smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1c[nH]c(CC(=O)N[C@@H](C#N)CC)[nH+]1 ZINC000602088532 349435255 /nfs/dbraw/zinc/43/52/55/349435255.db2.gz NDQYXCNIWBKYDF-MRVPVSSYSA-N 1 2 220.276 0.933 20 30 BCEDLO CCc1c[nH]c(CC(=O)N2CCO[C@H](C#N)C2)[nH+]1 ZINC000602099762 349440569 /nfs/dbraw/zinc/44/05/69/349440569.db2.gz ZBUJOGJNYIWXLU-SNVBAGLBSA-N 1 2 248.286 0.266 20 30 BCEDLO CCc1c[nH]c(CC(=O)N2CCOC[C@H]2C#N)[nH+]1 ZINC000602111857 349444172 /nfs/dbraw/zinc/44/41/72/349444172.db2.gz VBMJEOVQBQUJGE-SNVBAGLBSA-N 1 2 248.286 0.266 20 30 BCEDLO C[N@@H+]1CCOC[C@@H]1CNC(=O)C1(C#N)CCC1 ZINC000600422279 343976769 /nfs/dbraw/zinc/97/67/69/343976769.db2.gz UJIRZICQKJGDIQ-JTQLQIEISA-N 1 2 237.303 0.127 20 30 BCEDLO C[N@H+]1CCOC[C@@H]1CNC(=O)C1(C#N)CCC1 ZINC000600422279 343976772 /nfs/dbraw/zinc/97/67/72/343976772.db2.gz UJIRZICQKJGDIQ-JTQLQIEISA-N 1 2 237.303 0.127 20 30 BCEDLO Cn1cc(C[NH+]2CCN(CC#N)CC2)cn1 ZINC000070994905 136210950 /nfs/dbraw/zinc/21/09/50/136210950.db2.gz GBKHECWTVKSPOM-UHFFFAOYSA-N 1 2 219.292 0.061 20 30 BCEDLO CCc1c[nH]c(CC(=O)N2CC(C)(C#N)C2)[nH+]1 ZINC000602140478 349451315 /nfs/dbraw/zinc/45/13/15/349451315.db2.gz DWQPTYMWCRWMAU-UHFFFAOYSA-N 1 2 232.287 0.887 20 30 BCEDLO N#CCCC[N@@H+]1CCO[C@H](Cn2cccn2)C1 ZINC000105889359 136212292 /nfs/dbraw/zinc/21/22/92/136212292.db2.gz YRQIZFGQVCRLAQ-LBPRGKRZSA-N 1 2 234.303 0.888 20 30 BCEDLO N#CCCC[N@H+]1CCO[C@H](Cn2cccn2)C1 ZINC000105889359 136212293 /nfs/dbraw/zinc/21/22/93/136212293.db2.gz YRQIZFGQVCRLAQ-LBPRGKRZSA-N 1 2 234.303 0.888 20 30 BCEDLO CCc1c[nH]c(CC(=O)N2CC(C#N)C2)[nH+]1 ZINC000602158096 349464732 /nfs/dbraw/zinc/46/47/32/349464732.db2.gz FYOWRPBBVMFXCL-UHFFFAOYSA-N 1 2 218.260 0.497 20 30 BCEDLO C[C@@H](C#N)CNC(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000602288532 349494642 /nfs/dbraw/zinc/49/46/42/349494642.db2.gz VKTQCGUZWHSORW-DTWKUNHWSA-N 1 2 233.275 0.267 20 30 BCEDLO N#CCCN(CCC#N)C(=O)CCn1cc[nH+]c1 ZINC000299673837 398151390 /nfs/dbraw/zinc/15/13/90/398151390.db2.gz PVBZLGMYXWVKHV-UHFFFAOYSA-N 1 2 245.286 0.929 20 30 BCEDLO CC#CCN(C)C(=O)[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000615407060 365563255 /nfs/dbraw/zinc/56/32/55/365563255.db2.gz PXSUYKKGTKFVEA-SNVBAGLBSA-N 1 2 231.299 0.996 20 30 BCEDLO CC#CCN(C)C(=O)[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000615407060 365563260 /nfs/dbraw/zinc/56/32/60/365563260.db2.gz PXSUYKKGTKFVEA-SNVBAGLBSA-N 1 2 231.299 0.996 20 30 BCEDLO Cn1cnc(C[NH2+][C@H]2CCC[C@H](C#N)C2)n1 ZINC000185871967 136220208 /nfs/dbraw/zinc/22/02/08/136220208.db2.gz OLHYWOFHCIINKT-UWVGGRQHSA-N 1 2 219.292 0.987 20 30 BCEDLO Cc1cc(N[C@H](C)CC(N)=O)c(C#N)c[nH+]1 ZINC000399546453 262838558 /nfs/dbraw/zinc/83/85/58/262838558.db2.gz BBJGEPWKVHGILW-MRVPVSSYSA-N 1 2 218.260 0.359 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+](C)Cc1conc1CC ZINC000293346441 136229694 /nfs/dbraw/zinc/22/96/94/136229694.db2.gz HMMDZJORUMZVBA-JTQLQIEISA-N 1 2 249.314 0.807 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+](C)Cc1conc1CC ZINC000293346441 136229695 /nfs/dbraw/zinc/22/96/95/136229695.db2.gz HMMDZJORUMZVBA-JTQLQIEISA-N 1 2 249.314 0.807 20 30 BCEDLO Cc1c[nH]c(CN2CCO[C@@H](C#N)C2)[nH+]1 ZINC000600117308 342673989 /nfs/dbraw/zinc/67/39/89/342673989.db2.gz LNIBDYFPUOMJGJ-VIFPVBQESA-N 1 2 206.249 0.443 20 30 BCEDLO CC#CC[NH+]1CCN(C(=O)c2cccn2C)CC1 ZINC000607726799 342782420 /nfs/dbraw/zinc/78/24/20/342782420.db2.gz MQJLDFYQGKMLQB-UHFFFAOYSA-N 1 2 245.326 0.806 20 30 BCEDLO N#CCC(=O)N1CCC[C@H]([NH+]2CCOCC2)C1 ZINC000394545680 342805605 /nfs/dbraw/zinc/80/56/05/342805605.db2.gz DSPFZZIUUGCCCT-NSHDSACASA-N 1 2 237.303 0.223 20 30 BCEDLO N#CCC(=O)N1CCC[C@@H]([NH+]2CCOCC2)C1 ZINC000394545664 342805644 /nfs/dbraw/zinc/80/56/44/342805644.db2.gz DSPFZZIUUGCCCT-LLVKDONJSA-N 1 2 237.303 0.223 20 30 BCEDLO COCC#CC[NH2+][C@H](C)c1nncn1C ZINC000380007964 538983869 /nfs/dbraw/zinc/98/38/69/538983869.db2.gz PXQMUYXHPHWUDF-SECBINFHSA-N 1 2 208.265 0.116 20 30 BCEDLO C[C@H](CC#N)[NH2+]Cc1cn(C)nc1[N+](=O)[O-] ZINC000602606777 349628839 /nfs/dbraw/zinc/62/88/39/349628839.db2.gz DGGYYYIDLJAMDT-SSDOTTSWSA-N 1 2 223.236 0.720 20 30 BCEDLO C=CCC[C@H](O)C[N@@H+]1CC[S@@](=O)[C@@H](C)C1 ZINC000351333211 136244185 /nfs/dbraw/zinc/24/41/85/136244185.db2.gz UPGHXXGQQBOIDZ-ZIBATOQPSA-N 1 2 231.361 0.766 20 30 BCEDLO C=CCC[C@H](O)C[N@H+]1CC[S@@](=O)[C@@H](C)C1 ZINC000351333211 136244186 /nfs/dbraw/zinc/24/41/86/136244186.db2.gz UPGHXXGQQBOIDZ-ZIBATOQPSA-N 1 2 231.361 0.766 20 30 BCEDLO CC(=O)C[NH+]1C[C@H](C)N(CC#N)[C@@H](C)C1 ZINC000639699229 398325024 /nfs/dbraw/zinc/32/50/24/398325024.db2.gz WYKQALLPZVCRSX-UWVGGRQHSA-N 1 2 209.293 0.494 20 30 BCEDLO COC(=O)c1cc(C[NH2+]CC2(C#N)CC2)on1 ZINC000602642045 349654513 /nfs/dbraw/zinc/65/45/13/349654513.db2.gz HGVXHCCPMIDOPV-UHFFFAOYSA-N 1 2 235.243 0.855 20 30 BCEDLO C[C@H](CC1(C#N)CCOCC1)[NH2+]Cc1c[nH]nn1 ZINC000602713469 349705596 /nfs/dbraw/zinc/70/55/96/349705596.db2.gz BPINCMCHBMSSPC-SNVBAGLBSA-N 1 2 249.318 0.993 20 30 BCEDLO C[C@H](CC1(C#N)CCOCC1)[NH2+]Cc1cn[nH]n1 ZINC000602713469 349705598 /nfs/dbraw/zinc/70/55/98/349705598.db2.gz BPINCMCHBMSSPC-SNVBAGLBSA-N 1 2 249.318 0.993 20 30 BCEDLO CCC#C[C@H](C)[NH+]1CCN(c2nccnn2)CC1 ZINC000625641984 344022727 /nfs/dbraw/zinc/02/27/27/344022727.db2.gz JLRWVUKNIQESDA-LBPRGKRZSA-N 1 2 245.330 0.796 20 30 BCEDLO CC#CC[N@H+](C)Cc1cn(C)nc1[N+](=O)[O-] ZINC000602831613 349767355 /nfs/dbraw/zinc/76/73/55/349767355.db2.gz JXGSTSIJTPSKKF-UHFFFAOYSA-N 1 2 222.248 0.783 20 30 BCEDLO CC#CC[N@@H+](C)Cc1cn(C)nc1[N+](=O)[O-] ZINC000602831613 349767360 /nfs/dbraw/zinc/76/73/60/349767360.db2.gz JXGSTSIJTPSKKF-UHFFFAOYSA-N 1 2 222.248 0.783 20 30 BCEDLO CCN1CC[N@H+](CC2(CC#N)CC2)CC1=O ZINC000602811113 349754699 /nfs/dbraw/zinc/75/46/99/349754699.db2.gz WZLPPZAZMJKXON-UHFFFAOYSA-N 1 2 221.304 0.844 20 30 BCEDLO CCN1CC[N@@H+](CC2(CC#N)CC2)CC1=O ZINC000602811113 349754701 /nfs/dbraw/zinc/75/47/01/349754701.db2.gz WZLPPZAZMJKXON-UHFFFAOYSA-N 1 2 221.304 0.844 20 30 BCEDLO Cn1c[nH+]cc1CNC(=O)N1CCCO1 ZINC000329750064 136263085 /nfs/dbraw/zinc/26/30/85/136263085.db2.gz USXNEGNENGYMRJ-UHFFFAOYSA-N 1 2 210.237 0.471 20 30 BCEDLO CCN(C[C@@H](C)C#N)C(=O)C[NH2+][C@H](C)CC#N ZINC000602863049 349774768 /nfs/dbraw/zinc/77/47/68/349774768.db2.gz NBIRMSGVLVZRJI-WDEREUQCSA-N 1 2 236.319 0.886 20 30 BCEDLO C[C@@H](O)[C@H]1C[N@H+](CC2(CC#N)CC2)CCO1 ZINC000602845695 349782916 /nfs/dbraw/zinc/78/29/16/349782916.db2.gz JVJOPTSXUGTTMP-GHMZBOCLSA-N 1 2 224.304 0.762 20 30 BCEDLO C[C@@H](O)[C@H]1C[N@@H+](CC2(CC#N)CC2)CCO1 ZINC000602845695 349782918 /nfs/dbraw/zinc/78/29/18/349782918.db2.gz JVJOPTSXUGTTMP-GHMZBOCLSA-N 1 2 224.304 0.762 20 30 BCEDLO CCCCOCCNC(=O)C[NH2+][C@@H](C)CC#N ZINC000602859816 349770476 /nfs/dbraw/zinc/77/04/76/349770476.db2.gz AVSZSPKDZWCHPY-NSHDSACASA-N 1 2 241.335 0.811 20 30 BCEDLO C[C@@H](CC#N)[NH2+]CC(=O)N(C)Cc1cnn(C)c1 ZINC000602859929 349771785 /nfs/dbraw/zinc/77/17/85/349771785.db2.gz BJBBKJCQRLOISL-JTQLQIEISA-N 1 2 249.318 0.270 20 30 BCEDLO C[C@@H]1C[NH+](Cc2cn(C)cn2)C[C@@H](C)N1CC#N ZINC000602855380 349788310 /nfs/dbraw/zinc/78/83/10/349788310.db2.gz TWEFPIILGQWUGE-VXGBXAGGSA-N 1 2 247.346 0.838 20 30 BCEDLO C[C@@]1(F)CCC[N@H+](CC(=O)NCC#N)C1 ZINC000336270173 136263686 /nfs/dbraw/zinc/26/36/86/136263686.db2.gz QNVHSOAPFFCLSP-SNVBAGLBSA-N 1 2 213.256 0.450 20 30 BCEDLO C[C@@]1(F)CCC[N@@H+](CC(=O)NCC#N)C1 ZINC000336270173 136263687 /nfs/dbraw/zinc/26/36/87/136263687.db2.gz QNVHSOAPFFCLSP-SNVBAGLBSA-N 1 2 213.256 0.450 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@H+](C)Cc1cnccn1 ZINC000174643789 187226823 /nfs/dbraw/zinc/22/68/23/187226823.db2.gz MFNXGBRWOMBHHC-SNVBAGLBSA-N 1 2 232.287 0.046 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@@H+](C)Cc1cnccn1 ZINC000174643789 187226825 /nfs/dbraw/zinc/22/68/25/187226825.db2.gz MFNXGBRWOMBHHC-SNVBAGLBSA-N 1 2 232.287 0.046 20 30 BCEDLO C#CC[NH+](CC#C)CC(=O)N1CCC[C@H](C)C1 ZINC000174524185 187227511 /nfs/dbraw/zinc/22/75/11/187227511.db2.gz UFOZHYMBIKGIBP-ZDUSSCGKSA-N 1 2 232.327 0.813 20 30 BCEDLO CC#CC[NH2+]Cc1cn(Cc2noc(C)n2)nn1 ZINC000640893207 362069801 /nfs/dbraw/zinc/06/98/01/362069801.db2.gz IZFHRZNTEKJXGH-UHFFFAOYSA-N 1 2 246.274 0.131 20 30 BCEDLO C[C@H](CC#N)[NH2+]CC(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000602864463 349795911 /nfs/dbraw/zinc/79/59/11/349795911.db2.gz RJVLCFDGJUOXSN-MXWKQRLJSA-N 1 2 239.319 0.514 20 30 BCEDLO C=C(C)Cn1cc(C[NH2+]CC#CC)nn1 ZINC000640804431 362052811 /nfs/dbraw/zinc/05/28/11/362052811.db2.gz YOTPIXVJHLXHIQ-UHFFFAOYSA-N 1 2 204.277 0.967 20 30 BCEDLO CC#CC[NH2+]Cc1cn([C@H](C)C(=O)N(C)C)nn1 ZINC000640876374 362068361 /nfs/dbraw/zinc/06/83/61/362068361.db2.gz JFTUTPVLZKFDRW-SNVBAGLBSA-N 1 2 249.318 0.040 20 30 BCEDLO CCOC(=O)C[C@H]1C[C@H](OC)C[N@@H+]1CCC#N ZINC000372273425 136269335 /nfs/dbraw/zinc/26/93/35/136269335.db2.gz MGMJWBFPODBDIN-MNOVXSKESA-N 1 2 240.303 0.943 20 30 BCEDLO CCOC(=O)C[C@H]1C[C@H](OC)C[N@H+]1CCC#N ZINC000372273425 136269336 /nfs/dbraw/zinc/26/93/36/136269336.db2.gz MGMJWBFPODBDIN-MNOVXSKESA-N 1 2 240.303 0.943 20 30 BCEDLO C[C@H](CC#N)[NH2+]CC(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000602864465 349797289 /nfs/dbraw/zinc/79/72/89/349797289.db2.gz RJVLCFDGJUOXSN-VWYCJHECSA-N 1 2 239.319 0.514 20 30 BCEDLO C[C@H](CC#N)[NH2+][C@@H](C)C(=O)Nc1ncccn1 ZINC000602868135 349798581 /nfs/dbraw/zinc/79/85/81/349798581.db2.gz GYGDRXKRSDFGNL-BDAKNGLRSA-N 1 2 233.275 0.695 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)CC1CC1 ZINC000576884260 365714300 /nfs/dbraw/zinc/71/43/00/365714300.db2.gz KRNLNYWTCKQPBR-NSHDSACASA-N 1 2 209.293 0.747 20 30 BCEDLO COCCCNC(=O)C[NH2+][C@H](C)CC#N ZINC000602866398 349798028 /nfs/dbraw/zinc/79/80/28/349798028.db2.gz ZROIENSUGLINER-SECBINFHSA-N 1 2 213.281 0.031 20 30 BCEDLO COCCCNC(=O)C[NH2+][C@@H](C)CC#N ZINC000602866399 349798106 /nfs/dbraw/zinc/79/81/06/349798106.db2.gz ZROIENSUGLINER-VIFPVBQESA-N 1 2 213.281 0.031 20 30 BCEDLO CC[N@H+](CCC#N)[C@@H](C)C(=O)NC(=O)NC ZINC000042454516 136272588 /nfs/dbraw/zinc/27/25/88/136272588.db2.gz NMXQVKAQLMQFNW-QMMMGPOBSA-N 1 2 226.280 0.066 20 30 BCEDLO CC[N@@H+](CCC#N)[C@@H](C)C(=O)NC(=O)NC ZINC000042454516 136272589 /nfs/dbraw/zinc/27/25/89/136272589.db2.gz NMXQVKAQLMQFNW-QMMMGPOBSA-N 1 2 226.280 0.066 20 30 BCEDLO C[C@@H](CC#N)[NH2+]CC(=O)Nc1nccs1 ZINC000602870744 349802366 /nfs/dbraw/zinc/80/23/66/349802366.db2.gz WGJMRBKCSTVRLK-ZETCQYMHSA-N 1 2 224.289 0.973 20 30 BCEDLO CC#CC[N@H+](C)CC(=O)NC[C@@H]1CCCO1 ZINC000298126096 343237657 /nfs/dbraw/zinc/23/76/57/343237657.db2.gz KQHKOQSVWRBXQY-NSHDSACASA-N 1 2 224.304 0.237 20 30 BCEDLO CC#CC[N@@H+](C)CC(=O)NC[C@@H]1CCCO1 ZINC000298126096 343237659 /nfs/dbraw/zinc/23/76/59/343237659.db2.gz KQHKOQSVWRBXQY-NSHDSACASA-N 1 2 224.304 0.237 20 30 BCEDLO CC#CCCNC(=O)CCc1c[nH+]cn1C ZINC000339167528 136280578 /nfs/dbraw/zinc/28/05/78/136280578.db2.gz XHHCOXDCKGIIDX-UHFFFAOYSA-N 1 2 219.288 0.882 20 30 BCEDLO C=CCN1CC[C@H]([NH2+][C@@H](C)CC#N)C1=O ZINC000602871928 349803462 /nfs/dbraw/zinc/80/34/62/349803462.db2.gz YOOPTYXBWTZINM-UWVGGRQHSA-N 1 2 207.277 0.665 20 30 BCEDLO N#Cc1ccc(C(=O)NCCc2[nH]cc[nH+]2)[nH]1 ZINC000343580757 343257148 /nfs/dbraw/zinc/25/71/48/343257148.db2.gz MUTMXSINRYOUBL-UHFFFAOYSA-N 1 2 229.243 0.582 20 30 BCEDLO C[NH+]1CCN(C(=O)C#Cc2ccccc2)CC1 ZINC000034117304 343264826 /nfs/dbraw/zinc/26/48/26/343264826.db2.gz GBFSSRITBGLFCJ-UHFFFAOYSA-N 1 2 228.295 0.812 20 30 BCEDLO N#C[C@H]1CSCCN1C(=O)C=Cc1c[nH]c[nH+]1 ZINC000284341743 136287244 /nfs/dbraw/zinc/28/72/44/136287244.db2.gz JJOMZSPJGARQSK-YOLVWIGZSA-N 1 2 248.311 0.890 20 30 BCEDLO C=CCN1CC[C@@H]([NH2+][C@@H](C)CC#N)C1=O ZINC000602871930 349803752 /nfs/dbraw/zinc/80/37/52/349803752.db2.gz YOOPTYXBWTZINM-VHSXEESVSA-N 1 2 207.277 0.665 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)NC(=O)Nc1ccccc1 ZINC000192226175 259358862 /nfs/dbraw/zinc/35/88/62/259358862.db2.gz PSFIONMNBQJXFJ-UHFFFAOYSA-N 1 2 245.282 0.900 20 30 BCEDLO C#CC[N@H+](C)CC(=O)NC(=O)Nc1ccccc1 ZINC000192226175 259358864 /nfs/dbraw/zinc/35/88/64/259358864.db2.gz PSFIONMNBQJXFJ-UHFFFAOYSA-N 1 2 245.282 0.900 20 30 BCEDLO CC#CC[NH2+]Cc1cn(Cc2csnn2)nn1 ZINC000641069585 362181808 /nfs/dbraw/zinc/18/18/08/362181808.db2.gz VBQPLDLBWJIZLK-UHFFFAOYSA-N 1 2 248.315 0.291 20 30 BCEDLO CC#CC[NH2+]Cc1cn(C[C@H](C)OC)nn1 ZINC000641083889 362204991 /nfs/dbraw/zinc/20/49/91/362204991.db2.gz XBPUIEJHYBYYME-JTQLQIEISA-N 1 2 222.292 0.426 20 30 BCEDLO CC#CC[NH2+]Cc1cn([C@H](C)CCOC)nn1 ZINC000641086817 362215100 /nfs/dbraw/zinc/21/51/00/362215100.db2.gz SYLZGKNKMLENLT-LLVKDONJSA-N 1 2 236.319 0.989 20 30 BCEDLO CC#CC[NH2+]Cc1cn([C@@H](C)CCOC)nn1 ZINC000641086818 362215230 /nfs/dbraw/zinc/21/52/30/362215230.db2.gz SYLZGKNKMLENLT-NSHDSACASA-N 1 2 236.319 0.989 20 30 BCEDLO [O-]C(=[NH+][C@H]1CCc2[nH+]c[nH]c2C1)N1CCC1 ZINC000329600565 136366465 /nfs/dbraw/zinc/36/64/65/136366465.db2.gz KEFLJIQSMVIQPQ-QMMMGPOBSA-N 1 2 220.276 0.887 20 30 BCEDLO O=C(N[C@@H]1CCn2cc[nH+]c2C1)N1CCCO1 ZINC000329610560 136366857 /nfs/dbraw/zinc/36/68/57/136366857.db2.gz DBTHWNGISMRAMK-SECBINFHSA-N 1 2 236.275 0.749 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1cn(C(C)C)nn1 ZINC000289919358 136375439 /nfs/dbraw/zinc/37/54/39/136375439.db2.gz SFOGMOHWQIYUNX-SECBINFHSA-N 1 2 210.281 0.496 20 30 BCEDLO CO[C@H]1C[N@H+](CCOCCC#N)CCO1 ZINC000602896426 349812564 /nfs/dbraw/zinc/81/25/64/349812564.db2.gz GYQHVMDQCRUYOT-SNVBAGLBSA-N 1 2 214.265 0.221 20 30 BCEDLO CO[C@H]1C[N@@H+](CCOCCC#N)CCO1 ZINC000602896426 349812568 /nfs/dbraw/zinc/81/25/68/349812568.db2.gz GYQHVMDQCRUYOT-SNVBAGLBSA-N 1 2 214.265 0.221 20 30 BCEDLO CCOC(=O)C[C@H](O)C[N@H+](C)[C@@H](C)CC#N ZINC000135029693 343495937 /nfs/dbraw/zinc/49/59/37/343495937.db2.gz CQCVBRLEBVFOBR-UWVGGRQHSA-N 1 2 228.292 0.534 20 30 BCEDLO CCOC(=O)C[C@H](O)C[N@@H+](C)[C@@H](C)CC#N ZINC000135029693 343495940 /nfs/dbraw/zinc/49/59/40/343495940.db2.gz CQCVBRLEBVFOBR-UWVGGRQHSA-N 1 2 228.292 0.534 20 30 BCEDLO CO[C@@H]1C[N@H+](C[C@H](O)CC(C)(C)C#N)CCO1 ZINC000602896362 349813244 /nfs/dbraw/zinc/81/32/44/349813244.db2.gz FXFFNMMBLWUKLS-MNOVXSKESA-N 1 2 242.319 0.592 20 30 BCEDLO CO[C@@H]1C[N@@H+](C[C@H](O)CC(C)(C)C#N)CCO1 ZINC000602896362 349813246 /nfs/dbraw/zinc/81/32/46/349813246.db2.gz FXFFNMMBLWUKLS-MNOVXSKESA-N 1 2 242.319 0.592 20 30 BCEDLO C[NH+]1CCC(C#N)(NC(=O)C(F)(F)F)CC1 ZINC000040366457 187263541 /nfs/dbraw/zinc/26/35/41/187263541.db2.gz CBUFJXWEQDFYLN-UHFFFAOYSA-N 1 2 235.209 0.653 20 30 BCEDLO CC(C)[C@](C)(C#N)NC(=O)Cn1cc[nH+]c1 ZINC000048393251 343580299 /nfs/dbraw/zinc/58/02/99/343580299.db2.gz ZINHSDFVMDIULK-NSHDSACASA-N 1 2 220.276 0.938 20 30 BCEDLO C[C@H]1C(=O)NCC[N@H+]1CCC(C)(C)C#N ZINC000087595638 343654632 /nfs/dbraw/zinc/65/46/32/343654632.db2.gz TZNISXRXFPWIDR-VIFPVBQESA-N 1 2 209.293 0.747 20 30 BCEDLO C[C@H]1C(=O)NCC[N@@H+]1CCC(C)(C)C#N ZINC000087595638 343654635 /nfs/dbraw/zinc/65/46/35/343654635.db2.gz TZNISXRXFPWIDR-VIFPVBQESA-N 1 2 209.293 0.747 20 30 BCEDLO C[N@H+](CC(=O)NCC#N)[C@H]1CCC[C@@H]1C#N ZINC000602977087 349842245 /nfs/dbraw/zinc/84/22/45/349842245.db2.gz XQEGFWSBPHUSMO-ZJUUUORDSA-N 1 2 220.276 0.250 20 30 BCEDLO C[N@@H+](CC(=O)NCC#N)[C@H]1CCC[C@@H]1C#N ZINC000602977087 349842250 /nfs/dbraw/zinc/84/22/50/349842250.db2.gz XQEGFWSBPHUSMO-ZJUUUORDSA-N 1 2 220.276 0.250 20 30 BCEDLO CNS(=O)(=O)CC[N@H+](C)[C@H]1CCC[C@@H]1C#N ZINC000602982692 349835222 /nfs/dbraw/zinc/83/52/22/349835222.db2.gz WVDVGAFPVSXCRJ-ZJUUUORDSA-N 1 2 245.348 0.160 20 30 BCEDLO CNS(=O)(=O)CC[N@@H+](C)[C@H]1CCC[C@@H]1C#N ZINC000602982692 349835224 /nfs/dbraw/zinc/83/52/24/349835224.db2.gz WVDVGAFPVSXCRJ-ZJUUUORDSA-N 1 2 245.348 0.160 20 30 BCEDLO C[C@H]1C[N@H+](CCNc2nccc(C#N)n2)CCO1 ZINC000576226300 343724798 /nfs/dbraw/zinc/72/47/98/343724798.db2.gz SMXNFBUQLZXUII-JTQLQIEISA-N 1 2 247.302 0.481 20 30 BCEDLO C[C@H]1C[N@@H+](CCNc2nccc(C#N)n2)CCO1 ZINC000576226300 343724800 /nfs/dbraw/zinc/72/48/00/343724800.db2.gz SMXNFBUQLZXUII-JTQLQIEISA-N 1 2 247.302 0.481 20 30 BCEDLO CC#CC[N@@H+]1CCO[C@](C)(C(=O)OCC)C1 ZINC000603002337 349854188 /nfs/dbraw/zinc/85/41/88/349854188.db2.gz DQWMLCHXHFGQLQ-LBPRGKRZSA-N 1 2 225.288 0.664 20 30 BCEDLO CC#CC[N@H+]1CCO[C@](C)(C(=O)OCC)C1 ZINC000603002337 349854189 /nfs/dbraw/zinc/85/41/89/349854189.db2.gz DQWMLCHXHFGQLQ-LBPRGKRZSA-N 1 2 225.288 0.664 20 30 BCEDLO C=C[C@@H](C(=O)OC)n1cc(Cn2cc[nH+]c2)nn1 ZINC000603233054 349891916 /nfs/dbraw/zinc/89/19/16/349891916.db2.gz HDMRCJZZBAUSNH-JTQLQIEISA-N 1 2 247.258 0.423 20 30 BCEDLO CC[C@H](CC#N)[NH2+]CC(=O)NCC(F)(F)F ZINC000393701905 343912405 /nfs/dbraw/zinc/91/24/05/343912405.db2.gz IRBWUSZGHLQTOR-SSDOTTSWSA-N 1 2 237.225 0.947 20 30 BCEDLO CC#CC[NH2+]Cc1cn(CC(C)(C)O)nn1 ZINC000641209683 362270163 /nfs/dbraw/zinc/27/01/63/362270163.db2.gz AWPQGPXRSOPGFG-UHFFFAOYSA-N 1 2 222.292 0.162 20 30 BCEDLO COCC#CC[N@@H+]1CCO[C@@H]2CCC[C@@H]21 ZINC000625853059 344124886 /nfs/dbraw/zinc/12/48/86/344124886.db2.gz LJYLEQHIOUSBBL-NWDGAFQWSA-N 1 2 209.289 0.890 20 30 BCEDLO COCC#CC[N@H+]1CCO[C@@H]2CCC[C@@H]21 ZINC000625853059 344124889 /nfs/dbraw/zinc/12/48/89/344124889.db2.gz LJYLEQHIOUSBBL-NWDGAFQWSA-N 1 2 209.289 0.890 20 30 BCEDLO C=CC[C@H](C)NS(=O)(=O)CCn1cc[nH+]c1 ZINC000641333391 362366516 /nfs/dbraw/zinc/36/65/16/362366516.db2.gz GJHQXISSNKMZQN-JTQLQIEISA-N 1 2 243.332 0.767 20 30 BCEDLO C=C[C@@H](CO)[NH2+]Cc1nc(C#N)cs1 ZINC000336666221 192069328 /nfs/dbraw/zinc/06/93/28/192069328.db2.gz VIXQSPZGHFOYRE-ZETCQYMHSA-N 1 2 209.274 0.651 20 30 BCEDLO N#CC1(C[C@H](O)C[NH2+]CC(F)(F)CO)CC1 ZINC000600741695 344367604 /nfs/dbraw/zinc/36/76/04/344367604.db2.gz HFMUAOXAMZLZHD-QMMMGPOBSA-N 1 2 234.246 0.258 20 30 BCEDLO C[NH+]1CCN(C(=O)C2(C#N)CC3(CC3)C2)CC1 ZINC000600886051 344386505 /nfs/dbraw/zinc/38/65/05/344386505.db2.gz KIFRRLBRSQBJAG-UHFFFAOYSA-N 1 2 233.315 0.844 20 30 BCEDLO CN(C)C(=O)C[N@H+](C)Cc1ccnc(C#N)c1 ZINC000068765725 344493466 /nfs/dbraw/zinc/49/34/66/344493466.db2.gz YLDKOIKRLAPMLQ-UHFFFAOYSA-N 1 2 232.287 0.473 20 30 BCEDLO CN(C)C(=O)C[N@@H+](C)Cc1ccnc(C#N)c1 ZINC000068765725 344493468 /nfs/dbraw/zinc/49/34/68/344493468.db2.gz YLDKOIKRLAPMLQ-UHFFFAOYSA-N 1 2 232.287 0.473 20 30 BCEDLO CCNC(=O)C[N@H+](CC)Cc1ccnc(C#N)c1 ZINC000068766218 344494687 /nfs/dbraw/zinc/49/46/87/344494687.db2.gz ONMUHHZKKSPESB-UHFFFAOYSA-N 1 2 246.314 0.911 20 30 BCEDLO CCNC(=O)C[N@@H+](CC)Cc1ccnc(C#N)c1 ZINC000068766218 344494688 /nfs/dbraw/zinc/49/46/88/344494688.db2.gz ONMUHHZKKSPESB-UHFFFAOYSA-N 1 2 246.314 0.911 20 30 BCEDLO CCOC[C@H]1C[N@H+](CC#CCOC)CCO1 ZINC000528725294 262967826 /nfs/dbraw/zinc/96/78/26/262967826.db2.gz PUWCLJLEXUNVQM-GFCCVEGCSA-N 1 2 227.304 0.374 20 30 BCEDLO CCOC[C@H]1C[N@@H+](CC#CCOC)CCO1 ZINC000528725294 262967827 /nfs/dbraw/zinc/96/78/27/262967827.db2.gz PUWCLJLEXUNVQM-GFCCVEGCSA-N 1 2 227.304 0.374 20 30 BCEDLO C=C[C@H](CO)NC(=O)[C@H]1CCn2cc(C)[nH+]c2C1 ZINC000628149304 344836224 /nfs/dbraw/zinc/83/62/24/344836224.db2.gz TYXUOYNPHJGEGE-WDEREUQCSA-N 1 2 249.314 0.417 20 30 BCEDLO C#CCN(CC#C)C(=O)[C@@H]1CCn2c[nH+]cc2C1 ZINC000153200119 344836355 /nfs/dbraw/zinc/83/63/55/344836355.db2.gz AHTSTEKQMAJDGB-GFCCVEGCSA-N 1 2 241.294 0.541 20 30 BCEDLO C=C(Cl)CNC(=O)NCC[NH+]1CCOCC1 ZINC000077790038 344827271 /nfs/dbraw/zinc/82/72/71/344827271.db2.gz IDABXMOKKYMTPF-UHFFFAOYSA-N 1 2 247.726 0.370 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@@H+]1CCOC2(CCC2)C1 ZINC000154220245 345020932 /nfs/dbraw/zinc/02/09/32/345020932.db2.gz HCQIKHQQUZKQPZ-LLVKDONJSA-N 1 2 238.331 0.932 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@H+]1CCOC2(CCC2)C1 ZINC000154220245 345020936 /nfs/dbraw/zinc/02/09/36/345020936.db2.gz HCQIKHQQUZKQPZ-LLVKDONJSA-N 1 2 238.331 0.932 20 30 BCEDLO CC#CCNC(=O)[C@@H]1CCn2cc[nH+]c2C1 ZINC000154410497 345034248 /nfs/dbraw/zinc/03/42/48/345034248.db2.gz KEARRZWGVRDFTD-SNVBAGLBSA-N 1 2 217.272 0.585 20 30 BCEDLO C#CC[N@H+]1CC[C@@H](S(=O)(=O)N2CCCC2)C1 ZINC000135728327 192088049 /nfs/dbraw/zinc/08/80/49/192088049.db2.gz CFTCDYANFUYNMS-LLVKDONJSA-N 1 2 242.344 0.120 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H](S(=O)(=O)N2CCCC2)C1 ZINC000135728327 192088050 /nfs/dbraw/zinc/08/80/50/192088050.db2.gz CFTCDYANFUYNMS-LLVKDONJSA-N 1 2 242.344 0.120 20 30 BCEDLO CCCC[N@@H+]1CCOC[C@@H]1C(=O)N[C@H](C)C#N ZINC000248636559 345438038 /nfs/dbraw/zinc/43/80/38/345438038.db2.gz KZRMCQCIPOWALL-GHMZBOCLSA-N 1 2 239.319 0.516 20 30 BCEDLO CCCC[N@H+]1CCOC[C@@H]1C(=O)N[C@H](C)C#N ZINC000248636559 345438042 /nfs/dbraw/zinc/43/80/42/345438042.db2.gz KZRMCQCIPOWALL-GHMZBOCLSA-N 1 2 239.319 0.516 20 30 BCEDLO C=C1CN(c2nc(C)[nH+]c(N(C)C)n2)C1 ZINC000641659951 362585269 /nfs/dbraw/zinc/58/52/69/362585269.db2.gz XPVCPMFSYGDKTH-UHFFFAOYSA-N 1 2 205.265 0.622 20 30 BCEDLO C=C1CN(c2nc(N(C)C)nc(C)[nH+]2)C1 ZINC000641659951 362585274 /nfs/dbraw/zinc/58/52/74/362585274.db2.gz XPVCPMFSYGDKTH-UHFFFAOYSA-N 1 2 205.265 0.622 20 30 BCEDLO C[N@H+](CCC#N)CCn1nc2ccccn2c1=O ZINC000083217581 345505166 /nfs/dbraw/zinc/50/51/66/345505166.db2.gz JARCROCAZRAZOT-UHFFFAOYSA-N 1 2 245.286 0.341 20 30 BCEDLO C[N@@H+](CCC#N)CCn1nc2ccccn2c1=O ZINC000083217581 345505167 /nfs/dbraw/zinc/50/51/67/345505167.db2.gz JARCROCAZRAZOT-UHFFFAOYSA-N 1 2 245.286 0.341 20 30 BCEDLO NC(CCO)=[NH+]OCc1ccccc1[N+](=O)[O-] ZINC000136073182 345473681 /nfs/dbraw/zinc/47/36/81/345473681.db2.gz GOYLGYIGBNXHBP-UHFFFAOYSA-N 1 2 239.231 0.766 20 30 BCEDLO CC[C@@](C)(C#N)C(=O)N1CC[NH+](C)CC1 ZINC000136160558 345483235 /nfs/dbraw/zinc/48/32/35/345483235.db2.gz VULXAKCAQAYGKB-NSHDSACASA-N 1 2 209.293 0.700 20 30 BCEDLO N#CCn1cc(C[NH+]2CCSCC2)nn1 ZINC000600973865 345541356 /nfs/dbraw/zinc/54/13/56/345541356.db2.gz ZGNVWHMUDVWGLK-UHFFFAOYSA-N 1 2 223.305 0.350 20 30 BCEDLO Cc1nc(C(=O)N2CC[NH+](C)CC2)ccc1C#N ZINC000070251575 345552968 /nfs/dbraw/zinc/55/29/68/345552968.db2.gz CYPULCCDIIKYGX-UHFFFAOYSA-N 1 2 244.298 0.649 20 30 BCEDLO CC#CCn1cc[nH+]c1CN1CCOCC1 ZINC000641727442 362647603 /nfs/dbraw/zinc/64/76/03/362647603.db2.gz YVYXKTQMRZVYTI-UHFFFAOYSA-N 1 2 219.288 0.739 20 30 BCEDLO C[C@]1(C#N)CCC[N@H+](CCN2CCNC2=O)C1 ZINC000588967136 345836427 /nfs/dbraw/zinc/83/64/27/345836427.db2.gz PHRTUFNDPDJDHR-GFCCVEGCSA-N 1 2 236.319 0.637 20 30 BCEDLO C[C@]1(C#N)CCC[N@@H+](CCN2CCNC2=O)C1 ZINC000588967136 345836428 /nfs/dbraw/zinc/83/64/28/345836428.db2.gz PHRTUFNDPDJDHR-GFCCVEGCSA-N 1 2 236.319 0.637 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@H+](C)Cc1cnn(C)c1 ZINC000027539492 347088813 /nfs/dbraw/zinc/08/88/13/347088813.db2.gz KIGXVUAZIABZIZ-JTQLQIEISA-N 1 2 236.319 0.543 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@@H+](C)Cc1cnn(C)c1 ZINC000027539492 347088818 /nfs/dbraw/zinc/08/88/18/347088818.db2.gz KIGXVUAZIABZIZ-JTQLQIEISA-N 1 2 236.319 0.543 20 30 BCEDLO CC(C)C[C@H](C(=O)NCC#CCO)n1cc[nH+]c1 ZINC000635900659 346106594 /nfs/dbraw/zinc/10/65/94/346106594.db2.gz QAFFPFRQRSATLU-GFCCVEGCSA-N 1 2 249.314 0.582 20 30 BCEDLO C=C(C)[C@H](CO)[N@@H+](C)Cc1nccn1C ZINC000679217544 488317569 /nfs/dbraw/zinc/31/75/69/488317569.db2.gz CYHRUVNEPYPJKT-JTQLQIEISA-N 1 2 209.293 0.789 20 30 BCEDLO C=C(C)[C@H](CO)[N@H+](C)Cc1nccn1C ZINC000679217544 488317572 /nfs/dbraw/zinc/31/75/72/488317572.db2.gz CYHRUVNEPYPJKT-JTQLQIEISA-N 1 2 209.293 0.789 20 30 BCEDLO CN(Cc1[nH+]ccn1C)c1cncc(C#N)n1 ZINC000401203835 346449377 /nfs/dbraw/zinc/44/93/77/346449377.db2.gz BDMXQGXLGAPVIR-UHFFFAOYSA-N 1 2 228.259 0.718 20 30 BCEDLO N#Cc1cncc(NCC[NH+]2CCOCC2)n1 ZINC000401255352 346523485 /nfs/dbraw/zinc/52/34/85/346523485.db2.gz DMYJMWHXPLMDTN-UHFFFAOYSA-N 1 2 233.275 0.092 20 30 BCEDLO C=C[C@H]([NH2+][C@@H](C)[C@@H]1CCOC1)C(=O)OC ZINC000301053096 346572527 /nfs/dbraw/zinc/57/25/27/346572527.db2.gz XNCPZTQWJPOQAK-AEJSXWLSSA-N 1 2 213.277 0.729 20 30 BCEDLO CC[NH+]1CCN(S(=O)(=O)CCCC#N)CC1 ZINC000104104207 346594962 /nfs/dbraw/zinc/59/49/62/346594962.db2.gz RUFNSOCEDSHOLG-UHFFFAOYSA-N 1 2 245.348 0.257 20 30 BCEDLO N#Cc1cncnc1NCCNc1cccc[nH+]1 ZINC000589103778 346664836 /nfs/dbraw/zinc/66/48/36/346664836.db2.gz LROQAPJECFHRPR-UHFFFAOYSA-N 1 2 240.270 0.689 20 30 BCEDLO C=CC[C@H](CO)NC(=O)C(C)(C)c1c[nH]c[nH+]1 ZINC000621991264 370647609 /nfs/dbraw/zinc/64/76/09/370647609.db2.gz MFEFDDNIEXRACM-SECBINFHSA-N 1 2 237.303 0.741 20 30 BCEDLO N#Cc1cccc(C(=O)Nc2cc[nH+]cc2O)n1 ZINC000589402156 346698323 /nfs/dbraw/zinc/69/83/23/346698323.db2.gz MAGSFFOEHYVXQF-UHFFFAOYSA-N 1 2 240.222 0.728 20 30 BCEDLO N#Cc1csc(C[N@H+]2C[C@H]3[C@H](CO)[C@H]3C2)n1 ZINC000590053408 346768170 /nfs/dbraw/zinc/76/81/70/346768170.db2.gz XALHHVOYSJYERD-MYJAWHEDSA-N 1 2 235.312 0.685 20 30 BCEDLO N#Cc1csc(C[N@@H+]2C[C@H]3[C@H](CO)[C@H]3C2)n1 ZINC000590053408 346768171 /nfs/dbraw/zinc/76/81/71/346768171.db2.gz XALHHVOYSJYERD-MYJAWHEDSA-N 1 2 235.312 0.685 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CC[C@@H](n2cccn2)C1 ZINC000589747782 346735567 /nfs/dbraw/zinc/73/55/67/346735567.db2.gz IIVAPLCBJGILHK-GHMZBOCLSA-N 1 2 235.287 0.858 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CC[C@@H](n2cccn2)C1 ZINC000589747782 346735569 /nfs/dbraw/zinc/73/55/69/346735569.db2.gz IIVAPLCBJGILHK-GHMZBOCLSA-N 1 2 235.287 0.858 20 30 BCEDLO C[C@@H]1C[C@H]1C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000589827007 346741888 /nfs/dbraw/zinc/74/18/88/346741888.db2.gz YZIDQUAUEDNFIQ-KKZNHRDASA-N 1 2 209.293 0.602 20 30 BCEDLO CC/C=C/CCO[NH+]=C(N)CN1CCOCC1 ZINC000184432288 347162038 /nfs/dbraw/zinc/16/20/38/347162038.db2.gz JKKOCOQZCCFGHC-ONEGZZNKSA-N 1 2 241.335 0.964 20 30 BCEDLO CC1CC(C#N)(C(=O)NCc2c[nH+]cn2C)C1 ZINC000388459528 347416144 /nfs/dbraw/zinc/41/61/44/347416144.db2.gz XPFSXLFAZBJRFV-UHFFFAOYSA-N 1 2 232.287 0.976 20 30 BCEDLO C=CCOCC(=O)N(C)Cc1c[nH+]c[nH]1 ZINC000616924409 347454341 /nfs/dbraw/zinc/45/43/41/347454341.db2.gz IQVBPPRIBDQTMA-UHFFFAOYSA-N 1 2 209.249 0.571 20 30 BCEDLO C=CCOCC(=O)N(C)Cc1c[nH]c[nH+]1 ZINC000616924409 347454345 /nfs/dbraw/zinc/45/43/45/347454345.db2.gz IQVBPPRIBDQTMA-UHFFFAOYSA-N 1 2 209.249 0.571 20 30 BCEDLO CN(CCC#N)C(=O)CC[N@H+](C)Cc1ncc[nH]1 ZINC000590601412 347475799 /nfs/dbraw/zinc/47/57/99/347475799.db2.gz VKJZJNGMFCTCOH-UHFFFAOYSA-N 1 2 249.318 0.604 20 30 BCEDLO CN(CCC#N)C(=O)CC[N@@H+](C)Cc1ncc[nH]1 ZINC000590601412 347475802 /nfs/dbraw/zinc/47/58/02/347475802.db2.gz VKJZJNGMFCTCOH-UHFFFAOYSA-N 1 2 249.318 0.604 20 30 BCEDLO C=CCCOCC(=O)NCc1[nH+]ccn1C ZINC000590736958 347501458 /nfs/dbraw/zinc/50/14/58/347501458.db2.gz OQSHQMQSWAZNNA-UHFFFAOYSA-N 1 2 223.276 0.629 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+](C)CC(C)(C)CO ZINC000590748072 347502901 /nfs/dbraw/zinc/50/29/01/347502901.db2.gz MLALEZVZILFEMR-VIFPVBQESA-N 1 2 215.293 0.664 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+](C)CC(C)(C)CO ZINC000590748072 347502903 /nfs/dbraw/zinc/50/29/03/347502903.db2.gz MLALEZVZILFEMR-VIFPVBQESA-N 1 2 215.293 0.664 20 30 BCEDLO N#Cc1cncnc1NCc1ccc(N)[nH+]c1 ZINC000308394430 347588373 /nfs/dbraw/zinc/58/83/73/347588373.db2.gz USHAEKPJLWRDEW-UHFFFAOYSA-N 1 2 226.243 0.938 20 30 BCEDLO N#CCC[N@H+]1C[C@@H]2CCC[C@@H]2[C@@H]1C(N)=O ZINC000364956359 347605526 /nfs/dbraw/zinc/60/55/26/347605526.db2.gz SHYKWOCVPIFXAY-LPEHRKFASA-N 1 2 207.277 0.486 20 30 BCEDLO N#CCC[N@@H+]1C[C@@H]2CCC[C@@H]2[C@@H]1C(N)=O ZINC000364956359 347605527 /nfs/dbraw/zinc/60/55/27/347605527.db2.gz SHYKWOCVPIFXAY-LPEHRKFASA-N 1 2 207.277 0.486 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CC[C@@H](C(=O)N(C)C)C1 ZINC000591048052 347615441 /nfs/dbraw/zinc/61/54/41/347615441.db2.gz FMRIFRMDYLOSDL-NXEZZACHSA-N 1 2 240.303 0.124 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CC[C@@H](C(=O)N(C)C)C1 ZINC000591048052 347615443 /nfs/dbraw/zinc/61/54/43/347615443.db2.gz FMRIFRMDYLOSDL-NXEZZACHSA-N 1 2 240.303 0.124 20 30 BCEDLO C=C[C@@H]([NH2+]C[C@H](C)CCOC)C(=O)OC ZINC000591377400 347651174 /nfs/dbraw/zinc/65/11/74/347651174.db2.gz ZBJBAUAFOJVUQK-NXEZZACHSA-N 1 2 215.293 0.976 20 30 BCEDLO C[N@H+](CCCO)Cc1ccncc1C#N ZINC000592120491 347736648 /nfs/dbraw/zinc/73/66/48/347736648.db2.gz DABQNTINRIAHAZ-UHFFFAOYSA-N 1 2 205.261 0.767 20 30 BCEDLO C[N@@H+](CCCO)Cc1ccncc1C#N ZINC000592120491 347736651 /nfs/dbraw/zinc/73/66/51/347736651.db2.gz DABQNTINRIAHAZ-UHFFFAOYSA-N 1 2 205.261 0.767 20 30 BCEDLO N#Cc1cnccc1C[N@H+]1CCC[C@@](O)(CO)C1 ZINC000592125446 347738251 /nfs/dbraw/zinc/73/82/51/347738251.db2.gz XNLNZZLYDCTUPH-ZDUSSCGKSA-N 1 2 247.298 0.272 20 30 BCEDLO N#Cc1cnccc1C[N@@H+]1CCC[C@@](O)(CO)C1 ZINC000592125446 347738253 /nfs/dbraw/zinc/73/82/53/347738253.db2.gz XNLNZZLYDCTUPH-ZDUSSCGKSA-N 1 2 247.298 0.272 20 30 BCEDLO COc1nccc(C[N@@H+]2CC[C@](O)(CC#N)C2)n1 ZINC000592150015 347740604 /nfs/dbraw/zinc/74/06/04/347740604.db2.gz ACLXBYORGHSTJI-GFCCVEGCSA-N 1 2 248.286 0.336 20 30 BCEDLO COc1nccc(C[N@H+]2CC[C@](O)(CC#N)C2)n1 ZINC000592150015 347740607 /nfs/dbraw/zinc/74/06/07/347740607.db2.gz ACLXBYORGHSTJI-GFCCVEGCSA-N 1 2 248.286 0.336 20 30 BCEDLO Cc1cc(C[N@@H+]2CC[C@](O)(CC#N)C2)nn1C ZINC000592149222 347740624 /nfs/dbraw/zinc/74/06/24/347740624.db2.gz KYVNOCQDGCTWPX-GFCCVEGCSA-N 1 2 234.303 0.579 20 30 BCEDLO Cc1cc(C[N@H+]2CC[C@](O)(CC#N)C2)nn1C ZINC000592149222 347740627 /nfs/dbraw/zinc/74/06/27/347740627.db2.gz KYVNOCQDGCTWPX-GFCCVEGCSA-N 1 2 234.303 0.579 20 30 BCEDLO COc1nccc(C[N@@H+]2CC[C@@](O)(CC#N)C2)n1 ZINC000592150017 347741024 /nfs/dbraw/zinc/74/10/24/347741024.db2.gz ACLXBYORGHSTJI-LBPRGKRZSA-N 1 2 248.286 0.336 20 30 BCEDLO COc1nccc(C[N@H+]2CC[C@@](O)(CC#N)C2)n1 ZINC000592150017 347741027 /nfs/dbraw/zinc/74/10/27/347741027.db2.gz ACLXBYORGHSTJI-LBPRGKRZSA-N 1 2 248.286 0.336 20 30 BCEDLO CC(C)n1cc(C[N@@H+]2CC[C@@](O)(CC#N)C2)nn1 ZINC000592152876 347743809 /nfs/dbraw/zinc/74/38/09/347743809.db2.gz GCDUKQNSPALAPD-LBPRGKRZSA-N 1 2 249.318 0.709 20 30 BCEDLO CC(C)n1cc(C[N@H+]2CC[C@@](O)(CC#N)C2)nn1 ZINC000592152876 347743812 /nfs/dbraw/zinc/74/38/12/347743812.db2.gz GCDUKQNSPALAPD-LBPRGKRZSA-N 1 2 249.318 0.709 20 30 BCEDLO COc1ncncc1C[N@@H+]1CC[C@@](O)(CC#N)C1 ZINC000592524892 347795034 /nfs/dbraw/zinc/79/50/34/347795034.db2.gz HQCIYWQZKMSECT-LBPRGKRZSA-N 1 2 248.286 0.336 20 30 BCEDLO COc1ncncc1C[N@H+]1CC[C@@](O)(CC#N)C1 ZINC000592524892 347795036 /nfs/dbraw/zinc/79/50/36/347795036.db2.gz HQCIYWQZKMSECT-LBPRGKRZSA-N 1 2 248.286 0.336 20 30 BCEDLO CC#CC[N@@H+]1C[C@H](C)O[C@H](C(=O)OC)C1 ZINC000593087987 347864077 /nfs/dbraw/zinc/86/40/77/347864077.db2.gz YZYXSVMJWCGRSY-UWVGGRQHSA-N 1 2 211.261 0.272 20 30 BCEDLO CC#CC[N@H+]1C[C@H](C)O[C@H](C(=O)OC)C1 ZINC000593087987 347864080 /nfs/dbraw/zinc/86/40/80/347864080.db2.gz YZYXSVMJWCGRSY-UWVGGRQHSA-N 1 2 211.261 0.272 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)[C@H]1CC12CC2 ZINC000593153608 347865904 /nfs/dbraw/zinc/86/59/04/347865904.db2.gz WZSHLTKSKGGQFA-MWLCHTKSSA-N 1 2 221.304 0.747 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)[C@H]1CC12CC2 ZINC000593153606 347866223 /nfs/dbraw/zinc/86/62/23/347866223.db2.gz WZSHLTKSKGGQFA-KOLCDFICSA-N 1 2 221.304 0.747 20 30 BCEDLO C=CCCOCC(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000593155268 347866742 /nfs/dbraw/zinc/86/67/42/347866742.db2.gz HMUQGYAPCIQDJY-LBPRGKRZSA-N 1 2 239.319 0.539 20 30 BCEDLO C[C@@H](C#N)NC(=O)Cc1cn2c([nH+]1)CCCC2 ZINC000593421722 347894597 /nfs/dbraw/zinc/89/45/97/347894597.db2.gz BWYGYPCMZWTZDK-VIFPVBQESA-N 1 2 232.287 0.790 20 30 BCEDLO CC[C@@H](C#N)C(=O)NCC[N@@H+]1CCOC[C@H]1C ZINC000593450233 347898078 /nfs/dbraw/zinc/89/80/78/347898078.db2.gz JDFISJKOGZGJJW-MNOVXSKESA-N 1 2 239.319 0.373 20 30 BCEDLO CC[C@@H](C#N)C(=O)NCC[N@H+]1CCOC[C@H]1C ZINC000593450233 347898080 /nfs/dbraw/zinc/89/80/80/347898080.db2.gz JDFISJKOGZGJJW-MNOVXSKESA-N 1 2 239.319 0.373 20 30 BCEDLO CC[N@H+](CC(=O)N(C)C)Cc1ccc(C#N)cn1 ZINC000593945822 347977721 /nfs/dbraw/zinc/97/77/21/347977721.db2.gz XXNBKRLMCOKQOZ-UHFFFAOYSA-N 1 2 246.314 0.863 20 30 BCEDLO CC[N@@H+](CC(=O)N(C)C)Cc1ccc(C#N)cn1 ZINC000593945822 347977728 /nfs/dbraw/zinc/97/77/28/347977728.db2.gz XXNBKRLMCOKQOZ-UHFFFAOYSA-N 1 2 246.314 0.863 20 30 BCEDLO C=C[C@@H]([NH2+]CC[C@H](COC)OC)C(=O)OC ZINC000594710335 348104393 /nfs/dbraw/zinc/10/43/93/348104393.db2.gz KAVSOOBONUDRBH-NXEZZACHSA-N 1 2 231.292 0.355 20 30 BCEDLO CCN1OC[C@@H]([NH+]2CCC(CC#N)CC2)C1=O ZINC000595428452 348247720 /nfs/dbraw/zinc/24/77/20/348247720.db2.gz CWBJCFYUPOZGQB-LLVKDONJSA-N 1 2 237.303 0.774 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CCC(=O)N(C)CC ZINC000491749445 362857488 /nfs/dbraw/zinc/85/74/88/362857488.db2.gz ZIOKZQFIFWRBRC-LLVKDONJSA-N 1 2 224.304 0.189 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CCC(=O)N(C)CC ZINC000491749445 362857492 /nfs/dbraw/zinc/85/74/92/362857492.db2.gz ZIOKZQFIFWRBRC-LLVKDONJSA-N 1 2 224.304 0.189 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)CC(=O)N[C@@H](C(C)=O)C(C)C ZINC000491792369 362858851 /nfs/dbraw/zinc/85/88/51/362858851.db2.gz FMERTBIQSJYFSY-ZWNOBZJWSA-N 1 2 238.331 0.670 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)CC(=O)N[C@@H](C(C)=O)C(C)C ZINC000491792369 362858856 /nfs/dbraw/zinc/85/88/56/362858856.db2.gz FMERTBIQSJYFSY-ZWNOBZJWSA-N 1 2 238.331 0.670 20 30 BCEDLO C[C@@H]1CN(CCO)CC[N@@H+]1CCCC#N ZINC000595522854 348270004 /nfs/dbraw/zinc/27/00/04/348270004.db2.gz OWOWXCBJPIAQAB-LLVKDONJSA-N 1 2 211.309 0.289 20 30 BCEDLO C[C@@H]1CN(CCO)CC[N@H+]1CCCC#N ZINC000595522854 348270006 /nfs/dbraw/zinc/27/00/06/348270006.db2.gz OWOWXCBJPIAQAB-LLVKDONJSA-N 1 2 211.309 0.289 20 30 BCEDLO CC[C@H](CC#N)[NH2+]CC(=O)Nc1cnccn1 ZINC000595529170 348272722 /nfs/dbraw/zinc/27/27/22/348272722.db2.gz ICXXYAAXGMHYKY-SECBINFHSA-N 1 2 233.275 0.697 20 30 BCEDLO C[N@H+](CCOCCC#N)Cc1cnc[nH]1 ZINC000595593300 348278914 /nfs/dbraw/zinc/27/89/14/348278914.db2.gz UNGHLPABOQHGHG-UHFFFAOYSA-N 1 2 208.265 0.772 20 30 BCEDLO C[N@@H+](CCOCCC#N)Cc1cnc[nH]1 ZINC000595593300 348278918 /nfs/dbraw/zinc/27/89/18/348278918.db2.gz UNGHLPABOQHGHG-UHFFFAOYSA-N 1 2 208.265 0.772 20 30 BCEDLO C[N@H+](CCOCCC#N)Cc1c[nH]cn1 ZINC000595593300 348278921 /nfs/dbraw/zinc/27/89/21/348278921.db2.gz UNGHLPABOQHGHG-UHFFFAOYSA-N 1 2 208.265 0.772 20 30 BCEDLO C[N@@H+](CCOCCC#N)Cc1c[nH]cn1 ZINC000595593300 348278926 /nfs/dbraw/zinc/27/89/26/348278926.db2.gz UNGHLPABOQHGHG-UHFFFAOYSA-N 1 2 208.265 0.772 20 30 BCEDLO CCc1nnc([C@H](C)[N@@H+]2CC[C@](O)(CC#N)C2)[nH]1 ZINC000595560504 348281345 /nfs/dbraw/zinc/28/13/45/348281345.db2.gz YTIPAMRSXYQWDI-JOYOIKCWSA-N 1 2 249.318 0.779 20 30 BCEDLO CCc1nnc([C@H](C)[N@H+]2CC[C@](O)(CC#N)C2)[nH]1 ZINC000595560504 348281348 /nfs/dbraw/zinc/28/13/48/348281348.db2.gz YTIPAMRSXYQWDI-JOYOIKCWSA-N 1 2 249.318 0.779 20 30 BCEDLO C[C@H](c1nnnn1C)[N@@H+]1CCC[C@@H](CC#N)C1 ZINC000595623972 348292012 /nfs/dbraw/zinc/29/20/12/348292012.db2.gz ZUBDBALTRUPEBZ-ZJUUUORDSA-N 1 2 234.307 0.897 20 30 BCEDLO C[C@H](c1nnnn1C)[N@H+]1CCC[C@@H](CC#N)C1 ZINC000595623972 348292015 /nfs/dbraw/zinc/29/20/15/348292015.db2.gz ZUBDBALTRUPEBZ-ZJUUUORDSA-N 1 2 234.307 0.897 20 30 BCEDLO C[C@H]1COC2(CCC2)C[N@@H+]1CC(=O)NCC#N ZINC000595673145 348309375 /nfs/dbraw/zinc/30/93/75/348309375.db2.gz BNJYIXITFQBZLS-JTQLQIEISA-N 1 2 237.303 0.270 20 30 BCEDLO C[C@H]1COC2(CCC2)C[N@H+]1CC(=O)NCC#N ZINC000595673145 348309376 /nfs/dbraw/zinc/30/93/76/348309376.db2.gz BNJYIXITFQBZLS-JTQLQIEISA-N 1 2 237.303 0.270 20 30 BCEDLO CC[N@H+](C[C@H](O)Cn1cccn1)[C@H](C)C#N ZINC000595812225 348351781 /nfs/dbraw/zinc/35/17/81/348351781.db2.gz DDBMLOKUYBUUIL-MNOVXSKESA-N 1 2 222.292 0.478 20 30 BCEDLO CC[N@@H+](C[C@H](O)Cn1cccn1)[C@H](C)C#N ZINC000595812225 348351783 /nfs/dbraw/zinc/35/17/83/348351783.db2.gz DDBMLOKUYBUUIL-MNOVXSKESA-N 1 2 222.292 0.478 20 30 BCEDLO CC[N@H+](CCCC(=O)NC(N)=O)[C@@H](C)C#N ZINC000595814910 348342808 /nfs/dbraw/zinc/34/28/08/348342808.db2.gz ZVIOZVWDSPGABD-QMMMGPOBSA-N 1 2 226.280 0.195 20 30 BCEDLO CC[N@@H+](CCCC(=O)NC(N)=O)[C@@H](C)C#N ZINC000595814910 348342811 /nfs/dbraw/zinc/34/28/11/348342811.db2.gz ZVIOZVWDSPGABD-QMMMGPOBSA-N 1 2 226.280 0.195 20 30 BCEDLO C[C@H](C(=O)N(C)C)[N@@H+]1CC[C@@](C)(C#N)C1 ZINC000595834280 348368317 /nfs/dbraw/zinc/36/83/17/348368317.db2.gz ILMHELRCZPEVHH-KOLCDFICSA-N 1 2 209.293 0.699 20 30 BCEDLO C[C@H](C(=O)N(C)C)[N@H+]1CC[C@@](C)(C#N)C1 ZINC000595834280 348368320 /nfs/dbraw/zinc/36/83/20/348368320.db2.gz ILMHELRCZPEVHH-KOLCDFICSA-N 1 2 209.293 0.699 20 30 BCEDLO CCCNC(=O)C[N@@H+]1CC[C@@](C)(C#N)C1 ZINC000595836273 348370031 /nfs/dbraw/zinc/37/00/31/348370031.db2.gz WWYVNLINPWRWDA-NSHDSACASA-N 1 2 209.293 0.748 20 30 BCEDLO CCCNC(=O)C[N@H+]1CC[C@@](C)(C#N)C1 ZINC000595836273 348370034 /nfs/dbraw/zinc/37/00/34/348370034.db2.gz WWYVNLINPWRWDA-NSHDSACASA-N 1 2 209.293 0.748 20 30 BCEDLO CN1CC[C@@H]([N@@H+]2CC[C@@](C)(C#N)C2)C1=O ZINC000595839316 348372589 /nfs/dbraw/zinc/37/25/89/348372589.db2.gz HTMAKUNWIMMBFV-KOLCDFICSA-N 1 2 207.277 0.453 20 30 BCEDLO CN1CC[C@@H]([N@H+]2CC[C@@](C)(C#N)C2)C1=O ZINC000595839316 348372591 /nfs/dbraw/zinc/37/25/91/348372591.db2.gz HTMAKUNWIMMBFV-KOLCDFICSA-N 1 2 207.277 0.453 20 30 BCEDLO CNS(=O)(=O)CCC[N@@H+]1CC[C@@](C)(C#N)C1 ZINC000595839540 348372643 /nfs/dbraw/zinc/37/26/43/348372643.db2.gz JCXSYGLLUDVKDF-JTQLQIEISA-N 1 2 245.348 0.161 20 30 BCEDLO CNS(=O)(=O)CCC[N@H+]1CC[C@@](C)(C#N)C1 ZINC000595839540 348372644 /nfs/dbraw/zinc/37/26/44/348372644.db2.gz JCXSYGLLUDVKDF-JTQLQIEISA-N 1 2 245.348 0.161 20 30 BCEDLO CN(C)S(=O)(=O)CC[N@@H+]1CC[C@@](C)(C#N)C1 ZINC000595841279 348376342 /nfs/dbraw/zinc/37/63/42/348376342.db2.gz JTBIPGAUTPRZQK-JTQLQIEISA-N 1 2 245.348 0.113 20 30 BCEDLO CN(C)S(=O)(=O)CC[N@H+]1CC[C@@](C)(C#N)C1 ZINC000595841279 348376343 /nfs/dbraw/zinc/37/63/43/348376343.db2.gz JTBIPGAUTPRZQK-JTQLQIEISA-N 1 2 245.348 0.113 20 30 BCEDLO C[C@H](C[NH+]1CCOCC1)N1CC[C@](C)(C#N)C1 ZINC000595842883 348379085 /nfs/dbraw/zinc/37/90/85/348379085.db2.gz HYMWEZGBHWKSMK-CHWSQXEVSA-N 1 2 237.347 0.943 20 30 BCEDLO C[C@@H]1C[N@H+](CCN2CC[C@](C)(C#N)C2)CCO1 ZINC000595844210 348381888 /nfs/dbraw/zinc/38/18/88/348381888.db2.gz RREPKZUJRINPJM-CHWSQXEVSA-N 1 2 237.347 0.943 20 30 BCEDLO C[C@@H]1C[N@@H+](CCN2CC[C@](C)(C#N)C2)CCO1 ZINC000595844210 348381889 /nfs/dbraw/zinc/38/18/89/348381889.db2.gz RREPKZUJRINPJM-CHWSQXEVSA-N 1 2 237.347 0.943 20 30 BCEDLO C[C@@H]1CN(CC[N@@H+]2CC[C@](C)(C#N)C2)CCO1 ZINC000595844210 348381891 /nfs/dbraw/zinc/38/18/91/348381891.db2.gz RREPKZUJRINPJM-CHWSQXEVSA-N 1 2 237.347 0.943 20 30 BCEDLO C[C@@H]1CN(CC[N@H+]2CC[C@](C)(C#N)C2)CCO1 ZINC000595844210 348381893 /nfs/dbraw/zinc/38/18/93/348381893.db2.gz RREPKZUJRINPJM-CHWSQXEVSA-N 1 2 237.347 0.943 20 30 BCEDLO CC[N@H+](CC[C@H]1CCNC1=O)[C@H](C)C#N ZINC000595821136 348363249 /nfs/dbraw/zinc/36/32/49/348363249.db2.gz UDEQKGUFZZCGQM-NXEZZACHSA-N 1 2 209.293 0.747 20 30 BCEDLO CC[N@@H+](CC[C@H]1CCNC1=O)[C@H](C)C#N ZINC000595821136 348363250 /nfs/dbraw/zinc/36/32/50/348363250.db2.gz UDEQKGUFZZCGQM-NXEZZACHSA-N 1 2 209.293 0.747 20 30 BCEDLO CC[C@@H](C#N)NC(=O)[C@@H]1CCc2c[nH+]cn2C1 ZINC000597038805 348647326 /nfs/dbraw/zinc/64/73/26/348647326.db2.gz GUDXLCJLBWQTOS-ZJUUUORDSA-N 1 2 232.287 0.864 20 30 BCEDLO C[C@H](CC#N)NC(=O)[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000596994906 348640310 /nfs/dbraw/zinc/64/03/10/348640310.db2.gz KIHQBPWQEVNZLP-RKDXNWHRSA-N 1 2 232.287 0.933 20 30 BCEDLO C[C@H](CC#N)NC(=O)[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000596994906 348640312 /nfs/dbraw/zinc/64/03/12/348640312.db2.gz KIHQBPWQEVNZLP-RKDXNWHRSA-N 1 2 232.287 0.933 20 30 BCEDLO C[C@H](CC#N)C(=O)N[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000597412263 348730683 /nfs/dbraw/zinc/73/06/83/348730683.db2.gz JNWAUKLUPWITGJ-BDAKNGLRSA-N 1 2 232.287 0.933 20 30 BCEDLO C[C@H](CC#N)C(=O)N[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000597412263 348730684 /nfs/dbraw/zinc/73/06/84/348730684.db2.gz JNWAUKLUPWITGJ-BDAKNGLRSA-N 1 2 232.287 0.933 20 30 BCEDLO C[C@@H](CC#N)C(=O)N[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000597412264 348731011 /nfs/dbraw/zinc/73/10/11/348731011.db2.gz JNWAUKLUPWITGJ-DTWKUNHWSA-N 1 2 232.287 0.933 20 30 BCEDLO C[C@@H](CC#N)C(=O)N[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000597412264 348731013 /nfs/dbraw/zinc/73/10/13/348731013.db2.gz JNWAUKLUPWITGJ-DTWKUNHWSA-N 1 2 232.287 0.933 20 30 BCEDLO CCn1nncc1C[NH+]1CC(CC#N)C1 ZINC000597203716 348677517 /nfs/dbraw/zinc/67/75/17/348677517.db2.gz MVGHWSAVJQGYHC-UHFFFAOYSA-N 1 2 205.265 0.643 20 30 BCEDLO Cc1c[nH+]c2cc(C(=O)N[C@H](C#N)CO)ccn12 ZINC000597738176 348802292 /nfs/dbraw/zinc/80/22/92/348802292.db2.gz DDUAFZCEVYBKSO-SNVBAGLBSA-N 1 2 244.254 0.257 20 30 BCEDLO N#CC1CN(C(=O)[C@H]2CCc3[nH+]c[nH]c3C2)C1 ZINC000597698097 348795422 /nfs/dbraw/zinc/79/54/22/348795422.db2.gz HEZKJGWQDRQMPC-VIFPVBQESA-N 1 2 230.271 0.497 20 30 BCEDLO N#CC1CN(C(=O)[C@H]2CCc3[nH]c[nH+]c3C2)C1 ZINC000597698097 348795425 /nfs/dbraw/zinc/79/54/25/348795425.db2.gz HEZKJGWQDRQMPC-VIFPVBQESA-N 1 2 230.271 0.497 20 30 BCEDLO N#CCCCNC(=O)[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000597491432 348750284 /nfs/dbraw/zinc/75/02/84/348750284.db2.gz JULDMJKBYNBMNV-VIFPVBQESA-N 1 2 232.287 0.935 20 30 BCEDLO N#CCCCNC(=O)[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000597491432 348750287 /nfs/dbraw/zinc/75/02/87/348750287.db2.gz JULDMJKBYNBMNV-VIFPVBQESA-N 1 2 232.287 0.935 20 30 BCEDLO C[C@H](CC#N)C(=O)N(C)Cc1c[nH+]c[nH]1 ZINC000597864125 348836205 /nfs/dbraw/zinc/83/62/05/348836205.db2.gz NOUUPINUNQXICC-MRVPVSSYSA-N 1 2 206.249 0.918 20 30 BCEDLO C[C@H](CC#N)C(=O)N(C)Cc1c[nH]c[nH+]1 ZINC000597864125 348836208 /nfs/dbraw/zinc/83/62/08/348836208.db2.gz NOUUPINUNQXICC-MRVPVSSYSA-N 1 2 206.249 0.918 20 30 BCEDLO C[C@H]1C[N@H+](CCNC(=O)CC#N)[C@@H](C)CO1 ZINC000597998605 348853927 /nfs/dbraw/zinc/85/39/27/348853927.db2.gz UTVQUSDAYUASRV-UWVGGRQHSA-N 1 2 225.292 0.125 20 30 BCEDLO C[C@H]1C[N@@H+](CCNC(=O)CC#N)[C@@H](C)CO1 ZINC000597998605 348853930 /nfs/dbraw/zinc/85/39/30/348853930.db2.gz UTVQUSDAYUASRV-UWVGGRQHSA-N 1 2 225.292 0.125 20 30 BCEDLO N#CCC1CN(C(=O)[C@H]2CCc3[nH+]ccn3C2)C1 ZINC000598025431 348863612 /nfs/dbraw/zinc/86/36/12/348863612.db2.gz MAPFEFDQBDMSBX-NSHDSACASA-N 1 2 244.298 0.818 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H](c2n[nH]c(C)n2)C1 ZINC000334635889 348864389 /nfs/dbraw/zinc/86/43/89/348864389.db2.gz HKOMJAZDPOEGLG-SNVBAGLBSA-N 1 2 204.277 0.926 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H](c2n[nH]c(C)n2)C1 ZINC000334635889 348864393 /nfs/dbraw/zinc/86/43/93/348864393.db2.gz HKOMJAZDPOEGLG-SNVBAGLBSA-N 1 2 204.277 0.926 20 30 BCEDLO CCN(C(=O)Cn1cc[nH+]c1)[C@@H](C)C#N ZINC000598360214 348945162 /nfs/dbraw/zinc/94/51/62/348945162.db2.gz PISXQEJLXJBNCA-VIFPVBQESA-N 1 2 206.249 0.644 20 30 BCEDLO C=C(C)C[N@@H+]1CCC[C@H]1c1nc(C(N)=O)no1 ZINC000365095666 348896578 /nfs/dbraw/zinc/89/65/78/348896578.db2.gz AEXNJWFCNIHRNE-QMMMGPOBSA-N 1 2 236.275 0.882 20 30 BCEDLO C=C(C)C[N@H+]1CCC[C@H]1c1nc(C(N)=O)no1 ZINC000365095666 348896581 /nfs/dbraw/zinc/89/65/81/348896581.db2.gz AEXNJWFCNIHRNE-QMMMGPOBSA-N 1 2 236.275 0.882 20 30 BCEDLO C[C@H]1C(=O)NCC[N@H+]1C[C@@H](O)CC(C)(C)C#N ZINC000598589486 348996686 /nfs/dbraw/zinc/99/66/86/348996686.db2.gz IWXGRCQQBCGGOJ-UWVGGRQHSA-N 1 2 239.319 0.107 20 30 BCEDLO C[C@H]1C(=O)NCC[N@@H+]1C[C@@H](O)CC(C)(C)C#N ZINC000598589486 348996690 /nfs/dbraw/zinc/99/66/90/348996690.db2.gz IWXGRCQQBCGGOJ-UWVGGRQHSA-N 1 2 239.319 0.107 20 30 BCEDLO C[C@H]1C(=O)NCC[N@H+]1C[C@H](O)CC(C)(C)C#N ZINC000598589487 348996779 /nfs/dbraw/zinc/99/67/79/348996779.db2.gz IWXGRCQQBCGGOJ-VHSXEESVSA-N 1 2 239.319 0.107 20 30 BCEDLO C[C@H]1C(=O)NCC[N@@H+]1C[C@H](O)CC(C)(C)C#N ZINC000598589487 348996782 /nfs/dbraw/zinc/99/67/82/348996782.db2.gz IWXGRCQQBCGGOJ-VHSXEESVSA-N 1 2 239.319 0.107 20 30 BCEDLO CC(C)(C#N)C[C@@H](O)CN1CCn2cc[nH+]c2C1 ZINC000598590086 348996957 /nfs/dbraw/zinc/99/69/57/348996957.db2.gz JUZRROGPHXVYJP-LLVKDONJSA-N 1 2 248.330 0.999 20 30 BCEDLO CC(C)(C#N)C[C@H](O)C[N@@H+]1CCn2nncc2C1 ZINC000598621744 349002886 /nfs/dbraw/zinc/00/28/86/349002886.db2.gz CTRUYMAVAFLXGV-NSHDSACASA-N 1 2 249.318 0.394 20 30 BCEDLO CC(C)(C#N)C[C@H](O)C[N@H+]1CCn2nncc2C1 ZINC000598621744 349002888 /nfs/dbraw/zinc/00/28/88/349002888.db2.gz CTRUYMAVAFLXGV-NSHDSACASA-N 1 2 249.318 0.394 20 30 BCEDLO CC(C)(C#N)C[C@@H](O)C[N@@H+]1CCc2nn[nH]c2C1 ZINC000598615277 349000716 /nfs/dbraw/zinc/00/07/16/349000716.db2.gz JVDWCKZADXMMNG-SECBINFHSA-N 1 2 249.318 0.464 20 30 BCEDLO CC(C)(C#N)C[C@@H](O)C[N@H+]1CCc2nn[nH]c2C1 ZINC000598615277 349000718 /nfs/dbraw/zinc/00/07/18/349000718.db2.gz JVDWCKZADXMMNG-SECBINFHSA-N 1 2 249.318 0.464 20 30 BCEDLO N#C[C@@H](NC(=O)Cn1cc[nH+]c1)C1CC1 ZINC000308896351 349055336 /nfs/dbraw/zinc/05/53/36/349055336.db2.gz ZMMAXGPXQMVTFY-SECBINFHSA-N 1 2 204.233 0.301 20 30 BCEDLO CC(=O)NC1C[NH+](C[C@H](O)CC(C)(C)C#N)C1 ZINC000598700479 349034138 /nfs/dbraw/zinc/03/41/38/349034138.db2.gz CCENNKZZDPRNCV-LLVKDONJSA-N 1 2 239.319 0.107 20 30 BCEDLO CC[C@H](C#N)C(=O)N[C@H]1CCn2c[nH+]cc2C1 ZINC000598947829 349070980 /nfs/dbraw/zinc/07/09/80/349070980.db2.gz NTDBFPUGAUZNFF-ZJUUUORDSA-N 1 2 232.287 0.864 20 30 BCEDLO C[N@@H+]1CCOC[C@@H]1CNc1ccc(C#N)nc1 ZINC000599161252 349108602 /nfs/dbraw/zinc/10/86/02/349108602.db2.gz NBTIBVFQGKGHTB-LBPRGKRZSA-N 1 2 232.287 0.696 20 30 BCEDLO C[N@H+]1CCOC[C@@H]1CNc1ccc(C#N)nc1 ZINC000599161252 349108606 /nfs/dbraw/zinc/10/86/06/349108606.db2.gz NBTIBVFQGKGHTB-LBPRGKRZSA-N 1 2 232.287 0.696 20 30 BCEDLO N#Cc1cc(C(=O)N[C@@H]2Cc3c[nH+]cn3C2)c[nH]1 ZINC000598946978 349064513 /nfs/dbraw/zinc/06/45/13/349064513.db2.gz JZFXBAZAWNZHJO-SNVBAGLBSA-N 1 2 241.254 0.438 20 30 BCEDLO CCOC(=O)C[C@@H](O)C[N@@H+]1CC[C@](C)(C#N)C1 ZINC000599475819 349191198 /nfs/dbraw/zinc/19/11/98/349191198.db2.gz XHSLMPMUMGJHJN-ZYHUDNBSSA-N 1 2 240.303 0.536 20 30 BCEDLO CCOC(=O)C[C@@H](O)C[N@H+]1CC[C@](C)(C#N)C1 ZINC000599475819 349191204 /nfs/dbraw/zinc/19/12/04/349191204.db2.gz XHSLMPMUMGJHJN-ZYHUDNBSSA-N 1 2 240.303 0.536 20 30 BCEDLO CN(Cc1[nH]cc[nH+]1)S(=O)(=O)CCCC#N ZINC000601530634 349297996 /nfs/dbraw/zinc/29/79/96/349297996.db2.gz HXJJFGBRPMKVHG-UHFFFAOYSA-N 1 2 242.304 0.475 20 30 BCEDLO C=C[C@@H]([NH2+]C[C@]1(C)CCOC1)C(=O)OC ZINC000308964815 349258846 /nfs/dbraw/zinc/25/88/46/349258846.db2.gz URLLXLBCSSKHJR-KOLCDFICSA-N 1 2 213.277 0.730 20 30 BCEDLO CCc1c[nH]c(CC(=O)N[C@@H](C)C#N)[nH+]1 ZINC000602084769 349432761 /nfs/dbraw/zinc/43/27/61/349432761.db2.gz KLPVVSRXNVVIDO-ZETCQYMHSA-N 1 2 206.249 0.543 20 30 BCEDLO C[C@@H](CNC(=O)C(C)(C)C#N)[NH+]1CCOCC1 ZINC000049033145 191070701 /nfs/dbraw/zinc/07/07/01/191070701.db2.gz DSBGMHXSOIAWNW-JTQLQIEISA-N 1 2 239.319 0.373 20 30 BCEDLO N#CCC[N@@H+]1CCCN(c2ncccn2)CC1 ZINC000365248159 350186437 /nfs/dbraw/zinc/18/64/37/350186437.db2.gz COBSHYPXVXONAM-UHFFFAOYSA-N 1 2 231.303 0.902 20 30 BCEDLO N#CCC[N@H+]1CCCN(c2ncccn2)CC1 ZINC000365248159 350186439 /nfs/dbraw/zinc/18/64/39/350186439.db2.gz COBSHYPXVXONAM-UHFFFAOYSA-N 1 2 231.303 0.902 20 30 BCEDLO C=CCNC(=O)C[N@@H+](C)CC(=O)N(CC)CC ZINC000049972538 350270894 /nfs/dbraw/zinc/27/08/94/350270894.db2.gz LPKZCKIQWZTXOB-UHFFFAOYSA-N 1 2 241.335 0.089 20 30 BCEDLO C=CCNC(=O)C[N@H+](C)CC(=O)N(CC)CC ZINC000049972538 350270898 /nfs/dbraw/zinc/27/08/98/350270898.db2.gz LPKZCKIQWZTXOB-UHFFFAOYSA-N 1 2 241.335 0.089 20 30 BCEDLO CCNC(=O)NC(=O)C[N@H+](CC)C[C@@H](C)C#N ZINC000049982239 350273616 /nfs/dbraw/zinc/27/36/16/350273616.db2.gz DYPXVUGKFRTVJY-VIFPVBQESA-N 1 2 240.307 0.314 20 30 BCEDLO CCNC(=O)NC(=O)C[N@@H+](CC)C[C@@H](C)C#N ZINC000049982239 350273618 /nfs/dbraw/zinc/27/36/18/350273618.db2.gz DYPXVUGKFRTVJY-VIFPVBQESA-N 1 2 240.307 0.314 20 30 BCEDLO C[C@@H](C#N)C[N@H+](CCCS(N)(=O)=O)C1CC1 ZINC000336681595 350441519 /nfs/dbraw/zinc/44/15/19/350441519.db2.gz QXTMSJPNSJPQGV-VIFPVBQESA-N 1 2 245.348 0.289 20 30 BCEDLO C[C@@H](C#N)C[N@@H+](CCCS(N)(=O)=O)C1CC1 ZINC000336681595 350441523 /nfs/dbraw/zinc/44/15/23/350441523.db2.gz QXTMSJPNSJPQGV-VIFPVBQESA-N 1 2 245.348 0.289 20 30 BCEDLO CN1CC[N@H+](CCCC#N)C(C)(C)C1=O ZINC000094865864 350618078 /nfs/dbraw/zinc/61/80/78/350618078.db2.gz HOGNXPWEHAQJQO-UHFFFAOYSA-N 1 2 209.293 0.843 20 30 BCEDLO CN1CC[N@@H+](CCCC#N)C(C)(C)C1=O ZINC000094865864 350618083 /nfs/dbraw/zinc/61/80/83/350618083.db2.gz HOGNXPWEHAQJQO-UHFFFAOYSA-N 1 2 209.293 0.843 20 30 BCEDLO CC#CCCO[NH+]=C(N)C(C)(C)NC(C)=O ZINC000154878664 191115025 /nfs/dbraw/zinc/11/50/25/191115025.db2.gz MAVMTBTWMKJFBP-UHFFFAOYSA-N 1 2 225.292 0.603 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+](C)CC1(O)CCOCC1 ZINC000304215326 350649503 /nfs/dbraw/zinc/64/95/03/350649503.db2.gz JMPRGEMCHNSYSS-JTQLQIEISA-N 1 2 243.303 0.187 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+](C)CC1(O)CCOCC1 ZINC000304215326 350649508 /nfs/dbraw/zinc/64/95/08/350649508.db2.gz JMPRGEMCHNSYSS-JTQLQIEISA-N 1 2 243.303 0.187 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1CC=C(COC)CC1 ZINC000382502294 350849421 /nfs/dbraw/zinc/84/94/21/350849421.db2.gz RBUIGABZSKRZKP-NSHDSACASA-N 1 2 225.288 0.993 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1CC=C(COC)CC1 ZINC000382502294 350849424 /nfs/dbraw/zinc/84/94/24/350849424.db2.gz RBUIGABZSKRZKP-NSHDSACASA-N 1 2 225.288 0.993 20 30 BCEDLO C[C@H](CC#N)[NH2+]C[C@H](C)S(C)(=O)=O ZINC000388679954 363024611 /nfs/dbraw/zinc/02/46/11/363024611.db2.gz IKOROGMMYISXHW-SFYZADRCSA-N 1 2 204.295 0.311 20 30 BCEDLO N#CCCCNC(=O)NCCn1cc[nH+]c1 ZINC000273344356 351520361 /nfs/dbraw/zinc/52/03/61/351520361.db2.gz ODRSMQNXKFFQDZ-UHFFFAOYSA-N 1 2 221.264 0.486 20 30 BCEDLO N#CCC(=O)N[C@@H]1CCN(c2cccc[nH+]2)C1 ZINC000274180936 351562759 /nfs/dbraw/zinc/56/27/59/351562759.db2.gz KEHMNETYUHSBRU-SNVBAGLBSA-N 1 2 230.271 0.690 20 30 BCEDLO CCc1nc(CO[NH+]=C(N)[C@@H]2CCCO2)no1 ZINC000283996856 351988484 /nfs/dbraw/zinc/98/84/84/351988484.db2.gz HEJFFNSAAXKENL-ZETCQYMHSA-N 1 2 240.263 0.600 20 30 BCEDLO C=CCOCCNC(=O)[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000613365290 363136589 /nfs/dbraw/zinc/13/65/89/363136589.db2.gz VTLJJKSQCOVYBM-SNVBAGLBSA-N 1 2 249.314 0.833 20 30 BCEDLO C=CCOCCNC(=O)[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000613365290 363136591 /nfs/dbraw/zinc/13/65/91/363136591.db2.gz VTLJJKSQCOVYBM-SNVBAGLBSA-N 1 2 249.314 0.833 20 30 BCEDLO C=CCOCCNC(=O)[C@@H]1C[C@H]1c1c[nH+]cn1C ZINC000613365162 363135435 /nfs/dbraw/zinc/13/54/35/363135435.db2.gz VFWOESJYYYZYKI-GHMZBOCLSA-N 1 2 249.314 0.842 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1CCCO[C@@H](C)C1 ZINC000300936217 363168010 /nfs/dbraw/zinc/16/80/10/363168010.db2.gz CRNIFNVVWJACLE-UWVGGRQHSA-N 1 2 213.277 0.825 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1CCCO[C@@H](C)C1 ZINC000300936217 363168016 /nfs/dbraw/zinc/16/80/16/363168016.db2.gz CRNIFNVVWJACLE-UWVGGRQHSA-N 1 2 213.277 0.825 20 30 BCEDLO COCCN(CCC#N)Cc1c[nH+]c[nH]1 ZINC000093100043 352380161 /nfs/dbraw/zinc/38/01/61/352380161.db2.gz FPARSONDRTYQFC-UHFFFAOYSA-N 1 2 208.265 0.772 20 30 BCEDLO COCCN(CCC#N)Cc1c[nH]c[nH+]1 ZINC000093100043 352380164 /nfs/dbraw/zinc/38/01/64/352380164.db2.gz FPARSONDRTYQFC-UHFFFAOYSA-N 1 2 208.265 0.772 20 30 BCEDLO C[C@@H](CC#N)NC(=O)[C@@H]1CCc2c[nH+]cn2C1 ZINC000334187550 352777515 /nfs/dbraw/zinc/77/75/15/352777515.db2.gz GZTNIBDUAWEDFQ-VHSXEESVSA-N 1 2 232.287 0.864 20 30 BCEDLO C=C[C@H](C)NC(=O)NC[C@H]1COCC[N@@H+]1C ZINC000623746991 353157162 /nfs/dbraw/zinc/15/71/62/353157162.db2.gz PCHGTLQIPRXAPX-UWVGGRQHSA-N 1 2 227.308 0.191 20 30 BCEDLO C=C[C@H](C)NC(=O)NC[C@H]1COCC[N@H+]1C ZINC000623746991 353157166 /nfs/dbraw/zinc/15/71/66/353157166.db2.gz PCHGTLQIPRXAPX-UWVGGRQHSA-N 1 2 227.308 0.191 20 30 BCEDLO C=C(C)[C@H]1OCC[C@@H]1CNC(=O)Cn1cc[nH+]c1 ZINC000330902448 353197666 /nfs/dbraw/zinc/19/76/66/353197666.db2.gz SGYNFQAOZWKOED-DGCLKSJQSA-N 1 2 249.314 0.981 20 30 BCEDLO C[C@@H](O)CCNC(=O)NCc1[nH+]ccn1C ZINC000330784052 353186092 /nfs/dbraw/zinc/18/60/92/353186092.db2.gz JKERWPRXWSIGDR-MRVPVSSYSA-N 1 2 226.280 0.195 20 30 BCEDLO CN(CC[NH+]1CCOCC1)C(=O)CCCC#N ZINC000330895038 353200188 /nfs/dbraw/zinc/20/01/88/353200188.db2.gz MGUPAYUBXVZNPW-UHFFFAOYSA-N 1 2 239.319 0.471 20 30 BCEDLO CNC(=O)N[C@H]1CC[N@H+](Cc2nccc(C)n2)C1 ZINC000330945526 353202907 /nfs/dbraw/zinc/20/29/07/353202907.db2.gz KBDXQQHVZZGHLF-JTQLQIEISA-N 1 2 249.318 0.493 20 30 BCEDLO CNC(=O)N[C@H]1CC[N@@H+](Cc2nccc(C)n2)C1 ZINC000330945526 353202909 /nfs/dbraw/zinc/20/29/09/353202909.db2.gz KBDXQQHVZZGHLF-JTQLQIEISA-N 1 2 249.318 0.493 20 30 BCEDLO N#C[C@H]1COCCN1C(=O)CCn1cc[nH+]c1 ZINC000330926066 353206876 /nfs/dbraw/zinc/20/68/76/353206876.db2.gz ICGQNNOCAFTEGV-JTQLQIEISA-N 1 2 234.259 0.024 20 30 BCEDLO CC[C@H](C#N)NC(=O)CCc1c[nH+]cn1C ZINC000331049719 353213097 /nfs/dbraw/zinc/21/30/97/353213097.db2.gz HTWXFYZWIQHYKM-SECBINFHSA-N 1 2 220.276 0.771 20 30 BCEDLO CC1(C)C[N@H+](CCNC(=O)NCCF)CCO1 ZINC000331241925 353236885 /nfs/dbraw/zinc/23/68/85/353236885.db2.gz PGGARBPLFSJTCW-UHFFFAOYSA-N 1 2 247.314 0.570 20 30 BCEDLO CC1(C)C[N@@H+](CCNC(=O)NCCF)CCO1 ZINC000331241925 353236887 /nfs/dbraw/zinc/23/68/87/353236887.db2.gz PGGARBPLFSJTCW-UHFFFAOYSA-N 1 2 247.314 0.570 20 30 BCEDLO CNC(=O)N[C@@H]1CC[N@H+](Cc2ncccn2)C1 ZINC000331183588 353227232 /nfs/dbraw/zinc/22/72/32/353227232.db2.gz SPJXBICRGGYXGS-SECBINFHSA-N 1 2 235.291 0.184 20 30 BCEDLO CNC(=O)N[C@@H]1CC[N@@H+](Cc2ncccn2)C1 ZINC000331183588 353227235 /nfs/dbraw/zinc/22/72/35/353227235.db2.gz SPJXBICRGGYXGS-SECBINFHSA-N 1 2 235.291 0.184 20 30 BCEDLO C#CCCCCNC(=O)NCCn1cc[nH+]c1 ZINC000127712457 353273364 /nfs/dbraw/zinc/27/33/64/353273364.db2.gz OZJDKRPWGSSVGG-UHFFFAOYSA-N 1 2 234.303 0.986 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1C[C@@H](C)O[C@H](COC)C1 ZINC000251630852 353292119 /nfs/dbraw/zinc/29/21/19/353292119.db2.gz GWWSEFXBOUPFEM-MNOVXSKESA-N 1 2 242.319 0.024 20 30 BCEDLO C=CCNC(=O)C[N@H+]1C[C@@H](C)O[C@H](COC)C1 ZINC000251630852 353292121 /nfs/dbraw/zinc/29/21/21/353292121.db2.gz GWWSEFXBOUPFEM-MNOVXSKESA-N 1 2 242.319 0.024 20 30 BCEDLO C=C(C)C[N@@H+]1CCO[C@H](CNC(C)=O)C1 ZINC000172190436 188251990 /nfs/dbraw/zinc/25/19/90/188251990.db2.gz WFZWXJHRGOCBBA-LLVKDONJSA-N 1 2 212.293 0.399 20 30 BCEDLO C=C(C)C[N@H+]1CCO[C@H](CNC(C)=O)C1 ZINC000172190436 188251992 /nfs/dbraw/zinc/25/19/92/188251992.db2.gz WFZWXJHRGOCBBA-LLVKDONJSA-N 1 2 212.293 0.399 20 30 BCEDLO C#C[C@@H](C)NC(=O)C(=O)Nc1ccc(C)[nH+]c1C ZINC000276045394 188265910 /nfs/dbraw/zinc/26/59/10/188265910.db2.gz SSCRYDPRZJBQTA-MRVPVSSYSA-N 1 2 245.282 0.775 20 30 BCEDLO C=CC[C@@H](CO)Nc1nc2c(cnn2C)c(N)[nH+]1 ZINC000278497502 188266778 /nfs/dbraw/zinc/26/67/78/188266778.db2.gz WXWSJYNJJSPHKU-ZETCQYMHSA-N 1 2 248.290 0.294 20 30 BCEDLO C[C@H]1C(=O)NCC[N@H+]1CCCSCC#N ZINC000074990088 353311880 /nfs/dbraw/zinc/31/18/80/353311880.db2.gz XFJXSQSTZNQKFX-VIFPVBQESA-N 1 2 227.333 0.454 20 30 BCEDLO C[C@H]1C(=O)NCC[N@@H+]1CCCSCC#N ZINC000074990088 353311882 /nfs/dbraw/zinc/31/18/82/353311882.db2.gz XFJXSQSTZNQKFX-VIFPVBQESA-N 1 2 227.333 0.454 20 30 BCEDLO C#CC[NH+](CC#C)CC(=O)N(C)CC1CC1 ZINC000076185780 353332155 /nfs/dbraw/zinc/33/21/55/353332155.db2.gz XQPXDPIHHVFZIS-UHFFFAOYSA-N 1 2 218.300 0.423 20 30 BCEDLO CC(C)[NH+]1CC(NC(=O)[C@]2(C#N)C[C@H]2C)C1 ZINC000334500724 353328315 /nfs/dbraw/zinc/32/83/15/353328315.db2.gz UGVNPRSMSXLTQW-SKDRFNHKSA-N 1 2 221.304 0.745 20 30 BCEDLO CC#CC[N@@H+](C)CC(=O)NCCCOC ZINC000157821233 188330894 /nfs/dbraw/zinc/33/08/94/188330894.db2.gz YQSGZUXSNPBCCE-UHFFFAOYSA-N 1 2 212.293 0.094 20 30 BCEDLO CC#CC[N@H+](C)CC(=O)NCCCOC ZINC000157821233 188330896 /nfs/dbraw/zinc/33/08/96/188330896.db2.gz YQSGZUXSNPBCCE-UHFFFAOYSA-N 1 2 212.293 0.094 20 30 BCEDLO C=CC[N@@H+](C)Cc1ccc(S(N)(=O)=O)o1 ZINC000639067820 353377591 /nfs/dbraw/zinc/37/75/91/353377591.db2.gz MCFYFFQDFGWROL-UHFFFAOYSA-N 1 2 230.289 0.545 20 30 BCEDLO C=CC[N@H+](C)Cc1ccc(S(N)(=O)=O)o1 ZINC000639067820 353377593 /nfs/dbraw/zinc/37/75/93/353377593.db2.gz MCFYFFQDFGWROL-UHFFFAOYSA-N 1 2 230.289 0.545 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCOC[C@@H]1C1CC1 ZINC000090010084 353379201 /nfs/dbraw/zinc/37/92/01/353379201.db2.gz LJQVZAKNMWVFGI-LLVKDONJSA-N 1 2 224.304 0.399 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCOC[C@@H]1C1CC1 ZINC000090010084 353379204 /nfs/dbraw/zinc/37/92/04/353379204.db2.gz LJQVZAKNMWVFGI-LLVKDONJSA-N 1 2 224.304 0.399 20 30 BCEDLO C=CCN1CC[C@@H]([N@H+](C)Cc2cncnc2)C1=O ZINC000281342305 353435725 /nfs/dbraw/zinc/43/57/25/353435725.db2.gz SSTQXHCSYMFXTG-GFCCVEGCSA-N 1 2 246.314 0.695 20 30 BCEDLO C=CCN1CC[C@@H]([N@@H+](C)Cc2cncnc2)C1=O ZINC000281342305 353435727 /nfs/dbraw/zinc/43/57/27/353435727.db2.gz SSTQXHCSYMFXTG-GFCCVEGCSA-N 1 2 246.314 0.695 20 30 BCEDLO C=CCN1CC[C@@H]([N@@H+]2CCc3n[nH]cc3C2)C1=O ZINC000282092855 353462696 /nfs/dbraw/zinc/46/26/96/353462696.db2.gz VJUSIEBEDCEQCS-GFCCVEGCSA-N 1 2 246.314 0.555 20 30 BCEDLO C=CCN1CC[C@@H]([N@H+]2CCc3n[nH]cc3C2)C1=O ZINC000282092855 353462697 /nfs/dbraw/zinc/46/26/97/353462697.db2.gz VJUSIEBEDCEQCS-GFCCVEGCSA-N 1 2 246.314 0.555 20 30 BCEDLO CC[N@H+](CC#Cc1ccccc1)CC(N)=O ZINC000192218102 353536638 /nfs/dbraw/zinc/53/66/38/353536638.db2.gz LPGXCNRAOQIXMN-UHFFFAOYSA-N 1 2 216.284 0.845 20 30 BCEDLO CC[N@@H+](CC#Cc1ccccc1)CC(N)=O ZINC000192218102 353536640 /nfs/dbraw/zinc/53/66/40/353536640.db2.gz LPGXCNRAOQIXMN-UHFFFAOYSA-N 1 2 216.284 0.845 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)Nc1cc(C)no1 ZINC000192219521 353536665 /nfs/dbraw/zinc/53/66/65/353536665.db2.gz QHJKYVHSNORPIR-UHFFFAOYSA-N 1 2 207.233 0.487 20 30 BCEDLO C#CC[N@H+](C)CC(=O)Nc1cc(C)no1 ZINC000192219521 353536667 /nfs/dbraw/zinc/53/66/67/353536667.db2.gz QHJKYVHSNORPIR-UHFFFAOYSA-N 1 2 207.233 0.487 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)N(CC)CC(=C)C ZINC000192232152 353538180 /nfs/dbraw/zinc/53/81/80/353538180.db2.gz YEPDYZBBYFQOIY-UHFFFAOYSA-N 1 2 208.305 0.976 20 30 BCEDLO C#CC[N@H+](C)CC(=O)N(CC)CC(=C)C ZINC000192232152 353538181 /nfs/dbraw/zinc/53/81/81/353538181.db2.gz YEPDYZBBYFQOIY-UHFFFAOYSA-N 1 2 208.305 0.976 20 30 BCEDLO CC#CCNC(=O)N(C)CCCn1cc[nH+]c1 ZINC000135927815 353585249 /nfs/dbraw/zinc/58/52/49/353585249.db2.gz UWSRPNPRASGVFQ-UHFFFAOYSA-N 1 2 234.303 0.938 20 30 BCEDLO Cc1cc(N2C[C@@H](O)[C@H](CO)C2)c(C#N)c[nH+]1 ZINC000399009998 353589062 /nfs/dbraw/zinc/58/90/62/353589062.db2.gz WXJQXSAWEBZCGY-CMPLNLGQSA-N 1 2 233.271 0.051 20 30 BCEDLO C=CCCCS(=O)(=O)NCCn1cc[nH+]c1 ZINC000293034343 353737325 /nfs/dbraw/zinc/73/73/25/353737325.db2.gz POMVLPHJWNRETR-UHFFFAOYSA-N 1 2 243.332 0.769 20 30 BCEDLO CC#CC[N@H+](C)CC(=O)Nc1cc(C)no1 ZINC000293325220 353741293 /nfs/dbraw/zinc/74/12/93/353741293.db2.gz XRPWSQAAGCPXHG-UHFFFAOYSA-N 1 2 221.260 0.877 20 30 BCEDLO CC#CC[N@@H+](C)CC(=O)Nc1cc(C)no1 ZINC000293325220 353741297 /nfs/dbraw/zinc/74/12/97/353741297.db2.gz XRPWSQAAGCPXHG-UHFFFAOYSA-N 1 2 221.260 0.877 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+](C)Cc1ccccn1 ZINC000295169350 353798801 /nfs/dbraw/zinc/79/88/01/353798801.db2.gz ODERICCXSNFAJA-NSHDSACASA-N 1 2 231.299 0.651 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+](C)Cc1ccccn1 ZINC000295169350 353798802 /nfs/dbraw/zinc/79/88/02/353798802.db2.gz ODERICCXSNFAJA-NSHDSACASA-N 1 2 231.299 0.651 20 30 BCEDLO CC[N@H+](CCN1C(=O)CNC1=O)C[C@H](C)C#N ZINC000066424109 353801439 /nfs/dbraw/zinc/80/14/39/353801439.db2.gz QKSNKVROWLHROY-SECBINFHSA-N 1 2 238.291 0.020 20 30 BCEDLO CC[N@@H+](CCN1C(=O)CNC1=O)C[C@H](C)C#N ZINC000066424109 353801442 /nfs/dbraw/zinc/80/14/42/353801442.db2.gz QKSNKVROWLHROY-SECBINFHSA-N 1 2 238.291 0.020 20 30 BCEDLO C[C@@H](C#N)C(=O)NC[C@@H]1C[N@@H+](C2CC2)CCO1 ZINC000343356333 353869776 /nfs/dbraw/zinc/86/97/76/353869776.db2.gz QGOGLKVQQCXIKK-GXSJLCMTSA-N 1 2 237.303 0.125 20 30 BCEDLO C[C@@H](C#N)C(=O)NC[C@@H]1C[N@H+](C2CC2)CCO1 ZINC000343356333 353869780 /nfs/dbraw/zinc/86/97/80/353869780.db2.gz QGOGLKVQQCXIKK-GXSJLCMTSA-N 1 2 237.303 0.125 20 30 BCEDLO CC#CCCN1C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C1=O ZINC000348618518 366123104 /nfs/dbraw/zinc/12/31/04/366123104.db2.gz YTAAXFAURWRNON-JTQLQIEISA-N 1 2 246.270 0.286 20 30 BCEDLO CC#CCCN1C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C1=O ZINC000348618518 366123107 /nfs/dbraw/zinc/12/31/07/366123107.db2.gz YTAAXFAURWRNON-JTQLQIEISA-N 1 2 246.270 0.286 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+](C)CC1(O)CCCC1 ZINC000301013674 363294100 /nfs/dbraw/zinc/29/41/00/363294100.db2.gz HHUSZJKNDMZBNW-SNVBAGLBSA-N 1 2 227.304 0.951 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+](C)CC1(O)CCCC1 ZINC000301013674 363294105 /nfs/dbraw/zinc/29/41/05/363294105.db2.gz HHUSZJKNDMZBNW-SNVBAGLBSA-N 1 2 227.304 0.951 20 30 BCEDLO N#Cc1cc(C(=O)NCc2c[nH+]c[nH]2)ccn1 ZINC000356147062 181083809 /nfs/dbraw/zinc/08/38/09/181083809.db2.gz QLXRMIHRIVGDIN-UHFFFAOYSA-N 1 2 227.227 0.606 20 30 BCEDLO N#Cc1cc(C(=O)NCc2c[nH]c[nH+]2)ccn1 ZINC000356147062 181083811 /nfs/dbraw/zinc/08/38/11/181083811.db2.gz QLXRMIHRIVGDIN-UHFFFAOYSA-N 1 2 227.227 0.606 20 30 BCEDLO C=C1CC[NH+](Cc2nc(=O)n(C)[nH]2)CC1 ZINC000334585554 354209273 /nfs/dbraw/zinc/20/92/73/354209273.db2.gz KBKSTMBPDPZLCD-UHFFFAOYSA-N 1 2 208.265 0.260 20 30 BCEDLO N#Cc1ccc(C(=O)NCc2c[nH+]c[nH]2)cn1 ZINC000359130162 181100281 /nfs/dbraw/zinc/10/02/81/181100281.db2.gz RTWVKVGROSUCLI-UHFFFAOYSA-N 1 2 227.227 0.606 20 30 BCEDLO N#Cc1ccc(C(=O)NCc2c[nH]c[nH+]2)cn1 ZINC000359130162 181100284 /nfs/dbraw/zinc/10/02/84/181100284.db2.gz RTWVKVGROSUCLI-UHFFFAOYSA-N 1 2 227.227 0.606 20 30 BCEDLO C=CCCCNC(=O)[C@@H](C)[NH+]1CCN(C)CC1 ZINC000344470800 354267599 /nfs/dbraw/zinc/26/75/99/354267599.db2.gz WUJBCTLQOXHETO-GFCCVEGCSA-N 1 2 239.363 0.705 20 30 BCEDLO CN1CC[N@H+](CC2(O)CCC2)C[C@H]1C#N ZINC000332050693 134003688 /nfs/dbraw/zinc/00/36/88/134003688.db2.gz ZUMXOLMZUADSFX-SNVBAGLBSA-N 1 2 209.293 0.041 20 30 BCEDLO CN1CC[N@@H+](CC2(O)CCC2)C[C@H]1C#N ZINC000332050693 134003689 /nfs/dbraw/zinc/00/36/89/134003689.db2.gz ZUMXOLMZUADSFX-SNVBAGLBSA-N 1 2 209.293 0.041 20 30 BCEDLO N#Cc1ccc(C[N@@H+]2C[C@@H](O)[C@@H](O)C2)c(F)c1 ZINC000093092357 181105468 /nfs/dbraw/zinc/10/54/68/181105468.db2.gz YYYBWNOKDZCDBK-TXEJJXNPSA-N 1 2 236.246 0.235 20 30 BCEDLO N#Cc1ccc(C[N@H+]2C[C@@H](O)[C@@H](O)C2)c(F)c1 ZINC000093092357 181105469 /nfs/dbraw/zinc/10/54/69/181105469.db2.gz YYYBWNOKDZCDBK-TXEJJXNPSA-N 1 2 236.246 0.235 20 30 BCEDLO N#Cc1ccc(NCCn2cc[nH+]c2)nn1 ZINC000301946668 181122496 /nfs/dbraw/zinc/12/24/96/181122496.db2.gz XQGYKYZHCNMBRT-UHFFFAOYSA-N 1 2 214.232 0.657 20 30 BCEDLO N#Cc1cccc(NC(=O)C[N@H+]2CC[C@H](O)C2)c1 ZINC000061708742 181140129 /nfs/dbraw/zinc/14/01/29/181140129.db2.gz MBLCYJPYBINYTL-LBPRGKRZSA-N 1 2 245.282 0.563 20 30 BCEDLO N#Cc1cccc(NC(=O)C[N@@H+]2CC[C@H](O)C2)c1 ZINC000061708742 181140132 /nfs/dbraw/zinc/14/01/32/181140132.db2.gz MBLCYJPYBINYTL-LBPRGKRZSA-N 1 2 245.282 0.563 20 30 BCEDLO CN(Cc1[nH+]ccn1C)C(=O)NCCCC#N ZINC000345816985 354785567 /nfs/dbraw/zinc/78/55/67/354785567.db2.gz OLYKSAPYCIRKKS-UHFFFAOYSA-N 1 2 235.291 0.865 20 30 BCEDLO C=C[C@H](C(=O)OC)[NH+]1CCC([C@H](C)O)CC1 ZINC000301047631 363382264 /nfs/dbraw/zinc/38/22/64/363382264.db2.gz PRMLVVBVIZXMHM-GXSJLCMTSA-N 1 2 227.304 0.807 20 30 BCEDLO C=CCOCCC[N@H+]1C[C@H](F)C[C@H]1C(N)=O ZINC000346085997 354863469 /nfs/dbraw/zinc/86/34/69/354863469.db2.gz MLCPMWVIKNZZEI-ZJUUUORDSA-N 1 2 230.283 0.477 20 30 BCEDLO C=CCOCCC[N@@H+]1C[C@H](F)C[C@H]1C(N)=O ZINC000346085997 354863471 /nfs/dbraw/zinc/86/34/71/354863471.db2.gz MLCPMWVIKNZZEI-ZJUUUORDSA-N 1 2 230.283 0.477 20 30 BCEDLO CCN(C)C(=O)CC[N@@H+](CCC#N)CCOC ZINC000130600437 363436296 /nfs/dbraw/zinc/43/62/96/363436296.db2.gz MAJUZEHTGICIDU-UHFFFAOYSA-N 1 2 241.335 0.717 20 30 BCEDLO CCN(C)C(=O)CC[N@H+](CCC#N)CCOC ZINC000130600437 363436300 /nfs/dbraw/zinc/43/63/00/363436300.db2.gz MAJUZEHTGICIDU-UHFFFAOYSA-N 1 2 241.335 0.717 20 30 BCEDLO N#Cc1ccncc1C(=O)NCCn1cc[nH+]c1 ZINC000358387271 181159679 /nfs/dbraw/zinc/15/96/79/181159679.db2.gz RRMBIAKNDSZMTP-UHFFFAOYSA-N 1 2 241.254 0.580 20 30 BCEDLO C=CCOCCC[N@H+]1CCO[C@H](C)[C@H]1C(N)=O ZINC000346449379 354944402 /nfs/dbraw/zinc/94/44/02/354944402.db2.gz DVJIDQNQMDQICZ-MNOVXSKESA-N 1 2 242.319 0.154 20 30 BCEDLO C=CCOCCC[N@@H+]1CCO[C@H](C)[C@H]1C(N)=O ZINC000346449379 354944404 /nfs/dbraw/zinc/94/44/04/354944404.db2.gz DVJIDQNQMDQICZ-MNOVXSKESA-N 1 2 242.319 0.154 20 30 BCEDLO C=CC[NH+]1CCN(c2c(C#N)c(C)nn2C)CC1 ZINC000349886239 355518386 /nfs/dbraw/zinc/51/83/86/355518386.db2.gz VNTBHJCSJSMZDV-UHFFFAOYSA-N 1 2 245.330 0.908 20 30 BCEDLO C[C@@H](C#N)CNC(=O)CCn1cc[nH+]c1 ZINC000389604035 355709794 /nfs/dbraw/zinc/70/97/94/355709794.db2.gz WVPXDTGJTCFEIF-VIFPVBQESA-N 1 2 206.249 0.549 20 30 BCEDLO C=C(C)CS(=O)(=O)N(C)Cc1[nH]cc[nH+]1 ZINC000632757824 355836932 /nfs/dbraw/zinc/83/69/32/355836932.db2.gz UIBYFYONGWLPDZ-UHFFFAOYSA-N 1 2 229.305 0.747 20 30 BCEDLO N#C[C@H]1CC[C@H]([N@@H+]2CCn3nncc3C2)C1 ZINC000583639550 355940781 /nfs/dbraw/zinc/94/07/81/355940781.db2.gz JZKDIHMACVRZLF-UWVGGRQHSA-N 1 2 217.276 0.786 20 30 BCEDLO N#C[C@H]1CC[C@H]([N@H+]2CCn3nncc3C2)C1 ZINC000583639550 355940784 /nfs/dbraw/zinc/94/07/84/355940784.db2.gz JZKDIHMACVRZLF-UWVGGRQHSA-N 1 2 217.276 0.786 20 30 BCEDLO N#CCN(C(=O)[C@H]1CCn2c[nH+]cc2C1)C1CC1 ZINC000329472973 355924533 /nfs/dbraw/zinc/92/45/33/355924533.db2.gz OMUIJJHJBMNDRB-JTQLQIEISA-N 1 2 244.298 0.960 20 30 BCEDLO CN1CCOC[C@@H]1C(=O)NCCc1[nH]cc[nH+]1 ZINC000329036753 355890792 /nfs/dbraw/zinc/89/07/92/355890792.db2.gz RLMNYHLMBYMPNM-SECBINFHSA-N 1 2 238.291 0.239 20 30 BCEDLO CN(C)C(=O)NCC[N@H+](C)Cc1ccnn1C ZINC000330702298 355971365 /nfs/dbraw/zinc/97/13/65/355971365.db2.gz OUUNJYCXHHDBNO-UHFFFAOYSA-N 1 2 239.323 0.328 20 30 BCEDLO CN(C)C(=O)NCC[N@@H+](C)Cc1ccnn1C ZINC000330702298 355971369 /nfs/dbraw/zinc/97/13/69/355971369.db2.gz OUUNJYCXHHDBNO-UHFFFAOYSA-N 1 2 239.323 0.328 20 30 BCEDLO N#Cc1cc(C[N@@H+]2CCc3n[nH]nc3C2)ccn1 ZINC000617547273 356064247 /nfs/dbraw/zinc/06/42/47/356064247.db2.gz ZSFWMMZJXKXLNO-UHFFFAOYSA-N 1 2 240.270 0.630 20 30 BCEDLO N#Cc1cc(C[N@H+]2CCc3n[nH]nc3C2)ccn1 ZINC000617547273 356064250 /nfs/dbraw/zinc/06/42/50/356064250.db2.gz ZSFWMMZJXKXLNO-UHFFFAOYSA-N 1 2 240.270 0.630 20 30 BCEDLO COCC#CC[N@@H+]1CC[C@@H](C)[S@](=O)CC1 ZINC000617565306 356126100 /nfs/dbraw/zinc/12/61/00/356126100.db2.gz AYPPCNZEGARDFE-IAQYHMDHSA-N 1 2 229.345 0.479 20 30 BCEDLO COCC#CC[N@H+]1CC[C@@H](C)[S@](=O)CC1 ZINC000617565306 356126104 /nfs/dbraw/zinc/12/61/04/356126104.db2.gz AYPPCNZEGARDFE-IAQYHMDHSA-N 1 2 229.345 0.479 20 30 BCEDLO CC1(C#N)CN(C(=O)[C@@H]2CCn3cc[nH+]c3C2)C1 ZINC000330150177 356175522 /nfs/dbraw/zinc/17/55/22/356175522.db2.gz KPQDJVPUTCMUAN-SNVBAGLBSA-N 1 2 244.298 0.818 20 30 BCEDLO C=CCN(C(=O)Cn1cc[nH+]c1)[C@@H](C)COC ZINC000617580427 356144819 /nfs/dbraw/zinc/14/48/19/356144819.db2.gz XGIJQIXSBVKKPG-NSHDSACASA-N 1 2 237.303 0.933 20 30 BCEDLO [O-]C(NC1CC1)=[NH+][C@@H]1CCn2cc[nH+]c2C1 ZINC000330186848 356180807 /nfs/dbraw/zinc/18/08/07/356180807.db2.gz SLXQSAYPASSOBS-SECBINFHSA-N 1 2 220.276 0.864 20 30 BCEDLO [O-]C(N[C@@H]1CCn2cc[nH+]c2C1)=[NH+]C1CC1 ZINC000330186848 356180809 /nfs/dbraw/zinc/18/08/09/356180809.db2.gz SLXQSAYPASSOBS-SECBINFHSA-N 1 2 220.276 0.864 20 30 BCEDLO N#CC1(F)CCN(CC[NH+]2CCOCC2)CC1 ZINC000352459072 356360998 /nfs/dbraw/zinc/36/09/98/356360998.db2.gz SRUYUQBWIZELLL-UHFFFAOYSA-N 1 2 241.310 0.646 20 30 BCEDLO C=CCCO[C@H](C)C(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000623270236 356385477 /nfs/dbraw/zinc/38/54/77/356385477.db2.gz AVAFTIBGMLUDAZ-MNOVXSKESA-N 1 2 249.314 0.905 20 30 BCEDLO CC(=O)C[NH+]1CCN(c2cccc(C#N)n2)CC1 ZINC000639586337 356505598 /nfs/dbraw/zinc/50/55/98/356505598.db2.gz KTFWGEJEVNBUIU-UHFFFAOYSA-N 1 2 244.298 0.664 20 30 BCEDLO N#Cc1cc(C(=O)NCCn2cc[nH+]c2)c[nH]1 ZINC000346669366 356539996 /nfs/dbraw/zinc/53/99/96/356539996.db2.gz MMZPNCYITJTROV-UHFFFAOYSA-N 1 2 229.243 0.513 20 30 BCEDLO C=C[C@@](C)(O)CC(=O)N[C@@H]1CCn2c[nH+]cc2C1 ZINC000623302990 356584502 /nfs/dbraw/zinc/58/45/02/356584502.db2.gz UDXXMNQVDKJCDR-ZWNOBZJWSA-N 1 2 249.314 0.641 20 30 BCEDLO C=CCN1CC[C@@H]([N@@H+]2CC[C@@H](F)C2)C1=O ZINC000336263053 134141414 /nfs/dbraw/zinc/14/14/14/134141414.db2.gz OXQYUHIXLQVYHE-NXEZZACHSA-N 1 2 212.268 0.817 20 30 BCEDLO C=CCN1CC[C@@H]([N@H+]2CC[C@@H](F)C2)C1=O ZINC000336263053 134141415 /nfs/dbraw/zinc/14/14/15/134141415.db2.gz OXQYUHIXLQVYHE-NXEZZACHSA-N 1 2 212.268 0.817 20 30 BCEDLO CC[C@@H](CC#N)[NH2+]CC(=O)NCC(F)(F)F ZINC000393701911 363535617 /nfs/dbraw/zinc/53/56/17/363535617.db2.gz IRBWUSZGHLQTOR-ZETCQYMHSA-N 1 2 237.225 0.947 20 30 BCEDLO COCC#CC[NH2+][C@H](C)c1nnc(C)o1 ZINC000379995178 538463762 /nfs/dbraw/zinc/46/37/62/538463762.db2.gz IQZYLSZWYLBESN-MRVPVSSYSA-N 1 2 209.249 0.678 20 30 BCEDLO C[C@H](C(=O)N(C)C)[NH+]1CCC(F)(C#N)CC1 ZINC000352489529 134146904 /nfs/dbraw/zinc/14/69/04/134146904.db2.gz BATHHGMILUKLNX-SECBINFHSA-N 1 2 227.283 0.791 20 30 BCEDLO CC[C@@H]1C(=O)NCC[N@H+]1CC1(CC#N)CC1 ZINC000088259531 356644985 /nfs/dbraw/zinc/64/49/85/356644985.db2.gz JGHYWKPWUYROLY-SNVBAGLBSA-N 1 2 221.304 0.891 20 30 BCEDLO CC[C@@H]1C(=O)NCC[N@@H+]1CC1(CC#N)CC1 ZINC000088259531 356644988 /nfs/dbraw/zinc/64/49/88/356644988.db2.gz JGHYWKPWUYROLY-SNVBAGLBSA-N 1 2 221.304 0.891 20 30 BCEDLO N#Cc1cc(C(=O)NCc2[nH]cc[nH+]2)c[nH]1 ZINC000346742212 356648887 /nfs/dbraw/zinc/64/88/87/356648887.db2.gz VSTQSMPSGZNRIA-UHFFFAOYSA-N 1 2 215.216 0.539 20 30 BCEDLO C[N@H+](CCO)CC(=O)Nc1sccc1C#N ZINC000049634113 356642306 /nfs/dbraw/zinc/64/23/06/356642306.db2.gz CKESYYPVROFVTC-UHFFFAOYSA-N 1 2 239.300 0.482 20 30 BCEDLO C[N@@H+](CCO)CC(=O)Nc1sccc1C#N ZINC000049634113 356642311 /nfs/dbraw/zinc/64/23/11/356642311.db2.gz CKESYYPVROFVTC-UHFFFAOYSA-N 1 2 239.300 0.482 20 30 BCEDLO Cn1ncnc1C[NH2+]Cc1cccc(C#N)c1 ZINC000088572054 356743311 /nfs/dbraw/zinc/74/33/11/356743311.db2.gz PTPGJNJWTGQEDC-UHFFFAOYSA-N 1 2 227.271 0.977 20 30 BCEDLO CC#CCCNC(=O)[C@@H]1COCC[N@H+]1CC ZINC000542672108 325040997 /nfs/dbraw/zinc/04/09/97/325040997.db2.gz IJSFKJNWLWRFHS-NSHDSACASA-N 1 2 224.304 0.237 20 30 BCEDLO CC#CCCNC(=O)[C@@H]1COCC[N@@H+]1CC ZINC000542672108 325040998 /nfs/dbraw/zinc/04/09/98/325040998.db2.gz IJSFKJNWLWRFHS-NSHDSACASA-N 1 2 224.304 0.237 20 30 BCEDLO CC#CC[N@@H+]1CCO[C@H](Cn2ccnn2)C1 ZINC000639856713 356861912 /nfs/dbraw/zinc/86/19/12/356861912.db2.gz JZRDXBJHUSOREY-NSHDSACASA-N 1 2 220.276 0.002 20 30 BCEDLO CC#CC[N@H+]1CCO[C@H](Cn2ccnn2)C1 ZINC000639856713 356861916 /nfs/dbraw/zinc/86/19/16/356861916.db2.gz JZRDXBJHUSOREY-NSHDSACASA-N 1 2 220.276 0.002 20 30 BCEDLO Cn1c[nH+]c(CCNc2ccncc2C#N)c1 ZINC000399722485 357027347 /nfs/dbraw/zinc/02/73/47/357027347.db2.gz IWMGCBOBNZJONJ-UHFFFAOYSA-N 1 2 227.271 0.763 20 30 BCEDLO Cn1c[nH+]cc1CNC(=O)NCCCC#N ZINC000357953462 134186211 /nfs/dbraw/zinc/18/62/11/134186211.db2.gz OKAZRVRDNVZVMS-UHFFFAOYSA-N 1 2 221.264 0.523 20 30 BCEDLO CC[C@@H](CC#N)[NH2+]CC(=O)NCC1CC1 ZINC000393066975 357267046 /nfs/dbraw/zinc/26/70/46/357267046.db2.gz WUFHWUSWTJDNDE-JTQLQIEISA-N 1 2 209.293 0.794 20 30 BCEDLO Cc1cc(NC(=O)NCC#CCO)c(C)c[nH+]1 ZINC000639899082 357276683 /nfs/dbraw/zinc/27/66/83/357276683.db2.gz CQSQVGDRFZRTER-UHFFFAOYSA-N 1 2 233.271 0.238 20 30 BCEDLO C[C@@H](C#N)CN(C)C(=O)NCc1c[nH+]cn1C ZINC000360099113 134198689 /nfs/dbraw/zinc/19/86/89/134198689.db2.gz REZHVWNOWPKJOE-VIFPVBQESA-N 1 2 235.291 0.721 20 30 BCEDLO C=C[C@@H](C)Nc1nc(C)[nH+]c(N[C@@H](C)C=C)n1 ZINC000359807596 134197138 /nfs/dbraw/zinc/19/71/38/134197138.db2.gz RKQDHLIUNLNYEX-DTORHVGOSA-N 1 2 233.319 0.997 20 30 BCEDLO C=C[C@@H](C)Nc1nc(N[C@@H](C)C=C)nc(C)[nH+]1 ZINC000359807596 134197139 /nfs/dbraw/zinc/19/71/39/134197139.db2.gz RKQDHLIUNLNYEX-DTORHVGOSA-N 1 2 233.319 0.997 20 30 BCEDLO C=CCC[C@H](CO)NC(=O)C[NH+]1CC(C)(C)C1 ZINC000582915945 357436368 /nfs/dbraw/zinc/43/63/68/357436368.db2.gz TVBCBGUFNKWYRE-LLVKDONJSA-N 1 2 240.347 0.772 20 30 BCEDLO N#CCN1CC[NH+](Cc2cncc(F)c2)CC1 ZINC000230955044 357586459 /nfs/dbraw/zinc/58/64/59/357586459.db2.gz XLPJEKPVEFRHDX-UHFFFAOYSA-N 1 2 234.278 0.862 20 30 BCEDLO N#CCNC(=O)[C@H]1COCC[N@@H+]1C1CCCC1 ZINC000188829724 357590802 /nfs/dbraw/zinc/59/08/02/357590802.db2.gz WBTJIDALKQPJJH-LLVKDONJSA-N 1 2 237.303 0.270 20 30 BCEDLO N#CCNC(=O)[C@H]1COCC[N@H+]1C1CCCC1 ZINC000188829724 357590805 /nfs/dbraw/zinc/59/08/05/357590805.db2.gz WBTJIDALKQPJJH-LLVKDONJSA-N 1 2 237.303 0.270 20 30 BCEDLO N#CCNC(=O)[C@@H]1COCC[N@@H+]1C1CCCC1 ZINC000188829746 357591672 /nfs/dbraw/zinc/59/16/72/357591672.db2.gz WBTJIDALKQPJJH-NSHDSACASA-N 1 2 237.303 0.270 20 30 BCEDLO N#CCNC(=O)[C@@H]1COCC[N@H+]1C1CCCC1 ZINC000188829746 357591675 /nfs/dbraw/zinc/59/16/75/357591675.db2.gz WBTJIDALKQPJJH-NSHDSACASA-N 1 2 237.303 0.270 20 30 BCEDLO CSC[C@H](C)C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000583325275 357905458 /nfs/dbraw/zinc/90/54/58/357905458.db2.gz GSYIAFVTCVYETC-GXSJLCMTSA-N 1 2 243.376 0.946 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)c1ccncc1 ZINC000583325406 357905872 /nfs/dbraw/zinc/90/58/72/357905872.db2.gz LDOQMWNAXVUUSK-LBPRGKRZSA-N 1 2 232.287 0.655 20 30 BCEDLO C=CCNC(=O)C[N@@H+](C)Cc1c[nH]nc1C ZINC000639966413 358021225 /nfs/dbraw/zinc/02/12/25/358021225.db2.gz CALANCWGOGMOQC-UHFFFAOYSA-N 1 2 222.292 0.452 20 30 BCEDLO C=CCNC(=O)C[N@H+](C)Cc1c[nH]nc1C ZINC000639966413 358021229 /nfs/dbraw/zinc/02/12/29/358021229.db2.gz CALANCWGOGMOQC-UHFFFAOYSA-N 1 2 222.292 0.452 20 30 BCEDLO N#CCCC[N@H+]1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000377527826 134243861 /nfs/dbraw/zinc/24/38/61/134243861.db2.gz ZKYUCUMUKGEPCQ-SECBINFHSA-N 1 2 235.291 0.993 20 30 BCEDLO N#CCCC[N@@H+]1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000377527826 134243862 /nfs/dbraw/zinc/24/38/62/134243862.db2.gz ZKYUCUMUKGEPCQ-SECBINFHSA-N 1 2 235.291 0.993 20 30 BCEDLO CC#CC[NH+]1CCN(c2nnc(C)n2C)CC1 ZINC000639975488 358032134 /nfs/dbraw/zinc/03/21/34/358032134.db2.gz RPWKPIMIVXPYQA-UHFFFAOYSA-N 1 2 233.319 0.269 20 30 BCEDLO C=CCOCCNC(=O)[C@H]1CCn2c[nH+]cc2C1 ZINC000378561730 134246215 /nfs/dbraw/zinc/24/62/15/134246215.db2.gz IUPFCBWBPWMONY-NSHDSACASA-N 1 2 249.314 0.764 20 30 BCEDLO C=CCOCCNC(=O)[C@@H]1CCn2c[nH+]cc2C1 ZINC000378561728 134246241 /nfs/dbraw/zinc/24/62/41/134246241.db2.gz IUPFCBWBPWMONY-LLVKDONJSA-N 1 2 249.314 0.764 20 30 BCEDLO COC(=O)C1(C[NH+]2CC(C)(C#N)C2)CC1 ZINC000584728364 358167340 /nfs/dbraw/zinc/16/73/40/358167340.db2.gz KEKDCZXREAYFQN-UHFFFAOYSA-N 1 2 208.261 0.785 20 30 BCEDLO CC1(C)C[NH+](CC(=O)NC2(C#N)CC2)C1 ZINC000584730030 358168306 /nfs/dbraw/zinc/16/83/06/358168306.db2.gz NEMUSSYAOHICNT-UHFFFAOYSA-N 1 2 207.277 0.501 20 30 BCEDLO CC[C@H](CC#N)[NH2+]CC(=O)NCCCOC ZINC000584847224 358200938 /nfs/dbraw/zinc/20/09/38/358200938.db2.gz IHDVPZBIFRRGHM-SNVBAGLBSA-N 1 2 227.308 0.421 20 30 BCEDLO COC(=O)[C@@H]1C[C@@H](OC)C[N@H+]1CCCC#N ZINC000116283851 358450647 /nfs/dbraw/zinc/45/06/47/358450647.db2.gz KJTVOIQFIAVYBO-ZJUUUORDSA-N 1 2 226.276 0.552 20 30 BCEDLO COC(=O)[C@@H]1C[C@@H](OC)C[N@@H+]1CCCC#N ZINC000116283851 358450652 /nfs/dbraw/zinc/45/06/52/358450652.db2.gz KJTVOIQFIAVYBO-ZJUUUORDSA-N 1 2 226.276 0.552 20 30 BCEDLO CCOC[C@@H](C(=O)OC)[N@H+](C)CCCC#N ZINC000610999106 358424270 /nfs/dbraw/zinc/42/42/70/358424270.db2.gz UUQOFSJGFOXCEZ-JTQLQIEISA-N 1 2 228.292 0.800 20 30 BCEDLO CCOC[C@@H](C(=O)OC)[N@@H+](C)CCCC#N ZINC000610999106 358424272 /nfs/dbraw/zinc/42/42/72/358424272.db2.gz UUQOFSJGFOXCEZ-JTQLQIEISA-N 1 2 228.292 0.800 20 30 BCEDLO CC[N@@H+](CC(=O)NCCCOC)C[C@H](C)C#N ZINC000042449787 358523745 /nfs/dbraw/zinc/52/37/45/358523745.db2.gz ROJZQGHROAIGMM-LLVKDONJSA-N 1 2 241.335 0.621 20 30 BCEDLO CC[N@H+](CC(=O)NCCCOC)C[C@H](C)C#N ZINC000042449787 358523746 /nfs/dbraw/zinc/52/37/46/358523746.db2.gz ROJZQGHROAIGMM-LLVKDONJSA-N 1 2 241.335 0.621 20 30 BCEDLO N#CCNC(=O)C[N@H+](Cc1ccncc1)C1CC1 ZINC000124885183 358529891 /nfs/dbraw/zinc/52/98/91/358529891.db2.gz TWSKTRSULPMLOR-UHFFFAOYSA-N 1 2 244.298 0.686 20 30 BCEDLO N#CCNC(=O)C[N@@H+](Cc1ccncc1)C1CC1 ZINC000124885183 358529896 /nfs/dbraw/zinc/52/98/96/358529896.db2.gz TWSKTRSULPMLOR-UHFFFAOYSA-N 1 2 244.298 0.686 20 30 BCEDLO N#Cc1c[nH]c(C(=O)NCCc2[nH]cc[nH+]2)c1 ZINC000175616323 134288049 /nfs/dbraw/zinc/28/80/49/134288049.db2.gz XCCUEQPKDWDMAD-UHFFFAOYSA-N 1 2 229.243 0.582 20 30 BCEDLO N#Cc1ccc(C[N@@H+]2CCO[C@H](C(N)=O)C2)cc1 ZINC000051131778 358745363 /nfs/dbraw/zinc/74/53/63/358745363.db2.gz HLVNMFOJUYKIFD-LBPRGKRZSA-N 1 2 245.282 0.244 20 30 BCEDLO N#Cc1ccc(C[N@H+]2CCO[C@H](C(N)=O)C2)cc1 ZINC000051131778 358745364 /nfs/dbraw/zinc/74/53/64/358745364.db2.gz HLVNMFOJUYKIFD-LBPRGKRZSA-N 1 2 245.282 0.244 20 30 BCEDLO C=C[C@@](C)(O)C(=O)N[C@@H]1CCn2cc[nH+]c2C1 ZINC000613675761 363618029 /nfs/dbraw/zinc/61/80/29/363618029.db2.gz PVYHZHDRZPJSLS-BXKDBHETSA-N 1 2 235.287 0.251 20 30 BCEDLO C#CC[N@H+]1CC[C@@H](S(=O)(=O)NC(C)C)C1 ZINC000134354021 358787959 /nfs/dbraw/zinc/78/79/59/358787959.db2.gz CLFBISQHPALJRX-SNVBAGLBSA-N 1 2 230.333 0.022 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H](S(=O)(=O)NC(C)C)C1 ZINC000134354021 358787962 /nfs/dbraw/zinc/78/79/62/358787962.db2.gz CLFBISQHPALJRX-SNVBAGLBSA-N 1 2 230.333 0.022 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@@H+]1CCOC(C)(C)C1 ZINC000073872089 359107171 /nfs/dbraw/zinc/10/71/71/359107171.db2.gz KNFPEAKSACNADP-SNVBAGLBSA-N 1 2 226.320 0.788 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@H+]1CCOC(C)(C)C1 ZINC000073872089 359107174 /nfs/dbraw/zinc/10/71/74/359107174.db2.gz KNFPEAKSACNADP-SNVBAGLBSA-N 1 2 226.320 0.788 20 30 BCEDLO C[C@H]1CC(=O)NCC[N@@H+]1CC1(C#N)CC1 ZINC000611432711 359365051 /nfs/dbraw/zinc/36/50/51/359365051.db2.gz YKLDXRMKYMHOOB-VIFPVBQESA-N 1 2 207.277 0.501 20 30 BCEDLO C[C@H]1CC(=O)NCC[N@H+]1CC1(C#N)CC1 ZINC000611432711 359365054 /nfs/dbraw/zinc/36/50/54/359365054.db2.gz YKLDXRMKYMHOOB-VIFPVBQESA-N 1 2 207.277 0.501 20 30 BCEDLO Cn1nccc1C[NH+]1CCN(CCC#N)CC1 ZINC000611349206 359329875 /nfs/dbraw/zinc/32/98/75/359329875.db2.gz NJIYTGUXQCHDPB-UHFFFAOYSA-N 1 2 233.319 0.451 20 30 BCEDLO C[C@@H]1CC[N@H+](CC(=O)NCC#N)C[C@@H]1F ZINC000611501583 359383471 /nfs/dbraw/zinc/38/34/71/359383471.db2.gz FKRDHSFVZVOKKT-BDAKNGLRSA-N 1 2 213.256 0.306 20 30 BCEDLO C[C@@H]1CC[N@@H+](CC(=O)NCC#N)C[C@@H]1F ZINC000611501583 359383477 /nfs/dbraw/zinc/38/34/77/359383477.db2.gz FKRDHSFVZVOKKT-BDAKNGLRSA-N 1 2 213.256 0.306 20 30 BCEDLO C[C@H]1CC[N@H+](CC(=O)NCC#N)C[C@H]1F ZINC000611501584 359383723 /nfs/dbraw/zinc/38/37/23/359383723.db2.gz FKRDHSFVZVOKKT-DTWKUNHWSA-N 1 2 213.256 0.306 20 30 BCEDLO C[C@H]1CC[N@@H+](CC(=O)NCC#N)C[C@H]1F ZINC000611501584 359383727 /nfs/dbraw/zinc/38/37/27/359383727.db2.gz FKRDHSFVZVOKKT-DTWKUNHWSA-N 1 2 213.256 0.306 20 30 BCEDLO C#CC[N@@H+](Cc1cc(=O)c(O)co1)C1CC1 ZINC000274182111 359511276 /nfs/dbraw/zinc/51/12/76/359511276.db2.gz OXPSDOUJSWEWER-UHFFFAOYSA-N 1 2 219.240 0.943 20 30 BCEDLO C#CC[N@H+](Cc1cc(=O)c(O)co1)C1CC1 ZINC000274182111 359511285 /nfs/dbraw/zinc/51/12/85/359511285.db2.gz OXPSDOUJSWEWER-UHFFFAOYSA-N 1 2 219.240 0.943 20 30 BCEDLO C=C[C@H](O)C(=O)N1CCC(c2c[nH+]c[nH]2)CC1 ZINC000612063869 359629778 /nfs/dbraw/zinc/62/97/78/359629778.db2.gz LDDGIEYHTUYPJT-NSHDSACASA-N 1 2 235.287 0.663 20 30 BCEDLO C=C[C@H](O)C(=O)N1CCC(c2c[nH]c[nH+]2)CC1 ZINC000612063869 359629781 /nfs/dbraw/zinc/62/97/81/359629781.db2.gz LDDGIEYHTUYPJT-NSHDSACASA-N 1 2 235.287 0.663 20 30 BCEDLO C[C@]1(C#N)CCC[N@H+](CCN2C(=O)CCC2=O)C1 ZINC000612161529 359713108 /nfs/dbraw/zinc/71/31/08/359713108.db2.gz FLSIWEXORBYYTE-CYBMUJFWSA-N 1 2 249.314 0.761 20 30 BCEDLO C[C@]1(C#N)CCC[N@@H+](CCN2C(=O)CCC2=O)C1 ZINC000612161529 359713113 /nfs/dbraw/zinc/71/31/13/359713113.db2.gz FLSIWEXORBYYTE-CYBMUJFWSA-N 1 2 249.314 0.761 20 30 BCEDLO C[C@]1(C#N)CCC[N@@H+]([C@H]2CCCNC2=O)C1 ZINC000612164207 359718065 /nfs/dbraw/zinc/71/80/65/359718065.db2.gz BAKIRHYWICXCOW-CMPLNLGQSA-N 1 2 221.304 0.891 20 30 BCEDLO C[C@]1(C#N)CCC[N@H+]([C@H]2CCCNC2=O)C1 ZINC000612164207 359718066 /nfs/dbraw/zinc/71/80/66/359718066.db2.gz BAKIRHYWICXCOW-CMPLNLGQSA-N 1 2 221.304 0.891 20 30 BCEDLO C[C@H]1C[N@H+](CC2(C#N)CCC2)C[C@@H](CO)O1 ZINC000450826288 202279139 /nfs/dbraw/zinc/27/91/39/202279139.db2.gz GDHHFGLDJMDLPN-QWRGUYRKSA-N 1 2 224.304 0.762 20 30 BCEDLO C[C@H]1C[N@@H+](CC2(C#N)CCC2)C[C@@H](CO)O1 ZINC000450826288 202279140 /nfs/dbraw/zinc/27/91/40/202279140.db2.gz GDHHFGLDJMDLPN-QWRGUYRKSA-N 1 2 224.304 0.762 20 30 BCEDLO C[C@@H]1C[N@H+](CC2(C#N)CCC2)C[C@@H](CO)O1 ZINC000450826287 202279704 /nfs/dbraw/zinc/27/97/04/202279704.db2.gz GDHHFGLDJMDLPN-MNOVXSKESA-N 1 2 224.304 0.762 20 30 BCEDLO C[C@@H]1C[N@@H+](CC2(C#N)CCC2)C[C@@H](CO)O1 ZINC000450826287 202279705 /nfs/dbraw/zinc/27/97/05/202279705.db2.gz GDHHFGLDJMDLPN-MNOVXSKESA-N 1 2 224.304 0.762 20 30 BCEDLO CC(=O)[C@](C)(O)C[N@H+](C)CC(C)(C)C#N ZINC000451062180 202342745 /nfs/dbraw/zinc/34/27/45/202342745.db2.gz JKNXMXMGCDRCQC-LLVKDONJSA-N 1 2 212.293 0.808 20 30 BCEDLO CC(=O)[C@](C)(O)C[N@@H+](C)CC(C)(C)C#N ZINC000451062180 202342749 /nfs/dbraw/zinc/34/27/49/202342749.db2.gz JKNXMXMGCDRCQC-LLVKDONJSA-N 1 2 212.293 0.808 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@@H+]1CC[C@@H](F)C1 ZINC000451179746 202370926 /nfs/dbraw/zinc/37/09/26/202370926.db2.gz BDIYGHOOXSMSKP-RKDXNWHRSA-N 1 2 200.257 0.721 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@H+]1CC[C@@H](F)C1 ZINC000451179746 202370929 /nfs/dbraw/zinc/37/09/29/202370929.db2.gz BDIYGHOOXSMSKP-RKDXNWHRSA-N 1 2 200.257 0.721 20 30 BCEDLO C=CCNC(=O)NC(=O)C[N@H+]1CC[C@H](F)C1 ZINC000451185294 202373268 /nfs/dbraw/zinc/37/32/68/202373268.db2.gz LFRAZOGDADXSCY-QMMMGPOBSA-N 1 2 229.255 0.042 20 30 BCEDLO C=CCNC(=O)NC(=O)C[N@@H+]1CC[C@H](F)C1 ZINC000451185294 202373270 /nfs/dbraw/zinc/37/32/70/202373270.db2.gz LFRAZOGDADXSCY-QMMMGPOBSA-N 1 2 229.255 0.042 20 30 BCEDLO CCN(CCC#N)C(=O)C[N@@H+]1CC[C@H](F)C1 ZINC000451195062 202375697 /nfs/dbraw/zinc/37/56/97/202375697.db2.gz WTSFAMANEFTEBB-JTQLQIEISA-N 1 2 227.283 0.792 20 30 BCEDLO CCN(CCC#N)C(=O)C[N@H+]1CC[C@H](F)C1 ZINC000451195062 202375700 /nfs/dbraw/zinc/37/57/00/202375700.db2.gz WTSFAMANEFTEBB-JTQLQIEISA-N 1 2 227.283 0.792 20 30 BCEDLO C=C[C@@](C)(O)C(=O)N[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000612692687 360005771 /nfs/dbraw/zinc/00/57/71/360005771.db2.gz CBHFZHXTUNUIHW-QPUJVOFHSA-N 1 2 235.287 0.320 20 30 BCEDLO C=C[C@@](C)(O)C(=O)N[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000612692687 360005775 /nfs/dbraw/zinc/00/57/75/360005775.db2.gz CBHFZHXTUNUIHW-QPUJVOFHSA-N 1 2 235.287 0.320 20 30 BCEDLO N#CCC[N@H+]1CCC[C@H]1C(=O)NC1CC1 ZINC000097258914 360365816 /nfs/dbraw/zinc/36/58/16/360365816.db2.gz OBTBQBPACXZFPU-JTQLQIEISA-N 1 2 207.277 0.643 20 30 BCEDLO N#CCC[N@@H+]1CCC[C@H]1C(=O)NC1CC1 ZINC000097258914 360365821 /nfs/dbraw/zinc/36/58/21/360365821.db2.gz OBTBQBPACXZFPU-JTQLQIEISA-N 1 2 207.277 0.643 20 30 BCEDLO N#CCCN(CCC#N)C(=O)Cn1cc[nH+]c1 ZINC000097258838 360366551 /nfs/dbraw/zinc/36/65/51/360366551.db2.gz SDNMCVSZBSUUSU-UHFFFAOYSA-N 1 2 231.259 0.539 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1CCC[C@@H](CCO)C1 ZINC000300772871 360486291 /nfs/dbraw/zinc/48/62/91/360486291.db2.gz BQSOUWJSGOAMID-QWRGUYRKSA-N 1 2 227.304 0.808 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1CCC[C@@H](CCO)C1 ZINC000300772871 360486296 /nfs/dbraw/zinc/48/62/96/360486296.db2.gz BQSOUWJSGOAMID-QWRGUYRKSA-N 1 2 227.304 0.808 20 30 BCEDLO C=CC(C)(C)C(=O)NC[C@H]1COCC[N@H+]1C ZINC000628914816 360749192 /nfs/dbraw/zinc/74/91/92/360749192.db2.gz QKJWWZOMRDQLHG-JTQLQIEISA-N 1 2 226.320 0.645 20 30 BCEDLO C=CC(C)(C)C(=O)NC[C@H]1COCC[N@@H+]1C ZINC000628914816 360749194 /nfs/dbraw/zinc/74/91/94/360749194.db2.gz QKJWWZOMRDQLHG-JTQLQIEISA-N 1 2 226.320 0.645 20 30 BCEDLO CC1(C#N)C[NH+](C[C@@H]2CCNC(=O)CC2)C1 ZINC000579021826 366698041 /nfs/dbraw/zinc/69/80/41/366698041.db2.gz IBLUJKJFKUUKQR-JTQLQIEISA-N 1 2 221.304 0.748 20 30 BCEDLO CCn1cc(C(=O)N[C@](C)(C#N)C[NH+](C)C)cn1 ZINC000579361415 366769928 /nfs/dbraw/zinc/76/99/28/366769928.db2.gz UFIOBHJHBPFJFJ-GFCCVEGCSA-N 1 2 249.318 0.477 20 30 BCEDLO CC(=O)NC[C@@H]1C[N@H+]([C@H](C)CCC#N)CCO1 ZINC000429685188 201123509 /nfs/dbraw/zinc/12/35/09/201123509.db2.gz VTBWKDUKUKLDPM-ZYHUDNBSSA-N 1 2 239.319 0.516 20 30 BCEDLO CC(=O)NC[C@@H]1C[N@@H+]([C@H](C)CCC#N)CCO1 ZINC000429685188 201123512 /nfs/dbraw/zinc/12/35/12/201123512.db2.gz VTBWKDUKUKLDPM-ZYHUDNBSSA-N 1 2 239.319 0.516 20 30 BCEDLO CC(=O)NC[C@@H]1C[N@H+]([C@@H](C)CCC#N)CCO1 ZINC000429685181 201126236 /nfs/dbraw/zinc/12/62/36/201126236.db2.gz VTBWKDUKUKLDPM-CMPLNLGQSA-N 1 2 239.319 0.516 20 30 BCEDLO CC(=O)NC[C@@H]1C[N@@H+]([C@@H](C)CCC#N)CCO1 ZINC000429685181 201126239 /nfs/dbraw/zinc/12/62/39/201126239.db2.gz VTBWKDUKUKLDPM-CMPLNLGQSA-N 1 2 239.319 0.516 20 30 BCEDLO C[C@@H](CC#N)N(C)CCC[NH+]1CCOCC1 ZINC000161858705 201162229 /nfs/dbraw/zinc/16/22/29/201162229.db2.gz USJUZARKEFASCX-LBPRGKRZSA-N 1 2 225.336 0.943 20 30 BCEDLO C[N@H+](CC(=O)N1CCC1)CC(C)(C)C#N ZINC000433304397 201179655 /nfs/dbraw/zinc/17/96/55/201179655.db2.gz NDIYEGVWAOTRCI-UHFFFAOYSA-N 1 2 209.293 0.700 20 30 BCEDLO C[N@@H+](CC(=O)N1CCC1)CC(C)(C)C#N ZINC000433304397 201179658 /nfs/dbraw/zinc/17/96/58/201179658.db2.gz NDIYEGVWAOTRCI-UHFFFAOYSA-N 1 2 209.293 0.700 20 30 BCEDLO C[C@H]1C[N@H+](CCCC#N)CC[S@@](=O)C1 ZINC000433266691 201173673 /nfs/dbraw/zinc/17/36/73/201173673.db2.gz WHMHLARIHWWNSL-IINYFYTJSA-N 1 2 214.334 0.991 20 30 BCEDLO C[C@H]1C[N@@H+](CCCC#N)CC[S@@](=O)C1 ZINC000433266691 201173676 /nfs/dbraw/zinc/17/36/76/201173676.db2.gz WHMHLARIHWWNSL-IINYFYTJSA-N 1 2 214.334 0.991 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CCC[C@@H]([C@H](C)O)C1 ZINC000619719842 363922166 /nfs/dbraw/zinc/92/21/66/363922166.db2.gz HBWXFZYKRULLBQ-HBNTYKKESA-N 1 2 227.304 0.807 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CCC[C@@H]([C@H](C)O)C1 ZINC000619719842 363922167 /nfs/dbraw/zinc/92/21/67/363922167.db2.gz HBWXFZYKRULLBQ-HBNTYKKESA-N 1 2 227.304 0.807 20 30 BCEDLO O=C(NCCc1[nH]cc[nH+]1)[C@]1(O)CCSC1 ZINC000328958741 541329012 /nfs/dbraw/zinc/32/90/12/541329012.db2.gz JVFVMSDJHGROHB-JTQLQIEISA-N 1 2 241.316 0.777 20 30 BCEDLO CC#CC[NH2+]Cc1cn(C[C@@H](O)CC)nn1 ZINC000630620000 364358188 /nfs/dbraw/zinc/35/81/88/364358188.db2.gz YCAJDMPSTUBHHH-NSHDSACASA-N 1 2 222.292 0.162 20 30 BCEDLO CC#CC[NH2+]Cc1cn(C[C@H](O)CC)nn1 ZINC000630619937 364358504 /nfs/dbraw/zinc/35/85/04/364358504.db2.gz YCAJDMPSTUBHHH-LLVKDONJSA-N 1 2 222.292 0.162 20 30 BCEDLO CC#CC[NH2+][C@@H](C(N)=O)c1ccccc1 ZINC000135272824 364433400 /nfs/dbraw/zinc/43/34/00/364433400.db2.gz NUOKHMXSOGMOSW-LLVKDONJSA-N 1 2 202.257 0.826 20 30 BCEDLO CC#CC[NH2+][C@H](C(N)=O)c1ccc(F)cc1 ZINC000135261135 364433748 /nfs/dbraw/zinc/43/37/48/364433748.db2.gz RIEMWQKJZAHXGL-NSHDSACASA-N 1 2 220.247 0.965 20 30 BCEDLO CC[C@@H](CC#N)[NH2+]Cc1cc(=O)n2[nH]ccc2n1 ZINC000573336731 364803558 /nfs/dbraw/zinc/80/35/58/364803558.db2.gz ZOOVEOYSQFSCFY-VIFPVBQESA-N 1 2 245.286 0.804 20 30 BCEDLO N#Cc1nccnc1N1CCn2c[nH+]cc2C1 ZINC000573498543 364848639 /nfs/dbraw/zinc/84/86/39/364848639.db2.gz KVXAAOPTLJQWJJ-UHFFFAOYSA-N 1 2 226.243 0.565 20 30 BCEDLO C=C(C)CCn1cc(C[C@H]([NH3+])C(=O)OC)nn1 ZINC000603228030 541385882 /nfs/dbraw/zinc/38/58/82/541385882.db2.gz ZBOTVCHZYHBVJY-JTQLQIEISA-N 1 2 238.291 0.287 20 30 BCEDLO CCOCCCC(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000574379983 365047295 /nfs/dbraw/zinc/04/72/95/365047295.db2.gz LHSHGIJTLGXRBP-GFCCVEGCSA-N 1 2 241.335 0.763 20 30 BCEDLO N#CCC[NH2+][C@H]1C[C@H]2CCCCN2C1=O ZINC000574804232 365144139 /nfs/dbraw/zinc/14/41/39/365144139.db2.gz UTUKGCFGSHWAKJ-ZJUUUORDSA-N 1 2 207.277 0.643 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)COC(F)F ZINC000575992290 365438822 /nfs/dbraw/zinc/43/88/22/365438822.db2.gz XKVJNCYLVMXAAH-VIFPVBQESA-N 1 2 235.234 0.186 20 30 BCEDLO COC(=O)CN(CC#N)CCCn1cc[nH+]c1 ZINC000183184418 366992209 /nfs/dbraw/zinc/99/22/09/366992209.db2.gz ACDCJIOECDIIKW-UHFFFAOYSA-N 1 2 236.275 0.272 20 30 BCEDLO C=C[C@](C)(O)CC(=O)N1CC(n2cc[nH+]c2)C1 ZINC000579899052 367064231 /nfs/dbraw/zinc/06/42/31/367064231.db2.gz DKDKNUQQTDBNQA-LBPRGKRZSA-N 1 2 235.287 0.594 20 30 BCEDLO C[NH+]1CCN(C(=O)c2cnccc2C#N)CC1 ZINC000258867245 370857036 /nfs/dbraw/zinc/85/70/36/370857036.db2.gz CPZIPNBEELYNIO-UHFFFAOYSA-N 1 2 230.271 0.341 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)[C@]1(C)CCCO1 ZINC000580894464 367199946 /nfs/dbraw/zinc/19/99/46/367199946.db2.gz DBKLEKZJOHGYED-RYUDHWBXSA-N 1 2 239.319 0.516 20 30 BCEDLO CCNC(=O)C[N@H+](C)Cc1ccnc(C#N)c1 ZINC000068766195 370844303 /nfs/dbraw/zinc/84/43/03/370844303.db2.gz PLKMDJUQXOZOQC-UHFFFAOYSA-N 1 2 232.287 0.521 20 30 BCEDLO CCNC(=O)C[N@@H+](C)Cc1ccnc(C#N)c1 ZINC000068766195 370844305 /nfs/dbraw/zinc/84/43/05/370844305.db2.gz PLKMDJUQXOZOQC-UHFFFAOYSA-N 1 2 232.287 0.521 20 30 BCEDLO C[C@@H](Cc1c[nH+]c[nH]1)C(=O)N(C)CC#N ZINC000581139492 367275063 /nfs/dbraw/zinc/27/50/63/367275063.db2.gz CVGILPNZYBGAQN-QMMMGPOBSA-N 1 2 206.249 0.570 20 30 BCEDLO C[C@@H](Cc1c[nH]c[nH+]1)C(=O)N(C)CC#N ZINC000581139492 367275065 /nfs/dbraw/zinc/27/50/65/367275065.db2.gz CVGILPNZYBGAQN-QMMMGPOBSA-N 1 2 206.249 0.570 20 30 BCEDLO C#CC[NH+]1CCN(c2c(C#N)c(C)nn2C)CC1 ZINC000383644292 367646644 /nfs/dbraw/zinc/64/66/44/367646644.db2.gz OEKCGEXRABHIAV-UHFFFAOYSA-N 1 2 243.314 0.355 20 30 BCEDLO C[C@H](O)CN1CC[NH+]([C@@H](C)CCC#N)CC1 ZINC000581610422 367633125 /nfs/dbraw/zinc/63/31/25/367633125.db2.gz NDJZNKBQEICBOK-RYUDHWBXSA-N 1 2 225.336 0.677 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)c1cncs1 ZINC000566308652 326032421 /nfs/dbraw/zinc/03/24/21/326032421.db2.gz JUPKYCQDTUMEEI-JTQLQIEISA-N 1 2 238.316 0.717 20 30 BCEDLO N#C[C@]1(F)CCN(CCn2cc[nH+]c2)C1 ZINC000615647435 368188897 /nfs/dbraw/zinc/18/88/97/368188897.db2.gz XTWHZUKMQYHSLR-SNVBAGLBSA-N 1 2 208.240 0.821 20 30 BCEDLO N#C[C@@]1(F)CC[N@@H+](CC2(O)CCOCC2)C1 ZINC000615647123 368189040 /nfs/dbraw/zinc/18/90/40/368189040.db2.gz XTGFXMOPODIROC-JTQLQIEISA-N 1 2 228.267 0.465 20 30 BCEDLO N#C[C@@]1(F)CC[N@H+](CC2(O)CCOCC2)C1 ZINC000615647123 368189047 /nfs/dbraw/zinc/18/90/47/368189047.db2.gz XTGFXMOPODIROC-JTQLQIEISA-N 1 2 228.267 0.465 20 30 BCEDLO C#CC[NH+]1CCN(c2ncccc2[N+](=O)[O-])CC1 ZINC000026029020 368233460 /nfs/dbraw/zinc/23/34/60/368233460.db2.gz BOEOJAFHTZGWGP-UHFFFAOYSA-N 1 2 246.270 0.745 20 30 BCEDLO C=C[C@](C)(O)C(=O)N[C@H]1C[C@@H](C)n2cc[nH+]c21 ZINC000615962535 368797867 /nfs/dbraw/zinc/79/78/67/368797867.db2.gz DMIVZOJSMHZEQM-PTRXPTGYSA-N 1 2 235.287 0.942 20 30 BCEDLO Cc1cn2c([nH+]1)CN(c1cc(C#N)ncn1)CC2 ZINC000617965127 369051044 /nfs/dbraw/zinc/05/10/44/369051044.db2.gz DPEXJDRSVBRVLH-UHFFFAOYSA-N 1 2 240.270 0.873 20 30 BCEDLO CCNC(=O)C[N@H+](CC)Cc1ccc(C#N)cn1 ZINC000618903941 369236226 /nfs/dbraw/zinc/23/62/26/369236226.db2.gz SXPHDXPCVOEQLN-UHFFFAOYSA-N 1 2 246.314 0.911 20 30 BCEDLO CCNC(=O)C[N@@H+](CC)Cc1ccc(C#N)cn1 ZINC000618903941 369236230 /nfs/dbraw/zinc/23/62/30/369236230.db2.gz SXPHDXPCVOEQLN-UHFFFAOYSA-N 1 2 246.314 0.911 20 30 BCEDLO CC[C@H](C#N)C(=O)NCCc1c[nH+]cn1C ZINC000401752515 369371468 /nfs/dbraw/zinc/37/14/68/369371468.db2.gz OWAOBPQYESNCGR-SECBINFHSA-N 1 2 220.276 0.629 20 30 BCEDLO C[N@H+](CC(=O)NC1CC1)[C@@H]1CCC[C@H]1C#N ZINC000250430313 369526069 /nfs/dbraw/zinc/52/60/69/369526069.db2.gz QYBUWZQIQJAQBY-GXSJLCMTSA-N 1 2 221.304 0.889 20 30 BCEDLO C[N@@H+](CC(=O)NC1CC1)[C@@H]1CCC[C@H]1C#N ZINC000250430313 369526070 /nfs/dbraw/zinc/52/60/70/369526070.db2.gz QYBUWZQIQJAQBY-GXSJLCMTSA-N 1 2 221.304 0.889 20 30 BCEDLO CCOC(=O)C[C@@H](O)C[N@H+](C)C[C@H](C)C#N ZINC000250659837 369569355 /nfs/dbraw/zinc/56/93/55/369569355.db2.gz DTWCNUQPZDONGP-NXEZZACHSA-N 1 2 228.292 0.392 20 30 BCEDLO CCOC(=O)C[C@@H](O)C[N@@H+](C)C[C@H](C)C#N ZINC000250659837 369569356 /nfs/dbraw/zinc/56/93/56/369569356.db2.gz DTWCNUQPZDONGP-NXEZZACHSA-N 1 2 228.292 0.392 20 30 BCEDLO Cc1cc(NCC2N=NC(=O)N2C)c(C#N)c[nH+]1 ZINC000601191037 369605299 /nfs/dbraw/zinc/60/52/99/369605299.db2.gz FMLZBYZROMDXFN-UHFFFAOYSA-N 1 2 244.258 0.130 20 30 BCEDLO CC[N@H+](Cc1cccc(C#N)n1)[C@@H]1CCNC1=O ZINC000602656282 369834810 /nfs/dbraw/zinc/83/48/10/369834810.db2.gz NXIXSZRADGZYLJ-GFCCVEGCSA-N 1 2 244.298 0.664 20 30 BCEDLO CC[N@@H+](Cc1cccc(C#N)n1)[C@@H]1CCNC1=O ZINC000602656282 369834814 /nfs/dbraw/zinc/83/48/14/369834814.db2.gz NXIXSZRADGZYLJ-GFCCVEGCSA-N 1 2 244.298 0.664 20 30 BCEDLO N#Cc1cnccc1C[N@H+]1C[C@@H]2C[C@]2(O)C1 ZINC000603092703 369883159 /nfs/dbraw/zinc/88/31/59/369883159.db2.gz YWNJXNSYKCEFHG-RYUDHWBXSA-N 1 2 215.256 0.520 20 30 BCEDLO N#Cc1cnccc1C[N@@H+]1C[C@@H]2C[C@]2(O)C1 ZINC000603092703 369883162 /nfs/dbraw/zinc/88/31/62/369883162.db2.gz YWNJXNSYKCEFHG-RYUDHWBXSA-N 1 2 215.256 0.520 20 30 BCEDLO C=C[C@](C)(O)CC(=O)N[C@H](C)c1[nH+]ccn1C ZINC000620605457 369952595 /nfs/dbraw/zinc/95/25/95/369952595.db2.gz DNMQYUDRFOBGNG-SKDRFNHKSA-N 1 2 237.303 0.924 20 30 BCEDLO CN(C)C(=O)C[N@H+](C)[C@@H]1CCC[C@H]1C#N ZINC000252433299 370033158 /nfs/dbraw/zinc/03/31/58/370033158.db2.gz BWEUTVNDYFTQKC-VHSXEESVSA-N 1 2 209.293 0.699 20 30 BCEDLO CN(C)C(=O)C[N@@H+](C)[C@@H]1CCC[C@H]1C#N ZINC000252433299 370033166 /nfs/dbraw/zinc/03/31/66/370033166.db2.gz BWEUTVNDYFTQKC-VHSXEESVSA-N 1 2 209.293 0.699 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+](C)C[C@H](C)OC ZINC000388733230 370052169 /nfs/dbraw/zinc/05/21/69/370052169.db2.gz RYVJYYBKSXGRTE-IUCAKERBSA-N 1 2 201.266 0.681 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+](C)C[C@H](C)OC ZINC000388733230 370052172 /nfs/dbraw/zinc/05/21/72/370052172.db2.gz RYVJYYBKSXGRTE-IUCAKERBSA-N 1 2 201.266 0.681 20 30 BCEDLO CC[N@H+](CC#N)C[C@H]1CNc2ccnn2C1 ZINC000390490807 371207601 /nfs/dbraw/zinc/20/76/01/371207601.db2.gz QLLAISXRXTXDIF-SNVBAGLBSA-N 1 2 219.292 0.770 20 30 BCEDLO CC[N@@H+](CC#N)C[C@H]1CNc2ccnn2C1 ZINC000390490807 371207604 /nfs/dbraw/zinc/20/76/04/371207604.db2.gz QLLAISXRXTXDIF-SNVBAGLBSA-N 1 2 219.292 0.770 20 30 BCEDLO COCC[N@H+](CCC#N)CC[C@H](C)O ZINC000133781328 372110100 /nfs/dbraw/zinc/11/01/00/372110100.db2.gz ZVMJXUUUKGUYQC-JTQLQIEISA-N 1 2 200.282 0.619 20 30 BCEDLO COCC[N@@H+](CCC#N)CC[C@H](C)O ZINC000133781328 372110102 /nfs/dbraw/zinc/11/01/02/372110102.db2.gz ZVMJXUUUKGUYQC-JTQLQIEISA-N 1 2 200.282 0.619 20 30 BCEDLO C=C1CC(C)(C(=O)NC[C@H]2C[NH+]3CCN2CC3)C1 ZINC000632023911 372729226 /nfs/dbraw/zinc/72/92/26/372729226.db2.gz XWBFFGRFJLDMNM-LBPRGKRZSA-N 1 2 249.358 0.459 20 30 BCEDLO C=C1CC(C)(C(=O)NC[C@@H]2C[NH+]3CCN2CC3)C1 ZINC000632023910 372729615 /nfs/dbraw/zinc/72/96/15/372729615.db2.gz XWBFFGRFJLDMNM-GFCCVEGCSA-N 1 2 249.358 0.459 20 30 BCEDLO CC#CCCCC(=O)NCC[NH+]1CCOCC1 ZINC000184938475 134371591 /nfs/dbraw/zinc/37/15/91/134371591.db2.gz VKVSCMOOOFAOHQ-UHFFFAOYSA-N 1 2 238.331 0.628 20 30 BCEDLO C#CCCCC(=O)NCC[NH+]1CCOCC1 ZINC000112937021 533014807 /nfs/dbraw/zinc/01/48/07/533014807.db2.gz LAFDZQSWFCHMET-UHFFFAOYSA-N 1 2 224.304 0.238 20 30 BCEDLO C=C[C@@H](CO)Nc1cc(NC[C@H](C)O)[nH+]cn1 ZINC000298848186 384024036 /nfs/dbraw/zinc/02/40/36/384024036.db2.gz IWKPVRYJDVVLNJ-IUCAKERBSA-N 1 2 238.291 0.228 20 30 BCEDLO C=C[C@@H](CO)Nc1cc(NC[C@H](C)O)nc[nH+]1 ZINC000298848186 384024044 /nfs/dbraw/zinc/02/40/44/384024044.db2.gz IWKPVRYJDVVLNJ-IUCAKERBSA-N 1 2 238.291 0.228 20 30 BCEDLO C=C(Cl)C[N@H+]1CC[C@H](NS(C)(=O)=O)C1 ZINC000116994673 384132096 /nfs/dbraw/zinc/13/20/96/384132096.db2.gz ZDUPYDUJLBAWHC-QMMMGPOBSA-N 1 2 238.740 0.362 20 30 BCEDLO C=C(Cl)C[N@@H+]1CC[C@H](NS(C)(=O)=O)C1 ZINC000116994673 384132102 /nfs/dbraw/zinc/13/21/02/384132102.db2.gz ZDUPYDUJLBAWHC-QMMMGPOBSA-N 1 2 238.740 0.362 20 30 BCEDLO N#CCCN1CCN(Cc2[nH]cc[nH+]2)CC1 ZINC000330363720 384149610 /nfs/dbraw/zinc/14/96/10/384149610.db2.gz QEKABOLKNZMAIX-UHFFFAOYSA-N 1 2 219.292 0.441 20 30 BCEDLO N#CC1(C[N@H+]2CCC[C@@H]2CS(N)(=O)=O)CC1 ZINC000408110187 134394810 /nfs/dbraw/zinc/39/48/10/134394810.db2.gz LZGAQPIIAOKQFZ-SECBINFHSA-N 1 2 243.332 0.043 20 30 BCEDLO N#CC1(C[N@@H+]2CCC[C@@H]2CS(N)(=O)=O)CC1 ZINC000408110187 134394813 /nfs/dbraw/zinc/39/48/13/134394813.db2.gz LZGAQPIIAOKQFZ-SECBINFHSA-N 1 2 243.332 0.043 20 30 BCEDLO C#CC[NH+](CC#C)[C@H](C)C(=O)N1CCCCC1 ZINC000299403562 384205750 /nfs/dbraw/zinc/20/57/50/384205750.db2.gz VDLBMHZRJGECLZ-CYBMUJFWSA-N 1 2 232.327 0.956 20 30 BCEDLO C#CC[NH+](CC#C)[C@H](C)C(=O)N[C@@H](C)CC ZINC000299411291 384206414 /nfs/dbraw/zinc/20/64/14/384206414.db2.gz VZXJBEQIAQJXPG-NWDGAFQWSA-N 1 2 220.316 0.858 20 30 BCEDLO C=CCCC(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000566044681 384276712 /nfs/dbraw/zinc/27/67/12/384276712.db2.gz HZLZCAPIOBEMRG-NSHDSACASA-N 1 2 209.293 0.913 20 30 BCEDLO C[C@@H](Cn1cc[nH+]c1)NC(=O)C(C)(C)C#N ZINC000044365289 384327936 /nfs/dbraw/zinc/32/79/36/384327936.db2.gz PJIXTYVZKLKXQV-VIFPVBQESA-N 1 2 220.276 0.938 20 30 BCEDLO C#CC[NH+]1CCN(c2cc(Cl)ncn2)CC1 ZINC000159575479 384437975 /nfs/dbraw/zinc/43/79/75/384437975.db2.gz MKJPTOKAHLDFBY-UHFFFAOYSA-N 1 2 236.706 0.885 20 30 BCEDLO CC#CC[N@H+]1CCC[C@H](O)[C@H]1C(=O)OC ZINC000249330953 384498083 /nfs/dbraw/zinc/49/80/83/384498083.db2.gz HNVHWIHDZWWHSP-UWVGGRQHSA-N 1 2 211.261 0.008 20 30 BCEDLO CC#CC[N@@H+]1CCC[C@H](O)[C@H]1C(=O)OC ZINC000249330953 384498086 /nfs/dbraw/zinc/49/80/86/384498086.db2.gz HNVHWIHDZWWHSP-UWVGGRQHSA-N 1 2 211.261 0.008 20 30 BCEDLO N#CCCS(=O)(=O)N1CC[NH+](C2CC2)CC1 ZINC000408190721 384531539 /nfs/dbraw/zinc/53/15/39/384531539.db2.gz CTHDFFLCCUAZGQ-UHFFFAOYSA-N 1 2 243.332 0.010 20 30 BCEDLO C#CCN(CC#N)C(=O)[C@@H]1CCn2c[nH+]cc2C1 ZINC000490961983 384563513 /nfs/dbraw/zinc/56/35/13/384563513.db2.gz LBOWBFABWBOWEK-LLVKDONJSA-N 1 2 242.282 0.431 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+]1CCO[C@@](C)(CC)C1 ZINC000135617002 384574733 /nfs/dbraw/zinc/57/47/33/384574733.db2.gz LBCWVMDJEPBAJP-AAEUAGOBSA-N 1 2 238.331 0.625 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+]1CCO[C@@](C)(CC)C1 ZINC000135617002 384574745 /nfs/dbraw/zinc/57/47/45/384574745.db2.gz LBCWVMDJEPBAJP-AAEUAGOBSA-N 1 2 238.331 0.625 20 30 BCEDLO C[N@H+](CCOCCO)Cc1nc(C#N)cs1 ZINC000356310930 384663860 /nfs/dbraw/zinc/66/38/60/384663860.db2.gz AXTOLSCAERBVRX-UHFFFAOYSA-N 1 2 241.316 0.455 20 30 BCEDLO C[N@@H+](CCOCCO)Cc1nc(C#N)cs1 ZINC000356310930 384663866 /nfs/dbraw/zinc/66/38/66/384663866.db2.gz AXTOLSCAERBVRX-UHFFFAOYSA-N 1 2 241.316 0.455 20 30 BCEDLO N#Cc1cnc(NCC[NH+]2CCOCC2)cn1 ZINC000071177762 384665342 /nfs/dbraw/zinc/66/53/42/384665342.db2.gz WWUDHVLCRYKKAY-UHFFFAOYSA-N 1 2 233.275 0.092 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@@H+]1CCO[C@@H](C2CC2)C1 ZINC000362560251 384684079 /nfs/dbraw/zinc/68/40/79/384684079.db2.gz NBPNJOBBKJAUKC-ZYHUDNBSSA-N 1 2 238.331 0.788 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@H+]1CCO[C@@H](C2CC2)C1 ZINC000362560251 384684086 /nfs/dbraw/zinc/68/40/86/384684086.db2.gz NBPNJOBBKJAUKC-ZYHUDNBSSA-N 1 2 238.331 0.788 20 30 BCEDLO N#CCC[NH+]1CCC(N2CCCC2=O)CC1 ZINC000104730381 384712868 /nfs/dbraw/zinc/71/28/68/384712868.db2.gz ATOIJEFLCNKWJD-UHFFFAOYSA-N 1 2 221.304 0.987 20 30 BCEDLO CC#CC[N@@H+]1CCOC[C@@H]1[C@@H]1CCCO1 ZINC000367587528 384772201 /nfs/dbraw/zinc/77/22/01/384772201.db2.gz SKOMDUNEKFISOU-NEPJUHHUSA-N 1 2 209.289 0.890 20 30 BCEDLO CC#CC[N@H+]1CCOC[C@@H]1[C@@H]1CCCO1 ZINC000367587528 384772204 /nfs/dbraw/zinc/77/22/04/384772204.db2.gz SKOMDUNEKFISOU-NEPJUHHUSA-N 1 2 209.289 0.890 20 30 BCEDLO C=CCCCS(=O)(=O)NCc1c[nH+]cn1C ZINC000292341665 384781518 /nfs/dbraw/zinc/78/15/18/384781518.db2.gz PBQOHNHYYUFUJH-UHFFFAOYSA-N 1 2 243.332 0.806 20 30 BCEDLO CC[N@H+](CC(N)=O)Cc1ccc(C#N)s1 ZINC000188070839 384809607 /nfs/dbraw/zinc/80/96/07/384809607.db2.gz PNANPCMHPIPTDM-UHFFFAOYSA-N 1 2 223.301 0.927 20 30 BCEDLO CC[N@@H+](CC(N)=O)Cc1ccc(C#N)s1 ZINC000188070839 384809615 /nfs/dbraw/zinc/80/96/15/384809615.db2.gz PNANPCMHPIPTDM-UHFFFAOYSA-N 1 2 223.301 0.927 20 30 BCEDLO C=CC[C@H](CO)CNC(=O)[C@@H]1C[C@H]1c1c[nH+]c[nH]1 ZINC000635765888 384907148 /nfs/dbraw/zinc/90/71/48/384907148.db2.gz IWJLXJGMYMDZDP-HBNTYKKESA-N 1 2 249.314 0.814 20 30 BCEDLO C=CC[C@H](CO)CNC(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1 ZINC000635765888 384907155 /nfs/dbraw/zinc/90/71/55/384907155.db2.gz IWJLXJGMYMDZDP-HBNTYKKESA-N 1 2 249.314 0.814 20 30 BCEDLO C#CC[NH+]1CCN(c2cccc(C#N)n2)CC1 ZINC000301851953 384936598 /nfs/dbraw/zinc/93/65/98/384936598.db2.gz PTAPKOCIZNNCGL-UHFFFAOYSA-N 1 2 226.283 0.708 20 30 BCEDLO N#C[C@@H]1CSCCN1C(=O)Cn1cc[nH+]c1 ZINC000557571366 385018792 /nfs/dbraw/zinc/01/87/92/385018792.db2.gz HGWSAXQJXSDIAD-SECBINFHSA-N 1 2 236.300 0.351 20 30 BCEDLO C=C(Br)C[N@H+]1C[C@H](O)C[C@H]1CO ZINC000245715583 385051072 /nfs/dbraw/zinc/05/10/72/385051072.db2.gz QDYZCUINNUBCPK-JGVFFNPUSA-N 1 2 236.109 0.323 20 30 BCEDLO C=C(Br)C[N@@H+]1C[C@H](O)C[C@H]1CO ZINC000245715583 385051077 /nfs/dbraw/zinc/05/10/77/385051077.db2.gz QDYZCUINNUBCPK-JGVFFNPUSA-N 1 2 236.109 0.323 20 30 BCEDLO Cc1cc(C#N)cnc1C(=O)NCc1[nH]cc[nH+]1 ZINC000559742553 385034466 /nfs/dbraw/zinc/03/44/66/385034466.db2.gz COCNEPUNYHLMOI-UHFFFAOYSA-N 1 2 241.254 0.915 20 30 BCEDLO CC#CC[NH+]1CCN(c2ncccn2)CC1 ZINC000157342239 385141105 /nfs/dbraw/zinc/14/11/05/385141105.db2.gz JMEUYPGYOPMXJU-UHFFFAOYSA-N 1 2 216.288 0.622 20 30 BCEDLO C[C@@H](CNc1nccnc1C#N)[NH+]1CCOCC1 ZINC000263922697 385176278 /nfs/dbraw/zinc/17/62/78/385176278.db2.gz UYYCOUKMHVMFSW-JTQLQIEISA-N 1 2 247.302 0.481 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)N[C@@H](C(C)=O)C(C)C ZINC000491339711 385371350 /nfs/dbraw/zinc/37/13/50/385371350.db2.gz RYUJUVZTGROPGV-GFCCVEGCSA-N 1 2 224.304 0.281 20 30 BCEDLO C#CC[N@H+](C)CC(=O)N[C@@H](C(C)=O)C(C)C ZINC000491339711 385371351 /nfs/dbraw/zinc/37/13/51/385371351.db2.gz RYUJUVZTGROPGV-GFCCVEGCSA-N 1 2 224.304 0.281 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)Nc1c(C)nn(C)c1C ZINC000491361276 385395833 /nfs/dbraw/zinc/39/58/33/385395833.db2.gz KGDOELZWPNOERS-UHFFFAOYSA-N 1 2 234.303 0.540 20 30 BCEDLO C#CC[N@H+](C)CC(=O)Nc1c(C)nn(C)c1C ZINC000491361276 385395836 /nfs/dbraw/zinc/39/58/36/385395836.db2.gz KGDOELZWPNOERS-UHFFFAOYSA-N 1 2 234.303 0.540 20 30 BCEDLO C[C@@H](CC#N)N(C)C(=O)[C@H](C)[NH+]1CCOCC1 ZINC000408061300 385430900 /nfs/dbraw/zinc/43/09/00/385430900.db2.gz JIHLJUMIMBBXDY-QWRGUYRKSA-N 1 2 239.319 0.468 20 30 BCEDLO C=CCNC(=O)[C@H](C)N1CCn2c[nH+]cc2C1 ZINC000647939352 385601711 /nfs/dbraw/zinc/60/17/11/385601711.db2.gz LCLVMUKDEVNHPZ-JTQLQIEISA-N 1 2 234.303 0.389 20 30 BCEDLO Cc1nc(N(C)C)nc(NCCCC#N)[nH+]1 ZINC000309489266 385618194 /nfs/dbraw/zinc/61/81/94/385618194.db2.gz WMXNWHKIOQSRCY-UHFFFAOYSA-N 1 2 220.280 0.962 20 30 BCEDLO Cc1nc(NCCCC#N)nc(N(C)C)[nH+]1 ZINC000309489266 385618198 /nfs/dbraw/zinc/61/81/98/385618198.db2.gz WMXNWHKIOQSRCY-UHFFFAOYSA-N 1 2 220.280 0.962 20 30 BCEDLO C#C[C@@H](CC)NC(=O)C=Cc1c[nH]c[nH+]1 ZINC000491734366 385730368 /nfs/dbraw/zinc/73/03/68/385730368.db2.gz BMQZKBWHSIRVGH-UDIARPCQSA-N 1 2 203.245 0.951 20 30 BCEDLO COC(=O)[C@]1([NH2+]CCCCC#N)CCOC1 ZINC000309625222 385753975 /nfs/dbraw/zinc/75/39/75/385753975.db2.gz GFMQEONJJKYXFP-NSHDSACASA-N 1 2 226.276 0.602 20 30 BCEDLO C#CC[NH+]1CCN([C@H](C)c2nc(CC)no2)CC1 ZINC000105865110 533157410 /nfs/dbraw/zinc/15/74/10/533157410.db2.gz GYLCYCGNHJQHKR-LLVKDONJSA-N 1 2 248.330 0.944 20 30 BCEDLO C#CC[N@H+]1CCOC[C@H]1[C@H]1CCCC1=O ZINC000375231002 533158820 /nfs/dbraw/zinc/15/88/20/533158820.db2.gz XGADNHYLISIHNV-MNOVXSKESA-N 1 2 207.273 0.690 20 30 BCEDLO C#CC[N@@H+]1CCOC[C@H]1[C@H]1CCCC1=O ZINC000375231002 533158824 /nfs/dbraw/zinc/15/88/24/533158824.db2.gz XGADNHYLISIHNV-MNOVXSKESA-N 1 2 207.273 0.690 20 30 BCEDLO CC#CC[NH+]1CCN(c2cncc(OC)n2)CC1 ZINC000365555129 386157435 /nfs/dbraw/zinc/15/74/35/386157435.db2.gz VPXFCVTVOFMBLU-UHFFFAOYSA-N 1 2 246.314 0.631 20 30 BCEDLO N#CCC[N@@H+]1CCC[C@@H](n2ccnn2)C1 ZINC000425503370 386186439 /nfs/dbraw/zinc/18/64/39/386186439.db2.gz SBVCULTZUPDBTF-SNVBAGLBSA-N 1 2 205.265 0.829 20 30 BCEDLO N#CCC[N@H+]1CCC[C@@H](n2ccnn2)C1 ZINC000425503370 386186441 /nfs/dbraw/zinc/18/64/41/386186441.db2.gz SBVCULTZUPDBTF-SNVBAGLBSA-N 1 2 205.265 0.829 20 30 BCEDLO C[C@H](C#N)C(=O)N[C@H](C)[C@@H](C)[NH+]1CCOCC1 ZINC000347131938 386239122 /nfs/dbraw/zinc/23/91/22/386239122.db2.gz JHHGAHZFAJQAIU-GMTAPVOTSA-N 1 2 239.319 0.371 20 30 BCEDLO C[C@@H](C#N)S(=O)(=O)N1CC[N@H+](C)[C@H](C)[C@@H]1C ZINC000416448477 386320795 /nfs/dbraw/zinc/32/07/95/386320795.db2.gz GQMHWTHAGMRXRM-AEJSXWLSSA-N 1 2 245.348 0.253 20 30 BCEDLO C[C@@H](C#N)S(=O)(=O)N1CC[N@@H+](C)[C@H](C)[C@@H]1C ZINC000416448477 386320797 /nfs/dbraw/zinc/32/07/97/386320797.db2.gz GQMHWTHAGMRXRM-AEJSXWLSSA-N 1 2 245.348 0.253 20 30 BCEDLO CC#CC[C@H](CO)Nc1cc(C)[nH+]cn1 ZINC000645404316 386471524 /nfs/dbraw/zinc/47/15/24/386471524.db2.gz DZKQZOXIEIUZJT-SNVBAGLBSA-N 1 2 205.261 0.971 20 30 BCEDLO C#CC[N@@H+](CC(=O)NC)Cc1ccccc1 ZINC000285641723 386487573 /nfs/dbraw/zinc/48/75/73/386487573.db2.gz LIPGEUMSHZMIDJ-UHFFFAOYSA-N 1 2 216.284 0.868 20 30 BCEDLO C#CC[N@H+](CC(=O)NC)Cc1ccccc1 ZINC000285641723 386487579 /nfs/dbraw/zinc/48/75/79/386487579.db2.gz LIPGEUMSHZMIDJ-UHFFFAOYSA-N 1 2 216.284 0.868 20 30 BCEDLO N#CC1(CNC(=O)NCCCn2cc[nH+]c2)CC1 ZINC000519616477 386508457 /nfs/dbraw/zinc/50/84/57/386508457.db2.gz DMJUZNAVIBYAHN-UHFFFAOYSA-N 1 2 247.302 0.876 20 30 BCEDLO CC#CC[N@H+](C)CC(=O)NC(=O)NCC(C)C ZINC000339759340 386593317 /nfs/dbraw/zinc/59/33/17/386593317.db2.gz ZZAWBEITIHDHMW-UHFFFAOYSA-N 1 2 239.319 0.423 20 30 BCEDLO CC#CC[N@@H+](C)CC(=O)NC(=O)NCC(C)C ZINC000339759340 386593323 /nfs/dbraw/zinc/59/33/23/386593323.db2.gz ZZAWBEITIHDHMW-UHFFFAOYSA-N 1 2 239.319 0.423 20 30 BCEDLO C#CC[NH+]1CCN([C@@H](CC)C(=O)OC)CC1 ZINC000179271357 386631015 /nfs/dbraw/zinc/63/10/15/386631015.db2.gz XQJSTZMYWVSMMU-NSHDSACASA-N 1 2 224.304 0.189 20 30 BCEDLO CC(=O)N1CC(C(=O)NCc2[nH]cc[nH+]2)C1 ZINC000328667618 386607747 /nfs/dbraw/zinc/60/77/47/386607747.db2.gz KWTYPRYRUOHDTG-UHFFFAOYSA-N 1 2 222.248 0.345 20 30 BCEDLO C[C@H]1COCC[N@@H+]1CCNC(=O)[C@H]1CCCO1 ZINC000328746565 386615342 /nfs/dbraw/zinc/61/53/42/386615342.db2.gz AOKCTRYRIJXZGT-WDEREUQCSA-N 1 2 242.319 0.843 20 30 BCEDLO C[C@H]1COCC[N@H+]1CCNC(=O)[C@H]1CCCO1 ZINC000328746565 386615347 /nfs/dbraw/zinc/61/53/47/386615347.db2.gz AOKCTRYRIJXZGT-WDEREUQCSA-N 1 2 242.319 0.843 20 30 BCEDLO CC1(C)C[NH+](CC(=O)N2CC(C)(C#N)C2)C1 ZINC000520607882 386708075 /nfs/dbraw/zinc/70/80/75/386708075.db2.gz KNNKFDQSEZOZNE-UHFFFAOYSA-N 1 2 221.304 0.700 20 30 BCEDLO CC[C@H](C(=O)NCC#N)[N@@H+]1CCO[C@@H](CC)C1 ZINC000330443449 386739812 /nfs/dbraw/zinc/73/98/12/386739812.db2.gz FXMNRRZEYVSVLK-WDEREUQCSA-N 1 2 239.319 0.516 20 30 BCEDLO CC[C@H](C(=O)NCC#N)[N@H+]1CCO[C@@H](CC)C1 ZINC000330443449 386739817 /nfs/dbraw/zinc/73/98/17/386739817.db2.gz FXMNRRZEYVSVLK-WDEREUQCSA-N 1 2 239.319 0.516 20 30 BCEDLO CN(C)C(=O)NCCN(C)Cc1[nH+]ccn1C ZINC000330625043 386821004 /nfs/dbraw/zinc/82/10/04/386821004.db2.gz SJBCSVYQLKNJOR-UHFFFAOYSA-N 1 2 239.323 0.328 20 30 BCEDLO CN(C)C(=O)NCC[N@H+](C)Cc1nccn1C ZINC000330625043 386821010 /nfs/dbraw/zinc/82/10/10/386821010.db2.gz SJBCSVYQLKNJOR-UHFFFAOYSA-N 1 2 239.323 0.328 20 30 BCEDLO CN(C)C(=O)NCC[N@@H+](C)Cc1nccn1C ZINC000330625043 386821016 /nfs/dbraw/zinc/82/10/16/386821016.db2.gz SJBCSVYQLKNJOR-UHFFFAOYSA-N 1 2 239.323 0.328 20 30 BCEDLO CN(CC[NH+]1CCOCC1)c1ccc(C#N)nc1 ZINC000267403642 386809909 /nfs/dbraw/zinc/80/99/09/386809909.db2.gz PZOSCDDBZOYVFF-UHFFFAOYSA-N 1 2 246.314 0.722 20 30 BCEDLO N#CCNC(=O)C[N@@H+]1CCC[C@@H]1c1cccnc1 ZINC000330698868 386835341 /nfs/dbraw/zinc/83/53/41/386835341.db2.gz FFNUGVSARLOWHU-GFCCVEGCSA-N 1 2 244.298 0.858 20 30 BCEDLO N#CCNC(=O)C[N@H+]1CCC[C@@H]1c1cccnc1 ZINC000330698868 386835344 /nfs/dbraw/zinc/83/53/44/386835344.db2.gz FFNUGVSARLOWHU-GFCCVEGCSA-N 1 2 244.298 0.858 20 30 BCEDLO C#CC[C@H](C)NC(=O)N1CCc2c([nH+]cn2C)C1 ZINC000377907603 533209768 /nfs/dbraw/zinc/20/97/68/533209768.db2.gz HEXFNWASQOGWLC-JTQLQIEISA-N 1 2 246.314 0.900 20 30 BCEDLO Cc1cc(NCCn2cc[nH+]c2)c(C#N)cn1 ZINC000399655501 387077660 /nfs/dbraw/zinc/07/76/60/387077660.db2.gz OHAGCYLTSQKOSV-UHFFFAOYSA-N 1 2 227.271 0.992 20 30 BCEDLO C#CC[C@H](C)NC(=O)N[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000368205398 533211673 /nfs/dbraw/zinc/21/16/73/533211673.db2.gz OZYHZUKQRRZQGW-UWVGGRQHSA-N 1 2 246.314 0.978 20 30 BCEDLO C#CC[C@H](C)NC(=O)N[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000368205398 533211676 /nfs/dbraw/zinc/21/16/76/533211676.db2.gz OZYHZUKQRRZQGW-UWVGGRQHSA-N 1 2 246.314 0.978 20 30 BCEDLO N#C[C@H]1CC[C@@H](NC(=O)Cn2cc[nH+]c2)C1 ZINC000571995040 387216947 /nfs/dbraw/zinc/21/69/47/387216947.db2.gz HWMKIURNUARILF-VHSXEESVSA-N 1 2 218.260 0.692 20 30 BCEDLO C[C@H](C(=O)NC1CC1)[NH+]1CCC(F)(C#N)CC1 ZINC000352484079 387247456 /nfs/dbraw/zinc/24/74/56/387247456.db2.gz LEMTXRDVTXMRAI-SECBINFHSA-N 1 2 239.294 0.981 20 30 BCEDLO C=C(Cl)C[N@@H+]1CCCNC(=O)[C@@H]1C ZINC000189340920 387281253 /nfs/dbraw/zinc/28/12/53/387281253.db2.gz POUKUWXWUDDGRQ-QMMMGPOBSA-N 1 2 202.685 0.949 20 30 BCEDLO C=C(Cl)C[N@H+]1CCCNC(=O)[C@@H]1C ZINC000189340920 387281258 /nfs/dbraw/zinc/28/12/58/387281258.db2.gz POUKUWXWUDDGRQ-QMMMGPOBSA-N 1 2 202.685 0.949 20 30 BCEDLO Cn1cc(C[N@@H+]2CCCC[C@@H]2C(N)=O)cc1C#N ZINC000191180752 387352318 /nfs/dbraw/zinc/35/23/18/387352318.db2.gz YKLIEBKQCWKHPS-GFCCVEGCSA-N 1 2 246.314 0.737 20 30 BCEDLO Cn1cc(C[N@H+]2CCCC[C@@H]2C(N)=O)cc1C#N ZINC000191180752 387352325 /nfs/dbraw/zinc/35/23/25/387352325.db2.gz YKLIEBKQCWKHPS-GFCCVEGCSA-N 1 2 246.314 0.737 20 30 BCEDLO CC#CC[NH+]1CCN([C@H](CC)C(=O)OC)CC1 ZINC000352662054 387425809 /nfs/dbraw/zinc/42/58/09/387425809.db2.gz WGCKRYDPWKEFSQ-GFCCVEGCSA-N 1 2 238.331 0.579 20 30 BCEDLO COC[C@@H]1C[N@H+](Cc2cc(C#N)n(C)c2)CCO1 ZINC000191381102 387386576 /nfs/dbraw/zinc/38/65/76/387386576.db2.gz IUTDPKPZYSAVBF-ZDUSSCGKSA-N 1 2 249.314 0.744 20 30 BCEDLO COC[C@@H]1C[N@@H+](Cc2cc(C#N)n(C)c2)CCO1 ZINC000191381102 387386580 /nfs/dbraw/zinc/38/65/80/387386580.db2.gz IUTDPKPZYSAVBF-ZDUSSCGKSA-N 1 2 249.314 0.744 20 30 BCEDLO C=CCn1nnnc1SCc1c[nH+]cn1C ZINC000267186331 387407928 /nfs/dbraw/zinc/40/79/28/387407928.db2.gz YUUABWRXWZWPID-UHFFFAOYSA-N 1 2 236.304 0.885 20 30 BCEDLO COc1ccc(C[NH+]2CCN(CC#N)CC2)cn1 ZINC000085793468 387502134 /nfs/dbraw/zinc/50/21/34/387502134.db2.gz LQAOBIMSLQFPKA-UHFFFAOYSA-N 1 2 246.314 0.731 20 30 BCEDLO N#C[C@H]1CC[C@@H](NC(=O)NCCn2cc[nH+]c2)C1 ZINC000424065479 387473578 /nfs/dbraw/zinc/47/35/78/387473578.db2.gz PYJRUMOHPZMMAW-WDEREUQCSA-N 1 2 247.302 0.875 20 30 BCEDLO C=CCNC(=O)CNc1cc(C)[nH+]cc1C#N ZINC000399532292 387553424 /nfs/dbraw/zinc/55/34/24/387553424.db2.gz VIOXSYMVKIGXJC-UHFFFAOYSA-N 1 2 230.271 0.398 20 30 BCEDLO C=C[C@](C)(O)CC(=O)NCCCn1cc[nH+]c1 ZINC000278795995 387563712 /nfs/dbraw/zinc/56/37/12/387563712.db2.gz YVSFWEBBCZVCKK-LBPRGKRZSA-N 1 2 237.303 0.717 20 30 BCEDLO N#CCC[N@H+]1CCC[C@@H](N2CCNC2=O)C1 ZINC000533032124 387919130 /nfs/dbraw/zinc/91/91/30/387919130.db2.gz INDIAVBYAGJHBN-SNVBAGLBSA-N 1 2 222.292 0.390 20 30 BCEDLO N#CCC[N@@H+]1CCC[C@@H](N2CCNC2=O)C1 ZINC000533032124 387919136 /nfs/dbraw/zinc/91/91/36/387919136.db2.gz INDIAVBYAGJHBN-SNVBAGLBSA-N 1 2 222.292 0.390 20 30 BCEDLO CS(=O)(=O)[C@@H]1CC[N@H+](CCCC#N)C1 ZINC000337402414 135016180 /nfs/dbraw/zinc/01/61/80/135016180.db2.gz LHEJCFXGMZKPJN-SECBINFHSA-N 1 2 216.306 0.409 20 30 BCEDLO CS(=O)(=O)[C@@H]1CC[N@@H+](CCCC#N)C1 ZINC000337402414 135016183 /nfs/dbraw/zinc/01/61/83/135016183.db2.gz LHEJCFXGMZKPJN-SECBINFHSA-N 1 2 216.306 0.409 20 30 BCEDLO C[C@@H](C[NH+]1CCOCC1)N(C)C(=O)CC#N ZINC000447659737 388086211 /nfs/dbraw/zinc/08/62/11/388086211.db2.gz PMNFYBLFTMSDIM-JTQLQIEISA-N 1 2 225.292 0.079 20 30 BCEDLO N#CCCCNC(=O)N[C@@H]1CCn2cc[nH+]c2C1 ZINC000488517528 388183987 /nfs/dbraw/zinc/18/39/87/388183987.db2.gz NFNPTANPFHXGAZ-SNVBAGLBSA-N 1 2 247.302 0.801 20 30 BCEDLO C#CC[N@H+]1CCN(CC)[C@H](c2ncc[nH]2)C1 ZINC000490714921 388249348 /nfs/dbraw/zinc/24/93/48/388249348.db2.gz SJGWAGWNNHTFKO-NSHDSACASA-N 1 2 218.304 0.722 20 30 BCEDLO C#CC[N@@H+]1CCN(CC)[C@H](c2ncc[nH]2)C1 ZINC000490714921 388249349 /nfs/dbraw/zinc/24/93/49/388249349.db2.gz SJGWAGWNNHTFKO-NSHDSACASA-N 1 2 218.304 0.722 20 30 BCEDLO C#CC[N@@H+](C)Cc1cnc(OC)nc1C ZINC000490800046 388254996 /nfs/dbraw/zinc/25/49/96/388254996.db2.gz MOAZUNPQPFGXFR-UHFFFAOYSA-N 1 2 205.261 0.859 20 30 BCEDLO C#CC[N@H+](C)Cc1cnc(OC)nc1C ZINC000490800046 388254999 /nfs/dbraw/zinc/25/49/99/388254999.db2.gz MOAZUNPQPFGXFR-UHFFFAOYSA-N 1 2 205.261 0.859 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+](C)Cc1ccoc1 ZINC000490840232 388256073 /nfs/dbraw/zinc/25/60/73/388256073.db2.gz MZKYLKAYWDVSRK-JTQLQIEISA-N 1 2 220.272 0.849 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+](C)Cc1ccoc1 ZINC000490840232 388256075 /nfs/dbraw/zinc/25/60/75/388256075.db2.gz MZKYLKAYWDVSRK-JTQLQIEISA-N 1 2 220.272 0.849 20 30 BCEDLO C=C(C)CNC(=O)NCC[N@H+]1CCOC[C@H]1C ZINC000488586350 388190035 /nfs/dbraw/zinc/19/00/35/388190035.db2.gz VPUQFMOXEGJJNL-LLVKDONJSA-N 1 2 241.335 0.582 20 30 BCEDLO C=C(C)CNC(=O)NCC[N@@H+]1CCOC[C@H]1C ZINC000488586350 388190036 /nfs/dbraw/zinc/19/00/36/388190036.db2.gz VPUQFMOXEGJJNL-LLVKDONJSA-N 1 2 241.335 0.582 20 30 BCEDLO CC#CC[C@H](CO)NC(=O)Nc1cc[nH+]c(C)c1 ZINC000646328499 388233602 /nfs/dbraw/zinc/23/36/02/388233602.db2.gz CPJWEGPQNJABKF-GFCCVEGCSA-N 1 2 247.298 0.708 20 30 BCEDLO C#CC[N@@H+]1CCO[C@H](Cn2nc(C)nc2C)C1 ZINC000490697058 388247898 /nfs/dbraw/zinc/24/78/98/388247898.db2.gz IPNVNTXSVQXOAI-LBPRGKRZSA-N 1 2 234.303 0.229 20 30 BCEDLO C#CC[N@H+]1CCO[C@H](Cn2nc(C)nc2C)C1 ZINC000490697058 388247900 /nfs/dbraw/zinc/24/79/00/388247900.db2.gz IPNVNTXSVQXOAI-LBPRGKRZSA-N 1 2 234.303 0.229 20 30 BCEDLO C#CC[NH+]1CCN(CN2CCC(C)(C)C2=O)CC1 ZINC000491264974 388281401 /nfs/dbraw/zinc/28/14/01/388281401.db2.gz IZXNIYTZHIUOEJ-UHFFFAOYSA-N 1 2 249.358 0.453 20 30 BCEDLO C#C[C@H]1COCCN1C(=O)C[C@H](C)n1cc[nH+]c1 ZINC000491385876 388290991 /nfs/dbraw/zinc/29/09/91/388290991.db2.gz SQHUQKKROIUSTB-RYUDHWBXSA-N 1 2 247.298 0.695 20 30 BCEDLO C#CCN(C(=O)Cn1cc[nH+]c1)C1CC1 ZINC000491396041 388291976 /nfs/dbraw/zinc/29/19/76/388291976.db2.gz WKBMZNBFZJCUSO-UHFFFAOYSA-N 1 2 203.245 0.507 20 30 BCEDLO C#CCN(CC#CC)C(=O)Cn1cc[nH+]c1 ZINC000491420946 388293221 /nfs/dbraw/zinc/29/32/21/388293221.db2.gz YYQNOQXVLFDTPO-UHFFFAOYSA-N 1 2 215.256 0.368 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)Cc1cc(=O)c(O)co1 ZINC000491475646 388297730 /nfs/dbraw/zinc/29/77/30/388297730.db2.gz YMLILLFNVLCDGR-MRVPVSSYSA-N 1 2 207.229 0.799 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)Cc1cc(=O)c(O)co1 ZINC000491475646 388297732 /nfs/dbraw/zinc/29/77/32/388297732.db2.gz YMLILLFNVLCDGR-MRVPVSSYSA-N 1 2 207.229 0.799 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CCc1ccnn1CC ZINC000491523280 388300660 /nfs/dbraw/zinc/30/06/60/388300660.db2.gz CTTOTYFFZAUPLP-LBPRGKRZSA-N 1 2 233.315 0.780 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CCc1ccnn1CC ZINC000491523280 388300662 /nfs/dbraw/zinc/30/06/62/388300662.db2.gz CTTOTYFFZAUPLP-LBPRGKRZSA-N 1 2 233.315 0.780 20 30 BCEDLO C#C[C@H](C)[N@H+](C)CN1C(=O)[C@@H]2CCC[C@@H]21 ZINC000491536780 388302118 /nfs/dbraw/zinc/30/21/18/388302118.db2.gz MJQUXFKPISEKSO-AXFHLTTASA-N 1 2 206.289 0.908 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)CN1C(=O)[C@@H]2CCC[C@@H]21 ZINC000491536780 388302119 /nfs/dbraw/zinc/30/21/19/388302119.db2.gz MJQUXFKPISEKSO-AXFHLTTASA-N 1 2 206.289 0.908 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)CN1CC(=O)N(CC)C1=O ZINC000491537987 388302500 /nfs/dbraw/zinc/30/25/00/388302500.db2.gz VSASOVCDDJGNRJ-SECBINFHSA-N 1 2 223.276 0.182 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)CN1CC(=O)N(CC)C1=O ZINC000491537987 388302501 /nfs/dbraw/zinc/30/25/01/388302501.db2.gz VSASOVCDDJGNRJ-SECBINFHSA-N 1 2 223.276 0.182 20 30 BCEDLO C#C[C@H](C)[N@H+](C)CN1CCN(CC=C)C1=O ZINC000491554916 388303697 /nfs/dbraw/zinc/30/36/97/388303697.db2.gz NICZIEMSHIKVLY-NSHDSACASA-N 1 2 221.304 0.821 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)CN1CCN(CC=C)C1=O ZINC000491554916 388303698 /nfs/dbraw/zinc/30/36/98/388303698.db2.gz NICZIEMSHIKVLY-NSHDSACASA-N 1 2 221.304 0.821 20 30 BCEDLO C#CCNC(=O)CC[N@H+](CC(F)F)C[C@@H](C)O ZINC000491619257 388305291 /nfs/dbraw/zinc/30/52/91/388305291.db2.gz FQRXBLSLNNCDQT-SECBINFHSA-N 1 2 248.273 0.074 20 30 BCEDLO C#CCNC(=O)CC[N@@H+](CC(F)F)C[C@@H](C)O ZINC000491619257 388305292 /nfs/dbraw/zinc/30/52/92/388305292.db2.gz FQRXBLSLNNCDQT-SECBINFHSA-N 1 2 248.273 0.074 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)CN1CC(=O)N(C(C)C)C1=O ZINC000491625056 388305920 /nfs/dbraw/zinc/30/59/20/388305920.db2.gz HOHCJINDHMKUSM-JTQLQIEISA-N 1 2 237.303 0.570 20 30 BCEDLO C#C[C@H](C)[N@H+](C)CN1CC(=O)N(C(C)C)C1=O ZINC000491625056 388305921 /nfs/dbraw/zinc/30/59/21/388305921.db2.gz HOHCJINDHMKUSM-JTQLQIEISA-N 1 2 237.303 0.570 20 30 BCEDLO C#CCN(CC#C)C(=O)C=Cc1c[nH]c[nH+]1 ZINC000491625993 388305952 /nfs/dbraw/zinc/30/59/52/388305952.db2.gz KUYKFNURCNFQDN-AATRIKPKSA-N 1 2 213.240 0.518 20 30 BCEDLO C#CC[N@H+]1CCCC[C@H]1CS(C)(=O)=O ZINC000491628068 388306245 /nfs/dbraw/zinc/30/62/45/388306245.db2.gz KLJFECSUJYPDNW-JTQLQIEISA-N 1 2 215.318 0.519 20 30 BCEDLO C#CC[N@@H+]1CCCC[C@H]1CS(C)(=O)=O ZINC000491628068 388306246 /nfs/dbraw/zinc/30/62/46/388306246.db2.gz KLJFECSUJYPDNW-JTQLQIEISA-N 1 2 215.318 0.519 20 30 BCEDLO C#CC[N@@H+](CCNS(=O)(=O)CC)C1CC1 ZINC000491663491 388309074 /nfs/dbraw/zinc/30/90/74/388309074.db2.gz SEGRUEIVOPBMIY-UHFFFAOYSA-N 1 2 230.333 0.023 20 30 BCEDLO C#CC[N@H+](CCNS(=O)(=O)CC)C1CC1 ZINC000491663491 388309075 /nfs/dbraw/zinc/30/90/75/388309075.db2.gz SEGRUEIVOPBMIY-UHFFFAOYSA-N 1 2 230.333 0.023 20 30 BCEDLO C#CC[NH+](CC#C)CCNC(=O)NC(C)C ZINC000491664393 388309503 /nfs/dbraw/zinc/30/95/03/388309503.db2.gz STKLZAJBEGKPPH-UHFFFAOYSA-N 1 2 221.304 0.262 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)NCc1c[nH+]cn1C ZINC000491665646 388309537 /nfs/dbraw/zinc/30/95/37/388309537.db2.gz PIKAHRIKWJEOPK-SECBINFHSA-N 1 2 220.276 0.583 20 30 BCEDLO C#C[C@@H](CC)NC(=O)NCc1c[nH+]cn1C ZINC000491676667 388310157 /nfs/dbraw/zinc/31/01/57/388310157.db2.gz ZDYGBKXZKSYRRH-VIFPVBQESA-N 1 2 220.276 0.631 20 30 BCEDLO C#C[C@@H](CC)NC(=O)NCCc1cn(C)c[nH+]1 ZINC000491692810 388311395 /nfs/dbraw/zinc/31/13/95/388311395.db2.gz JMABJERQNOIBCN-JTQLQIEISA-N 1 2 234.303 0.674 20 30 BCEDLO C#C[C@H]1COCCN1c1nc(C)[nH+]c(N(C)C)n1 ZINC000491727773 388315326 /nfs/dbraw/zinc/31/53/26/388315326.db2.gz CEWUMAXRGNSAOQ-JTQLQIEISA-N 1 2 247.302 0.084 20 30 BCEDLO C#C[C@H]1COCCN1c1nc(N(C)C)nc(C)[nH+]1 ZINC000491727773 388315327 /nfs/dbraw/zinc/31/53/27/388315327.db2.gz CEWUMAXRGNSAOQ-JTQLQIEISA-N 1 2 247.302 0.084 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)[C@H]1CCn2cc[nH+]c2C1 ZINC000491730928 388315632 /nfs/dbraw/zinc/31/56/32/388315632.db2.gz AAXMAHNOCMWWQU-MNOVXSKESA-N 1 2 231.299 0.926 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1C[C@H](O)COC(C)C ZINC000491749795 388317551 /nfs/dbraw/zinc/31/75/51/388317551.db2.gz VGHPWHVUDNTWEZ-RYUDHWBXSA-N 1 2 227.304 0.106 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1C[C@H](O)COC(C)C ZINC000491749795 388317552 /nfs/dbraw/zinc/31/75/52/388317552.db2.gz VGHPWHVUDNTWEZ-RYUDHWBXSA-N 1 2 227.304 0.106 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1C[C@@H](O)COC(C)C ZINC000491749792 388317568 /nfs/dbraw/zinc/31/75/68/388317568.db2.gz VGHPWHVUDNTWEZ-NWDGAFQWSA-N 1 2 227.304 0.106 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1C[C@@H](O)COC(C)C ZINC000491749792 388317569 /nfs/dbraw/zinc/31/75/69/388317569.db2.gz VGHPWHVUDNTWEZ-NWDGAFQWSA-N 1 2 227.304 0.106 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CCOCCC#N ZINC000491785025 388321031 /nfs/dbraw/zinc/32/10/31/388321031.db2.gz RUGOHHLHTWTJIH-NSHDSACASA-N 1 2 208.261 0.251 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CCOCCC#N ZINC000491785025 388321032 /nfs/dbraw/zinc/32/10/32/388321032.db2.gz RUGOHHLHTWTJIH-NSHDSACASA-N 1 2 208.261 0.251 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1C[C@H](O)CSC ZINC000491803805 388321428 /nfs/dbraw/zinc/32/14/28/388321428.db2.gz KITBJFKORWRCGV-UWVGGRQHSA-N 1 2 215.318 0.044 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1C[C@H](O)CSC ZINC000491803805 388321429 /nfs/dbraw/zinc/32/14/29/388321429.db2.gz KITBJFKORWRCGV-UWVGGRQHSA-N 1 2 215.318 0.044 20 30 BCEDLO C#CCN(C)C(=O)NCCCCn1cc[nH+]c1 ZINC000491803305 388321625 /nfs/dbraw/zinc/32/16/25/388321625.db2.gz IIDXEQYQIMYLRG-UHFFFAOYSA-N 1 2 234.303 0.938 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)CC(=O)Nc1cc(C)nn1C ZINC000491806056 388321963 /nfs/dbraw/zinc/32/19/63/388321963.db2.gz QBDSRVVOKLFERG-SNVBAGLBSA-N 1 2 234.303 0.621 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)CC(=O)Nc1cc(C)nn1C ZINC000491806056 388321964 /nfs/dbraw/zinc/32/19/64/388321964.db2.gz QBDSRVVOKLFERG-SNVBAGLBSA-N 1 2 234.303 0.621 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1C[C@H](O)CCC=C ZINC000491807451 388322244 /nfs/dbraw/zinc/32/22/44/388322244.db2.gz SSQBXSGQFJXDPZ-NWDGAFQWSA-N 1 2 209.289 0.648 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1C[C@H](O)CCC=C ZINC000491807451 388322245 /nfs/dbraw/zinc/32/22/45/388322245.db2.gz SSQBXSGQFJXDPZ-NWDGAFQWSA-N 1 2 209.289 0.648 20 30 BCEDLO C#CC[NH+]1CCN(CN2C[C@@H](C)[C@@H](C)C2=O)CC1 ZINC000491816470 388323596 /nfs/dbraw/zinc/32/35/96/388323596.db2.gz HMZBTZDCEWKACM-CHWSQXEVSA-N 1 2 249.358 0.309 20 30 BCEDLO C#CCN(CC)C(=O)C(C)(C)[NH+]1CCOCC1 ZINC000491143822 388272815 /nfs/dbraw/zinc/27/28/15/388272815.db2.gz GRMNYENOQLYZIJ-UHFFFAOYSA-N 1 2 238.331 0.579 20 30 BCEDLO C#CCN(CC)C(=O)C=Cc1c[nH]c[nH+]1 ZINC000491153582 388273154 /nfs/dbraw/zinc/27/31/54/388273154.db2.gz AZTWBKNRTVTBRV-WAYWQWQTSA-N 1 2 203.245 0.905 20 30 BCEDLO C#CC[N@@H+](C)C[C@H]1CCCS(=O)(=O)C1 ZINC000491167742 388273973 /nfs/dbraw/zinc/27/39/73/388273973.db2.gz ZCXPLFOUMDVYEB-SNVBAGLBSA-N 1 2 215.318 0.376 20 30 BCEDLO C#CC[N@H+](C)C[C@H]1CCCS(=O)(=O)C1 ZINC000491167742 388273975 /nfs/dbraw/zinc/27/39/75/388273975.db2.gz ZCXPLFOUMDVYEB-SNVBAGLBSA-N 1 2 215.318 0.376 20 30 BCEDLO C#CCNC(=O)[C@H](CC)[N@@H+]1CCO[C@@H](CC)C1 ZINC000491210668 388277817 /nfs/dbraw/zinc/27/78/17/388277817.db2.gz XHIQZCDWNLCFMZ-RYUDHWBXSA-N 1 2 238.331 0.625 20 30 BCEDLO C#CCNC(=O)[C@H](CC)[N@H+]1CCO[C@@H](CC)C1 ZINC000491210668 388277818 /nfs/dbraw/zinc/27/78/18/388277818.db2.gz XHIQZCDWNLCFMZ-RYUDHWBXSA-N 1 2 238.331 0.625 20 30 BCEDLO N#CCNC(=O)C[NH+]1CCC(C(F)(F)F)CC1 ZINC000174190847 388386697 /nfs/dbraw/zinc/38/66/97/388386697.db2.gz SRYXGSFDWQGAJV-UHFFFAOYSA-N 1 2 249.236 0.900 20 30 BCEDLO C#CCNC(=O)[C@H](C)[NH2+][C@H](C)c1ccon1 ZINC000309559922 388457412 /nfs/dbraw/zinc/45/74/12/388457412.db2.gz KTDJBEIQOMCVKX-BDAKNGLRSA-N 1 2 221.260 0.463 20 30 BCEDLO C=C[C@@H](O)C(=O)NCc1cn2c(cccc2C)[nH+]1 ZINC000646806966 388540806 /nfs/dbraw/zinc/54/08/06/388540806.db2.gz DIKYTDUMKBKTOD-LLVKDONJSA-N 1 2 245.282 0.806 20 30 BCEDLO N#C[C@@H]1CC[N@@H+](C[C@@H](O)CC2(O)CCC2)C1 ZINC000528561316 388547228 /nfs/dbraw/zinc/54/72/28/388547228.db2.gz QHDACGANFBTCPS-QWRGUYRKSA-N 1 2 224.304 0.498 20 30 BCEDLO N#C[C@@H]1CC[N@H+](C[C@@H](O)CC2(O)CCC2)C1 ZINC000528561316 388547229 /nfs/dbraw/zinc/54/72/29/388547229.db2.gz QHDACGANFBTCPS-QWRGUYRKSA-N 1 2 224.304 0.498 20 30 BCEDLO C=C[C@H](O)C(=O)N1CCC(n2cc[nH+]c2)CC1 ZINC000646785103 388502786 /nfs/dbraw/zinc/50/27/86/388502786.db2.gz UJZOJPPGNYCXPE-NSHDSACASA-N 1 2 235.287 0.594 20 30 BCEDLO Cn1c[nH+]cc1CC(=O)NC1(C#N)CCCC1 ZINC000548194557 388519812 /nfs/dbraw/zinc/51/98/12/388519812.db2.gz RMEUGZXGFJXGGX-UHFFFAOYSA-N 1 2 232.287 0.915 20 30 BCEDLO COC[C@H](C)CC(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000517033634 388534788 /nfs/dbraw/zinc/53/47/88/388534788.db2.gz KKFBKDWRBQKIEQ-ZYHUDNBSSA-N 1 2 241.335 0.619 20 30 BCEDLO C=C(C)C[C@H](C)C(=O)N1CC[NH+](CCO)CC1 ZINC000185997925 388596625 /nfs/dbraw/zinc/59/66/25/388596625.db2.gz TXWRGLASKTXXLM-LBPRGKRZSA-N 1 2 240.347 0.725 20 30 BCEDLO C=C(C)C[C@@H](C)C(=O)N1CC[NH+](CCO)CC1 ZINC000185997940 388596898 /nfs/dbraw/zinc/59/68/98/388596898.db2.gz TXWRGLASKTXXLM-GFCCVEGCSA-N 1 2 240.347 0.725 20 30 BCEDLO C[C@H](C#N)C[N@@H+](C)[C@@H](C)C(=O)NC1CC1 ZINC000042324540 135221384 /nfs/dbraw/zinc/22/13/84/135221384.db2.gz ZTEJLIQQVGCAEK-BDAKNGLRSA-N 1 2 209.293 0.745 20 30 BCEDLO N#CCC[N@@H+](CC(=O)NC1CC1)CC1CC1 ZINC000081061697 388566636 /nfs/dbraw/zinc/56/66/36/388566636.db2.gz QDIAARMGSKFLMB-UHFFFAOYSA-N 1 2 221.304 0.891 20 30 BCEDLO N#CCC[N@H+](CC(=O)NC1CC1)CC1CC1 ZINC000081061697 388566639 /nfs/dbraw/zinc/56/66/39/388566639.db2.gz QDIAARMGSKFLMB-UHFFFAOYSA-N 1 2 221.304 0.891 20 30 BCEDLO CCN(C)C(=O)C[NH2+]Cc1nc(C#N)cs1 ZINC000309900835 388665768 /nfs/dbraw/zinc/66/57/68/388665768.db2.gz HNRCTHLBJHVUPN-UHFFFAOYSA-N 1 2 238.316 0.583 20 30 BCEDLO C#CC[N@@H+](C)CCCS(=O)(=O)C(C)C ZINC000192220052 388677047 /nfs/dbraw/zinc/67/70/47/388677047.db2.gz MCZOJWSPGUBSJY-UHFFFAOYSA-N 1 2 217.334 0.765 20 30 BCEDLO C#CC[N@H+](C)CCCS(=O)(=O)C(C)C ZINC000192220052 388677048 /nfs/dbraw/zinc/67/70/48/388677048.db2.gz MCZOJWSPGUBSJY-UHFFFAOYSA-N 1 2 217.334 0.765 20 30 BCEDLO Cc1cc(C(=O)N[C@@](C)(C#N)C[NH+](C)C)nn1C ZINC000521632207 388620103 /nfs/dbraw/zinc/62/01/03/388620103.db2.gz PYMDMJNCGBAZDA-LBPRGKRZSA-N 1 2 249.318 0.302 20 30 BCEDLO Cc1cc(C(=O)N[C@](C)(C#N)C[NH+](C)C)nn1C ZINC000521632206 388620277 /nfs/dbraw/zinc/62/02/77/388620277.db2.gz PYMDMJNCGBAZDA-GFCCVEGCSA-N 1 2 249.318 0.302 20 30 BCEDLO CN(Cc1[nH]cc[nH+]1)C(=O)c1ccc(C#N)nc1 ZINC000360214159 388633680 /nfs/dbraw/zinc/63/36/80/388633680.db2.gz UMAWXBKWYGMGKU-UHFFFAOYSA-N 1 2 241.254 0.949 20 30 BCEDLO Cc1cc(NC[C@@H](O)[C@H]2CCCO2)c(C#N)c[nH+]1 ZINC000528135990 388704293 /nfs/dbraw/zinc/70/42/93/388704293.db2.gz MAMZYEUNBXQPPZ-CHWSQXEVSA-N 1 2 247.298 0.635 20 30 BCEDLO COC(=O)C1(C)C[NH+](Cc2cc(C#N)n(C)c2)C1 ZINC000425371287 388704380 /nfs/dbraw/zinc/70/43/80/388704380.db2.gz GLHZFEJERCTSGC-UHFFFAOYSA-N 1 2 247.298 0.892 20 30 BCEDLO N#Cc1ccc(C(=O)Nc2cc[nH+]cc2O)nc1 ZINC000530644168 388715122 /nfs/dbraw/zinc/71/51/22/388715122.db2.gz CFTONARUHWCZGA-UHFFFAOYSA-N 1 2 240.222 0.728 20 30 BCEDLO CN(CC[NH+]1CCOCC1)c1cc(C#N)ccn1 ZINC000283852608 388826398 /nfs/dbraw/zinc/82/63/98/388826398.db2.gz UEVWKPWDNFCQOH-UHFFFAOYSA-N 1 2 246.314 0.722 20 30 BCEDLO N#CCC1CC[NH+](Cc2n[nH]c(=O)[nH]2)CC1 ZINC000541019190 388836912 /nfs/dbraw/zinc/83/69/12/388836912.db2.gz BCOMIBZBANPMOU-UHFFFAOYSA-N 1 2 221.264 0.636 20 30 BCEDLO CC#CC[C@H](CO)NC(=O)CCc1c[nH+]c[nH]1 ZINC000649183432 388896935 /nfs/dbraw/zinc/89/69/35/388896935.db2.gz SUQKDMBDKPRUMI-LLVKDONJSA-N 1 2 235.287 0.233 20 30 BCEDLO CC#CC[C@H](CO)NC(=O)CCc1c[nH]c[nH+]1 ZINC000649183432 388896937 /nfs/dbraw/zinc/89/69/37/388896937.db2.gz SUQKDMBDKPRUMI-LLVKDONJSA-N 1 2 235.287 0.233 20 30 BCEDLO C#C[C@H](C)NC(=O)C(C)(C)[NH+]1CCOCC1 ZINC000283797595 533287640 /nfs/dbraw/zinc/28/76/40/533287640.db2.gz QAHZARTWGSLEOV-JTQLQIEISA-N 1 2 224.304 0.235 20 30 BCEDLO CC(C)C(=O)NCC[N@H+](C)CC1(C#N)CC1 ZINC000331762414 134001952 /nfs/dbraw/zinc/00/19/52/134001952.db2.gz GZUJWSSJPDHCFG-UHFFFAOYSA-N 1 2 223.320 0.994 20 30 BCEDLO CC(C)C(=O)NCC[N@@H+](C)CC1(C#N)CC1 ZINC000331762414 134001953 /nfs/dbraw/zinc/00/19/53/134001953.db2.gz GZUJWSSJPDHCFG-UHFFFAOYSA-N 1 2 223.320 0.994 20 30 BCEDLO CNS(=O)(=O)CCC[N@H+](C)C[C@@H](C)C#N ZINC000332518963 134005819 /nfs/dbraw/zinc/00/58/19/134005819.db2.gz QPVUSLURGXTEIO-VIFPVBQESA-N 1 2 233.337 0.017 20 30 BCEDLO CNS(=O)(=O)CCC[N@@H+](C)C[C@@H](C)C#N ZINC000332518963 134005820 /nfs/dbraw/zinc/00/58/20/134005820.db2.gz QPVUSLURGXTEIO-VIFPVBQESA-N 1 2 233.337 0.017 20 30 BCEDLO CC#CCCNC(=O)N1CCn2c[nH+]cc2C1 ZINC000336446723 134147538 /nfs/dbraw/zinc/14/75/38/134147538.db2.gz CXQWAFDBRBPDSV-UHFFFAOYSA-N 1 2 232.287 0.822 20 30 BCEDLO CCN(CC#N)C(=O)CCc1c[nH+]cn1C ZINC000331070472 134149071 /nfs/dbraw/zinc/14/90/71/134149071.db2.gz SNKSZKUVRFXFQP-UHFFFAOYSA-N 1 2 220.276 0.725 20 30 BCEDLO C[N@H+](C[C@H](C#N)CCC#N)[C@@H]1COC[C@@H]1O ZINC000352797215 134152919 /nfs/dbraw/zinc/15/29/19/134152919.db2.gz IHKWOOREAMQPIA-AXFHLTTASA-N 1 2 223.276 0.121 20 30 BCEDLO C[N@@H+](C[C@H](C#N)CCC#N)[C@@H]1COC[C@@H]1O ZINC000352797215 134152920 /nfs/dbraw/zinc/15/29/20/134152920.db2.gz IHKWOOREAMQPIA-AXFHLTTASA-N 1 2 223.276 0.121 20 30 BCEDLO C=CCNC(=O)CNc1cc(C)[nH+]cn1 ZINC000302035016 134157290 /nfs/dbraw/zinc/15/72/90/134157290.db2.gz LMIVTKKDUOZJKE-UHFFFAOYSA-N 1 2 206.249 0.499 20 30 BCEDLO CC#CCCNC(=O)[C@H]1CCn2c[nH+]cc2C1 ZINC000354106588 134166963 /nfs/dbraw/zinc/16/69/63/134166963.db2.gz FKFVRUQXLCKWRO-NSHDSACASA-N 1 2 231.299 0.975 20 30 BCEDLO CC#CC[N@H+](C)[C@H](C)[C@@H](C)S(C)(=O)=O ZINC000120010298 134227175 /nfs/dbraw/zinc/22/71/75/134227175.db2.gz GEKYRYIFVKKXRN-NXEZZACHSA-N 1 2 217.334 0.763 20 30 BCEDLO CC#CC[N@@H+](C)[C@H](C)[C@@H](C)S(C)(=O)=O ZINC000120010298 134227176 /nfs/dbraw/zinc/22/71/76/134227176.db2.gz GEKYRYIFVKKXRN-NXEZZACHSA-N 1 2 217.334 0.763 20 30 BCEDLO CC#CC[N@@H+]1C[C@H](OC)C[C@@H]1C(=O)OC ZINC000121077061 134231303 /nfs/dbraw/zinc/23/13/03/134231303.db2.gz QLNUORKPIFTMCI-NXEZZACHSA-N 1 2 211.261 0.272 20 30 BCEDLO CC#CC[N@H+]1C[C@H](OC)C[C@@H]1C(=O)OC ZINC000121077061 134231304 /nfs/dbraw/zinc/23/13/04/134231304.db2.gz QLNUORKPIFTMCI-NXEZZACHSA-N 1 2 211.261 0.272 20 30 BCEDLO C#CCNC(=O)[C@@H]1CCCc2[nH+]c[nH]c21 ZINC000377734733 134244757 /nfs/dbraw/zinc/24/47/57/134244757.db2.gz OPKOQLJARYQLLA-MRVPVSSYSA-N 1 2 203.245 0.579 20 30 BCEDLO C#CCNC(=O)[C@@H]1CCCc2[nH]c[nH+]c21 ZINC000377734733 134244758 /nfs/dbraw/zinc/24/47/58/134244758.db2.gz OPKOQLJARYQLLA-MRVPVSSYSA-N 1 2 203.245 0.579 20 30 BCEDLO CO/N=C/C(=O)N[C@@H]1CCc2[nH+]c(C)cn2C1 ZINC000377694762 134244880 /nfs/dbraw/zinc/24/48/80/134244880.db2.gz HTWYZVGGTQFCFC-JOZRWXFHSA-N 1 2 236.275 0.255 20 30 BCEDLO C[C@@H](C#N)NC(=O)c1ccc2[nH+]ccn2c1 ZINC000171922076 134263057 /nfs/dbraw/zinc/26/30/57/134263057.db2.gz LILQQQWQXJLLJR-QMMMGPOBSA-N 1 2 214.228 0.976 20 30 BCEDLO C=C(Br)C[N@@H+](CCO)CCOC ZINC000122647186 134603450 /nfs/dbraw/zinc/60/34/50/134603450.db2.gz IYXBHMFLUHFISX-UHFFFAOYSA-N 1 2 238.125 0.836 20 30 BCEDLO C=C(Br)C[N@H+](CCO)CCOC ZINC000122647186 134603451 /nfs/dbraw/zinc/60/34/51/134603451.db2.gz IYXBHMFLUHFISX-UHFFFAOYSA-N 1 2 238.125 0.836 20 30 BCEDLO C=CCN1CC[C@H]([N@H+]2C[C@@H](C)O[C@@H](C)C2)C1=O ZINC000337123739 135000006 /nfs/dbraw/zinc/00/00/06/135000006.db2.gz CDQOPTHDWHICPO-TUAOUCFPSA-N 1 2 238.331 0.883 20 30 BCEDLO C=CCN1CC[C@H]([N@@H+]2C[C@@H](C)O[C@@H](C)C2)C1=O ZINC000337123739 135000008 /nfs/dbraw/zinc/00/00/08/135000008.db2.gz CDQOPTHDWHICPO-TUAOUCFPSA-N 1 2 238.331 0.883 20 30 BCEDLO C=CCN1CC[C@H]([N@H+]2CCO[C@H](CC)C2)C1=O ZINC000337123384 135000248 /nfs/dbraw/zinc/00/02/48/135000248.db2.gz BYFGYJYJGKKDDU-NEPJUHHUSA-N 1 2 238.331 0.884 20 30 BCEDLO C=CCN1CC[C@H]([N@@H+]2CCO[C@H](CC)C2)C1=O ZINC000337123384 135000250 /nfs/dbraw/zinc/00/02/50/135000250.db2.gz BYFGYJYJGKKDDU-NEPJUHHUSA-N 1 2 238.331 0.884 20 30 BCEDLO C=CCN1CC[C@H]([N@H+]2CCO[C@H](C)[C@@H]2C)C1=O ZINC000337160462 135004217 /nfs/dbraw/zinc/00/42/17/135004217.db2.gz SYTAWHCFWOSYEK-TUAOUCFPSA-N 1 2 238.331 0.883 20 30 BCEDLO C=CCN1CC[C@H]([N@@H+]2CCO[C@H](C)[C@@H]2C)C1=O ZINC000337160462 135004219 /nfs/dbraw/zinc/00/42/19/135004219.db2.gz SYTAWHCFWOSYEK-TUAOUCFPSA-N 1 2 238.331 0.883 20 30 BCEDLO C=CCC[C@H](O)C[N@@H+]1CCN(C2CC2)C(=O)C1 ZINC000337447702 135017298 /nfs/dbraw/zinc/01/72/98/135017298.db2.gz CWMKRGCCYBEJKR-LBPRGKRZSA-N 1 2 238.331 0.620 20 30 BCEDLO C=CCC[C@H](O)C[N@H+]1CCN(C2CC2)C(=O)C1 ZINC000337447702 135017300 /nfs/dbraw/zinc/01/73/00/135017300.db2.gz CWMKRGCCYBEJKR-LBPRGKRZSA-N 1 2 238.331 0.620 20 30 BCEDLO C[C@@H](C#N)C(=O)N1CC[NH2+][C@H](c2cccnc2)C1 ZINC000337572784 135019684 /nfs/dbraw/zinc/01/96/84/135019684.db2.gz DOANVCREPOMYFQ-JQWIXIFHSA-N 1 2 244.298 0.714 20 30 BCEDLO C[N@H+](CC#N)C1CCN(c2ncccn2)CC1 ZINC000365849661 135025474 /nfs/dbraw/zinc/02/54/74/135025474.db2.gz YVTFLPHIZOTHPK-UHFFFAOYSA-N 1 2 231.303 0.901 20 30 BCEDLO C[N@@H+](CC#N)C1CCN(c2ncccn2)CC1 ZINC000365849661 135025475 /nfs/dbraw/zinc/02/54/75/135025475.db2.gz YVTFLPHIZOTHPK-UHFFFAOYSA-N 1 2 231.303 0.901 20 30 BCEDLO C[C@H](C#N)NC(=O)C(C)(C)[NH+]1CCOCC1 ZINC000338179658 135029750 /nfs/dbraw/zinc/02/97/50/135029750.db2.gz CSTLNZFLDZCZBJ-SECBINFHSA-N 1 2 225.292 0.125 20 30 BCEDLO C=C[C@@H](C)NC(=O)C(C)(C)[NH+]1CCOCC1 ZINC000338208233 135030884 /nfs/dbraw/zinc/03/08/84/135030884.db2.gz PNEUCZZVNUSEBR-SNVBAGLBSA-N 1 2 226.320 0.788 20 30 BCEDLO CC#CCC[N@H+]1CCC[C@@H](O)[C@H]1C(=O)OC ZINC000249399670 135038262 /nfs/dbraw/zinc/03/82/62/135038262.db2.gz SJSWDVKQIRXFJA-MNOVXSKESA-N 1 2 225.288 0.398 20 30 BCEDLO CC#CCC[N@@H+]1CCC[C@@H](O)[C@H]1C(=O)OC ZINC000249399670 135038263 /nfs/dbraw/zinc/03/82/63/135038263.db2.gz SJSWDVKQIRXFJA-MNOVXSKESA-N 1 2 225.288 0.398 20 30 BCEDLO C=CCN1CC[C@@H]([N@@H+]2CC[C@](F)(CO)C2)C1=O ZINC000338597923 135041749 /nfs/dbraw/zinc/04/17/49/135041749.db2.gz ZLLWHBKQGIJXGH-ZYHUDNBSSA-N 1 2 242.294 0.180 20 30 BCEDLO C=CCN1CC[C@@H]([N@H+]2CC[C@](F)(CO)C2)C1=O ZINC000338597923 135041751 /nfs/dbraw/zinc/04/17/51/135041751.db2.gz ZLLWHBKQGIJXGH-ZYHUDNBSSA-N 1 2 242.294 0.180 20 30 BCEDLO C=CCOCC[N@@H+]1C[C@@H](OC)C[C@@H]1C(=O)OC ZINC000338992062 135049883 /nfs/dbraw/zinc/04/98/83/135049883.db2.gz DSQJHKPVOADGBF-WDEREUQCSA-N 1 2 243.303 0.451 20 30 BCEDLO C=CCOCC[N@H+]1C[C@@H](OC)C[C@@H]1C(=O)OC ZINC000338992062 135049884 /nfs/dbraw/zinc/04/98/84/135049884.db2.gz DSQJHKPVOADGBF-WDEREUQCSA-N 1 2 243.303 0.451 20 30 BCEDLO C[C@@H]1[C@@H](C)[S@@](=O)CC[N@@H+]1CCOCCC#N ZINC000339002917 135050799 /nfs/dbraw/zinc/05/07/99/135050799.db2.gz JUGMLTMICCSCEW-UVWXRNBGSA-N 1 2 244.360 0.758 20 30 BCEDLO C[C@@H]1[C@@H](C)[S@@](=O)CC[N@H+]1CCOCCC#N ZINC000339002917 135050800 /nfs/dbraw/zinc/05/08/00/135050800.db2.gz JUGMLTMICCSCEW-UVWXRNBGSA-N 1 2 244.360 0.758 20 30 BCEDLO C=CC[N@@H+](C[C@@H](O)CC)[C@@H]1CCS(=O)(=O)C1 ZINC000339034779 135053233 /nfs/dbraw/zinc/05/32/33/135053233.db2.gz CDPFIUBXIMDXAO-MNOVXSKESA-N 1 2 247.360 0.432 20 30 BCEDLO C=CC[N@H+](C[C@@H](O)CC)[C@@H]1CCS(=O)(=O)C1 ZINC000339034779 135053236 /nfs/dbraw/zinc/05/32/36/135053236.db2.gz CDPFIUBXIMDXAO-MNOVXSKESA-N 1 2 247.360 0.432 20 30 BCEDLO CCN1CC[N@H+](CCOCCC#N)CC1=O ZINC000339090268 135058623 /nfs/dbraw/zinc/05/86/23/135058623.db2.gz VJTMQBZOLHASOX-UHFFFAOYSA-N 1 2 225.292 0.081 20 30 BCEDLO CCN1CC[N@@H+](CCOCCC#N)CC1=O ZINC000339090268 135058624 /nfs/dbraw/zinc/05/86/24/135058624.db2.gz VJTMQBZOLHASOX-UHFFFAOYSA-N 1 2 225.292 0.081 20 30 BCEDLO C=CCOCC[N@H+]1CCN(CC)C(=O)[C@@H]1C ZINC000339100700 135059305 /nfs/dbraw/zinc/05/93/05/135059305.db2.gz SLHPSVNYMJMYEQ-NSHDSACASA-N 1 2 226.320 0.742 20 30 BCEDLO C=CCOCC[N@@H+]1CCN(CC)C(=O)[C@@H]1C ZINC000339100700 135059306 /nfs/dbraw/zinc/05/93/06/135059306.db2.gz SLHPSVNYMJMYEQ-NSHDSACASA-N 1 2 226.320 0.742 20 30 BCEDLO COCCCNC(=O)[C@@H](C)[N@H+](C)C[C@H](C)C#N ZINC000251049007 135062094 /nfs/dbraw/zinc/06/20/94/135062094.db2.gz AABLNGAOLBGCIS-GHMZBOCLSA-N 1 2 241.335 0.619 20 30 BCEDLO COCCCNC(=O)[C@@H](C)[N@@H+](C)C[C@H](C)C#N ZINC000251049007 135062095 /nfs/dbraw/zinc/06/20/95/135062095.db2.gz AABLNGAOLBGCIS-GHMZBOCLSA-N 1 2 241.335 0.619 20 30 BCEDLO Cn1cnnc1C[N@H+](C)[C@@H]1CC[C@H](C#N)C1 ZINC000339206040 135066835 /nfs/dbraw/zinc/06/68/35/135066835.db2.gz NVMBZLKFIYDQFA-VHSXEESVSA-N 1 2 219.292 0.939 20 30 BCEDLO Cn1cnnc1C[N@@H+](C)[C@@H]1CC[C@H](C#N)C1 ZINC000339206040 135066837 /nfs/dbraw/zinc/06/68/37/135066837.db2.gz NVMBZLKFIYDQFA-VHSXEESVSA-N 1 2 219.292 0.939 20 30 BCEDLO Cc1nc(CC(N)=[NH+]OCCCO)cs1 ZINC000270705040 135173280 /nfs/dbraw/zinc/17/32/80/135173280.db2.gz IWEKCFQLQLJYRG-UHFFFAOYSA-N 1 2 229.305 0.665 20 30 BCEDLO CC[N@H+](C[C@H](C)C#N)[C@@H](C)C(=O)NC(N)=O ZINC000042449465 135220212 /nfs/dbraw/zinc/22/02/12/135220212.db2.gz OKPCIXSBVHUAQS-SFYZADRCSA-N 1 2 226.280 0.051 20 30 BCEDLO CC[N@@H+](C[C@H](C)C#N)[C@@H](C)C(=O)NC(N)=O ZINC000042449465 135220213 /nfs/dbraw/zinc/22/02/13/135220213.db2.gz OKPCIXSBVHUAQS-SFYZADRCSA-N 1 2 226.280 0.051 20 30 BCEDLO C[C@H](C#N)C[N@H+](C)[C@@H](C)C(=O)NC1CC1 ZINC000042324540 135221382 /nfs/dbraw/zinc/22/13/82/135221382.db2.gz ZTEJLIQQVGCAEK-BDAKNGLRSA-N 1 2 209.293 0.745 20 30 BCEDLO C[C@@H](CC#N)[N@H+](C)C[C@@H](O)CN1CCCC1=O ZINC000303372674 135230560 /nfs/dbraw/zinc/23/05/60/135230560.db2.gz LYIKXIAIXMKYMC-WDEREUQCSA-N 1 2 239.319 0.204 20 30 BCEDLO C[C@@H](CC#N)[N@@H+](C)C[C@@H](O)CN1CCCC1=O ZINC000303372674 135230562 /nfs/dbraw/zinc/23/05/62/135230562.db2.gz LYIKXIAIXMKYMC-WDEREUQCSA-N 1 2 239.319 0.204 20 30 BCEDLO C=CCN(C(=O)c1n[nH]c2c1C[NH2+]CC2)C1CC1 ZINC000262806253 135319105 /nfs/dbraw/zinc/31/91/05/135319105.db2.gz SISUSPWHHSLUAW-UHFFFAOYSA-N 1 2 246.314 0.846 20 30 BCEDLO CN(C)C(=O)[C@@H]1CCC[N@@H+]1CC1(C#N)CC1 ZINC000334304975 135348455 /nfs/dbraw/zinc/34/84/55/135348455.db2.gz GAMIJQFWDCNIIG-JTQLQIEISA-N 1 2 221.304 0.843 20 30 BCEDLO CN(C)C(=O)[C@@H]1CCC[N@H+]1CC1(C#N)CC1 ZINC000334304975 135348457 /nfs/dbraw/zinc/34/84/57/135348457.db2.gz GAMIJQFWDCNIIG-JTQLQIEISA-N 1 2 221.304 0.843 20 30 BCEDLO CC[C@@H](C#N)NC(=O)CCn1cc[nH+]c1 ZINC000263862154 135361632 /nfs/dbraw/zinc/36/16/32/135361632.db2.gz XVWIOCHDZSVPDE-VIFPVBQESA-N 1 2 206.249 0.692 20 30 BCEDLO C[C@H](C#N)NC(=O)[C@@H](C)[NH+]1CCSCC1 ZINC000334335597 135362831 /nfs/dbraw/zinc/36/28/31/135362831.db2.gz QVJRLFNIFGEBQU-RKDXNWHRSA-N 1 2 227.333 0.452 20 30 BCEDLO C[C@H](C(=O)N[C@@H](C)C#N)[NH+]1CCSCC1 ZINC000334335594 135363184 /nfs/dbraw/zinc/36/31/84/135363184.db2.gz QVJRLFNIFGEBQU-DTWKUNHWSA-N 1 2 227.333 0.452 20 30 BCEDLO CC#CC[N@@H+]1CCO[C@H]([C@@H]2CCCO2)C1 ZINC000089155419 135533106 /nfs/dbraw/zinc/53/31/06/135533106.db2.gz GMKQBXVZCCZOCJ-RYUDHWBXSA-N 1 2 209.289 0.890 20 30 BCEDLO CC#CC[N@H+]1CCO[C@H]([C@@H]2CCCO2)C1 ZINC000089155419 135533107 /nfs/dbraw/zinc/53/31/07/135533107.db2.gz GMKQBXVZCCZOCJ-RYUDHWBXSA-N 1 2 209.289 0.890 20 30 BCEDLO C=C(C)CS(=O)(=O)N1CC[N@@H+](C)C[C@H]1C ZINC000335294988 136005887 /nfs/dbraw/zinc/00/58/87/136005887.db2.gz GTVAVDBBVQWOSQ-SNVBAGLBSA-N 1 2 232.349 0.528 20 30 BCEDLO C=C(C)CS(=O)(=O)N1CC[N@H+](C)C[C@H]1C ZINC000335294988 136005888 /nfs/dbraw/zinc/00/58/88/136005888.db2.gz GTVAVDBBVQWOSQ-SNVBAGLBSA-N 1 2 232.349 0.528 20 30 BCEDLO CC(C)[NH+]1CC(NC(=O)CSCC#N)C1 ZINC000348273929 136058619 /nfs/dbraw/zinc/05/86/19/136058619.db2.gz HOHYNHWDLVIZNU-UHFFFAOYSA-N 1 2 227.333 0.452 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCN(C)C[C@@H]1C(C)C ZINC000348549316 136096228 /nfs/dbraw/zinc/09/62/28/136096228.db2.gz CBFZSUPRGXQSKA-GFCCVEGCSA-N 1 2 239.363 0.561 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCN(C)C[C@@H]1C(C)C ZINC000348549316 136096229 /nfs/dbraw/zinc/09/62/29/136096229.db2.gz CBFZSUPRGXQSKA-GFCCVEGCSA-N 1 2 239.363 0.561 20 30 BCEDLO CC#CC[N@@H+]1CCC[C@@H](S(C)(=O)=O)C1 ZINC000335592588 136103776 /nfs/dbraw/zinc/10/37/76/136103776.db2.gz ZYMNAUCIXKMGHN-SNVBAGLBSA-N 1 2 215.318 0.519 20 30 BCEDLO CC#CC[N@H+]1CCC[C@@H](S(C)(=O)=O)C1 ZINC000335592588 136103777 /nfs/dbraw/zinc/10/37/77/136103777.db2.gz ZYMNAUCIXKMGHN-SNVBAGLBSA-N 1 2 215.318 0.519 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)[C@H](C)[NH+]1CCOCC1 ZINC000491749065 397867306 /nfs/dbraw/zinc/86/73/06/397867306.db2.gz SEWQDLNOTIILKG-QWRGUYRKSA-N 1 2 224.304 0.187 20 30 BCEDLO C#C[C@@H]1COCCN1Cc1c[nH+]cn1C ZINC000491615723 398048288 /nfs/dbraw/zinc/04/82/88/398048288.db2.gz FZOWLDURQJQPQY-SNVBAGLBSA-N 1 2 205.261 0.254 20 30 BCEDLO COCC[NH+]1CCN(C(=O)C(C)(C)C#N)CC1 ZINC000193774586 398029189 /nfs/dbraw/zinc/02/91/89/398029189.db2.gz VBRLJZPYZCNXNE-UHFFFAOYSA-N 1 2 239.319 0.327 20 30 BCEDLO CNS(=O)(=O)CC[N@H+](CCC#N)CC1CC1 ZINC000598594735 398031966 /nfs/dbraw/zinc/03/19/66/398031966.db2.gz ISMAUGPNKZBCBR-UHFFFAOYSA-N 1 2 245.348 0.161 20 30 BCEDLO CNS(=O)(=O)CC[N@@H+](CCC#N)CC1CC1 ZINC000598594735 398031972 /nfs/dbraw/zinc/03/19/72/398031972.db2.gz ISMAUGPNKZBCBR-UHFFFAOYSA-N 1 2 245.348 0.161 20 30 BCEDLO C#C[C@@H](CC)NC(=O)NCc1[nH+]ccn1C ZINC000491228951 398033656 /nfs/dbraw/zinc/03/36/56/398033656.db2.gz DLVPRDNISHPAOM-VIFPVBQESA-N 1 2 220.276 0.631 20 30 BCEDLO C#C[C@H](CC)NC(=O)NCCn1cc[nH+]c1 ZINC000491276041 398036031 /nfs/dbraw/zinc/03/60/31/398036031.db2.gz HPAAFAPVLNIELS-SNVBAGLBSA-N 1 2 220.276 0.594 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CCCC(=O)N(C)C ZINC000491617110 398049359 /nfs/dbraw/zinc/04/93/59/398049359.db2.gz BKZMQIRKQBTHHO-LLVKDONJSA-N 1 2 224.304 0.189 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CCCC(=O)N(C)C ZINC000491617110 398049361 /nfs/dbraw/zinc/04/93/61/398049361.db2.gz BKZMQIRKQBTHHO-LLVKDONJSA-N 1 2 224.304 0.189 20 30 BCEDLO CC#CCNC(=O)C[C@H](C)n1cc[nH+]c1 ZINC000564732721 398040641 /nfs/dbraw/zinc/04/06/41/398040641.db2.gz VTGOFXJZWRNUNN-JTQLQIEISA-N 1 2 205.261 0.974 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)/C=C/c1[nH]cc[nH+]1 ZINC000491789539 398069681 /nfs/dbraw/zinc/06/96/81/398069681.db2.gz VEUTXRMZWMTKLD-VUHVRTRXSA-N 1 2 203.245 0.903 20 30 BCEDLO C=C[C@H](O)C(=O)N1CCn2cc(C)[nH+]c2C1 ZINC000613400932 398098379 /nfs/dbraw/zinc/09/83/79/398098379.db2.gz GBILVTCVMTVMDG-VIFPVBQESA-N 1 2 221.260 0.081 20 30 BCEDLO C[C@H](Cn1cc[nH+]c1)NC(=O)c1c[nH]c(C#N)c1 ZINC000272018622 487562437 /nfs/dbraw/zinc/56/24/37/487562437.db2.gz RNUOKVFYCMSESP-SECBINFHSA-N 1 2 243.270 0.901 20 30 BCEDLO C#CCCNC(=O)N[C@H](C)Cn1cc[nH+]c1 ZINC000265106856 166144147 /nfs/dbraw/zinc/14/41/47/166144147.db2.gz YJJBTKNVWXEFSE-SNVBAGLBSA-N 1 2 220.276 0.594 20 30 BCEDLO C=C(C)[C@H](CO)[N@H+](C)Cc1nc(C)no1 ZINC000653889182 487609103 /nfs/dbraw/zinc/60/91/03/487609103.db2.gz UEMWKNBLMUYXPQ-VIFPVBQESA-N 1 2 211.265 0.747 20 30 BCEDLO C=C(C)[C@H](CO)[N@@H+](C)Cc1nc(C)no1 ZINC000653889182 487609108 /nfs/dbraw/zinc/60/91/08/487609108.db2.gz UEMWKNBLMUYXPQ-VIFPVBQESA-N 1 2 211.265 0.747 20 30 BCEDLO C#CCCC[NH2+][C@](C)(COC)C(=O)OC ZINC000273389429 166132533 /nfs/dbraw/zinc/13/25/33/166132533.db2.gz ZWOKDTMWUGQTSU-LLVKDONJSA-N 1 2 213.277 0.568 20 30 BCEDLO C#CCC[NH+]1CCN(Cc2n[nH]c(CC)n2)CC1 ZINC000159611013 166137904 /nfs/dbraw/zinc/13/79/04/166137904.db2.gz ATXDXRDKFMKHLM-UHFFFAOYSA-N 1 2 247.346 0.508 20 30 BCEDLO C=CCCNC(=O)N1CCn2c[nH+]cc2C1 ZINC000665943118 487611073 /nfs/dbraw/zinc/61/10/73/487611073.db2.gz NYXJORRJDBAPKH-UHFFFAOYSA-N 1 2 220.276 0.984 20 30 BCEDLO C=C(C)[C@H](CO)[N@H+](C)Cc1n[nH]c(=O)o1 ZINC000660843811 409838309 /nfs/dbraw/zinc/83/83/09/409838309.db2.gz AZONMQQIRLWTQE-ZETCQYMHSA-N 1 2 213.237 0.144 20 30 BCEDLO C=C(C)[C@H](CO)[N@@H+](C)Cc1n[nH]c(=O)o1 ZINC000660843811 409838310 /nfs/dbraw/zinc/83/83/10/409838310.db2.gz AZONMQQIRLWTQE-ZETCQYMHSA-N 1 2 213.237 0.144 20 30 BCEDLO C=CCNC(=O)CN(C)Cc1c[nH+]c[nH]1 ZINC000661086202 410154901 /nfs/dbraw/zinc/15/49/01/410154901.db2.gz YBTQXWZJQZEPIG-UHFFFAOYSA-N 1 2 208.265 0.144 20 30 BCEDLO C=CCNC(=O)CN(C)Cc1c[nH]c[nH+]1 ZINC000661086202 410154909 /nfs/dbraw/zinc/15/49/09/410154909.db2.gz YBTQXWZJQZEPIG-UHFFFAOYSA-N 1 2 208.265 0.144 20 30 BCEDLO C#C[C@@H](C)NC(=O)NCCNc1cccc[nH+]1 ZINC000274751246 166209299 /nfs/dbraw/zinc/20/92/99/166209299.db2.gz FKCTZUZKXISDCT-SNVBAGLBSA-N 1 2 232.287 0.814 20 30 BCEDLO C#C[C@@H](C)NC(=O)N[C@H](C)C[NH+]1CCOCC1 ZINC000274869711 166209473 /nfs/dbraw/zinc/20/94/73/166209473.db2.gz AISORRXKEFNXAG-GHMZBOCLSA-N 1 2 239.319 0.028 20 30 BCEDLO C=CCC[C@H](O)C[N@@H+]1CCn2cnnc2[C@@H]1C ZINC000276720487 166302774 /nfs/dbraw/zinc/30/27/74/166302774.db2.gz AMSUFVLVJVWIFJ-QWRGUYRKSA-N 1 2 236.319 0.982 20 30 BCEDLO C=CCC[C@H](O)C[N@H+]1CCn2cnnc2[C@@H]1C ZINC000276720487 166302776 /nfs/dbraw/zinc/30/27/76/166302776.db2.gz AMSUFVLVJVWIFJ-QWRGUYRKSA-N 1 2 236.319 0.982 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCO[C@@H](C)[C@@H]1C ZINC000155990728 166366207 /nfs/dbraw/zinc/36/62/07/166366207.db2.gz FUJOAMYEDCJBMG-UWVGGRQHSA-N 1 2 212.293 0.398 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCO[C@@H](C)[C@@H]1C ZINC000155990728 166366210 /nfs/dbraw/zinc/36/62/10/166366210.db2.gz FUJOAMYEDCJBMG-UWVGGRQHSA-N 1 2 212.293 0.398 20 30 BCEDLO C=CCNC(=O)N[C@@H](C)C[NH+]1CCOCC1 ZINC000298507123 166378693 /nfs/dbraw/zinc/37/86/93/166378693.db2.gz AFPLXFNRIUJKEZ-JTQLQIEISA-N 1 2 227.308 0.192 20 30 BCEDLO N#Cc1csc(C[N@H+]2CCC[C@@H]2CO)n1 ZINC000356060657 411163371 /nfs/dbraw/zinc/16/33/71/411163371.db2.gz RPVAURFFHIAFRO-SECBINFHSA-N 1 2 223.301 0.971 20 30 BCEDLO N#Cc1csc(C[N@@H+]2CCC[C@@H]2CO)n1 ZINC000356060657 411163373 /nfs/dbraw/zinc/16/33/73/411163373.db2.gz RPVAURFFHIAFRO-SECBINFHSA-N 1 2 223.301 0.971 20 30 BCEDLO C=CCCn1cc(C[NH+]2CC(C)(C(N)=O)C2)nn1 ZINC000653775200 411164374 /nfs/dbraw/zinc/16/43/74/411164374.db2.gz QQOSXCLOIBEKJO-UHFFFAOYSA-N 1 2 249.318 0.161 20 30 BCEDLO CC#CC[NH2+]Cc1cn(CC2CC2)nn1 ZINC000656464166 411272142 /nfs/dbraw/zinc/27/21/42/411272142.db2.gz MGHVRHBAZKAROQ-UHFFFAOYSA-N 1 2 204.277 0.801 20 30 BCEDLO C=CCNC(=O)N1CC[NH+]([C@H]2CCOC2)CC1 ZINC000656548201 411295618 /nfs/dbraw/zinc/29/56/18/411295618.db2.gz QTYWWEFVJWQKNJ-NSHDSACASA-N 1 2 239.319 0.289 20 30 BCEDLO C=CCNC(=O)NCC[N@H+]1C[C@H](C)OC[C@@H]1C ZINC000656544409 411299138 /nfs/dbraw/zinc/29/91/38/411299138.db2.gz ZQVOPFGVLIZSCR-QWRGUYRKSA-N 1 2 241.335 0.581 20 30 BCEDLO C=CCNC(=O)NCC[N@@H+]1C[C@H](C)OC[C@@H]1C ZINC000656544409 411299140 /nfs/dbraw/zinc/29/91/40/411299140.db2.gz ZQVOPFGVLIZSCR-QWRGUYRKSA-N 1 2 241.335 0.581 20 30 BCEDLO CC#CC[NH2+]Cc1cn(C2CCOCC2)nn1 ZINC000656443395 411250916 /nfs/dbraw/zinc/25/09/16/411250916.db2.gz FGIQUJWWJUAYFR-UHFFFAOYSA-N 1 2 234.303 0.743 20 30 BCEDLO CC#CC[NH2+]Cc1cn(CCOC)nn1 ZINC000656443927 411252120 /nfs/dbraw/zinc/25/21/20/411252120.db2.gz FKMCUECZIQVPLN-UHFFFAOYSA-N 1 2 208.265 0.037 20 30 BCEDLO CC#CC[NH2+]Cc1cn(CCCCCO)nn1 ZINC000656441578 411260643 /nfs/dbraw/zinc/26/06/43/411260643.db2.gz HEIMILKPSJIPLE-UHFFFAOYSA-N 1 2 236.319 0.554 20 30 BCEDLO C=CCCNC(=O)C(=O)Nc1c[nH+]ccc1OC ZINC000658388240 411362047 /nfs/dbraw/zinc/36/20/47/411362047.db2.gz YWFYDORTBLQPBS-UHFFFAOYSA-N 1 2 249.270 0.721 20 30 BCEDLO C=CCCNC(=O)N[C@H](C)C[NH+]1CCOCC1 ZINC000660347208 411572321 /nfs/dbraw/zinc/57/23/21/411572321.db2.gz ZILHRTKFNZATAU-LLVKDONJSA-N 1 2 241.335 0.582 20 30 BCEDLO C=CCN1CC[C@@H](N(C)Cc2cn(C)c[nH+]2)C1=O ZINC000660463360 411589001 /nfs/dbraw/zinc/58/90/01/411589001.db2.gz BKKSINNRZMVCSC-GFCCVEGCSA-N 1 2 248.330 0.639 20 30 BCEDLO C=C(C)[C@H](CO)[N@@H+]1CCn2cncc2C1 ZINC000660582668 411603390 /nfs/dbraw/zinc/60/33/90/411603390.db2.gz VKSQHJNDUIMUNC-NSHDSACASA-N 1 2 207.277 0.636 20 30 BCEDLO C=C(C)[C@H](CO)[N@H+]1CCn2cncc2C1 ZINC000660582668 411603391 /nfs/dbraw/zinc/60/33/91/411603391.db2.gz VKSQHJNDUIMUNC-NSHDSACASA-N 1 2 207.277 0.636 20 30 BCEDLO C=C(C)[C@H](CO)N1CCn2c[nH+]cc2C1 ZINC000660582668 411603394 /nfs/dbraw/zinc/60/33/94/411603394.db2.gz VKSQHJNDUIMUNC-NSHDSACASA-N 1 2 207.277 0.636 20 30 BCEDLO C=CCNC(=O)[C@H](C)N(C)Cc1c[nH+]c[nH]1 ZINC000661085774 411697111 /nfs/dbraw/zinc/69/71/11/411697111.db2.gz PWCYEKVNUSBIGG-VIFPVBQESA-N 1 2 222.292 0.532 20 30 BCEDLO C=CC[N@H+](Cc1nc(=O)n(C)[nH]1)[C@@H](C)COC ZINC000661240415 411740876 /nfs/dbraw/zinc/74/08/76/411740876.db2.gz OHYMMICLRUVMOU-VIFPVBQESA-N 1 2 240.307 0.131 20 30 BCEDLO C=CC[N@@H+](Cc1nc(=O)n(C)[nH]1)[C@@H](C)COC ZINC000661240415 411740881 /nfs/dbraw/zinc/74/08/81/411740881.db2.gz OHYMMICLRUVMOU-VIFPVBQESA-N 1 2 240.307 0.131 20 30 BCEDLO C=CC[N@H+](Cc1ncnn1C)[C@H](C)COC ZINC000661241764 411742319 /nfs/dbraw/zinc/74/23/19/411742319.db2.gz BDFANMQHDPBQKF-SNVBAGLBSA-N 1 2 224.308 0.838 20 30 BCEDLO C=CC[N@@H+](Cc1ncnn1C)[C@H](C)COC ZINC000661241764 411742325 /nfs/dbraw/zinc/74/23/25/411742325.db2.gz BDFANMQHDPBQKF-SNVBAGLBSA-N 1 2 224.308 0.838 20 30 BCEDLO Cc1nc(NC[C@H]2COCC[N@H+]2C)ccc1C#N ZINC000599161524 411748522 /nfs/dbraw/zinc/74/85/22/411748522.db2.gz QUCNTTHXGBNANI-LBPRGKRZSA-N 1 2 246.314 1.004 20 30 BCEDLO Cc1nc(NC[C@H]2COCC[N@@H+]2C)ccc1C#N ZINC000599161524 411748529 /nfs/dbraw/zinc/74/85/29/411748529.db2.gz QUCNTTHXGBNANI-LBPRGKRZSA-N 1 2 246.314 1.004 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCO[C@@](C)(C2CC2)C1 ZINC000661168345 411726386 /nfs/dbraw/zinc/72/63/86/411726386.db2.gz URGHGZOKHFZIHD-CYBMUJFWSA-N 1 2 238.331 0.790 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCO[C@@](C)(C2CC2)C1 ZINC000661168345 411726389 /nfs/dbraw/zinc/72/63/89/411726389.db2.gz URGHGZOKHFZIHD-CYBMUJFWSA-N 1 2 238.331 0.790 20 30 BCEDLO C=CCNC(=O)[C@H](C)[NH+]1C[C@@H](C)C(=O)[C@H](C)C1 ZINC000661552343 411799062 /nfs/dbraw/zinc/79/90/62/411799062.db2.gz NSDBDPQOJQEPBM-MXWKQRLJSA-N 1 2 238.331 0.834 20 30 BCEDLO C=CCOCC(=O)NCc1c[nH+]c(C)nc1N ZINC000567956548 411851351 /nfs/dbraw/zinc/85/13/51/411851351.db2.gz RFHTTXSUEGEFPV-UHFFFAOYSA-N 1 2 236.275 0.186 20 30 BCEDLO CC[C@H](C#N)C(=O)NCc1c[nH+]c(C)nc1N ZINC000593700442 411884457 /nfs/dbraw/zinc/88/44/57/411884457.db2.gz ORFRQUMLKRLKHB-MRVPVSSYSA-N 1 2 233.275 0.533 20 30 BCEDLO Cc1nc(N)c(CNC(=O)[C@@]2(C#N)C[C@@H]2C)c[nH+]1 ZINC000592799620 411985021 /nfs/dbraw/zinc/98/50/21/411985021.db2.gz SHBQIRBJASXKIO-JVXZTZIISA-N 1 2 245.286 0.533 20 30 BCEDLO Cc1nc(N)c(CNC(=O)[C@@]2(C#N)C[C@H]2C)c[nH+]1 ZINC000592799616 411985389 /nfs/dbraw/zinc/98/53/89/411985389.db2.gz SHBQIRBJASXKIO-JMCQJSRRSA-N 1 2 245.286 0.533 20 30 BCEDLO COCC#CC[N@@H+]1CCc2nccnc2C1 ZINC000662122380 411994152 /nfs/dbraw/zinc/99/41/52/411994152.db2.gz IUAFPRXMKQZEFK-UHFFFAOYSA-N 1 2 217.272 0.485 20 30 BCEDLO COCC#CC[N@H+]1CCc2nccnc2C1 ZINC000662122380 411994155 /nfs/dbraw/zinc/99/41/55/411994155.db2.gz IUAFPRXMKQZEFK-UHFFFAOYSA-N 1 2 217.272 0.485 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1cn(CC2CC2)nn1 ZINC000662168762 412017976 /nfs/dbraw/zinc/01/79/76/412017976.db2.gz UAEGPCVOBHQXPL-SNVBAGLBSA-N 1 2 222.292 0.325 20 30 BCEDLO Cn1ncc2c1nc(N)[nH+]c2NCCCC#N ZINC000582251817 411956960 /nfs/dbraw/zinc/95/69/60/411956960.db2.gz ITJCVSFOMVCDEX-UHFFFAOYSA-N 1 2 231.263 0.661 20 30 BCEDLO C=C(C)CCNc1nc2c(cnn2C)c(N)[nH+]1 ZINC000450719435 412072581 /nfs/dbraw/zinc/07/25/81/412072581.db2.gz VTSHLMKXQLABOP-UHFFFAOYSA-N 1 2 232.291 1.324 20 30 BCEDLO COCC#CC[N@@H+]1CCO[C@@](C)(C(F)F)C1 ZINC000662372703 412129107 /nfs/dbraw/zinc/12/91/07/412129107.db2.gz VXCASIBADXRUBY-LLVKDONJSA-N 1 2 233.258 0.992 20 30 BCEDLO COCC#CC[N@H+]1CCO[C@@](C)(C(F)F)C1 ZINC000662372703 412129110 /nfs/dbraw/zinc/12/91/10/412129110.db2.gz VXCASIBADXRUBY-LLVKDONJSA-N 1 2 233.258 0.992 20 30 BCEDLO Cn1c[nH+]cc1CNc1n[nH]cc1C#N ZINC000336740931 412160833 /nfs/dbraw/zinc/16/08/33/412160833.db2.gz UYPLLXLPDROFKH-UHFFFAOYSA-N 1 2 202.221 0.627 20 30 BCEDLO N#CCC1(CNc2[nH+]cnc3c2OCCN3)CC1 ZINC000591157974 412227689 /nfs/dbraw/zinc/22/76/89/412227689.db2.gz CRAJHRSZXRRUFA-UHFFFAOYSA-N 1 2 245.286 1.387 20 30 BCEDLO N#CCC1(CNc2nc[nH+]c3c2OCCN3)CC1 ZINC000591157974 412227693 /nfs/dbraw/zinc/22/76/93/412227693.db2.gz CRAJHRSZXRRUFA-UHFFFAOYSA-N 1 2 245.286 1.387 20 30 BCEDLO C[N@@H+]1CCCC[C@@H]1C(=O)Nc1n[nH]cc1C#N ZINC000601640524 412251275 /nfs/dbraw/zinc/25/12/75/412251275.db2.gz ZDYWKTGHAFULHG-SECBINFHSA-N 1 2 233.275 0.704 20 30 BCEDLO C[N@H+]1CCCC[C@@H]1C(=O)Nc1n[nH]cc1C#N ZINC000601640524 412251277 /nfs/dbraw/zinc/25/12/77/412251277.db2.gz ZDYWKTGHAFULHG-SECBINFHSA-N 1 2 233.275 0.704 20 30 BCEDLO N#Cc1c[nH]nc1NCc1cn2ccccc2[nH+]1 ZINC000356027874 412251779 /nfs/dbraw/zinc/25/17/79/412251779.db2.gz ZQCQWTRVHYOUNM-UHFFFAOYSA-N 1 2 238.254 1.541 20 30 BCEDLO CN(C)C(=O)C[NH2+]Cc1nc(C#N)cs1 ZINC000336771743 172370170 /nfs/dbraw/zinc/37/01/70/172370170.db2.gz WWXYULRVAMOGLV-UHFFFAOYSA-N 1 2 224.289 0.193 20 30 BCEDLO C[N@@H+]1CCO[C@@H](CNc2ccc(C#N)cn2)C1 ZINC000072277248 173102750 /nfs/dbraw/zinc/10/27/50/173102750.db2.gz HRQHKISHQVZUCS-NSHDSACASA-N 1 2 232.287 0.696 20 30 BCEDLO C[N@H+]1CCO[C@@H](CNc2ccc(C#N)cn2)C1 ZINC000072277248 173102752 /nfs/dbraw/zinc/10/27/52/173102752.db2.gz HRQHKISHQVZUCS-NSHDSACASA-N 1 2 232.287 0.696 20 30 BCEDLO C[C@@H]1C[C@@H](O)C[N@@H+]1Cc1nc(C#N)cs1 ZINC000356407744 176383048 /nfs/dbraw/zinc/38/30/48/176383048.db2.gz PUHMKJKJAPQQDC-VXNVDRBHSA-N 1 2 223.301 0.970 20 30 BCEDLO C[C@@H]1C[C@@H](O)C[N@H+]1Cc1nc(C#N)cs1 ZINC000356407744 176383049 /nfs/dbraw/zinc/38/30/49/176383049.db2.gz PUHMKJKJAPQQDC-VXNVDRBHSA-N 1 2 223.301 0.970 20 30 BCEDLO N#C[C@@H](NC(=O)C=Cc1c[nH]c[nH+]1)C1CC1 ZINC000492769326 226049693 /nfs/dbraw/zinc/04/96/93/226049693.db2.gz PQHVQGRMXIJKHU-HMDXOVGESA-N 1 2 216.244 0.841 20 30 BCEDLO C[C@@H]1CC(NC(=O)C=Cc2c[nH]c[nH+]2)=NO1 ZINC000492813958 226058930 /nfs/dbraw/zinc/05/89/30/226058930.db2.gz RIPVNMFRTIFBMI-SKRYNEFJSA-N 1 2 220.232 0.661 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1CCN2C(=O)OC[C@H]2C1 ZINC000496779854 226313912 /nfs/dbraw/zinc/31/39/12/226313912.db2.gz CFPKUKYBHXOXNZ-NXEZZACHSA-N 1 2 239.275 0.051 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1CCN2C(=O)OC[C@H]2C1 ZINC000496779854 226313913 /nfs/dbraw/zinc/31/39/13/226313913.db2.gz CFPKUKYBHXOXNZ-NXEZZACHSA-N 1 2 239.275 0.051 20 30 BCEDLO COCC#CC[N@@H+]1CCC[C@@H](S(C)(=O)=O)C1 ZINC000680865711 487659938 /nfs/dbraw/zinc/65/99/38/487659938.db2.gz PRBQTIXUKVYQOL-LLVKDONJSA-N 1 2 245.344 0.145 20 30 BCEDLO COCC#CC[N@H+]1CCC[C@@H](S(C)(=O)=O)C1 ZINC000680865711 487659943 /nfs/dbraw/zinc/65/99/43/487659943.db2.gz PRBQTIXUKVYQOL-LLVKDONJSA-N 1 2 245.344 0.145 20 30 BCEDLO COCC#CC[N@@H+]1CCO[C@]2(CCOC2)C1 ZINC000681099280 487723132 /nfs/dbraw/zinc/72/31/32/487723132.db2.gz VTSXBDDFXJZXIM-GFCCVEGCSA-N 1 2 225.288 0.128 20 30 BCEDLO COCC#CC[N@H+]1CCO[C@]2(CCOC2)C1 ZINC000681099280 487723138 /nfs/dbraw/zinc/72/31/38/487723138.db2.gz VTSXBDDFXJZXIM-GFCCVEGCSA-N 1 2 225.288 0.128 20 30 BCEDLO C#CC[C@@H]([NH2+]CC(C)(C)COC)C(=O)OC ZINC000839169074 585095708 /nfs/dbraw/zinc/09/57/08/585095708.db2.gz QDAVLWXCTYOTSG-SNVBAGLBSA-N 1 2 227.304 0.814 20 30 BCEDLO C#CC[N@@H+](CCS(=O)(=O)CCC)C1CC1 ZINC000763950847 585457502 /nfs/dbraw/zinc/45/75/02/585457502.db2.gz OXQLHJBWEHHFQC-UHFFFAOYSA-N 1 2 229.345 0.909 20 30 BCEDLO C#CC[N@H+](CCS(=O)(=O)CCC)C1CC1 ZINC000763950847 585457503 /nfs/dbraw/zinc/45/75/03/585457503.db2.gz OXQLHJBWEHHFQC-UHFFFAOYSA-N 1 2 229.345 0.909 20 30 BCEDLO CCn1nnc(C)c1C[N@@H+]1CC[C@@](O)(CC#N)C1 ZINC000592153215 487807369 /nfs/dbraw/zinc/80/73/69/487807369.db2.gz KRZRZFODMDSWQH-LBPRGKRZSA-N 1 2 249.318 0.457 20 30 BCEDLO CCn1nnc(C)c1C[N@H+]1CC[C@@](O)(CC#N)C1 ZINC000592153215 487807373 /nfs/dbraw/zinc/80/73/73/487807373.db2.gz KRZRZFODMDSWQH-LBPRGKRZSA-N 1 2 249.318 0.457 20 30 BCEDLO C=C[C@@](C)(O)C(=O)N[C@H](C)Cn1cc[nH+]c1 ZINC000666450317 487812969 /nfs/dbraw/zinc/81/29/69/487812969.db2.gz ODZFZBWTVDXRBC-MWLCHTKSSA-N 1 2 223.276 0.325 20 30 BCEDLO C=C[C@@H](O)C(=O)N1CCC[C@H](c2[nH]cc[nH+]2)C1 ZINC000668088587 487833989 /nfs/dbraw/zinc/83/39/89/487833989.db2.gz BHJHCAUEPWUWBS-VHSXEESVSA-N 1 2 235.287 0.663 20 30 BCEDLO C/C=C(\C)C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000844529728 588200976 /nfs/dbraw/zinc/20/09/76/588200976.db2.gz VRQLCYSHYOQUDD-LAHYYIKRSA-N 1 2 209.293 0.913 20 30 BCEDLO C[N@@H+](CCC#N)C[C@@H]1CCC2(COC2)O1 ZINC000929808594 646330401 /nfs/dbraw/zinc/33/04/01/646330401.db2.gz IOILRJJUUZBLQF-JTQLQIEISA-N 1 2 210.277 0.780 20 30 BCEDLO COCC#CC[N@@H+]1C[C@H](C)O[C@H](COC)C1 ZINC000682221217 487929727 /nfs/dbraw/zinc/92/97/27/487929727.db2.gz AOCWQUAMUHCJIQ-RYUDHWBXSA-N 1 2 227.304 0.372 20 30 BCEDLO COCC#CC[N@H+]1C[C@H](C)O[C@H](COC)C1 ZINC000682221217 487929732 /nfs/dbraw/zinc/92/97/32/487929732.db2.gz AOCWQUAMUHCJIQ-RYUDHWBXSA-N 1 2 227.304 0.372 20 30 BCEDLO COCC#CC[N@@H+]1C[C@@H](C)O[C@H](COC)C1 ZINC000682221211 487929808 /nfs/dbraw/zinc/92/98/08/487929808.db2.gz AOCWQUAMUHCJIQ-NEPJUHHUSA-N 1 2 227.304 0.372 20 30 BCEDLO COCC#CC[N@H+]1C[C@@H](C)O[C@H](COC)C1 ZINC000682221211 487929812 /nfs/dbraw/zinc/92/98/12/487929812.db2.gz AOCWQUAMUHCJIQ-NEPJUHHUSA-N 1 2 227.304 0.372 20 30 BCEDLO CCN(CC#N)C(=O)[C@H](C)Cc1c[nH+]c[nH]1 ZINC000564736164 323014204 /nfs/dbraw/zinc/01/42/04/323014204.db2.gz JEJFPDYPKKMRQJ-SECBINFHSA-N 1 2 220.276 0.960 20 30 BCEDLO CCN(CC#N)C(=O)[C@H](C)Cc1c[nH]c[nH+]1 ZINC000564736164 323014205 /nfs/dbraw/zinc/01/42/05/323014205.db2.gz JEJFPDYPKKMRQJ-SECBINFHSA-N 1 2 220.276 0.960 20 30 BCEDLO C[C@@H]1C[N@H+](CCNC(=O)CCCC#N)CCO1 ZINC000562275598 323014537 /nfs/dbraw/zinc/01/45/37/323014537.db2.gz JUEDJDQRCCCWIE-LLVKDONJSA-N 1 2 239.319 0.517 20 30 BCEDLO C[C@@H]1C[N@@H+](CCNC(=O)CCCC#N)CCO1 ZINC000562275598 323014538 /nfs/dbraw/zinc/01/45/38/323014538.db2.gz JUEDJDQRCCCWIE-LLVKDONJSA-N 1 2 239.319 0.517 20 30 BCEDLO C=C[C@](C)(O)CC(=O)N[C@H](C)c1[nH]cc[nH+]1 ZINC000565213075 323033577 /nfs/dbraw/zinc/03/35/77/323033577.db2.gz FDMKMMLGZMIZPU-KCJUWKMLSA-N 1 2 223.276 0.914 20 30 BCEDLO CC#CC[NH+]1CCN(C(=O)CC#N)CC1 ZINC000570104603 323050063 /nfs/dbraw/zinc/05/00/63/323050063.db2.gz NEJCBXYUEMDRDH-UHFFFAOYSA-N 1 2 205.261 0.068 20 30 BCEDLO C[C@@H](CCC#N)[N@@H+]1CCc2nn[nH]c2C1 ZINC000571050396 323105543 /nfs/dbraw/zinc/10/55/43/323105543.db2.gz PIMUIGCROOWCMR-QMMMGPOBSA-N 1 2 205.265 0.855 20 30 BCEDLO C[C@@H](CCC#N)[N@H+]1CCc2nn[nH]c2C1 ZINC000571050396 323105544 /nfs/dbraw/zinc/10/55/44/323105544.db2.gz PIMUIGCROOWCMR-QMMMGPOBSA-N 1 2 205.265 0.855 20 30 BCEDLO C[C@@H](CC#N)NC(=O)C[NH+]1CC(C)(C)C1 ZINC000563718489 323175454 /nfs/dbraw/zinc/17/54/54/323175454.db2.gz ZCTXHJQVVQNGKY-VIFPVBQESA-N 1 2 209.293 0.747 20 30 BCEDLO C#CC[NH+]1CCN(Cc2ncc[nH]2)CC1 ZINC000114480550 323194342 /nfs/dbraw/zinc/19/43/42/323194342.db2.gz DKKCJBRXEJYTQP-UHFFFAOYSA-N 1 2 204.277 0.161 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+](C)Cc1ccco1 ZINC000030978526 323308702 /nfs/dbraw/zinc/30/87/02/323308702.db2.gz CESHXTLCKWWHSO-JTQLQIEISA-N 1 2 220.272 0.849 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+](C)Cc1ccco1 ZINC000030978526 323308704 /nfs/dbraw/zinc/30/87/04/323308704.db2.gz CESHXTLCKWWHSO-JTQLQIEISA-N 1 2 220.272 0.849 20 30 BCEDLO C=C(C)[C@H](CO)[NH+]1CCN(C(=O)N(C)C)CC1 ZINC000677046695 487957982 /nfs/dbraw/zinc/95/79/82/487957982.db2.gz GSOPBIOJNQOONN-NSHDSACASA-N 1 2 241.335 0.223 20 30 BCEDLO C=C(C)[C@@H](CO)[NH+]1CCN(C(=O)C2CC2)CC1 ZINC000677048429 487959006 /nfs/dbraw/zinc/95/90/06/487959006.db2.gz WXKVXLUTPHPSFM-GFCCVEGCSA-N 1 2 238.331 0.478 20 30 BCEDLO C=CC[N@@H+](C)[C@@H](C)c1nc(N)nc(N(C)C)n1 ZINC000121215107 324005435 /nfs/dbraw/zinc/00/54/35/324005435.db2.gz WVMCXIWGMBODNV-QMMMGPOBSA-N 1 2 236.323 0.699 20 30 BCEDLO C=CC[N@H+](C)[C@@H](C)c1nc(N)nc(N(C)C)n1 ZINC000121215107 324005438 /nfs/dbraw/zinc/00/54/38/324005438.db2.gz WVMCXIWGMBODNV-QMMMGPOBSA-N 1 2 236.323 0.699 20 30 BCEDLO C#CC[N@@H+](C[C@H](C)OC)[C@H]1CCS(=O)(=O)C1 ZINC000490933589 324155487 /nfs/dbraw/zinc/15/54/87/324155487.db2.gz FASSWNZZJNBLDD-QWRGUYRKSA-N 1 2 245.344 0.144 20 30 BCEDLO C#CC[N@H+](C[C@H](C)OC)[C@H]1CCS(=O)(=O)C1 ZINC000490933589 324155491 /nfs/dbraw/zinc/15/54/91/324155491.db2.gz FASSWNZZJNBLDD-QWRGUYRKSA-N 1 2 245.344 0.144 20 30 BCEDLO C=CCCn1cc(C[N@H+](CC)CCO)nn1 ZINC000653543278 487962805 /nfs/dbraw/zinc/96/28/05/487962805.db2.gz IXDOXWJLSBKXIB-UHFFFAOYSA-N 1 2 224.308 0.668 20 30 BCEDLO C=CCCn1cc(C[N@@H+](CC)CCO)nn1 ZINC000653543278 487962813 /nfs/dbraw/zinc/96/28/13/487962813.db2.gz IXDOXWJLSBKXIB-UHFFFAOYSA-N 1 2 224.308 0.668 20 30 BCEDLO N#CCC[C@H](C#N)C[N@@H+]1CCN2CCOC[C@H]2C1 ZINC000544523977 325146235 /nfs/dbraw/zinc/14/62/35/325146235.db2.gz AZACZSWSNRMYGV-CHWSQXEVSA-N 1 2 248.330 0.446 20 30 BCEDLO N#CCC[C@H](C#N)C[N@H+]1CCN2CCOC[C@H]2C1 ZINC000544523977 325146238 /nfs/dbraw/zinc/14/62/38/325146238.db2.gz AZACZSWSNRMYGV-CHWSQXEVSA-N 1 2 248.330 0.446 20 30 BCEDLO C[C@@H](C(=O)NCC#N)[NH+]1CCSCC1 ZINC000131636229 325172388 /nfs/dbraw/zinc/17/23/88/325172388.db2.gz MDNDCXGLISPKEJ-QMMMGPOBSA-N 1 2 213.306 0.063 20 30 BCEDLO C=CC[C@H](CO)NC(=O)Cc1c[nH+]cn1C ZINC000545284572 325206905 /nfs/dbraw/zinc/20/69/05/325206905.db2.gz CHMIIIGHOQFGSG-SECBINFHSA-N 1 2 223.276 0.016 20 30 BCEDLO C#CC[NH+](CC#C)CC(=O)NC(=O)NCC(C)C ZINC000076185461 325335211 /nfs/dbraw/zinc/33/52/11/325335211.db2.gz KIUOVXJAIRPNOH-UHFFFAOYSA-N 1 2 249.314 0.037 20 30 BCEDLO C#CC[NH2+][C@H](C(N)=O)c1ccc(F)cc1 ZINC000078427917 325418085 /nfs/dbraw/zinc/41/80/85/325418085.db2.gz ODHWEWSBHQEGHH-JTQLQIEISA-N 1 2 206.220 0.575 20 30 BCEDLO C[C@@H](CC(=O)N1CC(O)(CC#N)C1)n1cc[nH+]c1 ZINC000566338085 326034875 /nfs/dbraw/zinc/03/48/75/326034875.db2.gz MFFVOVAADJAVQT-JTQLQIEISA-N 1 2 248.286 0.321 20 30 BCEDLO Cc1cc(N2CC[C@H]([NH2+]CCC#N)C2=O)n(C)n1 ZINC000567492529 326203737 /nfs/dbraw/zinc/20/37/37/326203737.db2.gz DKMVECQZNCVUMJ-JTQLQIEISA-N 1 2 247.302 0.337 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)[C@H]1C[C@@H]1C(F)F ZINC000567995100 326293467 /nfs/dbraw/zinc/29/34/67/326293467.db2.gz BAWHLMSEVLSCSV-DKCNOQQISA-N 1 2 245.273 0.848 20 30 BCEDLO C#CC[N@@H+](C)[C@@H](C)C(=O)Nc1ncccn1 ZINC000192223434 487991951 /nfs/dbraw/zinc/99/19/51/487991951.db2.gz SGNZLFMPBMPYOB-VIFPVBQESA-N 1 2 218.260 0.369 20 30 BCEDLO C#CC[N@H+](C)[C@@H](C)C(=O)Nc1ncccn1 ZINC000192223434 487991954 /nfs/dbraw/zinc/99/19/54/487991954.db2.gz SGNZLFMPBMPYOB-VIFPVBQESA-N 1 2 218.260 0.369 20 30 BCEDLO C[C@H](CCC#N)C[NH+]1CC(NS(C)(=O)=O)C1 ZINC000602723079 487998249 /nfs/dbraw/zinc/99/82/49/487998249.db2.gz LQIPQGZJNNGYSX-SECBINFHSA-N 1 2 245.348 0.160 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)C=Cc1c[nH]c[nH+]1 ZINC000491068850 488029953 /nfs/dbraw/zinc/02/99/53/488029953.db2.gz RYWKJRIRCNMKBF-CYNONHLPSA-N 1 2 203.245 0.903 20 30 BCEDLO C=CCNC(=O)[C@@H](C)N(C)Cc1[nH]cc[nH+]1 ZINC000677803015 488126036 /nfs/dbraw/zinc/12/60/36/488126036.db2.gz WEPJIDSPDZUNLC-SECBINFHSA-N 1 2 222.292 0.532 20 30 BCEDLO CNc1cc2c(nn1)CC[N@H+](CC#CCOC)C2 ZINC000677817218 488130135 /nfs/dbraw/zinc/13/01/35/488130135.db2.gz JGCNLLCXVNKJRL-UHFFFAOYSA-N 1 2 246.314 0.526 20 30 BCEDLO CNc1cc2c(nn1)CC[N@@H+](CC#CCOC)C2 ZINC000677817218 488130138 /nfs/dbraw/zinc/13/01/38/488130138.db2.gz JGCNLLCXVNKJRL-UHFFFAOYSA-N 1 2 246.314 0.526 20 30 BCEDLO CCC#C[C@@H](C)[N@H+]1CCc2nn[nH]c2C1 ZINC000683222416 488132685 /nfs/dbraw/zinc/13/26/85/488132685.db2.gz DBTHMDTWOQWIPJ-SECBINFHSA-N 1 2 204.277 0.965 20 30 BCEDLO CCC#C[C@@H](C)[N@@H+]1CCc2nn[nH]c2C1 ZINC000683222416 488132681 /nfs/dbraw/zinc/13/26/81/488132681.db2.gz DBTHMDTWOQWIPJ-SECBINFHSA-N 1 2 204.277 0.965 20 30 BCEDLO COCC#CC[NH+]1CCC(S(C)(=O)=O)CC1 ZINC000677820376 488136759 /nfs/dbraw/zinc/13/67/59/488136759.db2.gz LOXKITTXPLKRBR-UHFFFAOYSA-N 1 2 245.344 0.145 20 30 BCEDLO C=C[C@](C)(O)C(=O)N1CC(n2cc[nH+]c2)C1 ZINC000668759562 487492975 /nfs/dbraw/zinc/49/29/75/487492975.db2.gz JTKZJQAXUGWFMX-NSHDSACASA-N 1 2 221.260 0.203 20 30 BCEDLO C=C[C@H](O)C(=O)N1CC(Oc2cc[nH+]cc2)C1 ZINC000668084459 488198847 /nfs/dbraw/zinc/19/88/47/488198847.db2.gz LJOJNLSEZZZRJS-NSHDSACASA-N 1 2 234.255 0.218 20 30 BCEDLO C=C[C@@](C)(O)C(=O)N1CCC[C@@H](n2cc[nH+]c2)C1 ZINC000668191612 488218436 /nfs/dbraw/zinc/21/84/36/488218436.db2.gz HKMDXTBGOWKIED-DGCLKSJQSA-N 1 2 249.314 0.984 20 30 BCEDLO C=C(C)[C@H](CO)[N@@H+](C)Cc1nncn1C ZINC000672574613 488260367 /nfs/dbraw/zinc/26/03/67/488260367.db2.gz RHSDVNVNRCGQCO-VIFPVBQESA-N 1 2 210.281 0.184 20 30 BCEDLO C=C(C)[C@H](CO)[N@H+](C)Cc1nncn1C ZINC000672574613 488260368 /nfs/dbraw/zinc/26/03/68/488260368.db2.gz RHSDVNVNRCGQCO-VIFPVBQESA-N 1 2 210.281 0.184 20 30 BCEDLO CCC#C[C@H](C)[N@@H+]1CCN2C(=O)NC(=O)[C@@H]2C1 ZINC000679319763 488334886 /nfs/dbraw/zinc/33/48/86/488334886.db2.gz DCUCSQSMMAEWGU-UWVGGRQHSA-N 1 2 235.287 0.024 20 30 BCEDLO CCC#C[C@H](C)[N@H+]1CCN2C(=O)NC(=O)[C@@H]2C1 ZINC000679319763 488334887 /nfs/dbraw/zinc/33/48/87/488334887.db2.gz DCUCSQSMMAEWGU-UWVGGRQHSA-N 1 2 235.287 0.024 20 30 BCEDLO C=C(C)[C@H](CO)[N@H+](CC)Cc1cn(C)nn1 ZINC000679833946 488367441 /nfs/dbraw/zinc/36/74/41/488367441.db2.gz MNPIFJYXVNOBNA-NSHDSACASA-N 1 2 224.308 0.574 20 30 BCEDLO C=C(C)[C@H](CO)[N@@H+](CC)Cc1cn(C)nn1 ZINC000679833946 488367443 /nfs/dbraw/zinc/36/74/43/488367443.db2.gz MNPIFJYXVNOBNA-NSHDSACASA-N 1 2 224.308 0.574 20 30 BCEDLO C#CC[NH+](CC#C)Cc1ccc(OC)nn1 ZINC000283154965 490362563 /nfs/dbraw/zinc/36/25/63/490362563.db2.gz OPWVJVABVATKFF-UHFFFAOYSA-N 1 2 215.256 0.554 20 30 BCEDLO CC[C@@H](C#N)C(=O)NCCc1cn(C)c[nH+]1 ZINC000313461357 491124944 /nfs/dbraw/zinc/12/49/44/491124944.db2.gz NVHRIXNVTCXFDO-VIFPVBQESA-N 1 2 220.276 0.629 20 30 BCEDLO C[C@@H]1CO[C@H](C(=O)N[C@](C)(C#N)C[NH+](C)C)C1 ZINC000890886271 582586471 /nfs/dbraw/zinc/58/64/71/582586471.db2.gz JTCRWYUDHFIVQS-JBLDHEPKSA-N 1 2 239.319 0.371 20 30 BCEDLO C=C(Cl)C[N@@H+]1CC[C@H]2OCC(=O)N[C@@H]2C1 ZINC000377389409 534440257 /nfs/dbraw/zinc/44/02/57/534440257.db2.gz GNLJKHWKTTUABN-RKDXNWHRSA-N 1 2 230.695 0.328 20 30 BCEDLO C=C(Cl)C[N@H+]1CC[C@H]2OCC(=O)N[C@@H]2C1 ZINC000377389409 534440262 /nfs/dbraw/zinc/44/02/62/534440262.db2.gz GNLJKHWKTTUABN-RKDXNWHRSA-N 1 2 230.695 0.328 20 30 BCEDLO C=C1CC[NH+](CC(=O)NC[C@H]2CCCO2)CC1 ZINC000342178375 534466075 /nfs/dbraw/zinc/46/60/75/534466075.db2.gz JBROOLIDKSCZMN-GFCCVEGCSA-N 1 2 238.331 0.934 20 30 BCEDLO C=C[C@@H](C)NC(=O)[C@H](C)[NH+]1CCOCC1 ZINC000362593396 534497073 /nfs/dbraw/zinc/49/70/73/534497073.db2.gz WAKUXFNUAIGFPU-ZJUUUORDSA-N 1 2 212.293 0.398 20 30 BCEDLO C=C[C@@](C)(O)CC(=O)N1CCn2c[nH+]cc2C1 ZINC000359475792 534622954 /nfs/dbraw/zinc/62/29/54/534622954.db2.gz ILFURRHJVUBYIV-GFCCVEGCSA-N 1 2 235.287 0.552 20 30 BCEDLO C=C[C@@](C)(O)CC(=O)N[C@@H]1CCn2cc[nH+]c2C1 ZINC000355915013 534630029 /nfs/dbraw/zinc/63/00/29/534630029.db2.gz CZZUXDQKAFRDPF-ZWNOBZJWSA-N 1 2 249.314 0.641 20 30 BCEDLO C=C[C@H](C)NC(=O)NC[C@@H]1CN(C)CC[N@@H+]1C ZINC000362380328 534643210 /nfs/dbraw/zinc/64/32/10/534643210.db2.gz PONMOHIQZQRZOZ-WDEREUQCSA-N 1 2 240.351 0.106 20 30 BCEDLO C=C[C@H](C)NC(=O)NC[C@@H]1CN(C)CC[N@H+]1C ZINC000362380328 534643217 /nfs/dbraw/zinc/64/32/17/534643217.db2.gz PONMOHIQZQRZOZ-WDEREUQCSA-N 1 2 240.351 0.106 20 30 BCEDLO C=C[C@H](CO)Nc1nc[nH+]c(N)c1Cl ZINC000306540047 534686104 /nfs/dbraw/zinc/68/61/04/534686104.db2.gz RCGPXOSCIVRFKD-RXMQYKEDSA-N 1 2 214.656 0.671 20 30 BCEDLO C=C[C@H](CO)Nc1[nH+]cnc(N)c1Cl ZINC000306540047 534686109 /nfs/dbraw/zinc/68/61/09/534686109.db2.gz RCGPXOSCIVRFKD-RXMQYKEDSA-N 1 2 214.656 0.671 20 30 BCEDLO C=C[C@H](CO)Nc1[nH+]cnc2c1cnn2C ZINC000291227814 534686629 /nfs/dbraw/zinc/68/66/29/534686629.db2.gz WLCGAHNGVZJWNQ-SSDOTTSWSA-N 1 2 219.248 0.322 20 30 BCEDLO C=CC[N@H+]1CC[C@@H](OC)C[C@H]1C(=O)OC ZINC000370230567 534851721 /nfs/dbraw/zinc/85/17/21/534851721.db2.gz MMOZWLJMOMCATF-ZJUUUORDSA-N 1 2 213.277 0.825 20 30 BCEDLO C=CC[N@@H+]1CC[C@@H](OC)C[C@H]1C(=O)OC ZINC000370230567 534851726 /nfs/dbraw/zinc/85/17/26/534851726.db2.gz MMOZWLJMOMCATF-ZJUUUORDSA-N 1 2 213.277 0.825 20 30 BCEDLO C=CCOCC[N@@H+](CC)Cc1cn(C)nn1 ZINC000339083138 534876647 /nfs/dbraw/zinc/87/66/47/534876647.db2.gz ZPPHFXWKSSOHPA-UHFFFAOYSA-N 1 2 224.308 0.840 20 30 BCEDLO C=CCOCC[N@H+](CC)Cc1cn(C)nn1 ZINC000339083138 534876650 /nfs/dbraw/zinc/87/66/50/534876650.db2.gz ZPPHFXWKSSOHPA-UHFFFAOYSA-N 1 2 224.308 0.840 20 30 BCEDLO C#CC[N@H+](CC#CC)Cc1cnn(CCOC)c1 ZINC000490924695 526865549 /nfs/dbraw/zinc/86/55/49/526865549.db2.gz REEFRLTWRGIHIY-UHFFFAOYSA-N 1 2 245.326 0.988 20 30 BCEDLO C#CC[N@@H+](CC#CC)Cc1cnn(CCOC)c1 ZINC000490924695 526865552 /nfs/dbraw/zinc/86/55/52/526865552.db2.gz REEFRLTWRGIHIY-UHFFFAOYSA-N 1 2 245.326 0.988 20 30 BCEDLO C#CC[N@H+]1CCCC[C@@H](S(C)(=O)=O)C1 ZINC000491773023 526936700 /nfs/dbraw/zinc/93/67/00/526936700.db2.gz RGJGLURESKQHPC-SNVBAGLBSA-N 1 2 215.318 0.519 20 30 BCEDLO C#CC[N@@H+]1CCCC[C@@H](S(C)(=O)=O)C1 ZINC000491773023 526936701 /nfs/dbraw/zinc/93/67/01/526936701.db2.gz RGJGLURESKQHPC-SNVBAGLBSA-N 1 2 215.318 0.519 20 30 BCEDLO C#CC[NH+]1CCN(CN2CC[C@H](CC)C2=O)CC1 ZINC000491814622 526953236 /nfs/dbraw/zinc/95/32/36/526953236.db2.gz JVDOXQYKDULQGG-ZDUSSCGKSA-N 1 2 249.358 0.453 20 30 BCEDLO C=CC[C@@H](CO)NC(=O)/C=C\c1[nH+]ccn1CC ZINC000492595847 527084250 /nfs/dbraw/zinc/08/42/50/527084250.db2.gz ONVJCTJJAONHKT-ZADCQDASSA-N 1 2 249.314 0.969 20 30 BCEDLO C#CCSCCNC(=O)C=Cc1c[nH]c[nH+]1 ZINC000492762208 527137104 /nfs/dbraw/zinc/13/71/04/527137104.db2.gz HLLLTVFWXQUEDC-ARJAWSKDSA-N 1 2 235.312 0.906 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CCOCCC#N ZINC000491785023 527309820 /nfs/dbraw/zinc/30/98/20/527309820.db2.gz RUGOHHLHTWTJIH-LLVKDONJSA-N 1 2 208.261 0.251 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CCOCCC#N ZINC000491785023 527309823 /nfs/dbraw/zinc/30/98/23/527309823.db2.gz RUGOHHLHTWTJIH-LLVKDONJSA-N 1 2 208.261 0.251 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)N[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000491644778 527323960 /nfs/dbraw/zinc/32/39/60/527323960.db2.gz LNXSKXVOBIDPOX-UWVGGRQHSA-N 1 2 246.314 0.930 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)N[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000491644778 527323963 /nfs/dbraw/zinc/32/39/63/527323963.db2.gz LNXSKXVOBIDPOX-UWVGGRQHSA-N 1 2 246.314 0.930 20 30 BCEDLO C=CCC[C@@H](CO)NC(=O)/C=C/c1[nH]cc[nH+]1 ZINC000493327268 527427266 /nfs/dbraw/zinc/42/72/66/527427266.db2.gz UNHUBNLIYXYGSI-PORFMDCZSA-N 1 2 235.287 0.866 20 30 BCEDLO C=C[C@@H]1OCC[C@H]1NC(=O)/C=C/c1[nH]cc[nH+]1 ZINC000493317730 527500243 /nfs/dbraw/zinc/50/02/43/527500243.db2.gz IHPIOHOKFIHFPT-OKWQPMOJSA-N 1 2 233.271 0.883 20 30 BCEDLO C=CC[N@@H+](C)CN1C[C@@H](C(=O)OC)OC1=O ZINC000495982969 527573944 /nfs/dbraw/zinc/57/39/44/527573944.db2.gz PRQPOUWGPHGWGH-QMMMGPOBSA-N 1 2 228.248 0.056 20 30 BCEDLO C=CC[N@H+](C)CN1C[C@@H](C(=O)OC)OC1=O ZINC000495982969 527573949 /nfs/dbraw/zinc/57/39/49/527573949.db2.gz PRQPOUWGPHGWGH-QMMMGPOBSA-N 1 2 228.248 0.056 20 30 BCEDLO CCO/C=C/C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000493192919 528493020 /nfs/dbraw/zinc/49/30/20/528493020.db2.gz WVBCCCMNWOMJHK-MLRMMBSGSA-N 1 2 225.292 0.497 20 30 BCEDLO CC(C)(C)[C@@H](O)C[NH+]1CC(O)(CC#N)C1 ZINC000332079293 535060007 /nfs/dbraw/zinc/06/00/07/535060007.db2.gz YPASRWJKXYLDSS-VIFPVBQESA-N 1 2 212.293 0.354 20 30 BCEDLO C[N@H+](CCN1CCNC1=O)CC(=O)NC1CC1 ZINC000329678632 536373879 /nfs/dbraw/zinc/37/38/79/536373879.db2.gz XCPUOKQUPARLJT-UHFFFAOYSA-N 1 2 240.307 0.267 20 30 BCEDLO C[N@@H+](CCN1CCNC1=O)CC(=O)NC1CC1 ZINC000329678632 536373883 /nfs/dbraw/zinc/37/38/83/536373883.db2.gz XCPUOKQUPARLJT-UHFFFAOYSA-N 1 2 240.307 0.267 20 30 BCEDLO CN1CCC[C@@]2(CC[N@H+](CC#N)C2)C1=O ZINC000370407346 536381123 /nfs/dbraw/zinc/38/11/23/536381123.db2.gz QBAOWNYGTPHEDY-NSHDSACASA-N 1 2 207.277 0.454 20 30 BCEDLO CN1CCC[C@@]2(CC[N@@H+](CC#N)C2)C1=O ZINC000370407346 536381126 /nfs/dbraw/zinc/38/11/26/536381126.db2.gz QBAOWNYGTPHEDY-NSHDSACASA-N 1 2 207.277 0.454 20 30 BCEDLO COCC[N@H+](CCCC#N)CC(=O)OC ZINC000114476420 536832931 /nfs/dbraw/zinc/83/29/31/536832931.db2.gz CITKPLGXCIODGR-UHFFFAOYSA-N 1 2 214.265 0.412 20 30 BCEDLO COCC[N@@H+](CCCC#N)CC(=O)OC ZINC000114476420 536832937 /nfs/dbraw/zinc/83/29/37/536832937.db2.gz CITKPLGXCIODGR-UHFFFAOYSA-N 1 2 214.265 0.412 20 30 BCEDLO N#CC[C@@]1(O)CC[N@H+](Cc2nccs2)C1 ZINC000592152335 566348772 /nfs/dbraw/zinc/34/87/72/566348772.db2.gz XMELSZWEYYLWDK-SNVBAGLBSA-N 1 2 223.301 0.994 20 30 BCEDLO N#CC[C@@]1(O)CC[N@@H+](Cc2nccs2)C1 ZINC000592152335 566348778 /nfs/dbraw/zinc/34/87/78/566348778.db2.gz XMELSZWEYYLWDK-SNVBAGLBSA-N 1 2 223.301 0.994 20 30 BCEDLO C=C[C@@H](C)NC(=O)[C@@H]1COCC[N@H+]1CC ZINC000342403098 566408840 /nfs/dbraw/zinc/40/88/40/566408840.db2.gz OUOZKJHCJMNBHI-ZJUUUORDSA-N 1 2 212.293 0.398 20 30 BCEDLO C=C[C@@H](C)NC(=O)[C@@H]1COCC[N@@H+]1CC ZINC000342403098 566408851 /nfs/dbraw/zinc/40/88/51/566408851.db2.gz OUOZKJHCJMNBHI-ZJUUUORDSA-N 1 2 212.293 0.398 20 30 BCEDLO Cc1[nH+]cc(C=NN2CCOCC2)n1C ZINC000853260288 588729833 /nfs/dbraw/zinc/72/98/33/588729833.db2.gz MWVHAKRHWKMZJK-UHFFFAOYSA-N 1 2 208.265 0.395 20 30 BCEDLO O=C1CCCN1N=Cc1c[nH+]c2n1CCC2 ZINC000853326883 588733352 /nfs/dbraw/zinc/73/33/52/588733352.db2.gz RVLKKSLHFUGGAU-UHFFFAOYSA-N 1 2 218.260 0.786 20 30 BCEDLO Cc1[nH+]cc(C=NN2CCCNC2=O)n1C ZINC000853329171 588733373 /nfs/dbraw/zinc/73/33/73/588733373.db2.gz ZMJBTXJYSCXBGX-UHFFFAOYSA-N 1 2 221.264 0.478 20 30 BCEDLO COC[C@@H](C)NN=Cc1c[nH+]c(C)n1C ZINC000853329432 588733465 /nfs/dbraw/zinc/73/34/65/588733465.db2.gz JWIHZLWGPXYLCK-MRVPVSSYSA-N 1 2 210.281 0.687 20 30 BCEDLO CNC(=S)N(C)N=Cc1c[nH+]c(C)n1C ZINC000853357145 588737654 /nfs/dbraw/zinc/73/76/54/588737654.db2.gz PNLXLBFWCWOEFX-UHFFFAOYSA-N 1 2 225.321 0.499 20 30 BCEDLO CCn1c[nH+]cc1CN=Nc1nnc(C)n1C ZINC000853430803 588741746 /nfs/dbraw/zinc/74/17/46/588741746.db2.gz JEZXHBOJVRGGLM-UHFFFAOYSA-N 1 2 233.279 0.786 20 30 BCEDLO Cc1nnc(N=NCc2[nH]c[nH+]c2C)n1C ZINC000853433005 588742088 /nfs/dbraw/zinc/74/20/88/588742088.db2.gz SADZJMDIYXVKOD-UHFFFAOYSA-N 1 2 219.252 0.601 20 30 BCEDLO C#CCOCCO[NH+]=C(N)COC(C)(C)C ZINC000853688482 588756466 /nfs/dbraw/zinc/75/64/66/588756466.db2.gz OZEQKSHKVMMJAB-UHFFFAOYSA-N 1 2 228.292 0.950 20 30 BCEDLO C#CC[C@H](CO)NC(=O)[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000854543172 588792491 /nfs/dbraw/zinc/79/24/91/588792491.db2.gz VIVOKPDKTVJRIL-NXEZZACHSA-N 1 2 247.298 0.015 20 30 BCEDLO C#CC[C@H](CO)NC(=O)[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000854543172 588792492 /nfs/dbraw/zinc/79/24/92/588792492.db2.gz VIVOKPDKTVJRIL-NXEZZACHSA-N 1 2 247.298 0.015 20 30 BCEDLO C#CC[C@H](CO)NC(=O)[C@H](C)Cc1c[nH+]c[nH]1 ZINC000854548589 588792994 /nfs/dbraw/zinc/79/29/94/588792994.db2.gz FSJNQTMSHGJMIB-NXEZZACHSA-N 1 2 235.287 0.089 20 30 BCEDLO C#CC[C@H](CO)NC(=O)[C@H](C)Cc1c[nH]c[nH+]1 ZINC000854548589 588792995 /nfs/dbraw/zinc/79/29/95/588792995.db2.gz FSJNQTMSHGJMIB-NXEZZACHSA-N 1 2 235.287 0.089 20 30 BCEDLO C#CC[C@H](CO)NC(=O)[C@@H](C)Cc1c[nH+]c[nH]1 ZINC000854548591 588793063 /nfs/dbraw/zinc/79/30/63/588793063.db2.gz FSJNQTMSHGJMIB-VHSXEESVSA-N 1 2 235.287 0.089 20 30 BCEDLO C#CC[C@H](CO)NC(=O)[C@@H](C)Cc1c[nH]c[nH+]1 ZINC000854548591 588793064 /nfs/dbraw/zinc/79/30/64/588793064.db2.gz FSJNQTMSHGJMIB-VHSXEESVSA-N 1 2 235.287 0.089 20 30 BCEDLO C=C[C@@](C)(O)C(=O)N[C@H]1CCn2cc[nH+]c21 ZINC000854686641 588801496 /nfs/dbraw/zinc/80/14/96/588801496.db2.gz WMEGOVHEXRWTKR-GZMMTYOYSA-N 1 2 221.260 0.381 20 30 BCEDLO C#C[C@](C)(CC)NC(=O)Cc1[nH]cc[nH+]1 ZINC000854703746 588803760 /nfs/dbraw/zinc/80/37/60/588803760.db2.gz CRWTUMGCAXAFEU-LLVKDONJSA-N 1 2 205.261 0.870 20 30 BCEDLO CC#CC(=O)N1CCC[C@H]([NH+]2CCOCC2)C1 ZINC000854726504 588804361 /nfs/dbraw/zinc/80/43/61/588804361.db2.gz DUVZDBDPAUBHAD-LBPRGKRZSA-N 1 2 236.315 0.333 20 30 BCEDLO C=CCONC(=O)[C@@H]1CCc2[nH+]ccn2C1 ZINC000854851960 588813328 /nfs/dbraw/zinc/81/33/28/588813328.db2.gz IHQQHOQSULGQOW-SECBINFHSA-N 1 2 221.260 0.679 20 30 BCEDLO C#CC1(O)CN(C(=O)c2ccc(C)[nH+]c2NC)C1 ZINC000890527276 582467030 /nfs/dbraw/zinc/46/70/30/582467030.db2.gz BPSQBCIACINYRM-UHFFFAOYSA-N 1 2 245.282 0.252 20 30 BCEDLO C#C[C@@H]1CCCCN1C(=O)Cc1c[nH+]cn1C ZINC000890653748 582493367 /nfs/dbraw/zinc/49/33/67/582493367.db2.gz QRIMQZNZGGWPPZ-LLVKDONJSA-N 1 2 231.299 0.977 20 30 BCEDLO C#C[C@@H]1CCCCN1C(=O)Cc1[nH]cc[nH+]1 ZINC000890656173 582494632 /nfs/dbraw/zinc/49/46/32/582494632.db2.gz USDISUYGHJYHMM-SNVBAGLBSA-N 1 2 217.272 0.967 20 30 BCEDLO C[C@@H]1CO[C@@H](C(=O)N[C@](C)(C#N)C[NH+](C)C)C1 ZINC000890886241 582586172 /nfs/dbraw/zinc/58/61/72/582586172.db2.gz JTCRWYUDHFIVQS-HOSYDEDBSA-N 1 2 239.319 0.371 20 30 BCEDLO C[C@@H]1CO[C@H](C(=O)N[C@@](C)(C#N)C[NH+](C)C)C1 ZINC000890886272 582586502 /nfs/dbraw/zinc/58/65/02/582586502.db2.gz JTCRWYUDHFIVQS-NHCYSSNCSA-N 1 2 239.319 0.371 20 30 BCEDLO O=C(Cn1cc[nH+]c1)NCC#C[C@H]1CCCCO1 ZINC000891117356 582612331 /nfs/dbraw/zinc/61/23/31/582612331.db2.gz UYZHBDDEEKIGHX-GFCCVEGCSA-N 1 2 247.298 0.572 20 30 BCEDLO C#CCSCC(=O)N[C@@H]1CCn2cc[nH+]c21 ZINC000891256622 582642143 /nfs/dbraw/zinc/64/21/43/582642143.db2.gz INENQMRLQMYXHW-SECBINFHSA-N 1 2 235.312 0.811 20 30 BCEDLO C#CCONC(=O)[C@H](C)Cc1c[nH+]c[nH]1 ZINC000855607354 588841864 /nfs/dbraw/zinc/84/18/64/588841864.db2.gz YUMIASKKGNUXIL-MRVPVSSYSA-N 1 2 207.233 0.269 20 30 BCEDLO C#CCONC(=O)[C@H](C)Cc1c[nH]c[nH+]1 ZINC000855607354 588841865 /nfs/dbraw/zinc/84/18/65/588841865.db2.gz YUMIASKKGNUXIL-MRVPVSSYSA-N 1 2 207.233 0.269 20 30 BCEDLO C=C(C[NH+](C)C)C(=O)N=S1(=O)CCOCC1 ZINC000891366620 582671264 /nfs/dbraw/zinc/67/12/64/582671264.db2.gz DRCXFSAEUYLXJV-UHFFFAOYSA-N 1 2 246.332 0.129 20 30 BCEDLO O=C(C#CC1CC1)N1CC[NH+]([C@H]2CCOC2)CC1 ZINC000855636096 588842652 /nfs/dbraw/zinc/84/26/52/588842652.db2.gz NWLJHTQLWOELBZ-ZDUSSCGKSA-N 1 2 248.326 0.333 20 30 BCEDLO C#CC[N@@H+](CC)Cc1c2c(nn1C)CCOC2 ZINC000891805907 582724607 /nfs/dbraw/zinc/72/46/07/582724607.db2.gz RADVJNZAOIISKK-UHFFFAOYSA-N 1 2 233.315 0.948 20 30 BCEDLO C#CC[N@H+](CC)Cc1c2c(nn1C)CCOC2 ZINC000891805907 582724608 /nfs/dbraw/zinc/72/46/08/582724608.db2.gz RADVJNZAOIISKK-UHFFFAOYSA-N 1 2 233.315 0.948 20 30 BCEDLO C=CCCONC(=O)[C@H](C)C[NH+]1CCOCC1 ZINC000856034606 588857665 /nfs/dbraw/zinc/85/76/65/588857665.db2.gz QMHUXVXOANEUDJ-LLVKDONJSA-N 1 2 242.319 0.579 20 30 BCEDLO CCN(C(=O)Cc1[nH]cc[nH+]1)[C@H](C)C#N ZINC000856076907 588859796 /nfs/dbraw/zinc/85/97/96/588859796.db2.gz LLWCILJHZGQIEP-MRVPVSSYSA-N 1 2 206.249 0.713 20 30 BCEDLO C#CCCN(CCOC)C(=O)Cc1[nH]c[nH+]c1C ZINC000856389872 588871061 /nfs/dbraw/zinc/87/10/61/588871061.db2.gz GZQRXOTXZCCFOY-UHFFFAOYSA-N 1 2 249.314 0.759 20 30 BCEDLO C#CCCCNc1[nH+]cnc2[nH]cc(C(N)=O)c21 ZINC000856731995 588875575 /nfs/dbraw/zinc/87/55/75/588875575.db2.gz CRKQDSMMVOOVQA-UHFFFAOYSA-N 1 2 243.270 0.834 20 30 BCEDLO Cc1cc(N)nc(N2CC[C@](F)(C#N)C2)[nH+]1 ZINC000893410222 583138904 /nfs/dbraw/zinc/13/89/04/583138904.db2.gz ZGJYFTVHAOTKJO-JTQLQIEISA-N 1 2 221.239 0.809 20 30 BCEDLO C[C@H]1CC(NC(=O)C(C)(C)c2c[nH]c[nH+]2)=NO1 ZINC000857165274 588891353 /nfs/dbraw/zinc/89/13/53/588891353.db2.gz BDGXLVQAHZHMGW-ZETCQYMHSA-N 1 2 236.275 0.926 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)Cc1cn(C[C@@H]2CCCO2)nn1 ZINC000877480033 583317742 /nfs/dbraw/zinc/31/77/42/583317742.db2.gz ILGPJRIQVKKQHK-YPMHNXCESA-N 1 2 248.330 0.911 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)Cc1cn(C[C@@H]2CCCO2)nn1 ZINC000877480033 583317745 /nfs/dbraw/zinc/31/77/45/583317745.db2.gz ILGPJRIQVKKQHK-YPMHNXCESA-N 1 2 248.330 0.911 20 30 BCEDLO C[C@@H]1C(=O)N(N=Cc2ccc[nH+]c2N)C(=O)N1C ZINC000857214749 588894133 /nfs/dbraw/zinc/89/41/33/588894133.db2.gz GQHRULSMRUSKND-SSDOTTSWSA-N 1 2 247.258 0.280 20 30 BCEDLO C#CCC[C@@H](O)CNC(=O)C(C)(C)c1c[nH]c[nH+]1 ZINC000857223502 588895593 /nfs/dbraw/zinc/89/55/93/588895593.db2.gz SRKWIASZANOMMV-SNVBAGLBSA-N 1 2 249.314 0.578 20 30 BCEDLO C#CC[C@H](NCc1c[nH+]c[nH]1)C(=O)OC ZINC000894986496 583565368 /nfs/dbraw/zinc/56/53/68/583565368.db2.gz PTANMTLJHNGYEU-VIFPVBQESA-N 1 2 207.233 0.064 20 30 BCEDLO C#CC[C@H](NCc1c[nH]c[nH+]1)C(=O)OC ZINC000894986496 583565370 /nfs/dbraw/zinc/56/53/70/583565370.db2.gz PTANMTLJHNGYEU-VIFPVBQESA-N 1 2 207.233 0.064 20 30 BCEDLO Cn1c[nH+]c(CN=Nc2cccnn2)c1 ZINC000794513669 583601512 /nfs/dbraw/zinc/60/15/12/583601512.db2.gz AAHPVQNWTZRCFU-UHFFFAOYSA-N 1 2 202.221 0.656 20 30 BCEDLO Cc1cc(C[NH2+][C@H]2CCCN(O)C2=O)no1 ZINC000895159711 583609141 /nfs/dbraw/zinc/60/91/41/583609141.db2.gz XRQZPRBGMAQAAA-VIFPVBQESA-N 1 2 225.248 0.453 20 30 BCEDLO C[C@H]([NH2+]Cc1ccc(C#N)o1)C1N=NC(=O)N1C ZINC000895182102 583617753 /nfs/dbraw/zinc/61/77/53/583617753.db2.gz VTJINZOBHVWONB-ZETCQYMHSA-N 1 2 247.258 0.836 20 30 BCEDLO COc1ccc(C[NH2+][C@H]2CCCN(O)C2=O)o1 ZINC000895191623 583621743 /nfs/dbraw/zinc/62/17/43/583621743.db2.gz BNDOOVCCODWAGM-VIFPVBQESA-N 1 2 240.259 0.758 20 30 BCEDLO Cc1nnc(C[NH2+][C@H]2CCCN(O)C2=O)s1 ZINC000895198032 583623359 /nfs/dbraw/zinc/62/33/59/583623359.db2.gz XPBIKSIIHMNBFQ-ZETCQYMHSA-N 1 2 242.304 0.316 20 30 BCEDLO Cn1c[nH+]cc1CN=Nc1cncnc1 ZINC000794979018 583634367 /nfs/dbraw/zinc/63/43/67/583634367.db2.gz UZHMGBUYLUXLAQ-UHFFFAOYSA-N 1 2 202.221 0.656 20 30 BCEDLO C#CC1(O)CC[NH+](Cc2cn[nH]c2C)CC1 ZINC000895382459 583662178 /nfs/dbraw/zinc/66/21/78/583662178.db2.gz GNBDNNOVHZFCFY-UHFFFAOYSA-N 1 2 219.288 0.678 20 30 BCEDLO CC(C)(C)C#CC(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000857886059 588921128 /nfs/dbraw/zinc/92/11/28/588921128.db2.gz SLQUHAYVUJMSFL-SNVBAGLBSA-N 1 2 231.299 0.974 20 30 BCEDLO CC(C)C#CC(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000857886085 588921246 /nfs/dbraw/zinc/92/12/46/588921246.db2.gz TWUNMEQYPXDXRN-JTQLQIEISA-N 1 2 217.272 0.583 20 30 BCEDLO CC#CCNC(=O)NCc1cn(C)c[nH+]1 ZINC000895681865 583709121 /nfs/dbraw/zinc/70/91/21/583709121.db2.gz ULOZFPRMYQJPHS-UHFFFAOYSA-N 1 2 206.249 0.243 20 30 BCEDLO C#CCOCCC(=O)N[C@@H]1CCn2c[nH+]cc2C1 ZINC000857948481 588924897 /nfs/dbraw/zinc/92/48/97/588924897.db2.gz LAFHWXSXTSIKDR-LLVKDONJSA-N 1 2 247.298 0.354 20 30 BCEDLO C#CCO[C@H](C)C(=O)N[C@@H]1CCn2c[nH+]cc21 ZINC000857977967 588926929 /nfs/dbraw/zinc/92/69/29/588926929.db2.gz KARJLLXJKPAAMW-NXEZZACHSA-N 1 2 233.271 0.482 20 30 BCEDLO C#CCOCCC(=O)N[C@H]1CCn2c[nH+]cc21 ZINC000857980701 588927151 /nfs/dbraw/zinc/92/71/51/588927151.db2.gz NQEHMGBODLEBPG-JTQLQIEISA-N 1 2 233.271 0.484 20 30 BCEDLO C=C[C@@](C)(O)Cc1nc(Cc2c[nH+]cn2C)no1 ZINC000896164868 583776507 /nfs/dbraw/zinc/77/65/07/583776507.db2.gz JTEQKYRFKMVAHS-GFCCVEGCSA-N 1 2 248.286 0.873 20 30 BCEDLO C#CCSCC(=O)NCCc1[nH]cc[nH+]1 ZINC000896285382 583789369 /nfs/dbraw/zinc/78/93/69/583789369.db2.gz BNITXHIAJAKVRG-UHFFFAOYSA-N 1 2 223.301 0.435 20 30 BCEDLO C[N@H+](CCS(C)(=O)=O)[C@@H]1CC[C@@H](C#N)C1 ZINC000788017419 583846639 /nfs/dbraw/zinc/84/66/39/583846639.db2.gz PHBLKTAMRFRWFE-NXEZZACHSA-N 1 2 230.333 0.655 20 30 BCEDLO C[N@@H+](CCS(C)(=O)=O)[C@@H]1CC[C@@H](C#N)C1 ZINC000788017419 583846640 /nfs/dbraw/zinc/84/66/40/583846640.db2.gz PHBLKTAMRFRWFE-NXEZZACHSA-N 1 2 230.333 0.655 20 30 BCEDLO C#CC1(O)CN(c2cc(CC)[nH+]c(CC)n2)C1 ZINC000897342332 583925885 /nfs/dbraw/zinc/92/58/85/583925885.db2.gz AXGXIDSFRPYVJT-UHFFFAOYSA-N 1 2 231.299 0.786 20 30 BCEDLO C[C@H](C#N)CN(C(=O)[C@@H](O)c1c[nH+]c[nH]1)C1CC1 ZINC000866947739 583965723 /nfs/dbraw/zinc/96/57/23/583965723.db2.gz SIPDMZUFXUQKMU-KCJUWKMLSA-N 1 2 248.286 0.594 20 30 BCEDLO C#CC[C@@H]1CCN(C(=O)NCc2[nH+]ccn2C)C1 ZINC000888145244 583970908 /nfs/dbraw/zinc/97/09/08/583970908.db2.gz GREKWAVWGIDHET-LLVKDONJSA-N 1 2 246.314 0.975 20 30 BCEDLO C#CCSCC(=O)N1CCc2[nH]c[nH+]c2C1 ZINC000897795289 584049503 /nfs/dbraw/zinc/04/95/03/584049503.db2.gz FHSKMWNRSVGXJI-UHFFFAOYSA-N 1 2 235.312 0.661 20 30 BCEDLO C#CCSCC(=O)N1CCc2[nH+]c[nH]c2C1 ZINC000897795289 584049506 /nfs/dbraw/zinc/04/95/06/584049506.db2.gz FHSKMWNRSVGXJI-UHFFFAOYSA-N 1 2 235.312 0.661 20 30 BCEDLO C#CC1(O)C[NH+](Cc2ccccc2O)C1 ZINC000898143985 584085431 /nfs/dbraw/zinc/08/54/31/584085431.db2.gz MFZPTVNYQCLGKY-UHFFFAOYSA-N 1 2 203.241 0.572 20 30 BCEDLO C#CC1(O)C[NH+](C[C@H]2C[C@]2(C)Br)C1 ZINC000898144997 584086546 /nfs/dbraw/zinc/08/65/46/584086546.db2.gz SPBREMHPLYOGHY-BDAKNGLRSA-N 1 2 244.132 0.840 20 30 BCEDLO C#CC1(O)C[NH+](Cc2cc(C)cc(OC)c2O)C1 ZINC000898147307 584086928 /nfs/dbraw/zinc/08/69/28/584086928.db2.gz OBYGJMHDUWKFTB-UHFFFAOYSA-N 1 2 247.294 0.889 20 30 BCEDLO C#CC1(O)C[NH+](C[C@@H](OC)[C@@H](C)CC)C1 ZINC000898145396 584087187 /nfs/dbraw/zinc/08/71/87/584087187.db2.gz ZNTFADWQVQWFGG-WDEREUQCSA-N 1 2 211.305 0.727 20 30 BCEDLO C=C(C)[C@@H](CO)[N@@H+]1CCO[C@H](C(F)F)C1 ZINC000801565184 584127851 /nfs/dbraw/zinc/12/78/51/584127851.db2.gz YRTSKCVKNQJSGD-BDAKNGLRSA-N 1 2 221.247 0.889 20 30 BCEDLO C=C(C)[C@@H](CO)[N@H+]1CCO[C@H](C(F)F)C1 ZINC000801565184 584127852 /nfs/dbraw/zinc/12/78/52/584127852.db2.gz YRTSKCVKNQJSGD-BDAKNGLRSA-N 1 2 221.247 0.889 20 30 BCEDLO C[C@@H](C#N)C(=O)N[C@H]1CCC[N@H+](CCF)C1 ZINC000898494301 584140002 /nfs/dbraw/zinc/14/00/02/584140002.db2.gz KAIMVNFBGZYYSU-UWVGGRQHSA-N 1 2 227.283 0.696 20 30 BCEDLO C[C@@H](C#N)C(=O)N[C@H]1CCC[N@@H+](CCF)C1 ZINC000898494301 584140003 /nfs/dbraw/zinc/14/00/03/584140003.db2.gz KAIMVNFBGZYYSU-UWVGGRQHSA-N 1 2 227.283 0.696 20 30 BCEDLO C=C1CN(C(=O)C2([NH+]3CCOCC3)CCC2)C1 ZINC000898700100 584150355 /nfs/dbraw/zinc/15/03/55/584150355.db2.gz ZBSBGCZHNHBWRY-UHFFFAOYSA-N 1 2 236.315 0.640 20 30 BCEDLO C=C1CN(C(=O)[C@H](C)[NH+]2CCN(C)CC2)C1 ZINC000898694540 584153720 /nfs/dbraw/zinc/15/37/20/584153720.db2.gz ITCBEFJITJBEAO-NSHDSACASA-N 1 2 223.320 0.021 20 30 BCEDLO C=CCOCC(=O)NCC(C)(C)n1cc[nH+]c1 ZINC000898901894 584164997 /nfs/dbraw/zinc/16/49/97/584164997.db2.gz IBOGLMSKMPIDSX-UHFFFAOYSA-N 1 2 237.303 0.937 20 30 BCEDLO CCn1c[nH+]c(/C=C/C(=O)c2cnn(C)n2)c1 ZINC000899380716 584209423 /nfs/dbraw/zinc/20/94/23/584209423.db2.gz RKTCVIGYWPCJQI-SNAWJCMRSA-N 1 2 231.259 0.928 20 30 BCEDLO C=C1C[NH+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC000899900143 584248890 /nfs/dbraw/zinc/24/88/90/584248890.db2.gz JIMJFZJGEXLIFC-SNVBAGLBSA-N 1 2 238.247 0.024 20 30 BCEDLO C=C1C[NH+](C[C@H](O)CC2(C#N)CCOCC2)C1 ZINC000899900250 584248928 /nfs/dbraw/zinc/24/89/28/584248928.db2.gz MXKFOFYNFRMIJG-GFCCVEGCSA-N 1 2 236.315 0.930 20 30 BCEDLO C#CCNC(=O)/C=C(\C)C[NH+]1CCOCC1 ZINC000899974630 584261084 /nfs/dbraw/zinc/26/10/84/584261084.db2.gz AFMOLAMNLIJFKF-PKNBQFBNSA-N 1 2 222.288 0.014 20 30 BCEDLO C=CCC[C@@H]1NC(=O)N(Cc2cn(C)c[nH+]2)C1=O ZINC000900158157 584280501 /nfs/dbraw/zinc/28/05/01/584280501.db2.gz QBNSDGSSLWVWIW-JTQLQIEISA-N 1 2 248.286 0.807 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)c2cnc(C)n2C)CC1 ZINC000900690958 584341860 /nfs/dbraw/zinc/34/18/60/584341860.db2.gz UEXQWNKBWFHCRO-UHFFFAOYSA-N 1 2 246.314 0.120 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)/C=C(\C)Cl)CC1 ZINC000900689932 584342181 /nfs/dbraw/zinc/34/21/81/584342181.db2.gz NJMBNFXBENJXPM-MDZDMXLPSA-N 1 2 226.707 0.906 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@@H](C)[C@H](O)CC)CC1 ZINC000900689895 584342256 /nfs/dbraw/zinc/34/22/56/584342256.db2.gz MPKMUUMTJFWDTC-NWDGAFQWSA-N 1 2 238.331 0.171 20 30 BCEDLO C#CCCNC(=O)CNc1cccc[nH+]1 ZINC000900709820 584343957 /nfs/dbraw/zinc/34/39/57/584343957.db2.gz NSOBXJURRQELSU-UHFFFAOYSA-N 1 2 203.245 0.633 20 30 BCEDLO C#CCN(CC#CC)C(=O)CNc1cccc[nH+]1 ZINC000900854979 584358118 /nfs/dbraw/zinc/35/81/18/584358118.db2.gz NLBQRWXTGVXOJS-UHFFFAOYSA-N 1 2 241.294 0.979 20 30 BCEDLO CC(=[NH+]NC1CCOCC1)c1c[nH]c(N)n1 ZINC000901199021 584398390 /nfs/dbraw/zinc/39/83/90/584398390.db2.gz SBRPWSWBARPZGW-UHFFFAOYSA-N 1 2 223.280 0.485 20 30 BCEDLO CCn1c[nH+]c(CN=Nc2nc[nH]n2)c1 ZINC000901239487 584406235 /nfs/dbraw/zinc/40/62/35/584406235.db2.gz QOSJQZNAUFEXRF-UHFFFAOYSA-N 1 2 205.225 0.467 20 30 BCEDLO c1cnn([NH+]=C2CCO[C@@]23CCOC3)c1 ZINC000901267685 584418278 /nfs/dbraw/zinc/41/82/78/584418278.db2.gz MJPCVXNYLPPZBX-SNVBAGLBSA-N 1 2 207.233 0.667 20 30 BCEDLO CC(=[NH+]N[C@@H]1CCCC[C@H]1O)c1c[nH]c(N)n1 ZINC000901332693 584425386 /nfs/dbraw/zinc/42/53/86/584425386.db2.gz KNECTJLTBVQLHR-PSASIEDQSA-N 1 2 237.307 0.609 20 30 BCEDLO N#C[C@H]1CSCCN1C(=O)Cc1c[nH+]c[nH]1 ZINC000901322990 584430334 /nfs/dbraw/zinc/43/03/34/584430334.db2.gz MQMAQAVCFPOWHF-VIFPVBQESA-N 1 2 236.300 0.420 20 30 BCEDLO CCn1c[nH+]cc1/C=C/C(=O)c1cn(C)nn1 ZINC000901515240 584461659 /nfs/dbraw/zinc/46/16/59/584461659.db2.gz ADCRHADCODYWRN-SNAWJCMRSA-N 1 2 231.259 0.928 20 30 BCEDLO C=CC[C@@H]([NH2+]CC[C@H]1CNC(=O)C1)C(=O)OC ZINC000901594443 584465595 /nfs/dbraw/zinc/46/55/95/584465595.db2.gz AXZSIHCJIBRYLW-NXEZZACHSA-N 1 2 240.303 0.220 20 30 BCEDLO C=C[C@@H]([NH2+]CC1CC2(C1)OCCO2)C(=O)OC ZINC000901607560 584469461 /nfs/dbraw/zinc/46/94/61/584469461.db2.gz PIHJIHZHJUROQH-SNVBAGLBSA-N 1 2 241.287 0.457 20 30 BCEDLO C#CCC[NH+]1CCN(C(=O)c2cccnn2)CC1 ZINC000859003854 588990097 /nfs/dbraw/zinc/99/00/97/588990097.db2.gz VYDFLXILWNSNGC-UHFFFAOYSA-N 1 2 244.298 0.258 20 30 BCEDLO N#CC1CC[NH+](CN2C[C@H]3C[C@H]3C2=O)CC1 ZINC000902090606 584524628 /nfs/dbraw/zinc/52/46/28/584524628.db2.gz WDZOBCQUKDETEY-GHMZBOCLSA-N 1 2 219.288 0.658 20 30 BCEDLO C=CC[N@@H+](C)CN1CC[C@H](CCOC)C1=O ZINC000902229266 584542047 /nfs/dbraw/zinc/54/20/47/584542047.db2.gz QHONTDWNRFSQNX-LLVKDONJSA-N 1 2 226.320 0.947 20 30 BCEDLO C=CC[N@H+](C)CN1CC[C@H](CCOC)C1=O ZINC000902229266 584542049 /nfs/dbraw/zinc/54/20/49/584542049.db2.gz QHONTDWNRFSQNX-LLVKDONJSA-N 1 2 226.320 0.947 20 30 BCEDLO C#CC[N@H+]1CCC[C@@H](NC(=O)c2nccs2)C1 ZINC000902729633 584661831 /nfs/dbraw/zinc/66/18/31/584661831.db2.gz KJDCGACSHAFJCN-SNVBAGLBSA-N 1 2 249.339 0.971 20 30 BCEDLO C#CC[N@@H+]1CCC[C@@H](NC(=O)c2nccs2)C1 ZINC000902729633 584661834 /nfs/dbraw/zinc/66/18/34/584661834.db2.gz KJDCGACSHAFJCN-SNVBAGLBSA-N 1 2 249.339 0.971 20 30 BCEDLO C#CC[N@H+]1CCC[C@H](NC(=O)c2nc(C)no2)C1 ZINC000902729730 584662000 /nfs/dbraw/zinc/66/20/00/584662000.db2.gz MKRZBHNLYHEZEN-JTQLQIEISA-N 1 2 248.286 0.205 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H](NC(=O)c2nc(C)no2)C1 ZINC000902729730 584662001 /nfs/dbraw/zinc/66/20/01/584662001.db2.gz MKRZBHNLYHEZEN-JTQLQIEISA-N 1 2 248.286 0.205 20 30 BCEDLO C#CC[N@H+]1CCC[C@@H](NC(=O)C(C)(F)F)C1 ZINC000902729326 584662025 /nfs/dbraw/zinc/66/20/25/584662025.db2.gz HIJKIBXGKSZHFV-SECBINFHSA-N 1 2 230.258 0.855 20 30 BCEDLO C#CC[N@@H+]1CCC[C@@H](NC(=O)C(C)(F)F)C1 ZINC000902729326 584662026 /nfs/dbraw/zinc/66/20/26/584662026.db2.gz HIJKIBXGKSZHFV-SECBINFHSA-N 1 2 230.258 0.855 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NCc1cocn1 ZINC000730843125 584917734 /nfs/dbraw/zinc/91/77/34/584917734.db2.gz MALDXEZHWCRBPK-NSHDSACASA-N 1 2 233.271 0.388 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NCc1cocn1 ZINC000730843125 584917735 /nfs/dbraw/zinc/91/77/35/584917735.db2.gz MALDXEZHWCRBPK-NSHDSACASA-N 1 2 233.271 0.388 20 30 BCEDLO CC[N@@H+](CC(=O)NC)C[C@H](C#N)CCC#N ZINC000732921657 584941859 /nfs/dbraw/zinc/94/18/59/584941859.db2.gz AEDOVRMCHHJPKB-JTQLQIEISA-N 1 2 222.292 0.498 20 30 BCEDLO CC[N@H+](CC(=O)NC)C[C@H](C#N)CCC#N ZINC000732921657 584941860 /nfs/dbraw/zinc/94/18/60/584941860.db2.gz AEDOVRMCHHJPKB-JTQLQIEISA-N 1 2 222.292 0.498 20 30 BCEDLO C#CCNC(=O)C[N@H+]1CCOC[C@@H]1CC(C)C ZINC000733796594 584953404 /nfs/dbraw/zinc/95/34/04/584953404.db2.gz GNHBRLYUVXLSOU-LBPRGKRZSA-N 1 2 238.331 0.483 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1CCOC[C@@H]1CC(C)C ZINC000733796594 584953405 /nfs/dbraw/zinc/95/34/05/584953405.db2.gz GNHBRLYUVXLSOU-LBPRGKRZSA-N 1 2 238.331 0.483 20 30 BCEDLO CCn1cc(C[N@H+](C)CC(=O)NCCC#N)cn1 ZINC000733796107 584953508 /nfs/dbraw/zinc/95/35/08/584953508.db2.gz OUNMZKMDBSVDIN-UHFFFAOYSA-N 1 2 249.318 0.365 20 30 BCEDLO CCn1cc(C[N@@H+](C)CC(=O)NCCC#N)cn1 ZINC000733796107 584953509 /nfs/dbraw/zinc/95/35/09/584953509.db2.gz OUNMZKMDBSVDIN-UHFFFAOYSA-N 1 2 249.318 0.365 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)C2=COCC2)CC1 ZINC000734129600 584958870 /nfs/dbraw/zinc/95/88/70/584958870.db2.gz XKWFWFAUKQTREM-UHFFFAOYSA-N 1 2 220.272 0.068 20 30 BCEDLO CC[C@H]1COCC[N@@H+]1CC(=O)NCCC#N ZINC000734489269 584963437 /nfs/dbraw/zinc/96/34/37/584963437.db2.gz SNWGNMPXBSTUSK-JTQLQIEISA-N 1 2 225.292 0.127 20 30 BCEDLO CC[C@H]1COCC[N@H+]1CC(=O)NCCC#N ZINC000734489269 584963438 /nfs/dbraw/zinc/96/34/38/584963438.db2.gz SNWGNMPXBSTUSK-JTQLQIEISA-N 1 2 225.292 0.127 20 30 BCEDLO CC(=NOCC(N)=O)c1ccc(C)[nH+]c1C ZINC000814893180 585000271 /nfs/dbraw/zinc/00/02/71/585000271.db2.gz GSYZSFVMLVQLQF-UHFFFAOYSA-N 1 2 221.260 0.924 20 30 BCEDLO C#CCC[NH+]1CCN(C(=O)c2nonc2C)CC1 ZINC000736673014 585009358 /nfs/dbraw/zinc/00/93/58/585009358.db2.gz STPBYCRTTSHVDL-UHFFFAOYSA-N 1 2 248.286 0.159 20 30 BCEDLO CCC(C)(C)NC(=O)[C@@H](C)O[NH+]=C(N)CCO ZINC000121343106 585067696 /nfs/dbraw/zinc/06/76/96/585067696.db2.gz YZCIHSRKISZWSR-MRVPVSSYSA-N 1 2 245.323 0.351 20 30 BCEDLO C#CC[C@H]([NH2+][C@@H](C)CCOC)C(=O)OC ZINC000839170170 585096016 /nfs/dbraw/zinc/09/60/16/585096016.db2.gz YRGQMBADDGYYCD-UWVGGRQHSA-N 1 2 213.277 0.566 20 30 BCEDLO C#CCCCNC(=O)N[C@@H](C)Cn1cc[nH+]c1 ZINC000742712651 585130518 /nfs/dbraw/zinc/13/05/18/585130518.db2.gz XSBJNEPBIWLVMO-NSHDSACASA-N 1 2 234.303 0.984 20 30 BCEDLO C#CCC[NH+]1CCN(C(=O)c2ncccn2)CC1 ZINC000743318903 585135047 /nfs/dbraw/zinc/13/50/47/585135047.db2.gz FMDFYKBFQVAEMS-UHFFFAOYSA-N 1 2 244.298 0.258 20 30 BCEDLO C#CC[N@@H+](CC#CC)CC(=O)N1CCO[C@@H](C)C1 ZINC000743854700 585141164 /nfs/dbraw/zinc/14/11/64/585141164.db2.gz JLFJQPQUTYSLGX-ZDUSSCGKSA-N 1 2 248.326 0.192 20 30 BCEDLO C#CC[N@H+](CC#CC)CC(=O)N1CCO[C@@H](C)C1 ZINC000743854700 585141165 /nfs/dbraw/zinc/14/11/65/585141165.db2.gz JLFJQPQUTYSLGX-ZDUSSCGKSA-N 1 2 248.326 0.192 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)COCCC=C)CC1 ZINC000744418996 585150503 /nfs/dbraw/zinc/15/05/03/585150503.db2.gz DKAXFMPPJYQWOT-UHFFFAOYSA-N 1 2 236.315 0.357 20 30 BCEDLO O=C(NO)c1ccc(-n2cc[nH+]c2)cc1 ZINC000746263572 585166759 /nfs/dbraw/zinc/16/67/59/585166759.db2.gz HUUAKBHBMPUWAX-UHFFFAOYSA-N 1 2 203.201 0.991 20 30 BCEDLO CC#CCN1CC[NH+](CC[S@@](C)=O)CC1 ZINC000746472892 585168274 /nfs/dbraw/zinc/16/82/74/585168274.db2.gz HQOMUXKZFUKSJF-OAHLLOKOSA-N 1 2 228.361 0.006 20 30 BCEDLO C=C(C)COC(=O)[C@H]1C[N@H+](CC)CCO1 ZINC000748453950 585193066 /nfs/dbraw/zinc/19/30/66/585193066.db2.gz BHIYKNSTZCDHKJ-SNVBAGLBSA-N 1 2 213.277 0.826 20 30 BCEDLO C=C(C)COC(=O)[C@H]1C[N@@H+](CC)CCO1 ZINC000748453950 585193067 /nfs/dbraw/zinc/19/30/67/585193067.db2.gz BHIYKNSTZCDHKJ-SNVBAGLBSA-N 1 2 213.277 0.826 20 30 BCEDLO CC[N@@H+]1CCO[C@@H](C(=O)O[C@@H](C)C#N)C1 ZINC000748454651 585193084 /nfs/dbraw/zinc/19/30/84/585193084.db2.gz DSRHUUCBDHHJJA-DTWKUNHWSA-N 1 2 212.249 0.162 20 30 BCEDLO CC[N@H+]1CCO[C@@H](C(=O)O[C@@H](C)C#N)C1 ZINC000748454651 585193085 /nfs/dbraw/zinc/19/30/85/585193085.db2.gz DSRHUUCBDHHJJA-DTWKUNHWSA-N 1 2 212.249 0.162 20 30 BCEDLO CN(CC#N)C(=O)c1ccnc(-n2cc[nH+]c2)c1 ZINC000748545757 585193819 /nfs/dbraw/zinc/19/38/19/585193819.db2.gz FLHVNFUIESJXLT-UHFFFAOYSA-N 1 2 241.254 0.863 20 30 BCEDLO C#CC[N@@H+](CC)CC(=O)Nc1ccon1 ZINC000749155461 585199866 /nfs/dbraw/zinc/19/98/66/585199866.db2.gz RRQXLVGLRLKFFI-UHFFFAOYSA-N 1 2 207.233 0.568 20 30 BCEDLO C#CC[N@H+](CC)CC(=O)Nc1ccon1 ZINC000749155461 585199867 /nfs/dbraw/zinc/19/98/67/585199867.db2.gz RRQXLVGLRLKFFI-UHFFFAOYSA-N 1 2 207.233 0.568 20 30 BCEDLO C#CC[N@@H+](CC)CCS(=O)(=O)CCC ZINC000749154679 585199898 /nfs/dbraw/zinc/19/98/98/585199898.db2.gz HAXZUIZZONKEOS-UHFFFAOYSA-N 1 2 217.334 0.766 20 30 BCEDLO C#CC[N@H+](CC)CCS(=O)(=O)CCC ZINC000749154679 585199899 /nfs/dbraw/zinc/19/98/99/585199899.db2.gz HAXZUIZZONKEOS-UHFFFAOYSA-N 1 2 217.334 0.766 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)C[C@H](O)CCC)CC1 ZINC000750316550 585213067 /nfs/dbraw/zinc/21/30/67/585213067.db2.gz XWFZHLCQJMWASJ-GFCCVEGCSA-N 1 2 238.331 0.315 20 30 BCEDLO C=C(Cl)CN1CC[NH+](C(C)(C)C(N)=O)CC1 ZINC000750983209 585223207 /nfs/dbraw/zinc/22/32/07/585223207.db2.gz IIHLLKLVOWTLNP-UHFFFAOYSA-N 1 2 245.754 0.620 20 30 BCEDLO C#CCOCCNC(=O)Nc1cc[nH+]cc1C ZINC000752773351 585249930 /nfs/dbraw/zinc/24/99/30/585249930.db2.gz KUZOGTFVTZJSQR-UHFFFAOYSA-N 1 2 233.271 0.583 20 30 BCEDLO C#CCOCCNC(=O)Nc1cc(C)[nH+]cc1C ZINC000752772457 585249983 /nfs/dbraw/zinc/24/99/83/585249983.db2.gz DMAHPCPRXUYREP-UHFFFAOYSA-N 1 2 247.298 0.892 20 30 BCEDLO C#CC(=O)NCCc1cn2ccccc2[nH+]1 ZINC000753907384 585271492 /nfs/dbraw/zinc/27/14/92/585271492.db2.gz LAMDFYFJXLPLHR-UHFFFAOYSA-N 1 2 213.240 0.626 20 30 BCEDLO C#CC(=O)NCc1cc[nH+]c(N2CCCC2)c1 ZINC000753910590 585271972 /nfs/dbraw/zinc/27/19/72/585271972.db2.gz NRARUYQYJRSZGI-UHFFFAOYSA-N 1 2 229.283 0.931 20 30 BCEDLO C#CC(=O)NCc1ccc(N(C)C)[nH+]c1 ZINC000753939685 585272498 /nfs/dbraw/zinc/27/24/98/585272498.db2.gz PPGMGVBGUDIXRJ-UHFFFAOYSA-N 1 2 203.245 0.397 20 30 BCEDLO CC[N@H+](CC(=O)NCCC#N)Cc1ccncc1 ZINC000754052388 585276536 /nfs/dbraw/zinc/27/65/36/585276536.db2.gz VLEQQVYQPYOVIO-UHFFFAOYSA-N 1 2 246.314 0.933 20 30 BCEDLO CC[N@@H+](CC(=O)NCCC#N)Cc1ccncc1 ZINC000754052388 585276537 /nfs/dbraw/zinc/27/65/37/585276537.db2.gz VLEQQVYQPYOVIO-UHFFFAOYSA-N 1 2 246.314 0.933 20 30 BCEDLO C#CC(=O)N1CC[C@@H](C)[C@@H](n2cc[nH+]c2)C1 ZINC000754077099 585277643 /nfs/dbraw/zinc/27/76/43/585277643.db2.gz WAMAHRVXOJYICC-MNOVXSKESA-N 1 2 217.272 0.926 20 30 BCEDLO Cc1[nH]c[nH+]c1C=NNc1nc(C)cc(=O)[nH]1 ZINC000755457010 585299892 /nfs/dbraw/zinc/29/98/92/585299892.db2.gz XMUYNXYYKXBPJM-UHFFFAOYSA-N 1 2 232.247 0.968 20 30 BCEDLO Cc1[nH]c[nH+]c1C=NN1C(=S)N=NC1C ZINC000755511929 585301128 /nfs/dbraw/zinc/30/11/28/585301128.db2.gz ZELMFSWVMQALSS-UHFFFAOYSA-N 1 2 222.277 0.789 20 30 BCEDLO CCCNC(=S)NN=Cc1c[nH+]cn1C ZINC000755586568 585301675 /nfs/dbraw/zinc/30/16/75/585301675.db2.gz JNXKJZPEARSBBD-UHFFFAOYSA-N 1 2 225.321 0.628 20 30 BCEDLO Cc1[nH+]c[nH]c1CN=Nc1nccn(C)c1=O ZINC000755754937 585305612 /nfs/dbraw/zinc/30/56/12/585305612.db2.gz HRBXWCQRSYQOTL-UHFFFAOYSA-N 1 2 232.247 0.258 20 30 BCEDLO C#CCOCCC(=O)NCCCCn1cc[nH+]c1 ZINC000755906382 585309992 /nfs/dbraw/zinc/30/99/92/585309992.db2.gz XDYLOTBSNWGVIL-UHFFFAOYSA-N 1 2 249.314 0.819 20 30 BCEDLO C#CCOCC[N@@H+](C)CCS(=O)(=O)CC ZINC000839532519 585324873 /nfs/dbraw/zinc/32/48/73/585324873.db2.gz TZCKYYHHVNLQDF-UHFFFAOYSA-N 1 2 233.333 0.003 20 30 BCEDLO C#CCOCC[N@H+](C)CCS(=O)(=O)CC ZINC000839532519 585324874 /nfs/dbraw/zinc/32/48/74/585324874.db2.gz TZCKYYHHVNLQDF-UHFFFAOYSA-N 1 2 233.333 0.003 20 30 BCEDLO CCC#C[C@@H](C)[N@H+](C)CCS(C)(=O)=O ZINC000757658524 585344066 /nfs/dbraw/zinc/34/40/66/585344066.db2.gz YHQFJTPHPCMEQI-SNVBAGLBSA-N 1 2 217.334 0.765 20 30 BCEDLO CCC#C[C@@H](C)[N@@H+](C)CCS(C)(=O)=O ZINC000757658524 585344067 /nfs/dbraw/zinc/34/40/67/585344067.db2.gz YHQFJTPHPCMEQI-SNVBAGLBSA-N 1 2 217.334 0.765 20 30 BCEDLO C#CCNC(=S)N(C)CCCn1cc[nH+]c1 ZINC000758253744 585353038 /nfs/dbraw/zinc/35/30/38/585353038.db2.gz YNYGKAUXMRURAA-UHFFFAOYSA-N 1 2 236.344 0.713 20 30 BCEDLO C[C@@H](C#N)OC(=O)[C@H](C)[NH+]1CCSCC1 ZINC000759808272 585380787 /nfs/dbraw/zinc/38/07/87/585380787.db2.gz FESKLVJTBJPYSB-IUCAKERBSA-N 1 2 228.317 0.879 20 30 BCEDLO Fc1cnc(N=NCc2c[nH+]c[nH]2)nc1 ZINC000760254258 585387598 /nfs/dbraw/zinc/38/75/98/585387598.db2.gz NJCKCRYVOQEKAW-UHFFFAOYSA-N 1 2 206.184 0.785 20 30 BCEDLO Fc1cnc(N=NCc2c[nH]c[nH+]2)nc1 ZINC000760254258 585387599 /nfs/dbraw/zinc/38/75/99/585387599.db2.gz NJCKCRYVOQEKAW-UHFFFAOYSA-N 1 2 206.184 0.785 20 30 BCEDLO C#CCC[N@H+]1CCSC[C@H]1C(=O)OCC ZINC000760821546 585398064 /nfs/dbraw/zinc/39/80/64/585398064.db2.gz UTZIBHUBWWDMIK-JTQLQIEISA-N 1 2 227.329 0.990 20 30 BCEDLO C#CCC[N@@H+]1CCSC[C@H]1C(=O)OCC ZINC000760821546 585398065 /nfs/dbraw/zinc/39/80/65/585398065.db2.gz UTZIBHUBWWDMIK-JTQLQIEISA-N 1 2 227.329 0.990 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@@H+]1CCN(C)[C@H](C)C1 ZINC000761074536 585405493 /nfs/dbraw/zinc/40/54/93/585405493.db2.gz XGBJGWNFDQQURN-GHMZBOCLSA-N 1 2 225.336 0.313 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@H+]1CCN(C)[C@H](C)C1 ZINC000761074536 585405494 /nfs/dbraw/zinc/40/54/94/585405494.db2.gz XGBJGWNFDQQURN-GHMZBOCLSA-N 1 2 225.336 0.313 20 30 BCEDLO N#CCCNC(=O)C[N@@H+]1CCOC[C@H]1C1CC1 ZINC000761121352 585410458 /nfs/dbraw/zinc/41/04/58/585410458.db2.gz FVELRONMJBOCAC-NSHDSACASA-N 1 2 237.303 0.127 20 30 BCEDLO N#CCCNC(=O)C[N@H+]1CCOC[C@H]1C1CC1 ZINC000761121352 585410459 /nfs/dbraw/zinc/41/04/59/585410459.db2.gz FVELRONMJBOCAC-NSHDSACASA-N 1 2 237.303 0.127 20 30 BCEDLO Cc1cc(=O)nc(NN=C2C[C@H](C)[N@@H+](C)C2)[nH]1 ZINC000761791480 585418699 /nfs/dbraw/zinc/41/86/99/585418699.db2.gz HKOUFTSRKBOWLO-QMMMGPOBSA-N 1 2 235.291 0.983 20 30 BCEDLO Cc1cc(=O)nc(NN=C2C[C@H](C)[N@H+](C)C2)[nH]1 ZINC000761791480 585418700 /nfs/dbraw/zinc/41/87/00/585418700.db2.gz HKOUFTSRKBOWLO-QMMMGPOBSA-N 1 2 235.291 0.983 20 30 BCEDLO COCC#CC[N@@H+]1CC[C@](F)(C(=O)OC)C1 ZINC000762925959 585439731 /nfs/dbraw/zinc/43/97/31/585439731.db2.gz LBNMZNDENIWKNA-LLVKDONJSA-N 1 2 229.251 0.223 20 30 BCEDLO COCC#CC[N@H+]1CC[C@](F)(C(=O)OC)C1 ZINC000762925959 585439732 /nfs/dbraw/zinc/43/97/32/585439732.db2.gz LBNMZNDENIWKNA-LLVKDONJSA-N 1 2 229.251 0.223 20 30 BCEDLO C[C@H]1[N@H+](CC(=O)NCCC#N)CCOC1(C)C ZINC000763418700 585447981 /nfs/dbraw/zinc/44/79/81/585447981.db2.gz KYPMRRBFMSDGSC-SNVBAGLBSA-N 1 2 239.319 0.516 20 30 BCEDLO C[C@H]1[N@@H+](CC(=O)NCCC#N)CCOC1(C)C ZINC000763418700 585447982 /nfs/dbraw/zinc/44/79/82/585447982.db2.gz KYPMRRBFMSDGSC-SNVBAGLBSA-N 1 2 239.319 0.516 20 30 BCEDLO COc1nccnc1N=NCc1[nH]cc[nH+]1 ZINC000763421778 585448246 /nfs/dbraw/zinc/44/82/46/585448246.db2.gz JMKHNOGGGHMFSB-UHFFFAOYSA-N 1 2 218.220 0.654 20 30 BCEDLO C[C@H]1OCC[N@H+](CC(=O)NCCC#N)[C@H]1C ZINC000766107396 585497659 /nfs/dbraw/zinc/49/76/59/585497659.db2.gz BUIPWXGTPFWPAD-VHSXEESVSA-N 1 2 225.292 0.125 20 30 BCEDLO C[C@H]1OCC[N@@H+](CC(=O)NCCC#N)[C@H]1C ZINC000766107396 585497660 /nfs/dbraw/zinc/49/76/60/585497660.db2.gz BUIPWXGTPFWPAD-VHSXEESVSA-N 1 2 225.292 0.125 20 30 BCEDLO N#CC1(CNC(=O)CNc2cccc[nH+]2)CC1 ZINC000770221732 585571973 /nfs/dbraw/zinc/57/19/73/585571973.db2.gz FQNZRWFPDXDFPR-UHFFFAOYSA-N 1 2 230.271 0.913 20 30 BCEDLO C#CCC[NH+]1CCN(C(=O)c2nccs2)CC1 ZINC000770278106 585572439 /nfs/dbraw/zinc/57/24/39/585572439.db2.gz ISXCXEDGKXMFGZ-UHFFFAOYSA-N 1 2 249.339 0.924 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@](C)(O)CCC)CC1 ZINC000770969480 585585964 /nfs/dbraw/zinc/58/59/64/585585964.db2.gz QOICLXQCCHNIGG-CYBMUJFWSA-N 1 2 238.331 0.315 20 30 BCEDLO CNC(=S)NN=Cc1cccc2[nH+]ccn21 ZINC000771099673 585590276 /nfs/dbraw/zinc/59/02/76/585590276.db2.gz UBJZGLZJGTZUNC-UHFFFAOYSA-N 1 2 233.300 0.762 20 30 BCEDLO OCCCNN=Cc1cccc2[nH+]ccn21 ZINC000771101712 585590573 /nfs/dbraw/zinc/59/05/73/585590573.db2.gz WLVINVFYBVABGB-UHFFFAOYSA-N 1 2 218.260 0.640 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@@H](OC)C(C)C)CC1 ZINC000771134380 585591262 /nfs/dbraw/zinc/59/12/62/585591262.db2.gz CADQIGBTMSKRAJ-LBPRGKRZSA-N 1 2 238.331 0.435 20 30 BCEDLO C=CC[N@@H+](CN1CC(=O)N(CC)C1=O)C1CC1 ZINC000771642620 585598222 /nfs/dbraw/zinc/59/82/22/585598222.db2.gz TVEIENKPSUHPSW-UHFFFAOYSA-N 1 2 237.303 0.878 20 30 BCEDLO C=CC[N@H+](CN1CC(=O)N(CC)C1=O)C1CC1 ZINC000771642620 585598223 /nfs/dbraw/zinc/59/82/23/585598223.db2.gz TVEIENKPSUHPSW-UHFFFAOYSA-N 1 2 237.303 0.878 20 30 BCEDLO N#CCSCC(=O)OCCn1cc[nH+]c1 ZINC000771902798 585604004 /nfs/dbraw/zinc/60/40/04/585604004.db2.gz DPOVPFGIPKRNIP-UHFFFAOYSA-N 1 2 225.273 0.683 20 30 BCEDLO C#CC[NH+]1CCC(C(=O)OCC(=O)CC)CC1 ZINC000772108507 585608733 /nfs/dbraw/zinc/60/87/33/585608733.db2.gz FACVQBVGKWWPPV-UHFFFAOYSA-N 1 2 237.299 0.854 20 30 BCEDLO C=CCCOC(=O)[C@@H]1C[N@H+](CC)CCO1 ZINC000805471411 585623988 /nfs/dbraw/zinc/62/39/88/585623988.db2.gz IXNARYSFCROGNA-JTQLQIEISA-N 1 2 213.277 0.826 20 30 BCEDLO C=CCCOC(=O)[C@@H]1C[N@@H+](CC)CCO1 ZINC000805471411 585623989 /nfs/dbraw/zinc/62/39/89/585623989.db2.gz IXNARYSFCROGNA-JTQLQIEISA-N 1 2 213.277 0.826 20 30 BCEDLO N#C[C@@H](NC(=O)[C@H]1CCc2[nH+]ccn2C1)C1CC1 ZINC000776649665 585702807 /nfs/dbraw/zinc/70/28/07/585702807.db2.gz JRLGVMTUOKOBFN-WDEREUQCSA-N 1 2 244.298 0.864 20 30 BCEDLO C[C@@H]1CC(NC(=O)Cn2cc[nH+]c2)=NO1 ZINC000777435085 585711967 /nfs/dbraw/zinc/71/19/67/585711967.db2.gz CJQGIHQTTVLMSQ-SSDOTTSWSA-N 1 2 208.221 0.122 20 30 BCEDLO C#C[C@H](C)NC(=O)N[C@@H]1CCn2cc[nH+]c2C1 ZINC000777637137 585717546 /nfs/dbraw/zinc/71/75/46/585717546.db2.gz GPUFHHZYYBSTPK-VHSXEESVSA-N 1 2 232.287 0.519 20 30 BCEDLO C#CCNC(=O)C[N@H+](Cc1ccccn1)C1CC1 ZINC000780024377 585771566 /nfs/dbraw/zinc/77/15/66/585771566.db2.gz NZQYMKWJKKILHM-UHFFFAOYSA-N 1 2 243.310 0.795 20 30 BCEDLO C#CCNC(=O)C[N@@H+](Cc1ccccn1)C1CC1 ZINC000780024377 585771567 /nfs/dbraw/zinc/77/15/67/585771567.db2.gz NZQYMKWJKKILHM-UHFFFAOYSA-N 1 2 243.310 0.795 20 30 BCEDLO N#CCC[C@H](C#N)C[N@H+]1C[C@H]2C[C@@]2(CO)C1 ZINC000782616434 585822369 /nfs/dbraw/zinc/82/23/69/585822369.db2.gz IZABLEUXYOGPKP-UTUOFQBUSA-N 1 2 219.288 0.744 20 30 BCEDLO N#CCC[C@H](C#N)C[N@@H+]1C[C@H]2C[C@@]2(CO)C1 ZINC000782616434 585822370 /nfs/dbraw/zinc/82/23/70/585822370.db2.gz IZABLEUXYOGPKP-UTUOFQBUSA-N 1 2 219.288 0.744 20 30 BCEDLO C[C@@H]1C[N@H+](CC(=O)NCCC#N)[C@@H](C)[C@@H](C)O1 ZINC000782622564 585822954 /nfs/dbraw/zinc/82/29/54/585822954.db2.gz PMYKQVBDILLDRC-OUAUKWLOSA-N 1 2 239.319 0.514 20 30 BCEDLO C[C@@H]1C[N@@H+](CC(=O)NCCC#N)[C@@H](C)[C@@H](C)O1 ZINC000782622564 585822955 /nfs/dbraw/zinc/82/29/55/585822955.db2.gz PMYKQVBDILLDRC-OUAUKWLOSA-N 1 2 239.319 0.514 20 30 BCEDLO C#CCOCCNc1nc(N(C)C)nc(C)[nH+]1 ZINC000784237017 585853371 /nfs/dbraw/zinc/85/33/71/585853371.db2.gz RIPLZRKCMAVMEW-UHFFFAOYSA-N 1 2 235.291 0.308 20 30 BCEDLO C#CCOCCNc1nc(C)[nH+]c(N(C)C)n1 ZINC000784237017 585853372 /nfs/dbraw/zinc/85/33/72/585853372.db2.gz RIPLZRKCMAVMEW-UHFFFAOYSA-N 1 2 235.291 0.308 20 30 BCEDLO C#CCOCCNC(=O)CCCn1cc[nH+]c1 ZINC000784595439 585864199 /nfs/dbraw/zinc/86/41/99/585864199.db2.gz NFKITMHBZRXODK-UHFFFAOYSA-N 1 2 235.287 0.429 20 30 BCEDLO C#CCOCCNC(=O)CCn1cc[nH+]c1 ZINC000784606306 585864547 /nfs/dbraw/zinc/86/45/47/585864547.db2.gz OTRZUDKQHIXFLN-UHFFFAOYSA-N 1 2 221.260 0.039 20 30 BCEDLO COC[C@H](C#N)OC(=O)[C@@H]1CCCC[N@@H+]1C ZINC000785330416 585872762 /nfs/dbraw/zinc/87/27/62/585872762.db2.gz AXCPLOGPXRSZSF-UWVGGRQHSA-N 1 2 226.276 0.552 20 30 BCEDLO COC[C@H](C#N)OC(=O)[C@@H]1CCCC[N@H+]1C ZINC000785330416 585872763 /nfs/dbraw/zinc/87/27/63/585872763.db2.gz AXCPLOGPXRSZSF-UWVGGRQHSA-N 1 2 226.276 0.552 20 30 BCEDLO CC[N@@H+]1CCCC[C@H]1C(=O)O[C@@H](C#N)COC ZINC000785332075 585872780 /nfs/dbraw/zinc/87/27/80/585872780.db2.gz IEANXTCDUYCXRL-QWRGUYRKSA-N 1 2 240.303 0.943 20 30 BCEDLO CC[N@H+]1CCCC[C@H]1C(=O)O[C@@H](C#N)COC ZINC000785332075 585872781 /nfs/dbraw/zinc/87/27/81/585872781.db2.gz IEANXTCDUYCXRL-QWRGUYRKSA-N 1 2 240.303 0.943 20 30 BCEDLO COC[C@H](C#N)OC(=O)[C@H]1CCCC[N@@H+]1C ZINC000785330419 585872875 /nfs/dbraw/zinc/87/28/75/585872875.db2.gz AXCPLOGPXRSZSF-VHSXEESVSA-N 1 2 226.276 0.552 20 30 BCEDLO COC[C@H](C#N)OC(=O)[C@H]1CCCC[N@H+]1C ZINC000785330419 585872876 /nfs/dbraw/zinc/87/28/76/585872876.db2.gz AXCPLOGPXRSZSF-VHSXEESVSA-N 1 2 226.276 0.552 20 30 BCEDLO C#C[C@H]([NH2+][C@@H](C)c1nnnn1C)[C@H]1CCCO1 ZINC000787301541 585906365 /nfs/dbraw/zinc/90/63/65/585906365.db2.gz BOTMQFLKFGWVFQ-LPEHRKFASA-N 1 2 235.291 0.042 20 30 BCEDLO C#C[C@H](C)NC(=O)Nc1cc[nH+]cc1C ZINC000789842867 585951497 /nfs/dbraw/zinc/95/14/97/585951497.db2.gz APHCRDBERNQHSR-VIFPVBQESA-N 1 2 203.245 0.955 20 30 BCEDLO Cn1c[nH+]cc1CN=Nc1nc2ccccn2n1 ZINC000790198845 585961238 /nfs/dbraw/zinc/96/12/38/585961238.db2.gz ZRYXUHZBAKWOLC-UHFFFAOYSA-N 1 2 241.258 0.909 20 30 BCEDLO Cn1cc[nH+]c1NN=Cc1cccc(C(N)=O)c1 ZINC000790303400 585962988 /nfs/dbraw/zinc/96/29/88/585962988.db2.gz TZCZNGSNQQHZEJ-UHFFFAOYSA-N 1 2 243.270 0.965 20 30 BCEDLO C=C(CO)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000791293941 585976288 /nfs/dbraw/zinc/97/62/88/585976288.db2.gz CTIMJIFQMOLMME-UHFFFAOYSA-N 1 2 247.298 0.279 20 30 BCEDLO C[C@H](C#N)OCC[N@H+](C)[C@H]1CC(C)(C)OC1=O ZINC000795715364 586091425 /nfs/dbraw/zinc/09/14/25/586091425.db2.gz CEGVZELKYGEJAH-ZJUUUORDSA-N 1 2 240.303 0.941 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+](C)[C@H]1CC(C)(C)OC1=O ZINC000795715364 586091426 /nfs/dbraw/zinc/09/14/26/586091426.db2.gz CEGVZELKYGEJAH-ZJUUUORDSA-N 1 2 240.303 0.941 20 30 BCEDLO Cc1ccncc1C[N@H+](C)CC(=O)NCCC#N ZINC000796509353 586105447 /nfs/dbraw/zinc/10/54/47/586105447.db2.gz LNLXVGJSNLDRER-UHFFFAOYSA-N 1 2 246.314 0.852 20 30 BCEDLO Cc1ccncc1C[N@@H+](C)CC(=O)NCCC#N ZINC000796509353 586105448 /nfs/dbraw/zinc/10/54/48/586105448.db2.gz LNLXVGJSNLDRER-UHFFFAOYSA-N 1 2 246.314 0.852 20 30 BCEDLO C=CCN1CC[C@H]([NH+]2CC(O)(C(C)C)C2)C1=O ZINC000799168309 586164760 /nfs/dbraw/zinc/16/47/60/586164760.db2.gz OBWHKGQUTJEFOG-NSHDSACASA-N 1 2 238.331 0.476 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CC[C@@H](C(=O)OC)[C@H]1C ZINC000800380240 586212124 /nfs/dbraw/zinc/21/21/24/586212124.db2.gz MRRCPLDPKZKNHL-OPRDCNLKSA-N 1 2 241.287 0.597 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CC[C@@H](C(=O)OC)[C@H]1C ZINC000800380240 586212128 /nfs/dbraw/zinc/21/21/28/586212128.db2.gz MRRCPLDPKZKNHL-OPRDCNLKSA-N 1 2 241.287 0.597 20 30 BCEDLO CC(=NN[C@H]1CCOC1)c1cn(C)c(C)[nH+]1 ZINC000800816815 586232739 /nfs/dbraw/zinc/23/27/39/586232739.db2.gz DORMDKJGWCDRBE-JTQLQIEISA-N 1 2 222.292 0.831 20 30 BCEDLO CC#CC(=O)N(C)CC[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000801285665 586252151 /nfs/dbraw/zinc/25/21/51/586252151.db2.gz WXHOUCAKGMOWPP-TXEJJXNPSA-N 1 2 238.331 0.577 20 30 BCEDLO CC#CC(=O)N(C)CC[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000801285665 586252152 /nfs/dbraw/zinc/25/21/52/586252152.db2.gz WXHOUCAKGMOWPP-TXEJJXNPSA-N 1 2 238.331 0.577 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+]1Cc2ccc(O)cc2C1 ZINC000859475111 589039991 /nfs/dbraw/zinc/03/99/91/589039991.db2.gz CMAXINCOAFPJOF-JTQLQIEISA-N 1 2 244.294 0.846 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+]1Cc2ccc(O)cc2C1 ZINC000859475111 589039992 /nfs/dbraw/zinc/03/99/92/589039992.db2.gz CMAXINCOAFPJOF-JTQLQIEISA-N 1 2 244.294 0.846 20 30 BCEDLO C[C@@H](C#N)OCC[NH+]1CCN(CC(F)F)CC1 ZINC000801916193 586276361 /nfs/dbraw/zinc/27/63/61/586276361.db2.gz UYPPHEQJNBIXMU-JTQLQIEISA-N 1 2 247.289 0.798 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1CCc2c[nH]nc2C1 ZINC000801934216 586278553 /nfs/dbraw/zinc/27/85/53/586278553.db2.gz JQVJQUGEVHQKQB-SECBINFHSA-N 1 2 220.276 0.696 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1CCc2c[nH]nc2C1 ZINC000801934216 586278555 /nfs/dbraw/zinc/27/85/55/586278555.db2.gz JQVJQUGEVHQKQB-SECBINFHSA-N 1 2 220.276 0.696 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1CCc2cn[nH]c2C1 ZINC000801934216 586278557 /nfs/dbraw/zinc/27/85/57/586278557.db2.gz JQVJQUGEVHQKQB-SECBINFHSA-N 1 2 220.276 0.696 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1CCc2cn[nH]c2C1 ZINC000801934216 586278559 /nfs/dbraw/zinc/27/85/59/586278559.db2.gz JQVJQUGEVHQKQB-SECBINFHSA-N 1 2 220.276 0.696 20 30 BCEDLO C#CCCN1CC[NH+](CCO[C@@H](C)C#N)CC1 ZINC000801936714 586280014 /nfs/dbraw/zinc/28/00/14/586280014.db2.gz XSRDDTAYOQMCEN-ZDUSSCGKSA-N 1 2 235.331 0.556 20 30 BCEDLO C[C@@H](C#N)OCC[N@@H+]1CCc2nn[nH]c2C1 ZINC000801948174 586282835 /nfs/dbraw/zinc/28/28/35/586282835.db2.gz RCHKKXCIJWZHPQ-QMMMGPOBSA-N 1 2 221.264 0.091 20 30 BCEDLO C[C@@H](C#N)OCC[N@H+]1CCc2nn[nH]c2C1 ZINC000801948174 586282836 /nfs/dbraw/zinc/28/28/36/586282836.db2.gz RCHKKXCIJWZHPQ-QMMMGPOBSA-N 1 2 221.264 0.091 20 30 BCEDLO CC[C@@](C)(C#N)C(=O)OCC[NH+]1CCOCC1 ZINC000803788053 586375503 /nfs/dbraw/zinc/37/55/03/586375503.db2.gz LRAZRBAKKMMTLA-LBPRGKRZSA-N 1 2 240.303 0.802 20 30 BCEDLO CC#CC(=O)N1C[C@H]([NH+]2CCOCC2)C[C@H]1C ZINC000804438992 586396054 /nfs/dbraw/zinc/39/60/54/586396054.db2.gz TWKAJSMJIKCYLC-VXGBXAGGSA-N 1 2 236.315 0.331 20 30 BCEDLO CCC1N=NC(=S)N1N=Cc1ccc(N)[nH+]c1 ZINC000807947661 586452825 /nfs/dbraw/zinc/45/28/25/586452825.db2.gz DZMPZFLYWJWYFR-UHFFFAOYSA-N 1 2 248.315 0.989 20 30 BCEDLO Cn1ccnc(N=NCc2ccc(N)[nH+]c2)c1=O ZINC000807975358 586453988 /nfs/dbraw/zinc/45/39/88/586453988.db2.gz QBOPYISUKIJQAB-UHFFFAOYSA-N 1 2 244.258 0.204 20 30 BCEDLO Cn1c[nH+]cc1C=NN[C@@H]1CCSC1 ZINC000807998367 586457192 /nfs/dbraw/zinc/45/71/92/586457192.db2.gz BKBWYQIURSDBEZ-MRVPVSSYSA-N 1 2 210.306 0.849 20 30 BCEDLO COc1cncc(C[NH+]2CCN(CC#N)CC2)c1 ZINC000808736022 586485952 /nfs/dbraw/zinc/48/59/52/586485952.db2.gz GLGGAMRHHYRXFS-UHFFFAOYSA-N 1 2 246.314 0.731 20 30 BCEDLO N#Cc1cccn(C[N@@H+]2C[C@@H]3C[C@H]2CS3)c1=O ZINC000840169583 586503634 /nfs/dbraw/zinc/50/36/34/586503634.db2.gz XMBZONVWXXLWJB-QWRGUYRKSA-N 1 2 247.323 0.867 20 30 BCEDLO N#Cc1cccn(C[N@H+]2C[C@@H]3C[C@H]2CS3)c1=O ZINC000840169583 586503636 /nfs/dbraw/zinc/50/36/36/586503636.db2.gz XMBZONVWXXLWJB-QWRGUYRKSA-N 1 2 247.323 0.867 20 30 BCEDLO CC(C)[N@H+](CCS(C)(=O)=O)C[C@H](O)CC#N ZINC000809577280 586507759 /nfs/dbraw/zinc/50/77/59/586507759.db2.gz XCVAFBLVBOUSFM-SNVBAGLBSA-N 1 2 248.348 0.016 20 30 BCEDLO CC(C)[N@@H+](CCS(C)(=O)=O)C[C@H](O)CC#N ZINC000809577280 586507760 /nfs/dbraw/zinc/50/77/60/586507760.db2.gz XCVAFBLVBOUSFM-SNVBAGLBSA-N 1 2 248.348 0.016 20 30 BCEDLO CON=CC(=O)N1CCC[C@H]1c1[nH]cc[nH+]1 ZINC000809746349 586517099 /nfs/dbraw/zinc/51/70/99/586517099.db2.gz UEFPLVWMYZNNBI-QMMMGPOBSA-N 1 2 222.248 0.705 20 30 BCEDLO CN(C)c1[nH+]cc(C=Nn2ccccc2=O)n1C ZINC000811646679 586562561 /nfs/dbraw/zinc/56/25/61/586562561.db2.gz HPOZBJVVZAXLIQ-UHFFFAOYSA-N 1 2 245.286 0.530 20 30 BCEDLO C#CC1CC[NH+](Cn2cnc(C(=O)OC)n2)CC1 ZINC000842633183 586570317 /nfs/dbraw/zinc/57/03/17/586570317.db2.gz CFZFUBCNFRSXIS-UHFFFAOYSA-N 1 2 248.286 0.367 20 30 BCEDLO C#CCONC(=O)N[C@@H](C)Cn1cc[nH+]c1 ZINC000812317091 586573236 /nfs/dbraw/zinc/57/32/36/586573236.db2.gz CHGPTPIWRFAKPV-VIFPVBQESA-N 1 2 222.248 0.136 20 30 BCEDLO CC(C)OCCN[NH+]=Cc1cn(C)[nH]c1=O ZINC000814224778 586618212 /nfs/dbraw/zinc/61/82/12/586618212.db2.gz AOEMFIWVKPDIEF-UHFFFAOYSA-N 1 2 226.280 0.474 20 30 BCEDLO Cn1cc(C=[NH+]NC[C@H]2CCSC2)c(=O)[nH]1 ZINC000814228564 586618350 /nfs/dbraw/zinc/61/83/50/586618350.db2.gz GNCAKTRBNAUCPH-MRVPVSSYSA-N 1 2 240.332 0.802 20 30 BCEDLO C[N@H+](CCN1CCOC1=O)CC(C)(C)C#N ZINC000814669934 586628240 /nfs/dbraw/zinc/62/82/40/586628240.db2.gz YUNJNCFOYZWUOR-UHFFFAOYSA-N 1 2 225.292 0.920 20 30 BCEDLO C[N@@H+](CCN1CCOC1=O)CC(C)(C)C#N ZINC000814669934 586628241 /nfs/dbraw/zinc/62/82/41/586628241.db2.gz YUNJNCFOYZWUOR-UHFFFAOYSA-N 1 2 225.292 0.920 20 30 BCEDLO C[N@H+](CC(C)(C)C#N)[C@H]1CCC(=O)NC1=O ZINC000814670066 586628455 /nfs/dbraw/zinc/62/84/55/586628455.db2.gz KXONPFRMHISKRG-QMMMGPOBSA-N 1 2 223.276 0.273 20 30 BCEDLO C[N@@H+](CC(C)(C)C#N)[C@H]1CCC(=O)NC1=O ZINC000814670066 586628456 /nfs/dbraw/zinc/62/84/56/586628456.db2.gz KXONPFRMHISKRG-QMMMGPOBSA-N 1 2 223.276 0.273 20 30 BCEDLO C[C@H](C#N)CN[NH+]=C1CCCc2nc(N)ncc21 ZINC000814880917 586641661 /nfs/dbraw/zinc/64/16/61/586641661.db2.gz GFLFIDNFAIVDOK-MRVPVSSYSA-N 1 2 244.302 0.848 20 30 BCEDLO CC(=[NH+]NCC(N)=O)c1cc(F)c(N)c(F)c1 ZINC000814903803 586647182 /nfs/dbraw/zinc/64/71/82/586647182.db2.gz BACLXDKJHIHKNR-UHFFFAOYSA-N 1 2 242.229 0.346 20 30 BCEDLO CN(C)c1ncc(C=[NH+]Nc2cnn(C)c2)cn1 ZINC000814915019 586650232 /nfs/dbraw/zinc/65/02/32/586650232.db2.gz MFSOCRVDSSKNTE-UHFFFAOYSA-N 1 2 245.290 0.722 20 30 BCEDLO C[C@H](O)CNN=Cc1cccc2[nH+]ccn21 ZINC000814966141 586661501 /nfs/dbraw/zinc/66/15/01/586661501.db2.gz QSJVSMFRJGUTJT-VIFPVBQESA-N 1 2 218.260 0.639 20 30 BCEDLO CN(C)c1ncc(C=[NH+]Nc2cnnn2C)n1C ZINC000814983174 586663509 /nfs/dbraw/zinc/66/35/09/586663509.db2.gz BQWFMMOCIGYNIH-UHFFFAOYSA-N 1 2 248.294 0.061 20 30 BCEDLO CN(C)c1ncc(C=[NH+]Nc2cnnn2C)cn1 ZINC000814982542 586663576 /nfs/dbraw/zinc/66/35/76/586663576.db2.gz FBTWANDSOJTBBG-UHFFFAOYSA-N 1 2 246.278 0.117 20 30 BCEDLO COC(=O)[C@](C)([NH2+]CCOCCC#N)C1CC1 ZINC000815080821 586665745 /nfs/dbraw/zinc/66/57/45/586665745.db2.gz KDJFZTCSHRQMSH-GFCCVEGCSA-N 1 2 240.303 0.848 20 30 BCEDLO C[C@@H]1CN(C)C(=O)C[N@@H+]1CCOCCC#N ZINC000815098208 586666608 /nfs/dbraw/zinc/66/66/08/586666608.db2.gz DGDPPQVSZXRZTI-SNVBAGLBSA-N 1 2 225.292 0.079 20 30 BCEDLO C[C@@H]1CN(C)C(=O)C[N@H+]1CCOCCC#N ZINC000815098208 586666610 /nfs/dbraw/zinc/66/66/10/586666610.db2.gz DGDPPQVSZXRZTI-SNVBAGLBSA-N 1 2 225.292 0.079 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+]1CCO[C@H](CCF)C1 ZINC000859904089 589069638 /nfs/dbraw/zinc/06/96/38/589069638.db2.gz VMXMCPWIPZTSBQ-WDEREUQCSA-N 1 2 242.294 0.185 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+]1CCO[C@H](CCF)C1 ZINC000859904089 589069640 /nfs/dbraw/zinc/06/96/40/589069640.db2.gz VMXMCPWIPZTSBQ-WDEREUQCSA-N 1 2 242.294 0.185 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+]1CCO[C@@H](CCF)C1 ZINC000859904088 589069881 /nfs/dbraw/zinc/06/98/81/589069881.db2.gz VMXMCPWIPZTSBQ-QWRGUYRKSA-N 1 2 242.294 0.185 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+]1CCO[C@@H](CCF)C1 ZINC000859904088 589069883 /nfs/dbraw/zinc/06/98/83/589069883.db2.gz VMXMCPWIPZTSBQ-QWRGUYRKSA-N 1 2 242.294 0.185 20 30 BCEDLO N#CCC[NH2+]CCS(=O)(=O)CC1CC1 ZINC000819174232 586935714 /nfs/dbraw/zinc/93/57/14/586935714.db2.gz RYRABEKJCYBRAS-UHFFFAOYSA-N 1 2 216.306 0.314 20 30 BCEDLO CSCCONC[C@H](O)C[N@H+](C)CCC#N ZINC000819278529 586947170 /nfs/dbraw/zinc/94/71/70/586947170.db2.gz PJCPHRKYBKPODX-JTQLQIEISA-N 1 2 247.364 0.077 20 30 BCEDLO CSCCONC[C@H](O)C[N@@H+](C)CCC#N ZINC000819278529 586947172 /nfs/dbraw/zinc/94/71/72/586947172.db2.gz PJCPHRKYBKPODX-JTQLQIEISA-N 1 2 247.364 0.077 20 30 BCEDLO C[N@H+](CCC#N)C[C@@H](O)CNOC/C=C/Cl ZINC000819322427 586951639 /nfs/dbraw/zinc/95/16/39/586951639.db2.gz GAZOARSGQRRAEK-YWNRKNDBSA-N 1 2 247.726 0.466 20 30 BCEDLO C[N@@H+](CCC#N)C[C@@H](O)CNOC/C=C/Cl ZINC000819322427 586951641 /nfs/dbraw/zinc/95/16/41/586951641.db2.gz GAZOARSGQRRAEK-YWNRKNDBSA-N 1 2 247.726 0.466 20 30 BCEDLO C#CCNC(=O)N[C@H]1C[C@H](C)n2cc[nH+]c21 ZINC000820208620 587035281 /nfs/dbraw/zinc/03/52/81/587035281.db2.gz QFMBCMVQWIWSGW-IUCAKERBSA-N 1 2 218.260 0.821 20 30 BCEDLO C#CCN(CC#C)C(=O)[C@@H]1C[C@H]1c1c[nH+]c[nH]1 ZINC000820458574 587050126 /nfs/dbraw/zinc/05/01/26/587050126.db2.gz YNVSLGGERULSPE-GHMZBOCLSA-N 1 2 227.267 0.608 20 30 BCEDLO C#CCN(CC#C)C(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1 ZINC000820458574 587050127 /nfs/dbraw/zinc/05/01/27/587050127.db2.gz YNVSLGGERULSPE-GHMZBOCLSA-N 1 2 227.267 0.608 20 30 BCEDLO C#CC[C@@H](CO)Nc1nc(N(C)C)nc(C)[nH+]1 ZINC000820581320 587055802 /nfs/dbraw/zinc/05/58/02/587055802.db2.gz PRRKPSUCLYRWEL-VIFPVBQESA-N 1 2 235.291 0.042 20 30 BCEDLO C#CC[C@@H](CO)Nc1nc(C)[nH+]c(N(C)C)n1 ZINC000820581320 587055804 /nfs/dbraw/zinc/05/58/04/587055804.db2.gz PRRKPSUCLYRWEL-VIFPVBQESA-N 1 2 235.291 0.042 20 30 BCEDLO CC(C)C#CC(=O)NCCn1cc[nH+]c1 ZINC000821932139 587147427 /nfs/dbraw/zinc/14/74/27/587147427.db2.gz ZLVFCQBRKUCHOP-UHFFFAOYSA-N 1 2 205.261 0.659 20 30 BCEDLO CCN(CCC#N)C(=O)Cc1[nH]cc[nH+]1 ZINC000823199272 587208157 /nfs/dbraw/zinc/20/81/57/587208157.db2.gz QAJLTBFFLHOEQH-UHFFFAOYSA-N 1 2 206.249 0.714 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@@H]2CCO[C@H]2C=C)CC1 ZINC000823306703 587215269 /nfs/dbraw/zinc/21/52/69/587215269.db2.gz WXHUWNUPVFKERU-OLZOCXBDSA-N 1 2 248.326 0.355 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@H]2CC2(F)F)CC1 ZINC000823306158 587215336 /nfs/dbraw/zinc/21/53/36/587215336.db2.gz RIOTUIPLZDSSJR-SECBINFHSA-N 1 2 228.242 0.419 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@@H](CCC)OC)CC1 ZINC000823305643 587215367 /nfs/dbraw/zinc/21/53/67/587215367.db2.gz LPCVGFHQPLFVLR-GFCCVEGCSA-N 1 2 238.331 0.579 20 30 BCEDLO CC#CC[C@H](CO)NC(=O)/C=C\c1cn(C)c[nH+]1 ZINC000823728545 587238232 /nfs/dbraw/zinc/23/82/32/587238232.db2.gz OJWGEAYTOJDNPY-ZHRWSRJISA-N 1 2 247.298 0.324 20 30 BCEDLO O=C(C#CC1CC1)N[C@@H]1CCc2c[nH+]cn2C1 ZINC000824116722 587256468 /nfs/dbraw/zinc/25/64/68/587256468.db2.gz NJMFSBFTNLKPQF-LLVKDONJSA-N 1 2 229.283 0.728 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1nccnc1OC)[C@@H]1CCCO1 ZINC000824195690 587259988 /nfs/dbraw/zinc/25/99/88/587259988.db2.gz JKLOICDGSQFJMK-PWSUYJOCSA-N 1 2 247.298 0.756 20 30 BCEDLO C#CC[C@H](COC)NC(=O)Cc1[nH]cc(CC)[nH+]1 ZINC000825080011 587303107 /nfs/dbraw/zinc/30/31/07/587303107.db2.gz DGNHRSSOYSCBLL-LLVKDONJSA-N 1 2 249.314 0.669 20 30 BCEDLO C#CC[C@H](COC)NC(=O)[C@@H]1C[C@H]1c1c[nH+]c[nH]1 ZINC000825080454 587303457 /nfs/dbraw/zinc/30/34/57/587303457.db2.gz PZLGQAVBEKRQME-GMTAPVOTSA-N 1 2 247.298 0.668 20 30 BCEDLO C#CC[C@H](COC)NC(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1 ZINC000825080454 587303459 /nfs/dbraw/zinc/30/34/59/587303459.db2.gz PZLGQAVBEKRQME-GMTAPVOTSA-N 1 2 247.298 0.668 20 30 BCEDLO C#C[C@H](C)[NH2+]Cc1cn(CCC=C)nn1 ZINC000825878288 587343607 /nfs/dbraw/zinc/34/36/07/587343607.db2.gz IDHUKZQTTRKAGJ-JTQLQIEISA-N 1 2 204.277 0.966 20 30 BCEDLO C#CC(=O)NC[C@H]1c2ccccc2C[N@H+]1C ZINC000826729969 587360221 /nfs/dbraw/zinc/36/02/21/587360221.db2.gz LCXRZUFYAXQLRW-LBPRGKRZSA-N 1 2 214.268 0.923 20 30 BCEDLO C#CC(=O)NC[C@H]1c2ccccc2C[N@@H+]1C ZINC000826729969 587360222 /nfs/dbraw/zinc/36/02/22/587360222.db2.gz LCXRZUFYAXQLRW-LBPRGKRZSA-N 1 2 214.268 0.923 20 30 BCEDLO C#Cc1cnc(NCC[N@@H+]2CCO[C@@H](C)C2)nc1 ZINC000827527256 587386237 /nfs/dbraw/zinc/38/62/37/587386237.db2.gz ZPKSDODHUAWXCU-NSHDSACASA-N 1 2 246.314 0.591 20 30 BCEDLO C#Cc1cnc(NCC[N@H+]2CCO[C@@H](C)C2)nc1 ZINC000827527256 587386239 /nfs/dbraw/zinc/38/62/39/587386239.db2.gz ZPKSDODHUAWXCU-NSHDSACASA-N 1 2 246.314 0.591 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)C#CC(C)C)CC1 ZINC000827526844 587386294 /nfs/dbraw/zinc/38/62/94/587386294.db2.gz PRUVMAOCRDGYEH-UHFFFAOYSA-N 1 2 218.300 0.423 20 30 BCEDLO CC(C)(C)CCNC(=O)CO[NH+]=C(N)CCO ZINC000121363987 587388460 /nfs/dbraw/zinc/38/84/60/587388460.db2.gz WYKJCFFOJXIXIU-UHFFFAOYSA-N 1 2 245.323 0.210 20 30 BCEDLO C[C@H](CC#N)C(=O)Nc1cc2n(n1)CC[N@H+](C)C2 ZINC000829391791 587495528 /nfs/dbraw/zinc/49/55/28/587495528.db2.gz VYRXNEDDTMTGFL-SECBINFHSA-N 1 2 247.302 0.817 20 30 BCEDLO C[C@H](CC#N)C(=O)Nc1cc2n(n1)CC[N@@H+](C)C2 ZINC000829391791 587495529 /nfs/dbraw/zinc/49/55/29/587495529.db2.gz VYRXNEDDTMTGFL-SECBINFHSA-N 1 2 247.302 0.817 20 30 BCEDLO CC#CCNC(=O)/C=C/C[NH+]1CCOCC1 ZINC000867074206 587634558 /nfs/dbraw/zinc/63/45/58/587634558.db2.gz PROBBISHAWLART-SNAWJCMRSA-N 1 2 222.288 0.014 20 30 BCEDLO C#C[C@@H](NC(=O)Cc1[nH]cc[nH+]1)[C@H]1CCCO1 ZINC000832418319 587658932 /nfs/dbraw/zinc/65/89/32/587658932.db2.gz OEOCQDCLZZRNKX-NXEZZACHSA-N 1 2 233.271 0.249 20 30 BCEDLO Cn1c[nH+]cc1C=NN[C@H]1CCOC1(C)C ZINC000835016182 587778369 /nfs/dbraw/zinc/77/83/69/587778369.db2.gz DLAJWRXDGIFQLC-JTQLQIEISA-N 1 2 222.292 0.911 20 30 BCEDLO Cn1cc(C=[NH+]N[C@@H]2CCOC2(C)C)c(=O)[nH]1 ZINC000835020069 587778942 /nfs/dbraw/zinc/77/89/42/587778942.db2.gz DHMHUEPXQYIMGA-SECBINFHSA-N 1 2 238.291 0.617 20 30 BCEDLO C=CCONC(=O)[C@@H](C)C[NH+]1CCOCC1 ZINC000837048610 587851548 /nfs/dbraw/zinc/85/15/48/587851548.db2.gz VJEWMCWYLGDDHB-JTQLQIEISA-N 1 2 228.292 0.189 20 30 BCEDLO C#CCO[C@H](C)C(=O)OCCCn1cc[nH+]c1 ZINC000837840957 587899489 /nfs/dbraw/zinc/89/94/89/587899489.db2.gz CGCYGMMOXYAYAO-LLVKDONJSA-N 1 2 236.271 0.855 20 30 BCEDLO COCCCON=C(N)C[NH+]1CCSCC1 ZINC000121492379 587940161 /nfs/dbraw/zinc/94/01/61/587940161.db2.gz DGZADVSXNMBTAE-UHFFFAOYSA-N 1 2 247.364 0.361 20 30 BCEDLO CC(C)(CN=Nc1ncccn1)[NH+]1CCOCC1 ZINC000841619592 587960379 /nfs/dbraw/zinc/96/03/79/587960379.db2.gz MPYHCXQNOIRAHL-UHFFFAOYSA-N 1 2 249.318 0.985 20 30 BCEDLO C=CCO[NH+]=C(N)COC[C@H]1CCOC1 ZINC000842656001 588050047 /nfs/dbraw/zinc/05/00/47/588050047.db2.gz BBJMIEUHYIWFTG-VIFPVBQESA-N 1 2 214.265 0.724 20 30 BCEDLO C#CCCO[NH+]=C(N)COC[C@H]1CCCO1 ZINC000842658388 588050250 /nfs/dbraw/zinc/05/02/50/588050250.db2.gz RPMZITYVGFATRD-SNVBAGLBSA-N 1 2 226.276 0.704 20 30 BCEDLO C#CCO[C@H](C)C(=O)NCc1c[nH+]c(C)nc1N ZINC000843884503 588147807 /nfs/dbraw/zinc/14/78/07/588147807.db2.gz RPWJIBCTBRAZMB-MRVPVSSYSA-N 1 2 248.286 0.022 20 30 BCEDLO N#CCCCNC(=O)/C=C/C[NH+]1CCOCC1 ZINC000867343171 588157803 /nfs/dbraw/zinc/15/78/03/588157803.db2.gz AMRWRTMYVWDTPO-ONEGZZNKSA-N 1 2 237.303 0.295 20 30 BCEDLO C=C(C)CONC(=O)NCCn1cc[nH+]c1 ZINC000844281307 588180004 /nfs/dbraw/zinc/18/00/04/588180004.db2.gz LTOGJMMBZRZQNF-UHFFFAOYSA-N 1 2 224.264 0.690 20 30 BCEDLO C#CCNC(=O)CC[N@H+]1CCCC(F)(F)C1 ZINC000844374627 588188271 /nfs/dbraw/zinc/18/82/71/588188271.db2.gz CABXYGVWTAPRKK-UHFFFAOYSA-N 1 2 230.258 0.857 20 30 BCEDLO C#CCNC(=O)CC[N@@H+]1CCCC(F)(F)C1 ZINC000844374627 588188273 /nfs/dbraw/zinc/18/82/73/588188273.db2.gz CABXYGVWTAPRKK-UHFFFAOYSA-N 1 2 230.258 0.857 20 30 BCEDLO CC[C@H]1C[N@H+](CC(=O)NCCC#N)[C@H](C)CO1 ZINC000844390540 588188843 /nfs/dbraw/zinc/18/88/43/588188843.db2.gz XXLXDVXOBYWISB-MNOVXSKESA-N 1 2 239.319 0.516 20 30 BCEDLO CC[C@H]1C[N@@H+](CC(=O)NCCC#N)[C@H](C)CO1 ZINC000844390540 588188844 /nfs/dbraw/zinc/18/88/44/588188844.db2.gz XXLXDVXOBYWISB-MNOVXSKESA-N 1 2 239.319 0.516 20 30 BCEDLO CC[C@@H]1C[N@H+](CC(=O)NCCC#N)[C@@H](C)CO1 ZINC000844390544 588189189 /nfs/dbraw/zinc/18/91/89/588189189.db2.gz XXLXDVXOBYWISB-WDEREUQCSA-N 1 2 239.319 0.516 20 30 BCEDLO CC[C@@H]1C[N@@H+](CC(=O)NCCC#N)[C@@H](C)CO1 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/nfs/dbraw/zinc/25/29/94/588252994.db2.gz NBWTZOPOGDMHOB-UHFFFAOYSA-N 1 2 231.299 0.854 20 30 BCEDLO CCONC(=O)C[NH2+][C@H]1CC[C@@H](C#N)C1 ZINC000846090980 588256208 /nfs/dbraw/zinc/25/62/08/588256208.db2.gz HDZFNGVMTBILNT-BDAKNGLRSA-N 1 2 211.265 0.336 20 30 BCEDLO C=C(C)CONC(=O)[C@H](C)C[NH+]1CCOCC1 ZINC000846536631 588271710 /nfs/dbraw/zinc/27/17/10/588271710.db2.gz UEVMUWGHBPFHGZ-LLVKDONJSA-N 1 2 242.319 0.579 20 30 BCEDLO C=C[C@H](C)ONC(=O)Cc1[nH]c[nH+]c1C ZINC000846553636 588276297 /nfs/dbraw/zinc/27/62/97/588276297.db2.gz FGAICPWSAWHEBM-ZETCQYMHSA-N 1 2 209.249 0.883 20 30 BCEDLO C=C[C@H](C)ONC(=O)Cc1[nH+]c[nH]c1C ZINC000846553636 588276298 /nfs/dbraw/zinc/27/62/98/588276298.db2.gz FGAICPWSAWHEBM-ZETCQYMHSA-N 1 2 209.249 0.883 20 30 BCEDLO C#CCONC(=O)C[C@H](C)n1cc[nH+]c1 ZINC000846654210 588281135 /nfs/dbraw/zinc/28/11/35/588281135.db2.gz VWWJIVUEYUJERX-VIFPVBQESA-N 1 2 207.233 0.515 20 30 BCEDLO C#C[C@@H]1CCCN(C(=O)NCCn2cc[nH+]c2)C1 ZINC000846761346 588286422 /nfs/dbraw/zinc/28/64/22/588286422.db2.gz WMFILAAYQDLNSH-GFCCVEGCSA-N 1 2 246.314 0.938 20 30 BCEDLO C#C[C@H]1CCC[N@@H+]([C@H](C)c2nnnn2C)C1 ZINC000847018724 588302084 /nfs/dbraw/zinc/30/20/84/588302084.db2.gz MEZSZEOKKRVFPH-ZJUUUORDSA-N 1 2 219.292 0.616 20 30 BCEDLO C#C[C@H]1CCC[N@H+]([C@H](C)c2nnnn2C)C1 ZINC000847018724 588302085 /nfs/dbraw/zinc/30/20/85/588302085.db2.gz MEZSZEOKKRVFPH-ZJUUUORDSA-N 1 2 219.292 0.616 20 30 BCEDLO C#CCN(CC#N)C(=O)[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000847176145 588308579 /nfs/dbraw/zinc/30/85/79/588308579.db2.gz ARXZTINWVGVGEY-JTQLQIEISA-N 1 2 242.282 0.500 20 30 BCEDLO C#CCN(CC#N)C(=O)[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000847176145 588308580 /nfs/dbraw/zinc/30/85/80/588308580.db2.gz ARXZTINWVGVGEY-JTQLQIEISA-N 1 2 242.282 0.500 20 30 BCEDLO C#CCC[C@H](O)CNC(=O)C[NH+]1CC(C)(C)C1 ZINC000848035342 588348872 /nfs/dbraw/zinc/34/88/72/588348872.db2.gz SBDZETGZTUJACP-NSHDSACASA-N 1 2 238.331 0.219 20 30 BCEDLO Cc1cnn(C)c1C=NNCCCn1cc[nH+]c1 ZINC000848417149 588381727 /nfs/dbraw/zinc/38/17/27/588381727.db2.gz MPAPOJNBJHDCKT-UHFFFAOYSA-N 1 2 246.318 0.939 20 30 BCEDLO c1cn2c(n1)C(=NNCCCn1cc[nH+]c1)CC2 ZINC000848416649 588381764 /nfs/dbraw/zinc/38/17/64/588381764.db2.gz UBYDEOXVPBHDMB-UHFFFAOYSA-N 1 2 244.302 0.867 20 30 BCEDLO CN1CCC(=NNCCCn2cc[nH+]c2)C1=O ZINC000848417421 588382090 /nfs/dbraw/zinc/38/20/90/588382090.db2.gz ZCRIECNKXASYNS-UHFFFAOYSA-N 1 2 235.291 0.081 20 30 BCEDLO C=CCCNC(=S)NCC[NH+]1CCOCC1 ZINC000849278215 588468762 /nfs/dbraw/zinc/46/87/62/588468762.db2.gz UATQYXCPSJDCRP-UHFFFAOYSA-N 1 2 243.376 0.359 20 30 BCEDLO C#CCNC(=O)CSc1nc(N)cc(C)[nH+]1 ZINC000007094569 588497068 /nfs/dbraw/zinc/49/70/68/588497068.db2.gz AAZUSZURZLRQBW-UHFFFAOYSA-N 1 2 236.300 0.209 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)c2cc[nH]c2)CC1 ZINC000109364279 588556341 /nfs/dbraw/zinc/55/63/41/588556341.db2.gz JFUOKOIWKILLLF-UHFFFAOYSA-N 1 2 217.272 0.406 20 30 BCEDLO CCOCC[NH+]1CC(OC(=O)[C@@H](C)CC#N)C1 ZINC000850964018 588580351 /nfs/dbraw/zinc/58/03/51/588580351.db2.gz WIUPSZFSLGUOHC-JTQLQIEISA-N 1 2 240.303 0.800 20 30 BCEDLO C=CC[N@@H+](CCn1cccn1)CC(=O)OCC ZINC000110054287 588609741 /nfs/dbraw/zinc/60/97/41/588609741.db2.gz AEGXNRGGJAPQPU-UHFFFAOYSA-N 1 2 237.303 0.934 20 30 BCEDLO C=CC[N@H+](CCn1cccn1)CC(=O)OCC ZINC000110054287 588609742 /nfs/dbraw/zinc/60/97/42/588609742.db2.gz AEGXNRGGJAPQPU-UHFFFAOYSA-N 1 2 237.303 0.934 20 30 BCEDLO C=CC[N@@H+](CC(=O)OCC)C[C@H]1CCC(=O)O1 ZINC000851737579 588620829 /nfs/dbraw/zinc/62/08/29/588620829.db2.gz IAUAMINHCOFDHJ-SNVBAGLBSA-N 1 2 241.287 0.743 20 30 BCEDLO C=CC[N@H+](CC(=O)OCC)C[C@H]1CCC(=O)O1 ZINC000851737579 588620830 /nfs/dbraw/zinc/62/08/30/588620830.db2.gz IAUAMINHCOFDHJ-SNVBAGLBSA-N 1 2 241.287 0.743 20 30 BCEDLO C#CC[N@H+](CC#CC)CCc1c[nH]nn1 ZINC000851784756 588628186 /nfs/dbraw/zinc/62/81/86/588628186.db2.gz KJPGOTFDIPMHPY-UHFFFAOYSA-N 1 2 202.261 0.306 20 30 BCEDLO C#CC[N@@H+](CC#CC)CCc1c[nH]nn1 ZINC000851784756 588628187 /nfs/dbraw/zinc/62/81/87/588628187.db2.gz KJPGOTFDIPMHPY-UHFFFAOYSA-N 1 2 202.261 0.306 20 30 BCEDLO C#CC[N@H+](CC#CC)CCc1cn[nH]n1 ZINC000851784756 588628188 /nfs/dbraw/zinc/62/81/88/588628188.db2.gz KJPGOTFDIPMHPY-UHFFFAOYSA-N 1 2 202.261 0.306 20 30 BCEDLO C#CC[N@@H+](CC#CC)CCc1cn[nH]n1 ZINC000851784756 588628189 /nfs/dbraw/zinc/62/81/89/588628189.db2.gz KJPGOTFDIPMHPY-UHFFFAOYSA-N 1 2 202.261 0.306 20 30 BCEDLO C#CC[N@@H+](CC)Cc1coc(S(N)(=O)=O)c1 ZINC000851798998 588630209 /nfs/dbraw/zinc/63/02/09/588630209.db2.gz JWDMTKSXNURDKY-UHFFFAOYSA-N 1 2 242.300 0.382 20 30 BCEDLO C#CC[N@H+](CC)Cc1coc(S(N)(=O)=O)c1 ZINC000851798998 588630210 /nfs/dbraw/zinc/63/02/10/588630210.db2.gz JWDMTKSXNURDKY-UHFFFAOYSA-N 1 2 242.300 0.382 20 30 BCEDLO C=C(Cl)C[NH+]1CCC(S(N)(=O)=O)CC1 ZINC000851872540 588637572 /nfs/dbraw/zinc/63/75/72/588637572.db2.gz HFRXSKYUSCUVMU-UHFFFAOYSA-N 1 2 238.740 0.492 20 30 BCEDLO C#CCOCC[N@H+]1CCC[C@@H](S(C)(=O)=O)C1 ZINC000851937995 588646078 /nfs/dbraw/zinc/64/60/78/588646078.db2.gz GWSUTUIDWCFPNC-LLVKDONJSA-N 1 2 245.344 0.145 20 30 BCEDLO C#CCOCC[N@@H+]1CCC[C@@H](S(C)(=O)=O)C1 ZINC000851937995 588646079 /nfs/dbraw/zinc/64/60/79/588646079.db2.gz GWSUTUIDWCFPNC-LLVKDONJSA-N 1 2 245.344 0.145 20 30 BCEDLO C#C[C@H](C)[N@H+](C)CC(=O)Nc1cnccn1 ZINC000851989480 588652370 /nfs/dbraw/zinc/65/23/70/588652370.db2.gz JCMRCVKMQFNJFO-VIFPVBQESA-N 1 2 218.260 0.369 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)CC(=O)Nc1cnccn1 ZINC000851989480 588652371 /nfs/dbraw/zinc/65/23/71/588652371.db2.gz JCMRCVKMQFNJFO-VIFPVBQESA-N 1 2 218.260 0.369 20 30 BCEDLO C#CCOCC[N@H+]1C[C@@H](CC)[S@](=O)[C@@H](C)C1 ZINC000852039807 588657004 /nfs/dbraw/zinc/65/70/04/588657004.db2.gz HDGGOIXJORZZIC-HWWQOWPSSA-N 1 2 243.372 0.868 20 30 BCEDLO C#CCOCC[N@@H+]1C[C@@H](CC)[S@](=O)[C@@H](C)C1 ZINC000852039807 588657005 /nfs/dbraw/zinc/65/70/05/588657005.db2.gz HDGGOIXJORZZIC-HWWQOWPSSA-N 1 2 243.372 0.868 20 30 BCEDLO C#CCOCC[N@H+]1CCOC[C@@H]1CC(F)F ZINC000852047791 588657344 /nfs/dbraw/zinc/65/73/44/588657344.db2.gz ZKVYZQYTXZHKJB-JTQLQIEISA-N 1 2 233.258 0.992 20 30 BCEDLO C#CCOCC[N@@H+]1CCOC[C@@H]1CC(F)F ZINC000852047791 588657345 /nfs/dbraw/zinc/65/73/45/588657345.db2.gz ZKVYZQYTXZHKJB-JTQLQIEISA-N 1 2 233.258 0.992 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1C[C@@H]1CCC(=O)O1 ZINC000852161120 588666120 /nfs/dbraw/zinc/66/61/20/588666120.db2.gz FOTWQCIBFIPRAF-ZJUUUORDSA-N 1 2 209.245 0.026 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1C[C@@H]1CCC(=O)O1 ZINC000852161120 588666121 /nfs/dbraw/zinc/66/61/21/588666121.db2.gz FOTWQCIBFIPRAF-ZJUUUORDSA-N 1 2 209.245 0.026 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CC[C@H]1COC(C)(C)O1 ZINC000852162860 588668480 /nfs/dbraw/zinc/66/84/80/588668480.db2.gz VHSLVAVTGICBMZ-NEPJUHHUSA-N 1 2 239.315 0.862 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CC[C@H]1COC(C)(C)O1 ZINC000852162860 588668481 /nfs/dbraw/zinc/66/84/81/588668481.db2.gz VHSLVAVTGICBMZ-NEPJUHHUSA-N 1 2 239.315 0.862 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1C[C@H](OC)[C@H]1CCOC1 ZINC000852163439 588668781 /nfs/dbraw/zinc/66/87/81/588668781.db2.gz ZTYSLQSAXWPJPC-XQQFMLRXSA-N 1 2 239.315 0.372 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1C[C@H](OC)[C@H]1CCOC1 ZINC000852163439 588668782 /nfs/dbraw/zinc/66/87/82/588668782.db2.gz ZTYSLQSAXWPJPC-XQQFMLRXSA-N 1 2 239.315 0.372 20 30 BCEDLO C#C[C@H]1CCC[N@@H+](CC(=O)Nc2cnccn2)C1 ZINC000852215847 588673218 /nfs/dbraw/zinc/67/32/18/588673218.db2.gz OROOHUJQDYNHNZ-NSHDSACASA-N 1 2 244.298 0.760 20 30 BCEDLO C#C[C@H]1CCC[N@H+](CC(=O)Nc2cnccn2)C1 ZINC000852215847 588673219 /nfs/dbraw/zinc/67/32/19/588673219.db2.gz OROOHUJQDYNHNZ-NSHDSACASA-N 1 2 244.298 0.760 20 30 BCEDLO C#CCC[NH2+][C@@](C)(CCF)C(=O)OC ZINC000852576484 588691516 /nfs/dbraw/zinc/69/15/16/588691516.db2.gz CKRWWAWWRJDMTD-JTQLQIEISA-N 1 2 201.241 0.891 20 30 BCEDLO C#CCC[N@@H+](CCOC)Cc1cnon1 ZINC000852748817 588699367 /nfs/dbraw/zinc/69/93/67/588699367.db2.gz HLCDEDUUQRRZLL-UHFFFAOYSA-N 1 2 209.249 0.541 20 30 BCEDLO C#CCC[N@H+](CCOC)Cc1cnon1 ZINC000852748817 588699368 /nfs/dbraw/zinc/69/93/68/588699368.db2.gz HLCDEDUUQRRZLL-UHFFFAOYSA-N 1 2 209.249 0.541 20 30 BCEDLO C#CC[C@@H](COC)NC(=O)Nc1cc[nH+]c(C)c1 ZINC000860847242 589123665 /nfs/dbraw/zinc/12/36/65/589123665.db2.gz IQOOWRYBSZDAPR-LBPRGKRZSA-N 1 2 247.298 0.972 20 30 BCEDLO C#CCN(C)C(=O)[C@H]1CCn2cc(C)[nH+]c2C1 ZINC000861270781 589155282 /nfs/dbraw/zinc/15/52/82/589155282.db2.gz GXTZUCQRUPCOHD-NSHDSACASA-N 1 2 231.299 0.846 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)COCCCC)CC1 ZINC000118342054 589167628 /nfs/dbraw/zinc/16/76/28/589167628.db2.gz MEWMRERNFNKKRL-UHFFFAOYSA-N 1 2 238.331 0.581 20 30 BCEDLO O=C(C#CC1CC1)NC1CC([NH+]2CCOCC2)C1 ZINC000862107290 589191816 /nfs/dbraw/zinc/19/18/16/589191816.db2.gz IMCAPCRODWZXSW-UHFFFAOYSA-N 1 2 248.326 0.379 20 30 BCEDLO C#C[C@H]1COCCN1Cc1[nH]cc(C)[nH+]1 ZINC000862393644 589208531 /nfs/dbraw/zinc/20/85/31/589208531.db2.gz VMCGVJNSTIPGQH-JTQLQIEISA-N 1 2 205.261 0.552 20 30 BCEDLO CC(C)C#CC(=O)NC[C@H]1COCC[N@@H+]1C ZINC000862968767 589249294 /nfs/dbraw/zinc/24/92/94/589249294.db2.gz CWYPVPXUPGVHOY-NSHDSACASA-N 1 2 224.304 0.093 20 30 BCEDLO CC(C)C#CC(=O)NC[C@H]1COCC[N@H+]1C ZINC000862968767 589249295 /nfs/dbraw/zinc/24/92/95/589249295.db2.gz CWYPVPXUPGVHOY-NSHDSACASA-N 1 2 224.304 0.093 20 30 BCEDLO CON(C)C(=O)[C@H](C)[NH2+]C[C@H](C#N)CCC#N ZINC000863588046 589302786 /nfs/dbraw/zinc/30/27/86/589302786.db2.gz ZAYYZWAJBFLXTH-UWVGGRQHSA-N 1 2 238.291 0.428 20 30 BCEDLO C#CC[C@@H](COC)NC(=O)C[C@H](C)n1cc[nH+]c1 ZINC000863806916 589320473 /nfs/dbraw/zinc/32/04/73/589320473.db2.gz UWJSENYCBQSAEE-RYUDHWBXSA-N 1 2 249.314 0.989 20 30 BCEDLO C#CC[C@@H](COC)NC(=O)[C@H](C)Cc1c[nH+]c[nH]1 ZINC000863807005 589320693 /nfs/dbraw/zinc/32/06/93/589320693.db2.gz WKLFYWSGCAGNBX-MNOVXSKESA-N 1 2 249.314 0.743 20 30 BCEDLO C#CC[C@@H](COC)NC(=O)[C@H](C)Cc1c[nH]c[nH+]1 ZINC000863807005 589320694 /nfs/dbraw/zinc/32/06/94/589320694.db2.gz WKLFYWSGCAGNBX-MNOVXSKESA-N 1 2 249.314 0.743 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)CCc2cn[nH]c2)CC1 ZINC000863860139 589323306 /nfs/dbraw/zinc/32/33/06/589323306.db2.gz DIHOOWBCGNNKJY-UHFFFAOYSA-N 1 2 246.314 0.120 20 30 BCEDLO C#CCC(CC#C)C(=O)NC[C@H]1COCC[N@H+]1C ZINC000863939848 589327838 /nfs/dbraw/zinc/32/78/38/589327838.db2.gz OTGBXIIDRDDFIK-ZDUSSCGKSA-N 1 2 248.326 0.096 20 30 BCEDLO C#CCC(CC#C)C(=O)NC[C@H]1COCC[N@@H+]1C ZINC000863939848 589327839 /nfs/dbraw/zinc/32/78/39/589327839.db2.gz OTGBXIIDRDDFIK-ZDUSSCGKSA-N 1 2 248.326 0.096 20 30 BCEDLO C=CCN(CC=C)C(=O)[C@H](O)c1c[nH+]c[nH]1 ZINC000864413610 589360167 /nfs/dbraw/zinc/36/01/67/589360167.db2.gz QVZGFOKLWMIHQW-SNVBAGLBSA-N 1 2 221.260 0.644 20 30 BCEDLO CC#CC[NH2+]Cc1cn(Cc2n[nH]cc2C)nn1 ZINC000864648720 589387875 /nfs/dbraw/zinc/38/78/75/589387875.db2.gz AEYFYHJKWBGJMD-UHFFFAOYSA-N 1 2 244.302 0.471 20 30 BCEDLO CO[C@@H](C)C(N)=[NH+]OCc1ccccn1 ZINC000120274825 589398278 /nfs/dbraw/zinc/39/82/78/589398278.db2.gz YOROMLIVYUJYJE-QMMMGPOBSA-N 1 2 209.249 0.905 20 30 BCEDLO CO[C@@H](C)C(N)=[NH+]OCCC1OCCO1 ZINC000120275188 589398896 /nfs/dbraw/zinc/39/88/96/589398896.db2.gz RQMWSMRFRFAFGR-ZETCQYMHSA-N 1 2 218.253 0.073 20 30 BCEDLO C[C@H](CC#N)NC(=O)/C=C/C[NH+]1CCOCC1 ZINC000865054036 589406662 /nfs/dbraw/zinc/40/66/62/589406662.db2.gz NZTTYXYGQYOVER-KXMPLOMGSA-N 1 2 237.303 0.293 20 30 BCEDLO CC(C)N(CCC#N)C(=O)[C@@H](O)c1c[nH+]c[nH]1 ZINC000865081947 589407772 /nfs/dbraw/zinc/40/77/72/589407772.db2.gz NPRKGCXSIARYGF-JTQLQIEISA-N 1 2 236.275 0.594 20 30 BCEDLO CC[C@@H](C#N)NC(=O)/C=C/C[NH+]1CCOCC1 ZINC000865083461 589408069 /nfs/dbraw/zinc/40/80/69/589408069.db2.gz XOIMLZUZWUJEJM-UFFNRZRYSA-N 1 2 237.303 0.293 20 30 BCEDLO C#CCNC(=O)C[N@@H+](C)Cc1ccccc1OC ZINC000015442504 589409086 /nfs/dbraw/zinc/40/90/86/589409086.db2.gz VKDSSBOEUQBGNW-UHFFFAOYSA-N 1 2 246.310 0.876 20 30 BCEDLO C#CCNC(=O)C[N@H+](C)Cc1ccccc1OC ZINC000015442504 589409088 /nfs/dbraw/zinc/40/90/88/589409088.db2.gz VKDSSBOEUQBGNW-UHFFFAOYSA-N 1 2 246.310 0.876 20 30 BCEDLO C[C@@H](CC#N)N(C)C(=O)[C@@H](O)c1c[nH+]c[nH]1 ZINC000865164455 589412358 /nfs/dbraw/zinc/41/23/58/589412358.db2.gz FMKWRRSXVSGBNR-CBAPKCEASA-N 1 2 222.248 0.204 20 30 BCEDLO C=CCS(=O)(=O)CC[NH2+]Cc1cc(C)no1 ZINC000865524289 589442984 /nfs/dbraw/zinc/44/29/84/589442984.db2.gz KSEFZFUPMIUKHU-UHFFFAOYSA-N 1 2 244.316 0.673 20 30 BCEDLO C[C@H](O)c1ccc(N2CC[C@@](O)(CC#N)C2)[nH+]c1 ZINC000865899343 589467620 /nfs/dbraw/zinc/46/76/20/589467620.db2.gz AGPBHGKJWWXSGT-GWCFXTLKSA-N 1 2 247.298 0.990 20 30 BCEDLO N#CCN(C(=O)[C@H](O)c1c[nH+]c[nH]1)C1CCCC1 ZINC000865985189 589471300 /nfs/dbraw/zinc/47/13/00/589471300.db2.gz LWAFXURKADQAEO-LLVKDONJSA-N 1 2 248.286 0.738 20 30 BCEDLO C#CCCCNC(=O)/C=C/C[NH+]1CCOCC1 ZINC000866133558 589477789 /nfs/dbraw/zinc/47/77/89/589477789.db2.gz UTTZYJWTOVJVGG-AATRIKPKSA-N 1 2 236.315 0.404 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@H]2CCCCO2)CC1 ZINC000121011805 589486816 /nfs/dbraw/zinc/48/68/16/589486816.db2.gz JFBJWTNJJZTIQH-GFCCVEGCSA-N 1 2 236.315 0.333 20 30 BCEDLO C#CCN(C(=O)[C@H](O)c1c[nH+]c[nH]1)C1CCCC1 ZINC000866511116 589498515 /nfs/dbraw/zinc/49/85/15/589498515.db2.gz MXEFACOFWSTBLT-GFCCVEGCSA-N 1 2 247.298 0.848 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)/C=C\C[NH+]1CCOCC1 ZINC000867839480 589536494 /nfs/dbraw/zinc/53/64/94/589536494.db2.gz CGLDEVQUGVSLKZ-FJOGCWAESA-N 1 2 236.315 0.355 20 30 BCEDLO N#CC1(CNC(=O)/C=C/C[NH+]2CCOCC2)CC1 ZINC000867984754 589542450 /nfs/dbraw/zinc/54/24/50/589542450.db2.gz ONPOEBBLWGDRHA-OWOJBTEDSA-N 1 2 249.314 0.295 20 30 BCEDLO C#CCCCNC(=O)N(C)Cc1[nH]cc[nH+]1 ZINC000868322951 589554832 /nfs/dbraw/zinc/55/48/32/589554832.db2.gz VCXSVAXISKWWPT-UHFFFAOYSA-N 1 2 220.276 0.965 20 30 BCEDLO C#CC[C@@H]1CCN(C(=O)[C@@H](O)c2c[nH+]c[nH]2)C1 ZINC000869393601 589602985 /nfs/dbraw/zinc/60/29/85/589602985.db2.gz OCZLKOJDRBYGGT-KOLCDFICSA-N 1 2 233.271 0.315 20 30 BCEDLO COCC#CC[N@@H+]1CCN(C)c2ncccc2C1 ZINC000872318251 589911172 /nfs/dbraw/zinc/91/11/72/589911172.db2.gz OJZPOBWMWMDDPO-UHFFFAOYSA-N 1 2 245.326 0.983 20 30 BCEDLO COCC#CC[N@H+]1CCN(C)c2ncccc2C1 ZINC000872318251 589911173 /nfs/dbraw/zinc/91/11/73/589911173.db2.gz OJZPOBWMWMDDPO-UHFFFAOYSA-N 1 2 245.326 0.983 20 30 BCEDLO COCCN(C)N=Cc1c[nH]c2nc[nH+]cc12 ZINC000872373056 589924417 /nfs/dbraw/zinc/92/44/17/589924417.db2.gz XYIBHQUAZAKJBZ-UHFFFAOYSA-N 1 2 233.275 0.822 20 30 BCEDLO Cc1nnc(N[NH+]=Cc2c(C)ccnc2N)n1C ZINC000872390388 589931255 /nfs/dbraw/zinc/93/12/55/589931255.db2.gz LHPFJAKLBQLZFX-UHFFFAOYSA-N 1 2 245.290 0.855 20 30 BCEDLO CC(=O)NC(C)(C)C(N)=[NH+]OCC1CC1 ZINC000124258532 589971346 /nfs/dbraw/zinc/97/13/46/589971346.db2.gz XTFDAKDZQSTJFN-UHFFFAOYSA-N 1 2 213.281 0.600 20 30 BCEDLO N#C[C@@H](NC(=O)[C@@H]1C[C@H]1c1c[nH+]c[nH]1)C1CC1 ZINC000874447381 590110984 /nfs/dbraw/zinc/11/09/84/590110984.db2.gz BSNDVFJFZJSYFR-OPRDCNLKSA-N 1 2 230.271 0.932 20 30 BCEDLO N#C[C@@H](NC(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1)C1CC1 ZINC000874447381 590110985 /nfs/dbraw/zinc/11/09/85/590110985.db2.gz BSNDVFJFZJSYFR-OPRDCNLKSA-N 1 2 230.271 0.932 20 30 BCEDLO C#CCN(CC#CC)C(=O)[C@@H]1COCC[N@H+]1CC ZINC000875371456 590163442 /nfs/dbraw/zinc/16/34/42/590163442.db2.gz GGLAURHNXJOFTK-ZDUSSCGKSA-N 1 2 248.326 0.192 20 30 BCEDLO C#CCN(CC#CC)C(=O)[C@@H]1COCC[N@@H+]1CC ZINC000875371456 590163443 /nfs/dbraw/zinc/16/34/43/590163443.db2.gz GGLAURHNXJOFTK-ZDUSSCGKSA-N 1 2 248.326 0.192 20 30 BCEDLO C#C[C@@H](CC)NC(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000875593770 590166085 /nfs/dbraw/zinc/16/60/85/590166085.db2.gz IEPMBKHVDLFOSJ-VHSXEESVSA-N 1 2 232.287 0.519 20 30 BCEDLO C=C(C)CONC(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000875698135 590168593 /nfs/dbraw/zinc/16/85/93/590168593.db2.gz WXSXEQIEPKMNCG-SECBINFHSA-N 1 2 236.275 0.615 20 30 BCEDLO C#CC[N@@H+](CC)Cc1cn(C[C@@H]2CCOC2)nn1 ZINC000876639020 590225017 /nfs/dbraw/zinc/22/50/17/590225017.db2.gz KGGSQQPEZFMERU-LBPRGKRZSA-N 1 2 248.330 0.770 20 30 BCEDLO C#CC[N@H+](CC)Cc1cn(C[C@@H]2CCOC2)nn1 ZINC000876639020 590225018 /nfs/dbraw/zinc/22/50/18/590225018.db2.gz KGGSQQPEZFMERU-LBPRGKRZSA-N 1 2 248.330 0.770 20 30 BCEDLO C#CCN(CC#C)Cc1cc2c(c[nH+]1)OCCO2 ZINC000876744320 590235904 /nfs/dbraw/zinc/23/59/04/590235904.db2.gz BLRFTRGBJSKAQP-UHFFFAOYSA-N 1 2 242.278 0.921 20 30 BCEDLO C#CC[NH+](CC#C)Cc1ccc(C(=O)OC)n1C ZINC000876745267 590235935 /nfs/dbraw/zinc/23/59/35/590235935.db2.gz JOEOMWWXHISXTK-UHFFFAOYSA-N 1 2 244.294 0.880 20 30 BCEDLO Cn1ccc(C[NH2+]Cc2cccc(C#N)n2)n1 ZINC000877125609 590290241 /nfs/dbraw/zinc/29/02/41/590290241.db2.gz QOKRGUYXKYGISX-UHFFFAOYSA-N 1 2 227.271 0.977 20 30 BCEDLO CC1(O)CN(Cc2c[nH+]c3ccc(C#N)cn23)C1 ZINC000877581336 590365277 /nfs/dbraw/zinc/36/52/77/590365277.db2.gz XPBNXSJXSLDMCT-UHFFFAOYSA-N 1 2 242.282 0.773 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1Cc1ccc(=O)[nH]c1 ZINC000877586065 590367660 /nfs/dbraw/zinc/36/76/60/590367660.db2.gz REMLNDGAQBDPMO-LLVKDONJSA-N 1 2 218.256 0.621 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1Cc1ccc(=O)[nH]c1 ZINC000877586065 590367663 /nfs/dbraw/zinc/36/76/63/590367663.db2.gz REMLNDGAQBDPMO-LLVKDONJSA-N 1 2 218.256 0.621 20 30 BCEDLO C#CC[C@H]([NH2+]CC1(COC)CCC1)C(=O)OC ZINC000877584330 590367691 /nfs/dbraw/zinc/36/76/91/590367691.db2.gz ZYXYFAMSMYVWOE-NSHDSACASA-N 1 2 239.315 0.958 20 30 BCEDLO COC(=O)CC[N@H+](CC#N)CC1CCOCC1 ZINC000877709082 590398578 /nfs/dbraw/zinc/39/85/78/590398578.db2.gz HTVXHYMYQFQIJY-UHFFFAOYSA-N 1 2 240.303 0.802 20 30 BCEDLO COC(=O)CC[N@@H+](CC#N)CC1CCOCC1 ZINC000877709082 590398582 /nfs/dbraw/zinc/39/85/82/590398582.db2.gz HTVXHYMYQFQIJY-UHFFFAOYSA-N 1 2 240.303 0.802 20 30 BCEDLO COC(=O)C1(O)C[NH+](C[C@H](C)CCC#N)C1 ZINC000877771196 590421879 /nfs/dbraw/zinc/42/18/79/590421879.db2.gz RGRQRYOXXMNCEH-SECBINFHSA-N 1 2 226.276 0.146 20 30 BCEDLO CC[N@H+](CCc1nnnn1C)C[C@@H](C)C#N ZINC000878021567 590473017 /nfs/dbraw/zinc/47/30/17/590473017.db2.gz KHWIJETZSRKMOY-VIFPVBQESA-N 1 2 222.296 0.234 20 30 BCEDLO CC[N@@H+](CCc1nnnn1C)C[C@@H](C)C#N ZINC000878021567 590473020 /nfs/dbraw/zinc/47/30/20/590473020.db2.gz KHWIJETZSRKMOY-VIFPVBQESA-N 1 2 222.296 0.234 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@H+]1C[C@H]2CC[C@@H](C1)O2 ZINC000878151629 590507025 /nfs/dbraw/zinc/50/70/25/590507025.db2.gz BKVCPHWJFXDMTN-AXFHLTTASA-N 1 2 225.288 0.967 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@@H+]1C[C@H]2CC[C@@H](C1)O2 ZINC000878151629 590507027 /nfs/dbraw/zinc/50/70/27/590507027.db2.gz BKVCPHWJFXDMTN-AXFHLTTASA-N 1 2 225.288 0.967 20 30 BCEDLO COCC[N@H+](CCC#N)C[C@H](O)CC(C)(C)O ZINC000878159035 590510350 /nfs/dbraw/zinc/51/03/50/590510350.db2.gz BWXLOSDMFRDFFQ-LLVKDONJSA-N 1 2 244.335 0.370 20 30 BCEDLO COCC[N@@H+](CCC#N)C[C@H](O)CC(C)(C)O ZINC000878159035 590510351 /nfs/dbraw/zinc/51/03/51/590510351.db2.gz BWXLOSDMFRDFFQ-LLVKDONJSA-N 1 2 244.335 0.370 20 30 BCEDLO C[C@H](C#N)C[N@H+](CCc1nnnn1C)C1CC1 ZINC000878299070 590537491 /nfs/dbraw/zinc/53/74/91/590537491.db2.gz MLSFSVVULGPZAZ-SECBINFHSA-N 1 2 234.307 0.377 20 30 BCEDLO C[C@H](C#N)C[N@@H+](CCc1nnnn1C)C1CC1 ZINC000878299070 590537493 /nfs/dbraw/zinc/53/74/93/590537493.db2.gz MLSFSVVULGPZAZ-SECBINFHSA-N 1 2 234.307 0.377 20 30 BCEDLO C=C(C)C[N@@H+](C)Cc1nnc2c(=O)[nH]ccn12 ZINC000878382592 590556668 /nfs/dbraw/zinc/55/66/68/590556668.db2.gz DJHNSCWWHIKCPP-UHFFFAOYSA-N 1 2 233.275 0.426 20 30 BCEDLO C=C(C)C[N@H+](C)Cc1nnc2c(=O)[nH]ccn12 ZINC000878382592 590556669 /nfs/dbraw/zinc/55/66/69/590556669.db2.gz DJHNSCWWHIKCPP-UHFFFAOYSA-N 1 2 233.275 0.426 20 30 BCEDLO C=CC[N@@H+](C)CCS(=O)(=O)CCC ZINC000127158110 590578120 /nfs/dbraw/zinc/57/81/20/590578120.db2.gz TYGCPJBPFNAZPY-UHFFFAOYSA-N 1 2 205.323 0.929 20 30 BCEDLO C=CC[N@H+](C)CCS(=O)(=O)CCC ZINC000127158110 590578123 /nfs/dbraw/zinc/57/81/23/590578123.db2.gz TYGCPJBPFNAZPY-UHFFFAOYSA-N 1 2 205.323 0.929 20 30 BCEDLO C#CCCCCC[N@@H+]1CCn2nnc(CO)c2C1 ZINC000878634750 590598188 /nfs/dbraw/zinc/59/81/88/590598188.db2.gz CDWUCPJOCVUHOQ-UHFFFAOYSA-N 1 2 248.330 0.780 20 30 BCEDLO C#CCCCCC[N@H+]1CCn2nnc(CO)c2C1 ZINC000878634750 590598189 /nfs/dbraw/zinc/59/81/89/590598189.db2.gz CDWUCPJOCVUHOQ-UHFFFAOYSA-N 1 2 248.330 0.780 20 30 BCEDLO C[N@H+](Cc1ccc(C#N)o1)C(C)(C)C(N)=O ZINC000878659274 590604476 /nfs/dbraw/zinc/60/44/76/590604476.db2.gz PHVAUWAZPUIAGG-UHFFFAOYSA-N 1 2 221.260 0.847 20 30 BCEDLO C[N@@H+](Cc1ccc(C#N)o1)C(C)(C)C(N)=O ZINC000878659274 590604477 /nfs/dbraw/zinc/60/44/77/590604477.db2.gz PHVAUWAZPUIAGG-UHFFFAOYSA-N 1 2 221.260 0.847 20 30 BCEDLO C=CC[C@H]([NH2+][C@@H]1C[C@@H](O)C1(C)C)C(=O)OC ZINC000878674190 590607561 /nfs/dbraw/zinc/60/75/61/590607561.db2.gz ZLNVJWDUUUBBCZ-IVZWLZJFSA-N 1 2 227.304 0.853 20 30 BCEDLO CCCS(=O)(=O)CC[NH2+][C@H](C)CC#N ZINC000878816288 590626948 /nfs/dbraw/zinc/62/69/48/590626948.db2.gz GCWAIGCFNVEZJK-SECBINFHSA-N 1 2 218.322 0.703 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+](C)Cc1ccns1 ZINC000878898606 590643908 /nfs/dbraw/zinc/64/39/08/590643908.db2.gz DKGKRRPDZRIZJO-VIFPVBQESA-N 1 2 237.328 0.713 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+](C)Cc1ccns1 ZINC000878898606 590643909 /nfs/dbraw/zinc/64/39/09/590643909.db2.gz DKGKRRPDZRIZJO-VIFPVBQESA-N 1 2 237.328 0.713 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@H+](C)C[C@@H]1COCCO1 ZINC000878934658 590655145 /nfs/dbraw/zinc/65/51/45/590655145.db2.gz PMSOXONBLUREEV-MNOVXSKESA-N 1 2 243.303 0.451 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@@H+](C)C[C@@H]1COCCO1 ZINC000878934658 590655148 /nfs/dbraw/zinc/65/51/48/590655148.db2.gz PMSOXONBLUREEV-MNOVXSKESA-N 1 2 243.303 0.451 20 30 BCEDLO C#CC[N@H+]1CCCC[C@@]1(COC)C(=O)OC ZINC000879028985 590681162 /nfs/dbraw/zinc/68/11/62/590681162.db2.gz OTKHGSGYAPPHEI-GFCCVEGCSA-N 1 2 225.288 0.664 20 30 BCEDLO C#CC[N@@H+]1CCCC[C@@]1(COC)C(=O)OC ZINC000879028985 590681165 /nfs/dbraw/zinc/68/11/65/590681165.db2.gz OTKHGSGYAPPHEI-GFCCVEGCSA-N 1 2 225.288 0.664 20 30 BCEDLO N#CCC[NH+]1CCC([C@@H](F)C(N)=O)CC1 ZINC000879049288 590687078 /nfs/dbraw/zinc/68/70/78/590687078.db2.gz CHPSACHDBOIDPO-SECBINFHSA-N 1 2 213.256 0.435 20 30 BCEDLO C#CC[N@H+]1C[C@@H](OC)C[C@]1(C)C(=O)OC ZINC000879153611 590704993 /nfs/dbraw/zinc/70/49/93/590704993.db2.gz IDTMZRWKVQVFRB-GXSJLCMTSA-N 1 2 211.261 0.272 20 30 BCEDLO C#CC[N@@H+]1C[C@@H](OC)C[C@]1(C)C(=O)OC ZINC000879153611 590704996 /nfs/dbraw/zinc/70/49/96/590704996.db2.gz IDTMZRWKVQVFRB-GXSJLCMTSA-N 1 2 211.261 0.272 20 30 BCEDLO COC(=O)CC[N@H+](CC#N)C[C@H]1C[C@@H](OC)C1 ZINC000879471779 590775596 /nfs/dbraw/zinc/77/55/96/590775596.db2.gz FNIUREOMOFUBCR-PHIMTYICSA-N 1 2 240.303 0.800 20 30 BCEDLO COC(=O)CC[N@@H+](CC#N)C[C@H]1C[C@@H](OC)C1 ZINC000879471779 590775597 /nfs/dbraw/zinc/77/55/97/590775597.db2.gz FNIUREOMOFUBCR-PHIMTYICSA-N 1 2 240.303 0.800 20 30 BCEDLO C#C[C@H](CO)NC(=O)Nc1c(C)cc[nH+]c1C ZINC000879526439 590789857 /nfs/dbraw/zinc/78/98/57/590789857.db2.gz MDVLSHMXBQSECK-SNVBAGLBSA-N 1 2 233.271 0.814 20 30 BCEDLO C#CCNC(=O)CC[N@@H+]1OC2CCC1CC2 ZINC000879800393 590878008 /nfs/dbraw/zinc/87/80/08/590878008.db2.gz QVPOGYPTZZKXNQ-UHFFFAOYSA-N 1 2 222.288 0.684 20 30 BCEDLO C#CCNC(=O)CC[N@H+]1OC2CCC1CC2 ZINC000879800393 590878010 /nfs/dbraw/zinc/87/80/10/590878010.db2.gz QVPOGYPTZZKXNQ-UHFFFAOYSA-N 1 2 222.288 0.684 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H]2CS(=O)(=O)C[C@@H]2C1 ZINC000879930095 590890791 /nfs/dbraw/zinc/89/07/91/590890791.db2.gz CLBPFKYCPIJXCI-MNOVXSKESA-N 1 2 227.329 0.376 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H]2CS(=O)(=O)C[C@@H]2C1 ZINC000879930095 590890796 /nfs/dbraw/zinc/89/07/96/590890796.db2.gz CLBPFKYCPIJXCI-MNOVXSKESA-N 1 2 227.329 0.376 20 30 BCEDLO CCC#C[C@H](C)[NH+]1CCN([S@](C)(=N)=O)CC1 ZINC000879945195 590893384 /nfs/dbraw/zinc/89/33/84/590893384.db2.gz JUTNKRPEVKPVLY-ZBEGNZNMSA-N 1 2 243.376 0.997 20 30 BCEDLO C=CCNC(=O)C[NH2+]C1(c2ncccn2)CCC1 ZINC000880364492 591010963 /nfs/dbraw/zinc/01/09/63/591010963.db2.gz DWYAFMVEVMELGN-UHFFFAOYSA-N 1 2 246.314 0.748 20 30 BCEDLO C#CCNC(=O)C[NH2+]C1(c2ncccn2)CCC1 ZINC000880364268 591011428 /nfs/dbraw/zinc/01/14/28/591011428.db2.gz VWGMBEMZVYHTIB-UHFFFAOYSA-N 1 2 244.298 0.195 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@@H]2C[C@H]2C)CC1 ZINC000128392544 591018289 /nfs/dbraw/zinc/01/82/89/591018289.db2.gz BZQFFXPKHOAHDY-GHMZBOCLSA-N 1 2 206.289 0.420 20 30 BCEDLO C=CCNC(=O)CNc1nc[nH+]c(C)c1C ZINC000882166333 591309672 /nfs/dbraw/zinc/30/96/72/591309672.db2.gz NWOXHEZKVRVGGE-UHFFFAOYSA-N 1 2 220.276 0.808 20 30 BCEDLO C=C(C)C[C@H](CO)NC(=O)CCn1cc[nH+]c1 ZINC000882892910 591466502 /nfs/dbraw/zinc/46/65/02/591466502.db2.gz IIIYYQLOSKJKDO-LLVKDONJSA-N 1 2 237.303 0.717 20 30 BCEDLO C=C(C)C[C@H](CO)Nc1nc(C)[nH+]c(N)n1 ZINC000883005743 591506591 /nfs/dbraw/zinc/50/65/91/591506591.db2.gz XGHCOVMVSWLVBO-MRVPVSSYSA-N 1 2 223.280 0.501 20 30 BCEDLO C=C(C)C[C@H](CO)Nc1nc(N)nc(C)[nH+]1 ZINC000883005743 591506593 /nfs/dbraw/zinc/50/65/93/591506593.db2.gz XGHCOVMVSWLVBO-MRVPVSSYSA-N 1 2 223.280 0.501 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)NC(C)(C)C ZINC000884045110 591824532 /nfs/dbraw/zinc/82/45/32/591824532.db2.gz IJRXPOOIZZPZFK-QMMMGPOBSA-N 1 2 228.292 0.348 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)NCCCC ZINC000884045456 591825041 /nfs/dbraw/zinc/82/50/41/591825041.db2.gz UPVNHULRNBTAEK-VIFPVBQESA-N 1 2 228.292 0.349 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)N(C)CCCC ZINC000884046203 591826455 /nfs/dbraw/zinc/82/64/55/591826455.db2.gz WAMNNNULKFEZEA-JTQLQIEISA-N 1 2 242.319 0.692 20 30 BCEDLO C=CCOCC(=O)OCC[N@@H+]1CCO[C@@H](C)C1 ZINC000800161914 591829653 /nfs/dbraw/zinc/82/96/53/591829653.db2.gz AIEHUGFLKJFAKA-NSHDSACASA-N 1 2 243.303 0.453 20 30 BCEDLO C=CCOCC(=O)OCC[N@H+]1CCO[C@@H](C)C1 ZINC000800161914 591829655 /nfs/dbraw/zinc/82/96/55/591829655.db2.gz AIEHUGFLKJFAKA-NSHDSACASA-N 1 2 243.303 0.453 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)NC[C@H]1C[C@@H]1C ZINC000884082848 591847184 /nfs/dbraw/zinc/84/71/84/591847184.db2.gz WWKHRSGYDZTFPH-AEJSXWLSSA-N 1 2 240.303 0.205 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)N[C@@H]1CC12CC2 ZINC000884369284 591918072 /nfs/dbraw/zinc/91/80/72/591918072.db2.gz YNRPDXJKANQXGO-DTWKUNHWSA-N 1 2 238.287 0.102 20 30 BCEDLO C=CCCNC(=O)C[C@H]([NH3+])C(=O)OCC=C ZINC000884400648 591924053 /nfs/dbraw/zinc/92/40/53/591924053.db2.gz OQYVWAICXZTBTP-VIFPVBQESA-N 1 2 226.276 0.125 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)NC/C=C\C ZINC000884439664 591934381 /nfs/dbraw/zinc/93/43/81/591934381.db2.gz MEQHZMOJGWLYSN-LVCFMKKZSA-N 1 2 226.276 0.125 20 30 BCEDLO CO[C@H](C)C(N)=[NH+]OCCCCCCO ZINC000134596894 591939367 /nfs/dbraw/zinc/93/93/67/591939367.db2.gz ZAXQRYPIHFDQMJ-SECBINFHSA-N 1 2 218.297 0.863 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)CCCSC)CC1 ZINC000134931788 591962268 /nfs/dbraw/zinc/96/22/68/591962268.db2.gz WQKRVHPLJKGALR-UHFFFAOYSA-N 1 2 240.372 0.907 20 30 BCEDLO CC(C)N(C(=O)CO[NH+]=C(N)CCO)C(C)C ZINC000136065077 592091684 /nfs/dbraw/zinc/09/16/84/592091684.db2.gz QOHPQBWVTUWHFH-UHFFFAOYSA-N 1 2 245.323 0.303 20 30 BCEDLO CC#CCN1CC[N@@H+](CC#CC)[C@H](CO)C1 ZINC000886371272 592220450 /nfs/dbraw/zinc/22/04/50/592220450.db2.gz IETVBCJACVDGPA-ZDUSSCGKSA-N 1 2 220.316 0.012 20 30 BCEDLO CC#CCN1CC[N@H+](CC#CC)C[C@H]1CO ZINC000886371272 592220447 /nfs/dbraw/zinc/22/04/47/592220447.db2.gz IETVBCJACVDGPA-ZDUSSCGKSA-N 1 2 220.316 0.012 20 30 BCEDLO CC#CCN1CC[N@@H+](CC#CC)C[C@H]1CO ZINC000886371272 592220448 /nfs/dbraw/zinc/22/04/48/592220448.db2.gz IETVBCJACVDGPA-ZDUSSCGKSA-N 1 2 220.316 0.012 20 30 BCEDLO CC#CCN1CC[N@H+](CC#CC)[C@H](CO)C1 ZINC000886371272 592220449 /nfs/dbraw/zinc/22/04/49/592220449.db2.gz IETVBCJACVDGPA-ZDUSSCGKSA-N 1 2 220.316 0.012 20 30 BCEDLO C#CCCNC(=O)[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000220562100 592318468 /nfs/dbraw/zinc/31/84/68/592318468.db2.gz CRHFPMCFHXMXHO-SECBINFHSA-N 1 2 217.272 0.654 20 30 BCEDLO C#CCCNC(=O)[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000220562100 592318474 /nfs/dbraw/zinc/31/84/74/592318474.db2.gz CRHFPMCFHXMXHO-SECBINFHSA-N 1 2 217.272 0.654 20 30 BCEDLO C#CCCC[N@H+]1CCSC[C@@H]1C(=O)OC ZINC000887075263 592435659 /nfs/dbraw/zinc/43/56/59/592435659.db2.gz ADGAYMKRCDBLNM-SNVBAGLBSA-N 1 2 227.329 0.990 20 30 BCEDLO C#CCCC[N@@H+]1CCSC[C@@H]1C(=O)OC ZINC000887075263 592435663 /nfs/dbraw/zinc/43/56/63/592435663.db2.gz ADGAYMKRCDBLNM-SNVBAGLBSA-N 1 2 227.329 0.990 20 30 BCEDLO CC#CCC[N@H+]1CCSC[C@H]1C(=O)OC ZINC000887075534 592435039 /nfs/dbraw/zinc/43/50/39/592435039.db2.gz HXXDRSRLPXNPGU-JTQLQIEISA-N 1 2 227.329 0.990 20 30 BCEDLO CC#CCC[N@@H+]1CCSC[C@H]1C(=O)OC ZINC000887075534 592435040 /nfs/dbraw/zinc/43/50/40/592435040.db2.gz HXXDRSRLPXNPGU-JTQLQIEISA-N 1 2 227.329 0.990 20 30 BCEDLO C#CCSCC(=O)NCCn1cc[nH+]c1 ZINC000887717842 592544969 /nfs/dbraw/zinc/54/49/69/592544969.db2.gz HEUBZOXEFIFPSE-UHFFFAOYSA-N 1 2 223.301 0.366 20 30 BCEDLO N#C[C@@H]1CCC[N@@H+](C[C@H]2CCC(=O)O2)C1 ZINC000932153818 635602797 /nfs/dbraw/zinc/60/27/97/635602797.db2.gz BUBFZDHKRCFECH-VHSXEESVSA-N 1 2 208.261 0.928 20 30 BCEDLO N#C[C@@H]1CCC[N@H+](C[C@H]2CCC(=O)O2)C1 ZINC000932153818 635602805 /nfs/dbraw/zinc/60/28/05/635602805.db2.gz BUBFZDHKRCFECH-VHSXEESVSA-N 1 2 208.261 0.928 20 30 BCEDLO C[C@H](CS(C)(=O)=O)[N@H+](C)CCCC#N ZINC000069864762 631319684 /nfs/dbraw/zinc/31/96/84/631319684.db2.gz VMZYBDZCQIBBPN-SECBINFHSA-N 1 2 218.322 0.655 20 30 BCEDLO C[C@H](CS(C)(=O)=O)[N@@H+](C)CCCC#N ZINC000069864762 631319689 /nfs/dbraw/zinc/31/96/89/631319689.db2.gz VMZYBDZCQIBBPN-SECBINFHSA-N 1 2 218.322 0.655 20 30 BCEDLO C#CC1(O)C[NH+](CCCCCCCO)C1 ZINC000934446944 631840701 /nfs/dbraw/zinc/84/07/01/631840701.db2.gz JRHKGTWRNYINSO-UHFFFAOYSA-N 1 2 211.305 0.609 20 30 BCEDLO C#CC[N@@H+]1CCO[C@]2(CCN(C(=O)CC)C2)C1 ZINC000972187493 631845998 /nfs/dbraw/zinc/84/59/98/631845998.db2.gz SQFOGEFQOLCLCG-CYBMUJFWSA-N 1 2 236.315 0.333 20 30 BCEDLO C#CC[N@H+]1CCO[C@]2(CCN(C(=O)CC)C2)C1 ZINC000972187493 631846003 /nfs/dbraw/zinc/84/60/03/631846003.db2.gz SQFOGEFQOLCLCG-CYBMUJFWSA-N 1 2 236.315 0.333 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCOC[C@@]1(C)C1CC1 ZINC000934482154 631876135 /nfs/dbraw/zinc/87/61/35/631876135.db2.gz BVIPMGZXKAIJGC-ZDUSSCGKSA-N 1 2 238.331 0.790 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCOC[C@@]1(C)C1CC1 ZINC000934482154 631876138 /nfs/dbraw/zinc/87/61/38/631876138.db2.gz BVIPMGZXKAIJGC-ZDUSSCGKSA-N 1 2 238.331 0.790 20 30 BCEDLO Cn1cc[nH+]c1[C@@H]1CCN(C(=O)NCCC#N)C1 ZINC000426418377 635710786 /nfs/dbraw/zinc/71/07/86/635710786.db2.gz GJJMPQLJWHSSCK-SNVBAGLBSA-N 1 2 247.302 0.833 20 30 BCEDLO Cn1cc[nH+]c1[C@H]1CCN(C(=O)NCCC#N)C1 ZINC000426418376 635711899 /nfs/dbraw/zinc/71/18/99/635711899.db2.gz GJJMPQLJWHSSCK-JTQLQIEISA-N 1 2 247.302 0.833 20 30 BCEDLO C=CC[N@@H+]1CCCC[C@@H]1CNC(=O)c1nc[nH]n1 ZINC001024715885 632839160 /nfs/dbraw/zinc/83/91/60/632839160.db2.gz LLJSLGUTXDXTFV-SNVBAGLBSA-N 1 2 249.318 0.575 20 30 BCEDLO C=CC[N@H+]1CCCC[C@@H]1CNC(=O)c1nc[nH]n1 ZINC001024715885 632839164 /nfs/dbraw/zinc/83/91/64/632839164.db2.gz LLJSLGUTXDXTFV-SNVBAGLBSA-N 1 2 249.318 0.575 20 30 BCEDLO C=CC[NH+]1CCN(C(=O)c2cnc(C)n2C)CC1 ZINC000949856054 632842357 /nfs/dbraw/zinc/84/23/57/632842357.db2.gz DLLZPWISJOEFRW-UHFFFAOYSA-N 1 2 248.330 0.672 20 30 BCEDLO Cc1cc(C)c(CNC(=O)NCC#CCO)c[nH+]1 ZINC000923765841 632886086 /nfs/dbraw/zinc/88/60/86/632886086.db2.gz CVBMZRZAANTXPR-UHFFFAOYSA-N 1 2 247.298 0.493 20 30 BCEDLO Cc1ccc(C[NH2+][C@H]2CCCN(O)C2=O)nn1 ZINC000895158063 636100737 /nfs/dbraw/zinc/10/07/37/636100737.db2.gz HNPNXIUIIAFIQL-JTQLQIEISA-N 1 2 236.275 0.255 20 30 BCEDLO Cc1csc(C[NH2+][C@@H]2CCCN(O)C2=O)n1 ZINC000895164084 636109827 /nfs/dbraw/zinc/10/98/27/636109827.db2.gz BQVJSJYJSDMLFZ-MRVPVSSYSA-N 1 2 241.316 0.921 20 30 BCEDLO C[C@H]([NH2+]CC1(C#N)CC1)c1cnnn1C ZINC000926875387 633764050 /nfs/dbraw/zinc/76/40/50/633764050.db2.gz ZFLXBRWIOODJJD-QMMMGPOBSA-N 1 2 205.265 0.769 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1nccn1C)[C@@H]1CCCO1 ZINC000309544497 633949184 /nfs/dbraw/zinc/94/91/84/633949184.db2.gz ZFUYWCWWWBOSFD-MNOVXSKESA-N 1 2 219.288 0.691 20 30 BCEDLO C=C(C)CC[N@@H+](C)C1CS(=O)(=O)C1 ZINC000931234982 634283473 /nfs/dbraw/zinc/28/34/73/634283473.db2.gz DBQRAMQHJAJDEB-UHFFFAOYSA-N 1 2 203.307 0.681 20 30 BCEDLO C=C(C)CC[N@H+](C)C1CS(=O)(=O)C1 ZINC000931234982 634283478 /nfs/dbraw/zinc/28/34/78/634283478.db2.gz DBQRAMQHJAJDEB-UHFFFAOYSA-N 1 2 203.307 0.681 20 30 BCEDLO NC(=[NH+]OCC1OCCO1)c1ccccc1 ZINC000194622088 634328363 /nfs/dbraw/zinc/32/83/63/634328363.db2.gz UFLPYQMRQQXUOD-UHFFFAOYSA-N 1 2 222.244 0.696 20 30 BCEDLO CN(C)c1ccncc1C=[NH+]N1CCC[C@@H]1CO ZINC000841662458 635182363 /nfs/dbraw/zinc/18/23/63/635182363.db2.gz WWXSEGOZDXHDCD-GFCCVEGCSA-N 1 2 248.330 0.938 20 30 BCEDLO C#CCN(C(=O)Cc1c[nH+]cn1C)C(C)C ZINC000928625951 636220063 /nfs/dbraw/zinc/22/00/63/636220063.db2.gz IYSNULHUXNLEKI-UHFFFAOYSA-N 1 2 219.288 0.833 20 30 BCEDLO C#CCO[C@@H](C)C(=O)NCc1[nH]c(C)c(C)[nH+]1 ZINC000896910757 636253128 /nfs/dbraw/zinc/25/31/28/636253128.db2.gz WIHXSNDTDUTEIU-JTQLQIEISA-N 1 2 235.287 0.681 20 30 BCEDLO C[C@@H]1[C@H](NCC#N)CCN1C(=O)Cc1c[nH+]c[nH]1 ZINC000987071999 636621417 /nfs/dbraw/zinc/62/14/17/636621417.db2.gz ZDOBFRKLLYUIJZ-MWLCHTKSSA-N 1 2 247.302 0.055 20 30 BCEDLO C[C@H]1C[C@@H](NCC#N)CN1C(=O)Cc1[nH]cc[nH+]1 ZINC000989609779 636866950 /nfs/dbraw/zinc/86/69/50/636866950.db2.gz RVICQNMYCNGDIJ-VHSXEESVSA-N 1 2 247.302 0.055 20 30 BCEDLO C#CC[N@H+]1CCCN(C(=O)c2nonc2C)CC1 ZINC000989793005 636879857 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/nfs/dbraw/zinc/17/56/31/637175631.db2.gz LKHJXDGPGKDKHZ-VIFPVBQESA-N 1 2 220.276 0.960 20 30 BCEDLO C#CCN(CC)C(=O)CNc1cccc[nH+]1 ZINC000900354330 637178967 /nfs/dbraw/zinc/17/89/67/637178967.db2.gz YGUPPAMSCQEVCL-UHFFFAOYSA-N 1 2 217.272 0.975 20 30 BCEDLO C=CC[C@H]([NH2+]CCC(C)(C)O)C(=O)OC ZINC000905764007 637918678 /nfs/dbraw/zinc/91/86/78/637918678.db2.gz FRQVWQCXFXQJQV-VIFPVBQESA-N 1 2 215.293 0.855 20 30 BCEDLO C=CC[C@@H]([NH2+]C[C@]1(C)CCC(=O)N1)C(=O)OC ZINC000905771822 637926945 /nfs/dbraw/zinc/92/69/45/637926945.db2.gz LGDDJSNXZSBCGY-SKDRFNHKSA-N 1 2 240.303 0.362 20 30 BCEDLO C=C[C@](C)(O)c1cn(Cc2ccc(N)[nH+]c2)nn1 ZINC000905818009 637943540 /nfs/dbraw/zinc/94/35/40/637943540.db2.gz ZCTXTNRGRAOBFY-LBPRGKRZSA-N 1 2 245.286 0.697 20 30 BCEDLO CC(C)(C#N)CNC(=O)Cc1c[nH]c[nH+]1 ZINC000907296835 638345592 /nfs/dbraw/zinc/34/55/92/638345592.db2.gz VBEKCGWIDYIYQQ-UHFFFAOYSA-N 1 2 206.249 0.618 20 30 BCEDLO C=CC[C@H](CO)NC(=O)Cc1c[nH]c[nH+]1 ZINC000907362739 638362355 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639670087 /nfs/dbraw/zinc/67/00/87/639670087.db2.gz FJALYTOXQMNWDJ-KOLCDFICSA-N 1 2 220.276 0.821 20 30 BCEDLO N#CC[C@@H](O)C[N@H+]1CCC[C@H]1c1cc[nH]n1 ZINC000930262797 639670094 /nfs/dbraw/zinc/67/00/94/639670094.db2.gz FJALYTOXQMNWDJ-KOLCDFICSA-N 1 2 220.276 0.821 20 30 BCEDLO CC[C@H](C)[N@@H+](CC(=O)OC)C[C@H](O)CC#N ZINC000930308736 639696597 /nfs/dbraw/zinc/69/65/97/639696597.db2.gz MZHWYUYQXHEATR-VHSXEESVSA-N 1 2 228.292 0.534 20 30 BCEDLO CC[C@H](C)[N@H+](CC(=O)OC)C[C@H](O)CC#N ZINC000930308736 639696604 /nfs/dbraw/zinc/69/66/04/639696604.db2.gz MZHWYUYQXHEATR-VHSXEESVSA-N 1 2 228.292 0.534 20 30 BCEDLO CC(C)(C#N)CCC[NH+]1CC(S(N)(=O)=O)C1 ZINC000930729864 639882193 /nfs/dbraw/zinc/88/21/93/639882193.db2.gz LRKOACRBYFKTIN-UHFFFAOYSA-N 1 2 245.348 0.289 20 30 BCEDLO C[C@H](CC#N)[NH2+]CC(=O)N1CCOC(C)(C)C1 ZINC000930868717 639959082 /nfs/dbraw/zinc/95/90/82/639959082.db2.gz SEEFRXKNXAFWCC-SNVBAGLBSA-N 1 2 239.319 0.516 20 30 BCEDLO C#CCN(C(=O)CCn1cc[nH+]c1)C1CSC1 ZINC000912369763 640042563 /nfs/dbraw/zinc/04/25/63/640042563.db2.gz WPJQAKYIAXBCJA-UHFFFAOYSA-N 1 2 249.339 0.850 20 30 BCEDLO C#CCCCCC[N@@H+](C)C1CS(=O)(=O)C1 ZINC000931233703 640107976 /nfs/dbraw/zinc/10/79/76/640107976.db2.gz NXGBCYPYCXMMER-UHFFFAOYSA-N 1 2 229.345 0.909 20 30 BCEDLO C#CCCCCC[N@H+](C)C1CS(=O)(=O)C1 ZINC000931233703 640107979 /nfs/dbraw/zinc/10/79/79/640107979.db2.gz NXGBCYPYCXMMER-UHFFFAOYSA-N 1 2 229.345 0.909 20 30 BCEDLO C[N@@H+]1CCN(C(=O)C#CC(C)(C)C)[C@H](CO)C1 ZINC000912737100 640187764 /nfs/dbraw/zinc/18/77/64/640187764.db2.gz FYZRSICHDAXEFC-NSHDSACASA-N 1 2 238.331 0.171 20 30 BCEDLO C[N@H+]1CCN(C(=O)C#CC(C)(C)C)[C@H](CO)C1 ZINC000912737100 640187766 /nfs/dbraw/zinc/18/77/66/640187766.db2.gz FYZRSICHDAXEFC-NSHDSACASA-N 1 2 238.331 0.171 20 30 BCEDLO N#CCNC(=O)C[NH+]1CCC(c2ncco2)CC1 ZINC000931448402 640210928 /nfs/dbraw/zinc/21/09/28/640210928.db2.gz CRCLRPQDJFNINT-UHFFFAOYSA-N 1 2 248.286 0.494 20 30 BCEDLO CCO[NH+]=C1CCCc2nc(N)ncc21 ZINC000382344819 711484819 /nfs/dbraw/zinc/48/48/19/711484819.db2.gz DNKSJOYYMJLIGW-UHFFFAOYSA-N 1 2 206.249 0.966 20 30 BCEDLO C#CC[C@H](COC)NC(=O)Cc1c[nH]c[nH+]1 ZINC000913348828 640357036 /nfs/dbraw/zinc/35/70/36/640357036.db2.gz XPWBVSGIDXBMTH-SECBINFHSA-N 1 2 221.260 0.107 20 30 BCEDLO N#CCCCC(=O)N1CC[NH2+][C@@H](c2cn[nH]c2)C1 ZINC000913452367 640372847 /nfs/dbraw/zinc/37/28/47/640372847.db2.gz BLXOGCFNIYTYED-LLVKDONJSA-N 1 2 247.302 0.576 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)C2CCOCC2)C1 ZINC001030047257 640542635 /nfs/dbraw/zinc/54/26/35/640542635.db2.gz LWICVMHTHYDFGC-UHFFFAOYSA-N 1 2 236.315 0.237 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)[C@@H]2C[C@H]2C)C1 ZINC001030074735 640577422 /nfs/dbraw/zinc/57/74/22/640577422.db2.gz OTIAARKERPVFGF-MWLCHTKSSA-N 1 2 206.289 0.466 20 30 BCEDLO C=CCC[NH+]1CC(NC(=O)c2cc(C)on2)C1 ZINC001030082673 640581718 /nfs/dbraw/zinc/58/17/18/640581718.db2.gz DWRDHHVIDDMSMH-UHFFFAOYSA-N 1 2 235.287 0.973 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)[C@H]2CCCO2)C1 ZINC001030086703 640584820 /nfs/dbraw/zinc/58/48/20/640584820.db2.gz FKBIGLQTZITXNB-LLVKDONJSA-N 1 2 224.304 0.542 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)C[C@H]2CCCO2)C1 ZINC001030121981 640611908 /nfs/dbraw/zinc/61/19/08/640611908.db2.gz YSSXKMDFNDSWRP-GFCCVEGCSA-N 1 2 238.331 0.932 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)c2cc(C)n[nH]2)C1 ZINC001030134093 640626147 /nfs/dbraw/zinc/62/61/47/640626147.db2.gz FDUWTLBWMOXOLL-UHFFFAOYSA-N 1 2 234.303 0.708 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)[C@H]2CCCOC2)C1 ZINC001030148513 640632465 /nfs/dbraw/zinc/63/24/65/640632465.db2.gz XSKRHEGQTFGTLO-NSHDSACASA-N 1 2 238.331 0.790 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)c2ccc(C#N)[nH]2)C1 ZINC001030222519 640692312 /nfs/dbraw/zinc/69/23/12/640692312.db2.gz GKMRYCGSHVHNPO-UHFFFAOYSA-N 1 2 244.298 0.876 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)[C@@H]2CC2(F)F)C1 ZINC001030286778 640730718 /nfs/dbraw/zinc/73/07/18/640730718.db2.gz SSDJCVKIIXYGNX-VIFPVBQESA-N 1 2 228.242 0.465 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)[C@@H]2CO[C@@H](C)C2)C1 ZINC001030557325 640910471 /nfs/dbraw/zinc/91/04/71/640910471.db2.gz KIDMPDUXJBRBTE-QWRGUYRKSA-N 1 2 238.331 0.788 20 30 BCEDLO COc1cc(C[NH2+]Cc2cnn[nH]2)ccc1C#N ZINC000598984984 640923663 /nfs/dbraw/zinc/92/36/63/640923663.db2.gz ZZKFUBPUFBNPSM-UHFFFAOYSA-N 1 2 243.270 0.975 20 30 BCEDLO C#CC1(O)C[NH+](CC2(O)CCCCC2)C1 ZINC000934446308 641145365 /nfs/dbraw/zinc/14/53/65/641145365.db2.gz YNWGYDCXDHKBOU-UHFFFAOYSA-N 1 2 209.289 0.362 20 30 BCEDLO C#CC1(O)C[NH+](C[C@@H](OCC)C2CC2)C1 ZINC000934453851 641150368 /nfs/dbraw/zinc/15/03/68/641150368.db2.gz RWFBUYUHNCVPIJ-LLVKDONJSA-N 1 2 209.289 0.481 20 30 BCEDLO Cn1ncnc1C[NH2+]Cc1ccc(C#N)cc1 ZINC000088572053 641370751 /nfs/dbraw/zinc/37/07/51/641370751.db2.gz SUPOLTMNZLVYGE-UHFFFAOYSA-N 1 2 227.271 0.977 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)c2cnc(C)n2C)C1 ZINC001030842879 641378773 /nfs/dbraw/zinc/37/87/73/641378773.db2.gz FLYOXGFCIHIUIW-UHFFFAOYSA-N 1 2 248.330 0.719 20 30 BCEDLO C=CC[NH+]1CC(NC(=O)C[C@@H]2CC[C@H](C)O2)C1 ZINC001030894849 641406384 /nfs/dbraw/zinc/40/63/84/641406384.db2.gz UFZBSYPIZDTGEU-JQWIXIFHSA-N 1 2 238.331 0.930 20 30 BCEDLO C=CCC[NH+]1CC(NC(=O)c2n[nH]cc2F)C1 ZINC001030910352 641415157 /nfs/dbraw/zinc/41/51/57/641415157.db2.gz IQZLALPZMPFFIQ-UHFFFAOYSA-N 1 2 238.266 0.539 20 30 BCEDLO C=C1CC(C)(C(=O)NC2C[NH+](C[C@H](C)O)C2)C1 ZINC001030924700 641425302 /nfs/dbraw/zinc/42/53/02/641425302.db2.gz XCROPHKNDLQXAS-JTQLQIEISA-N 1 2 238.331 0.524 20 30 BCEDLO C#Cc1cncc(C(=O)NC2C[NH+](CC)C2)c1 ZINC001030928253 641425855 /nfs/dbraw/zinc/42/58/55/641425855.db2.gz KTBVPIRCAOFLPI-UHFFFAOYSA-N 1 2 229.283 0.497 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2[nH]c(C)nc2C)C1 ZINC001030971778 641538605 /nfs/dbraw/zinc/53/86/05/641538605.db2.gz VQPJPQBBIHJHGR-UHFFFAOYSA-N 1 2 246.314 0.464 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)[C@H]2CCO[C@H]2C)C1 ZINC001031147819 641736338 /nfs/dbraw/zinc/73/63/38/641736338.db2.gz ZHKWUCOUHDJOQH-JQWIXIFHSA-N 1 2 238.331 0.788 20 30 BCEDLO C=CC[NH+]1CCN(C(=O)c2cncn2C)CC1 ZINC000949127033 641834742 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ZINC000192029176 641957775 /nfs/dbraw/zinc/95/77/75/641957775.db2.gz OSEOQWXKBDCXHF-UHFFFAOYSA-N 1 2 238.331 0.581 20 30 BCEDLO C=CC[N@@H+](C)CN1CC(=O)N(CC)C1=O ZINC000155052049 642373721 /nfs/dbraw/zinc/37/37/21/642373721.db2.gz SGQWSRBPUFEXQB-UHFFFAOYSA-N 1 2 211.265 0.346 20 30 BCEDLO C=CC[N@H+](C)CN1CC(=O)N(CC)C1=O ZINC000155052049 642373729 /nfs/dbraw/zinc/37/37/29/642373729.db2.gz SGQWSRBPUFEXQB-UHFFFAOYSA-N 1 2 211.265 0.346 20 30 BCEDLO C#CC[NH+]1CC(CNC(=O)c2ncccc2O)C1 ZINC001031629115 642407545 /nfs/dbraw/zinc/40/75/45/642407545.db2.gz KPDVVPRPZHWFNX-UHFFFAOYSA-N 1 2 245.282 0.082 20 30 BCEDLO C=CC[N@@H+](Cn1cnc(C(=O)OC)n1)C(C)C ZINC000921186917 642584037 /nfs/dbraw/zinc/58/40/37/642584037.db2.gz UPQBOIDUEDIEQN-UHFFFAOYSA-N 1 2 238.291 0.919 20 30 BCEDLO C=CC[N@H+](Cn1cnc(C(=O)OC)n1)C(C)C ZINC000921186917 642584045 /nfs/dbraw/zinc/58/40/45/642584045.db2.gz UPQBOIDUEDIEQN-UHFFFAOYSA-N 1 2 238.291 0.919 20 30 BCEDLO CCS(=O)(=O)CC[NH2+]C[C@H](C)C#N ZINC000233823649 642698547 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644908248 /nfs/dbraw/zinc/90/82/48/644908248.db2.gz NRXCEEVJSCLARO-SDDRHHMPSA-N 1 2 236.315 0.330 20 30 BCEDLO C#CC[N@@H+]1C[C@H]2CC[C@@H](C1)N2C(=O)[C@H](C)OC ZINC001017396722 644908254 /nfs/dbraw/zinc/90/82/54/644908254.db2.gz NRXCEEVJSCLARO-SDDRHHMPSA-N 1 2 236.315 0.330 20 30 BCEDLO C=CCOCC[N@@H+]1CCO[C@@H](C(=O)OCC)C1 ZINC000815052908 644949113 /nfs/dbraw/zinc/94/91/13/644949113.db2.gz GGZPALVFALYCCA-LLVKDONJSA-N 1 2 243.303 0.453 20 30 BCEDLO C=CCOCC[N@H+]1CCO[C@@H](C(=O)OCC)C1 ZINC000815052908 644949119 /nfs/dbraw/zinc/94/91/19/644949119.db2.gz GGZPALVFALYCCA-LLVKDONJSA-N 1 2 243.303 0.453 20 30 BCEDLO C#CC1CC[NH+](Cc2nnc3n2CCOC3)CC1 ZINC000830345588 645120891 /nfs/dbraw/zinc/12/08/91/645120891.db2.gz JLDSQUQITVHISA-UHFFFAOYSA-N 1 2 246.314 0.654 20 30 BCEDLO C=C(C)CONC(=O)NCc1c[nH+]cn1C ZINC000845609717 645371253 /nfs/dbraw/zinc/37/12/53/645371253.db2.gz ZIYZSBBEBNNTCG-UHFFFAOYSA-N 1 2 224.264 0.727 20 30 BCEDLO C#CC[C@@H]1CC[N@@H+](Cc2nnn(C)n2)C1 ZINC000862448532 645696424 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/nfs/dbraw/zinc/67/71/27/710677127.db2.gz WDVNKJIJVXXWLA-GFCCVEGCSA-N 1 2 247.273 0.658 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cncc(F)c1 ZINC001038159269 710677128 /nfs/dbraw/zinc/67/71/28/710677128.db2.gz WDVNKJIJVXXWLA-GFCCVEGCSA-N 1 2 247.273 0.658 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1ccc(C#N)[nH]1 ZINC001038171490 710677413 /nfs/dbraw/zinc/67/74/13/710677413.db2.gz ZVZXIWCGCCFHFZ-LLVKDONJSA-N 1 2 242.282 0.324 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccc(C#N)[nH]1 ZINC001038171490 710677414 /nfs/dbraw/zinc/67/74/14/710677414.db2.gz ZVZXIWCGCCFHFZ-LLVKDONJSA-N 1 2 242.282 0.324 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cc[nH]c1 ZINC001038279016 710682834 /nfs/dbraw/zinc/68/28/34/710682834.db2.gz AAFUTKOTENZMMF-NSHDSACASA-N 1 2 217.272 0.452 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cc[nH]c1 ZINC001038279016 710682835 /nfs/dbraw/zinc/68/28/35/710682835.db2.gz AAFUTKOTENZMMF-NSHDSACASA-N 1 2 217.272 0.452 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1conc1C ZINC001038655547 710699862 /nfs/dbraw/zinc/69/98/62/710699862.db2.gz AUYTURDNPRDVLR-LLVKDONJSA-N 1 2 247.298 0.810 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1conc1C ZINC001038655547 710699864 /nfs/dbraw/zinc/69/98/64/710699864.db2.gz AUYTURDNPRDVLR-LLVKDONJSA-N 1 2 247.298 0.810 20 30 BCEDLO C=C(C)CC[N@@H+]1CC[C@@H]1CNC(=O)c1nc[nH]n1 ZINC001038827644 710711380 /nfs/dbraw/zinc/71/13/80/710711380.db2.gz ZFORONHDVQQMQD-SNVBAGLBSA-N 1 2 249.318 0.575 20 30 BCEDLO C=C(C)CC[N@H+]1CC[C@@H]1CNC(=O)c1nc[nH]n1 ZINC001038827644 710711383 /nfs/dbraw/zinc/71/13/83/710711383.db2.gz ZFORONHDVQQMQD-SNVBAGLBSA-N 1 2 249.318 0.575 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1oncc1C ZINC001038871276 710712326 /nfs/dbraw/zinc/71/23/26/710712326.db2.gz AVUPUTUNLXMSDK-LLVKDONJSA-N 1 2 247.298 0.810 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1oncc1C ZINC001038871276 710712332 /nfs/dbraw/zinc/71/23/32/710712332.db2.gz AVUPUTUNLXMSDK-LLVKDONJSA-N 1 2 247.298 0.810 20 30 BCEDLO C=CC[N@H+]1CC[C@@H]1CNC(=O)c1oncc1C ZINC001038869065 710712802 /nfs/dbraw/zinc/71/28/02/710712802.db2.gz LJXHNIZAOCKZIO-SNVBAGLBSA-N 1 2 235.287 0.973 20 30 BCEDLO C=CC[N@@H+]1CC[C@@H]1CNC(=O)c1oncc1C ZINC001038869065 710712803 /nfs/dbraw/zinc/71/28/03/710712803.db2.gz LJXHNIZAOCKZIO-SNVBAGLBSA-N 1 2 235.287 0.973 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1cccnn1 ZINC001038844207 710713031 /nfs/dbraw/zinc/71/30/31/710713031.db2.gz KZDNRQTYSHZBPY-NSHDSACASA-N 1 2 244.298 0.304 20 30 BCEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1cccnn1 ZINC001038844207 710713036 /nfs/dbraw/zinc/71/30/36/710713036.db2.gz KZDNRQTYSHZBPY-NSHDSACASA-N 1 2 244.298 0.304 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cc(CC)on1 ZINC001038942471 710715351 /nfs/dbraw/zinc/71/53/51/710715351.db2.gz WVMHWYDEFWQAJL-SNVBAGLBSA-N 1 2 247.298 0.674 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cc(CC)on1 ZINC001038942471 710715354 /nfs/dbraw/zinc/71/53/54/710715354.db2.gz WVMHWYDEFWQAJL-SNVBAGLBSA-N 1 2 247.298 0.674 20 30 BCEDLO C=C(C)C[NH+]1CC(N(C)C(=O)[C@H]2CCCO2)C1 ZINC001042449053 710783978 /nfs/dbraw/zinc/78/39/78/710783978.db2.gz RCAPDOLHJUYIDN-GFCCVEGCSA-N 1 2 238.331 0.884 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)[C@H]2CCOC2)C1 ZINC001042518145 710789363 /nfs/dbraw/zinc/78/93/63/710789363.db2.gz RUAGWRZDFBOPMK-JTQLQIEISA-N 1 2 224.304 0.352 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)c2ccnn2C)C1 ZINC001042523410 710789724 /nfs/dbraw/zinc/78/97/24/710789724.db2.gz ALRGEHMJOVNUSC-UHFFFAOYSA-N 1 2 246.314 0.200 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)Cc2cc(C)n[nH]2)C1 ZINC001042598731 710794975 /nfs/dbraw/zinc/79/49/75/710794975.db2.gz CQFWXFPWWFPLNA-UHFFFAOYSA-N 1 2 248.330 0.589 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)c2cn[nH]c(=O)c2)C1 ZINC001043003765 710802208 /nfs/dbraw/zinc/80/22/08/710802208.db2.gz KEBISHDCHSYLFF-UHFFFAOYSA-N 1 2 248.286 0.124 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)c2cnco2)C1 ZINC001043497717 710807217 /nfs/dbraw/zinc/80/72/17/710807217.db2.gz RQPJLXSFHJLNSN-UHFFFAOYSA-N 1 2 233.271 0.454 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)[C@H]2[C@@H]3COC[C@@H]32)C1 ZINC001043548173 710808412 /nfs/dbraw/zinc/80/84/12/710808412.db2.gz WIVMGAIRABNUJE-GDNZZTSVSA-N 1 2 236.315 0.207 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)[C@@H]2CCO[C@@H]2C)C1 ZINC001044094643 710818795 /nfs/dbraw/zinc/81/87/95/710818795.db2.gz RMHBSXPHIPHZHJ-ZYHUDNBSSA-N 1 2 238.331 0.740 20 30 BCEDLO C=CC[N@H+]1C[C@H](NC(=O)c2nc[nH]n2)CC[C@H]1C ZINC001071907483 711209124 /nfs/dbraw/zinc/20/91/24/711209124.db2.gz AAGSENRBZQIDDT-NXEZZACHSA-N 1 2 249.318 0.573 20 30 BCEDLO C=CC[N@@H+]1C[C@H](NC(=O)c2nc[nH]n2)CC[C@H]1C ZINC001071907483 711209126 /nfs/dbraw/zinc/20/91/26/711209126.db2.gz AAGSENRBZQIDDT-NXEZZACHSA-N 1 2 249.318 0.573 20 30 BCEDLO C=C(Cl)C[N@@H+]1CCCO[C@H](CNC(C)=O)C1 ZINC001073499326 711440330 /nfs/dbraw/zinc/44/03/30/711440330.db2.gz JMPMFWYOCRNAGK-LLVKDONJSA-N 1 2 246.738 0.966 20 30 BCEDLO C=C(Cl)C[N@H+]1CCCO[C@H](CNC(C)=O)C1 ZINC001073499326 711440332 /nfs/dbraw/zinc/44/03/32/711440332.db2.gz JMPMFWYOCRNAGK-LLVKDONJSA-N 1 2 246.738 0.966 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cnccc1C ZINC001038137925 710674774 /nfs/dbraw/zinc/67/47/74/710674774.db2.gz OSNBPTAHFFOJEL-GFCCVEGCSA-N 1 2 243.310 0.827 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cnccc1C ZINC001038137925 710674781 /nfs/dbraw/zinc/67/47/81/710674781.db2.gz OSNBPTAHFFOJEL-GFCCVEGCSA-N 1 2 243.310 0.827 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1[nH]ccc1C ZINC001038211702 710678069 /nfs/dbraw/zinc/67/80/69/710678069.db2.gz MSQVWQXVHLQGLE-NSHDSACASA-N 1 2 231.299 0.760 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1[nH]ccc1C ZINC001038211702 710678072 /nfs/dbraw/zinc/67/80/72/710678072.db2.gz MSQVWQXVHLQGLE-NSHDSACASA-N 1 2 231.299 0.760 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)C2CCOCC2)C1 ZINC001042400461 710780791 /nfs/dbraw/zinc/78/07/91/710780791.db2.gz DRWMSMSKLAOBFU-UHFFFAOYSA-N 1 2 238.331 0.742 20 30 BCEDLO C#CC[N@H+]1CC[C@](C)(NC(=O)c2ccns2)C1 ZINC001046358165 710860415 /nfs/dbraw/zinc/86/04/15/710860415.db2.gz YTAIPTMNBBVMGA-LBPRGKRZSA-N 1 2 249.339 0.971 20 30 BCEDLO C#CC[N@@H+]1CC[C@](C)(NC(=O)c2ccns2)C1 ZINC001046358165 710860420 /nfs/dbraw/zinc/86/04/20/710860420.db2.gz YTAIPTMNBBVMGA-LBPRGKRZSA-N 1 2 249.339 0.971 20 30 BCEDLO CS(=O)(=O)CC[N@@H+]1CCC[C@H](CC#N)C1 ZINC000397621170 711387657 /nfs/dbraw/zinc/38/76/57/711387657.db2.gz QRCXEPFCRNEZHP-SNVBAGLBSA-N 1 2 230.333 0.657 20 30 BCEDLO CS(=O)(=O)CC[N@H+]1CCC[C@H](CC#N)C1 ZINC000397621170 711387660 /nfs/dbraw/zinc/38/76/60/711387660.db2.gz QRCXEPFCRNEZHP-SNVBAGLBSA-N 1 2 230.333 0.657 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1c(C)ccn1C ZINC001038192278 711482061 /nfs/dbraw/zinc/48/20/61/711482061.db2.gz WNJNYPHNHUDKPG-LBPRGKRZSA-N 1 2 245.326 0.771 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1c(C)ccn1C ZINC001038192278 711482064 /nfs/dbraw/zinc/48/20/64/711482064.db2.gz WNJNYPHNHUDKPG-LBPRGKRZSA-N 1 2 245.326 0.771 20 30 BCEDLO CC[N@H+](CC(=O)N(C)C)Cc1cncc(C#N)c1 ZINC000721541842 711620321 /nfs/dbraw/zinc/62/03/21/711620321.db2.gz VDLGOXUCBFBZSB-UHFFFAOYSA-N 1 2 246.314 0.863 20 30 BCEDLO CC[N@@H+](CC(=O)N(C)C)Cc1cncc(C#N)c1 ZINC000721541842 711620322 /nfs/dbraw/zinc/62/03/22/711620322.db2.gz VDLGOXUCBFBZSB-UHFFFAOYSA-N 1 2 246.314 0.863 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1nocc1C ZINC001038897807 711757640 /nfs/dbraw/zinc/75/76/40/711757640.db2.gz FHRNEQJGDIUTPS-JTQLQIEISA-N 1 2 233.271 0.420 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1nocc1C ZINC001038897807 711757643 /nfs/dbraw/zinc/75/76/43/711757643.db2.gz FHRNEQJGDIUTPS-JTQLQIEISA-N 1 2 233.271 0.420 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cc(C)n(C)n1 ZINC001038103837 711782306 /nfs/dbraw/zinc/78/23/06/711782306.db2.gz AHLHRFLWQGISDD-LLVKDONJSA-N 1 2 246.314 0.166 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cc(C)n(C)n1 ZINC001038103837 711782308 /nfs/dbraw/zinc/78/23/08/711782308.db2.gz AHLHRFLWQGISDD-LLVKDONJSA-N 1 2 246.314 0.166 20 30 BCEDLO C=CC[N@@H+]1CC[C@H]1CNC(=O)c1cocn1 ZINC001038114325 711799871 /nfs/dbraw/zinc/79/98/71/711799871.db2.gz HYQPPEBNYHZJLK-VIFPVBQESA-N 1 2 221.260 0.665 20 30 BCEDLO C=CC[N@H+]1CC[C@H]1CNC(=O)c1cocn1 ZINC001038114325 711799872 /nfs/dbraw/zinc/79/98/72/711799872.db2.gz HYQPPEBNYHZJLK-VIFPVBQESA-N 1 2 221.260 0.665 20 30 BCEDLO C[C@H](C#N)C(=O)N1CC[NH2+][C@H](c2cnn(C)c2)C1 ZINC000913470508 711822511 /nfs/dbraw/zinc/82/25/11/711822511.db2.gz XYOLTOFLGMIUHR-KOLCDFICSA-N 1 2 247.302 0.053 20 30 BCEDLO C=CCCC(=O)N1CC[NH2+][C@@H](c2cnn(C)c2)C1 ZINC000913470631 711822641 /nfs/dbraw/zinc/82/26/41/711822641.db2.gz WXFITGICCOHXDS-GFCCVEGCSA-N 1 2 248.330 0.859 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1c[nH]nc1C ZINC001038566104 711841301 /nfs/dbraw/zinc/84/13/01/711841301.db2.gz BEGMLRHEJNQVSA-SNVBAGLBSA-N 1 2 232.287 0.155 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1c[nH]nc1C ZINC001038566104 711841303 /nfs/dbraw/zinc/84/13/03/711841303.db2.gz BEGMLRHEJNQVSA-SNVBAGLBSA-N 1 2 232.287 0.155 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1CC1(C)C ZINC001032359316 711914010 /nfs/dbraw/zinc/91/40/10/711914010.db2.gz NZSALXKNDJQCKW-SDDRHHMPSA-N 1 2 232.327 0.951 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1CC1(C)C ZINC001032359316 711914011 /nfs/dbraw/zinc/91/40/11/711914011.db2.gz NZSALXKNDJQCKW-SDDRHHMPSA-N 1 2 232.327 0.951 20 30 BCEDLO C=CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1ncccn1 ZINC001032693693 711933455 /nfs/dbraw/zinc/93/34/55/711933455.db2.gz NLYLCVXNGIEBDO-QWRGUYRKSA-N 1 2 244.298 0.561 20 30 BCEDLO C=CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1ncccn1 ZINC001032693693 711933457 /nfs/dbraw/zinc/93/34/57/711933457.db2.gz NLYLCVXNGIEBDO-QWRGUYRKSA-N 1 2 244.298 0.561 20 30 BCEDLO C=CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccon1 ZINC001038082758 711952129 /nfs/dbraw/zinc/95/21/29/711952129.db2.gz HALZZBQAUKSHHG-SECBINFHSA-N 1 2 221.260 0.665 20 30 BCEDLO C=CC[N@H+]1CC[C@@H]1CNC(=O)c1ccon1 ZINC001038082758 711952133 /nfs/dbraw/zinc/95/21/33/711952133.db2.gz HALZZBQAUKSHHG-SECBINFHSA-N 1 2 221.260 0.665 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cc(C)n[nH]1 ZINC001038084752 711954320 /nfs/dbraw/zinc/95/43/20/711954320.db2.gz XDSRIHIXPXMYPI-SNVBAGLBSA-N 1 2 232.287 0.155 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cc(C)n[nH]1 ZINC001038084752 711954321 /nfs/dbraw/zinc/95/43/21/711954321.db2.gz XDSRIHIXPXMYPI-SNVBAGLBSA-N 1 2 232.287 0.155 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cncnc1C ZINC001038086729 711956227 /nfs/dbraw/zinc/95/62/27/711956227.db2.gz SAEBMIDSCFKSJS-LLVKDONJSA-N 1 2 244.298 0.222 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cncnc1C ZINC001038086729 711956231 /nfs/dbraw/zinc/95/62/31/711956231.db2.gz SAEBMIDSCFKSJS-LLVKDONJSA-N 1 2 244.298 0.222 20 30 BCEDLO C=CC[N@H+]1CC[C@H](N(C)C(=O)Cc2ncn[nH]2)C1 ZINC001033563397 712004495 /nfs/dbraw/zinc/00/44/95/712004495.db2.gz WARHXFBTGGOFPR-JTQLQIEISA-N 1 2 249.318 0.066 20 30 BCEDLO C=CC[N@@H+]1CC[C@H](N(C)C(=O)Cc2ncn[nH]2)C1 ZINC001033563397 712004497 /nfs/dbraw/zinc/00/44/97/712004497.db2.gz WARHXFBTGGOFPR-JTQLQIEISA-N 1 2 249.318 0.066 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1CC[C@H](OCC)C1 ZINC000701829757 712030022 /nfs/dbraw/zinc/03/00/22/712030022.db2.gz QYBHFLVEFXIAQN-UWVGGRQHSA-N 1 2 213.277 0.825 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1CC[C@H](OCC)C1 ZINC000701829757 712030023 /nfs/dbraw/zinc/03/00/23/712030023.db2.gz QYBHFLVEFXIAQN-UWVGGRQHSA-N 1 2 213.277 0.825 20 30 BCEDLO Cc1nc(C#N)cc(N2CC(n3cc[nH+]c3)C2)n1 ZINC000707580095 712175462 /nfs/dbraw/zinc/17/54/62/712175462.db2.gz BQNORDHRDGTXRN-UHFFFAOYSA-N 1 2 240.270 0.915 20 30 BCEDLO C#CC1(O)CC[NH+](Cc2nccc(C)n2)CC1 ZINC000708103126 712182052 /nfs/dbraw/zinc/18/20/52/712182052.db2.gz RTLDOSDKBXKJGG-UHFFFAOYSA-N 1 2 231.299 0.745 20 30 BCEDLO C#CC1(O)CC[NH+](Cc2ncc[nH]2)CC1 ZINC000708143391 712183035 /nfs/dbraw/zinc/18/30/35/712183035.db2.gz YRHWBYONJMGQPD-UHFFFAOYSA-N 1 2 205.261 0.370 20 30 BCEDLO C=CCNC(=O)C[NH2+]Cc1nccn1C1CC1 ZINC000711754180 712325110 /nfs/dbraw/zinc/32/51/10/712325110.db2.gz BBKHQBSTCPSLRH-UHFFFAOYSA-N 1 2 234.303 0.610 20 30 BCEDLO C[C@@H](CC#N)N[NH+]=Cc1cnc(N)nc1 ZINC000379775564 712399066 /nfs/dbraw/zinc/39/90/66/712399066.db2.gz CRYRNDIKHSPPQT-ZETCQYMHSA-N 1 2 204.237 0.115 20 30 BCEDLO C#CCC[C@H](O)CNc1nc[nH+]c(N)c1OC ZINC000717957313 712735041 /nfs/dbraw/zinc/73/50/41/712735041.db2.gz WVVSACBQPDUFEE-QMMMGPOBSA-N 1 2 236.275 0.254 20 30 BCEDLO C#CCC[C@H](O)CNc1[nH+]cnc(N)c1OC ZINC000717957313 712735042 /nfs/dbraw/zinc/73/50/42/712735042.db2.gz WVVSACBQPDUFEE-QMMMGPOBSA-N 1 2 236.275 0.254 20 30 BCEDLO C#CC[N@H+]1CCC[C@H](c2n[nH]c(C)n2)C1 ZINC000268530457 398141012 /nfs/dbraw/zinc/14/10/12/398141012.db2.gz YUHIJAYVAQUAOC-JTQLQIEISA-N 1 2 204.277 0.926 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H](c2n[nH]c(C)n2)C1 ZINC000268530457 398141014 /nfs/dbraw/zinc/14/10/14/398141014.db2.gz YUHIJAYVAQUAOC-JTQLQIEISA-N 1 2 204.277 0.926 20 30 BCEDLO N#CCCC[N@@H+]1CCO[C@@H](Cn2cccn2)C1 ZINC000105889362 136212272 /nfs/dbraw/zinc/21/22/72/136212272.db2.gz YRQIZFGQVCRLAQ-GFCCVEGCSA-N 1 2 234.303 0.888 20 30 BCEDLO N#CCCC[N@H+]1CCO[C@@H](Cn2cccn2)C1 ZINC000105889362 136212273 /nfs/dbraw/zinc/21/22/73/136212273.db2.gz YRQIZFGQVCRLAQ-GFCCVEGCSA-N 1 2 234.303 0.888 20 30 BCEDLO N#CCCCCNC(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000602249661 349486447 /nfs/dbraw/zinc/48/64/47/349486447.db2.gz WRKPHAUHIRQOEJ-SNVBAGLBSA-N 1 2 247.302 0.801 20 30 BCEDLO Cc1nocc1C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000602335200 349508800 /nfs/dbraw/zinc/50/88/00/349508800.db2.gz VHBXBHQYIRSKBN-NSHDSACASA-N 1 2 236.275 0.557 20 30 BCEDLO CC#CC[N@H+](C)CC(=O)Nc1c(C)nn(C)c1C ZINC000339752113 398162865 /nfs/dbraw/zinc/16/28/65/398162865.db2.gz JVPUQASEVHTZAY-UHFFFAOYSA-N 1 2 248.330 0.931 20 30 BCEDLO CC#CC[N@@H+](C)CC(=O)Nc1c(C)nn(C)c1C ZINC000339752113 398162866 /nfs/dbraw/zinc/16/28/66/398162866.db2.gz JVPUQASEVHTZAY-UHFFFAOYSA-N 1 2 248.330 0.931 20 30 BCEDLO CC#CC[N@@H+]1CC(C)(C)O[C@@H]2COC[C@H]21 ZINC000649911288 398186681 /nfs/dbraw/zinc/18/66/81/398186681.db2.gz WEFQEIOEHNCJLS-GHMZBOCLSA-N 1 2 209.289 0.888 20 30 BCEDLO CC#CC[N@H+]1CC(C)(C)O[C@@H]2COC[C@H]21 ZINC000649911288 398186684 /nfs/dbraw/zinc/18/66/84/398186684.db2.gz WEFQEIOEHNCJLS-GHMZBOCLSA-N 1 2 209.289 0.888 20 30 BCEDLO C=CCN1CC[C@H]([N@H+]2CCOC(C)(C)C2)C1=O ZINC000334183226 398193215 /nfs/dbraw/zinc/19/32/15/398193215.db2.gz FMKVJFNBPAYRRZ-NSHDSACASA-N 1 2 238.331 0.884 20 30 BCEDLO C=CCN1CC[C@H]([N@@H+]2CCOC(C)(C)C2)C1=O ZINC000334183226 398193222 /nfs/dbraw/zinc/19/32/22/398193222.db2.gz FMKVJFNBPAYRRZ-NSHDSACASA-N 1 2 238.331 0.884 20 30 BCEDLO N#Cc1cc(NCC[NH+]2CCOCC2)ccn1 ZINC000061811617 398217102 /nfs/dbraw/zinc/21/71/02/398217102.db2.gz YGISZMFJLAXLAL-UHFFFAOYSA-N 1 2 232.287 0.697 20 30 BCEDLO C=C(C)CNC(=O)N[C@@H](C)C[NH+]1CCOCC1 ZINC000162036914 136226780 /nfs/dbraw/zinc/22/67/80/136226780.db2.gz BXQLYKUANZDVLO-NSHDSACASA-N 1 2 241.335 0.582 20 30 BCEDLO C[N@H+](CC(N)=O)Cc1ccc(C#N)cc1F ZINC000037268572 361793835 /nfs/dbraw/zinc/79/38/35/361793835.db2.gz HVJYPMSDHGCPBH-UHFFFAOYSA-N 1 2 221.235 0.614 20 30 BCEDLO C[N@@H+](CC(N)=O)Cc1ccc(C#N)cc1F ZINC000037268572 361793839 /nfs/dbraw/zinc/79/38/39/361793839.db2.gz HVJYPMSDHGCPBH-UHFFFAOYSA-N 1 2 221.235 0.614 20 30 BCEDLO C[N@H+](CCC#N)C[C@H](O)COC[C@@H]1CCCO1 ZINC000098072128 323003556 /nfs/dbraw/zinc/00/35/56/323003556.db2.gz WCNDKYTUTWBLKF-RYUDHWBXSA-N 1 2 242.319 0.388 20 30 BCEDLO C[N@@H+](CCC#N)C[C@H](O)COC[C@@H]1CCCO1 ZINC000098072128 323003557 /nfs/dbraw/zinc/00/35/57/323003557.db2.gz WCNDKYTUTWBLKF-RYUDHWBXSA-N 1 2 242.319 0.388 20 30 BCEDLO Cc1cc(NC[C@@]2(O)CCOC2)c(C#N)c[nH+]1 ZINC000398988773 398242980 /nfs/dbraw/zinc/24/29/80/398242980.db2.gz IXENLWXKPCDSON-LBPRGKRZSA-N 1 2 233.271 0.247 20 30 BCEDLO CC#CC[N@H+](C)[C@@H]1CCN(c2cnn(C)c2)C1=O ZINC000293206820 136229811 /nfs/dbraw/zinc/22/98/11/136229811.db2.gz RAWRGXFPJAGGTA-GFCCVEGCSA-N 1 2 246.314 0.481 20 30 BCEDLO CC#CC[N@@H+](C)[C@@H]1CCN(c2cnn(C)c2)C1=O ZINC000293206820 136229812 /nfs/dbraw/zinc/22/98/12/136229812.db2.gz RAWRGXFPJAGGTA-GFCCVEGCSA-N 1 2 246.314 0.481 20 30 BCEDLO C=CCC[C@H](CO)NC(=O)Cn1cc[nH+]c1 ZINC000320294943 342733215 /nfs/dbraw/zinc/73/32/15/342733215.db2.gz QZPMYXXXTZQJOY-SNVBAGLBSA-N 1 2 223.276 0.326 20 30 BCEDLO C[C@@H](Cc1c[nH+]c[nH]1)C(=O)N1CC(C)(C#N)C1 ZINC000583331982 342735313 /nfs/dbraw/zinc/73/53/13/342735313.db2.gz SXZIQJKOBQYWGY-VIFPVBQESA-N 1 2 232.287 0.960 20 30 BCEDLO C[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CC(C)(C#N)C1 ZINC000583331982 342735314 /nfs/dbraw/zinc/73/53/14/342735314.db2.gz SXZIQJKOBQYWGY-VIFPVBQESA-N 1 2 232.287 0.960 20 30 BCEDLO N#CC1(C[N@@H+]2CCN3CCOC[C@H]3C2)CC1 ZINC000348774557 136238796 /nfs/dbraw/zinc/23/87/96/136238796.db2.gz KLBRHDMVJRCVAK-LLVKDONJSA-N 1 2 221.304 0.307 20 30 BCEDLO N#CC1(C[N@H+]2CCN3CCOC[C@H]3C2)CC1 ZINC000348774557 136238797 /nfs/dbraw/zinc/23/87/97/136238797.db2.gz KLBRHDMVJRCVAK-LLVKDONJSA-N 1 2 221.304 0.307 20 30 BCEDLO CC#CC[NH2+]Cc1cn(CCOCC)nn1 ZINC000640752944 361995556 /nfs/dbraw/zinc/99/55/56/361995556.db2.gz XBOZBJFPOXRWED-UHFFFAOYSA-N 1 2 222.292 0.428 20 30 BCEDLO C[N@H+](CCCC#N)[C@H]1CCS(=O)(=O)C1 ZINC000035179736 342885110 /nfs/dbraw/zinc/88/51/10/342885110.db2.gz ZLVMHXGCTBDLCU-VIFPVBQESA-N 1 2 216.306 0.409 20 30 BCEDLO C[N@@H+](CCCC#N)[C@H]1CCS(=O)(=O)C1 ZINC000035179736 342885112 /nfs/dbraw/zinc/88/51/12/342885112.db2.gz ZLVMHXGCTBDLCU-VIFPVBQESA-N 1 2 216.306 0.409 20 30 BCEDLO CN(C(=O)NCc1c[nH+]cn1C)[C@@H]1CCOC1 ZINC000329676081 136246130 /nfs/dbraw/zinc/24/61/30/136246130.db2.gz UPIYZHSVSDDBJW-SECBINFHSA-N 1 2 238.291 0.555 20 30 BCEDLO CCn1cc(C[NH+]2CCN(CC#N)CC2)cn1 ZINC000103882580 398322403 /nfs/dbraw/zinc/32/24/03/398322403.db2.gz AHECVTRKFCMZJT-UHFFFAOYSA-N 1 2 233.319 0.544 20 30 BCEDLO CO[C@@H](C(=O)N[C@](C)(C#N)C[NH+](C)C)C1CC1 ZINC000580317268 346906749 /nfs/dbraw/zinc/90/67/49/346906749.db2.gz SELLXAXUIXNVHY-ZYHUDNBSSA-N 1 2 239.319 0.371 20 30 BCEDLO CCn1cc[nH+]c1/C=C\C(=O)N[C@@H](C)C#N ZINC000493642722 529560564 /nfs/dbraw/zinc/56/05/64/529560564.db2.gz LNJXXYDMCYEYAA-WBSSQXGSSA-N 1 2 218.260 0.944 20 30 BCEDLO C=C(C)C[C@@H]([NH2+][C@@H]1CCOC1)C(=O)OC ZINC000602735408 349720838 /nfs/dbraw/zinc/72/08/38/349720838.db2.gz WRYHQQSCSQUPKQ-NXEZZACHSA-N 1 2 213.277 0.873 20 30 BCEDLO Cc1cnn(C)c1C[NH+]1CCN(CCC#N)CC1 ZINC000602747610 349711838 /nfs/dbraw/zinc/71/18/38/349711838.db2.gz DIYPYGAVNNURFS-UHFFFAOYSA-N 1 2 247.346 0.760 20 30 BCEDLO COCC[N@H+](CCC#N)C[C@@H]1CCc2ncnn21 ZINC000602778613 349745177 /nfs/dbraw/zinc/74/51/77/349745177.db2.gz MMXDCLYIBQQBAI-NSHDSACASA-N 1 2 249.318 0.627 20 30 BCEDLO COCC[N@@H+](CCC#N)C[C@@H]1CCc2ncnn21 ZINC000602778613 349745180 /nfs/dbraw/zinc/74/51/80/349745180.db2.gz MMXDCLYIBQQBAI-NSHDSACASA-N 1 2 249.318 0.627 20 30 BCEDLO C[N@H+](CCC#N)C[C@H]1CCc2ncnn21 ZINC000602783399 349748279 /nfs/dbraw/zinc/74/82/79/349748279.db2.gz ZVKJFWXKXVJULB-SECBINFHSA-N 1 2 205.265 0.611 20 30 BCEDLO C[N@@H+](CCC#N)C[C@H]1CCc2ncnn21 ZINC000602783399 349748284 /nfs/dbraw/zinc/74/82/84/349748284.db2.gz ZVKJFWXKXVJULB-SECBINFHSA-N 1 2 205.265 0.611 20 30 BCEDLO COC[C@@H](C(N)=O)[N@H+](C)CC1(CC#N)CC1 ZINC000602831525 349767408 /nfs/dbraw/zinc/76/74/08/349767408.db2.gz IUYZSNXCDMNBPF-VIFPVBQESA-N 1 2 225.292 0.112 20 30 BCEDLO COC[C@@H](C(N)=O)[N@@H+](C)CC1(CC#N)CC1 ZINC000602831525 349767412 /nfs/dbraw/zinc/76/74/12/349767412.db2.gz IUYZSNXCDMNBPF-VIFPVBQESA-N 1 2 225.292 0.112 20 30 BCEDLO [O-]C(=[NH+][C@@H]1CCc2[nH]c[nH+]c2C1)N1CC(F)C1 ZINC000329734903 136261112 /nfs/dbraw/zinc/26/11/12/136261112.db2.gz KOTABMYLCDVQHP-MRVPVSSYSA-N 1 2 238.266 0.835 20 30 BCEDLO [O-]C(=[NH+][C@@H]1CCc2[nH+]c[nH]c2C1)N1CC(F)C1 ZINC000329734903 136261113 /nfs/dbraw/zinc/26/11/13/136261113.db2.gz KOTABMYLCDVQHP-MRVPVSSYSA-N 1 2 238.266 0.835 20 30 BCEDLO C[C@H](CC#N)[NH2+][C@H](C)C(=O)NC[C@@H]1CCCO1 ZINC000602861299 349772396 /nfs/dbraw/zinc/77/23/96/349772396.db2.gz GAMXLDVUWJEFQT-MXWKQRLJSA-N 1 2 239.319 0.562 20 30 BCEDLO CCCCNC(=O)NC(=O)C[NH2+][C@H](C)CC#N ZINC000602862923 349774338 /nfs/dbraw/zinc/77/43/38/349774338.db2.gz MUPWHLBBJNBLQY-SECBINFHSA-N 1 2 240.307 0.504 20 30 BCEDLO CCN(CCC#N)C(=O)C[NH2+][C@@H](C)CC#N ZINC000602862766 349774818 /nfs/dbraw/zinc/77/48/18/349774818.db2.gz LXSJYGORCJLQBV-JTQLQIEISA-N 1 2 222.292 0.640 20 30 BCEDLO C[C@@H](O)[C@@H]1C[N@H+](CC2(CC#N)CC2)CCO1 ZINC000602845697 349782646 /nfs/dbraw/zinc/78/26/46/349782646.db2.gz JVJOPTSXUGTTMP-MNOVXSKESA-N 1 2 224.304 0.762 20 30 BCEDLO C[C@@H](O)[C@@H]1C[N@@H+](CC2(CC#N)CC2)CCO1 ZINC000602845697 349782649 /nfs/dbraw/zinc/78/26/49/349782649.db2.gz JVJOPTSXUGTTMP-MNOVXSKESA-N 1 2 224.304 0.762 20 30 BCEDLO CC(C)[C@](C)(C#N)NC(=O)C[NH2+][C@H](C)CC#N ZINC000602860256 349771986 /nfs/dbraw/zinc/77/19/86/349771986.db2.gz APOJOFAVLGSXFO-PWSUYJOCSA-N 1 2 236.319 0.933 20 30 BCEDLO COC(=O)[C@H](C)[NH+]1C[C@@H](C)N(CC#N)[C@H](C)C1 ZINC000602855215 349788199 /nfs/dbraw/zinc/78/81/99/349788199.db2.gz GNEBGMFZGCLQCA-MXWKQRLJSA-N 1 2 239.319 0.466 20 30 BCEDLO CC#CC[N@H+]1CCC[C@H](O)[C@@H]1C(=O)OC ZINC000189559020 187228787 /nfs/dbraw/zinc/22/87/87/187228787.db2.gz HNVHWIHDZWWHSP-VHSXEESVSA-N 1 2 211.261 0.008 20 30 BCEDLO CC#CC[N@@H+]1CCC[C@H](O)[C@@H]1C(=O)OC ZINC000189559020 187228790 /nfs/dbraw/zinc/22/87/90/187228790.db2.gz HNVHWIHDZWWHSP-VHSXEESVSA-N 1 2 211.261 0.008 20 30 BCEDLO C=C(C)Cn1cc([C@@H]2COCC[NH2+]2)nn1 ZINC000640803763 362050973 /nfs/dbraw/zinc/05/09/73/362050973.db2.gz OUILGABLQZEAOD-JTQLQIEISA-N 1 2 208.265 0.515 20 30 BCEDLO C=C(Br)C[N@H+]1CC[C@@H](NC(N)=O)C1 ZINC000270581625 187236364 /nfs/dbraw/zinc/23/63/64/187236364.db2.gz CSBPVSDRWVNOGB-SSDOTTSWSA-N 1 2 248.124 0.638 20 30 BCEDLO C=C(Br)C[N@@H+]1CC[C@@H](NC(N)=O)C1 ZINC000270581625 187236366 /nfs/dbraw/zinc/23/63/66/187236366.db2.gz CSBPVSDRWVNOGB-SSDOTTSWSA-N 1 2 248.124 0.638 20 30 BCEDLO C#CC[NH+](CC#C)[C@H](C)C(=O)NCC(C)C ZINC000299454138 136272969 /nfs/dbraw/zinc/27/29/69/136272969.db2.gz ZKNYSFSEDFDINS-GFCCVEGCSA-N 1 2 220.316 0.716 20 30 BCEDLO C#CC[NH+](CC#C)[C@H](C)C(=O)NCCCC ZINC000299442091 136272679 /nfs/dbraw/zinc/27/26/79/136272679.db2.gz YJDQTGHWTDEACC-GFCCVEGCSA-N 1 2 220.316 0.860 20 30 BCEDLO C[C@@H]([NH2+][C@@H](C)CC#N)C(=O)NC1(C#N)CCC1 ZINC000602870609 349801617 /nfs/dbraw/zinc/80/16/17/349801617.db2.gz NQUHQKFCOWJYPA-VHSXEESVSA-N 1 2 234.303 0.829 20 30 BCEDLO CN(C)c1ccc(CNC(=O)CC#N)c[nH+]1 ZINC000274249506 136284803 /nfs/dbraw/zinc/28/48/03/136284803.db2.gz WADSJYSXZYNLOX-UHFFFAOYSA-N 1 2 218.260 0.677 20 30 BCEDLO C=CCOCC[N@@H+]1C[C@H](C)O[C@H](C(=O)OC)C1 ZINC000339168621 136280507 /nfs/dbraw/zinc/28/05/07/136280507.db2.gz INSXXQHRVBTKOR-QWRGUYRKSA-N 1 2 243.303 0.451 20 30 BCEDLO C=CCOCC[N@H+]1C[C@H](C)O[C@H](C(=O)OC)C1 ZINC000339168621 136280508 /nfs/dbraw/zinc/28/05/08/136280508.db2.gz INSXXQHRVBTKOR-QWRGUYRKSA-N 1 2 243.303 0.451 20 30 BCEDLO C#CCN(CC#N)C(=O)C(C)(C)[NH+]1CCOCC1 ZINC000283771338 136287008 /nfs/dbraw/zinc/28/70/08/136287008.db2.gz LYLYYAXUVOAGBA-UHFFFAOYSA-N 1 2 249.314 0.083 20 30 BCEDLO C[C@H]1COCC[N@@H+]1CCNc1nccnc1C#N ZINC000609150081 343321575 /nfs/dbraw/zinc/32/15/75/343321575.db2.gz IZVGAZYYANSQRZ-JTQLQIEISA-N 1 2 247.302 0.481 20 30 BCEDLO C[C@H]1COCC[N@H+]1CCNc1nccnc1C#N ZINC000609150081 343321577 /nfs/dbraw/zinc/32/15/77/343321577.db2.gz IZVGAZYYANSQRZ-JTQLQIEISA-N 1 2 247.302 0.481 20 30 BCEDLO C[N@H+](CC(=O)NCC#N)Cc1ccsc1 ZINC000609091832 343295525 /nfs/dbraw/zinc/29/55/25/343295525.db2.gz RQPUYQLKCKXYKC-UHFFFAOYSA-N 1 2 223.301 0.820 20 30 BCEDLO C[N@@H+](CC(=O)NCC#N)Cc1ccsc1 ZINC000609091832 343295528 /nfs/dbraw/zinc/29/55/28/343295528.db2.gz RQPUYQLKCKXYKC-UHFFFAOYSA-N 1 2 223.301 0.820 20 30 BCEDLO CC#CC[NH2+]Cc1cn(CCCOCC)nn1 ZINC000641063196 362170437 /nfs/dbraw/zinc/17/04/37/362170437.db2.gz WNMLZPGOWXWFFO-UHFFFAOYSA-N 1 2 236.319 0.818 20 30 BCEDLO C=C(C)CCn1cc(C[N@H+](C)CCO)nn1 ZINC000641070134 362179358 /nfs/dbraw/zinc/17/93/58/362179358.db2.gz WYEDATYIPJQLII-UHFFFAOYSA-N 1 2 224.308 0.668 20 30 BCEDLO C=C(C)CCn1cc(C[N@@H+](C)CCO)nn1 ZINC000641070134 362179360 /nfs/dbraw/zinc/17/93/60/362179360.db2.gz WYEDATYIPJQLII-UHFFFAOYSA-N 1 2 224.308 0.668 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)C(C)(C)C)CC1 ZINC000070262568 187259451 /nfs/dbraw/zinc/25/94/51/187259451.db2.gz ZMAVGWRRJFXTNB-UHFFFAOYSA-N 1 2 208.305 0.810 20 30 BCEDLO C#CC[NH+](CC#C)[C@H](C)C(=O)NCCCOC ZINC000299198956 343394815 /nfs/dbraw/zinc/39/48/15/343394815.db2.gz FSYYFKURHQDOAY-GFCCVEGCSA-N 1 2 236.315 0.096 20 30 BCEDLO C=C(C)[C@H](CO)n1cc(Cn2cc[nH+]c2)nn1 ZINC000641083711 362205316 /nfs/dbraw/zinc/20/53/16/362205316.db2.gz DPLVCCZSDNUPKJ-NSHDSACASA-N 1 2 233.275 0.632 20 30 BCEDLO CC#CC[NH2+]Cc1cn(C[C@@H](O)C(C)C)nn1 ZINC000641081569 362199503 /nfs/dbraw/zinc/19/95/03/362199503.db2.gz GQYXRIXWCQIYIJ-GFCCVEGCSA-N 1 2 236.319 0.408 20 30 BCEDLO C[C@H](C[NH+]1CCOCC1)NC(=O)C1(C)COC1 ZINC000329432653 136365523 /nfs/dbraw/zinc/36/55/23/136365523.db2.gz IAQGKOYWGWUJLE-SNVBAGLBSA-N 1 2 242.319 0.700 20 30 BCEDLO [O-]C(=[NH+][C@H]1[C@@H]2COC[C@@H]21)N1CCn2c[nH+]cc2C1 ZINC000329541733 136365800 /nfs/dbraw/zinc/36/58/00/136365800.db2.gz DNQIIRJMWAQGDG-URLYPYJESA-N 1 2 248.286 0.258 20 30 BCEDLO [O-]C(=[NH+][C@@H]1CCc2[nH+]c[nH]c2C1)N1CCC1 ZINC000329600564 136366579 /nfs/dbraw/zinc/36/65/79/136366579.db2.gz KEFLJIQSMVIQPQ-MRVPVSSYSA-N 1 2 220.276 0.887 20 30 BCEDLO CC#CCNCc1cn(CCn2cc[nH+]c2)nn1 ZINC000641123416 362231123 /nfs/dbraw/zinc/23/11/23/362231123.db2.gz JXXSLOGZJIKYHU-UHFFFAOYSA-N 1 2 244.302 0.288 20 30 BCEDLO C=CCOCC[N@@H+]1CCO[C@@H](CC(=O)OC)C1 ZINC000292779607 136375702 /nfs/dbraw/zinc/37/57/02/136375702.db2.gz KLPXLITUNGDCHY-NSHDSACASA-N 1 2 243.303 0.453 20 30 BCEDLO C=CCOCC[N@H+]1CCO[C@@H](CC(=O)OC)C1 ZINC000292779607 136375703 /nfs/dbraw/zinc/37/57/03/136375703.db2.gz KLPXLITUNGDCHY-NSHDSACASA-N 1 2 243.303 0.453 20 30 BCEDLO CCOC(=O)C[C@@H](O)C[N@H+](CC)CCC#N ZINC000135025411 343489098 /nfs/dbraw/zinc/48/90/98/343489098.db2.gz MZSZEWPXWOZQHJ-SNVBAGLBSA-N 1 2 228.292 0.536 20 30 BCEDLO CCOC(=O)C[C@@H](O)C[N@@H+](CC)CCC#N ZINC000135025411 343489101 /nfs/dbraw/zinc/48/91/01/343489101.db2.gz MZSZEWPXWOZQHJ-SNVBAGLBSA-N 1 2 228.292 0.536 20 30 BCEDLO N#Cc1cc(F)ccc1C[NH+](CCO)CCO ZINC000071264598 343643305 /nfs/dbraw/zinc/64/33/05/343643305.db2.gz LJSPDPKXPQKEHU-UHFFFAOYSA-N 1 2 238.262 0.484 20 30 BCEDLO CC#CC[N@H+]1C[C@H](OC)C[C@@]1(C)C(=O)OC ZINC000602953087 349828926 /nfs/dbraw/zinc/82/89/26/349828926.db2.gz PODNWTNIFYYXEA-PWSUYJOCSA-N 1 2 225.288 0.662 20 30 BCEDLO CC#CC[N@@H+]1C[C@H](OC)C[C@@]1(C)C(=O)OC ZINC000602953087 349828929 /nfs/dbraw/zinc/82/89/29/349828929.db2.gz PODNWTNIFYYXEA-PWSUYJOCSA-N 1 2 225.288 0.662 20 30 BCEDLO C[N@H+](CC(=O)NCC#N)[C@@H]1CCC[C@H]1C#N ZINC000602977086 349842315 /nfs/dbraw/zinc/84/23/15/349842315.db2.gz XQEGFWSBPHUSMO-VHSXEESVSA-N 1 2 220.276 0.250 20 30 BCEDLO C[N@@H+](CC(=O)NCC#N)[C@@H]1CCC[C@H]1C#N ZINC000602977086 349842316 /nfs/dbraw/zinc/84/23/16/349842316.db2.gz XQEGFWSBPHUSMO-VHSXEESVSA-N 1 2 220.276 0.250 20 30 BCEDLO Cn1cnnc1[C@@H]1CCC[N@@H+]1CCOCCC#N ZINC000339060952 343694401 /nfs/dbraw/zinc/69/44/01/343694401.db2.gz UFKUYPVBCVLBIJ-NSHDSACASA-N 1 2 249.318 0.882 20 30 BCEDLO Cn1cnnc1[C@@H]1CCC[N@H+]1CCOCCC#N ZINC000339060952 343694402 /nfs/dbraw/zinc/69/44/02/343694402.db2.gz UFKUYPVBCVLBIJ-NSHDSACASA-N 1 2 249.318 0.882 20 30 BCEDLO C=CCNC(=O)C[N@@H+](C)[C@@H]1CCC[C@@H]1C#N ZINC000602975387 349840522 /nfs/dbraw/zinc/84/05/22/349840522.db2.gz AHWBXYLVXSVYJV-GHMZBOCLSA-N 1 2 221.304 0.913 20 30 BCEDLO C=CCNC(=O)C[N@H+](C)[C@@H]1CCC[C@@H]1C#N ZINC000602975387 349840524 /nfs/dbraw/zinc/84/05/24/349840524.db2.gz AHWBXYLVXSVYJV-GHMZBOCLSA-N 1 2 221.304 0.913 20 30 BCEDLO C[N@H+](CC(=O)N1CCC1)[C@@H]1CCC[C@H]1C#N ZINC000602976271 349841009 /nfs/dbraw/zinc/84/10/09/349841009.db2.gz NKHOKFJAHWJBNQ-WDEREUQCSA-N 1 2 221.304 0.843 20 30 BCEDLO C[N@@H+](CC(=O)N1CCC1)[C@@H]1CCC[C@H]1C#N ZINC000602976271 349841013 /nfs/dbraw/zinc/84/10/13/349841013.db2.gz NKHOKFJAHWJBNQ-WDEREUQCSA-N 1 2 221.304 0.843 20 30 BCEDLO C[C@@H]1C[N@H+](CCNc2nccc(C#N)n2)CCO1 ZINC000576226301 343724650 /nfs/dbraw/zinc/72/46/50/343724650.db2.gz SMXNFBUQLZXUII-SNVBAGLBSA-N 1 2 247.302 0.481 20 30 BCEDLO C[C@@H]1C[N@@H+](CCNc2nccc(C#N)n2)CCO1 ZINC000576226301 343724653 /nfs/dbraw/zinc/72/46/53/343724653.db2.gz SMXNFBUQLZXUII-SNVBAGLBSA-N 1 2 247.302 0.481 20 30 BCEDLO CCn1nnc(C)c1C[NH2+][C@H](C)CC#N ZINC000601229704 347003205 /nfs/dbraw/zinc/00/32/05/347003205.db2.gz YFAVTJGUVQPLTD-MRVPVSSYSA-N 1 2 207.281 0.998 20 30 BCEDLO CCn1nnc(C)c1C[NH2+][C@@H](C)CC#N ZINC000601229705 347003281 /nfs/dbraw/zinc/00/32/81/347003281.db2.gz YFAVTJGUVQPLTD-QMMMGPOBSA-N 1 2 207.281 0.998 20 30 BCEDLO C[N@@H+]1CCOC[C@H]1CNC(=O)CC1(C#N)CC1 ZINC000600420962 343967772 /nfs/dbraw/zinc/96/77/72/343967772.db2.gz MHIPTKKTMIFOQB-SNVBAGLBSA-N 1 2 237.303 0.127 20 30 BCEDLO C[N@H+]1CCOC[C@H]1CNC(=O)CC1(C#N)CC1 ZINC000600420962 343967774 /nfs/dbraw/zinc/96/77/74/343967774.db2.gz MHIPTKKTMIFOQB-SNVBAGLBSA-N 1 2 237.303 0.127 20 30 BCEDLO C[N@@H+]1CCOC[C@@H]1CNC(=O)CC1(C#N)CC1 ZINC000600420960 343967881 /nfs/dbraw/zinc/96/78/81/343967881.db2.gz MHIPTKKTMIFOQB-JTQLQIEISA-N 1 2 237.303 0.127 20 30 BCEDLO C[N@H+]1CCOC[C@@H]1CNC(=O)CC1(C#N)CC1 ZINC000600420960 343967884 /nfs/dbraw/zinc/96/78/84/343967884.db2.gz MHIPTKKTMIFOQB-JTQLQIEISA-N 1 2 237.303 0.127 20 30 BCEDLO C#CCSCCNC(=O)CCn1cc[nH+]c1 ZINC000265864244 166201461 /nfs/dbraw/zinc/20/14/61/166201461.db2.gz YBYZTQZETAZGCM-UHFFFAOYSA-N 1 2 237.328 0.756 20 30 BCEDLO C=C[C@@H](C)NS(=O)(=O)CCn1cc[nH+]c1 ZINC000641377140 362381404 /nfs/dbraw/zinc/38/14/04/362381404.db2.gz ANVZLGSTQQWXLE-SECBINFHSA-N 1 2 229.305 0.377 20 30 BCEDLO N#Cc1c[nH]c(C(=O)N2CCc3[nH]c[nH+]c3C2)c1 ZINC000590378229 347051287 /nfs/dbraw/zinc/05/12/87/347051287.db2.gz HESWUDWKHZCTBG-UHFFFAOYSA-N 1 2 241.254 0.808 20 30 BCEDLO N#Cc1c[nH]c(C(=O)N2CCc3[nH+]c[nH]c3C2)c1 ZINC000590378229 347051291 /nfs/dbraw/zinc/05/12/91/347051291.db2.gz HESWUDWKHZCTBG-UHFFFAOYSA-N 1 2 241.254 0.808 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CC[C@@H](O)C(C)(C)C1 ZINC000380874886 344446561 /nfs/dbraw/zinc/44/65/61/344446561.db2.gz OAZOIEANJNHMLZ-NXEZZACHSA-N 1 2 227.304 0.807 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CC[C@@H](O)C(C)(C)C1 ZINC000380874886 344446564 /nfs/dbraw/zinc/44/65/64/344446564.db2.gz OAZOIEANJNHMLZ-NXEZZACHSA-N 1 2 227.304 0.807 20 30 BCEDLO CC[N@@H+](CC(=O)NCC#N)C[C@@H](C)C#N ZINC000042449717 344454631 /nfs/dbraw/zinc/45/46/31/344454631.db2.gz JMPRLICKJPGHNW-VIFPVBQESA-N 1 2 208.265 0.108 20 30 BCEDLO CC[N@H+](CC(=O)NCC#N)C[C@@H](C)C#N ZINC000042449717 344454632 /nfs/dbraw/zinc/45/46/32/344454632.db2.gz JMPRLICKJPGHNW-VIFPVBQESA-N 1 2 208.265 0.108 20 30 BCEDLO C=C[C@H]([NH2+]C[C@H]1CCOC[C@@H]1C)C(=O)OC ZINC000381241169 344488340 /nfs/dbraw/zinc/48/83/40/344488340.db2.gz ALBDZBKJWJIYKW-AXFHLTTASA-N 1 2 227.304 0.976 20 30 BCEDLO N#Cc1cc(C[N@H+]2CCCC[C@H]2C(N)=O)ccn1 ZINC000068766252 344494535 /nfs/dbraw/zinc/49/45/35/344494535.db2.gz UXEPOAIJAHMZLO-LBPRGKRZSA-N 1 2 244.298 0.793 20 30 BCEDLO N#Cc1cc(C[N@@H+]2CCCC[C@H]2C(N)=O)ccn1 ZINC000068766252 344494537 /nfs/dbraw/zinc/49/45/37/344494537.db2.gz UXEPOAIJAHMZLO-LBPRGKRZSA-N 1 2 244.298 0.793 20 30 BCEDLO C=CCn1nnnc1SCc1cn(C)c[nH+]1 ZINC000641446792 362423451 /nfs/dbraw/zinc/42/34/51/362423451.db2.gz MBDCZWSJHRDSSQ-UHFFFAOYSA-N 1 2 236.304 0.885 20 30 BCEDLO CC#CC[N@H+](C)[C@H](C)CS(C)(=O)=O ZINC000119817414 344598167 /nfs/dbraw/zinc/59/81/67/344598167.db2.gz ANHVVHUIOIOPQO-SECBINFHSA-N 1 2 203.307 0.375 20 30 BCEDLO CC#CC[N@@H+](C)[C@H](C)CS(C)(=O)=O ZINC000119817414 344598168 /nfs/dbraw/zinc/59/81/68/344598168.db2.gz ANHVVHUIOIOPQO-SECBINFHSA-N 1 2 203.307 0.375 20 30 BCEDLO C=CCCCNS(=O)(=O)CCn1cc[nH+]c1 ZINC000641466265 362440211 /nfs/dbraw/zinc/44/02/11/362440211.db2.gz UVYHAFDFONPOHV-UHFFFAOYSA-N 1 2 243.332 0.769 20 30 BCEDLO NC(COc1ccccc1)=[NH+]OCCO ZINC000111997615 344610660 /nfs/dbraw/zinc/61/06/60/344610660.db2.gz NUMFTTQUIDDBLG-UHFFFAOYSA-N 1 2 210.233 0.347 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCO[C@H](CCF)C1 ZINC000626000033 344661542 /nfs/dbraw/zinc/66/15/42/344661542.db2.gz HMTGGOYCGQXBGX-SNVBAGLBSA-N 1 2 230.283 0.349 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCO[C@H](CCF)C1 ZINC000626000033 344661544 /nfs/dbraw/zinc/66/15/44/344661544.db2.gz HMTGGOYCGQXBGX-SNVBAGLBSA-N 1 2 230.283 0.349 20 30 BCEDLO CCC#C[C@H](C)[N@@H+]1CCO[C@@H](CC(N)=O)C1 ZINC000626077931 344725768 /nfs/dbraw/zinc/72/57/68/344725768.db2.gz UCTLXIKCFXCBDG-QWRGUYRKSA-N 1 2 224.304 0.365 20 30 BCEDLO CCC#C[C@H](C)[N@H+]1CCO[C@@H](CC(N)=O)C1 ZINC000626077931 344725772 /nfs/dbraw/zinc/72/57/72/344725772.db2.gz UCTLXIKCFXCBDG-QWRGUYRKSA-N 1 2 224.304 0.365 20 30 BCEDLO C=C(Cl)CNC(=O)NCc1[nH+]ccn1C ZINC000076978353 344811859 /nfs/dbraw/zinc/81/18/59/344811859.db2.gz MBLVCUWVFVXVGN-UHFFFAOYSA-N 1 2 228.683 0.972 20 30 BCEDLO N#CCCN(CCC#N)CC[NH+]1CCOCC1 ZINC000078649108 344893420 /nfs/dbraw/zinc/89/34/20/344893420.db2.gz CBGPZIXLDCCPLV-UHFFFAOYSA-N 1 2 236.319 0.448 20 30 BCEDLO CCCc1nc(CO[NH+]=C(N)CCO)no1 ZINC000121373151 344922703 /nfs/dbraw/zinc/92/27/03/344922703.db2.gz YPGHFUAXDACUOQ-UHFFFAOYSA-N 1 2 228.252 0.193 20 30 BCEDLO CC(=O)N1CC[C@H](Nc2cc(C)[nH+]cc2C#N)C1 ZINC000425246161 192085615 /nfs/dbraw/zinc/08/56/15/192085615.db2.gz XULZXPCZTVBCTL-LBPRGKRZSA-N 1 2 244.298 0.716 20 30 BCEDLO C[C@@H](NC(=O)CC#N)[C@@H](C)[NH+]1CCOCC1 ZINC000408313719 345124360 /nfs/dbraw/zinc/12/43/60/345124360.db2.gz MDGYPPZNUQGJCJ-NXEZZACHSA-N 1 2 225.292 0.125 20 30 BCEDLO Cc1cc(NCC#CCO)c(C#N)c[nH+]1 ZINC000425259441 192086042 /nfs/dbraw/zinc/08/60/42/192086042.db2.gz LWPHZIYEHSFYGX-UHFFFAOYSA-N 1 2 201.229 0.091 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+]1C[C@@H](C)O[C@@H](CC)C1 ZINC000247587769 345307616 /nfs/dbraw/zinc/30/76/16/345307616.db2.gz MOBQPFHHYDDYPU-WOPDTQHZSA-N 1 2 238.331 0.624 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+]1C[C@@H](C)O[C@@H](CC)C1 ZINC000247587769 345307620 /nfs/dbraw/zinc/30/76/20/345307620.db2.gz MOBQPFHHYDDYPU-WOPDTQHZSA-N 1 2 238.331 0.624 20 30 BCEDLO Cc1cc(NC[C@]2(C)CCC(=O)N2)c(C#N)c[nH+]1 ZINC000425273203 192087584 /nfs/dbraw/zinc/08/75/84/192087584.db2.gz YBLIZVZEJQVKAL-ZDUSSCGKSA-N 1 2 244.298 0.764 20 30 BCEDLO COC[C@](C)(O)CCNc1cc(C)[nH+]cc1C#N ZINC000425273722 192087425 /nfs/dbraw/zinc/08/74/25/192087425.db2.gz YNHOHCYZHKVHPF-CYBMUJFWSA-N 1 2 249.314 0.883 20 30 BCEDLO NC(CCO)=[NH+]OCc1cccc([N+](=O)[O-])c1 ZINC000136072818 345473658 /nfs/dbraw/zinc/47/36/58/345473658.db2.gz OKCJWTNRIBLQHB-UHFFFAOYSA-N 1 2 239.231 0.766 20 30 BCEDLO CC[N@@H+](CCC#N)CCCS(=O)(=O)NC ZINC000081514963 345482691 /nfs/dbraw/zinc/48/26/91/345482691.db2.gz JELYXDAZSZZAJS-UHFFFAOYSA-N 1 2 233.337 0.161 20 30 BCEDLO CC[N@H+](CCC#N)CCCS(=O)(=O)NC ZINC000081514963 345482692 /nfs/dbraw/zinc/48/26/92/345482692.db2.gz JELYXDAZSZZAJS-UHFFFAOYSA-N 1 2 233.337 0.161 20 30 BCEDLO C=CCCC[N@@H+]1CCn2c(nn(C)c2=O)C1 ZINC000090656700 345574330 /nfs/dbraw/zinc/57/43/30/345574330.db2.gz TUJLZXZWWBSNDC-UHFFFAOYSA-N 1 2 222.292 0.364 20 30 BCEDLO C=CCCC[N@H+]1CCn2c(nn(C)c2=O)C1 ZINC000090656700 345574331 /nfs/dbraw/zinc/57/43/31/345574331.db2.gz TUJLZXZWWBSNDC-UHFFFAOYSA-N 1 2 222.292 0.364 20 30 BCEDLO CC[C@@H]1C[N@H+](CC#CCOC)C[C@H](C)[S@]1=O ZINC000586779251 346100076 /nfs/dbraw/zinc/10/00/76/346100076.db2.gz HGBRFYKKFVNYOC-HWWQOWPSSA-N 1 2 243.372 0.868 20 30 BCEDLO CC[C@@H]1C[N@@H+](CC#CCOC)C[C@H](C)[S@]1=O ZINC000586779251 346100078 /nfs/dbraw/zinc/10/00/78/346100078.db2.gz HGBRFYKKFVNYOC-HWWQOWPSSA-N 1 2 243.372 0.868 20 30 BCEDLO CC(C)(C#N)C(=O)N[C@H]1CCc2c[nH+]cn2C1 ZINC000587036125 346170527 /nfs/dbraw/zinc/17/05/27/346170527.db2.gz IJROWBGKVHUPHP-VIFPVBQESA-N 1 2 232.287 0.864 20 30 BCEDLO C=CCNC(=O)C[NH2+]Cc1cc(COC)on1 ZINC000641746171 362672626 /nfs/dbraw/zinc/67/26/26/362672626.db2.gz OSHCWKGXPLQSPH-UHFFFAOYSA-N 1 2 239.275 0.213 20 30 BCEDLO C=C(Br)C[N@@H+](CCO)C[C@@H](C)O ZINC000289724601 346318792 /nfs/dbraw/zinc/31/87/92/346318792.db2.gz IPQQZQQWNPFBHJ-MRVPVSSYSA-N 1 2 238.125 0.570 20 30 BCEDLO C=C(Br)C[N@H+](CCO)C[C@@H](C)O ZINC000289724601 346318793 /nfs/dbraw/zinc/31/87/93/346318793.db2.gz IPQQZQQWNPFBHJ-MRVPVSSYSA-N 1 2 238.125 0.570 20 30 BCEDLO C#CCN(CC)C(=O)[C@H]1CC(F)(F)C[NH2+]1 ZINC000309514519 347090844 /nfs/dbraw/zinc/09/08/44/347090844.db2.gz QYGCIXDCNVBJKR-MRVPVSSYSA-N 1 2 216.231 0.465 20 30 BCEDLO C=C(Cl)C[N@@H+](CC)[C@H]1CCNC1=O ZINC000282188235 346384864 /nfs/dbraw/zinc/38/48/64/346384864.db2.gz BUCWWVHFZMDJJA-QMMMGPOBSA-N 1 2 202.685 0.949 20 30 BCEDLO C=C(Cl)C[N@H+](CC)[C@H]1CCNC1=O ZINC000282188235 346384866 /nfs/dbraw/zinc/38/48/66/346384866.db2.gz BUCWWVHFZMDJJA-QMMMGPOBSA-N 1 2 202.685 0.949 20 30 BCEDLO C=C[C@H]([NH2+]CC1CCOCC1)C(=O)OC ZINC000301042945 346573764 /nfs/dbraw/zinc/57/37/64/346573764.db2.gz KYGVPHJYGKEEAH-JTQLQIEISA-N 1 2 213.277 0.730 20 30 BCEDLO C=C[C@H]([NH2+]CCCOCC)C(=O)OC ZINC000301054111 346574357 /nfs/dbraw/zinc/57/43/57/346574357.db2.gz ZSAIYQBOGHQLJE-VIFPVBQESA-N 1 2 201.266 0.730 20 30 BCEDLO CCc1nc(N2CC(O)(CC#N)C2)cc(C)[nH+]1 ZINC000588022119 346624861 /nfs/dbraw/zinc/62/48/61/346624861.db2.gz KIZYFCWRSHPXOT-UHFFFAOYSA-N 1 2 232.287 0.812 20 30 BCEDLO N#CC1(CC(=O)NCCn2cc[nH+]c2)CC1 ZINC000590154631 346782105 /nfs/dbraw/zinc/78/21/05/346782105.db2.gz SNRWRYBKYKIEEJ-UHFFFAOYSA-N 1 2 218.260 0.693 20 30 BCEDLO C=CC[C@H](CO)Nc1[nH+]cnc2c1cnn2C ZINC000182183730 346789439 /nfs/dbraw/zinc/78/94/39/346789439.db2.gz UDDLLRGLUMRNOJ-MRVPVSSYSA-N 1 2 233.275 0.712 20 30 BCEDLO C=CCNC(=O)C[NH2+][C@H](C)c1nnc(C)s1 ZINC000309745942 347153654 /nfs/dbraw/zinc/15/36/54/347153654.db2.gz FOWVXWGAUAAMND-SSDOTTSWSA-N 1 2 240.332 0.799 20 30 BCEDLO C=CC[C@H](CO)NC(=O)[C@H]1CCc2[nH+]ccn2C1 ZINC000364282744 347358608 /nfs/dbraw/zinc/35/86/08/347358608.db2.gz NXLOPEJXQMHCEF-WDEREUQCSA-N 1 2 249.314 0.499 20 30 BCEDLO C=Cn1cc(C[NH+]2CCN(CC#N)CC2)cn1 ZINC000193861441 347407430 /nfs/dbraw/zinc/40/74/30/347407430.db2.gz ZZXFPDWXYSZEJV-UHFFFAOYSA-N 1 2 231.303 0.625 20 30 BCEDLO N#CC1CN(C(=O)C2([NH+]3CCOCC3)CCC2)C1 ZINC000590486943 347379712 /nfs/dbraw/zinc/37/97/12/347379712.db2.gz HLXKBBXKBVZFAD-UHFFFAOYSA-N 1 2 249.314 0.223 20 30 BCEDLO Cc1[nH+]c[nH]c1CC(=O)N1CC(C#N)C1 ZINC000590487911 347380929 /nfs/dbraw/zinc/38/09/29/347380929.db2.gz OYHFLCDKZMCJJX-UHFFFAOYSA-N 1 2 204.233 0.243 20 30 BCEDLO C#CC[N@@H+]1CCc2ncnc(N(C)C)c2C1 ZINC000364355149 347387545 /nfs/dbraw/zinc/38/75/45/347387545.db2.gz BTIGZCBJVBELIH-UHFFFAOYSA-N 1 2 216.288 0.534 20 30 BCEDLO C#CC[N@H+]1CCc2ncnc(N(C)C)c2C1 ZINC000364355149 347387547 /nfs/dbraw/zinc/38/75/47/347387547.db2.gz BTIGZCBJVBELIH-UHFFFAOYSA-N 1 2 216.288 0.534 20 30 BCEDLO C=CC[N@H+]1CCN(S(=O)(=O)CC)C[C@H]1C ZINC000336632679 347514785 /nfs/dbraw/zinc/51/47/85/347514785.db2.gz IXLIZFYKAMGBJY-SNVBAGLBSA-N 1 2 232.349 0.528 20 30 BCEDLO C=CC[N@@H+]1CCN(S(=O)(=O)CC)C[C@H]1C ZINC000336632679 347514789 /nfs/dbraw/zinc/51/47/89/347514789.db2.gz IXLIZFYKAMGBJY-SNVBAGLBSA-N 1 2 232.349 0.528 20 30 BCEDLO C=C[C@H]([NH2+]C[C@H]1CCOC[C@@H]1OC)C(=O)OC ZINC000591375018 347649504 /nfs/dbraw/zinc/64/95/04/347649504.db2.gz RQZSDBMNPFEXJQ-VWYCJHECSA-N 1 2 243.303 0.355 20 30 BCEDLO C[C@H]1C[C@@H]([NH2+]CCC#N)C(=O)N1c1cnn(C)c1 ZINC000591745463 347695169 /nfs/dbraw/zinc/69/51/69/347695169.db2.gz AZKCNMKJPWFRCO-GXSJLCMTSA-N 1 2 247.302 0.417 20 30 BCEDLO Cn1ccc(N2CCC[C@@H]([NH2+]CCC#N)C2=O)n1 ZINC000591744630 347695361 /nfs/dbraw/zinc/69/53/61/347695361.db2.gz REUKUIXAEKQTAZ-SNVBAGLBSA-N 1 2 247.302 0.419 20 30 BCEDLO Cc1cc(N2C[C@H]3[C@H](CO)[C@H]3C2)c(C#N)c[nH+]1 ZINC000591825136 347701800 /nfs/dbraw/zinc/70/18/00/347701800.db2.gz NAZOYVPONOLIGX-GDNZZTSVSA-N 1 2 229.283 0.936 20 30 BCEDLO N#Cc1cnccc1C[N@H+]1CC[C@@H](CO)[C@H](O)C1 ZINC000592111460 347735360 /nfs/dbraw/zinc/73/53/60/347735360.db2.gz GIQNMGIIYFYEOG-WCQYABFASA-N 1 2 247.298 0.128 20 30 BCEDLO N#Cc1cnccc1C[N@@H+]1CC[C@@H](CO)[C@H](O)C1 ZINC000592111460 347735365 /nfs/dbraw/zinc/73/53/65/347735365.db2.gz GIQNMGIIYFYEOG-WCQYABFASA-N 1 2 247.298 0.128 20 30 BCEDLO CC[C@H](C(=O)OC)[N@@H+]1CC[C@@](O)(CC#N)C1 ZINC000592146157 347748099 /nfs/dbraw/zinc/74/80/99/347748099.db2.gz FEMUPSLATPSQLI-KOLCDFICSA-N 1 2 226.276 0.288 20 30 BCEDLO CC[C@H](C(=O)OC)[N@H+]1CC[C@@](O)(CC#N)C1 ZINC000592146157 347748100 /nfs/dbraw/zinc/74/81/00/347748100.db2.gz FEMUPSLATPSQLI-KOLCDFICSA-N 1 2 226.276 0.288 20 30 BCEDLO CC[C@H](C(=O)OC)[N@@H+]1CC[C@](O)(CC#N)C1 ZINC000592146158 347748121 /nfs/dbraw/zinc/74/81/21/347748121.db2.gz FEMUPSLATPSQLI-MWLCHTKSSA-N 1 2 226.276 0.288 20 30 BCEDLO CC[C@H](C(=O)OC)[N@H+]1CC[C@](O)(CC#N)C1 ZINC000592146158 347748124 /nfs/dbraw/zinc/74/81/24/347748124.db2.gz FEMUPSLATPSQLI-MWLCHTKSSA-N 1 2 226.276 0.288 20 30 BCEDLO COC[C@H]1C[C@@H](O)C[N@@H+]1Cc1ccncc1C#N ZINC000593076217 347850719 /nfs/dbraw/zinc/85/07/19/347850719.db2.gz YOWWRGZAODTKTJ-CHWSQXEVSA-N 1 2 247.298 0.535 20 30 BCEDLO COC[C@H]1C[C@@H](O)C[N@H+]1Cc1ccncc1C#N ZINC000593076217 347850723 /nfs/dbraw/zinc/85/07/23/347850723.db2.gz YOWWRGZAODTKTJ-CHWSQXEVSA-N 1 2 247.298 0.535 20 30 BCEDLO Cc1nc(C(=O)N[C@](C)(C#N)C[NH+](C)C)co1 ZINC000593153199 347865956 /nfs/dbraw/zinc/86/59/56/347865956.db2.gz OGNIJCMNOITBQB-LLVKDONJSA-N 1 2 236.275 0.557 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)[C@H]1C[C@@H]1C1CC1 ZINC000593153316 347866046 /nfs/dbraw/zinc/86/60/46/347866046.db2.gz VRJSWXLBCNMDJQ-NTZNESFSSA-N 1 2 235.331 0.993 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)c1cocn1 ZINC000593154268 347866123 /nfs/dbraw/zinc/86/61/23/347866123.db2.gz CHHMHJPUSGXFGV-SNVBAGLBSA-N 1 2 222.248 0.248 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)Cc1ccoc1 ZINC000593155009 347866592 /nfs/dbraw/zinc/86/65/92/347866592.db2.gz XYRPEQRVZOPHCZ-GFCCVEGCSA-N 1 2 235.287 0.782 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)C1CC(F)(F)C1 ZINC000593154474 347866597 /nfs/dbraw/zinc/86/65/97/347866597.db2.gz VDBAPROAGCNGGM-JTQLQIEISA-N 1 2 245.273 0.992 20 30 BCEDLO CCn1nccc1C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000593154880 347866950 /nfs/dbraw/zinc/86/69/50/347866950.db2.gz OOLKENDXUIDUJJ-LBPRGKRZSA-N 1 2 249.318 0.477 20 30 BCEDLO CC[C@H](C#N)C(=O)NCC[N@@H+]1CCOC[C@@H]1C ZINC000593450235 347897919 /nfs/dbraw/zinc/89/79/19/347897919.db2.gz JDFISJKOGZGJJW-WDEREUQCSA-N 1 2 239.319 0.373 20 30 BCEDLO CC[C@H](C#N)C(=O)NCC[N@H+]1CCOC[C@@H]1C ZINC000593450235 347897922 /nfs/dbraw/zinc/89/79/22/347897922.db2.gz JDFISJKOGZGJJW-WDEREUQCSA-N 1 2 239.319 0.373 20 30 BCEDLO C[C@@H](C#N)C[NH2+]C[C@H](C)S(C)(=O)=O ZINC000577365654 365935470 /nfs/dbraw/zinc/93/54/70/365935470.db2.gz FETVHKACBZMODO-YUMQZZPRSA-N 1 2 204.295 0.169 20 30 BCEDLO N#Cc1ccc(C[N@H+]2C[C@@H]3C[C@H]2C[S@]3=O)nc1 ZINC000594014961 347989866 /nfs/dbraw/zinc/98/98/66/347989866.db2.gz ORMZBXRLFPSHLC-NVGCLXPQSA-N 1 2 247.323 0.658 20 30 BCEDLO N#Cc1ccc(C[N@@H+]2C[C@@H]3C[C@H]2C[S@]3=O)nc1 ZINC000594014961 347989867 /nfs/dbraw/zinc/98/98/67/347989867.db2.gz ORMZBXRLFPSHLC-NVGCLXPQSA-N 1 2 247.323 0.658 20 30 BCEDLO C[C@H]1C(=O)NCC[N@H+]1Cc1ccc(C#N)cc1 ZINC000075633426 348079341 /nfs/dbraw/zinc/07/93/41/348079341.db2.gz WDMOHSLYQCQUIL-JTQLQIEISA-N 1 2 229.283 0.879 20 30 BCEDLO C[C@H]1C(=O)NCC[N@@H+]1Cc1ccc(C#N)cc1 ZINC000075633426 348079342 /nfs/dbraw/zinc/07/93/42/348079342.db2.gz WDMOHSLYQCQUIL-JTQLQIEISA-N 1 2 229.283 0.879 20 30 BCEDLO C=C[C@@H]([NH2+]CC[C@@H](COC)OC)C(=O)OC ZINC000594710340 348104309 /nfs/dbraw/zinc/10/43/09/348104309.db2.gz KAVSOOBONUDRBH-VHSXEESVSA-N 1 2 231.292 0.355 20 30 BCEDLO CC1(C#N)C[NH+](C[C@]2(O)CCCOC2)C1 ZINC000594714322 348105080 /nfs/dbraw/zinc/10/50/80/348105080.db2.gz MJXOFGVPLGGARZ-LLVKDONJSA-N 1 2 210.277 0.373 20 30 BCEDLO N#CCCCn1cc(CC[NH+]2CCOCC2)nn1 ZINC000594650495 348089359 /nfs/dbraw/zinc/08/93/59/348089359.db2.gz WNIBUQLVVSDRIQ-UHFFFAOYSA-N 1 2 249.318 0.457 20 30 BCEDLO C[C@H](CC(=O)N(CC#N)CC#N)n1cc[nH+]c1 ZINC000563719350 323175497 /nfs/dbraw/zinc/17/54/97/323175497.db2.gz ZATWSQONSBSNPF-SNVBAGLBSA-N 1 2 231.259 0.710 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1cc(O)ccc1[N+](=O)[O-] ZINC000594994059 348167667 /nfs/dbraw/zinc/16/76/67/348167667.db2.gz DFTZRPZHSDNSIG-SECBINFHSA-N 1 2 238.243 0.937 20 30 BCEDLO C=C(C)C[N@@H+](C)[C@@H](CCC(=O)OC)C(=O)OC ZINC000595425198 348246918 /nfs/dbraw/zinc/24/69/18/348246918.db2.gz ZGMWSFFLCVKXOX-JTQLQIEISA-N 1 2 243.303 0.989 20 30 BCEDLO C=C(C)C[N@H+](C)[C@@H](CCC(=O)OC)C(=O)OC ZINC000595425198 348246920 /nfs/dbraw/zinc/24/69/20/348246920.db2.gz ZGMWSFFLCVKXOX-JTQLQIEISA-N 1 2 243.303 0.989 20 30 BCEDLO C[C@]1(C#N)CCN(C(=O)NCCn2cc[nH+]c2)C1 ZINC000595546997 348268019 /nfs/dbraw/zinc/26/80/19/348268019.db2.gz NBRHBHSNWUSUED-GFCCVEGCSA-N 1 2 247.302 0.828 20 30 BCEDLO C[N@H+](Cc1n[nH]c(=O)o1)[C@@H]1CC[C@H](C#N)C1 ZINC000595547831 348268560 /nfs/dbraw/zinc/26/85/60/348268560.db2.gz STGMAFIERJRTBN-JGVFFNPUSA-N 1 2 222.248 0.899 20 30 BCEDLO C[N@@H+](Cc1n[nH]c(=O)o1)[C@@H]1CC[C@H](C#N)C1 ZINC000595547831 348268562 /nfs/dbraw/zinc/26/85/62/348268562.db2.gz STGMAFIERJRTBN-JGVFFNPUSA-N 1 2 222.248 0.899 20 30 BCEDLO C=CCCC[NH2+][C@@](C)(CO)C(=O)OC ZINC000595526613 348271608 /nfs/dbraw/zinc/27/16/08/348271608.db2.gz JUDIPLNOFBUZDC-JTQLQIEISA-N 1 2 201.266 0.466 20 30 BCEDLO C=C(C)CC[NH2+][C@@](C)(CO)C(=O)OC ZINC000595530901 348273200 /nfs/dbraw/zinc/27/32/00/348273200.db2.gz ATKCSMCDNHLNOX-JTQLQIEISA-N 1 2 201.266 0.466 20 30 BCEDLO CC[C@H](CC#N)[NH2+][C@H]1CON(CC)C1=O ZINC000595531301 348274059 /nfs/dbraw/zinc/27/40/59/348274059.db2.gz WJRJICOXWFBQTA-BDAKNGLRSA-N 1 2 211.265 0.431 20 30 BCEDLO C=CCCS(=O)(=O)N[C@H](C)Cn1cc[nH+]c1 ZINC000268833380 166291801 /nfs/dbraw/zinc/29/18/01/166291801.db2.gz FYOMJAXMEIUEEC-SNVBAGLBSA-N 1 2 243.332 0.767 20 30 BCEDLO COC(=O)C12CC(C1)C[N@@H+]2CCOCCC#N ZINC000595680191 348311582 /nfs/dbraw/zinc/31/15/82/348311582.db2.gz NAHJZQGZMCNQQN-UHFFFAOYSA-N 1 2 238.287 0.554 20 30 BCEDLO COC(=O)C12CC(C1)C[N@H+]2CCOCCC#N ZINC000595680191 348311583 /nfs/dbraw/zinc/31/15/83/348311583.db2.gz NAHJZQGZMCNQQN-UHFFFAOYSA-N 1 2 238.287 0.554 20 30 BCEDLO C[N@H+](C[C@@H]1COCCO1)CC1(C#N)CC1 ZINC000595739291 348318838 /nfs/dbraw/zinc/31/88/38/348318838.db2.gz ZEXNAMFVOOMXCT-SNVBAGLBSA-N 1 2 210.277 0.637 20 30 BCEDLO C[N@@H+](C[C@@H]1COCCO1)CC1(C#N)CC1 ZINC000595739291 348318840 /nfs/dbraw/zinc/31/88/40/348318840.db2.gz ZEXNAMFVOOMXCT-SNVBAGLBSA-N 1 2 210.277 0.637 20 30 BCEDLO CN1CC[N@H+](C[C@H](C#N)CCC#N)CCC1=O ZINC000595780031 348339521 /nfs/dbraw/zinc/33/95/21/348339521.db2.gz BRCFJBSGFNTGLU-NSHDSACASA-N 1 2 234.303 0.594 20 30 BCEDLO CN1CC[N@@H+](C[C@H](C#N)CCC#N)CCC1=O ZINC000595780031 348339526 /nfs/dbraw/zinc/33/95/26/348339526.db2.gz BRCFJBSGFNTGLU-NSHDSACASA-N 1 2 234.303 0.594 20 30 BCEDLO C[C@@H]1C[N@H+](CCCC#N)CCN1S(C)(=O)=O ZINC000595753787 348342096 /nfs/dbraw/zinc/34/20/96/348342096.db2.gz YTMBBZVWMLMRDS-SNVBAGLBSA-N 1 2 245.348 0.256 20 30 BCEDLO C[C@@H]1C[N@@H+](CCCC#N)CCN1S(C)(=O)=O ZINC000595753787 348342099 /nfs/dbraw/zinc/34/20/99/348342099.db2.gz YTMBBZVWMLMRDS-SNVBAGLBSA-N 1 2 245.348 0.256 20 30 BCEDLO CCN(CC[NH+]1CCOCC1)[C@H](C)C#N ZINC000595814608 348342752 /nfs/dbraw/zinc/34/27/52/348342752.db2.gz WNYQVTHMXGDCMI-LLVKDONJSA-N 1 2 211.309 0.553 20 30 BCEDLO C[C@]1(C#N)CC[N@H+](CC(=O)N2CCCC2)C1 ZINC000595836167 348370147 /nfs/dbraw/zinc/37/01/47/348370147.db2.gz WXWXZTNCEDNHME-GFCCVEGCSA-N 1 2 221.304 0.844 20 30 BCEDLO C[C@]1(C#N)CC[N@@H+](CC(=O)N2CCCC2)C1 ZINC000595836167 348370149 /nfs/dbraw/zinc/37/01/49/348370149.db2.gz WXWXZTNCEDNHME-GFCCVEGCSA-N 1 2 221.304 0.844 20 30 BCEDLO C[C@@]1(C#N)CC[N@H+](CC(=O)N2CCCC2)C1 ZINC000595836168 348370317 /nfs/dbraw/zinc/37/03/17/348370317.db2.gz WXWXZTNCEDNHME-LBPRGKRZSA-N 1 2 221.304 0.844 20 30 BCEDLO C[C@@]1(C#N)CC[N@@H+](CC(=O)N2CCCC2)C1 ZINC000595836168 348370320 /nfs/dbraw/zinc/37/03/20/348370320.db2.gz WXWXZTNCEDNHME-LBPRGKRZSA-N 1 2 221.304 0.844 20 30 BCEDLO C[C@]1(C#N)CC[N@H+](CCN2CCCC2=O)C1 ZINC000595839820 348373297 /nfs/dbraw/zinc/37/32/97/348373297.db2.gz LWIIDGYFUFCLMO-GFCCVEGCSA-N 1 2 221.304 0.844 20 30 BCEDLO C[C@]1(C#N)CC[N@@H+](CCN2CCCC2=O)C1 ZINC000595839820 348373301 /nfs/dbraw/zinc/37/33/01/348373301.db2.gz LWIIDGYFUFCLMO-GFCCVEGCSA-N 1 2 221.304 0.844 20 30 BCEDLO CCN1CC[C@H]([N@@H+]2CC[C@](C)(C#N)C2)C1=O ZINC000595841983 348377072 /nfs/dbraw/zinc/37/70/72/348377072.db2.gz PQWBSQYFIMNVMR-CMPLNLGQSA-N 1 2 221.304 0.843 20 30 BCEDLO CCN1CC[C@H]([N@H+]2CC[C@](C)(C#N)C2)C1=O ZINC000595841983 348377076 /nfs/dbraw/zinc/37/70/76/348377076.db2.gz PQWBSQYFIMNVMR-CMPLNLGQSA-N 1 2 221.304 0.843 20 30 BCEDLO CC[N@H+](CCCNS(=O)(=O)CC)[C@@H](C)C#N ZINC000595820488 348361640 /nfs/dbraw/zinc/36/16/40/348361640.db2.gz LPIGPDGIYZXDJE-JTQLQIEISA-N 1 2 247.364 0.550 20 30 BCEDLO CC[N@@H+](CCCNS(=O)(=O)CC)[C@@H](C)C#N ZINC000595820488 348361643 /nfs/dbraw/zinc/36/16/43/348361643.db2.gz LPIGPDGIYZXDJE-JTQLQIEISA-N 1 2 247.364 0.550 20 30 BCEDLO CC[N@H+](CCC(=O)N(C)CCC#N)[C@@H](C)C#N ZINC000595820584 348361873 /nfs/dbraw/zinc/36/18/73/348361873.db2.gz MVUCAHBCNOAVCQ-NSHDSACASA-N 1 2 236.319 0.983 20 30 BCEDLO CC[N@@H+](CCC(=O)N(C)CCC#N)[C@@H](C)C#N ZINC000595820584 348361878 /nfs/dbraw/zinc/36/18/78/348361878.db2.gz MVUCAHBCNOAVCQ-NSHDSACASA-N 1 2 236.319 0.983 20 30 BCEDLO CC[N@H+](CC[C@H]1CCNC1=O)[C@@H](C)C#N ZINC000595821140 348363089 /nfs/dbraw/zinc/36/30/89/348363089.db2.gz UDEQKGUFZZCGQM-VHSXEESVSA-N 1 2 209.293 0.747 20 30 BCEDLO CC[N@@H+](CC[C@H]1CCNC1=O)[C@@H](C)C#N ZINC000595821140 348363090 /nfs/dbraw/zinc/36/30/90/348363090.db2.gz UDEQKGUFZZCGQM-VHSXEESVSA-N 1 2 209.293 0.747 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@@H+]1CC[C@](C)(C#N)C1 ZINC000595832332 348366198 /nfs/dbraw/zinc/36/61/98/348366198.db2.gz AVSCQVPPWZLNKZ-CMPLNLGQSA-N 1 2 221.304 0.913 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@H+]1CC[C@](C)(C#N)C1 ZINC000595832332 348366199 /nfs/dbraw/zinc/36/61/99/348366199.db2.gz AVSCQVPPWZLNKZ-CMPLNLGQSA-N 1 2 221.304 0.913 20 30 BCEDLO CC[C@H]([NH2+]C)C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000595931560 348393000 /nfs/dbraw/zinc/39/30/00/348393000.db2.gz HRVCZZOZBMCFIO-LURJTMIESA-N 1 2 232.247 0.090 20 30 BCEDLO C[C@@H]1C[N@H+](CCNc2c(C#N)cnn2C)CCO1 ZINC000596102480 348439606 /nfs/dbraw/zinc/43/96/06/348439606.db2.gz UGRGVEIQPWWGFJ-SNVBAGLBSA-N 1 2 249.318 0.424 20 30 BCEDLO C[C@@H]1C[N@@H+](CCNc2c(C#N)cnn2C)CCO1 ZINC000596102480 348439610 /nfs/dbraw/zinc/43/96/10/348439610.db2.gz UGRGVEIQPWWGFJ-SNVBAGLBSA-N 1 2 249.318 0.424 20 30 BCEDLO Cn1c[nH+]cc1CCn1cccc(C#N)c1=O ZINC000596254146 348475311 /nfs/dbraw/zinc/47/53/11/348475311.db2.gz LPPHGPXXQZZTSN-UHFFFAOYSA-N 1 2 228.255 0.696 20 30 BCEDLO Cc1cc(N[C@H]2C[C@H](O)C2)c(C#N)c[nH+]1 ZINC000596555261 348577720 /nfs/dbraw/zinc/57/77/20/348577720.db2.gz JKCPLKPHWOQKFO-MGCOHNPYSA-N 1 2 203.245 0.619 20 30 BCEDLO Cc1cc(N2CCC(=O)N(C)CC2)c(C#N)c[nH+]1 ZINC000596491430 348560457 /nfs/dbraw/zinc/56/04/57/348560457.db2.gz DDBIRHIPSYUNGG-UHFFFAOYSA-N 1 2 244.298 0.930 20 30 BCEDLO CC[C@@H](C#N)NC(=O)[C@@H]1C[C@H]1c1c[nH+]cn1C ZINC000597040013 348648143 /nfs/dbraw/zinc/64/81/43/348648143.db2.gz PPLPDODFFPUUQJ-IVZWLZJFSA-N 1 2 232.287 0.942 20 30 BCEDLO C[C@@H](CC#N)C(=O)NCC[N@@H+]1CCO[C@H](C)C1 ZINC000597051599 348653657 /nfs/dbraw/zinc/65/36/57/348653657.db2.gz DSPQFOCCGMZGFJ-WDEREUQCSA-N 1 2 239.319 0.373 20 30 BCEDLO C[C@@H](CC#N)C(=O)NCC[N@H+]1CCO[C@H](C)C1 ZINC000597051599 348653659 /nfs/dbraw/zinc/65/36/59/348653659.db2.gz DSPQFOCCGMZGFJ-WDEREUQCSA-N 1 2 239.319 0.373 20 30 BCEDLO C[C@@H](CC#N)NC(=O)[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000596994905 348640163 /nfs/dbraw/zinc/64/01/63/348640163.db2.gz KIHQBPWQEVNZLP-IUCAKERBSA-N 1 2 232.287 0.933 20 30 BCEDLO C[C@@H](CC#N)NC(=O)[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000596994905 348640166 /nfs/dbraw/zinc/64/01/66/348640166.db2.gz KIHQBPWQEVNZLP-IUCAKERBSA-N 1 2 232.287 0.933 20 30 BCEDLO N#CC1(CNC(=O)[C@H]2CCc3[nH+]c[nH]c3C2)CC1 ZINC000597609626 348769460 /nfs/dbraw/zinc/76/94/60/348769460.db2.gz KLOWAKGKTYPMRY-VIFPVBQESA-N 1 2 244.298 0.935 20 30 BCEDLO N#CC1(CNC(=O)[C@H]2CCc3[nH]c[nH+]c3C2)CC1 ZINC000597609626 348769461 /nfs/dbraw/zinc/76/94/61/348769461.db2.gz KLOWAKGKTYPMRY-VIFPVBQESA-N 1 2 244.298 0.935 20 30 BCEDLO C[C@@H]1CO[C@@H](C)C[N@@H+]1CCNC(=O)CC#N ZINC000597998608 348854036 /nfs/dbraw/zinc/85/40/36/348854036.db2.gz UTVQUSDAYUASRV-ZJUUUORDSA-N 1 2 225.292 0.125 20 30 BCEDLO C[C@@H]1CO[C@@H](C)C[N@H+]1CCNC(=O)CC#N ZINC000597998608 348854038 /nfs/dbraw/zinc/85/40/38/348854038.db2.gz UTVQUSDAYUASRV-ZJUUUORDSA-N 1 2 225.292 0.125 20 30 BCEDLO C[C@@H]1C[N@H+](CCNC(=O)CC#N)[C@@H](C)CO1 ZINC000597998606 348854141 /nfs/dbraw/zinc/85/41/41/348854141.db2.gz UTVQUSDAYUASRV-VHSXEESVSA-N 1 2 225.292 0.125 20 30 BCEDLO C[C@@H]1C[N@@H+](CCNC(=O)CC#N)[C@@H](C)CO1 ZINC000597998606 348854144 /nfs/dbraw/zinc/85/41/44/348854144.db2.gz UTVQUSDAYUASRV-VHSXEESVSA-N 1 2 225.292 0.125 20 30 BCEDLO C[C@H](C#N)N(C(=O)[C@H]1C[N@H+](C)CCO1)C1CC1 ZINC000598129267 348895696 /nfs/dbraw/zinc/89/56/96/348895696.db2.gz TUKPBCJTEUGMGN-MWLCHTKSSA-N 1 2 237.303 0.220 20 30 BCEDLO C[C@H](C#N)N(C(=O)[C@H]1C[N@@H+](C)CCO1)C1CC1 ZINC000598129267 348895698 /nfs/dbraw/zinc/89/56/98/348895698.db2.gz TUKPBCJTEUGMGN-MWLCHTKSSA-N 1 2 237.303 0.220 20 30 BCEDLO C[C@@H](C#N)N(C(=O)Cc1c[nH+]cn1C)C1CC1 ZINC000598137166 348904935 /nfs/dbraw/zinc/90/49/35/348904935.db2.gz JPRUYCYFSTWFAL-VIFPVBQESA-N 1 2 232.287 0.866 20 30 BCEDLO CCN(C(=O)Cc1c[nH+]cn1C)[C@@H](C)C#N ZINC000598361933 348947291 /nfs/dbraw/zinc/94/72/91/348947291.db2.gz SMJIRMOKZKIUCR-VIFPVBQESA-N 1 2 220.276 0.723 20 30 BCEDLO CC(C)(C#N)C[C@H](O)C[NH+]1CCS(=O)CC1 ZINC000598588916 348996816 /nfs/dbraw/zinc/99/68/16/348996816.db2.gz PKZNXLWBVHDRFD-JTQLQIEISA-N 1 2 244.360 0.351 20 30 BCEDLO C[C@H](CC#N)C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000598836767 349052223 /nfs/dbraw/zinc/05/22/23/349052223.db2.gz QUVNQVYDORYWHX-KOLCDFICSA-N 1 2 222.292 0.496 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CC[C@@H](C)[C@@H](CO)C1 ZINC000598646105 349010587 /nfs/dbraw/zinc/01/05/87/349010587.db2.gz KWRSKVLUELKFOE-GMTAPVOTSA-N 1 2 227.304 0.664 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CC[C@@H](C)[C@@H](CO)C1 ZINC000598646105 349010589 /nfs/dbraw/zinc/01/05/89/349010589.db2.gz KWRSKVLUELKFOE-GMTAPVOTSA-N 1 2 227.304 0.664 20 30 BCEDLO C[N@@H+]1CCOC[C@@H]1CNc1ccnc(C#N)c1 ZINC000599160484 349108635 /nfs/dbraw/zinc/10/86/35/349108635.db2.gz KBLUTVIWBUIEIY-LBPRGKRZSA-N 1 2 232.287 0.118 20 30 BCEDLO C[N@H+]1CCOC[C@@H]1CNc1ccnc(C#N)c1 ZINC000599160484 349108636 /nfs/dbraw/zinc/10/86/36/349108636.db2.gz KBLUTVIWBUIEIY-LBPRGKRZSA-N 1 2 232.287 0.118 20 30 BCEDLO C[N@@H+]1CCOC[C@@H]1CNc1ccncc1C#N ZINC000599161840 349108417 /nfs/dbraw/zinc/10/84/17/349108417.db2.gz WTBIEXBGVCRSFM-NSHDSACASA-N 1 2 232.287 0.118 20 30 BCEDLO C[N@H+]1CCOC[C@@H]1CNc1ccncc1C#N ZINC000599161840 349108419 /nfs/dbraw/zinc/10/84/19/349108419.db2.gz WTBIEXBGVCRSFM-NSHDSACASA-N 1 2 232.287 0.118 20 30 BCEDLO N#CC1(C(=O)N[C@H]2Cc3c[nH+]cn3C2)CCC1 ZINC000598942495 349062888 /nfs/dbraw/zinc/06/28/88/349062888.db2.gz BRVKCHLVHOASEV-VIFPVBQESA-N 1 2 230.271 0.618 20 30 BCEDLO Cc1cc(NC[C@H]2COCC[N@H+]2C)c(C#N)cn1 ZINC000599160934 349109029 /nfs/dbraw/zinc/10/90/29/349109029.db2.gz LXYXPCQWLQIRCY-LBPRGKRZSA-N 1 2 246.314 0.426 20 30 BCEDLO Cc1cc(NC[C@H]2COCC[N@@H+]2C)c(C#N)cn1 ZINC000599160934 349109032 /nfs/dbraw/zinc/10/90/32/349109032.db2.gz LXYXPCQWLQIRCY-LBPRGKRZSA-N 1 2 246.314 0.426 20 30 BCEDLO C=C[C@H](C(=O)OC)N1CCc2[nH+]c[nH]c2C1 ZINC000599423412 349184522 /nfs/dbraw/zinc/18/45/22/349184522.db2.gz WRVNXCLFYLITCA-SNVBAGLBSA-N 1 2 221.260 0.495 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+](C)CC1(C)COC1 ZINC000599573257 349224536 /nfs/dbraw/zinc/22/45/36/349224536.db2.gz OAVORKYVJKBKSU-SECBINFHSA-N 1 2 213.277 0.682 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+](C)CC1(C)COC1 ZINC000599573257 349224540 /nfs/dbraw/zinc/22/45/40/349224540.db2.gz OAVORKYVJKBKSU-SECBINFHSA-N 1 2 213.277 0.682 20 30 BCEDLO Cn1cc(CC[N@@H+]2CC[C@@](C)(C#N)C2)nn1 ZINC000599475671 349197708 /nfs/dbraw/zinc/19/77/08/349197708.db2.gz VXUXBHVWMJGYKC-NSHDSACASA-N 1 2 219.292 0.593 20 30 BCEDLO Cn1cc(CC[N@H+]2CC[C@@](C)(C#N)C2)nn1 ZINC000599475671 349197710 /nfs/dbraw/zinc/19/77/10/349197710.db2.gz VXUXBHVWMJGYKC-NSHDSACASA-N 1 2 219.292 0.593 20 30 BCEDLO C=C(Cl)C[N@H+]1CCCN(C)C(=O)C1 ZINC000307467099 349282205 /nfs/dbraw/zinc/28/22/05/349282205.db2.gz KRNZFFXBNPSXQK-UHFFFAOYSA-N 1 2 202.685 0.903 20 30 BCEDLO C=C(Cl)C[N@@H+]1CCCN(C)C(=O)C1 ZINC000307467099 349282207 /nfs/dbraw/zinc/28/22/07/349282207.db2.gz KRNZFFXBNPSXQK-UHFFFAOYSA-N 1 2 202.685 0.903 20 30 BCEDLO C=CCN(C)C(=O)NCc1[nH+]ccn1C ZINC000274976106 166315716 /nfs/dbraw/zinc/31/57/16/166315716.db2.gz DDETZRSBGZBTGN-UHFFFAOYSA-N 1 2 208.265 0.748 20 30 BCEDLO Cc1[nH]n(CC[NH+](C)C)c(=O)c1CCC#N ZINC000603921029 350053786 /nfs/dbraw/zinc/05/37/86/350053786.db2.gz LZZINLXYJJESPF-SNVBAGLBSA-N 1 2 222.292 0.686 20 30 BCEDLO CC#CCCNC(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000637057771 350169858 /nfs/dbraw/zinc/16/98/58/350169858.db2.gz CWKRBIJXWQRSBG-JTQLQIEISA-N 1 2 232.287 0.520 20 30 BCEDLO Cn1nnnc1C[N@H+](C)CCCCC#N ZINC000336645386 350414164 /nfs/dbraw/zinc/41/41/64/350414164.db2.gz HYIQVMIVCBTCRW-UHFFFAOYSA-N 1 2 208.269 0.336 20 30 BCEDLO Cn1nnnc1C[N@@H+](C)CCCCC#N ZINC000336645386 350414170 /nfs/dbraw/zinc/41/41/70/350414170.db2.gz HYIQVMIVCBTCRW-UHFFFAOYSA-N 1 2 208.269 0.336 20 30 BCEDLO C=CCN(C)C(=O)C1([NH+]2CCOCC2)CCC1 ZINC000427956014 191103419 /nfs/dbraw/zinc/10/34/19/191103419.db2.gz MRDRAUVJHWNCIT-UHFFFAOYSA-N 1 2 238.331 0.886 20 30 BCEDLO C=CC[N@@H+](CCOCC)[C@H]1CCS(=O)(=O)C1 ZINC000336671451 350430089 /nfs/dbraw/zinc/43/00/89/350430089.db2.gz JREYIPDEQJFTQS-NSHDSACASA-N 1 2 247.360 0.698 20 30 BCEDLO C=CC[N@H+](CCOCC)[C@H]1CCS(=O)(=O)C1 ZINC000336671451 350430092 /nfs/dbraw/zinc/43/00/92/350430092.db2.gz JREYIPDEQJFTQS-NSHDSACASA-N 1 2 247.360 0.698 20 30 BCEDLO C[C@H](C#N)C[N@H+](CCN1CCOCC1)C1CC1 ZINC000336688346 350444254 /nfs/dbraw/zinc/44/42/54/350444254.db2.gz HBQBAGYQPSRHJE-GFCCVEGCSA-N 1 2 237.347 0.943 20 30 BCEDLO C[C@H](C#N)C[N@@H+](CCN1CCOCC1)C1CC1 ZINC000336688346 350444256 /nfs/dbraw/zinc/44/42/56/350444256.db2.gz HBQBAGYQPSRHJE-GFCCVEGCSA-N 1 2 237.347 0.943 20 30 BCEDLO C[C@H](C#N)CN(CC[NH+]1CCOCC1)C1CC1 ZINC000336688346 350444257 /nfs/dbraw/zinc/44/42/57/350444257.db2.gz HBQBAGYQPSRHJE-GFCCVEGCSA-N 1 2 237.347 0.943 20 30 BCEDLO CC#CC[N@@H+]1CCO[C@H](Cn2nc(C)nc2C)C1 ZINC000336735458 350490977 /nfs/dbraw/zinc/49/09/77/350490977.db2.gz XFEXZGAORLMPSL-ZDUSSCGKSA-N 1 2 248.330 0.619 20 30 BCEDLO CC#CC[N@H+]1CCO[C@H](Cn2nc(C)nc2C)C1 ZINC000336735458 350490978 /nfs/dbraw/zinc/49/09/78/350490978.db2.gz XFEXZGAORLMPSL-ZDUSSCGKSA-N 1 2 248.330 0.619 20 30 BCEDLO CC#CC[N@@H+]1CCO[C@@H](Cn2nc(C)nc2C)C1 ZINC000336735457 350491188 /nfs/dbraw/zinc/49/11/88/350491188.db2.gz XFEXZGAORLMPSL-CYBMUJFWSA-N 1 2 248.330 0.619 20 30 BCEDLO CC#CC[N@H+]1CCO[C@@H](Cn2nc(C)nc2C)C1 ZINC000336735457 350491193 /nfs/dbraw/zinc/49/11/93/350491193.db2.gz XFEXZGAORLMPSL-CYBMUJFWSA-N 1 2 248.330 0.619 20 30 BCEDLO C=CC[C@@H](CO)NC(=O)[C@@H]1CCn2cc[nH+]c2C1 ZINC000337050551 350546412 /nfs/dbraw/zinc/54/64/12/350546412.db2.gz JICDLKKRWLBXJJ-MNOVXSKESA-N 1 2 249.314 0.499 20 30 BCEDLO N#Cc1cccc(C[N@@H+]2CCO[C@@H](C(N)=O)C2)c1 ZINC000051106641 350603813 /nfs/dbraw/zinc/60/38/13/350603813.db2.gz KALMXSYHYUTXJQ-GFCCVEGCSA-N 1 2 245.282 0.244 20 30 BCEDLO N#Cc1cccc(C[N@H+]2CCO[C@@H](C(N)=O)C2)c1 ZINC000051106641 350603815 /nfs/dbraw/zinc/60/38/15/350603815.db2.gz KALMXSYHYUTXJQ-GFCCVEGCSA-N 1 2 245.282 0.244 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+](C)CC1(O)CCOCC1 ZINC000304215327 350649572 /nfs/dbraw/zinc/64/95/72/350649572.db2.gz JMPRGEMCHNSYSS-SNVBAGLBSA-N 1 2 243.303 0.187 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+](C)CC1(O)CCOCC1 ZINC000304215327 350649575 /nfs/dbraw/zinc/64/95/75/350649575.db2.gz JMPRGEMCHNSYSS-SNVBAGLBSA-N 1 2 243.303 0.187 20 30 BCEDLO COCC[N@H+](CCC#N)CCc1cnn(C)c1 ZINC000231731320 350634043 /nfs/dbraw/zinc/63/40/43/350634043.db2.gz BUGVCVKQQQVYPE-UHFFFAOYSA-N 1 2 236.319 0.825 20 30 BCEDLO COCC[N@@H+](CCC#N)CCc1cnn(C)c1 ZINC000231731320 350634047 /nfs/dbraw/zinc/63/40/47/350634047.db2.gz BUGVCVKQQQVYPE-UHFFFAOYSA-N 1 2 236.319 0.825 20 30 BCEDLO C=CC[NH+]1CCN(S(=O)(=O)CC)CC1 ZINC000052112313 350935253 /nfs/dbraw/zinc/93/52/53/350935253.db2.gz CEJCGZYTWQXMLM-UHFFFAOYSA-N 1 2 218.322 0.140 20 30 BCEDLO C[C@H]1C[N@H+](CC(=O)NCC#N)CC2(CCC2)O1 ZINC000577607291 366015864 /nfs/dbraw/zinc/01/58/64/366015864.db2.gz HSWFUPHHMUBYLP-JTQLQIEISA-N 1 2 237.303 0.270 20 30 BCEDLO C[C@H]1C[N@@H+](CC(=O)NCC#N)CC2(CCC2)O1 ZINC000577607291 366015866 /nfs/dbraw/zinc/01/58/66/366015866.db2.gz HSWFUPHHMUBYLP-JTQLQIEISA-N 1 2 237.303 0.270 20 30 BCEDLO Cn1ncnc1C[N@@H+]1CCC[C@@H](CC#N)C1 ZINC000397602494 350957188 /nfs/dbraw/zinc/95/71/88/350957188.db2.gz MHVQUUUFGDVSEA-JTQLQIEISA-N 1 2 219.292 0.941 20 30 BCEDLO Cn1ncnc1C[N@H+]1CCC[C@@H](CC#N)C1 ZINC000397602494 350957192 /nfs/dbraw/zinc/95/71/92/350957192.db2.gz MHVQUUUFGDVSEA-JTQLQIEISA-N 1 2 219.292 0.941 20 30 BCEDLO C[C@H](C[NH2+][C@@H](C)CC#N)S(C)(=O)=O ZINC000388679951 363024343 /nfs/dbraw/zinc/02/43/43/363024343.db2.gz IKOROGMMYISXHW-JGVFFNPUSA-N 1 2 204.295 0.311 20 30 BCEDLO COC(=O)c1ccoc1CO[NH+]=C(N)CCO ZINC000275543925 351601255 /nfs/dbraw/zinc/60/12/55/351601255.db2.gz SWGXTWNQXCLINV-UHFFFAOYSA-N 1 2 242.231 0.237 20 30 BCEDLO N#CCC(=O)N1CC[NH+](Cc2ccncc2)CC1 ZINC000274135353 351560157 /nfs/dbraw/zinc/56/01/57/351560157.db2.gz WRQBUYOXROJUFS-UHFFFAOYSA-N 1 2 244.298 0.639 20 30 BCEDLO C=C(C)CS(=O)(=O)N(C)Cc1[nH+]ccn1C ZINC000280493165 351846572 /nfs/dbraw/zinc/84/65/72/351846572.db2.gz BTVHQXWCTOZLGC-UHFFFAOYSA-N 1 2 243.332 0.758 20 30 BCEDLO C#CCN(C(=O)CCc1c[nH+]cn1C)C1CC1 ZINC000281549788 351897101 /nfs/dbraw/zinc/89/71/01/351897101.db2.gz KFBHFHYAPVXZBY-UHFFFAOYSA-N 1 2 231.299 0.977 20 30 BCEDLO CC#CC(=O)N1CC[NH+](CCOCC)CC1 ZINC000283208503 351963878 /nfs/dbraw/zinc/96/38/78/351963878.db2.gz NANKVMLFDYEHEL-UHFFFAOYSA-N 1 2 224.304 0.190 20 30 BCEDLO CC#CC[N@H+](C)CC(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000339761982 191147361 /nfs/dbraw/zinc/14/73/61/191147361.db2.gz VAQAFNAOQWVGFX-TXEJJXNPSA-N 1 2 238.331 0.577 20 30 BCEDLO CC#CC[N@@H+](C)CC(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000339761982 191147364 /nfs/dbraw/zinc/14/73/64/191147364.db2.gz VAQAFNAOQWVGFX-TXEJJXNPSA-N 1 2 238.331 0.577 20 30 BCEDLO CO/N=C/C(=O)NCCCNc1cccc[nH+]1 ZINC000289345999 352180954 /nfs/dbraw/zinc/18/09/54/352180954.db2.gz ILMOHOBHWXLRAY-OQLLNIDSSA-N 1 2 236.275 0.632 20 30 BCEDLO N#CCCC[N@H+]1CCCC[C@H]1c1nc(=O)[nH][nH]1 ZINC000289333314 352181030 /nfs/dbraw/zinc/18/10/30/352181030.db2.gz LCIOULWOAQWRSZ-VIFPVBQESA-N 1 2 235.291 0.929 20 30 BCEDLO N#CCCC[N@@H+]1CCCC[C@H]1c1nc(=O)[nH][nH]1 ZINC000289333314 352181033 /nfs/dbraw/zinc/18/10/33/352181033.db2.gz LCIOULWOAQWRSZ-VIFPVBQESA-N 1 2 235.291 0.929 20 30 BCEDLO N#CCCCC[N@H+]1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000289435192 352185723 /nfs/dbraw/zinc/18/57/23/352185723.db2.gz NZEMIRQXFFVQFO-SNVBAGLBSA-N 1 2 249.318 0.971 20 30 BCEDLO N#CCCCC[N@@H+]1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000289435192 352185726 /nfs/dbraw/zinc/18/57/26/352185726.db2.gz NZEMIRQXFFVQFO-SNVBAGLBSA-N 1 2 249.318 0.971 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CCCO[C@H](C)C1 ZINC000300936207 363167858 /nfs/dbraw/zinc/16/78/58/363167858.db2.gz CRNIFNVVWJACLE-NXEZZACHSA-N 1 2 213.277 0.825 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CCCO[C@H](C)C1 ZINC000300936207 363167864 /nfs/dbraw/zinc/16/78/64/363167864.db2.gz CRNIFNVVWJACLE-NXEZZACHSA-N 1 2 213.277 0.825 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+](C)CCCOC ZINC000300942973 363177243 /nfs/dbraw/zinc/17/72/43/363177243.db2.gz DTQNVMVRVOZVQN-VIFPVBQESA-N 1 2 201.266 0.682 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+](C)CCCOC ZINC000300942973 363177245 /nfs/dbraw/zinc/17/72/45/363177245.db2.gz DTQNVMVRVOZVQN-VIFPVBQESA-N 1 2 201.266 0.682 20 30 BCEDLO CNC(=O)[C@@H]1CCC[N@@H+]1Cc1ccc(C#N)cn1 ZINC000618904169 352330588 /nfs/dbraw/zinc/33/05/88/352330588.db2.gz SOYPNAHRAMKIOP-LBPRGKRZSA-N 1 2 244.298 0.664 20 30 BCEDLO CNC(=O)[C@@H]1CCC[N@H+]1Cc1ccc(C#N)cn1 ZINC000618904169 352330591 /nfs/dbraw/zinc/33/05/91/352330591.db2.gz SOYPNAHRAMKIOP-LBPRGKRZSA-N 1 2 244.298 0.664 20 30 BCEDLO CC#CC[N@H+](C)CC(=O)N1CCCCC1 ZINC000293226967 352341946 /nfs/dbraw/zinc/34/19/46/352341946.db2.gz SAZPVLDCFQQEBO-UHFFFAOYSA-N 1 2 208.305 0.954 20 30 BCEDLO CC#CC[N@@H+](C)CC(=O)N1CCCCC1 ZINC000293226967 352341949 /nfs/dbraw/zinc/34/19/49/352341949.db2.gz SAZPVLDCFQQEBO-UHFFFAOYSA-N 1 2 208.305 0.954 20 30 BCEDLO Cn1cc[nH+]c1CNC(=O)c1ccnc(C#N)c1 ZINC000355654825 180744719 /nfs/dbraw/zinc/74/47/19/180744719.db2.gz GKEMFNTUUNJOPU-UHFFFAOYSA-N 1 2 241.254 0.617 20 30 BCEDLO C[C@@H](CC#N)NC(=O)[C@H]1CCc2c[nH+]cn2C1 ZINC000334187549 352777143 /nfs/dbraw/zinc/77/71/43/352777143.db2.gz GZTNIBDUAWEDFQ-UWVGGRQHSA-N 1 2 232.287 0.864 20 30 BCEDLO Cc1c[nH+]c(CN2CCO[C@H](C#N)C2)n1C ZINC000342809734 352861093 /nfs/dbraw/zinc/86/10/93/352861093.db2.gz TYWGXDNHONRZFA-SNVBAGLBSA-N 1 2 220.276 0.453 20 30 BCEDLO CN(C)c1nccc(C[NH2+]CCC#N)n1 ZINC000336750167 353026542 /nfs/dbraw/zinc/02/65/42/353026542.db2.gz DQTKJVGDLXXVJN-UHFFFAOYSA-N 1 2 205.265 0.546 20 30 BCEDLO C=CCNC(=O)C[NH2+]Cc1ncc(C)o1 ZINC000638847671 353027828 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/nfs/dbraw/zinc/10/39/12/181103912.db2.gz SCTDUORWQZEOPM-UHFFFAOYSA-N 1 2 248.286 0.738 20 30 BCEDLO C=C[C@H]([NH2+]C[C@@H]1CCCOC1)C(=O)OC ZINC000301048673 363383249 /nfs/dbraw/zinc/38/32/49/363383249.db2.gz QRRKQHQXLVTPQK-UWVGGRQHSA-N 1 2 213.277 0.730 20 30 BCEDLO C=C[C@H]([NH2+][C@@H](C)[C@H]1CCOC1)C(=O)OC ZINC000301053098 363394572 /nfs/dbraw/zinc/39/45/72/363394572.db2.gz XNCPZTQWJPOQAK-GUBZILKMSA-N 1 2 213.277 0.729 20 30 BCEDLO N#CC1(C[N@@H+]2CCO[C@]3(CCOC3)C2)CC1 ZINC000346155409 354871537 /nfs/dbraw/zinc/87/15/37/354871537.db2.gz ULILOEQJTKECDQ-GFCCVEGCSA-N 1 2 222.288 0.781 20 30 BCEDLO N#CC1(C[N@H+]2CCO[C@]3(CCOC3)C2)CC1 ZINC000346155409 354871540 /nfs/dbraw/zinc/87/15/40/354871540.db2.gz ULILOEQJTKECDQ-GFCCVEGCSA-N 1 2 222.288 0.781 20 30 BCEDLO C=CCCOCCNC(=O)[C@H]1CC(F)(F)C[NH2+]1 ZINC000366932231 354874699 /nfs/dbraw/zinc/87/46/99/354874699.db2.gz JWHODGRPHNZGTM-SECBINFHSA-N 1 2 248.273 0.693 20 30 BCEDLO CCN(CC#N)C(=O)Cc1[nH]c[nH+]c1C ZINC000346291107 354877823 /nfs/dbraw/zinc/87/78/23/354877823.db2.gz AEXBOIQNZVMOLJ-UHFFFAOYSA-N 1 2 206.249 0.633 20 30 BCEDLO C#CC[NH+](CC#C)Cc1cnc2cnccn12 ZINC000093461391 355367740 /nfs/dbraw/zinc/36/77/40/355367740.db2.gz OCELNLZZXCFYGD-UHFFFAOYSA-N 1 2 224.267 0.798 20 30 BCEDLO CN(CC#N)C(=O)c1ccc2[nH+]ccn2c1 ZINC000335780590 355427435 /nfs/dbraw/zinc/42/74/35/355427435.db2.gz YLVLSUROKYDJSE-UHFFFAOYSA-N 1 2 214.228 0.930 20 30 BCEDLO C=CCNC(=O)N[C@@H](C)[C@@H](C)[NH+]1CCOCC1 ZINC000105066509 355602297 /nfs/dbraw/zinc/60/22/97/355602297.db2.gz BNYMPLOVTDQWMH-WDEREUQCSA-N 1 2 241.335 0.581 20 30 BCEDLO C=CCNC(=O)C[N@H+]1C[C@@H](CC)O[C@@H](C)C1 ZINC000111272869 355877425 /nfs/dbraw/zinc/87/74/25/355877425.db2.gz IOTSPOQMDPYWTG-WDEREUQCSA-N 1 2 226.320 0.788 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1C[C@@H](CC)O[C@@H](C)C1 ZINC000111272869 355877426 /nfs/dbraw/zinc/87/74/26/355877426.db2.gz IOTSPOQMDPYWTG-WDEREUQCSA-N 1 2 226.320 0.788 20 30 BCEDLO N#C[C@@H]1CC[C@@H]([N@@H+]2CCn3nncc3C2)C1 ZINC000583639549 355940378 /nfs/dbraw/zinc/94/03/78/355940378.db2.gz JZKDIHMACVRZLF-NXEZZACHSA-N 1 2 217.276 0.786 20 30 BCEDLO N#C[C@@H]1CC[C@@H]([N@H+]2CCn3nncc3C2)C1 ZINC000583639549 355940384 /nfs/dbraw/zinc/94/03/84/355940384.db2.gz JZKDIHMACVRZLF-NXEZZACHSA-N 1 2 217.276 0.786 20 30 BCEDLO Cc1nc(NC(=O)[C@@H]2C[N@H+](C)CCO2)nn1C ZINC000329087762 355893666 /nfs/dbraw/zinc/89/36/66/355893666.db2.gz HNVGDWTUGOXUAF-QMMMGPOBSA-N 1 2 239.279 0.042 20 30 BCEDLO Cc1nc(NC(=O)[C@@H]2C[N@@H+](C)CCO2)nn1C ZINC000329087762 355893672 /nfs/dbraw/zinc/89/36/72/355893672.db2.gz HNVGDWTUGOXUAF-QMMMGPOBSA-N 1 2 239.279 0.042 20 30 BCEDLO C=CCC[C@H](C)[NH2+][C@H](C(=O)OC)[C@@H](C)O ZINC000191967008 355948106 /nfs/dbraw/zinc/94/81/06/355948106.db2.gz YCDZJDNFVKRORF-AEJSXWLSSA-N 1 2 215.293 0.853 20 30 BCEDLO COC(=O)C[C@@H]1C[N@@H+]([C@@H](C)CCC#N)CCO1 ZINC000351223168 355963087 /nfs/dbraw/zinc/96/30/87/355963087.db2.gz HJSDWZJLXLWKFQ-WDEREUQCSA-N 1 2 240.303 0.943 20 30 BCEDLO COC(=O)C[C@@H]1C[N@H+]([C@@H](C)CCC#N)CCO1 ZINC000351223168 355963088 /nfs/dbraw/zinc/96/30/88/355963088.db2.gz HJSDWZJLXLWKFQ-WDEREUQCSA-N 1 2 240.303 0.943 20 30 BCEDLO C=C(C)CN(C)C(=O)[C@@H](C)[NH+]1CCN(C)CC1 ZINC000351541891 356012606 /nfs/dbraw/zinc/01/26/06/356012606.db2.gz TVPHBFGIXCSXBB-GFCCVEGCSA-N 1 2 239.363 0.657 20 30 BCEDLO COC[C@H](CO)NC(=O)c1c[nH+]c(C)[nH]1 ZINC000331046034 356020108 /nfs/dbraw/zinc/02/01/08/356020108.db2.gz HYCCXXKMFZMFSO-ZETCQYMHSA-N 1 2 213.237 0.030 20 30 BCEDLO C=C[C@@H]1OCC[C@H]1C(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000623257506 356026495 /nfs/dbraw/zinc/02/64/95/356026495.db2.gz MNPMRLZDMTXQAR-WCQGTBRESA-N 1 2 247.298 0.515 20 30 BCEDLO C=C[C@](C)(O)CC(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000623260448 356119975 /nfs/dbraw/zinc/11/99/75/356119975.db2.gz DGRMNOZUBJJGAW-CABZTGNLSA-N 1 2 235.287 0.251 20 30 BCEDLO CC1(C#N)CN(C(=O)[C@@H]2CCn3c[nH+]cc3C2)C1 ZINC000330083751 356169381 /nfs/dbraw/zinc/16/93/81/356169381.db2.gz QNWCCGRRLKWTMM-SNVBAGLBSA-N 1 2 244.298 0.818 20 30 BCEDLO Cc1[nH]c(C(=O)N[C@H]2[C@@H]3COC[C@@H]32)c[nH+]1 ZINC000330105203 356171070 /nfs/dbraw/zinc/17/10/70/356171070.db2.gz JJNWEYAIOXAAKE-QMSLJYSESA-N 1 2 207.233 0.668 20 30 BCEDLO C=CCOCCCC(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000623264381 356235784 /nfs/dbraw/zinc/23/57/84/356235784.db2.gz KEKMPIIFBNKMCZ-NSHDSACASA-N 1 2 249.314 0.907 20 30 BCEDLO C[N@@H+]1CCO[C@@H](CNC(=O)C[C@H]2CCOC2)C1 ZINC000330183249 356180610 /nfs/dbraw/zinc/18/06/10/356180610.db2.gz HUUTVXTYAIYXLT-MNOVXSKESA-N 1 2 242.319 0.700 20 30 BCEDLO C[N@H+]1CCO[C@@H](CNC(=O)C[C@H]2CCOC2)C1 ZINC000330183249 356180614 /nfs/dbraw/zinc/18/06/14/356180614.db2.gz HUUTVXTYAIYXLT-MNOVXSKESA-N 1 2 242.319 0.700 20 30 BCEDLO CN1CC[N@H+](CCC2(O)CC2)C[C@H]1C#N ZINC000331902340 356204970 /nfs/dbraw/zinc/20/49/70/356204970.db2.gz CBMBSIZPCJKLHI-SNVBAGLBSA-N 1 2 209.293 0.041 20 30 BCEDLO CN1CC[N@@H+](CCC2(O)CC2)C[C@H]1C#N ZINC000331902340 356204972 /nfs/dbraw/zinc/20/49/72/356204972.db2.gz CBMBSIZPCJKLHI-SNVBAGLBSA-N 1 2 209.293 0.041 20 30 BCEDLO CN1CC[N@H+](CCC2(O)CC2)C[C@@H]1C#N ZINC000331902337 356204975 /nfs/dbraw/zinc/20/49/75/356204975.db2.gz CBMBSIZPCJKLHI-JTQLQIEISA-N 1 2 209.293 0.041 20 30 BCEDLO CN1CC[N@@H+](CCC2(O)CC2)C[C@@H]1C#N ZINC000331902337 356204976 /nfs/dbraw/zinc/20/49/76/356204976.db2.gz CBMBSIZPCJKLHI-JTQLQIEISA-N 1 2 209.293 0.041 20 30 BCEDLO C=CCOCC(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000623267005 356321514 /nfs/dbraw/zinc/32/15/14/356321514.db2.gz IQPOAVXLLPRJSS-SECBINFHSA-N 1 2 221.260 0.127 20 30 BCEDLO C=CCCO[C@@H](C)C(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000623270237 356385463 /nfs/dbraw/zinc/38/54/63/356385463.db2.gz AVAFTIBGMLUDAZ-QWRGUYRKSA-N 1 2 249.314 0.905 20 30 BCEDLO C[C@@H](CC#N)[NH2+][C@@H]1CCN(c2cnn(C)c2)C1=O ZINC000609804208 356474194 /nfs/dbraw/zinc/47/41/94/356474194.db2.gz FCIHUMKGEAJLST-GXSJLCMTSA-N 1 2 247.302 0.417 20 30 BCEDLO C[C@@H](C#N)C(=O)N1CC(Oc2cc[nH+]cc2)C1 ZINC000609921366 356653872 /nfs/dbraw/zinc/65/38/72/356653872.db2.gz NTUVGIZFDQYZHR-VIFPVBQESA-N 1 2 231.255 0.831 20 30 BCEDLO N#CC1(NC(=O)CCn2cc[nH+]c2)CC1 ZINC000609990181 356676727 /nfs/dbraw/zinc/67/67/27/356676727.db2.gz UGJCVFVAGIMPEA-UHFFFAOYSA-N 1 2 204.233 0.446 20 30 BCEDLO Cc1nc(N2CC(O)(CC#N)C2)c(C)c(C)[nH+]1 ZINC000302803591 134158272 /nfs/dbraw/zinc/15/82/72/134158272.db2.gz DNHIDKGAPXMSDZ-UHFFFAOYSA-N 1 2 232.287 0.867 20 30 BCEDLO C#CCN1CC[NH+](Cc2ccccn2)CC1 ZINC000054187512 363561995 /nfs/dbraw/zinc/56/19/95/363561995.db2.gz LLGJQCDKDIBKPX-UHFFFAOYSA-N 1 2 215.300 0.832 20 30 BCEDLO C#CC[NH+]1CCN(Cc2ccccn2)CC1 ZINC000054187512 363562003 /nfs/dbraw/zinc/56/20/03/363562003.db2.gz LLGJQCDKDIBKPX-UHFFFAOYSA-N 1 2 215.300 0.832 20 30 BCEDLO Cc1cc(N2CCS(=O)CC2)c(C#N)c[nH+]1 ZINC000399447075 356699878 /nfs/dbraw/zinc/69/98/78/356699878.db2.gz NPBRCZDCRMRDEG-UHFFFAOYSA-N 1 2 235.312 0.830 20 30 BCEDLO C=CCOCC(=O)N[C@H](C)C[NH+]1CCOCC1 ZINC000354646717 134169323 /nfs/dbraw/zinc/16/93/23/134169323.db2.gz AOMLQIUSKVMUPW-LLVKDONJSA-N 1 2 242.319 0.026 20 30 BCEDLO C=CCOCC(=O)NCCn1cc[nH+]c1 ZINC000354691000 134169672 /nfs/dbraw/zinc/16/96/72/134169672.db2.gz JNLZFXHKFMYSCA-UHFFFAOYSA-N 1 2 209.249 0.202 20 30 BCEDLO C[C@H]1CO[C@@H](CO)C[N@@H+]1CC1(C#N)CCC1 ZINC000450493428 202185426 /nfs/dbraw/zinc/18/54/26/202185426.db2.gz CIGKDONVJTTZKV-WDEREUQCSA-N 1 2 224.304 0.762 20 30 BCEDLO C[C@H]1CO[C@@H](CO)C[N@H+]1CC1(C#N)CCC1 ZINC000450493428 202185430 /nfs/dbraw/zinc/18/54/30/202185430.db2.gz CIGKDONVJTTZKV-WDEREUQCSA-N 1 2 224.304 0.762 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCOC(C)(C)[C@@H]1C ZINC000357320929 134182799 /nfs/dbraw/zinc/18/27/99/134182799.db2.gz YBPALUVERKSMCY-JTQLQIEISA-N 1 2 226.320 0.788 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCOC(C)(C)[C@@H]1C ZINC000357320929 134182800 /nfs/dbraw/zinc/18/28/00/134182800.db2.gz YBPALUVERKSMCY-JTQLQIEISA-N 1 2 226.320 0.788 20 30 BCEDLO C=CCOCC(=O)NCc1c[nH+]cn1C ZINC000356753652 538815642 /nfs/dbraw/zinc/81/56/42/538815642.db2.gz ICFCVPCOLGCKFJ-UHFFFAOYSA-N 1 2 209.249 0.239 20 30 BCEDLO CC[C@H](OC)C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000582760850 357382425 /nfs/dbraw/zinc/38/24/25/357382425.db2.gz HLSHLFOVOVWBGT-GXSJLCMTSA-N 1 2 227.308 0.371 20 30 BCEDLO CCC[C@@H](C#N)NC(=O)[C@H]1C[N@H+](C)CCO1 ZINC000610257915 357388632 /nfs/dbraw/zinc/38/86/32/357388632.db2.gz GYFFUBMTPIRWNJ-VHSXEESVSA-N 1 2 225.292 0.125 20 30 BCEDLO CCC[C@@H](C#N)NC(=O)[C@H]1C[N@@H+](C)CCO1 ZINC000610257915 357388635 /nfs/dbraw/zinc/38/86/35/357388635.db2.gz GYFFUBMTPIRWNJ-VHSXEESVSA-N 1 2 225.292 0.125 20 30 BCEDLO C=CCN(CCOC)C(=O)Cn1cc[nH+]c1 ZINC000360493686 134200969 /nfs/dbraw/zinc/20/09/69/134200969.db2.gz YSXWQQPKOBSGLY-UHFFFAOYSA-N 1 2 223.276 0.544 20 30 BCEDLO Cc1cc(C(=O)N[C@@](C)(C#N)C[NH+](C)C)no1 ZINC000583206271 357522457 /nfs/dbraw/zinc/52/24/57/357522457.db2.gz HFZBGXYPJQJVOH-NSHDSACASA-N 1 2 236.275 0.557 20 30 BCEDLO C[C@@H](CC#N)[N@H+](C)CCN1CCNC1=O ZINC000063095734 357524626 /nfs/dbraw/zinc/52/46/26/357524626.db2.gz JKPHMGJBWDJQRP-VIFPVBQESA-N 1 2 210.281 0.246 20 30 BCEDLO C[C@@H](CC#N)[N@@H+](C)CCN1CCNC1=O ZINC000063095734 357524630 /nfs/dbraw/zinc/52/46/30/357524630.db2.gz JKPHMGJBWDJQRP-VIFPVBQESA-N 1 2 210.281 0.246 20 30 BCEDLO N#CCNC(=O)[C@@H]1CCCN(c2cccc[nH+]2)C1 ZINC000362902979 134214903 /nfs/dbraw/zinc/21/49/03/134214903.db2.gz YDPJIEQUIJHAHX-LLVKDONJSA-N 1 2 244.298 0.938 20 30 BCEDLO C=CCN1CC[C@@H]([NH+]2CC(O)(C3CC3)C2)C1=O ZINC000369077614 134221282 /nfs/dbraw/zinc/22/12/82/134221282.db2.gz WUVPCTGBXYDGAG-LLVKDONJSA-N 1 2 236.315 0.230 20 30 BCEDLO COC(=O)[C@@H]1C[C@H](OC)CC[N@@H+]1CCCC#N ZINC000370341247 134225906 /nfs/dbraw/zinc/22/59/06/134225906.db2.gz GGZFLMJVZWHUQV-MNOVXSKESA-N 1 2 240.303 0.943 20 30 BCEDLO COC(=O)[C@@H]1C[C@H](OC)CC[N@H+]1CCCC#N ZINC000370341247 134225907 /nfs/dbraw/zinc/22/59/07/134225907.db2.gz GGZFLMJVZWHUQV-MNOVXSKESA-N 1 2 240.303 0.943 20 30 BCEDLO C[N@@H+](CC(=O)NCC#N)Cc1cccnc1 ZINC000119022597 134224407 /nfs/dbraw/zinc/22/44/07/134224407.db2.gz OXPUIWRUXOWEHA-UHFFFAOYSA-N 1 2 218.260 0.153 20 30 BCEDLO COC(=O)[C@@]12CCC[C@H]1C[N@H+](CC#N)C2 ZINC000374709306 134237960 /nfs/dbraw/zinc/23/79/60/134237960.db2.gz HRGPXLIJQVBUMJ-GXSJLCMTSA-N 1 2 208.261 0.785 20 30 BCEDLO COC(=O)[C@@]12CCC[C@H]1C[N@@H+](CC#N)C2 ZINC000374709306 134237961 /nfs/dbraw/zinc/23/79/61/134237961.db2.gz HRGPXLIJQVBUMJ-GXSJLCMTSA-N 1 2 208.261 0.785 20 30 BCEDLO COC(=O)C[C@H]1COCC[N@@H+]1CCCC#N ZINC000376528932 134242716 /nfs/dbraw/zinc/24/27/16/134242716.db2.gz QLDMNJSGJZHXMI-JTQLQIEISA-N 1 2 226.276 0.554 20 30 BCEDLO COC(=O)C[C@H]1COCC[N@H+]1CCCC#N ZINC000376528932 134242717 /nfs/dbraw/zinc/24/27/17/134242717.db2.gz QLDMNJSGJZHXMI-JTQLQIEISA-N 1 2 226.276 0.554 20 30 BCEDLO C=CCN(CC)C(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000377584667 134244548 /nfs/dbraw/zinc/24/45/48/134244548.db2.gz UAKDUGBGKGJPAC-LLVKDONJSA-N 1 2 241.335 0.535 20 30 BCEDLO N#CC1(C[N@@H+]2CCN3CCOC[C@@H]3C2)CCC1 ZINC000450735867 202251125 /nfs/dbraw/zinc/25/11/25/202251125.db2.gz GZBUSSNOUZHLND-LBPRGKRZSA-N 1 2 235.331 0.697 20 30 BCEDLO N#CC1(C[N@H+]2CCN3CCOC[C@@H]3C2)CCC1 ZINC000450735867 202251126 /nfs/dbraw/zinc/25/11/26/202251126.db2.gz GZBUSSNOUZHLND-LBPRGKRZSA-N 1 2 235.331 0.697 20 30 BCEDLO C=C[C@](C)(O)C(=O)N[C@H]1CCn2cc[nH+]c2C1 ZINC000613675762 363618091 /nfs/dbraw/zinc/61/80/91/363618091.db2.gz PVYHZHDRZPJSLS-CABZTGNLSA-N 1 2 235.287 0.251 20 30 BCEDLO CC[C@](C)(C#N)C(=O)N1CC[NH+](CCO)CC1 ZINC000136195137 358867479 /nfs/dbraw/zinc/86/74/79/358867479.db2.gz KJASHBWVURBHFO-GFCCVEGCSA-N 1 2 239.319 0.063 20 30 BCEDLO CCC#C[C@@H](C)[N@@H+]1CCO[C@@H](C(=O)OC)C1 ZINC000611158385 358902686 /nfs/dbraw/zinc/90/26/86/358902686.db2.gz UJFLDSGNMFFKEF-GHMZBOCLSA-N 1 2 225.288 0.662 20 30 BCEDLO CCC#C[C@@H](C)[N@H+]1CCO[C@@H](C(=O)OC)C1 ZINC000611158385 358902690 /nfs/dbraw/zinc/90/26/90/358902690.db2.gz UJFLDSGNMFFKEF-GHMZBOCLSA-N 1 2 225.288 0.662 20 30 BCEDLO C[C@H](C(=O)N(C)CCC#N)N(C)Cc1[nH]cc[nH+]1 ZINC000611191185 359100512 /nfs/dbraw/zinc/10/05/12/359100512.db2.gz YUANXVZAOHIZLC-SNVBAGLBSA-N 1 2 249.318 0.602 20 30 BCEDLO CCOC(=O)[C@H](C)[N@H+](C)CC#CCOC ZINC000611194723 359119261 /nfs/dbraw/zinc/11/92/61/359119261.db2.gz DXXJMRIABVKYDL-JTQLQIEISA-N 1 2 213.277 0.520 20 30 BCEDLO CCOC(=O)[C@H](C)[N@@H+](C)CC#CCOC ZINC000611194723 359119264 /nfs/dbraw/zinc/11/92/64/359119264.db2.gz DXXJMRIABVKYDL-JTQLQIEISA-N 1 2 213.277 0.520 20 30 BCEDLO Cc1cn2c([nH+]1)CN(C(=O)[C@H](C)C#N)CC2 ZINC000611893908 359475033 /nfs/dbraw/zinc/47/50/33/359475033.db2.gz DABUAXVTMVZITN-MRVPVSSYSA-N 1 2 218.260 0.693 20 30 BCEDLO C[C@]1(C#N)CCC[N@@H+]([C@H]2CCNC2=O)C1 ZINC000612159623 359707714 /nfs/dbraw/zinc/70/77/14/359707714.db2.gz DJJSFAQDHZHLQM-GXSJLCMTSA-N 1 2 207.277 0.501 20 30 BCEDLO C[C@]1(C#N)CCC[N@H+]([C@H]2CCNC2=O)C1 ZINC000612159623 359707717 /nfs/dbraw/zinc/70/77/17/359707717.db2.gz DJJSFAQDHZHLQM-GXSJLCMTSA-N 1 2 207.277 0.501 20 30 BCEDLO C[C@@]1(C#N)CCC[N@H+](CCN2C(=O)CCC2=O)C1 ZINC000612161530 359713355 /nfs/dbraw/zinc/71/33/55/359713355.db2.gz FLSIWEXORBYYTE-ZDUSSCGKSA-N 1 2 249.314 0.761 20 30 BCEDLO C[C@@]1(C#N)CCC[N@@H+](CCN2C(=O)CCC2=O)C1 ZINC000612161530 359713358 /nfs/dbraw/zinc/71/33/58/359713358.db2.gz FLSIWEXORBYYTE-ZDUSSCGKSA-N 1 2 249.314 0.761 20 30 BCEDLO C[C@H](C(=O)NC(N)=O)[N@@H+]1CCC[C@](C)(C#N)C1 ZINC000612165769 359720079 /nfs/dbraw/zinc/72/00/79/359720079.db2.gz NZHLEIIGPDIDEC-LDYMZIIASA-N 1 2 238.291 0.195 20 30 BCEDLO C[C@H](C(=O)NC(N)=O)[N@H+]1CCC[C@](C)(C#N)C1 ZINC000612165769 359720085 /nfs/dbraw/zinc/72/00/85/359720085.db2.gz NZHLEIIGPDIDEC-LDYMZIIASA-N 1 2 238.291 0.195 20 30 BCEDLO C=C(CC)C[NH+]1CCN(S(=O)(=O)NC)CC1 ZINC000451008057 202331329 /nfs/dbraw/zinc/33/13/29/202331329.db2.gz FINDROOLNSZKIK-UHFFFAOYSA-N 1 2 247.364 0.034 20 30 BCEDLO C=CCN1CC[C@H]([N@H+](C(C)C)C2COC2)C1=O ZINC000451122364 202356405 /nfs/dbraw/zinc/35/64/05/202356405.db2.gz YAPWUUOMVAKSQJ-LBPRGKRZSA-N 1 2 238.331 0.883 20 30 BCEDLO C=CCN1CC[C@H]([N@@H+](C(C)C)C2COC2)C1=O ZINC000451122364 202356409 /nfs/dbraw/zinc/35/64/09/202356409.db2.gz YAPWUUOMVAKSQJ-LBPRGKRZSA-N 1 2 238.331 0.883 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@@H+]1CC[C@@H](F)C1 ZINC000451179744 202370502 /nfs/dbraw/zinc/37/05/02/202370502.db2.gz BDIYGHOOXSMSKP-DTWKUNHWSA-N 1 2 200.257 0.721 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@H+]1CC[C@@H](F)C1 ZINC000451179744 202370506 /nfs/dbraw/zinc/37/05/06/202370506.db2.gz BDIYGHOOXSMSKP-DTWKUNHWSA-N 1 2 200.257 0.721 20 30 BCEDLO COCCCCC(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000578578818 366602076 /nfs/dbraw/zinc/60/20/76/366602076.db2.gz OXNNLSGHVYXLAB-LBPRGKRZSA-N 1 2 241.335 0.763 20 30 BCEDLO N#CCC[NH2+]Cc1cccc(S(N)(=O)=O)c1 ZINC000578860055 366659018 /nfs/dbraw/zinc/65/90/18/366659018.db2.gz LTSUHEPYYJNRKT-UHFFFAOYSA-N 1 2 239.300 0.337 20 30 BCEDLO C=C[C@H](O)C(=O)N[C@H]1CCN(c2cccc[nH+]2)C1 ZINC000612905195 360167892 /nfs/dbraw/zinc/16/78/92/360167892.db2.gz PAICFOMVBPYZHE-QWRGUYRKSA-N 1 2 247.298 0.323 20 30 BCEDLO CN(C)c1cc[nH+]c(NC(=O)CC#N)c1 ZINC000614032411 363709711 /nfs/dbraw/zinc/70/97/11/363709711.db2.gz WZKBOFORKKHESR-UHFFFAOYSA-N 1 2 204.233 1.000 20 30 BCEDLO C=C[C@](C)(O)C(=O)N1CC[C@H](c2[nH+]ccn2C)C1 ZINC000613005957 360269195 /nfs/dbraw/zinc/26/91/95/360269195.db2.gz PTUMBVUIZBLGPO-GWCFXTLKSA-N 1 2 249.314 0.673 20 30 BCEDLO C=CCNC(=O)[C@H]1CCn2c[nH+]cc2C1 ZINC000096785930 360355480 /nfs/dbraw/zinc/35/54/80/360355480.db2.gz USHVYCBBWOODFU-VIFPVBQESA-N 1 2 205.261 0.748 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1CCC[C@](C)(O)C1 ZINC000300769928 360469882 /nfs/dbraw/zinc/46/98/82/360469882.db2.gz ASQDEIKQCKGLRQ-ONGXEEELSA-N 1 2 213.277 0.561 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1CCC[C@](C)(O)C1 ZINC000300769928 360469888 /nfs/dbraw/zinc/46/98/88/360469888.db2.gz ASQDEIKQCKGLRQ-ONGXEEELSA-N 1 2 213.277 0.561 20 30 BCEDLO C=CCCn1cc(C[N@H+]2C[C@H]3C[C@@]3(O)C2)nn1 ZINC000640484398 361275154 /nfs/dbraw/zinc/27/51/54/361275154.db2.gz DGJQWAMUVKXOAZ-ZYHUDNBSSA-N 1 2 234.303 0.421 20 30 BCEDLO C=CCCn1cc(C[N@@H+]2C[C@H]3C[C@@]3(O)C2)nn1 ZINC000640484398 361275160 /nfs/dbraw/zinc/27/51/60/361275160.db2.gz DGJQWAMUVKXOAZ-ZYHUDNBSSA-N 1 2 234.303 0.421 20 30 BCEDLO C=CC[N@H+](CCC#N)CCN1CCNC1=O ZINC000428865383 201046066 /nfs/dbraw/zinc/04/60/66/201046066.db2.gz GISOGUWKCKRLLU-UHFFFAOYSA-N 1 2 222.292 0.413 20 30 BCEDLO C=CC[N@@H+](CCC#N)CCN1CCNC1=O ZINC000428865383 201046069 /nfs/dbraw/zinc/04/60/69/201046069.db2.gz GISOGUWKCKRLLU-UHFFFAOYSA-N 1 2 222.292 0.413 20 30 BCEDLO C=CC[NH+]1CCC(CS(C)(=O)=O)CC1 ZINC000429240314 201082549 /nfs/dbraw/zinc/08/25/49/201082549.db2.gz SWUVDXMAXNUWKQ-UHFFFAOYSA-N 1 2 217.334 0.929 20 30 BCEDLO C[C@H](C(=O)NC(N)=O)[N@H+](C)CC(C)(C)C#N ZINC000433290608 201175358 /nfs/dbraw/zinc/17/53/58/201175358.db2.gz TWEOFEPREJLMDO-SSDOTTSWSA-N 1 2 226.280 0.051 20 30 BCEDLO C[C@H](C(=O)NC(N)=O)[N@@H+](C)CC(C)(C)C#N ZINC000433290608 201175360 /nfs/dbraw/zinc/17/53/60/201175360.db2.gz TWEOFEPREJLMDO-SSDOTTSWSA-N 1 2 226.280 0.051 20 30 BCEDLO CCOCCNC(=O)C[N@H+](C)CC(C)(C)C#N ZINC000433292497 201176048 /nfs/dbraw/zinc/17/60/48/201176048.db2.gz ZYNJLRAFBJJTAC-UHFFFAOYSA-N 1 2 241.335 0.621 20 30 BCEDLO CCOCCNC(=O)C[N@@H+](C)CC(C)(C)C#N ZINC000433292497 201176050 /nfs/dbraw/zinc/17/60/50/201176050.db2.gz ZYNJLRAFBJJTAC-UHFFFAOYSA-N 1 2 241.335 0.621 20 30 BCEDLO C[C@H](C[NH+]1CCOCC1)N(C)CC1(C#N)CC1 ZINC000434708584 201236085 /nfs/dbraw/zinc/23/60/85/201236085.db2.gz CSKUZTCITYEDBL-GFCCVEGCSA-N 1 2 237.347 0.943 20 30 BCEDLO COCC[N@H+](CCC#N)C[C@H](O)CSC ZINC000614559115 363861103 /nfs/dbraw/zinc/86/11/03/363861103.db2.gz CDMHMRORLSMGKL-JTQLQIEISA-N 1 2 232.349 0.572 20 30 BCEDLO COCC[N@@H+](CCC#N)C[C@H](O)CSC ZINC000614559115 363861107 /nfs/dbraw/zinc/86/11/07/363861107.db2.gz CDMHMRORLSMGKL-JTQLQIEISA-N 1 2 232.349 0.572 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CC[C@H](n2cncn2)C1 ZINC000619721650 363938404 /nfs/dbraw/zinc/93/84/04/363938404.db2.gz CPODCNYAZOGQLN-VHSXEESVSA-N 1 2 236.275 0.253 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CC[C@H](n2cncn2)C1 ZINC000619721650 363938411 /nfs/dbraw/zinc/93/84/11/363938411.db2.gz CPODCNYAZOGQLN-VHSXEESVSA-N 1 2 236.275 0.253 20 30 BCEDLO C[C@H]1C[N@H+](CCN2CC[C@@](F)(C#N)C2)CCO1 ZINC000619721919 363938878 /nfs/dbraw/zinc/93/88/78/363938878.db2.gz BCHZYUZGUPWEME-NWDGAFQWSA-N 1 2 241.310 0.645 20 30 BCEDLO C[C@H]1C[N@@H+](CCN2CC[C@@](F)(C#N)C2)CCO1 ZINC000619721919 363938883 /nfs/dbraw/zinc/93/88/83/363938883.db2.gz BCHZYUZGUPWEME-NWDGAFQWSA-N 1 2 241.310 0.645 20 30 BCEDLO C=C[C@@H](C(=O)OC)[NH+]1CCC(O)(COC)CC1 ZINC000619719875 363922281 /nfs/dbraw/zinc/92/22/81/363922281.db2.gz JVBXGGVVFKBPTE-JTQLQIEISA-N 1 2 243.303 0.187 20 30 BCEDLO C=C[C@](C)(O)C(=O)N[C@H]1CCc2c[nH+]cn2C1 ZINC000614700708 363929999 /nfs/dbraw/zinc/92/99/99/363929999.db2.gz JYTWGDMXYHWQGB-CABZTGNLSA-N 1 2 235.287 0.251 20 30 BCEDLO N#Cc1cc(C[N@H+]2C[C@H](F)C[C@H]2CO)ccn1 ZINC000614925526 364166119 /nfs/dbraw/zinc/16/61/19/364166119.db2.gz PWFXEJKBLFPRTM-PWSUYJOCSA-N 1 2 235.262 0.858 20 30 BCEDLO N#Cc1cc(C[N@@H+]2C[C@H](F)C[C@H]2CO)ccn1 ZINC000614925526 364166123 /nfs/dbraw/zinc/16/61/23/364166123.db2.gz PWFXEJKBLFPRTM-PWSUYJOCSA-N 1 2 235.262 0.858 20 30 BCEDLO CC#CC[NH2+]Cc1cn([C@@H](C)C(=O)C2CC2)nn1 ZINC000630605070 364322846 /nfs/dbraw/zinc/32/28/46/364322846.db2.gz WFIAXVDLEADUAR-JTQLQIEISA-N 1 2 246.314 0.931 20 30 BCEDLO N#CC1(C[NH+]2CCC(c3n[nH]c(=O)[nH]3)CC2)CC1 ZINC000329680643 541349816 /nfs/dbraw/zinc/34/98/16/541349816.db2.gz XYKYOZQTYVLCRM-UHFFFAOYSA-N 1 2 247.302 0.993 20 30 BCEDLO CC[C@](C)(C#N)C(=O)NCc1c[nH+]c[nH]1 ZINC000136267685 364468564 /nfs/dbraw/zinc/46/85/64/364468564.db2.gz HNZLFYPTIMZAQS-SNVBAGLBSA-N 1 2 206.249 0.966 20 30 BCEDLO CC[C@](C)(C#N)C(=O)NCc1c[nH]c[nH+]1 ZINC000136267685 364468567 /nfs/dbraw/zinc/46/85/67/364468567.db2.gz HNZLFYPTIMZAQS-SNVBAGLBSA-N 1 2 206.249 0.966 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@@H+]1CCC(=O)[C@H](C)C1 ZINC000253237298 364685407 /nfs/dbraw/zinc/68/54/07/364685407.db2.gz FLQWLQSJPGRCMK-NXEZZACHSA-N 1 2 224.304 0.588 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@H+]1CCC(=O)[C@H](C)C1 ZINC000253237298 364685409 /nfs/dbraw/zinc/68/54/09/364685409.db2.gz FLQWLQSJPGRCMK-NXEZZACHSA-N 1 2 224.304 0.588 20 30 BCEDLO CC1(C)C[NH+](CC(=O)N2CCOC[C@H]2C#N)C1 ZINC000553493191 325694112 /nfs/dbraw/zinc/69/41/12/325694112.db2.gz VONILYJCOUQHJJ-SNVBAGLBSA-N 1 2 237.303 0.079 20 30 BCEDLO N#Cc1ccccc1C[NH2+][C@@]1(C(N)=O)CCOC1 ZINC000579727278 366993838 /nfs/dbraw/zinc/99/38/38/366993838.db2.gz DLTCJKYXKUUJFV-ZDUSSCGKSA-N 1 2 245.282 0.292 20 30 BCEDLO COC[C@@H]([NH2+]CC(=O)NCC#N)c1ccco1 ZINC000184545506 367082654 /nfs/dbraw/zinc/08/26/54/367082654.db2.gz DBBGTDZQKQTAHA-SECBINFHSA-N 1 2 237.259 0.196 20 30 BCEDLO C#CC[C@@H](C)NC(=O)[C@H]1CC(F)(F)C[NH2+]1 ZINC000368491607 367109365 /nfs/dbraw/zinc/10/93/65/367109365.db2.gz WGWWGHQGSDHFGH-HTQZYQBOSA-N 1 2 216.231 0.512 20 30 BCEDLO C[C@H](CC#N)[NH2+]CC(=O)NCc1ccco1 ZINC000068612127 370820456 /nfs/dbraw/zinc/82/04/56/370820456.db2.gz DAHGJNFWKJRPEW-SECBINFHSA-N 1 2 221.260 0.788 20 30 BCEDLO N#CCCN(CC[NH+]1CCOCC1)CC(F)F ZINC000081158399 370855715 /nfs/dbraw/zinc/85/57/15/370855715.db2.gz JCAXMZFLYKVUON-UHFFFAOYSA-N 1 2 247.289 0.799 20 30 BCEDLO CC[N@H+](CC(=O)N(C)C)Cc1ccnc(C#N)c1 ZINC000068766160 370844171 /nfs/dbraw/zinc/84/41/71/370844171.db2.gz HEPNYHIELFRKAQ-UHFFFAOYSA-N 1 2 246.314 0.863 20 30 BCEDLO CC[N@@H+](CC(=O)N(C)C)Cc1ccnc(C#N)c1 ZINC000068766160 370844174 /nfs/dbraw/zinc/84/41/74/370844174.db2.gz HEPNYHIELFRKAQ-UHFFFAOYSA-N 1 2 246.314 0.863 20 30 BCEDLO Cn1cc(C[NH2+]C[C@@H](C#N)CCC#N)cn1 ZINC000381585123 367433013 /nfs/dbraw/zinc/43/30/13/367433013.db2.gz HDXGRSRVSAKCJQ-SNVBAGLBSA-N 1 2 217.276 0.953 20 30 BCEDLO C#CC[NH+](C)CCC[NH2+][C@@H]1CC[N@@H+](C)C[C@H]1C ZINC000382830855 367562212 /nfs/dbraw/zinc/56/22/12/367562212.db2.gz IFWXYHDOXYHBTQ-ZIAGYGMSSA-N 1 2 237.391 0.871 20 30 BCEDLO CC1(C#N)CC[NH+]([C@H]2CC(=O)NC2=O)CC1 ZINC000581496368 367524724 /nfs/dbraw/zinc/52/47/24/367524724.db2.gz AYIFKVIHDCEMCI-QMMMGPOBSA-N 1 2 221.260 0.027 20 30 BCEDLO C[C@H](CCC#N)[NH+]1CCN(C[C@H](C)O)CC1 ZINC000581610421 367633598 /nfs/dbraw/zinc/63/35/98/367633598.db2.gz NDJZNKBQEICBOK-NEPJUHHUSA-N 1 2 225.336 0.677 20 30 BCEDLO C=CCOCC(=O)NC(C)(C)c1[nH]cc[nH+]1 ZINC000581829788 367835465 /nfs/dbraw/zinc/83/54/65/367835465.db2.gz KWKLEUHERIPTDN-UHFFFAOYSA-N 1 2 223.276 0.964 20 30 BCEDLO C[C@H](C[NH+]1CCOCC1)N1CC[C@](F)(C#N)C1 ZINC000615644678 368186170 /nfs/dbraw/zinc/18/61/70/368186170.db2.gz JRHUIIVFTRKKRM-NEPJUHHUSA-N 1 2 241.310 0.645 20 30 BCEDLO C[C@@H](C[NH+]1CCOCC1)N1CC[C@@](F)(C#N)C1 ZINC000615644684 368186991 /nfs/dbraw/zinc/18/69/91/368186991.db2.gz JRHUIIVFTRKKRM-NWDGAFQWSA-N 1 2 241.310 0.645 20 30 BCEDLO C=C[C@](C)(O)C(=O)NCc1[nH+]ccn1CC ZINC000615711183 368219292 /nfs/dbraw/zinc/21/92/92/368219292.db2.gz UIZPVLBZHBYADS-NSHDSACASA-N 1 2 223.276 0.456 20 30 BCEDLO C=CCN(CC=C)C(=O)C[N@H+]1CCOC[C@H]1C ZINC000046774157 368450535 /nfs/dbraw/zinc/45/05/35/368450535.db2.gz ZWFSJHIVYUMYSA-GFCCVEGCSA-N 1 2 238.331 0.908 20 30 BCEDLO C=CCN(CC=C)C(=O)C[N@@H+]1CCOC[C@H]1C ZINC000046774157 368450539 /nfs/dbraw/zinc/45/05/39/368450539.db2.gz ZWFSJHIVYUMYSA-GFCCVEGCSA-N 1 2 238.331 0.908 20 30 BCEDLO CCn1cc[nH+]c1CN1CCN(CC#N)CC1 ZINC000105818907 368462083 /nfs/dbraw/zinc/46/20/83/368462083.db2.gz PGDUJWSOVHIQPB-UHFFFAOYSA-N 1 2 233.319 0.544 20 30 BCEDLO C=CCn1nnnc1SCc1[nH+]ccn1C ZINC000064655587 368611315 /nfs/dbraw/zinc/61/13/15/368611315.db2.gz FKTKGRVAUJVHTI-UHFFFAOYSA-N 1 2 236.304 0.885 20 30 BCEDLO C=C[C@H](O)C(=O)NC(C)(C)c1[nH]cc[nH+]1 ZINC000615955705 368772979 /nfs/dbraw/zinc/77/29/79/368772979.db2.gz ZMRISZKIWNMIEA-ZETCQYMHSA-N 1 2 209.249 0.308 20 30 BCEDLO N#C[C@H]1CCC[C@@H]1[NH2+]CC(=O)Nc1ccncc1 ZINC000459456728 203283033 /nfs/dbraw/zinc/28/30/33/203283033.db2.gz CHQXHAYCSCGILN-PWSUYJOCSA-N 1 2 244.298 0.724 20 30 BCEDLO COC[C@@H](O)C[N@@H+]1Cc2cccc(C#N)c2C1 ZINC000405068110 369443137 /nfs/dbraw/zinc/44/31/37/369443137.db2.gz ZHHIYAHJWQKSIR-LBPRGKRZSA-N 1 2 232.283 0.881 20 30 BCEDLO COC[C@@H](O)C[N@H+]1Cc2cccc(C#N)c2C1 ZINC000405068110 369443143 /nfs/dbraw/zinc/44/31/43/369443143.db2.gz ZHHIYAHJWQKSIR-LBPRGKRZSA-N 1 2 232.283 0.881 20 30 BCEDLO N#CC1(CNC(=O)[C@@H]2CCc3[nH+]ccn3C2)CC1 ZINC000619545989 369471959 /nfs/dbraw/zinc/47/19/59/369471959.db2.gz OPFJWJMYFHYRPZ-SNVBAGLBSA-N 1 2 244.298 0.865 20 30 BCEDLO N#CC1(CNC(=O)[C@H]2CCc3[nH+]ccn3C2)CC1 ZINC000619545988 369472404 /nfs/dbraw/zinc/47/24/04/369472404.db2.gz OPFJWJMYFHYRPZ-JTQLQIEISA-N 1 2 244.298 0.865 20 30 BCEDLO COCC[N@H+](CCC#N)CCN1CCCC1=O ZINC000072689319 369486382 /nfs/dbraw/zinc/48/63/82/369486382.db2.gz PDTRTKMRJPOAEI-UHFFFAOYSA-N 1 2 239.319 0.471 20 30 BCEDLO COCC[N@@H+](CCC#N)CCN1CCCC1=O ZINC000072689319 369486387 /nfs/dbraw/zinc/48/63/87/369486387.db2.gz PDTRTKMRJPOAEI-UHFFFAOYSA-N 1 2 239.319 0.471 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1CC[C@H](C(=O)OC)C1 ZINC000619716572 369546448 /nfs/dbraw/zinc/54/64/48/369546448.db2.gz VISVQEWKRYZNBL-IUCAKERBSA-N 1 2 227.260 0.209 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1CC[C@H](C(=O)OC)C1 ZINC000619716572 369546454 /nfs/dbraw/zinc/54/64/54/369546454.db2.gz VISVQEWKRYZNBL-IUCAKERBSA-N 1 2 227.260 0.209 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+](C)C[C@@H](O)C1CC1 ZINC000619718540 369548632 /nfs/dbraw/zinc/54/86/32/369548632.db2.gz ONGODFIMAIXIHI-NXEZZACHSA-N 1 2 213.277 0.417 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+](C)C[C@@H](O)C1CC1 ZINC000619718540 369548634 /nfs/dbraw/zinc/54/86/34/369548634.db2.gz ONGODFIMAIXIHI-NXEZZACHSA-N 1 2 213.277 0.417 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+](C)C[C@H]1CCC[C@H]1O ZINC000619719897 369550433 /nfs/dbraw/zinc/55/04/33/369550433.db2.gz LMUDJKNNNHUQKH-GMTAPVOTSA-N 1 2 227.304 0.807 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+](C)C[C@H]1CCC[C@H]1O ZINC000619719897 369550436 /nfs/dbraw/zinc/55/04/36/369550436.db2.gz LMUDJKNNNHUQKH-GMTAPVOTSA-N 1 2 227.304 0.807 20 30 BCEDLO CC(C)(CNc1ncncc1C#N)n1cc[nH+]c1 ZINC000601198639 369604255 /nfs/dbraw/zinc/60/42/55/369604255.db2.gz ZYTQLVXUEVKFGC-UHFFFAOYSA-N 1 2 242.286 0.814 20 30 BCEDLO N#Cc1cccc(C[N@H+]2C[C@H](F)C[C@H]2CO)n1 ZINC000602627540 369830231 /nfs/dbraw/zinc/83/02/31/369830231.db2.gz GGRWSWAHCQEWHI-SKDRFNHKSA-N 1 2 235.262 0.858 20 30 BCEDLO N#Cc1cccc(C[N@@H+]2C[C@H](F)C[C@H]2CO)n1 ZINC000602627540 369830234 /nfs/dbraw/zinc/83/02/34/369830234.db2.gz GGRWSWAHCQEWHI-SKDRFNHKSA-N 1 2 235.262 0.858 20 30 BCEDLO CCNC(=O)C[N@H+](CC)Cc1cccc(C#N)n1 ZINC000602430536 369788150 /nfs/dbraw/zinc/78/81/50/369788150.db2.gz BHZVERAUVAMYOV-UHFFFAOYSA-N 1 2 246.314 0.911 20 30 BCEDLO CCNC(=O)C[N@@H+](CC)Cc1cccc(C#N)n1 ZINC000602430536 369788158 /nfs/dbraw/zinc/78/81/58/369788158.db2.gz BHZVERAUVAMYOV-UHFFFAOYSA-N 1 2 246.314 0.911 20 30 BCEDLO CCNC(=O)C[N@H+](C)Cc1cccc(C#N)n1 ZINC000602450556 369789814 /nfs/dbraw/zinc/78/98/14/369789814.db2.gz AQOTYFJAMFFNJC-UHFFFAOYSA-N 1 2 232.287 0.521 20 30 BCEDLO CCNC(=O)C[N@@H+](C)Cc1cccc(C#N)n1 ZINC000602450556 369789817 /nfs/dbraw/zinc/78/98/17/369789817.db2.gz AQOTYFJAMFFNJC-UHFFFAOYSA-N 1 2 232.287 0.521 20 30 BCEDLO CN1CC[N@H+](Cc2cccc(C#N)n2)CCC1=O ZINC000602718225 369846007 /nfs/dbraw/zinc/84/60/07/369846007.db2.gz RNJJZCATYSUEFX-UHFFFAOYSA-N 1 2 244.298 0.617 20 30 BCEDLO CN1CC[N@@H+](Cc2cccc(C#N)n2)CCC1=O ZINC000602718225 369846008 /nfs/dbraw/zinc/84/60/08/369846008.db2.gz RNJJZCATYSUEFX-UHFFFAOYSA-N 1 2 244.298 0.617 20 30 BCEDLO C[C@@]1(CO)C[C@H](O)C[N@@H+]1Cc1ccncc1C#N ZINC000602899718 369861107 /nfs/dbraw/zinc/86/11/07/369861107.db2.gz RFQGSRDSUFPBBA-STQMWFEESA-N 1 2 247.298 0.271 20 30 BCEDLO C[C@@]1(CO)C[C@H](O)C[N@H+]1Cc1ccncc1C#N ZINC000602899718 369861109 /nfs/dbraw/zinc/86/11/09/369861109.db2.gz RFQGSRDSUFPBBA-STQMWFEESA-N 1 2 247.298 0.271 20 30 BCEDLO C=C[C@](C)(O)C(=O)N[C@@H](C)c1[nH+]ccn1C ZINC000620610442 369956629 /nfs/dbraw/zinc/95/66/29/369956629.db2.gz WNRPFECYBQVSRM-KWQFWETISA-N 1 2 223.276 0.534 20 30 BCEDLO C=C[C@H](CO)NC(=O)[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000620591343 369944100 /nfs/dbraw/zinc/94/41/00/369944100.db2.gz ZLMKGSADEFPBDS-RKDXNWHRSA-N 1 2 235.287 0.178 20 30 BCEDLO C=C[C@H](CO)NC(=O)[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000620591343 369944103 /nfs/dbraw/zinc/94/41/03/369944103.db2.gz ZLMKGSADEFPBDS-RKDXNWHRSA-N 1 2 235.287 0.178 20 30 BCEDLO C=C[C@H](CO)NC(=O)C[C@H](C)n1cc[nH+]c1 ZINC000620592765 369945403 /nfs/dbraw/zinc/94/54/03/369945403.db2.gz XDTXXSYHSGGUKT-VHSXEESVSA-N 1 2 223.276 0.497 20 30 BCEDLO C=C[C@H](CO)NC(=O)C[C@@H](C)n1cc[nH+]c1 ZINC000620592764 369945543 /nfs/dbraw/zinc/94/55/43/369945543.db2.gz XDTXXSYHSGGUKT-NXEZZACHSA-N 1 2 223.276 0.497 20 30 BCEDLO C[N@H+](CCN1CCCC1=O)C[C@@H](C#N)CCC#N ZINC000112731984 370349400 /nfs/dbraw/zinc/34/94/00/370349400.db2.gz QDNJBYWXUUMKBM-GFCCVEGCSA-N 1 2 248.330 0.984 20 30 BCEDLO C[N@@H+](CCN1CCCC1=O)C[C@@H](C#N)CCC#N ZINC000112731984 370349403 /nfs/dbraw/zinc/34/94/03/370349403.db2.gz QDNJBYWXUUMKBM-GFCCVEGCSA-N 1 2 248.330 0.984 20 30 BCEDLO COC1C[NH+](Cc2cc(C#N)n(C)c2)C1 ZINC000334740595 371518930 /nfs/dbraw/zinc/51/89/30/371518930.db2.gz OABZGMWLORGOJU-UHFFFAOYSA-N 1 2 205.261 0.727 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CCC[C@@H](C(=O)NC)C1 ZINC000304219815 371767931 /nfs/dbraw/zinc/76/79/31/371767931.db2.gz LNHSDCCNIMJORX-NXEZZACHSA-N 1 2 240.303 0.172 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CCC[C@@H](C(=O)NC)C1 ZINC000304219815 371767939 /nfs/dbraw/zinc/76/79/39/371767939.db2.gz LNHSDCCNIMJORX-NXEZZACHSA-N 1 2 240.303 0.172 20 30 BCEDLO C=CCNC(=O)C[N@H+]1C[C@H](C)O[C@H](C)[C@@H]1C ZINC000446084246 206087007 /nfs/dbraw/zinc/08/70/07/206087007.db2.gz TTZWBBDRCGYQBP-GARJFASQSA-N 1 2 226.320 0.786 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1C[C@H](C)O[C@H](C)[C@@H]1C ZINC000446084246 206087013 /nfs/dbraw/zinc/08/70/13/206087013.db2.gz TTZWBBDRCGYQBP-GARJFASQSA-N 1 2 226.320 0.786 20 30 BCEDLO N#CCC[NH+]1CCC(N2CCCNC2=O)CC1 ZINC000135421605 384051379 /nfs/dbraw/zinc/05/13/79/384051379.db2.gz ZEZXVULHUDJLOX-UHFFFAOYSA-N 1 2 236.319 0.780 20 30 BCEDLO C[C@H]1COCC[N@@H+]1CCNC(=O)C(C)(C)C#N ZINC000408082083 134389328 /nfs/dbraw/zinc/38/93/28/134389328.db2.gz OZSHBMKYIZJPET-JTQLQIEISA-N 1 2 239.319 0.373 20 30 BCEDLO C[C@H]1COCC[N@H+]1CCNC(=O)C(C)(C)C#N ZINC000408082083 134389330 /nfs/dbraw/zinc/38/93/30/134389330.db2.gz OZSHBMKYIZJPET-JTQLQIEISA-N 1 2 239.319 0.373 20 30 BCEDLO C#CCCCCNC(=O)[C@H]1COCC[N@H+]1CC ZINC000373217037 533032184 /nfs/dbraw/zinc/03/21/84/533032184.db2.gz PNIQGWDQKRDIHU-GFCCVEGCSA-N 1 2 238.331 0.627 20 30 BCEDLO C#CCCCCNC(=O)[C@H]1COCC[N@@H+]1CC ZINC000373217037 533032188 /nfs/dbraw/zinc/03/21/88/533032188.db2.gz PNIQGWDQKRDIHU-GFCCVEGCSA-N 1 2 238.331 0.627 20 30 BCEDLO C=C(Cl)C[N@H+]1CC[C@@H](NS(C)(=O)=O)C1 ZINC000116994671 384133354 /nfs/dbraw/zinc/13/33/54/384133354.db2.gz ZDUPYDUJLBAWHC-MRVPVSSYSA-N 1 2 238.740 0.362 20 30 BCEDLO C=C(Cl)C[N@@H+]1CC[C@@H](NS(C)(=O)=O)C1 ZINC000116994671 384133355 /nfs/dbraw/zinc/13/33/55/384133355.db2.gz ZDUPYDUJLBAWHC-MRVPVSSYSA-N 1 2 238.740 0.362 20 30 BCEDLO C#CCC[N@H+]1CCC[C@@H]1c1nc(C(N)=O)no1 ZINC000375267273 533050361 /nfs/dbraw/zinc/05/03/61/533050361.db2.gz UKTCPGGKKGOJCC-MRVPVSSYSA-N 1 2 234.259 0.329 20 30 BCEDLO C#CCC[N@@H+]1CCC[C@@H]1c1nc(C(N)=O)no1 ZINC000375267273 533050364 /nfs/dbraw/zinc/05/03/64/533050364.db2.gz UKTCPGGKKGOJCC-MRVPVSSYSA-N 1 2 234.259 0.329 20 30 BCEDLO N#C[C@@H]1CN(CCCn2cc[nH+]c2)CCO1 ZINC000093932730 384282675 /nfs/dbraw/zinc/28/26/75/384282675.db2.gz MCZCCRLITXTHBX-LLVKDONJSA-N 1 2 220.276 0.498 20 30 BCEDLO C#CCC[NH+]1CCN(C(=O)c2ccon2)CC1 ZINC000299434640 533052387 /nfs/dbraw/zinc/05/23/87/533052387.db2.gz ROCFICFAQMGDCM-UHFFFAOYSA-N 1 2 233.271 0.456 20 30 BCEDLO C#CC[N@@H+](CC#CC)C[C@@H](C)CS(C)(=O)=O ZINC000490821291 384415529 /nfs/dbraw/zinc/41/55/29/384415529.db2.gz UHUSJOQJGLNRFJ-GFCCVEGCSA-N 1 2 241.356 0.626 20 30 BCEDLO C#CC[N@H+](CC#CC)C[C@@H](C)CS(C)(=O)=O ZINC000490821291 384415534 /nfs/dbraw/zinc/41/55/34/384415534.db2.gz UHUSJOQJGLNRFJ-GFCCVEGCSA-N 1 2 241.356 0.626 20 30 BCEDLO N#CCCCC[NH+]1CCS(=O)CC1 ZINC000049691766 384556677 /nfs/dbraw/zinc/55/66/77/384556677.db2.gz MIVOANRFIRODBU-UHFFFAOYSA-N 1 2 200.307 0.745 20 30 BCEDLO N#CCC[N@@H+](CCCF)CCN1CCOCC1 ZINC000151325233 384565469 /nfs/dbraw/zinc/56/54/69/384565469.db2.gz BXTSZROHYGKHGC-UHFFFAOYSA-N 1 2 243.326 0.894 20 30 BCEDLO N#CCC[N@H+](CCCF)CCN1CCOCC1 ZINC000151325233 384565473 /nfs/dbraw/zinc/56/54/73/384565473.db2.gz BXTSZROHYGKHGC-UHFFFAOYSA-N 1 2 243.326 0.894 20 30 BCEDLO N#CCCN(CCCF)CC[NH+]1CCOCC1 ZINC000151325233 384565477 /nfs/dbraw/zinc/56/54/77/384565477.db2.gz BXTSZROHYGKHGC-UHFFFAOYSA-N 1 2 243.326 0.894 20 30 BCEDLO C#C[C@H](CC)NC(=O)N[C@@H](C)Cn1cc[nH+]c1 ZINC000491765597 384591522 /nfs/dbraw/zinc/59/15/22/384591522.db2.gz CNFPGBZXINUSHX-WDEREUQCSA-N 1 2 234.303 0.983 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)NCCn1cc[nH+]c1 ZINC000491404953 384725578 /nfs/dbraw/zinc/72/55/78/384725578.db2.gz FSEGOQZGDQLWSK-SNVBAGLBSA-N 1 2 220.276 0.546 20 30 BCEDLO CC#CCN(C)C(=O)[C@H]1CCc2[nH+]ccn2C1 ZINC000647541698 384697736 /nfs/dbraw/zinc/69/77/36/384697736.db2.gz YVDOIGLPRKVSLG-NSHDSACASA-N 1 2 231.299 0.927 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@@H+]1CCO[C@@H](C2CC2)C1 ZINC000363783290 384836027 /nfs/dbraw/zinc/83/60/27/384836027.db2.gz UAHAQUIBVYBGLF-ZYHUDNBSSA-N 1 2 236.315 0.235 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@H+]1CCO[C@@H](C2CC2)C1 ZINC000363783290 384836031 /nfs/dbraw/zinc/83/60/31/384836031.db2.gz UAHAQUIBVYBGLF-ZYHUDNBSSA-N 1 2 236.315 0.235 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@@H+]1CCO[C@H](C2CC2)C1 ZINC000363783289 384836124 /nfs/dbraw/zinc/83/61/24/384836124.db2.gz UAHAQUIBVYBGLF-PWSUYJOCSA-N 1 2 236.315 0.235 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@H+]1CCO[C@H](C2CC2)C1 ZINC000363783289 384836127 /nfs/dbraw/zinc/83/61/27/384836127.db2.gz UAHAQUIBVYBGLF-PWSUYJOCSA-N 1 2 236.315 0.235 20 30 BCEDLO C=C[C@@](C)(O)CC(=O)NCc1c[nH+]c[nH]1 ZINC000354369627 384873430 /nfs/dbraw/zinc/87/34/30/384873430.db2.gz URENLCWGKSVGIG-SNVBAGLBSA-N 1 2 209.249 0.353 20 30 BCEDLO C=C[C@@](C)(O)CC(=O)NCc1c[nH]c[nH+]1 ZINC000354369627 384873438 /nfs/dbraw/zinc/87/34/38/384873438.db2.gz URENLCWGKSVGIG-SNVBAGLBSA-N 1 2 209.249 0.353 20 30 BCEDLO C#CC[NH+](CC#C)[C@@H]1CCCN(C)C1=O ZINC000491430595 384838546 /nfs/dbraw/zinc/83/85/46/384838546.db2.gz YQKCMOQOOAXJNX-LLVKDONJSA-N 1 2 204.273 0.176 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)N[C@@H](C)Cn1cc[nH+]c1 ZINC000491439386 384854471 /nfs/dbraw/zinc/85/44/71/384854471.db2.gz JKPZACDMJBNMFC-QWRGUYRKSA-N 1 2 234.303 0.935 20 30 BCEDLO COc1cc[nH+]c(CN2CCO[C@H](C#N)C2)c1 ZINC000106861012 384937167 /nfs/dbraw/zinc/93/71/67/384937167.db2.gz NGQROXWJHKQKHS-GFCCVEGCSA-N 1 2 233.271 0.815 20 30 BCEDLO C=C[C@H](O)C(=O)N(C)CCCn1cc[nH+]c1 ZINC000646910275 385054882 /nfs/dbraw/zinc/05/48/82/385054882.db2.gz OEMVKBXQFAPPPL-JTQLQIEISA-N 1 2 223.276 0.279 20 30 BCEDLO C[C@H](C#N)C[N@H+](C)CC1CCS(=O)(=O)CC1 ZINC000407948327 385081336 /nfs/dbraw/zinc/08/13/36/385081336.db2.gz BNJYQVUYLVSUFL-SNVBAGLBSA-N 1 2 244.360 0.903 20 30 BCEDLO C[C@H](C#N)C[N@@H+](C)CC1CCS(=O)(=O)CC1 ZINC000407948327 385081339 /nfs/dbraw/zinc/08/13/39/385081339.db2.gz BNJYQVUYLVSUFL-SNVBAGLBSA-N 1 2 244.360 0.903 20 30 BCEDLO CC#CC[N@H+](C)[C@H](C)[C@H](C)S(C)(=O)=O ZINC000246599695 385194069 /nfs/dbraw/zinc/19/40/69/385194069.db2.gz GEKYRYIFVKKXRN-ZJUUUORDSA-N 1 2 217.334 0.763 20 30 BCEDLO CC#CC[N@@H+](C)[C@H](C)[C@H](C)S(C)(=O)=O ZINC000246599695 385194078 /nfs/dbraw/zinc/19/40/78/385194078.db2.gz GEKYRYIFVKKXRN-ZJUUUORDSA-N 1 2 217.334 0.763 20 30 BCEDLO N#Cc1cc(F)ccc1C[NH+]1C[C@@H](O)[C@H](O)C1 ZINC000236529956 385147880 /nfs/dbraw/zinc/14/78/80/385147880.db2.gz ALVMKJCNWIRXCB-VXGBXAGGSA-N 1 2 236.246 0.235 20 30 BCEDLO CN(CC[NH+]1CCOCC1)c1nccnc1C#N ZINC000264143853 385149352 /nfs/dbraw/zinc/14/93/52/385149352.db2.gz UXYQKTYILRBCIM-UHFFFAOYSA-N 1 2 247.302 0.117 20 30 BCEDLO CCn1nccc1C[NH+]1CCN(CC#N)CC1 ZINC000129930885 385202539 /nfs/dbraw/zinc/20/25/39/385202539.db2.gz JVEXQWUKXOCGIH-UHFFFAOYSA-N 1 2 233.319 0.544 20 30 BCEDLO C[C@H](CNc1nccnc1C#N)[NH+]1CCOCC1 ZINC000263922700 385177292 /nfs/dbraw/zinc/17/72/92/385177292.db2.gz UYYCOUKMHVMFSW-SNVBAGLBSA-N 1 2 247.302 0.481 20 30 BCEDLO C#C[C@@H](C)N(C)c1cc(NC[C@H](C)O)[nH+]cn1 ZINC000491638722 385279709 /nfs/dbraw/zinc/27/97/09/385279709.db2.gz WCWWBWXNMRCARE-ZJUUUORDSA-N 1 2 234.303 0.727 20 30 BCEDLO C#C[C@@H](C)N(C)c1cc(NC[C@H](C)O)nc[nH+]1 ZINC000491638722 385279717 /nfs/dbraw/zinc/27/97/17/385279717.db2.gz WCWWBWXNMRCARE-ZJUUUORDSA-N 1 2 234.303 0.727 20 30 BCEDLO C=CCNC(=O)C[NH2+][C@H](C)c1ccon1 ZINC000309022204 385364934 /nfs/dbraw/zinc/36/49/34/385364934.db2.gz XVNLSZHMHDQAMH-MRVPVSSYSA-N 1 2 209.249 0.627 20 30 BCEDLO CCC[N@H+](CC#N)C[C@H](O)Cn1cccn1 ZINC000171637914 385503027 /nfs/dbraw/zinc/50/30/27/385503027.db2.gz LETYLDIBYNNMDF-NSHDSACASA-N 1 2 222.292 0.480 20 30 BCEDLO CCC[N@@H+](CC#N)C[C@H](O)Cn1cccn1 ZINC000171637914 385503030 /nfs/dbraw/zinc/50/30/30/385503030.db2.gz LETYLDIBYNNMDF-NSHDSACASA-N 1 2 222.292 0.480 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1C[C@H]1CC2(CCC2)C(=O)O1 ZINC000491698661 385561126 /nfs/dbraw/zinc/56/11/26/385561126.db2.gz BPCXZSLVYHOZSG-NWDGAFQWSA-N 1 2 249.310 0.806 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1C[C@H]1CC2(CCC2)C(=O)O1 ZINC000491698661 385561130 /nfs/dbraw/zinc/56/11/30/385561130.db2.gz BPCXZSLVYHOZSG-NWDGAFQWSA-N 1 2 249.310 0.806 20 30 BCEDLO CCCCNC(=O)C[N@@H+]1CC[C@@](O)(CC#N)C1 ZINC000592146549 385568168 /nfs/dbraw/zinc/56/81/68/385568168.db2.gz CSQZHLNXJOVXDV-LBPRGKRZSA-N 1 2 239.319 0.253 20 30 BCEDLO CCCCNC(=O)C[N@H+]1CC[C@@](O)(CC#N)C1 ZINC000592146549 385568170 /nfs/dbraw/zinc/56/81/70/385568170.db2.gz CSQZHLNXJOVXDV-LBPRGKRZSA-N 1 2 239.319 0.253 20 30 BCEDLO CC(C)CNC(=O)C[N@@H+]1CC[C@](O)(CC#N)C1 ZINC000592145013 385568209 /nfs/dbraw/zinc/56/82/09/385568209.db2.gz LZTHREGBZUEYAC-GFCCVEGCSA-N 1 2 239.319 0.109 20 30 BCEDLO CC(C)CNC(=O)C[N@H+]1CC[C@](O)(CC#N)C1 ZINC000592145013 385568210 /nfs/dbraw/zinc/56/82/10/385568210.db2.gz LZTHREGBZUEYAC-GFCCVEGCSA-N 1 2 239.319 0.109 20 30 BCEDLO C=CC[N@H+]1C[C@@H](O)C[C@@H]1c1nc(C)no1 ZINC000408389112 385830407 /nfs/dbraw/zinc/83/04/07/385830407.db2.gz HNKJHAGATWBJTK-DTWKUNHWSA-N 1 2 209.249 0.672 20 30 BCEDLO C=CC[N@@H+]1C[C@@H](O)C[C@@H]1c1nc(C)no1 ZINC000408389112 385830410 /nfs/dbraw/zinc/83/04/10/385830410.db2.gz HNKJHAGATWBJTK-DTWKUNHWSA-N 1 2 209.249 0.672 20 30 BCEDLO C#CC[NH+]1CCN(c2ncnc3[nH]ccc32)CC1 ZINC000263721420 533156729 /nfs/dbraw/zinc/15/67/29/533156729.db2.gz BIWUSHBGWRDZPL-UHFFFAOYSA-N 1 2 241.298 0.713 20 30 BCEDLO C#CC[NH+]1CCN(c2cccnn2)CC1 ZINC000170650212 533157218 /nfs/dbraw/zinc/15/72/18/533157218.db2.gz OJTVRUVLQQEXRQ-UHFFFAOYSA-N 1 2 202.261 0.232 20 30 BCEDLO COC(=O)C[C@@H]1C[N@H+](CCCC#N)CCO1 ZINC000148798197 386133940 /nfs/dbraw/zinc/13/39/40/386133940.db2.gz GJHSBAZGSRJXHU-SNVBAGLBSA-N 1 2 226.276 0.554 20 30 BCEDLO COC(=O)C[C@@H]1C[N@@H+](CCCC#N)CCO1 ZINC000148798197 386133945 /nfs/dbraw/zinc/13/39/45/386133945.db2.gz GJHSBAZGSRJXHU-SNVBAGLBSA-N 1 2 226.276 0.554 20 30 BCEDLO C=CCOCC[N@@H+]1CCN(C2CC2)C(=O)C1 ZINC000339009219 386206423 /nfs/dbraw/zinc/20/64/23/386206423.db2.gz CADPZNNGXWSHEZ-UHFFFAOYSA-N 1 2 224.304 0.496 20 30 BCEDLO C=CCOCC[N@H+]1CCN(C2CC2)C(=O)C1 ZINC000339009219 386206430 /nfs/dbraw/zinc/20/64/30/386206430.db2.gz CADPZNNGXWSHEZ-UHFFFAOYSA-N 1 2 224.304 0.496 20 30 BCEDLO C[C@H](C#N)S(=O)(=O)N1CC[N@H+](C)[C@H](C)[C@@H]1C ZINC000416448478 386322057 /nfs/dbraw/zinc/32/20/57/386322057.db2.gz GQMHWTHAGMRXRM-BBBLOLIVSA-N 1 2 245.348 0.253 20 30 BCEDLO C[C@H](C#N)S(=O)(=O)N1CC[N@@H+](C)[C@H](C)[C@@H]1C ZINC000416448478 386322063 /nfs/dbraw/zinc/32/20/63/386322063.db2.gz GQMHWTHAGMRXRM-BBBLOLIVSA-N 1 2 245.348 0.253 20 30 BCEDLO Cc1cc(NC[C@]2(O)CCO[C@H]2C)c(C#N)c[nH+]1 ZINC000399000979 386504517 /nfs/dbraw/zinc/50/45/17/386504517.db2.gz SPEPUAUCDBGNLW-GXFFZTMASA-N 1 2 247.298 0.635 20 30 BCEDLO CC[C@H]1C[N@H+](CCNC(=O)[C@@H](C)C#N)CCO1 ZINC000428062397 386544993 /nfs/dbraw/zinc/54/49/93/386544993.db2.gz VRWXQFIUCBTVIF-QWRGUYRKSA-N 1 2 239.319 0.373 20 30 BCEDLO CC[C@H]1C[N@@H+](CCNC(=O)[C@@H](C)C#N)CCO1 ZINC000428062397 386544997 /nfs/dbraw/zinc/54/49/97/386544997.db2.gz VRWXQFIUCBTVIF-QWRGUYRKSA-N 1 2 239.319 0.373 20 30 BCEDLO CC(=O)N1CCC[N@H+](CC2(C#N)CC2)CC1 ZINC000343243762 386566332 /nfs/dbraw/zinc/56/63/32/386566332.db2.gz ASAIZRAVKIQHKH-UHFFFAOYSA-N 1 2 221.304 0.844 20 30 BCEDLO CC(=O)N1CCC[N@@H+](CC2(C#N)CC2)CC1 ZINC000343243762 386566338 /nfs/dbraw/zinc/56/63/38/386566338.db2.gz ASAIZRAVKIQHKH-UHFFFAOYSA-N 1 2 221.304 0.844 20 30 BCEDLO Cc1[nH+]c[nH]c1CNC(=O)[C@@H]1COCCN1C ZINC000328949536 386648810 /nfs/dbraw/zinc/64/88/10/386648810.db2.gz HHRUPANJSRTALS-JTQLQIEISA-N 1 2 238.291 0.505 20 30 BCEDLO CC(=O)N1CC(C(=O)NCCc2[nH]cc[nH+]2)C1 ZINC000328667850 386607786 /nfs/dbraw/zinc/60/77/86/386607786.db2.gz LDGJSNSJHAKYRI-UHFFFAOYSA-N 1 2 236.275 0.387 20 30 BCEDLO O=C(NCC[NH+]1CCOCC1)N1CCCCO1 ZINC000328709809 386613400 /nfs/dbraw/zinc/61/34/00/386613400.db2.gz QVEGFEQEYNCRGN-UHFFFAOYSA-N 1 2 243.307 0.260 20 30 BCEDLO C[N@H+](CC#N)C1CCN(c2cccnn2)CC1 ZINC000330364367 386678220 /nfs/dbraw/zinc/67/82/20/386678220.db2.gz LNHMWDBUIJZPFO-UHFFFAOYSA-N 1 2 231.303 0.901 20 30 BCEDLO C[N@@H+](CC#N)C1CCN(c2cccnn2)CC1 ZINC000330364367 386678226 /nfs/dbraw/zinc/67/82/26/386678226.db2.gz LNHMWDBUIJZPFO-UHFFFAOYSA-N 1 2 231.303 0.901 20 30 BCEDLO C#CCNC(=O)CC[N@H+](CC#N)C1CCCC1 ZINC000292958353 386753470 /nfs/dbraw/zinc/75/34/70/386753470.db2.gz CPMKUJWOAFBNQC-UHFFFAOYSA-N 1 2 233.315 0.894 20 30 BCEDLO C#CCNC(=O)CC[N@@H+](CC#N)C1CCCC1 ZINC000292958353 386753474 /nfs/dbraw/zinc/75/34/74/386753474.db2.gz CPMKUJWOAFBNQC-UHFFFAOYSA-N 1 2 233.315 0.894 20 30 BCEDLO CCN(CC#N)C(=O)[C@H]1CCn2cc[nH+]c2C1 ZINC000330547384 386762292 /nfs/dbraw/zinc/76/22/92/386762292.db2.gz ZOBIJVVWAUWVCK-JTQLQIEISA-N 1 2 232.287 0.818 20 30 BCEDLO C[C@H](Cn1cc[nH+]c1)NC(=O)N(C)CCO ZINC000330572485 386793774 /nfs/dbraw/zinc/79/37/74/386793774.db2.gz FZWZFWAHKYQUAU-SECBINFHSA-N 1 2 226.280 0.110 20 30 BCEDLO C[C@H](Cn1cc[nH+]c1)[NH+]=C([O-])N(C)CCO ZINC000330572485 386793781 /nfs/dbraw/zinc/79/37/81/386793781.db2.gz FZWZFWAHKYQUAU-SECBINFHSA-N 1 2 226.280 0.110 20 30 BCEDLO CC[C@@H](C#N)NC(=O)[C@@H]1CCn2c[nH+]cc2C1 ZINC000330538786 386780054 /nfs/dbraw/zinc/78/00/54/386780054.db2.gz GGNCRUDOVAWSBG-ZJUUUORDSA-N 1 2 232.287 0.864 20 30 BCEDLO COCCCNC(=O)N(C)Cc1[nH+]ccn1C ZINC000330637863 386808512 /nfs/dbraw/zinc/80/85/12/386808512.db2.gz GJEDDRNKNBRRQB-UHFFFAOYSA-N 1 2 240.307 0.802 20 30 BCEDLO CNC(=O)C(C)(C)CNc1cc(C)[nH+]cc1C#N ZINC000399500055 386911048 /nfs/dbraw/zinc/91/10/48/386911048.db2.gz JHWNDAKHFAESGN-UHFFFAOYSA-N 1 2 246.314 0.868 20 30 BCEDLO C#CC[C@@H](C)NC(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000369747106 533205148 /nfs/dbraw/zinc/20/51/48/533205148.db2.gz YGUVPLGDYFSSLV-GHMZBOCLSA-N 1 2 239.319 0.028 20 30 BCEDLO C#CC[C@@H](C)NC(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000369747106 533205154 /nfs/dbraw/zinc/20/51/54/533205154.db2.gz YGUVPLGDYFSSLV-GHMZBOCLSA-N 1 2 239.319 0.028 20 30 BCEDLO CC(=O)NCCCNc1cc(C)[nH+]cc1C#N ZINC000399541641 386990831 /nfs/dbraw/zinc/99/08/31/386990831.db2.gz YXWNZXNDGJMSLP-UHFFFAOYSA-N 1 2 232.287 0.622 20 30 BCEDLO CC(=O)NCCNc1cc(C)[nH+]cc1C#N ZINC000399562916 387015080 /nfs/dbraw/zinc/01/50/80/387015080.db2.gz GAJACALLVRODPM-UHFFFAOYSA-N 1 2 218.260 0.232 20 30 BCEDLO C#CCC[N@@H+]1CCO[C@@H](c2cnn(C)c2)C1 ZINC000270635388 387433402 /nfs/dbraw/zinc/43/34/02/387433402.db2.gz QYKDBULMMXIAQE-GFCCVEGCSA-N 1 2 219.288 0.817 20 30 BCEDLO C#CCC[N@H+]1CCO[C@@H](c2cnn(C)c2)C1 ZINC000270635388 387433407 /nfs/dbraw/zinc/43/34/07/387433407.db2.gz QYKDBULMMXIAQE-GFCCVEGCSA-N 1 2 219.288 0.817 20 30 BCEDLO C#CCC[NH+]1CCN(C(=O)c2cscn2)CC1 ZINC000264127998 387389628 /nfs/dbraw/zinc/38/96/28/387389628.db2.gz KPHIKOGKIZWUDS-UHFFFAOYSA-N 1 2 249.339 0.924 20 30 BCEDLO CC#CCC[N@@H+]1CCN(C(C)C)C(=O)C1 ZINC000274162393 387496161 /nfs/dbraw/zinc/49/61/61/387496161.db2.gz LDIYUOQLTXZTQM-UHFFFAOYSA-N 1 2 208.305 0.952 20 30 BCEDLO CC#CCC[N@H+]1CCN(C(C)C)C(=O)C1 ZINC000274162393 387496163 /nfs/dbraw/zinc/49/61/63/387496163.db2.gz LDIYUOQLTXZTQM-UHFFFAOYSA-N 1 2 208.305 0.952 20 30 BCEDLO C=CC[N@H+]1CCC[C@@H](C(=O)OC)[C@@H]1C(=O)OC ZINC000441646527 387774190 /nfs/dbraw/zinc/77/41/90/387774190.db2.gz QAKFEYWBEDDTMR-NXEZZACHSA-N 1 2 241.287 0.599 20 30 BCEDLO C=CC[N@@H+]1CCC[C@@H](C(=O)OC)[C@@H]1C(=O)OC ZINC000441646527 387774194 /nfs/dbraw/zinc/77/41/94/387774194.db2.gz QAKFEYWBEDDTMR-NXEZZACHSA-N 1 2 241.287 0.599 20 30 BCEDLO CN(Cc1[nH]cc[nH+]1)C(=O)c1cc(C#N)ccn1 ZINC000353429417 387793291 /nfs/dbraw/zinc/79/32/91/387793291.db2.gz GUOQDOPGVIBEFC-UHFFFAOYSA-N 1 2 241.254 0.949 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)NCc1ccccc1 ZINC000172579137 387873617 /nfs/dbraw/zinc/87/36/17/387873617.db2.gz SPAXOTHHYMENOO-UHFFFAOYSA-N 1 2 216.284 0.868 20 30 BCEDLO C#CC[N@H+](C)CC(=O)NCc1ccccc1 ZINC000172579137 387873622 /nfs/dbraw/zinc/87/36/22/387873622.db2.gz SPAXOTHHYMENOO-UHFFFAOYSA-N 1 2 216.284 0.868 20 30 BCEDLO C=CCn1cc(C[NH2+]Cc2cn(C)nc2C)nn1 ZINC000424171676 387864113 /nfs/dbraw/zinc/86/41/13/387864113.db2.gz MOUYULBCPZUOTH-UHFFFAOYSA-N 1 2 246.318 0.796 20 30 BCEDLO C#CC[NH+](CC#C)CC(=O)N[C@H](C)CC ZINC000174524204 387903698 /nfs/dbraw/zinc/90/36/98/387903698.db2.gz UDTPMNCDGUADQV-LLVKDONJSA-N 1 2 206.289 0.470 20 30 BCEDLO C[C@H](C#N)C(=O)N(C)[C@H](C)C[NH+]1CCOCC1 ZINC000447657730 388086010 /nfs/dbraw/zinc/08/60/10/388086010.db2.gz VPNJGBMAQQRIDT-GHMZBOCLSA-N 1 2 239.319 0.325 20 30 BCEDLO C=C(C)CCNC(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000454423953 388117485 /nfs/dbraw/zinc/11/74/85/388117485.db2.gz CFKYGRUFLFCUCQ-LLVKDONJSA-N 1 2 241.335 0.582 20 30 BCEDLO C=C(C)CCNC(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000454423953 388117487 /nfs/dbraw/zinc/11/74/87/388117487.db2.gz CFKYGRUFLFCUCQ-LLVKDONJSA-N 1 2 241.335 0.582 20 30 BCEDLO N#CCNC(=O)C[N@H+]1CCC[C@@H](C(F)(F)F)C1 ZINC000171729771 388131417 /nfs/dbraw/zinc/13/14/17/388131417.db2.gz IOFODAPLPOGWAI-MRVPVSSYSA-N 1 2 249.236 0.900 20 30 BCEDLO N#CCNC(=O)C[N@@H+]1CCC[C@@H](C(F)(F)F)C1 ZINC000171729771 388131419 /nfs/dbraw/zinc/13/14/19/388131419.db2.gz IOFODAPLPOGWAI-MRVPVSSYSA-N 1 2 249.236 0.900 20 30 BCEDLO C#CC[N@@H+](CC)Cc1c([N+](=O)[O-])ncn1C ZINC000490780720 388253979 /nfs/dbraw/zinc/25/39/79/388253979.db2.gz QCUYZSMXEUOGBP-UHFFFAOYSA-N 1 2 222.248 0.783 20 30 BCEDLO C#CC[N@H+](CC)Cc1c([N+](=O)[O-])ncn1C ZINC000490780720 388253981 /nfs/dbraw/zinc/25/39/81/388253981.db2.gz QCUYZSMXEUOGBP-UHFFFAOYSA-N 1 2 222.248 0.783 20 30 BCEDLO CC#CC[N@@H+](CCOC)Cc1ccnn1C ZINC000489863730 388225665 /nfs/dbraw/zinc/22/56/65/388225665.db2.gz RWMMOJAWGWTAIZ-UHFFFAOYSA-N 1 2 221.304 0.892 20 30 BCEDLO CC#CC[N@H+](CCOC)Cc1ccnn1C ZINC000489863730 388225670 /nfs/dbraw/zinc/22/56/70/388225670.db2.gz RWMMOJAWGWTAIZ-UHFFFAOYSA-N 1 2 221.304 0.892 20 30 BCEDLO CC#CC[C@@H](CO)NC(=O)Nc1cc[nH+]cc1C ZINC000646328788 388234180 /nfs/dbraw/zinc/23/41/80/388234180.db2.gz SHBLTMKLHNUGAH-NSHDSACASA-N 1 2 247.298 0.708 20 30 BCEDLO C#CC[N@H+](CC#CC)CC(=O)N(CC)CCC#N ZINC000490697887 388248152 /nfs/dbraw/zinc/24/81/52/388248152.db2.gz LVWRVTZLTBJYOD-UHFFFAOYSA-N 1 2 245.326 0.707 20 30 BCEDLO C#CC[N@@H+](CC#CC)CC(=O)N(CC)CCC#N ZINC000490697887 388248153 /nfs/dbraw/zinc/24/81/53/388248153.db2.gz LVWRVTZLTBJYOD-UHFFFAOYSA-N 1 2 245.326 0.707 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1C[C@@H]1CCCCO1 ZINC000491296454 388283433 /nfs/dbraw/zinc/28/34/33/388283433.db2.gz MDAMITGNNXSRRB-RYUDHWBXSA-N 1 2 209.289 0.890 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1C[C@@H]1CCCCO1 ZINC000491296454 388283435 /nfs/dbraw/zinc/28/34/35/388283435.db2.gz MDAMITGNNXSRRB-RYUDHWBXSA-N 1 2 209.289 0.890 20 30 BCEDLO C#CC[N@@H+](CCCS(C)(=O)=O)C1CC1 ZINC000491314193 388284613 /nfs/dbraw/zinc/28/46/13/388284613.db2.gz DQMHKMVSSXWQGT-UHFFFAOYSA-N 1 2 215.318 0.519 20 30 BCEDLO C#CC[N@H+](CCCS(C)(=O)=O)C1CC1 ZINC000491314193 388284614 /nfs/dbraw/zinc/28/46/14/388284614.db2.gz DQMHKMVSSXWQGT-UHFFFAOYSA-N 1 2 215.318 0.519 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CCO[C@@H]1CCCCO1 ZINC000491338945 388286209 /nfs/dbraw/zinc/28/62/09/388286209.db2.gz MRQZEOXPCIKUOS-CHWSQXEVSA-N 1 2 239.315 0.864 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CCO[C@@H]1CCCCO1 ZINC000491338945 388286211 /nfs/dbraw/zinc/28/62/11/388286211.db2.gz MRQZEOXPCIKUOS-CHWSQXEVSA-N 1 2 239.315 0.864 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CCc1ccncc1 ZINC000491396673 388291889 /nfs/dbraw/zinc/29/18/89/388291889.db2.gz ZHWMBPNPVNKJPK-CYBMUJFWSA-N 1 2 216.284 0.958 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CCc1ccncc1 ZINC000491396673 388291890 /nfs/dbraw/zinc/29/18/90/388291890.db2.gz ZHWMBPNPVNKJPK-CYBMUJFWSA-N 1 2 216.284 0.958 20 30 BCEDLO C#C[C@H](C)[N@H+](C)CN1C(=O)N[C@@](C)(C2CC2)C1=O ZINC000491426552 388293975 /nfs/dbraw/zinc/29/39/75/388293975.db2.gz GUMLWHHMLQMOKW-ZANVPECISA-N 1 2 249.314 0.618 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)CN1C(=O)N[C@@](C)(C2CC2)C1=O ZINC000491426552 388293976 /nfs/dbraw/zinc/29/39/76/388293976.db2.gz GUMLWHHMLQMOKW-ZANVPECISA-N 1 2 249.314 0.618 20 30 BCEDLO C#C[C@@H](CCC)NC(=O)Cc1c[nH+]cn1C ZINC000491495204 388298688 /nfs/dbraw/zinc/29/86/88/388298688.db2.gz HIIDXDBYYRWLSY-JTQLQIEISA-N 1 2 219.288 0.881 20 30 BCEDLO C#C[C@H](CC)NC(=O)[C@H]1CCn2c[nH+]cc2C1 ZINC000491524079 388301366 /nfs/dbraw/zinc/30/13/66/388301366.db2.gz IUJCPQIQEZRJQQ-WDEREUQCSA-N 1 2 231.299 0.974 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)CN1CC(=O)N(CC)C1=O ZINC000491537988 388302576 /nfs/dbraw/zinc/30/25/76/388302576.db2.gz VSASOVCDDJGNRJ-VIFPVBQESA-N 1 2 223.276 0.182 20 30 BCEDLO C#C[C@H](C)[N@H+](C)CN1CC(=O)N(CC)C1=O ZINC000491537988 388302577 /nfs/dbraw/zinc/30/25/77/388302577.db2.gz VSASOVCDDJGNRJ-VIFPVBQESA-N 1 2 223.276 0.182 20 30 BCEDLO C#C[C@H](C)[N@H+](C)Cc1c([N+](=O)[O-])ncn1C ZINC000491569872 388304504 /nfs/dbraw/zinc/30/45/04/388304504.db2.gz YLGUFZIQPFAMAK-QMMMGPOBSA-N 1 2 222.248 0.782 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)Cc1c([N+](=O)[O-])ncn1C ZINC000491569872 388304505 /nfs/dbraw/zinc/30/45/05/388304505.db2.gz YLGUFZIQPFAMAK-QMMMGPOBSA-N 1 2 222.248 0.782 20 30 BCEDLO C#CC[N@H+]1CCCC[C@@H]1CS(C)(=O)=O ZINC000491628069 388306054 /nfs/dbraw/zinc/30/60/54/388306054.db2.gz KLJFECSUJYPDNW-SNVBAGLBSA-N 1 2 215.318 0.519 20 30 BCEDLO C#CC[N@@H+]1CCCC[C@@H]1CS(C)(=O)=O ZINC000491628069 388306055 /nfs/dbraw/zinc/30/60/55/388306055.db2.gz KLJFECSUJYPDNW-SNVBAGLBSA-N 1 2 215.318 0.519 20 30 BCEDLO C#CC[N@@H+](CCO)Cc1ccnn1CC ZINC000491663865 388309317 /nfs/dbraw/zinc/30/93/17/388309317.db2.gz PRALGBXHVDURDS-UHFFFAOYSA-N 1 2 207.277 0.331 20 30 BCEDLO C#CC[N@H+](CCO)Cc1ccnn1CC ZINC000491663865 388309318 /nfs/dbraw/zinc/30/93/18/388309318.db2.gz PRALGBXHVDURDS-UHFFFAOYSA-N 1 2 207.277 0.331 20 30 BCEDLO C#CCN(C)C(=O)C1([NH+]2CCOCC2)CCC1 ZINC000491664467 388309566 /nfs/dbraw/zinc/30/95/66/388309566.db2.gz JEBLWOUSFJDXNQ-UHFFFAOYSA-N 1 2 236.315 0.333 20 30 BCEDLO C#C[C@H](CC)NC(=O)NCc1c[nH+]cn1C ZINC000491676660 388310330 /nfs/dbraw/zinc/31/03/30/388310330.db2.gz ZDYGBKXZKSYRRH-SECBINFHSA-N 1 2 220.276 0.631 20 30 BCEDLO C#C[C@H](C)[N@H+](C)Cn1ccc(C)c(C#N)c1=O ZINC000491725884 388315027 /nfs/dbraw/zinc/31/50/27/388315027.db2.gz FJIUQSXHWDNAHX-NSHDSACASA-N 1 2 229.283 0.939 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)Cn1ccc(C)c(C#N)c1=O ZINC000491725884 388315028 /nfs/dbraw/zinc/31/50/28/388315028.db2.gz FJIUQSXHWDNAHX-NSHDSACASA-N 1 2 229.283 0.939 20 30 BCEDLO C#C[C@H](C)N(C)c1cc[nH+]c(N2CCOCC2)n1 ZINC000491724983 388315175 /nfs/dbraw/zinc/31/51/75/388315175.db2.gz GZZSEUFQXYTSBJ-NSHDSACASA-N 1 2 246.314 0.771 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CCCC(=O)OCC ZINC000491748300 388317350 /nfs/dbraw/zinc/31/73/50/388317350.db2.gz DNKIBLMEOLSHAC-NSHDSACASA-N 1 2 225.288 0.664 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CCCC(=O)OCC ZINC000491748300 388317351 /nfs/dbraw/zinc/31/73/51/388317351.db2.gz DNKIBLMEOLSHAC-NSHDSACASA-N 1 2 225.288 0.664 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CC[C@@H]1CCOC1=O ZINC000491785422 388320832 /nfs/dbraw/zinc/32/08/32/388320832.db2.gz NJJCERKPAIDZDR-MNOVXSKESA-N 1 2 223.272 0.274 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CC[C@@H]1CCOC1=O ZINC000491785422 388320833 /nfs/dbraw/zinc/32/08/33/388320833.db2.gz NJJCERKPAIDZDR-MNOVXSKESA-N 1 2 223.272 0.274 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CC[C@@H]1CCOC1=O ZINC000491785419 388320846 /nfs/dbraw/zinc/32/08/46/388320846.db2.gz NJJCERKPAIDZDR-GHMZBOCLSA-N 1 2 223.272 0.274 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CC[C@@H]1CCOC1=O ZINC000491785419 388320847 /nfs/dbraw/zinc/32/08/47/388320847.db2.gz NJJCERKPAIDZDR-GHMZBOCLSA-N 1 2 223.272 0.274 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1C[C@@H](O)CSC ZINC000491803804 388321583 /nfs/dbraw/zinc/32/15/83/388321583.db2.gz KITBJFKORWRCGV-NXEZZACHSA-N 1 2 215.318 0.044 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1C[C@@H](O)CSC ZINC000491803804 388321584 /nfs/dbraw/zinc/32/15/84/388321584.db2.gz KITBJFKORWRCGV-NXEZZACHSA-N 1 2 215.318 0.044 20 30 BCEDLO C#C[C@H](C)[N@H+](C)CC1(CS(C)(=O)=O)CC1 ZINC000491818496 388323486 /nfs/dbraw/zinc/32/34/86/388323486.db2.gz LKGIIAQHFXHTAN-JTQLQIEISA-N 1 2 229.345 0.765 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)CC1(CS(C)(=O)=O)CC1 ZINC000491818496 388323487 /nfs/dbraw/zinc/32/34/87/388323487.db2.gz LKGIIAQHFXHTAN-JTQLQIEISA-N 1 2 229.345 0.765 20 30 BCEDLO C#CC[N@@H+](CC[C@H](C)F)[C@H]1CCS(=O)(=O)C1 ZINC000491070288 388267539 /nfs/dbraw/zinc/26/75/39/388267539.db2.gz ANEZZVVPANPBGC-QWRGUYRKSA-N 1 2 247.335 0.857 20 30 BCEDLO C#CC[N@H+](CC[C@H](C)F)[C@H]1CCS(=O)(=O)C1 ZINC000491070288 388267541 /nfs/dbraw/zinc/26/75/41/388267541.db2.gz ANEZZVVPANPBGC-QWRGUYRKSA-N 1 2 247.335 0.857 20 30 BCEDLO N#Cc1ccc(C[N@H+]2C[C@@H](F)C[C@H]2CO)nc1 ZINC000593975697 388346061 /nfs/dbraw/zinc/34/60/61/388346061.db2.gz LWKDIAVLHJULPO-JQWIXIFHSA-N 1 2 235.262 0.858 20 30 BCEDLO N#Cc1ccc(C[N@@H+]2C[C@@H](F)C[C@H]2CO)nc1 ZINC000593975697 388346063 /nfs/dbraw/zinc/34/60/63/388346063.db2.gz LWKDIAVLHJULPO-JQWIXIFHSA-N 1 2 235.262 0.858 20 30 BCEDLO C[N@H+](Cc1ccc(C#N)cn1)C(C)(C)C(N)=O ZINC000593996545 388346746 /nfs/dbraw/zinc/34/67/46/388346746.db2.gz UXUVANMWQOAUCO-UHFFFAOYSA-N 1 2 232.287 0.649 20 30 BCEDLO C[N@@H+](Cc1ccc(C#N)cn1)C(C)(C)C(N)=O ZINC000593996545 388346747 /nfs/dbraw/zinc/34/67/47/388346747.db2.gz UXUVANMWQOAUCO-UHFFFAOYSA-N 1 2 232.287 0.649 20 30 BCEDLO C=C[C@H](O)C(=O)NCc1ccc(N(C)C)[nH+]c1 ZINC000646659526 388405123 /nfs/dbraw/zinc/40/51/23/388405123.db2.gz JOXSJQYYVBJADP-JTQLQIEISA-N 1 2 235.287 0.311 20 30 BCEDLO COc1cc(C#N)ccc1C[N@H+](C)CC(N)=O ZINC000271050509 388371066 /nfs/dbraw/zinc/37/10/66/388371066.db2.gz POOPNZWZHUTXHW-UHFFFAOYSA-N 1 2 233.271 0.484 20 30 BCEDLO COc1cc(C#N)ccc1C[N@@H+](C)CC(N)=O ZINC000271050509 388371069 /nfs/dbraw/zinc/37/10/69/388371069.db2.gz POOPNZWZHUTXHW-UHFFFAOYSA-N 1 2 233.271 0.484 20 30 BCEDLO CCS(=O)(=O)NCC[NH+]1CCC(C#N)CC1 ZINC000068816866 388411063 /nfs/dbraw/zinc/41/10/63/388411063.db2.gz FUEPAWARECVKGK-UHFFFAOYSA-N 1 2 245.348 0.161 20 30 BCEDLO N#C[C@H]1CC[N@@H+](C[C@@H](O)CC2(O)CCC2)C1 ZINC000528561315 388547465 /nfs/dbraw/zinc/54/74/65/388547465.db2.gz QHDACGANFBTCPS-MNOVXSKESA-N 1 2 224.304 0.498 20 30 BCEDLO N#C[C@H]1CC[N@H+](C[C@@H](O)CC2(O)CCC2)C1 ZINC000528561315 388547468 /nfs/dbraw/zinc/54/74/68/388547468.db2.gz QHDACGANFBTCPS-MNOVXSKESA-N 1 2 224.304 0.498 20 30 BCEDLO C=C[C@@H](O)C(=O)N1CCC(n2cc[nH+]c2)CC1 ZINC000646785102 388503095 /nfs/dbraw/zinc/50/30/95/388503095.db2.gz UJZOJPPGNYCXPE-LLVKDONJSA-N 1 2 235.287 0.594 20 30 BCEDLO Cc1[nH]nc(NC(=O)CCc2[nH]cc[nH+]2)c1C#N ZINC000357247361 388612903 /nfs/dbraw/zinc/61/29/03/388612903.db2.gz UNMXUQYKPMQQBO-UHFFFAOYSA-N 1 2 244.258 0.884 20 30 BCEDLO COCC#CC[N@@H+]1CC2CC1(c1nc(C)no1)C2 ZINC000528624910 388553741 /nfs/dbraw/zinc/55/37/41/388553741.db2.gz VNWNNHSPWXUMTH-UHFFFAOYSA-N 1 2 247.298 0.949 20 30 BCEDLO COCC#CC[N@H+]1CC2CC1(c1nc(C)no1)C2 ZINC000528624910 388553744 /nfs/dbraw/zinc/55/37/44/388553744.db2.gz VNWNNHSPWXUMTH-UHFFFAOYSA-N 1 2 247.298 0.949 20 30 BCEDLO N#CC[N@@H+](CC1(CO)COC1)C1CCCC1 ZINC000089129333 388736201 /nfs/dbraw/zinc/73/62/01/388736201.db2.gz XJSBOANUZVZAKC-UHFFFAOYSA-N 1 2 224.304 0.763 20 30 BCEDLO N#CC[N@H+](CC1(CO)COC1)C1CCCC1 ZINC000089129333 388736202 /nfs/dbraw/zinc/73/62/02/388736202.db2.gz XJSBOANUZVZAKC-UHFFFAOYSA-N 1 2 224.304 0.763 20 30 BCEDLO Cc1cc(NC[C@H](O)[C@@H]2CCCO2)c(C#N)c[nH+]1 ZINC000528136383 388704171 /nfs/dbraw/zinc/70/41/71/388704171.db2.gz MAMZYEUNBXQPPZ-STQMWFEESA-N 1 2 247.298 0.635 20 30 BCEDLO N#CC1(C[N@H+]2CCC[C@@H](N3CCNC3=O)C2)CC1 ZINC000540548839 388809415 /nfs/dbraw/zinc/80/94/15/388809415.db2.gz GIJILCADVLOQCN-LLVKDONJSA-N 1 2 248.330 0.780 20 30 BCEDLO N#CC1(C[N@@H+]2CCC[C@@H](N3CCNC3=O)C2)CC1 ZINC000540548839 388809418 /nfs/dbraw/zinc/80/94/18/388809418.db2.gz GIJILCADVLOQCN-LLVKDONJSA-N 1 2 248.330 0.780 20 30 BCEDLO CN1CCO[C@H]2C[N@H+](Cc3ccc(C#N)o3)C[C@H]21 ZINC000331572306 388777878 /nfs/dbraw/zinc/77/78/78/388777878.db2.gz WEODVXIUYFXQOM-OLZOCXBDSA-N 1 2 247.298 0.666 20 30 BCEDLO CN1CCO[C@H]2C[N@@H+](Cc3ccc(C#N)o3)C[C@H]21 ZINC000331572306 388777881 /nfs/dbraw/zinc/77/78/81/388777881.db2.gz WEODVXIUYFXQOM-OLZOCXBDSA-N 1 2 247.298 0.666 20 30 BCEDLO C[N@@H+]1CCO[C@H]2CN(Cc3ccc(C#N)o3)C[C@H]21 ZINC000331572306 388777888 /nfs/dbraw/zinc/77/78/88/388777888.db2.gz WEODVXIUYFXQOM-OLZOCXBDSA-N 1 2 247.298 0.666 20 30 BCEDLO C[N@H+]1CCO[C@H]2CN(Cc3ccc(C#N)o3)C[C@H]21 ZINC000331572306 388777893 /nfs/dbraw/zinc/77/78/93/388777893.db2.gz WEODVXIUYFXQOM-OLZOCXBDSA-N 1 2 247.298 0.666 20 30 BCEDLO CN(CC[NH+]1CCOCC1)c1ccnc(C#N)c1 ZINC000283894280 388826627 /nfs/dbraw/zinc/82/66/27/388826627.db2.gz VUXIWQGKTRVXRQ-UHFFFAOYSA-N 1 2 246.314 0.722 20 30 BCEDLO CC#CC[C@@H](CO)NC(=O)CCc1[nH]cc[nH+]1 ZINC000649181834 388894313 /nfs/dbraw/zinc/89/43/13/388894313.db2.gz JTJXJBUNLNJVHV-JTQLQIEISA-N 1 2 235.287 0.233 20 30 BCEDLO Cc1cc(C(=O)N[C@](C)(C#N)C[NH+](C)C)n(C)n1 ZINC000565050575 388911920 /nfs/dbraw/zinc/91/19/20/388911920.db2.gz GKQCOMNLAITYHD-GFCCVEGCSA-N 1 2 249.318 0.302 20 30 BCEDLO C#C[C@@H](C)NC(=O)N1CC[C@H](c2[nH+]ccn2C)C1 ZINC000364879416 533228605 /nfs/dbraw/zinc/22/86/05/533228605.db2.gz IJKDNXXQQXPAIY-MNOVXSKESA-N 1 2 246.314 0.941 20 30 BCEDLO C#C[C@H](C)NC(=O)[C@H]1CCc2[nH+]ccn2C1 ZINC000373730580 533295913 /nfs/dbraw/zinc/29/59/13/533295913.db2.gz WUPPFAURIOOILP-UWVGGRQHSA-N 1 2 217.272 0.583 20 30 BCEDLO C#C[C@H](NC(=O)Cn1cc[nH+]c1)C(C)C ZINC000282246155 533321467 /nfs/dbraw/zinc/32/14/67/533321467.db2.gz VPYVHYZFSMQBQP-JTQLQIEISA-N 1 2 205.261 0.657 20 30 BCEDLO C[C@](C#N)(NC(=O)C[N@@H+]1CC[C@H](F)C1)C1CC1 ZINC000331672244 134000985 /nfs/dbraw/zinc/00/09/85/134000985.db2.gz NZOWQUMSRGLDGM-CMPLNLGQSA-N 1 2 239.294 0.839 20 30 BCEDLO C[C@](C#N)(NC(=O)C[N@H+]1CC[C@H](F)C1)C1CC1 ZINC000331672244 134000986 /nfs/dbraw/zinc/00/09/86/134000986.db2.gz NZOWQUMSRGLDGM-CMPLNLGQSA-N 1 2 239.294 0.839 20 30 BCEDLO C[C@@](C#N)(NC(=O)C[N@@H+]1CC[C@H](F)C1)C1CC1 ZINC000331672248 134001080 /nfs/dbraw/zinc/00/10/80/134001080.db2.gz NZOWQUMSRGLDGM-JQWIXIFHSA-N 1 2 239.294 0.839 20 30 BCEDLO C[C@@](C#N)(NC(=O)C[N@H+]1CC[C@H](F)C1)C1CC1 ZINC000331672248 134001081 /nfs/dbraw/zinc/00/10/81/134001081.db2.gz NZOWQUMSRGLDGM-JQWIXIFHSA-N 1 2 239.294 0.839 20 30 BCEDLO Cn1cc[nH+]c1CNC(=O)c1cc(C#N)c[nH]1 ZINC000336080847 134075245 /nfs/dbraw/zinc/07/52/45/134075245.db2.gz NLEFGIMJIXXKBI-UHFFFAOYSA-N 1 2 229.243 0.550 20 30 BCEDLO CNC(=O)N[C@@H]1CC[N@H+](CC2(C#N)CC2)C1 ZINC000336220768 134139672 /nfs/dbraw/zinc/13/96/72/134139672.db2.gz UQBSEBVUQKTIEM-SECBINFHSA-N 1 2 222.292 0.293 20 30 BCEDLO CNC(=O)N[C@@H]1CC[N@@H+](CC2(C#N)CC2)C1 ZINC000336220768 134139673 /nfs/dbraw/zinc/13/96/73/134139673.db2.gz UQBSEBVUQKTIEM-SECBINFHSA-N 1 2 222.292 0.293 20 30 BCEDLO C[C@@H]1C[C@@H](N2CCOCC2)C[N@@H+]1CCC#N ZINC000367213600 134175184 /nfs/dbraw/zinc/17/51/84/134175184.db2.gz XHABRKSDIKBIEO-VXGBXAGGSA-N 1 2 223.320 0.695 20 30 BCEDLO C[C@@H]1C[C@@H](N2CCOCC2)C[N@H+]1CCC#N ZINC000367213600 134175185 /nfs/dbraw/zinc/17/51/85/134175185.db2.gz XHABRKSDIKBIEO-VXGBXAGGSA-N 1 2 223.320 0.695 20 30 BCEDLO C=C[C@](C)(O)CC(=O)N[C@H]1CCn2cc[nH+]c2C1 ZINC000355915010 134175989 /nfs/dbraw/zinc/17/59/89/134175989.db2.gz CZZUXDQKAFRDPF-GWCFXTLKSA-N 1 2 249.314 0.641 20 30 BCEDLO N#CCC(=O)N1CC[C@@H](Oc2cc[nH+]cc2)C1 ZINC000357369188 134182952 /nfs/dbraw/zinc/18/29/52/134182952.db2.gz GDBGSICLSIGXQQ-LLVKDONJSA-N 1 2 231.255 0.975 20 30 BCEDLO C[C@H]1CC(NC(=O)[C@H]2CCn3cc[nH+]c3C2)=NO1 ZINC000367276491 134184759 /nfs/dbraw/zinc/18/47/59/134184759.db2.gz FTKSXPHQJHCXIG-IUCAKERBSA-N 1 2 248.286 0.684 20 30 BCEDLO C=CC[C@H](CO)NC(=O)CCc1[nH]cc[nH+]1 ZINC000357671867 134184776 /nfs/dbraw/zinc/18/47/76/134184776.db2.gz GTTBHJSHJDGNEW-SECBINFHSA-N 1 2 223.276 0.396 20 30 BCEDLO C[N@H+](CC#Cc1ccccc1)[C@H]1CCNC1=O ZINC000361865786 134208049 /nfs/dbraw/zinc/20/80/49/134208049.db2.gz PUCPVMLPOYTOIL-ZDUSSCGKSA-N 1 2 228.295 0.858 20 30 BCEDLO C[N@@H+](CC#Cc1ccccc1)[C@H]1CCNC1=O ZINC000361865786 134208050 /nfs/dbraw/zinc/20/80/50/134208050.db2.gz PUCPVMLPOYTOIL-ZDUSSCGKSA-N 1 2 228.295 0.858 20 30 BCEDLO C=C[C@H](C)NC(=O)NCC[N@@H+]1CCOC[C@H]1C ZINC000362372457 134210763 /nfs/dbraw/zinc/21/07/63/134210763.db2.gz ZVPQOUXFIRGWSE-WDEREUQCSA-N 1 2 241.335 0.581 20 30 BCEDLO C=C[C@H](C)NC(=O)NCC[N@H+]1CCOC[C@H]1C ZINC000362372457 134210764 /nfs/dbraw/zinc/21/07/64/134210764.db2.gz ZVPQOUXFIRGWSE-WDEREUQCSA-N 1 2 241.335 0.581 20 30 BCEDLO C[N@H+](CC(=O)NCC#N)Cc1cccnc1 ZINC000119022597 134224406 /nfs/dbraw/zinc/22/44/06/134224406.db2.gz OXPUIWRUXOWEHA-UHFFFAOYSA-N 1 2 218.260 0.153 20 30 BCEDLO C=CCOCCNC(=O)[C@H]1CCn2cc[nH+]c2C1 ZINC000370358766 134225816 /nfs/dbraw/zinc/22/58/16/134225816.db2.gz JBNFJLPEEIPQJH-NSHDSACASA-N 1 2 249.314 0.764 20 30 BCEDLO C=CCNC(=O)CN1CCC[C@@H]1c1[nH+]ccn1C ZINC000372952535 134232749 /nfs/dbraw/zinc/23/27/49/134232749.db2.gz TUFNUKJLQVMABO-LLVKDONJSA-N 1 2 248.330 0.859 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCC[C@@H]1c1nccn1C ZINC000372952535 134232750 /nfs/dbraw/zinc/23/27/50/134232750.db2.gz TUFNUKJLQVMABO-LLVKDONJSA-N 1 2 248.330 0.859 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCC[C@@H]1c1nccn1C ZINC000372952535 134232751 /nfs/dbraw/zinc/23/27/51/134232751.db2.gz TUFNUKJLQVMABO-LLVKDONJSA-N 1 2 248.330 0.859 20 30 BCEDLO C=CCN(CC)C(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000377584667 134244547 /nfs/dbraw/zinc/24/45/47/134244547.db2.gz UAKDUGBGKGJPAC-LLVKDONJSA-N 1 2 241.335 0.535 20 30 BCEDLO Cn1c[nH+]cc1CN1CCN(CC#N)CC1 ZINC000177049654 134294219 /nfs/dbraw/zinc/29/42/19/134294219.db2.gz KTOOCNZYCRXQRP-UHFFFAOYSA-N 1 2 219.292 0.061 20 30 BCEDLO CC(C)([NH2+]CC(=O)NCC#N)c1nccs1 ZINC000227633864 134389537 /nfs/dbraw/zinc/38/95/37/134389537.db2.gz JMELZMUGZBTDCC-UHFFFAOYSA-N 1 2 238.316 0.608 20 30 BCEDLO COC(=O)C1(O)CC[NH+](CC2(C#N)CC2)CC1 ZINC000408112449 134395208 /nfs/dbraw/zinc/39/52/08/134395208.db2.gz MQJICQFVAWZVIZ-UHFFFAOYSA-N 1 2 238.287 0.290 20 30 BCEDLO C=CCN1CC[C@@H]([N@H+]2CCOC[C@@H]2CC)C1=O ZINC000337167754 135003170 /nfs/dbraw/zinc/00/31/70/135003170.db2.gz CRTKLBLHQQEXBI-NWDGAFQWSA-N 1 2 238.331 0.884 20 30 BCEDLO C=CCN1CC[C@@H]([N@@H+]2CCOC[C@@H]2CC)C1=O ZINC000337167754 135003171 /nfs/dbraw/zinc/00/31/71/135003171.db2.gz CRTKLBLHQQEXBI-NWDGAFQWSA-N 1 2 238.331 0.884 20 30 BCEDLO C[C@H](C#N)C(=O)N1CC[NH2+][C@H](c2ccncc2)C1 ZINC000337643607 135021083 /nfs/dbraw/zinc/02/10/83/135021083.db2.gz HWBPZHTXFRAJJE-PWSUYJOCSA-N 1 2 244.298 0.714 20 30 BCEDLO C[C@H]1C[N@H+](Cc2cc(C#N)n(C)c2)C[C@@H](CO)O1 ZINC000248902942 135026274 /nfs/dbraw/zinc/02/62/74/135026274.db2.gz VVTGDAULWSDAHQ-GWCFXTLKSA-N 1 2 249.314 0.478 20 30 BCEDLO C[C@H]1C[N@@H+](Cc2cc(C#N)n(C)c2)C[C@@H](CO)O1 ZINC000248902942 135026276 /nfs/dbraw/zinc/02/62/76/135026276.db2.gz VVTGDAULWSDAHQ-GWCFXTLKSA-N 1 2 249.314 0.478 20 30 BCEDLO C=CCOCC[N@@H+]1C[C@@H](OC)C[C@H]1C(=O)OC ZINC000338992061 135050524 /nfs/dbraw/zinc/05/05/24/135050524.db2.gz DSQJHKPVOADGBF-QWRGUYRKSA-N 1 2 243.303 0.451 20 30 BCEDLO C=CCOCC[N@H+]1C[C@@H](OC)C[C@H]1C(=O)OC ZINC000338992061 135050525 /nfs/dbraw/zinc/05/05/25/135050525.db2.gz DSQJHKPVOADGBF-QWRGUYRKSA-N 1 2 243.303 0.451 20 30 BCEDLO CCNC(=O)NC(=O)[C@@H](C)[N@H+](C)C[C@H](C)C#N ZINC000250266738 135051381 /nfs/dbraw/zinc/05/13/81/135051381.db2.gz FNQFFKFWZWBQEF-RKDXNWHRSA-N 1 2 240.307 0.312 20 30 BCEDLO CCNC(=O)NC(=O)[C@@H](C)[N@@H+](C)C[C@H](C)C#N ZINC000250266738 135051383 /nfs/dbraw/zinc/05/13/83/135051383.db2.gz FNQFFKFWZWBQEF-RKDXNWHRSA-N 1 2 240.307 0.312 20 30 BCEDLO COC(=O)C1([NH2+]CCOCCC#N)CCCC1 ZINC000339054893 135054357 /nfs/dbraw/zinc/05/43/57/135054357.db2.gz PWJQFRJBMSABBB-UHFFFAOYSA-N 1 2 240.303 0.992 20 30 BCEDLO CCCNC(=O)[C@H](C)[N@H+](C)C[C@H](C)C#N ZINC000250573323 135054400 /nfs/dbraw/zinc/05/44/00/135054400.db2.gz ZHAAMPMPGQFEQJ-ZJUUUORDSA-N 1 2 211.309 0.993 20 30 BCEDLO CCCNC(=O)[C@H](C)[N@@H+](C)C[C@H](C)C#N ZINC000250573323 135054402 /nfs/dbraw/zinc/05/44/02/135054402.db2.gz ZHAAMPMPGQFEQJ-ZJUUUORDSA-N 1 2 211.309 0.993 20 30 BCEDLO N#C[C@@H]1CC[C@@H]([N@@H+]2CCc3nn[nH]c3C2)C1 ZINC000339120001 135060100 /nfs/dbraw/zinc/06/01/00/135060100.db2.gz VXBWTIDQZMVUDW-RKDXNWHRSA-N 1 2 217.276 0.855 20 30 BCEDLO N#C[C@@H]1CC[C@@H]([N@H+]2CCc3nn[nH]c3C2)C1 ZINC000339120001 135060103 /nfs/dbraw/zinc/06/01/03/135060103.db2.gz VXBWTIDQZMVUDW-RKDXNWHRSA-N 1 2 217.276 0.855 20 30 BCEDLO C=CCOCC[N@@H+]1CCOC[C@]12CCOC2 ZINC000339158337 135062683 /nfs/dbraw/zinc/06/26/83/135062683.db2.gz JHDCNOBCOJWBDR-GFCCVEGCSA-N 1 2 227.304 0.680 20 30 BCEDLO C=CCOCC[N@H+]1CCOC[C@]12CCOC2 ZINC000339158337 135062685 /nfs/dbraw/zinc/06/26/85/135062685.db2.gz JHDCNOBCOJWBDR-GFCCVEGCSA-N 1 2 227.304 0.680 20 30 BCEDLO Cn1cnnc1C[N@H+](C)[C@H]1CC[C@@H](C#N)C1 ZINC000339206042 135066207 /nfs/dbraw/zinc/06/62/07/135066207.db2.gz NVMBZLKFIYDQFA-ZJUUUORDSA-N 1 2 219.292 0.939 20 30 BCEDLO Cn1cnnc1C[N@@H+](C)[C@H]1CC[C@@H](C#N)C1 ZINC000339206042 135066209 /nfs/dbraw/zinc/06/62/09/135066209.db2.gz NVMBZLKFIYDQFA-ZJUUUORDSA-N 1 2 219.292 0.939 20 30 BCEDLO CC(C)(C#N)CC(=O)NCc1[nH]cc[nH+]1 ZINC000339274613 135068526 /nfs/dbraw/zinc/06/85/26/135068526.db2.gz WPOXNPZLQFXZRE-UHFFFAOYSA-N 1 2 206.249 0.966 20 30 BCEDLO CC(C)(C)[C@H](O)C[NH+]1CC(O)(CC#N)C1 ZINC000332079290 135079800 /nfs/dbraw/zinc/07/98/00/135079800.db2.gz YPASRWJKXYLDSS-SECBINFHSA-N 1 2 212.293 0.354 20 30 BCEDLO C[C@H](C#N)S(=O)(=O)N1C[C@@H](C)[NH+](C)[C@H](C)C1 ZINC000253199785 135124659 /nfs/dbraw/zinc/12/46/59/135124659.db2.gz APTRXYQOGBZBIN-OPRDCNLKSA-N 1 2 245.348 0.253 20 30 BCEDLO C#Cc1ccc(C[N@@H+]2CC(=O)N[C@H](C)C2)cc1 ZINC000295014789 135188279 /nfs/dbraw/zinc/18/82/79/135188279.db2.gz MMSLPHIVCBESKM-LLVKDONJSA-N 1 2 228.295 0.988 20 30 BCEDLO C#Cc1ccc(C[N@H+]2CC(=O)N[C@H](C)C2)cc1 ZINC000295014789 135188281 /nfs/dbraw/zinc/18/82/81/135188281.db2.gz MMSLPHIVCBESKM-LLVKDONJSA-N 1 2 228.295 0.988 20 30 BCEDLO C=CCNC(=O)[C@H](C)[NH+]1CC(O)(C2CC2)C1 ZINC000084377189 135215567 /nfs/dbraw/zinc/21/55/67/135215567.db2.gz TVYXSMWPWGENPL-VIFPVBQESA-N 1 2 224.304 0.134 20 30 BCEDLO CC[N@H+](C[C@@H](C)C#N)[C@@H](C)C(=O)NC(N)=O ZINC000042449463 135220838 /nfs/dbraw/zinc/22/08/38/135220838.db2.gz OKPCIXSBVHUAQS-YUMQZZPRSA-N 1 2 226.280 0.051 20 30 BCEDLO CC[N@@H+](C[C@@H](C)C#N)[C@@H](C)C(=O)NC(N)=O ZINC000042449463 135220840 /nfs/dbraw/zinc/22/08/40/135220840.db2.gz OKPCIXSBVHUAQS-YUMQZZPRSA-N 1 2 226.280 0.051 20 30 BCEDLO C[C@H](C#N)C(=O)N1CC[NH+](C2CC2)CC1 ZINC000044824657 135225984 /nfs/dbraw/zinc/22/59/84/135225984.db2.gz RBQDLRJHFQAUFO-SECBINFHSA-N 1 2 207.277 0.453 20 30 BCEDLO C=CCCO[C@@H](C)C(=O)N1CC[NH+](C)CC1 ZINC000341748414 135242439 /nfs/dbraw/zinc/24/24/39/135242439.db2.gz JRLNNFJKPMGNNE-NSHDSACASA-N 1 2 226.320 0.742 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@H+]1C[C@H]2CC[C@@H](C1)O2 ZINC000342072728 135247828 /nfs/dbraw/zinc/24/78/28/135247828.db2.gz HPRMHBAAKLSFLO-MXWKQRLJSA-N 1 2 224.304 0.540 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@@H+]1C[C@H]2CC[C@@H](C1)O2 ZINC000342072728 135247830 /nfs/dbraw/zinc/24/78/30/135247830.db2.gz HPRMHBAAKLSFLO-MXWKQRLJSA-N 1 2 224.304 0.540 20 30 BCEDLO Cn1cc(C[N@@H+]2CCCC[C@@H]2/C(N)=N/O)cn1 ZINC000079819087 135362618 /nfs/dbraw/zinc/36/26/18/135362618.db2.gz SJXYKWONMUAYGI-SNVBAGLBSA-N 1 2 237.307 0.521 20 30 BCEDLO Cn1cc(C[N@H+]2CCCC[C@@H]2/C(N)=N/O)cn1 ZINC000079819087 135362620 /nfs/dbraw/zinc/36/26/20/135362620.db2.gz SJXYKWONMUAYGI-SNVBAGLBSA-N 1 2 237.307 0.521 20 30 BCEDLO OCC#CCNc1cc[nH+]c(C2CC2)n1 ZINC000285803543 135371536 /nfs/dbraw/zinc/37/15/36/135371536.db2.gz YHRWASVRMIPGMP-UHFFFAOYSA-N 1 2 203.245 0.762 20 30 BCEDLO CC#CC[N@@H+]1CCC[C@@H](S(C)(=O)=O)CC1 ZINC000334387986 135384508 /nfs/dbraw/zinc/38/45/08/135384508.db2.gz QAGOUVYXKGSDGH-LLVKDONJSA-N 1 2 229.345 0.909 20 30 BCEDLO CC#CC[N@H+]1CCC[C@@H](S(C)(=O)=O)CC1 ZINC000334387986 135384509 /nfs/dbraw/zinc/38/45/09/135384509.db2.gz QAGOUVYXKGSDGH-LLVKDONJSA-N 1 2 229.345 0.909 20 30 BCEDLO CC#CC[N@@H+]1CCC[C@H](S(C)(=O)=O)CC1 ZINC000334387989 135385017 /nfs/dbraw/zinc/38/50/17/135385017.db2.gz QAGOUVYXKGSDGH-NSHDSACASA-N 1 2 229.345 0.909 20 30 BCEDLO CC#CC[N@H+]1CCC[C@H](S(C)(=O)=O)CC1 ZINC000334387989 135385019 /nfs/dbraw/zinc/38/50/19/135385019.db2.gz QAGOUVYXKGSDGH-NSHDSACASA-N 1 2 229.345 0.909 20 30 BCEDLO Cc1[nH+]c[nH]c1CNC(=O)c1c[nH]c(C#N)c1 ZINC000334406671 135393648 /nfs/dbraw/zinc/39/36/48/135393648.db2.gz KFIWDMXDICRKHC-UHFFFAOYSA-N 1 2 229.243 0.848 20 30 BCEDLO COCCN(C)C(=O)NCc1[nH+]ccn1C ZINC000330576342 135480618 /nfs/dbraw/zinc/48/06/18/135480618.db2.gz PCHFSZQXSZWPFS-UHFFFAOYSA-N 1 2 226.280 0.412 20 30 BCEDLO C=CCOCC[N@@H+](C)Cc1nncn1C ZINC000293436920 135665062 /nfs/dbraw/zinc/66/50/62/135665062.db2.gz BQHKXZHICHFCAS-UHFFFAOYSA-N 1 2 210.281 0.450 20 30 BCEDLO C=CCOCC[N@H+](C)Cc1nncn1C ZINC000293436920 135665063 /nfs/dbraw/zinc/66/50/63/135665063.db2.gz BQHKXZHICHFCAS-UHFFFAOYSA-N 1 2 210.281 0.450 20 30 BCEDLO CC#CCNC(=O)N1CC[C@@H](c2[nH+]ccn2C)C1 ZINC000335352503 136069841 /nfs/dbraw/zinc/06/98/41/136069841.db2.gz ZSOXURPQJSQINQ-LLVKDONJSA-N 1 2 246.314 0.942 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)[C@H](C)[NH+]1CCOCC1 ZINC000491749063 397867115 /nfs/dbraw/zinc/86/71/15/397867115.db2.gz SEWQDLNOTIILKG-MNOVXSKESA-N 1 2 224.304 0.187 20 30 BCEDLO N#CC1CN(C(=O)Cc2cn3c([nH+]2)CCCC3)C1 ZINC000593727930 397960978 /nfs/dbraw/zinc/96/09/78/397960978.db2.gz JPMJHJVRLQFQAS-UHFFFAOYSA-N 1 2 244.298 0.744 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CCn1cccn1 ZINC000491634169 398050409 /nfs/dbraw/zinc/05/04/09/398050409.db2.gz QVVJFBLHPRDBNU-NSHDSACASA-N 1 2 205.261 0.217 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CCn1cccn1 ZINC000491634169 398050412 /nfs/dbraw/zinc/05/04/12/398050412.db2.gz QVVJFBLHPRDBNU-NSHDSACASA-N 1 2 205.261 0.217 20 30 BCEDLO CCN(C[C@@H](C)C#N)C(=O)Cn1cc[nH+]c1 ZINC000079933986 398028274 /nfs/dbraw/zinc/02/82/74/398028274.db2.gz XCVZMKFXGCOIDY-JTQLQIEISA-N 1 2 220.276 0.891 20 30 BCEDLO C#CCN(CC#C)C(=O)[C@@H]1CCc2c[nH+]cn2C1 ZINC000491415773 398041973 /nfs/dbraw/zinc/04/19/73/398041973.db2.gz IKMWDIPECYVKEE-GFCCVEGCSA-N 1 2 241.294 0.541 20 30 BCEDLO C=C[C@@H]1OCC[C@H]1[NH2+][C@@H](CC)C(=O)OC ZINC000451597187 397978425 /nfs/dbraw/zinc/97/84/25/397978425.db2.gz HQZRFPXQNXXUDD-AEJSXWLSSA-N 1 2 213.277 0.871 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CCCSCC#N ZINC000491766101 398065154 /nfs/dbraw/zinc/06/51/54/398065154.db2.gz GJKTVJOXYADUCT-LLVKDONJSA-N 1 2 224.329 0.967 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CCCSCC#N ZINC000491766101 398065155 /nfs/dbraw/zinc/06/51/55/398065155.db2.gz GJKTVJOXYADUCT-LLVKDONJSA-N 1 2 224.329 0.967 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)/C=C/c1[nH]cc[nH+]1 ZINC000491789534 398069839 /nfs/dbraw/zinc/06/98/39/398069839.db2.gz VEUTXRMZWMTKLD-CYNONHLPSA-N 1 2 203.245 0.903 20 30 BCEDLO C#CCN(C)C(=O)N[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000491671277 398058635 /nfs/dbraw/zinc/05/86/35/398058635.db2.gz FOXIPIYKOSTUBW-VIFPVBQESA-N 1 2 232.287 0.542 20 30 BCEDLO C#CCN(C)C(=O)N[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000491671277 398058637 /nfs/dbraw/zinc/05/86/37/398058637.db2.gz FOXIPIYKOSTUBW-VIFPVBQESA-N 1 2 232.287 0.542 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)N(C)c1nccs1 ZINC000192238460 398107080 /nfs/dbraw/zinc/10/70/80/398107080.db2.gz GYBDGVCCRGXGAY-UHFFFAOYSA-N 1 2 223.301 0.671 20 30 BCEDLO C#CC[N@H+](C)CC(=O)N(C)c1nccs1 ZINC000192238460 398107082 /nfs/dbraw/zinc/10/70/82/398107082.db2.gz GYBDGVCCRGXGAY-UHFFFAOYSA-N 1 2 223.301 0.671 20 30 BCEDLO C#CC[N@@H+](C)Cc1cc(=O)n2[nH]ccc2n1 ZINC000192239427 398107370 /nfs/dbraw/zinc/10/73/70/398107370.db2.gz ICNDLYONODYBGW-UHFFFAOYSA-N 1 2 216.244 0.088 20 30 BCEDLO C#CC[N@H+](C)Cc1cc(=O)n2[nH]ccc2n1 ZINC000192239427 398107371 /nfs/dbraw/zinc/10/73/71/398107371.db2.gz ICNDLYONODYBGW-UHFFFAOYSA-N 1 2 216.244 0.088 20 30 BCEDLO C[C@H]1C[NH+](CCn2cnc(C#N)n2)C[C@H](C)O1 ZINC000313794886 398108455 /nfs/dbraw/zinc/10/84/55/398108455.db2.gz KJDAKTIABAXOLZ-UWVGGRQHSA-N 1 2 235.291 0.259 20 30 BCEDLO C=C(C)[C@@H](CO)[N@H+](C)Cc1n[nH]c(=O)o1 ZINC000660843810 409838094 /nfs/dbraw/zinc/83/80/94/409838094.db2.gz AZONMQQIRLWTQE-SSDOTTSWSA-N 1 2 213.237 0.144 20 30 BCEDLO C=C(C)[C@@H](CO)[N@@H+](C)Cc1n[nH]c(=O)o1 ZINC000660843810 409838102 /nfs/dbraw/zinc/83/81/02/409838102.db2.gz AZONMQQIRLWTQE-SSDOTTSWSA-N 1 2 213.237 0.144 20 30 BCEDLO C=CCn1cc(C(=O)N[C@H](C)c2[nH]cc[nH+]2)nn1 ZINC000655401998 410205638 /nfs/dbraw/zinc/20/56/38/410205638.db2.gz STWZZXOARSYUDW-MRVPVSSYSA-N 1 2 246.274 0.678 20 30 BCEDLO C#CC[N@@H+](C)[C@H](C)C(=O)Nc1cc(C)no1 ZINC000192225224 166160264 /nfs/dbraw/zinc/16/02/64/166160264.db2.gz VOYHTBRNLZGEEU-SECBINFHSA-N 1 2 221.260 0.875 20 30 BCEDLO C#CC[N@H+](C)[C@H](C)C(=O)Nc1cc(C)no1 ZINC000192225224 166160268 /nfs/dbraw/zinc/16/02/68/166160268.db2.gz VOYHTBRNLZGEEU-SECBINFHSA-N 1 2 221.260 0.875 20 30 BCEDLO C=CCC[C@@H](O)C[N@@H+]1CCn2cnnc2[C@H]1C ZINC000276720476 166296925 /nfs/dbraw/zinc/29/69/25/166296925.db2.gz AMSUFVLVJVWIFJ-GHMZBOCLSA-N 1 2 236.319 0.982 20 30 BCEDLO C=CCC[C@@H](O)C[N@H+]1CCn2cnnc2[C@H]1C ZINC000276720476 166296929 /nfs/dbraw/zinc/29/69/29/166296929.db2.gz AMSUFVLVJVWIFJ-GHMZBOCLSA-N 1 2 236.319 0.982 20 30 BCEDLO C=CC[NH+](CC=C)[C@H]1CCS(=O)(=O)C1 ZINC000171749105 166337980 /nfs/dbraw/zinc/33/79/80/166337980.db2.gz HPWFULZSHIXFDH-JTQLQIEISA-N 1 2 215.318 0.848 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)N[C@@](C)(C#N)C(C)C ZINC000192227028 411063524 /nfs/dbraw/zinc/06/35/24/411063524.db2.gz POHVFFHHOYLLAU-LBPRGKRZSA-N 1 2 221.304 0.606 20 30 BCEDLO C#CC[N@H+](C)CC(=O)N[C@@](C)(C#N)C(C)C ZINC000192227028 411063527 /nfs/dbraw/zinc/06/35/27/411063527.db2.gz POHVFFHHOYLLAU-LBPRGKRZSA-N 1 2 221.304 0.606 20 30 BCEDLO CC#CCNC(=O)Cc1cn2c([nH+]1)CCCC2 ZINC000651607877 411129689 /nfs/dbraw/zinc/12/96/89/411129689.db2.gz FAXGDVPQMUFJKV-UHFFFAOYSA-N 1 2 231.299 0.901 20 30 BCEDLO Cn1ccc(C[N@@H+]2CC[C@@](O)(CC#N)C2)n1 ZINC000592152490 411132432 /nfs/dbraw/zinc/13/24/32/411132432.db2.gz YDAHGHAPFPKFLB-NSHDSACASA-N 1 2 220.276 0.271 20 30 BCEDLO Cn1ccc(C[N@H+]2CC[C@@](O)(CC#N)C2)n1 ZINC000592152490 411132433 /nfs/dbraw/zinc/13/24/33/411132433.db2.gz YDAHGHAPFPKFLB-NSHDSACASA-N 1 2 220.276 0.271 20 30 BCEDLO N#Cc1csc(C[N@H+]2CCC[C@H](O)C2)n1 ZINC000356057617 411163167 /nfs/dbraw/zinc/16/31/67/411163167.db2.gz NMMNIAYSIUWURP-VIFPVBQESA-N 1 2 223.301 0.971 20 30 BCEDLO N#Cc1csc(C[N@@H+]2CCC[C@H](O)C2)n1 ZINC000356057617 411163170 /nfs/dbraw/zinc/16/31/70/411163170.db2.gz NMMNIAYSIUWURP-VIFPVBQESA-N 1 2 223.301 0.971 20 30 BCEDLO C=CCOCCNc1nc[nH+]c(N)c1OC ZINC000656155457 411186146 /nfs/dbraw/zinc/18/61/46/411186146.db2.gz WOLCJQTYVFOGMU-UHFFFAOYSA-N 1 2 224.264 0.682 20 30 BCEDLO C=CCOCCNc1[nH+]cnc(N)c1OC ZINC000656155457 411186148 /nfs/dbraw/zinc/18/61/48/411186148.db2.gz WOLCJQTYVFOGMU-UHFFFAOYSA-N 1 2 224.264 0.682 20 30 BCEDLO C=CCNC(=O)CNc1nc[nH+]c(C)c1OC ZINC000656153585 411188330 /nfs/dbraw/zinc/18/83/30/411188330.db2.gz XNYAYFPQHJYALT-UHFFFAOYSA-N 1 2 236.275 0.508 20 30 BCEDLO C[C@@H](C#N)CNC(=O)NCCn1cc[nH+]c1 ZINC000611613813 411224624 /nfs/dbraw/zinc/22/46/24/411224624.db2.gz PVRPXIDDOQZEFU-VIFPVBQESA-N 1 2 221.264 0.342 20 30 BCEDLO C=CCCC(=O)NC[C@H]1CN(C)CC[N@@H+]1C ZINC000264701058 411230001 /nfs/dbraw/zinc/23/00/01/411230001.db2.gz DEVOSTBHYREFTQ-NSHDSACASA-N 1 2 225.336 0.315 20 30 BCEDLO C=CCCC(=O)NC[C@H]1CN(C)CC[N@H+]1C ZINC000264701058 411230003 /nfs/dbraw/zinc/23/00/03/411230003.db2.gz DEVOSTBHYREFTQ-NSHDSACASA-N 1 2 225.336 0.315 20 30 BCEDLO C=CCCn1cc([C@H]2COCC[NH2+]2)nn1 ZINC000656453016 411275379 /nfs/dbraw/zinc/27/53/79/411275379.db2.gz RFVRQEMRRWHXIY-SNVBAGLBSA-N 1 2 208.265 0.515 20 30 BCEDLO C=CCNC(=O)NCC[N@H+]1C[C@@H](C)OC[C@H]1C ZINC000656544407 411299572 /nfs/dbraw/zinc/29/95/72/411299572.db2.gz ZQVOPFGVLIZSCR-GHMZBOCLSA-N 1 2 241.335 0.581 20 30 BCEDLO C=CCNC(=O)NCC[N@@H+]1C[C@@H](C)OC[C@H]1C ZINC000656544407 411299575 /nfs/dbraw/zinc/29/95/75/411299575.db2.gz ZQVOPFGVLIZSCR-GHMZBOCLSA-N 1 2 241.335 0.581 20 30 BCEDLO C=CC(C)(C)CNc1nc2c(cnn2C)c(N)[nH+]1 ZINC000450726423 411321708 /nfs/dbraw/zinc/32/17/08/411321708.db2.gz GDXATKDHYJDSEC-UHFFFAOYSA-N 1 2 246.318 1.570 20 30 BCEDLO CC#CC[C@H](CO)NC(=O)C[C@H](C)n1cc[nH+]c1 ZINC000652494532 411256031 /nfs/dbraw/zinc/25/60/31/411256031.db2.gz ONXJPPFDQLYTII-NWDGAFQWSA-N 1 2 249.314 0.725 20 30 BCEDLO C=C[C@H](CO)[NH2+][C@H](C)c1nnc(CC)[nH]1 ZINC000662168686 411371869 /nfs/dbraw/zinc/37/18/69/411371869.db2.gz QPLOEHHDSWHJSF-HTQZYQBOSA-N 1 2 210.281 0.565 20 30 BCEDLO C=CCCn1cc(C[N@@H+](C)[C@H](C)CO)nn1 ZINC000653589267 411426246 /nfs/dbraw/zinc/42/62/46/411426246.db2.gz DVCZXZNZANZVGG-SNVBAGLBSA-N 1 2 224.308 0.667 20 30 BCEDLO C=CCCn1cc(C[N@H+](C)[C@H](C)CO)nn1 ZINC000653589267 411426250 /nfs/dbraw/zinc/42/62/50/411426250.db2.gz DVCZXZNZANZVGG-SNVBAGLBSA-N 1 2 224.308 0.667 20 30 BCEDLO C=CCCn1cc(C[NH2+][C@H]2CC(=O)N(C)C2)nn1 ZINC000657341652 411468095 /nfs/dbraw/zinc/46/80/95/411468095.db2.gz HEGPFLCGEBSDFB-JTQLQIEISA-N 1 2 249.318 0.175 20 30 BCEDLO C=CC[NH+](CC=C)[C@H]1CON(CC)C1=O ZINC000659837760 411471067 /nfs/dbraw/zinc/47/10/67/411471067.db2.gz HMNMFFRWLFXEJA-JTQLQIEISA-N 1 2 210.277 0.823 20 30 BCEDLO CCNC(=O)C[NH2+]Cc1nc(C#N)cs1 ZINC000309053615 170064926 /nfs/dbraw/zinc/06/49/26/170064926.db2.gz SIRFSOOTFWBGIJ-UHFFFAOYSA-N 1 2 224.289 0.240 20 30 BCEDLO CCNC(=O)NC(=O)[C@H](C)[N@H+](CC)CCC#N ZINC000042454393 170077674 /nfs/dbraw/zinc/07/76/74/170077674.db2.gz FREKSESNUDIUPT-VIFPVBQESA-N 1 2 240.307 0.456 20 30 BCEDLO CCNC(=O)NC(=O)[C@H](C)[N@@H+](CC)CCC#N ZINC000042454393 170077675 /nfs/dbraw/zinc/07/76/75/170077675.db2.gz FREKSESNUDIUPT-VIFPVBQESA-N 1 2 240.307 0.456 20 30 BCEDLO CC#CC[N@H+](C)Cc1coc(S(N)(=O)=O)c1 ZINC000660643612 411611298 /nfs/dbraw/zinc/61/12/98/411611298.db2.gz ASADWPFXJGASOG-UHFFFAOYSA-N 1 2 242.300 0.382 20 30 BCEDLO CC#CC[N@@H+](C)Cc1coc(S(N)(=O)=O)c1 ZINC000660643612 411611299 /nfs/dbraw/zinc/61/12/99/411611299.db2.gz ASADWPFXJGASOG-UHFFFAOYSA-N 1 2 242.300 0.382 20 30 BCEDLO CC#CCNC(=O)N(C)Cc1c[nH+]c[nH]1 ZINC000660964539 411688869 /nfs/dbraw/zinc/68/88/69/411688869.db2.gz PIVXWICDUWAOOS-UHFFFAOYSA-N 1 2 206.249 0.574 20 30 BCEDLO CC#CCNC(=O)N(C)Cc1c[nH]c[nH+]1 ZINC000660964539 411688872 /nfs/dbraw/zinc/68/88/72/411688872.db2.gz PIVXWICDUWAOOS-UHFFFAOYSA-N 1 2 206.249 0.574 20 30 BCEDLO C=CC[N@H+](Cc1nc(=O)n(C)[nH]1)[C@H](C)COC ZINC000661240414 411741107 /nfs/dbraw/zinc/74/11/07/411741107.db2.gz OHYMMICLRUVMOU-SECBINFHSA-N 1 2 240.307 0.131 20 30 BCEDLO C=CC[N@@H+](Cc1nc(=O)n(C)[nH]1)[C@H](C)COC ZINC000661240414 411741109 /nfs/dbraw/zinc/74/11/09/411741109.db2.gz OHYMMICLRUVMOU-SECBINFHSA-N 1 2 240.307 0.131 20 30 BCEDLO CC[C@H](CC#N)[NH2+]CC(=O)Nc1ccon1 ZINC000594011803 411748076 /nfs/dbraw/zinc/74/80/76/411748076.db2.gz UWSIKKGLXJQYGN-MRVPVSSYSA-N 1 2 222.248 0.895 20 30 BCEDLO CCc1cc(NCCn2cnc(C#N)n2)nc[nH+]1 ZINC000588075320 411769643 /nfs/dbraw/zinc/76/96/43/411769643.db2.gz BBSOMWSQWNJLRU-UHFFFAOYSA-N 1 2 243.274 0.614 20 30 BCEDLO C=C[C@@H]1OCC[C@H]1CNc1nc(C)[nH+]c(N)n1 ZINC000631309795 411850789 /nfs/dbraw/zinc/85/07/89/411850789.db2.gz XAZHVLXEDJWIFC-IUCAKERBSA-N 1 2 235.291 0.187 20 30 BCEDLO C=C[C@@H]1OCC[C@H]1CNc1nc(N)nc(C)[nH+]1 ZINC000631309795 411850796 /nfs/dbraw/zinc/85/07/96/411850796.db2.gz XAZHVLXEDJWIFC-IUCAKERBSA-N 1 2 235.291 0.187 20 30 BCEDLO Cc1cc(NCCc2nnc(N)o2)c(C#N)c[nH+]1 ZINC000574314165 411941766 /nfs/dbraw/zinc/94/17/66/411941766.db2.gz CKYNLQALOBDFAP-UHFFFAOYSA-N 1 2 244.258 0.303 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1nc(CCC)no1 ZINC000662163848 412015167 /nfs/dbraw/zinc/01/51/67/412015167.db2.gz OEWLSRASDMPKFB-MRVPVSSYSA-N 1 2 211.265 0.659 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1nc(-c2ccco2)no1 ZINC000662163655 412015302 /nfs/dbraw/zinc/01/53/02/412015302.db2.gz HQXDLZNPCJTLGU-MRVPVSSYSA-N 1 2 235.243 0.966 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1nnnn1CCCC ZINC000662167673 412016490 /nfs/dbraw/zinc/01/64/90/412016490.db2.gz LLQZTNYOXRTDDG-SECBINFHSA-N 1 2 225.296 0.110 20 30 BCEDLO Cc1nc(N2CCC(C)(C#N)CC2)nc(N)[nH+]1 ZINC000601139358 411960440 /nfs/dbraw/zinc/96/04/40/411960440.db2.gz BNABXLAFZOCYGO-UHFFFAOYSA-N 1 2 232.291 0.892 20 30 BCEDLO Cc1nc(N)nc(N2CCC(C)(C#N)CC2)[nH+]1 ZINC000601139358 411960444 /nfs/dbraw/zinc/96/04/44/411960444.db2.gz BNABXLAFZOCYGO-UHFFFAOYSA-N 1 2 232.291 0.892 20 30 BCEDLO CC[C@H](C#N)NC(=O)[C@H]1CCc2[nH+]ccn2C1 ZINC000376938229 171219838 /nfs/dbraw/zinc/21/98/38/171219838.db2.gz XEFQKGKYSZEYAT-VHSXEESVSA-N 1 2 232.287 0.864 20 30 BCEDLO C=CC[C@@H](CO)Nc1nc(N(C)C)nc(C)[nH+]1 ZINC000358510916 412138313 /nfs/dbraw/zinc/13/83/13/412138313.db2.gz XJZUVKPDICWIQF-VIFPVBQESA-N 1 2 237.307 0.595 20 30 BCEDLO C=CC[C@@H](CO)Nc1nc(C)[nH+]c(N(C)C)n1 ZINC000358510916 412138316 /nfs/dbraw/zinc/13/83/16/412138316.db2.gz XJZUVKPDICWIQF-VIFPVBQESA-N 1 2 237.307 0.595 20 30 BCEDLO C=CC[C@H](CO)CNc1nc[nH+]c(N)c1Cl ZINC000336687012 412138744 /nfs/dbraw/zinc/13/87/44/412138744.db2.gz UWSKMPUHZVCIJT-ZETCQYMHSA-N 1 2 242.710 1.309 20 30 BCEDLO C=CC[C@H](CO)CNc1[nH+]cnc(N)c1Cl ZINC000336687012 412138750 /nfs/dbraw/zinc/13/87/50/412138750.db2.gz UWSKMPUHZVCIJT-ZETCQYMHSA-N 1 2 242.710 1.309 20 30 BCEDLO C[C@@H]1COCC[N@@H+]1CCNc1ccc(C#N)nn1 ZINC000611240782 412136038 /nfs/dbraw/zinc/13/60/38/412136038.db2.gz SOCQMDUOVLLFSG-SNVBAGLBSA-N 1 2 247.302 0.481 20 30 BCEDLO C[C@@H]1COCC[N@H+]1CCNc1ccc(C#N)nn1 ZINC000611240782 412136042 /nfs/dbraw/zinc/13/60/42/412136042.db2.gz SOCQMDUOVLLFSG-SNVBAGLBSA-N 1 2 247.302 0.481 20 30 BCEDLO Cc1cc(NC(=O)C[NH2+][C@H]2CCC[C@@H]2C#N)no1 ZINC000330845949 412354639 /nfs/dbraw/zinc/35/46/39/412354639.db2.gz OSDCUKHJKNPTTC-ZJUUUORDSA-N 1 2 248.286 1.203 20 30 BCEDLO Cn1cc[nH+]c1[C@@H]1CN(C(=O)CC#N)CCN1C ZINC000408396111 173064817 /nfs/dbraw/zinc/06/48/17/173064817.db2.gz XHCXURWGRWROQI-JTQLQIEISA-N 1 2 247.302 0.149 20 30 BCEDLO C[N@@H+]1CCO[C@H](CNc2cccnc2C#N)C1 ZINC000124164720 173108935 /nfs/dbraw/zinc/10/89/35/173108935.db2.gz BCIKAPGDYHNMGR-SNVBAGLBSA-N 1 2 232.287 0.696 20 30 BCEDLO C[N@H+]1CCO[C@H](CNc2cccnc2C#N)C1 ZINC000124164720 173108938 /nfs/dbraw/zinc/10/89/38/173108938.db2.gz BCIKAPGDYHNMGR-SNVBAGLBSA-N 1 2 232.287 0.696 20 30 BCEDLO CN1CC[C@@H]([N@H+](C)C[C@H](C#N)CCC#N)C1=O ZINC000352668731 173119481 /nfs/dbraw/zinc/11/94/81/173119481.db2.gz UPUGXFDOZNOJIF-WDEREUQCSA-N 1 2 234.303 0.592 20 30 BCEDLO CN1CC[C@@H]([N@@H+](C)C[C@H](C#N)CCC#N)C1=O ZINC000352668731 173119483 /nfs/dbraw/zinc/11/94/83/173119483.db2.gz UPUGXFDOZNOJIF-WDEREUQCSA-N 1 2 234.303 0.592 20 30 BCEDLO CNC(=O)CC[N@H+](C)Cc1nc(C#N)cs1 ZINC000356214341 173249072 /nfs/dbraw/zinc/24/90/72/173249072.db2.gz JFTAABOEMJSWJA-UHFFFAOYSA-N 1 2 238.316 0.583 20 30 BCEDLO CNC(=O)CC[N@@H+](C)Cc1nc(C#N)cs1 ZINC000356214341 173249075 /nfs/dbraw/zinc/24/90/75/173249075.db2.gz JFTAABOEMJSWJA-UHFFFAOYSA-N 1 2 238.316 0.583 20 30 BCEDLO CNC(=O)C[N@H+](C)Cc1ccc(F)c(C#N)c1 ZINC000229752789 173269863 /nfs/dbraw/zinc/26/98/63/173269863.db2.gz LIRIEVFTLHTIBX-UHFFFAOYSA-N 1 2 235.262 0.875 20 30 BCEDLO CNC(=O)C[N@@H+](C)Cc1ccc(F)c(C#N)c1 ZINC000229752789 173269866 /nfs/dbraw/zinc/26/98/66/173269866.db2.gz LIRIEVFTLHTIBX-UHFFFAOYSA-N 1 2 235.262 0.875 20 30 BCEDLO CNC(=O)[C@@H]1CCC[N@@H+]1Cc1ccc(C#N)o1 ZINC000092097869 173299177 /nfs/dbraw/zinc/29/91/77/173299177.db2.gz XOTDNKYYUHZALK-NSHDSACASA-N 1 2 233.271 0.862 20 30 BCEDLO CNC(=O)[C@@H]1CCC[N@H+]1Cc1ccc(C#N)o1 ZINC000092097869 173299178 /nfs/dbraw/zinc/29/91/78/173299178.db2.gz XOTDNKYYUHZALK-NSHDSACASA-N 1 2 233.271 0.862 20 30 BCEDLO COc1cc[nH+]c(Cn2cnc(C#N)n2)c1 ZINC000106587865 175361873 /nfs/dbraw/zinc/36/18/73/175361873.db2.gz FPNUVYGRFCTWPX-UHFFFAOYSA-N 1 2 215.216 0.602 20 30 BCEDLO C[C@@H]1CC(=O)NCC[N@@H+]1Cc1ccc(C#N)o1 ZINC000377887654 176048880 /nfs/dbraw/zinc/04/88/80/176048880.db2.gz GLQHAHTZELXRFP-SECBINFHSA-N 1 2 233.271 0.862 20 30 BCEDLO C[C@@H]1CC(=O)NCC[N@H+]1Cc1ccc(C#N)o1 ZINC000377887654 176048882 /nfs/dbraw/zinc/04/88/82/176048882.db2.gz GLQHAHTZELXRFP-SECBINFHSA-N 1 2 233.271 0.862 20 30 BCEDLO C[C@@H]1C[N@H+](Cc2ccc(C#N)cc2)CC(=O)N1 ZINC000294976363 176302770 /nfs/dbraw/zinc/30/27/70/176302770.db2.gz JKVKKPLJSVKNAG-SNVBAGLBSA-N 1 2 229.283 0.879 20 30 BCEDLO C[C@@H]1C[N@@H+](Cc2ccc(C#N)cc2)CC(=O)N1 ZINC000294976363 176302773 /nfs/dbraw/zinc/30/27/73/176302773.db2.gz JKVKKPLJSVKNAG-SNVBAGLBSA-N 1 2 229.283 0.879 20 30 BCEDLO C[C@@H]1C[N@H+](Cc2cccc(C#N)c2)CC(=O)N1 ZINC000294704590 176304732 /nfs/dbraw/zinc/30/47/32/176304732.db2.gz BMGHBKSQJINASA-SNVBAGLBSA-N 1 2 229.283 0.879 20 30 BCEDLO C[C@@H]1C[N@@H+](Cc2cccc(C#N)c2)CC(=O)N1 ZINC000294704590 176304733 /nfs/dbraw/zinc/30/47/33/176304733.db2.gz BMGHBKSQJINASA-SNVBAGLBSA-N 1 2 229.283 0.879 20 30 BCEDLO CN(C)C(=O)O[C@H]1CC[N@H+](CCC#N)C1 ZINC000497048575 226320848 /nfs/dbraw/zinc/32/08/48/226320848.db2.gz VHZFCYPWHKXXFS-VIFPVBQESA-N 1 2 211.265 0.673 20 30 BCEDLO CN(C)C(=O)O[C@H]1CC[N@@H+](CCC#N)C1 ZINC000497048575 226320849 /nfs/dbraw/zinc/32/08/49/226320849.db2.gz VHZFCYPWHKXXFS-VIFPVBQESA-N 1 2 211.265 0.673 20 30 BCEDLO C[C@@H](C#N)C[N@H+](C)C[C@H]1CN(C)C(=O)O1 ZINC000496238979 226300071 /nfs/dbraw/zinc/30/00/71/226300071.db2.gz WASGUEBBUXTSKT-IUCAKERBSA-N 1 2 211.265 0.528 20 30 BCEDLO C[C@@H](C#N)C[N@@H+](C)C[C@H]1CN(C)C(=O)O1 ZINC000496238979 226300072 /nfs/dbraw/zinc/30/00/72/226300072.db2.gz WASGUEBBUXTSKT-IUCAKERBSA-N 1 2 211.265 0.528 20 30 BCEDLO COCC#CC[N@@H+]1CCC[C@H](S(C)(=O)=O)C1 ZINC000680865738 487660150 /nfs/dbraw/zinc/66/01/50/487660150.db2.gz PRBQTIXUKVYQOL-NSHDSACASA-N 1 2 245.344 0.145 20 30 BCEDLO COCC#CC[N@H+]1CCC[C@H](S(C)(=O)=O)C1 ZINC000680865738 487660155 /nfs/dbraw/zinc/66/01/55/487660155.db2.gz PRBQTIXUKVYQOL-NSHDSACASA-N 1 2 245.344 0.145 20 30 BCEDLO C=C(C)[C@H](CO)[N@@H+]1CC[C@@H](S(C)(=O)=O)C1 ZINC000669697844 487692327 /nfs/dbraw/zinc/69/23/27/487692327.db2.gz QOYXXRPVWKGVDM-ZJUUUORDSA-N 1 2 233.333 0.042 20 30 BCEDLO C=C(C)[C@H](CO)[N@H+]1CC[C@@H](S(C)(=O)=O)C1 ZINC000669697844 487692333 /nfs/dbraw/zinc/69/23/33/487692333.db2.gz QOYXXRPVWKGVDM-ZJUUUORDSA-N 1 2 233.333 0.042 20 30 BCEDLO COCC#CC[N@@H+]1CCO[C@]2(CCCOC2)C1 ZINC000671696575 487695725 /nfs/dbraw/zinc/69/57/25/487695725.db2.gz PSLXGSQRYONTIA-CYBMUJFWSA-N 1 2 239.315 0.518 20 30 BCEDLO COCC#CC[N@H+]1CCO[C@]2(CCCOC2)C1 ZINC000671696575 487695730 /nfs/dbraw/zinc/69/57/30/487695730.db2.gz PSLXGSQRYONTIA-CYBMUJFWSA-N 1 2 239.315 0.518 20 30 BCEDLO C=C(C)[C@@H](CO)[N@H+]1CC(=O)N(C)[C@H](C)C1 ZINC000669700436 487697023 /nfs/dbraw/zinc/69/70/23/487697023.db2.gz HFWQWGVHWNUTBE-NXEZZACHSA-N 1 2 212.293 0.086 20 30 BCEDLO C=C(C)[C@@H](CO)[N@@H+]1CC(=O)N(C)[C@H](C)C1 ZINC000669700436 487697030 /nfs/dbraw/zinc/69/70/30/487697030.db2.gz HFWQWGVHWNUTBE-NXEZZACHSA-N 1 2 212.293 0.086 20 30 BCEDLO Cc1cc(NC[C@H](C)CO)c(C#N)c[nH+]1 ZINC000399236887 267300505 /nfs/dbraw/zinc/30/05/05/267300505.db2.gz HMLUYWUUJRLLCA-QMMMGPOBSA-N 1 2 205.261 0.724 20 30 BCEDLO Cc1cc(NCCNC(=O)C2CC2)c(C#N)c[nH+]1 ZINC000399399792 267300588 /nfs/dbraw/zinc/30/05/88/267300588.db2.gz WCDZNPCYEKQKJT-UHFFFAOYSA-N 1 2 244.298 0.622 20 30 BCEDLO Cc1cc(N[C@@H]2CC(=O)N(C)C2)c(C#N)c[nH+]1 ZINC000399377573 267300916 /nfs/dbraw/zinc/30/09/16/267300916.db2.gz MSZPLFQAUQGGSD-SNVBAGLBSA-N 1 2 230.271 0.326 20 30 BCEDLO COCC#CC[N@@H+]1CCO[C@@H](COC(C)C)C1 ZINC000681169378 487741871 /nfs/dbraw/zinc/74/18/71/487741871.db2.gz IAGHHINEJOISCY-CYBMUJFWSA-N 1 2 241.331 0.762 20 30 BCEDLO COCC#CC[N@H+]1CCO[C@@H](COC(C)C)C1 ZINC000681169378 487741876 /nfs/dbraw/zinc/74/18/76/487741876.db2.gz IAGHHINEJOISCY-CYBMUJFWSA-N 1 2 241.331 0.762 20 30 BCEDLO C=C[C@](C)(O)C(=O)NCc1ccc(N(C)C)[nH+]c1 ZINC000666248678 487770062 /nfs/dbraw/zinc/77/00/62/487770062.db2.gz FHEROLPQAVFZGD-ZDUSSCGKSA-N 1 2 249.314 0.701 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1CCOCC12CC2 ZINC000801981588 586284763 /nfs/dbraw/zinc/28/47/63/586284763.db2.gz YFNHATIJGWAQLL-SNVBAGLBSA-N 1 2 210.277 0.780 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1CCOCC12CC2 ZINC000801981588 586284766 /nfs/dbraw/zinc/28/47/66/586284766.db2.gz YFNHATIJGWAQLL-SNVBAGLBSA-N 1 2 210.277 0.780 20 30 BCEDLO C[C@H](Cc1c[nH+]c[nH]1)C(=O)N1CC(C#N)C1 ZINC000594365062 487839771 /nfs/dbraw/zinc/83/97/71/487839771.db2.gz SAKJVKKWFBVORC-MRVPVSSYSA-N 1 2 218.260 0.570 20 30 BCEDLO C[C@H](Cc1c[nH]c[nH+]1)C(=O)N1CC(C#N)C1 ZINC000594365062 487839778 /nfs/dbraw/zinc/83/97/78/487839778.db2.gz SAKJVKKWFBVORC-MRVPVSSYSA-N 1 2 218.260 0.570 20 30 BCEDLO CCN1CC[N@H+](CC#CCOC)C(C)(C)C1=O ZINC000681705876 487843647 /nfs/dbraw/zinc/84/36/47/487843647.db2.gz PLEYMXMKVSXTLC-UHFFFAOYSA-N 1 2 238.331 0.579 20 30 BCEDLO CCN1CC[N@@H+](CC#CCOC)C(C)(C)C1=O ZINC000681705876 487843651 /nfs/dbraw/zinc/84/36/51/487843651.db2.gz PLEYMXMKVSXTLC-UHFFFAOYSA-N 1 2 238.331 0.579 20 30 BCEDLO C[C@]1([NH2+]CCCSCC#N)CCOC1=O ZINC000309144642 631910568 /nfs/dbraw/zinc/91/05/68/631910568.db2.gz UTGBSDJJUQGIKV-JTQLQIEISA-N 1 2 228.317 0.928 20 30 BCEDLO Cn1c[nH+]c(CN2CCO[C@@H](C#N)C2)c1 ZINC000595315770 487864179 /nfs/dbraw/zinc/86/41/79/487864179.db2.gz DAAATUYKVKBNAE-JTQLQIEISA-N 1 2 206.249 0.144 20 30 BCEDLO C=C[C@](C)(O)C(=O)NC[C@H](C)Cn1cc[nH+]c1 ZINC000669017195 487878376 /nfs/dbraw/zinc/87/83/76/487878376.db2.gz AKUMUANDTKQPQE-JQWIXIFHSA-N 1 2 237.303 0.572 20 30 BCEDLO COCC#CC[N@@H+]1CCNC(=O)[C@@H]1CC(C)C ZINC000682087634 487907219 /nfs/dbraw/zinc/90/72/19/487907219.db2.gz IPPYAXWLAURTNJ-LBPRGKRZSA-N 1 2 238.331 0.483 20 30 BCEDLO COCC#CC[N@H+]1CCNC(=O)[C@@H]1CC(C)C ZINC000682087634 487907224 /nfs/dbraw/zinc/90/72/24/487907224.db2.gz IPPYAXWLAURTNJ-LBPRGKRZSA-N 1 2 238.331 0.483 20 30 BCEDLO COCC#CC[N@@H+]1CCNC(=O)[C@H]1CC(C)C ZINC000682087633 487907629 /nfs/dbraw/zinc/90/76/29/487907629.db2.gz IPPYAXWLAURTNJ-GFCCVEGCSA-N 1 2 238.331 0.483 20 30 BCEDLO COCC#CC[N@H+]1CCNC(=O)[C@H]1CC(C)C ZINC000682087633 487907631 /nfs/dbraw/zinc/90/76/31/487907631.db2.gz IPPYAXWLAURTNJ-GFCCVEGCSA-N 1 2 238.331 0.483 20 30 BCEDLO C[N@H+](CC(=O)NO)Cc1cccc(C#N)c1 ZINC000671995668 487922822 /nfs/dbraw/zinc/92/28/22/487922822.db2.gz ISZSNZBXKLUOPF-UHFFFAOYSA-N 1 2 219.244 0.495 20 30 BCEDLO C[N@@H+](CC(=O)NO)Cc1cccc(C#N)c1 ZINC000671995668 487922831 /nfs/dbraw/zinc/92/28/31/487922831.db2.gz ISZSNZBXKLUOPF-UHFFFAOYSA-N 1 2 219.244 0.495 20 30 BCEDLO C[C@H](C#N)CNC(=O)N[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000562264834 323014134 /nfs/dbraw/zinc/01/41/34/323014134.db2.gz NKIXQDLBSGWVSP-BDAKNGLRSA-N 1 2 247.302 0.726 20 30 BCEDLO C[C@H](C#N)CNC(=O)N[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000562264834 323014135 /nfs/dbraw/zinc/01/41/35/323014135.db2.gz NKIXQDLBSGWVSP-BDAKNGLRSA-N 1 2 247.302 0.726 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)c1cnccn1 ZINC000569643169 323035389 /nfs/dbraw/zinc/03/53/89/323035389.db2.gz ICCSORJGESOYHM-NSHDSACASA-N 1 2 233.275 0.050 20 30 BCEDLO C[C@@H](c1nnnn1C)[NH+]1CCC(CC#N)CC1 ZINC000527299139 323036873 /nfs/dbraw/zinc/03/68/73/323036873.db2.gz ZCZWCFXJCXVJIE-VIFPVBQESA-N 1 2 234.307 0.897 20 30 BCEDLO C#CC[N@@H+](C)[C@H](C)CS(=O)(=O)CC ZINC000113001945 323080969 /nfs/dbraw/zinc/08/09/69/323080969.db2.gz SVXLBWLVWOIMIA-SECBINFHSA-N 1 2 203.307 0.375 20 30 BCEDLO C#CC[N@H+](C)[C@H](C)CS(=O)(=O)CC ZINC000113001945 323080970 /nfs/dbraw/zinc/08/09/70/323080970.db2.gz SVXLBWLVWOIMIA-SECBINFHSA-N 1 2 203.307 0.375 20 30 BCEDLO C#CC[N@@H+](CC#CC)C[C@H](O)C(F)(F)F ZINC000491627055 323081391 /nfs/dbraw/zinc/08/13/91/323081391.db2.gz JPKQCDRNGYKKRS-VIFPVBQESA-N 1 2 219.206 0.868 20 30 BCEDLO C#CC[N@H+](CC#CC)C[C@H](O)C(F)(F)F ZINC000491627055 323081392 /nfs/dbraw/zinc/08/13/92/323081392.db2.gz JPKQCDRNGYKKRS-VIFPVBQESA-N 1 2 219.206 0.868 20 30 BCEDLO N#CCNC(=O)C[N@@H+]1CCC[C@H]1c1ccccn1 ZINC000531201690 323085204 /nfs/dbraw/zinc/08/52/04/323085204.db2.gz SFUSHANYIFHOCG-LBPRGKRZSA-N 1 2 244.298 0.858 20 30 BCEDLO N#CCNC(=O)C[N@H+]1CCC[C@H]1c1ccccn1 ZINC000531201690 323085205 /nfs/dbraw/zinc/08/52/05/323085205.db2.gz SFUSHANYIFHOCG-LBPRGKRZSA-N 1 2 244.298 0.858 20 30 BCEDLO C[C@H](CCC#N)[NH+]1CCN(C(=O)N(C)C)CC1 ZINC000563178380 323100242 /nfs/dbraw/zinc/10/02/42/323100242.db2.gz ZCFBIPYONNYPTK-LLVKDONJSA-N 1 2 238.335 0.978 20 30 BCEDLO C[C@H](C(=O)N[C@](C)(C#N)C[NH+](C)C)n1cccn1 ZINC000563219993 323104651 /nfs/dbraw/zinc/10/46/51/323104651.db2.gz CZLLXWFRJNPEMR-ZYHUDNBSSA-N 1 2 249.318 0.404 20 30 BCEDLO CC[C@@H]1C[N@H+](CC(=O)NCC#N)C[C@@H](C)O1 ZINC000252442900 323141370 /nfs/dbraw/zinc/14/13/70/323141370.db2.gz FDIVRTMWBUBMKC-NXEZZACHSA-N 1 2 225.292 0.125 20 30 BCEDLO CC[C@@H]1C[N@@H+](CC(=O)NCC#N)C[C@@H](C)O1 ZINC000252442900 323141371 /nfs/dbraw/zinc/14/13/71/323141371.db2.gz FDIVRTMWBUBMKC-NXEZZACHSA-N 1 2 225.292 0.125 20 30 BCEDLO CCCOCC(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000571450107 323145170 /nfs/dbraw/zinc/14/51/70/323145170.db2.gz QELPNJUAEZUWCE-LLVKDONJSA-N 1 2 227.308 0.373 20 30 BCEDLO C=CCN(CC=C)C(=O)[C@H](C)[NH+]1CCOCC1 ZINC000042245384 323245091 /nfs/dbraw/zinc/24/50/91/323245091.db2.gz JNFXHDOOWDKAAM-LBPRGKRZSA-N 1 2 238.331 0.908 20 30 BCEDLO CCC#C[C@H](C)[NH+]1CCN(C(=O)COC)CC1 ZINC000677048293 487958651 /nfs/dbraw/zinc/95/86/51/487958651.db2.gz UQOAQTVCEDUXQN-LBPRGKRZSA-N 1 2 238.331 0.579 20 30 BCEDLO C=CC[N@@H+](C)Cc1cc(=O)n2[nH]ccc2n1 ZINC000121515202 324014618 /nfs/dbraw/zinc/01/46/18/324014618.db2.gz VBUAWUATLASXSG-UHFFFAOYSA-N 1 2 218.260 0.640 20 30 BCEDLO C=CC[N@H+](C)Cc1cc(=O)n2[nH]ccc2n1 ZINC000121515202 324014620 /nfs/dbraw/zinc/01/46/20/324014620.db2.gz VBUAWUATLASXSG-UHFFFAOYSA-N 1 2 218.260 0.640 20 30 BCEDLO C#CC[NH+]1CCN(CN2C(=O)CC23CCC3)CC1 ZINC000490680006 324155069 /nfs/dbraw/zinc/15/50/69/324155069.db2.gz WZYNDUQDAAZWHK-UHFFFAOYSA-N 1 2 247.342 0.350 20 30 BCEDLO C#CC[NH+](CC#C)CC(=O)NC(C)(C)CC ZINC000076185890 325335330 /nfs/dbraw/zinc/33/53/30/325335330.db2.gz LYHDQQSVSSMFPK-UHFFFAOYSA-N 1 2 220.316 0.860 20 30 BCEDLO N#CCC[NH2+]Cc1ccc2c(c1)C(=O)NCC2 ZINC000567710376 326249384 /nfs/dbraw/zinc/24/93/84/326249384.db2.gz JVWXGSTXSRJSPN-UHFFFAOYSA-N 1 2 229.283 0.976 20 30 BCEDLO N#CCC[NH+]1CCC(N2CN=NC2=O)CC1 ZINC000567748017 326254512 /nfs/dbraw/zinc/25/45/12/326254512.db2.gz HQEJSKXSWGGIMF-UHFFFAOYSA-N 1 2 221.264 0.534 20 30 BCEDLO CC#CC[NH+]1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000157379469 326271504 /nfs/dbraw/zinc/27/15/04/326271504.db2.gz YADQOLJFZAHDTP-LBPRGKRZSA-N 1 2 236.315 0.333 20 30 BCEDLO Cc1cc(N[C@@H]2CC[S@@](=O)C2)c(C#N)c[nH+]1 ZINC000569096710 326387830 /nfs/dbraw/zinc/38/78/30/326387830.db2.gz MHSVMCAAXWVCGQ-QLJPJBMISA-N 1 2 235.312 0.617 20 30 BCEDLO N#CCC[NH2+]C[C@H]1CCCCS1(=O)=O ZINC000572993675 326423606 /nfs/dbraw/zinc/42/36/06/326423606.db2.gz NMDYWVRMQQAYEQ-SECBINFHSA-N 1 2 216.306 0.457 20 30 BCEDLO C=C[C@@](C)(O)C(=O)Nc1cc[nH+]c(C)c1 ZINC000668634867 488033999 /nfs/dbraw/zinc/03/39/99/488033999.db2.gz DSUIZQGARLLXCX-LLVKDONJSA-N 1 2 206.245 0.687 20 30 BCEDLO C#CCN(CC#N)C(=O)[C@H]1CCn2cc[nH+]c2C1 ZINC000491714685 488038844 /nfs/dbraw/zinc/03/88/44/488038844.db2.gz HDJNAEPUMNKGTC-NSHDSACASA-N 1 2 242.282 0.431 20 30 BCEDLO CCN(CC)C(=O)C[N@H+](C)CC#CCOC ZINC000677475928 488044854 /nfs/dbraw/zinc/04/48/54/488044854.db2.gz JELJDBBUEQRGGD-UHFFFAOYSA-N 1 2 226.320 0.436 20 30 BCEDLO CCN(CC)C(=O)C[N@@H+](C)CC#CCOC ZINC000677475928 488044861 /nfs/dbraw/zinc/04/48/61/488044861.db2.gz JELJDBBUEQRGGD-UHFFFAOYSA-N 1 2 226.320 0.436 20 30 BCEDLO C=CCCS(=O)(=O)N1CC[N@@H+](CC)[C@H](C)C1 ZINC000677151569 487984897 /nfs/dbraw/zinc/98/48/97/487984897.db2.gz FMVQUMJCXSIUCF-LLVKDONJSA-N 1 2 246.376 0.918 20 30 BCEDLO C=CCCS(=O)(=O)N1CC[N@H+](CC)[C@H](C)C1 ZINC000677151569 487984902 /nfs/dbraw/zinc/98/49/02/487984902.db2.gz FMVQUMJCXSIUCF-LLVKDONJSA-N 1 2 246.376 0.918 20 30 BCEDLO COCC#CC[N@@H+]1CCOC[C@H]1C1CC1 ZINC000677819693 488135530 /nfs/dbraw/zinc/13/55/30/488135530.db2.gz LAWCQQFTSRMMFI-LBPRGKRZSA-N 1 2 209.289 0.747 20 30 BCEDLO COCC#CC[N@H+]1CCOC[C@H]1C1CC1 ZINC000677819693 488135534 /nfs/dbraw/zinc/13/55/34/488135534.db2.gz LAWCQQFTSRMMFI-LBPRGKRZSA-N 1 2 209.289 0.747 20 30 BCEDLO COCC#CCN(C)Cc1[nH+]ccn1C ZINC000678084599 488193750 /nfs/dbraw/zinc/19/37/50/488193750.db2.gz WCOBSVMNAIJUNO-UHFFFAOYSA-N 1 2 207.277 0.502 20 30 BCEDLO C=C[C@@](C)(O)C(=O)N1CCC[C@H](n2cc[nH+]c2)C1 ZINC000668191613 488218755 /nfs/dbraw/zinc/21/87/55/488218755.db2.gz HKMDXTBGOWKIED-WCQYABFASA-N 1 2 249.314 0.984 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CC[C@@H](C)[C@H](F)C1 ZINC000679221925 488319863 /nfs/dbraw/zinc/31/98/63/488319863.db2.gz MEANYWIHEQQKKA-NXEZZACHSA-N 1 2 214.284 0.969 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CC[C@@H](C)[C@H](F)C1 ZINC000679221925 488319864 /nfs/dbraw/zinc/31/98/64/488319864.db2.gz MEANYWIHEQQKKA-NXEZZACHSA-N 1 2 214.284 0.969 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CC[C@H](C)[C@@H](F)C1 ZINC000679221931 488320010 /nfs/dbraw/zinc/32/00/10/488320010.db2.gz MEANYWIHEQQKKA-UWVGGRQHSA-N 1 2 214.284 0.969 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CC[C@H](C)[C@@H](F)C1 ZINC000679221931 488320012 /nfs/dbraw/zinc/32/00/12/488320012.db2.gz MEANYWIHEQQKKA-UWVGGRQHSA-N 1 2 214.284 0.969 20 30 BCEDLO CCC#C[C@H](C)[N@@H+]1CCO[C@H](C(=O)NC)C1 ZINC000679834593 488367256 /nfs/dbraw/zinc/36/72/56/488367256.db2.gz LHMYYYJLAZOILJ-QWRGUYRKSA-N 1 2 224.304 0.235 20 30 BCEDLO CCC#C[C@H](C)[N@H+]1CCO[C@H](C(=O)NC)C1 ZINC000679834593 488367257 /nfs/dbraw/zinc/36/72/57/488367257.db2.gz LHMYYYJLAZOILJ-QWRGUYRKSA-N 1 2 224.304 0.235 20 30 BCEDLO C=CCOCCNc1[nH+]cnc2c1cnn2C ZINC000301761321 490584805 /nfs/dbraw/zinc/58/48/05/490584805.db2.gz HMULKQWXMRLEJK-UHFFFAOYSA-N 1 2 233.275 0.978 20 30 BCEDLO C=C[C@](C)(O)C(=O)NCCCNc1cccc[nH+]1 ZINC000668896497 491059382 /nfs/dbraw/zinc/05/93/82/491059382.db2.gz VHDFGWKTMGEPFZ-ZDUSSCGKSA-N 1 2 249.314 0.937 20 30 BCEDLO CC(C)(C(=O)NCCCC#N)[NH+]1CCOCC1 ZINC000338182700 534328620 /nfs/dbraw/zinc/32/86/20/534328620.db2.gz WNQIMHWRJHJJAQ-UHFFFAOYSA-N 1 2 239.319 0.517 20 30 BCEDLO C=C(CC)C[N@@H+]1CCNC(=O)[C@H]1CC(=O)OC ZINC000358626894 534393525 /nfs/dbraw/zinc/39/35/25/534393525.db2.gz UFBXFZIBJCPFNU-SNVBAGLBSA-N 1 2 240.303 0.316 20 30 BCEDLO C=C(CC)C[N@H+]1CCNC(=O)[C@H]1CC(=O)OC ZINC000358626894 534393533 /nfs/dbraw/zinc/39/35/33/534393533.db2.gz UFBXFZIBJCPFNU-SNVBAGLBSA-N 1 2 240.303 0.316 20 30 BCEDLO C=C[C@@H](CO)NC(=O)Cc1cn2ccccc2[nH+]1 ZINC000356853265 534521595 /nfs/dbraw/zinc/52/15/95/534521595.db2.gz YQGQIKFXCBYUAL-JTQLQIEISA-N 1 2 245.282 0.540 20 30 BCEDLO C[C@@H](CC#N)C(=O)OCC[N@@H+]1CCO[C@@H](C)C1 ZINC000849853214 582867648 /nfs/dbraw/zinc/86/76/48/582867648.db2.gz WAJDPEGFJBYASM-QWRGUYRKSA-N 1 2 240.303 0.800 20 30 BCEDLO C[C@@H](CC#N)C(=O)OCC[N@H+]1CCO[C@@H](C)C1 ZINC000849853214 582867649 /nfs/dbraw/zinc/86/76/49/582867649.db2.gz WAJDPEGFJBYASM-QWRGUYRKSA-N 1 2 240.303 0.800 20 30 BCEDLO C[N@@H+]1CCO[C@H](C(=O)N[C@@]2(C#N)CC2(C)C)C1 ZINC000330301181 536439231 /nfs/dbraw/zinc/43/92/31/536439231.db2.gz IWYSLJAXVIXVDV-JOYOIKCWSA-N 1 2 237.303 0.966 20 30 BCEDLO C[N@H+]1CCO[C@H](C(=O)N[C@@]2(C#N)CC2(C)C)C1 ZINC000330301181 536439235 /nfs/dbraw/zinc/43/92/35/536439235.db2.gz IWYSLJAXVIXVDV-JOYOIKCWSA-N 1 2 237.303 0.966 20 30 BCEDLO C[N@@H+]1CCO[C@H](CNC(=O)[C@@]2(C)CCOC2)C1 ZINC000329699581 536442497 /nfs/dbraw/zinc/44/24/97/536442497.db2.gz ZEDCHFJKEBPOIP-PWSUYJOCSA-N 1 2 242.319 0.700 20 30 BCEDLO C[N@H+]1CCO[C@H](CNC(=O)[C@@]2(C)CCOC2)C1 ZINC000329699581 536442500 /nfs/dbraw/zinc/44/25/00/536442500.db2.gz ZEDCHFJKEBPOIP-PWSUYJOCSA-N 1 2 242.319 0.700 20 30 BCEDLO COC(=O)C[N@@H+]1CCCN([C@H](C)C#N)CC1 ZINC000371746839 536470888 /nfs/dbraw/zinc/47/08/88/536470888.db2.gz MJYKUBVNHAGLSX-SNVBAGLBSA-N 1 2 225.292 0.079 20 30 BCEDLO COC(=O)C[N@H+]1CCCN([C@H](C)C#N)CC1 ZINC000371746839 536470892 /nfs/dbraw/zinc/47/08/92/536470892.db2.gz MJYKUBVNHAGLSX-SNVBAGLBSA-N 1 2 225.292 0.079 20 30 BCEDLO C=CCOCC[NH+]1CCN(C(=O)OC)CC1 ZINC000495595006 526770421 /nfs/dbraw/zinc/77/04/21/526770421.db2.gz OAJUVJJEQRBYHG-UHFFFAOYSA-N 1 2 228.292 0.573 20 30 BCEDLO C#CCC[C@H](O)CNC(=O)/C=C/c1[nH]cc[nH+]1 ZINC000493560774 526753611 /nfs/dbraw/zinc/75/36/11/526753611.db2.gz STYHYLUZTGEBRD-PORFMDCZSA-N 1 2 233.271 0.313 20 30 BCEDLO C#CC[NH+](CC#C)Cc1cnc(N(C)C)nc1 ZINC000490914172 526847449 /nfs/dbraw/zinc/84/74/49/526847449.db2.gz GRUKSRWDXAVXGG-UHFFFAOYSA-N 1 2 228.299 0.611 20 30 BCEDLO C#CCN(CC#N)C(=O)C=Cc1c[nH]c[nH+]1 ZINC000491155994 526869293 /nfs/dbraw/zinc/86/92/93/526869293.db2.gz WTKAZEALNAQFLD-ARJAWSKDSA-N 1 2 214.228 0.408 20 30 BCEDLO C#CC[NH+]1CCC(CS(C)(=O)=O)CC1 ZINC000306163173 526937190 /nfs/dbraw/zinc/93/71/90/526937190.db2.gz JIPONBITHJRXSL-UHFFFAOYSA-N 1 2 215.318 0.376 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)N[C@@H]1CCn2cc[nH+]c2C1 ZINC000491814660 527204303 /nfs/dbraw/zinc/20/43/03/527204303.db2.gz KEMSBIVIBDNMNT-GHMZBOCLSA-N 1 2 246.314 0.861 20 30 BCEDLO C#C[C@@H]1COCCN1C(=O)/C=C/c1[nH]cc[nH+]1 ZINC000491450796 527294781 /nfs/dbraw/zinc/29/47/81/527294781.db2.gz CIUQNJXTTBUGMH-HMDXOVGESA-N 1 2 231.255 0.284 20 30 BCEDLO C#C[C@H](C)N(C)c1cc(N2CCOCC2)[nH+]cn1 ZINC000491773467 527334960 /nfs/dbraw/zinc/33/49/60/527334960.db2.gz VFKMERMHAABOKR-NSHDSACASA-N 1 2 246.314 0.771 20 30 BCEDLO C#C[C@H](C)N(C)c1cc(N2CCOCC2)nc[nH+]1 ZINC000491773467 527334962 /nfs/dbraw/zinc/33/49/62/527334962.db2.gz VFKMERMHAABOKR-NSHDSACASA-N 1 2 246.314 0.771 20 30 BCEDLO C#C[C@H](CC)NC(=O)C(C)(C)[NH+]1CCOCC1 ZINC000491047049 527347359 /nfs/dbraw/zinc/34/73/59/527347359.db2.gz SRQPNERFLNVLNC-LLVKDONJSA-N 1 2 238.331 0.625 20 30 BCEDLO CC[N@H+](CCNS(C)(=O)=O)C[C@H](C)C#N ZINC000332501943 535739749 /nfs/dbraw/zinc/73/97/49/535739749.db2.gz JCRLHXJICZMYDQ-SECBINFHSA-N 1 2 233.337 0.017 20 30 BCEDLO CC[N@@H+](CCNS(C)(=O)=O)C[C@H](C)C#N ZINC000332501943 535739755 /nfs/dbraw/zinc/73/97/55/535739755.db2.gz JCRLHXJICZMYDQ-SECBINFHSA-N 1 2 233.337 0.017 20 30 BCEDLO CCNC(=O)NC(=O)[C@H](C)[N@@H+](C)C[C@H](C)C#N ZINC000250266736 535792142 /nfs/dbraw/zinc/79/21/42/535792142.db2.gz FNQFFKFWZWBQEF-BDAKNGLRSA-N 1 2 240.307 0.312 20 30 BCEDLO CCNC(=O)NC(=O)[C@H](C)[N@H+](C)C[C@H](C)C#N ZINC000250266736 535792141 /nfs/dbraw/zinc/79/21/41/535792141.db2.gz FNQFFKFWZWBQEF-BDAKNGLRSA-N 1 2 240.307 0.312 20 30 BCEDLO COC(=O)[C@]12CCC[C@H]1C[N@H+](CC#N)C2 ZINC000374709309 536842127 /nfs/dbraw/zinc/84/21/27/536842127.db2.gz HRGPXLIJQVBUMJ-ONGXEEELSA-N 1 2 208.261 0.785 20 30 BCEDLO COC(=O)[C@]12CCC[C@H]1C[N@@H+](CC#N)C2 ZINC000374709309 536842133 /nfs/dbraw/zinc/84/21/33/536842133.db2.gz HRGPXLIJQVBUMJ-ONGXEEELSA-N 1 2 208.261 0.785 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1C[C@H]1COC(C)(C)O1 ZINC000852163328 583008345 /nfs/dbraw/zinc/00/83/45/583008345.db2.gz YXCKGHQQFMHYLU-MNOVXSKESA-N 1 2 225.288 0.472 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1C[C@H]1COC(C)(C)O1 ZINC000852163328 583008349 /nfs/dbraw/zinc/00/83/49/583008349.db2.gz YXCKGHQQFMHYLU-MNOVXSKESA-N 1 2 225.288 0.472 20 30 BCEDLO C=C[C@H](CO)[NH2+][C@H](C)c1nc(N)nc(Cl)n1 ZINC000852714411 583015762 /nfs/dbraw/zinc/01/57/62/583015762.db2.gz OFGMVPZKCABESG-PHDIDXHHSA-N 1 2 243.698 0.305 20 30 BCEDLO C#C[C@@H]([NH2+][C@@H](CC)C(=O)OC)C1CCOCC1 ZINC000853076772 588718626 /nfs/dbraw/zinc/71/86/26/588718626.db2.gz FBLYBDRXGWIVSO-NEPJUHHUSA-N 1 2 239.315 0.956 20 30 BCEDLO C#Cc1cccnc1NC[C@@H]1CN(C)CC[N@@H+]1C ZINC000853316062 588732242 /nfs/dbraw/zinc/73/22/42/588732242.db2.gz GNKKHDICBZAECV-CYBMUJFWSA-N 1 2 244.342 0.721 20 30 BCEDLO C#Cc1cccnc1NC[C@@H]1CN(C)CC[N@H+]1C ZINC000853316062 588732243 /nfs/dbraw/zinc/73/22/43/588732243.db2.gz GNKKHDICBZAECV-CYBMUJFWSA-N 1 2 244.342 0.721 20 30 BCEDLO Cc1[nH+]cc(C=NN2CCCC2=O)n1C ZINC000853326607 588733010 /nfs/dbraw/zinc/73/30/10/588733010.db2.gz GPVVSOOUDLQTMN-UHFFFAOYSA-N 1 2 206.249 0.685 20 30 BCEDLO O=C1N=NCN1N=Cc1c[nH+]c2n1CCC2 ZINC000853327652 588733210 /nfs/dbraw/zinc/73/32/10/588733210.db2.gz WIMAKCAFKIUTSE-UHFFFAOYSA-N 1 2 218.220 0.009 20 30 BCEDLO O=C1NCCCN1N=Cc1c[nH+]c2n1CCC2 ZINC000853329376 588733442 /nfs/dbraw/zinc/73/34/42/588733442.db2.gz HHNOERWODOZGBG-UHFFFAOYSA-N 1 2 233.275 0.579 20 30 BCEDLO Cn1[nH]ccc1=NN=Cc1c[nH+]c2n1CCC2 ZINC000853334848 588734219 /nfs/dbraw/zinc/73/42/19/588734219.db2.gz SLCCJUCFDBUNHQ-UHFFFAOYSA-N 1 2 230.275 0.431 20 30 BCEDLO C[C@@H](O)CN(C)N=Cc1c[nH+]c2n1CCC2 ZINC000853356693 588737686 /nfs/dbraw/zinc/73/76/86/588737686.db2.gz JKTOIHZTZFWJIR-SECBINFHSA-N 1 2 222.292 0.476 20 30 BCEDLO Cc1nnc(N=NCc2c[nH+]c3n2CCC3)n1C ZINC000853431414 588741847 /nfs/dbraw/zinc/74/18/47/588741847.db2.gz ZOXNLWFBXWQRGF-UHFFFAOYSA-N 1 2 245.290 0.712 20 30 BCEDLO C=CC[C@H]1CCC[N@@H+](Cn2ncn(C)c2=O)C1 ZINC000853537443 588748013 /nfs/dbraw/zinc/74/80/13/588748013.db2.gz YAOFPIAPPGCGJF-NSHDSACASA-N 1 2 236.319 0.827 20 30 BCEDLO C=CC[C@H]1CCC[N@H+](Cn2ncn(C)c2=O)C1 ZINC000853537443 588748014 /nfs/dbraw/zinc/74/80/14/588748014.db2.gz YAOFPIAPPGCGJF-NSHDSACASA-N 1 2 236.319 0.827 20 30 BCEDLO NC(=[NH+]OCCO)c1cccc(Cl)c1 ZINC000111997623 588777998 /nfs/dbraw/zinc/77/79/98/588777998.db2.gz XRWJMLMBYZSHPY-UHFFFAOYSA-N 1 2 214.652 0.969 20 30 BCEDLO Cc1nc(N)c(CNC(=O)C#CC(C)C)c[nH+]1 ZINC000854430697 588786889 /nfs/dbraw/zinc/78/68/89/588786889.db2.gz XNIADUGMGFREPP-UHFFFAOYSA-N 1 2 232.287 0.643 20 30 BCEDLO CC1(C)C[C@@]1(C#N)NC(=O)Cc1[nH]cc[nH+]1 ZINC000854532030 588790689 /nfs/dbraw/zinc/79/06/89/588790689.db2.gz RXFWAQALKWOYLT-NSHDSACASA-N 1 2 218.260 0.761 20 30 BCEDLO C#CC[C@@H](CO)NC(=O)[C@@H](C)Cc1c[nH+]c[nH]1 ZINC000854548590 588792930 /nfs/dbraw/zinc/79/29/30/588792930.db2.gz FSJNQTMSHGJMIB-UWVGGRQHSA-N 1 2 235.287 0.089 20 30 BCEDLO C#CC[C@@H](CO)NC(=O)[C@@H](C)Cc1c[nH]c[nH+]1 ZINC000854548590 588792931 /nfs/dbraw/zinc/79/29/31/588792931.db2.gz FSJNQTMSHGJMIB-UWVGGRQHSA-N 1 2 235.287 0.089 20 30 BCEDLO C#CC[C@H](CO)NC(=O)C[C@@H](C)n1cc[nH+]c1 ZINC000854550111 588793452 /nfs/dbraw/zinc/79/34/52/588793452.db2.gz OUMCVMYKDQQSIQ-GHMZBOCLSA-N 1 2 235.287 0.335 20 30 BCEDLO C#C[C@@](C)(CC)NC(=O)Cc1c[nH+]cn1C ZINC000854702394 588803564 /nfs/dbraw/zinc/80/35/64/588803564.db2.gz OTYDBNVYYQEVJT-LBPRGKRZSA-N 1 2 219.288 0.881 20 30 BCEDLO C=CC[C@@H]1CCN1C(=O)[C@H]1COCC[N@H+]1CC ZINC000890555307 582475465 /nfs/dbraw/zinc/47/54/65/582475465.db2.gz HRTPZDVBDNTLFV-VXGBXAGGSA-N 1 2 238.331 0.884 20 30 BCEDLO C=CC[C@@H]1CCN1C(=O)[C@H]1COCC[N@@H+]1CC ZINC000890555307 582475466 /nfs/dbraw/zinc/47/54/66/582475466.db2.gz HRTPZDVBDNTLFV-VXGBXAGGSA-N 1 2 238.331 0.884 20 30 BCEDLO CON=CC(=O)NCc1c(C)[nH+]c2ccccn21 ZINC000890852033 582580741 /nfs/dbraw/zinc/58/07/41/582580741.db2.gz NOQDURCXOAXZEG-UHFFFAOYSA-N 1 2 246.270 0.891 20 30 BCEDLO Cc1nccc(C=NNCCCn2cc[nH+]c2)n1 ZINC000848416415 582773094 /nfs/dbraw/zinc/77/30/94/582773094.db2.gz KOLXYNIYLANLJD-UHFFFAOYSA-N 1 2 244.302 0.995 20 30 BCEDLO C#C[C@H](NC(=O)Cn1cc[nH+]c1)C1CCOCC1 ZINC000856099923 588860501 /nfs/dbraw/zinc/86/05/01/588860501.db2.gz ILDTUHSLPLKVDZ-LBPRGKRZSA-N 1 2 247.298 0.428 20 30 BCEDLO Cn1c[nH+]c(CNC(=O)NCCCCC#N)c1 ZINC000892794988 582984431 /nfs/dbraw/zinc/98/44/31/582984431.db2.gz IPQRGJGLSNRVJM-UHFFFAOYSA-N 1 2 235.291 0.913 20 30 BCEDLO C#CCCN(CCOC)C(=O)CCc1[nH]cc[nH+]1 ZINC000856389875 588871008 /nfs/dbraw/zinc/87/10/08/588871008.db2.gz HCRCTTMDZJOWQN-UHFFFAOYSA-N 1 2 249.314 0.841 20 30 BCEDLO C#CCC[N@@H+](CCOC)Cc1nc(C)no1 ZINC000852748759 583016504 /nfs/dbraw/zinc/01/65/04/583016504.db2.gz GLKUSXMDVXQVAT-UHFFFAOYSA-N 1 2 223.276 0.850 20 30 BCEDLO C#CCC[N@H+](CCOC)Cc1nc(C)no1 ZINC000852748759 583016505 /nfs/dbraw/zinc/01/65/05/583016505.db2.gz GLKUSXMDVXQVAT-UHFFFAOYSA-N 1 2 223.276 0.850 20 30 BCEDLO C#C[C@](C)(CC)NC(=O)[C@H]1C[N@H+](C)CCO1 ZINC000854698307 583091278 /nfs/dbraw/zinc/09/12/78/583091278.db2.gz XBNMYCUXZRANGB-ZYHUDNBSSA-N 1 2 224.304 0.235 20 30 BCEDLO C#C[C@](C)(CC)NC(=O)[C@H]1C[N@@H+](C)CCO1 ZINC000854698307 583091280 /nfs/dbraw/zinc/09/12/80/583091280.db2.gz XBNMYCUXZRANGB-ZYHUDNBSSA-N 1 2 224.304 0.235 20 30 BCEDLO C#CCONC(=O)[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000855606920 583108294 /nfs/dbraw/zinc/10/82/94/583108294.db2.gz RPJOMLXGCJTHPI-QMMMGPOBSA-N 1 2 219.244 0.196 20 30 BCEDLO C#CCONC(=O)[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000855606920 583108295 /nfs/dbraw/zinc/10/82/95/583108295.db2.gz RPJOMLXGCJTHPI-QMMMGPOBSA-N 1 2 219.244 0.196 20 30 BCEDLO Cn1c[nH+]c(CNC(=O)NCC(C)(C)C#N)c1 ZINC000894114567 583309422 /nfs/dbraw/zinc/30/94/22/583309422.db2.gz ZREQXSKPDTZURJ-UHFFFAOYSA-N 1 2 235.291 0.769 20 30 BCEDLO Cc1[nH]c[nH+]c1C=NN1C(=O)[C@H](C)N(C)C1=O ZINC000857214967 588893931 /nfs/dbraw/zinc/89/39/31/588893931.db2.gz KZTXHWSDRYNYCZ-ZETCQYMHSA-N 1 2 235.247 0.335 20 30 BCEDLO C#CC[C@H]([NH2+]CCC[C@H]1CCO1)C(=O)OC ZINC000877583359 583337992 /nfs/dbraw/zinc/33/79/92/583337992.db2.gz PLHPWXPNAJUGEJ-QWRGUYRKSA-N 1 2 225.288 0.710 20 30 BCEDLO C=C[C@H](O)C(=O)OCc1cc(OC)cc(C)[nH+]1 ZINC000814548018 583358646 /nfs/dbraw/zinc/35/86/46/583358646.db2.gz LOVIVEKNLGXALN-NSHDSACASA-N 1 2 237.255 0.989 20 30 BCEDLO C#CCC[C@H](O)CNC(=O)C(C)(C)c1c[nH]c[nH+]1 ZINC000857223500 588895666 /nfs/dbraw/zinc/89/56/66/588895666.db2.gz SRKWIASZANOMMV-JTQLQIEISA-N 1 2 249.314 0.578 20 30 BCEDLO Cc1cnc(C[NH2+][C@H]2CCCN(O)C2=O)o1 ZINC000895157306 583607795 /nfs/dbraw/zinc/60/77/95/583607795.db2.gz ADAFVLHCFLROLW-QMMMGPOBSA-N 1 2 225.248 0.453 20 30 BCEDLO Cc1cc(C[NH2+][C@@H]2CCCN(O)C2=O)on1 ZINC000895156624 583608028 /nfs/dbraw/zinc/60/80/28/583608028.db2.gz FEZMKPHSEQFINW-SECBINFHSA-N 1 2 225.248 0.453 20 30 BCEDLO Cn1cc[nH+]c1CN=Nc1ncccn1 ZINC000727256078 583625427 /nfs/dbraw/zinc/62/54/27/583625427.db2.gz SKPFKOGVSPJZJQ-UHFFFAOYSA-N 1 2 202.221 0.656 20 30 BCEDLO C#CC[NH+]1CCN(c2ccncc2[N+](=O)[O-])CC1 ZINC000727431010 583650624 /nfs/dbraw/zinc/65/06/24/583650624.db2.gz JPIMHZWXMTYEGD-UHFFFAOYSA-N 1 2 246.270 0.745 20 30 BCEDLO C#CCNC(=O)CC[N@@H+]1Cc2ccncc2C1 ZINC000857882379 588920619 /nfs/dbraw/zinc/92/06/19/588920619.db2.gz SBJDCLGUYZXVDB-UHFFFAOYSA-N 1 2 229.283 0.537 20 30 BCEDLO C#CCNC(=O)CC[N@H+]1Cc2ccncc2C1 ZINC000857882379 588920621 /nfs/dbraw/zinc/92/06/21/588920621.db2.gz SBJDCLGUYZXVDB-UHFFFAOYSA-N 1 2 229.283 0.537 20 30 BCEDLO CC(C)(C)C#CC(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000857886057 588921294 /nfs/dbraw/zinc/92/12/94/588921294.db2.gz SLQUHAYVUJMSFL-JTQLQIEISA-N 1 2 231.299 0.974 20 30 BCEDLO C[C@@H](CCC#N)C[NH+]1CC(O)(c2ncnn2C)C1 ZINC000895618012 583697117 /nfs/dbraw/zinc/69/71/17/583697117.db2.gz CBRKXTDYFUUSTK-JTQLQIEISA-N 1 2 249.318 0.258 20 30 BCEDLO N#C[C@H]1CCC[C@@H]([NH2+][C@H]2CCOC2=O)C1 ZINC000895805012 583732336 /nfs/dbraw/zinc/73/23/36/583732336.db2.gz YURQSCBRGBSERU-AEJSXWLSSA-N 1 2 208.261 0.974 20 30 BCEDLO C#CCO[C@H](C)C(=O)N[C@H]1CCn2c[nH+]cc21 ZINC000857977970 588927060 /nfs/dbraw/zinc/92/70/60/588927060.db2.gz KARJLLXJKPAAMW-ZJUUUORDSA-N 1 2 233.271 0.482 20 30 BCEDLO C=C[C@H](O)C(=O)N1CCNc2[nH+]cc(C)cc21 ZINC000858000780 588930692 /nfs/dbraw/zinc/93/06/92/588930692.db2.gz LVTHTFQBBOGRRU-JTQLQIEISA-N 1 2 233.271 0.695 20 30 BCEDLO C#CCSCC(=O)NCc1[nH]c[nH+]c1C ZINC000896801134 583835014 /nfs/dbraw/zinc/83/50/14/583835014.db2.gz NAIRGLCSZAYEOC-UHFFFAOYSA-N 1 2 223.301 0.701 20 30 BCEDLO C#CCCCNC(=O)NC[C@@H]1COCC[N@H+]1C ZINC000858258009 588940625 /nfs/dbraw/zinc/94/06/25/588940625.db2.gz UBXRPDYACHOHHZ-LLVKDONJSA-N 1 2 239.319 0.030 20 30 BCEDLO C#CCCCNC(=O)NC[C@@H]1COCC[N@@H+]1C ZINC000858258009 588940626 /nfs/dbraw/zinc/94/06/26/588940626.db2.gz UBXRPDYACHOHHZ-LLVKDONJSA-N 1 2 239.319 0.030 20 30 BCEDLO C#CC1(O)CN(c2nc(C)[nH+]c3c2CCCC3)C1 ZINC000897342475 583925953 /nfs/dbraw/zinc/92/59/53/583925953.db2.gz XLYNPVLZZSWYQP-UHFFFAOYSA-N 1 2 243.310 0.848 20 30 BCEDLO COCC[N@H+](CCC#N)CCC(=O)N(C)OC ZINC000788021403 583934861 /nfs/dbraw/zinc/93/48/61/583934861.db2.gz CDPPOAIPNMXEKU-UHFFFAOYSA-N 1 2 243.307 0.258 20 30 BCEDLO COCC[N@@H+](CCC#N)CCC(=O)N(C)OC ZINC000788021403 583934864 /nfs/dbraw/zinc/93/48/64/583934864.db2.gz CDPPOAIPNMXEKU-UHFFFAOYSA-N 1 2 243.307 0.258 20 30 BCEDLO C[C@H](C#N)CN(C(=O)[C@H](O)c1c[nH+]c[nH]1)C1CC1 ZINC000866947878 583965965 /nfs/dbraw/zinc/96/59/65/583965965.db2.gz SIPDMZUFXUQKMU-LDYMZIIASA-N 1 2 248.286 0.594 20 30 BCEDLO C[N@@H+]1CCC[C@@H]1c1cc(C(=O)NCCC#N)[nH]n1 ZINC000897591119 584023280 /nfs/dbraw/zinc/02/32/80/584023280.db2.gz MVMFVSSAKRPQLP-LLVKDONJSA-N 1 2 247.302 0.820 20 30 BCEDLO C[N@H+]1CCC[C@@H]1c1cc(C(=O)NCCC#N)[nH]n1 ZINC000897591119 584023281 /nfs/dbraw/zinc/02/32/81/584023281.db2.gz MVMFVSSAKRPQLP-LLVKDONJSA-N 1 2 247.302 0.820 20 30 BCEDLO C[N@@H+]1CCC[C@@H]1c1cc(C(=O)NCCC#N)n[nH]1 ZINC000897591119 584023283 /nfs/dbraw/zinc/02/32/83/584023283.db2.gz MVMFVSSAKRPQLP-LLVKDONJSA-N 1 2 247.302 0.820 20 30 BCEDLO C[N@H+]1CCC[C@@H]1c1cc(C(=O)NCCC#N)n[nH]1 ZINC000897591119 584023285 /nfs/dbraw/zinc/02/32/85/584023285.db2.gz MVMFVSSAKRPQLP-LLVKDONJSA-N 1 2 247.302 0.820 20 30 BCEDLO C[C@H]1C[N@H+](Cc2nc(C#N)cs2)C[C@@H]1O ZINC000897679208 584037520 /nfs/dbraw/zinc/03/75/20/584037520.db2.gz IPNWTNWNGRCOSG-CBAPKCEASA-N 1 2 223.301 0.827 20 30 BCEDLO C[C@H]1C[N@@H+](Cc2nc(C#N)cs2)C[C@@H]1O ZINC000897679208 584037522 /nfs/dbraw/zinc/03/75/22/584037522.db2.gz IPNWTNWNGRCOSG-CBAPKCEASA-N 1 2 223.301 0.827 20 30 BCEDLO C=CCCn1cc(C[NH2+][C@@]2(C)CCNC2=O)nn1 ZINC000897870104 584055877 /nfs/dbraw/zinc/05/58/77/584055877.db2.gz XLPVAASVEINFQM-LBPRGKRZSA-N 1 2 249.318 0.222 20 30 BCEDLO C#CCSCC(=O)N[C@H]1CCn2c[nH+]cc2C1 ZINC000898098782 584085829 /nfs/dbraw/zinc/08/58/29/584085829.db2.gz CXRVDBOGBLMCTD-JTQLQIEISA-N 1 2 249.339 0.681 20 30 BCEDLO C#CC1CCN(C(=O)NCc2cn(C)c[nH+]2)CC1 ZINC000898615758 584147064 /nfs/dbraw/zinc/14/70/64/584147064.db2.gz KZZXIGDDHRRIRT-UHFFFAOYSA-N 1 2 246.314 0.975 20 30 BCEDLO C#C[C@@H]1CCCN(C(=O)NCc2cn(C)c[nH+]2)C1 ZINC000898615189 584147323 /nfs/dbraw/zinc/14/73/23/584147323.db2.gz CLCISRLBVXGANI-LLVKDONJSA-N 1 2 246.314 0.975 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)NCc1cn(C)c[nH+]1 ZINC000898620609 584147958 /nfs/dbraw/zinc/14/79/58/584147958.db2.gz PSULKYKJKWYYTK-SECBINFHSA-N 1 2 220.276 0.583 20 30 BCEDLO C=C1C[NH+](C[C@H](O)CC2(O)CCOCC2)C1 ZINC000899900668 584249643 /nfs/dbraw/zinc/24/96/43/584249643.db2.gz RBUIJDZRYSOJBZ-LLVKDONJSA-N 1 2 227.304 0.151 20 30 BCEDLO C=CCSCCNC(=O)Cc1c[nH]c[nH+]1 ZINC000900414723 584305880 /nfs/dbraw/zinc/30/58/80/584305880.db2.gz KDSIPSNRJTZMPC-UHFFFAOYSA-N 1 2 225.317 0.988 20 30 BCEDLO C=CCSCCNC(=O)Cc1c[nH+]c[nH]1 ZINC000900414723 584305881 /nfs/dbraw/zinc/30/58/81/584305881.db2.gz KDSIPSNRJTZMPC-UHFFFAOYSA-N 1 2 225.317 0.988 20 30 BCEDLO Cc1cn(C(C)(C)C(=O)N(C)CC#N)c[nH+]1 ZINC000900452556 584312765 /nfs/dbraw/zinc/31/27/65/584312765.db2.gz OSKNURXPHORDQK-UHFFFAOYSA-N 1 2 220.276 0.909 20 30 BCEDLO C#Cc1cnc(NC[C@@H]2COCC[N@H+]2C)nc1 ZINC000858770791 588976446 /nfs/dbraw/zinc/97/64/46/588976446.db2.gz OUNAAUCQJIWZKD-LLVKDONJSA-N 1 2 232.287 0.200 20 30 BCEDLO C#Cc1cnc(NC[C@@H]2COCC[N@@H+]2C)nc1 ZINC000858770791 588976448 /nfs/dbraw/zinc/97/64/48/588976448.db2.gz OUNAAUCQJIWZKD-LLVKDONJSA-N 1 2 232.287 0.200 20 30 BCEDLO C=C[C@H](O)C(=O)NCc1[nH]c(C)c(C)[nH+]1 ZINC000900996401 584375222 /nfs/dbraw/zinc/37/52/22/584375222.db2.gz CLQZBKFJOUWBPI-QMMMGPOBSA-N 1 2 209.249 0.190 20 30 BCEDLO CC#CCNC(=O)/C=C(\C)C[NH+]1CCOCC1 ZINC000901261528 584417413 /nfs/dbraw/zinc/41/74/13/584417413.db2.gz SQVJUHHNPADAFP-ZRDIBKRKSA-N 1 2 236.315 0.404 20 30 BCEDLO C#CCCOC(=O)N1CC[NH+](CCOC)CC1 ZINC000858887477 588982106 /nfs/dbraw/zinc/98/21/06/588982106.db2.gz QNGRAKWOZJJCOX-UHFFFAOYSA-N 1 2 240.303 0.410 20 30 BCEDLO Cc1[nH]c[nH+]c1C=NN[C@@H]1CCCC[C@H]1O ZINC000901339761 584427515 /nfs/dbraw/zinc/42/75/15/584427515.db2.gz YDQDWNKGHLRWBY-MWLCHTKSSA-N 1 2 222.292 0.945 20 30 BCEDLO C#CCCOC(=O)N[C@H](C)C[NH+]1CCOCC1 ZINC000858902220 588983778 /nfs/dbraw/zinc/98/37/78/588983778.db2.gz CHKSGBODVASFRW-LLVKDONJSA-N 1 2 240.303 0.457 20 30 BCEDLO CCn1c[nH+]cc1/C=C/C(=O)c1cnnn1C ZINC000901511173 584457071 /nfs/dbraw/zinc/45/70/71/584457071.db2.gz PUCZVDUBULWCGQ-SNAWJCMRSA-N 1 2 231.259 0.928 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)CN1CC[C@@H](CCOC)C1=O ZINC000902243190 584545729 /nfs/dbraw/zinc/54/57/29/584545729.db2.gz JZXAHXGPVZHIQI-RYUDHWBXSA-N 1 2 238.331 0.782 20 30 BCEDLO C#C[C@H](C)[N@H+](C)CN1CC[C@@H](CCOC)C1=O ZINC000902243190 584545730 /nfs/dbraw/zinc/54/57/30/584545730.db2.gz JZXAHXGPVZHIQI-RYUDHWBXSA-N 1 2 238.331 0.782 20 30 BCEDLO C#CCCOC(=O)N[C@H](C)[C@H]1C[N@H+](C)CCO1 ZINC000859073314 588996980 /nfs/dbraw/zinc/99/69/80/588996980.db2.gz VVSNRXTUXIEXHT-GHMZBOCLSA-N 1 2 240.303 0.455 20 30 BCEDLO C#CCCOC(=O)N[C@H](C)[C@H]1C[N@@H+](C)CCO1 ZINC000859073314 588996982 /nfs/dbraw/zinc/99/69/82/588996982.db2.gz VVSNRXTUXIEXHT-GHMZBOCLSA-N 1 2 240.303 0.455 20 30 BCEDLO C=CCn1cc(CNCc2cn(CC)c[nH+]2)nn1 ZINC000902608030 584642406 /nfs/dbraw/zinc/64/24/06/584642406.db2.gz SZUOXUWJNJLBFR-UHFFFAOYSA-N 1 2 246.318 0.970 20 30 BCEDLO CO[C@H](C)C(N)=[NH+]OCc1cc(C#N)ccn1 ZINC000902717865 584658063 /nfs/dbraw/zinc/65/80/63/584658063.db2.gz WINKMSJKSOJHGS-MRVPVSSYSA-N 1 2 234.259 0.987 20 30 BCEDLO C#C[C@H]([NH2+][C@H](C)c1cn(C)nn1)[C@H]1CCCO1 ZINC000902958804 584706069 /nfs/dbraw/zinc/70/60/69/584706069.db2.gz ULAKXVYLFHXBBP-JFGNBEQYSA-N 1 2 234.303 0.647 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)Nc1c[nH]ccc1=O ZINC000732069813 584933410 /nfs/dbraw/zinc/93/34/10/584933410.db2.gz UJBQAIJKKPHBPM-NSHDSACASA-N 1 2 245.282 0.411 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1c[nH]ccc1=O ZINC000732069813 584933411 /nfs/dbraw/zinc/93/34/11/584933411.db2.gz UJBQAIJKKPHBPM-NSHDSACASA-N 1 2 245.282 0.411 20 30 BCEDLO C#CC[NH+]1CCN([C@@H](C#N)C(C)C)CC1 ZINC000732203672 584934663 /nfs/dbraw/zinc/93/46/63/584934663.db2.gz DRTGLCIVRRMLGD-LBPRGKRZSA-N 1 2 205.305 0.785 20 30 BCEDLO Cn1nncc1NN=Cc1cccc2[nH+]ccn21 ZINC000814983043 584972077 /nfs/dbraw/zinc/97/20/77/584972077.db2.gz ACGZJSPNFDRZQI-UHFFFAOYSA-N 1 2 241.258 0.909 20 30 BCEDLO Cn1nncc1N=NCc1cccc2[nH+]ccn21 ZINC000814983043 584972078 /nfs/dbraw/zinc/97/20/78/584972078.db2.gz ACGZJSPNFDRZQI-UHFFFAOYSA-N 1 2 241.258 0.909 20 30 BCEDLO C#CCNC(=O)C[N@H+]1CCc2ccc(O)cc2C1 ZINC000738325095 585042591 /nfs/dbraw/zinc/04/25/91/585042591.db2.gz ZZLQQEVFEXUHJU-UHFFFAOYSA-N 1 2 244.294 0.500 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1CCc2ccc(O)cc2C1 ZINC000738325095 585042592 /nfs/dbraw/zinc/04/25/92/585042592.db2.gz ZZLQQEVFEXUHJU-UHFFFAOYSA-N 1 2 244.294 0.500 20 30 BCEDLO CCC(CC)NC(=O)[C@@H](C)O[NH+]=C(N)CCO ZINC000121340639 585064922 /nfs/dbraw/zinc/06/49/22/585064922.db2.gz KKKINYWONUJOHY-MRVPVSSYSA-N 1 2 245.323 0.351 20 30 BCEDLO C#CC[C@H]([NH2+]C[C@H](C)COC)C(=O)OC ZINC000839168203 585095882 /nfs/dbraw/zinc/09/58/82/585095882.db2.gz IWIGEDFOSDCAGD-UWVGGRQHSA-N 1 2 213.277 0.423 20 30 BCEDLO C#CC[C@H]([NH2+][C@@H]1C[C@@H](C)O[C@@H]1C)C(=O)OC ZINC000839170028 585095994 /nfs/dbraw/zinc/09/59/94/585095994.db2.gz VMYYRRSAGOCKEG-CHWFTXMASA-N 1 2 225.288 0.707 20 30 BCEDLO C#CC[C@H]([NH2+][C@@H]1C[C@H](C)O[C@H]1C)C(=O)OC ZINC000839170031 585096130 /nfs/dbraw/zinc/09/61/30/585096130.db2.gz VMYYRRSAGOCKEG-XWLWVQCSSA-N 1 2 225.288 0.707 20 30 BCEDLO C#CC[C@@H]([NH2+][C@H](C)C1CCOCC1)C(=O)OC ZINC000839170419 585096435 /nfs/dbraw/zinc/09/64/35/585096435.db2.gz YYVTZZFCZBAMSM-ZYHUDNBSSA-N 1 2 239.315 0.956 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1Cc1ccn(C)c(=O)c1 ZINC000839196882 585098972 /nfs/dbraw/zinc/09/89/72/585098972.db2.gz UTDYOEXOWPIUJE-LBPRGKRZSA-N 1 2 232.283 0.219 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1Cc1ccn(C)c(=O)c1 ZINC000839196882 585098973 /nfs/dbraw/zinc/09/89/73/585098973.db2.gz UTDYOEXOWPIUJE-LBPRGKRZSA-N 1 2 232.283 0.219 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CCC(=O)C1CC1 ZINC000839199139 585099057 /nfs/dbraw/zinc/09/90/57/585099057.db2.gz BLHPFRKWZFVAPU-NSHDSACASA-N 1 2 207.273 0.690 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CCC(=O)C1CC1 ZINC000839199139 585099058 /nfs/dbraw/zinc/09/90/58/585099058.db2.gz BLHPFRKWZFVAPU-NSHDSACASA-N 1 2 207.273 0.690 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)Nc1cn(C)nc1C ZINC000741219717 585111413 /nfs/dbraw/zinc/11/14/13/585111413.db2.gz PUUSBPAKCOCXQD-LBPRGKRZSA-N 1 2 246.314 0.765 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1cn(C)nc1C ZINC000741219717 585111414 /nfs/dbraw/zinc/11/14/14/585111414.db2.gz PUUSBPAKCOCXQD-LBPRGKRZSA-N 1 2 246.314 0.765 20 30 BCEDLO C#CCC[NH+]1CCN(S(=O)(=O)C2CC2)CC1 ZINC000742282130 585124316 /nfs/dbraw/zinc/12/43/16/585124316.db2.gz MLLHCRKZRJGPFN-UHFFFAOYSA-N 1 2 242.344 0.120 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@H](C)C(F)(F)F)CC1 ZINC000742671563 585129693 /nfs/dbraw/zinc/12/96/93/585129693.db2.gz WOCIEXUDCOSQHP-VIFPVBQESA-N 1 2 248.248 0.962 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NC[C@](C)(O)CC ZINC000743760405 585139239 /nfs/dbraw/zinc/13/92/39/585139239.db2.gz LTUIFLSPLSBCQS-WCQYABFASA-N 1 2 238.331 0.361 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NC[C@](C)(O)CC ZINC000743760405 585139240 /nfs/dbraw/zinc/13/92/40/585139240.db2.gz LTUIFLSPLSBCQS-WCQYABFASA-N 1 2 238.331 0.361 20 30 BCEDLO CC#CCN1CC[NH+](CC[S@](C)=O)CC1 ZINC000746472889 585168219 /nfs/dbraw/zinc/16/82/19/585168219.db2.gz HQOMUXKZFUKSJF-HNNXBMFYSA-N 1 2 228.361 0.006 20 30 BCEDLO C[C@H](C#N)OCCO[NH+]=C(N)[C@@H]1CCCO1 ZINC000789609269 585172862 /nfs/dbraw/zinc/17/28/62/585172862.db2.gz MQQIDOSJTGMVTL-BDAKNGLRSA-N 1 2 227.264 0.593 20 30 BCEDLO CC[N@@H+]1CCO[C@H](C(=O)O[C@H](C)C#N)C1 ZINC000748454644 585193101 /nfs/dbraw/zinc/19/31/01/585193101.db2.gz DSRHUUCBDHHJJA-BDAKNGLRSA-N 1 2 212.249 0.162 20 30 BCEDLO CC[N@H+]1CCO[C@H](C(=O)O[C@H](C)C#N)C1 ZINC000748454644 585193102 /nfs/dbraw/zinc/19/31/02/585193102.db2.gz DSRHUUCBDHHJJA-BDAKNGLRSA-N 1 2 212.249 0.162 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)C[C@@H](O)CCC)CC1 ZINC000750316556 585213021 /nfs/dbraw/zinc/21/30/21/585213021.db2.gz XWFZHLCQJMWASJ-LBPRGKRZSA-N 1 2 238.331 0.315 20 30 BCEDLO C#CCOCCNC(=O)[C@@H]1CCn2c[nH+]cc2C1 ZINC000753241073 585255747 /nfs/dbraw/zinc/25/57/47/585255747.db2.gz RGXYPNUNVYHELV-LLVKDONJSA-N 1 2 247.298 0.212 20 30 BCEDLO C#CC(=O)N1CCCC[C@H]1C[NH+]1CCOCC1 ZINC000754025137 585274232 /nfs/dbraw/zinc/27/42/32/585274232.db2.gz PTEFMRMDVGPEHA-LBPRGKRZSA-N 1 2 236.315 0.333 20 30 BCEDLO C#CC(=O)N1CCN(C2=[NH+]C[C@H](C)S2)CC1 ZINC000754058423 585276682 /nfs/dbraw/zinc/27/66/82/585276682.db2.gz ISJWPFOFEBIPMZ-VIFPVBQESA-N 1 2 237.328 0.255 20 30 BCEDLO C#CC(=O)N1CC[C@@H](C)[C@H](n2cc[nH+]c2)C1 ZINC000754077094 585277582 /nfs/dbraw/zinc/27/75/82/585277582.db2.gz WAMAHRVXOJYICC-GHMZBOCLSA-N 1 2 217.272 0.926 20 30 BCEDLO CC[C@@]1(C)NC(=O)N(N=Cc2[nH+]c[nH]c2C)C1=O ZINC000755554891 585301375 /nfs/dbraw/zinc/30/13/75/585301375.db2.gz OIWUWDMWJQSTES-LLVKDONJSA-N 1 2 249.274 0.773 20 30 BCEDLO Cn1c[nH+]cc1CN=Nc1ncccn1 ZINC000755633855 585302771 /nfs/dbraw/zinc/30/27/71/585302771.db2.gz HFPSRXHHEUZYKI-UHFFFAOYSA-N 1 2 202.221 0.656 20 30 BCEDLO COc1cc(C)nc(N=NCc2c[nH+]c[nH]2)n1 ZINC000755753299 585305596 /nfs/dbraw/zinc/30/55/96/585305596.db2.gz OCUUAEPQZNWFIJ-UHFFFAOYSA-N 1 2 232.247 0.963 20 30 BCEDLO COc1cc(C)nc(N=NCc2c[nH]c[nH+]2)n1 ZINC000755753299 585305597 /nfs/dbraw/zinc/30/55/97/585305597.db2.gz OCUUAEPQZNWFIJ-UHFFFAOYSA-N 1 2 232.247 0.963 20 30 BCEDLO C=C(Cl)C[N@@H+]1CCNC(=O)C[C@H]1C ZINC000839533889 585329176 /nfs/dbraw/zinc/32/91/76/585329176.db2.gz ONUJOPQSQXFQNL-MRVPVSSYSA-N 1 2 202.685 0.949 20 30 BCEDLO C=C(Cl)C[N@H+]1CCNC(=O)C[C@H]1C ZINC000839533889 585329175 /nfs/dbraw/zinc/32/91/75/585329175.db2.gz ONUJOPQSQXFQNL-MRVPVSSYSA-N 1 2 202.685 0.949 20 30 BCEDLO C#CC(C)(C)[N@H+](C)CCS(C)(=O)=O ZINC000839582019 585331005 /nfs/dbraw/zinc/33/10/05/585331005.db2.gz ZJPBDGVGEDDHMR-UHFFFAOYSA-N 1 2 203.307 0.375 20 30 BCEDLO C#CC(C)(C)[N@@H+](C)CCS(C)(=O)=O ZINC000839582019 585331006 /nfs/dbraw/zinc/33/10/06/585331006.db2.gz ZJPBDGVGEDDHMR-UHFFFAOYSA-N 1 2 203.307 0.375 20 30 BCEDLO N#Cc1cccn(C[N@@H+]2CCCOCC2)c1=O ZINC000758202383 585351920 /nfs/dbraw/zinc/35/19/20/585351920.db2.gz HJBFKOKSILHZFE-UHFFFAOYSA-N 1 2 233.271 0.400 20 30 BCEDLO N#Cc1cccn(C[N@H+]2CCCOCC2)c1=O ZINC000758202383 585351921 /nfs/dbraw/zinc/35/19/21/585351921.db2.gz HJBFKOKSILHZFE-UHFFFAOYSA-N 1 2 233.271 0.400 20 30 BCEDLO C#CCCCC(=O)NCC[N@H+]1CCOC[C@H]1C ZINC000760257582 585386696 /nfs/dbraw/zinc/38/66/96/585386696.db2.gz DEAGMRLTRMVYJX-GFCCVEGCSA-N 1 2 238.331 0.627 20 30 BCEDLO C#CCCCC(=O)NCC[N@@H+]1CCOC[C@H]1C ZINC000760257582 585386697 /nfs/dbraw/zinc/38/66/97/585386697.db2.gz DEAGMRLTRMVYJX-GFCCVEGCSA-N 1 2 238.331 0.627 20 30 BCEDLO C#CCCCC(=O)NC[C@@H]1CN(C)CC[N@@H+]1C ZINC000760314603 585389947 /nfs/dbraw/zinc/38/99/47/585389947.db2.gz QOELUNNMVSFCSH-GFCCVEGCSA-N 1 2 237.347 0.152 20 30 BCEDLO C#CCCCC(=O)NC[C@@H]1CN(C)CC[N@H+]1C ZINC000760314603 585389948 /nfs/dbraw/zinc/38/99/48/585389948.db2.gz QOELUNNMVSFCSH-GFCCVEGCSA-N 1 2 237.347 0.152 20 30 BCEDLO N#CCNC(=O)C[N@H+]1CC[C@@H](C(F)(F)F)C1 ZINC000761043166 585403931 /nfs/dbraw/zinc/40/39/31/585403931.db2.gz AMZYYRMDQQKHFT-SSDOTTSWSA-N 1 2 235.209 0.510 20 30 BCEDLO N#CCNC(=O)C[N@@H+]1CC[C@@H](C(F)(F)F)C1 ZINC000761043166 585403932 /nfs/dbraw/zinc/40/39/32/585403932.db2.gz AMZYYRMDQQKHFT-SSDOTTSWSA-N 1 2 235.209 0.510 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@@H+]1CCN(C)[C@@H](C)C1 ZINC000761074540 585405265 /nfs/dbraw/zinc/40/52/65/585405265.db2.gz XGBJGWNFDQQURN-QWRGUYRKSA-N 1 2 225.336 0.313 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@H+]1CCN(C)[C@@H](C)C1 ZINC000761074540 585405266 /nfs/dbraw/zinc/40/52/66/585405266.db2.gz XGBJGWNFDQQURN-QWRGUYRKSA-N 1 2 225.336 0.313 20 30 BCEDLO CC[C@]1(C)COCC[N@@H+]1CC(=O)NCCC#N ZINC000761110251 585410296 /nfs/dbraw/zinc/41/02/96/585410296.db2.gz NCRIJKCEMWJNDE-GFCCVEGCSA-N 1 2 239.319 0.517 20 30 BCEDLO CC[C@]1(C)COCC[N@H+]1CC(=O)NCCC#N ZINC000761110251 585410297 /nfs/dbraw/zinc/41/02/97/585410297.db2.gz NCRIJKCEMWJNDE-GFCCVEGCSA-N 1 2 239.319 0.517 20 30 BCEDLO Cn1cc(CO[NH+]=C(N)c2ccc(F)cc2)nn1 ZINC000761310008 585413456 /nfs/dbraw/zinc/41/34/56/585413456.db2.gz CSMJHOPXZMGANW-UHFFFAOYSA-N 1 2 249.249 0.791 20 30 BCEDLO c1cn(-c2ccc(N=NC3CCOC3)nn2)c[nH+]1 ZINC000761833324 585419740 /nfs/dbraw/zinc/41/97/40/585419740.db2.gz BCIYNJBQCQZLKU-UHFFFAOYSA-N 1 2 244.258 0.851 20 30 BCEDLO Cc1[nH]c[nH+]c1CN=Nc1cnn(C)c1 ZINC000761880603 585422179 /nfs/dbraw/zinc/42/21/79/585422179.db2.gz HQQXCOPWQOBSHQ-UHFFFAOYSA-N 1 2 204.237 0.898 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)c2ccn(C)c2)CC1 ZINC000763386270 585447660 /nfs/dbraw/zinc/44/76/60/585447660.db2.gz KDFGZSSLVBXCIL-UHFFFAOYSA-N 1 2 231.299 0.416 20 30 BCEDLO COc1nccnc1N=NCc1ccc[nH+]c1N ZINC000763412236 585447899 /nfs/dbraw/zinc/44/78/99/585447899.db2.gz ONDTWHYSRZRQNU-UHFFFAOYSA-N 1 2 244.258 0.908 20 30 BCEDLO CC#CC(=O)NCc1cccnc1-n1cc[nH+]c1 ZINC000764148997 585461071 /nfs/dbraw/zinc/46/10/71/585461071.db2.gz HCBNKLGGBBONCJ-UHFFFAOYSA-N 1 2 240.266 0.907 20 30 BCEDLO C#CCC[N@@H+](C)[C@H](COCC)C(=O)OC ZINC000764346559 585463840 /nfs/dbraw/zinc/46/38/40/585463840.db2.gz VAPYYVKEFBIYDH-SNVBAGLBSA-N 1 2 213.277 0.520 20 30 BCEDLO C#CCC[N@H+](C)[C@H](COCC)C(=O)OC ZINC000764346559 585463841 /nfs/dbraw/zinc/46/38/41/585463841.db2.gz VAPYYVKEFBIYDH-SNVBAGLBSA-N 1 2 213.277 0.520 20 30 BCEDLO C#C[C@H](C)[N@H+](C)CN1C[C@]2(CCOC2)CC1=O ZINC000766665270 585504673 /nfs/dbraw/zinc/50/46/73/585504673.db2.gz XCFIQPZDSWIZBV-AAEUAGOBSA-N 1 2 236.315 0.536 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)CN1C[C@]2(CCOC2)CC1=O ZINC000766665270 585504674 /nfs/dbraw/zinc/50/46/74/585504674.db2.gz XCFIQPZDSWIZBV-AAEUAGOBSA-N 1 2 236.315 0.536 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)Cn1cc(C(=O)OCC)cn1 ZINC000766666342 585504938 /nfs/dbraw/zinc/50/49/38/585504938.db2.gz QLOMBOVUYDCNQP-JTQLQIEISA-N 1 2 235.287 0.971 20 30 BCEDLO C#C[C@H](C)[N@H+](C)Cn1cc(C(=O)OCC)cn1 ZINC000766666342 585504939 /nfs/dbraw/zinc/50/49/39/585504939.db2.gz QLOMBOVUYDCNQP-JTQLQIEISA-N 1 2 235.287 0.971 20 30 BCEDLO C#CCCCN1CC[NH+](CC[S@](C)=O)CC1 ZINC000766922818 585511808 /nfs/dbraw/zinc/51/18/08/585511808.db2.gz YKAIPYFMDDKEDM-INIZCTEOSA-N 1 2 242.388 0.396 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1CCc2cccc(F)c2C1 ZINC000767788227 585526001 /nfs/dbraw/zinc/52/60/01/585526001.db2.gz XPJOSZAICFTDMN-UHFFFAOYSA-N 1 2 246.285 0.933 20 30 BCEDLO C#CCNC(=O)C[N@H+]1CCc2cccc(F)c2C1 ZINC000767788227 585526002 /nfs/dbraw/zinc/52/60/02/585526002.db2.gz XPJOSZAICFTDMN-UHFFFAOYSA-N 1 2 246.285 0.933 20 30 BCEDLO C#CCCNC(=O)N(C)CCCn1cc[nH+]c1 ZINC000767949656 585528351 /nfs/dbraw/zinc/52/83/51/585528351.db2.gz STWPDAFEBRSBCO-UHFFFAOYSA-N 1 2 234.303 0.938 20 30 BCEDLO N#CCNC(=O)c1cccc2[nH+]ccn21 ZINC000770414274 585573831 /nfs/dbraw/zinc/57/38/31/585573831.db2.gz CZMSYKOELPXYTG-UHFFFAOYSA-N 1 2 200.201 0.588 20 30 BCEDLO O=C1CNC(=O)N1N=Cc1cccc2[nH+]ccn21 ZINC000770615844 585577561 /nfs/dbraw/zinc/57/75/61/585577561.db2.gz HLEVSTYFLQPYBF-UHFFFAOYSA-N 1 2 243.226 0.220 20 30 BCEDLO C#CC[NH+]1CCC(C(=O)OCC(C)=O)CC1 ZINC000772110641 585608663 /nfs/dbraw/zinc/60/86/63/585608663.db2.gz VKFPJCFROIZFJU-UHFFFAOYSA-N 1 2 223.272 0.464 20 30 BCEDLO N#CCC(=O)NCc1ccnc(-n2cc[nH+]c2)c1 ZINC000772509933 585617104 /nfs/dbraw/zinc/61/71/04/585617104.db2.gz MHZPYFHNFGBLKC-UHFFFAOYSA-N 1 2 241.254 0.797 20 30 BCEDLO C#C[C@@H](NC(=O)CCn1cc[nH+]c1)[C@@H]1CCCO1 ZINC000772876985 585625880 /nfs/dbraw/zinc/62/58/80/585625880.db2.gz DOVOAAAOXJIFCD-NEPJUHHUSA-N 1 2 247.298 0.570 20 30 BCEDLO C=C(CC)CO[NH+]=C(N)CN1CCOCC1 ZINC000773178272 585633254 /nfs/dbraw/zinc/63/32/54/585633254.db2.gz YCLZDEKJCLVWOH-UHFFFAOYSA-N 1 2 227.308 0.783 20 30 BCEDLO C#C[C@@H](C)[NH2+][C@H](C(N)=O)c1ccc(C#N)cc1 ZINC000774479649 585660152 /nfs/dbraw/zinc/66/01/52/585660152.db2.gz ROADBDAYIRJPDN-SKDRFNHKSA-N 1 2 227.267 0.696 20 30 BCEDLO C#C[C@@H](NC(=O)Cn1cc[nH+]c1)[C@@H]1CCCO1 ZINC000775327848 585675567 /nfs/dbraw/zinc/67/55/67/585675567.db2.gz GZKZIIWBIORMBY-MNOVXSKESA-N 1 2 233.271 0.180 20 30 BCEDLO C#C[C@@H](C)NC(=O)[C@@H]1CCn2c[nH+]cc2C1 ZINC000775385966 585677134 /nfs/dbraw/zinc/67/71/34/585677134.db2.gz NBWINWBHVANKIR-NXEZZACHSA-N 1 2 217.272 0.583 20 30 BCEDLO C#C[C@H]([NH2+]Cc1nnnn1C1CC1)[C@@H]1CCCO1 ZINC000775791074 585684781 /nfs/dbraw/zinc/68/47/81/585684781.db2.gz KUNMHXWWGDTWPQ-QWRGUYRKSA-N 1 2 247.302 0.278 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1nnnn1C1CC1)[C@H]1CCCO1 ZINC000775791071 585684791 /nfs/dbraw/zinc/68/47/91/585684791.db2.gz KUNMHXWWGDTWPQ-GHMZBOCLSA-N 1 2 247.302 0.278 20 30 BCEDLO C#C[C@H]([NH2+]Cc1cc(C)n(C)n1)[C@H]1CCCO1 ZINC000775795768 585685188 /nfs/dbraw/zinc/68/51/88/585685188.db2.gz PTDSLTRBELUPRS-QWHCGFSZSA-N 1 2 233.315 0.999 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N1CCC(F)(F)C1 ZINC000776528274 585700273 /nfs/dbraw/zinc/70/02/73/585700273.db2.gz VLMPCLYJTSGBLH-JTQLQIEISA-N 1 2 242.269 0.952 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N1CCC(F)(F)C1 ZINC000776528274 585700274 /nfs/dbraw/zinc/70/02/74/585700274.db2.gz VLMPCLYJTSGBLH-JTQLQIEISA-N 1 2 242.269 0.952 20 30 BCEDLO C#C[C@H]([NH2+]Cc1cncc(OC)n1)[C@H]1CCCO1 ZINC000859258264 589024991 /nfs/dbraw/zinc/02/49/91/589024991.db2.gz LJSSTQIHTIILLM-NWDGAFQWSA-N 1 2 247.298 0.756 20 30 BCEDLO Cc1nc[nH]c1C=NNc1cc[nH+]cc1 ZINC000779808601 585765742 /nfs/dbraw/zinc/76/57/42/585765742.db2.gz MUNSWMIQTSINJS-UHFFFAOYSA-N 1 2 201.233 0.981 20 30 BCEDLO CC(C)[C@@H](C(=O)NO)[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000782173098 585809522 /nfs/dbraw/zinc/80/95/22/585809522.db2.gz JUFRTSOQBDADPR-BBBLOLIVSA-N 1 2 230.308 0.626 20 30 BCEDLO C#CCNC(=O)C[N@H+]1C[C@H](C)O[C@@H](C)[C@@H]1C ZINC000782618402 585822825 /nfs/dbraw/zinc/82/28/25/585822825.db2.gz BPUPMIXPUUMOIF-DCAQKATOSA-N 1 2 224.304 0.234 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1C[C@H](C)O[C@@H](C)[C@@H]1C ZINC000782618402 585822826 /nfs/dbraw/zinc/82/28/26/585822826.db2.gz BPUPMIXPUUMOIF-DCAQKATOSA-N 1 2 224.304 0.234 20 30 BCEDLO C#CCOCCNC(=O)c1cccc2[nH+]ccn21 ZINC000784610420 585864826 /nfs/dbraw/zinc/86/48/26/585864826.db2.gz TXEMHILFQAKLMD-UHFFFAOYSA-N 1 2 243.266 0.714 20 30 BCEDLO C=CCC[N@@H+](C)Cn1nc2n(c1=O)CCCC2 ZINC000786100872 585887134 /nfs/dbraw/zinc/88/71/34/585887134.db2.gz FVQALGLVCVWONW-UHFFFAOYSA-N 1 2 236.319 0.847 20 30 BCEDLO C=CCC[N@H+](C)Cn1nc2n(c1=O)CCCC2 ZINC000786100872 585887135 /nfs/dbraw/zinc/88/71/35/585887135.db2.gz FVQALGLVCVWONW-UHFFFAOYSA-N 1 2 236.319 0.847 20 30 BCEDLO C#CC(C)(C)NC(=O)[C@@H]1CCc2[nH+]ccn2C1 ZINC000786980299 585899452 /nfs/dbraw/zinc/89/94/52/585899452.db2.gz QQYOWHGLQJRBKW-SNVBAGLBSA-N 1 2 231.299 0.974 20 30 BCEDLO C#CC(C)(C)NC(=O)[C@H]1CCc2[nH+]ccn2C1 ZINC000786980298 585899501 /nfs/dbraw/zinc/89/95/01/585899501.db2.gz QQYOWHGLQJRBKW-JTQLQIEISA-N 1 2 231.299 0.974 20 30 BCEDLO N#CCCNC(=O)c1cccc2[nH+]ccn21 ZINC000787621605 585913185 /nfs/dbraw/zinc/91/31/85/585913185.db2.gz YGLPHJDUVRGNJZ-UHFFFAOYSA-N 1 2 214.228 0.978 20 30 BCEDLO COC(=O)c1ccc(C=NNc2[nH+]ccn2C)[nH]1 ZINC000790300361 585962674 /nfs/dbraw/zinc/96/26/74/585962674.db2.gz VAEQTWIIYGPDBY-UHFFFAOYSA-N 1 2 247.258 0.981 20 30 BCEDLO C=C(CO)C(=O)NCc1cn2cccc(C)c2[nH+]1 ZINC000791361462 585978851 /nfs/dbraw/zinc/97/88/51/585978851.db2.gz TUGWPQJAXHTZSV-UHFFFAOYSA-N 1 2 245.282 0.807 20 30 BCEDLO C=CCOCC(=O)OCCc1c[nH+]cn1C ZINC000793250873 586015065 /nfs/dbraw/zinc/01/50/65/586015065.db2.gz CETQRGSRKFMNEQ-UHFFFAOYSA-N 1 2 224.260 0.708 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)Cc1cncc(OC)n1 ZINC000859281724 589027512 /nfs/dbraw/zinc/02/75/12/589027512.db2.gz VRWRDDDBVIPSKM-SECBINFHSA-N 1 2 205.261 0.939 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)Cc1cncc(OC)n1 ZINC000859281724 589027513 /nfs/dbraw/zinc/02/75/13/589027513.db2.gz VRWRDDDBVIPSKM-SECBINFHSA-N 1 2 205.261 0.939 20 30 BCEDLO C[C@@H](C#N)OCC[N@@H+]1CC[S@](=O)CC1(C)C ZINC000794567285 586044341 /nfs/dbraw/zinc/04/43/41/586044341.db2.gz ITIIGUPFHNHDEE-QFYYESIMSA-N 1 2 244.360 0.758 20 30 BCEDLO C[C@@H](C#N)OCC[N@H+]1CC[S@](=O)CC1(C)C ZINC000794567285 586044342 /nfs/dbraw/zinc/04/43/42/586044342.db2.gz ITIIGUPFHNHDEE-QFYYESIMSA-N 1 2 244.360 0.758 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1CCC[C@H]1c1cc[nH]n1 ZINC000794586274 586045240 /nfs/dbraw/zinc/04/52/40/586045240.db2.gz RXKSFSXANCSGAR-NSHDSACASA-N 1 2 232.287 0.296 20 30 BCEDLO C#CCNC(=O)C[N@H+]1CCC[C@H]1c1cc[nH]n1 ZINC000794586274 586045241 /nfs/dbraw/zinc/04/52/41/586045241.db2.gz RXKSFSXANCSGAR-NSHDSACASA-N 1 2 232.287 0.296 20 30 BCEDLO N#CCCNC(=O)C[N@@H+]1CCC[C@@H]1c1cc[nH]n1 ZINC000794586361 586045249 /nfs/dbraw/zinc/04/52/49/586045249.db2.gz ULDWPCUXVXAJDB-LLVKDONJSA-N 1 2 247.302 0.576 20 30 BCEDLO N#CCCNC(=O)C[N@H+]1CCC[C@@H]1c1cc[nH]n1 ZINC000794586361 586045250 /nfs/dbraw/zinc/04/52/50/586045250.db2.gz ULDWPCUXVXAJDB-LLVKDONJSA-N 1 2 247.302 0.576 20 30 BCEDLO C[C@@H](C#N)OCC[N@H+](C)[C@H]1CC(C)(C)OC1=O ZINC000795715359 586091404 /nfs/dbraw/zinc/09/14/04/586091404.db2.gz CEGVZELKYGEJAH-UWVGGRQHSA-N 1 2 240.303 0.941 20 30 BCEDLO C[C@@H](C#N)OCC[N@@H+](C)[C@H]1CC(C)(C)OC1=O ZINC000795715359 586091405 /nfs/dbraw/zinc/09/14/05/586091405.db2.gz CEGVZELKYGEJAH-UWVGGRQHSA-N 1 2 240.303 0.941 20 30 BCEDLO C[C@@H](C#N)OCC[N@H+](C)[C@@H]1CC(C)(C)OC1=O ZINC000795715361 586091502 /nfs/dbraw/zinc/09/15/02/586091502.db2.gz CEGVZELKYGEJAH-VHSXEESVSA-N 1 2 240.303 0.941 20 30 BCEDLO C[C@@H](C#N)OCC[N@@H+](C)[C@@H]1CC(C)(C)OC1=O ZINC000795715361 586091503 /nfs/dbraw/zinc/09/15/03/586091503.db2.gz CEGVZELKYGEJAH-VHSXEESVSA-N 1 2 240.303 0.941 20 30 BCEDLO C=CCN1CC[C@@H]([N@H+]2CCN(C)[C@@H](C)C2)C1=O ZINC000799148435 586161517 /nfs/dbraw/zinc/16/15/17/586161517.db2.gz SMQGPNJFCCVCBN-NWDGAFQWSA-N 1 2 237.347 0.409 20 30 BCEDLO C=CCN1CC[C@@H]([N@@H+]2CCN(C)[C@@H](C)C2)C1=O ZINC000799148435 586161519 /nfs/dbraw/zinc/16/15/19/586161519.db2.gz SMQGPNJFCCVCBN-NWDGAFQWSA-N 1 2 237.347 0.409 20 30 BCEDLO CC(C)C[NH2+]NC1=CC(=O)N2CCC[C@@H]12 ZINC000799481797 586178749 /nfs/dbraw/zinc/17/87/49/586178749.db2.gz BDCJNDBCLRWNCY-JTQLQIEISA-N 1 2 209.293 0.983 20 30 BCEDLO CC(=NNS(C)(=O)=O)c1cn(C)c(C)[nH+]1 ZINC000800814801 586231957 /nfs/dbraw/zinc/23/19/57/586231957.db2.gz YXRUSHZCVMJXGT-UHFFFAOYSA-N 1 2 230.293 0.002 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1CC(=O)N(C)C[C@H]1C ZINC000801947644 586282450 /nfs/dbraw/zinc/28/24/50/586282450.db2.gz YJJQJMJOUYCTRC-NXEZZACHSA-N 1 2 225.292 0.078 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1CC(=O)N(C)C[C@H]1C ZINC000801947644 586282452 /nfs/dbraw/zinc/28/24/52/586282452.db2.gz YJJQJMJOUYCTRC-NXEZZACHSA-N 1 2 225.292 0.078 20 30 BCEDLO C[C@H](C#N)OCC[NH+]1C[C@H](C)S(=O)[C@@H](C)C1 ZINC000801950622 586282511 /nfs/dbraw/zinc/28/25/11/586282511.db2.gz XNDWUIIMTRFPEC-VWYCJHECSA-N 1 2 244.360 0.756 20 30 BCEDLO C[C@@H](C#N)OCC[N@@H+]1CC(=O)N(C)C[C@H]1C ZINC000801947647 586282810 /nfs/dbraw/zinc/28/28/10/586282810.db2.gz YJJQJMJOUYCTRC-ZJUUUORDSA-N 1 2 225.292 0.078 20 30 BCEDLO C[C@@H](C#N)OCC[N@H+]1CC(=O)N(C)C[C@H]1C ZINC000801947647 586282812 /nfs/dbraw/zinc/28/28/12/586282812.db2.gz YJJQJMJOUYCTRC-ZJUUUORDSA-N 1 2 225.292 0.078 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1CCO[C@@H](C(F)F)C1 ZINC000801954935 586283251 /nfs/dbraw/zinc/28/32/51/586283251.db2.gz NILWNCXCTCTENZ-RKDXNWHRSA-N 1 2 234.246 0.881 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1CCO[C@@H](C(F)F)C1 ZINC000801954935 586283252 /nfs/dbraw/zinc/28/32/52/586283252.db2.gz NILWNCXCTCTENZ-RKDXNWHRSA-N 1 2 234.246 0.881 20 30 BCEDLO CC(C)OCC(N)=[NH+]OCCO[C@H](C)C#N ZINC000802727649 586311502 /nfs/dbraw/zinc/31/15/02/586311502.db2.gz ADJOPBSMJZVSEL-SECBINFHSA-N 1 2 229.280 0.839 20 30 BCEDLO N#CC[C@@H](O)C[N@@H+]1CC(=O)N[C@H]2CCCC[C@H]21 ZINC000809577603 586507971 /nfs/dbraw/zinc/50/79/71/586507971.db2.gz WISOELWNMHXLOA-OUAUKWLOSA-N 1 2 237.303 0.004 20 30 BCEDLO N#CC[C@@H](O)C[N@H+]1CC(=O)N[C@H]2CCCC[C@H]21 ZINC000809577603 586507973 /nfs/dbraw/zinc/50/79/73/586507973.db2.gz WISOELWNMHXLOA-OUAUKWLOSA-N 1 2 237.303 0.004 20 30 BCEDLO CON=CC(=O)NCCCCn1cc[nH+]c1 ZINC000809620534 586509648 /nfs/dbraw/zinc/50/96/48/586509648.db2.gz RZOBFWBSZYBQNA-UHFFFAOYSA-N 1 2 224.264 0.412 20 30 BCEDLO C=CCN1CC[C@H](O[NH+]=C(N)[C@H](C)OC)C1=O ZINC000809996859 586529880 /nfs/dbraw/zinc/52/98/80/586529880.db2.gz LWXUUECUQFHGFY-IUCAKERBSA-N 1 2 241.291 0.307 20 30 BCEDLO C#Cc1ccc(C(=O)NCc2c[nH+]cn2C)cn1 ZINC000811589133 586561860 /nfs/dbraw/zinc/56/18/60/586561860.db2.gz MHRYYZVTHZZPQS-UHFFFAOYSA-N 1 2 240.266 0.726 20 30 BCEDLO CN(C)c1ncc(C=[NH+]Nc2cncnc2)n1C ZINC000811648804 586562856 /nfs/dbraw/zinc/56/28/56/586562856.db2.gz ZDZRPGNMNJIMGO-UHFFFAOYSA-N 1 2 245.290 0.722 20 30 BCEDLO C#CCCCNC(=O)NCc1c[nH+]cn1C ZINC000811887539 586568033 /nfs/dbraw/zinc/56/80/33/586568033.db2.gz PTBBSWYVVQNJPW-UHFFFAOYSA-N 1 2 220.276 0.633 20 30 BCEDLO CC#CCNC(=O)NCC[N@@H+]1CCO[C@H](C)C1 ZINC000812020544 586569433 /nfs/dbraw/zinc/56/94/33/586569433.db2.gz DZDLSBDUWXEQPV-LLVKDONJSA-N 1 2 239.319 0.030 20 30 BCEDLO CC#CCNC(=O)NCC[N@H+]1CCO[C@H](C)C1 ZINC000812020544 586569434 /nfs/dbraw/zinc/56/94/34/586569434.db2.gz DZDLSBDUWXEQPV-LLVKDONJSA-N 1 2 239.319 0.030 20 30 BCEDLO Cn1cc(C=[NH+]NC[C@@H]2CCSC2)c(=O)[nH]1 ZINC000814228565 586618314 /nfs/dbraw/zinc/61/83/14/586618314.db2.gz GNCAKTRBNAUCPH-QMMMGPOBSA-N 1 2 240.332 0.802 20 30 BCEDLO COCCN(C)[NH+]=Cc1cn(C)[nH]c1=O ZINC000814228716 586618443 /nfs/dbraw/zinc/61/84/43/586618443.db2.gz GROOYFCKHICZDQ-UHFFFAOYSA-N 1 2 212.253 0.038 20 30 BCEDLO Cc1ccc(N[NH+]=Cc2cnn(C)c2N)nn1 ZINC000814840513 586638042 /nfs/dbraw/zinc/63/80/42/586638042.db2.gz MCQPCTVSXKJKKB-UHFFFAOYSA-N 1 2 231.263 0.547 20 30 BCEDLO C[C@@H](CC#N)N(C)C(=O)Cc1[nH]cc[nH+]1 ZINC000816945174 586772678 /nfs/dbraw/zinc/77/26/78/586772678.db2.gz XULARUBZJSOBPF-QMMMGPOBSA-N 1 2 206.249 0.713 20 30 BCEDLO CC[C@H](C)CONC[C@H](O)C[N@H+](C)CCC#N ZINC000819327819 586952642 /nfs/dbraw/zinc/95/26/42/586952642.db2.gz ITRIQOQXZSRELL-RYUDHWBXSA-N 1 2 243.351 0.760 20 30 BCEDLO CC[C@H](C)CONC[C@H](O)C[N@@H+](C)CCC#N ZINC000819327819 586952643 /nfs/dbraw/zinc/95/26/43/586952643.db2.gz ITRIQOQXZSRELL-RYUDHWBXSA-N 1 2 243.351 0.760 20 30 BCEDLO Nc1cnccc1C=[NH+]NCC(F)F ZINC000819809034 586996549 /nfs/dbraw/zinc/99/65/49/586996549.db2.gz ZDNDPGHQGJEUOE-UHFFFAOYSA-N 1 2 200.192 0.852 20 30 BCEDLO CON(C)C(=O)CNc1cc(C)[nH+]cc1C#N ZINC000819929704 587002786 /nfs/dbraw/zinc/00/27/86/587002786.db2.gz IBIIBJVTVVDEJT-UHFFFAOYSA-N 1 2 234.259 0.115 20 30 BCEDLO C#CC[C@H](CO)Nc1nc(N(C)C)nc(C)[nH+]1 ZINC000820581317 587055952 /nfs/dbraw/zinc/05/59/52/587055952.db2.gz PRRKPSUCLYRWEL-SECBINFHSA-N 1 2 235.291 0.042 20 30 BCEDLO C#CC[C@H](CO)Nc1nc(C)[nH+]c(N(C)C)n1 ZINC000820581317 587055954 /nfs/dbraw/zinc/05/59/54/587055954.db2.gz PRRKPSUCLYRWEL-SECBINFHSA-N 1 2 235.291 0.042 20 30 BCEDLO N#Cc1csc(C[N@@H+]2C[C@@H]3C(=O)OC[C@@H]3C2)n1 ZINC000860168428 589085844 /nfs/dbraw/zinc/08/58/44/589085844.db2.gz VSVKCIXJSIGBMA-CBAPKCEASA-N 1 2 249.295 0.620 20 30 BCEDLO N#Cc1csc(C[N@H+]2C[C@@H]3C(=O)OC[C@@H]3C2)n1 ZINC000860168428 589085846 /nfs/dbraw/zinc/08/58/46/589085846.db2.gz VSVKCIXJSIGBMA-CBAPKCEASA-N 1 2 249.295 0.620 20 30 BCEDLO CCc1c[nH]c(CC(=O)NC2=NO[C@H](C)C2)[nH+]1 ZINC000821393878 587116218 /nfs/dbraw/zinc/11/62/18/587116218.db2.gz DNKUIZLKNPMIFP-SSDOTTSWSA-N 1 2 236.275 0.753 20 30 BCEDLO C#C[C@@H]1COCCN1C(=O)/C=C/c1cn(C)c[nH+]1 ZINC000822479955 587171163 /nfs/dbraw/zinc/17/11/63/587171163.db2.gz STHXNNKYPQEHON-ZYOFXKKJSA-N 1 2 245.282 0.294 20 30 BCEDLO C#CCC[C@@H](O)CNC(=O)[C@@H]1C[C@H]1c1c[nH+]c[nH]1 ZINC000822681220 587180790 /nfs/dbraw/zinc/18/07/90/587180790.db2.gz YCJCFEKJGPOTFN-GMTAPVOTSA-N 1 2 247.298 0.404 20 30 BCEDLO C#CCC[C@@H](O)CNC(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1 ZINC000822681220 587180792 /nfs/dbraw/zinc/18/07/92/587180792.db2.gz YCJCFEKJGPOTFN-GMTAPVOTSA-N 1 2 247.298 0.404 20 30 BCEDLO C#C[C@@H](CO)NC(=O)[C@H](CC(C)C)n1cc[nH+]c1 ZINC000823316352 587216188 /nfs/dbraw/zinc/21/61/88/587216188.db2.gz WKAQIMHEIMDHBW-RYUDHWBXSA-N 1 2 249.314 0.581 20 30 BCEDLO CCC(=O)N1CC[N@H+](CCO[C@H](C)C#N)C1 ZINC000823497627 587227578 /nfs/dbraw/zinc/22/75/78/587227578.db2.gz IELVUBZJDQOUKL-SNVBAGLBSA-N 1 2 225.292 0.427 20 30 BCEDLO CCC(=O)N1CC[N@@H+](CCO[C@H](C)C#N)C1 ZINC000823497627 587227579 /nfs/dbraw/zinc/22/75/79/587227579.db2.gz IELVUBZJDQOUKL-SNVBAGLBSA-N 1 2 225.292 0.427 20 30 BCEDLO N#CCN(C(=O)Cc1[nH]cc[nH+]1)C1CC1 ZINC000823519001 587228961 /nfs/dbraw/zinc/22/89/61/587228961.db2.gz DUQVNPMWGPUCLS-UHFFFAOYSA-N 1 2 204.233 0.467 20 30 BCEDLO C#CCO[C@H](C)C(=O)N[C@H]1CCc2c[nH+]cn2C1 ZINC000824116466 587256455 /nfs/dbraw/zinc/25/64/55/587256455.db2.gz LCAPACBZAARHHB-MNOVXSKESA-N 1 2 247.298 0.352 20 30 BCEDLO C[N@@H+]1CCCC[C@H]1C(=O)n1ncc(C#N)c1N ZINC000824817219 587288857 /nfs/dbraw/zinc/28/88/57/587288857.db2.gz JNJPVWKNNYAJBY-VIFPVBQESA-N 1 2 233.275 0.461 20 30 BCEDLO C[N@H+]1CCCC[C@H]1C(=O)n1ncc(C#N)c1N ZINC000824817219 587288858 /nfs/dbraw/zinc/28/88/58/587288858.db2.gz JNJPVWKNNYAJBY-VIFPVBQESA-N 1 2 233.275 0.461 20 30 BCEDLO CCN(OC)C(=O)CNc1cc(C)[nH+]cc1C#N ZINC000826743819 587360962 /nfs/dbraw/zinc/36/09/62/587360962.db2.gz ASBCKTUQXSJOQZ-UHFFFAOYSA-N 1 2 248.286 0.505 20 30 BCEDLO C=C(C)[C@@H](CO)[N@H+]1CCO[C@H](C(=O)OCC)C1 ZINC000827878069 587406807 /nfs/dbraw/zinc/40/68/07/587406807.db2.gz MHWDZBAQKBYHKP-MNOVXSKESA-N 1 2 243.303 0.187 20 30 BCEDLO C=C(C)[C@@H](CO)[N@@H+]1CCO[C@H](C(=O)OCC)C1 ZINC000827878069 587406809 /nfs/dbraw/zinc/40/68/09/587406809.db2.gz MHWDZBAQKBYHKP-MNOVXSKESA-N 1 2 243.303 0.187 20 30 BCEDLO C=C(C)[C@H](CO)[N@H+]1CCO[C@H](C(=O)OCC)C1 ZINC000827878070 587407170 /nfs/dbraw/zinc/40/71/70/587407170.db2.gz MHWDZBAQKBYHKP-QWRGUYRKSA-N 1 2 243.303 0.187 20 30 BCEDLO C=C(C)[C@H](CO)[N@@H+]1CCO[C@H](C(=O)OCC)C1 ZINC000827878070 587407172 /nfs/dbraw/zinc/40/71/72/587407172.db2.gz MHWDZBAQKBYHKP-QWRGUYRKSA-N 1 2 243.303 0.187 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1cnns1)[C@H]1CCCO1 ZINC000828954063 587475362 /nfs/dbraw/zinc/47/53/62/587475362.db2.gz ODQMBMMVWAOVGG-NXEZZACHSA-N 1 2 223.301 0.809 20 30 BCEDLO C#C[C@H]([NH2+]Cc1cnns1)[C@H]1CCCO1 ZINC000828954065 587475701 /nfs/dbraw/zinc/47/57/01/587475701.db2.gz ODQMBMMVWAOVGG-VHSXEESVSA-N 1 2 223.301 0.809 20 30 BCEDLO C=C(Br)C[NH+]1CC(C)(C(N)=O)C1 ZINC000829051102 587480579 /nfs/dbraw/zinc/48/05/79/587480579.db2.gz DWLHHTIMSBTNFK-UHFFFAOYSA-N 1 2 233.109 0.702 20 30 BCEDLO C[N@@H+]1CCn2nc(NC(=O)C#CC3CC3)cc2C1 ZINC000829399014 587495850 /nfs/dbraw/zinc/49/58/50/587495850.db2.gz PDSHGUVFMAWSSL-UHFFFAOYSA-N 1 2 244.298 0.680 20 30 BCEDLO C[N@H+]1CCn2nc(NC(=O)C#CC3CC3)cc2C1 ZINC000829399014 587495851 /nfs/dbraw/zinc/49/58/51/587495851.db2.gz PDSHGUVFMAWSSL-UHFFFAOYSA-N 1 2 244.298 0.680 20 30 BCEDLO C=CCn1cc(C(=O)OCCn2cc[nH+]c2)nn1 ZINC000830125232 587537330 /nfs/dbraw/zinc/53/73/30/587537330.db2.gz MLUFMDRFJVQSIW-UHFFFAOYSA-N 1 2 247.258 0.518 20 30 BCEDLO CC(C)C#CC(=O)N[C@@H](C)[C@@H]1C[N@H+](C)CCO1 ZINC000830628313 587561325 /nfs/dbraw/zinc/56/13/25/587561325.db2.gz QYWMGZKZRPRBOG-RYUDHWBXSA-N 1 2 238.331 0.481 20 30 BCEDLO CC(C)C#CC(=O)N[C@@H](C)[C@@H]1C[N@@H+](C)CCO1 ZINC000830628313 587561326 /nfs/dbraw/zinc/56/13/26/587561326.db2.gz QYWMGZKZRPRBOG-RYUDHWBXSA-N 1 2 238.331 0.481 20 30 BCEDLO C=C[C@H](O)C(=O)Nc1ccc(C)[nH+]c1N(C)C ZINC000830889004 587575313 /nfs/dbraw/zinc/57/53/13/587575313.db2.gz CPVXVRMQPHWRCG-JTQLQIEISA-N 1 2 235.287 0.941 20 30 BCEDLO C[C@@H]1CC(NC(=O)Cc2[nH]cc[nH+]2)=NO1 ZINC000831399328 587601932 /nfs/dbraw/zinc/60/19/32/587601932.db2.gz LUWMXKACAQDAFN-ZCFIWIBFSA-N 1 2 208.221 0.191 20 30 BCEDLO Cn1cc(C=[NH+]N[C@H]2CCOC2(C)C)c(=O)[nH]1 ZINC000835020070 587778848 /nfs/dbraw/zinc/77/88/48/587778848.db2.gz DHMHUEPXQYIMGA-VIFPVBQESA-N 1 2 238.291 0.617 20 30 BCEDLO C#CCO[C@@H](C)C(=O)O[C@H]1CC[N@H+](CCF)C1 ZINC000835370908 587798723 /nfs/dbraw/zinc/79/87/23/587798723.db2.gz KYJUXTODEIQNHG-QWRGUYRKSA-N 1 2 243.278 0.612 20 30 BCEDLO C#CCO[C@@H](C)C(=O)O[C@H]1CC[N@@H+](CCF)C1 ZINC000835370908 587798724 /nfs/dbraw/zinc/79/87/24/587798724.db2.gz KYJUXTODEIQNHG-QWRGUYRKSA-N 1 2 243.278 0.612 20 30 BCEDLO C[C@H]1CCCCN1C(=O)CO[NH+]=C(N)CCO ZINC000121419828 587807909 /nfs/dbraw/zinc/80/79/09/587807909.db2.gz ZLAATDHQDTVDOU-VIFPVBQESA-N 1 2 243.307 0.059 20 30 BCEDLO CON=CC(=O)NCc1c[nH+]c(C)cc1C ZINC000837103205 587853739 /nfs/dbraw/zinc/85/37/39/587853739.db2.gz BFYQRIIYIDLKLT-UHFFFAOYSA-N 1 2 221.260 0.947 20 30 BCEDLO CC(C)(CN=Nc1cccnn1)[NH+]1CCOCC1 ZINC000841626934 587961480 /nfs/dbraw/zinc/96/14/80/587961480.db2.gz UYZRULXCXOTASD-UHFFFAOYSA-N 1 2 249.318 0.985 20 30 BCEDLO CNC(=S)N(C)N=C1C[NH+]2CCC1CC2 ZINC000841647761 587966498 /nfs/dbraw/zinc/96/64/98/587966498.db2.gz IACLOJIQDNAILL-UHFFFAOYSA-N 1 2 226.349 0.504 20 30 BCEDLO Nc1nc(N)c(C=NO[C@@H]2CCCCO2)c[nH+]1 ZINC000842529822 588033455 /nfs/dbraw/zinc/03/34/55/588033455.db2.gz BPKKOSFWTHYOCW-MRVPVSSYSA-N 1 2 237.263 0.518 20 30 BCEDLO Nc1nc(N)c(C=NOC2CCOCC2)c[nH+]1 ZINC000842530669 588033973 /nfs/dbraw/zinc/03/39/73/588033973.db2.gz ZYHWGRIQXJYQKP-UHFFFAOYSA-N 1 2 237.263 0.171 20 30 BCEDLO Nc1nc(N)c(C=NOCCC(F)(F)F)c[nH+]1 ZINC000842531264 588034490 /nfs/dbraw/zinc/03/44/90/588034490.db2.gz IRWJRYXEODZOSK-UHFFFAOYSA-N 1 2 249.196 0.944 20 30 BCEDLO CCn1c[nH+]cc1C=NN(C)[C@@H](C)CO ZINC000842538262 588036458 /nfs/dbraw/zinc/03/64/58/588036458.db2.gz JLMXWVCZOVMWSR-VIFPVBQESA-N 1 2 210.281 0.550 20 30 BCEDLO CCn1c[nH+]cc1C=NN(C)[C@H](C)CO ZINC000842538261 588036739 /nfs/dbraw/zinc/03/67/39/588036739.db2.gz JLMXWVCZOVMWSR-SECBINFHSA-N 1 2 210.281 0.550 20 30 BCEDLO C#CCCCO[NH+]=C(N)COC[C@H]1CCOC1 ZINC000842660719 588050532 /nfs/dbraw/zinc/05/05/32/588050532.db2.gz JQTWLLKMGICPJD-NSHDSACASA-N 1 2 240.303 0.951 20 30 BCEDLO C#CCOCCNC(=O)[C@@H]1CCc2c[nH+]cn2C1 ZINC000844139504 588169967 /nfs/dbraw/zinc/16/99/67/588169967.db2.gz PITPDVYDZPNUQT-LLVKDONJSA-N 1 2 247.298 0.212 20 30 BCEDLO Cc1ccc(C(=O)N[C@@](C)(C#N)C[NH+](C)C)nc1 ZINC000844529553 588200482 /nfs/dbraw/zinc/20/04/82/588200482.db2.gz TVTRTTRRRMODRK-ZDUSSCGKSA-N 1 2 246.314 0.964 20 30 BCEDLO CC(C)[C@@H](F)C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000844527171 588200590 /nfs/dbraw/zinc/20/05/90/588200590.db2.gz MFHPVDDPEGHANW-MWLCHTKSSA-N 1 2 229.299 0.941 20 30 BCEDLO C/C=C(\C)C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000844529729 588200686 /nfs/dbraw/zinc/20/06/86/588200686.db2.gz VRQLCYSHYOQUDD-OALRPVAKSA-N 1 2 209.293 0.913 20 30 BCEDLO CS/C=C/C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000844527870 588200822 /nfs/dbraw/zinc/20/08/22/588200822.db2.gz CSFPIHKKEVGFEB-PORFMDCZSA-N 1 2 227.333 0.823 20 30 BCEDLO C=CCC[N@@H+](C)Cn1nc(C)n(C)c1=O ZINC000844702786 588213999 /nfs/dbraw/zinc/21/39/99/588213999.db2.gz NHWAAPAYJJRGDY-UHFFFAOYSA-N 1 2 210.281 0.356 20 30 BCEDLO C=CCC[N@H+](C)Cn1nc(C)n(C)c1=O ZINC000844702786 588214000 /nfs/dbraw/zinc/21/40/00/588214000.db2.gz NHWAAPAYJJRGDY-UHFFFAOYSA-N 1 2 210.281 0.356 20 30 BCEDLO COC[C@@H](C#N)OC(=O)C[C@@H](C)n1cc[nH+]c1 ZINC000845285182 588225700 /nfs/dbraw/zinc/22/57/00/588225700.db2.gz PVPXQVPSMHQSDH-NXEZZACHSA-N 1 2 237.259 0.916 20 30 BCEDLO C#CCOCCC(=O)NCCc1c[nH+]cn1C ZINC000121570880 588231396 /nfs/dbraw/zinc/23/13/96/588231396.db2.gz LEXJAEPOINJVQG-UHFFFAOYSA-N 1 2 235.287 0.119 20 30 BCEDLO CCON(C)C(=O)CNc1cc(C)[nH+]cc1C#N ZINC000845718909 588242309 /nfs/dbraw/zinc/24/23/09/588242309.db2.gz PTMVDCSPBFVKDL-UHFFFAOYSA-N 1 2 248.286 0.505 20 30 BCEDLO C[C@H](CC(=O)NCCC#N)n1cc[nH+]c1 ZINC000846030330 588254288 /nfs/dbraw/zinc/25/42/88/588254288.db2.gz BVTVNBRMMMUJBG-SECBINFHSA-N 1 2 206.249 0.864 20 30 BCEDLO C=C(C)CONC(=O)CC[NH+]1CCOCC1 ZINC000846539488 588269632 /nfs/dbraw/zinc/26/96/32/588269632.db2.gz IPPGYLNHFBOUHL-UHFFFAOYSA-N 1 2 228.292 0.333 20 30 BCEDLO C=C(C)CONC(=O)CCn1cc[nH+]c1 ZINC000846539314 588272235 /nfs/dbraw/zinc/27/22/35/588272235.db2.gz UCWPRJQCQGOMJR-UHFFFAOYSA-N 1 2 209.249 0.897 20 30 BCEDLO C=C[C@H](C)ONC(=O)CC[NH+]1CCOCC1 ZINC000846548537 588274833 /nfs/dbraw/zinc/27/48/33/588274833.db2.gz FQYXUXYKBHRMOZ-JTQLQIEISA-N 1 2 228.292 0.331 20 30 BCEDLO C#C[C@@H]1CCC[N@@H+](Cc2n[nH]c(=O)[nH]2)C1 ZINC000847021075 588303001 /nfs/dbraw/zinc/30/30/01/588303001.db2.gz IQTZLSGJJRVCGO-MRVPVSSYSA-N 1 2 206.249 0.356 20 30 BCEDLO C#C[C@@H]1CCC[N@H+](Cc2n[nH]c(=O)[nH]2)C1 ZINC000847021075 588303002 /nfs/dbraw/zinc/30/30/02/588303002.db2.gz IQTZLSGJJRVCGO-MRVPVSSYSA-N 1 2 206.249 0.356 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@@](C)(CC)CO)CC1 ZINC000847489649 588314220 /nfs/dbraw/zinc/31/42/20/588314220.db2.gz RHXJUTZXXYOVCS-ZDUSSCGKSA-N 1 2 238.331 0.172 20 30 BCEDLO CS(=O)(=O)NN=C1CCC[N@@H+]2CCCC[C@H]12 ZINC000848407458 588378342 /nfs/dbraw/zinc/37/83/42/588378342.db2.gz OWUOPLIRGRCJBZ-SNVBAGLBSA-N 1 2 245.348 0.540 20 30 BCEDLO CS(=O)(=O)NN=C1CCC[N@H+]2CCCC[C@H]12 ZINC000848407458 588378344 /nfs/dbraw/zinc/37/83/44/588378344.db2.gz OWUOPLIRGRCJBZ-SNVBAGLBSA-N 1 2 245.348 0.540 20 30 BCEDLO Cn1cncc1C=NNCCCn1cc[nH+]c1 ZINC000848419516 588383078 /nfs/dbraw/zinc/38/30/78/588383078.db2.gz YNMYZXRSOYYWAL-UHFFFAOYSA-N 1 2 232.291 0.630 20 30 BCEDLO C#C[C@H]1CCC[N@@H+](Cn2cnc(C(=O)OC)n2)C1 ZINC000848492926 588386758 /nfs/dbraw/zinc/38/67/58/588386758.db2.gz HRSGMQNSJZCSDE-JTQLQIEISA-N 1 2 248.286 0.367 20 30 BCEDLO C#C[C@H]1CCC[N@H+](Cn2cnc(C(=O)OC)n2)C1 ZINC000848492926 588386760 /nfs/dbraw/zinc/38/67/60/588386760.db2.gz HRSGMQNSJZCSDE-JTQLQIEISA-N 1 2 248.286 0.367 20 30 BCEDLO C#C[C@H]1CCC[N@@H+](Cn2cc(C(=O)OC)nn2)C1 ZINC000848492522 588387237 /nfs/dbraw/zinc/38/72/37/588387237.db2.gz CUPDQWLSVAYMEG-JTQLQIEISA-N 1 2 248.286 0.367 20 30 BCEDLO C#C[C@H]1CCC[N@H+](Cn2cc(C(=O)OC)nn2)C1 ZINC000848492522 588387239 /nfs/dbraw/zinc/38/72/39/588387239.db2.gz CUPDQWLSVAYMEG-JTQLQIEISA-N 1 2 248.286 0.367 20 30 BCEDLO C#CCSCCNc1nc[nH+]c(N)c1OC ZINC000848666193 588404602 /nfs/dbraw/zinc/40/46/02/588404602.db2.gz ZGAAPQHXWFDUQC-UHFFFAOYSA-N 1 2 238.316 0.846 20 30 BCEDLO C#CCSCCNc1[nH+]cnc(N)c1OC ZINC000848666193 588404604 /nfs/dbraw/zinc/40/46/04/588404604.db2.gz ZGAAPQHXWFDUQC-UHFFFAOYSA-N 1 2 238.316 0.846 20 30 BCEDLO C#CCCCS(=O)(=O)N(C)Cc1c[nH+]c[nH]1 ZINC000849406719 588476910 /nfs/dbraw/zinc/47/69/10/588476910.db2.gz AYTFQEACXYUDNN-UHFFFAOYSA-N 1 2 241.316 0.585 20 30 BCEDLO C#CCCCS(=O)(=O)N(C)Cc1c[nH]c[nH+]1 ZINC000849406719 588476911 /nfs/dbraw/zinc/47/69/11/588476911.db2.gz AYTFQEACXYUDNN-UHFFFAOYSA-N 1 2 241.316 0.585 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@@H](C)CSC)CC1 ZINC000109023060 588511573 /nfs/dbraw/zinc/51/15/73/588511573.db2.gz IUDXBJKOZALGOS-NSHDSACASA-N 1 2 240.372 0.763 20 30 BCEDLO CCOCC[NH+]1CC(OC(=O)[C@H](C)CC#N)C1 ZINC000850964021 588580459 /nfs/dbraw/zinc/58/04/59/588580459.db2.gz WIUPSZFSLGUOHC-SNVBAGLBSA-N 1 2 240.303 0.800 20 30 BCEDLO C#CCOCC[N@@H+](C)[C@@H](C)CS(C)(=O)=O ZINC000851770132 588625585 /nfs/dbraw/zinc/62/55/85/588625585.db2.gz YZRZROWOFJNHIV-JTQLQIEISA-N 1 2 233.333 0.001 20 30 BCEDLO C#CCOCC[N@H+](C)[C@@H](C)CS(C)(=O)=O ZINC000851770132 588625586 /nfs/dbraw/zinc/62/55/86/588625586.db2.gz YZRZROWOFJNHIV-JTQLQIEISA-N 1 2 233.333 0.001 20 30 BCEDLO C#CCN1CC[NH+](Cc2cncs2)CC1 ZINC000851871387 588637207 /nfs/dbraw/zinc/63/72/07/588637207.db2.gz QABRIICNUDFPPE-UHFFFAOYSA-N 1 2 221.329 0.894 20 30 BCEDLO C#CCOCC[N@H+]1CCC[C@@H]1c1nncn1C ZINC000851884716 588640202 /nfs/dbraw/zinc/64/02/02/588640202.db2.gz AGMZMLZCYGNHFH-LLVKDONJSA-N 1 2 234.303 0.602 20 30 BCEDLO C#CCOCC[N@@H+]1CCC[C@@H]1c1nncn1C ZINC000851884716 588640203 /nfs/dbraw/zinc/64/02/03/588640203.db2.gz AGMZMLZCYGNHFH-LLVKDONJSA-N 1 2 234.303 0.602 20 30 BCEDLO C#CCOCC[N@@H+]1CCOC[C@]12CCOC2 ZINC000852013236 588655244 /nfs/dbraw/zinc/65/52/44/588655244.db2.gz RSDKABWIQQRNIY-GFCCVEGCSA-N 1 2 225.288 0.128 20 30 BCEDLO C#CCOCC[N@H+]1CCOC[C@]12CCOC2 ZINC000852013236 588655245 /nfs/dbraw/zinc/65/52/45/588655245.db2.gz RSDKABWIQQRNIY-GFCCVEGCSA-N 1 2 225.288 0.128 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1C[C@@H](OC)[C@H]1CCOC1 ZINC000852163441 588668867 /nfs/dbraw/zinc/66/88/67/588668867.db2.gz ZTYSLQSAXWPJPC-YNEHKIRRSA-N 1 2 239.315 0.372 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1C[C@@H](OC)[C@H]1CCOC1 ZINC000852163441 588668868 /nfs/dbraw/zinc/66/88/68/588668868.db2.gz ZTYSLQSAXWPJPC-YNEHKIRRSA-N 1 2 239.315 0.372 20 30 BCEDLO C#C[C@H](CC)NC(=O)N(C)Cc1c[nH+]c[nH]1 ZINC000852276576 588675280 /nfs/dbraw/zinc/67/52/80/588675280.db2.gz APNKVDWTSBMJMB-SECBINFHSA-N 1 2 220.276 0.963 20 30 BCEDLO C#C[C@H](CC)NC(=O)N(C)Cc1c[nH]c[nH+]1 ZINC000852276576 588675281 /nfs/dbraw/zinc/67/52/81/588675281.db2.gz APNKVDWTSBMJMB-SECBINFHSA-N 1 2 220.276 0.963 20 30 BCEDLO C=CCN1CC[C@@H]([N@@H+](CCF)CCOC)C1=O ZINC000852479389 588683192 /nfs/dbraw/zinc/68/31/92/588683192.db2.gz FLLAFQAFIXOWAN-LLVKDONJSA-N 1 2 244.310 0.691 20 30 BCEDLO C=CCN1CC[C@@H]([N@H+](CCF)CCOC)C1=O ZINC000852479389 588683193 /nfs/dbraw/zinc/68/31/93/588683193.db2.gz FLLAFQAFIXOWAN-LLVKDONJSA-N 1 2 244.310 0.691 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[NH+]1C[C@@H](C)C(=O)[C@H](C)C1 ZINC000852475251 588683326 /nfs/dbraw/zinc/68/33/26/588683326.db2.gz CXYBXICSBZSFFI-GMTAPVOTSA-N 1 2 236.315 0.281 20 30 BCEDLO C#CC[C@H](COC)NC(=O)Nc1cc[nH+]c(C)c1 ZINC000860847240 589123546 /nfs/dbraw/zinc/12/35/46/589123546.db2.gz IQOOWRYBSZDAPR-GFCCVEGCSA-N 1 2 247.298 0.972 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)Nc1cc(OC)n[nH]1 ZINC000862711337 589235875 /nfs/dbraw/zinc/23/58/75/589235875.db2.gz FOPWPQQVJZURKI-VIFPVBQESA-N 1 2 248.286 0.454 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1cc(OC)n[nH]1 ZINC000862711337 589235876 /nfs/dbraw/zinc/23/58/76/589235876.db2.gz FOPWPQQVJZURKI-VIFPVBQESA-N 1 2 248.286 0.454 20 30 BCEDLO C#CC[C@H](CCOC)[NH2+][C@H](CC)C(=O)OC ZINC000863390021 589286042 /nfs/dbraw/zinc/28/60/42/589286042.db2.gz GDHWJXBUQBDKJN-GHMZBOCLSA-N 1 2 227.304 0.956 20 30 BCEDLO C#CCOCCC(=O)NCCn1cc[nH+]c1 ZINC000119490764 589294671 /nfs/dbraw/zinc/29/46/71/589294671.db2.gz BCZYVFAWXQKYGN-UHFFFAOYSA-N 1 2 221.260 0.039 20 30 BCEDLO C#CC[C@H](CCOC)NC(=O)c1c[nH+]c(C)[nH]1 ZINC000863786805 589318180 /nfs/dbraw/zinc/31/81/80/589318180.db2.gz IQDSGYRGBJJMOC-SNVBAGLBSA-N 1 2 235.287 0.876 20 30 BCEDLO C#CC[C@H](COC)NC(=O)CCc1[nH]cc[nH+]1 ZINC000863802743 589319967 /nfs/dbraw/zinc/31/99/67/589319967.db2.gz CJDSTGSQXMLEED-SNVBAGLBSA-N 1 2 235.287 0.497 20 30 BCEDLO C#CC[C@@H](COC)NC(=O)[C@@H](C)Cc1c[nH+]c[nH]1 ZINC000863807006 589320720 /nfs/dbraw/zinc/32/07/20/589320720.db2.gz WKLFYWSGCAGNBX-QWRGUYRKSA-N 1 2 249.314 0.743 20 30 BCEDLO C#CC[C@@H](COC)NC(=O)[C@@H](C)Cc1c[nH]c[nH+]1 ZINC000863807006 589320721 /nfs/dbraw/zinc/32/07/21/589320721.db2.gz WKLFYWSGCAGNBX-QWRGUYRKSA-N 1 2 249.314 0.743 20 30 BCEDLO C=C1CC(C)(C(=O)N2CC[N@@H+](C)[C@H](CO)C2)C1 ZINC000864079362 589340925 /nfs/dbraw/zinc/34/09/25/589340925.db2.gz WVFOESZFFXYYMF-NSHDSACASA-N 1 2 238.331 0.478 20 30 BCEDLO C=C1CC(C)(C(=O)N2CC[N@H+](C)[C@H](CO)C2)C1 ZINC000864079362 589340927 /nfs/dbraw/zinc/34/09/27/589340927.db2.gz WVFOESZFFXYYMF-NSHDSACASA-N 1 2 238.331 0.478 20 30 BCEDLO N#C[C@@]1(C(=O)NCCn2cc[nH+]c2)CCCOC1 ZINC000864867947 589398767 /nfs/dbraw/zinc/39/87/67/589398767.db2.gz PXAYGGJTVFLSFT-LBPRGKRZSA-N 1 2 248.286 0.320 20 30 BCEDLO CO[C@H](C)C(N)=[NH+]OCCC1OCCO1 ZINC000120275354 589399012 /nfs/dbraw/zinc/39/90/12/589399012.db2.gz RQMWSMRFRFAFGR-SSDOTTSWSA-N 1 2 218.253 0.073 20 30 BCEDLO CCN(C[C@@H](C)C#N)C(=O)[C@@H](O)c1c[nH+]c[nH]1 ZINC000864905016 589400599 /nfs/dbraw/zinc/40/05/99/589400599.db2.gz UKRVBNNLVHFFDP-WPRPVWTQSA-N 1 2 236.275 0.451 20 30 BCEDLO CCN(CCC#N)C(=O)[C@H](O)c1c[nH+]c[nH]1 ZINC000864975382 589402843 /nfs/dbraw/zinc/40/28/43/589402843.db2.gz PMPSXJSHGZBTOW-SECBINFHSA-N 1 2 222.248 0.205 20 30 BCEDLO N#CCNC(=O)[C@H]1CCC[N@@H+](CC(F)F)C1 ZINC000865078342 589407725 /nfs/dbraw/zinc/40/77/25/589407725.db2.gz VLOKYRVDEOYQMH-QMMMGPOBSA-N 1 2 231.246 0.603 20 30 BCEDLO N#CCNC(=O)[C@H]1CCC[N@H+](CC(F)F)C1 ZINC000865078342 589407726 /nfs/dbraw/zinc/40/77/26/589407726.db2.gz VLOKYRVDEOYQMH-QMMMGPOBSA-N 1 2 231.246 0.603 20 30 BCEDLO C[C@H](CC#N)N(C)C(=O)[C@H](O)c1c[nH+]c[nH]1 ZINC000865164457 589412476 /nfs/dbraw/zinc/41/24/76/589412476.db2.gz FMKWRRSXVSGBNR-VXNVDRBHSA-N 1 2 222.248 0.204 20 30 BCEDLO C#CCCNC(=O)/C=C/C[NH+]1CCOCC1 ZINC000865852208 589465103 /nfs/dbraw/zinc/46/51/03/589465103.db2.gz PCCAMJHCPAZYCG-SNAWJCMRSA-N 1 2 222.288 0.014 20 30 BCEDLO C=C(Cl)CNC(=O)/C=C/C[NH+]1CCOCC1 ZINC000865962132 589470388 /nfs/dbraw/zinc/47/03/88/589470388.db2.gz VIHSNJCISOXTTK-NSCUHMNNSA-N 1 2 244.722 0.744 20 30 BCEDLO C=CCN(CCC#N)C(=O)[C@@H](O)c1c[nH+]c[nH]1 ZINC000868512538 589562027 /nfs/dbraw/zinc/56/20/27/589562027.db2.gz UPDDGLIRFUEXAB-JTQLQIEISA-N 1 2 234.259 0.371 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NCC(C)(C)F ZINC000869626173 589617795 /nfs/dbraw/zinc/61/77/95/589617795.db2.gz SUMVMSJMVLKORT-JTQLQIEISA-N 1 2 226.295 0.948 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NCC(C)(C)F ZINC000869626173 589617796 /nfs/dbraw/zinc/61/77/96/589617796.db2.gz SUMVMSJMVLKORT-JTQLQIEISA-N 1 2 226.295 0.948 20 30 BCEDLO N#CCC(=O)N1CC[NH2+][C@H](c2ccc(O)cc2)C1 ZINC000870086677 589644435 /nfs/dbraw/zinc/64/44/35/589644435.db2.gz CNABFADFZQIWAO-LBPRGKRZSA-N 1 2 245.282 0.779 20 30 BCEDLO N#Cc1ncn(Cc2[nH+]ccn2CC(F)F)n1 ZINC000871642917 589780704 /nfs/dbraw/zinc/78/07/04/589780704.db2.gz SNHUJSJYGJRVIN-UHFFFAOYSA-N 1 2 238.201 0.660 20 30 BCEDLO C#CCOCCO[NH+]=C(N)COC1CCC1 ZINC000871778388 589813718 /nfs/dbraw/zinc/81/37/18/589813718.db2.gz GOTQPZXWYNMNMQ-UHFFFAOYSA-N 1 2 226.276 0.704 20 30 BCEDLO C=C[C@@H]([NH2+]CCC[C@@H]1CCOC1=O)C(=O)OC ZINC000871933613 589833828 /nfs/dbraw/zinc/83/38/28/589833828.db2.gz SSTHTXITGJITAK-NXEZZACHSA-N 1 2 241.287 0.647 20 30 BCEDLO C(=NN1CCOCC1)c1c[nH]c2nc[nH+]cc12 ZINC000872328073 589913932 /nfs/dbraw/zinc/91/39/32/589913932.db2.gz NRUFCVKDIUPGJO-UHFFFAOYSA-N 1 2 231.259 0.576 20 30 BCEDLO C[C@H](CO)NN=Cc1c[nH]c2nc[nH+]cc12 ZINC000872355058 589916820 /nfs/dbraw/zinc/91/68/20/589916820.db2.gz CZLWXHDNKQDTMJ-SSDOTTSWSA-N 1 2 219.248 0.214 20 30 BCEDLO C#CCN(C(=O)[C@@H]1COCC[N@H+]1CC)C1CC1 ZINC000875556506 590165692 /nfs/dbraw/zinc/16/56/92/590165692.db2.gz RBHAEALVQHJIJV-LBPRGKRZSA-N 1 2 236.315 0.331 20 30 BCEDLO C#CCN(C(=O)[C@@H]1COCC[N@@H+]1CC)C1CC1 ZINC000875556506 590165693 /nfs/dbraw/zinc/16/56/93/590165693.db2.gz RBHAEALVQHJIJV-LBPRGKRZSA-N 1 2 236.315 0.331 20 30 BCEDLO C#CC[C@@H]([NH2+]CCCc1cnn(C)c1)C(=O)OC ZINC000877583953 590366809 /nfs/dbraw/zinc/36/68/09/590366809.db2.gz VWZMCOCAMWLMKT-GFCCVEGCSA-N 1 2 249.314 0.507 20 30 BCEDLO C#CC[C@H]([NH2+]C[C@](C)(CC)OC)C(=O)OC ZINC000877583039 590367249 /nfs/dbraw/zinc/36/72/49/590367249.db2.gz KTWJAABXUOXTRA-JQWIXIFHSA-N 1 2 227.304 0.956 20 30 BCEDLO C#CC[C@@H]([NH2+]CC1(COC)CCC1)C(=O)OC ZINC000877584329 590367785 /nfs/dbraw/zinc/36/77/85/590367785.db2.gz ZYXYFAMSMYVWOE-LLVKDONJSA-N 1 2 239.315 0.958 20 30 BCEDLO C[C@H](CCC#N)C[NH+]1CC2(C1)CNC(=O)O2 ZINC000877596328 590370254 /nfs/dbraw/zinc/37/02/54/590370254.db2.gz LDKNHZCYOOTRHX-SECBINFHSA-N 1 2 223.276 0.720 20 30 BCEDLO C=C(C)C[N@@H+](CC)Cc1nnc2c(=O)[nH]ccn12 ZINC000877936550 590453261 /nfs/dbraw/zinc/45/32/61/590453261.db2.gz XSMCIWKZAYOQPW-UHFFFAOYSA-N 1 2 247.302 0.816 20 30 BCEDLO C=C(C)C[N@H+](CC)Cc1nnc2c(=O)[nH]ccn12 ZINC000877936550 590453262 /nfs/dbraw/zinc/45/32/62/590453262.db2.gz XSMCIWKZAYOQPW-UHFFFAOYSA-N 1 2 247.302 0.816 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@H+](CC)CC(=O)N(C)C ZINC000877957843 590457258 /nfs/dbraw/zinc/45/72/58/590457258.db2.gz DIUHTMIQCNPNQW-SNVBAGLBSA-N 1 2 242.319 0.514 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@@H+](CC)CC(=O)N(C)C ZINC000877957843 590457260 /nfs/dbraw/zinc/45/72/60/590457260.db2.gz DIUHTMIQCNPNQW-SNVBAGLBSA-N 1 2 242.319 0.514 20 30 BCEDLO C=CC[C@@H]([NH2+]CCn1cccn1)C(=O)OC ZINC000878079482 590487685 /nfs/dbraw/zinc/48/76/85/590487685.db2.gz VZPQMHQJUPEHHX-SNVBAGLBSA-N 1 2 223.276 0.590 20 30 BCEDLO C=CC[C@@H](C(=O)OC)N(C)Cc1[nH]cc[nH+]1 ZINC000878315843 590542040 /nfs/dbraw/zinc/54/20/40/590542040.db2.gz WXIBLPBADFXUCQ-VIFPVBQESA-N 1 2 223.276 0.959 20 30 BCEDLO C[C@@]1(C#N)CCC[N@H+](CCn2cnnn2)C1 ZINC000878406561 590561342 /nfs/dbraw/zinc/56/13/42/590561342.db2.gz YDBAFOMGJOZADE-JTQLQIEISA-N 1 2 220.280 0.299 20 30 BCEDLO C[C@@]1(C#N)CCC[N@@H+](CCn2cnnn2)C1 ZINC000878406561 590561343 /nfs/dbraw/zinc/56/13/43/590561343.db2.gz YDBAFOMGJOZADE-JTQLQIEISA-N 1 2 220.280 0.299 20 30 BCEDLO C=CC[C@H]([NH2+][C@@H](CO)C1CC1)C(=O)OC ZINC000878419023 590563586 /nfs/dbraw/zinc/56/35/86/590563586.db2.gz CYBIGDJNAKXCOW-UWVGGRQHSA-N 1 2 213.277 0.465 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@@H+]1CC[C@@](O)(C(F)F)C1 ZINC000878669635 590607100 /nfs/dbraw/zinc/60/71/00/590607100.db2.gz JCFNDEGDVALVKX-KWQFWETISA-N 1 2 249.257 0.806 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@H+]1CC[C@@](O)(C(F)F)C1 ZINC000878669635 590607102 /nfs/dbraw/zinc/60/71/02/590607102.db2.gz JCFNDEGDVALVKX-KWQFWETISA-N 1 2 249.257 0.806 20 30 BCEDLO CCCS(=O)(=O)CC[NH2+][C@@H](C)CC#N ZINC000878816311 590626866 /nfs/dbraw/zinc/62/68/66/590626866.db2.gz GCWAIGCFNVEZJK-VIFPVBQESA-N 1 2 218.322 0.703 20 30 BCEDLO C[C@@H](CC#N)[NH2+]C[C@@](O)(C(N)=O)c1ccccc1 ZINC000878821499 590627675 /nfs/dbraw/zinc/62/76/75/590627675.db2.gz ZPCUSJSOTGEXFC-GWCFXTLKSA-N 1 2 247.298 0.251 20 30 BCEDLO C#CC[N@H+](C[C@@H](O)C(F)(F)F)C1CSC1 ZINC000878910032 590646707 /nfs/dbraw/zinc/64/67/07/590646707.db2.gz MPQJYNGDZQQOPY-MRVPVSSYSA-N 1 2 239.262 0.960 20 30 BCEDLO C=CC[C@@H](C(=O)OC)N(C)Cc1c[nH]c[nH+]1 ZINC000878884453 590639859 /nfs/dbraw/zinc/63/98/59/590639859.db2.gz DFPJMEMMQXIOGP-JTQLQIEISA-N 1 2 223.276 0.959 20 30 BCEDLO C=CC[C@@H](C(=O)OC)N(C)Cc1c[nH+]c[nH]1 ZINC000878884453 590639855 /nfs/dbraw/zinc/63/98/55/590639855.db2.gz DFPJMEMMQXIOGP-JTQLQIEISA-N 1 2 223.276 0.959 20 30 BCEDLO C#CC[N@@H+](C[C@@H](O)C(F)(F)F)C1CSC1 ZINC000878910032 590646704 /nfs/dbraw/zinc/64/67/04/590646704.db2.gz MPQJYNGDZQQOPY-MRVPVSSYSA-N 1 2 239.262 0.960 20 30 BCEDLO C#CC[N@H+](CCc1c[nH]nn1)C1CSC1 ZINC000878910695 590647814 /nfs/dbraw/zinc/64/78/14/590647814.db2.gz QYMFFXRKRBTGLX-UHFFFAOYSA-N 1 2 222.317 0.398 20 30 BCEDLO C#CC[N@@H+](CCc1c[nH]nn1)C1CSC1 ZINC000878910695 590647815 /nfs/dbraw/zinc/64/78/15/590647815.db2.gz QYMFFXRKRBTGLX-UHFFFAOYSA-N 1 2 222.317 0.398 20 30 BCEDLO C#CC[N@H+](CCc1cn[nH]n1)C1CSC1 ZINC000878910695 590647817 /nfs/dbraw/zinc/64/78/17/590647817.db2.gz QYMFFXRKRBTGLX-UHFFFAOYSA-N 1 2 222.317 0.398 20 30 BCEDLO C#CC[N@@H+](CCc1cn[nH]n1)C1CSC1 ZINC000878910695 590647819 /nfs/dbraw/zinc/64/78/19/590647819.db2.gz QYMFFXRKRBTGLX-UHFFFAOYSA-N 1 2 222.317 0.398 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@H+](C)C[C@H]1COCCO1 ZINC000878934659 590655004 /nfs/dbraw/zinc/65/50/04/590655004.db2.gz PMSOXONBLUREEV-QWRGUYRKSA-N 1 2 243.303 0.451 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@@H+](C)C[C@H]1COCCO1 ZINC000878934659 590655009 /nfs/dbraw/zinc/65/50/09/590655009.db2.gz PMSOXONBLUREEV-QWRGUYRKSA-N 1 2 243.303 0.451 20 30 BCEDLO COC(=O)CC[N@H+](CC#N)C[C@H]1CCO[C@@H]1C ZINC000879471867 590775701 /nfs/dbraw/zinc/77/57/01/590775701.db2.gz IHUGNWLKXXPSNU-GHMZBOCLSA-N 1 2 240.303 0.800 20 30 BCEDLO COC(=O)CC[N@@H+](CC#N)C[C@H]1CCO[C@@H]1C ZINC000879471867 590775704 /nfs/dbraw/zinc/77/57/04/590775704.db2.gz IHUGNWLKXXPSNU-GHMZBOCLSA-N 1 2 240.303 0.800 20 30 BCEDLO COC(=O)CC[N@H+](CC#N)C[C@@H]1CCO[C@H]1C ZINC000879471869 590775916 /nfs/dbraw/zinc/77/59/16/590775916.db2.gz IHUGNWLKXXPSNU-QWRGUYRKSA-N 1 2 240.303 0.800 20 30 BCEDLO COC(=O)CC[N@@H+](CC#N)C[C@@H]1CCO[C@H]1C ZINC000879471869 590775920 /nfs/dbraw/zinc/77/59/20/590775920.db2.gz IHUGNWLKXXPSNU-QWRGUYRKSA-N 1 2 240.303 0.800 20 30 BCEDLO C=C(C)C[NH+]1CCN([S@](C)(=N)=O)CC1 ZINC000879939057 590892476 /nfs/dbraw/zinc/89/24/76/590892476.db2.gz KVTWNXVBFAEUPR-AWEZNQCLSA-N 1 2 217.338 0.772 20 30 BCEDLO C=C(C)[C@H](CO)[NH+]1CCN([S@](C)(=N)=O)CC1 ZINC000879945471 590893802 /nfs/dbraw/zinc/89/38/02/590893802.db2.gz OVWVILONNIWNCY-QFYYESIMSA-N 1 2 247.364 0.133 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)COCCC)CC1 ZINC000128110016 590895595 /nfs/dbraw/zinc/89/55/95/590895595.db2.gz HIKNDKLSSGEPLD-UHFFFAOYSA-N 1 2 224.304 0.190 20 30 BCEDLO C#CCOCC[NH2+][C@@H](CC1CC1)C(=O)OCC ZINC000879980170 590902187 /nfs/dbraw/zinc/90/21/87/590902187.db2.gz GJZFHUSFHMAIKH-LBPRGKRZSA-N 1 2 239.315 0.958 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)CCCOC)CC1 ZINC000128166061 590917502 /nfs/dbraw/zinc/91/75/02/590917502.db2.gz DMBTVOWRWNOKBE-UHFFFAOYSA-N 1 2 224.304 0.190 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@@H](C)OCC)CC1 ZINC000128191245 590920402 /nfs/dbraw/zinc/92/04/02/590920402.db2.gz UXLVQLKLKCDZEX-LLVKDONJSA-N 1 2 224.304 0.189 20 30 BCEDLO COC(=O)[C@H]([NH2+]CCCC#N)C1CCOCC1 ZINC000880338022 591008392 /nfs/dbraw/zinc/00/83/92/591008392.db2.gz VGHQLYIHIAWUFO-LLVKDONJSA-N 1 2 240.303 0.848 20 30 BCEDLO C#CCC[NH2+][C@@H](C(=O)OC)C1CCOCC1 ZINC000880339661 591008501 /nfs/dbraw/zinc/00/85/01/591008501.db2.gz OFEDYZZOYAOJLT-LLVKDONJSA-N 1 2 225.288 0.568 20 30 BCEDLO C=C(Cl)C[N@@H+]1CCC(=O)NCC12COC2 ZINC000880398628 591022070 /nfs/dbraw/zinc/02/20/70/591022070.db2.gz OQMMJDAHHWULOI-UHFFFAOYSA-N 1 2 230.695 0.330 20 30 BCEDLO C=C(Cl)C[N@H+]1CCC(=O)NCC12COC2 ZINC000880398628 591022071 /nfs/dbraw/zinc/02/20/71/591022071.db2.gz OQMMJDAHHWULOI-UHFFFAOYSA-N 1 2 230.695 0.330 20 30 BCEDLO C=C(C)C[C@H](CO)NC(=O)CCc1[nH]cc[nH+]1 ZINC000882900620 591470772 /nfs/dbraw/zinc/47/07/72/591470772.db2.gz PAEDVSZNKNZWAX-SNVBAGLBSA-N 1 2 237.303 0.786 20 30 BCEDLO C=CCN(CC=C)C(=O)[C@@H](C)O[NH+]=C(N)CO ZINC000883010880 591510962 /nfs/dbraw/zinc/51/09/62/591510962.db2.gz CZUOOEJUVQEHEZ-SECBINFHSA-N 1 2 241.291 0.066 20 30 BCEDLO C#CC[C@H](CO)[NH2+]Cc1nn(C)c(C)c1Cl ZINC000883125391 591545040 /nfs/dbraw/zinc/54/50/40/591545040.db2.gz HTIWUVZTDGZXLF-SECBINFHSA-N 1 2 241.722 0.856 20 30 BCEDLO CO[C@@H](C)C(N)=[NH+]OC[C@@H](O)COC(C)C ZINC000133790956 591856989 /nfs/dbraw/zinc/85/69/89/591856989.db2.gz ZUNKCSZXPLEYSF-IUCAKERBSA-N 1 2 234.296 0.096 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)C(C)(C)COC)CC1 ZINC000134173351 591897794 /nfs/dbraw/zinc/89/77/94/591897794.db2.gz MDGFKENWJRTGKZ-UHFFFAOYSA-N 1 2 238.331 0.436 20 30 BCEDLO C#CC[C@@H](CO)Nc1cc[nH+]c(CC)n1 ZINC000884512956 591961931 /nfs/dbraw/zinc/96/19/31/591961931.db2.gz VGGOSAAWPLVBPR-VIFPVBQESA-N 1 2 205.261 0.835 20 30 BCEDLO C#C[C@@H]1COCCN1c1cc[nH+]c(CC)n1 ZINC000884528546 591967799 /nfs/dbraw/zinc/96/77/99/591967799.db2.gz SBKBSLRHPQWDSE-SNVBAGLBSA-N 1 2 217.272 0.877 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N1CCCC(=O)[C@@H]1C ZINC000885039398 592036359 /nfs/dbraw/zinc/03/63/59/592036359.db2.gz FLSAIWTVYDWRHQ-RYUDHWBXSA-N 1 2 248.326 0.664 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N1CCCC(=O)[C@@H]1C ZINC000885039398 592036360 /nfs/dbraw/zinc/03/63/60/592036360.db2.gz FLSAIWTVYDWRHQ-RYUDHWBXSA-N 1 2 248.326 0.664 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1C[C@@H](O)CC1(C#N)CCC1 ZINC000886243034 592183526 /nfs/dbraw/zinc/18/35/26/592183526.db2.gz MNADYXUBJGVURR-STQMWFEESA-N 1 2 248.326 0.765 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1C[C@@H](O)CC1(C#N)CCC1 ZINC000886243034 592183528 /nfs/dbraw/zinc/18/35/28/592183528.db2.gz MNADYXUBJGVURR-STQMWFEESA-N 1 2 248.326 0.765 20 30 BCEDLO CC#CCN1CC[N@H+](CC#CC)C[C@@H]1CO ZINC000886371271 592220873 /nfs/dbraw/zinc/22/08/73/592220873.db2.gz IETVBCJACVDGPA-CYBMUJFWSA-N 1 2 220.316 0.012 20 30 BCEDLO CC#CCN1CC[N@@H+](CC#CC)C[C@@H]1CO ZINC000886371271 592220874 /nfs/dbraw/zinc/22/08/74/592220874.db2.gz IETVBCJACVDGPA-CYBMUJFWSA-N 1 2 220.316 0.012 20 30 BCEDLO CC#CCN1CC[N@H+](CC#CC)[C@@H](CO)C1 ZINC000886371271 592220875 /nfs/dbraw/zinc/22/08/75/592220875.db2.gz IETVBCJACVDGPA-CYBMUJFWSA-N 1 2 220.316 0.012 20 30 BCEDLO CC#CCN1CC[N@@H+](CC#CC)[C@@H](CO)C1 ZINC000886371271 592220876 /nfs/dbraw/zinc/22/08/76/592220876.db2.gz IETVBCJACVDGPA-CYBMUJFWSA-N 1 2 220.316 0.012 20 30 BCEDLO C[N@H+](Cc1ccncc1C#N)[C@@H]1COC[C@H]1O ZINC000886517451 592242437 /nfs/dbraw/zinc/24/24/37/592242437.db2.gz DQGSMCMSGKDZDU-VXGBXAGGSA-N 1 2 233.271 0.145 20 30 BCEDLO C[N@@H+](Cc1ccncc1C#N)[C@@H]1COC[C@H]1O ZINC000886517451 592242439 /nfs/dbraw/zinc/24/24/39/592242439.db2.gz DQGSMCMSGKDZDU-VXGBXAGGSA-N 1 2 233.271 0.145 20 30 BCEDLO C=C[C@H](O)C(=O)N1CCc2c([nH+]cn2CC)C1 ZINC000886611662 592276032 /nfs/dbraw/zinc/27/60/32/592276032.db2.gz LRHDVOZTPCTZPV-NSHDSACASA-N 1 2 235.287 0.335 20 30 BCEDLO C=CCC1(O)CC[NH+](Cc2nccc(N)n2)CC1 ZINC000886774444 592318164 /nfs/dbraw/zinc/31/81/64/592318164.db2.gz NQTAPANPCZYRKD-UHFFFAOYSA-N 1 2 248.330 0.962 20 30 BCEDLO C=CCC1(O)CC[NH+](Cc2cnn[nH]2)CC1 ZINC000886778704 592319318 /nfs/dbraw/zinc/31/93/18/592319318.db2.gz PBXAUFYTRVEYFV-UHFFFAOYSA-N 1 2 222.292 0.708 20 30 BCEDLO C=CCC1(O)CC[NH+](Cc2c[nH]nn2)CC1 ZINC000886778704 592319325 /nfs/dbraw/zinc/31/93/25/592319325.db2.gz PBXAUFYTRVEYFV-UHFFFAOYSA-N 1 2 222.292 0.708 20 30 BCEDLO C=CCC1(O)CC[NH+](Cc2cn[nH]n2)CC1 ZINC000886778704 592319330 /nfs/dbraw/zinc/31/93/30/592319330.db2.gz PBXAUFYTRVEYFV-UHFFFAOYSA-N 1 2 222.292 0.708 20 30 BCEDLO C#CCC1(NC(=O)[C@@H]2C[N@H+](C)CCO2)CCC1 ZINC000886792571 592324600 /nfs/dbraw/zinc/32/46/00/592324600.db2.gz FQUBJAMHNHTTDH-NSHDSACASA-N 1 2 236.315 0.379 20 30 BCEDLO C#CCC1(NC(=O)[C@@H]2C[N@@H+](C)CCO2)CCC1 ZINC000886792571 592324604 /nfs/dbraw/zinc/32/46/04/592324604.db2.gz FQUBJAMHNHTTDH-NSHDSACASA-N 1 2 236.315 0.379 20 30 BCEDLO Cc1[nH+]c[nH]c1CC(=O)N1CCO[C@@](C)(C#N)C1 ZINC000887684529 592542053 /nfs/dbraw/zinc/54/20/53/592542053.db2.gz KGJXNMVCHVHUQA-LBPRGKRZSA-N 1 2 248.286 0.402 20 30 BCEDLO N#C[C@H]1CCC[N@@H+](C[C@@H]2CCC(=O)O2)C1 ZINC000932153826 635601856 /nfs/dbraw/zinc/60/18/56/635601856.db2.gz BUBFZDHKRCFECH-ZJUUUORDSA-N 1 2 208.261 0.928 20 30 BCEDLO N#C[C@H]1CCC[N@H+](C[C@@H]2CCC(=O)O2)C1 ZINC000932153826 635601858 /nfs/dbraw/zinc/60/18/58/635601858.db2.gz BUBFZDHKRCFECH-ZJUUUORDSA-N 1 2 208.261 0.928 20 30 BCEDLO COC[C@H]1COCC[N@@H+]1CCOCCC#N ZINC000933328800 631262105 /nfs/dbraw/zinc/26/21/05/631262105.db2.gz CUVUCBWZZCWQCF-NSHDSACASA-N 1 2 228.292 0.264 20 30 BCEDLO COC[C@H]1COCC[N@H+]1CCOCCC#N ZINC000933328800 631262108 /nfs/dbraw/zinc/26/21/08/631262108.db2.gz CUVUCBWZZCWQCF-NSHDSACASA-N 1 2 228.292 0.264 20 30 BCEDLO C[C@@]1(C#N)CN(CCn2cc[nH+]c2)CCO1 ZINC000933604550 631456307 /nfs/dbraw/zinc/45/63/07/631456307.db2.gz PREWALAHVVUNCU-LLVKDONJSA-N 1 2 220.276 0.498 20 30 BCEDLO C#CC1(O)C[NH+](C[C@@H](OC)C2CCC2)C1 ZINC000934450701 631842056 /nfs/dbraw/zinc/84/20/56/631842056.db2.gz OQZDBQQNALVVSI-LLVKDONJSA-N 1 2 209.289 0.481 20 30 BCEDLO C=CC[N@@H+]1CCO[C@]2(CCN(C(=O)CC)C2)C1 ZINC000972186181 631843419 /nfs/dbraw/zinc/84/34/19/631843419.db2.gz FWWAILFOXMNBPR-CYBMUJFWSA-N 1 2 238.331 0.886 20 30 BCEDLO C=CC[N@H+]1CCO[C@]2(CCN(C(=O)CC)C2)C1 ZINC000972186181 631843427 /nfs/dbraw/zinc/84/34/27/631843427.db2.gz FWWAILFOXMNBPR-CYBMUJFWSA-N 1 2 238.331 0.886 20 30 BCEDLO C=CC[C@@H]1CC[N@H+]1Cc1nc(N)nc(N)n1 ZINC000934472190 631865808 /nfs/dbraw/zinc/86/58/08/631865808.db2.gz POLZERMIYDJBKM-SSDOTTSWSA-N 1 2 220.280 0.186 20 30 BCEDLO C=CC[C@@H]1CC[N@@H+]1Cc1nc(N)nc(N)n1 ZINC000934472190 631865810 /nfs/dbraw/zinc/86/58/10/631865810.db2.gz POLZERMIYDJBKM-SSDOTTSWSA-N 1 2 220.280 0.186 20 30 BCEDLO C#CC[N@@H+]1CCO[C@]2(CCN(C(=O)C3CC3)C2)C1 ZINC000972208938 631872785 /nfs/dbraw/zinc/87/27/85/631872785.db2.gz VWKAIMMKIMZFHZ-CQSZACIVSA-N 1 2 248.326 0.333 20 30 BCEDLO C#CC[N@H+]1CCO[C@]2(CCN(C(=O)C3CC3)C2)C1 ZINC000972208938 631872788 /nfs/dbraw/zinc/87/27/88/631872788.db2.gz VWKAIMMKIMZFHZ-CQSZACIVSA-N 1 2 248.326 0.333 20 30 BCEDLO N#CCCNC(=O)NCCCn1cc[nH+]c1 ZINC000426430040 635717229 /nfs/dbraw/zinc/71/72/29/635717229.db2.gz MLAWPWAWDXUETQ-UHFFFAOYSA-N 1 2 221.264 0.486 20 30 BCEDLO N#C[C@H]1CCC[N@@H+](C[C@@H]2CCC(=O)N2)C1 ZINC000308944251 632562580 /nfs/dbraw/zinc/56/25/80/632562580.db2.gz UAWOPNJOAGDVDH-ZJUUUORDSA-N 1 2 207.277 0.501 20 30 BCEDLO N#C[C@H]1CCC[N@H+](C[C@@H]2CCC(=O)N2)C1 ZINC000308944251 632562585 /nfs/dbraw/zinc/56/25/85/632562585.db2.gz UAWOPNJOAGDVDH-ZJUUUORDSA-N 1 2 207.277 0.501 20 30 BCEDLO N#C[C@@H]1CCCN(C(=O)Cc2c[nH+]c[nH]2)C1 ZINC000928231796 635838606 /nfs/dbraw/zinc/83/86/06/635838606.db2.gz NFYKJFXEPZJHEV-VIFPVBQESA-N 1 2 218.260 0.714 20 30 BCEDLO C[C@@H](C#N)C(=O)N1C[C@H]2CC[C@@H](C1)[N@H+]2CCF ZINC001029244438 636035550 /nfs/dbraw/zinc/03/55/50/636035550.db2.gz HAYHTTQVDDPPFH-GARJFASQSA-N 1 2 239.294 0.791 20 30 BCEDLO C[C@@H](C#N)C(=O)N1C[C@H]2CC[C@@H](C1)[N@@H+]2CCF ZINC001029244438 636035558 /nfs/dbraw/zinc/03/55/58/636035558.db2.gz HAYHTTQVDDPPFH-GARJFASQSA-N 1 2 239.294 0.791 20 30 BCEDLO C[C@H](C#N)C(=O)N1C[C@H]2CC[C@@H](C1)[N@H+]2CCF ZINC001029244439 636036044 /nfs/dbraw/zinc/03/60/44/636036044.db2.gz HAYHTTQVDDPPFH-MXWKQRLJSA-N 1 2 239.294 0.791 20 30 BCEDLO C[C@H](C#N)C(=O)N1C[C@H]2CC[C@@H](C1)[N@@H+]2CCF ZINC001029244439 636036047 /nfs/dbraw/zinc/03/60/47/636036047.db2.gz HAYHTTQVDDPPFH-MXWKQRLJSA-N 1 2 239.294 0.791 20 30 BCEDLO C[C@@H]([NH2+][C@H]1CCCN(O)C1=O)c1cnccn1 ZINC000895157325 636099777 /nfs/dbraw/zinc/09/97/77/636099777.db2.gz APZXAFOXNADVNL-BDAKNGLRSA-N 1 2 236.275 0.507 20 30 BCEDLO C[C@@H](C#N)OCC[N@@H+](C)Cc1cnc[nH]1 ZINC000852287117 633737189 /nfs/dbraw/zinc/73/71/89/633737189.db2.gz ABIZNOLBFRQSPA-VIFPVBQESA-N 1 2 208.265 0.770 20 30 BCEDLO C[C@@H](C#N)OCC[N@H+](C)Cc1cnc[nH]1 ZINC000852287117 633737183 /nfs/dbraw/zinc/73/71/83/633737183.db2.gz ABIZNOLBFRQSPA-VIFPVBQESA-N 1 2 208.265 0.770 20 30 BCEDLO C[C@@H](C#N)OCC[N@H+](C)Cc1c[nH]cn1 ZINC000852287117 633737198 /nfs/dbraw/zinc/73/71/98/633737198.db2.gz ABIZNOLBFRQSPA-VIFPVBQESA-N 1 2 208.265 0.770 20 30 BCEDLO C[C@@H](C#N)OCC[N@@H+](C)Cc1c[nH]cn1 ZINC000852287117 633737211 /nfs/dbraw/zinc/73/72/11/633737211.db2.gz ABIZNOLBFRQSPA-VIFPVBQESA-N 1 2 208.265 0.770 20 30 BCEDLO C[C@@H]1C[N@@H+](CC[N+](=O)[O-])C[C@H](C)N1CC#N ZINC000930827628 634125588 /nfs/dbraw/zinc/12/55/88/634125588.db2.gz GFTFSLJUTACMKJ-AOOOYVTPSA-N 1 2 226.280 0.181 20 30 BCEDLO C[C@@H]1C[N@H+](CC[N+](=O)[O-])C[C@H](C)N1CC#N ZINC000930827628 634125591 /nfs/dbraw/zinc/12/55/91/634125591.db2.gz GFTFSLJUTACMKJ-AOOOYVTPSA-N 1 2 226.280 0.181 20 30 BCEDLO C#CC1(O)CC[NH+]([C@H](C)c2ncccn2)CC1 ZINC000931151288 634229034 /nfs/dbraw/zinc/22/90/34/634229034.db2.gz JFZYFOMHYDVJJG-LLVKDONJSA-N 1 2 231.299 0.998 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1CNC(=O)c1cncs1 ZINC001027774578 635146666 /nfs/dbraw/zinc/14/66/66/635146666.db2.gz GYJDHRDEUATPPL-JTQLQIEISA-N 1 2 249.339 0.971 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1CNC(=O)c1cncs1 ZINC001027774578 635146671 /nfs/dbraw/zinc/14/66/71/635146671.db2.gz GYJDHRDEUATPPL-JTQLQIEISA-N 1 2 249.339 0.971 20 30 BCEDLO C#CCC[NH+]1CC(N(CC)C(=O)c2ncc[nH]2)C1 ZINC000950044562 635252508 /nfs/dbraw/zinc/25/25/08/635252508.db2.gz NTWYEPKYMKQIDB-UHFFFAOYSA-N 1 2 246.314 0.579 20 30 BCEDLO N#CCC[NH2+]Cc1cnc2cnccn12 ZINC000336739946 635256289 /nfs/dbraw/zinc/25/62/89/635256289.db2.gz TUMATHVLUJIUQD-UHFFFAOYSA-N 1 2 201.233 0.733 20 30 BCEDLO C#CC[N@H+]1CCCN(C(=O)c2cscn2)CC1 ZINC000980826386 635279493 /nfs/dbraw/zinc/27/94/93/635279493.db2.gz XLKDTGZBVFKUAB-UHFFFAOYSA-N 1 2 249.339 0.924 20 30 BCEDLO C#CC[N@@H+]1CCCN(C(=O)c2cscn2)CC1 ZINC000980826386 635279499 /nfs/dbraw/zinc/27/94/99/635279499.db2.gz XLKDTGZBVFKUAB-UHFFFAOYSA-N 1 2 249.339 0.924 20 30 BCEDLO C#CCN(C(=O)Cc1[nH]cc[nH+]1)C(C)C ZINC000928625257 636218507 /nfs/dbraw/zinc/21/85/07/636218507.db2.gz NYARTJJXNCJVRA-UHFFFAOYSA-N 1 2 205.261 0.822 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N[C@H]1COC[C@@H]1C ZINC000928900981 636481863 /nfs/dbraw/zinc/48/18/63/636481863.db2.gz FPQQNGRNOFKYJF-SRVKXCTJSA-N 1 2 236.315 0.235 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N[C@H]1COC[C@@H]1C ZINC000928900981 636481869 /nfs/dbraw/zinc/48/18/69/636481869.db2.gz FPQQNGRNOFKYJF-SRVKXCTJSA-N 1 2 236.315 0.235 20 30 BCEDLO C[C@H]1C[C@@H](NCC#N)CN1C(=O)Cc1c[nH+]c[nH]1 ZINC000989489256 636859601 /nfs/dbraw/zinc/85/96/01/636859601.db2.gz XCBGVQNWMIPJIS-GXSJLCMTSA-N 1 2 247.302 0.055 20 30 BCEDLO C=CCCCC(=O)N[C@H](CO)c1c[nH+]cn1C ZINC000898890123 637065158 /nfs/dbraw/zinc/06/51/58/637065158.db2.gz ZPPJHVXKYNJUGT-SNVBAGLBSA-N 1 2 237.303 0.926 20 30 BCEDLO CC#CC[NH2+]Cc1cn(-c2ncccn2)nn1 ZINC000899745152 637133814 /nfs/dbraw/zinc/13/38/14/637133814.db2.gz KGEGQXUANYVUJM-UHFFFAOYSA-N 1 2 228.259 0.170 20 30 BCEDLO N#CCN(C(=O)Cc1c[nH+]c[nH]1)C1CC1 ZINC000900360182 637184137 /nfs/dbraw/zinc/18/41/37/637184137.db2.gz IIFFDRMPVPBTDK-UHFFFAOYSA-N 1 2 204.233 0.467 20 30 BCEDLO C[C@@H]1/C(=C/c2c[nH+]cn2C)C(=O)c2ncnn21 ZINC000905086136 637585644 /nfs/dbraw/zinc/58/56/44/637585644.db2.gz RIJGZEBSIVDNGN-LVWLXAFTSA-N 1 2 229.243 0.853 20 30 BCEDLO C=CC[C@H]([NH2+]CCCNC(C)=O)C(=O)OC ZINC000905750949 637898608 /nfs/dbraw/zinc/89/86/08/637898608.db2.gz PCMYGHZKVUYRTH-JTQLQIEISA-N 1 2 228.292 0.220 20 30 BCEDLO C=CC[C@@H]([NH2+]CCC1(C)OCCO1)C(=O)OC ZINC000905765543 637921249 /nfs/dbraw/zinc/92/12/49/637921249.db2.gz PQBBEKNBDKVDEB-SNVBAGLBSA-N 1 2 243.303 0.847 20 30 BCEDLO C=CC[C@H](CO)NC(=O)CNc1cccc[nH+]1 ZINC000907364872 638363721 /nfs/dbraw/zinc/36/37/21/638363721.db2.gz ZTKGHSFKJWRQGR-SNVBAGLBSA-N 1 2 235.287 0.547 20 30 BCEDLO CC[C@H](CC#N)NC(=O)Cc1c[nH]c[nH+]1 ZINC000907388045 638370458 /nfs/dbraw/zinc/37/04/58/638370458.db2.gz LOPNAFMNTNCKJX-MRVPVSSYSA-N 1 2 206.249 0.761 20 30 BCEDLO C#CCN(C(=O)Cc1c[nH+]c[nH]1)C1CC1 ZINC000907393070 638371471 /nfs/dbraw/zinc/37/14/71/638371471.db2.gz JKJWFVHVTGSCIT-UHFFFAOYSA-N 1 2 203.245 0.576 20 30 BCEDLO C=C[C@@H]1OCC[C@H]1CNC(=O)Cc1c[nH]c[nH+]1 ZINC000911277644 639607252 /nfs/dbraw/zinc/60/72/52/639607252.db2.gz ZUJNGQXDGDTAIW-ONGXEEELSA-N 1 2 235.287 0.660 20 30 BCEDLO C#C[C@H]1CCC[N@@H+](CC(=O)Nc2cccnn2)C1 ZINC000930884611 639971598 /nfs/dbraw/zinc/97/15/98/639971598.db2.gz GPWZRRVGNVITDF-NSHDSACASA-N 1 2 244.298 0.760 20 30 BCEDLO C#C[C@H]1CCC[N@H+](CC(=O)Nc2cccnn2)C1 ZINC000930884611 639971600 /nfs/dbraw/zinc/97/16/00/639971600.db2.gz GPWZRRVGNVITDF-NSHDSACASA-N 1 2 244.298 0.760 20 30 BCEDLO C#CCC[N@@H+](CCOC)Cc1cn(CC)nn1 ZINC000931072253 640058765 /nfs/dbraw/zinc/05/87/65/640058765.db2.gz YSVKOVRSJWDPPY-UHFFFAOYSA-N 1 2 236.319 0.770 20 30 BCEDLO C#CCC[N@H+](CCOC)Cc1cn(CC)nn1 ZINC000931072253 640058769 /nfs/dbraw/zinc/05/87/69/640058769.db2.gz YSVKOVRSJWDPPY-UHFFFAOYSA-N 1 2 236.319 0.770 20 30 BCEDLO C#CC1(O)CC[NH+]([C@H](C)c2nnc(C)[nH]2)CC1 ZINC000931149268 640078605 /nfs/dbraw/zinc/07/86/05/640078605.db2.gz FWGRAHSJSPDODF-SECBINFHSA-N 1 2 234.303 0.634 20 30 BCEDLO C#CC1(O)CC[NH+](Cc2cn(CC)nn2)CC1 ZINC000931154197 640079698 /nfs/dbraw/zinc/07/96/98/640079698.db2.gz PGHNGSGVFQSSPU-UHFFFAOYSA-N 1 2 234.303 0.258 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+]1Cc2c[nH]nc2[C@@H](C)C1 ZINC000931456163 640214101 /nfs/dbraw/zinc/21/41/01/640214101.db2.gz SEZAMXLUBLKDSJ-UWVGGRQHSA-N 1 2 246.314 0.467 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+]1Cc2c[nH]nc2[C@@H](C)C1 ZINC000931456163 640214107 /nfs/dbraw/zinc/21/41/07/640214107.db2.gz SEZAMXLUBLKDSJ-UWVGGRQHSA-N 1 2 246.314 0.467 20 30 BCEDLO COCC#CC[N@H+]1Cc2c[nH]nc2[C@@H](C)C1 ZINC000931461480 640220771 /nfs/dbraw/zinc/22/07/71/640220771.db2.gz ULZSBOOOZADHII-JTQLQIEISA-N 1 2 219.288 0.979 20 30 BCEDLO COCC#CC[N@@H+]1Cc2c[nH]nc2[C@@H](C)C1 ZINC000931461480 640220774 /nfs/dbraw/zinc/22/07/74/640220774.db2.gz ULZSBOOOZADHII-JTQLQIEISA-N 1 2 219.288 0.979 20 30 BCEDLO C#CC[C@H]1CCN(C(=O)Cc2c[nH+]c[nH]2)C1 ZINC000912985499 640264387 /nfs/dbraw/zinc/26/43/87/640264387.db2.gz GRCYQRHVTHKDKP-JTQLQIEISA-N 1 2 217.272 0.824 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)C2CCC2)C1 ZINC001030043812 640537923 /nfs/dbraw/zinc/53/79/23/640537923.db2.gz XSDYTBHHRQQAHN-UHFFFAOYSA-N 1 2 206.289 0.610 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2cn(C)nc2C)C1 ZINC001030162511 640646412 /nfs/dbraw/zinc/64/64/12/640646412.db2.gz JNHWMCMCCDENDR-UHFFFAOYSA-N 1 2 246.314 0.166 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)Cc2cc(C)on2)C1 ZINC001030164359 640648010 /nfs/dbraw/zinc/64/80/10/640648010.db2.gz MODIHEFWVJSASZ-UHFFFAOYSA-N 1 2 249.314 0.902 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)Cc2cc(C)on2)C1 ZINC001030165970 640648869 /nfs/dbraw/zinc/64/88/69/640648869.db2.gz ASECRLZVDOFQAG-UHFFFAOYSA-N 1 2 247.298 0.349 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)C2=CCOCC2)C1 ZINC001030243961 640704618 /nfs/dbraw/zinc/70/46/18/640704618.db2.gz YFKOVKVQBNHTCC-UHFFFAOYSA-N 1 2 236.315 0.710 20 30 BCEDLO C=CCC[NH+]1CC(NC(=O)c2coc(C)n2)C1 ZINC001030246188 640704643 /nfs/dbraw/zinc/70/46/43/640704643.db2.gz UOXODBLPIITXPJ-UHFFFAOYSA-N 1 2 235.287 0.973 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2nccc(C)n2)C1 ZINC001030263156 640714179 /nfs/dbraw/zinc/71/41/79/640714179.db2.gz HVLBZPOCNRYHMZ-UHFFFAOYSA-N 1 2 244.298 0.222 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)[C@H]2CO[C@@H](C)C2)C1 ZINC001030556618 640910432 /nfs/dbraw/zinc/91/04/32/640910432.db2.gz DBCMNKSWAOBZDJ-WDEREUQCSA-N 1 2 236.315 0.235 20 30 BCEDLO C#CC1(O)CN(Cc2cc(C)cc(C)[nH+]2)C1 ZINC000934452929 641151606 /nfs/dbraw/zinc/15/16/06/641151606.db2.gz GMNMQAGCLIFTJK-UHFFFAOYSA-N 1 2 216.284 0.878 20 30 BCEDLO C#C[C@H]1CCCC[N@H+]1CC(=O)NCC#N ZINC000934511293 641177483 /nfs/dbraw/zinc/17/74/83/641177483.db2.gz MRMLEEZZAPLGSQ-JTQLQIEISA-N 1 2 205.261 0.114 20 30 BCEDLO C#C[C@H]1CCCC[N@@H+]1CC(=O)NCC#N ZINC000934511293 641177491 /nfs/dbraw/zinc/17/74/91/641177491.db2.gz MRMLEEZZAPLGSQ-JTQLQIEISA-N 1 2 205.261 0.114 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@H+](C)Cc1c(C)noc1C ZINC000174120376 641244061 /nfs/dbraw/zinc/24/40/61/641244061.db2.gz UOMNPQIDUVDTDN-SNVBAGLBSA-N 1 2 249.314 0.861 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@@H+](C)Cc1c(C)noc1C ZINC000174120376 641244067 /nfs/dbraw/zinc/24/40/67/641244067.db2.gz UOMNPQIDUVDTDN-SNVBAGLBSA-N 1 2 249.314 0.861 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)[C@@H]2C[C@H](C)CO2)C1 ZINC001030700344 641286153 /nfs/dbraw/zinc/28/61/53/641286153.db2.gz TZAHFGMMQWJCKT-JQWIXIFHSA-N 1 2 236.315 0.235 20 30 BCEDLO C=CC[NH+]1CC(NC(=O)C[C@@H]2CC[C@@H](C)O2)C1 ZINC001030894850 641406262 /nfs/dbraw/zinc/40/62/62/641406262.db2.gz UFZBSYPIZDTGEU-PWSUYJOCSA-N 1 2 238.331 0.930 20 30 BCEDLO C=CC[NH+]1CC(NC(=O)C[C@H]2CC[C@H](C)O2)C1 ZINC001030894848 641407381 /nfs/dbraw/zinc/40/73/81/641407381.db2.gz UFZBSYPIZDTGEU-CMPLNLGQSA-N 1 2 238.331 0.930 20 30 BCEDLO C=C1CC(C)(C(=O)NC2C[NH+](CCOC)C2)C1 ZINC001030917109 641420862 /nfs/dbraw/zinc/42/08/62/641420862.db2.gz UYGJBIYCTHWMGL-UHFFFAOYSA-N 1 2 238.331 0.790 20 30 BCEDLO C=C1CC(C)(C(=O)NC2C[NH+](C[C@@H](C)O)C2)C1 ZINC001030924701 641424588 /nfs/dbraw/zinc/42/45/88/641424588.db2.gz XCROPHKNDLQXAS-SNVBAGLBSA-N 1 2 238.331 0.524 20 30 BCEDLO C=CCC[NH+]1CC(NC(=O)c2cnon2)C1 ZINC001031127303 641722825 /nfs/dbraw/zinc/72/28/25/641722825.db2.gz XTAUQRLRQLYMSD-UHFFFAOYSA-N 1 2 222.248 0.060 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)[C@@]2(C)CCOC2)C1 ZINC001031148806 641736122 /nfs/dbraw/zinc/73/61/22/641736122.db2.gz SXYDRDGJPGBIQA-ZDUSSCGKSA-N 1 2 238.331 0.790 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)[C@]2(C)CCOC2)C1 ZINC001031148701 641737663 /nfs/dbraw/zinc/73/76/63/641737663.db2.gz QSQXPFGJEHOXTR-CYBMUJFWSA-N 1 2 236.315 0.237 20 30 BCEDLO C#CC[N@H+]1CC[C@@H](NC(=O)c2nc[nH]n2)C[C@@H]1C ZINC000947820055 641758719 /nfs/dbraw/zinc/75/87/19/641758719.db2.gz ILQWYVMLUCSKAP-VHSXEESVSA-N 1 2 247.302 0.021 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H](NC(=O)c2nc[nH]n2)C[C@@H]1C ZINC000947820055 641758723 /nfs/dbraw/zinc/75/87/23/641758723.db2.gz ILQWYVMLUCSKAP-VHSXEESVSA-N 1 2 247.302 0.021 20 30 BCEDLO C#CC[N@H+]1CC[C@H](NC(=O)c2nc[nH]n2)C[C@@H]1C ZINC000947820054 641759445 /nfs/dbraw/zinc/75/94/45/641759445.db2.gz ILQWYVMLUCSKAP-UWVGGRQHSA-N 1 2 247.302 0.021 20 30 BCEDLO C#CC[N@@H+]1CC[C@H](NC(=O)c2nc[nH]n2)C[C@@H]1C ZINC000947820054 641759450 /nfs/dbraw/zinc/75/94/50/641759450.db2.gz ILQWYVMLUCSKAP-UWVGGRQHSA-N 1 2 247.302 0.021 20 30 BCEDLO C=CC[NH+]1CCN(C(=O)c2c[nH]nc2CC)CC1 ZINC000949049180 641834710 /nfs/dbraw/zinc/83/47/10/641834710.db2.gz GXOZDCTUTNYURD-UHFFFAOYSA-N 1 2 248.330 0.916 20 30 BCEDLO C=C(C)C[NH+]1CCN(C(=O)c2cn[nH]n2)CC1 ZINC000949056213 641835302 /nfs/dbraw/zinc/83/53/02/641835302.db2.gz WZEGTYGQRSZYFW-UHFFFAOYSA-N 1 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20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)c2[nH]cnc2CC)C1 ZINC001031326121 641967182 /nfs/dbraw/zinc/96/71/82/641967182.db2.gz KNXZGIUDEVUMDH-UHFFFAOYSA-N 1 2 248.330 0.962 20 30 BCEDLO C=CC[N@H+]1CC[C@H](C)[C@@H](NC(=O)c2cn[nH]n2)C1 ZINC000967158124 642794782 /nfs/dbraw/zinc/79/47/82/642794782.db2.gz SVBPJKZWAUBXOE-ONGXEEELSA-N 1 2 249.318 0.431 20 30 BCEDLO C=CC[N@@H+]1CC[C@H](C)[C@@H](NC(=O)c2cn[nH]n2)C1 ZINC000967158124 642794785 /nfs/dbraw/zinc/79/47/85/642794785.db2.gz SVBPJKZWAUBXOE-ONGXEEELSA-N 1 2 249.318 0.431 20 30 BCEDLO C=CC[N@H+]1CC[C@H](C)[C@@H](NC(=O)c2cnn[nH]2)C1 ZINC000967158124 642794788 /nfs/dbraw/zinc/79/47/88/642794788.db2.gz SVBPJKZWAUBXOE-ONGXEEELSA-N 1 2 249.318 0.431 20 30 BCEDLO C=CC[N@@H+]1CC[C@H](C)[C@@H](NC(=O)c2cnn[nH]2)C1 ZINC000967158124 642794791 /nfs/dbraw/zinc/79/47/91/642794791.db2.gz SVBPJKZWAUBXOE-ONGXEEELSA-N 1 2 249.318 0.431 20 30 BCEDLO C#CC[N@H+]1CCC[C@H](NC(=O)c2ccns2)C1 ZINC001007443561 642827172 /nfs/dbraw/zinc/82/71/72/642827172.db2.gz LTUZDWXACKAJNG-JTQLQIEISA-N 1 2 249.339 0.971 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H](NC(=O)c2ccns2)C1 ZINC001007443561 642827175 /nfs/dbraw/zinc/82/71/75/642827175.db2.gz LTUZDWXACKAJNG-JTQLQIEISA-N 1 2 249.339 0.971 20 30 BCEDLO C#CC[N@H+]1CC[C@@H](NC(=O)c2cnco2)C1 ZINC001015440421 642900351 /nfs/dbraw/zinc/90/03/51/642900351.db2.gz CTCLRQRSNNNMSI-SECBINFHSA-N 1 2 219.244 0.112 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H](NC(=O)c2cnco2)C1 ZINC001015440421 642900354 /nfs/dbraw/zinc/90/03/54/642900354.db2.gz CTCLRQRSNNNMSI-SECBINFHSA-N 1 2 219.244 0.112 20 30 BCEDLO C#CC[N@H+]1C[C@H]2CC[C@@H](C1)N2C(=O)C#CC1CC1 ZINC001017539663 642977701 /nfs/dbraw/zinc/97/77/01/642977701.db2.gz CNVJNRWUNXTTIU-OKILXGFUSA-N 1 2 242.322 0.708 20 30 BCEDLO C#CC[N@@H+]1C[C@H]2CC[C@@H](C1)N2C(=O)C#CC1CC1 ZINC001017539663 642977712 /nfs/dbraw/zinc/97/77/12/642977712.db2.gz CNVJNRWUNXTTIU-OKILXGFUSA-N 1 2 242.322 0.708 20 30 BCEDLO C=C(C)C[N@@H+](C)Cn1cc(C(=O)OC)nn1 ZINC000182624449 643046334 /nfs/dbraw/zinc/04/63/34/643046334.db2.gz VXCHPNVXBBZNJP-UHFFFAOYSA-N 1 2 224.264 0.530 20 30 BCEDLO C=C(C)C[N@H+](C)Cn1cc(C(=O)OC)nn1 ZINC000182624449 643046351 /nfs/dbraw/zinc/04/63/51/643046351.db2.gz VXCHPNVXBBZNJP-UHFFFAOYSA-N 1 2 224.264 0.530 20 30 BCEDLO C#C[C@@H](CC)NC(=O)/C=C\C[NH+]1CCOCC1 ZINC000867771649 643070919 /nfs/dbraw/zinc/07/09/19/643070919.db2.gz BWISCLUCHZYHOA-FJOGCWAESA-N 1 2 236.315 0.403 20 30 BCEDLO C=CCNC(=O)C[NH2+][C@H](C)c1cc(OC)no1 ZINC000925979281 643212911 /nfs/dbraw/zinc/21/29/11/643212911.db2.gz LGVTVNWPMJOHMM-MRVPVSSYSA-N 1 2 239.275 0.636 20 30 BCEDLO C#C[C@H]1CCCCN1C(=O)Cn1cc[nH+]c1 ZINC000890650664 643226889 /nfs/dbraw/zinc/22/68/89/643226889.db2.gz OKTRWDRZSMSPKL-NSHDSACASA-N 1 2 217.272 0.897 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1ccoc1 ZINC001032277691 643433259 /nfs/dbraw/zinc/43/32/59/643433259.db2.gz POCTYIGOGFRSSN-RYUDHWBXSA-N 1 2 230.267 0.812 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1ccoc1 ZINC001032277691 643433262 /nfs/dbraw/zinc/43/32/62/643433262.db2.gz POCTYIGOGFRSSN-RYUDHWBXSA-N 1 2 230.267 0.812 20 30 BCEDLO CC#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1ccon1 ZINC001032299985 643470202 /nfs/dbraw/zinc/47/02/02/643470202.db2.gz SCPCOBQGJWKDQT-QWRGUYRKSA-N 1 2 245.282 0.597 20 30 BCEDLO CC#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1ccon1 ZINC001032299985 643470204 /nfs/dbraw/zinc/47/02/04/643470204.db2.gz SCPCOBQGJWKDQT-QWRGUYRKSA-N 1 2 245.282 0.597 20 30 BCEDLO CC#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@H](C)OC ZINC001032303129 643473547 /nfs/dbraw/zinc/47/35/47/643473547.db2.gz PMQOUYICMFNMFK-WOPDTQHZSA-N 1 2 236.315 0.330 20 30 BCEDLO CC#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@H](C)OC ZINC001032303129 643473548 /nfs/dbraw/zinc/47/35/48/643473548.db2.gz PMQOUYICMFNMFK-WOPDTQHZSA-N 1 2 236.315 0.330 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)CC(F)(F)F ZINC001032304698 643474620 /nfs/dbraw/zinc/47/46/20/643474620.db2.gz ACDAIUJXJJXSNA-IUCAKERBSA-N 1 2 246.232 0.857 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)CC(F)(F)F ZINC001032304698 643474623 /nfs/dbraw/zinc/47/46/23/643474623.db2.gz ACDAIUJXJJXSNA-IUCAKERBSA-N 1 2 246.232 0.857 20 30 BCEDLO C=CC[NH+]1CCN(C(=O)[C@H]2C[C@@H](C)CO2)CC1 ZINC000949368390 643523712 /nfs/dbraw/zinc/52/37/12/643523712.db2.gz YATJBXDDMLRONH-VXGBXAGGSA-N 1 2 238.331 0.742 20 30 BCEDLO COC(=O)c1ccc(C[NH2+]CCC#N)[nH]1 ZINC000086329612 644016200 /nfs/dbraw/zinc/01/62/00/644016200.db2.gz ITFJMHZUNPWHAZ-UHFFFAOYSA-N 1 2 207.233 0.805 20 30 BCEDLO C#CC[N@H+]1CCC[C@H](NC(=O)c2conc2C)C1 ZINC000923555296 644497557 /nfs/dbraw/zinc/49/75/57/644497557.db2.gz UMKXSCRGBYOUSC-NSHDSACASA-N 1 2 247.298 0.810 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H](NC(=O)c2conc2C)C1 ZINC000923555296 644497559 /nfs/dbraw/zinc/49/75/59/644497559.db2.gz UMKXSCRGBYOUSC-NSHDSACASA-N 1 2 247.298 0.810 20 30 BCEDLO COC(=O)C[N@H+](CCO[C@H](C)C#N)C1CC1 ZINC000801925875 644844600 /nfs/dbraw/zinc/84/46/00/644844600.db2.gz KETGGHXZZOHRLM-SECBINFHSA-N 1 2 226.276 0.552 20 30 BCEDLO COC(=O)C[N@@H+](CCO[C@H](C)C#N)C1CC1 ZINC000801925875 644844605 /nfs/dbraw/zinc/84/46/05/644844605.db2.gz KETGGHXZZOHRLM-SECBINFHSA-N 1 2 226.276 0.552 20 30 BCEDLO CC(=O)N1CC[NH+](CCO[C@@H](C)C#N)CC1 ZINC000304265675 644880611 /nfs/dbraw/zinc/88/06/11/644880611.db2.gz UTHXBWOJOQWDEU-JTQLQIEISA-N 1 2 225.292 0.079 20 30 BCEDLO C#CC[N@H+]1C[C@H]2CC[C@@H](C1)N2C(=O)[C@@H](C)OC ZINC001017396723 644909158 /nfs/dbraw/zinc/90/91/58/644909158.db2.gz NRXCEEVJSCLARO-UTUOFQBUSA-N 1 2 236.315 0.330 20 30 BCEDLO C#CC[N@@H+]1C[C@H]2CC[C@@H](C1)N2C(=O)[C@@H](C)OC ZINC001017396723 644909159 /nfs/dbraw/zinc/90/91/59/644909159.db2.gz NRXCEEVJSCLARO-UTUOFQBUSA-N 1 2 236.315 0.330 20 30 BCEDLO N#CCCNC(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000875540696 645778580 /nfs/dbraw/zinc/77/85/80/645778580.db2.gz HHXPRQDRCJPKEH-MRVPVSSYSA-N 1 2 219.248 0.021 20 30 BCEDLO C=CCC[N@@H+](C)Cc1nnc2c(=O)[nH]ccn12 ZINC000878491228 645815973 /nfs/dbraw/zinc/81/59/73/645815973.db2.gz XQCOKZHQOSMXNI-UHFFFAOYSA-N 1 2 233.275 0.426 20 30 BCEDLO C=CCC[N@H+](C)Cc1nnc2c(=O)[nH]ccn12 ZINC000878491228 645815975 /nfs/dbraw/zinc/81/59/75/645815975.db2.gz XQCOKZHQOSMXNI-UHFFFAOYSA-N 1 2 233.275 0.426 20 30 BCEDLO CC[C@H](C[NH+]1CCOCC1)NC(=O)[C@@H](C)C#N ZINC000928640517 645851816 /nfs/dbraw/zinc/85/18/16/645851816.db2.gz LDQUWKOSUJKINL-WDEREUQCSA-N 1 2 239.319 0.373 20 30 BCEDLO CC[C@@H](C[NH+]1CCOCC1)NC(=O)[C@H](C)C#N ZINC000928640515 645853809 /nfs/dbraw/zinc/85/38/09/645853809.db2.gz LDQUWKOSUJKINL-MNOVXSKESA-N 1 2 239.319 0.373 20 30 BCEDLO C=CCn1cc(C[NH+]2CCC(O)CC2)nn1 ZINC000883992429 645864680 /nfs/dbraw/zinc/86/46/80/645864680.db2.gz OGSBZDAUTRCFHN-UHFFFAOYSA-N 1 2 222.292 0.421 20 30 BCEDLO C#CCC[NH2+][C@H](C[C@H]1CCCO1)C(=O)OC ZINC000886944539 645892323 /nfs/dbraw/zinc/89/23/23/645892323.db2.gz RZRLMXUVKIBQFT-GHMZBOCLSA-N 1 2 225.288 0.710 20 30 BCEDLO Cc1noc(C)c1C[N@H+](C)C[C@H](O)CC#N ZINC000929255757 646035638 /nfs/dbraw/zinc/03/56/38/646035638.db2.gz ZFSYGPFOUNHCAO-SNVBAGLBSA-N 1 2 223.276 0.998 20 30 BCEDLO Cc1noc(C)c1C[N@@H+](C)C[C@H](O)CC#N ZINC000929255757 646035643 /nfs/dbraw/zinc/03/56/43/646035643.db2.gz ZFSYGPFOUNHCAO-SNVBAGLBSA-N 1 2 223.276 0.998 20 30 BCEDLO C#CC[NH+](CC#C)C/C(C)=C/C(=O)OC ZINC000929757731 646288275 /nfs/dbraw/zinc/28/82/75/646288275.db2.gz KRDLKTGFYSCHSA-PKNBQFBNSA-N 1 2 205.257 0.674 20 30 BCEDLO CC[N@H+](CCC#N)C[C@@H](O)C1(O)CCOCC1 ZINC000929775318 646302717 /nfs/dbraw/zinc/30/27/17/646302717.db2.gz KKHQSWKFVXISMM-LLVKDONJSA-N 1 2 242.319 0.124 20 30 BCEDLO CC[N@@H+](CCC#N)C[C@@H](O)C1(O)CCOCC1 ZINC000929775318 646302721 /nfs/dbraw/zinc/30/27/21/646302721.db2.gz KKHQSWKFVXISMM-LLVKDONJSA-N 1 2 242.319 0.124 20 30 BCEDLO COCC[N@H+](CCC#N)C[C@@H](O)C1(O)CCC1 ZINC000929779070 646305384 /nfs/dbraw/zinc/30/53/84/646305384.db2.gz KMZHATRNUSJIAK-LLVKDONJSA-N 1 2 242.319 0.124 20 30 BCEDLO COCC[N@@H+](CCC#N)C[C@@H](O)C1(O)CCC1 ZINC000929779070 646305387 /nfs/dbraw/zinc/30/53/87/646305387.db2.gz KMZHATRNUSJIAK-LLVKDONJSA-N 1 2 242.319 0.124 20 30 BCEDLO C[C@@H](CC#N)[N@H+](C)C[C@@H](O)C1(O)CCCC1 ZINC000929831426 646346900 /nfs/dbraw/zinc/34/69/00/646346900.db2.gz NZDMVWDHPGWFKC-WDEREUQCSA-N 1 2 226.320 0.886 20 30 BCEDLO C[C@@H](CC#N)[N@@H+](C)C[C@@H](O)C1(O)CCCC1 ZINC000929831426 646346905 /nfs/dbraw/zinc/34/69/05/646346905.db2.gz NZDMVWDHPGWFKC-WDEREUQCSA-N 1 2 226.320 0.886 20 30 BCEDLO C[N@@H+](CCC#N)C[C@@H]1C[C@H]2COC[C@H]2O1 ZINC000724645550 711603888 /nfs/dbraw/zinc/60/38/88/711603888.db2.gz BSQNPGPJBDSAOX-GARJFASQSA-N 1 2 210.277 0.636 20 30 BCEDLO COCC[N@@H+](CCC#N)CCO[C@@H]1CCOC1 ZINC000724936168 711744629 /nfs/dbraw/zinc/74/46/29/711744629.db2.gz LXKFOUDULSCSFH-GFCCVEGCSA-N 1 2 242.319 0.654 20 30 BCEDLO COCC[N@H+](CCC#N)CCO[C@@H]1CCOC1 ZINC000724936168 711744631 /nfs/dbraw/zinc/74/46/31/711744631.db2.gz LXKFOUDULSCSFH-GFCCVEGCSA-N 1 2 242.319 0.654 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1ccccn1 ZINC001037992983 712897312 /nfs/dbraw/zinc/89/73/12/712897312.db2.gz HXIDTYAAOHSQGP-LLVKDONJSA-N 1 2 229.283 0.519 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccccn1 ZINC001037992983 712897313 /nfs/dbraw/zinc/89/73/13/712897313.db2.gz HXIDTYAAOHSQGP-LLVKDONJSA-N 1 2 229.283 0.519 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cccnc1 ZINC001038012359 712898100 /nfs/dbraw/zinc/89/81/00/712898100.db2.gz ZDHNWRKQLFTYBP-GFCCVEGCSA-N 1 2 229.283 0.519 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cccnc1 ZINC001038012359 712898101 /nfs/dbraw/zinc/89/81/01/712898101.db2.gz ZDHNWRKQLFTYBP-GFCCVEGCSA-N 1 2 229.283 0.519 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cncn1C ZINC001038477792 710689606 /nfs/dbraw/zinc/68/96/06/710689606.db2.gz RADIQQWRKULXDB-LLVKDONJSA-N 1 2 246.314 0.248 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1cncn1C ZINC001038477792 710689610 /nfs/dbraw/zinc/68/96/10/710689610.db2.gz RADIQQWRKULXDB-LLVKDONJSA-N 1 2 246.314 0.248 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1cn(C)cn1 ZINC001038161517 710676425 /nfs/dbraw/zinc/67/64/25/710676425.db2.gz NHNMEBPJNIXPKY-NSHDSACASA-N 1 2 246.314 0.248 20 30 BCEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1cn(C)cn1 ZINC001038161517 710676431 /nfs/dbraw/zinc/67/64/31/710676431.db2.gz NHNMEBPJNIXPKY-NSHDSACASA-N 1 2 246.314 0.248 20 30 BCEDLO C=CC[N@@H+]1CC[C@@H]1CNC(=O)c1csnn1 ZINC001038557037 710694688 /nfs/dbraw/zinc/69/46/88/710694688.db2.gz JTBAVJNLEFAPMA-MRVPVSSYSA-N 1 2 238.316 0.528 20 30 BCEDLO C=CC[N@H+]1CC[C@@H]1CNC(=O)c1csnn1 ZINC001038557037 710694690 /nfs/dbraw/zinc/69/46/90/710694690.db2.gz JTBAVJNLEFAPMA-MRVPVSSYSA-N 1 2 238.316 0.528 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@H]1CC[C@@H](C)O1 ZINC001038719047 710703016 /nfs/dbraw/zinc/70/30/16/710703016.db2.gz IDYUQTOXHSWASK-IJLUTSLNSA-N 1 2 236.315 0.378 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@H]1CC[C@@H](C)O1 ZINC001038719047 710703018 /nfs/dbraw/zinc/70/30/18/710703018.db2.gz IDYUQTOXHSWASK-IJLUTSLNSA-N 1 2 236.315 0.378 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@@H]1C[C@H]1CC ZINC001038715845 710703851 /nfs/dbraw/zinc/70/38/51/710703851.db2.gz IOISISHLIWCOBQ-IJLUTSLNSA-N 1 2 220.316 0.856 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@@H]1C[C@H]1CC ZINC001038715845 710703855 /nfs/dbraw/zinc/70/38/55/710703855.db2.gz IOISISHLIWCOBQ-IJLUTSLNSA-N 1 2 220.316 0.856 20 30 BCEDLO C=CC[N@@H+]1CC[C@H]1CNC(=O)c1cnon1 ZINC001038840309 710709708 /nfs/dbraw/zinc/70/97/08/710709708.db2.gz RXOWAJDNLZXZHH-QMMMGPOBSA-N 1 2 222.248 0.060 20 30 BCEDLO C=CC[N@H+]1CC[C@H]1CNC(=O)c1cnon1 ZINC001038840309 710709714 /nfs/dbraw/zinc/70/97/14/710709714.db2.gz RXOWAJDNLZXZHH-QMMMGPOBSA-N 1 2 222.248 0.060 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1ncccc1F ZINC001038842207 710710341 /nfs/dbraw/zinc/71/03/41/710710341.db2.gz BEUWHFJBCVYUDS-JTQLQIEISA-N 1 2 247.273 0.658 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1ncccc1F ZINC001038842207 710710343 /nfs/dbraw/zinc/71/03/43/710710343.db2.gz BEUWHFJBCVYUDS-JTQLQIEISA-N 1 2 247.273 0.658 20 30 BCEDLO Cc1noc([C@@H](C)[NH2+]CCO[C@@H](C)C#N)n1 ZINC000393790324 710719593 /nfs/dbraw/zinc/71/95/93/710719593.db2.gz YICWZZOPJZZZRJ-JGVFFNPUSA-N 1 2 224.264 0.957 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)[C@@H]2C[C@H]2C)C1 ZINC001042433512 710782346 /nfs/dbraw/zinc/78/23/46/710782346.db2.gz ZADPVGLXVFGOQO-MWLCHTKSSA-N 1 2 208.305 0.971 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)c2cnccn2)C1 ZINC001042426998 710782643 /nfs/dbraw/zinc/78/26/43/710782643.db2.gz KPPMVNCXMLKNRB-UHFFFAOYSA-N 1 2 244.298 0.256 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)c2cc(C)no2)C1 ZINC001042470089 710786520 /nfs/dbraw/zinc/78/65/20/710786520.db2.gz ROWWHGUCMIGJFF-UHFFFAOYSA-N 1 2 247.298 0.763 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)C[C@H]2CCOC2)C1 ZINC001042559075 710791580 /nfs/dbraw/zinc/79/15/80/710791580.db2.gz LDBKOMBTJFVHKD-LLVKDONJSA-N 1 2 238.331 0.742 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)c2cc[nH]c(=O)c2)C1 ZINC001042606271 710794706 /nfs/dbraw/zinc/79/47/06/710794706.db2.gz MXYBWXYMENAZPU-UHFFFAOYSA-N 1 2 247.298 0.729 20 30 BCEDLO Cn1ncc(C=[NH+]NCC(F)(F)F)c1N ZINC000382148396 710800033 /nfs/dbraw/zinc/80/00/33/710800033.db2.gz OQIIJQVRNTXIGS-UHFFFAOYSA-N 1 2 221.186 0.488 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)c2cnc[nH]c2=O)C1 ZINC001043030261 710802318 /nfs/dbraw/zinc/80/23/18/710802318.db2.gz QGYNDDHTFCCDHZ-UHFFFAOYSA-N 1 2 248.286 0.124 20 30 BCEDLO C#CC[N@H+]1CC[C@](C)(NC(=O)c2cncs2)C1 ZINC001046174300 710853768 /nfs/dbraw/zinc/85/37/68/710853768.db2.gz UBHGXBNEJMYLGH-LBPRGKRZSA-N 1 2 249.339 0.971 20 30 BCEDLO C#CC[N@@H+]1CC[C@](C)(NC(=O)c2cncs2)C1 ZINC001046174300 710853772 /nfs/dbraw/zinc/85/37/72/710853772.db2.gz UBHGXBNEJMYLGH-LBPRGKRZSA-N 1 2 249.339 0.971 20 30 BCEDLO Nc1ncc(C=[NH+]OC[C@H]2CCOC2)cn1 ZINC000390290458 711111954 /nfs/dbraw/zinc/11/19/54/711111954.db2.gz YMMSRYCFRSQURX-QMMMGPOBSA-N 1 2 222.248 0.276 20 30 BCEDLO C=CC[N@H+]1C[C@H](NC(=O)c2cnn[nH]2)CC[C@@H]1C ZINC001071635001 711197919 /nfs/dbraw/zinc/19/79/19/711197919.db2.gz MBDDQLAMDRNWLT-VHSXEESVSA-N 1 2 249.318 0.573 20 30 BCEDLO C=CC[N@@H+]1C[C@H](NC(=O)c2cnn[nH]2)CC[C@@H]1C ZINC001071635001 711197922 /nfs/dbraw/zinc/19/79/22/711197922.db2.gz MBDDQLAMDRNWLT-VHSXEESVSA-N 1 2 249.318 0.573 20 30 BCEDLO C[N@H+](CC[S@](C)=O)[C@H]1CCC[C@@H]1C#N ZINC000399931078 711437774 /nfs/dbraw/zinc/43/77/74/711437774.db2.gz JRPBTFYFTRRKIO-BFVZDQMLSA-N 1 2 214.334 0.989 20 30 BCEDLO C[N@@H+](CC[S@](C)=O)[C@H]1CCC[C@@H]1C#N ZINC000399931078 711437775 /nfs/dbraw/zinc/43/77/75/711437775.db2.gz JRPBTFYFTRRKIO-BFVZDQMLSA-N 1 2 214.334 0.989 20 30 BCEDLO C=C(C)C[N@@H+]1CCO[C@H]2CCN(C(C)=O)C[C@@H]21 ZINC001074113413 711442040 /nfs/dbraw/zinc/44/20/40/711442040.db2.gz DCEULCDUECVXJV-STQMWFEESA-N 1 2 238.331 0.884 20 30 BCEDLO C=C(C)C[N@H+]1CCO[C@H]2CCN(C(C)=O)C[C@@H]21 ZINC001074113413 711442041 /nfs/dbraw/zinc/44/20/41/711442041.db2.gz DCEULCDUECVXJV-STQMWFEESA-N 1 2 238.331 0.884 20 30 BCEDLO C=CC[N@@H+]1CC[C@@H]1CNC(=O)c1cnco1 ZINC001038563438 710693797 /nfs/dbraw/zinc/69/37/97/710693797.db2.gz MADXBAMKMXUZQG-SECBINFHSA-N 1 2 221.260 0.665 20 30 BCEDLO C=CC[N@H+]1CC[C@@H]1CNC(=O)c1cnco1 ZINC001038563438 710693799 /nfs/dbraw/zinc/69/37/99/710693799.db2.gz MADXBAMKMXUZQG-SECBINFHSA-N 1 2 221.260 0.665 20 30 BCEDLO Cc1noc([C@H](C)[NH2+]CCO[C@@H](C)C#N)n1 ZINC000393790327 710718930 /nfs/dbraw/zinc/71/89/30/710718930.db2.gz YICWZZOPJZZZRJ-YUMQZZPRSA-N 1 2 224.264 0.957 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1csnc1C ZINC001038178547 711470592 /nfs/dbraw/zinc/47/05/92/711470592.db2.gz AJYWNWUKJNFTHN-JTQLQIEISA-N 1 2 249.339 0.889 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1csnc1C ZINC001038178547 711470594 /nfs/dbraw/zinc/47/05/94/711470594.db2.gz AJYWNWUKJNFTHN-JTQLQIEISA-N 1 2 249.339 0.889 20 30 BCEDLO CC(C)NC(=O)CO[NH+]=C(N)c1ccccc1 ZINC000049874292 711483679 /nfs/dbraw/zinc/48/36/79/711483679.db2.gz CXNNQUMJQFLZPG-UHFFFAOYSA-N 1 2 235.287 0.848 20 30 BCEDLO C[N@H+](CCC#N)C[C@@H]1C[C@H]2COC[C@H]2O1 ZINC000724645550 711603887 /nfs/dbraw/zinc/60/38/87/711603887.db2.gz BSQNPGPJBDSAOX-GARJFASQSA-N 1 2 210.277 0.636 20 30 BCEDLO N#Cc1cncc(C[N@H+]2CC[C@H](NC(N)=O)C2)c1 ZINC000721539105 711620084 /nfs/dbraw/zinc/62/00/84/711620084.db2.gz JNSVNJSJJRIBHR-NSHDSACASA-N 1 2 245.286 0.196 20 30 BCEDLO N#Cc1cncc(C[N@@H+]2CC[C@H](NC(N)=O)C2)c1 ZINC000721539105 711620085 /nfs/dbraw/zinc/62/00/85/711620085.db2.gz JNSVNJSJJRIBHR-NSHDSACASA-N 1 2 245.286 0.196 20 30 BCEDLO Cc1noc([C@@H](C)[NH2+]CCO[C@H](C)C#N)n1 ZINC000393790322 711678494 /nfs/dbraw/zinc/67/84/94/711678494.db2.gz YICWZZOPJZZZRJ-HTQZYQBOSA-N 1 2 224.264 0.957 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cc(C)no1 ZINC001038050374 711755402 /nfs/dbraw/zinc/75/54/02/711755402.db2.gz FJIDXYSZZOHKHX-LLVKDONJSA-N 1 2 247.298 0.810 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1cc(C)no1 ZINC001038050374 711755404 /nfs/dbraw/zinc/75/54/04/711755404.db2.gz FJIDXYSZZOHKHX-LLVKDONJSA-N 1 2 247.298 0.810 20 30 BCEDLO C=CCC[C@H](O)C[N@H+](C)CCS(C)(=O)=O ZINC000305049118 711785745 /nfs/dbraw/zinc/78/57/45/711785745.db2.gz BVLQGNGOJBAUCH-JTQLQIEISA-N 1 2 235.349 0.290 20 30 BCEDLO C=CCC[C@H](O)C[N@@H+](C)CCS(C)(=O)=O ZINC000305049118 711785746 /nfs/dbraw/zinc/78/57/46/711785746.db2.gz BVLQGNGOJBAUCH-JTQLQIEISA-N 1 2 235.349 0.290 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@H]1CCC1(F)F ZINC001038390175 711825154 /nfs/dbraw/zinc/82/51/54/711825154.db2.gz HHKSZDWWFWKOMI-VHSXEESVSA-N 1 2 242.269 0.855 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@H]1CCC1(F)F ZINC001038390175 711825155 /nfs/dbraw/zinc/82/51/55/711825155.db2.gz HHKSZDWWFWKOMI-VHSXEESVSA-N 1 2 242.269 0.855 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2ccc(C)nn2)C1 ZINC001030292332 711830397 /nfs/dbraw/zinc/83/03/97/711830397.db2.gz DBBPPUGQMVMBIT-UHFFFAOYSA-N 1 2 244.298 0.222 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1C[C@@H]1C ZINC001032569686 711925804 /nfs/dbraw/zinc/92/58/04/711925804.db2.gz VXDAPWXVPDMBEY-BJDJZHNGSA-N 1 2 218.300 0.561 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1C[C@@H]1C ZINC001032569686 711925806 /nfs/dbraw/zinc/92/58/06/711925806.db2.gz VXDAPWXVPDMBEY-BJDJZHNGSA-N 1 2 218.300 0.561 20 30 BCEDLO CC#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@H]1C[C@H]1C ZINC001032564092 711926205 /nfs/dbraw/zinc/92/62/05/711926205.db2.gz ZSNCOVKAKONTLS-MROQNXINSA-N 1 2 232.327 0.951 20 30 BCEDLO CC#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@H]1C[C@H]1C ZINC001032564092 711926206 /nfs/dbraw/zinc/92/62/06/711926206.db2.gz ZSNCOVKAKONTLS-MROQNXINSA-N 1 2 232.327 0.951 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@H](F)CC ZINC001032566342 711926216 /nfs/dbraw/zinc/92/62/16/711926216.db2.gz KWAPSZIRHZKISY-DCAQKATOSA-N 1 2 224.279 0.653 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@H](F)CC ZINC001032566342 711926218 /nfs/dbraw/zinc/92/62/18/711926218.db2.gz KWAPSZIRHZKISY-DCAQKATOSA-N 1 2 224.279 0.653 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)Cc1cnoc1 ZINC001032581618 711927211 /nfs/dbraw/zinc/92/72/11/711927211.db2.gz AQXVMPINTFVGOM-RYUDHWBXSA-N 1 2 245.282 0.135 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)Cc1cnoc1 ZINC001032581618 711927214 /nfs/dbraw/zinc/92/72/14/711927214.db2.gz AQXVMPINTFVGOM-RYUDHWBXSA-N 1 2 245.282 0.135 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cc(C)nn1C ZINC001038080681 711948798 /nfs/dbraw/zinc/94/87/98/711948798.db2.gz OFTLRCWVPAMPPW-LLVKDONJSA-N 1 2 246.314 0.166 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cc(C)nn1C ZINC001038080681 711948801 /nfs/dbraw/zinc/94/88/01/711948801.db2.gz OFTLRCWVPAMPPW-LLVKDONJSA-N 1 2 246.314 0.166 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1ncoc1C ZINC001038090459 711959152 /nfs/dbraw/zinc/95/91/52/711959152.db2.gz WNLQEAAVGMYXHP-JTQLQIEISA-N 1 2 233.271 0.420 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1ncoc1C ZINC001038090459 711959155 /nfs/dbraw/zinc/95/91/55/711959155.db2.gz WNLQEAAVGMYXHP-JTQLQIEISA-N 1 2 233.271 0.420 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1ccnc(F)c1 ZINC001038092066 711960422 /nfs/dbraw/zinc/96/04/22/711960422.db2.gz JNOJMPMRZZKHCL-NSHDSACASA-N 1 2 247.273 0.658 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1ccnc(F)c1 ZINC001038092066 711960424 /nfs/dbraw/zinc/96/04/24/711960424.db2.gz JNOJMPMRZZKHCL-NSHDSACASA-N 1 2 247.273 0.658 20 30 BCEDLO CC(C)(CNC(=O)CC#N)n1cc[nH+]c1 ZINC000701411157 712022818 /nfs/dbraw/zinc/02/28/18/712022818.db2.gz AAYCNGOPMGTPEQ-UHFFFAOYSA-N 1 2 206.249 0.648 20 30 BCEDLO C=CC[N@@H+]1CCO[C@H](CNC(=O)c2ccc[nH]2)C1 ZINC001035291043 712123853 /nfs/dbraw/zinc/12/38/53/712123853.db2.gz XGASVGSYSPZXIQ-LLVKDONJSA-N 1 2 249.314 0.631 20 30 BCEDLO C=CC[N@H+]1CCO[C@H](CNC(=O)c2ccc[nH]2)C1 ZINC001035291043 712123854 /nfs/dbraw/zinc/12/38/54/712123854.db2.gz XGASVGSYSPZXIQ-LLVKDONJSA-N 1 2 249.314 0.631 20 30 BCEDLO C=CC[N@@H+]1CCO[C@@H](CNC(=O)c2ccc[nH]2)C1 ZINC001035291045 712123958 /nfs/dbraw/zinc/12/39/58/712123958.db2.gz XGASVGSYSPZXIQ-NSHDSACASA-N 1 2 249.314 0.631 20 30 BCEDLO C=CC[N@H+]1CCO[C@@H](CNC(=O)c2ccc[nH]2)C1 ZINC001035291045 712123959 /nfs/dbraw/zinc/12/39/59/712123959.db2.gz XGASVGSYSPZXIQ-NSHDSACASA-N 1 2 249.314 0.631 20 30 BCEDLO C=CC[N@@H+]1CCO[C@@H](CNC(=O)c2cc[nH]c2)C1 ZINC001035375488 712130489 /nfs/dbraw/zinc/13/04/89/712130489.db2.gz PIJNREFGBUHWNG-LBPRGKRZSA-N 1 2 249.314 0.631 20 30 BCEDLO C=CC[N@H+]1CCO[C@@H](CNC(=O)c2cc[nH]c2)C1 ZINC001035375488 712130491 /nfs/dbraw/zinc/13/04/91/712130491.db2.gz PIJNREFGBUHWNG-LBPRGKRZSA-N 1 2 249.314 0.631 20 30 BCEDLO CCOC[C@H]1C[N@H+](CCO[C@H](C)C#N)CCO1 ZINC000705792623 712137139 /nfs/dbraw/zinc/13/71/39/712137139.db2.gz CZIRYMDRYWGHEF-VXGBXAGGSA-N 1 2 242.319 0.652 20 30 BCEDLO CCOC[C@H]1C[N@@H+](CCO[C@H](C)C#N)CCO1 ZINC000705792623 712137140 /nfs/dbraw/zinc/13/71/40/712137140.db2.gz CZIRYMDRYWGHEF-VXGBXAGGSA-N 1 2 242.319 0.652 20 30 BCEDLO C#CC1(O)CC[NH+](Cc2[nH]ncc2C)CC1 ZINC000715397002 712516306 /nfs/dbraw/zinc/51/63/06/712516306.db2.gz ASSQHEILXXDARM-UHFFFAOYSA-N 1 2 219.288 0.678 20 30 BCEDLO CCOC(=O)[C@](C)(O)C[N@@H+]1CCC[C@@H](C#N)C1 ZINC000932154336 712716286 /nfs/dbraw/zinc/71/62/86/712716286.db2.gz VJPKGQUELLUNLU-CMPLNLGQSA-N 1 2 240.303 0.536 20 30 BCEDLO CCOC(=O)[C@](C)(O)C[N@H+]1CCC[C@@H](C#N)C1 ZINC000932154336 712716288 /nfs/dbraw/zinc/71/62/88/712716288.db2.gz VJPKGQUELLUNLU-CMPLNLGQSA-N 1 2 240.303 0.536 20 30 BCEDLO C#CCC[C@H](O)CNc1[nH+]cnc2c1cnn2C ZINC000717922649 712733914 /nfs/dbraw/zinc/73/39/14/712733914.db2.gz ZCBODEDKVJVADK-VIFPVBQESA-N 1 2 245.286 0.550 20 30 BCEDLO C#CCC[C@@H](O)CNc1nc[nH+]c(N)c1OC ZINC000717957312 712735312 /nfs/dbraw/zinc/73/53/12/712735312.db2.gz WVVSACBQPDUFEE-MRVPVSSYSA-N 1 2 236.275 0.254 20 30 BCEDLO C#CCC[C@@H](O)CNc1[nH+]cnc(N)c1OC ZINC000717957312 712735315 /nfs/dbraw/zinc/73/53/15/712735315.db2.gz WVVSACBQPDUFEE-MRVPVSSYSA-N 1 2 236.275 0.254 20 30 BCEDLO C=CC[NH+]1CCN(c2ncc(C)nc2C#N)CC1 ZINC001165032527 721869567 /nfs/dbraw/zinc/86/95/67/721869567.db2.gz XEQVFHCQOURZHU-UHFFFAOYSA-N 1 2 243.314 0.965 20 30 BCEDLO N#CCNC(=O)C[N@@H+]1CCOCC12CCCC2 ZINC000408020005 136209127 /nfs/dbraw/zinc/20/91/27/136209127.db2.gz BWDBTAMFNFBFDE-UHFFFAOYSA-N 1 2 237.303 0.271 20 30 BCEDLO N#CCNC(=O)C[N@H+]1CCOCC12CCCC2 ZINC000408020005 136209128 /nfs/dbraw/zinc/20/91/28/136209128.db2.gz BWDBTAMFNFBFDE-UHFFFAOYSA-N 1 2 237.303 0.271 20 30 BCEDLO CCc1c[nH]c(CC(=O)N[C@@H](C)CC#N)[nH+]1 ZINC000602086968 349434448 /nfs/dbraw/zinc/43/44/48/349434448.db2.gz URQQYBMXFJQTBV-QMMMGPOBSA-N 1 2 220.276 0.933 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)NCc1cccs1 ZINC000171830423 192025234 /nfs/dbraw/zinc/02/52/34/192025234.db2.gz BNYYFYSPQGJRHZ-UHFFFAOYSA-N 1 2 222.313 0.929 20 30 BCEDLO C#CC[N@H+](C)CC(=O)NCc1cccs1 ZINC000171830423 192025235 /nfs/dbraw/zinc/02/52/35/192025235.db2.gz BNYYFYSPQGJRHZ-UHFFFAOYSA-N 1 2 222.313 0.929 20 30 BCEDLO C#CCNC(=O)C1CC[NH+](CC(F)F)CC1 ZINC000264939596 398139289 /nfs/dbraw/zinc/13/92/89/398139289.db2.gz SMBQVCFAGQYYQX-UHFFFAOYSA-N 1 2 230.258 0.713 20 30 BCEDLO N#C[C@@]1(F)CCN(C(=O)[C@@H]2C[C@H]2c2c[nH+]c[nH]2)C1 ZINC000602141528 349451288 /nfs/dbraw/zinc/45/12/88/349451288.db2.gz OUEKVMIFHUHLKM-LNLATYFQSA-N 1 2 248.261 0.977 20 30 BCEDLO N#C[C@@]1(F)CCN(C(=O)[C@@H]2C[C@H]2c2c[nH]c[nH+]2)C1 ZINC000602141528 349451289 /nfs/dbraw/zinc/45/12/89/349451289.db2.gz OUEKVMIFHUHLKM-LNLATYFQSA-N 1 2 248.261 0.977 20 30 BCEDLO CC(C)(C#N)C(=O)N1CC(n2cc[nH+]c2)C1 ZINC000523690231 398143870 /nfs/dbraw/zinc/14/38/70/398143870.db2.gz AJUVGUNNTXTYAM-UHFFFAOYSA-N 1 2 218.260 0.816 20 30 BCEDLO C[C@H](C#N)CNC(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000602288534 349494578 /nfs/dbraw/zinc/49/45/78/349494578.db2.gz VKTQCGUZWHSORW-RKDXNWHRSA-N 1 2 233.275 0.267 20 30 BCEDLO Cc1nocc1C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000602335199 349508792 /nfs/dbraw/zinc/50/87/92/349508792.db2.gz VHBXBHQYIRSKBN-LLVKDONJSA-N 1 2 236.275 0.557 20 30 BCEDLO Cn1c[nH+]cc1CN1CCO[C@H](C#N)C1 ZINC000308726992 136216544 /nfs/dbraw/zinc/21/65/44/136216544.db2.gz MOHFNQYVSBJBBF-SNVBAGLBSA-N 1 2 206.249 0.144 20 30 BCEDLO CC#CCN(C)C(=O)[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000615407059 365562999 /nfs/dbraw/zinc/56/29/99/365562999.db2.gz PXSUYKKGTKFVEA-JTQLQIEISA-N 1 2 231.299 0.996 20 30 BCEDLO CC#CCN(C)C(=O)[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000615407059 365563007 /nfs/dbraw/zinc/56/30/07/365563007.db2.gz PXSUYKKGTKFVEA-JTQLQIEISA-N 1 2 231.299 0.996 20 30 BCEDLO Cn1cc(C[N@@H+]2CC[C@](F)(CO)C2)cc1C#N ZINC000334169229 136223591 /nfs/dbraw/zinc/22/35/91/136223591.db2.gz BCPPXUIAVSIEBS-GFCCVEGCSA-N 1 2 237.278 0.803 20 30 BCEDLO Cn1cc(C[N@H+]2CC[C@](F)(CO)C2)cc1C#N ZINC000334169229 136223592 /nfs/dbraw/zinc/22/35/92/136223592.db2.gz BCPPXUIAVSIEBS-GFCCVEGCSA-N 1 2 237.278 0.803 20 30 BCEDLO N#Cc1ncn(CCCn2cc[nH+]c2)n1 ZINC000061842879 398241931 /nfs/dbraw/zinc/24/19/31/398241931.db2.gz YXQWROFELYNLEO-UHFFFAOYSA-N 1 2 202.221 0.437 20 30 BCEDLO CC(C)CC(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000558897749 398243947 /nfs/dbraw/zinc/24/39/47/398243947.db2.gz BHDNDJOUDQFCQJ-LLVKDONJSA-N 1 2 211.309 0.993 20 30 BCEDLO CC1(C)C[NH+](CC(=O)N[C@@H](C#N)C2CC2)C1 ZINC000576646672 365649810 /nfs/dbraw/zinc/64/98/10/365649810.db2.gz GRELUBPEKHWALR-JTQLQIEISA-N 1 2 221.304 0.747 20 30 BCEDLO CC1(C)C[NH+](CC(=O)NCC2(C#N)CC2)C1 ZINC000576766068 365680544 /nfs/dbraw/zinc/68/05/44/365680544.db2.gz SPVBWSKFZOWIQU-UHFFFAOYSA-N 1 2 221.304 0.748 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H](c2n[nH]c(C)n2)C1 ZINC000334635886 398271330 /nfs/dbraw/zinc/27/13/30/398271330.db2.gz HKOMJAZDPOEGLG-JTQLQIEISA-N 1 2 204.277 0.926 20 30 BCEDLO CC#CC[N@H+]1CC[C@H](c2n[nH]c(C)n2)C1 ZINC000334635886 398271332 /nfs/dbraw/zinc/27/13/32/398271332.db2.gz HKOMJAZDPOEGLG-JTQLQIEISA-N 1 2 204.277 0.926 20 30 BCEDLO C[C@H]1[NH2+]CC[C@@H]1C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000583933197 342728141 /nfs/dbraw/zinc/72/81/41/342728141.db2.gz GJPFUQYLFMQVQX-RQJHMYQMSA-N 1 2 244.258 0.090 20 30 BCEDLO C=C(C)CN(C)C(=O)NC[C@H]1COCC[N@@H+]1C ZINC000624732037 342823564 /nfs/dbraw/zinc/82/35/64/342823564.db2.gz OFOSDFADJSVXPU-NSHDSACASA-N 1 2 241.335 0.535 20 30 BCEDLO C=C(C)CN(C)C(=O)NC[C@H]1COCC[N@H+]1C ZINC000624732037 342823565 /nfs/dbraw/zinc/82/35/65/342823565.db2.gz OFOSDFADJSVXPU-NSHDSACASA-N 1 2 241.335 0.535 20 30 BCEDLO COCC#CC[NH2+][C@@H](C)c1nncn1C ZINC000380007965 538983787 /nfs/dbraw/zinc/98/37/87/538983787.db2.gz PXQMUYXHPHWUDF-VIFPVBQESA-N 1 2 208.265 0.116 20 30 BCEDLO C=CCNC(=O)CNc1cc(CC)[nH+]cn1 ZINC000381609973 539004761 /nfs/dbraw/zinc/00/47/61/539004761.db2.gz RUNNDBIIJQGOBD-UHFFFAOYSA-N 1 2 220.276 0.175 20 30 BCEDLO C=CCC[C@H](O)C[N@@H+]1CC[S@](=O)[C@@H](C)C1 ZINC000351333208 136244462 /nfs/dbraw/zinc/24/44/62/136244462.db2.gz UPGHXXGQQBOIDZ-PGUXBMHVSA-N 1 2 231.361 0.766 20 30 BCEDLO C=CCC[C@H](O)C[N@H+]1CC[S@](=O)[C@@H](C)C1 ZINC000351333208 136244463 /nfs/dbraw/zinc/24/44/63/136244463.db2.gz UPGHXXGQQBOIDZ-PGUXBMHVSA-N 1 2 231.361 0.766 20 30 BCEDLO CN(C(=O)NCc1c[nH+]cn1C)[C@H]1CCOC1 ZINC000329676082 136246154 /nfs/dbraw/zinc/24/61/54/136246154.db2.gz UPIYZHSVSDDBJW-VIFPVBQESA-N 1 2 238.291 0.555 20 30 BCEDLO COC[C@@H]([NH2+]C1CCC(C#N)CC1)C(=O)OC ZINC000602632091 349649239 /nfs/dbraw/zinc/64/92/39/349649239.db2.gz DQDNTXFRDZFRLV-VQXHTEKXSA-N 1 2 240.303 0.846 20 30 BCEDLO C[C@H](CC#N)[N@H+](C)CCN1CCCC1=O ZINC000171998136 398345195 /nfs/dbraw/zinc/34/51/95/398345195.db2.gz LTUQBOXOJWCSHA-SNVBAGLBSA-N 1 2 209.293 0.843 20 30 BCEDLO C[C@H](CC#N)[N@@H+](C)CCN1CCCC1=O ZINC000171998136 398345196 /nfs/dbraw/zinc/34/51/96/398345196.db2.gz LTUQBOXOJWCSHA-SNVBAGLBSA-N 1 2 209.293 0.843 20 30 BCEDLO C=C(C)[C@@H](CO)[N@H+]1C[C@@H](C)[S@](=O)[C@@H](C)C1 ZINC000616823306 346905161 /nfs/dbraw/zinc/90/51/61/346905161.db2.gz RHSXFWVTNJAHTJ-RSQPEXBXSA-N 1 2 231.361 0.765 20 30 BCEDLO C=C(C)[C@@H](CO)[N@@H+]1C[C@@H](C)[S@](=O)[C@@H](C)C1 ZINC000616823306 346905165 /nfs/dbraw/zinc/90/51/65/346905165.db2.gz RHSXFWVTNJAHTJ-RSQPEXBXSA-N 1 2 231.361 0.765 20 30 BCEDLO C=C(C)[C@H](CO)[N@H+]1C[C@@H](C)[S@](=O)[C@@H](C)C1 ZINC000616823301 346905350 /nfs/dbraw/zinc/90/53/50/346905350.db2.gz RHSXFWVTNJAHTJ-BQVMBELUSA-N 1 2 231.361 0.765 20 30 BCEDLO C=C(C)[C@H](CO)[N@@H+]1C[C@@H](C)[S@](=O)[C@@H](C)C1 ZINC000616823301 346905351 /nfs/dbraw/zinc/90/53/51/346905351.db2.gz RHSXFWVTNJAHTJ-BQVMBELUSA-N 1 2 231.361 0.765 20 30 BCEDLO CCn1c[nH+]cc1CN1CCN(CCC#N)CC1 ZINC000602748201 349711468 /nfs/dbraw/zinc/71/14/68/349711468.db2.gz LNQCKVLMDOBDHU-UHFFFAOYSA-N 1 2 247.346 0.934 20 30 BCEDLO Cc1c[nH]nc1C[NH+]1CCN(CCC#N)CC1 ZINC000602749232 349715859 /nfs/dbraw/zinc/71/58/59/349715859.db2.gz ZEUOVGKEJIFCHJ-UHFFFAOYSA-N 1 2 233.319 0.749 20 30 BCEDLO N#CCC1(C[N@@H+]2CCN(C3CC3)C(=O)C2)CC1 ZINC000602776300 349729507 /nfs/dbraw/zinc/72/95/07/349729507.db2.gz DCGBGFHQBBBEHX-UHFFFAOYSA-N 1 2 233.315 0.987 20 30 BCEDLO N#CCC1(C[N@H+]2CCN(C3CC3)C(=O)C2)CC1 ZINC000602776300 349729511 /nfs/dbraw/zinc/72/95/11/349729511.db2.gz DCGBGFHQBBBEHX-UHFFFAOYSA-N 1 2 233.315 0.987 20 30 BCEDLO CS(=O)(=O)[C@@H]1CC[N@H+](CC2(CC#N)CC2)C1 ZINC000602822468 349761663 /nfs/dbraw/zinc/76/16/63/349761663.db2.gz GCCLGIWDLAYWMS-SNVBAGLBSA-N 1 2 242.344 0.799 20 30 BCEDLO CS(=O)(=O)[C@@H]1CC[N@@H+](CC2(CC#N)CC2)C1 ZINC000602822468 349761667 /nfs/dbraw/zinc/76/16/67/349761667.db2.gz GCCLGIWDLAYWMS-SNVBAGLBSA-N 1 2 242.344 0.799 20 30 BCEDLO COCC[N@H+](CC(=O)OC)CC1(CC#N)CC1 ZINC000602782970 349748241 /nfs/dbraw/zinc/74/82/41/349748241.db2.gz CYAIELZJGVCBTM-UHFFFAOYSA-N 1 2 240.303 0.802 20 30 BCEDLO COCC[N@@H+](CC(=O)OC)CC1(CC#N)CC1 ZINC000602782970 349748243 /nfs/dbraw/zinc/74/82/43/349748243.db2.gz CYAIELZJGVCBTM-UHFFFAOYSA-N 1 2 240.303 0.802 20 30 BCEDLO C[C@H](CC#N)[NH2+]CC(=O)NC[C@@H]1CCCO1 ZINC000602861662 349773300 /nfs/dbraw/zinc/77/33/00/349773300.db2.gz GYSZZQXXCQQITG-ZJUUUORDSA-N 1 2 225.292 0.173 20 30 BCEDLO N#CCCC[NH+]1CCN(Cc2nnc[nH]2)CC1 ZINC000602862759 349774652 /nfs/dbraw/zinc/77/46/52/349774652.db2.gz FGUQZLMKNNSCPZ-UHFFFAOYSA-N 1 2 234.307 0.226 20 30 BCEDLO N#CCCC[NH+]1CCN(Cc2nc[nH]n2)CC1 ZINC000602862759 349774655 /nfs/dbraw/zinc/77/46/55/349774655.db2.gz FGUQZLMKNNSCPZ-UHFFFAOYSA-N 1 2 234.307 0.226 20 30 BCEDLO C[C@H](CC#N)[NH2+]Cc1cc(=O)c(O)co1 ZINC000602859824 349770898 /nfs/dbraw/zinc/77/08/98/349770898.db2.gz AWYKJNPVDXAEPW-SSDOTTSWSA-N 1 2 208.217 0.737 20 30 BCEDLO C[C@@H](CC#N)[NH2+]CC(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000602864460 349796399 /nfs/dbraw/zinc/79/63/99/349796399.db2.gz RJVLCFDGJUOXSN-GARJFASQSA-N 1 2 239.319 0.514 20 30 BCEDLO CC#CC[NH2+]Cc1cn(Cc2ccno2)nn1 ZINC000640850686 362066049 /nfs/dbraw/zinc/06/60/49/362066049.db2.gz LTJCJTLKOZDTOC-UHFFFAOYSA-N 1 2 231.259 0.427 20 30 BCEDLO CC#CC[NH2+]Cc1cn(C[C@H]2CCCOC2)nn1 ZINC000640960609 362100171 /nfs/dbraw/zinc/10/01/71/362100171.db2.gz WOMAYTAUEYOHFB-GFCCVEGCSA-N 1 2 248.330 0.818 20 30 BCEDLO C[C@H]1C[N@H+](CCC#N)C[C@]2(CCOC2)O1 ZINC000373795587 136269466 /nfs/dbraw/zinc/26/94/66/136269466.db2.gz FJWYCGRULGHKJP-QWRGUYRKSA-N 1 2 210.277 0.780 20 30 BCEDLO C[C@H]1C[N@@H+](CCC#N)C[C@]2(CCOC2)O1 ZINC000373795587 136269467 /nfs/dbraw/zinc/26/94/67/136269467.db2.gz FJWYCGRULGHKJP-QWRGUYRKSA-N 1 2 210.277 0.780 20 30 BCEDLO CN(Cc1[nH]cc[nH+]1)C(=O)c1ccc(C#N)[nH]1 ZINC000343536192 343253352 /nfs/dbraw/zinc/25/33/52/343253352.db2.gz HGXFDMMHZZMSJN-UHFFFAOYSA-N 1 2 229.243 0.882 20 30 BCEDLO CC(C)OC[C@@H](O)C[N@H+](C)CCC#N ZINC000069660595 343287743 /nfs/dbraw/zinc/28/77/43/343287743.db2.gz FYQKZFMCODRJGD-JTQLQIEISA-N 1 2 200.282 0.618 20 30 BCEDLO CC(C)OC[C@@H](O)C[N@@H+](C)CCC#N ZINC000069660595 343287744 /nfs/dbraw/zinc/28/77/44/343287744.db2.gz FYQKZFMCODRJGD-JTQLQIEISA-N 1 2 200.282 0.618 20 30 BCEDLO CC#CC[N@@H+](C)CC(=O)NCCOCC ZINC000293121404 136289358 /nfs/dbraw/zinc/28/93/58/136289358.db2.gz MHWBGVHPZQUMOH-UHFFFAOYSA-N 1 2 212.293 0.094 20 30 BCEDLO CC#CC[N@H+](C)CC(=O)NCCOCC ZINC000293121404 136289359 /nfs/dbraw/zinc/28/93/59/136289359.db2.gz MHWBGVHPZQUMOH-UHFFFAOYSA-N 1 2 212.293 0.094 20 30 BCEDLO CC#CC[NH2+]Cc1cn(Cc2cc[nH]n2)nn1 ZINC000641049543 362161013 /nfs/dbraw/zinc/16/10/13/362161013.db2.gz NZIYDAXXYKOEBR-UHFFFAOYSA-N 1 2 230.275 0.162 20 30 BCEDLO C=CCCS(=O)(=O)N(C)Cc1[nH+]ccn1C ZINC000119644290 136291903 /nfs/dbraw/zinc/29/19/03/136291903.db2.gz GULQBWDVWNOIKR-UHFFFAOYSA-N 1 2 243.332 0.758 20 30 BCEDLO CC#CC[NH+]1CCN(Cc2noc(C)n2)CC1 ZINC000119841710 136292145 /nfs/dbraw/zinc/29/21/45/136292145.db2.gz UVUHVZPGTGRNMY-UHFFFAOYSA-N 1 2 234.303 0.519 20 30 BCEDLO COc1ccc(C[NH2+][C@H](C)CC#N)nn1 ZINC000602871990 349804714 /nfs/dbraw/zinc/80/47/14/349804714.db2.gz ZELSNNFVUXEHKM-MRVPVSSYSA-N 1 2 206.249 0.877 20 30 BCEDLO C[C@@H]1COCC[N@@H+]1CCNc1nccnc1C#N ZINC000609150083 343321869 /nfs/dbraw/zinc/32/18/69/343321869.db2.gz IZVGAZYYANSQRZ-SNVBAGLBSA-N 1 2 247.302 0.481 20 30 BCEDLO C[C@@H]1COCC[N@H+]1CCNc1nccnc1C#N ZINC000609150083 343321870 /nfs/dbraw/zinc/32/18/70/343321870.db2.gz IZVGAZYYANSQRZ-SNVBAGLBSA-N 1 2 247.302 0.481 20 30 BCEDLO CC#CC[NH2+]Cc1cn(Cc2cn(C)cn2)nn1 ZINC000641053358 362162941 /nfs/dbraw/zinc/16/29/41/362162941.db2.gz FZMKRLLJIBCRDD-UHFFFAOYSA-N 1 2 244.302 0.173 20 30 BCEDLO N#CCC[NH2+]Cc1cccc(C(N)=O)c1 ZINC000070825097 343341265 /nfs/dbraw/zinc/34/12/65/343341265.db2.gz IYCXCSFGVNULSA-UHFFFAOYSA-N 1 2 203.245 0.789 20 30 BCEDLO N#Cc1ccc(C(=O)NCc2c[nH+]c[nH]2)[nH]1 ZINC000335660039 136307639 /nfs/dbraw/zinc/30/76/39/136307639.db2.gz VCSXIMDJMDCJOJ-UHFFFAOYSA-N 1 2 215.216 0.539 20 30 BCEDLO N#Cc1ccc(C(=O)NCc2c[nH]c[nH+]2)[nH]1 ZINC000335660039 136307640 /nfs/dbraw/zinc/30/76/40/136307640.db2.gz VCSXIMDJMDCJOJ-UHFFFAOYSA-N 1 2 215.216 0.539 20 30 BCEDLO CC#CC[NH2+]Cc1cn(CCCCOC)nn1 ZINC000641075721 362185073 /nfs/dbraw/zinc/18/50/73/362185073.db2.gz MAHUQQKTURLEIJ-UHFFFAOYSA-N 1 2 236.319 0.818 20 30 BCEDLO C=C(C)[C@H](CO)n1cc(C[NH2+]CC#CC)nn1 ZINC000641084932 362207346 /nfs/dbraw/zinc/20/73/46/362207346.db2.gz WGNLRHSYSWYLHT-LBPRGKRZSA-N 1 2 234.303 0.501 20 30 BCEDLO N#CC1(C[N@H+]2CCSC[C@H]2CO)CC1 ZINC000335712114 136337702 /nfs/dbraw/zinc/33/77/02/136337702.db2.gz DSZYWXRWQFCYTM-SECBINFHSA-N 1 2 212.318 0.700 20 30 BCEDLO N#CC1(C[N@@H+]2CCSC[C@H]2CO)CC1 ZINC000335712114 136337703 /nfs/dbraw/zinc/33/77/03/136337703.db2.gz DSZYWXRWQFCYTM-SECBINFHSA-N 1 2 212.318 0.700 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)[C@@H]1CCCCO1 ZINC000576997506 365747108 /nfs/dbraw/zinc/74/71/08/365747108.db2.gz USGCEKQABFRMAA-JQWIXIFHSA-N 1 2 239.319 0.516 20 30 BCEDLO CN1CCOC[C@@H]1C(=O)NCc1c[nH+]c[nH]1 ZINC000329001951 136364426 /nfs/dbraw/zinc/36/44/26/136364426.db2.gz HAUSEWODEIJPTR-SECBINFHSA-N 1 2 224.264 0.197 20 30 BCEDLO CN1CCOC[C@@H]1C(=O)NCc1c[nH]c[nH+]1 ZINC000329001951 136364427 /nfs/dbraw/zinc/36/44/27/136364427.db2.gz HAUSEWODEIJPTR-SECBINFHSA-N 1 2 224.264 0.197 20 30 BCEDLO C[C@H]1COCC[N@@H+]1CCNC(=O)C1(C)COC1 ZINC000329436403 136365616 /nfs/dbraw/zinc/36/56/16/136365616.db2.gz JCAHXQRGPDONSR-JTQLQIEISA-N 1 2 242.319 0.700 20 30 BCEDLO C[C@H]1COCC[N@H+]1CCNC(=O)C1(C)COC1 ZINC000329436403 136365617 /nfs/dbraw/zinc/36/56/17/136365617.db2.gz JCAHXQRGPDONSR-JTQLQIEISA-N 1 2 242.319 0.700 20 30 BCEDLO CCOC(=O)C[C@H](O)C[N@H+](C)C[C@@H](C)C#N ZINC000135025513 343488966 /nfs/dbraw/zinc/48/89/66/343488966.db2.gz DTWCNUQPZDONGP-UWVGGRQHSA-N 1 2 228.292 0.392 20 30 BCEDLO CCOC(=O)C[C@H](O)C[N@@H+](C)C[C@@H](C)C#N ZINC000135025513 343488968 /nfs/dbraw/zinc/48/89/68/343488968.db2.gz DTWCNUQPZDONGP-UWVGGRQHSA-N 1 2 228.292 0.392 20 30 BCEDLO CCOC(=O)C[C@@H](O)C[N@H+](C)C[C@@H](C)C#N ZINC000135025532 343489053 /nfs/dbraw/zinc/48/90/53/343489053.db2.gz DTWCNUQPZDONGP-VHSXEESVSA-N 1 2 228.292 0.392 20 30 BCEDLO CCOC(=O)C[C@@H](O)C[N@@H+](C)C[C@@H](C)C#N ZINC000135025532 343489055 /nfs/dbraw/zinc/48/90/55/343489055.db2.gz DTWCNUQPZDONGP-VHSXEESVSA-N 1 2 228.292 0.392 20 30 BCEDLO CC[C@H](O)C[N@@H+](CCC#N)CCOC ZINC000070844967 343513267 /nfs/dbraw/zinc/51/32/67/343513267.db2.gz RQUZHDXXAKQVMV-JTQLQIEISA-N 1 2 200.282 0.619 20 30 BCEDLO CC[C@H](O)C[N@H+](CCC#N)CCOC ZINC000070844967 343513269 /nfs/dbraw/zinc/51/32/69/343513269.db2.gz RQUZHDXXAKQVMV-JTQLQIEISA-N 1 2 200.282 0.619 20 30 BCEDLO CC[C@@H](O)C[N@@H+](CCC#N)CCOC ZINC000070844972 343513329 /nfs/dbraw/zinc/51/33/29/343513329.db2.gz RQUZHDXXAKQVMV-SNVBAGLBSA-N 1 2 200.282 0.619 20 30 BCEDLO CC[C@@H](O)C[N@H+](CCC#N)CCOC ZINC000070844972 343513330 /nfs/dbraw/zinc/51/33/30/343513330.db2.gz RQUZHDXXAKQVMV-SNVBAGLBSA-N 1 2 200.282 0.619 20 30 BCEDLO CC[C@@H]([NH2+]C1CCN(CC#N)CC1)C(=O)OC ZINC000619183465 343546763 /nfs/dbraw/zinc/54/67/63/343546763.db2.gz XIDHOMFIKFQDAA-LLVKDONJSA-N 1 2 239.319 0.516 20 30 BCEDLO CC#CC[N@H+]1C[C@H](OC)C[C@]1(C)C(=O)OC ZINC000602953089 349828992 /nfs/dbraw/zinc/82/89/92/349828992.db2.gz PODNWTNIFYYXEA-ZYHUDNBSSA-N 1 2 225.288 0.662 20 30 BCEDLO CC#CC[N@@H+]1C[C@H](OC)C[C@]1(C)C(=O)OC ZINC000602953089 349828993 /nfs/dbraw/zinc/82/89/93/349828993.db2.gz PODNWTNIFYYXEA-ZYHUDNBSSA-N 1 2 225.288 0.662 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1CCC[C@](O)(CC)C1 ZINC000602983569 349836150 /nfs/dbraw/zinc/83/61/50/349836150.db2.gz NFCBPVQLXXZVAQ-CMPLNLGQSA-N 1 2 227.304 0.951 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1CCC[C@](O)(CC)C1 ZINC000602983569 349836152 /nfs/dbraw/zinc/83/61/52/349836152.db2.gz NFCBPVQLXXZVAQ-CMPLNLGQSA-N 1 2 227.304 0.951 20 30 BCEDLO C=CCNC(=O)C[N@@H+](C)[C@@H]1CCC[C@H]1C#N ZINC000602975390 349840494 /nfs/dbraw/zinc/84/04/94/349840494.db2.gz AHWBXYLVXSVYJV-WDEREUQCSA-N 1 2 221.304 0.913 20 30 BCEDLO C=CCNC(=O)C[N@H+](C)[C@@H]1CCC[C@H]1C#N ZINC000602975390 349840497 /nfs/dbraw/zinc/84/04/97/349840497.db2.gz AHWBXYLVXSVYJV-WDEREUQCSA-N 1 2 221.304 0.913 20 30 BCEDLO C[N@H+](CC(=O)N1CCC1)[C@H]1CCC[C@@H]1C#N ZINC000602976269 349841101 /nfs/dbraw/zinc/84/11/01/349841101.db2.gz NKHOKFJAHWJBNQ-MNOVXSKESA-N 1 2 221.304 0.843 20 30 BCEDLO C[N@@H+](CC(=O)N1CCC1)[C@H]1CCC[C@@H]1C#N ZINC000602976269 349841103 /nfs/dbraw/zinc/84/11/03/349841103.db2.gz NKHOKFJAHWJBNQ-MNOVXSKESA-N 1 2 221.304 0.843 20 30 BCEDLO C[N@H+](CCNS(C)(=O)=O)[C@@H]1CCC[C@H]1C#N ZINC000602976782 349841384 /nfs/dbraw/zinc/84/13/84/349841384.db2.gz SRSWXVHAENLMNT-VHSXEESVSA-N 1 2 245.348 0.160 20 30 BCEDLO C[N@@H+](CCNS(C)(=O)=O)[C@@H]1CCC[C@H]1C#N ZINC000602976782 349841388 /nfs/dbraw/zinc/84/13/88/349841388.db2.gz SRSWXVHAENLMNT-VHSXEESVSA-N 1 2 245.348 0.160 20 30 BCEDLO CC#CC[N@@H+]1CCO[C@@](C)(C(=O)OCC)C1 ZINC000603002336 349854402 /nfs/dbraw/zinc/85/44/02/349854402.db2.gz DQWMLCHXHFGQLQ-GFCCVEGCSA-N 1 2 225.288 0.664 20 30 BCEDLO CC#CC[N@H+]1CCO[C@@](C)(C(=O)OCC)C1 ZINC000603002336 349854403 /nfs/dbraw/zinc/85/44/03/349854403.db2.gz DQWMLCHXHFGQLQ-GFCCVEGCSA-N 1 2 225.288 0.664 20 30 BCEDLO C=CCC[C@@H](O)Cn1cc(Cn2cc[nH+]c2)nn1 ZINC000641212878 362275246 /nfs/dbraw/zinc/27/52/46/362275246.db2.gz SODNEWNDPARJNI-GFCCVEGCSA-N 1 2 247.302 0.850 20 30 BCEDLO C[N@@H+]1CCOC[C@@H]1CNC(=O)CC(C)(C)C#N ZINC000600420762 343963827 /nfs/dbraw/zinc/96/38/27/343963827.db2.gz KZEAVTKWTDLFJQ-JTQLQIEISA-N 1 2 239.319 0.373 20 30 BCEDLO C[N@H+]1CCOC[C@@H]1CNC(=O)CC(C)(C)C#N ZINC000600420762 343963829 /nfs/dbraw/zinc/96/38/29/343963829.db2.gz KZEAVTKWTDLFJQ-JTQLQIEISA-N 1 2 239.319 0.373 20 30 BCEDLO C[N@@H+]1CCOC[C@@H]1CNC(=O)CCCCC#N ZINC000600421052 343967872 /nfs/dbraw/zinc/96/78/72/343967872.db2.gz UMTWSJWGKQLBGM-NSHDSACASA-N 1 2 239.319 0.517 20 30 BCEDLO C[N@H+]1CCOC[C@@H]1CNC(=O)CCCCC#N ZINC000600421052 343967876 /nfs/dbraw/zinc/96/78/76/343967876.db2.gz UMTWSJWGKQLBGM-NSHDSACASA-N 1 2 239.319 0.517 20 30 BCEDLO C=CC[C@H]1CC[N@@H+](Cc2nnn(C)n2)C1 ZINC000625704711 344049693 /nfs/dbraw/zinc/04/96/93/344049693.db2.gz ZYDMRNCLMTUFMT-VIFPVBQESA-N 1 2 207.281 0.608 20 30 BCEDLO C=CC[C@H]1CC[N@H+](Cc2nnn(C)n2)C1 ZINC000625704711 344049694 /nfs/dbraw/zinc/04/96/94/344049694.db2.gz ZYDMRNCLMTUFMT-VIFPVBQESA-N 1 2 207.281 0.608 20 30 BCEDLO C=C[C@H]([NH2+]CCCOC(F)F)C(=O)OC ZINC000308943079 344091232 /nfs/dbraw/zinc/09/12/32/344091232.db2.gz MVLQHTAGZXKIJA-ZETCQYMHSA-N 1 2 223.219 0.933 20 30 BCEDLO Cc1[nH]nc(NC(=O)CCn2cc[nH+]c2)c1C#N ZINC000588714917 344174328 /nfs/dbraw/zinc/17/43/28/344174328.db2.gz UTNCMNFOPJKWMI-UHFFFAOYSA-N 1 2 244.258 0.815 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCO[C@H](C(F)F)CC1 ZINC000634751183 344201137 /nfs/dbraw/zinc/20/11/37/344201137.db2.gz MJQIMJPRSAXFJO-VIFPVBQESA-N 1 2 248.273 0.645 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCO[C@H](C(F)F)CC1 ZINC000634751183 344201140 /nfs/dbraw/zinc/20/11/40/344201140.db2.gz MJQIMJPRSAXFJO-VIFPVBQESA-N 1 2 248.273 0.645 20 30 BCEDLO Cc1[nH]ncc1C[NH2+]C[C@@H](O)CC1(C#N)CC1 ZINC000600720003 344362721 /nfs/dbraw/zinc/36/27/21/344362721.db2.gz XRVRNQIJQRIMEY-NSHDSACASA-N 1 2 234.303 0.863 20 30 BCEDLO C[C@@H](c1nnnn1C)[NH+]1CCC(C)(C#N)CC1 ZINC000408272572 344421945 /nfs/dbraw/zinc/42/19/45/344421945.db2.gz FZRSZUSVKQUJKE-VIFPVBQESA-N 1 2 234.307 0.897 20 30 BCEDLO C[C@H](C#N)C[N@H+](C)CCN1CCNC1=O ZINC000042461036 344455562 /nfs/dbraw/zinc/45/55/62/344455562.db2.gz XKGGOWLUKUPBHQ-SECBINFHSA-N 1 2 210.281 0.103 20 30 BCEDLO C[C@H](C#N)C[N@@H+](C)CCN1CCNC1=O ZINC000042461036 344455565 /nfs/dbraw/zinc/45/55/65/344455565.db2.gz XKGGOWLUKUPBHQ-SECBINFHSA-N 1 2 210.281 0.103 20 30 BCEDLO CCOC[C@@H]1C[N@H+](CC#CCOC)CCO1 ZINC000528725295 262967426 /nfs/dbraw/zinc/96/74/26/262967426.db2.gz PUWCLJLEXUNVQM-LBPRGKRZSA-N 1 2 227.304 0.374 20 30 BCEDLO CCOC[C@@H]1C[N@@H+](CC#CCOC)CCO1 ZINC000528725295 262967428 /nfs/dbraw/zinc/96/74/28/262967428.db2.gz PUWCLJLEXUNVQM-LBPRGKRZSA-N 1 2 227.304 0.374 20 30 BCEDLO C=CCN(C)S(=O)(=O)CCn1cc[nH+]c1 ZINC000641435570 362417766 /nfs/dbraw/zinc/41/77/66/362417766.db2.gz VURVYBSNWWHHSM-UHFFFAOYSA-N 1 2 229.305 0.331 20 30 BCEDLO C[C@@H]1C[C@@H](C(=O)N[C@@](C)(C#N)C[NH+](C)C)CO1 ZINC000583384198 344865058 /nfs/dbraw/zinc/86/50/58/344865058.db2.gz KIJMXJRQMJIWQP-FOGDFJRCSA-N 1 2 239.319 0.371 20 30 BCEDLO C=C(C)CN(CC)C(=O)CO[NH+]=C(N)CCO ZINC000121385974 344923186 /nfs/dbraw/zinc/92/31/86/344923186.db2.gz JDRRDRRHOJXQAV-UHFFFAOYSA-N 1 2 243.307 0.082 20 30 BCEDLO C=C(C)CN(CC)C(=O)[C@@H](C)[N@H+](C)CC(N)=O ZINC000299064370 537884046 /nfs/dbraw/zinc/88/40/46/537884046.db2.gz VRLFADSCITUXRD-SNVBAGLBSA-N 1 2 241.335 0.217 20 30 BCEDLO C=C(C)CN(CC)C(=O)[C@@H](C)[N@@H+](C)CC(N)=O ZINC000299064370 537884051 /nfs/dbraw/zinc/88/40/51/537884051.db2.gz VRLFADSCITUXRD-SNVBAGLBSA-N 1 2 241.335 0.217 20 30 BCEDLO CC#CCC[N@H+]1CCN(CCOC)C(=O)C1 ZINC000157586008 187297908 /nfs/dbraw/zinc/29/79/08/187297908.db2.gz MBYHYQKNCIXKPF-UHFFFAOYSA-N 1 2 224.304 0.190 20 30 BCEDLO CC#CCC[N@@H+]1CCN(CCOC)C(=O)C1 ZINC000157586008 187297910 /nfs/dbraw/zinc/29/79/10/187297910.db2.gz MBYHYQKNCIXKPF-UHFFFAOYSA-N 1 2 224.304 0.190 20 30 BCEDLO C#CC[NH+]1CCN(c2ccc([N+](=O)[O-])cn2)CC1 ZINC000026029072 345049638 /nfs/dbraw/zinc/04/96/38/345049638.db2.gz FCIYLTIBYQAVIC-UHFFFAOYSA-N 1 2 246.270 0.745 20 30 BCEDLO CC#CCNC(=O)[C@@H]1CCn2c[nH+]cc2C1 ZINC000154517799 345040348 /nfs/dbraw/zinc/04/03/48/345040348.db2.gz FBGYFGHSDSTJCK-SNVBAGLBSA-N 1 2 217.272 0.585 20 30 BCEDLO CC#CC[C@H](CO)Nc1cc(CO)cc[nH+]1 ZINC000641646442 362572489 /nfs/dbraw/zinc/57/24/89/362572489.db2.gz IEAXNAHFPGGWLJ-LLVKDONJSA-N 1 2 220.272 0.760 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H](S(C)(=O)=O)C1 ZINC000306293712 345155468 /nfs/dbraw/zinc/15/54/68/345155468.db2.gz VDNZOWQTFRWBTP-SECBINFHSA-N 1 2 201.291 0.129 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H](S(C)(=O)=O)C1 ZINC000306293712 345155469 /nfs/dbraw/zinc/15/54/69/345155469.db2.gz VDNZOWQTFRWBTP-SECBINFHSA-N 1 2 201.291 0.129 20 30 BCEDLO Cc1cc(NCC2(CC(N)=O)CC2)c(C#N)c[nH+]1 ZINC000425266988 192086967 /nfs/dbraw/zinc/08/69/67/192086967.db2.gz JZVHOPBBQSCEOI-UHFFFAOYSA-N 1 2 244.298 0.751 20 30 BCEDLO CC#CC[NH+]1CCN(CC(=O)NC(C)C)CC1 ZINC000158501192 345341114 /nfs/dbraw/zinc/34/11/14/345341114.db2.gz BSYLWKJGJYJQKI-UHFFFAOYSA-N 1 2 237.347 0.152 20 30 BCEDLO CC#CCN1CC[NH+](CC(=O)NC(C)C)CC1 ZINC000158501192 345341116 /nfs/dbraw/zinc/34/11/16/345341116.db2.gz BSYLWKJGJYJQKI-UHFFFAOYSA-N 1 2 237.347 0.152 20 30 BCEDLO Cc1cc(N[C@@H]2CC[C@H](C(N)=O)C2)c(C#N)c[nH+]1 ZINC000425271069 192087553 /nfs/dbraw/zinc/08/75/53/192087553.db2.gz ULUHBXNQYFGMCE-GXSJLCMTSA-N 1 2 244.298 0.750 20 30 BCEDLO CCc1nc(CO[NH+]=C(N)CCO)cs1 ZINC000136067480 345472631 /nfs/dbraw/zinc/47/26/31/345472631.db2.gz PRYHCLXKUGNHBR-UHFFFAOYSA-N 1 2 229.305 0.877 20 30 BCEDLO C#CC[NH+]1CCN(c2ncccc2F)CC1 ZINC000089592832 345561111 /nfs/dbraw/zinc/56/11/11/345561111.db2.gz IRZCQFMIKRPKHU-UHFFFAOYSA-N 1 2 219.263 0.976 20 30 BCEDLO C#CC[NH+]1CCN(c2ccc(C#N)nc2)CC1 ZINC000089592085 345561224 /nfs/dbraw/zinc/56/12/24/345561224.db2.gz RNDJHIYQBPOANA-UHFFFAOYSA-N 1 2 226.283 0.708 20 30 BCEDLO C=C[C@@H]1OCC[C@H]1NC(=O)Cc1[nH]cc(CC)[nH+]1 ZINC000635991041 346142121 /nfs/dbraw/zinc/14/21/21/346142121.db2.gz DOOHCSZIIFSPQT-MNOVXSKESA-N 1 2 249.314 0.974 20 30 BCEDLO CC(C)(C#N)C(=O)N[C@@H]1CCc2c[nH+]cn2C1 ZINC000587036122 346170601 /nfs/dbraw/zinc/17/06/01/346170601.db2.gz IJROWBGKVHUPHP-SECBINFHSA-N 1 2 232.287 0.864 20 30 BCEDLO C[C@H]1C[N@H+](CCC(C)(C)C#N)CC(=O)N1 ZINC000336236341 346221383 /nfs/dbraw/zinc/22/13/83/346221383.db2.gz FFLRVQXKEHZTEE-VIFPVBQESA-N 1 2 209.293 0.747 20 30 BCEDLO C[C@H]1C[N@@H+](CCC(C)(C)C#N)CC(=O)N1 ZINC000336236341 346221385 /nfs/dbraw/zinc/22/13/85/346221385.db2.gz FFLRVQXKEHZTEE-VIFPVBQESA-N 1 2 209.293 0.747 20 30 BCEDLO N#CC[C@]1(O)CCN(c2cc(CO)cc[nH+]2)C1 ZINC000603394515 349945342 /nfs/dbraw/zinc/94/53/42/349945342.db2.gz BECBVBPZFOFCDZ-LBPRGKRZSA-N 1 2 233.271 0.429 20 30 BCEDLO C=CCNC(=O)C[NH2+]Cc1[nH]ncc1C ZINC000289454741 346390458 /nfs/dbraw/zinc/39/04/58/346390458.db2.gz HKILFCXZYDSTCW-UHFFFAOYSA-N 1 2 208.265 0.110 20 30 BCEDLO C=CCNC(=O)C[NH2+]Cc1n[nH]cc1C ZINC000289454741 346390459 /nfs/dbraw/zinc/39/04/59/346390459.db2.gz HKILFCXZYDSTCW-UHFFFAOYSA-N 1 2 208.265 0.110 20 30 BCEDLO Cc1cc(N2CCN(C(=O)CC#N)CC2)nc[nH+]1 ZINC000170519105 346420818 /nfs/dbraw/zinc/42/08/18/346420818.db2.gz RJGBITPANXDDRE-UHFFFAOYSA-N 1 2 245.286 0.347 20 30 BCEDLO C=C[C@H](C(=O)OC)[NH+]1CCC(CO)(OC)CC1 ZINC000401722611 362723567 /nfs/dbraw/zinc/72/35/67/362723567.db2.gz BUSCWLGINIWYPN-SNVBAGLBSA-N 1 2 243.303 0.187 20 30 BCEDLO CN(Cc1[nH]cc[nH+]1)C(=O)c1cccc(C#N)n1 ZINC000589402219 346698393 /nfs/dbraw/zinc/69/83/93/346698393.db2.gz VYCSMLCOVGBDMF-UHFFFAOYSA-N 1 2 241.254 0.949 20 30 BCEDLO C[C@@H]1C[C@H]1C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000589827006 346741740 /nfs/dbraw/zinc/74/17/40/346741740.db2.gz YZIDQUAUEDNFIQ-FXPVBKGRSA-N 1 2 209.293 0.602 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)c1ccoc1 ZINC000589826930 346741871 /nfs/dbraw/zinc/74/18/71/346741871.db2.gz GSNAVRMWESZMFN-LLVKDONJSA-N 1 2 221.260 0.853 20 30 BCEDLO N#CC1CN(C(=O)[C@H]2CCn3c[nH+]cc3C2)C1 ZINC000590483289 347364021 /nfs/dbraw/zinc/36/40/21/347364021.db2.gz BJSFFNBLYDSEAA-JTQLQIEISA-N 1 2 230.271 0.427 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1CCC[C@](CO)(OC)C1 ZINC000401635539 347435793 /nfs/dbraw/zinc/43/57/93/347435793.db2.gz CRVSSUARZWOZMT-JQWIXIFHSA-N 1 2 243.303 0.187 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1CCC[C@](CO)(OC)C1 ZINC000401635539 347435796 /nfs/dbraw/zinc/43/57/96/347435796.db2.gz CRVSSUARZWOZMT-JQWIXIFHSA-N 1 2 243.303 0.187 20 30 BCEDLO N#Cc1cnc(N2CCc3[nH+]c[nH]c3C2)cn1 ZINC000590567582 347469406 /nfs/dbraw/zinc/46/94/06/347469406.db2.gz OSLSYLYDCFMEBR-UHFFFAOYSA-N 1 2 226.243 0.634 20 30 BCEDLO COCC#CC[N@@H+]1CC[S@](=O)C(C)(C)CC1 ZINC000590760514 347523189 /nfs/dbraw/zinc/52/31/89/347523189.db2.gz QISBAADXMLIPTP-INIZCTEOSA-N 1 2 243.372 0.869 20 30 BCEDLO COCC#CC[N@H+]1CC[S@](=O)C(C)(C)CC1 ZINC000590760514 347523192 /nfs/dbraw/zinc/52/31/92/347523192.db2.gz QISBAADXMLIPTP-INIZCTEOSA-N 1 2 243.372 0.869 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+](C)CC(C)(C)CO ZINC000590748071 347502955 /nfs/dbraw/zinc/50/29/55/347502955.db2.gz MLALEZVZILFEMR-SECBINFHSA-N 1 2 215.293 0.664 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+](C)CC(C)(C)CO ZINC000590748071 347502956 /nfs/dbraw/zinc/50/29/56/347502956.db2.gz MLALEZVZILFEMR-SECBINFHSA-N 1 2 215.293 0.664 20 30 BCEDLO C=C(C)[C@H](CO)[N@@H+]1CCN(C(C)C)C(=O)C1 ZINC000679542217 488357841 /nfs/dbraw/zinc/35/78/41/488357841.db2.gz ZKRMVXZMWJHAIF-NSHDSACASA-N 1 2 226.320 0.476 20 30 BCEDLO C=C(C)[C@H](CO)[N@H+]1CCN(C(C)C)C(=O)C1 ZINC000679542217 488357842 /nfs/dbraw/zinc/35/78/42/488357842.db2.gz ZKRMVXZMWJHAIF-NSHDSACASA-N 1 2 226.320 0.476 20 30 BCEDLO C=C[C@H]([NH2+]C[C@H]1CCOC[C@H]1OC)C(=O)OC ZINC000591375017 347649536 /nfs/dbraw/zinc/64/95/36/347649536.db2.gz RQZSDBMNPFEXJQ-OUAUKWLOSA-N 1 2 243.303 0.355 20 30 BCEDLO N#CCC[NH2+][C@H]1CCN(CC(F)(F)F)C1=O ZINC000591736671 347694866 /nfs/dbraw/zinc/69/48/66/347694866.db2.gz DMCZLHBSFSRXAT-ZETCQYMHSA-N 1 2 235.209 0.653 20 30 BCEDLO Cn1ccc(N2CCC[C@H]([NH2+]CCC#N)C2=O)n1 ZINC000591744620 347695556 /nfs/dbraw/zinc/69/55/56/347695556.db2.gz REUKUIXAEKQTAZ-JTQLQIEISA-N 1 2 247.302 0.419 20 30 BCEDLO Cc1cc(N2CC[C@H](NC(N)=O)C2)c(C#N)c[nH+]1 ZINC000591821855 347701498 /nfs/dbraw/zinc/70/14/98/347701498.db2.gz NVLLEFOSHLGUQR-JTQLQIEISA-N 1 2 245.286 0.509 20 30 BCEDLO Cc1cc(NC[C@H]2CCCNC2=O)c(C#N)c[nH+]1 ZINC000591825697 347701990 /nfs/dbraw/zinc/70/19/90/347701990.db2.gz MYDMRJZSFQFQTG-SNVBAGLBSA-N 1 2 244.298 0.622 20 30 BCEDLO CC(C)([NH3+])CC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000592259368 347764562 /nfs/dbraw/zinc/76/45/62/347764562.db2.gz NTTGSYPGSADDJC-UHFFFAOYSA-N 1 2 232.247 0.219 20 30 BCEDLO N#Cc1cnccc1C[N@H+]1CCSC[C@@H]1CO ZINC000592089480 347730806 /nfs/dbraw/zinc/73/08/06/347730806.db2.gz VNCPOUCLHSWNHL-LBPRGKRZSA-N 1 2 249.339 0.863 20 30 BCEDLO N#Cc1cnccc1C[N@@H+]1CCSC[C@@H]1CO ZINC000592089480 347730809 /nfs/dbraw/zinc/73/08/09/347730809.db2.gz VNCPOUCLHSWNHL-LBPRGKRZSA-N 1 2 249.339 0.863 20 30 BCEDLO CC(=O)N[C@@H]1CC[N@H+](Cc2ccncc2C#N)C1 ZINC000592125455 347738524 /nfs/dbraw/zinc/73/85/24/347738524.db2.gz XXCLNPRUNBOIPZ-CYBMUJFWSA-N 1 2 244.298 0.664 20 30 BCEDLO CC(=O)N[C@@H]1CC[N@@H+](Cc2ccncc2C#N)C1 ZINC000592125455 347738525 /nfs/dbraw/zinc/73/85/25/347738525.db2.gz XXCLNPRUNBOIPZ-CYBMUJFWSA-N 1 2 244.298 0.664 20 30 BCEDLO Cc1ncc(C[N@@H+]2CC[C@](O)(CC#N)C2)cn1 ZINC000592151034 347742663 /nfs/dbraw/zinc/74/26/63/347742663.db2.gz JMKVKFOYTYACJH-GFCCVEGCSA-N 1 2 232.287 0.636 20 30 BCEDLO Cc1ncc(C[N@H+]2CC[C@](O)(CC#N)C2)cn1 ZINC000592151034 347742664 /nfs/dbraw/zinc/74/26/64/347742664.db2.gz JMKVKFOYTYACJH-GFCCVEGCSA-N 1 2 232.287 0.636 20 30 BCEDLO CO[C@@H]1COC[C@H]1[NH2+]Cc1ccncc1C#N ZINC000592154737 347744627 /nfs/dbraw/zinc/74/46/27/347744627.db2.gz UYNWLRGIBONJGZ-VXGBXAGGSA-N 1 2 233.271 0.457 20 30 BCEDLO CC[C@@H](C(=O)OC)[N@@H+]1CC[C@](O)(CC#N)C1 ZINC000592146156 347748138 /nfs/dbraw/zinc/74/81/38/347748138.db2.gz FEMUPSLATPSQLI-GXSJLCMTSA-N 1 2 226.276 0.288 20 30 BCEDLO CC[C@@H](C(=O)OC)[N@H+]1CC[C@](O)(CC#N)C1 ZINC000592146156 347748139 /nfs/dbraw/zinc/74/81/39/347748139.db2.gz FEMUPSLATPSQLI-GXSJLCMTSA-N 1 2 226.276 0.288 20 30 BCEDLO COC(=O)[C@@H]1C[C@@H](O)C[N@H+](CC2(C#N)CC2)C1 ZINC000592191979 347749016 /nfs/dbraw/zinc/74/90/16/347749016.db2.gz BFPDSVBMVIMAGP-NXEZZACHSA-N 1 2 238.287 0.146 20 30 BCEDLO COC(=O)[C@@H]1C[C@@H](O)C[N@@H+](CC2(C#N)CC2)C1 ZINC000592191979 347749020 /nfs/dbraw/zinc/74/90/20/347749020.db2.gz BFPDSVBMVIMAGP-NXEZZACHSA-N 1 2 238.287 0.146 20 30 BCEDLO CC[C@@H]1C[N@H+](CC(=O)NCC#N)[C@@H](C)CO1 ZINC000593061774 347848657 /nfs/dbraw/zinc/84/86/57/347848657.db2.gz DXESVONWADNUDR-VHSXEESVSA-N 1 2 225.292 0.125 20 30 BCEDLO CC[C@@H]1C[N@@H+](CC(=O)NCC#N)[C@@H](C)CO1 ZINC000593061774 347848658 /nfs/dbraw/zinc/84/86/58/347848658.db2.gz DXESVONWADNUDR-VHSXEESVSA-N 1 2 225.292 0.125 20 30 BCEDLO N#CC1CN(C(=O)[C@@H]2CCc3c[nH+]cn3C2)C1 ZINC000592949055 347833539 /nfs/dbraw/zinc/83/35/39/347833539.db2.gz WZPOXMQUDBKLMG-SNVBAGLBSA-N 1 2 230.271 0.427 20 30 BCEDLO C=C(C)[C@@H](CO)[N@H+]1C[C@H](C)O[C@H](C(=O)OC)C1 ZINC000593087633 347863935 /nfs/dbraw/zinc/86/39/35/347863935.db2.gz UIBUFJITLSEPBW-AXFHLTTASA-N 1 2 243.303 0.186 20 30 BCEDLO C=C(C)[C@@H](CO)[N@@H+]1C[C@H](C)O[C@H](C(=O)OC)C1 ZINC000593087633 347863938 /nfs/dbraw/zinc/86/39/38/347863938.db2.gz UIBUFJITLSEPBW-AXFHLTTASA-N 1 2 243.303 0.186 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)[C@H]1C[C@@H]1C1CC1 ZINC000593153315 347865910 /nfs/dbraw/zinc/86/59/10/347865910.db2.gz VRJSWXLBCNMDJQ-MDZLAQPJSA-N 1 2 235.331 0.993 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)CCC(F)F ZINC000593153016 347865971 /nfs/dbraw/zinc/86/59/71/347865971.db2.gz DFZQRJMPIDQESK-SNVBAGLBSA-N 1 2 233.262 0.992 20 30 BCEDLO CC[C@@H](C#N)C(=O)N(C)CC[NH+]1CCOCC1 ZINC000593449315 347889715 /nfs/dbraw/zinc/88/97/15/347889715.db2.gz ZRFXLDXVAATYKC-NSHDSACASA-N 1 2 239.319 0.327 20 30 BCEDLO CC[C@@H](C#N)C(=O)NCC[N@@H+]1CCO[C@H](C)C1 ZINC000593443372 347891961 /nfs/dbraw/zinc/89/19/61/347891961.db2.gz GNFHVQVSEVZYFP-MNOVXSKESA-N 1 2 239.319 0.373 20 30 BCEDLO CC[C@@H](C#N)C(=O)NCC[N@H+]1CCO[C@H](C)C1 ZINC000593443372 347891962 /nfs/dbraw/zinc/89/19/62/347891962.db2.gz GNFHVQVSEVZYFP-MNOVXSKESA-N 1 2 239.319 0.373 20 30 BCEDLO CC[C@@H](C#N)C(=O)N1CC(n2cc[nH+]c2)C1 ZINC000593472362 347900737 /nfs/dbraw/zinc/90/07/37/347900737.db2.gz WQEDSSAGXCUMDF-VIFPVBQESA-N 1 2 218.260 0.816 20 30 BCEDLO CC[C@](C)(C#N)NC(=O)[C@H]1C[N@H+](C)CCO1 ZINC000531295237 348010039 /nfs/dbraw/zinc/01/00/39/348010039.db2.gz QSUBRGPUYRRWKL-MWLCHTKSSA-N 1 2 225.292 0.125 20 30 BCEDLO CC[C@](C)(C#N)NC(=O)[C@H]1C[N@@H+](C)CCO1 ZINC000531295237 348010040 /nfs/dbraw/zinc/01/00/40/348010040.db2.gz QSUBRGPUYRRWKL-MWLCHTKSSA-N 1 2 225.292 0.125 20 30 BCEDLO C=CCOCC(=O)N1CC(Oc2cc[nH+]cc2)C1 ZINC000594176824 348020895 /nfs/dbraw/zinc/02/08/95/348020895.db2.gz JQHDUDJZMVIKNB-UHFFFAOYSA-N 1 2 248.282 0.874 20 30 BCEDLO C=C[C@@H](C(=O)OC)N1CCn2c[nH+]cc2C1 ZINC000595491036 348262226 /nfs/dbraw/zinc/26/22/26/348262226.db2.gz QMERBHBMBBGJEQ-JTQLQIEISA-N 1 2 221.260 0.426 20 30 BCEDLO C=CC[N@@H+](C)[C@H](CCC(=O)OC)C(=O)OC ZINC000595446381 348250981 /nfs/dbraw/zinc/25/09/81/348250981.db2.gz KVXCENXHXQRJFM-SECBINFHSA-N 1 2 229.276 0.599 20 30 BCEDLO C=CC[N@H+](C)[C@H](CCC(=O)OC)C(=O)OC ZINC000595446381 348250984 /nfs/dbraw/zinc/25/09/84/348250984.db2.gz KVXCENXHXQRJFM-SECBINFHSA-N 1 2 229.276 0.599 20 30 BCEDLO Cn1c[nH+]c(CN2CC[C@](F)(C#N)C2)c1 ZINC000595455345 348254639 /nfs/dbraw/zinc/25/46/39/348254639.db2.gz MRPKBHQUWJNIIS-JTQLQIEISA-N 1 2 208.240 0.858 20 30 BCEDLO C[C@@H](CCC#N)[N@H+](C)Cc1n[nH]c(=O)o1 ZINC000595548390 348268750 /nfs/dbraw/zinc/26/87/50/348268750.db2.gz XMUKWONQHIDUNR-ZETCQYMHSA-N 1 2 210.237 0.899 20 30 BCEDLO C[C@@H](CCC#N)[N@@H+](C)Cc1n[nH]c(=O)o1 ZINC000595548390 348268752 /nfs/dbraw/zinc/26/87/52/348268752.db2.gz XMUKWONQHIDUNR-ZETCQYMHSA-N 1 2 210.237 0.899 20 30 BCEDLO COC(=O)[C@@](C)(CO)[NH2+]CCCC(C)(C)C#N ZINC000595525463 348270654 /nfs/dbraw/zinc/27/06/54/348270654.db2.gz AEBDGABNTITWGO-GFCCVEGCSA-N 1 2 242.319 0.830 20 30 BCEDLO COC(=O)[C@@](C)(CO)[NH2+]CCCCC#N ZINC000595528748 348272563 /nfs/dbraw/zinc/27/25/63/348272563.db2.gz XNNSLROKELCRSW-SNVBAGLBSA-N 1 2 214.265 0.194 20 30 BCEDLO CC[C@@H](CC#N)[NH2+]CC(=O)Nc1cnccn1 ZINC000595529171 348272727 /nfs/dbraw/zinc/27/27/27/348272727.db2.gz ICXXYAAXGMHYKY-VIFPVBQESA-N 1 2 233.275 0.697 20 30 BCEDLO C=C(C)CC[NH2+][C@](C)(CO)C(=O)OC ZINC000595530902 348273241 /nfs/dbraw/zinc/27/32/41/348273241.db2.gz ATKCSMCDNHLNOX-SNVBAGLBSA-N 1 2 201.266 0.466 20 30 BCEDLO CCN(CCC#N)C(=O)CN(C)Cc1c[nH+]c[nH]1 ZINC000595595079 348282877 /nfs/dbraw/zinc/28/28/77/348282877.db2.gz CCBFCUINERWZJD-UHFFFAOYSA-N 1 2 249.318 0.604 20 30 BCEDLO CCN(CCC#N)C(=O)CN(C)Cc1c[nH]c[nH+]1 ZINC000595595079 348282880 /nfs/dbraw/zinc/28/28/80/348282880.db2.gz CCBFCUINERWZJD-UHFFFAOYSA-N 1 2 249.318 0.604 20 30 BCEDLO Cn1nnnc1C[N@@H+]1CCC[C@@H](CC#N)C1 ZINC000595614629 348287973 /nfs/dbraw/zinc/28/79/73/348287973.db2.gz LPUKXUONXFMMDU-VIFPVBQESA-N 1 2 220.280 0.336 20 30 BCEDLO Cn1nnnc1C[N@H+]1CCC[C@@H](CC#N)C1 ZINC000595614629 348287976 /nfs/dbraw/zinc/28/79/76/348287976.db2.gz LPUKXUONXFMMDU-VIFPVBQESA-N 1 2 220.280 0.336 20 30 BCEDLO Cn1nnnc1C[N@@H+]1CCC[C@H](CC#N)C1 ZINC000595614628 348288175 /nfs/dbraw/zinc/28/81/75/348288175.db2.gz LPUKXUONXFMMDU-SECBINFHSA-N 1 2 220.280 0.336 20 30 BCEDLO Cn1nnnc1C[N@H+]1CCC[C@H](CC#N)C1 ZINC000595614628 348288179 /nfs/dbraw/zinc/28/81/79/348288179.db2.gz LPUKXUONXFMMDU-SECBINFHSA-N 1 2 220.280 0.336 20 30 BCEDLO C[C@H](c1nnnn1C)[N@@H+]1CCC[C@H](CC#N)C1 ZINC000595623969 348291982 /nfs/dbraw/zinc/29/19/82/348291982.db2.gz ZUBDBALTRUPEBZ-NXEZZACHSA-N 1 2 234.307 0.897 20 30 BCEDLO C[C@H](c1nnnn1C)[N@H+]1CCC[C@H](CC#N)C1 ZINC000595623969 348291983 /nfs/dbraw/zinc/29/19/83/348291983.db2.gz ZUBDBALTRUPEBZ-NXEZZACHSA-N 1 2 234.307 0.897 20 30 BCEDLO C=CCCN1C[C@@H](C)[N@@H+](CCO)C[C@@H]1C ZINC000419328229 192122023 /nfs/dbraw/zinc/12/20/23/192122023.db2.gz OGQKTCFKSYCNAR-NWDGAFQWSA-N 1 2 212.337 0.949 20 30 BCEDLO COC(=O)C12CC(C1)C[N@@H+]2CCCC#N ZINC000595676325 348310608 /nfs/dbraw/zinc/31/06/08/348310608.db2.gz DUALFSDLETVNFJ-UHFFFAOYSA-N 1 2 208.261 0.928 20 30 BCEDLO COC(=O)C12CC(C1)C[N@H+]2CCCC#N ZINC000595676325 348310610 /nfs/dbraw/zinc/31/06/10/348310610.db2.gz DUALFSDLETVNFJ-UHFFFAOYSA-N 1 2 208.261 0.928 20 30 BCEDLO COC[C@@]1(C(=O)OC)CCC[N@@H+]1CCCC#N ZINC000595802938 348347794 /nfs/dbraw/zinc/34/77/94/348347794.db2.gz QWZBFESHFTWKRG-GFCCVEGCSA-N 1 2 240.303 0.944 20 30 BCEDLO COC[C@@]1(C(=O)OC)CCC[N@H+]1CCCC#N ZINC000595802938 348347795 /nfs/dbraw/zinc/34/77/95/348347795.db2.gz QWZBFESHFTWKRG-GFCCVEGCSA-N 1 2 240.303 0.944 20 30 BCEDLO Cn1cc(C[N@H+](C)[C@@H]2CC[C@@H](C#N)C2)nn1 ZINC000595758259 348331879 /nfs/dbraw/zinc/33/18/79/348331879.db2.gz LSQZCQCZZMZKDJ-MWLCHTKSSA-N 1 2 219.292 0.939 20 30 BCEDLO Cn1cc(C[N@@H+](C)[C@@H]2CC[C@@H](C#N)C2)nn1 ZINC000595758259 348331881 /nfs/dbraw/zinc/33/18/81/348331881.db2.gz LSQZCQCZZMZKDJ-MWLCHTKSSA-N 1 2 219.292 0.939 20 30 BCEDLO CC#CC[N@H+]1CCC[C@]1(COC)C(=O)OC ZINC000595800695 348346975 /nfs/dbraw/zinc/34/69/75/348346975.db2.gz CJWGCJMHUYFECM-LBPRGKRZSA-N 1 2 225.288 0.664 20 30 BCEDLO CC#CC[N@@H+]1CCC[C@]1(COC)C(=O)OC ZINC000595800695 348346977 /nfs/dbraw/zinc/34/69/77/348346977.db2.gz CJWGCJMHUYFECM-LBPRGKRZSA-N 1 2 225.288 0.664 20 30 BCEDLO C=CCC[C@@H](O)C[N@@H+](C)CC(=O)OC ZINC000177699367 166297520 /nfs/dbraw/zinc/29/75/20/166297520.db2.gz RFCVFCIMVQQDRZ-SECBINFHSA-N 1 2 201.266 0.418 20 30 BCEDLO C=CCC[C@@H](O)C[N@H+](C)CC(=O)OC ZINC000177699367 166297524 /nfs/dbraw/zinc/29/75/24/166297524.db2.gz RFCVFCIMVQQDRZ-SECBINFHSA-N 1 2 201.266 0.418 20 30 BCEDLO CNC(=O)NC(=O)[C@@H](C)[N@@H+]1CC[C@](C)(C#N)C1 ZINC000595835548 348369188 /nfs/dbraw/zinc/36/91/88/348369188.db2.gz SCYFLDMRWMFGFB-LDYMZIIASA-N 1 2 238.291 0.066 20 30 BCEDLO CNC(=O)NC(=O)[C@@H](C)[N@H+]1CC[C@](C)(C#N)C1 ZINC000595835548 348369191 /nfs/dbraw/zinc/36/91/91/348369191.db2.gz SCYFLDMRWMFGFB-LDYMZIIASA-N 1 2 238.291 0.066 20 30 BCEDLO C[C@@]1(C#N)CC[N@@H+]([C@H]2CCCNC2=O)C1 ZINC000595844118 348381147 /nfs/dbraw/zinc/38/11/47/348381147.db2.gz RDJNERATKXERBO-ONGXEEELSA-N 1 2 207.277 0.501 20 30 BCEDLO C[C@@]1(C#N)CC[N@H+]([C@H]2CCCNC2=O)C1 ZINC000595844118 348381148 /nfs/dbraw/zinc/38/11/48/348381148.db2.gz RDJNERATKXERBO-ONGXEEELSA-N 1 2 207.277 0.501 20 30 BCEDLO C[C@@]1(C#N)CC[N@@H+]([C@H]2CC(=O)N(C3CC3)C2=O)C1 ZINC000596010453 348412936 /nfs/dbraw/zinc/41/29/36/348412936.db2.gz AQJNAAABFJMQDE-GWCFXTLKSA-N 1 2 247.298 0.512 20 30 BCEDLO C[C@@]1(C#N)CC[N@H+]([C@H]2CC(=O)N(C3CC3)C2=O)C1 ZINC000596010453 348412938 /nfs/dbraw/zinc/41/29/38/348412938.db2.gz AQJNAAABFJMQDE-GWCFXTLKSA-N 1 2 247.298 0.512 20 30 BCEDLO C[C@H](C[NH+]1CCOCC1)Nc1c(C#N)cnn1C ZINC000596074432 348438126 /nfs/dbraw/zinc/43/81/26/348438126.db2.gz ALIBKGBEBALYEO-SNVBAGLBSA-N 1 2 249.318 0.424 20 30 BCEDLO CN(CC#N)C(=O)[C@@H]1CCc2c[nH+]cn2C1 ZINC000597012393 348650373 /nfs/dbraw/zinc/65/03/73/348650373.db2.gz SFNDSLZYRKCPNA-SECBINFHSA-N 1 2 218.260 0.427 20 30 BCEDLO C[C@H](CC#N)C(=O)NCC[N@@H+]1CCO[C@H](C)C1 ZINC000597051596 348653647 /nfs/dbraw/zinc/65/36/47/348653647.db2.gz DSPQFOCCGMZGFJ-GHMZBOCLSA-N 1 2 239.319 0.373 20 30 BCEDLO C[C@H](CC#N)C(=O)NCC[N@H+]1CCO[C@H](C)C1 ZINC000597051596 348653649 /nfs/dbraw/zinc/65/36/49/348653649.db2.gz DSPQFOCCGMZGFJ-GHMZBOCLSA-N 1 2 239.319 0.373 20 30 BCEDLO CCN(CC#N)C(=O)[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000596921901 348634559 /nfs/dbraw/zinc/63/45/59/348634559.db2.gz YADIFVFAYAJDLP-SECBINFHSA-N 1 2 232.287 0.887 20 30 BCEDLO CCN(CC#N)C(=O)[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000596921901 348634561 /nfs/dbraw/zinc/63/45/61/348634561.db2.gz YADIFVFAYAJDLP-SECBINFHSA-N 1 2 232.287 0.887 20 30 BCEDLO N#CCN1CCN(Cc2c[nH+]c3n2CCC3)CC1 ZINC000596996448 348640901 /nfs/dbraw/zinc/64/09/01/348640901.db2.gz VYAKVNYRRDHMQR-UHFFFAOYSA-N 1 2 245.330 0.470 20 30 BCEDLO Cc1[nH+]c[nH]c1CNC(=O)[C@H](C)CC#N ZINC000597332255 348719034 /nfs/dbraw/zinc/71/90/34/348719034.db2.gz CULVZDCUKGRTFB-SSDOTTSWSA-N 1 2 206.249 0.884 20 30 BCEDLO C[C@@H](CC#N)C(=O)N1CC(n2cc[nH+]c2)C1 ZINC000597237753 348702150 /nfs/dbraw/zinc/70/21/50/348702150.db2.gz HHRAIAPAIBNCFY-VIFPVBQESA-N 1 2 218.260 0.816 20 30 BCEDLO C[C@@H](CC#N)C(=O)N(C)Cc1c[nH+]c[nH]1 ZINC000597864127 348836028 /nfs/dbraw/zinc/83/60/28/348836028.db2.gz NOUUPINUNQXICC-QMMMGPOBSA-N 1 2 206.249 0.918 20 30 BCEDLO C[C@@H](CC#N)C(=O)N(C)Cc1c[nH]c[nH+]1 ZINC000597864127 348836032 /nfs/dbraw/zinc/83/60/32/348836032.db2.gz NOUUPINUNQXICC-QMMMGPOBSA-N 1 2 206.249 0.918 20 30 BCEDLO C[C@@H](C#N)C(=O)NCC[N@@H+]1C[C@@H](C)OC[C@@H]1C ZINC000598001337 348855008 /nfs/dbraw/zinc/85/50/08/348855008.db2.gz ZGLVKBUOLIPUHF-GARJFASQSA-N 1 2 239.319 0.371 20 30 BCEDLO C[C@@H](C#N)C(=O)NCC[N@H+]1C[C@@H](C)OC[C@@H]1C ZINC000598001337 348855010 /nfs/dbraw/zinc/85/50/10/348855010.db2.gz ZGLVKBUOLIPUHF-GARJFASQSA-N 1 2 239.319 0.371 20 30 BCEDLO CC(C)(C#N)C[C@H](O)C[N@@H+]1CCc2nn[nH]c2C1 ZINC000598615278 349000375 /nfs/dbraw/zinc/00/03/75/349000375.db2.gz JVDWCKZADXMMNG-VIFPVBQESA-N 1 2 249.318 0.464 20 30 BCEDLO CC(C)(C#N)C[C@H](O)C[N@H+]1CCc2nn[nH]c2C1 ZINC000598615278 349000377 /nfs/dbraw/zinc/00/03/77/349000377.db2.gz JVDWCKZADXMMNG-VIFPVBQESA-N 1 2 249.318 0.464 20 30 BCEDLO C[C@@]1(C#N)CCN(C(=O)Cn2cc[nH+]c2)C1 ZINC000598409004 348965409 /nfs/dbraw/zinc/96/54/09/348965409.db2.gz OLTBUODEBVBGMV-NSHDSACASA-N 1 2 218.260 0.645 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)[C@H]1C[C@H]2C[C@H]2C1 ZINC000598836176 349052284 /nfs/dbraw/zinc/05/22/84/349052284.db2.gz BXIOODNUGNHYDO-WGBDABJCSA-N 1 2 235.331 0.993 20 30 BCEDLO CC[C@H](C#N)C(=O)N[C@@H]1CCn2c[nH+]cc2C1 ZINC000598947826 349070830 /nfs/dbraw/zinc/07/08/30/349070830.db2.gz NTDBFPUGAUZNFF-NXEZZACHSA-N 1 2 232.287 0.864 20 30 BCEDLO CC[C@@H](C#N)C(=O)N[C@@H]1CCn2c[nH+]cc2C1 ZINC000598947828 349070898 /nfs/dbraw/zinc/07/08/98/349070898.db2.gz NTDBFPUGAUZNFF-VHSXEESVSA-N 1 2 232.287 0.864 20 30 BCEDLO C[C@@H](CC#N)C(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000598940322 349062114 /nfs/dbraw/zinc/06/21/14/349062114.db2.gz RCVBLUHDNGZGNN-IUCAKERBSA-N 1 2 218.260 0.474 20 30 BCEDLO CC1CC(C#N)(C(=O)N[C@@H]2Cc3c[nH+]cn3C2)C1 ZINC000598944575 349062627 /nfs/dbraw/zinc/06/26/27/349062627.db2.gz QEAFJKSRHJBKMQ-RUETXSTFSA-N 1 2 244.298 0.864 20 30 BCEDLO C[C@@H](C#N)C[N@H+](C)CCc1cn(C)nn1 ZINC000599279471 349139565 /nfs/dbraw/zinc/13/95/65/349139565.db2.gz PUYXIXQLQVZYQS-VIFPVBQESA-N 1 2 207.281 0.449 20 30 BCEDLO C[C@@H](C#N)C[N@@H+](C)CCc1cn(C)nn1 ZINC000599279471 349139567 /nfs/dbraw/zinc/13/95/67/349139567.db2.gz PUYXIXQLQVZYQS-VIFPVBQESA-N 1 2 207.281 0.449 20 30 BCEDLO CC[N@H+](CCCC#N)[C@H]1CCS(=O)(=O)C1 ZINC000159238007 349178913 /nfs/dbraw/zinc/17/89/13/349178913.db2.gz WDBODQUAEWFZCQ-JTQLQIEISA-N 1 2 230.333 0.799 20 30 BCEDLO CC[N@@H+](CCCC#N)[C@H]1CCS(=O)(=O)C1 ZINC000159238007 349178918 /nfs/dbraw/zinc/17/89/18/349178918.db2.gz WDBODQUAEWFZCQ-JTQLQIEISA-N 1 2 230.333 0.799 20 30 BCEDLO COC(=O)[C@@]1(OC)CC[N@H+](CC2(C#N)CC2)C1 ZINC000599568037 349214297 /nfs/dbraw/zinc/21/42/97/349214297.db2.gz YMXGUJRXXSWHSI-GFCCVEGCSA-N 1 2 238.287 0.554 20 30 BCEDLO COC(=O)[C@@]1(OC)CC[N@@H+](CC2(C#N)CC2)C1 ZINC000599568037 349214302 /nfs/dbraw/zinc/21/43/02/349214302.db2.gz YMXGUJRXXSWHSI-GFCCVEGCSA-N 1 2 238.287 0.554 20 30 BCEDLO C=CC[N@@H+]1C[C@@H](C(=O)OC)CC[C@@H]1C(=O)OC ZINC000599588357 349227041 /nfs/dbraw/zinc/22/70/41/349227041.db2.gz VZCHGOXTFQGALM-VHSXEESVSA-N 1 2 241.287 0.599 20 30 BCEDLO C=CC[N@H+]1C[C@@H](C(=O)OC)CC[C@@H]1C(=O)OC ZINC000599588357 349227043 /nfs/dbraw/zinc/22/70/43/349227043.db2.gz VZCHGOXTFQGALM-VHSXEESVSA-N 1 2 241.287 0.599 20 30 BCEDLO C=CC[N@@H+]1C[C@@H](C(=O)OC)CC[C@H]1C(=O)OC ZINC000599588356 349227371 /nfs/dbraw/zinc/22/73/71/349227371.db2.gz 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SOJCIBIWRVERCM-UHFFFAOYSA-N 1 2 209.293 0.307 20 30 BCEDLO CC#CC[NH+]1CCC(CS(C)(=O)=O)CC1 ZINC000336675004 350430412 /nfs/dbraw/zinc/43/04/12/350430412.db2.gz HEAGLFYUOAMDDC-UHFFFAOYSA-N 1 2 229.345 0.766 20 30 BCEDLO CC#CC[N@H+](C)C[C@H]1CCS(=O)(=O)C1 ZINC000336673719 350431314 /nfs/dbraw/zinc/43/13/14/350431314.db2.gz PLFNYPNYNKLIFX-SNVBAGLBSA-N 1 2 215.318 0.376 20 30 BCEDLO CC#CC[N@@H+](C)C[C@H]1CCS(=O)(=O)C1 ZINC000336673719 350431316 /nfs/dbraw/zinc/43/13/16/350431316.db2.gz PLFNYPNYNKLIFX-SNVBAGLBSA-N 1 2 215.318 0.376 20 30 BCEDLO C[C@H](C#N)C[N@H+](CCN1CCNC1=O)C1CC1 ZINC000336727768 350484036 /nfs/dbraw/zinc/48/40/36/350484036.db2.gz WHPKDTBWLQLLCL-SNVBAGLBSA-N 1 2 236.319 0.636 20 30 BCEDLO C[C@H](C#N)C[N@@H+](CCN1CCNC1=O)C1CC1 ZINC000336727768 350484038 /nfs/dbraw/zinc/48/40/38/350484038.db2.gz WHPKDTBWLQLLCL-SNVBAGLBSA-N 1 2 236.319 0.636 20 30 BCEDLO C#CC[N@@H+](CC)[C@@H](C)CS(C)(=O)=O ZINC000112704741 323394132 /nfs/dbraw/zinc/39/41/32/323394132.db2.gz 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192023993 /nfs/dbraw/zinc/02/39/93/192023993.db2.gz JDVTXBCGXXLVNP-UHFFFAOYSA-N 1 2 239.319 0.030 20 30 BCEDLO C=CCCOCC(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000623270838 356385762 /nfs/dbraw/zinc/38/57/62/356385762.db2.gz NEEJTEGSBUZDFS-SNVBAGLBSA-N 1 2 235.287 0.517 20 30 BCEDLO C[C@H](C[NH+]1CCOCC1)Nc1ccncc1C#N ZINC000399343939 356457353 /nfs/dbraw/zinc/45/73/53/356457353.db2.gz ATXVNQLKEBDOBZ-LLVKDONJSA-N 1 2 246.314 0.508 20 30 BCEDLO C=C[C@](C)(O)C(=O)N[C@H]1CCn2c[nH+]cc2C1 ZINC000623298862 356555140 /nfs/dbraw/zinc/55/51/40/356555140.db2.gz LDZYCAVVFQMRAA-CABZTGNLSA-N 1 2 235.287 0.251 20 30 BCEDLO CC(=O)C[N@@H+]1CC[C@H](Oc2ccc(C#N)cn2)C1 ZINC000639652325 356564097 /nfs/dbraw/zinc/56/40/97/356564097.db2.gz GIGHFOVFCOLEEA-LBPRGKRZSA-N 1 2 245.282 0.995 20 30 BCEDLO CC(=O)C[N@H+]1CC[C@H](Oc2ccc(C#N)cn2)C1 ZINC000639652325 356564101 /nfs/dbraw/zinc/56/41/01/356564101.db2.gz GIGHFOVFCOLEEA-LBPRGKRZSA-N 1 2 245.282 0.995 20 30 BCEDLO C=CCOCC(=O)N[C@H]1CCn2c[nH+]cc2C1 ZINC000623305100 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C=C[C@](C)(O)CC(=O)N[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000355118969 134172010 /nfs/dbraw/zinc/17/20/10/134172010.db2.gz KLKMKDGUMXXPMB-ZANVPECISA-N 1 2 249.314 0.710 20 30 BCEDLO C=C[C@@H]1OCC[C@H]1CNC(=O)Cc1[nH]c[nH+]c1C ZINC000582415814 357140578 /nfs/dbraw/zinc/14/05/78/357140578.db2.gz LIYCGZWFMSKPNK-JQWIXIFHSA-N 1 2 249.314 0.968 20 30 BCEDLO C=C[C@@H]1OCC[C@H]1CNC(=O)Cc1[nH+]c[nH]c1C ZINC000582415814 357140582 /nfs/dbraw/zinc/14/05/82/357140582.db2.gz LIYCGZWFMSKPNK-JQWIXIFHSA-N 1 2 249.314 0.968 20 30 BCEDLO N#Cc1ccc(C(=O)NCc2[nH]cc[nH+]2)[nH]1 ZINC000131166231 325123017 /nfs/dbraw/zinc/12/30/17/325123017.db2.gz DRBUYXMTAREAAC-UHFFFAOYSA-N 1 2 215.216 0.539 20 30 BCEDLO Cn1ccc(C[NH2+]C[C@H](C#N)CCC#N)n1 ZINC000390821419 357117591 /nfs/dbraw/zinc/11/75/91/357117591.db2.gz YQTJWFNKTXKRHU-JTQLQIEISA-N 1 2 217.276 0.953 20 30 BCEDLO C=CC[C@H](CO)NC(=O)NCc1[nH+]ccn1C ZINC000358827978 134192909 /nfs/dbraw/zinc/19/29/09/134192909.db2.gz RSLRCXODAKRXHY-SECBINFHSA-N 1 2 238.291 0.156 20 30 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CC#CC[N@H+]1CC[C@H](OC)C[C@H]1C(=O)OC ZINC000370232965 134225009 /nfs/dbraw/zinc/22/50/09/134225009.db2.gz ZTAOTWPEVZSMOA-QWRGUYRKSA-N 1 2 225.288 0.662 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H](OC)C[C@H]1C(=O)OC ZINC000370232965 134225010 /nfs/dbraw/zinc/22/50/10/134225010.db2.gz ZTAOTWPEVZSMOA-QWRGUYRKSA-N 1 2 225.288 0.662 20 30 BCEDLO COC(=O)[C@@H]1C[C@@H](OC)CC[N@@H+]1CCCC#N ZINC000370341249 134225896 /nfs/dbraw/zinc/22/58/96/134225896.db2.gz GGZFLMJVZWHUQV-QWRGUYRKSA-N 1 2 240.303 0.943 20 30 BCEDLO COC(=O)[C@@H]1C[C@@H](OC)CC[N@H+]1CCCC#N ZINC000370341249 134225897 /nfs/dbraw/zinc/22/58/97/134225897.db2.gz GGZFLMJVZWHUQV-QWRGUYRKSA-N 1 2 240.303 0.943 20 30 BCEDLO CC#CC[N@H+](C1CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000119517152 134226902 /nfs/dbraw/zinc/22/69/02/134226902.db2.gz MCEGCHXWJUMVMF-LLVKDONJSA-N 1 2 227.329 0.661 20 30 BCEDLO CC#CC[N@@H+](C1CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000119517152 134226903 /nfs/dbraw/zinc/22/69/03/134226903.db2.gz MCEGCHXWJUMVMF-LLVKDONJSA-N 1 2 227.329 0.661 20 30 BCEDLO C[C@H]1CC(NC(=O)[C@H]2CCc3[nH+]ccn3C2)=NO1 ZINC000375495274 134239879 /nfs/dbraw/zinc/23/98/79/134239879.db2.gz MZOJQJBYYFBKCI-IUCAKERBSA-N 1 2 248.286 0.684 20 30 BCEDLO C=CC[N@@H+]1CCN2C(=O)N(CC)C(=O)[C@@H]2C1 ZINC000375863271 134241073 /nfs/dbraw/zinc/24/10/73/134241073.db2.gz XEGUPOJYRHDOTP-VIFPVBQESA-N 1 2 223.276 0.141 20 30 BCEDLO C=CC[N@H+]1CCN2C(=O)N(CC)C(=O)[C@@H]2C1 ZINC000375863271 134241074 /nfs/dbraw/zinc/24/10/74/134241074.db2.gz XEGUPOJYRHDOTP-VIFPVBQESA-N 1 2 223.276 0.141 20 30 BCEDLO C=C(C)C[N@@H+]1C[C@H](OC)C[C@@H]1C(=O)OC ZINC000116282790 358450313 /nfs/dbraw/zinc/45/03/13/358450313.db2.gz NGHJOSWUKRXGHP-NXEZZACHSA-N 1 2 213.277 0.825 20 30 BCEDLO C=C(C)C[N@H+]1C[C@H](OC)C[C@@H]1C(=O)OC ZINC000116282790 358450315 /nfs/dbraw/zinc/45/03/15/358450315.db2.gz NGHJOSWUKRXGHP-NXEZZACHSA-N 1 2 213.277 0.825 20 30 BCEDLO COC[C@@H]1C[N@H+](Cc2ccnc(C#N)c2)CCO1 ZINC000610994411 358422576 /nfs/dbraw/zinc/42/25/76/358422576.db2.gz ZIEJTKBYLHUQIF-ZDUSSCGKSA-N 1 2 247.298 0.800 20 30 BCEDLO COC[C@@H]1C[N@@H+](Cc2ccnc(C#N)c2)CCO1 ZINC000610994411 358422579 /nfs/dbraw/zinc/42/25/79/358422579.db2.gz ZIEJTKBYLHUQIF-ZDUSSCGKSA-N 1 2 247.298 0.800 20 30 BCEDLO CCC#C[C@@H](C)[N@@H+]1CCO[C@H](C(=O)OC)C1 ZINC000611158386 358902838 /nfs/dbraw/zinc/90/28/38/358902838.db2.gz UJFLDSGNMFFKEF-MNOVXSKESA-N 1 2 225.288 0.662 20 30 BCEDLO CCC#C[C@@H](C)[N@H+]1CCO[C@H](C(=O)OC)C1 ZINC000611158386 358902841 /nfs/dbraw/zinc/90/28/41/358902841.db2.gz UJFLDSGNMFFKEF-MNOVXSKESA-N 1 2 225.288 0.662 20 30 BCEDLO C[C@@H](C#N)C[N@H+](C)CC[C@H]1CCS(=O)(=O)C1 ZINC000611170563 358922225 /nfs/dbraw/zinc/92/22/25/358922225.db2.gz BSIGRAFCQWCLEK-QWRGUYRKSA-N 1 2 244.360 0.903 20 30 BCEDLO C[C@@H](C#N)C[N@@H+](C)CC[C@H]1CCS(=O)(=O)C1 ZINC000611170563 358922229 /nfs/dbraw/zinc/92/22/29/358922229.db2.gz BSIGRAFCQWCLEK-QWRGUYRKSA-N 1 2 244.360 0.903 20 30 BCEDLO C[C@H](C#N)C[N@H+](C)CC[C@@H]1CCS(=O)(=O)C1 ZINC000611170561 358922346 /nfs/dbraw/zinc/92/23/46/358922346.db2.gz BSIGRAFCQWCLEK-GHMZBOCLSA-N 1 2 244.360 0.903 20 30 BCEDLO C[C@H](C#N)C[N@@H+](C)CC[C@@H]1CCS(=O)(=O)C1 ZINC000611170561 358922347 /nfs/dbraw/zinc/92/23/47/358922347.db2.gz BSIGRAFCQWCLEK-GHMZBOCLSA-N 1 2 244.360 0.903 20 30 BCEDLO CC(C)CC[N@H+](CCC#N)CC(=O)NCC#N ZINC000072692122 359088403 /nfs/dbraw/zinc/08/84/03/359088403.db2.gz DMXYTQRBQLBUDZ-UHFFFAOYSA-N 1 2 236.319 0.888 20 30 BCEDLO CC(C)CC[N@@H+](CCC#N)CC(=O)NCC#N ZINC000072692122 359088408 /nfs/dbraw/zinc/08/84/08/359088408.db2.gz DMXYTQRBQLBUDZ-UHFFFAOYSA-N 1 2 236.319 0.888 20 30 BCEDLO C[C@]1(C#N)CCC[N@H+](CC(=O)NC2CC2)C1 ZINC000612157816 359707671 /nfs/dbraw/zinc/70/76/71/359707671.db2.gz DRUNMTNROFOCQR-GFCCVEGCSA-N 1 2 221.304 0.891 20 30 BCEDLO C[C@]1(C#N)CCC[N@@H+](CC(=O)NC2CC2)C1 ZINC000612157816 359707673 /nfs/dbraw/zinc/70/76/73/359707673.db2.gz DRUNMTNROFOCQR-GFCCVEGCSA-N 1 2 221.304 0.891 20 30 BCEDLO C[C@]1(C#N)CCC[N@@H+]([C@@H]2CCNC2=O)C1 ZINC000612159652 359707855 /nfs/dbraw/zinc/70/78/55/359707855.db2.gz DJJSFAQDHZHLQM-MWLCHTKSSA-N 1 2 207.277 0.501 20 30 BCEDLO C[C@]1(C#N)CCC[N@H+]([C@@H]2CCNC2=O)C1 ZINC000612159652 359707856 /nfs/dbraw/zinc/70/78/56/359707856.db2.gz DJJSFAQDHZHLQM-MWLCHTKSSA-N 1 2 207.277 0.501 20 30 BCEDLO C[C@@H](C(=O)NC(N)=O)[N@@H+]1CCC[C@](C)(C#N)C1 ZINC000612165764 359719977 /nfs/dbraw/zinc/71/99/77/359719977.db2.gz NZHLEIIGPDIDEC-GZMMTYOYSA-N 1 2 238.291 0.195 20 30 BCEDLO C[C@@H](C(=O)NC(N)=O)[N@H+]1CCC[C@](C)(C#N)C1 ZINC000612165764 359719983 /nfs/dbraw/zinc/71/99/83/359719983.db2.gz NZHLEIIGPDIDEC-GZMMTYOYSA-N 1 2 238.291 0.195 20 30 BCEDLO CN1CC[C@H]([N@@H+]2CCC[C@@](C)(C#N)C2)C1=O ZINC000612165140 359720300 /nfs/dbraw/zinc/72/03/00/359720300.db2.gz JDDGNAIMXNTKEK-JQWIXIFHSA-N 1 2 221.304 0.843 20 30 BCEDLO CN1CC[C@H]([N@H+]2CCC[C@@](C)(C#N)C2)C1=O ZINC000612165140 359720305 /nfs/dbraw/zinc/72/03/05/359720305.db2.gz JDDGNAIMXNTKEK-JQWIXIFHSA-N 1 2 221.304 0.843 20 30 BCEDLO CCC[N@H+](CC(=O)NC)Cc1ccc(C#N)cn1 ZINC000578479782 366576384 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/nfs/dbraw/zinc/39/32/16/202393216.db2.gz ACYWZMQWVDBVAN-UHFFFAOYSA-N 1 2 238.331 0.908 20 30 BCEDLO N#CCNC(=O)C[N@@H+]1CCc2cc(F)ccc2C1 ZINC000091890614 360134213 /nfs/dbraw/zinc/13/42/13/360134213.db2.gz APNFIYVATUVMBE-UHFFFAOYSA-N 1 2 247.273 0.824 20 30 BCEDLO N#CCNC(=O)C[N@H+]1CCc2cc(F)ccc2C1 ZINC000091890614 360134214 /nfs/dbraw/zinc/13/42/14/360134214.db2.gz APNFIYVATUVMBE-UHFFFAOYSA-N 1 2 247.273 0.824 20 30 BCEDLO C=C[C@@](C)(O)C(=O)N1CC[C@@H](c2[nH+]ccn2C)C1 ZINC000613005963 360269390 /nfs/dbraw/zinc/26/93/90/360269390.db2.gz PTUMBVUIZBLGPO-ZWNOBZJWSA-N 1 2 249.314 0.673 20 30 BCEDLO N#CCC[N@H+]1CCC[C@@H]1C(=O)NC1CC1 ZINC000097258913 360366347 /nfs/dbraw/zinc/36/63/47/360366347.db2.gz OBTBQBPACXZFPU-SNVBAGLBSA-N 1 2 207.277 0.643 20 30 BCEDLO N#CCC[N@@H+]1CCC[C@@H]1C(=O)NC1CC1 ZINC000097258913 360366351 /nfs/dbraw/zinc/36/63/51/360366351.db2.gz OBTBQBPACXZFPU-SNVBAGLBSA-N 1 2 207.277 0.643 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CC[C@@H](O)[C@H](C)C1 ZINC000300768477 360469506 /nfs/dbraw/zinc/46/95/06/360469506.db2.gz AIZXJBBTDYRJDC-OPRDCNLKSA-N 1 2 213.277 0.417 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CC[C@@H](O)[C@H](C)C1 ZINC000300768477 360469508 /nfs/dbraw/zinc/46/95/08/360469508.db2.gz AIZXJBBTDYRJDC-OPRDCNLKSA-N 1 2 213.277 0.417 20 30 BCEDLO C=CCCC(=O)NC[C@H]1COCC[N@H+]1C ZINC000628920694 360752372 /nfs/dbraw/zinc/75/23/72/360752372.db2.gz HCVGGPFOBMTPFZ-JTQLQIEISA-N 1 2 212.293 0.399 20 30 BCEDLO C=CCCC(=O)NC[C@H]1COCC[N@@H+]1C ZINC000628920694 360752377 /nfs/dbraw/zinc/75/23/77/360752377.db2.gz HCVGGPFOBMTPFZ-JTQLQIEISA-N 1 2 212.293 0.399 20 30 BCEDLO C=CC[N@@H+](CCC#N)CCCS(=O)(=O)NC ZINC000428877989 201047383 /nfs/dbraw/zinc/04/73/83/201047383.db2.gz AQKXUTJWIWWUAL-UHFFFAOYSA-N 1 2 245.348 0.327 20 30 BCEDLO C=CC[N@H+](CCC#N)CCCS(=O)(=O)NC ZINC000428877989 201047385 /nfs/dbraw/zinc/04/73/85/201047385.db2.gz AQKXUTJWIWWUAL-UHFFFAOYSA-N 1 2 245.348 0.327 20 30 BCEDLO N#C[C@H]1CN(CCn2cc[nH+]c2)CCO1 ZINC000379714034 361349040 /nfs/dbraw/zinc/34/90/40/361349040.db2.gz HPKGMRORFGAVMC-JTQLQIEISA-N 1 2 206.249 0.107 20 30 BCEDLO Cc1ccoc1C[N@H+](C)CC(=O)NCC#N ZINC000429387153 201105808 /nfs/dbraw/zinc/10/58/08/201105808.db2.gz OMOIDXDXMSTTCF-UHFFFAOYSA-N 1 2 221.260 0.660 20 30 BCEDLO Cc1ccoc1C[N@@H+](C)CC(=O)NCC#N ZINC000429387153 201105811 /nfs/dbraw/zinc/10/58/11/201105811.db2.gz OMOIDXDXMSTTCF-UHFFFAOYSA-N 1 2 221.260 0.660 20 30 BCEDLO C=C(C)C[N@@H+](C)Cc1nnc2n1CCOC2 ZINC000436119643 201310407 /nfs/dbraw/zinc/31/04/07/201310407.db2.gz TZKZGDIFHHGENY-UHFFFAOYSA-N 1 2 222.292 0.816 20 30 BCEDLO C=C(C)C[N@H+](C)Cc1nnc2n1CCOC2 ZINC000436119643 201310410 /nfs/dbraw/zinc/31/04/10/201310410.db2.gz TZKZGDIFHHGENY-UHFFFAOYSA-N 1 2 222.292 0.816 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CC[C@@H](n2cncn2)C1 ZINC000619721648 363938429 /nfs/dbraw/zinc/93/84/29/363938429.db2.gz CPODCNYAZOGQLN-NXEZZACHSA-N 1 2 236.275 0.253 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CC[C@@H](n2cncn2)C1 ZINC000619721648 363938433 /nfs/dbraw/zinc/93/84/33/363938433.db2.gz CPODCNYAZOGQLN-NXEZZACHSA-N 1 2 236.275 0.253 20 30 BCEDLO CC#CC[NH2+]Cc1cn([C@@H]2CC[C@H]2O)nn1 ZINC000630616877 364354368 /nfs/dbraw/zinc/35/43/68/364354368.db2.gz NXNVVWMGGDAHHT-GHMZBOCLSA-N 1 2 220.276 0.087 20 30 BCEDLO CC[C@@](C)(C#N)C(=O)NCc1[nH]cc[nH+]1 ZINC000136260916 364468317 /nfs/dbraw/zinc/46/83/17/364468317.db2.gz URFFWIZVOWDLQT-JTQLQIEISA-N 1 2 206.249 0.966 20 30 BCEDLO CCOCCNC(=O)C[NH2+][C@@H](CC)CC#N ZINC000573504130 364849555 /nfs/dbraw/zinc/84/95/55/364849555.db2.gz VTAYFRXKBYRNCC-JTQLQIEISA-N 1 2 227.308 0.421 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)c1ccsn1 ZINC000574088554 364982516 /nfs/dbraw/zinc/98/25/16/364982516.db2.gz DJAVNQVOJUWBGR-SNVBAGLBSA-N 1 2 238.316 0.717 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)c1ccsn1 ZINC000574088553 364984505 /nfs/dbraw/zinc/98/45/05/364984505.db2.gz DJAVNQVOJUWBGR-JTQLQIEISA-N 1 2 238.316 0.717 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)CSC1CC1 ZINC000575063093 365183351 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238.287 0.554 20 30 BCEDLO COC(=O)[C@H]1C[C@H](O)C[N@@H+]1CC1(CC#N)CC1 ZINC000163748426 372047357 /nfs/dbraw/zinc/04/73/57/372047357.db2.gz BCTFPKDYZDABDL-VHSXEESVSA-N 1 2 238.287 0.288 20 30 BCEDLO COC(=O)[C@H]1C[C@H](O)C[N@H+]1CC1(CC#N)CC1 ZINC000163748426 372047359 /nfs/dbraw/zinc/04/73/59/372047359.db2.gz BCTFPKDYZDABDL-VHSXEESVSA-N 1 2 238.287 0.288 20 30 BCEDLO C=C(C)CS(=O)(=O)NCc1[nH]cc[nH+]1 ZINC000632142926 372778667 /nfs/dbraw/zinc/77/86/67/372778667.db2.gz KUVPGLHUNPQWIL-UHFFFAOYSA-N 1 2 215.278 0.405 20 30 BCEDLO C=C(C)CS(=O)(=O)NCc1[nH+]ccn1CC ZINC000632583562 373019290 /nfs/dbraw/zinc/01/92/90/373019290.db2.gz HLGBNNHMJFXBOV-UHFFFAOYSA-N 1 2 243.332 0.899 20 30 BCEDLO CCNC(=O)C1CN(c2cc(C)[nH+]cc2C#N)C1 ZINC000425227310 206020539 /nfs/dbraw/zinc/02/05/39/206020539.db2.gz IWZZIFUBKKHWQQ-UHFFFAOYSA-N 1 2 244.298 0.834 20 30 BCEDLO COCCN(CC#N)CC[N@@H+]1CCOC[C@H]1C ZINC000459540299 206134219 /nfs/dbraw/zinc/13/42/19/206134219.db2.gz XTMSTTHSKFJIFN-GFCCVEGCSA-N 1 2 241.335 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C[N@H+](Cc1ccccc1C#N)[C@@H]1COC[C@H]1O ZINC000285574089 384022526 /nfs/dbraw/zinc/02/25/26/384022526.db2.gz NWVBMZFOVICIEI-CHWSQXEVSA-N 1 2 232.283 0.750 20 30 BCEDLO C[N@@H+](Cc1ccccc1C#N)[C@@H]1COC[C@H]1O ZINC000285574089 384022532 /nfs/dbraw/zinc/02/25/32/384022532.db2.gz NWVBMZFOVICIEI-CHWSQXEVSA-N 1 2 232.283 0.750 20 30 BCEDLO N#CCC(=O)N1CCC[C@@H](n2cc[nH+]c2)C1 ZINC000082275244 384093073 /nfs/dbraw/zinc/09/30/73/384093073.db2.gz QKLFGIYOIZHYJS-SNVBAGLBSA-N 1 2 218.260 0.960 20 30 BCEDLO C#CCC[NH+]1CCN(C(=O)c2cncs2)CC1 ZINC000299321242 384185729 /nfs/dbraw/zinc/18/57/29/384185729.db2.gz MWDSNRCNUCNRKH-UHFFFAOYSA-N 1 2 249.339 0.924 20 30 BCEDLO C#CCC[N@H+]1CCC[C@H]1c1nc(C(N)=O)no1 ZINC000375267279 533049202 /nfs/dbraw/zinc/04/92/02/533049202.db2.gz UKTCPGGKKGOJCC-QMMMGPOBSA-N 1 2 234.259 0.329 20 30 BCEDLO C#CCC[N@@H+]1CCC[C@H]1c1nc(C(N)=O)no1 ZINC000375267279 533049208 /nfs/dbraw/zinc/04/92/08/533049208.db2.gz UKTCPGGKKGOJCC-QMMMGPOBSA-N 1 2 234.259 0.329 20 30 BCEDLO CCCNC(=O)C[N@H+](C)CC(C)(C)C#N ZINC000405117926 384236740 /nfs/dbraw/zinc/23/67/40/384236740.db2.gz GERUAMVFWZCJCC-UHFFFAOYSA-N 1 2 211.309 0.994 20 30 BCEDLO CCCNC(=O)C[N@@H+](C)CC(C)(C)C#N ZINC000405117926 384236746 /nfs/dbraw/zinc/23/67/46/384236746.db2.gz GERUAMVFWZCJCC-UHFFFAOYSA-N 1 2 211.309 0.994 20 30 BCEDLO C#CCNC(=O)NCCCCn1cc[nH+]c1 ZINC000490556549 384215814 /nfs/dbraw/zinc/21/58/14/384215814.db2.gz LFRXOMSGZWWGKZ-UHFFFAOYSA-N 1 2 220.276 0.596 20 30 BCEDLO CC#CC[NH+]1CCN(c2cnccn2)CC1 ZINC000159032714 384333042 /nfs/dbraw/zinc/33/30/42/384333042.db2.gz IKOPSIOLICNGNY-UHFFFAOYSA-N 1 2 216.288 0.622 20 30 BCEDLO C=CCN(CCC#N)CC[NH+]1CCOCC1 ZINC000078681257 384456434 /nfs/dbraw/zinc/45/64/34/384456434.db2.gz LYFWARODTGGZHL-UHFFFAOYSA-N 1 2 223.320 0.720 20 30 BCEDLO C=CCN(C(=O)[C@H](C)[NH+]1CCOCC1)C1CC1 ZINC000357943567 384457197 /nfs/dbraw/zinc/45/71/97/384457197.db2.gz DXIRAFQLLCLDPL-NSHDSACASA-N 1 2 238.331 0.884 20 30 BCEDLO C#CC[N@@H+](CC#CC)CC(=O)N1CCCC1 ZINC000490850271 384437115 /nfs/dbraw/zinc/43/71/15/384437115.db2.gz AWTJXNRERMJYFP-UHFFFAOYSA-N 1 2 218.300 0.567 20 30 BCEDLO C#CC[N@H+](CC#CC)CC(=O)N1CCCC1 ZINC000490850271 384437120 /nfs/dbraw/zinc/43/71/20/384437120.db2.gz AWTJXNRERMJYFP-UHFFFAOYSA-N 1 2 218.300 0.567 20 30 BCEDLO C#CCN(CC#N)CC[N@H+]1CCOC[C@H]1C ZINC000491752009 384544620 /nfs/dbraw/zinc/54/46/20/384544620.db2.gz LOFVEDGIOATFDZ-GFCCVEGCSA-N 1 2 221.304 0.166 20 30 BCEDLO C#CCN(CC#N)CC[N@@H+]1CCOC[C@H]1C ZINC000491752009 384544623 /nfs/dbraw/zinc/54/46/23/384544623.db2.gz LOFVEDGIOATFDZ-GFCCVEGCSA-N 1 2 221.304 0.166 20 30 BCEDLO C#CCN(CC#N)C(=O)[C@H]1CCn2c[nH+]cc2C1 ZINC000490961984 384563344 /nfs/dbraw/zinc/56/33/44/384563344.db2.gz LBOWBFABWBOWEK-NSHDSACASA-N 1 2 242.282 0.431 20 30 BCEDLO C#C[C@@H](CC)NC(=O)N[C@@H](C)Cn1cc[nH+]c1 ZINC000491765591 384592227 /nfs/dbraw/zinc/59/22/27/384592227.db2.gz CNFPGBZXINUSHX-QWRGUYRKSA-N 1 2 234.303 0.983 20 30 BCEDLO N#CCC(=O)NCc1c[nH+]c2n1CCCC2 ZINC000557188716 384870265 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/nfs/dbraw/zinc/57/43/11/385574311.db2.gz XYOIFYYJIZMXCA-SRVKXCTJSA-N 1 2 221.304 0.747 20 30 BCEDLO C=C[C@@H](CO)Nc1nc(N(C)C)nc(C)[nH+]1 ZINC000309423944 385577218 /nfs/dbraw/zinc/57/72/18/385577218.db2.gz AMHBJXGSUCRFEU-QMMMGPOBSA-N 1 2 223.280 0.205 20 30 BCEDLO C=C[C@@H](CO)Nc1nc(C)[nH+]c(N(C)C)n1 ZINC000309423944 385577221 /nfs/dbraw/zinc/57/72/21/385577221.db2.gz AMHBJXGSUCRFEU-QMMMGPOBSA-N 1 2 223.280 0.205 20 30 BCEDLO C#CCN(CC)C(=O)N[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000366096677 533132263 /nfs/dbraw/zinc/13/22/63/533132263.db2.gz YKXPYAPUCPCGRW-SNVBAGLBSA-N 1 2 246.314 0.932 20 30 BCEDLO C#CCN(CC)C(=O)N[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000366096677 533132269 /nfs/dbraw/zinc/13/22/69/533132269.db2.gz YKXPYAPUCPCGRW-SNVBAGLBSA-N 1 2 246.314 0.932 20 30 BCEDLO C=CCOC[C@H]([NH2+]C[C@@H]1C[C@@H]1C)C(=O)OC ZINC000309490091 385619494 /nfs/dbraw/zinc/61/94/94/385619494.db2.gz WUZYYWKLEUFWBG-DCAQKATOSA-N 1 2 227.304 0.976 20 30 BCEDLO Cn1c[nH+]cc1CNc1nccnc1C#N ZINC000336686086 385698589 /nfs/dbraw/zinc/69/85/89/385698589.db2.gz IXUSBIIFXOQZBB-UHFFFAOYSA-N 1 2 214.232 0.694 20 30 BCEDLO COC(=O)[C@@H]1C[N@@H+]([C@H]2CC[C@H](C#N)C2)CCO1 ZINC000408384170 385802534 /nfs/dbraw/zinc/80/25/34/385802534.db2.gz YVFWCUVJSUVWEM-DCAQKATOSA-N 1 2 238.287 0.552 20 30 BCEDLO COC(=O)[C@@H]1C[N@H+]([C@H]2CC[C@H](C#N)C2)CCO1 ZINC000408384170 385802541 /nfs/dbraw/zinc/80/25/41/385802541.db2.gz YVFWCUVJSUVWEM-DCAQKATOSA-N 1 2 238.287 0.552 20 30 BCEDLO Cc1cc(CO[NH+]=C(N)[C@@H]2CCCO2)no1 ZINC000284066750 385849184 /nfs/dbraw/zinc/84/91/84/385849184.db2.gz JWIZRXGSMTWBCB-VIFPVBQESA-N 1 2 225.248 0.951 20 30 BCEDLO COCC#CC[N@@H+]1C[C@H](CO)OC(C)(C)C1 ZINC000643253319 385987341 /nfs/dbraw/zinc/98/73/41/385987341.db2.gz KHLXZNDXBHBMLH-LLVKDONJSA-N 1 2 227.304 0.108 20 30 BCEDLO COCC#CC[N@H+]1C[C@H](CO)OC(C)(C)C1 ZINC000643253319 385987346 /nfs/dbraw/zinc/98/73/46/385987346.db2.gz KHLXZNDXBHBMLH-LLVKDONJSA-N 1 2 227.304 0.108 20 30 BCEDLO COC(=O)C(C)(C)[NH+]1CCN(CCC#N)CC1 ZINC000494410662 533154992 /nfs/dbraw/zinc/15/49/92/533154992.db2.gz KWMUAAZVPAFEHF-UHFFFAOYSA-N 1 2 239.319 0.469 20 30 BCEDLO C#CC[NH+]1CCN(c2nccnc2C#N)CC1 ZINC000263922799 533156966 /nfs/dbraw/zinc/15/69/66/533156966.db2.gz VCCFYEYEVSACEO-UHFFFAOYSA-N 1 2 227.271 0.103 20 30 BCEDLO C#CC[NH+]1CCN(c2nccc(C)n2)CC1 ZINC000265511089 533157927 /nfs/dbraw/zinc/15/79/27/533157927.db2.gz KHYUQCRMFGYCOX-UHFFFAOYSA-N 1 2 216.288 0.540 20 30 BCEDLO C=CCOCC(=O)NCCc1[nH]cc[nH+]1 ZINC000345215594 386062303 /nfs/dbraw/zinc/06/23/03/386062303.db2.gz OKOWCDSJAKQZRG-UHFFFAOYSA-N 1 2 209.249 0.271 20 30 BCEDLO C[C@@H](C#N)OCC[N@@H+]1CCN2C(=O)OC[C@@H]2C1 ZINC000496779855 533160970 /nfs/dbraw/zinc/16/09/70/533160970.db2.gz CFPKUKYBHXOXNZ-UWVGGRQHSA-N 1 2 239.275 0.051 20 30 BCEDLO C[C@@H](C#N)OCC[N@H+]1CCN2C(=O)OC[C@@H]2C1 ZINC000496779855 533160977 /nfs/dbraw/zinc/16/09/77/533160977.db2.gz CFPKUKYBHXOXNZ-UWVGGRQHSA-N 1 2 239.275 0.051 20 30 BCEDLO COC[C@H](O)CCNc1cc(C)[nH+]cc1C#N ZINC000398983237 386318069 /nfs/dbraw/zinc/31/80/69/386318069.db2.gz GCSIYBLWCXBFRQ-LLVKDONJSA-N 1 2 235.287 0.493 20 30 BCEDLO C=CCNC(=O)[C@@H](C)N1CCc2[nH+]c[nH]c2C1 ZINC000647933270 386343934 /nfs/dbraw/zinc/34/39/34/386343934.db2.gz IFSPBBGLELRZAS-SECBINFHSA-N 1 2 234.303 0.459 20 30 BCEDLO C#CCN(CC)C(=O)CCc1c[nH+]cn1C ZINC000280682266 386370675 /nfs/dbraw/zinc/37/06/75/386370675.db2.gz UXZNYTTVSIGDHA-UHFFFAOYSA-N 1 2 219.288 0.834 20 30 BCEDLO CC[C@@H]1C[N@H+](CCNC(=O)CC#N)CCO1 ZINC000428065006 386546609 /nfs/dbraw/zinc/54/66/09/386546609.db2.gz BYXSHIBTPIENBJ-SNVBAGLBSA-N 1 2 225.292 0.127 20 30 BCEDLO CC[C@@H]1C[N@@H+](CCNC(=O)CC#N)CCO1 ZINC000428065006 386546614 /nfs/dbraw/zinc/54/66/14/386546614.db2.gz BYXSHIBTPIENBJ-SNVBAGLBSA-N 1 2 225.292 0.127 20 30 BCEDLO CN1CCOC[C@H]1C(=O)NCc1[nH]cc[nH+]1 ZINC000328998383 386668729 /nfs/dbraw/zinc/66/87/29/386668729.db2.gz GBFLLKLQPDMYPA-QMMMGPOBSA-N 1 2 224.264 0.197 20 30 BCEDLO N#CCCC[N@@H+]1CCO[C@H](Cn2cncn2)C1 ZINC000330364044 386673223 /nfs/dbraw/zinc/67/32/23/386673223.db2.gz CKQXSDJQRBOUQU-NSHDSACASA-N 1 2 235.291 0.283 20 30 BCEDLO N#CCCC[N@H+]1CCO[C@H](Cn2cncn2)C1 ZINC000330364044 386673231 /nfs/dbraw/zinc/67/32/31/386673231.db2.gz CKQXSDJQRBOUQU-NSHDSACASA-N 1 2 235.291 0.283 20 30 BCEDLO CC[C@H](NC(=O)c1cnnn1C)c1[nH]cc[nH+]1 ZINC000330392086 386700017 /nfs/dbraw/zinc/70/00/17/386700017.db2.gz PNMBYMFZNFWNGN-ZETCQYMHSA-N 1 2 234.263 0.994 20 30 BCEDLO C[C@H](C(=O)NCCCCC#N)[NH+]1CCOCC1 ZINC000330574891 386793001 /nfs/dbraw/zinc/79/30/01/386793001.db2.gz LVXVMLLMYJRZSV-LLVKDONJSA-N 1 2 239.319 0.517 20 30 BCEDLO CC[C@H](C#N)NC(=O)[C@@H](c1c[nH+]cn1C)N(C)C ZINC000330625495 386821446 /nfs/dbraw/zinc/82/14/46/386821446.db2.gz TWTINVOXLXNACS-MWLCHTKSSA-N 1 2 249.318 0.441 20 30 BCEDLO CC[C@@H](C#N)NC(=O)[C@H](c1c[nH+]cn1C)N(C)C ZINC000330625496 386823152 /nfs/dbraw/zinc/82/31/52/386823152.db2.gz TWTINVOXLXNACS-ONGXEEELSA-N 1 2 249.318 0.441 20 30 BCEDLO C[C@H](C#N)CN(C)C(=O)CCc1c[nH+]c[nH]1 ZINC000330724984 386869183 /nfs/dbraw/zinc/86/91/83/386869183.db2.gz DNTDTQTWULWEGG-SECBINFHSA-N 1 2 220.276 0.960 20 30 BCEDLO C[C@H](C#N)CN(C)C(=O)CCc1c[nH]c[nH+]1 ZINC000330724984 386869189 /nfs/dbraw/zinc/86/91/89/386869189.db2.gz DNTDTQTWULWEGG-SECBINFHSA-N 1 2 220.276 0.960 20 30 BCEDLO C#CC[C@@H](C)NC(=O)[C@H]1CCc2[nH+]ccn2C1 ZINC000373725262 533205608 /nfs/dbraw/zinc/20/56/08/533205608.db2.gz FUXPSFVCTUQKFN-MNOVXSKESA-N 1 2 231.299 0.974 20 30 BCEDLO CNC(=O)[C@H]1CCC[N@@H+]1CC1(C#N)CC1 ZINC000334885315 387027162 /nfs/dbraw/zinc/02/71/62/387027162.db2.gz BHWUOLJUXJOISD-SECBINFHSA-N 1 2 207.277 0.501 20 30 BCEDLO CNC(=O)[C@H]1CCC[N@H+]1CC1(C#N)CC1 ZINC000334885315 387027167 /nfs/dbraw/zinc/02/71/67/387027167.db2.gz BHWUOLJUXJOISD-SECBINFHSA-N 1 2 207.277 0.501 20 30 BCEDLO CNC(=O)[C@@H]1CCC[N@@H+]1CC1(C#N)CC1 ZINC000334885316 387027760 /nfs/dbraw/zinc/02/77/60/387027760.db2.gz BHWUOLJUXJOISD-VIFPVBQESA-N 1 2 207.277 0.501 20 30 BCEDLO CNC(=O)[C@@H]1CCC[N@H+]1CC1(C#N)CC1 ZINC000334885316 387027763 /nfs/dbraw/zinc/02/77/63/387027763.db2.gz BHWUOLJUXJOISD-VIFPVBQESA-N 1 2 207.277 0.501 20 30 BCEDLO C=CCNC(=O)C[N@H+]1C[C@H](C)OC(C)(C)C1 ZINC000068478018 387104596 /nfs/dbraw/zinc/10/45/96/387104596.db2.gz HLBVCEUPQRRXJN-JTQLQIEISA-N 1 2 226.320 0.788 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1C[C@H](C)OC(C)(C)C1 ZINC000068478018 387104603 /nfs/dbraw/zinc/10/46/03/387104603.db2.gz HLBVCEUPQRRXJN-JTQLQIEISA-N 1 2 226.320 0.788 20 30 BCEDLO CC1(C(N)=O)C[NH+](C[C@H](C#N)CCC#N)C1 ZINC000571878110 387188960 /nfs/dbraw/zinc/18/89/60/387188960.db2.gz NVABRMLFDPFYNX-VIFPVBQESA-N 1 2 220.276 0.237 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)[C@H]1CCCS1 ZINC000514676483 387293907 /nfs/dbraw/zinc/29/39/07/387293907.db2.gz WDABSOBXAQJLMI-MWLCHTKSSA-N 1 2 241.360 0.842 20 30 BCEDLO C[C@H](C#N)NC(=O)Cc1cn2ccccc2[nH+]1 ZINC000336507526 387332134 /nfs/dbraw/zinc/33/21/34/387332134.db2.gz MTXDIRZDIKIRNE-SECBINFHSA-N 1 2 228.255 0.905 20 30 BCEDLO COC(=O)N1CC[NH+](CCOCCC#N)CC1 ZINC000395718458 387345601 /nfs/dbraw/zinc/34/56/01/387345601.db2.gz TZBRYRZYVZAMEK-UHFFFAOYSA-N 1 2 241.291 0.301 20 30 BCEDLO C=C(C)CC[N@@H+]1CCN2C(=O)N=NC2C1 ZINC000336528553 387353610 /nfs/dbraw/zinc/35/36/10/387353610.db2.gz PXBUIIIASGJZRH-UHFFFAOYSA-N 1 2 208.265 0.766 20 30 BCEDLO C=C(C)CC[N@H+]1CCN2C(=O)N=NC2C1 ZINC000336528553 387353615 /nfs/dbraw/zinc/35/36/15/387353615.db2.gz PXBUIIIASGJZRH-UHFFFAOYSA-N 1 2 208.265 0.766 20 30 BCEDLO C=C(C)CC[N@@H+]1CCn2c(n[nH]c2=O)C1 ZINC000336528553 387353618 /nfs/dbraw/zinc/35/36/18/387353618.db2.gz PXBUIIIASGJZRH-UHFFFAOYSA-N 1 2 208.265 0.766 20 30 BCEDLO C=C(C)CC[N@H+]1CCn2c(n[nH]c2=O)C1 ZINC000336528553 387353621 /nfs/dbraw/zinc/35/36/21/387353621.db2.gz PXBUIIIASGJZRH-UHFFFAOYSA-N 1 2 208.265 0.766 20 30 BCEDLO CC#CCNC(=O)NCc1ccc(N(C)C)[nH+]c1 ZINC000270605408 387435421 /nfs/dbraw/zinc/43/54/21/387435421.db2.gz WSQHGPCUQZBRGA-UHFFFAOYSA-N 1 2 246.314 0.970 20 30 BCEDLO C=CCOCC[NH2+][C@H](C(=O)OC)C1CC1 ZINC000272999305 387454047 /nfs/dbraw/zinc/45/40/47/387454047.db2.gz UKLMPWNSAZGETA-JTQLQIEISA-N 1 2 213.277 0.730 20 30 BCEDLO C#CC[N@@H+](CC)[C@H](C)C(=O)Nc1ncccn1 ZINC000266939666 387404760 /nfs/dbraw/zinc/40/47/60/387404760.db2.gz QVNDTMXDLZSGKI-SNVBAGLBSA-N 1 2 232.287 0.759 20 30 BCEDLO C#CC[N@H+](CC)[C@H](C)C(=O)Nc1ncccn1 ZINC000266939666 387404763 /nfs/dbraw/zinc/40/47/63/387404763.db2.gz QVNDTMXDLZSGKI-SNVBAGLBSA-N 1 2 232.287 0.759 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)N(C)CC)CC1 ZINC000287798119 387511374 /nfs/dbraw/zinc/51/13/74/387511374.db2.gz LMFMVNFEIISBTE-UHFFFAOYSA-N 1 2 209.293 0.309 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)NCc1ccc(C#N)cc1 ZINC000277061356 387528069 /nfs/dbraw/zinc/52/80/69/387528069.db2.gz WBBXGTVFJRMYAA-UHFFFAOYSA-N 1 2 241.294 0.739 20 30 BCEDLO C#CC[N@H+](C)CC(=O)NCc1ccc(C#N)cc1 ZINC000277061356 387528073 /nfs/dbraw/zinc/52/80/73/387528073.db2.gz WBBXGTVFJRMYAA-UHFFFAOYSA-N 1 2 241.294 0.739 20 30 BCEDLO C[C@H](Cn1cc[nH+]c1)NC(=O)c1ccc(C#N)[nH]1 ZINC000269731935 387475344 /nfs/dbraw/zinc/47/53/44/387475344.db2.gz VWXKOBKZAAMJBR-SECBINFHSA-N 1 2 243.270 0.901 20 30 BCEDLO Cc1cc(N2CC(CC(N)=O)C2)c(C#N)c[nH+]1 ZINC000399660836 387562619 /nfs/dbraw/zinc/56/26/19/387562619.db2.gz PJKKDEGKUOHINP-UHFFFAOYSA-N 1 2 230.271 0.573 20 30 BCEDLO Cn1cc[nH+]c1CNC(=O)NCC1(CC#N)CC1 ZINC000430554444 387627478 /nfs/dbraw/zinc/62/74/78/387627478.db2.gz NFFRAXZZLTUIAG-UHFFFAOYSA-N 1 2 247.302 0.913 20 30 BCEDLO C=C[C@@H](C)NC(=O)[C@@H](C)[NH+]1CCOCC1 ZINC000362593393 387637756 /nfs/dbraw/zinc/63/77/56/387637756.db2.gz WAKUXFNUAIGFPU-NXEZZACHSA-N 1 2 212.293 0.398 20 30 BCEDLO CC[C@@H](C#N)NC(=O)[C@@H]1CCc2[nH+]ccn2C1 ZINC000376938230 387680672 /nfs/dbraw/zinc/68/06/72/387680672.db2.gz XEFQKGKYSZEYAT-ZJUUUORDSA-N 1 2 232.287 0.864 20 30 BCEDLO CNC(=O)CCN(C)c1cc(C)[nH+]cc1C#N ZINC000399490324 387743665 /nfs/dbraw/zinc/74/36/65/387743665.db2.gz FMJJWOUTBQEPIB-UHFFFAOYSA-N 1 2 232.287 0.834 20 30 BCEDLO C=C(CC)C[N@@H+]1CCO[C@@H](C(=O)OC)C1 ZINC000157202994 387768834 /nfs/dbraw/zinc/76/88/34/387768834.db2.gz JUQMPIISLCLNQR-SNVBAGLBSA-N 1 2 213.277 0.826 20 30 BCEDLO C=C(CC)C[N@H+]1CCO[C@@H](C(=O)OC)C1 ZINC000157202994 387768839 /nfs/dbraw/zinc/76/88/39/387768839.db2.gz JUQMPIISLCLNQR-SNVBAGLBSA-N 1 2 213.277 0.826 20 30 BCEDLO C=CCn1cc(C[NH2+]Cc2cc(C)nn2C)nn1 ZINC000424169288 387861703 /nfs/dbraw/zinc/86/17/03/387861703.db2.gz HWDWRYZVYKLQAH-UHFFFAOYSA-N 1 2 246.318 0.796 20 30 BCEDLO C=CCn1cc(C[NH2+]Cc2c(C)cnn2C)nn1 ZINC000424171252 387863371 /nfs/dbraw/zinc/86/33/71/387863371.db2.gz LQIOCBGCIVHIDT-UHFFFAOYSA-N 1 2 246.318 0.796 20 30 BCEDLO C#CC[NH+]1CCN(C2=NC[C@@H](C)S2)CC1 ZINC000175804822 387908695 /nfs/dbraw/zinc/90/86/95/387908695.db2.gz KNEFJWSSPHFNCG-SNVBAGLBSA-N 1 2 223.345 0.729 20 30 BCEDLO C#CCN1CCN(C2=[NH+]C[C@@H](C)S2)CC1 ZINC000175804822 387908699 /nfs/dbraw/zinc/90/86/99/387908699.db2.gz KNEFJWSSPHFNCG-SNVBAGLBSA-N 1 2 223.345 0.729 20 30 BCEDLO N#C[C@H]1CC[C@@H](NC(=O)[C@@H]2CC(F)(F)C[NH2+]2)C1 ZINC000424214374 387933013 /nfs/dbraw/zinc/93/30/13/387933013.db2.gz CDNIXAUZUXSEII-YIZRAAEISA-N 1 2 243.257 0.792 20 30 BCEDLO C[C@@]1(C#N)CCCN(CC[NH+]2CCOCC2)C1 ZINC000612166619 387948094 /nfs/dbraw/zinc/94/80/94/387948094.db2.gz DENSESQALNJKGJ-ZDUSSCGKSA-N 1 2 237.347 0.944 20 30 BCEDLO C[C@H](C#N)C(=O)N(C)[C@@H](C)C[NH+]1CCOCC1 ZINC000447657731 388086244 /nfs/dbraw/zinc/08/62/44/388086244.db2.gz VPNJGBMAQQRIDT-MNOVXSKESA-N 1 2 239.319 0.325 20 30 BCEDLO C#CC[NH+]1CCN(CN2C[C@H](CC)CC2=O)CC1 ZINC000119170606 388106830 /nfs/dbraw/zinc/10/68/30/388106830.db2.gz YOPJKDPMVCOGMW-CYBMUJFWSA-N 1 2 249.358 0.453 20 30 BCEDLO C=CCC[N@@H+]1CCO[C@@]2(CCS(=O)(=O)C2)C1 ZINC000646033218 388129189 /nfs/dbraw/zinc/12/91/89/388129189.db2.gz BSZPWKAEUNCLRJ-NSHDSACASA-N 1 2 245.344 0.452 20 30 BCEDLO C=CCC[N@H+]1CCO[C@@]2(CCS(=O)(=O)C2)C1 ZINC000646033218 388129191 /nfs/dbraw/zinc/12/91/91/388129191.db2.gz BSZPWKAEUNCLRJ-NSHDSACASA-N 1 2 245.344 0.452 20 30 BCEDLO CC1(C(N)=O)C[NH+](Cc2ccncc2C#N)C1 ZINC000592136237 388152948 /nfs/dbraw/zinc/15/29/48/388152948.db2.gz NACGCLNNALJEGU-UHFFFAOYSA-N 1 2 230.271 0.260 20 30 BCEDLO C#CC[N@@H+](CC#CC)Cc1cnn(C)c1 ZINC000490865370 388257383 /nfs/dbraw/zinc/25/73/83/388257383.db2.gz BPDYLUHXBAOWIG-UHFFFAOYSA-N 1 2 201.273 0.879 20 30 BCEDLO C#CC[N@H+](CC#CC)Cc1cnn(C)c1 ZINC000490865370 388257385 /nfs/dbraw/zinc/25/73/85/388257385.db2.gz BPDYLUHXBAOWIG-UHFFFAOYSA-N 1 2 201.273 0.879 20 30 BCEDLO C#CCN(CC)C(=O)[C@@H]1COCC[N@@H+]1CC ZINC000490917154 388259875 /nfs/dbraw/zinc/25/98/75/388259875.db2.gz WAWHALJASXZDTM-NSHDSACASA-N 1 2 224.304 0.189 20 30 BCEDLO C#CCN(CC)C(=O)[C@@H]1COCC[N@H+]1CC ZINC000490917154 388259876 /nfs/dbraw/zinc/25/98/76/388259876.db2.gz WAWHALJASXZDTM-NSHDSACASA-N 1 2 224.304 0.189 20 30 BCEDLO C#CC[NH+]1CCN(Cn2cc(Cl)cn2)CC1 ZINC000490590821 388241631 /nfs/dbraw/zinc/24/16/31/388241631.db2.gz VQMLAVBRWFBNAX-UHFFFAOYSA-N 1 2 238.722 0.745 20 30 BCEDLO C#CC[N@@H+](CC#CC)[C@H]1CCN(CC=C)C1=O ZINC000490670307 388247038 /nfs/dbraw/zinc/24/70/38/388247038.db2.gz LQLUOMHWNHZLOS-ZDUSSCGKSA-N 1 2 230.311 0.732 20 30 BCEDLO C#CC[N@H+](CC#CC)[C@H]1CCN(CC=C)C1=O ZINC000490670307 388247040 /nfs/dbraw/zinc/24/70/40/388247040.db2.gz LQLUOMHWNHZLOS-ZDUSSCGKSA-N 1 2 230.311 0.732 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CCO[C@H]1CCCCO1 ZINC000491338946 388286174 /nfs/dbraw/zinc/28/61/74/388286174.db2.gz MRQZEOXPCIKUOS-OLZOCXBDSA-N 1 2 239.315 0.864 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CCO[C@H]1CCCCO1 ZINC000491338946 388286175 /nfs/dbraw/zinc/28/61/75/388286175.db2.gz MRQZEOXPCIKUOS-OLZOCXBDSA-N 1 2 239.315 0.864 20 30 BCEDLO C#C[C@@H](CC)NC(=O)/C=C\c1[nH]cc[nH+]1 ZINC000491380876 388290473 /nfs/dbraw/zinc/29/04/73/388290473.db2.gz BHUDUHCFQVKQIX-UDIARPCQSA-N 1 2 203.245 0.951 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)CCn1cc[nH+]c1 ZINC000491429962 388294378 /nfs/dbraw/zinc/29/43/78/388294378.db2.gz WQFQDKNXZYWQOT-JTQLQIEISA-N 1 2 205.261 0.753 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CCCOCC=C ZINC000491494398 388298713 /nfs/dbraw/zinc/29/87/13/388298713.db2.gz CDUFXXXCNRTCDP-GFCCVEGCSA-N 1 2 209.289 0.913 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CCCOCC=C ZINC000491494398 388298714 /nfs/dbraw/zinc/29/87/14/388298714.db2.gz CDUFXXXCNRTCDP-GFCCVEGCSA-N 1 2 209.289 0.913 20 30 BCEDLO C#CCN(CC#CC)C(=O)NCc1c[nH+]cn1C ZINC000491524793 388301336 /nfs/dbraw/zinc/30/13/36/388301336.db2.gz NTFGFODRXZVSTK-UHFFFAOYSA-N 1 2 244.298 0.588 20 30 BCEDLO C#C[C@@H](CC)NC(=O)[C@@H]1CCn2c[nH+]cc2C1 ZINC000491524077 388301443 /nfs/dbraw/zinc/30/14/43/388301443.db2.gz IUJCPQIQEZRJQQ-MNOVXSKESA-N 1 2 231.299 0.974 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CCC(C)(C)C(=O)OC ZINC000491536697 388301854 /nfs/dbraw/zinc/30/18/54/388301854.db2.gz LWYNLTOZCQVVBU-LLVKDONJSA-N 1 2 239.315 0.910 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CCC(C)(C)C(=O)OC ZINC000491536697 388301855 /nfs/dbraw/zinc/30/18/55/388301855.db2.gz LWYNLTOZCQVVBU-LLVKDONJSA-N 1 2 239.315 0.910 20 30 BCEDLO C#CC[N@@H+](C[C@H](C)CS(C)(=O)=O)C1CC1 ZINC000491554382 388303262 /nfs/dbraw/zinc/30/32/62/388303262.db2.gz IRIGAYFRGFLPPF-JTQLQIEISA-N 1 2 229.345 0.765 20 30 BCEDLO C#CC[N@H+](C[C@H](C)CS(C)(=O)=O)C1CC1 ZINC000491554382 388303263 /nfs/dbraw/zinc/30/32/63/388303263.db2.gz IRIGAYFRGFLPPF-JTQLQIEISA-N 1 2 229.345 0.765 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)Cc1c([N+](=O)[O-])ncn1C ZINC000491569871 388304465 /nfs/dbraw/zinc/30/44/65/388304465.db2.gz YLGUFZIQPFAMAK-MRVPVSSYSA-N 1 2 222.248 0.782 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)Cc1c([N+](=O)[O-])ncn1C ZINC000491569871 388304466 /nfs/dbraw/zinc/30/44/66/388304466.db2.gz YLGUFZIQPFAMAK-MRVPVSSYSA-N 1 2 222.248 0.782 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)NCCCn1cc[nH+]c1 ZINC000491615370 388304711 /nfs/dbraw/zinc/30/47/11/388304711.db2.gz CLZHGNXLGSUGSK-NSHDSACASA-N 1 2 234.303 0.936 20 30 BCEDLO C#CC[N@@H+](CCC)[C@@H](COC)C(=O)OCC ZINC000491635003 388307084 /nfs/dbraw/zinc/30/70/84/388307084.db2.gz SIKJJAOUKYQJEG-NSHDSACASA-N 1 2 227.304 0.910 20 30 BCEDLO C#CC[N@H+](CCC)[C@@H](COC)C(=O)OCC ZINC000491635003 388307085 /nfs/dbraw/zinc/30/70/85/388307085.db2.gz SIKJJAOUKYQJEG-NSHDSACASA-N 1 2 227.304 0.910 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1C[C@@H]1CC2(CC2)C(=O)O1 ZINC000491663245 388309163 /nfs/dbraw/zinc/30/91/63/388309163.db2.gz PCLMKUFRPZMQAV-MNOVXSKESA-N 1 2 235.283 0.416 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1C[C@@H]1CC2(CC2)C(=O)O1 ZINC000491663245 388309164 /nfs/dbraw/zinc/30/91/64/388309164.db2.gz PCLMKUFRPZMQAV-MNOVXSKESA-N 1 2 235.283 0.416 20 30 BCEDLO C#CCn1ccc(C[N@H+](CC)Cn2cnnc2)n1 ZINC000491663354 388309339 /nfs/dbraw/zinc/30/93/39/388309339.db2.gz DJSFRWGSFHAPNF-UHFFFAOYSA-N 1 2 244.302 0.587 20 30 BCEDLO C#CCn1ccc(C[N@@H+](CC)Cn2cnnc2)n1 ZINC000491663354 388309340 /nfs/dbraw/zinc/30/93/40/388309340.db2.gz DJSFRWGSFHAPNF-UHFFFAOYSA-N 1 2 244.302 0.587 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)NCc1c[nH+]cn1C ZINC000491665647 388309510 /nfs/dbraw/zinc/30/95/10/388309510.db2.gz PIKAHRIKWJEOPK-VIFPVBQESA-N 1 2 220.276 0.583 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)CN1C[C@@H](OC)CC1=O ZINC000491672375 388309728 /nfs/dbraw/zinc/30/97/28/388309728.db2.gz YMFZFWSAJSLOBR-UWVGGRQHSA-N 1 2 210.277 0.145 20 30 BCEDLO C#C[C@H](C)[N@H+](C)CN1C[C@@H](OC)CC1=O ZINC000491672375 388309729 /nfs/dbraw/zinc/30/97/29/388309729.db2.gz YMFZFWSAJSLOBR-UWVGGRQHSA-N 1 2 210.277 0.145 20 30 BCEDLO C#C[C@H](C)[N@H+](C)CC(=O)Nc1nncs1 ZINC000491672901 388309969 /nfs/dbraw/zinc/30/99/69/388309969.db2.gz ZDYBOXPKPLMRJB-ZETCQYMHSA-N 1 2 224.289 0.430 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)CC(=O)Nc1nncs1 ZINC000491672901 388309970 /nfs/dbraw/zinc/30/99/70/388309970.db2.gz ZDYBOXPKPLMRJB-ZETCQYMHSA-N 1 2 224.289 0.430 20 30 BCEDLO C#CCN(CC#C)C(=O)CCc1c[nH+]c[nH]1 ZINC000491728595 388315212 /nfs/dbraw/zinc/31/52/12/388315212.db2.gz HOPCWRFOZLSXPS-UHFFFAOYSA-N 1 2 215.256 0.437 20 30 BCEDLO C#CCN(CC#C)C(=O)CCc1c[nH]c[nH+]1 ZINC000491728595 388315213 /nfs/dbraw/zinc/31/52/13/388315213.db2.gz HOPCWRFOZLSXPS-UHFFFAOYSA-N 1 2 215.256 0.437 20 30 BCEDLO C#C[C@H](CC)NC(=O)N[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000491732241 388315826 /nfs/dbraw/zinc/31/58/26/388315826.db2.gz JDSXCCNFJAXLGD-ZJUUUORDSA-N 1 2 246.314 0.978 20 30 BCEDLO C#C[C@H](CC)NC(=O)N[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000491732241 388315827 /nfs/dbraw/zinc/31/58/27/388315827.db2.gz JDSXCCNFJAXLGD-ZJUUUORDSA-N 1 2 246.314 0.978 20 30 BCEDLO C#C[C@@H](CC)NC(=O)N[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000491732240 388315994 /nfs/dbraw/zinc/31/59/94/388315994.db2.gz JDSXCCNFJAXLGD-VHSXEESVSA-N 1 2 246.314 0.978 20 30 BCEDLO C#C[C@@H](CC)NC(=O)N[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000491732240 388315995 /nfs/dbraw/zinc/31/59/95/388315995.db2.gz JDSXCCNFJAXLGD-VHSXEESVSA-N 1 2 246.314 0.978 20 30 BCEDLO C#CC[N@@H+](CC#CC)C[C@@H]1CN(C)C(=O)O1 ZINC000491735066 388316082 /nfs/dbraw/zinc/31/60/82/388316082.db2.gz UAYCQCAFMROUAQ-NSHDSACASA-N 1 2 220.272 0.396 20 30 BCEDLO C#CC[N@H+](CC#CC)C[C@@H]1CN(C)C(=O)O1 ZINC000491735066 388316083 /nfs/dbraw/zinc/31/60/83/388316083.db2.gz UAYCQCAFMROUAQ-NSHDSACASA-N 1 2 220.272 0.396 20 30 BCEDLO C#CCNC(=O)CC[NH2+]CC(C)(F)F ZINC000491736304 388316357 /nfs/dbraw/zinc/31/63/57/388316357.db2.gz NDEQYKOKLRUKCW-UHFFFAOYSA-N 1 2 204.220 0.371 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CCCN1CCCC1=O ZINC000491771075 388319032 /nfs/dbraw/zinc/31/90/32/388319032.db2.gz PVPYXNJCOLDIFM-GFCCVEGCSA-N 1 2 236.315 0.333 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CCCN1CCCC1=O ZINC000491771075 388319033 /nfs/dbraw/zinc/31/90/33/388319033.db2.gz PVPYXNJCOLDIFM-GFCCVEGCSA-N 1 2 236.315 0.333 20 30 BCEDLO C#CC[NH+]1CCN(c2nnc(C(C)C)n2C)CC1 ZINC000491771449 388319417 /nfs/dbraw/zinc/31/94/17/388319417.db2.gz ORYZLPASEGTDFW-UHFFFAOYSA-N 1 2 247.346 0.694 20 30 BCEDLO C#CC[N@@H+](C)[C@@H](C(N)=O)c1ccc(C#N)cc1 ZINC000491777297 388319997 /nfs/dbraw/zinc/31/99/97/388319997.db2.gz WXEIGYWGRNEQQN-GFCCVEGCSA-N 1 2 227.267 0.650 20 30 BCEDLO C#CC[N@H+](C)[C@@H](C(N)=O)c1ccc(C#N)cc1 ZINC000491777297 388319998 /nfs/dbraw/zinc/31/99/98/388319998.db2.gz WXEIGYWGRNEQQN-GFCCVEGCSA-N 1 2 227.267 0.650 20 30 BCEDLO C#C[C@H](C)[N@H+](C)CN1C(=O)CC(C)(C)C1=O ZINC000491809462 388322285 /nfs/dbraw/zinc/32/22/85/388322285.db2.gz GOMVSRMVLBPJGA-VIFPVBQESA-N 1 2 222.288 0.683 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)CN1C(=O)CC(C)(C)C1=O ZINC000491809462 388322286 /nfs/dbraw/zinc/32/22/86/388322286.db2.gz GOMVSRMVLBPJGA-VIFPVBQESA-N 1 2 222.288 0.683 20 30 BCEDLO C#CCNC(=O)CC[N@@H+]1Cc2cccnc2C1 ZINC000491817796 388323600 /nfs/dbraw/zinc/32/36/00/388323600.db2.gz VVNYMXSTHBWOJF-UHFFFAOYSA-N 1 2 229.283 0.537 20 30 BCEDLO C#CCNC(=O)CC[N@H+]1Cc2cccnc2C1 ZINC000491817796 388323601 /nfs/dbraw/zinc/32/36/01/388323601.db2.gz VVNYMXSTHBWOJF-UHFFFAOYSA-N 1 2 229.283 0.537 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)Cc1nccnc1OC ZINC000491253622 388280470 /nfs/dbraw/zinc/28/04/70/388280470.db2.gz OPUHPTPCSZWLHN-VIFPVBQESA-N 1 2 205.261 0.939 20 30 BCEDLO C#C[C@H](C)[N@H+](C)Cc1nccnc1OC ZINC000491253622 388280472 /nfs/dbraw/zinc/28/04/72/388280472.db2.gz OPUHPTPCSZWLHN-VIFPVBQESA-N 1 2 205.261 0.939 20 30 BCEDLO C[C@H]1COCC[N@@H+]1CCNc1c(C#N)cnn1C ZINC000596113291 388404139 /nfs/dbraw/zinc/40/41/39/388404139.db2.gz TXZWWEAKDMLKSN-JTQLQIEISA-N 1 2 249.318 0.424 20 30 BCEDLO C[C@H]1COCC[N@H+]1CCNc1c(C#N)cnn1C ZINC000596113291 388404141 /nfs/dbraw/zinc/40/41/41/388404141.db2.gz TXZWWEAKDMLKSN-JTQLQIEISA-N 1 2 249.318 0.424 20 30 BCEDLO C[C@@H]1C[N@H+](CCNc2cnc(C#N)cn2)CCO1 ZINC000548444599 388360363 /nfs/dbraw/zinc/36/03/63/388360363.db2.gz CRHLKIFGLBQHTR-SNVBAGLBSA-N 1 2 247.302 0.481 20 30 BCEDLO C[C@@H]1C[N@@H+](CCNc2cnc(C#N)cn2)CCO1 ZINC000548444599 388360365 /nfs/dbraw/zinc/36/03/65/388360365.db2.gz CRHLKIFGLBQHTR-SNVBAGLBSA-N 1 2 247.302 0.481 20 30 BCEDLO C=CC[C@@H](CO)NC(=O)[C@H]1CCc2c[nH+]cn2C1 ZINC000564335470 388498428 /nfs/dbraw/zinc/49/84/28/388498428.db2.gz NAWAYHGQZLYFML-QWRGUYRKSA-N 1 2 249.314 0.499 20 30 BCEDLO C=C(C)C[N@@H+]1CCO[C@H](CNC(=O)NC)C1 ZINC000528625497 388553641 /nfs/dbraw/zinc/55/36/41/388553641.db2.gz NBTQFQITYOGUDZ-SNVBAGLBSA-N 1 2 227.308 0.192 20 30 BCEDLO C=C(C)C[N@H+]1CCO[C@H](CNC(=O)NC)C1 ZINC000528625497 388553644 /nfs/dbraw/zinc/55/36/44/388553644.db2.gz NBTQFQITYOGUDZ-SNVBAGLBSA-N 1 2 227.308 0.192 20 30 BCEDLO N#CC1(c2ccccn2)CC[NH+](CC(N)=O)CC1 ZINC000548799133 388562982 /nfs/dbraw/zinc/56/29/82/388562982.db2.gz DZWQKLJYVJOUPY-UHFFFAOYSA-N 1 2 244.298 0.424 20 30 BCEDLO CS(=O)(=O)NCC[N@H+](CCC#N)CC1CC1 ZINC000081063183 388567170 /nfs/dbraw/zinc/56/71/70/388567170.db2.gz KMNCXHPEIUILNY-UHFFFAOYSA-N 1 2 245.348 0.161 20 30 BCEDLO CS(=O)(=O)NCC[N@@H+](CCC#N)CC1CC1 ZINC000081063183 388567174 /nfs/dbraw/zinc/56/71/74/388567174.db2.gz KMNCXHPEIUILNY-UHFFFAOYSA-N 1 2 245.348 0.161 20 30 BCEDLO C=CC[N@@H+](C[C@@H](C)OC)[C@H]1CCS(=O)(=O)C1 ZINC000248432867 388679711 /nfs/dbraw/zinc/67/97/11/388679711.db2.gz QMJTXWVDARANOI-MNOVXSKESA-N 1 2 247.360 0.696 20 30 BCEDLO C=CC[N@H+](C[C@@H](C)OC)[C@H]1CCS(=O)(=O)C1 ZINC000248432867 388679712 /nfs/dbraw/zinc/67/97/12/388679712.db2.gz QMJTXWVDARANOI-MNOVXSKESA-N 1 2 247.360 0.696 20 30 BCEDLO C[NH2+]CCCC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000517932588 388661449 /nfs/dbraw/zinc/66/14/49/388661449.db2.gz RIFZZTCRDPBBAT-UHFFFAOYSA-N 1 2 232.247 0.091 20 30 BCEDLO Cc1cc(NCC2COC2)c(C#N)c[nH+]1 ZINC000528227685 388705128 /nfs/dbraw/zinc/70/51/28/388705128.db2.gz ZTFCBFNPHYKTLF-UHFFFAOYSA-N 1 2 203.245 0.742 20 30 BCEDLO CC[N@H+](CCC#N)[C@@H]1CCCN(C)C1=O ZINC000538709136 388708270 /nfs/dbraw/zinc/70/82/70/388708270.db2.gz OJRQXGZTHOAIIH-SNVBAGLBSA-N 1 2 209.293 0.843 20 30 BCEDLO CC[N@@H+](CCC#N)[C@@H]1CCCN(C)C1=O ZINC000538709136 388708273 /nfs/dbraw/zinc/70/82/73/388708273.db2.gz OJRQXGZTHOAIIH-SNVBAGLBSA-N 1 2 209.293 0.843 20 30 BCEDLO COc1ccccc1C[N@H+](C)CC(=O)NCC#N ZINC000066472358 388719324 /nfs/dbraw/zinc/71/93/24/388719324.db2.gz UYEGFCBEBVFROR-UHFFFAOYSA-N 1 2 247.298 0.767 20 30 BCEDLO COc1ccccc1C[N@@H+](C)CC(=O)NCC#N ZINC000066472358 388719327 /nfs/dbraw/zinc/71/93/27/388719327.db2.gz UYEGFCBEBVFROR-UHFFFAOYSA-N 1 2 247.298 0.767 20 30 BCEDLO C=CCNC(=O)c1ccc(-n2cc[nH+]c2)nn1 ZINC000522233231 388728522 /nfs/dbraw/zinc/72/85/22/388728522.db2.gz NUFMJQFEFNMKAJ-UHFFFAOYSA-N 1 2 229.243 0.578 20 30 BCEDLO C[C@H](c1cccnc1)[N@H+](C)CC(=O)NCC#N ZINC000127813240 388732289 /nfs/dbraw/zinc/73/22/89/388732289.db2.gz WTROTAPRMPQCFP-SNVBAGLBSA-N 1 2 232.287 0.714 20 30 BCEDLO C[C@H](c1cccnc1)[N@@H+](C)CC(=O)NCC#N ZINC000127813240 388732292 /nfs/dbraw/zinc/73/22/92/388732292.db2.gz WTROTAPRMPQCFP-SNVBAGLBSA-N 1 2 232.287 0.714 20 30 BCEDLO C[N@H+](CCN1CCCC1=O)CC1(C#N)CC1 ZINC000539453927 388759870 /nfs/dbraw/zinc/75/98/70/388759870.db2.gz RHVUEKSPXZYLLW-UHFFFAOYSA-N 1 2 221.304 0.844 20 30 BCEDLO C[N@@H+](CCN1CCCC1=O)CC1(C#N)CC1 ZINC000539453927 388759871 /nfs/dbraw/zinc/75/98/71/388759871.db2.gz RHVUEKSPXZYLLW-UHFFFAOYSA-N 1 2 221.304 0.844 20 30 BCEDLO CN(CC(C)(C)C#N)C(=O)Cc1c[nH+]cn1C ZINC000554555816 388820856 /nfs/dbraw/zinc/82/08/56/388820856.db2.gz YZGSMIGMCYAKRP-UHFFFAOYSA-N 1 2 234.303 0.971 20 30 BCEDLO C=CCS(=O)(=O)CC[NH2+]Cc1cscn1 ZINC000272786763 389035795 /nfs/dbraw/zinc/03/57/95/389035795.db2.gz BNCLZEIYFLSCTC-UHFFFAOYSA-N 1 2 246.357 0.834 20 30 BCEDLO C#C[C@H](C)NC(=O)C1([NH+]2CCOCC2)CCC1 ZINC000364387072 533288422 /nfs/dbraw/zinc/28/84/22/533288422.db2.gz QTLRJAPKGDMQMP-NSHDSACASA-N 1 2 236.315 0.379 20 30 BCEDLO C#C[C@H](C)NC(=O)N[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000368196522 533293302 /nfs/dbraw/zinc/29/33/02/533293302.db2.gz UGIKVKAAYYOSAS-DTWKUNHWSA-N 1 2 232.287 0.588 20 30 BCEDLO C#C[C@H](C)NC(=O)N[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000368196522 533293307 /nfs/dbraw/zinc/29/33/07/533293307.db2.gz UGIKVKAAYYOSAS-DTWKUNHWSA-N 1 2 232.287 0.588 20 30 BCEDLO C[C@H](C#N)CN(C)C(=O)CCn1cc[nH+]c1 ZINC000299696243 133465980 /nfs/dbraw/zinc/46/59/80/133465980.db2.gz YGWSDIMXZKCKSF-SNVBAGLBSA-N 1 2 220.276 0.891 20 30 BCEDLO C[C@H](CC#N)NC(=O)[C@@H]1CCc2c[nH+]cn2C1 ZINC000334187541 133579850 /nfs/dbraw/zinc/57/98/50/133579850.db2.gz GZTNIBDUAWEDFQ-NXEZZACHSA-N 1 2 232.287 0.864 20 30 BCEDLO Cn1cc(C(=O)N[C@@H]2CCn3cc[nH+]c3C2)cn1 ZINC000330296002 134000609 /nfs/dbraw/zinc/00/06/09/134000609.db2.gz FYORSXITLHGJPU-SNVBAGLBSA-N 1 2 245.286 0.936 20 30 BCEDLO C[C@@](C#N)(NC(=O)C[N@@H+]1CC[C@@H](F)C1)C1CC1 ZINC000331672250 134001014 /nfs/dbraw/zinc/00/10/14/134001014.db2.gz NZOWQUMSRGLDGM-PWSUYJOCSA-N 1 2 239.294 0.839 20 30 BCEDLO C[C@@](C#N)(NC(=O)C[N@H+]1CC[C@@H](F)C1)C1CC1 ZINC000331672250 134001015 /nfs/dbraw/zinc/00/10/15/134001015.db2.gz NZOWQUMSRGLDGM-PWSUYJOCSA-N 1 2 239.294 0.839 20 30 BCEDLO CC1CCC(O)(C[NH+]2CC(O)(CC#N)C2)CC1 ZINC000332043803 134003853 /nfs/dbraw/zinc/00/38/53/134003853.db2.gz YPEKATHBLNKWSJ-UHFFFAOYSA-N 1 2 238.331 0.888 20 30 BCEDLO C=C(C)C[N@H+]1CCN(S(=O)(=O)CC)C[C@H]1C ZINC000336632669 134152236 /nfs/dbraw/zinc/15/22/36/134152236.db2.gz GSGQYDINKWYQTL-LLVKDONJSA-N 1 2 246.376 0.918 20 30 BCEDLO C=C(C)C[N@@H+]1CCN(S(=O)(=O)CC)C[C@H]1C ZINC000336632669 134152237 /nfs/dbraw/zinc/15/22/37/134152237.db2.gz GSGQYDINKWYQTL-LLVKDONJSA-N 1 2 246.376 0.918 20 30 BCEDLO C=C(C)C[N@H+](CC(N)=O)Cc1ccc(CO)o1 ZINC000352807128 134153022 /nfs/dbraw/zinc/15/30/22/134153022.db2.gz WFBVHSYXJBZYLK-UHFFFAOYSA-N 1 2 238.287 0.635 20 30 BCEDLO C=C(C)C[N@@H+](CC(N)=O)Cc1ccc(CO)o1 ZINC000352807128 134153023 /nfs/dbraw/zinc/15/30/23/134153023.db2.gz WFBVHSYXJBZYLK-UHFFFAOYSA-N 1 2 238.287 0.635 20 30 BCEDLO Cn1cc[nH+]c1CNC(=O)c1cc(C#N)ccn1 ZINC000353079180 134160554 /nfs/dbraw/zinc/16/05/54/134160554.db2.gz SYFIWAJBHUIPLG-UHFFFAOYSA-N 1 2 241.254 0.617 20 30 BCEDLO C=CCOCC(=O)N[C@@H](C)C[NH+]1CCOCC1 ZINC000354646718 134169301 /nfs/dbraw/zinc/16/93/01/134169301.db2.gz AOMLQIUSKVMUPW-NSHDSACASA-N 1 2 242.319 0.026 20 30 BCEDLO Cn1c[nH+]cc1CNC(=O)NCC1(CC#N)CC1 ZINC000358148430 134186966 /nfs/dbraw/zinc/18/69/66/134186966.db2.gz YLJHOVPRMSTSKW-UHFFFAOYSA-N 1 2 247.302 0.913 20 30 BCEDLO CC#CCCNC(=O)NCC[NH+]1CCOCC1 ZINC000358541887 134190364 /nfs/dbraw/zinc/19/03/64/134190364.db2.gz BSOZUZNXOSGQHC-UHFFFAOYSA-N 1 2 239.319 0.031 20 30 BCEDLO C=CCNC(=O)[C@H]1CCc2[nH+]ccn2C1 ZINC000360312947 134199977 /nfs/dbraw/zinc/19/99/77/134199977.db2.gz AFQFWRYJABGENB-VIFPVBQESA-N 1 2 205.261 0.748 20 30 BCEDLO C[C@H](C#N)NC(=O)C1([NH+]2CCOCC2)CCC1 ZINC000360611729 134201533 /nfs/dbraw/zinc/20/15/33/134201533.db2.gz HIUBIAXEDJGREP-SNVBAGLBSA-N 1 2 237.303 0.270 20 30 BCEDLO C#CC[C@@H](C)NC(=O)N1CCn2c[nH+]cc2C1 ZINC000367758528 134216219 /nfs/dbraw/zinc/21/62/19/134216219.db2.gz QJIQNPDUKWLNCF-SNVBAGLBSA-N 1 2 232.287 0.820 20 30 BCEDLO C#CCCCNC(=O)N1CCn2c[nH+]cc2C1 ZINC000368629300 134219590 /nfs/dbraw/zinc/21/95/90/134219590.db2.gz YUANXMJPDFYXSC-UHFFFAOYSA-N 1 2 232.287 0.822 20 30 BCEDLO C=CC[N@H+]1CCC[C@@H]1c1nc(C(N)=O)no1 ZINC000368739900 134220198 /nfs/dbraw/zinc/22/01/98/134220198.db2.gz FGYAIQREGFVNNS-SSDOTTSWSA-N 1 2 222.248 0.491 20 30 BCEDLO C=CC[N@@H+]1CCC[C@@H]1c1nc(C(N)=O)no1 ZINC000368739900 134220199 /nfs/dbraw/zinc/22/01/99/134220199.db2.gz FGYAIQREGFVNNS-SSDOTTSWSA-N 1 2 222.248 0.491 20 30 BCEDLO C[C@@H](CC#N)NC(=O)[C@H]1CCc2[nH+]ccn2C1 ZINC000368872008 134220508 /nfs/dbraw/zinc/22/05/08/134220508.db2.gz FQOOTQMYZAWKRV-UWVGGRQHSA-N 1 2 232.287 0.864 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H](OC)C[C@H]1C(=O)OC ZINC000370232964 134224846 /nfs/dbraw/zinc/22/48/46/134224846.db2.gz ZTAOTWPEVZSMOA-MNOVXSKESA-N 1 2 225.288 0.662 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H](OC)C[C@H]1C(=O)OC ZINC000370232964 134224847 /nfs/dbraw/zinc/22/48/47/134224847.db2.gz ZTAOTWPEVZSMOA-MNOVXSKESA-N 1 2 225.288 0.662 20 30 BCEDLO C=CCOCCNC(=O)[C@@H]1CCn2cc[nH+]c2C1 ZINC000370358765 134225586 /nfs/dbraw/zinc/22/55/86/134225586.db2.gz JBNFJLPEEIPQJH-LLVKDONJSA-N 1 2 249.314 0.764 20 30 BCEDLO C#CCCNC(=O)C1([NH+]2CCOCC2)CCC1 ZINC000373316274 134234019 /nfs/dbraw/zinc/23/40/19/134234019.db2.gz DVMDERLAEDRAOU-UHFFFAOYSA-N 1 2 236.315 0.381 20 30 BCEDLO CC#CC[NH+]1CCN(c2cc(C)[nH]n2)CC1 ZINC000373438466 134234173 /nfs/dbraw/zinc/23/41/73/134234173.db2.gz GHTQHDXVEBEWMO-UHFFFAOYSA-N 1 2 218.304 0.863 20 30 BCEDLO C=CC[N@@H+]1CCN2C(=O)N(CC)C(=O)[C@H]2C1 ZINC000375863270 134241030 /nfs/dbraw/zinc/24/10/30/134241030.db2.gz XEGUPOJYRHDOTP-SECBINFHSA-N 1 2 223.276 0.141 20 30 BCEDLO C=CC[N@H+]1CCN2C(=O)N(CC)C(=O)[C@H]2C1 ZINC000375863270 134241031 /nfs/dbraw/zinc/24/10/31/134241031.db2.gz XEGUPOJYRHDOTP-SECBINFHSA-N 1 2 223.276 0.141 20 30 BCEDLO CO/N=C/C(=O)N1CC[C@H](c2[nH+]ccn2C)C1 ZINC000377626246 134244410 /nfs/dbraw/zinc/24/44/10/134244410.db2.gz MFYULWZHYASMKS-PBJWJZLWSA-N 1 2 236.275 0.368 20 30 BCEDLO CO/N=C/C(=O)N[C@H]1CCc2[nH+]c(C)cn2C1 ZINC000377694764 134244630 /nfs/dbraw/zinc/24/46/30/134244630.db2.gz HTWYZVGGTQFCFC-NRIUJFNNSA-N 1 2 236.275 0.255 20 30 BCEDLO CC(=O)N1C[C@@H]2CCC[C@@H]([NH2+]CC#N)[C@H]2C1 ZINC000309411041 134402435 /nfs/dbraw/zinc/40/24/35/134402435.db2.gz XYOIFYYJIZMXCA-SDDRHHMPSA-N 1 2 221.304 0.747 20 30 BCEDLO C=CCN1CC[C@@H]([N@H+]2CCO[C@@H](CC)C2)C1=O ZINC000337123385 135000697 /nfs/dbraw/zinc/00/06/97/135000697.db2.gz BYFGYJYJGKKDDU-NWDGAFQWSA-N 1 2 238.331 0.884 20 30 BCEDLO C=CCN1CC[C@@H]([N@@H+]2CCO[C@@H](CC)C2)C1=O ZINC000337123385 135000699 /nfs/dbraw/zinc/00/06/99/135000699.db2.gz BYFGYJYJGKKDDU-NWDGAFQWSA-N 1 2 238.331 0.884 20 30 BCEDLO C=CCN1CC[C@@H]([NH+]2CCN(CC)CC2)C1=O ZINC000337134595 135001737 /nfs/dbraw/zinc/00/17/37/135001737.db2.gz NFXDEXBIJZRZSU-GFCCVEGCSA-N 1 2 237.347 0.411 20 30 BCEDLO C=CCN1CC[C@H]([N@H+]2CCOC[C@H]2CC)C1=O ZINC000337167752 135002626 /nfs/dbraw/zinc/00/26/26/135002626.db2.gz CRTKLBLHQQEXBI-NEPJUHHUSA-N 1 2 238.331 0.884 20 30 BCEDLO C=CCN1CC[C@H]([N@@H+]2CCOC[C@H]2CC)C1=O ZINC000337167752 135002628 /nfs/dbraw/zinc/00/26/28/135002628.db2.gz CRTKLBLHQQEXBI-NEPJUHHUSA-N 1 2 238.331 0.884 20 30 BCEDLO CC#CC[N@@H+](C)[C@H](C)CS(=O)(=O)CC ZINC000119982429 135015490 /nfs/dbraw/zinc/01/54/90/135015490.db2.gz OPGPPPVNYHAQRE-SNVBAGLBSA-N 1 2 217.334 0.765 20 30 BCEDLO CC#CC[N@H+](C)[C@H](C)CS(=O)(=O)CC ZINC000119982429 135015492 /nfs/dbraw/zinc/01/54/92/135015492.db2.gz OPGPPPVNYHAQRE-SNVBAGLBSA-N 1 2 217.334 0.765 20 30 BCEDLO C[C@@H](C#N)C(=O)N1CC[NH2+][C@@H](c2cccnc2)C1 ZINC000337572778 135019996 /nfs/dbraw/zinc/01/99/96/135019996.db2.gz DOANVCREPOMYFQ-CMPLNLGQSA-N 1 2 244.298 0.714 20 30 BCEDLO C[C@H](C#N)C(=O)N1CC[NH2+][C@@H](c2ccncc2)C1 ZINC000337643609 135021034 /nfs/dbraw/zinc/02/10/34/135021034.db2.gz HWBPZHTXFRAJJE-ZYHUDNBSSA-N 1 2 244.298 0.714 20 30 BCEDLO C[C@@H](CS(C)(=O)=O)[N@H+](C)CCOCCC#N ZINC000338991813 135050049 /nfs/dbraw/zinc/05/00/49/135050049.db2.gz BQTOZYXMTXNKEO-JTQLQIEISA-N 1 2 248.348 0.282 20 30 BCEDLO C[C@@H](CS(C)(=O)=O)[N@@H+](C)CCOCCC#N ZINC000338991813 135050051 /nfs/dbraw/zinc/05/00/51/135050051.db2.gz BQTOZYXMTXNKEO-JTQLQIEISA-N 1 2 248.348 0.282 20 30 BCEDLO C[C@H](CS(C)(=O)=O)[N@H+](C)CCOCCC#N ZINC000338991814 135050479 /nfs/dbraw/zinc/05/04/79/135050479.db2.gz BQTOZYXMTXNKEO-SNVBAGLBSA-N 1 2 248.348 0.282 20 30 BCEDLO C[C@H](CS(C)(=O)=O)[N@@H+](C)CCOCCC#N ZINC000338991814 135050481 /nfs/dbraw/zinc/05/04/81/135050481.db2.gz BQTOZYXMTXNKEO-SNVBAGLBSA-N 1 2 248.348 0.282 20 30 BCEDLO C=CCOCC[N@@H+]1CC[S@](=O)[C@@H](C)C1 ZINC000339004235 135050840 /nfs/dbraw/zinc/05/08/40/135050840.db2.gz SDVGBOIFHMYPQD-HZMBPMFUSA-N 1 2 217.334 0.642 20 30 BCEDLO C=CCOCC[N@H+]1CC[S@](=O)[C@@H](C)C1 ZINC000339004235 135050844 /nfs/dbraw/zinc/05/08/44/135050844.db2.gz SDVGBOIFHMYPQD-HZMBPMFUSA-N 1 2 217.334 0.642 20 30 BCEDLO CCOC(=O)[C@H](C)[N@H+](C)CCOCCC#N ZINC000339036251 135053375 /nfs/dbraw/zinc/05/33/75/135053375.db2.gz UJRCHLLAFLZXKL-JTQLQIEISA-N 1 2 228.292 0.800 20 30 BCEDLO CCOC(=O)[C@H](C)[N@@H+](C)CCOCCC#N ZINC000339036251 135053376 /nfs/dbraw/zinc/05/33/76/135053376.db2.gz UJRCHLLAFLZXKL-JTQLQIEISA-N 1 2 228.292 0.800 20 30 BCEDLO C=C[C@](C)(O)CC(=O)NCc1[nH]c[nH+]c1C ZINC000339224410 135067104 /nfs/dbraw/zinc/06/71/04/135067104.db2.gz BLFPNIXBLRDUGI-NSHDSACASA-N 1 2 223.276 0.661 20 30 BCEDLO C[C@@H]1[C@H]([NH+]2CCOCC2)CCN1C(=O)CC#N ZINC000366562155 135093582 /nfs/dbraw/zinc/09/35/82/135093582.db2.gz VHNWPUUHRNQOFX-GHMZBOCLSA-N 1 2 237.303 0.222 20 30 BCEDLO N#CCOc1ccc(C[N@@H+]2CCNC(=O)C2)cc1 ZINC000264522230 135139085 /nfs/dbraw/zinc/13/90/85/135139085.db2.gz AOVACZSZQIGTKE-UHFFFAOYSA-N 1 2 245.282 0.521 20 30 BCEDLO N#CCOc1ccc(C[N@H+]2CCNC(=O)C2)cc1 ZINC000264522230 135139087 /nfs/dbraw/zinc/13/90/87/135139087.db2.gz AOVACZSZQIGTKE-UHFFFAOYSA-N 1 2 245.282 0.521 20 30 BCEDLO CC(C)(C)[C@H](C#N)NC(=O)Cn1cc[nH+]c1 ZINC000267977449 135157156 /nfs/dbraw/zinc/15/71/56/135157156.db2.gz HLZYXOOVQFHFIW-VIFPVBQESA-N 1 2 220.276 0.938 20 30 BCEDLO COc1cc[nH+]c(CN2CCOC[C@@H]2C#N)c1 ZINC000269633706 135166304 /nfs/dbraw/zinc/16/63/04/135166304.db2.gz MFBMPFVPSTYCOF-NSHDSACASA-N 1 2 233.271 0.815 20 30 BCEDLO C=CCC(F)(F)C(=O)N1CC[NH+](C)CC1 ZINC000292781527 135178271 /nfs/dbraw/zinc/17/82/71/135178271.db2.gz URCYGADXUKKLAK-UHFFFAOYSA-N 1 2 218.247 0.972 20 30 BCEDLO C[C@@H](C#N)CN(C)[C@H](C)C[NH+]1CCOCC1 ZINC000340947082 135231687 /nfs/dbraw/zinc/23/16/87/135231687.db2.gz IEEMQCZGGXPZNZ-NWDGAFQWSA-N 1 2 225.336 0.799 20 30 BCEDLO Cn1cc[nH+]c1CNC(=O)c1cnccc1C#N ZINC000342418805 135267282 /nfs/dbraw/zinc/26/72/82/135267282.db2.gz TZSIHTKZRYKHIW-UHFFFAOYSA-N 1 2 241.254 0.617 20 30 BCEDLO CC#CCNC(=O)[C@H]1CCCc2[nH+]c[nH]c21 ZINC000334329669 135354824 /nfs/dbraw/zinc/35/48/24/135354824.db2.gz NYLNLIJGBKMCNH-VIFPVBQESA-N 1 2 217.272 0.969 20 30 BCEDLO CC#CCNC(=O)[C@H]1CCCc2[nH]c[nH+]c21 ZINC000334329669 135354825 /nfs/dbraw/zinc/35/48/25/135354825.db2.gz NYLNLIJGBKMCNH-VIFPVBQESA-N 1 2 217.272 0.969 20 30 BCEDLO C=CCNC(=O)C[NH2+]Cc1ncc(Cl)n1C ZINC000281462897 135370313 /nfs/dbraw/zinc/37/03/13/135370313.db2.gz AZTUQGZMZFDICC-UHFFFAOYSA-N 1 2 242.710 0.465 20 30 BCEDLO C=CCNC(=O)C[NH2+]Cc1cn(C(C)C)nn1 ZINC000290102044 135374664 /nfs/dbraw/zinc/37/46/64/135374664.db2.gz KJUBCPXRBQJTGM-UHFFFAOYSA-N 1 2 237.307 0.251 20 30 BCEDLO C=C(C)CS(=O)(=O)N1CC[N@@H+](C)C[C@@H]1C ZINC000335294987 136006031 /nfs/dbraw/zinc/00/60/31/136006031.db2.gz GTVAVDBBVQWOSQ-JTQLQIEISA-N 1 2 232.349 0.528 20 30 BCEDLO C=C(C)CS(=O)(=O)N1CC[N@H+](C)C[C@@H]1C ZINC000335294987 136006032 /nfs/dbraw/zinc/00/60/32/136006032.db2.gz GTVAVDBBVQWOSQ-JTQLQIEISA-N 1 2 232.349 0.528 20 30 BCEDLO CC[N@H+](CC(=O)NCC#N)Cc1ccncc1 ZINC000348112783 136037296 /nfs/dbraw/zinc/03/72/96/136037296.db2.gz QDKVZJIWFBVVSZ-UHFFFAOYSA-N 1 2 232.287 0.543 20 30 BCEDLO CC[N@@H+](CC(=O)NCC#N)Cc1ccncc1 ZINC000348112783 136037297 /nfs/dbraw/zinc/03/72/97/136037297.db2.gz QDKVZJIWFBVVSZ-UHFFFAOYSA-N 1 2 232.287 0.543 20 30 BCEDLO C[C@H](C#N)CN(C)C(=O)NCc1[nH+]ccn1C ZINC000348214498 136045918 /nfs/dbraw/zinc/04/59/18/136045918.db2.gz CVMYCWCSVZWIAI-SECBINFHSA-N 1 2 235.291 0.721 20 30 BCEDLO CC#CC[N@@H+]1CCC[C@H](S(C)(=O)=O)C1 ZINC000335592587 136103995 /nfs/dbraw/zinc/10/39/95/136103995.db2.gz ZYMNAUCIXKMGHN-JTQLQIEISA-N 1 2 215.318 0.519 20 30 BCEDLO CC#CC[N@H+]1CCC[C@H](S(C)(=O)=O)C1 ZINC000335592587 136103996 /nfs/dbraw/zinc/10/39/96/136103996.db2.gz ZYMNAUCIXKMGHN-JTQLQIEISA-N 1 2 215.318 0.519 20 30 BCEDLO C=C(CC)C[N@@H+]1CCC[C@H](O)[C@H]1C(=O)OC ZINC000444733899 397943394 /nfs/dbraw/zinc/94/33/94/397943394.db2.gz NEXVVHAXDSKVAY-QWRGUYRKSA-N 1 2 227.304 0.951 20 30 BCEDLO C=C(CC)C[N@H+]1CCC[C@H](O)[C@H]1C(=O)OC ZINC000444733899 397943396 /nfs/dbraw/zinc/94/33/96/397943396.db2.gz NEXVVHAXDSKVAY-QWRGUYRKSA-N 1 2 227.304 0.951 20 30 BCEDLO Cc1cnc(C[N@@H+]2CC[C@@](O)(CC#N)C2)nc1 ZINC000592151313 397943528 /nfs/dbraw/zinc/94/35/28/397943528.db2.gz LMCHZUYGTBXQCC-LBPRGKRZSA-N 1 2 232.287 0.636 20 30 BCEDLO Cc1cnc(C[N@H+]2CC[C@@](O)(CC#N)C2)nc1 ZINC000592151313 397943533 /nfs/dbraw/zinc/94/35/33/397943533.db2.gz LMCHZUYGTBXQCC-LBPRGKRZSA-N 1 2 232.287 0.636 20 30 BCEDLO Cc1cn[nH]c1C[N@@H+]1CC[C@@](O)(CC#N)C1 ZINC000592523349 397951010 /nfs/dbraw/zinc/95/10/10/397951010.db2.gz YVTDRGGLPOKGAY-NSHDSACASA-N 1 2 220.276 0.569 20 30 BCEDLO Cc1cn[nH]c1C[N@H+]1CC[C@@](O)(CC#N)C1 ZINC000592523349 397951012 /nfs/dbraw/zinc/95/10/12/397951012.db2.gz YVTDRGGLPOKGAY-NSHDSACASA-N 1 2 220.276 0.569 20 30 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/nfs/dbraw/zinc/25/08/74/412250874.db2.gz XZZUXNWWWYDPPE-JTQLQIEISA-N 1 2 245.286 0.847 20 30 BCEDLO N#Cc1c[nH]nc1NC(=O)[C@@H]1CCC[N@H+]1C1CC1 ZINC000601640450 412250878 /nfs/dbraw/zinc/25/08/78/412250878.db2.gz XZZUXNWWWYDPPE-JTQLQIEISA-N 1 2 245.286 0.847 20 30 BCEDLO C[NH+]1CCN(C(=O)c2ccc(C#N)o2)CC1 ZINC000335593262 173070490 /nfs/dbraw/zinc/07/04/90/173070490.db2.gz MQTWKRQSBUOKSZ-UHFFFAOYSA-N 1 2 219.244 0.539 20 30 BCEDLO CN1CC[N@H+](C)[C@@H](CNc2cccc(C#N)n2)C1 ZINC000226963332 173077360 /nfs/dbraw/zinc/07/73/60/173077360.db2.gz DSPNSILOUOTMFF-LBPRGKRZSA-N 1 2 245.330 0.611 20 30 BCEDLO CN1CC[N@@H+](C)[C@@H](CNc2cccc(C#N)n2)C1 ZINC000226963332 173077362 /nfs/dbraw/zinc/07/73/62/173077362.db2.gz DSPNSILOUOTMFF-LBPRGKRZSA-N 1 2 245.330 0.611 20 30 BCEDLO C[N@@H+]1CCO[C@H](CNc2cnccc2C#N)C1 ZINC000135613889 173108734 /nfs/dbraw/zinc/10/87/34/173108734.db2.gz OZWCGJYMLHVINL-LLVKDONJSA-N 1 2 232.287 0.696 20 30 BCEDLO C[N@H+]1CCO[C@H](CNc2cnccc2C#N)C1 ZINC000135613889 173108738 /nfs/dbraw/zinc/10/87/38/173108738.db2.gz OZWCGJYMLHVINL-LLVKDONJSA-N 1 2 232.287 0.696 20 30 BCEDLO C[N@@H+]1CCO[C@H](CNc2cc(C#N)ccn2)C1 ZINC000091670724 173108813 /nfs/dbraw/zinc/10/88/13/173108813.db2.gz LQYDXUKDFWXRJB-LLVKDONJSA-N 1 2 232.287 0.696 20 30 BCEDLO C[N@H+]1CCO[C@H](CNc2cc(C#N)ccn2)C1 ZINC000091670724 173108815 /nfs/dbraw/zinc/10/88/15/173108815.db2.gz LQYDXUKDFWXRJB-LLVKDONJSA-N 1 2 232.287 0.696 20 30 BCEDLO CNC(=O)C[N@H+](C)CC#Cc1ccccc1 ZINC000276842549 173266967 /nfs/dbraw/zinc/26/69/67/173266967.db2.gz SRSBSXIVKWMYRA-UHFFFAOYSA-N 1 2 216.284 0.716 20 30 BCEDLO CNC(=O)C[N@@H+](C)CC#Cc1ccccc1 ZINC000276842549 173266970 /nfs/dbraw/zinc/26/69/70/173266970.db2.gz SRSBSXIVKWMYRA-UHFFFAOYSA-N 1 2 216.284 0.716 20 30 BCEDLO CNC(=O)C[N@H+](C)Cc1ccc(C#N)cc1OC ZINC000270873778 173270078 /nfs/dbraw/zinc/27/00/78/173270078.db2.gz AFYYBCSFRJDULB-UHFFFAOYSA-N 1 2 247.298 0.745 20 30 BCEDLO CNC(=O)C[N@@H+](C)Cc1ccc(C#N)cc1OC ZINC000270873778 173270080 /nfs/dbraw/zinc/27/00/80/173270080.db2.gz AFYYBCSFRJDULB-UHFFFAOYSA-N 1 2 247.298 0.745 20 30 BCEDLO CNC(=O)[C@@H](C)[NH2+]Cc1nc(C#N)cs1 ZINC000308963498 173294957 /nfs/dbraw/zinc/29/49/57/173294957.db2.gz SZPLYUHPTCJVTI-ZCFIWIBFSA-N 1 2 224.289 0.239 20 30 BCEDLO C[C@H]1CC[S@@](=O)CC[N@@H+]1CCOCCC#N ZINC000339127848 177208000 /nfs/dbraw/zinc/20/80/00/177208000.db2.gz ZPGVEMJFSOIBDM-MEDUHNTESA-N 1 2 244.360 0.760 20 30 BCEDLO C[C@H]1CC[S@@](=O)CC[N@H+]1CCOCCC#N ZINC000339127848 177208002 /nfs/dbraw/zinc/20/80/02/177208002.db2.gz ZPGVEMJFSOIBDM-MEDUHNTESA-N 1 2 244.360 0.760 20 30 BCEDLO N#CC1(NC(=O)C=Cc2c[nH]c[nH+]2)CCC1 ZINC000492855966 226067678 /nfs/dbraw/zinc/06/76/78/226067678.db2.gz ARLGDWBRPFXEAG-IHWYPQMZSA-N 1 2 216.244 0.985 20 30 BCEDLO N#C[C@@H]1COCCN1C(=O)C=Cc1c[nH]c[nH+]1 ZINC000492863201 226070920 /nfs/dbraw/zinc/07/09/20/226070920.db2.gz LWCKFCRXLUELHS-TXXBHVLJSA-N 1 2 232.243 0.174 20 30 BCEDLO COC[C@@](C)(C#N)NC(=O)C=Cc1c[nH]c[nH+]1 ZINC000492872700 226072739 /nfs/dbraw/zinc/07/27/39/226072739.db2.gz ZLVAMXVIIWGHAP-PGLGOXFNSA-N 1 2 234.259 0.468 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)/C=C/C1CC1 ZINC000493550148 226242600 /nfs/dbraw/zinc/24/26/00/226242600.db2.gz HSAVXOXPMCOJJJ-NNNHXZLVSA-N 1 2 221.304 0.913 20 30 BCEDLO Cc1cc(N2CC3(C2)CNC(=O)O3)c(C#N)c[nH+]1 ZINC000496218608 226299337 /nfs/dbraw/zinc/29/93/37/226299337.db2.gz UWANBLCNMGWDKV-UHFFFAOYSA-N 1 2 244.254 0.560 20 30 BCEDLO C=C(C)[C@@H](CO)[N@@H+]1CCC[C@H](S(C)(=O)=O)C1 ZINC000680864127 487660712 /nfs/dbraw/zinc/66/07/12/487660712.db2.gz AQXRROVPECRPSU-WDEREUQCSA-N 1 2 247.360 0.432 20 30 BCEDLO C=C(C)[C@@H](CO)[N@H+]1CCC[C@H](S(C)(=O)=O)C1 ZINC000680864127 487660716 /nfs/dbraw/zinc/66/07/16/487660716.db2.gz AQXRROVPECRPSU-WDEREUQCSA-N 1 2 247.360 0.432 20 30 BCEDLO C=C(C)[C@H](CO)[N@@H+]1CC[C@H](S(C)(=O)=O)C1 ZINC000669697842 487691729 /nfs/dbraw/zinc/69/17/29/487691729.db2.gz QOYXXRPVWKGVDM-UWVGGRQHSA-N 1 2 233.333 0.042 20 30 BCEDLO C=C(C)[C@H](CO)[N@H+]1CC[C@H](S(C)(=O)=O)C1 ZINC000669697842 487691735 /nfs/dbraw/zinc/69/17/35/487691735.db2.gz QOYXXRPVWKGVDM-UWVGGRQHSA-N 1 2 233.333 0.042 20 30 BCEDLO CCC#C[C@@H](C)[N@@H+]1CC[C@@H](S(C)(=O)=O)C1 ZINC000669697739 487692274 /nfs/dbraw/zinc/69/22/74/487692274.db2.gz QVXAJQLSMXSWSF-GHMZBOCLSA-N 1 2 229.345 0.907 20 30 BCEDLO CCC#C[C@@H](C)[N@H+]1CC[C@@H](S(C)(=O)=O)C1 ZINC000669697739 487692277 /nfs/dbraw/zinc/69/22/77/487692277.db2.gz QVXAJQLSMXSWSF-GHMZBOCLSA-N 1 2 229.345 0.907 20 30 BCEDLO CCC#C[C@H](C)[N@H+]1CC(=O)N(C)[C@H](C)C1 ZINC000669700112 487695595 /nfs/dbraw/zinc/69/55/95/487695595.db2.gz WRWCUOCFJBMZPR-WDEREUQCSA-N 1 2 208.305 0.951 20 30 BCEDLO CCC#C[C@H](C)[N@@H+]1CC(=O)N(C)[C@H](C)C1 ZINC000669700112 487695602 /nfs/dbraw/zinc/69/56/02/487695602.db2.gz WRWCUOCFJBMZPR-WDEREUQCSA-N 1 2 208.305 0.951 20 30 BCEDLO CC[C@@H](CO)Nc1cc(C)[nH+]cc1C#N ZINC000399183298 262778474 /nfs/dbraw/zinc/77/84/74/262778474.db2.gz MRIPSJUAMUVJKU-JTQLQIEISA-N 1 2 205.261 0.866 20 30 BCEDLO Cc1cc(NCC[NH+]2CCOCC2)c(C#N)cn1 ZINC000399499342 267299750 /nfs/dbraw/zinc/29/97/50/267299750.db2.gz JBOZMTZWDPWHGR-UHFFFAOYSA-N 1 2 246.314 0.428 20 30 BCEDLO Cc1cc(NCC(F)(F)CO)c(C#N)c[nH+]1 ZINC000398962405 267300005 /nfs/dbraw/zinc/30/00/05/267300005.db2.gz NXBHLQQDRQGQHA-UHFFFAOYSA-N 1 2 227.214 0.723 20 30 BCEDLO C#CC[NH+](CC#C)CCN1CCCC1=O ZINC000076185452 585176748 /nfs/dbraw/zinc/17/67/48/585176748.db2.gz NAHVQGDZZCEDBE-UHFFFAOYSA-N 1 2 204.273 0.177 20 30 BCEDLO C=C[C@@H](O)C(=O)N1CCC[C@@H](c2[nH]cc[nH+]2)C1 ZINC000668088585 487833257 /nfs/dbraw/zinc/83/32/57/487833257.db2.gz BHJHCAUEPWUWBS-NXEZZACHSA-N 1 2 235.287 0.663 20 30 BCEDLO CCNC(=O)C[N@H+](CC)CC#CCOC ZINC000677132774 487889889 /nfs/dbraw/zinc/88/98/89/487889889.db2.gz QMERHYWDKZEBLL-UHFFFAOYSA-N 1 2 212.293 0.094 20 30 BCEDLO CCNC(=O)C[N@@H+](CC)CC#CCOC ZINC000677132774 487889892 /nfs/dbraw/zinc/88/98/92/487889892.db2.gz QMERHYWDKZEBLL-UHFFFAOYSA-N 1 2 212.293 0.094 20 30 BCEDLO CC#CCCNC(=O)[C@H]1CCc2c[nH+]cn2C1 ZINC000569813312 323041365 /nfs/dbraw/zinc/04/13/65/323041365.db2.gz DMXBYBZXCRIVSB-NSHDSACASA-N 1 2 231.299 0.975 20 30 BCEDLO CCO[C@@H](CC)C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000569853986 323042764 /nfs/dbraw/zinc/04/27/64/323042764.db2.gz ZSEFDQPNDUBMLT-CMPLNLGQSA-N 1 2 241.335 0.762 20 30 BCEDLO C[C@@H](C(=O)N[C@@](C)(C#N)C[NH+](C)C)n1cccn1 ZINC000563219991 323104654 /nfs/dbraw/zinc/10/46/54/323104654.db2.gz CZLLXWFRJNPEMR-JQWIXIFHSA-N 1 2 249.318 0.404 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+](CC)Cc1cnn(C)c1 ZINC000161117253 323147535 /nfs/dbraw/zinc/14/75/35/323147535.db2.gz TZBLITUFWGBVQC-NSHDSACASA-N 1 2 248.330 0.380 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+](CC)Cc1cnn(C)c1 ZINC000161117253 323147536 /nfs/dbraw/zinc/14/75/36/323147536.db2.gz TZBLITUFWGBVQC-NSHDSACASA-N 1 2 248.330 0.380 20 30 BCEDLO C=CCC(F)(F)C(=O)N1CC[NH+](CCO)CC1 ZINC000292699974 323152137 /nfs/dbraw/zinc/15/21/37/323152137.db2.gz ANPSYXCPMCCPTM-UHFFFAOYSA-N 1 2 248.273 0.334 20 30 BCEDLO C[N@H+](CCC#N)C[C@@H](O)COC[C@H]1CCCO1 ZINC000302964624 323155309 /nfs/dbraw/zinc/15/53/09/323155309.db2.gz WCNDKYTUTWBLKF-VXGBXAGGSA-N 1 2 242.319 0.388 20 30 BCEDLO C[N@@H+](CCC#N)C[C@@H](O)COC[C@H]1CCCO1 ZINC000302964624 323155310 /nfs/dbraw/zinc/15/53/10/323155310.db2.gz WCNDKYTUTWBLKF-VXGBXAGGSA-N 1 2 242.319 0.388 20 30 BCEDLO C=C(C)C[NH+]1CCN(S(=O)(=O)CC)CC1 ZINC000052113922 323192279 /nfs/dbraw/zinc/19/22/79/323192279.db2.gz DCFVCTICNCRARQ-UHFFFAOYSA-N 1 2 232.349 0.530 20 30 BCEDLO C[NH+]1CCN(C(=O)CSCC#N)CC1 ZINC000041748307 323214809 /nfs/dbraw/zinc/21/48/09/323214809.db2.gz SIPLICBXYPOCJU-UHFFFAOYSA-N 1 2 213.306 0.017 20 30 BCEDLO C#CC[N@H+](CC(=C)C)[C@@H]1CCS(=O)(=O)C1 ZINC000104093192 323260805 /nfs/dbraw/zinc/26/08/05/323260805.db2.gz GIJKISYNPCNJOX-LLVKDONJSA-N 1 2 227.329 0.685 20 30 BCEDLO C#CC[N@@H+](CC(=C)C)[C@@H]1CCS(=O)(=O)C1 ZINC000104093192 323260801 /nfs/dbraw/zinc/26/08/01/323260801.db2.gz GIJKISYNPCNJOX-LLVKDONJSA-N 1 2 227.329 0.685 20 30 BCEDLO C#CC[NH+](CC#C)C[C@@H](C)CS(C)(=O)=O ZINC000119529395 323927164 /nfs/dbraw/zinc/92/71/64/323927164.db2.gz VTYFUDHYKSOMEB-LLVKDONJSA-N 1 2 227.329 0.236 20 30 BCEDLO C[C@H]1C[N@H+](CCNC(=O)C(C)(C)C#N)CCO1 ZINC000523440095 324207222 /nfs/dbraw/zinc/20/72/22/324207222.db2.gz FQRIFYATWSQURU-JTQLQIEISA-N 1 2 239.319 0.373 20 30 BCEDLO C[C@H]1C[N@@H+](CCNC(=O)C(C)(C)C#N)CCO1 ZINC000523440095 324207224 /nfs/dbraw/zinc/20/72/24/324207224.db2.gz FQRIFYATWSQURU-JTQLQIEISA-N 1 2 239.319 0.373 20 30 BCEDLO C=CCNC(=O)C[NH2+][C@H](C)c1nccn1C ZINC000134401586 325357340 /nfs/dbraw/zinc/35/73/40/325357340.db2.gz RXDRYVDUSOXZCC-SECBINFHSA-N 1 2 222.292 0.373 20 30 BCEDLO COC(C)(C)CC(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000564804340 325810705 /nfs/dbraw/zinc/81/07/05/325810705.db2.gz VMIZIIMENLUGAD-LBPRGKRZSA-N 1 2 241.335 0.762 20 30 BCEDLO N#Cc1cc(N2CC(n3cc[nH+]c3)C2)ncn1 ZINC000566539977 326062654 /nfs/dbraw/zinc/06/26/54/326062654.db2.gz FWARPJBBZVZDRC-UHFFFAOYSA-N 1 2 226.243 0.606 20 30 BCEDLO Cc1cc(N[C@H]2C[C@@H](O)C2)c(C#N)c[nH+]1 ZINC000568874033 326380673 /nfs/dbraw/zinc/38/06/73/326380673.db2.gz JKCPLKPHWOQKFO-AOOOYVTPSA-N 1 2 203.245 0.619 20 30 BCEDLO Cn1c[nH+]cc1CC(=O)N[C@@H]1CC[C@H](C#N)C1 ZINC000573112332 326430204 /nfs/dbraw/zinc/43/02/04/326430204.db2.gz ZCPXZSDINFUIQD-VHSXEESVSA-N 1 2 232.287 0.771 20 30 BCEDLO CC#CCCNC(=O)[C@H]1CCc2[nH+]ccn2C1 ZINC000682527031 487976078 /nfs/dbraw/zinc/97/60/78/487976078.db2.gz BHJZNGYSDOOPQH-NSHDSACASA-N 1 2 231.299 0.975 20 30 BCEDLO CCCN1CCC[N@H+](CC#CCOC)CC1=O ZINC000682649571 488006962 /nfs/dbraw/zinc/00/69/62/488006962.db2.gz DRPHPMCAEPQEAY-UHFFFAOYSA-N 1 2 238.331 0.581 20 30 BCEDLO CCCN1CCC[N@@H+](CC#CCOC)CC1=O ZINC000682649571 488006966 /nfs/dbraw/zinc/00/69/66/488006966.db2.gz DRPHPMCAEPQEAY-UHFFFAOYSA-N 1 2 238.331 0.581 20 30 BCEDLO C#CCNC(=O)CC[N@H+]1CCC(F)(F)C1 ZINC000491069207 488029547 /nfs/dbraw/zinc/02/95/47/488029547.db2.gz UOFXMZQOHSUFFM-UHFFFAOYSA-N 1 2 216.231 0.467 20 30 BCEDLO C#CCNC(=O)CC[N@@H+]1CCC(F)(F)C1 ZINC000491069207 488029553 /nfs/dbraw/zinc/02/95/53/488029553.db2.gz UOFXMZQOHSUFFM-UHFFFAOYSA-N 1 2 216.231 0.467 20 30 BCEDLO CCS(=O)(=O)C[C@H](C)[N@H+](C)CC#CCOC ZINC000677479602 488049585 /nfs/dbraw/zinc/04/95/85/488049585.db2.gz KKJYROQDZDNYPG-NSHDSACASA-N 1 2 247.360 0.391 20 30 BCEDLO CCS(=O)(=O)C[C@H](C)[N@@H+](C)CC#CCOC ZINC000677479602 488049589 /nfs/dbraw/zinc/04/95/89/488049589.db2.gz KKJYROQDZDNYPG-NSHDSACASA-N 1 2 247.360 0.391 20 30 BCEDLO CC[N@@H+](CC(=O)N1CCNC1=O)C[C@H](C)C#N ZINC000049000618 488051936 /nfs/dbraw/zinc/05/19/36/488051936.db2.gz NGDPNXSMYHDSHU-SECBINFHSA-N 1 2 238.291 0.020 20 30 BCEDLO CC[N@H+](CC(=O)N1CCNC1=O)C[C@H](C)C#N ZINC000049000618 488051940 /nfs/dbraw/zinc/05/19/40/488051940.db2.gz NGDPNXSMYHDSHU-SECBINFHSA-N 1 2 238.291 0.020 20 30 BCEDLO CC#CCNC(=O)Nc1cc[nH+]cc1N(C)C ZINC000670079034 488061666 /nfs/dbraw/zinc/06/16/66/488061666.db2.gz OZAWCVRGBIYDEC-UHFFFAOYSA-N 1 2 232.287 0.714 20 30 BCEDLO 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ZINC000111997744 588777917 /nfs/dbraw/zinc/77/79/17/588777917.db2.gz VGIMCKXFJMKBCU-UHFFFAOYSA-N 1 2 216.187 0.594 20 30 BCEDLO C#CC[C@@H](CO)NC(=O)[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000854543174 588792385 /nfs/dbraw/zinc/79/23/85/588792385.db2.gz VIVOKPDKTVJRIL-UWVGGRQHSA-N 1 2 247.298 0.015 20 30 BCEDLO C#CC[C@@H](CO)NC(=O)[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000854543174 588792386 /nfs/dbraw/zinc/79/23/86/588792386.db2.gz VIVOKPDKTVJRIL-UWVGGRQHSA-N 1 2 247.298 0.015 20 30 BCEDLO CC(C)C#CC(=O)NCc1c[nH+]cn1C ZINC000854498921 588789584 /nfs/dbraw/zinc/78/95/84/588789584.db2.gz OJKGYUSUCSFCIQ-UHFFFAOYSA-N 1 2 205.261 0.696 20 30 BCEDLO C#CCOc1ccccc1C[N@@H+](C)CC(=O)NC ZINC000112567054 588804197 /nfs/dbraw/zinc/80/41/97/588804197.db2.gz PVBYYDGWIOOCQE-UHFFFAOYSA-N 1 2 246.310 0.876 20 30 BCEDLO C#CCOc1ccccc1C[N@H+](C)CC(=O)NC ZINC000112567054 588804198 /nfs/dbraw/zinc/80/41/98/588804198.db2.gz PVBYYDGWIOOCQE-UHFFFAOYSA-N 1 2 246.310 0.876 20 30 BCEDLO C#C[C@@H]1CCCCN1C(=O)Cc1c[nH+]c[nH]1 ZINC000890657524 582495558 /nfs/dbraw/zinc/49/55/58/582495558.db2.gz SJDTVWQLHWDOSF-LLVKDONJSA-N 1 2 217.272 0.967 20 30 BCEDLO C=CC(C)(C)NC(=O)[C@H](C)[NH+]1CCN(C)CC1 ZINC000891269774 582648995 /nfs/dbraw/zinc/64/89/95/582648995.db2.gz QDBRUNGACLLBMZ-NSHDSACASA-N 1 2 239.363 0.703 20 30 BCEDLO C=CC(C)(C)NC(=O)NCC[NH+]1CCOCC1 ZINC000891448680 582687916 /nfs/dbraw/zinc/68/79/16/582687916.db2.gz BADVLCOEQKIHED-UHFFFAOYSA-N 1 2 241.335 0.582 20 30 BCEDLO C[C@H]1c2cccn2CC[N@H+]1CC(=O)NCCC#N ZINC000139470780 582874787 /nfs/dbraw/zinc/87/47/87/582874787.db2.gz JSYBQIBALXEBHE-NSHDSACASA-N 1 2 246.314 0.895 20 30 BCEDLO C[C@H]1c2cccn2CC[N@@H+]1CC(=O)NCCC#N ZINC000139470780 582874789 /nfs/dbraw/zinc/87/47/89/582874789.db2.gz JSYBQIBALXEBHE-NSHDSACASA-N 1 2 246.314 0.895 20 30 BCEDLO C#C[C@H](NC(=O)Cc1[nH]cc[nH+]1)C1CCOCC1 ZINC000856101794 588860523 /nfs/dbraw/zinc/86/05/23/588860523.db2.gz ZEAHAGWHOLMPIE-NSHDSACASA-N 1 2 247.298 0.497 20 30 BCEDLO C[C@]1(C#N)CCN(C(=O)Cc2[nH]cc[nH+]2)C1 ZINC000856196685 588863761 /nfs/dbraw/zinc/86/37/61/588863761.db2.gz CYYJXAJKMKDBDW-LLVKDONJSA-N 1 2 218.260 0.714 20 30 BCEDLO CON=CC(=O)N[C@H](C)c1[nH+]ccn1C ZINC000856279498 588866883 /nfs/dbraw/zinc/86/68/83/588866883.db2.gz FGPRLFRSFLGXSZ-SSDOTTSWSA-N 1 2 210.237 0.230 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)c2[nH]c(C)nc2C)CC1 ZINC000857050383 588884495 /nfs/dbraw/zinc/88/44/95/588884495.db2.gz KGPIGEOAARYBNG-UHFFFAOYSA-N 1 2 246.314 0.418 20 30 BCEDLO C#CCCNC(=O)C(C)(C)c1c[nH]c[nH+]1 ZINC000857124556 588889988 /nfs/dbraw/zinc/88/99/88/588889988.db2.gz CDZRQEOSEDHVKJ-UHFFFAOYSA-N 1 2 205.261 0.827 20 30 BCEDLO C[C@H](C#N)CNC(=O)NCc1cn(C)c[nH+]1 ZINC000894108423 583307985 /nfs/dbraw/zinc/30/79/85/583307985.db2.gz CNMJYUUAZKYQEE-MRVPVSSYSA-N 1 2 221.264 0.379 20 30 BCEDLO C[C@@H]1C(=O)N(N=Cc2ccc(N)[nH+]c2)C(=O)N1C ZINC000857216425 588894403 /nfs/dbraw/zinc/89/44/03/588894403.db2.gz SBCAWQCNZHXRQK-SSDOTTSWSA-N 1 2 247.258 0.280 20 30 BCEDLO C=C(Cl)Cn1cc(C[C@@H]([NH3+])C(=O)OC)nn1 ZINC000881427864 583551794 /nfs/dbraw/zinc/55/17/94/583551794.db2.gz SNPOXKXHGMHWSE-MRVPVSSYSA-N 1 2 244.682 0.073 20 30 BCEDLO Cc1cnc(C[NH2+][C@H]2CCCN(O)C2=O)s1 ZINC000895159918 583608923 /nfs/dbraw/zinc/60/89/23/583608923.db2.gz YVWKEUGRTPLIJD-QMMMGPOBSA-N 1 2 241.316 0.921 20 30 BCEDLO Cn1cc[nH+]c1CN=Nc1cnccn1 ZINC000727256451 583625486 /nfs/dbraw/zinc/62/54/86/583625486.db2.gz WHOAJEBJZGBGDV-UHFFFAOYSA-N 1 2 202.221 0.656 20 30 BCEDLO COC(=O)[C@@H]1[C@@H](C[NH+]2CC(CC#N)C2)C1(F)F ZINC000895253799 583633623 /nfs/dbraw/zinc/63/36/23/583633623.db2.gz KORXNMUGHJBDFM-BDAKNGLRSA-N 1 2 244.241 0.886 20 30 BCEDLO C#CCCCC(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000857887929 588921319 /nfs/dbraw/zinc/92/13/19/588921319.db2.gz WNRNYFSIOUDTNY-SNVBAGLBSA-N 1 2 217.272 0.728 20 30 BCEDLO C#CCOCCC(=O)N[C@H]1CCn2c[nH+]cc2C1 ZINC000857948482 588924760 /nfs/dbraw/zinc/92/47/60/588924760.db2.gz LAFHWXSXTSIKDR-NSHDSACASA-N 1 2 247.298 0.354 20 30 BCEDLO C#CCO[C@@H](C)C(=O)N[C@@H]1CCn2c[nH+]cc21 ZINC000857977969 588926590 /nfs/dbraw/zinc/92/65/90/588926590.db2.gz KARJLLXJKPAAMW-VHSXEESVSA-N 1 2 233.271 0.482 20 30 BCEDLO C#CCSCC(=O)NCc1[nH]cc[nH+]1 ZINC000896304998 583789837 /nfs/dbraw/zinc/78/98/37/583789837.db2.gz OPDBHQKIVULCHZ-UHFFFAOYSA-N 1 2 209.274 0.392 20 30 BCEDLO C#CCCNC(=O)c1cc([C@@H]2CCC[N@H+]2C)n[nH]1 ZINC000896347634 583795014 /nfs/dbraw/zinc/79/50/14/583795014.db2.gz RFSGBVPTVZXAPZ-LBPRGKRZSA-N 1 2 246.314 0.930 20 30 BCEDLO C#CCCNC(=O)c1cc([C@@H]2CCC[N@@H+]2C)n[nH]1 ZINC000896347634 583795015 /nfs/dbraw/zinc/79/50/15/583795015.db2.gz RFSGBVPTVZXAPZ-LBPRGKRZSA-N 1 2 246.314 0.930 20 30 BCEDLO C#CCCNC(=O)c1cc([C@@H]2CCC[N@H+]2C)[nH]n1 ZINC000896347634 583795016 /nfs/dbraw/zinc/79/50/16/583795016.db2.gz RFSGBVPTVZXAPZ-LBPRGKRZSA-N 1 2 246.314 0.930 20 30 BCEDLO C#CCCNC(=O)c1cc([C@@H]2CCC[N@@H+]2C)[nH]n1 ZINC000896347634 583795017 /nfs/dbraw/zinc/79/50/17/583795017.db2.gz RFSGBVPTVZXAPZ-LBPRGKRZSA-N 1 2 246.314 0.930 20 30 BCEDLO CONC(=O)C[NH2+][C@H]1CCC[C@H](C#N)C1 ZINC000896926692 583860053 /nfs/dbraw/zinc/86/00/53/583860053.db2.gz KQCZOCBRFPGANK-IUCAKERBSA-N 1 2 211.265 0.336 20 30 BCEDLO CONC(=O)C[NH2+][C@@H]1CCC[C@H](C#N)C1 ZINC000896926691 583860060 /nfs/dbraw/zinc/86/00/60/583860060.db2.gz KQCZOCBRFPGANK-DTWKUNHWSA-N 1 2 211.265 0.336 20 30 BCEDLO C=CCC[C@H](CC)[NH2+]CC(=O)NOC ZINC000896926721 583860137 /nfs/dbraw/zinc/86/01/37/583860137.db2.gz LOMWRYHJALCXCQ-VIFPVBQESA-N 1 2 200.282 0.998 20 30 BCEDLO C=CCC[C@@H](CC)[NH2+]CC(=O)NOC ZINC000896926720 583860261 /nfs/dbraw/zinc/86/02/61/583860261.db2.gz LOMWRYHJALCXCQ-SECBINFHSA-N 1 2 200.282 0.998 20 30 BCEDLO C=CCCONC(=O)/C=C\C[NH+]1CCOCC1 ZINC000869283108 583860662 /nfs/dbraw/zinc/86/06/62/583860662.db2.gz ZVCJWWYNHJYCMR-PLNGDYQASA-N 1 2 240.303 0.499 20 30 BCEDLO CC#CC[N@@H+](C)Cc1nccnc1OC ZINC000897168521 583888071 /nfs/dbraw/zinc/88/80/71/583888071.db2.gz AJAAOCAIYXDEIF-UHFFFAOYSA-N 1 2 205.261 0.940 20 30 BCEDLO CC#CC[N@H+](C)Cc1nccnc1OC ZINC000897168521 583888073 /nfs/dbraw/zinc/88/80/73/583888073.db2.gz AJAAOCAIYXDEIF-UHFFFAOYSA-N 1 2 205.261 0.940 20 30 BCEDLO C#CCCCNC(=O)NC[C@H]1COCC[N@H+]1C ZINC000858258010 588940734 /nfs/dbraw/zinc/94/07/34/588940734.db2.gz UBXRPDYACHOHHZ-NSHDSACASA-N 1 2 239.319 0.030 20 30 BCEDLO C#CCCCNC(=O)NC[C@H]1COCC[N@@H+]1C ZINC000858258010 588940735 /nfs/dbraw/zinc/94/07/35/588940735.db2.gz UBXRPDYACHOHHZ-NSHDSACASA-N 1 2 239.319 0.030 20 30 BCEDLO C=CCNC(=O)NCC[N@H+]1CCOC[C@@H]1CC ZINC000871629512 583939681 /nfs/dbraw/zinc/93/96/81/583939681.db2.gz QKTSKPFTBZFURR-NSHDSACASA-N 1 2 241.335 0.582 20 30 BCEDLO C=CCNC(=O)NCC[N@@H+]1CCOC[C@@H]1CC ZINC000871629512 583939682 /nfs/dbraw/zinc/93/96/82/583939682.db2.gz QKTSKPFTBZFURR-NSHDSACASA-N 1 2 241.335 0.582 20 30 BCEDLO Cc1[nH]c[nH+]c1C=NNCC(C)(C)CO ZINC000799115327 583955960 /nfs/dbraw/zinc/95/59/60/583955960.db2.gz WNNDBTSIQAXISU-UHFFFAOYSA-N 1 2 210.281 0.660 20 30 BCEDLO C[C@@H](C#N)CN(C(=O)[C@H](O)c1c[nH+]c[nH]1)C1CC1 ZINC000866947738 583965932 /nfs/dbraw/zinc/96/59/32/583965932.db2.gz SIPDMZUFXUQKMU-GZMMTYOYSA-N 1 2 248.286 0.594 20 30 BCEDLO C#CC1(O)C[NH+](C[C@H](OC)C2CCOCC2)C1 ZINC000898144536 584086119 /nfs/dbraw/zinc/08/61/19/584086119.db2.gz KKFCCQPPETYRCW-LBPRGKRZSA-N 1 2 239.315 0.108 20 30 BCEDLO C#CC1(O)C[NH+](Cc2cccc(OCC)c2O)C1 ZINC000898144432 584086537 /nfs/dbraw/zinc/08/65/37/584086537.db2.gz RHJFDHRDOHSFOJ-UHFFFAOYSA-N 1 2 247.294 0.971 20 30 BCEDLO C#CC1(O)C[NH+](Cc2cc(OCC)ccc2O)C1 ZINC000898144294 584086578 /nfs/dbraw/zinc/08/65/78/584086578.db2.gz PVRXFNQFGXSHRK-UHFFFAOYSA-N 1 2 247.294 0.971 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NCC(F)(F)F ZINC000730096976 584122725 /nfs/dbraw/zinc/12/27/25/584122725.db2.gz SANNXMRCZMAJPS-QMMMGPOBSA-N 1 2 234.221 0.763 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NCC(F)(F)F ZINC000730096976 584122726 /nfs/dbraw/zinc/12/27/26/584122726.db2.gz SANNXMRCZMAJPS-QMMMGPOBSA-N 1 2 234.221 0.763 20 30 BCEDLO C#CCCNC(=O)NCc1cn(C)c[nH+]1 ZINC000898629600 584147092 /nfs/dbraw/zinc/14/70/92/584147092.db2.gz PWAYLRVQJPOJIW-UHFFFAOYSA-N 1 2 206.249 0.243 20 30 BCEDLO C=C1CN(C(=O)[C@H]2CCc3[nH+]c[nH]c3C2)C1 ZINC000898703793 584152314 /nfs/dbraw/zinc/15/23/14/584152314.db2.gz YBCQZDZWNMFYSE-VIFPVBQESA-N 1 2 217.272 0.913 20 30 BCEDLO C=C1CN(C(=O)[C@H]2CCc3[nH]c[nH+]c3C2)C1 ZINC000898703793 584152316 /nfs/dbraw/zinc/15/23/16/584152316.db2.gz YBCQZDZWNMFYSE-VIFPVBQESA-N 1 2 217.272 0.913 20 30 BCEDLO C=C1CN(C(=O)[C@H]2CCc3c[nH+]cn3C2)C1 ZINC000898704605 584152930 /nfs/dbraw/zinc/15/29/30/584152930.db2.gz XOPOUMJVLMOLRJ-JTQLQIEISA-N 1 2 217.272 0.844 20 30 BCEDLO C#CC1(F)CN(C(=O)[C@@H]2C[C@H]2c2c[nH+]c[nH]2)C1 ZINC000899216274 584182591 /nfs/dbraw/zinc/18/25/91/584182591.db2.gz SFXOFGNNNXFBIR-RKDXNWHRSA-N 1 2 233.246 0.697 20 30 BCEDLO C#CC1(F)CN(C(=O)[C@@H]2C[C@H]2c2c[nH]c[nH+]2)C1 ZINC000899216274 584182592 /nfs/dbraw/zinc/18/25/92/584182592.db2.gz SFXOFGNNNXFBIR-RKDXNWHRSA-N 1 2 233.246 0.697 20 30 BCEDLO C=C1C[NH+](C[C@H](O)C[C@](C)(O)C2CC2)C1 ZINC000899900286 584249718 /nfs/dbraw/zinc/24/97/18/584249718.db2.gz NWSPOLUNOFVSCA-NEPJUHHUSA-N 1 2 211.305 0.770 20 30 BCEDLO C=C1C[NH+](C[C@H](O)CC2(O)CCCC2)C1 ZINC000899900990 584250324 /nfs/dbraw/zinc/25/03/24/584250324.db2.gz ZYYDFBTWQIATHG-LLVKDONJSA-N 1 2 211.305 0.914 20 30 BCEDLO C#CCCNC(=O)/C=C(/C)C[NH+]1CCOCC1 ZINC000900708777 584343396 /nfs/dbraw/zinc/34/33/96/584343396.db2.gz KODJTCWWWDHGKA-BENRWUELSA-N 1 2 236.315 0.404 20 30 BCEDLO C/C(=C/C(=O)NC1(C#N)CC1)C[NH+]1CCOCC1 ZINC000900723443 584345042 /nfs/dbraw/zinc/34/50/42/584345042.db2.gz PPMHZJLPUATQTR-FLIBITNWSA-N 1 2 249.314 0.437 20 30 BCEDLO C=C[C@@H](O)C(=O)NCc1[nH]c(C)c(C)[nH+]1 ZINC000900996400 584374957 /nfs/dbraw/zinc/37/49/57/584374957.db2.gz CLQZBKFJOUWBPI-MRVPVSSYSA-N 1 2 209.249 0.190 20 30 BCEDLO C#CC[C@H](COC)Nc1nc[nH+]c(N)c1OC ZINC000858862174 588980048 /nfs/dbraw/zinc/98/00/48/588980048.db2.gz XUVRKHPUCOWTAN-MRVPVSSYSA-N 1 2 236.275 0.518 20 30 BCEDLO C#CC[C@H](COC)Nc1[nH+]cnc(N)c1OC ZINC000858862174 588980049 /nfs/dbraw/zinc/98/00/49/588980049.db2.gz XUVRKHPUCOWTAN-MRVPVSSYSA-N 1 2 236.275 0.518 20 30 BCEDLO CC(=[NH+]N[C@@H]1CCOC1(C)C)c1c[nH]c(N)n1 ZINC000901248985 584409282 /nfs/dbraw/zinc/40/92/82/584409282.db2.gz PYLXOZJECRWBDL-SECBINFHSA-N 1 2 237.307 0.873 20 30 BCEDLO CC(=[NH+]NCC(C)(C)O)c1c[nH]c(N)n1 ZINC000901265644 584418086 /nfs/dbraw/zinc/41/80/86/584418086.db2.gz BGARYHLKQFXZLC-UHFFFAOYSA-N 1 2 211.269 0.076 20 30 BCEDLO Cn1c[nH+]cc1C=Nn1nnc2c1CCCC2 ZINC000901331195 584425094 /nfs/dbraw/zinc/42/50/94/584425094.db2.gz MJXPPPFHDGGCLF-UHFFFAOYSA-N 1 2 230.275 0.773 20 30 BCEDLO C=CC[C@H](CO)CNC(=O)CNc1cccc[nH+]1 ZINC000901324097 584430396 /nfs/dbraw/zinc/43/03/96/584430396.db2.gz YEFAFEHEACDGGQ-NSHDSACASA-N 1 2 249.314 0.794 20 30 BCEDLO Cn1ncnc1CNc1cc(CC#N)cc[nH+]1 ZINC000902068240 584519071 /nfs/dbraw/zinc/51/90/71/584519071.db2.gz ZJCCSSHRCWIENX-UHFFFAOYSA-N 1 2 228.259 0.888 20 30 BCEDLO C=CC[N@@H+](C)CN1C[C@]2(CCCOC2)C1=O ZINC000902228612 584541798 /nfs/dbraw/zinc/54/17/98/584541798.db2.gz KOAWQYRTWLYZSG-LBPRGKRZSA-N 1 2 224.304 0.701 20 30 BCEDLO C=CC[N@H+](C)CN1C[C@]2(CCCOC2)C1=O ZINC000902228612 584541800 /nfs/dbraw/zinc/54/18/00/584541800.db2.gz KOAWQYRTWLYZSG-LBPRGKRZSA-N 1 2 224.304 0.701 20 30 BCEDLO C#CCC[N@@H+](CCOC)CN1CCOC1=O ZINC000902317537 584550840 /nfs/dbraw/zinc/55/08/40/584550840.db2.gz LKRSWIIXSPZPEX-UHFFFAOYSA-N 1 2 226.276 0.368 20 30 BCEDLO C#CCC[N@H+](CCOC)CN1CCOC1=O ZINC000902317537 584550841 /nfs/dbraw/zinc/55/08/41/584550841.db2.gz LKRSWIIXSPZPEX-UHFFFAOYSA-N 1 2 226.276 0.368 20 30 BCEDLO C=CC[N@H+](CN1C[C@@H]2C[C@@H]2C1=O)[C@@H](C)COC ZINC000902312245 584555191 /nfs/dbraw/zinc/55/51/91/584555191.db2.gz KEUKHBOTSMDNMQ-SRVKXCTJSA-N 1 2 238.331 0.945 20 30 BCEDLO C=CC[N@@H+](CN1C[C@@H]2C[C@@H]2C1=O)[C@@H](C)COC ZINC000902312245 584555192 /nfs/dbraw/zinc/55/51/92/584555192.db2.gz KEUKHBOTSMDNMQ-SRVKXCTJSA-N 1 2 238.331 0.945 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])Cc1nc(C2CC2)no1 ZINC000904084017 584840301 /nfs/dbraw/zinc/84/03/01/584840301.db2.gz DWKVBCBNSVYBTO-QMMMGPOBSA-N 1 2 237.259 0.546 20 30 BCEDLO CCC[N@H+](C)CC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000730277421 584898463 /nfs/dbraw/zinc/89/84/63/584898463.db2.gz SLPBNRDEYNEIOY-UHFFFAOYSA-N 1 2 246.274 0.433 20 30 BCEDLO CCC[N@@H+](C)CC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000730277421 584898464 /nfs/dbraw/zinc/89/84/64/584898464.db2.gz SLPBNRDEYNEIOY-UHFFFAOYSA-N 1 2 246.274 0.433 20 30 BCEDLO CC[C@@H]1C[N@H+](CC(=O)NCCC#N)C[C@H](C)O1 ZINC000732207913 584934725 /nfs/dbraw/zinc/93/47/25/584934725.db2.gz CRDBFGOTIXBQGP-WDEREUQCSA-N 1 2 239.319 0.516 20 30 BCEDLO CC[C@@H]1C[N@@H+](CC(=O)NCCC#N)C[C@H](C)O1 ZINC000732207913 584934726 /nfs/dbraw/zinc/93/47/26/584934726.db2.gz CRDBFGOTIXBQGP-WDEREUQCSA-N 1 2 239.319 0.516 20 30 BCEDLO C[C@H](C[NH+]1CCOCC1)OC(=O)C#CC1CC1 ZINC000838366614 585054607 /nfs/dbraw/zinc/05/46/07/585054607.db2.gz IGCNYVYMWBXQMS-LLVKDONJSA-N 1 2 237.299 0.664 20 30 BCEDLO CC(C)Cn1ncnc1CO[NH+]=C(N)CCO ZINC000121351632 585083066 /nfs/dbraw/zinc/08/30/66/585083066.db2.gz KKEQIVZSAHTOTM-UHFFFAOYSA-N 1 2 241.295 0.105 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1cnn(CC)n1)[C@H]1CCCO1 ZINC000839014356 585087290 /nfs/dbraw/zinc/08/72/90/585087290.db2.gz BOLGISSMLGIBSD-VXGBXAGGSA-N 1 2 234.303 0.568 20 30 BCEDLO C#CC[C@@H]([NH2+][C@@H](C)CCn1cccn1)C(=O)OC ZINC000839168216 585095627 /nfs/dbraw/zinc/09/56/27/585095627.db2.gz IYAVBBXVNHSNJH-NWDGAFQWSA-N 1 2 249.314 0.816 20 30 BCEDLO C#CC[C@@H]([NH2+]C[C@@H](C)COC)C(=O)OC ZINC000839168200 585095794 /nfs/dbraw/zinc/09/57/94/585095794.db2.gz IWIGEDFOSDCAGD-NXEZZACHSA-N 1 2 213.277 0.423 20 30 BCEDLO C#CC[C@@H]([NH2+][C@H](C)Cn1cccn1)C(=O)OC ZINC000839169635 585096073 /nfs/dbraw/zinc/09/60/73/585096073.db2.gz UMWJZBAEGHLUEE-GHMZBOCLSA-N 1 2 235.287 0.426 20 30 BCEDLO C#CC[N@H+](CC)CCS(=O)(=O)CC ZINC000743264219 585134432 /nfs/dbraw/zinc/13/44/32/585134432.db2.gz RNBMNEGRUUOKSW-UHFFFAOYSA-N 1 2 203.307 0.376 20 30 BCEDLO C#CC[N@@H+](CC)CCS(=O)(=O)CC ZINC000743264219 585134433 /nfs/dbraw/zinc/13/44/33/585134433.db2.gz RNBMNEGRUUOKSW-UHFFFAOYSA-N 1 2 203.307 0.376 20 30 BCEDLO O=C1C[N@H+](CC#Cc2ccc(F)cc2)CCCN1 ZINC000746487997 585168733 /nfs/dbraw/zinc/16/87/33/585168733.db2.gz VCXSFVYIAZEEBS-UHFFFAOYSA-N 1 2 246.285 0.999 20 30 BCEDLO O=C1C[N@@H+](CC#Cc2ccc(F)cc2)CCCN1 ZINC000746487997 585168734 /nfs/dbraw/zinc/16/87/34/585168734.db2.gz VCXSFVYIAZEEBS-UHFFFAOYSA-N 1 2 246.285 0.999 20 30 BCEDLO C#CCNC(=O)CO[NH+]=C(N)c1ccccc1 ZINC000747821617 585184736 /nfs/dbraw/zinc/18/47/36/585184736.db2.gz CCFVLYVYWFKHOQ-UHFFFAOYSA-N 1 2 231.255 0.283 20 30 BCEDLO C#CCNC(=O)CO[NH+]=C(N)c1ccccc1C ZINC000747821656 585184874 /nfs/dbraw/zinc/18/48/74/585184874.db2.gz FQQKYUUPISSYCG-UHFFFAOYSA-N 1 2 245.282 0.591 20 30 BCEDLO CC[N@@H+]1CCO[C@H](C(=O)O[C@@H](C)C#N)C1 ZINC000748454652 585192883 /nfs/dbraw/zinc/19/28/83/585192883.db2.gz DSRHUUCBDHHJJA-IUCAKERBSA-N 1 2 212.249 0.162 20 30 BCEDLO CC[N@H+]1CCO[C@H](C(=O)O[C@@H](C)C#N)C1 ZINC000748454652 585192884 /nfs/dbraw/zinc/19/28/84/585192884.db2.gz DSRHUUCBDHHJJA-IUCAKERBSA-N 1 2 212.249 0.162 20 30 BCEDLO C#CCNC(=O)[C@@H](C)O[NH+]=C(N)COC(C)C ZINC000749791414 585206237 /nfs/dbraw/zinc/20/62/37/585206237.db2.gz ITAXELFUZHHROS-SECBINFHSA-N 1 2 241.291 0.048 20 30 BCEDLO COC(=O)[C@@]1(F)CC[N@H+](CCCC#N)C1 ZINC000752090020 585241795 /nfs/dbraw/zinc/24/17/95/585241795.db2.gz QXFILNRWFIYXPR-SNVBAGLBSA-N 1 2 214.240 0.877 20 30 BCEDLO COC(=O)[C@@]1(F)CC[N@@H+](CCCC#N)C1 ZINC000752090020 585241796 /nfs/dbraw/zinc/24/17/96/585241796.db2.gz QXFILNRWFIYXPR-SNVBAGLBSA-N 1 2 214.240 0.877 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NC[C@H](C)SC ZINC000752267559 585244228 /nfs/dbraw/zinc/24/42/28/585244228.db2.gz CLKKJCSJTKVTSN-QWRGUYRKSA-N 1 2 240.372 0.952 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NC[C@H](C)SC ZINC000752267559 585244229 /nfs/dbraw/zinc/24/42/29/585244229.db2.gz CLKKJCSJTKVTSN-QWRGUYRKSA-N 1 2 240.372 0.952 20 30 BCEDLO C#CCOCCNC(=O)Nc1cc[nH+]c(C)c1 ZINC000752773099 585249973 /nfs/dbraw/zinc/24/99/73/585249973.db2.gz UVYKEEJLUFAMPG-UHFFFAOYSA-N 1 2 233.271 0.583 20 30 BCEDLO C#CC(=O)NCc1ccc[nH+]c1N(C)C ZINC000753940534 585272143 /nfs/dbraw/zinc/27/21/43/585272143.db2.gz SLGUUUGYIUOOMW-UHFFFAOYSA-N 1 2 203.245 0.397 20 30 BCEDLO C1CC(=NNC2=[NH+][C@H]3CCCC[C@@H]3N2)CO1 ZINC000753929087 585272240 /nfs/dbraw/zinc/27/22/40/585272240.db2.gz NYVQLUKZSCDYHP-UWVGGRQHSA-N 1 2 222.292 0.623 20 30 BCEDLO C1CC(=N[NH+]=C2N[C@H]3CCCC[C@@H]3N2)CO1 ZINC000753929087 585272241 /nfs/dbraw/zinc/27/22/41/585272241.db2.gz NYVQLUKZSCDYHP-UWVGGRQHSA-N 1 2 222.292 0.623 20 30 BCEDLO C1CC(N=NC2=[NH+][C@H]3CCCC[C@@H]3N2)CO1 ZINC000753929087 585272242 /nfs/dbraw/zinc/27/22/42/585272242.db2.gz NYVQLUKZSCDYHP-UWVGGRQHSA-N 1 2 222.292 0.623 20 30 BCEDLO C#CC(=O)N1CCC(c2[nH]cc[nH+]2)CC1 ZINC000753985325 585274205 /nfs/dbraw/zinc/27/42/05/585274205.db2.gz GMNQBBRBGNISDL-UHFFFAOYSA-N 1 2 203.245 0.749 20 30 BCEDLO CC[C@]1(C)NC(=O)N(N=Cc2[nH+]c[nH]c2C)C1=O ZINC000755554892 585301365 /nfs/dbraw/zinc/30/13/65/585301365.db2.gz OIWUWDMWJQSTES-NSHDSACASA-N 1 2 249.274 0.773 20 30 BCEDLO C#CCOCCC(=O)NCc1c[nH+]c[nH]1 ZINC000755915100 585310360 /nfs/dbraw/zinc/31/03/60/585310360.db2.gz ICCKHAIEDNLLFR-UHFFFAOYSA-N 1 2 207.233 0.066 20 30 BCEDLO C#CCOCCC(=O)NCc1c[nH]c[nH+]1 ZINC000755915100 585310361 /nfs/dbraw/zinc/31/03/61/585310361.db2.gz ICCKHAIEDNLLFR-UHFFFAOYSA-N 1 2 207.233 0.066 20 30 BCEDLO C=C[C@H](C)NC(=O)NCC[N@@H+]1CCO[C@@H](C)C1 ZINC000757194647 585329711 /nfs/dbraw/zinc/32/97/11/585329711.db2.gz CIWOBKVXMOLTNF-QWRGUYRKSA-N 1 2 241.335 0.581 20 30 BCEDLO C=C[C@H](C)NC(=O)NCC[N@H+]1CCO[C@@H](C)C1 ZINC000757194647 585329712 /nfs/dbraw/zinc/32/97/12/585329712.db2.gz CIWOBKVXMOLTNF-QWRGUYRKSA-N 1 2 241.335 0.581 20 30 BCEDLO C=C(Cl)C[N@@H+](CCO)CCOCCO ZINC000839618344 585332211 /nfs/dbraw/zinc/33/22/11/585332211.db2.gz GOIIITRBCNJWNT-UHFFFAOYSA-N 1 2 223.700 0.042 20 30 BCEDLO C=C(Cl)C[N@H+](CCO)CCOCCO ZINC000839618344 585332212 /nfs/dbraw/zinc/33/22/12/585332212.db2.gz GOIIITRBCNJWNT-UHFFFAOYSA-N 1 2 223.700 0.042 20 30 BCEDLO C#CCNC(=S)NCCCn1cc[nH+]c1 ZINC000758171563 585351095 /nfs/dbraw/zinc/35/10/95/585351095.db2.gz HDAZITRZUFPDPV-UHFFFAOYSA-N 1 2 222.317 0.371 20 30 BCEDLO C#CCNC(=S)N[C@@H](C)Cn1cc[nH+]c1 ZINC000758193949 585351668 /nfs/dbraw/zinc/35/16/68/585351668.db2.gz SBZHUNRNQFPTLA-VIFPVBQESA-N 1 2 222.317 0.369 20 30 BCEDLO CO[C@H]1CC[N@H+](Cn2cccc(C#N)c2=O)C1 ZINC000758228507 585352090 /nfs/dbraw/zinc/35/20/90/585352090.db2.gz ABWCUSWKRCZAJF-NSHDSACASA-N 1 2 233.271 0.398 20 30 BCEDLO CO[C@H]1CC[N@@H+](Cn2cccc(C#N)c2=O)C1 ZINC000758228507 585352091 /nfs/dbraw/zinc/35/20/91/585352091.db2.gz ABWCUSWKRCZAJF-NSHDSACASA-N 1 2 233.271 0.398 20 30 BCEDLO Cc1ccn(C[N@@H+](C)[C@H]2CCOC2)c(=O)c1C#N ZINC000758228327 585352176 /nfs/dbraw/zinc/35/21/76/585352176.db2.gz XZXZSCFJPHLSSF-NSHDSACASA-N 1 2 247.298 0.707 20 30 BCEDLO Cc1ccn(C[N@H+](C)[C@H]2CCOC2)c(=O)c1C#N ZINC000758228327 585352177 /nfs/dbraw/zinc/35/21/77/585352177.db2.gz XZXZSCFJPHLSSF-NSHDSACASA-N 1 2 247.298 0.707 20 30 BCEDLO CC1(O)CC[NH+](Cn2cccc(C#N)c2=O)CC1 ZINC000758234126 585352487 /nfs/dbraw/zinc/35/24/87/585352487.db2.gz BWFYJZXTRVYTGQ-UHFFFAOYSA-N 1 2 247.298 0.524 20 30 BCEDLO COC[C@H]1CCC[N@@H+]1Cn1cccc(C#N)c1=O ZINC000758229387 585352581 /nfs/dbraw/zinc/35/25/81/585352581.db2.gz FWWGNLZRUDMBLH-GFCCVEGCSA-N 1 2 247.298 0.788 20 30 BCEDLO COC[C@H]1CCC[N@H+]1Cn1cccc(C#N)c1=O ZINC000758229387 585352582 /nfs/dbraw/zinc/35/25/82/585352582.db2.gz FWWGNLZRUDMBLH-GFCCVEGCSA-N 1 2 247.298 0.788 20 30 BCEDLO N#CCCN(CCF)CC[NH+]1CCOCC1 ZINC000759342235 585369282 /nfs/dbraw/zinc/36/92/82/585369282.db2.gz GAQXFOVMNNXOPX-UHFFFAOYSA-N 1 2 229.299 0.504 20 30 BCEDLO CC(N=Nc1cnn(C)c1)c1[nH]cc[nH+]1 ZINC000761860599 585420584 /nfs/dbraw/zinc/42/05/84/585420584.db2.gz MEBFOUBCRLWRNR-UHFFFAOYSA-N 1 2 204.237 0.979 20 30 BCEDLO Cn1cc(NN=Cc2c[nH+]cn2C)cn1 ZINC000761868038 585421299 /nfs/dbraw/zinc/42/12/99/585421299.db2.gz UVQSLMVMYXXKSX-UHFFFAOYSA-N 1 2 204.237 0.600 20 30 BCEDLO COc1ncnc(N)c1C=[NH+]Nc1cnn(C)c1 ZINC000761884060 585421812 /nfs/dbraw/zinc/42/18/12/585421812.db2.gz DKHPSKAKODOZHN-UHFFFAOYSA-N 1 2 247.262 0.247 20 30 BCEDLO C[C@@H]1CC(NC(=O)CCCn2cc[nH+]c2)=NO1 ZINC000763258831 585445182 /nfs/dbraw/zinc/44/51/82/585445182.db2.gz HOSCGSIMACVYHI-SECBINFHSA-N 1 2 236.275 0.902 20 30 BCEDLO COc1nccnc1N=NCc1[nH+]ccn1C ZINC000763412672 585447940 /nfs/dbraw/zinc/44/79/40/585447940.db2.gz RBTBTAPSABHQIZ-UHFFFAOYSA-N 1 2 232.247 0.665 20 30 BCEDLO NC(=[NH+]OCCOCCO)c1ccc(F)cc1 ZINC000763424129 585448255 /nfs/dbraw/zinc/44/82/55/585448255.db2.gz QHOKIQRXHPTWPB-UHFFFAOYSA-N 1 2 242.250 0.472 20 30 BCEDLO C[N@H+](CCC#N)C[C@@H]1CC2(CC2)C(=O)O1 ZINC000763697300 585452658 /nfs/dbraw/zinc/45/26/58/585452658.db2.gz FYTQSOLAXWVPEB-VIFPVBQESA-N 1 2 208.261 0.928 20 30 BCEDLO C[N@@H+](CCC#N)C[C@@H]1CC2(CC2)C(=O)O1 ZINC000763697300 585452659 /nfs/dbraw/zinc/45/26/59/585452659.db2.gz FYTQSOLAXWVPEB-VIFPVBQESA-N 1 2 208.261 0.928 20 30 BCEDLO COCC#CC[N@H+](C)CC(C)(C)S(C)(=O)=O ZINC000764452535 585465084 /nfs/dbraw/zinc/46/50/84/585465084.db2.gz QNQGWWVGEGYBKG-UHFFFAOYSA-N 1 2 247.360 0.391 20 30 BCEDLO COCC#CC[N@@H+](C)CC(C)(C)S(C)(=O)=O ZINC000764452535 585465085 /nfs/dbraw/zinc/46/50/85/585465085.db2.gz QNQGWWVGEGYBKG-UHFFFAOYSA-N 1 2 247.360 0.391 20 30 BCEDLO CC#CCCN1CC[NH+](CC[S@@](C)=O)CC1 ZINC000764978782 585478356 /nfs/dbraw/zinc/47/83/56/585478356.db2.gz CWJBRNIPSLGWBV-MRXNPFEDSA-N 1 2 242.388 0.396 20 30 BCEDLO CC#CCC[NH+]1CCN(CC[S@@](C)=O)CC1 ZINC000764978782 585478357 /nfs/dbraw/zinc/47/83/57/585478357.db2.gz CWJBRNIPSLGWBV-MRXNPFEDSA-N 1 2 242.388 0.396 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)Cc2ccco2)CC1 ZINC000765528671 585488954 /nfs/dbraw/zinc/48/89/54/585488954.db2.gz RNYMRCLJGFKMFY-UHFFFAOYSA-N 1 2 232.283 0.600 20 30 BCEDLO CC[N@H+](CCC#N)[C@@H]1CCC(=O)NC1=O ZINC000765965609 585494459 /nfs/dbraw/zinc/49/44/59/585494459.db2.gz RDDIMEMAHAIQLR-MRVPVSSYSA-N 1 2 209.249 0.027 20 30 BCEDLO CC[N@@H+](CCC#N)[C@@H]1CCC(=O)NC1=O ZINC000765965609 585494460 /nfs/dbraw/zinc/49/44/60/585494460.db2.gz RDDIMEMAHAIQLR-MRVPVSSYSA-N 1 2 209.249 0.027 20 30 BCEDLO C[C@H]1OCC[N@H+](CC(=O)NCCC#N)[C@@H]1C ZINC000766107387 585497514 /nfs/dbraw/zinc/49/75/14/585497514.db2.gz BUIPWXGTPFWPAD-NXEZZACHSA-N 1 2 225.292 0.125 20 30 BCEDLO C[C@H]1OCC[N@@H+](CC(=O)NCCC#N)[C@@H]1C ZINC000766107387 585497515 /nfs/dbraw/zinc/49/75/15/585497515.db2.gz BUIPWXGTPFWPAD-NXEZZACHSA-N 1 2 225.292 0.125 20 30 BCEDLO C#CCOCCNc1nc2c(cnn2C)c(N)[nH+]1 ZINC000767329340 585516701 /nfs/dbraw/zinc/51/67/01/585516701.db2.gz PFRJDVBYTBXGAB-UHFFFAOYSA-N 1 2 246.274 0.007 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)[C@@H]1CCc2[nH+]ccn2C1 ZINC000769657973 585561077 /nfs/dbraw/zinc/56/10/77/585561077.db2.gz FYMJKYZDNRTESM-GHMZBOCLSA-N 1 2 231.299 0.926 20 30 BCEDLO C=CCNC(=S)N[C@@H](C)[C@@H]1C[N@H+](C)CCO1 ZINC000769791003 585563667 /nfs/dbraw/zinc/56/36/67/585563667.db2.gz DXVQXJIFYGLWMU-UWVGGRQHSA-N 1 2 243.376 0.356 20 30 BCEDLO C=CCNC(=S)N[C@@H](C)[C@@H]1C[N@@H+](C)CCO1 ZINC000769791003 585563668 /nfs/dbraw/zinc/56/36/68/585563668.db2.gz DXVQXJIFYGLWMU-UWVGGRQHSA-N 1 2 243.376 0.356 20 30 BCEDLO C#CC[C@H]1NC(=O)N(CCCn2cc[nH+]c2)C1=O ZINC000810002450 585566865 /nfs/dbraw/zinc/56/68/65/585566865.db2.gz XQVPMHCEFMPUMN-SNVBAGLBSA-N 1 2 246.270 0.217 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)CCS(=O)(=O)CCC ZINC000769975703 585568203 /nfs/dbraw/zinc/56/82/03/585568203.db2.gz IGNHBCYLYQMORD-SNVBAGLBSA-N 1 2 217.334 0.765 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)CCS(=O)(=O)CCC ZINC000769975703 585568204 /nfs/dbraw/zinc/56/82/04/585568204.db2.gz IGNHBCYLYQMORD-SNVBAGLBSA-N 1 2 217.334 0.765 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)Nc1nc(C)c[nH]1 ZINC000771040779 585588317 /nfs/dbraw/zinc/58/83/17/585588317.db2.gz SQFYPLKTHLKOSF-JTQLQIEISA-N 1 2 232.287 0.754 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1nc(C)c[nH]1 ZINC000771040779 585588318 /nfs/dbraw/zinc/58/83/18/585588318.db2.gz SQFYPLKTHLKOSF-JTQLQIEISA-N 1 2 232.287 0.754 20 30 BCEDLO C[C@H](CO)NN=Cc1cccc2[nH+]ccn21 ZINC000771099509 585590437 /nfs/dbraw/zinc/59/04/37/585590437.db2.gz QEIKFWCOMNXUHV-SECBINFHSA-N 1 2 218.260 0.639 20 30 BCEDLO N#CCC(=O)NCc1cccnc1-n1cc[nH+]c1 ZINC000772063568 585607741 /nfs/dbraw/zinc/60/77/41/585607741.db2.gz FMIPQXWDSKUJKW-UHFFFAOYSA-N 1 2 241.254 0.797 20 30 BCEDLO C#C[C@H](C)NC(=O)NCCCCn1cc[nH+]c1 ZINC000773596351 585641388 /nfs/dbraw/zinc/64/13/88/585641388.db2.gz ANERLPNNCBINQS-NSHDSACASA-N 1 2 234.303 0.984 20 30 BCEDLO Cc1ccc(CCC=NOCC(N)=O)c[nH+]1 ZINC000774399151 585657542 /nfs/dbraw/zinc/65/75/42/585657542.db2.gz OJMDFXYRXKGFJL-UHFFFAOYSA-N 1 2 221.260 0.810 20 30 BCEDLO C#C[C@@H](C)NC(=O)c1ccc(-n2cc[nH+]c2)nn1 ZINC000775385275 585676935 /nfs/dbraw/zinc/67/69/35/585676935.db2.gz CJDFLEQTALKGKU-SECBINFHSA-N 1 2 241.254 0.414 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1nccc(N)n1)[C@@H]1CCCO1 ZINC000775805562 585685463 /nfs/dbraw/zinc/68/54/63/585685463.db2.gz GEEMGCDVRNWPBZ-ZJUUUORDSA-N 1 2 232.287 0.329 20 30 BCEDLO C#CCCNC(=O)N[C@@H]1CCn2cc[nH+]c2C1 ZINC000777526045 585714043 /nfs/dbraw/zinc/71/40/43/585714043.db2.gz DLGAFFNIERXHFO-SNVBAGLBSA-N 1 2 232.287 0.520 20 30 BCEDLO C[NH+]1CCN(S(=O)(=O)CC(C)(C)C#N)CC1 ZINC000777815572 585720508 /nfs/dbraw/zinc/72/05/08/585720508.db2.gz ANFQFEICQMJDFP-UHFFFAOYSA-N 1 2 245.348 0.113 20 30 BCEDLO C#CCNC(=O)C[N@H+]1CC[C@H](C)[C@H](F)C1 ZINC000778237208 585729011 /nfs/dbraw/zinc/72/90/11/585729011.db2.gz LANWRRNZKPNYFA-VHSXEESVSA-N 1 2 212.268 0.416 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1CC[C@H](C)[C@H](F)C1 ZINC000778237208 585729012 /nfs/dbraw/zinc/72/90/12/585729012.db2.gz LANWRRNZKPNYFA-VHSXEESVSA-N 1 2 212.268 0.416 20 30 BCEDLO C#CCNC(=O)C[N@H+]1CC[C@H](C)[C@@H](F)C1 ZINC000778237207 585729042 /nfs/dbraw/zinc/72/90/42/585729042.db2.gz LANWRRNZKPNYFA-UWVGGRQHSA-N 1 2 212.268 0.416 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1CC[C@H](C)[C@@H](F)C1 ZINC000778237207 585729043 /nfs/dbraw/zinc/72/90/43/585729043.db2.gz LANWRRNZKPNYFA-UWVGGRQHSA-N 1 2 212.268 0.416 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N[C@@H](C)c1ncon1 ZINC000778409430 585734320 /nfs/dbraw/zinc/73/43/20/585734320.db2.gz MVHYPFBLQNXIAQ-UWVGGRQHSA-N 1 2 248.286 0.344 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N[C@@H](C)c1ncon1 ZINC000778409430 585734321 /nfs/dbraw/zinc/73/43/21/585734321.db2.gz MVHYPFBLQNXIAQ-UWVGGRQHSA-N 1 2 248.286 0.344 20 30 BCEDLO Cc1cc(N[NH+]=Cc2cnc(N)nc2)nc(C)n1 ZINC000781589856 585799853 /nfs/dbraw/zinc/79/98/53/585799853.db2.gz NPWSHOIAWSVZLP-UHFFFAOYSA-N 1 2 243.274 0.912 20 30 BCEDLO C#CCNC(=O)C[N@H+]1C[C@H](C)O[C@@H](C)[C@H]1C ZINC000782618401 585822864 /nfs/dbraw/zinc/82/28/64/585822864.db2.gz BPUPMIXPUUMOIF-AXFHLTTASA-N 1 2 224.304 0.234 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1C[C@H](C)O[C@@H](C)[C@H]1C ZINC000782618401 585822865 /nfs/dbraw/zinc/82/28/65/585822865.db2.gz BPUPMIXPUUMOIF-AXFHLTTASA-N 1 2 224.304 0.234 20 30 BCEDLO C[C@@]1(C#N)CCC[N@H+](Cn2cnnc2)C1 ZINC000784015467 585847022 /nfs/dbraw/zinc/84/70/22/585847022.db2.gz XQPYARCGEBLQHW-JTQLQIEISA-N 1 2 205.265 0.861 20 30 BCEDLO C[C@@]1(C#N)CCC[N@@H+](Cn2cnnc2)C1 ZINC000784015467 585847023 /nfs/dbraw/zinc/84/70/23/585847023.db2.gz XQPYARCGEBLQHW-JTQLQIEISA-N 1 2 205.265 0.861 20 30 BCEDLO C#CCOCCNC(=O)c1ccc2[nH+]ccn2c1 ZINC000784600375 585864409 /nfs/dbraw/zinc/86/44/09/585864409.db2.gz MDSGIGVUIGLFSP-UHFFFAOYSA-N 1 2 243.266 0.714 20 30 BCEDLO C#C[C@H]([NH2+][C@H](C)c1nnnn1C)[C@H]1CCCO1 ZINC000787301539 585906668 /nfs/dbraw/zinc/90/66/68/585906668.db2.gz BOTMQFLKFGWVFQ-KXUCPTDWSA-N 1 2 235.291 0.042 20 30 BCEDLO Cn1cc[nH+]c1NN=Cc1ccccc1C(N)=O ZINC000790306230 585963291 /nfs/dbraw/zinc/96/32/91/585963291.db2.gz SXCWNLWDCZTIRC-UHFFFAOYSA-N 1 2 243.270 0.965 20 30 BCEDLO COCCn1cc(C=NNc2[nH+]ccn2C)cn1 ZINC000790303839 585963343 /nfs/dbraw/zinc/96/33/43/585963343.db2.gz YHKWEXUXGCIFFY-UHFFFAOYSA-N 1 2 248.290 0.709 20 30 BCEDLO COCCCN[NH+]=Cc1c(N)ncnc1OC ZINC000794546017 586043551 /nfs/dbraw/zinc/04/35/51/586043551.db2.gz TUYMTJSIHBWNDM-UHFFFAOYSA-N 1 2 239.279 0.027 20 30 BCEDLO CC(=NNc1[nH+]ccn1C)c1cn[nH]c1 ZINC000794858996 586051621 /nfs/dbraw/zinc/05/16/21/586051621.db2.gz DENVPSNKCJUPGU-UHFFFAOYSA-N 1 2 204.237 0.979 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)Nc1nccn1C ZINC000839864804 586152567 /nfs/dbraw/zinc/15/25/67/586152567.db2.gz KLQGUUAUMHNSIN-JTQLQIEISA-N 1 2 232.287 0.456 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1nccn1C ZINC000839864804 586152568 /nfs/dbraw/zinc/15/25/68/586152568.db2.gz KLQGUUAUMHNSIN-JTQLQIEISA-N 1 2 232.287 0.456 20 30 BCEDLO C=CCN1CC[C@@H]([N@H+]2CCN(C)[C@H](C)C2)C1=O ZINC000799148439 586161881 /nfs/dbraw/zinc/16/18/81/586161881.db2.gz SMQGPNJFCCVCBN-VXGBXAGGSA-N 1 2 237.347 0.409 20 30 BCEDLO C=CCN1CC[C@@H]([N@@H+]2CCN(C)[C@H](C)C2)C1=O ZINC000799148439 586161883 /nfs/dbraw/zinc/16/18/83/586161883.db2.gz SMQGPNJFCCVCBN-VXGBXAGGSA-N 1 2 237.347 0.409 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1CC[S@](=O)[C@H](C)[C@H]1C ZINC000801922346 586277558 /nfs/dbraw/zinc/27/75/58/586277558.db2.gz IRLJOOXJJQTFMY-IIHVQRNFSA-N 1 2 244.360 0.756 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1CC[S@](=O)[C@H](C)[C@H]1C ZINC000801922346 586277560 /nfs/dbraw/zinc/27/75/60/586277560.db2.gz IRLJOOXJJQTFMY-IIHVQRNFSA-N 1 2 244.360 0.756 20 30 BCEDLO C[C@@H](C#N)OCC[N@@H+]1CC(=O)N(C)C[C@@H]1C ZINC000801947645 586282322 /nfs/dbraw/zinc/28/23/22/586282322.db2.gz YJJQJMJOUYCTRC-UWVGGRQHSA-N 1 2 225.292 0.078 20 30 BCEDLO C[C@@H](C#N)OCC[N@H+]1CC(=O)N(C)C[C@@H]1C ZINC000801947645 586282324 /nfs/dbraw/zinc/28/23/24/586282324.db2.gz YJJQJMJOUYCTRC-UWVGGRQHSA-N 1 2 225.292 0.078 20 30 BCEDLO C[C@@H](C#N)OCC[N@@H+]1CC[S@@](=O)C[C@H](C)C1 ZINC000801950797 586282623 /nfs/dbraw/zinc/28/26/23/586282623.db2.gz NZAXVOGZGJFHDI-OHUAYANFSA-N 1 2 244.360 0.615 20 30 BCEDLO C[C@@H](C#N)OCC[N@H+]1CC[S@@](=O)C[C@H](C)C1 ZINC000801950797 586282624 /nfs/dbraw/zinc/28/26/24/586282624.db2.gz NZAXVOGZGJFHDI-OHUAYANFSA-N 1 2 244.360 0.615 20 30 BCEDLO C[C@@H](C#N)OCC[N@H+]1CC(=O)N(C)[C@H](C)C1 ZINC000801954225 586283910 /nfs/dbraw/zinc/28/39/10/586283910.db2.gz CDTANLXUNQKUMJ-ZJUUUORDSA-N 1 2 225.292 0.078 20 30 BCEDLO C[C@@H](C#N)OCC[N@@H+]1CC(=O)N(C)[C@H](C)C1 ZINC000801954225 586283912 /nfs/dbraw/zinc/28/39/12/586283912.db2.gz CDTANLXUNQKUMJ-ZJUUUORDSA-N 1 2 225.292 0.078 20 30 BCEDLO CC#CC(=O)N[C@H]1CCc2c[nH+]cn2C1 ZINC000804334407 586391814 /nfs/dbraw/zinc/39/18/14/586391814.db2.gz GAELBKOWKUSDEZ-VIFPVBQESA-N 1 2 203.245 0.337 20 30 BCEDLO C=C(C)C[N@@H+](C)CN1C[C@@H](C(=O)OC)OC1=O ZINC000840042683 586392167 /nfs/dbraw/zinc/39/21/67/586392167.db2.gz PDYFCYXIBPXYLL-VIFPVBQESA-N 1 2 242.275 0.446 20 30 BCEDLO C=C(C)C[N@H+](C)CN1C[C@@H](C(=O)OC)OC1=O ZINC000840042683 586392171 /nfs/dbraw/zinc/39/21/71/586392171.db2.gz PDYFCYXIBPXYLL-VIFPVBQESA-N 1 2 242.275 0.446 20 30 BCEDLO Cc1cc(C[N@H+](C)C[C@H](O)CC#N)no1 ZINC000809571969 586506893 /nfs/dbraw/zinc/50/68/93/586506893.db2.gz FPZRELWOZXDAHO-SNVBAGLBSA-N 1 2 209.249 0.689 20 30 BCEDLO Cc1cc(C[N@@H+](C)C[C@H](O)CC#N)no1 ZINC000809571969 586506894 /nfs/dbraw/zinc/50/68/94/586506894.db2.gz FPZRELWOZXDAHO-SNVBAGLBSA-N 1 2 209.249 0.689 20 30 BCEDLO Cc1nc([C@H]2CCC[N@H+](C[C@H](O)CC#N)C2)n[nH]1 ZINC000809578852 586508038 /nfs/dbraw/zinc/50/80/38/586508038.db2.gz SIYBZHKLSIXUIM-WDEREUQCSA-N 1 2 249.318 0.567 20 30 BCEDLO CON=CC(=O)N[C@@H](C)Cn1cc[nH+]c1 ZINC000809605835 586509149 /nfs/dbraw/zinc/50/91/49/586509149.db2.gz PCCNTOJERDNFRL-QMMMGPOBSA-N 1 2 210.237 0.020 20 30 BCEDLO CON=CC(=O)Nc1ccc2[nH+]ccn2c1 ZINC000809678684 586511749 /nfs/dbraw/zinc/51/17/49/586511749.db2.gz LFMYURCMGZMAML-UHFFFAOYSA-N 1 2 218.216 0.905 20 30 BCEDLO Cn1nncc1CO[NH+]=C(N)c1ccc(F)cc1 ZINC000809993917 586529386 /nfs/dbraw/zinc/52/93/86/586529386.db2.gz UHGRHFPWWUATFW-UHFFFAOYSA-N 1 2 249.249 0.791 20 30 BCEDLO C#CCNC(=S)N[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000811712642 586566224 /nfs/dbraw/zinc/56/62/24/586566224.db2.gz DGWRTUHNCAMRNL-QMMMGPOBSA-N 1 2 234.328 0.364 20 30 BCEDLO C#CCNC(=S)N[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000811712642 586566225 /nfs/dbraw/zinc/56/62/25/586566225.db2.gz DGWRTUHNCAMRNL-QMMMGPOBSA-N 1 2 234.328 0.364 20 30 BCEDLO C#C[C@@H](C)NC(=O)NCC[N@@H+]1CCO[C@@H](C)C1 ZINC000812020954 586569569 /nfs/dbraw/zinc/56/95/69/586569569.db2.gz POBJNFIJSWWZTD-MNOVXSKESA-N 1 2 239.319 0.028 20 30 BCEDLO C#C[C@@H](C)NC(=O)NCC[N@H+]1CCO[C@@H](C)C1 ZINC000812020954 586569570 /nfs/dbraw/zinc/56/95/70/586569570.db2.gz POBJNFIJSWWZTD-MNOVXSKESA-N 1 2 239.319 0.028 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)CCCC#N)CC1 ZINC000812484353 586578074 /nfs/dbraw/zinc/57/80/74/586578074.db2.gz AQXHBJGMQRRHOV-UHFFFAOYSA-N 1 2 219.288 0.458 20 30 BCEDLO CCOCC[NH+]1CC(OC(=O)CCCC#N)C1 ZINC000813087489 586591249 /nfs/dbraw/zinc/59/12/49/586591249.db2.gz XCZKTSJWCMNIID-UHFFFAOYSA-N 1 2 240.303 0.944 20 30 BCEDLO COCCCN[NH+]=Cc1cn(C)[nH]c1=O ZINC000814229627 586618615 /nfs/dbraw/zinc/61/86/15/586618615.db2.gz BPPXDFACVVAICX-UHFFFAOYSA-N 1 2 212.253 0.086 20 30 BCEDLO C[N@H+](CC(=O)NCCC#N)CC(C)(C)C#N ZINC000814669810 586628123 /nfs/dbraw/zinc/62/81/23/586628123.db2.gz IVYPFQLTLJXUSB-UHFFFAOYSA-N 1 2 222.292 0.498 20 30 BCEDLO C[N@@H+](CC(=O)NCCC#N)CC(C)(C)C#N ZINC000814669810 586628125 /nfs/dbraw/zinc/62/81/25/586628125.db2.gz IVYPFQLTLJXUSB-UHFFFAOYSA-N 1 2 222.292 0.498 20 30 BCEDLO COc1cccc(N[NH+]=Cc2cnn(C)c2N)n1 ZINC000814900540 586646158 /nfs/dbraw/zinc/64/61/58/586646158.db2.gz XVSFMKZZYHDZBE-UHFFFAOYSA-N 1 2 246.274 0.852 20 30 BCEDLO c1cn(-c2ccc(N=NC3COC3)nn2)c[nH+]1 ZINC000814914671 586649995 /nfs/dbraw/zinc/64/99/95/586649995.db2.gz FYRQQWZQQWBGBI-UHFFFAOYSA-N 1 2 230.231 0.460 20 30 BCEDLO CC(=[NH+]Nc1cnnn1C)c1ccc(N)nc1 ZINC000814980896 586663156 /nfs/dbraw/zinc/66/31/56/586663156.db2.gz OGYGHKZLTFRAKP-UHFFFAOYSA-N 1 2 231.263 0.628 20 30 BCEDLO C=CCOCC[N@@H+](CC)CCS(C)(=O)=O ZINC000815075549 586665135 /nfs/dbraw/zinc/66/51/35/586665135.db2.gz AMWUHJZPZORLIT-UHFFFAOYSA-N 1 2 235.349 0.556 20 30 BCEDLO C=CCOCC[N@H+](CC)CCS(C)(=O)=O ZINC000815075549 586665137 /nfs/dbraw/zinc/66/51/37/586665137.db2.gz AMWUHJZPZORLIT-UHFFFAOYSA-N 1 2 235.349 0.556 20 30 BCEDLO C=CCOCC[N@@H+](CCS(C)(=O)=O)C1CC1 ZINC000815076835 586665224 /nfs/dbraw/zinc/66/52/24/586665224.db2.gz YIZOCBAJMXDRDD-UHFFFAOYSA-N 1 2 247.360 0.698 20 30 BCEDLO C=CCOCC[N@H+](CCS(C)(=O)=O)C1CC1 ZINC000815076835 586665226 /nfs/dbraw/zinc/66/52/26/586665226.db2.gz YIZOCBAJMXDRDD-UHFFFAOYSA-N 1 2 247.360 0.698 20 30 BCEDLO N#CC1(CC(=O)OCC[NH+]2CCOCC2)CC1 ZINC000815415884 586683374 /nfs/dbraw/zinc/68/33/74/586683374.db2.gz GVYLYBSCNYEMIS-UHFFFAOYSA-N 1 2 238.287 0.556 20 30 BCEDLO C#CCOCCC(=O)NCc1c[nH+]ccc1OC ZINC000817086646 586781231 /nfs/dbraw/zinc/78/12/31/586781231.db2.gz SMGPQEYLZNXDBV-UHFFFAOYSA-N 1 2 248.282 0.746 20 30 BCEDLO CC(C)(C)S(=O)(=O)CC[NH2+]CCC#N ZINC000819059563 586928201 /nfs/dbraw/zinc/92/82/01/586928201.db2.gz AKUGJTDTEWBUMT-UHFFFAOYSA-N 1 2 218.322 0.703 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)/C=C/[C@@H]2CCCO2)CC1 ZINC000819280259 586947707 /nfs/dbraw/zinc/94/77/07/586947707.db2.gz ZQIIHWLCSGXGGA-GFUIURDCSA-N 1 2 248.326 0.499 20 30 BCEDLO C[N@H+](CCC#N)C[C@@H](O)CNOCC1CC1 ZINC000819329562 586952603 /nfs/dbraw/zinc/95/26/03/586952603.db2.gz IKCRJBOCQMNLRI-NSHDSACASA-N 1 2 227.308 0.124 20 30 BCEDLO C[N@@H+](CCC#N)C[C@@H](O)CNOCC1CC1 ZINC000819329562 586952604 /nfs/dbraw/zinc/95/26/04/586952604.db2.gz IKCRJBOCQMNLRI-NSHDSACASA-N 1 2 227.308 0.124 20 30 BCEDLO CS(=O)(=O)CC[NH2+]CC1(C#N)CCC1 ZINC000819376603 586958448 /nfs/dbraw/zinc/95/84/48/586958448.db2.gz DBBLEIAHTAZJAF-UHFFFAOYSA-N 1 2 216.306 0.314 20 30 BCEDLO CON(C)C(=O)C[NH2+]C[C@@H](C#N)CCC#N ZINC000819372429 586958536 /nfs/dbraw/zinc/95/85/36/586958536.db2.gz CCBGCVYKMNAFFO-SECBINFHSA-N 1 2 224.264 0.039 20 30 BCEDLO CC(C)n1c[nH+]cc1C=NN1CN=NC1=O ZINC000819812003 586997173 /nfs/dbraw/zinc/99/71/73/586997173.db2.gz HQKZDFGIXZCDHZ-UHFFFAOYSA-N 1 2 220.236 0.643 20 30 BCEDLO CC(C)n1c[nH+]cc1C=NNC[C@@H](C)O ZINC000819813652 586997948 /nfs/dbraw/zinc/99/79/48/586997948.db2.gz QMHSWOLVGUGTPQ-SECBINFHSA-N 1 2 210.281 0.768 20 30 BCEDLO CC(C)n1c[nH+]cc1C=NN1C(=O)CNC1=O ZINC000819813237 586997991 /nfs/dbraw/zinc/99/79/91/586997991.db2.gz UTUFJPOQIJSEHB-UHFFFAOYSA-N 1 2 235.247 0.350 20 30 BCEDLO C#CCN(CC#CC)C(=O)Cc1[nH]cc(CC)[nH+]1 ZINC000820317373 587043014 /nfs/dbraw/zinc/04/30/14/587043014.db2.gz CFFXDIJLBLHJLB-UHFFFAOYSA-N 1 2 243.310 1.000 20 30 BCEDLO C#C[C@H](C)NC(=O)NCCc1cn(C)c[nH+]1 ZINC000820400387 587045518 /nfs/dbraw/zinc/04/55/18/587045518.db2.gz NBPPKRWHYUPXOD-VIFPVBQESA-N 1 2 220.276 0.284 20 30 BCEDLO C=CCC[C@H](CO)NC(=O)/C=C/c1cn(C)c[nH+]1 ZINC000821969746 587148522 /nfs/dbraw/zinc/14/85/22/587148522.db2.gz CINBMEVNYHLVID-NNNHXZLVSA-N 1 2 249.314 0.877 20 30 BCEDLO C#CCN(C)C(=O)[C@@H]1C[C@H]1c1c[nH+]c[nH]1 ZINC000822370433 587164481 /nfs/dbraw/zinc/16/44/81/587164481.db2.gz KWOSIKAPUJZJQQ-RKDXNWHRSA-N 1 2 203.245 0.605 20 30 BCEDLO C#CCN(C)C(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1 ZINC000822370433 587164482 /nfs/dbraw/zinc/16/44/82/587164482.db2.gz KWOSIKAPUJZJQQ-RKDXNWHRSA-N 1 2 203.245 0.605 20 30 BCEDLO C#CCC[C@@H](O)CNC(=O)Cc1[nH]cc(CC)[nH+]1 ZINC000822680535 587180763 /nfs/dbraw/zinc/18/07/63/587180763.db2.gz SIQNRNQRPZDKED-LLVKDONJSA-N 1 2 249.314 0.405 20 30 BCEDLO C=CCCc1noc([C@@H]([NH3+])CC(=O)OC)n1 ZINC000823263880 587212138 /nfs/dbraw/zinc/21/21/38/587212138.db2.gz MQDYWMQOLWDQNT-ZETCQYMHSA-N 1 2 225.248 0.751 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@H](CCC)OC)CC1 ZINC000823305645 587215274 /nfs/dbraw/zinc/21/52/74/587215274.db2.gz LPCVGFHQPLFVLR-LBPRGKRZSA-N 1 2 238.331 0.579 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)CSC2CC2)CC1 ZINC000823305836 587215351 /nfs/dbraw/zinc/21/53/51/587215351.db2.gz NAACPTZRTRJRQW-UHFFFAOYSA-N 1 2 238.356 0.659 20 30 BCEDLO C=CCONC(=O)[C@@H]1C[C@H]1c1c[nH+]c[nH]1 ZINC000823421058 587221412 /nfs/dbraw/zinc/22/14/12/587221412.db2.gz KGBZSTNTJCYZNY-HTQZYQBOSA-N 1 2 207.233 0.747 20 30 BCEDLO C=CCONC(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1 ZINC000823421058 587221413 /nfs/dbraw/zinc/22/14/13/587221413.db2.gz KGBZSTNTJCYZNY-HTQZYQBOSA-N 1 2 207.233 0.747 20 30 BCEDLO C#C[C@H]1COCCN1C(=O)[C@@H]1C[C@H]1c1c[nH+]c[nH]1 ZINC000823541801 587230635 /nfs/dbraw/zinc/23/06/35/587230635.db2.gz SCPJTRDWSYQLTM-HBNTYKKESA-N 1 2 245.282 0.374 20 30 BCEDLO C#C[C@H]1COCCN1C(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1 ZINC000823541801 587230637 /nfs/dbraw/zinc/23/06/37/587230637.db2.gz SCPJTRDWSYQLTM-HBNTYKKESA-N 1 2 245.282 0.374 20 30 BCEDLO C#C[C@H]1COCCN1C(=O)Cc1[nH]cc(CC)[nH+]1 ZINC000823541498 587230827 /nfs/dbraw/zinc/23/08/27/587230827.db2.gz MXUCFSRMFLPSBT-NSHDSACASA-N 1 2 247.298 0.375 20 30 BCEDLO C#C[C@H]([NH2+]Cc1nccnc1OC)[C@@H]1CCCO1 ZINC000824195687 587259952 /nfs/dbraw/zinc/25/99/52/587259952.db2.gz JKLOICDGSQFJMK-JQWIXIFHSA-N 1 2 247.298 0.756 20 30 BCEDLO C[N@H+](CCC#N)Cc1ccnc(-c2nn[nH]n2)c1 ZINC000825915409 587345099 /nfs/dbraw/zinc/34/50/99/587345099.db2.gz YZNYYQAQZGWLQM-UHFFFAOYSA-N 1 2 243.274 0.607 20 30 BCEDLO C[N@@H+](CCC#N)Cc1ccnc(-c2nn[nH]n2)c1 ZINC000825915409 587345101 /nfs/dbraw/zinc/34/51/01/587345101.db2.gz YZNYYQAQZGWLQM-UHFFFAOYSA-N 1 2 243.274 0.607 20 30 BCEDLO C=C[C@H](O)C(=O)NC[C@@H]1c2ccccc2C[N@H+]1C ZINC000826696585 587359244 /nfs/dbraw/zinc/35/92/44/587359244.db2.gz ONELNJCDVIQYPT-OLZOCXBDSA-N 1 2 246.310 0.836 20 30 BCEDLO C=C[C@H](O)C(=O)NC[C@@H]1c2ccccc2C[N@@H+]1C ZINC000826696585 587359245 /nfs/dbraw/zinc/35/92/45/587359245.db2.gz ONELNJCDVIQYPT-OLZOCXBDSA-N 1 2 246.310 0.836 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)CCc2ccon2)CC1 ZINC000827519390 587385697 /nfs/dbraw/zinc/38/56/97/587385697.db2.gz MINKMIVWVQSECW-UHFFFAOYSA-N 1 2 247.298 0.385 20 30 BCEDLO C#Cc1cnc(NCC[N@@H+]2CCO[C@H](C)C2)nc1 ZINC000827527255 587385961 /nfs/dbraw/zinc/38/59/61/587385961.db2.gz ZPKSDODHUAWXCU-LLVKDONJSA-N 1 2 246.314 0.591 20 30 BCEDLO C#Cc1cnc(NCC[N@H+]2CCO[C@H](C)C2)nc1 ZINC000827527255 587385963 /nfs/dbraw/zinc/38/59/63/587385963.db2.gz ZPKSDODHUAWXCU-LLVKDONJSA-N 1 2 246.314 0.591 20 30 BCEDLO C=C(C)[C@@H](CO)[N@H+]1CCO[C@@H](C(=O)OCC)C1 ZINC000827878068 587407060 /nfs/dbraw/zinc/40/70/60/587407060.db2.gz MHWDZBAQKBYHKP-GHMZBOCLSA-N 1 2 243.303 0.187 20 30 BCEDLO C=C(C)[C@@H](CO)[N@@H+]1CCO[C@@H](C(=O)OCC)C1 ZINC000827878068 587407061 /nfs/dbraw/zinc/40/70/61/587407061.db2.gz MHWDZBAQKBYHKP-GHMZBOCLSA-N 1 2 243.303 0.187 20 30 BCEDLO C=CCN1CC[C@H]([N@H+](C)CC[S@](C)=O)C1=O ZINC000828457536 587443625 /nfs/dbraw/zinc/44/36/25/587443625.db2.gz ULKAJABBWHBVSI-QFYYESIMSA-N 1 2 244.360 0.084 20 30 BCEDLO C=CCN1CC[C@H]([N@@H+](C)CC[S@](C)=O)C1=O ZINC000828457536 587443626 /nfs/dbraw/zinc/44/36/26/587443626.db2.gz ULKAJABBWHBVSI-QFYYESIMSA-N 1 2 244.360 0.084 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1cnn[nH]1)[C@H]1CCCO1 ZINC000828954661 587475377 /nfs/dbraw/zinc/47/53/77/587475377.db2.gz WBJTTYHNIALWOB-NXEZZACHSA-N 1 2 206.249 0.075 20 30 BCEDLO C#CC1(F)CN(C(=O)/C=C/c2cn(C)c[nH+]2)C1 ZINC000829324295 587492937 /nfs/dbraw/zinc/49/29/37/587492937.db2.gz HDZVFBXNLJATGK-SNAWJCMRSA-N 1 2 233.246 0.617 20 30 BCEDLO C[C@@H](CC#N)C(=O)Nc1cc2n(n1)CC[N@H+](C)C2 ZINC000829391792 587495422 /nfs/dbraw/zinc/49/54/22/587495422.db2.gz VYRXNEDDTMTGFL-VIFPVBQESA-N 1 2 247.302 0.817 20 30 BCEDLO C[C@@H](CC#N)C(=O)Nc1cc2n(n1)CC[N@@H+](C)C2 ZINC000829391792 587495424 /nfs/dbraw/zinc/49/54/24/587495424.db2.gz VYRXNEDDTMTGFL-VIFPVBQESA-N 1 2 247.302 0.817 20 30 BCEDLO C#CC[C@@H]1CCC[N@@H+](Cc2n[nH]c(=O)[nH]2)C1 ZINC000829811009 587518835 /nfs/dbraw/zinc/51/88/35/587518835.db2.gz XTOZGIJFMUIETQ-SECBINFHSA-N 1 2 220.276 0.746 20 30 BCEDLO C#CC[C@@H]1CCC[N@H+](Cc2n[nH]c(=O)[nH]2)C1 ZINC000829811009 587518836 /nfs/dbraw/zinc/51/88/36/587518836.db2.gz XTOZGIJFMUIETQ-SECBINFHSA-N 1 2 220.276 0.746 20 30 BCEDLO C#CC1CC[NH+](Cc2nnn(C)n2)CC1 ZINC000830345700 587546949 /nfs/dbraw/zinc/54/69/49/587546949.db2.gz NRMJGKYSOWTDQD-UHFFFAOYSA-N 1 2 205.265 0.055 20 30 BCEDLO N#Cc1nc(NC(=O)C[C@H]([NH3+])C2CC2)[nH]c1C#N ZINC000831769516 587630615 /nfs/dbraw/zinc/63/06/15/587630615.db2.gz PKFSDLCTYJASLH-ZETCQYMHSA-N 1 2 244.258 0.219 20 30 BCEDLO CC[C@H](CC#N)NC(=O)Cc1[nH]cc[nH+]1 ZINC000832211571 587650742 /nfs/dbraw/zinc/65/07/42/587650742.db2.gz CLEDSOQTGZTTBH-MRVPVSSYSA-N 1 2 206.249 0.761 20 30 BCEDLO C#C[C@@H](C)NC(=O)[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000832425715 587659359 /nfs/dbraw/zinc/65/93/59/587659359.db2.gz QMEQBBNYJIMJMR-RKDXNWHRSA-N 1 2 217.272 0.653 20 30 BCEDLO C#C[C@@H](C)NC(=O)[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000832425715 587659360 /nfs/dbraw/zinc/65/93/60/587659360.db2.gz QMEQBBNYJIMJMR-RKDXNWHRSA-N 1 2 217.272 0.653 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000834552267 587759376 /nfs/dbraw/zinc/75/93/76/587759376.db2.gz HKLWTOGRRLNFCG-UWVGGRQHSA-N 1 2 231.299 0.995 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000834552267 587759377 /nfs/dbraw/zinc/75/93/77/587759377.db2.gz HKLWTOGRRLNFCG-UWVGGRQHSA-N 1 2 231.299 0.995 20 30 BCEDLO C[C@@H](N[NH+]=Cc1cnc(N)nc1)C(F)(F)F ZINC000834998919 587776620 /nfs/dbraw/zinc/77/66/20/587776620.db2.gz YUEFOUPRRGKAHU-RXMQYKEDSA-N 1 2 233.197 0.933 20 30 BCEDLO C[C@@H]1C[N@H+](CCNC(=O)C#CC2CC2)CCO1 ZINC000837383637 587870146 /nfs/dbraw/zinc/87/01/46/587870146.db2.gz ONTFGOGFXCXEJD-LLVKDONJSA-N 1 2 236.315 0.237 20 30 BCEDLO C[C@@H]1C[N@@H+](CCNC(=O)C#CC2CC2)CCO1 ZINC000837383637 587870147 /nfs/dbraw/zinc/87/01/47/587870147.db2.gz ONTFGOGFXCXEJD-LLVKDONJSA-N 1 2 236.315 0.237 20 30 BCEDLO CC#CCO[NH+]=C(N)COC[C@@H]1CCOC1 ZINC000842662111 588050503 /nfs/dbraw/zinc/05/05/03/588050503.db2.gz QXDADIMYIJHDBH-SNVBAGLBSA-N 1 2 226.276 0.561 20 30 BCEDLO C#CCCCO[NH+]=C(N)COC[C@@H]1CCOC1 ZINC000842660713 588050544 /nfs/dbraw/zinc/05/05/44/588050544.db2.gz JQTWLLKMGICPJD-LLVKDONJSA-N 1 2 240.303 0.951 20 30 BCEDLO N#CCC[NH2+][C@H]1COc2ccccc2[C@@H]1O ZINC000843118451 588083115 /nfs/dbraw/zinc/08/31/15/588083115.db2.gz ZFFMBQSDADDYHD-JQWIXIFHSA-N 1 2 218.256 0.984 20 30 BCEDLO C[C@@H]1CC(NC(=O)[C@H]2CCc3c[nH+]cn3C2)=NO1 ZINC000844136787 588169684 /nfs/dbraw/zinc/16/96/84/588169684.db2.gz IUKSGCHQMADISE-BDAKNGLRSA-N 1 2 248.286 0.684 20 30 BCEDLO C=C[C@H](C)ONC(=O)NCC[NH+]1CCOCC1 ZINC000844281651 588180142 /nfs/dbraw/zinc/18/01/42/588180142.db2.gz ONGWTPHKUXSENF-JTQLQIEISA-N 1 2 243.307 0.124 20 30 BCEDLO CC[C@H]1C[N@H+](CC(=O)NCCC#N)[C@@H](C)CO1 ZINC000844390542 588188675 /nfs/dbraw/zinc/18/86/75/588188675.db2.gz XXLXDVXOBYWISB-QWRGUYRKSA-N 1 2 239.319 0.516 20 30 BCEDLO CC[C@H]1C[N@@H+](CC(=O)NCCC#N)[C@@H](C)CO1 ZINC000844390542 588188677 /nfs/dbraw/zinc/18/86/77/588188677.db2.gz XXLXDVXOBYWISB-QWRGUYRKSA-N 1 2 239.319 0.516 20 30 BCEDLO C#CCNC(=O)C[N@H+]1C[C@@H](C)OCC12CCC2 ZINC000844423700 588191645 /nfs/dbraw/zinc/19/16/45/588191645.db2.gz WBYKHNLKQFIFLS-LLVKDONJSA-N 1 2 236.315 0.379 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1C[C@@H](C)OCC12CCC2 ZINC000844423700 588191646 /nfs/dbraw/zinc/19/16/46/588191646.db2.gz WBYKHNLKQFIFLS-LLVKDONJSA-N 1 2 236.315 0.379 20 30 BCEDLO CC(C)[C@H](F)C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000844527169 588200728 /nfs/dbraw/zinc/20/07/28/588200728.db2.gz MFHPVDDPEGHANW-GXSJLCMTSA-N 1 2 229.299 0.941 20 30 BCEDLO COC/C(C)=C\C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000844526529 588200972 /nfs/dbraw/zinc/20/09/72/588200972.db2.gz GHQZGEVZWXDHBI-GYGFLDJKSA-N 1 2 239.319 0.539 20 30 BCEDLO C[C@]1(C#N)CCCN(C(=O)[C@H](O)c2c[nH+]c[nH]2)C1 ZINC000867363199 588213084 /nfs/dbraw/zinc/21/30/84/588213084.db2.gz MDWMDJPZYIERIH-ZYHUDNBSSA-N 1 2 248.286 0.595 20 30 BCEDLO C=C[C@H](C)ONC(=O)N1CCn2c[nH+]cc2C1 ZINC000845617696 588236621 /nfs/dbraw/zinc/23/66/21/588236621.db2.gz GGGROIVBBSFIIB-VIFPVBQESA-N 1 2 236.275 0.914 20 30 BCEDLO C=C[C@H](C)ONC(=O)NCCc1cn(C)c[nH+]1 ZINC000845620224 588236943 /nfs/dbraw/zinc/23/69/43/588236943.db2.gz PXPVPMFZMORBEY-VIFPVBQESA-N 1 2 238.291 0.768 20 30 BCEDLO C=C[C@H](C)ONC(=O)CN1CC[NH+](CC)CC1 ZINC000846545512 588273725 /nfs/dbraw/zinc/27/37/25/588273725.db2.gz HBXPKTBPOHBCSL-NSHDSACASA-N 1 2 241.335 0.246 20 30 BCEDLO C=C[C@H](C)ONC(=O)CCc1[nH]cc[nH+]1 ZINC000846553362 588276375 /nfs/dbraw/zinc/27/63/75/588276375.db2.gz BQZBZEHHRAGIFK-QMMMGPOBSA-N 1 2 209.249 0.965 20 30 BCEDLO C#CC[N@H+](CC#CC)C[C@@H]1CN(CC)C(=O)O1 ZINC000846806989 588290151 /nfs/dbraw/zinc/29/01/51/588290151.db2.gz SMPJEYHKXKARPF-GFCCVEGCSA-N 1 2 234.299 0.786 20 30 BCEDLO C#CC[N@@H+](CC#CC)C[C@@H]1CN(CC)C(=O)O1 ZINC000846806989 588290152 /nfs/dbraw/zinc/29/01/52/588290152.db2.gz SMPJEYHKXKARPF-GFCCVEGCSA-N 1 2 234.299 0.786 20 30 BCEDLO C#C[C@H]([NH2+][C@@H](C)c1nccc(N)n1)[C@@H]1CCCO1 ZINC000846860203 588293605 /nfs/dbraw/zinc/29/36/05/588293605.db2.gz HQUIAIKIQHWYBQ-DCAQKATOSA-N 1 2 246.314 0.890 20 30 BCEDLO C#C[C@@H]1CCC[N@@H+](Cc2nncn2C)C1 ZINC000847021368 588302513 /nfs/dbraw/zinc/30/25/13/588302513.db2.gz KEOKUYNRFPSIAQ-SNVBAGLBSA-N 1 2 204.277 0.660 20 30 BCEDLO C#C[C@@H]1CCC[N@H+](Cc2nncn2C)C1 ZINC000847021368 588302514 /nfs/dbraw/zinc/30/25/14/588302514.db2.gz KEOKUYNRFPSIAQ-SNVBAGLBSA-N 1 2 204.277 0.660 20 30 BCEDLO C#C[C@@H]1CCC[N@@H+](Cc2ncnn2C)C1 ZINC000847025271 588303497 /nfs/dbraw/zinc/30/34/97/588303497.db2.gz NJXVLAJECSTTLH-SNVBAGLBSA-N 1 2 204.277 0.660 20 30 BCEDLO C#C[C@@H]1CCC[N@H+](Cc2ncnn2C)C1 ZINC000847025271 588303498 /nfs/dbraw/zinc/30/34/98/588303498.db2.gz NJXVLAJECSTTLH-SNVBAGLBSA-N 1 2 204.277 0.660 20 30 BCEDLO C#C[C@@H]1CCC[N@@H+](Cc2nnnn2C)C1 ZINC000847026468 588304001 /nfs/dbraw/zinc/30/40/01/588304001.db2.gz ZJFXQXJPBRKSBJ-SECBINFHSA-N 1 2 205.265 0.055 20 30 BCEDLO C#C[C@@H]1CCC[N@H+](Cc2nnnn2C)C1 ZINC000847026468 588304002 /nfs/dbraw/zinc/30/40/02/588304002.db2.gz ZJFXQXJPBRKSBJ-SECBINFHSA-N 1 2 205.265 0.055 20 30 BCEDLO Cc1noc(C[N@@H+](C)CCO[C@H](C)C#N)n1 ZINC000847088877 588306190 /nfs/dbraw/zinc/30/61/90/588306190.db2.gz ZURHEXKZZDCHPX-MRVPVSSYSA-N 1 2 224.264 0.739 20 30 BCEDLO Cc1noc(C[N@H+](C)CCO[C@H](C)C#N)n1 ZINC000847088877 588306191 /nfs/dbraw/zinc/30/61/91/588306191.db2.gz ZURHEXKZZDCHPX-MRVPVSSYSA-N 1 2 224.264 0.739 20 30 BCEDLO C#C[C@@H]1CCCN(C(=O)NCc2c[nH+]cn2C)C1 ZINC000847373515 588311961 /nfs/dbraw/zinc/31/19/61/588311961.db2.gz KNZADVIAPXZUGU-LLVKDONJSA-N 1 2 246.314 0.975 20 30 BCEDLO C#C[C@@H](C)NC(=O)[C@@H](C)Cc1c[nH+]c[nH]1 ZINC000847760294 588329448 /nfs/dbraw/zinc/32/94/48/588329448.db2.gz HXPBQENKACKLMA-DTWKUNHWSA-N 1 2 205.261 0.726 20 30 BCEDLO C#C[C@@H](C)NC(=O)[C@@H](C)Cc1c[nH]c[nH+]1 ZINC000847760294 588329450 /nfs/dbraw/zinc/32/94/50/588329450.db2.gz HXPBQENKACKLMA-DTWKUNHWSA-N 1 2 205.261 0.726 20 30 BCEDLO C#CCC[C@@H](O)CNC(=O)[C@@H](C)Cc1c[nH+]c[nH]1 ZINC000848035543 588348934 /nfs/dbraw/zinc/34/89/34/588348934.db2.gz XVKWTPQLETWREP-CMPLNLGQSA-N 1 2 249.314 0.479 20 30 BCEDLO C#CCC[C@@H](O)CNC(=O)[C@@H](C)Cc1c[nH]c[nH+]1 ZINC000848035543 588348935 /nfs/dbraw/zinc/34/89/35/588348935.db2.gz XVKWTPQLETWREP-CMPLNLGQSA-N 1 2 249.314 0.479 20 30 BCEDLO CCn1cc[nH+]c1CNC(=O)C#CC1CC1 ZINC000848174038 588364569 /nfs/dbraw/zinc/36/45/69/588364569.db2.gz BQXYJXBLLUPPHG-UHFFFAOYSA-N 1 2 217.272 0.933 20 30 BCEDLO CCn1ncnc1C=NNCCCn1cc[nH+]c1 ZINC000848416175 588381794 /nfs/dbraw/zinc/38/17/94/588381794.db2.gz BHGPTZCVLZODGM-UHFFFAOYSA-N 1 2 247.306 0.508 20 30 BCEDLO C#CCCCNc1nc[nH+]c(N)c1OC ZINC000848669783 588404656 /nfs/dbraw/zinc/40/46/56/588404656.db2.gz IWDVLAYSZKSCQD-UHFFFAOYSA-N 1 2 206.249 0.893 20 30 BCEDLO C#CCCCNc1[nH+]cnc(N)c1OC ZINC000848669783 588404658 /nfs/dbraw/zinc/40/46/58/588404658.db2.gz IWDVLAYSZKSCQD-UHFFFAOYSA-N 1 2 206.249 0.893 20 30 BCEDLO C#CCC[C@H](O)CNc1nc[nH+]c(C)c1OC ZINC000848696419 588406103 /nfs/dbraw/zinc/40/61/03/588406103.db2.gz IQEAKRRZWXITFS-JTQLQIEISA-N 1 2 235.287 0.980 20 30 BCEDLO C=CC[N@@H+](CC(=O)OCC)C[C@@H]1CCC(=O)O1 ZINC000851737578 588621084 /nfs/dbraw/zinc/62/10/84/588621084.db2.gz IAUAMINHCOFDHJ-JTQLQIEISA-N 1 2 241.287 0.743 20 30 BCEDLO C=CC[N@H+](CC(=O)OCC)C[C@@H]1CCC(=O)O1 ZINC000851737578 588621085 /nfs/dbraw/zinc/62/10/85/588621085.db2.gz IAUAMINHCOFDHJ-JTQLQIEISA-N 1 2 241.287 0.743 20 30 BCEDLO C#CCOCC[N@H+]1CC[S@](=O)[C@@H](C)[C@H]1C ZINC000851778825 588626845 /nfs/dbraw/zinc/62/68/45/588626845.db2.gz JAGPPNDSPNMEMN-ZETOZRRWSA-N 1 2 229.345 0.478 20 30 BCEDLO C#CCOCC[N@@H+]1CC[S@](=O)[C@@H](C)[C@H]1C ZINC000851778825 588626846 /nfs/dbraw/zinc/62/68/46/588626846.db2.gz JAGPPNDSPNMEMN-ZETOZRRWSA-N 1 2 229.345 0.478 20 30 BCEDLO COCC[N@H+](CCC#N)C[C@H]1COC(C)(C)O1 ZINC000851798880 588630064 /nfs/dbraw/zinc/63/00/64/588630064.db2.gz TZDVZCMFTMPLNZ-NSHDSACASA-N 1 2 242.319 1.000 20 30 BCEDLO COCC[N@@H+](CCC#N)C[C@H]1COC(C)(C)O1 ZINC000851798880 588630065 /nfs/dbraw/zinc/63/00/65/588630065.db2.gz TZDVZCMFTMPLNZ-NSHDSACASA-N 1 2 242.319 1.000 20 30 BCEDLO C#CCOCC[NH+]1CCC(S(C)(=O)=O)CC1 ZINC000851810848 588632444 /nfs/dbraw/zinc/63/24/44/588632444.db2.gz OLIJWCLVRABHSK-UHFFFAOYSA-N 1 2 245.344 0.145 20 30 BCEDLO C#CCOCC[NH2+][C@@H](C(=O)OC)[C@@H](C)CC ZINC000851929422 588644749 /nfs/dbraw/zinc/64/47/49/588644749.db2.gz YWPMYPYUDXLLKL-WDEREUQCSA-N 1 2 227.304 0.814 20 30 BCEDLO C#CCOCC[N@@H+]1CCO[C@H](C(=O)C2CC2)C1 ZINC000851947680 588646677 /nfs/dbraw/zinc/64/66/77/588646677.db2.gz XNZRJTOIGKXKFK-LBPRGKRZSA-N 1 2 237.299 0.316 20 30 BCEDLO C#CCOCC[N@H+]1CCO[C@H](C(=O)C2CC2)C1 ZINC000851947680 588646678 /nfs/dbraw/zinc/64/66/78/588646678.db2.gz XNZRJTOIGKXKFK-LBPRGKRZSA-N 1 2 237.299 0.316 20 30 BCEDLO C#CCOCC[N@@H+]1CCO[C@H](C(F)F)C1 ZINC000852016595 588655420 /nfs/dbraw/zinc/65/54/20/588655420.db2.gz GLQLTRVDYDPLSO-VIFPVBQESA-N 1 2 219.231 0.602 20 30 BCEDLO C#CCOCC[N@H+]1CCO[C@H](C(F)F)C1 ZINC000852016595 588655421 /nfs/dbraw/zinc/65/54/21/588655421.db2.gz GLQLTRVDYDPLSO-VIFPVBQESA-N 1 2 219.231 0.602 20 30 BCEDLO C#CCOCC[N@@H+]1C[C@H](C)[S@](=O)[C@@H](CC)C1 ZINC000852039808 588657208 /nfs/dbraw/zinc/65/72/08/588657208.db2.gz HDGGOIXJORZZIC-MKBNYLNASA-N 1 2 243.372 0.868 20 30 BCEDLO C#CCOCC[N@H+]1C[C@H](C)[S@](=O)[C@@H](CC)C1 ZINC000852039808 588657209 /nfs/dbraw/zinc/65/72/09/588657209.db2.gz HDGGOIXJORZZIC-MKBNYLNASA-N 1 2 243.372 0.868 20 30 BCEDLO C#CCOCC[N@@H+](C)[C@H]1CC(C)(C)OC1=O ZINC000852079500 588660243 /nfs/dbraw/zinc/66/02/43/588660243.db2.gz NIXPOZDVLUMXMO-JTQLQIEISA-N 1 2 225.288 0.662 20 30 BCEDLO C#CCOCC[N@H+](C)[C@H]1CC(C)(C)OC1=O ZINC000852079500 588660244 /nfs/dbraw/zinc/66/02/44/588660244.db2.gz NIXPOZDVLUMXMO-JTQLQIEISA-N 1 2 225.288 0.662 20 30 BCEDLO C#CCOCC[N@H+]1CCN(C(=O)CC)C1 ZINC000852190087 588671276 /nfs/dbraw/zinc/67/12/76/588671276.db2.gz GMPFUKFPPZGYSB-UHFFFAOYSA-N 1 2 210.277 0.148 20 30 BCEDLO C#CCOCC[N@@H+]1CCN(C(=O)CC)C1 ZINC000852190087 588671277 /nfs/dbraw/zinc/67/12/77/588671277.db2.gz GMPFUKFPPZGYSB-UHFFFAOYSA-N 1 2 210.277 0.148 20 30 BCEDLO C#C[C@@H](C)NC(=O)N(C)Cc1c[nH+]c[nH]1 ZINC000852261402 588674689 /nfs/dbraw/zinc/67/46/89/588674689.db2.gz ADRAWIQJCDBGAH-MRVPVSSYSA-N 1 2 206.249 0.573 20 30 BCEDLO C#C[C@@H](C)NC(=O)N(C)Cc1c[nH]c[nH+]1 ZINC000852261402 588674690 /nfs/dbraw/zinc/67/46/90/588674690.db2.gz ADRAWIQJCDBGAH-MRVPVSSYSA-N 1 2 206.249 0.573 20 30 BCEDLO C=CC[N@H+](Cc1cnn(C)n1)[C@@H](C)COC ZINC000852356414 588679537 /nfs/dbraw/zinc/67/95/37/588679537.db2.gz DMNYEJPAARCYJL-JTQLQIEISA-N 1 2 224.308 0.838 20 30 BCEDLO C=CC[N@@H+](Cc1cnn(C)n1)[C@@H](C)COC ZINC000852356414 588679538 /nfs/dbraw/zinc/67/95/38/588679538.db2.gz DMNYEJPAARCYJL-JTQLQIEISA-N 1 2 224.308 0.838 20 30 BCEDLO C#CCOCC[N@H+]1CC2CC1(C(=O)OC)C2 ZINC000852444142 588682881 /nfs/dbraw/zinc/68/28/81/588682881.db2.gz SVERZFFZNCEJDB-UHFFFAOYSA-N 1 2 223.272 0.274 20 30 BCEDLO C#CCOCC[N@@H+]1CC2CC1(C(=O)OC)C2 ZINC000852444142 588682882 /nfs/dbraw/zinc/68/28/82/588682882.db2.gz SVERZFFZNCEJDB-UHFFFAOYSA-N 1 2 223.272 0.274 20 30 BCEDLO C#CCC[N@@H+](CCOC)Cc1cnnn1C ZINC000852749437 588698341 /nfs/dbraw/zinc/69/83/41/588698341.db2.gz YCILONGLXGGQGB-UHFFFAOYSA-N 1 2 222.292 0.287 20 30 BCEDLO C#CCC[N@H+](CCOC)Cc1cnnn1C ZINC000852749437 588698342 /nfs/dbraw/zinc/69/83/42/588698342.db2.gz YCILONGLXGGQGB-UHFFFAOYSA-N 1 2 222.292 0.287 20 30 BCEDLO Cc1c[nH]c(CN2CCN(C3CC3)[C@H](C#N)C2)[nH+]1 ZINC000862243105 589196614 /nfs/dbraw/zinc/19/66/14/589196614.db2.gz CXVTUAAXBHEKBS-GFCCVEGCSA-N 1 2 245.330 0.890 20 30 BCEDLO CN(C)c1[nH+]cc(C=Nn2cccn2)n1C ZINC000863163902 589266211 /nfs/dbraw/zinc/26/62/11/589266211.db2.gz SNUFAEDILPPDJM-UHFFFAOYSA-N 1 2 218.264 0.565 20 30 BCEDLO C#CC[C@@H](CCOC)[NH2+][C@H](CC)C(=O)OC ZINC000863390024 589285901 /nfs/dbraw/zinc/28/59/01/589285901.db2.gz GDHWJXBUQBDKJN-WDEREUQCSA-N 1 2 227.304 0.956 20 30 BCEDLO C#CC[C@@H](CCOC)NC(=O)CCc1[nH]cc[nH+]1 ZINC000863781272 589317427 /nfs/dbraw/zinc/31/74/27/589317427.db2.gz KYSCVMPLMUIEBP-NSHDSACASA-N 1 2 249.314 0.887 20 30 BCEDLO C#CC[C@H](COC)NC(=O)C[C@@H](C)n1cc[nH+]c1 ZINC000863806917 589320573 /nfs/dbraw/zinc/32/05/73/589320573.db2.gz UWJSENYCBQSAEE-VXGBXAGGSA-N 1 2 249.314 0.989 20 30 BCEDLO C[C@H](Cc1c[nH+]c[nH]1)C(=O)n1ncc(C#N)c1N ZINC000863861135 589323942 /nfs/dbraw/zinc/32/39/42/589323942.db2.gz SYPKETPNMHIWHJ-SSDOTTSWSA-N 1 2 244.258 0.579 20 30 BCEDLO C[C@H](Cc1c[nH]c[nH+]1)C(=O)n1ncc(C#N)c1N ZINC000863861135 589323943 /nfs/dbraw/zinc/32/39/43/589323943.db2.gz SYPKETPNMHIWHJ-SSDOTTSWSA-N 1 2 244.258 0.579 20 30 BCEDLO Cc1cc(=O)[nH]c(N=NC2C[NH+]3CCC2CC3)n1 ZINC000864346154 589354712 /nfs/dbraw/zinc/35/47/12/589354712.db2.gz PCQOYKZEXRVCJQ-UHFFFAOYSA-N 1 2 247.302 0.984 20 30 BCEDLO C#CCNC(=O)N1CCN(C)c2[nH+]cccc2C1 ZINC000864428801 589362580 /nfs/dbraw/zinc/36/25/80/589362580.db2.gz HUPBCDVJNIXGCJ-UHFFFAOYSA-N 1 2 244.298 0.676 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)c2ccc(C)cn2)CC1 ZINC000120090392 589375576 /nfs/dbraw/zinc/37/55/76/589375576.db2.gz DWOYAWDDTGJPNR-UHFFFAOYSA-N 1 2 243.310 0.781 20 30 BCEDLO CN(C(=O)[C@H](O)c1c[nH+]c[nH]1)C1(C#N)CCC1 ZINC000864994436 589403719 /nfs/dbraw/zinc/40/37/19/589403719.db2.gz NFCQKAFPIBBMCI-SECBINFHSA-N 1 2 234.259 0.348 20 30 BCEDLO C[C@@H](C#N)NC(=O)[C@H]1CCC[N@H+](CC(F)F)C1 ZINC000865028305 589405593 /nfs/dbraw/zinc/40/55/93/589405593.db2.gz GCCGPDVBZAPWCL-IUCAKERBSA-N 1 2 245.273 0.992 20 30 BCEDLO C[C@@H](C#N)NC(=O)[C@H]1CCC[N@@H+](CC(F)F)C1 ZINC000865028305 589405594 /nfs/dbraw/zinc/40/55/94/589405594.db2.gz GCCGPDVBZAPWCL-IUCAKERBSA-N 1 2 245.273 0.992 20 30 BCEDLO C=C(C)C[C@@H]1NC(=O)N(Cc2[nH+]ccn2C)C1=O ZINC000865301760 589420767 /nfs/dbraw/zinc/42/07/67/589420767.db2.gz LYNKVSDJUDKSSP-VIFPVBQESA-N 1 2 248.286 0.807 20 30 BCEDLO C[C@H](C#N)CNC(=O)/C=C/C[NH+]1CCOCC1 ZINC000865672922 589455673 /nfs/dbraw/zinc/45/56/73/589455673.db2.gz YOBUEKYUFRSAMC-KXMPLOMGSA-N 1 2 237.303 0.151 20 30 BCEDLO C[C@@H](O)c1ccc(N2CC[C@@](O)(CC#N)C2)[nH+]c1 ZINC000865899345 589467790 /nfs/dbraw/zinc/46/77/90/589467790.db2.gz AGPBHGKJWWXSGT-MFKMUULPSA-N 1 2 247.298 0.990 20 30 BCEDLO CC#CCOC(=O)[C@H](C)[NH+]1CCSCC1 ZINC000120809910 589469308 /nfs/dbraw/zinc/46/93/08/589469308.db2.gz LPNCKSPBEMTCLH-JTQLQIEISA-N 1 2 227.329 0.990 20 30 BCEDLO C=C(Cl)CNC(=O)/C=C\C[NH+]1CCOCC1 ZINC000865962131 589470356 /nfs/dbraw/zinc/47/03/56/589470356.db2.gz VIHSNJCISOXTTK-IHWYPQMZSA-N 1 2 244.722 0.744 20 30 BCEDLO C=CCCCN(C)C(=O)[C@H](O)c1c[nH+]c[nH]1 ZINC000865974358 589470776 /nfs/dbraw/zinc/47/07/76/589470776.db2.gz RRRHZEDRMNNCFG-SNVBAGLBSA-N 1 2 223.276 0.868 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@@H]2CCCCO2)CC1 ZINC000121011659 589486878 /nfs/dbraw/zinc/48/68/78/589486878.db2.gz JFBJWTNJJZTIQH-LBPRGKRZSA-N 1 2 236.315 0.333 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)C[C@H](C)SC)CC1 ZINC000121055862 589492302 /nfs/dbraw/zinc/49/23/02/589492302.db2.gz DGNYUBRVPWAAGT-NSHDSACASA-N 1 2 240.372 0.905 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)C2(C)CC2)CC1 ZINC000121850182 589535833 /nfs/dbraw/zinc/53/58/33/589535833.db2.gz PYJBUTXCGPRQLP-UHFFFAOYSA-N 1 2 206.289 0.564 20 30 BCEDLO C=CCCCNC(=O)/C=C/C[NH+]1CCOCC1 ZINC000867937027 589540698 /nfs/dbraw/zinc/54/06/98/589540698.db2.gz QPNYQTUKFVVGQT-AATRIKPKSA-N 1 2 238.331 0.957 20 30 BCEDLO C=CCN(CCC#N)C(=O)[C@H](O)c1c[nH+]c[nH]1 ZINC000868512539 589561554 /nfs/dbraw/zinc/56/15/54/589561554.db2.gz UPDDGLIRFUEXAB-SNVBAGLBSA-N 1 2 234.259 0.371 20 30 BCEDLO C=C(C)CCNC(=O)/C=C\C[NH+]1CCOCC1 ZINC000868699478 589573700 /nfs/dbraw/zinc/57/37/00/589573700.db2.gz AGOUDEYSKAYRDQ-ARJAWSKDSA-N 1 2 238.331 0.957 20 30 BCEDLO C#CCNC(=O)NCC[N@H+]1CCOC[C@@H]1CC ZINC000871629681 589779122 /nfs/dbraw/zinc/77/91/22/589779122.db2.gz SGCAXUPVEIECNK-NSHDSACASA-N 1 2 239.319 0.030 20 30 BCEDLO C#CCNC(=O)NCC[N@@H+]1CCOC[C@@H]1CC ZINC000871629681 589779125 /nfs/dbraw/zinc/77/91/25/589779125.db2.gz SGCAXUPVEIECNK-NSHDSACASA-N 1 2 239.319 0.030 20 30 BCEDLO C=C[C@@H](O)C(=O)N1CCN(C)c2[nH+]cccc2C1 ZINC000872311125 589909203 /nfs/dbraw/zinc/90/92/03/589909203.db2.gz AGSQJMQAZMVNBX-LLVKDONJSA-N 1 2 247.298 0.407 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)CN1CC2(COC2)CC1=O ZINC000872600539 589955652 /nfs/dbraw/zinc/95/56/52/589955652.db2.gz HDLIKHSWHGDOHY-SNVBAGLBSA-N 1 2 222.288 0.146 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)CN1CC2(COC2)CC1=O ZINC000872600539 589955654 /nfs/dbraw/zinc/95/56/54/589955654.db2.gz HDLIKHSWHGDOHY-SNVBAGLBSA-N 1 2 222.288 0.146 20 30 BCEDLO NC(CN1CCOCC1)=[NH+]OCC1CC1 ZINC000124251975 589970739 /nfs/dbraw/zinc/97/07/39/589970739.db2.gz BIOAUFHXPCEOIV-UHFFFAOYSA-N 1 2 213.281 0.017 20 30 BCEDLO C#C[C@@H](CCC)NC(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000875725127 590169788 /nfs/dbraw/zinc/16/97/88/590169788.db2.gz NYCKCMINWARUFM-QWRGUYRKSA-N 1 2 246.314 0.909 20 30 BCEDLO C#C[C@@H](CCC)NC(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000875725128 590169855 /nfs/dbraw/zinc/16/98/55/590169855.db2.gz NYCKCMINWARUFM-WDEREUQCSA-N 1 2 246.314 0.909 20 30 BCEDLO N#Cc1cccc(C[N@@H+]2CCC3(C2)OCCO3)n1 ZINC000876684779 590230613 /nfs/dbraw/zinc/23/06/13/590230613.db2.gz RPEUHBGJHJDSRX-UHFFFAOYSA-N 1 2 245.282 0.902 20 30 BCEDLO N#Cc1cccc(C[N@H+]2CCC3(C2)OCCO3)n1 ZINC000876684779 590230614 /nfs/dbraw/zinc/23/06/14/590230614.db2.gz RPEUHBGJHJDSRX-UHFFFAOYSA-N 1 2 245.282 0.902 20 30 BCEDLO C#C[C@H](C)[N@H+](C)Cc1cn(C[C@@H]2CCCO2)nn1 ZINC000877480030 590336622 /nfs/dbraw/zinc/33/66/22/590336622.db2.gz ILGPJRIQVKKQHK-AAEUAGOBSA-N 1 2 248.330 0.911 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)Cc1cn(C[C@@H]2CCCO2)nn1 ZINC000877480030 590336623 /nfs/dbraw/zinc/33/66/23/590336623.db2.gz ILGPJRIQVKKQHK-AAEUAGOBSA-N 1 2 248.330 0.911 20 30 BCEDLO N#CCC[NH2+]Cc1cc2c(cn1)OCCO2 ZINC000877482770 590338242 /nfs/dbraw/zinc/33/82/42/590338242.db2.gz GFHMAAQZRMNIRF-UHFFFAOYSA-N 1 2 219.244 0.856 20 30 BCEDLO C#C[C@@H](C)[NH2+]Cc1cn(C[C@H]2CCCO2)nn1 ZINC000877514983 590345694 /nfs/dbraw/zinc/34/56/94/590345694.db2.gz YROGXLMJCLQTPS-ZYHUDNBSSA-N 1 2 234.303 0.568 20 30 BCEDLO C#CC[C@H]([NH2+]CCCc1cnn(C)c1)C(=O)OC ZINC000877583955 590366275 /nfs/dbraw/zinc/36/62/75/590366275.db2.gz VWZMCOCAMWLMKT-LBPRGKRZSA-N 1 2 249.314 0.507 20 30 BCEDLO C#CC[C@@H]([NH2+]C1CC(n2cccn2)C1)C(=O)OC ZINC000877584238 590366906 /nfs/dbraw/zinc/36/69/06/590366906.db2.gz YAAQPPIPHJGYJZ-HTAVTVPLSA-N 1 2 247.298 0.741 20 30 BCEDLO C#CC[C@H]([NH2+][C@@H](C)[C@@H](C)OC)C(=O)OC ZINC000877583398 590367051 /nfs/dbraw/zinc/36/70/51/590367051.db2.gz QETZRMWPBXCKEC-AEJSXWLSSA-N 1 2 213.277 0.564 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@@H+]1CCO[C@H](C)C1 ZINC000877896400 590441725 /nfs/dbraw/zinc/44/17/25/590441725.db2.gz ZFFISXCTCAVOIS-ZJUUUORDSA-N 1 2 213.277 0.825 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@H+]1CCO[C@H](C)C1 ZINC000877896400 590441727 /nfs/dbraw/zinc/44/17/27/590441727.db2.gz ZFFISXCTCAVOIS-ZJUUUORDSA-N 1 2 213.277 0.825 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@H+](C)Cc1cnn(C)c1 ZINC000877904308 590444745 /nfs/dbraw/zinc/44/47/45/590444745.db2.gz OZNNXZAMDFVWED-NSHDSACASA-N 1 2 237.303 0.970 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@@H+](C)Cc1cnn(C)c1 ZINC000877904308 590444748 /nfs/dbraw/zinc/44/47/48/590444748.db2.gz OZNNXZAMDFVWED-NSHDSACASA-N 1 2 237.303 0.970 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@H+](C)CCn1cccn1 ZINC000878096305 590492592 /nfs/dbraw/zinc/49/25/92/590492592.db2.gz OFNHAXZIDCENHR-NSHDSACASA-N 1 2 237.303 0.933 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@@H+](C)CCn1cccn1 ZINC000878096305 590492593 /nfs/dbraw/zinc/49/25/93/590492593.db2.gz OFNHAXZIDCENHR-NSHDSACASA-N 1 2 237.303 0.933 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@H+](C)[C@H]1CCN(C)C1=O ZINC000878120932 590499184 /nfs/dbraw/zinc/49/91/84/590499184.db2.gz PPHNVGOKWAEMHM-VHSXEESVSA-N 1 2 240.303 0.267 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@@H+](C)[C@H]1CCN(C)C1=O ZINC000878120932 590499186 /nfs/dbraw/zinc/49/91/86/590499186.db2.gz PPHNVGOKWAEMHM-VHSXEESVSA-N 1 2 240.303 0.267 20 30 BCEDLO C#CC[NH+](CC#C)[C@@H]1CCN(C2CCC2)C1=O ZINC000878153021 590508007 /nfs/dbraw/zinc/50/80/07/590508007.db2.gz OTRTYRMFALGMDH-CYBMUJFWSA-N 1 2 230.311 0.708 20 30 BCEDLO C#CC[NH+]1CCN(CCc2cnccn2)CC1 ZINC000878310369 590540116 /nfs/dbraw/zinc/54/01/16/590540116.db2.gz LAADAPKGIOLDKQ-UHFFFAOYSA-N 1 2 230.315 0.270 20 30 BCEDLO C=CC[C@H](C(=O)OC)N(C)Cc1[nH]cc[nH+]1 ZINC000878315801 590542283 /nfs/dbraw/zinc/54/22/83/590542283.db2.gz WXIBLPBADFXUCQ-SECBINFHSA-N 1 2 223.276 0.959 20 30 BCEDLO C[C@@]1([NH2+]CC2(CC#N)CC2)CCOC1=O ZINC000878631592 590597667 /nfs/dbraw/zinc/59/76/67/590597667.db2.gz ITVXFLGCNPJGHJ-SNVBAGLBSA-N 1 2 208.261 0.975 20 30 BCEDLO COC[C@@H](C(N)=O)[N@H+](C)Cc1ccc(C#N)o1 ZINC000878650288 590601543 /nfs/dbraw/zinc/60/15/43/590601543.db2.gz QFVLRDBBFWIZON-JTQLQIEISA-N 1 2 237.259 0.083 20 30 BCEDLO COC[C@@H](C(N)=O)[N@@H+](C)Cc1ccc(C#N)o1 ZINC000878650288 590601544 /nfs/dbraw/zinc/60/15/44/590601544.db2.gz QFVLRDBBFWIZON-JTQLQIEISA-N 1 2 237.259 0.083 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CC[C@@H](O)C(C)C ZINC000878704806 590611214 /nfs/dbraw/zinc/61/12/14/590611214.db2.gz HAWVAGVCHDRHQK-NWDGAFQWSA-N 1 2 211.305 0.727 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CC[C@@H](O)C(C)C ZINC000878704806 590611215 /nfs/dbraw/zinc/61/12/15/590611215.db2.gz HAWVAGVCHDRHQK-NWDGAFQWSA-N 1 2 211.305 0.727 20 30 BCEDLO C#CCCCCC[NH2+][C@](C)(CO)C(=O)OC ZINC000878700121 590611691 /nfs/dbraw/zinc/61/16/91/590611691.db2.gz NIXQZSUIQWMBKQ-GFCCVEGCSA-N 1 2 227.304 0.694 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+]1CCC=C(Cl)C1 ZINC000878793197 590624375 /nfs/dbraw/zinc/62/43/75/590624375.db2.gz INWFQPIUPVJZIX-VIFPVBQESA-N 1 2 226.707 0.953 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+]1CCC=C(Cl)C1 ZINC000878793197 590624377 /nfs/dbraw/zinc/62/43/77/590624377.db2.gz INWFQPIUPVJZIX-VIFPVBQESA-N 1 2 226.707 0.953 20 30 BCEDLO C[C@H](CC#N)[NH2+]C[C@](O)(C(N)=O)c1ccccc1 ZINC000878821502 590627616 /nfs/dbraw/zinc/62/76/16/590627616.db2.gz ZPCUSJSOTGEXFC-ZWNOBZJWSA-N 1 2 247.298 0.251 20 30 BCEDLO C#C[C@H](CO)NC(=O)Nc1ccc(C)[nH+]c1C ZINC000878908267 590645072 /nfs/dbraw/zinc/64/50/72/590645072.db2.gz MIELNLNSZSYCKI-SNVBAGLBSA-N 1 2 233.271 0.814 20 30 BCEDLO C#CC[N@@H+](CC[S@](C)=O)C1CSC1 ZINC000878910738 590646924 /nfs/dbraw/zinc/64/69/24/590646924.db2.gz SEQHVCAIYFQUNZ-ZDUSSCGKSA-N 1 2 217.359 0.416 20 30 BCEDLO C#CC[N@H+](CC[S@](C)=O)C1CSC1 ZINC000878910738 590646926 /nfs/dbraw/zinc/64/69/26/590646926.db2.gz SEQHVCAIYFQUNZ-ZDUSSCGKSA-N 1 2 217.359 0.416 20 30 BCEDLO C#CC[N@@H+](CC#CCOC)C1CSC1 ZINC000878912231 590648927 /nfs/dbraw/zinc/64/89/27/590648927.db2.gz ZUBUYAJLLYONAU-UHFFFAOYSA-N 1 2 209.314 0.687 20 30 BCEDLO C#CC[N@H+](CC#CCOC)C1CSC1 ZINC000878912231 590648933 /nfs/dbraw/zinc/64/89/33/590648933.db2.gz ZUBUYAJLLYONAU-UHFFFAOYSA-N 1 2 209.314 0.687 20 30 BCEDLO C=CC[C@H]([NH2+][C@H]1C[C@@H](O)C12CCC2)C(=O)OC ZINC000878953484 590660358 /nfs/dbraw/zinc/66/03/58/590660358.db2.gz IUBXXMSOPCGBPV-GARJFASQSA-N 1 2 239.315 0.997 20 30 BCEDLO CO[C@@H]1C[N@H+](CCO[C@H](C)C#N)CCO1 ZINC000878970176 590665490 /nfs/dbraw/zinc/66/54/90/590665490.db2.gz JZATUGMHYIZKFS-ZJUUUORDSA-N 1 2 214.265 0.220 20 30 BCEDLO CO[C@@H]1C[N@@H+](CCO[C@H](C)C#N)CCO1 ZINC000878970176 590665492 /nfs/dbraw/zinc/66/54/92/590665492.db2.gz JZATUGMHYIZKFS-ZJUUUORDSA-N 1 2 214.265 0.220 20 30 BCEDLO Cc1n[nH]cc1C[N@H+](C)CC(=O)NCCC#N ZINC000879186315 590709893 /nfs/dbraw/zinc/70/98/93/590709893.db2.gz ZSQYUZXQTQACEA-UHFFFAOYSA-N 1 2 235.291 0.180 20 30 BCEDLO Cc1n[nH]cc1C[N@@H+](C)CC(=O)NCCC#N ZINC000879186315 590709896 /nfs/dbraw/zinc/70/98/96/590709896.db2.gz ZSQYUZXQTQACEA-UHFFFAOYSA-N 1 2 235.291 0.180 20 30 BCEDLO C=C(C)[C@@H](CO)[NH+]1CCN([S@](C)(=N)=O)CC1 ZINC000879945469 590893587 /nfs/dbraw/zinc/89/35/87/590893587.db2.gz OVWVILONNIWNCY-HWPZZCPQSA-N 1 2 247.364 0.133 20 30 BCEDLO CCC#C[C@@H](C)[N@@H+](C)CCS(N)(=O)=O ZINC000880084815 590921249 /nfs/dbraw/zinc/92/12/49/590921249.db2.gz RBKRGYUGESTQNB-SECBINFHSA-N 1 2 218.322 0.009 20 30 BCEDLO CCC#C[C@@H](C)[N@H+](C)CCS(N)(=O)=O ZINC000880084815 590921247 /nfs/dbraw/zinc/92/12/47/590921247.db2.gz RBKRGYUGESTQNB-SECBINFHSA-N 1 2 218.322 0.009 20 30 BCEDLO C[C@](C#N)(NC(=O)C[N@@H+]1CC=C[C@H]1CO)C1CC1 ZINC000880483116 591055388 /nfs/dbraw/zinc/05/53/88/591055388.db2.gz BBUOGTHYSNMREO-WCQYABFASA-N 1 2 249.314 0.028 20 30 BCEDLO C[C@](C#N)(NC(=O)C[N@H+]1CC=C[C@H]1CO)C1CC1 ZINC000880483116 591055393 /nfs/dbraw/zinc/05/53/93/591055393.db2.gz BBUOGTHYSNMREO-WCQYABFASA-N 1 2 249.314 0.028 20 30 BCEDLO N#CCC[N@H+]1CCC[C@H]2CCNC(=O)[C@H]21 ZINC000880532281 591085457 /nfs/dbraw/zinc/08/54/57/591085457.db2.gz PNDVNILMMUMODZ-UWVGGRQHSA-N 1 2 207.277 0.501 20 30 BCEDLO N#CCC[N@@H+]1CCC[C@H]2CCNC(=O)[C@H]21 ZINC000880532281 591085463 /nfs/dbraw/zinc/08/54/63/591085463.db2.gz PNDVNILMMUMODZ-UWVGGRQHSA-N 1 2 207.277 0.501 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@@H+]1CCc2ncncc2C1 ZINC000880595804 591104983 /nfs/dbraw/zinc/10/49/83/591104983.db2.gz YEXYXSFDXQCBFS-SNVBAGLBSA-N 1 2 246.314 0.525 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@H+]1CCc2ncncc2C1 ZINC000880595804 591104985 /nfs/dbraw/zinc/10/49/85/591104985.db2.gz YEXYXSFDXQCBFS-SNVBAGLBSA-N 1 2 246.314 0.525 20 30 BCEDLO C[C@@H](C#N)OCC[N@@H+]1CCc2ncncc2C1 ZINC000880599108 591108564 /nfs/dbraw/zinc/10/85/64/591108564.db2.gz FABPMADCSJBTSS-JTQLQIEISA-N 1 2 232.287 0.763 20 30 BCEDLO C[C@@H](C#N)OCC[N@H+]1CCc2ncncc2C1 ZINC000880599108 591108569 /nfs/dbraw/zinc/10/85/69/591108569.db2.gz FABPMADCSJBTSS-JTQLQIEISA-N 1 2 232.287 0.763 20 30 BCEDLO C#C[C@@H](C)NC(=O)Nc1cc2n(n1)CC[N@H+](C)C2 ZINC000880819706 591143278 /nfs/dbraw/zinc/14/32/78/591143278.db2.gz GQOYDCMOYMCFMM-SECBINFHSA-N 1 2 247.302 0.472 20 30 BCEDLO C#C[C@@H](C)NC(=O)Nc1cc2n(n1)CC[N@@H+](C)C2 ZINC000880819706 591143281 /nfs/dbraw/zinc/14/32/81/591143281.db2.gz GQOYDCMOYMCFMM-SECBINFHSA-N 1 2 247.302 0.472 20 30 BCEDLO CC#CC[NH2+]Cc1cn(C[C@H]2C[C@@H](OC)C2)nn1 ZINC000881388060 591198683 /nfs/dbraw/zinc/19/86/83/591198683.db2.gz YBNVNVBOWAHHFY-BJHJDKERSA-N 1 2 248.330 0.816 20 30 BCEDLO C#CC1(F)CN(C(=O)[C@H](C)Cc2c[nH+]c[nH]2)C1 ZINC000881938873 591280590 /nfs/dbraw/zinc/28/05/90/591280590.db2.gz ZXSVYXIBBJAQKG-SECBINFHSA-N 1 2 235.262 0.772 20 30 BCEDLO C#CC1(F)CN(C(=O)[C@H](C)Cc2c[nH]c[nH+]2)C1 ZINC000881938873 591280592 /nfs/dbraw/zinc/28/05/92/591280592.db2.gz ZXSVYXIBBJAQKG-SECBINFHSA-N 1 2 235.262 0.772 20 30 BCEDLO C#CC[C@@H](CO)Nc1nc[nH+]c(C)c1C ZINC000882388028 591341013 /nfs/dbraw/zinc/34/10/13/591341013.db2.gz SIKIYSGLULLHHJ-JTQLQIEISA-N 1 2 205.261 0.890 20 30 BCEDLO C#CC1(NC(=O)[C@@H]2C[N@H+](C)CCO2)CCCC1 ZINC000882534335 591386966 /nfs/dbraw/zinc/38/69/66/591386966.db2.gz JLFVHSDURHRUFI-NSHDSACASA-N 1 2 236.315 0.379 20 30 BCEDLO C#CC1(NC(=O)[C@@H]2C[N@@H+](C)CCO2)CCCC1 ZINC000882534335 591386970 /nfs/dbraw/zinc/38/69/70/591386970.db2.gz JLFVHSDURHRUFI-NSHDSACASA-N 1 2 236.315 0.379 20 30 BCEDLO C=C(Br)C[NH2+]Cc1cnnn1C ZINC000129750233 591393194 /nfs/dbraw/zinc/39/31/94/591393194.db2.gz UYSRAPLZJAVMCV-UHFFFAOYSA-N 1 2 231.097 0.813 20 30 BCEDLO C#CCC1(O)CCN(c2cc(CO)cc[nH+]2)CC1 ZINC000882967658 591486558 /nfs/dbraw/zinc/48/65/58/591486558.db2.gz OAJAYCDQQXTDOD-UHFFFAOYSA-N 1 2 246.310 0.929 20 30 BCEDLO N#Cc1cccc(OCCCO[NH+]=C(N)CO)c1 ZINC000883012074 591512355 /nfs/dbraw/zinc/51/23/55/591512355.db2.gz SCOSKSUDTRUVFO-UHFFFAOYSA-N 1 2 249.270 0.818 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)c2ncccc2N)CC1 ZINC000132533331 591717460 /nfs/dbraw/zinc/71/74/60/591717460.db2.gz AONOSALFFFNXQQ-UHFFFAOYSA-N 1 2 244.298 0.055 20 30 BCEDLO C=CC1CC[NH+](Cn2ncn(C)c2=O)CC1 ZINC000132602513 591724394 /nfs/dbraw/zinc/72/43/94/591724394.db2.gz RYMLHEWJVPWJJP-UHFFFAOYSA-N 1 2 222.292 0.437 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)N(CC)C(C)C ZINC000884068103 591844331 /nfs/dbraw/zinc/84/43/31/591844331.db2.gz CZBKIHCALNGAGF-JTQLQIEISA-N 1 2 242.319 0.690 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)N1CC[C@@H](C)C1 ZINC000884101804 591850185 /nfs/dbraw/zinc/85/01/85/591850185.db2.gz IYRMCPRSHDUKDW-ZJUUUORDSA-N 1 2 240.303 0.301 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)N(C)C1CCC1 ZINC000884141733 591860118 /nfs/dbraw/zinc/86/01/18/591860118.db2.gz HFFDTBGPDQAAPN-JTQLQIEISA-N 1 2 240.303 0.444 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)N[C@H](C)C=C ZINC000884141834 591860846 /nfs/dbraw/zinc/86/08/46/591860846.db2.gz KFZWYURWLSTFNR-BDAKNGLRSA-N 1 2 226.276 0.124 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)N[C@@H](C)CC=C ZINC000884145294 591861842 /nfs/dbraw/zinc/86/18/42/591861842.db2.gz HEOBEHLZPPZVCH-UWVGGRQHSA-N 1 2 240.303 0.514 20 30 BCEDLO CCON=C(N)C[NH+]1CCSCC1 ZINC000136079385 592091696 /nfs/dbraw/zinc/09/16/96/592091696.db2.gz VUCAUKBYURAWTC-UHFFFAOYSA-N 1 2 203.311 0.344 20 30 BCEDLO COC(=O)C[N@H+](C)C[C@H](O)CC1(C#N)CCC1 ZINC000885937683 592111051 /nfs/dbraw/zinc/11/10/51/592111051.db2.gz HMLFODYHVSKHKO-SNVBAGLBSA-N 1 2 240.303 0.536 20 30 BCEDLO COC(=O)C[N@@H+](C)C[C@H](O)CC1(C#N)CCC1 ZINC000885937683 592111052 /nfs/dbraw/zinc/11/10/52/592111052.db2.gz HMLFODYHVSKHKO-SNVBAGLBSA-N 1 2 240.303 0.536 20 30 BCEDLO NC(Cc1cccnc1)=[NH+]OCC(=O)NC1CC1 ZINC000137637415 592206560 /nfs/dbraw/zinc/20/65/60/592206560.db2.gz YYGCKXVRSNJZNW-UHFFFAOYSA-N 1 2 248.286 0.192 20 30 BCEDLO C#CCNC(=O)[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000220561878 592318206 /nfs/dbraw/zinc/31/82/06/592318206.db2.gz AIDKNFGSFCQUFX-QMMMGPOBSA-N 1 2 203.245 0.264 20 30 BCEDLO C#CCNC(=O)[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000220561878 592318212 /nfs/dbraw/zinc/31/82/12/592318212.db2.gz AIDKNFGSFCQUFX-QMMMGPOBSA-N 1 2 203.245 0.264 20 30 BCEDLO C#CCC[N@H+]1CCSC[C@@H]1C(=O)OC ZINC000887075427 592436025 /nfs/dbraw/zinc/43/60/25/592436025.db2.gz DYJBPGZXSUJCAF-SECBINFHSA-N 1 2 213.302 0.600 20 30 BCEDLO C#CCC[N@@H+]1CCSC[C@@H]1C(=O)OC ZINC000887075427 592436027 /nfs/dbraw/zinc/43/60/27/592436027.db2.gz DYJBPGZXSUJCAF-SECBINFHSA-N 1 2 213.302 0.600 20 30 BCEDLO C#CC[NH+]1CCN(CC(=O)NCCCC)CC1 ZINC000302741695 592553471 /nfs/dbraw/zinc/55/34/71/592553471.db2.gz QTVJTSNDKRCASX-UHFFFAOYSA-N 1 2 237.347 0.154 20 30 BCEDLO N#CCN1CCCN(C(=O)Cc2c[nH+]c[nH]2)CC1 ZINC000982036174 635483116 /nfs/dbraw/zinc/48/31/16/635483116.db2.gz BTRMDTNANDZNJD-UHFFFAOYSA-N 1 2 247.302 0.010 20 30 BCEDLO CSCCO[NH+]=Cc1cnc(N)nc1 ZINC000308684399 631520667 /nfs/dbraw/zinc/52/06/67/631520667.db2.gz YVFXSUAVGPIMQQ-UHFFFAOYSA-N 1 2 212.278 0.772 20 30 BCEDLO C[C@@H](C(=O)NC1(C#N)CCC1)[N@@H+]1CC[C@H]1CO ZINC000934015412 631606509 /nfs/dbraw/zinc/60/65/09/631606509.db2.gz XUXSEEDFOIDENH-UWVGGRQHSA-N 1 2 237.303 0.004 20 30 BCEDLO C[C@@H](C(=O)NC1(C#N)CCC1)[N@H+]1CC[C@H]1CO ZINC000934015412 631606512 /nfs/dbraw/zinc/60/65/12/631606512.db2.gz XUXSEEDFOIDENH-UWVGGRQHSA-N 1 2 237.303 0.004 20 30 BCEDLO C[C@H](C(=O)NC1(C#N)CCC1)[N@@H+]1CC[C@H]1CO ZINC000934015414 631607950 /nfs/dbraw/zinc/60/79/50/631607950.db2.gz XUXSEEDFOIDENH-ZJUUUORDSA-N 1 2 237.303 0.004 20 30 BCEDLO C[C@H](C(=O)NC1(C#N)CCC1)[N@H+]1CC[C@H]1CO ZINC000934015414 631607956 /nfs/dbraw/zinc/60/79/56/631607956.db2.gz XUXSEEDFOIDENH-ZJUUUORDSA-N 1 2 237.303 0.004 20 30 BCEDLO C#CC[N@@H+]1CCO[C@@]2(CCN(C(=O)C3CC3)C2)C1 ZINC000972208937 631874076 /nfs/dbraw/zinc/87/40/76/631874076.db2.gz VWKAIMMKIMZFHZ-AWEZNQCLSA-N 1 2 248.326 0.333 20 30 BCEDLO C#CC[N@H+]1CCO[C@@]2(CCN(C(=O)C3CC3)C2)C1 ZINC000972208937 631874078 /nfs/dbraw/zinc/87/40/78/631874078.db2.gz VWKAIMMKIMZFHZ-AWEZNQCLSA-N 1 2 248.326 0.333 20 30 BCEDLO C=CCS(=O)(=O)CC[NH2+]Cc1nccs1 ZINC000309080453 631874871 /nfs/dbraw/zinc/87/48/71/631874871.db2.gz OWXHBGLMDXKRDC-UHFFFAOYSA-N 1 2 246.357 0.834 20 30 BCEDLO C[C@@]1([NH2+]CCCSCC#N)CCOC1=O ZINC000309144643 631909918 /nfs/dbraw/zinc/90/99/18/631909918.db2.gz UTGBSDJJUQGIKV-SNVBAGLBSA-N 1 2 228.317 0.928 20 30 BCEDLO CN(CC#N)[C@H]1CCN(C(=O)Cc2c[nH+]c[nH]2)C1 ZINC000972429734 632030848 /nfs/dbraw/zinc/03/08/48/632030848.db2.gz OXFXNAFAXBNFMM-NSHDSACASA-N 1 2 247.302 0.008 20 30 BCEDLO C#CC[N@H+](CC#CC)CCN1CCOC1=O ZINC000743852344 632130903 /nfs/dbraw/zinc/13/09/03/632130903.db2.gz MXTGZJBUQOJQNK-UHFFFAOYSA-N 1 2 220.272 0.397 20 30 BCEDLO C#CC[N@@H+](CC#CC)CCN1CCOC1=O ZINC000743852344 632130909 /nfs/dbraw/zinc/13/09/09/632130909.db2.gz MXTGZJBUQOJQNK-UHFFFAOYSA-N 1 2 220.272 0.397 20 30 BCEDLO C[C@@H](CC#N)C(=O)OCC[N@@H+]1CCO[C@H](C)C1 ZINC000849853215 632469558 /nfs/dbraw/zinc/46/95/58/632469558.db2.gz WAJDPEGFJBYASM-WDEREUQCSA-N 1 2 240.303 0.800 20 30 BCEDLO C[C@@H](CC#N)C(=O)OCC[N@H+]1CCO[C@H](C)C1 ZINC000849853215 632469560 /nfs/dbraw/zinc/46/95/60/632469560.db2.gz WAJDPEGFJBYASM-WDEREUQCSA-N 1 2 240.303 0.800 20 30 BCEDLO C=C[C@H](NCc1c[nH+]cn1C)C(=O)OC ZINC000308969242 632600164 /nfs/dbraw/zinc/60/01/64/632600164.db2.gz YAVKONBHKPRMPU-VIFPVBQESA-N 1 2 209.249 0.237 20 30 BCEDLO C#CCC[NH+]1CCN(C(=O)Cc2ccn[nH]2)CC1 ZINC000266642940 632607242 /nfs/dbraw/zinc/60/72/42/632607242.db2.gz YJSHSPSHGNSMFY-UHFFFAOYSA-N 1 2 246.314 0.120 20 30 BCEDLO C[NH+]1CCN(N=Cc2cccnc2N)CC1 ZINC000309281755 632883331 /nfs/dbraw/zinc/88/33/31/632883331.db2.gz NLNCZQZRRZXCFV-UHFFFAOYSA-N 1 2 219.292 0.245 20 30 BCEDLO C#C[C@H]([NH2+]Cc1cn(C)cn1)[C@H]1CCCO1 ZINC000309520318 633187174 /nfs/dbraw/zinc/18/71/74/633187174.db2.gz TZPPYTAAFQKIDE-NWDGAFQWSA-N 1 2 219.288 0.691 20 30 BCEDLO C#C[C@H](C)[NH2+]Cc1nc(Br)nn1C ZINC000894738569 635919450 /nfs/dbraw/zinc/91/94/50/635919450.db2.gz VWBOFNQGUUKHQD-LURJTMIESA-N 1 2 243.108 0.689 20 30 BCEDLO C=CCOCC[N@@H+](C)[C@@H](C)C(=O)OC ZINC000294098654 636068201 /nfs/dbraw/zinc/06/82/01/636068201.db2.gz MGDRTYMMZQIVPE-VIFPVBQESA-N 1 2 201.266 0.682 20 30 BCEDLO C=CCOCC[N@H+](C)[C@@H](C)C(=O)OC ZINC000294098654 636068203 /nfs/dbraw/zinc/06/82/03/636068203.db2.gz MGDRTYMMZQIVPE-VIFPVBQESA-N 1 2 201.266 0.682 20 30 BCEDLO Cc1nc(C)c(C[NH2+][C@@H]2CCCN(O)C2=O)o1 ZINC000895158422 636101308 /nfs/dbraw/zinc/10/13/08/636101308.db2.gz IDBILJIDNOUPPT-SECBINFHSA-N 1 2 239.275 0.761 20 30 BCEDLO CON=C(N)[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000181839766 633928042 /nfs/dbraw/zinc/92/80/42/633928042.db2.gz SICOLCVTXHKUMC-LBPRGKRZSA-N 1 2 249.314 0.806 20 30 BCEDLO CON=C(N)[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000181839766 633928049 /nfs/dbraw/zinc/92/80/49/633928049.db2.gz SICOLCVTXHKUMC-LBPRGKRZSA-N 1 2 249.314 0.806 20 30 BCEDLO Cc1cn(C)nc1C[N@@H+]1CC[C@](O)(CC#N)C1 ZINC000930818034 634117814 /nfs/dbraw/zinc/11/78/14/634117814.db2.gz BWNMICUDFMKXGT-GFCCVEGCSA-N 1 2 234.303 0.579 20 30 BCEDLO Cc1cn(C)nc1C[N@H+]1CC[C@](O)(CC#N)C1 ZINC000930818034 634117819 /nfs/dbraw/zinc/11/78/19/634117819.db2.gz BWNMICUDFMKXGT-GFCCVEGCSA-N 1 2 234.303 0.579 20 30 BCEDLO C#CC1(O)CC[NH+]([C@@H](C)c2ncccn2)CC1 ZINC000931151289 634228040 /nfs/dbraw/zinc/22/80/40/634228040.db2.gz JFZYFOMHYDVJJG-NSHDSACASA-N 1 2 231.299 0.998 20 30 BCEDLO COCCO[NH+]=C(N)c1ccc(OC)cc1 ZINC000194261737 634311389 /nfs/dbraw/zinc/31/13/89/634311389.db2.gz QVLHJGUGGWFCNQ-UHFFFAOYSA-N 1 2 224.260 0.979 20 30 BCEDLO C[C@@H]1[C@H](NCC#N)CCN1C(=O)Cc1[nH]cc[nH+]1 ZINC000987261125 636643019 /nfs/dbraw/zinc/64/30/19/636643019.db2.gz PMHFCBNBRIKPRD-NXEZZACHSA-N 1 2 247.302 0.055 20 30 BCEDLO C[C@H]1C[C@H](NCC#N)CN1C(=O)Cc1c[nH+]c[nH]1 ZINC000989489266 636859456 /nfs/dbraw/zinc/85/94/56/636859456.db2.gz XCBGVQNWMIPJIS-ONGXEEELSA-N 1 2 247.302 0.055 20 30 BCEDLO N#C[C@@H]1CCCN(C(=O)NCCn2cc[nH+]c2)C1 ZINC000905142766 637650590 /nfs/dbraw/zinc/65/05/90/637650590.db2.gz PQUOJVGTQGTFNO-NSHDSACASA-N 1 2 247.302 0.828 20 30 BCEDLO N#Cc1ccc(C[NH2+]CC[N+](=O)[O-])nc1 ZINC000905262164 637715132 /nfs/dbraw/zinc/71/51/32/637715132.db2.gz OVWWEXKHMWHPBN-UHFFFAOYSA-N 1 2 206.205 0.320 20 30 BCEDLO C=CC[C@H]([NH2+]CCN1CCOCC1)C(=O)OC ZINC000905747175 637897450 /nfs/dbraw/zinc/89/74/50/637897450.db2.gz KIIOGULDHCPHLN-NSHDSACASA-N 1 2 242.319 0.026 20 30 BCEDLO C=CC[C@@H]([NH2+]CCC1(O)CCC1)C(=O)OC ZINC000905766372 637920659 /nfs/dbraw/zinc/92/06/59/637920659.db2.gz FCJVUARPQZKGSH-SNVBAGLBSA-N 1 2 227.304 0.999 20 30 BCEDLO C#C[C@@H](NC(=O)Cc1c[nH]c[nH+]1)C(C)C ZINC000907966037 638528791 /nfs/dbraw/zinc/52/87/91/638528791.db2.gz KLFLEYWNDYEQNT-SNVBAGLBSA-N 1 2 205.261 0.726 20 30 BCEDLO C/C(=C/C(=O)N1CC(C#N)C1)C[NH+]1CCOCC1 ZINC000908400541 638696251 /nfs/dbraw/zinc/69/62/51/638696251.db2.gz ZWPZGUCEXRJSIE-WDZFZDKYSA-N 1 2 249.314 0.247 20 30 BCEDLO C#C[C@@](C)(CC)NC(=O)Cc1c[nH]c[nH+]1 ZINC000908528844 638998906 /nfs/dbraw/zinc/99/89/06/638998906.db2.gz DQVPPRBKNNADFO-NSHDSACASA-N 1 2 205.261 0.870 20 30 BCEDLO C#C[C@H](CO)NC(=O)C(C)(C)n1c[nH+]c(C)c1 ZINC000908620988 639038234 /nfs/dbraw/zinc/03/82/34/639038234.db2.gz PLHSCKYYSQUQKO-SNVBAGLBSA-N 1 2 235.287 0.037 20 30 BCEDLO C#CCSCC(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000908757942 639062006 /nfs/dbraw/zinc/06/20/06/639062006.db2.gz GLOILGGRTPRJSY-VIFPVBQESA-N 1 2 235.312 0.290 20 30 BCEDLO N#CC[C@@H](O)C[N@@H+]1CCOc2cc(O)ccc2C1 ZINC000930460807 639761792 /nfs/dbraw/zinc/76/17/92/639761792.db2.gz RDALVMZBSZVBEC-GFCCVEGCSA-N 1 2 248.282 0.861 20 30 BCEDLO N#CC[C@@H](O)C[N@H+]1CCOc2cc(O)ccc2C1 ZINC000930460807 639761802 /nfs/dbraw/zinc/76/18/02/639761802.db2.gz RDALVMZBSZVBEC-GFCCVEGCSA-N 1 2 248.282 0.861 20 30 BCEDLO CC[C@@H](CC#N)[NH2+][C@H]1CCN(OC)C1=O ZINC000930692400 639863235 /nfs/dbraw/zinc/86/32/35/639863235.db2.gz FSDIDBQNUDIAFY-IUCAKERBSA-N 1 2 211.265 0.431 20 30 BCEDLO CC[C@H](CC#N)[NH2+]CC(=O)Nc1cccnn1 ZINC000930693840 639864823 /nfs/dbraw/zinc/86/48/23/639864823.db2.gz UPQLDVXLORYGDS-SECBINFHSA-N 1 2 233.275 0.697 20 30 BCEDLO C#CCCCCC[NH+]1CC(S(N)(=O)=O)C1 ZINC000930735115 639886717 /nfs/dbraw/zinc/88/67/17/639886717.db2.gz NJHQVIBUVSRILQ-UHFFFAOYSA-N 1 2 230.333 0.153 20 30 BCEDLO C=CCCNC(=O)/C=C(\C)C[NH+]1CCOCC1 ZINC000912378172 640033163 /nfs/dbraw/zinc/03/31/63/640033163.db2.gz BZUKHTHAAVOCMI-ZRDIBKRKSA-N 1 2 238.331 0.957 20 30 BCEDLO C#CC1(O)CC[NH+](Cc2cnon2)CC1 ZINC000931149307 640077491 /nfs/dbraw/zinc/07/74/91/640077491.db2.gz HSVCLRBQWAVYFK-UHFFFAOYSA-N 1 2 207.233 0.030 20 30 BCEDLO Cn1c[nH+]cc1[C@@H](CO)NC(=O)C#CC(C)(C)C ZINC000912612408 640137770 /nfs/dbraw/zinc/13/77/70/640137770.db2.gz MVHSXKOOAWXZIF-SNVBAGLBSA-N 1 2 249.314 0.619 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@H+]1Cc2c[nH]nc2[C@@H](C)C1 ZINC000931456164 640213678 /nfs/dbraw/zinc/21/36/78/640213678.db2.gz SEZAMXLUBLKDSJ-VHSXEESVSA-N 1 2 246.314 0.467 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@@H+]1Cc2c[nH]nc2[C@@H](C)C1 ZINC000931456164 640213680 /nfs/dbraw/zinc/21/36/80/640213680.db2.gz SEZAMXLUBLKDSJ-VHSXEESVSA-N 1 2 246.314 0.467 20 30 BCEDLO C=CC[C@H]([NH2+][C@@H](CC)CO)C(=O)OC ZINC000931773663 640366902 /nfs/dbraw/zinc/36/69/02/640366902.db2.gz UDLFMFQRXURJDA-IUCAKERBSA-N 1 2 201.266 0.465 20 30 BCEDLO C[C@@H](C#N)C(=O)N1CC[NH2+][C@@H](c2cn[nH]c2)C1 ZINC000913448319 640373756 /nfs/dbraw/zinc/37/37/56/640373756.db2.gz SUJCBUCWZRXDIM-WCBMZHEXSA-N 1 2 233.275 0.042 20 30 BCEDLO C=CC(C)(C)C(=O)N1CC[N@@H+](C)[C@@H](CO)C1 ZINC000913542196 640392702 /nfs/dbraw/zinc/39/27/02/640392702.db2.gz FCLRFCOOQMMDGV-SNVBAGLBSA-N 1 2 226.320 0.334 20 30 BCEDLO C=CC(C)(C)C(=O)N1CC[N@H+](C)[C@@H](CO)C1 ZINC000913542196 640392705 /nfs/dbraw/zinc/39/27/05/640392705.db2.gz FCLRFCOOQMMDGV-SNVBAGLBSA-N 1 2 226.320 0.334 20 30 BCEDLO C#CCNC(=O)C[NH2+][C@H](c1ncccn1)C1CC1 ZINC000932369912 640501921 /nfs/dbraw/zinc/50/19/21/640501921.db2.gz XFNJMMHMQQYDDC-LBPRGKRZSA-N 1 2 244.298 0.267 20 30 BCEDLO C=CCC[NH+]1CC(NC(=O)c2cc(C)no2)C1 ZINC001030097906 640591873 /nfs/dbraw/zinc/59/18/73/640591873.db2.gz DYQXRZBOFSAGCG-UHFFFAOYSA-N 1 2 235.287 0.973 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2ccccc2O)C1 ZINC001030113239 640601467 /nfs/dbraw/zinc/60/14/67/640601467.db2.gz XBXLMBRECDLQNR-UHFFFAOYSA-N 1 2 244.294 0.830 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2ccc(C)nc2)C1 ZINC001030112502 640604161 /nfs/dbraw/zinc/60/41/61/640604161.db2.gz JLXDGFHDSLKEDK-UHFFFAOYSA-N 1 2 243.310 0.827 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2cncnc2C)C1 ZINC001030131132 640623133 /nfs/dbraw/zinc/62/31/33/640623133.db2.gz KAYIVUKOKVVXDQ-UHFFFAOYSA-N 1 2 244.298 0.222 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)C2=COCCC2)C1 ZINC001030151222 640635777 /nfs/dbraw/zinc/63/57/77/640635777.db2.gz LYFUVQYXJSEWAO-UHFFFAOYSA-N 1 2 234.299 0.504 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2ccc(F)nc2)C1 ZINC001030164622 640648466 /nfs/dbraw/zinc/64/84/66/640648466.db2.gz LHAZEYSUQTUJPC-UHFFFAOYSA-N 1 2 247.273 0.658 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)c2cnn(CC)c2)C1 ZINC001030166915 640649992 /nfs/dbraw/zinc/64/99/92/640649992.db2.gz WKOFUPJDFWXJJJ-UHFFFAOYSA-N 1 2 248.330 0.893 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2n[nH]c(C)c2C)C1 ZINC001030170232 640651933 /nfs/dbraw/zinc/65/19/33/640651933.db2.gz HQLBTFUVWHWYNT-UHFFFAOYSA-N 1 2 246.314 0.464 20 30 BCEDLO C=CC[NH+]1CC(NC(=O)C[C@H]2CCOC2)C1 ZINC001030170581 640652081 /nfs/dbraw/zinc/65/20/81/640652081.db2.gz SZVAEYDNVFKCHN-SNVBAGLBSA-N 1 2 224.304 0.399 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2cnn(CC)c2)C1 ZINC001030168478 640653088 /nfs/dbraw/zinc/65/30/88/640653088.db2.gz XUWXNNAVWGRLLU-UHFFFAOYSA-N 1 2 246.314 0.340 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)[C@@H]2CCCCO2)C1 ZINC001030219649 640690829 /nfs/dbraw/zinc/69/08/29/640690829.db2.gz VAMOISHRFOCGOS-LBPRGKRZSA-N 1 2 238.331 0.932 20 30 BCEDLO C#CCOCC[N@@H+]1CCO[C@H](c2ccnn2C)C1 ZINC000933543883 640724882 /nfs/dbraw/zinc/72/48/82/640724882.db2.gz LKWOPDRMOCPOPH-ZDUSSCGKSA-N 1 2 249.314 0.443 20 30 BCEDLO C#CCOCC[N@H+]1CCO[C@H](c2ccnn2C)C1 ZINC000933543883 640724889 /nfs/dbraw/zinc/72/48/89/640724889.db2.gz LKWOPDRMOCPOPH-ZDUSSCGKSA-N 1 2 249.314 0.443 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)[C@]23C[C@H]2COC3)C1 ZINC001030343197 640773727 /nfs/dbraw/zinc/77/37/27/640773727.db2.gz IYMLKCPLCBSJTA-GWCFXTLKSA-N 1 2 236.315 0.399 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)[C@H]2CO[C@H](C)C2)C1 ZINC001030556615 640910591 /nfs/dbraw/zinc/91/05/91/640910591.db2.gz DBCMNKSWAOBZDJ-GHMZBOCLSA-N 1 2 236.315 0.235 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)c2c[nH]nc2CC)C1 ZINC001030593500 640942009 /nfs/dbraw/zinc/94/20/09/640942009.db2.gz MKVFZJKBLFNERK-UHFFFAOYSA-N 1 2 248.330 0.962 20 30 BCEDLO C#CC1(O)C[NH+](CCCC2CCOCC2)C1 ZINC000934448830 641147210 /nfs/dbraw/zinc/14/72/10/641147210.db2.gz QRURVHKAZXSMHV-UHFFFAOYSA-N 1 2 223.316 0.873 20 30 BCEDLO C#CCNC(=O)C[N@H+]1CCOC[C@@]1(C)C1CC1 ZINC000934483370 641171597 /nfs/dbraw/zinc/17/15/97/641171597.db2.gz DXGDWTGXBSNBNA-ZDUSSCGKSA-N 1 2 236.315 0.237 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1CCOC[C@@]1(C)C1CC1 ZINC000934483370 641171604 /nfs/dbraw/zinc/17/16/04/641171604.db2.gz DXGDWTGXBSNBNA-ZDUSSCGKSA-N 1 2 236.315 0.237 20 30 BCEDLO C#C[C@@H]1CCCC[N@H+]1CCS(=O)(=O)CC ZINC000934512465 641181309 /nfs/dbraw/zinc/18/13/09/641181309.db2.gz NTBSMZQACKCHRX-LLVKDONJSA-N 1 2 229.345 0.909 20 30 BCEDLO C#C[C@@H]1CCCC[N@@H+]1CCS(=O)(=O)CC ZINC000934512465 641181312 /nfs/dbraw/zinc/18/13/12/641181312.db2.gz NTBSMZQACKCHRX-LLVKDONJSA-N 1 2 229.345 0.909 20 30 BCEDLO C#C[C@@H]1CCCC[N@H+]1Cc1nc(=O)n(C)[nH]1 ZINC000934513743 641181656 /nfs/dbraw/zinc/18/16/56/641181656.db2.gz CHOKDPCBSWKNOP-SECBINFHSA-N 1 2 220.276 0.096 20 30 BCEDLO C#C[C@@H]1CCCC[N@@H+]1Cc1nc(=O)n(C)[nH]1 ZINC000934513743 641181661 /nfs/dbraw/zinc/18/16/61/641181661.db2.gz CHOKDPCBSWKNOP-SECBINFHSA-N 1 2 220.276 0.096 20 30 BCEDLO C=CCCC[N@@H+](CC)Cc1nnn(C)n1 ZINC000934644841 641229748 /nfs/dbraw/zinc/22/97/48/641229748.db2.gz JOMXPGPIWZDRRO-UHFFFAOYSA-N 1 2 209.297 0.998 20 30 BCEDLO C=CCCC[N@H+](CC)Cc1nnn(C)n1 ZINC000934644841 641229756 /nfs/dbraw/zinc/22/97/56/641229756.db2.gz JOMXPGPIWZDRRO-UHFFFAOYSA-N 1 2 209.297 0.998 20 30 BCEDLO CC1(C)C(=O)NCC[N@H+]1CC1(CC#N)CC1 ZINC000088259528 641331066 /nfs/dbraw/zinc/33/10/66/641331066.db2.gz QBHHAKRFGYOMSN-UHFFFAOYSA-N 1 2 221.304 0.891 20 30 BCEDLO CC1(C)C(=O)NCC[N@@H+]1CC1(CC#N)CC1 ZINC000088259528 641331070 /nfs/dbraw/zinc/33/10/70/641331070.db2.gz QBHHAKRFGYOMSN-UHFFFAOYSA-N 1 2 221.304 0.891 20 30 BCEDLO 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C=CC[NH+]1CCN(C(=O)C[C@H]2CCOC2)CC1 ZINC000950051691 641885913 /nfs/dbraw/zinc/88/59/13/641885913.db2.gz QSBONQPXQCUUDD-GFCCVEGCSA-N 1 2 238.331 0.743 20 30 BCEDLO NC(=[NH+]OCC(=O)N1CCCC1)c1ccccc1 ZINC000078459967 641924769 /nfs/dbraw/zinc/92/47/69/641924769.db2.gz UVUWJJFQOUPBEA-UHFFFAOYSA-N 1 2 247.298 0.946 20 30 BCEDLO C=CC[NH+]1CCN(C(=O)[C@H]2OCC[C@H]2C)CC1 ZINC000950561487 641931472 /nfs/dbraw/zinc/93/14/72/641931472.db2.gz DWPSZGKABOAZOX-NEPJUHHUSA-N 1 2 238.331 0.742 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2[nH]cnc2C)C1 ZINC001031491274 642217371 /nfs/dbraw/zinc/21/73/71/642217371.db2.gz WUVQNSWIHSQJHU-UHFFFAOYSA-N 1 2 232.287 0.155 20 30 BCEDLO C=C[C@H](C(=O)OC)N1CCc2c([nH+]cn2CC)C1 ZINC000933253641 642422080 /nfs/dbraw/zinc/42/20/80/642422080.db2.gz ILQRWDYJFACZCG-LLVKDONJSA-N 1 2 249.314 0.989 20 30 BCEDLO C#CCC[N@@H+](CCOC)[C@H]1CCS(=O)(=O)C1 ZINC000920415783 642490466 /nfs/dbraw/zinc/49/04/66/642490466.db2.gz LXUSPDLWNQYUIN-NSHDSACASA-N 1 2 245.344 0.145 20 30 BCEDLO 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C=C(C)C[C@H](CO)NC(=O)Cn1cc[nH+]c1 ZINC000922737596 644080043 /nfs/dbraw/zinc/08/00/43/644080043.db2.gz SJNDPHLPVQBJTN-SNVBAGLBSA-N 1 2 223.276 0.326 20 30 BCEDLO C=CC[NH+]1CCN(C(=O)c2nc(C)c[nH]2)CC1 ZINC000951594431 644259661 /nfs/dbraw/zinc/25/96/61/644259661.db2.gz CEUXYAYXIDNHCX-UHFFFAOYSA-N 1 2 234.303 0.662 20 30 BCEDLO C=C(C)C[NH+]1CCN(C(=O)c2cccnn2)CC1 ZINC000952373159 644376652 /nfs/dbraw/zinc/37/66/52/644376652.db2.gz XTOJLOXWTLPXME-UHFFFAOYSA-N 1 2 246.314 0.811 20 30 BCEDLO C=CC[NH+]1CCN(C(=O)[C@]2(C)CCOC2)CC1 ZINC000952415741 644387099 /nfs/dbraw/zinc/38/70/99/644387099.db2.gz KJNRPSZCVPIASI-CYBMUJFWSA-N 1 2 238.331 0.743 20 30 BCEDLO C=CC[NH+]1CCN(C(=O)[C@@H]2CCO[C@H]2C)CC1 ZINC000952419540 644387954 /nfs/dbraw/zinc/38/79/54/644387954.db2.gz XOCFCFCCUZMDIY-NWDGAFQWSA-N 1 2 238.331 0.742 20 30 BCEDLO C#CC[N@H+]1CCC[C@@H](NC(=O)c2cncs2)C1 ZINC000923560851 644502035 /nfs/dbraw/zinc/50/20/35/644502035.db2.gz KPVXBOOYQRZROP-SNVBAGLBSA-N 1 2 249.339 0.971 20 30 BCEDLO C#CC[N@@H+]1CCC[C@@H](NC(=O)c2cncs2)C1 ZINC000923560851 644502046 /nfs/dbraw/zinc/50/20/46/644502046.db2.gz KPVXBOOYQRZROP-SNVBAGLBSA-N 1 2 249.339 0.971 20 30 BCEDLO C=CCONC(=O)NCCNc1cccc[nH+]1 ZINC000838702317 644544154 /nfs/dbraw/zinc/54/41/54/644544154.db2.gz PSOSSBDIRTXPAE-UHFFFAOYSA-N 1 2 236.275 0.910 20 30 BCEDLO C=CCONC(=O)N1CC[NH+](CCOC)CC1 ZINC000838702952 644544192 /nfs/dbraw/zinc/54/41/92/644544192.db2.gz ZVUSVTMSQMVDRC-UHFFFAOYSA-N 1 2 243.307 0.078 20 30 BCEDLO COCC#CC[N@@H+]1CCN2C(=O)OCC[C@@H]2C1 ZINC000764448042 644658271 /nfs/dbraw/zinc/65/82/71/644658271.db2.gz VDTMLAAKRAXGIQ-LLVKDONJSA-N 1 2 238.287 0.163 20 30 BCEDLO COCC#CC[N@H+]1CCN2C(=O)OCC[C@@H]2C1 ZINC000764448042 644658272 /nfs/dbraw/zinc/65/82/72/644658272.db2.gz VDTMLAAKRAXGIQ-LLVKDONJSA-N 1 2 238.287 0.163 20 30 BCEDLO C=CC[NH+]1CCN(C(=O)c2[nH]cnc2CC)CC1 ZINC000957488078 644732317 /nfs/dbraw/zinc/73/23/17/644732317.db2.gz XOMASYFUYLHZFG-UHFFFAOYSA-N 1 2 248.330 0.916 20 30 BCEDLO N#CCCNC(=O)[C@@H]1CCc2[nH+]ccn2C1 ZINC000787620928 644785141 /nfs/dbraw/zinc/78/51/41/644785141.db2.gz JKLYTPHVIXHCNP-SECBINFHSA-N 1 2 218.260 0.475 20 30 BCEDLO CCN1CC[N@H+](CCO[C@@H](C)C#N)C[C@H]1C ZINC000304231578 644878023 /nfs/dbraw/zinc/87/80/23/644878023.db2.gz KYIJZFXDDFLGMB-NEPJUHHUSA-N 1 2 225.336 0.941 20 30 BCEDLO CCN1CC[N@@H+](CCO[C@@H](C)C#N)C[C@H]1C ZINC000304231578 644878025 /nfs/dbraw/zinc/87/80/25/644878025.db2.gz KYIJZFXDDFLGMB-NEPJUHHUSA-N 1 2 225.336 0.941 20 30 BCEDLO CCOC(=O)[C@H]1CCC[N@@H+]1CCO[C@H](C)C#N ZINC000304235023 644878997 /nfs/dbraw/zinc/87/89/97/644878997.db2.gz LYTOLLVIIRRBQZ-GHMZBOCLSA-N 1 2 240.303 0.943 20 30 BCEDLO CCOC(=O)[C@H]1CCC[N@H+]1CCO[C@H](C)C#N ZINC000304235023 644879000 /nfs/dbraw/zinc/87/90/00/644879000.db2.gz LYTOLLVIIRRBQZ-GHMZBOCLSA-N 1 2 240.303 0.943 20 30 BCEDLO C[C@@H](C[NH+]1CCOCC1)OC(=O)CCCC#N ZINC000812615315 644927021 /nfs/dbraw/zinc/92/70/21/644927021.db2.gz CYFMYHFGLSRKTM-NSHDSACASA-N 1 2 240.303 0.944 20 30 BCEDLO Cn1nncc1N[NH2+]C1=CC(=O)N2CCCC[C@H]12 ZINC000814984345 644947309 /nfs/dbraw/zinc/94/73/09/644947309.db2.gz XEPJXCFLTQZPSS-SECBINFHSA-N 1 2 248.290 0.368 20 30 BCEDLO C=CCOCC[N@@H+]1CCO[C@H](C(=O)OCC)C1 ZINC000815052909 644949711 /nfs/dbraw/zinc/94/97/11/644949711.db2.gz GGZPALVFALYCCA-NSHDSACASA-N 1 2 243.303 0.453 20 30 BCEDLO C=CCOCC[N@H+]1CCO[C@H](C(=O)OCC)C1 ZINC000815052909 644949714 /nfs/dbraw/zinc/94/97/14/644949714.db2.gz GGZPALVFALYCCA-NSHDSACASA-N 1 2 243.303 0.453 20 30 BCEDLO C=CC[N@H+](CN1CCC1=O)[C@@H](C)COC ZINC000857237174 645540825 /nfs/dbraw/zinc/54/08/25/645540825.db2.gz QCTOHASSVREIGB-JTQLQIEISA-N 1 2 212.293 0.699 20 30 BCEDLO C=CC[N@@H+](CN1CCC1=O)[C@@H](C)COC ZINC000857237174 645540832 /nfs/dbraw/zinc/54/08/32/645540832.db2.gz QCTOHASSVREIGB-JTQLQIEISA-N 1 2 212.293 0.699 20 30 BCEDLO CC#CC(=O)N[C@@H](CC)C[NH+]1CCOCC1 ZINC000928652248 645852880 /nfs/dbraw/zinc/85/28/80/645852880.db2.gz XBIGYAUSDODOLF-NSHDSACASA-N 1 2 224.304 0.237 20 30 BCEDLO C[C@H](CC#N)[N@H+](C)C[C@@H](O)C1(O)CCOCC1 ZINC000929830788 646347756 /nfs/dbraw/zinc/34/77/56/646347756.db2.gz IVAVIFQWXVGSFH-GHMZBOCLSA-N 1 2 242.319 0.123 20 30 BCEDLO C[C@H](CC#N)[N@@H+](C)C[C@@H](O)C1(O)CCOCC1 ZINC000929830788 646347760 /nfs/dbraw/zinc/34/77/60/646347760.db2.gz IVAVIFQWXVGSFH-GHMZBOCLSA-N 1 2 242.319 0.123 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)C1=CCCC1 ZINC001038159891 711759216 /nfs/dbraw/zinc/75/92/16/711759216.db2.gz ZWQMJHRUESBDBH-GFCCVEGCSA-N 1 2 218.300 0.920 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)C1=CCCC1 ZINC001038159891 711759217 /nfs/dbraw/zinc/75/92/17/711759217.db2.gz ZWQMJHRUESBDBH-GFCCVEGCSA-N 1 2 218.300 0.920 20 30 BCEDLO C#CCNC(=O)C[N@H+]1C[C@@H](C)OC(C)(C)C1 ZINC000068477303 711887365 /nfs/dbraw/zinc/88/73/65/711887365.db2.gz IQMKYHKZXLNHLL-SNVBAGLBSA-N 1 2 224.304 0.235 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1C[C@@H](C)OC(C)(C)C1 ZINC000068477303 711887367 /nfs/dbraw/zinc/88/73/67/711887367.db2.gz IQMKYHKZXLNHLL-SNVBAGLBSA-N 1 2 224.304 0.235 20 30 BCEDLO C=CC[N@@H+]1CCO[C@H](CNC(=O)[C@@H]2C[C@H]2C)C1 ZINC001035476379 712134043 /nfs/dbraw/zinc/13/40/43/712134043.db2.gz REPZEXLOSLKAJG-IJLUTSLNSA-N 1 2 238.331 0.645 20 30 BCEDLO C=CC[N@H+]1CCO[C@H](CNC(=O)[C@@H]2C[C@H]2C)C1 ZINC001035476379 712134045 /nfs/dbraw/zinc/13/40/45/712134045.db2.gz REPZEXLOSLKAJG-IJLUTSLNSA-N 1 2 238.331 0.645 20 30 BCEDLO CCOCCO[NH+]=Cc1c(Cl)nc(N)n1C ZINC000378862687 712364077 /nfs/dbraw/zinc/36/40/77/712364077.db2.gz UDRZBGPGLVZQER-UHFFFAOYSA-N 1 2 246.698 0.873 20 30 BCEDLO CC(=[NH+]NCC(N)=O)c1cc(N)ccc1F ZINC000378862890 712364742 /nfs/dbraw/zinc/36/47/42/712364742.db2.gz UNFIAPXWMTVFMC-UHFFFAOYSA-N 1 2 224.239 0.207 20 30 BCEDLO CC(=[NH+]NCCO)c1cc(N)ccc1F ZINC000378863693 712364563 /nfs/dbraw/zinc/36/45/63/712364563.db2.gz WABYKIIQNVPJDO-UHFFFAOYSA-N 1 2 211.240 0.714 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)C1CCC1 ZINC001038001278 712897769 /nfs/dbraw/zinc/89/77/69/712897769.db2.gz QTLVKDZBBOSPOO-NSHDSACASA-N 1 2 206.289 0.610 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)C1CCC1 ZINC001038001278 712897770 /nfs/dbraw/zinc/89/77/70/712897770.db2.gz QTLVKDZBBOSPOO-NSHDSACASA-N 1 2 206.289 0.610 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1cccnc1 ZINC001038016278 712898033 /nfs/dbraw/zinc/89/80/33/712898033.db2.gz NMVQCIDHHNSHOF-ZDUSSCGKSA-N 1 2 243.310 0.909 20 30 BCEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1cccnc1 ZINC001038016278 712898034 /nfs/dbraw/zinc/89/80/34/712898034.db2.gz NMVQCIDHHNSHOF-ZDUSSCGKSA-N 1 2 243.310 0.909 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccccn1 ZINC001038009320 712898303 /nfs/dbraw/zinc/89/83/03/712898303.db2.gz UAECDCPRYHZRET-GFCCVEGCSA-N 1 2 243.310 0.909 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1ccccn1 ZINC001038009320 712898304 /nfs/dbraw/zinc/89/83/04/712898304.db2.gz UAECDCPRYHZRET-GFCCVEGCSA-N 1 2 243.310 0.909 20 30 BCEDLO CC[C@@H](C)N[NH+]=Cc1c(N)ncnc1OC ZINC000381445604 710637392 /nfs/dbraw/zinc/63/73/92/710637392.db2.gz AXMHAJGWLQHJAV-SSDOTTSWSA-N 1 2 223.280 0.789 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1ccn(C)n1)[C@H]1CCCO1 ZINC000381602528 710660950 /nfs/dbraw/zinc/66/09/50/710660950.db2.gz OMFHRPZNWIITCJ-VXGBXAGGSA-N 1 2 219.288 0.691 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1[nH]ncc1C)[C@@H]1CCCO1 ZINC000393747025 710671311 /nfs/dbraw/zinc/67/13/11/710671311.db2.gz NGDQUJHHZMUAGY-PWSUYJOCSA-N 1 2 219.288 0.989 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1n[nH]cc1C)[C@@H]1CCCO1 ZINC000393747025 710671315 /nfs/dbraw/zinc/67/13/15/710671315.db2.gz NGDQUJHHZMUAGY-PWSUYJOCSA-N 1 2 219.288 0.989 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1coc(C)n1 ZINC001038196743 710679189 /nfs/dbraw/zinc/67/91/89/710679189.db2.gz DTISPDKJRBBNTM-NSHDSACASA-N 1 2 247.298 0.810 20 30 BCEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1coc(C)n1 ZINC001038196743 710679191 /nfs/dbraw/zinc/67/91/91/710679191.db2.gz DTISPDKJRBBNTM-NSHDSACASA-N 1 2 247.298 0.810 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@H]1OCC[C@H]1C ZINC001038706012 710701745 /nfs/dbraw/zinc/70/17/45/710701745.db2.gz SEMOKLYQGZPVQL-WOPDTQHZSA-N 1 2 236.315 0.235 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@H]1OCC[C@H]1C ZINC001038706012 710701749 /nfs/dbraw/zinc/70/17/49/710701749.db2.gz SEMOKLYQGZPVQL-WOPDTQHZSA-N 1 2 236.315 0.235 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@@H]1CCO[C@H]1C=C ZINC001038707211 710702128 /nfs/dbraw/zinc/70/21/28/710702128.db2.gz DLJVMFIGWXPTBL-UPJWGTAASA-N 1 2 248.326 0.401 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@@H]1CCO[C@H]1C=C ZINC001038707211 710702129 /nfs/dbraw/zinc/70/21/29/710702129.db2.gz DLJVMFIGWXPTBL-UPJWGTAASA-N 1 2 248.326 0.401 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1nc(C)oc1C ZINC001038838828 710709357 /nfs/dbraw/zinc/70/93/57/710709357.db2.gz YLKLTDFTZZSEPM-NSHDSACASA-N 1 2 247.298 0.729 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1nc(C)oc1C ZINC001038838828 710709359 /nfs/dbraw/zinc/70/93/59/710709359.db2.gz YLKLTDFTZZSEPM-NSHDSACASA-N 1 2 247.298 0.729 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1ncccn1 ZINC001038833695 710710754 /nfs/dbraw/zinc/71/07/54/710710754.db2.gz SKORIWRAKLJPST-NSHDSACASA-N 1 2 244.298 0.304 20 30 BCEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1ncccn1 ZINC001038833695 710710756 /nfs/dbraw/zinc/71/07/56/710710756.db2.gz SKORIWRAKLJPST-NSHDSACASA-N 1 2 244.298 0.304 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cc(CC)on1 ZINC001038942470 710715360 /nfs/dbraw/zinc/71/53/60/710715360.db2.gz WVMHWYDEFWQAJL-JTQLQIEISA-N 1 2 247.298 0.674 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cc(CC)on1 ZINC001038942470 710715363 /nfs/dbraw/zinc/71/53/63/710715363.db2.gz WVMHWYDEFWQAJL-JTQLQIEISA-N 1 2 247.298 0.674 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1ccnc(C)n1 ZINC001039030204 710717856 /nfs/dbraw/zinc/71/78/56/710717856.db2.gz VFDCSHVGQDHCEJ-LLVKDONJSA-N 1 2 244.298 0.222 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccnc(C)n1 ZINC001039030204 710717859 /nfs/dbraw/zinc/71/78/59/710717859.db2.gz VFDCSHVGQDHCEJ-LLVKDONJSA-N 1 2 244.298 0.222 20 30 BCEDLO C=CC[N@H+]1CC[C@@H]1CNC(=O)c1nonc1C ZINC001039080026 710719626 /nfs/dbraw/zinc/71/96/26/710719626.db2.gz AVZAZSXVBIGDIX-SECBINFHSA-N 1 2 236.275 0.368 20 30 BCEDLO C=CC[N@@H+]1CC[C@@H]1CNC(=O)c1nonc1C ZINC001039080026 710719628 /nfs/dbraw/zinc/71/96/28/710719628.db2.gz AVZAZSXVBIGDIX-SECBINFHSA-N 1 2 236.275 0.368 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)c2cnn(C)c2)C1 ZINC001042464028 710783945 /nfs/dbraw/zinc/78/39/45/710783945.db2.gz SXWSMZUTXLFATM-UHFFFAOYSA-N 1 2 246.314 0.200 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)Cc2ccon2)C1 ZINC001042547052 710791293 /nfs/dbraw/zinc/79/12/93/710791293.db2.gz KEVDHSSRYJSEOX-UHFFFAOYSA-N 1 2 235.287 0.546 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)Cc2cc[nH]n2)C1 ZINC001042563849 710793061 /nfs/dbraw/zinc/79/30/61/710793061.db2.gz XVVSQJPCCYHVFY-UHFFFAOYSA-N 1 2 234.303 0.281 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)Cc2ccn[nH]2)C1 ZINC001042565424 710793454 /nfs/dbraw/zinc/79/34/54/710793454.db2.gz XNWIRJYXIXMAOL-UHFFFAOYSA-N 1 2 246.314 0.118 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)c2nc(C)c[nH]2)C1 ZINC001044028990 710816758 /nfs/dbraw/zinc/81/67/58/710816758.db2.gz UTDMVECQMLVMFH-UHFFFAOYSA-N 1 2 246.314 0.498 20 30 BCEDLO C=C(C)C[NH+]1CC(N(C)C(=O)c2ncccn2)C1 ZINC001044075944 710818188 /nfs/dbraw/zinc/81/81/88/710818188.db2.gz HEHXIGVSFTUHJQ-UHFFFAOYSA-N 1 2 246.314 0.809 20 30 BCEDLO CC#CC[NH+]1CCN([C@@H]2CCN(C(C)=O)C2)CC1 ZINC001051963570 710960780 /nfs/dbraw/zinc/96/07/80/710960780.db2.gz XKIUHGHAUPZGHD-CQSZACIVSA-N 1 2 249.358 0.248 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1C[C@@H](CC)O[C@@H](CC)C1 ZINC000398601720 711413165 /nfs/dbraw/zinc/41/31/65/711413165.db2.gz AVHYOJYBSUGPBV-TXEJJXNPSA-N 1 2 238.331 0.625 20 30 BCEDLO C#CCNC(=O)C[N@H+]1C[C@@H](CC)O[C@@H](CC)C1 ZINC000398601720 711413168 /nfs/dbraw/zinc/41/31/68/711413168.db2.gz AVHYOJYBSUGPBV-TXEJJXNPSA-N 1 2 238.331 0.625 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1cn(C)nn1)[C@H]1CCCO1 ZINC000381497893 710646763 /nfs/dbraw/zinc/64/67/63/710646763.db2.gz BQIRVTBCWNBHEB-GHMZBOCLSA-N 1 2 220.276 0.086 20 30 BCEDLO C=CC[N@@H+]1CC[C@H]1CNC(=O)c1cnco1 ZINC001038563440 710693599 /nfs/dbraw/zinc/69/35/99/710693599.db2.gz MADXBAMKMXUZQG-VIFPVBQESA-N 1 2 221.260 0.665 20 30 BCEDLO C=CC[N@H+]1CC[C@H]1CNC(=O)c1cnco1 ZINC001038563440 710693601 /nfs/dbraw/zinc/69/36/01/710693601.db2.gz MADXBAMKMXUZQG-VIFPVBQESA-N 1 2 221.260 0.665 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@@H]1C[C@H]1C ZINC001038604662 710696841 /nfs/dbraw/zinc/69/68/41/710696841.db2.gz FGDDUFMHZUYASC-GMTAPVOTSA-N 1 2 206.289 0.466 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@@H]1C[C@H]1C ZINC001038604662 710696844 /nfs/dbraw/zinc/69/68/44/710696844.db2.gz FGDDUFMHZUYASC-GMTAPVOTSA-N 1 2 206.289 0.466 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@@H]1C[C@H]1C ZINC001038604663 710697742 /nfs/dbraw/zinc/69/77/42/710697742.db2.gz FGDDUFMHZUYASC-OUAUKWLOSA-N 1 2 206.289 0.466 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@@H]1C[C@H]1C ZINC001038604663 710697744 /nfs/dbraw/zinc/69/77/44/710697744.db2.gz FGDDUFMHZUYASC-OUAUKWLOSA-N 1 2 206.289 0.466 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1ccn(CC)n1 ZINC001038783378 710705806 /nfs/dbraw/zinc/70/58/06/710705806.db2.gz WYPDUVQFRRMNHG-LLVKDONJSA-N 1 2 246.314 0.340 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccn(CC)n1 ZINC001038783378 710705808 /nfs/dbraw/zinc/70/58/08/710705808.db2.gz WYPDUVQFRRMNHG-LLVKDONJSA-N 1 2 246.314 0.340 20 30 BCEDLO C#CCNC(=O)C[N@@H+](C)Cc1cc(C#N)cs1 ZINC000933780430 711550660 /nfs/dbraw/zinc/55/06/60/711550660.db2.gz QOUPCVVAQOJPNO-UHFFFAOYSA-N 1 2 247.323 0.801 20 30 BCEDLO C#CCNC(=O)C[N@H+](C)Cc1cc(C#N)cs1 ZINC000933780430 711550663 /nfs/dbraw/zinc/55/06/63/711550663.db2.gz QOUPCVVAQOJPNO-UHFFFAOYSA-N 1 2 247.323 0.801 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1n[nH]cc1C ZINC001038235138 711574267 /nfs/dbraw/zinc/57/42/67/711574267.db2.gz LQPFLCUUVJEYFX-JTQLQIEISA-N 1 2 232.287 0.155 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1n[nH]cc1C ZINC001038235138 711574270 /nfs/dbraw/zinc/57/42/70/711574270.db2.gz LQPFLCUUVJEYFX-JTQLQIEISA-N 1 2 232.287 0.155 20 30 BCEDLO CCS(=O)(=O)C[C@H](C)[NH2+]CC1(C#N)CC1 ZINC000309054749 711585836 /nfs/dbraw/zinc/58/58/36/711585836.db2.gz SZIUDKKEXNPHNP-VIFPVBQESA-N 1 2 230.333 0.703 20 30 BCEDLO C[C@]1(C2CC2)COCC[N@@H+]1CC(=O)NCC#N ZINC000934484063 711589495 /nfs/dbraw/zinc/58/94/95/711589495.db2.gz ZNXXRGKRTJQSGP-GFCCVEGCSA-N 1 2 237.303 0.127 20 30 BCEDLO C[C@]1(C2CC2)COCC[N@H+]1CC(=O)NCC#N ZINC000934484063 711589497 /nfs/dbraw/zinc/58/94/97/711589497.db2.gz ZNXXRGKRTJQSGP-GFCCVEGCSA-N 1 2 237.303 0.127 20 30 BCEDLO COCC[N@@H+](CCC#N)CCO[C@H]1CCOC1 ZINC000724936171 711631014 /nfs/dbraw/zinc/63/10/14/711631014.db2.gz LXKFOUDULSCSFH-LBPRGKRZSA-N 1 2 242.319 0.654 20 30 BCEDLO COCC[N@H+](CCC#N)CCO[C@H]1CCOC1 ZINC000724936171 711631015 /nfs/dbraw/zinc/63/10/15/711631015.db2.gz LXKFOUDULSCSFH-LBPRGKRZSA-N 1 2 242.319 0.654 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccc[nH]1 ZINC001038048704 711694150 /nfs/dbraw/zinc/69/41/50/711694150.db2.gz NIICKVZPZDDYCR-LLVKDONJSA-N 1 2 231.299 0.842 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1ccc[nH]1 ZINC001038048704 711694152 /nfs/dbraw/zinc/69/41/52/711694152.db2.gz NIICKVZPZDDYCR-LLVKDONJSA-N 1 2 231.299 0.842 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1ccc[nH]1 ZINC001038048706 711694205 /nfs/dbraw/zinc/69/42/05/711694205.db2.gz NIICKVZPZDDYCR-NSHDSACASA-N 1 2 231.299 0.842 20 30 BCEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1ccc[nH]1 ZINC001038048706 711694206 /nfs/dbraw/zinc/69/42/06/711694206.db2.gz NIICKVZPZDDYCR-NSHDSACASA-N 1 2 231.299 0.842 20 30 BCEDLO C=CCn1cc(CNc2cc(NC)[nH+]cn2)nn1 ZINC000894270911 711766930 /nfs/dbraw/zinc/76/69/30/711766930.db2.gz LRQBBUHQGBYSMM-UHFFFAOYSA-N 1 2 245.290 0.908 20 30 BCEDLO C=CCn1cc(CNc2cc(NC)nc[nH+]2)nn1 ZINC000894270911 711766932 /nfs/dbraw/zinc/76/69/32/711766932.db2.gz LRQBBUHQGBYSMM-UHFFFAOYSA-N 1 2 245.290 0.908 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)c2ccn(C)c2)C1 ZINC001042613996 711788322 /nfs/dbraw/zinc/78/83/22/711788322.db2.gz YGMNWQBIYWBBSA-UHFFFAOYSA-N 1 2 245.326 0.805 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1ncoc1C ZINC001038112022 711798965 /nfs/dbraw/zinc/79/89/65/711798965.db2.gz KYUXNDHQBATIEF-NSHDSACASA-N 1 2 247.298 0.810 20 30 BCEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1ncoc1C ZINC001038112022 711798966 /nfs/dbraw/zinc/79/89/66/711798966.db2.gz KYUXNDHQBATIEF-NSHDSACASA-N 1 2 247.298 0.810 20 30 BCEDLO C=CC[N@@H+]1CC[C@@H]1CNC(=O)c1cocn1 ZINC001038114321 711799916 /nfs/dbraw/zinc/79/99/16/711799916.db2.gz HYQPPEBNYHZJLK-SECBINFHSA-N 1 2 221.260 0.665 20 30 BCEDLO C=CC[N@H+]1CC[C@@H]1CNC(=O)c1cocn1 ZINC001038114321 711799917 /nfs/dbraw/zinc/79/99/17/711799917.db2.gz HYQPPEBNYHZJLK-SECBINFHSA-N 1 2 221.260 0.665 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1ccncc1F ZINC001038118675 711801061 /nfs/dbraw/zinc/80/10/61/711801061.db2.gz HUNKJDPATQZJMT-SNVBAGLBSA-N 1 2 247.273 0.658 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccncc1F ZINC001038118675 711801062 /nfs/dbraw/zinc/80/10/62/711801062.db2.gz HUNKJDPATQZJMT-SNVBAGLBSA-N 1 2 247.273 0.658 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1ccncc1F ZINC001038118674 711801093 /nfs/dbraw/zinc/80/10/93/711801093.db2.gz HUNKJDPATQZJMT-JTQLQIEISA-N 1 2 247.273 0.658 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1ccncc1F ZINC001038118674 711801095 /nfs/dbraw/zinc/80/10/95/711801095.db2.gz HUNKJDPATQZJMT-JTQLQIEISA-N 1 2 247.273 0.658 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)C(C)(C)F)C1 ZINC001042405758 711820794 /nfs/dbraw/zinc/82/07/94/711820794.db2.gz OLSFHAFCBWAAJH-UHFFFAOYSA-N 1 2 226.295 0.900 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@@H]1CCC1(F)F ZINC001038390177 711825116 /nfs/dbraw/zinc/82/51/16/711825116.db2.gz HHKSZDWWFWKOMI-ZJUUUORDSA-N 1 2 242.269 0.855 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@@H]1CCC1(F)F ZINC001038390177 711825117 /nfs/dbraw/zinc/82/51/17/711825117.db2.gz HHKSZDWWFWKOMI-ZJUUUORDSA-N 1 2 242.269 0.855 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@H]1CCCCO1 ZINC001032354475 711914098 /nfs/dbraw/zinc/91/40/98/711914098.db2.gz LRSAJUQKQNAVEB-AVGNSLFASA-N 1 2 248.326 0.474 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@H]1CCCCO1 ZINC001032354475 711914099 /nfs/dbraw/zinc/91/40/99/711914099.db2.gz LRSAJUQKQNAVEB-AVGNSLFASA-N 1 2 248.326 0.474 20 30 BCEDLO CC#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)C#CC1CC1 ZINC001032392175 711916605 /nfs/dbraw/zinc/91/66/05/711916605.db2.gz JCNIAHFNLZGQKG-KBPBESRZSA-N 1 2 242.322 0.708 20 30 BCEDLO CC#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)C#CC1CC1 ZINC001032392175 711916606 /nfs/dbraw/zinc/91/66/06/711916606.db2.gz JCNIAHFNLZGQKG-KBPBESRZSA-N 1 2 242.322 0.708 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)C1CC(OC)C1 ZINC001032465269 711919332 /nfs/dbraw/zinc/91/93/32/711919332.db2.gz WANOQPFORCMXMJ-ZFQMDJOTSA-N 1 2 248.326 0.330 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)C1CC(OC)C1 ZINC001032465269 711919336 /nfs/dbraw/zinc/91/93/36/711919336.db2.gz WANOQPFORCMXMJ-ZFQMDJOTSA-N 1 2 248.326 0.330 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)C(C)(C)C ZINC001032745567 711934998 /nfs/dbraw/zinc/93/49/98/711934998.db2.gz BBQOKZBMMAOISI-QWRGUYRKSA-N 1 2 220.316 0.951 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)C(C)(C)C ZINC001032745567 711934999 /nfs/dbraw/zinc/93/49/99/711934999.db2.gz BBQOKZBMMAOISI-QWRGUYRKSA-N 1 2 220.316 0.951 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1cc(C)n[nH]1 ZINC001038092039 711960385 /nfs/dbraw/zinc/96/03/85/711960385.db2.gz XDVPZZBEYOQNJE-NSHDSACASA-N 1 2 246.314 0.546 20 30 BCEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1cc(C)n[nH]1 ZINC001038092039 711960386 /nfs/dbraw/zinc/96/03/86/711960386.db2.gz XDVPZZBEYOQNJE-NSHDSACASA-N 1 2 246.314 0.546 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1CCO[C@@H](CCF)C1 ZINC000700598523 712000110 /nfs/dbraw/zinc/00/01/10/712000110.db2.gz VXXXECNGNCBPLT-MNOVXSKESA-N 1 2 230.283 0.975 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1CCO[C@@H](CCF)C1 ZINC000700598523 712000111 /nfs/dbraw/zinc/00/01/11/712000111.db2.gz VXXXECNGNCBPLT-MNOVXSKESA-N 1 2 230.283 0.975 20 30 BCEDLO C=CC[N@H+]1CC[C@@H](N(C)C(=O)Cc2ncn[nH]2)C1 ZINC001033563399 712004414 /nfs/dbraw/zinc/00/44/14/712004414.db2.gz WARHXFBTGGOFPR-SNVBAGLBSA-N 1 2 249.318 0.066 20 30 BCEDLO C=CC[N@@H+]1CC[C@@H](N(C)C(=O)Cc2ncn[nH]2)C1 ZINC001033563399 712004415 /nfs/dbraw/zinc/00/44/15/712004415.db2.gz WARHXFBTGGOFPR-SNVBAGLBSA-N 1 2 249.318 0.066 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CC[C@H](OCC)C1 ZINC000701829758 712030065 /nfs/dbraw/zinc/03/00/65/712030065.db2.gz QYBHFLVEFXIAQN-VHSXEESVSA-N 1 2 213.277 0.825 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CC[C@H](OCC)C1 ZINC000701829758 712030066 /nfs/dbraw/zinc/03/00/66/712030066.db2.gz QYBHFLVEFXIAQN-VHSXEESVSA-N 1 2 213.277 0.825 20 30 BCEDLO C#CC1(O)CC[NH+](Cc2ncc(C)cn2)CC1 ZINC000708102070 712181946 /nfs/dbraw/zinc/18/19/46/712181946.db2.gz LJSHVQSUHSWYNH-UHFFFAOYSA-N 1 2 231.299 0.745 20 30 BCEDLO C#CCCCS(=O)(=O)Nc1cc[nH+]cc1 ZINC000710203960 712248205 /nfs/dbraw/zinc/24/82/05/712248205.db2.gz AHXIHJOYSMGJIH-UHFFFAOYSA-N 1 2 224.285 0.659 20 30 BCEDLO C=CCNC(=O)C[NH2+]Cc1cn(CCC)nn1 ZINC000714416168 712485617 /nfs/dbraw/zinc/48/56/17/712485617.db2.gz NVROVJPYARDQNS-UHFFFAOYSA-N 1 2 237.307 0.080 20 30 BCEDLO C#C[C@H]1CCC[N@@H+](CC(=O)Nc2ccon2)C1 ZINC000847026973 712608283 /nfs/dbraw/zinc/60/82/83/712608283.db2.gz ITJQGABDTZFIOD-JTQLQIEISA-N 1 2 233.271 0.958 20 30 BCEDLO C#C[C@H]1CCC[N@H+](CC(=O)Nc2ccon2)C1 ZINC000847026973 712608284 /nfs/dbraw/zinc/60/82/84/712608284.db2.gz ITJQGABDTZFIOD-JTQLQIEISA-N 1 2 233.271 0.958 20 30 BCEDLO C=C(C)C[NH+]1CCN(C(C)(C)CO)CC1 ZINC000605420406 343976452 /nfs/dbraw/zinc/97/64/52/343976452.db2.gz HGJPCIMZHLGTHX-UHFFFAOYSA-N 1 2 212.337 0.951 20 30 BCEDLO CC[C@@H](C#N)NC(=O)[C@@H]1C[C@H]1c1c[nH+]c[nH]1 ZINC000602089212 349435850 /nfs/dbraw/zinc/43/58/50/349435850.db2.gz SPYQLEXJUJTTIU-DJLDLDEBSA-N 1 2 218.260 0.932 20 30 BCEDLO CC[C@@H](C#N)NC(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1 ZINC000602089212 349435854 /nfs/dbraw/zinc/43/58/54/349435854.db2.gz SPYQLEXJUJTTIU-DJLDLDEBSA-N 1 2 218.260 0.932 20 30 BCEDLO C[C@@H](CCC#N)[NH+]1CCS(=O)CC1 ZINC000307685019 349451195 /nfs/dbraw/zinc/45/11/95/349451195.db2.gz XGEYMGRPGXABCD-VIFPVBQESA-N 1 2 200.307 0.743 20 30 BCEDLO C[C@@H](C#N)CNC(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000602288533 349494299 /nfs/dbraw/zinc/49/42/99/349494299.db2.gz VKTQCGUZWHSORW-IUCAKERBSA-N 1 2 233.275 0.267 20 30 BCEDLO C[C@H](C#N)CNC(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000602288531 349494400 /nfs/dbraw/zinc/49/44/00/349494400.db2.gz VKTQCGUZWHSORW-BDAKNGLRSA-N 1 2 233.275 0.267 20 30 BCEDLO N#CCCCNC(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000602289804 349495129 /nfs/dbraw/zinc/49/51/29/349495129.db2.gz PTYGMZQZHPNIHL-VIFPVBQESA-N 1 2 233.275 0.411 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H]2CC[C@@H](C1)S2(=O)=O ZINC000527532041 398171387 /nfs/dbraw/zinc/17/13/87/398171387.db2.gz GYFYFLUXBJNGSW-MNOVXSKESA-N 1 2 227.329 0.661 20 30 BCEDLO CC#CC[N@H+]1CC[C@H]2CC[C@@H](C1)S2(=O)=O ZINC000527532041 398171389 /nfs/dbraw/zinc/17/13/89/398171389.db2.gz GYFYFLUXBJNGSW-MNOVXSKESA-N 1 2 227.329 0.661 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+]1CCO[C@H](CC)C1 ZINC000045753436 398183071 /nfs/dbraw/zinc/18/30/71/398183071.db2.gz LAVDTRSCVBUIOL-WDEREUQCSA-N 1 2 224.304 0.235 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+]1CCO[C@H](CC)C1 ZINC000045753436 398183074 /nfs/dbraw/zinc/18/30/74/398183074.db2.gz LAVDTRSCVBUIOL-WDEREUQCSA-N 1 2 224.304 0.235 20 30 BCEDLO CC#CC[N@H+](C)CC(=O)N(C)CC(F)(F)F ZINC000339755350 398164429 /nfs/dbraw/zinc/16/44/29/398164429.db2.gz GBRTXZAAPBWVON-UHFFFAOYSA-N 1 2 236.237 0.962 20 30 BCEDLO CC#CC[N@@H+](C)CC(=O)N(C)CC(F)(F)F ZINC000339755350 398164430 /nfs/dbraw/zinc/16/44/30/398164430.db2.gz GBRTXZAAPBWVON-UHFFFAOYSA-N 1 2 236.237 0.962 20 30 BCEDLO CC#CC[N@H+](C)C[C@H]1CCCS(=O)(=O)C1 ZINC000339758173 398165638 /nfs/dbraw/zinc/16/56/38/398165638.db2.gz VTGRCYSSPUHXPB-LLVKDONJSA-N 1 2 229.345 0.766 20 30 BCEDLO CC#CC[N@@H+](C)C[C@H]1CCCS(=O)(=O)C1 ZINC000339758173 398165641 /nfs/dbraw/zinc/16/56/41/398165641.db2.gz VTGRCYSSPUHXPB-LLVKDONJSA-N 1 2 229.345 0.766 20 30 BCEDLO CCNC(=O)NC(=O)C[NH2+][C@H](CC)CC#N ZINC000576238286 365534031 /nfs/dbraw/zinc/53/40/31/365534031.db2.gz ZCDCLQJNJRVLHB-MRVPVSSYSA-N 1 2 226.280 0.114 20 30 BCEDLO COCC#CC[N@@H+]1CC(C)(C)O[C@@H]2COC[C@H]21 ZINC000649912810 398185332 /nfs/dbraw/zinc/18/53/32/398185332.db2.gz QZTJRSUREKRXLG-VXGBXAGGSA-N 1 2 239.315 0.514 20 30 BCEDLO COCC#CC[N@H+]1CC(C)(C)O[C@@H]2COC[C@H]21 ZINC000649912810 398185333 /nfs/dbraw/zinc/18/53/33/398185333.db2.gz QZTJRSUREKRXLG-VXGBXAGGSA-N 1 2 239.315 0.514 20 30 BCEDLO CC(=O)[C@@](C)(O)C[N@@H+]1CCC[C@](C)(C#N)C1 ZINC000649423092 398223098 /nfs/dbraw/zinc/22/30/98/398223098.db2.gz JXSOXUXXWIIUDD-NEPJUHHUSA-N 1 2 224.304 0.952 20 30 BCEDLO CC(=O)[C@@](C)(O)C[N@H+]1CCC[C@](C)(C#N)C1 ZINC000649423092 398223102 /nfs/dbraw/zinc/22/31/02/398223102.db2.gz JXSOXUXXWIIUDD-NEPJUHHUSA-N 1 2 224.304 0.952 20 30 BCEDLO C#CC[NH+](CC#C)CC(=O)NC(=O)NC(C)(C)C ZINC000076185833 398226348 /nfs/dbraw/zinc/22/63/48/398226348.db2.gz NSDHTHBJYMVHOH-UHFFFAOYSA-N 1 2 249.314 0.179 20 30 BCEDLO CN(CC#N)C(=O)C1CC[NH+](CC(F)F)CC1 ZINC000343274741 136227063 /nfs/dbraw/zinc/22/70/63/136227063.db2.gz DJHMWTSCYLJGFF-UHFFFAOYSA-N 1 2 245.273 0.945 20 30 BCEDLO CC#CC(=O)NC[C@@H](C)Cn1cc[nH+]c1 ZINC000283248973 136228652 /nfs/dbraw/zinc/22/86/52/136228652.db2.gz QEMGDBIANJIOPM-SNVBAGLBSA-N 1 2 205.261 0.659 20 30 BCEDLO C=CCCS(=O)(=O)NCc1c[nH+]cn1C ZINC000290283968 538946471 /nfs/dbraw/zinc/94/64/71/538946471.db2.gz VVRRAAFLMJKCSY-UHFFFAOYSA-N 1 2 229.305 0.416 20 30 BCEDLO C=C(C)CS(=O)(=O)NCc1c[nH+]cn1C ZINC000290314955 538946851 /nfs/dbraw/zinc/94/68/51/538946851.db2.gz YTWJDSULRNHYDM-UHFFFAOYSA-N 1 2 229.305 0.416 20 30 BCEDLO C=CCNC(=O)[C@H](C)[NH+]1CCN(C2CC2)CC1 ZINC000343529422 136231161 /nfs/dbraw/zinc/23/11/61/136231161.db2.gz UZMFVNNEVSVUJW-NSHDSACASA-N 1 2 237.347 0.457 20 30 BCEDLO Cn1nnc(C[NH+]2CCC(CCC#N)CC2)n1 ZINC000399745011 342742376 /nfs/dbraw/zinc/74/23/76/342742376.db2.gz MTBHVBLDXCWWHW-UHFFFAOYSA-N 1 2 234.307 0.726 20 30 BCEDLO C[C@H]1[NH2+]CC[C@H]1C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000583933196 342728112 /nfs/dbraw/zinc/72/81/12/342728112.db2.gz GJPFUQYLFMQVQX-RNFRBKRXSA-N 1 2 244.258 0.090 20 30 BCEDLO Cc1cc(C(=O)N[C@](C)(C#N)C[NH+](C)C)ncn1 ZINC000583938503 342728928 /nfs/dbraw/zinc/72/89/28/342728928.db2.gz ZIJQWQDHGGHHSV-GFCCVEGCSA-N 1 2 247.302 0.359 20 30 BCEDLO C=C(C)CN(C)C(=O)NC[C@@H]1COCC[N@@H+]1C ZINC000624732036 342823688 /nfs/dbraw/zinc/82/36/88/342823688.db2.gz OFOSDFADJSVXPU-LLVKDONJSA-N 1 2 241.335 0.535 20 30 BCEDLO C=C(C)CN(C)C(=O)NC[C@@H]1COCC[N@H+]1C ZINC000624732036 342823690 /nfs/dbraw/zinc/82/36/90/342823690.db2.gz OFOSDFADJSVXPU-LLVKDONJSA-N 1 2 241.335 0.535 20 30 BCEDLO COCC#CCSc1nc(N)cc(C)[nH+]1 ZINC000379957498 538982801 /nfs/dbraw/zinc/98/28/01/538982801.db2.gz LYFBHDYWHBAPBZ-UHFFFAOYSA-N 1 2 223.301 0.939 20 30 BCEDLO C[C@@H]1C[N@@H+](CCn2cnc(C#N)n2)C[C@H](C)O1 ZINC000313794883 346868507 /nfs/dbraw/zinc/86/85/07/346868507.db2.gz KJDAKTIABAXOLZ-AOOOYVTPSA-N 1 2 235.291 0.259 20 30 BCEDLO C[C@@H]1C[N@H+](CCn2cnc(C#N)n2)C[C@H](C)O1 ZINC000313794883 346868514 /nfs/dbraw/zinc/86/85/14/346868514.db2.gz KJDAKTIABAXOLZ-AOOOYVTPSA-N 1 2 235.291 0.259 20 30 BCEDLO C[C@@H](CC#N)[NH2+]Cc1cn(C)nc1[N+](=O)[O-] ZINC000602606780 349629103 /nfs/dbraw/zinc/62/91/03/349629103.db2.gz DGGYYYIDLJAMDT-ZETCQYMHSA-N 1 2 223.236 0.720 20 30 BCEDLO CC#CC[N@@H+]1CCCC[C@@H](S(C)(=O)=O)C1 ZINC000336483450 398320664 /nfs/dbraw/zinc/32/06/64/398320664.db2.gz LQPSTKQDONMGTH-LLVKDONJSA-N 1 2 229.345 0.909 20 30 BCEDLO CC#CC[N@H+]1CCCC[C@@H](S(C)(=O)=O)C1 ZINC000336483450 398320666 /nfs/dbraw/zinc/32/06/66/398320666.db2.gz LQPSTKQDONMGTH-LLVKDONJSA-N 1 2 229.345 0.909 20 30 BCEDLO C[C@H](CCC#N)C[NH+]1CC(S(C)(=O)=O)C1 ZINC000602685556 349677332 /nfs/dbraw/zinc/67/73/32/349677332.db2.gz JEGPVSBOQOHOTG-SECBINFHSA-N 1 2 230.333 0.655 20 30 BCEDLO CNC(=O)C1C[NH+](Cc2cccc(C#N)n2)C1 ZINC000602688065 349678373 /nfs/dbraw/zinc/67/83/73/349678373.db2.gz JKBVWTWDRIVZNE-UHFFFAOYSA-N 1 2 230.271 0.131 20 30 BCEDLO C[C@@H](CC#N)[N@H+](C)CCN1CCCC1=O ZINC000171998134 398345152 /nfs/dbraw/zinc/34/51/52/398345152.db2.gz LTUQBOXOJWCSHA-JTQLQIEISA-N 1 2 209.293 0.843 20 30 BCEDLO C[C@@H](CC#N)[N@@H+](C)CCN1CCCC1=O ZINC000171998134 398345153 /nfs/dbraw/zinc/34/51/53/398345153.db2.gz LTUQBOXOJWCSHA-JTQLQIEISA-N 1 2 209.293 0.843 20 30 BCEDLO CO[C@]1(C[NH+]2CC(C)(C#N)C2)CCOC1 ZINC000602689696 349684884 /nfs/dbraw/zinc/68/48/84/349684884.db2.gz GZPFDDYYWIUOIK-NSHDSACASA-N 1 2 210.277 0.637 20 30 BCEDLO CO[C@@H](C(=O)N[C@@](C)(C#N)C[NH+](C)C)C1CC1 ZINC000580317267 346906458 /nfs/dbraw/zinc/90/64/58/346906458.db2.gz SELLXAXUIXNVHY-PWSUYJOCSA-N 1 2 239.319 0.371 20 30 BCEDLO Cc1nnc(NC(=O)[C@@H]2C[N@H+](C)CCO2)n1C ZINC000329728713 136256412 /nfs/dbraw/zinc/25/64/12/136256412.db2.gz FPEPERABPQXILS-QMMMGPOBSA-N 1 2 239.279 0.042 20 30 BCEDLO Cc1nnc(NC(=O)[C@@H]2C[N@@H+](C)CCO2)n1C ZINC000329728713 136256413 /nfs/dbraw/zinc/25/64/13/136256413.db2.gz FPEPERABPQXILS-QMMMGPOBSA-N 1 2 239.279 0.042 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000029313439 187208210 /nfs/dbraw/zinc/20/82/10/187208210.db2.gz XBFLVGNWVAFCGW-AXFHLTTASA-N 1 2 224.304 0.234 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000029313439 187208213 /nfs/dbraw/zinc/20/82/13/187208213.db2.gz XBFLVGNWVAFCGW-AXFHLTTASA-N 1 2 224.304 0.234 20 30 BCEDLO COCCN1CC[NH+](CC2(CC#N)CC2)CC1 ZINC000602762622 349733486 /nfs/dbraw/zinc/73/34/86/349733486.db2.gz OMHUHGNIFWSSEG-UHFFFAOYSA-N 1 2 237.347 0.944 20 30 BCEDLO C[C@@H](CC#N)[NH2+]CC(=O)NC[C@H]1CCCO1 ZINC000602861660 349773292 /nfs/dbraw/zinc/77/32/92/349773292.db2.gz GYSZZQXXCQQITG-VHSXEESVSA-N 1 2 225.292 0.173 20 30 BCEDLO C[C@H](CC#N)[NH2+]CC(=O)N(C)c1nccs1 ZINC000602863151 349774600 /nfs/dbraw/zinc/77/46/00/349774600.db2.gz NZHADBKGHNTQKX-MRVPVSSYSA-N 1 2 238.316 0.998 20 30 BCEDLO C[C@@H]1CN(Cc2[nH+]ccn2C)C[C@H](C)N1CC#N ZINC000602848725 349784077 /nfs/dbraw/zinc/78/40/77/349784077.db2.gz HYIIMYRBIVOGQQ-TXEJJXNPSA-N 1 2 247.346 0.838 20 30 BCEDLO C[C@@H]1C[NH+](Cc2cc[nH]n2)C[C@@H](C)N1CC#N ZINC000602847350 349782434 /nfs/dbraw/zinc/78/24/34/349782434.db2.gz AOIIAKLHQLAEDB-GHMZBOCLSA-N 1 2 233.319 0.828 20 30 BCEDLO C[C@H]1C[NH+](Cc2cc[nH]n2)C[C@H](C)N1CC#N ZINC000602847354 349782782 /nfs/dbraw/zinc/78/27/82/349782782.db2.gz AOIIAKLHQLAEDB-QWRGUYRKSA-N 1 2 233.319 0.828 20 30 BCEDLO C[C@@H]1C[N@@H+](Cc2nccn2C)C[C@H](C)N1CC#N ZINC000602848725 349784079 /nfs/dbraw/zinc/78/40/79/349784079.db2.gz HYIIMYRBIVOGQQ-TXEJJXNPSA-N 1 2 247.346 0.838 20 30 BCEDLO C[C@@H]1C[N@H+](Cc2nccn2C)C[C@H](C)N1CC#N ZINC000602848725 349784080 /nfs/dbraw/zinc/78/40/80/349784080.db2.gz HYIIMYRBIVOGQQ-TXEJJXNPSA-N 1 2 247.346 0.838 20 30 BCEDLO CNC(=O)[C@H]1C[N@H+](CC2(CC#N)CC2)CCO1 ZINC000602807098 349769744 /nfs/dbraw/zinc/76/97/44/349769744.db2.gz UQEWETDJUBMMAZ-SNVBAGLBSA-N 1 2 237.303 0.127 20 30 BCEDLO CNC(=O)[C@H]1C[N@@H+](CC2(CC#N)CC2)CCO1 ZINC000602807098 349769746 /nfs/dbraw/zinc/76/97/46/349769746.db2.gz UQEWETDJUBMMAZ-SNVBAGLBSA-N 1 2 237.303 0.127 20 30 BCEDLO CCCCOCCNC(=O)C[NH2+][C@H](C)CC#N ZINC000602859813 349771054 /nfs/dbraw/zinc/77/10/54/349771054.db2.gz AVSZSPKDZWCHPY-LLVKDONJSA-N 1 2 241.335 0.811 20 30 BCEDLO C[C@@H]1C[NH+](Cc2cnnn2C)C[C@@H](C)N1CC#N ZINC000602849731 349784705 /nfs/dbraw/zinc/78/47/05/349784705.db2.gz NCTVHQHKHOBUKO-GHMZBOCLSA-N 1 2 248.334 0.233 20 30 BCEDLO C[C@@H]1C[N@@H+](Cc2ncccn2)C[C@H](C)N1CC#N ZINC000602850740 349785928 /nfs/dbraw/zinc/78/59/28/349785928.db2.gz SAOZUIWBEXCYSJ-TXEJJXNPSA-N 1 2 245.330 0.895 20 30 BCEDLO C[C@@H]1C[N@H+](Cc2ncccn2)C[C@H](C)N1CC#N ZINC000602850740 349785929 /nfs/dbraw/zinc/78/59/29/349785929.db2.gz SAOZUIWBEXCYSJ-TXEJJXNPSA-N 1 2 245.330 0.895 20 30 BCEDLO C[C@@H]1C[N@@H+](Cc2ccn(C)n2)C[C@H](C)N1CC#N ZINC000602853531 349787315 /nfs/dbraw/zinc/78/73/15/349787315.db2.gz JRNNFWDBFSVFCO-TXEJJXNPSA-N 1 2 247.346 0.838 20 30 BCEDLO C[C@@H]1C[N@H+](Cc2ccn(C)n2)C[C@H](C)N1CC#N ZINC000602853531 349787318 /nfs/dbraw/zinc/78/73/18/349787318.db2.gz JRNNFWDBFSVFCO-TXEJJXNPSA-N 1 2 247.346 0.838 20 30 BCEDLO C[C@H]1C[NH+](CCC#N)C[C@H](C)N1CC#N ZINC000602854650 349787801 /nfs/dbraw/zinc/78/78/01/349787801.db2.gz CTSGRPACRAEWIX-QWRGUYRKSA-N 1 2 206.293 0.818 20 30 BCEDLO C=CCNC(=O)NC(=O)[C@H](C)[NH2+][C@@H](C)CC#N ZINC000602864165 349796427 /nfs/dbraw/zinc/79/64/27/349796427.db2.gz QZWUXYKRYLMFAB-IUCAKERBSA-N 1 2 238.291 0.278 20 30 BCEDLO C[C@@H](CC#N)[NH2+]CC(=O)NC(=O)NC(C)(C)C ZINC000602863677 349795972 /nfs/dbraw/zinc/79/59/72/349795972.db2.gz PKBZEQPRXBZGMJ-QMMMGPOBSA-N 1 2 240.307 0.502 20 30 BCEDLO CC#CC[NH2+]Cc1cn(CCOC(C)C)nn1 ZINC000640834420 362061719 /nfs/dbraw/zinc/06/17/19/362061719.db2.gz ORFLTUUJSUJAGZ-UHFFFAOYSA-N 1 2 236.319 0.816 20 30 BCEDLO CC(C)CNC(=O)NC(=O)C[NH2+][C@H](C)CC#N ZINC000602865234 349797128 /nfs/dbraw/zinc/79/71/28/349797128.db2.gz VGKQZMXGUYWJAG-SECBINFHSA-N 1 2 240.307 0.360 20 30 BCEDLO C[C@@H]1C[N@H+](CCC#N)C[C@]2(CCOC2)O1 ZINC000373795586 136269462 /nfs/dbraw/zinc/26/94/62/136269462.db2.gz FJWYCGRULGHKJP-MNOVXSKESA-N 1 2 210.277 0.780 20 30 BCEDLO C[C@@H]1C[N@@H+](CCC#N)C[C@]2(CCOC2)O1 ZINC000373795586 136269463 /nfs/dbraw/zinc/26/94/63/136269463.db2.gz FJWYCGRULGHKJP-MNOVXSKESA-N 1 2 210.277 0.780 20 30 BCEDLO CC#CC(=O)NCc1ccc(N(C)C)[nH+]c1 ZINC000277520010 187239314 /nfs/dbraw/zinc/23/93/14/187239314.db2.gz TYDFEBZABHAYCX-UHFFFAOYSA-N 1 2 217.272 0.787 20 30 BCEDLO C#Cc1ccc(C[N@@H+]2CCO[C@@H](C(N)=O)C2)cc1 ZINC000278832629 187239772 /nfs/dbraw/zinc/23/97/72/187239772.db2.gz CREHEBNDSROECV-CYBMUJFWSA-N 1 2 244.294 0.354 20 30 BCEDLO C#Cc1ccc(C[N@H+]2CCO[C@@H](C(N)=O)C2)cc1 ZINC000278832629 187239774 /nfs/dbraw/zinc/23/97/74/187239774.db2.gz CREHEBNDSROECV-CYBMUJFWSA-N 1 2 244.294 0.354 20 30 BCEDLO C[C@H](CC#N)[NH2+][C@H](C)C(=O)NC1(C#N)CCC1 ZINC000602870598 349801585 /nfs/dbraw/zinc/80/15/85/349801585.db2.gz NQUHQKFCOWJYPA-NXEZZACHSA-N 1 2 234.303 0.829 20 30 BCEDLO C[C@@H](C#N)C(=O)N[C@H]1CCN(c2cccc[nH+]2)C1 ZINC000338115553 136279571 /nfs/dbraw/zinc/27/95/71/136279571.db2.gz NFCWRIAOMDBVKG-QWRGUYRKSA-N 1 2 244.298 0.936 20 30 BCEDLO Cn1nnnc1C[N@H+](C)[C@@H]1CC[C@@H](C#N)C1 ZINC000339016573 136279900 /nfs/dbraw/zinc/27/99/00/136279900.db2.gz CGPOTCXBJWNWEO-RKDXNWHRSA-N 1 2 220.280 0.334 20 30 BCEDLO Cn1nnnc1C[N@@H+](C)[C@@H]1CC[C@@H](C#N)C1 ZINC000339016573 136279901 /nfs/dbraw/zinc/27/99/01/136279901.db2.gz CGPOTCXBJWNWEO-RKDXNWHRSA-N 1 2 220.280 0.334 20 30 BCEDLO CC#CCNCc1cn(Cc2c[nH+]cn2C)nn1 ZINC000641038099 362150367 /nfs/dbraw/zinc/15/03/67/362150367.db2.gz KHQAVGLTPZXYOQ-UHFFFAOYSA-N 1 2 244.302 0.173 20 30 BCEDLO C=CCN1CC[C@H]([NH2+][C@H](C)CC#N)C1=O ZINC000602871931 349803295 /nfs/dbraw/zinc/80/32/95/349803295.db2.gz YOOPTYXBWTZINM-ZJUUUORDSA-N 1 2 207.277 0.665 20 30 BCEDLO C#CC(C)(C)NC(=O)CCn1cc[nH+]c1 ZINC000070118733 343301585 /nfs/dbraw/zinc/30/15/85/343301585.db2.gz XFGLNWSIZJHBPX-UHFFFAOYSA-N 1 2 205.261 0.801 20 30 BCEDLO CCN1CC[N@H+](CCCSCC#N)CC1=O ZINC000348814328 136298842 /nfs/dbraw/zinc/29/88/42/136298842.db2.gz CHUGINKKCZWSSR-UHFFFAOYSA-N 1 2 241.360 0.797 20 30 BCEDLO CCN1CC[N@@H+](CCCSCC#N)CC1=O ZINC000348814328 136298843 /nfs/dbraw/zinc/29/88/43/136298843.db2.gz CHUGINKKCZWSSR-UHFFFAOYSA-N 1 2 241.360 0.797 20 30 BCEDLO C#CC[NH+](CC#C)[C@@H](C)C(=O)NCC(F)(F)F ZINC000299204117 343398625 /nfs/dbraw/zinc/39/86/25/343398625.db2.gz GOYWGFCDKKFOTC-VIFPVBQESA-N 1 2 246.232 0.622 20 30 BCEDLO O=C(C[N@@H+]1CCN2C(=O)CC[C@@H]2C1)NC1CC1 ZINC000329019408 136364534 /nfs/dbraw/zinc/36/45/34/136364534.db2.gz HJAKNJBKIDPVLP-SNVBAGLBSA-N 1 2 237.303 0.412 20 30 BCEDLO O=C(C[N@H+]1CCN2C(=O)CC[C@@H]2C1)NC1CC1 ZINC000329019408 136364535 /nfs/dbraw/zinc/36/45/35/136364535.db2.gz HJAKNJBKIDPVLP-SNVBAGLBSA-N 1 2 237.303 0.412 20 30 BCEDLO Cn1cncc1C(=O)N[C@@H]1CCn2cc[nH+]c2C1 ZINC000329417185 136365597 /nfs/dbraw/zinc/36/55/97/136365597.db2.gz GJAYUGBFFABGMR-SECBINFHSA-N 1 2 245.286 0.936 20 30 BCEDLO COCC(=O)N1CC[NH+]([C@@H](C)CCC#N)CC1 ZINC000351609341 136369901 /nfs/dbraw/zinc/36/99/01/136369901.db2.gz RHUHSRWRTNASQF-NSHDSACASA-N 1 2 239.319 0.469 20 30 BCEDLO Cc1nn(Cc2c[nH+]cn2C)cc1C#N ZINC000335861407 344033118 /nfs/dbraw/zinc/03/31/18/344033118.db2.gz YGSSDVRMRZKNBY-UHFFFAOYSA-N 1 2 201.233 0.845 20 30 BCEDLO CO[C@H]1C[N@@H+](C[C@@H](O)CC(C)(C)C#N)CCO1 ZINC000602896364 349812945 /nfs/dbraw/zinc/81/29/45/349812945.db2.gz FXFFNMMBLWUKLS-WDEREUQCSA-N 1 2 242.319 0.592 20 30 BCEDLO C#CCNC(=O)CC[N@@H+]1CCC[C@H]1c1ncon1 ZINC000491122286 259363080 /nfs/dbraw/zinc/36/30/80/259363080.db2.gz VFDIJBZGXHZZRF-JTQLQIEISA-N 1 2 248.286 0.346 20 30 BCEDLO C#CCNC(=O)CC[N@H+]1CCC[C@H]1c1ncon1 ZINC000491122286 259363081 /nfs/dbraw/zinc/36/30/81/259363081.db2.gz VFDIJBZGXHZZRF-JTQLQIEISA-N 1 2 248.286 0.346 20 30 BCEDLO CO[C@H]1C[N@H+](C[C@@H](O)CC(C)(C)C#N)CCO1 ZINC000602896364 349812928 /nfs/dbraw/zinc/81/29/28/349812928.db2.gz FXFFNMMBLWUKLS-WDEREUQCSA-N 1 2 242.319 0.592 20 30 BCEDLO COCC[N@H+](CCC#N)CCC(=O)N(C)C ZINC000070846206 343513360 /nfs/dbraw/zinc/51/33/60/343513360.db2.gz TVMIFKCSVNMWFO-UHFFFAOYSA-N 1 2 227.308 0.327 20 30 BCEDLO COCC[N@@H+](CCC#N)CCC(=O)N(C)C ZINC000070846206 343513362 /nfs/dbraw/zinc/51/33/62/343513362.db2.gz TVMIFKCSVNMWFO-UHFFFAOYSA-N 1 2 227.308 0.327 20 30 BCEDLO CO[C@@H]1C[N@@H+]([C@@H]2CC[C@H](C#N)C2)CCO1 ZINC000602901117 349816247 /nfs/dbraw/zinc/81/62/47/349816247.db2.gz YSUFCLQRHIGPSC-AXFHLTTASA-N 1 2 210.277 0.983 20 30 BCEDLO CO[C@@H]1C[N@H+]([C@@H]2CC[C@H](C#N)C2)CCO1 ZINC000602901117 349816251 /nfs/dbraw/zinc/81/62/51/349816251.db2.gz YSUFCLQRHIGPSC-AXFHLTTASA-N 1 2 210.277 0.983 20 30 BCEDLO C=C[C@H](CO)[NH2+][C@@H](C)c1nc(C(=O)OC)co1 ZINC000602905301 349818415 /nfs/dbraw/zinc/81/84/15/349818415.db2.gz MDCKJNGHRMAXBH-JGVFFNPUSA-N 1 2 240.259 0.659 20 30 BCEDLO C=C[C@H](CO)[NH2+][C@H](C)c1nc(C(=O)OC)co1 ZINC000602905299 349818902 /nfs/dbraw/zinc/81/89/02/349818902.db2.gz MDCKJNGHRMAXBH-HTQZYQBOSA-N 1 2 240.259 0.659 20 30 BCEDLO C=CCNC(=O)C[N@@H+](C)[C@H]1CCC[C@@H]1C#N ZINC000602975388 349840648 /nfs/dbraw/zinc/84/06/48/349840648.db2.gz AHWBXYLVXSVYJV-MNOVXSKESA-N 1 2 221.304 0.913 20 30 BCEDLO C=CCNC(=O)C[N@H+](C)[C@H]1CCC[C@@H]1C#N ZINC000602975388 349840652 /nfs/dbraw/zinc/84/06/52/349840652.db2.gz AHWBXYLVXSVYJV-MNOVXSKESA-N 1 2 221.304 0.913 20 30 BCEDLO C[N@H+](CCNS(C)(=O)=O)[C@H]1CCC[C@H]1C#N ZINC000602976781 349840857 /nfs/dbraw/zinc/84/08/57/349840857.db2.gz SRSWXVHAENLMNT-UWVGGRQHSA-N 1 2 245.348 0.160 20 30 BCEDLO C[N@@H+](CCNS(C)(=O)=O)[C@H]1CCC[C@H]1C#N ZINC000602976781 349840860 /nfs/dbraw/zinc/84/08/60/349840860.db2.gz SRSWXVHAENLMNT-UWVGGRQHSA-N 1 2 245.348 0.160 20 30 BCEDLO C[N@H+](CC(=O)N1CCC1)[C@@H]1CCC[C@@H]1C#N ZINC000602976268 349840974 /nfs/dbraw/zinc/84/09/74/349840974.db2.gz NKHOKFJAHWJBNQ-GHMZBOCLSA-N 1 2 221.304 0.843 20 30 BCEDLO C[N@@H+](CC(=O)N1CCC1)[C@@H]1CCC[C@@H]1C#N ZINC000602976268 349840977 /nfs/dbraw/zinc/84/09/77/349840977.db2.gz NKHOKFJAHWJBNQ-GHMZBOCLSA-N 1 2 221.304 0.843 20 30 BCEDLO CC#CCNC(=O)NC[C@@H]1CC[NH2+]CC1(F)F ZINC000418728549 192065655 /nfs/dbraw/zinc/06/56/55/192065655.db2.gz NIJPVQYVGLOXEY-VIFPVBQESA-N 1 2 245.273 0.554 20 30 BCEDLO CCOC(=O)[C@]1(C)C[N@H+](CCCC#N)CCO1 ZINC000603002217 349854145 /nfs/dbraw/zinc/85/41/45/349854145.db2.gz BPYQVRGRCDBNLD-LBPRGKRZSA-N 1 2 240.303 0.944 20 30 BCEDLO CCOC(=O)[C@]1(C)C[N@@H+](CCCC#N)CCO1 ZINC000603002217 349854148 /nfs/dbraw/zinc/85/41/48/349854148.db2.gz BPYQVRGRCDBNLD-LBPRGKRZSA-N 1 2 240.303 0.944 20 30 BCEDLO C=C[C@@H](C(=O)OC)[NH+]1CCC(C)(CO)CC1 ZINC000401853978 343881786 /nfs/dbraw/zinc/88/17/86/343881786.db2.gz UOQWYHORJKCPMO-JTQLQIEISA-N 1 2 227.304 0.808 20 30 BCEDLO CCOC[C@H](O)C[N@@H+](CCC#N)CCOC ZINC000068951298 343930246 /nfs/dbraw/zinc/93/02/46/343930246.db2.gz XQNLHWAUECMEKZ-LLVKDONJSA-N 1 2 230.308 0.246 20 30 BCEDLO CCOC[C@H](O)C[N@H+](CCC#N)CCOC ZINC000068951298 343930248 /nfs/dbraw/zinc/93/02/48/343930248.db2.gz XQNLHWAUECMEKZ-LLVKDONJSA-N 1 2 230.308 0.246 20 30 BCEDLO C=CCC[C@@H](O)Cn1cc(C[NH2+]CC#CC)nn1 ZINC000641213004 362275563 /nfs/dbraw/zinc/27/55/63/362275563.db2.gz WYXBIGCEQQKCIX-CYBMUJFWSA-N 1 2 248.330 0.718 20 30 BCEDLO C=C(C)CS(=O)(=O)N1CC[NH+](CC)CC1 ZINC000188141884 259374417 /nfs/dbraw/zinc/37/44/17/259374417.db2.gz PBPJJJKIBIXVEG-UHFFFAOYSA-N 1 2 232.349 0.530 20 30 BCEDLO Cc1cc(N2CCN(CCC#N)CC2)nc[nH+]1 ZINC000601261392 347040844 /nfs/dbraw/zinc/04/08/44/347040844.db2.gz CNLJNOGZTDIUDP-UHFFFAOYSA-N 1 2 231.303 0.821 20 30 BCEDLO C[C@@H](CC#N)NS(=O)(=O)CCn1cc[nH+]c1 ZINC000603280002 349906681 /nfs/dbraw/zinc/90/66/81/349906681.db2.gz JSPIAKJUAFGXEM-VIFPVBQESA-N 1 2 242.304 0.105 20 30 BCEDLO C=C[C@H]([NH2+]C[C@H]1C[C@@H](OC)C1)C(=O)OC ZINC000600615450 344337001 /nfs/dbraw/zinc/33/70/01/344337001.db2.gz OSMFSGRKBJMPRZ-AEJSXWLSSA-N 1 2 213.277 0.729 20 30 BCEDLO C[C@@H](C#N)NC(=O)[C@H]1CCCc2[nH+]c[nH]c21 ZINC000408275010 344423044 /nfs/dbraw/zinc/42/30/44/344423044.db2.gz RRFQXVLORRHBPE-YUMQZZPRSA-N 1 2 218.260 0.858 20 30 BCEDLO C[C@@H](C#N)NC(=O)[C@H]1CCCc2[nH]c[nH+]c21 ZINC000408275010 344423045 /nfs/dbraw/zinc/42/30/45/344423045.db2.gz RRFQXVLORRHBPE-YUMQZZPRSA-N 1 2 218.260 0.858 20 30 BCEDLO C[C@@H]1C[N@H+](CC(=O)NCC#N)C[C@H](C2CC2)O1 ZINC000408276703 344425585 /nfs/dbraw/zinc/42/55/85/344425585.db2.gz KQGJEALICIYUMJ-MWLCHTKSSA-N 1 2 237.303 0.125 20 30 BCEDLO C[C@@H]1C[N@@H+](CC(=O)NCC#N)C[C@H](C2CC2)O1 ZINC000408276703 344425587 /nfs/dbraw/zinc/42/55/87/344425587.db2.gz KQGJEALICIYUMJ-MWLCHTKSSA-N 1 2 237.303 0.125 20 30 BCEDLO N#CCC[NH2+][C@H]1CCN(C2CCC2)C1=O ZINC000600759494 344369250 /nfs/dbraw/zinc/36/92/50/344369250.db2.gz GWITVWKLWOTXRJ-JTQLQIEISA-N 1 2 207.277 0.643 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+](CC)CCOCCO ZINC000380796820 344440317 /nfs/dbraw/zinc/44/03/17/344440317.db2.gz DQPCRJJQWNYMSY-JTQLQIEISA-N 1 2 231.292 0.045 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+](CC)CCOCCO ZINC000380796820 344440320 /nfs/dbraw/zinc/44/03/20/344440320.db2.gz DQPCRJJQWNYMSY-JTQLQIEISA-N 1 2 231.292 0.045 20 30 BCEDLO C[C@@H](C#N)C[N@H+](C)CCN1CCOCC1 ZINC000042461054 344455650 /nfs/dbraw/zinc/45/56/50/344455650.db2.gz UAMGUPUOTBCOGU-NSHDSACASA-N 1 2 211.309 0.410 20 30 BCEDLO C[C@@H](C#N)C[N@@H+](C)CCN1CCOCC1 ZINC000042461054 344455653 /nfs/dbraw/zinc/45/56/53/344455653.db2.gz UAMGUPUOTBCOGU-NSHDSACASA-N 1 2 211.309 0.410 20 30 BCEDLO C[C@@H](C#N)CN(C)CC[NH+]1CCOCC1 ZINC000042461054 344455656 /nfs/dbraw/zinc/45/56/56/344455656.db2.gz UAMGUPUOTBCOGU-NSHDSACASA-N 1 2 211.309 0.410 20 30 BCEDLO C#CC[NH+]1CCN(c2cnccn2)CC1 ZINC000042632925 344460617 /nfs/dbraw/zinc/46/06/17/344460617.db2.gz HZUTYUNNUZMHIZ-UHFFFAOYSA-N 1 2 202.261 0.232 20 30 BCEDLO C[NH+]1CCN(C(=O)c2cccc(C#N)n2)CC1 ZINC000259081736 344539296 /nfs/dbraw/zinc/53/92/96/344539296.db2.gz YECBEKWZFDOOJB-UHFFFAOYSA-N 1 2 230.271 0.341 20 30 BCEDLO Cc1ccc(C(N)=[NH+]OCCO)cc1F ZINC000111997694 344610672 /nfs/dbraw/zinc/61/06/72/344610672.db2.gz RITCXZFXWYQCDH-UHFFFAOYSA-N 1 2 212.224 0.763 20 30 BCEDLO Cc1cc(C(N)=[NH+]OCCO)ccc1F ZINC000111997718 344610686 /nfs/dbraw/zinc/61/06/86/344610686.db2.gz OVZPRVOHIPVYIF-UHFFFAOYSA-N 1 2 212.224 0.763 20 30 BCEDLO O=C1CCC(=O)N1CC/[NH+]=C/c1ccccc1O ZINC000113771281 344675098 /nfs/dbraw/zinc/67/50/98/344675098.db2.gz CGBDFNMABRDJFR-NTEUORMPSA-N 1 2 246.266 0.960 20 30 BCEDLO N#CCC[N@@H+]1CCC[C@H]1CN1CCOCC1 ZINC000075889497 344786383 /nfs/dbraw/zinc/78/63/83/344786383.db2.gz ROOLBQDBAQRQEL-LBPRGKRZSA-N 1 2 223.320 0.697 20 30 BCEDLO N#CCC[N@H+]1CCC[C@H]1CN1CCOCC1 ZINC000075889497 344786384 /nfs/dbraw/zinc/78/63/84/344786384.db2.gz ROOLBQDBAQRQEL-LBPRGKRZSA-N 1 2 223.320 0.697 20 30 BCEDLO C=C(C)CS(=O)(=O)N1CC(n2cc[nH+]c2)C1 ZINC000583359884 344788499 /nfs/dbraw/zinc/78/84/99/344788499.db2.gz YIYJRBVJCGBZFT-UHFFFAOYSA-N 1 2 241.316 0.646 20 30 BCEDLO CC(C)(C#N)C(=O)NCCn1cc[nH+]c1 ZINC000044351193 534971797 /nfs/dbraw/zinc/97/17/97/534971797.db2.gz VCCHBLYYUPODCV-UHFFFAOYSA-N 1 2 206.249 0.549 20 30 BCEDLO CCn1nc2c(cc1=O)C[N@@H+](CCC#N)CC2 ZINC000078612926 344890341 /nfs/dbraw/zinc/89/03/41/344890341.db2.gz KHOMNIXYSPFYBT-UHFFFAOYSA-N 1 2 232.287 0.535 20 30 BCEDLO CCn1nc2c(cc1=O)C[N@H+](CCC#N)CC2 ZINC000078612926 344890343 /nfs/dbraw/zinc/89/03/43/344890343.db2.gz KHOMNIXYSPFYBT-UHFFFAOYSA-N 1 2 232.287 0.535 20 30 BCEDLO CC#CC[N@@H+]1CCC[C@H]1c1nncn1C ZINC000156759066 187296750 /nfs/dbraw/zinc/29/67/50/187296750.db2.gz ONOWSCCKLPVLNO-JTQLQIEISA-N 1 2 204.277 0.975 20 30 BCEDLO CC#CC[N@H+]1CCC[C@H]1c1nncn1C ZINC000156759066 187296752 /nfs/dbraw/zinc/29/67/52/187296752.db2.gz ONOWSCCKLPVLNO-JTQLQIEISA-N 1 2 204.277 0.975 20 30 BCEDLO C[N@@H+]1CCO[C@@H](C(=O)NC2(C#N)CCCC2)C1 ZINC000408271409 345002630 /nfs/dbraw/zinc/00/26/30/345002630.db2.gz NERNCAQULCUOPP-SNVBAGLBSA-N 1 2 237.303 0.270 20 30 BCEDLO C[N@H+]1CCO[C@@H](C(=O)NC2(C#N)CCCC2)C1 ZINC000408271409 345002632 /nfs/dbraw/zinc/00/26/32/345002632.db2.gz NERNCAQULCUOPP-SNVBAGLBSA-N 1 2 237.303 0.270 20 30 BCEDLO CC(=O)N1CC[C@@H](Nc2cc(C)[nH+]cc2C#N)C1 ZINC000425246160 192085662 /nfs/dbraw/zinc/08/56/62/192085662.db2.gz XULZXPCZTVBCTL-GFCCVEGCSA-N 1 2 244.298 0.716 20 30 BCEDLO N#C[C@@H](NC(=O)CCn1cc[nH+]c1)C1CC1 ZINC000331428150 345262647 /nfs/dbraw/zinc/26/26/47/345262647.db2.gz FIMAAIXEBJSYKT-SNVBAGLBSA-N 1 2 218.260 0.692 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCO[C@](C)(CC)C1 ZINC000135684520 345450435 /nfs/dbraw/zinc/45/04/35/345450435.db2.gz PEPVJYBSBXLQLK-GFCCVEGCSA-N 1 2 226.320 0.790 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCO[C@](C)(CC)C1 ZINC000135684520 345450436 /nfs/dbraw/zinc/45/04/36/345450436.db2.gz PEPVJYBSBXLQLK-GFCCVEGCSA-N 1 2 226.320 0.790 20 30 BCEDLO Cn1cc[nH+]c1[C@@H](NC(=O)CC#N)C1CC1 ZINC000082275221 345500692 /nfs/dbraw/zinc/50/06/92/345500692.db2.gz QXJWCJYRGBTCAN-JTQLQIEISA-N 1 2 218.260 0.901 20 30 BCEDLO CC[N@H+](CCC#N)CCN1CCCC1=O ZINC000081040042 345459586 /nfs/dbraw/zinc/45/95/86/345459586.db2.gz LYFRMGYMUUHCRW-UHFFFAOYSA-N 1 2 209.293 0.844 20 30 BCEDLO CC[N@@H+](CCC#N)CCN1CCCC1=O ZINC000081040042 345459588 /nfs/dbraw/zinc/45/95/88/345459588.db2.gz LYFRMGYMUUHCRW-UHFFFAOYSA-N 1 2 209.293 0.844 20 30 BCEDLO C#CC[NH+]1CCN(c2cncc(Cl)n2)CC1 ZINC000089592156 345561220 /nfs/dbraw/zinc/56/12/20/345561220.db2.gz ANPBLVHHKMWWCG-UHFFFAOYSA-N 1 2 236.706 0.885 20 30 BCEDLO C=CC[N@@H+](C[C@H](C)O)[C@H]1CCS(=O)(=O)C1 ZINC000248760548 345580752 /nfs/dbraw/zinc/58/07/52/345580752.db2.gz QLXCGJFKKAKKSG-UWVGGRQHSA-N 1 2 233.333 0.042 20 30 BCEDLO C=CC[N@H+](C[C@H](C)O)[C@H]1CCS(=O)(=O)C1 ZINC000248760548 345580754 /nfs/dbraw/zinc/58/07/54/345580754.db2.gz QLXCGJFKKAKKSG-UWVGGRQHSA-N 1 2 233.333 0.042 20 30 BCEDLO C=CCn1cc[nH+]c1CN1CCOCC1 ZINC000641726001 362642673 /nfs/dbraw/zinc/64/26/73/362642673.db2.gz MNBQDYMRAPFJPG-UHFFFAOYSA-N 1 2 207.277 0.901 20 30 BCEDLO CC[C@@H]1C[N@H+](CC#CCOC)C[C@H](C)[S@@]1=O ZINC000586779250 346100221 /nfs/dbraw/zinc/10/02/21/346100221.db2.gz HGBRFYKKFVNYOC-OZVIIMIRSA-N 1 2 243.372 0.868 20 30 BCEDLO CC[C@@H]1C[N@@H+](CC#CCOC)C[C@H](C)[S@@]1=O ZINC000586779250 346100225 /nfs/dbraw/zinc/10/02/25/346100225.db2.gz HGBRFYKKFVNYOC-OZVIIMIRSA-N 1 2 243.372 0.868 20 30 BCEDLO C[C@H](CCC#N)[N@H+]1CCc2nn[nH]c2C1 ZINC000571050386 323105524 /nfs/dbraw/zinc/10/55/24/323105524.db2.gz PIMUIGCROOWCMR-MRVPVSSYSA-N 1 2 205.265 0.855 20 30 BCEDLO C=CCNC(=O)C[NH2+]Cc1cnc(C2CC2)o1 ZINC000628232617 346185182 /nfs/dbraw/zinc/18/51/82/346185182.db2.gz GJVKOLGTSXKPPH-UHFFFAOYSA-N 1 2 235.287 0.944 20 30 BCEDLO CC[C@](C)(C#N)C(=O)NCc1c[nH+]cn1C ZINC000291147399 346288724 /nfs/dbraw/zinc/28/87/24/346288724.db2.gz GQRKQYQOWAALFP-LLVKDONJSA-N 1 2 220.276 0.976 20 30 BCEDLO C=C(Br)C[N@@H+](CCO)C[C@H](C)O ZINC000289724605 346318846 /nfs/dbraw/zinc/31/88/46/346318846.db2.gz IPQQZQQWNPFBHJ-QMMMGPOBSA-N 1 2 238.125 0.570 20 30 BCEDLO C=C(Br)C[N@H+](CCO)C[C@H](C)O ZINC000289724605 346318847 /nfs/dbraw/zinc/31/88/47/346318847.db2.gz IPQQZQQWNPFBHJ-QMMMGPOBSA-N 1 2 238.125 0.570 20 30 BCEDLO C[N@@H+]1CCO[C@@H](CNc2cncc(C#N)n2)C1 ZINC000401291757 346561077 /nfs/dbraw/zinc/56/10/77/346561077.db2.gz LUWLLBPGEIMCHM-JTQLQIEISA-N 1 2 233.275 0.091 20 30 BCEDLO C[N@H+]1CCO[C@@H](CNc2cncc(C#N)n2)C1 ZINC000401291757 346561079 /nfs/dbraw/zinc/56/10/79/346561079.db2.gz LUWLLBPGEIMCHM-JTQLQIEISA-N 1 2 233.275 0.091 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCO[C@@](C)(COC)C1 ZINC000626172167 346713874 /nfs/dbraw/zinc/71/38/74/346713874.db2.gz RYKFJNHVAUDBLO-GFCCVEGCSA-N 1 2 242.319 0.026 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCO[C@@](C)(COC)C1 ZINC000626172167 346713876 /nfs/dbraw/zinc/71/38/76/346713876.db2.gz RYKFJNHVAUDBLO-GFCCVEGCSA-N 1 2 242.319 0.026 20 30 BCEDLO Cc1[nH+]c[nH]c1CNC(=O)c1cccc(C#N)n1 ZINC000589441057 346701085 /nfs/dbraw/zinc/70/10/85/346701085.db2.gz MJHXAHSUNXCQJT-UHFFFAOYSA-N 1 2 241.254 0.915 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CC[C@H](n2cccn2)C1 ZINC000589747789 346735687 /nfs/dbraw/zinc/73/56/87/346735687.db2.gz IIVAPLCBJGILHK-WDEREUQCSA-N 1 2 235.287 0.858 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CC[C@H](n2cccn2)C1 ZINC000589747789 346735689 /nfs/dbraw/zinc/73/56/89/346735689.db2.gz IIVAPLCBJGILHK-WDEREUQCSA-N 1 2 235.287 0.858 20 30 BCEDLO C#C[C@@H](C)[NH2+][C@@H](C(N)=O)c1ccc(F)cc1 ZINC000184695914 347175021 /nfs/dbraw/zinc/17/50/21/347175021.db2.gz PYEJQUSGPTYQAV-LDYMZIIASA-N 1 2 220.247 0.963 20 30 BCEDLO N#CCNC(=O)[C@@H]1CCC[N@@H+]1Cc1ccccn1 ZINC000364258827 347349554 /nfs/dbraw/zinc/34/95/54/347349554.db2.gz JWBXDKURTDMFEQ-LBPRGKRZSA-N 1 2 244.298 0.686 20 30 BCEDLO N#CCNC(=O)[C@@H]1CCC[N@H+]1Cc1ccccn1 ZINC000364258827 347349558 /nfs/dbraw/zinc/34/95/58/347349558.db2.gz JWBXDKURTDMFEQ-LBPRGKRZSA-N 1 2 244.298 0.686 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)Cc1ccco1 ZINC000571408615 323143848 /nfs/dbraw/zinc/14/38/48/323143848.db2.gz VILYOENNAAFTFA-GFCCVEGCSA-N 1 2 235.287 0.782 20 30 BCEDLO C[C@@H]1COCC[N@@H+]1CCNc1nccc(C#N)n1 ZINC000590688496 347491202 /nfs/dbraw/zinc/49/12/02/347491202.db2.gz YGTZXSDDYYIWFF-SNVBAGLBSA-N 1 2 247.302 0.481 20 30 BCEDLO C[C@@H]1COCC[N@H+]1CCNc1nccc(C#N)n1 ZINC000590688496 347491204 /nfs/dbraw/zinc/49/12/04/347491204.db2.gz YGTZXSDDYYIWFF-SNVBAGLBSA-N 1 2 247.302 0.481 20 30 BCEDLO N#CC1(CNC(=O)NCCn2cc[nH+]c2)CC1 ZINC000577255898 365902838 /nfs/dbraw/zinc/90/28/38/365902838.db2.gz WKBMMXTWIQIUFR-UHFFFAOYSA-N 1 2 233.275 0.486 20 30 BCEDLO CC#CCNC(=O)[C@@H]1CCc2[nH+]ccn2C1 ZINC000364950452 347607346 /nfs/dbraw/zinc/60/73/46/347607346.db2.gz OUXVCDUGNFAZFB-SNVBAGLBSA-N 1 2 217.272 0.585 20 30 BCEDLO Cc1cc(N2CC[C@@H](NC(N)=O)C2)c(C#N)c[nH+]1 ZINC000591821856 347701275 /nfs/dbraw/zinc/70/12/75/347701275.db2.gz NVLLEFOSHLGUQR-SNVBAGLBSA-N 1 2 245.286 0.509 20 30 BCEDLO Cc1cc(NC[C@@H]2CCCNC2=O)c(C#N)c[nH+]1 ZINC000591825696 347702139 /nfs/dbraw/zinc/70/21/39/347702139.db2.gz MYDMRJZSFQFQTG-JTQLQIEISA-N 1 2 244.298 0.622 20 30 BCEDLO C[N@H+](Cc1ccncc1C#N)CC(C)(CO)CO ZINC000592074629 347728974 /nfs/dbraw/zinc/72/89/74/347728974.db2.gz QBEYOCKKSYLUMG-UHFFFAOYSA-N 1 2 249.314 0.376 20 30 BCEDLO C[N@@H+](Cc1ccncc1C#N)CC(C)(CO)CO ZINC000592074629 347728975 /nfs/dbraw/zinc/72/89/75/347728975.db2.gz QBEYOCKKSYLUMG-UHFFFAOYSA-N 1 2 249.314 0.376 20 30 BCEDLO CN(C)C(=O)C1([NH2+]Cc2ccncc2C#N)CC1 ZINC000592124411 347737999 /nfs/dbraw/zinc/73/79/99/347737999.db2.gz BYDSEJYVBCHOFP-UHFFFAOYSA-N 1 2 244.298 0.664 20 30 BCEDLO CCO[C@@H]1COC[C@H]1[NH2+]Cc1ccncc1C#N ZINC000592124289 347738009 /nfs/dbraw/zinc/73/80/09/347738009.db2.gz AKYHEPZFYPRDIO-CHWSQXEVSA-N 1 2 247.298 0.847 20 30 BCEDLO CC[C@@H](C)NC(=O)C[N@@H+]1CC[C@](O)(CC#N)C1 ZINC000592147423 347739514 /nfs/dbraw/zinc/73/95/14/347739514.db2.gz LOZRLFZBBFZAGO-ZYHUDNBSSA-N 1 2 239.319 0.252 20 30 BCEDLO CC[C@@H](C)NC(=O)C[N@H+]1CC[C@](O)(CC#N)C1 ZINC000592147423 347739517 /nfs/dbraw/zinc/73/95/17/347739517.db2.gz LOZRLFZBBFZAGO-ZYHUDNBSSA-N 1 2 239.319 0.252 20 30 BCEDLO Cc1cc(C[N@@H+]2CC[C@@](O)(CC#N)C2)nn1C ZINC000592149223 347740974 /nfs/dbraw/zinc/74/09/74/347740974.db2.gz KYVNOCQDGCTWPX-LBPRGKRZSA-N 1 2 234.303 0.579 20 30 BCEDLO Cc1cc(C[N@H+]2CC[C@@](O)(CC#N)C2)nn1C ZINC000592149223 347740976 /nfs/dbraw/zinc/74/09/76/347740976.db2.gz KYVNOCQDGCTWPX-LBPRGKRZSA-N 1 2 234.303 0.579 20 30 BCEDLO CCOC(=O)[C@@H](CC)[N@@H+]1CC[C@](O)(CC#N)C1 ZINC000592151094 347742724 /nfs/dbraw/zinc/74/27/24/347742724.db2.gz LVHZKSFKMDNSQG-ZYHUDNBSSA-N 1 2 240.303 0.679 20 30 BCEDLO CCOC(=O)[C@@H](CC)[N@H+]1CC[C@](O)(CC#N)C1 ZINC000592151094 347742726 /nfs/dbraw/zinc/74/27/26/347742726.db2.gz LVHZKSFKMDNSQG-ZYHUDNBSSA-N 1 2 240.303 0.679 20 30 BCEDLO N#CC[C@]1(O)CC[N@H+](Cc2ccncc2C#N)C1 ZINC000592152944 347743540 /nfs/dbraw/zinc/74/35/40/347743540.db2.gz GSAPUIUYLDMLTP-ZDUSSCGKSA-N 1 2 242.282 0.804 20 30 BCEDLO N#CC[C@]1(O)CC[N@@H+](Cc2ccncc2C#N)C1 ZINC000592152944 347743542 /nfs/dbraw/zinc/74/35/42/347743542.db2.gz GSAPUIUYLDMLTP-ZDUSSCGKSA-N 1 2 242.282 0.804 20 30 BCEDLO CC(C)n1cc(C[N@@H+]2CC[C@](O)(CC#N)C2)nn1 ZINC000592152875 347743559 /nfs/dbraw/zinc/74/35/59/347743559.db2.gz GCDUKQNSPALAPD-GFCCVEGCSA-N 1 2 249.318 0.709 20 30 BCEDLO CC(C)n1cc(C[N@H+]2CC[C@](O)(CC#N)C2)nn1 ZINC000592152875 347743562 /nfs/dbraw/zinc/74/35/62/347743562.db2.gz GCDUKQNSPALAPD-GFCCVEGCSA-N 1 2 249.318 0.709 20 30 BCEDLO N#CC[C@]1(O)CC[N@H+](Cc2cc3n(n2)CCC3)C1 ZINC000593034476 347842501 /nfs/dbraw/zinc/84/25/01/347842501.db2.gz IJCYAPNHQRJMEP-ZDUSSCGKSA-N 1 2 246.314 0.680 20 30 BCEDLO N#CC[C@]1(O)CC[N@@H+](Cc2cc3n(n2)CCC3)C1 ZINC000593034476 347842502 /nfs/dbraw/zinc/84/25/02/347842502.db2.gz IJCYAPNHQRJMEP-ZDUSSCGKSA-N 1 2 246.314 0.680 20 30 BCEDLO COC(=O)[C@@H]1C[N@@H+]([C@@H](C)CCC#N)C[C@H](C)O1 ZINC000593086649 347852787 /nfs/dbraw/zinc/85/27/87/347852787.db2.gz WQYBHOXERRPWKE-DCAQKATOSA-N 1 2 240.303 0.941 20 30 BCEDLO COC(=O)[C@@H]1C[N@H+]([C@@H](C)CCC#N)C[C@H](C)O1 ZINC000593086649 347852791 /nfs/dbraw/zinc/85/27/91/347852791.db2.gz WQYBHOXERRPWKE-DCAQKATOSA-N 1 2 240.303 0.941 20 30 BCEDLO N#CC1CN(C(=O)[C@H]2CCc3c[nH+]cn3C2)C1 ZINC000592949054 347833415 /nfs/dbraw/zinc/83/34/15/347833415.db2.gz WZPOXMQUDBKLMG-JTQLQIEISA-N 1 2 230.271 0.427 20 30 BCEDLO N#CCCC[N@@H+]1C[C@H]2[C@@H](CCS2(=O)=O)C1 ZINC000353129691 347836274 /nfs/dbraw/zinc/83/62/74/347836274.db2.gz VASFERSNNRFKGD-UWVGGRQHSA-N 1 2 228.317 0.409 20 30 BCEDLO N#CCCC[N@H+]1C[C@H]2[C@@H](CCS2(=O)=O)C1 ZINC000353129691 347836276 /nfs/dbraw/zinc/83/62/76/347836276.db2.gz VASFERSNNRFKGD-UWVGGRQHSA-N 1 2 228.317 0.409 20 30 BCEDLO CCn1nccc1C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000593154879 347866521 /nfs/dbraw/zinc/86/65/21/347866521.db2.gz OOLKENDXUIDUJJ-GFCCVEGCSA-N 1 2 249.318 0.477 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)CCn1cccc1 ZINC000593154504 347867006 /nfs/dbraw/zinc/86/70/06/347867006.db2.gz XQYXJXIBPVYIIM-ZDUSSCGKSA-N 1 2 248.330 0.838 20 30 BCEDLO N#CC1(NC(=O)Cc2cn3c([nH+]2)CCCC3)CC1 ZINC000593472300 347900822 /nfs/dbraw/zinc/90/08/22/347900822.db2.gz MMLKBDSFCOKRAQ-UHFFFAOYSA-N 1 2 244.298 0.934 20 30 BCEDLO CC[C@H](C#N)C(=O)N1CCn2c[nH+]cc2C1 ZINC000593715321 347935766 /nfs/dbraw/zinc/93/57/66/347935766.db2.gz IRDMVUIFAAAPQH-SECBINFHSA-N 1 2 218.260 0.775 20 30 BCEDLO CC[C@@H](C#N)C(=O)N[C@H]1CCn2cc[nH+]c2C1 ZINC000593618796 347916103 /nfs/dbraw/zinc/91/61/03/347916103.db2.gz VDIMFKHCGRTMCD-UWVGGRQHSA-N 1 2 232.287 0.864 20 30 BCEDLO N#Cc1cc(C[N@@H+]2CCn3nncc3C2)ccn1 ZINC000594020561 347991149 /nfs/dbraw/zinc/99/11/49/347991149.db2.gz IIVSPFULONZFSI-UHFFFAOYSA-N 1 2 240.270 0.561 20 30 BCEDLO N#Cc1cc(C[N@H+]2CCn3nncc3C2)ccn1 ZINC000594020561 347991151 /nfs/dbraw/zinc/99/11/51/347991151.db2.gz IIVSPFULONZFSI-UHFFFAOYSA-N 1 2 240.270 0.561 20 30 BCEDLO CC[C@](C)(C#N)NC(=O)[C@@H]1C[N@H+](C)CCO1 ZINC000531295235 348009832 /nfs/dbraw/zinc/00/98/32/348009832.db2.gz QSUBRGPUYRRWKL-GXSJLCMTSA-N 1 2 225.292 0.125 20 30 BCEDLO CC[C@](C)(C#N)NC(=O)[C@@H]1C[N@@H+](C)CCO1 ZINC000531295235 348009834 /nfs/dbraw/zinc/00/98/34/348009834.db2.gz QSUBRGPUYRRWKL-GXSJLCMTSA-N 1 2 225.292 0.125 20 30 BCEDLO CC1(C)C[NH+](CC(=O)N2CC[C@](F)(C#N)C2)C1 ZINC000594342825 348036690 /nfs/dbraw/zinc/03/66/90/348036690.db2.gz KXJHKACUCXANNU-LBPRGKRZSA-N 1 2 239.294 0.792 20 30 BCEDLO CC1(C#N)C[NH+](C[C@@]2(O)CCCOC2)C1 ZINC000594714323 348104955 /nfs/dbraw/zinc/10/49/55/348104955.db2.gz MJXOFGVPLGGARZ-NSHDSACASA-N 1 2 210.277 0.373 20 30 BCEDLO CCN1CC[C@@H]([N@H+](C)C[C@@H](C)C#N)C1=O ZINC000595301723 348219918 /nfs/dbraw/zinc/21/99/18/348219918.db2.gz NPCFYWGWLLMNHF-VHSXEESVSA-N 1 2 209.293 0.699 20 30 BCEDLO CCN1CC[C@@H]([N@@H+](C)C[C@@H](C)C#N)C1=O ZINC000595301723 348219919 /nfs/dbraw/zinc/21/99/19/348219919.db2.gz NPCFYWGWLLMNHF-VHSXEESVSA-N 1 2 209.293 0.699 20 30 BCEDLO CC1(C#N)C[NH+](CC2(O)CCOCC2)C1 ZINC000563822261 323179422 /nfs/dbraw/zinc/17/94/22/323179422.db2.gz ZGNZJSHRQBQQRA-UHFFFAOYSA-N 1 2 210.277 0.373 20 30 BCEDLO N#CCCOCCN1CCn2c[nH+]cc2C1 ZINC000595491617 348262170 /nfs/dbraw/zinc/26/21/70/348262170.db2.gz SOCYAKZXJFSIAU-UHFFFAOYSA-N 1 2 220.276 0.629 20 30 BCEDLO C[C@H](C#N)C[N@H+](CCc1c[nH]nn1)C1CC1 ZINC000595390398 348243638 /nfs/dbraw/zinc/24/36/38/348243638.db2.gz VXNGPJJNPWUGDC-SECBINFHSA-N 1 2 219.292 0.971 20 30 BCEDLO C[C@H](C#N)C[N@@H+](CCc1c[nH]nn1)C1CC1 ZINC000595390398 348243640 /nfs/dbraw/zinc/24/36/40/348243640.db2.gz VXNGPJJNPWUGDC-SECBINFHSA-N 1 2 219.292 0.971 20 30 BCEDLO C[C@H](C#N)C[N@H+](CCc1cn[nH]n1)C1CC1 ZINC000595390398 348243641 /nfs/dbraw/zinc/24/36/41/348243641.db2.gz VXNGPJJNPWUGDC-SECBINFHSA-N 1 2 219.292 0.971 20 30 BCEDLO C[C@H](C#N)C[N@@H+](CCc1cn[nH]n1)C1CC1 ZINC000595390398 348243644 /nfs/dbraw/zinc/24/36/44/348243644.db2.gz VXNGPJJNPWUGDC-SECBINFHSA-N 1 2 219.292 0.971 20 30 BCEDLO C[C@@H]1C[N@H+](CCc2ccc(C#N)cc2)CC(=O)N1 ZINC000595515784 348259903 /nfs/dbraw/zinc/25/99/03/348259903.db2.gz AQXQZZLHAWQDDL-LLVKDONJSA-N 1 2 243.310 0.921 20 30 BCEDLO C[C@@H]1C[N@@H+](CCc2ccc(C#N)cc2)CC(=O)N1 ZINC000595515784 348259907 /nfs/dbraw/zinc/25/99/07/348259907.db2.gz AQXQZZLHAWQDDL-LLVKDONJSA-N 1 2 243.310 0.921 20 30 BCEDLO C[N@H+](Cc1n[nH]c(=O)o1)[C@H]1CC[C@@H](C#N)C1 ZINC000595547832 348268694 /nfs/dbraw/zinc/26/86/94/348268694.db2.gz STGMAFIERJRTBN-SFYZADRCSA-N 1 2 222.248 0.899 20 30 BCEDLO C[N@@H+](Cc1n[nH]c(=O)o1)[C@H]1CC[C@@H](C#N)C1 ZINC000595547832 348268695 /nfs/dbraw/zinc/26/86/95/348268695.db2.gz STGMAFIERJRTBN-SFYZADRCSA-N 1 2 222.248 0.899 20 30 BCEDLO COC(=O)[C@@](C)(CO)[NH2+]CCCSCC#N ZINC000595528678 348272558 /nfs/dbraw/zinc/27/25/58/348272558.db2.gz WWYITBYWHAEVFS-SNVBAGLBSA-N 1 2 246.332 0.147 20 30 BCEDLO C=CCCS(=O)(=O)N[C@@H](C)Cn1cc[nH+]c1 ZINC000268833378 166291736 /nfs/dbraw/zinc/29/17/36/166291736.db2.gz FYOMJAXMEIUEEC-JTQLQIEISA-N 1 2 243.332 0.767 20 30 BCEDLO C[C@@H](c1nnnn1C)[N@@H+]1CCC[C@H](CC#N)C1 ZINC000595623971 348291963 /nfs/dbraw/zinc/29/19/63/348291963.db2.gz ZUBDBALTRUPEBZ-VHSXEESVSA-N 1 2 234.307 0.897 20 30 BCEDLO C[C@@H](c1nnnn1C)[N@H+]1CCC[C@H](CC#N)C1 ZINC000595623971 348291964 /nfs/dbraw/zinc/29/19/64/348291964.db2.gz ZUBDBALTRUPEBZ-VHSXEESVSA-N 1 2 234.307 0.897 20 30 BCEDLO CN(C)C(=O)C[N@H+](C)[C@H]1CCC[C@@H]1C#N ZINC000037270701 348296542 /nfs/dbraw/zinc/29/65/42/348296542.db2.gz BWEUTVNDYFTQKC-ZJUUUORDSA-N 1 2 209.293 0.699 20 30 BCEDLO CN(C)C(=O)C[N@@H+](C)[C@H]1CCC[C@@H]1C#N ZINC000037270701 348296546 /nfs/dbraw/zinc/29/65/46/348296546.db2.gz BWEUTVNDYFTQKC-ZJUUUORDSA-N 1 2 209.293 0.699 20 30 BCEDLO C=CC[N@H+](CC(=O)OC)[C@H](C)COC ZINC000595640031 348303370 /nfs/dbraw/zinc/30/33/70/348303370.db2.gz ZLEFWEDYMVUVSU-SECBINFHSA-N 1 2 201.266 0.682 20 30 BCEDLO C=CC[N@@H+](CC(=O)OC)[C@H](C)COC ZINC000595640031 348303371 /nfs/dbraw/zinc/30/33/71/348303371.db2.gz ZLEFWEDYMVUVSU-SECBINFHSA-N 1 2 201.266 0.682 20 30 BCEDLO C=CCCN1C[C@@H](C)[N@@H+](CCO)C[C@H]1C ZINC000419328231 192121881 /nfs/dbraw/zinc/12/18/81/192121881.db2.gz OGQKTCFKSYCNAR-VXGBXAGGSA-N 1 2 212.337 0.949 20 30 BCEDLO CNC(=O)CCC[N@H+]([C@H](C)C#N)C1CC1 ZINC000595710271 348321945 /nfs/dbraw/zinc/32/19/45/348321945.db2.gz OVDXZINPHPLUAA-SECBINFHSA-N 1 2 209.293 0.889 20 30 BCEDLO CNC(=O)CCC[N@@H+]([C@H](C)C#N)C1CC1 ZINC000595710271 348321949 /nfs/dbraw/zinc/32/19/49/348321949.db2.gz OVDXZINPHPLUAA-SECBINFHSA-N 1 2 209.293 0.889 20 30 BCEDLO C[N@H+](C[C@H](C#N)CCC#N)C[C@@H]1COCCO1 ZINC000595735782 348317984 /nfs/dbraw/zinc/31/79/84/348317984.db2.gz CPOKHZHODZNYND-NWDGAFQWSA-N 1 2 237.303 0.777 20 30 BCEDLO C[N@@H+](C[C@H](C#N)CCC#N)C[C@@H]1COCCO1 ZINC000595735782 348317987 /nfs/dbraw/zinc/31/79/87/348317987.db2.gz CPOKHZHODZNYND-NWDGAFQWSA-N 1 2 237.303 0.777 20 30 BCEDLO C[N@@H+](Cc1ccncc1C#N)C[C@@H]1COCCO1 ZINC000595738595 348319206 /nfs/dbraw/zinc/31/92/06/348319206.db2.gz WRBZJOCTOFFZOJ-CYBMUJFWSA-N 1 2 247.298 0.800 20 30 BCEDLO C[N@H+](Cc1ccncc1C#N)C[C@@H]1COCCO1 ZINC000595738595 348319209 /nfs/dbraw/zinc/31/92/09/348319209.db2.gz WRBZJOCTOFFZOJ-CYBMUJFWSA-N 1 2 247.298 0.800 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@@H+]1CC[C@@](C)(C#N)C1 ZINC000595832334 348366614 /nfs/dbraw/zinc/36/66/14/348366614.db2.gz AVSCQVPPWZLNKZ-PWSUYJOCSA-N 1 2 221.304 0.913 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@H+]1CC[C@@](C)(C#N)C1 ZINC000595832334 348366619 /nfs/dbraw/zinc/36/66/19/348366619.db2.gz AVSCQVPPWZLNKZ-PWSUYJOCSA-N 1 2 221.304 0.913 20 30 BCEDLO C[C@H](C(=O)N(C)CCC#N)[N@@H+]1CC[C@@](C)(C#N)C1 ZINC000595834125 348367279 /nfs/dbraw/zinc/36/72/79/348367279.db2.gz JTHQLKCFIQVCAV-YPMHNXCESA-N 1 2 248.330 0.983 20 30 BCEDLO C[C@H](C(=O)N(C)CCC#N)[N@H+]1CC[C@@](C)(C#N)C1 ZINC000595834125 348367282 /nfs/dbraw/zinc/36/72/82/348367282.db2.gz JTHQLKCFIQVCAV-YPMHNXCESA-N 1 2 248.330 0.983 20 30 BCEDLO C[C@@H](C(=O)N(C)CCC#N)[N@@H+]1CC[C@@](C)(C#N)C1 ZINC000595834120 348367461 /nfs/dbraw/zinc/36/74/61/348367461.db2.gz JTHQLKCFIQVCAV-AAEUAGOBSA-N 1 2 248.330 0.983 20 30 BCEDLO C[C@@H](C(=O)N(C)CCC#N)[N@H+]1CC[C@@](C)(C#N)C1 ZINC000595834120 348367464 /nfs/dbraw/zinc/36/74/64/348367464.db2.gz JTHQLKCFIQVCAV-AAEUAGOBSA-N 1 2 248.330 0.983 20 30 BCEDLO C[C@]1(C#N)CC[N@H+](CCc2c[nH]nn2)C1 ZINC000595841914 348377175 /nfs/dbraw/zinc/37/71/75/348377175.db2.gz PKURIYHOFGSXHH-SNVBAGLBSA-N 1 2 205.265 0.583 20 30 BCEDLO C[C@]1(C#N)CC[N@@H+](CCc2c[nH]nn2)C1 ZINC000595841914 348377177 /nfs/dbraw/zinc/37/71/77/348377177.db2.gz PKURIYHOFGSXHH-SNVBAGLBSA-N 1 2 205.265 0.583 20 30 BCEDLO C[C@]1(C#N)CC[N@H+](CCc2cn[nH]n2)C1 ZINC000595841914 348377180 /nfs/dbraw/zinc/37/71/80/348377180.db2.gz PKURIYHOFGSXHH-SNVBAGLBSA-N 1 2 205.265 0.583 20 30 BCEDLO C[C@]1(C#N)CC[N@@H+](CCc2cn[nH]n2)C1 ZINC000595841914 348377182 /nfs/dbraw/zinc/37/71/82/348377182.db2.gz PKURIYHOFGSXHH-SNVBAGLBSA-N 1 2 205.265 0.583 20 30 BCEDLO C[C@]1(C#N)CC[N@@H+]([C@@H]2CCCNC2=O)C1 ZINC000595844116 348381198 /nfs/dbraw/zinc/38/11/98/348381198.db2.gz RDJNERATKXERBO-MWLCHTKSSA-N 1 2 207.277 0.501 20 30 BCEDLO C[C@]1(C#N)CC[N@H+]([C@@H]2CCCNC2=O)C1 ZINC000595844116 348381199 /nfs/dbraw/zinc/38/11/99/348381199.db2.gz RDJNERATKXERBO-MWLCHTKSSA-N 1 2 207.277 0.501 20 30 BCEDLO N#CCCOCC[N@@H+]1CCc2nccnc2C1 ZINC000595851411 348356732 /nfs/dbraw/zinc/35/67/32/348356732.db2.gz RZKWJCRBEWEXKA-UHFFFAOYSA-N 1 2 232.287 0.765 20 30 BCEDLO N#CCCOCC[N@H+]1CCc2nccnc2C1 ZINC000595851411 348356735 /nfs/dbraw/zinc/35/67/35/348356735.db2.gz RZKWJCRBEWEXKA-UHFFFAOYSA-N 1 2 232.287 0.765 20 30 BCEDLO C[C@]1(C#N)CC[N@@H+]([C@H]2CC(=O)N(C3CC3)C2=O)C1 ZINC000596010462 348413177 /nfs/dbraw/zinc/41/31/77/348413177.db2.gz AQJNAAABFJMQDE-GXFFZTMASA-N 1 2 247.298 0.512 20 30 BCEDLO C[C@]1(C#N)CC[N@H+]([C@H]2CC(=O)N(C3CC3)C2=O)C1 ZINC000596010462 348413179 /nfs/dbraw/zinc/41/31/79/348413179.db2.gz AQJNAAABFJMQDE-GXFFZTMASA-N 1 2 247.298 0.512 20 30 BCEDLO CCS(=O)(=O)C1(C[NH2+]CCC#N)CC1 ZINC000596065551 348436148 /nfs/dbraw/zinc/43/61/48/348436148.db2.gz RPQKXDXAHAHTED-UHFFFAOYSA-N 1 2 216.306 0.457 20 30 BCEDLO C[C@H]1C[N@H+](CCNc2c(C#N)cnn2C)CCO1 ZINC000596102479 348439286 /nfs/dbraw/zinc/43/92/86/348439286.db2.gz UGRGVEIQPWWGFJ-JTQLQIEISA-N 1 2 249.318 0.424 20 30 BCEDLO C[C@H]1C[N@@H+](CCNc2c(C#N)cnn2C)CCO1 ZINC000596102479 348439288 /nfs/dbraw/zinc/43/92/88/348439288.db2.gz UGRGVEIQPWWGFJ-JTQLQIEISA-N 1 2 249.318 0.424 20 30 BCEDLO Cc1cc(NC/C=C/CO)c(C#N)c[nH+]1 ZINC000596423222 348527917 /nfs/dbraw/zinc/52/79/17/348527917.db2.gz KFHLXFANXNGQGQ-NSCUHMNNSA-N 1 2 203.245 0.644 20 30 BCEDLO C[C@@H](Nc1ncncc1C#N)c1[nH+]ccn1C ZINC000596543366 348584483 /nfs/dbraw/zinc/58/44/83/348584483.db2.gz SFJJXIOJLDXGQB-MRVPVSSYSA-N 1 2 228.259 0.677 20 30 BCEDLO CN(Cc1c[nH+]c[nH]1)C(=O)NCC1(C#N)CC1 ZINC000596588225 348588014 /nfs/dbraw/zinc/58/80/14/348588014.db2.gz WRNJDCTZLAMGAD-UHFFFAOYSA-N 1 2 233.275 0.855 20 30 BCEDLO CN(Cc1c[nH]c[nH+]1)C(=O)NCC1(C#N)CC1 ZINC000596588225 348588018 /nfs/dbraw/zinc/58/80/18/348588018.db2.gz WRNJDCTZLAMGAD-UHFFFAOYSA-N 1 2 233.275 0.855 20 30 BCEDLO C[C@@H](CC#N)C(=O)N(C)Cc1[nH+]ccn1C ZINC000596668104 348602151 /nfs/dbraw/zinc/60/21/51/348602151.db2.gz VMHYDTZLAPWBBS-VIFPVBQESA-N 1 2 220.276 0.928 20 30 BCEDLO C[C@H](CC#N)C(=O)N[C@@H](C)Cn1cc[nH+]c1 ZINC000596812585 348625043 /nfs/dbraw/zinc/62/50/43/348625043.db2.gz HHMSSLPSVHPBOS-ZJUUUORDSA-N 1 2 220.276 0.938 20 30 BCEDLO N#CCN(CC#N)C(=O)[C@@H]1CCc2c[nH+]cn2C1 ZINC000597030836 348644897 /nfs/dbraw/zinc/64/48/97/348644897.db2.gz NEDXQPPUPYTFOP-SNVBAGLBSA-N 1 2 243.270 0.321 20 30 BCEDLO 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C#CCC[NH+]1CCN(C(=O)c2cncnc2)CC1 ZINC000273703807 192394800 /nfs/dbraw/zinc/39/48/00/192394800.db2.gz JRYYNNBQOCVWHH-UHFFFAOYSA-N 1 2 244.298 0.258 20 30 BCEDLO C[C@@H]1C[N@H+](CCCC#N)CC[S@@]1=O ZINC000307608083 349324073 /nfs/dbraw/zinc/32/40/73/349324073.db2.gz CLXXEHKKHKZBGT-RNCFNFMXSA-N 1 2 200.307 0.743 20 30 BCEDLO C[C@@H]1C[N@@H+](CCCC#N)CC[S@@]1=O ZINC000307608083 349324074 /nfs/dbraw/zinc/32/40/74/349324074.db2.gz CLXXEHKKHKZBGT-RNCFNFMXSA-N 1 2 200.307 0.743 20 30 BCEDLO COCC[N@H+](CCC#N)C[C@@H](O)C(C)C ZINC000300845731 349362031 /nfs/dbraw/zinc/36/20/31/349362031.db2.gz GBMBKDZBWIGAGR-LLVKDONJSA-N 1 2 214.309 0.865 20 30 BCEDLO COCC[N@@H+](CCC#N)C[C@@H](O)C(C)C ZINC000300845731 349362033 /nfs/dbraw/zinc/36/20/33/349362033.db2.gz GBMBKDZBWIGAGR-LLVKDONJSA-N 1 2 214.309 0.865 20 30 BCEDLO CC#CCC[N@@H+]1CCN(C2CC2)C(=O)C1 ZINC000155936585 191082408 /nfs/dbraw/zinc/08/24/08/191082408.db2.gz MULSUAZVVQNXOD-UHFFFAOYSA-N 1 2 206.289 0.706 20 30 BCEDLO CC#CCC[N@H+]1CCN(C2CC2)C(=O)C1 ZINC000155936585 191082409 /nfs/dbraw/zinc/08/24/09/191082409.db2.gz MULSUAZVVQNXOD-UHFFFAOYSA-N 1 2 206.289 0.706 20 30 BCEDLO C=CC[N@@H+](CC[C@@H](C)O)[C@@H]1CCS(=O)(=O)C1 ZINC000336659765 350422978 /nfs/dbraw/zinc/42/29/78/350422978.db2.gz AOABBOUWKHSXBL-GHMZBOCLSA-N 1 2 247.360 0.432 20 30 BCEDLO C=CC[N@H+](CC[C@@H](C)O)[C@@H]1CCS(=O)(=O)C1 ZINC000336659765 350422979 /nfs/dbraw/zinc/42/29/79/350422979.db2.gz AOABBOUWKHSXBL-GHMZBOCLSA-N 1 2 247.360 0.432 20 30 BCEDLO C[C@H](C#N)C[N@H+](CCN1C(=O)CCC1=O)C1CC1 ZINC000336704222 350455855 /nfs/dbraw/zinc/45/58/55/350455855.db2.gz IWXNEECCHXWDJU-SNVBAGLBSA-N 1 2 249.314 0.759 20 30 BCEDLO C[C@H](C#N)C[N@@H+](CCN1C(=O)CCC1=O)C1CC1 ZINC000336704222 350455856 /nfs/dbraw/zinc/45/58/56/350455856.db2.gz IWXNEECCHXWDJU-SNVBAGLBSA-N 1 2 249.314 0.759 20 30 BCEDLO C[C@@H](CC#N)[N@H+](C)CCN1CCOCC1 ZINC000063095438 350571341 /nfs/dbraw/zinc/57/13/41/350571341.db2.gz DRRIVJMLIJPKIR-NSHDSACASA-N 1 2 211.309 0.553 20 30 BCEDLO C[C@@H](CC#N)[N@@H+](C)CCN1CCOCC1 ZINC000063095438 350571342 /nfs/dbraw/zinc/57/13/42/350571342.db2.gz DRRIVJMLIJPKIR-NSHDSACASA-N 1 2 211.309 0.553 20 30 BCEDLO C[C@@H](CC#N)N(C)CC[NH+]1CCOCC1 ZINC000063095438 350571344 /nfs/dbraw/zinc/57/13/44/350571344.db2.gz DRRIVJMLIJPKIR-NSHDSACASA-N 1 2 211.309 0.553 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CCC[C@H](C(=O)NC)C1 ZINC000304219820 350710637 /nfs/dbraw/zinc/71/06/37/350710637.db2.gz LNHSDCCNIMJORX-VHSXEESVSA-N 1 2 240.303 0.172 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CCC[C@H](C(=O)NC)C1 ZINC000304219820 350710638 /nfs/dbraw/zinc/71/06/38/350710638.db2.gz LNHSDCCNIMJORX-VHSXEESVSA-N 1 2 240.303 0.172 20 30 BCEDLO C[C@H](C#N)C[NH2+]Cc1cnc(N(C)C)nc1 ZINC000309503781 323419598 /nfs/dbraw/zinc/41/95/98/323419598.db2.gz BLRQEPODQAILSE-SECBINFHSA-N 1 2 219.292 0.792 20 30 BCEDLO CC1(C)C[S@@](=O)CC[N@@H+]1CCOCCC#N ZINC000339108612 350734149 /nfs/dbraw/zinc/73/41/49/350734149.db2.gz QSHRCKQNMBFYQJ-INIZCTEOSA-N 1 2 244.360 0.760 20 30 BCEDLO CC1(C)C[S@@](=O)CC[N@H+]1CCOCCC#N ZINC000339108612 350734150 /nfs/dbraw/zinc/73/41/50/350734150.db2.gz QSHRCKQNMBFYQJ-INIZCTEOSA-N 1 2 244.360 0.760 20 30 BCEDLO COCC(=O)N1CC[NH+](CCCC#N)CC1 ZINC000051914941 350870509 /nfs/dbraw/zinc/87/05/09/350870509.db2.gz LMPYYIRQOFKPDY-UHFFFAOYSA-N 1 2 225.292 0.081 20 30 BCEDLO C=CC[N@H+]1CCC[C@H]1c1nc(N)n(C)n1 ZINC000283641881 351003757 /nfs/dbraw/zinc/00/37/57/351003757.db2.gz AQUCDWBADQNSOB-QMMMGPOBSA-N 1 2 207.281 0.720 20 30 BCEDLO C=CC[N@@H+]1CCC[C@H]1c1nc(N)n(C)n1 ZINC000283641881 351003764 /nfs/dbraw/zinc/00/37/64/351003764.db2.gz AQUCDWBADQNSOB-QMMMGPOBSA-N 1 2 207.281 0.720 20 30 BCEDLO COCCN(CCC#N)CCn1cc[nH+]c1 ZINC000159867403 351014815 /nfs/dbraw/zinc/01/48/15/351014815.db2.gz OFGHKKGJMUTPOQ-UHFFFAOYSA-N 1 2 222.292 0.745 20 30 BCEDLO N#CC1CC[NH+](CC(=O)N2CCOCC2)CC1 ZINC000057879794 191132129 /nfs/dbraw/zinc/13/21/29/191132129.db2.gz FGBOLWYFTAEODN-UHFFFAOYSA-N 1 2 237.303 0.081 20 30 BCEDLO NC(COc1ccccc1)=[NH+]OCCCO ZINC000271799671 351438356 /nfs/dbraw/zinc/43/83/56/351438356.db2.gz AARWVRWLVMMVMD-UHFFFAOYSA-N 1 2 224.260 0.737 20 30 BCEDLO Cc1nc(N2CCN(C(=O)CC#N)CC2)cc[nH+]1 ZINC000274753405 351580604 /nfs/dbraw/zinc/58/06/04/351580604.db2.gz IBMWDFGFWQMFGZ-UHFFFAOYSA-N 1 2 245.286 0.347 20 30 BCEDLO N#CCC(=O)N1CC[NH+](Cc2ccccn2)CC1 ZINC000273998516 351556770 /nfs/dbraw/zinc/55/67/70/351556770.db2.gz JKRIHLUCLLCHJW-UHFFFAOYSA-N 1 2 244.298 0.639 20 30 BCEDLO N#CCN1CCN(C(=O)C=Cc2c[nH]c[nH+]2)CC1 ZINC000276572948 351634831 /nfs/dbraw/zinc/63/48/31/351634831.db2.gz KPCWWVIRVVYFGD-OWOJBTEDSA-N 1 2 245.286 0.091 20 30 BCEDLO C#CCN(CC#N)CC[N@@H+]1CCO[C@H](C)C1 ZINC000281994946 351920363 /nfs/dbraw/zinc/92/03/63/351920363.db2.gz ILPNSJOIVCVEHO-GFCCVEGCSA-N 1 2 221.304 0.166 20 30 BCEDLO C#CCN(CC#N)CC[N@H+]1CCO[C@H](C)C1 ZINC000281994946 351920364 /nfs/dbraw/zinc/92/03/64/351920364.db2.gz ILPNSJOIVCVEHO-GFCCVEGCSA-N 1 2 221.304 0.166 20 30 BCEDLO C=C(C)CNC(=O)C(C)(C)[NH+]1CCOCC1 ZINC000283917540 351986654 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166368849 /nfs/dbraw/zinc/36/88/49/166368849.db2.gz GUFVUXBOJHBCHD-MNOVXSKESA-N 1 2 226.320 0.788 20 30 BCEDLO CNC(=O)N[C@@H]1CC[N@H+](Cc2cnc(C)cn2)C1 ZINC000330953233 353203943 /nfs/dbraw/zinc/20/39/43/353203943.db2.gz RLHBCCYWAYIRMC-SNVBAGLBSA-N 1 2 249.318 0.493 20 30 BCEDLO CNC(=O)N[C@@H]1CC[N@@H+](Cc2cnc(C)cn2)C1 ZINC000330953233 353203947 /nfs/dbraw/zinc/20/39/47/353203947.db2.gz RLHBCCYWAYIRMC-SNVBAGLBSA-N 1 2 249.318 0.493 20 30 BCEDLO C[C@H](O)CCN(C)C(=O)NCc1[nH+]ccn1C ZINC000331148053 353222482 /nfs/dbraw/zinc/22/24/82/353222482.db2.gz MWKYNWVHQDDMIR-VIFPVBQESA-N 1 2 240.307 0.537 20 30 BCEDLO C#CC[NH+](CC#C)CC(=O)N1CCC[C@@H](C)C1 ZINC000174524174 188251537 /nfs/dbraw/zinc/25/15/37/188251537.db2.gz UFOZHYMBIKGIBP-CYBMUJFWSA-N 1 2 232.327 0.813 20 30 BCEDLO C#CC[N@H+]1CCC[C@@H](c2n[nH]c(C)n2)C1 ZINC000268530460 188261984 /nfs/dbraw/zinc/26/19/84/188261984.db2.gz YUHIJAYVAQUAOC-SNVBAGLBSA-N 1 2 204.277 0.926 20 30 BCEDLO C#CC[N@@H+]1CCC[C@@H](c2n[nH]c(C)n2)C1 ZINC000268530460 188261986 /nfs/dbraw/zinc/26/19/86/188261986.db2.gz YUHIJAYVAQUAOC-SNVBAGLBSA-N 1 2 204.277 0.926 20 30 BCEDLO CC#CCC[N@@H+]1CCO[C@H](CC(=O)OC)C1 ZINC000155961161 188330259 /nfs/dbraw/zinc/33/02/59/188330259.db2.gz FLNYRVRIMMPBFX-LLVKDONJSA-N 1 2 225.288 0.664 20 30 BCEDLO CC#CCC[N@H+]1CCO[C@H](CC(=O)OC)C1 ZINC000155961161 188330261 /nfs/dbraw/zinc/33/02/61/188330261.db2.gz FLNYRVRIMMPBFX-LLVKDONJSA-N 1 2 225.288 0.664 20 30 BCEDLO CC(=O)N1CC[NH+](Cc2cc(C#N)n(C)c2)CC1 ZINC000191160550 188350722 /nfs/dbraw/zinc/35/07/22/188350722.db2.gz AMYOZTFRDCLNMJ-UHFFFAOYSA-N 1 2 246.314 0.561 20 30 BCEDLO C=CCN1CC[C@@H]([N@@H+](C)Cc2cnn(C)c2)C1=O ZINC000281298971 353441205 /nfs/dbraw/zinc/44/12/05/353441205.db2.gz POBUQWKQPADHOT-GFCCVEGCSA-N 1 2 248.330 0.639 20 30 BCEDLO C=CCN1CC[C@@H]([N@H+](C)Cc2cnn(C)c2)C1=O ZINC000281298971 353441208 /nfs/dbraw/zinc/44/12/08/353441208.db2.gz POBUQWKQPADHOT-GFCCVEGCSA-N 1 2 248.330 0.639 20 30 BCEDLO C#C[C@H](NC(=O)NCCn1cc[nH+]c1)C(C)C ZINC000281124579 353430449 /nfs/dbraw/zinc/43/04/49/353430449.db2.gz BMCTZYBECNDCJV-NSHDSACASA-N 1 2 234.303 0.840 20 30 BCEDLO C=CCN1CC[C@@H]([N@@H+](C)Cc2ccnn2C)C1=O ZINC000281213582 353437823 /nfs/dbraw/zinc/43/78/23/353437823.db2.gz JWMDEINWGIQDDN-GFCCVEGCSA-N 1 2 248.330 0.639 20 30 BCEDLO C=CCN1CC[C@@H]([N@H+](C)Cc2ccnn2C)C1=O ZINC000281213582 353437827 /nfs/dbraw/zinc/43/78/27/353437827.db2.gz JWMDEINWGIQDDN-GFCCVEGCSA-N 1 2 248.330 0.639 20 30 BCEDLO C#CCN(CC)C(=O)C=Cc1c[nH]c[nH+]1 ZINC000282577755 353476395 /nfs/dbraw/zinc/47/63/95/353476395.db2.gz AZTWBKNRTVTBRV-AATRIKPKSA-N 1 2 203.245 0.905 20 30 BCEDLO C#CC[N@@H+](CC(=O)OC)C1CCOCC1 ZINC000076118219 353518546 /nfs/dbraw/zinc/51/85/46/353518546.db2.gz USMKSZHALOQXAF-UHFFFAOYSA-N 1 2 211.261 0.274 20 30 BCEDLO C#CC[N@H+](CC(=O)OC)C1CCOCC1 ZINC000076118219 353518549 /nfs/dbraw/zinc/51/85/49/353518549.db2.gz USMKSZHALOQXAF-UHFFFAOYSA-N 1 2 211.261 0.274 20 30 BCEDLO C=CCC[C@H](O)C[N@H+]1C[C@H](F)C[C@H]1C(N)=O ZINC000285377498 353535469 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C[C@@]1(CO)C[C@@H](O)C[N@H+]1Cc1ccncc1C#N ZINC000602899714 369861192 /nfs/dbraw/zinc/86/11/92/369861192.db2.gz RFQGSRDSUFPBBA-OLZOCXBDSA-N 1 2 247.298 0.271 20 30 BCEDLO N#Cc1cnccc1C[N@H+]1C[C@H]2C[C@@]2(O)C1 ZINC000603092704 369883491 /nfs/dbraw/zinc/88/34/91/369883491.db2.gz YWNJXNSYKCEFHG-VXGBXAGGSA-N 1 2 215.256 0.520 20 30 BCEDLO N#Cc1cnccc1C[N@@H+]1C[C@H]2C[C@@]2(O)C1 ZINC000603092704 369883494 /nfs/dbraw/zinc/88/34/94/369883494.db2.gz YWNJXNSYKCEFHG-VXGBXAGGSA-N 1 2 215.256 0.520 20 30 BCEDLO C=CC[NH+](CC=C)CCS(=O)(=O)NC ZINC000621246904 370181824 /nfs/dbraw/zinc/18/18/24/370181824.db2.gz YXBKOQZCAOYRHB-UHFFFAOYSA-N 1 2 218.322 0.210 20 30 BCEDLO CN1CC[N@H+](C)[C@H](CNc2cc(C#N)ncn2)C1 ZINC000310660315 370360956 /nfs/dbraw/zinc/36/09/56/370360956.db2.gz FQRNSWGBHGPGNU-LLVKDONJSA-N 1 2 246.318 0.006 20 30 BCEDLO CN1CC[N@@H+](C)[C@H](CNc2cc(C#N)ncn2)C1 ZINC000310660315 370360961 /nfs/dbraw/zinc/36/09/61/370360961.db2.gz FQRNSWGBHGPGNU-LLVKDONJSA-N 1 2 246.318 0.006 20 30 BCEDLO Cn1c[nH+]c(CCNc2ccnc(C#N)n2)c1 ZINC000313474339 370589765 /nfs/dbraw/zinc/58/97/65/370589765.db2.gz XBISXPSLSABJTO-UHFFFAOYSA-N 1 2 228.259 0.736 20 30 BCEDLO C=C[C@@H]1OCC[C@H]1C(=O)N1CCc2[nH]c[nH+]c2C1 ZINC000627373417 371591380 /nfs/dbraw/zinc/59/13/80/371591380.db2.gz QXODEOLZSRWWFL-SKDRFNHKSA-N 1 2 247.298 0.886 20 30 BCEDLO C=C[C@@H]1OCC[C@H]1C(=O)N1CCc2[nH+]c[nH]c2C1 ZINC000627373417 371591385 /nfs/dbraw/zinc/59/13/85/371591385.db2.gz QXODEOLZSRWWFL-SKDRFNHKSA-N 1 2 247.298 0.886 20 30 BCEDLO C=CCCC(=O)NC[C@H](C)[NH+]1CCN(C)CC1 ZINC000171132995 372348586 /nfs/dbraw/zinc/34/85/86/372348586.db2.gz VCNDNAGLNOJKBA-LBPRGKRZSA-N 1 2 239.363 0.705 20 30 BCEDLO Cc1cc(NC[C@@H](O)[C@H]2CCOC2)c(C#N)c[nH+]1 ZINC000425226757 206020962 /nfs/dbraw/zinc/02/09/62/206020962.db2.gz IGQAURQMQRDLGW-GXFFZTMASA-N 1 2 247.298 0.493 20 30 BCEDLO CNC(=O)C[C@@H](C)Nc1cc(C)[nH+]cc1C#N ZINC000399376707 269696069 /nfs/dbraw/zinc/69/60/69/269696069.db2.gz BNICKPLDQVAPCT-SECBINFHSA-N 1 2 232.287 0.620 20 30 BCEDLO C[C@@H](CC(=O)N1CCOC[C@H]1C#N)n1cc[nH+]c1 ZINC000566304641 384035906 /nfs/dbraw/zinc/03/59/06/384035906.db2.gz PVMUYSUYWLJMNF-WDEREUQCSA-N 1 2 248.286 0.585 20 30 BCEDLO C#CC[NH+](CC#C)CC(=O)N(CC)C[C@@H](C)C#N ZINC000072906355 384238410 /nfs/dbraw/zinc/23/84/10/384238410.db2.gz JTEVFKZLWPUSCE-ZDUSSCGKSA-N 1 2 245.326 0.563 20 30 BCEDLO C[N@H+](Cc1ccccc1C#N)[C@H]1CCNC1=O ZINC000336573820 384239533 /nfs/dbraw/zinc/23/95/33/384239533.db2.gz MRSGQDRWVRIIAW-LBPRGKRZSA-N 1 2 229.283 0.879 20 30 BCEDLO C[N@@H+](Cc1ccccc1C#N)[C@H]1CCNC1=O ZINC000336573820 384239541 /nfs/dbraw/zinc/23/95/41/384239541.db2.gz MRSGQDRWVRIIAW-LBPRGKRZSA-N 1 2 229.283 0.879 20 30 BCEDLO C#CCC[NH+]1CCN(C(=O)CCC(C)=O)CC1 ZINC000282276108 533053017 /nfs/dbraw/zinc/05/30/17/533053017.db2.gz RMGYHGDBZDQWDN-UHFFFAOYSA-N 1 2 236.315 0.523 20 30 BCEDLO C=C(C)COCCNc1nc(C)[nH+]c(N)n1 ZINC000304512567 384344136 /nfs/dbraw/zinc/34/41/36/384344136.db2.gz RIBPTOCFNCPHMJ-UHFFFAOYSA-N 1 2 223.280 0.767 20 30 BCEDLO C=C(C)COCCNc1nc(N)nc(C)[nH+]1 ZINC000304512567 384344143 /nfs/dbraw/zinc/34/41/43/384344143.db2.gz RIBPTOCFNCPHMJ-UHFFFAOYSA-N 1 2 223.280 0.767 20 30 BCEDLO C#CCC[N@H+]1C[C@@H](O)C[C@@H]1c1nc(CC)no1 ZINC000369307792 533055963 /nfs/dbraw/zinc/05/59/63/533055963.db2.gz YEPIECVXDIFMCP-VHSXEESVSA-N 1 2 235.287 0.763 20 30 BCEDLO C#CCC[N@@H+]1C[C@@H](O)C[C@@H]1c1nc(CC)no1 ZINC000369307792 533055968 /nfs/dbraw/zinc/05/59/68/533055968.db2.gz YEPIECVXDIFMCP-VHSXEESVSA-N 1 2 235.287 0.763 20 30 BCEDLO C[C@H](Cn1cc[nH+]c1)NC(=O)C(C)(C)C#N ZINC000044365294 384327128 /nfs/dbraw/zinc/32/71/28/384327128.db2.gz PJIXTYVZKLKXQV-SECBINFHSA-N 1 2 220.276 0.938 20 30 BCEDLO CC(C)COC[C@@H](O)C[N@H+](C)CCC#N ZINC000175583276 384458310 /nfs/dbraw/zinc/45/83/10/384458310.db2.gz BLZNIKXIOCFIQS-NSHDSACASA-N 1 2 214.309 0.865 20 30 BCEDLO CC(C)COC[C@@H](O)C[N@@H+](C)CCC#N ZINC000175583276 384458315 /nfs/dbraw/zinc/45/83/15/384458315.db2.gz BLZNIKXIOCFIQS-NSHDSACASA-N 1 2 214.309 0.865 20 30 BCEDLO C=CC[C@@H](CO)Nc1nc(C)[nH+]c(N)n1 ZINC000315697068 384539366 /nfs/dbraw/zinc/53/93/66/384539366.db2.gz FLLOVMNUEGHBAJ-ZETCQYMHSA-N 1 2 209.253 0.111 20 30 BCEDLO C=CC[C@@H](CO)Nc1nc(N)nc(C)[nH+]1 ZINC000315697068 384539375 /nfs/dbraw/zinc/53/93/75/384539375.db2.gz FLLOVMNUEGHBAJ-ZETCQYMHSA-N 1 2 209.253 0.111 20 30 BCEDLO N#C[C@H]1CN(Cc2cc[nH+]c(N)c2)CCO1 ZINC000086656516 384673205 /nfs/dbraw/zinc/67/32/05/384673205.db2.gz UVAFZYFZUNFCOZ-JTQLQIEISA-N 1 2 218.260 0.388 20 30 BCEDLO C#CCNC(=O)[C@H](C)N1CCn2cc(C)[nH+]c2C1 ZINC000363711116 384723048 /nfs/dbraw/zinc/72/30/48/384723048.db2.gz ISFOSFUNUMYWKH-NSHDSACASA-N 1 2 246.314 0.145 20 30 BCEDLO C[C@H](CNc1cnc(C#N)cn1)[NH+]1CCOCC1 ZINC000106464285 384689376 /nfs/dbraw/zinc/68/93/76/384689376.db2.gz MQVXOIKDNTXMLY-SNVBAGLBSA-N 1 2 247.302 0.481 20 30 BCEDLO CC#CCN(C)C(=O)[C@@H]1CCc2[nH+]ccn2C1 ZINC000647541697 384696943 /nfs/dbraw/zinc/69/69/43/384696943.db2.gz YVDOIGLPRKVSLG-LLVKDONJSA-N 1 2 231.299 0.927 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1C[C@@H](O)CCOC(C)C ZINC000491805735 384773300 /nfs/dbraw/zinc/77/33/00/384773300.db2.gz PDUCUWQYSCOVQU-OLZOCXBDSA-N 1 2 241.331 0.496 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1C[C@@H](O)CCOC(C)C ZINC000491805735 384773310 /nfs/dbraw/zinc/77/33/10/384773310.db2.gz PDUCUWQYSCOVQU-OLZOCXBDSA-N 1 2 241.331 0.496 20 30 BCEDLO C#CCN(CC)C(=O)N[C@@H]1CCn2cc[nH+]c2C1 ZINC000491040969 384753177 /nfs/dbraw/zinc/75/31/77/384753177.db2.gz WSWFURRWSYOJRE-LLVKDONJSA-N 1 2 246.314 0.863 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)CN1C[C@](C)(COC)CC1=O ZINC000491415553 384756040 /nfs/dbraw/zinc/75/60/40/384756040.db2.gz HNEFKOZZMPPNSA-DGCLKSJQSA-N 1 2 238.331 0.782 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)CN1C[C@](C)(COC)CC1=O ZINC000491415553 384756046 /nfs/dbraw/zinc/75/60/46/384756046.db2.gz HNEFKOZZMPPNSA-DGCLKSJQSA-N 1 2 238.331 0.782 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)CN1C[C@@](C)(COC)CC1=O ZINC000491415546 384757470 /nfs/dbraw/zinc/75/74/70/384757470.db2.gz HNEFKOZZMPPNSA-AAEUAGOBSA-N 1 2 238.331 0.782 20 30 BCEDLO C#C[C@H](C)[N@H+](C)CN1C[C@@](C)(COC)CC1=O ZINC000491415546 384757475 /nfs/dbraw/zinc/75/74/75/384757475.db2.gz HNEFKOZZMPPNSA-AAEUAGOBSA-N 1 2 238.331 0.782 20 30 BCEDLO CNC(=O)NC(=O)C[N@H+](CCC#N)CC1CC1 ZINC000174694085 384826283 /nfs/dbraw/zinc/82/62/83/384826283.db2.gz SWFCECJHGQNZRA-UHFFFAOYSA-N 1 2 238.291 0.068 20 30 BCEDLO CNC(=O)NC(=O)C[N@@H+](CCC#N)CC1CC1 ZINC000174694085 384826291 /nfs/dbraw/zinc/82/62/91/384826291.db2.gz SWFCECJHGQNZRA-UHFFFAOYSA-N 1 2 238.291 0.068 20 30 BCEDLO CC[N@H+](CC(N)=O)Cc1cc(C#N)cs1 ZINC000188069701 384809357 /nfs/dbraw/zinc/80/93/57/384809357.db2.gz KWDUNRHXWQRCFJ-UHFFFAOYSA-N 1 2 223.301 0.927 20 30 BCEDLO CC[N@@H+](CC(N)=O)Cc1cc(C#N)cs1 ZINC000188069701 384809362 /nfs/dbraw/zinc/80/93/62/384809362.db2.gz KWDUNRHXWQRCFJ-UHFFFAOYSA-N 1 2 223.301 0.927 20 30 BCEDLO COC[C@H](CO)[NH2+]Cc1nc(C#N)cs1 ZINC000309093130 385013454 /nfs/dbraw/zinc/01/34/54/385013454.db2.gz CVZREWYBSKXCLZ-QMMMGPOBSA-N 1 2 227.289 0.112 20 30 BCEDLO COC(=O)C[N@H+](C)C[C@H](O)c1ccc(C#N)cc1 ZINC000178296544 384964253 /nfs/dbraw/zinc/96/42/53/384964253.db2.gz MZJRCTFRYNFQII-LBPRGKRZSA-N 1 2 248.282 0.696 20 30 BCEDLO COC(=O)C[N@@H+](C)C[C@H](O)c1ccc(C#N)cc1 ZINC000178296544 384964258 /nfs/dbraw/zinc/96/42/58/384964258.db2.gz MZJRCTFRYNFQII-LBPRGKRZSA-N 1 2 248.282 0.696 20 30 BCEDLO C#CCN(CC)C(=O)[C@@H]1CCn2cc[nH+]c2C1 ZINC000491209581 385138646 /nfs/dbraw/zinc/13/86/46/385138646.db2.gz JALVEJMNDLIYRU-LLVKDONJSA-N 1 2 231.299 0.927 20 30 BCEDLO C=CCN(C)C(=O)NCc1c[nH+]cn1C ZINC000291990174 385090387 /nfs/dbraw/zinc/09/03/87/385090387.db2.gz NDSMFTBASGZUHJ-UHFFFAOYSA-N 1 2 208.265 0.748 20 30 BCEDLO CC#CC[N@H+](C)[C@@H](C)[C@H](C)S(C)(=O)=O ZINC000246599682 385194652 /nfs/dbraw/zinc/19/46/52/385194652.db2.gz GEKYRYIFVKKXRN-UWVGGRQHSA-N 1 2 217.334 0.763 20 30 BCEDLO CC#CC[N@@H+](C)[C@@H](C)[C@H](C)S(C)(=O)=O ZINC000246599682 385194661 /nfs/dbraw/zinc/19/46/61/385194661.db2.gz GEKYRYIFVKKXRN-UWVGGRQHSA-N 1 2 217.334 0.763 20 30 BCEDLO C[C@@H]([NH2+]Cc1nnnn1C)c1ccc(C#N)cc1 ZINC000338368816 385238673 /nfs/dbraw/zinc/23/86/73/385238673.db2.gz NEQPYBHCLRSSDL-SECBINFHSA-N 1 2 242.286 0.933 20 30 BCEDLO C#C[C@H](C)[N@H+](C)Cn1cc2[nH]cccc-2c1=O ZINC000491254465 385250878 /nfs/dbraw/zinc/25/08/78/385250878.db2.gz SSUQUJPWLJFCIF-JTQLQIEISA-N 1 2 229.283 0.948 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)Cn1cc2[nH]cccc-2c1=O ZINC000491254465 385250882 /nfs/dbraw/zinc/25/08/82/385250882.db2.gz SSUQUJPWLJFCIF-JTQLQIEISA-N 1 2 229.283 0.948 20 30 BCEDLO C#C[C@@H]1COCCN1CCn1cc[nH+]c1 ZINC000491298634 385324593 /nfs/dbraw/zinc/32/45/93/385324593.db2.gz WLLNIKKRPFBLSP-LLVKDONJSA-N 1 2 205.261 0.217 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)Nc1ccc2c(c1)OCO2 ZINC000491316805 385340930 /nfs/dbraw/zinc/34/09/30/385340930.db2.gz XWRKJIXRDANELW-UHFFFAOYSA-N 1 2 246.266 0.919 20 30 BCEDLO C#CC[N@H+](C)CC(=O)Nc1ccc2c(c1)OCO2 ZINC000491316805 385340936 /nfs/dbraw/zinc/34/09/36/385340936.db2.gz XWRKJIXRDANELW-UHFFFAOYSA-N 1 2 246.266 0.919 20 30 BCEDLO C=CCS(=O)(=O)CC[NH2+]Cc1[nH]ncc1C ZINC000289426824 385443731 /nfs/dbraw/zinc/44/37/31/385443731.db2.gz DFJVURZMITVFMI-UHFFFAOYSA-N 1 2 243.332 0.409 20 30 BCEDLO C=CCS(=O)(=O)CC[NH2+]Cc1n[nH]cc1C ZINC000289426824 385443736 /nfs/dbraw/zinc/44/37/36/385443736.db2.gz DFJVURZMITVFMI-UHFFFAOYSA-N 1 2 243.332 0.409 20 30 BCEDLO C#CC[NH+](CC#C)[C@@H]1CCN(C(C)C)C1=O ZINC000299434366 533118731 /nfs/dbraw/zinc/11/87/31/533118731.db2.gz XWOHILCRWODQNT-GFCCVEGCSA-N 1 2 218.300 0.564 20 30 BCEDLO C#C[C@@H]1COCCN1C(=O)[C@H](C)Cc1c[nH+]c[nH]1 ZINC000491691140 385484296 /nfs/dbraw/zinc/48/42/96/385484296.db2.gz NXXRXSAMQSPSMS-ZYHUDNBSSA-N 1 2 247.298 0.449 20 30 BCEDLO C#C[C@@H]1COCCN1C(=O)[C@H](C)Cc1c[nH]c[nH+]1 ZINC000491691140 385484299 /nfs/dbraw/zinc/48/42/99/385484299.db2.gz NXXRXSAMQSPSMS-ZYHUDNBSSA-N 1 2 247.298 0.449 20 30 BCEDLO CCCCNC(=O)C[N@@H+]1CC[C@](O)(CC#N)C1 ZINC000592146547 385567963 /nfs/dbraw/zinc/56/79/63/385567963.db2.gz CSQZHLNXJOVXDV-GFCCVEGCSA-N 1 2 239.319 0.253 20 30 BCEDLO CCCCNC(=O)C[N@H+]1CC[C@](O)(CC#N)C1 ZINC000592146547 385567965 /nfs/dbraw/zinc/56/79/65/385567965.db2.gz CSQZHLNXJOVXDV-GFCCVEGCSA-N 1 2 239.319 0.253 20 30 BCEDLO CC(=O)N1C[C@@H]2CCC[C@@H]([NH2+]CC#N)[C@@H]2C1 ZINC000309411039 385573836 /nfs/dbraw/zinc/57/38/36/385573836.db2.gz XYOIFYYJIZMXCA-QJPTWQEYSA-N 1 2 221.304 0.747 20 30 BCEDLO CC(C)(C)[C@H]1C[N@H+](CC(=O)NCC#N)CCO1 ZINC000408453071 385660084 /nfs/dbraw/zinc/66/00/84/385660084.db2.gz SMSNUNQJKKAGBT-SNVBAGLBSA-N 1 2 239.319 0.373 20 30 BCEDLO CC(C)(C)[C@H]1C[N@@H+](CC(=O)NCC#N)CCO1 ZINC000408453071 385660091 /nfs/dbraw/zinc/66/00/91/385660091.db2.gz SMSNUNQJKKAGBT-SNVBAGLBSA-N 1 2 239.319 0.373 20 30 BCEDLO C[C@@H]([NH2+]Cc1nnn(C)n1)c1cccc(C#N)c1 ZINC000398034441 385735420 /nfs/dbraw/zinc/73/54/20/385735420.db2.gz LYTULORRDHWGML-SECBINFHSA-N 1 2 242.286 0.933 20 30 BCEDLO C#CCN(C(=O)Cc1c[nH+]cn1C)C1CC1 ZINC000491740976 385758412 /nfs/dbraw/zinc/75/84/12/385758412.db2.gz YXMQSKINJAJBBZ-UHFFFAOYSA-N 1 2 217.272 0.587 20 30 BCEDLO CCCNC(=O)C[NH2+]Cc1nc(C#N)cs1 ZINC000309638316 385760543 /nfs/dbraw/zinc/76/05/43/385760543.db2.gz KBBSREYNWSIHGN-UHFFFAOYSA-N 1 2 238.316 0.631 20 30 BCEDLO COC(=O)[C@@H]1C[N@@H+]([C@@H]2CC[C@H](C#N)C2)CCO1 ZINC000408384169 385802854 /nfs/dbraw/zinc/80/28/54/385802854.db2.gz YVFWCUVJSUVWEM-AXFHLTTASA-N 1 2 238.287 0.552 20 30 BCEDLO COC(=O)[C@@H]1C[N@H+]([C@@H]2CC[C@H](C#N)C2)CCO1 ZINC000408384169 385802858 /nfs/dbraw/zinc/80/28/58/385802858.db2.gz YVFWCUVJSUVWEM-AXFHLTTASA-N 1 2 238.287 0.552 20 30 BCEDLO C[C@@H](C[NH+]1CCOCC1)Nc1nccc(C#N)n1 ZINC000231898581 385854421 /nfs/dbraw/zinc/85/44/21/385854421.db2.gz MJZIXCDYYYKCEA-JTQLQIEISA-N 1 2 247.302 0.481 20 30 BCEDLO N#Cc1cccc(C[N@H+]2CC[C@@H](NC(N)=O)C2)n1 ZINC000602494882 385795041 /nfs/dbraw/zinc/79/50/41/385795041.db2.gz QFGBHBRTSJONKV-LLVKDONJSA-N 1 2 245.286 0.196 20 30 BCEDLO N#Cc1cccc(C[N@@H+]2CC[C@@H](NC(N)=O)C2)n1 ZINC000602494882 385795048 /nfs/dbraw/zinc/79/50/48/385795048.db2.gz QFGBHBRTSJONKV-LLVKDONJSA-N 1 2 245.286 0.196 20 30 BCEDLO C=CCn1cc(CNC(=O)c2c[nH+]c(C)[nH]2)nn1 ZINC000424908368 386211729 /nfs/dbraw/zinc/21/17/29/386211729.db2.gz OHBCNFWYGCEALV-UHFFFAOYSA-N 1 2 246.274 0.426 20 30 BCEDLO C[C@@H](C#N)S(=O)(=O)N1CC[N@H+](C)[C@H](C)[C@H]1C ZINC000416448479 386321824 /nfs/dbraw/zinc/32/18/24/386321824.db2.gz GQMHWTHAGMRXRM-IVZWLZJFSA-N 1 2 245.348 0.253 20 30 BCEDLO C[C@@H](C#N)S(=O)(=O)N1CC[N@@H+](C)[C@H](C)[C@H]1C ZINC000416448479 386321828 /nfs/dbraw/zinc/32/18/28/386321828.db2.gz GQMHWTHAGMRXRM-IVZWLZJFSA-N 1 2 245.348 0.253 20 30 BCEDLO Cc1cc(NC[C@@H](O)C2CC2)c(C#N)c[nH+]1 ZINC000399190566 386411688 /nfs/dbraw/zinc/41/16/88/386411688.db2.gz PSBLZJQVMGGNJB-GFCCVEGCSA-N 1 2 217.272 0.866 20 30 BCEDLO CC#CC[C@H](CO)Nc1nc[nH+]c(N)c1Cl ZINC000645405489 386467505 /nfs/dbraw/zinc/46/75/05/386467505.db2.gz AZZKWNSSHADVOV-SSDOTTSWSA-N 1 2 240.694 0.898 20 30 BCEDLO CC#CC[C@H](CO)Nc1[nH+]cnc(N)c1Cl ZINC000645405489 386467508 /nfs/dbraw/zinc/46/75/08/386467508.db2.gz AZZKWNSSHADVOV-SSDOTTSWSA-N 1 2 240.694 0.898 20 30 BCEDLO C#CC[N@@H+](C)[C@@H](C(N)=O)c1ccc(F)cc1 ZINC000192226245 386488012 /nfs/dbraw/zinc/48/80/12/386488012.db2.gz ZEDLGSYSXGWVPH-LLVKDONJSA-N 1 2 220.247 0.917 20 30 BCEDLO C#CC[N@H+](C)[C@@H](C(N)=O)c1ccc(F)cc1 ZINC000192226245 386488017 /nfs/dbraw/zinc/48/80/17/386488017.db2.gz ZEDLGSYSXGWVPH-LLVKDONJSA-N 1 2 220.247 0.917 20 30 BCEDLO C#CC[N@@H+](C)[C@@H]1CCCN(c2cnn(C)c2)C1=O ZINC000192235785 386488282 /nfs/dbraw/zinc/48/82/82/386488282.db2.gz PMVFCOIHSVZIPQ-GFCCVEGCSA-N 1 2 246.314 0.481 20 30 BCEDLO C#CC[N@H+](C)[C@@H]1CCCN(c2cnn(C)c2)C1=O ZINC000192235785 386488287 /nfs/dbraw/zinc/48/82/87/386488287.db2.gz PMVFCOIHSVZIPQ-GFCCVEGCSA-N 1 2 246.314 0.481 20 30 BCEDLO C[C@H](C(=O)N[C@](C)(C#N)C[NH+](C)C)C1CC1 ZINC000519756628 386547015 /nfs/dbraw/zinc/54/70/15/386547015.db2.gz DMHBEARVAKSBRT-JOYOIKCWSA-N 1 2 223.320 0.993 20 30 BCEDLO C=CCC[C@@H](O)CN1CC[N@H+](CCO)[C@H](C)C1 ZINC000187650661 386566880 /nfs/dbraw/zinc/56/68/80/386566880.db2.gz DYOKWLHEOUBAIP-CHWSQXEVSA-N 1 2 242.363 0.312 20 30 BCEDLO C=CCC[C@@H](O)CN1CC[N@@H+](CCO)[C@H](C)C1 ZINC000187650661 386566886 /nfs/dbraw/zinc/56/68/86/386566886.db2.gz DYOKWLHEOUBAIP-CHWSQXEVSA-N 1 2 242.363 0.312 20 30 BCEDLO Cc1cc(NCCCCO)c(C#N)c[nH+]1 ZINC000399285979 386624544 /nfs/dbraw/zinc/62/45/44/386624544.db2.gz ZBFLUATYIAHAGS-UHFFFAOYSA-N 1 2 205.261 0.868 20 30 BCEDLO C#CC[NH+]1CCN([C@H](CC)C(=O)OC)CC1 ZINC000179271364 386630302 /nfs/dbraw/zinc/63/03/02/386630302.db2.gz XQJSTZMYWVSMMU-LLVKDONJSA-N 1 2 224.304 0.189 20 30 BCEDLO C=C(CC)CNC(=O)NCC[NH+]1CCOCC1 ZINC000454244835 386716052 /nfs/dbraw/zinc/71/60/52/386716052.db2.gz QQROCDDFIHFDMD-UHFFFAOYSA-N 1 2 241.335 0.584 20 30 BCEDLO Cc1[nH]c(C(=O)NCCCS(C)(=O)=O)c[nH+]1 ZINC000330470075 386724870 /nfs/dbraw/zinc/72/48/70/386724870.db2.gz ZUIWKDYJRGKIRI-UHFFFAOYSA-N 1 2 245.304 0.457 20 30 BCEDLO O=C(NCCn1cc[nH+]c1)NC1CCOCC1 ZINC000330470964 386725478 /nfs/dbraw/zinc/72/54/78/386725478.db2.gz BJZLVLYZCAXZDA-UHFFFAOYSA-N 1 2 238.291 0.566 20 30 BCEDLO [O-]C(NCCn1cc[nH+]c1)=[NH+]C1CCOCC1 ZINC000330470964 386725484 /nfs/dbraw/zinc/72/54/84/386725484.db2.gz BJZLVLYZCAXZDA-UHFFFAOYSA-N 1 2 238.291 0.566 20 30 BCEDLO [O-]C(NC1CCOCC1)=[NH+]CCn1cc[nH+]c1 ZINC000330470964 386725487 /nfs/dbraw/zinc/72/54/87/386725487.db2.gz BJZLVLYZCAXZDA-UHFFFAOYSA-N 1 2 238.291 0.566 20 30 BCEDLO COCCCN(C)C(=O)NCc1[nH+]ccn1C ZINC000330584082 386799050 /nfs/dbraw/zinc/79/90/50/386799050.db2.gz TXFHVBQOJGVIMU-UHFFFAOYSA-N 1 2 240.307 0.802 20 30 BCEDLO COCCNC(=O)N(C)Cc1[nH+]ccn1C ZINC000330594056 386805910 /nfs/dbraw/zinc/80/59/10/386805910.db2.gz AVGMUMIVQVBWDQ-UHFFFAOYSA-N 1 2 226.280 0.412 20 30 BCEDLO C[C@@H](C#N)CN(C)C(=O)CCc1[nH]cc[nH+]1 ZINC000330685005 386830391 /nfs/dbraw/zinc/83/03/91/386830391.db2.gz KVROLLYDCBUGPO-VIFPVBQESA-N 1 2 220.276 0.960 20 30 BCEDLO CN(C)[C@@H](C(=O)N(C)CCC#N)c1c[nH+]cn1C ZINC000330684139 386830969 /nfs/dbraw/zinc/83/09/69/386830969.db2.gz JQXCULWIGYJVOZ-LLVKDONJSA-N 1 2 249.318 0.395 20 30 BCEDLO CCN(CC#N)C(=O)[C@H]1CCn2c[nH+]cc2C1 ZINC000330748475 386878169 /nfs/dbraw/zinc/87/81/69/386878169.db2.gz TZPOBYDIEXTNQC-JTQLQIEISA-N 1 2 232.287 0.818 20 30 BCEDLO Cc1ncccc1C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000518986568 386972725 /nfs/dbraw/zinc/97/27/25/386972725.db2.gz RSYLCGOARDYROI-ZDUSSCGKSA-N 1 2 246.314 0.964 20 30 BCEDLO COCC#CC[N@H+]1CCOC[C@@H]1CCOC ZINC000643406667 386981404 /nfs/dbraw/zinc/98/14/04/386981404.db2.gz JMRGDHDQKKAFID-LBPRGKRZSA-N 1 2 227.304 0.374 20 30 BCEDLO COCC#CC[N@@H+]1CCOC[C@@H]1CCOC ZINC000643406667 386981407 /nfs/dbraw/zinc/98/14/07/386981407.db2.gz JMRGDHDQKKAFID-LBPRGKRZSA-N 1 2 227.304 0.374 20 30 BCEDLO C#CC[C@@H](C)NC(=O)[C@H]1COCC[N@H+]1CC ZINC000367742180 533206973 /nfs/dbraw/zinc/20/69/73/533206973.db2.gz ZCVDNCQIFMINKI-GHMZBOCLSA-N 1 2 224.304 0.235 20 30 BCEDLO C#CC[C@@H](C)NC(=O)[C@H]1COCC[N@@H+]1CC ZINC000367742180 533206977 /nfs/dbraw/zinc/20/69/77/533206977.db2.gz ZCVDNCQIFMINKI-GHMZBOCLSA-N 1 2 224.304 0.235 20 30 BCEDLO Cc1cc(NC[C@@H]2COCCO2)c(C#N)c[nH+]1 ZINC000399597963 387031544 /nfs/dbraw/zinc/03/15/44/387031544.db2.gz RYBJWSBJZJGUSN-LLVKDONJSA-N 1 2 233.271 0.511 20 30 BCEDLO N#CCNC(=O)C[NH+]1Cc2ccccc2C1 ZINC000066539548 387086921 /nfs/dbraw/zinc/08/69/21/387086921.db2.gz DDLHYUTYXZNILD-UHFFFAOYSA-N 1 2 215.256 0.642 20 30 BCEDLO C=CCOCC(=O)NCc1[nH]c[nH+]c1C ZINC000359477629 387107896 /nfs/dbraw/zinc/10/78/96/387107896.db2.gz DEMSKDMZWLPULT-UHFFFAOYSA-N 1 2 209.249 0.537 20 30 BCEDLO C[C@H](C#N)S(=O)(=O)N1C[C@@H](C)[N@@H+](C)[C@@H](C)C1 ZINC000228792553 387114521 /nfs/dbraw/zinc/11/45/21/387114521.db2.gz APTRXYQOGBZBIN-KXUCPTDWSA-N 1 2 245.348 0.253 20 30 BCEDLO C[C@H](C#N)S(=O)(=O)N1C[C@@H](C)[N@H+](C)[C@@H](C)C1 ZINC000228792553 387114525 /nfs/dbraw/zinc/11/45/25/387114525.db2.gz APTRXYQOGBZBIN-KXUCPTDWSA-N 1 2 245.348 0.253 20 30 BCEDLO N#CCNC(=O)[C@H]1COCC[N@@H+]1CC1CCC1 ZINC000187386621 387191832 /nfs/dbraw/zinc/19/18/32/387191832.db2.gz UDEZSPMHPDGGPA-LLVKDONJSA-N 1 2 237.303 0.127 20 30 BCEDLO N#CCNC(=O)[C@H]1COCC[N@H+]1CC1CCC1 ZINC000187386621 387191837 /nfs/dbraw/zinc/19/18/37/387191837.db2.gz UDEZSPMHPDGGPA-LLVKDONJSA-N 1 2 237.303 0.127 20 30 BCEDLO CN(Cc1c[nH+]c[nH]1)S(=O)(=O)CCCC#N ZINC000571894264 387194864 /nfs/dbraw/zinc/19/48/64/387194864.db2.gz GDZXEWFJCRXOGT-UHFFFAOYSA-N 1 2 242.304 0.475 20 30 BCEDLO CN(Cc1c[nH]c[nH+]1)S(=O)(=O)CCCC#N ZINC000571894264 387194869 /nfs/dbraw/zinc/19/48/69/387194869.db2.gz GDZXEWFJCRXOGT-UHFFFAOYSA-N 1 2 242.304 0.475 20 30 BCEDLO CC(C)[C@H](C#N)NC(=O)CCn1cc[nH+]c1 ZINC000264748488 387392917 /nfs/dbraw/zinc/39/29/17/387392917.db2.gz KWEUNTJQQFLBCK-JTQLQIEISA-N 1 2 220.276 0.938 20 30 BCEDLO C#CC[N@@H+](CC)Cc1cc(=O)c(O)co1 ZINC000266965710 387405541 /nfs/dbraw/zinc/40/55/41/387405541.db2.gz YIECAZCRDBBPHS-UHFFFAOYSA-N 1 2 207.229 0.801 20 30 BCEDLO C#CC[N@H+](CC)Cc1cc(=O)c(O)co1 ZINC000266965710 387405547 /nfs/dbraw/zinc/40/55/47/387405547.db2.gz YIECAZCRDBBPHS-UHFFFAOYSA-N 1 2 207.229 0.801 20 30 BCEDLO C#CC[N@@H+](CC(=O)N1CCCC1)C1CC1 ZINC000274246568 387468702 /nfs/dbraw/zinc/46/87/02/387468702.db2.gz YTYGVHDXXBLLMS-UHFFFAOYSA-N 1 2 206.289 0.706 20 30 BCEDLO C#CC[N@H+](CC(=O)N1CCCC1)C1CC1 ZINC000274246568 387468706 /nfs/dbraw/zinc/46/87/06/387468706.db2.gz YTYGVHDXXBLLMS-UHFFFAOYSA-N 1 2 206.289 0.706 20 30 BCEDLO N#CCC1(O)C[NH+](CC2(O)CCCC2)C1 ZINC000424145956 387774859 /nfs/dbraw/zinc/77/48/59/387774859.db2.gz ZZASTPKYFCYXHN-UHFFFAOYSA-N 1 2 210.277 0.252 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+](C)Cc1cnccn1 ZINC000174643777 387903244 /nfs/dbraw/zinc/90/32/44/387903244.db2.gz MFNXGBRWOMBHHC-JTQLQIEISA-N 1 2 232.287 0.046 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+](C)Cc1cnccn1 ZINC000174643777 387903246 /nfs/dbraw/zinc/90/32/46/387903246.db2.gz MFNXGBRWOMBHHC-JTQLQIEISA-N 1 2 232.287 0.046 20 30 BCEDLO C=C(CC)C[N@@H+]1CCC[C@@H](O)[C@@H]1C(=O)OC ZINC000444733897 387917252 /nfs/dbraw/zinc/91/72/52/387917252.db2.gz NEXVVHAXDSKVAY-GHMZBOCLSA-N 1 2 227.304 0.951 20 30 BCEDLO C=C(CC)C[N@H+]1CCC[C@@H](O)[C@@H]1C(=O)OC ZINC000444733897 387917255 /nfs/dbraw/zinc/91/72/55/387917255.db2.gz NEXVVHAXDSKVAY-GHMZBOCLSA-N 1 2 227.304 0.951 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@H+](C)C[C@H](C)C#N ZINC000251122596 135064099 /nfs/dbraw/zinc/06/40/99/135064099.db2.gz RKMSUCFZWSAAMP-NXEZZACHSA-N 1 2 209.293 0.769 20 30 BCEDLO C[C@@H](C#N)SCC[NH+]1CCOCC1 ZINC000160043449 388043259 /nfs/dbraw/zinc/04/32/59/388043259.db2.gz RCXVZPGYKLYYKV-VIFPVBQESA-N 1 2 200.307 0.964 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@H+]1CCO[C@H](C(C)C)C1 ZINC000490923663 388260625 /nfs/dbraw/zinc/26/06/25/388260625.db2.gz LMWMYZAHRGLJGW-NEPJUHHUSA-N 1 2 238.331 0.481 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@@H+]1CCO[C@H](C(C)C)C1 ZINC000490923663 388260626 /nfs/dbraw/zinc/26/06/26/388260626.db2.gz LMWMYZAHRGLJGW-NEPJUHHUSA-N 1 2 238.331 0.481 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+]1CCO[C@@H](C(C)C)C1 ZINC000490923665 388260756 /nfs/dbraw/zinc/26/07/56/388260756.db2.gz LMWMYZAHRGLJGW-NWDGAFQWSA-N 1 2 238.331 0.481 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+]1CCO[C@@H](C(C)C)C1 ZINC000490923665 388260757 /nfs/dbraw/zinc/26/07/57/388260757.db2.gz LMWMYZAHRGLJGW-NWDGAFQWSA-N 1 2 238.331 0.481 20 30 BCEDLO C#CCNC(=O)[C@H]1CCn2c[nH+]cc2C1 ZINC000490851384 388256797 /nfs/dbraw/zinc/25/67/97/388256797.db2.gz HAUPRLIGYBFPKH-VIFPVBQESA-N 1 2 203.245 0.195 20 30 BCEDLO C=C[C@@H]1OCCC[C@H]1[NH2+]CC(=O)OCC ZINC000449548872 388230109 /nfs/dbraw/zinc/23/01/09/388230109.db2.gz RMCLVXOXTXVLFV-ZJUUUORDSA-N 1 2 213.277 0.873 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)[C@@H](C)[NH+]1CCN(C)CC1 ZINC000491289135 388282899 /nfs/dbraw/zinc/28/28/99/388282899.db2.gz WYFRQUYEJAJWAX-NWDGAFQWSA-N 1 2 237.347 0.102 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)[C@H](C)[NH+]1CCN(C)CC1 ZINC000491289134 388282983 /nfs/dbraw/zinc/28/29/83/388282983.db2.gz WYFRQUYEJAJWAX-NEPJUHHUSA-N 1 2 237.347 0.102 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)[C@@H](C)[NH+]1CCN(C)CC1 ZINC000491289137 388283154 /nfs/dbraw/zinc/28/31/54/388283154.db2.gz WYFRQUYEJAJWAX-VXGBXAGGSA-N 1 2 237.347 0.102 20 30 BCEDLO C#CC[NH+](CC#C)[C@H](C)C(=O)NC(C)(C)C ZINC000491337619 388285892 /nfs/dbraw/zinc/28/58/92/388285892.db2.gz BMLWUQYTAHJAOD-LLVKDONJSA-N 1 2 220.316 0.858 20 30 BCEDLO C#C[C@H](C)N(C)c1nc2c(cnn2C)c(N)[nH+]1 ZINC000491327448 388285993 /nfs/dbraw/zinc/28/59/93/388285993.db2.gz VLVFPUKQVWVRKE-ZETCQYMHSA-N 1 2 230.275 0.403 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)CN1C(=O)CC2(CCC2)C1=O ZINC000491337738 388286255 /nfs/dbraw/zinc/28/62/55/388286255.db2.gz CIGBJUDJCUMJNW-SNVBAGLBSA-N 1 2 234.299 0.827 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)CN1C(=O)CC2(CCC2)C1=O ZINC000491337738 388286257 /nfs/dbraw/zinc/28/62/57/388286257.db2.gz CIGBJUDJCUMJNW-SNVBAGLBSA-N 1 2 234.299 0.827 20 30 BCEDLO C#CC[NH+](CC#C)[C@H](C)C(=O)NC1(C#N)CCC1 ZINC000491338789 388286363 /nfs/dbraw/zinc/28/63/63/388286363.db2.gz LHECRYVIHOHEIH-GFCCVEGCSA-N 1 2 243.310 0.506 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1Cc1ccn(C)c1 ZINC000491371100 388289480 /nfs/dbraw/zinc/28/94/80/388289480.db2.gz CMPMPFOCSXKQMZ-GFCCVEGCSA-N 1 2 204.273 0.859 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1Cc1ccn(C)c1 ZINC000491371100 388289481 /nfs/dbraw/zinc/28/94/81/388289481.db2.gz CMPMPFOCSXKQMZ-GFCCVEGCSA-N 1 2 204.273 0.859 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)CCn1cc[nH+]c1 ZINC000491429964 388294380 /nfs/dbraw/zinc/29/43/80/388294380.db2.gz WQFQDKNXZYWQOT-SNVBAGLBSA-N 1 2 205.261 0.753 20 30 BCEDLO C#CCNC(=O)CC[NH2+][C@H](C)c1nc(C)no1 ZINC000491461344 388296077 /nfs/dbraw/zinc/29/60/77/388296077.db2.gz CZRIEABWBBGQOJ-MRVPVSSYSA-N 1 2 236.275 0.168 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CCn1nc(C)cc1C ZINC000491554757 388303640 /nfs/dbraw/zinc/30/36/40/388303640.db2.gz LWJFEEBASYNZOI-CYBMUJFWSA-N 1 2 233.315 0.834 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CCn1nc(C)cc1C ZINC000491554757 388303641 /nfs/dbraw/zinc/30/36/41/388303641.db2.gz LWJFEEBASYNZOI-CYBMUJFWSA-N 1 2 233.315 0.834 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CCOC[C@H]1CCCO1 ZINC000491621031 388305403 /nfs/dbraw/zinc/30/54/03/388305403.db2.gz HVTPQBCFFLNRQA-CHWSQXEVSA-N 1 2 239.315 0.516 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CCOC[C@H]1CCCO1 ZINC000491621031 388305404 /nfs/dbraw/zinc/30/54/04/388305404.db2.gz HVTPQBCFFLNRQA-CHWSQXEVSA-N 1 2 239.315 0.516 20 30 BCEDLO C#CCN(CC#N)C(=O)[C@@H](C)Cc1c[nH+]c[nH]1 ZINC000491631503 388306607 /nfs/dbraw/zinc/30/66/07/388306607.db2.gz OIHISPOKUJGMMB-JTQLQIEISA-N 1 2 230.271 0.574 20 30 BCEDLO C#CCN(CC#N)C(=O)[C@@H](C)Cc1c[nH]c[nH+]1 ZINC000491631503 388306608 /nfs/dbraw/zinc/30/66/08/388306608.db2.gz OIHISPOKUJGMMB-JTQLQIEISA-N 1 2 230.271 0.574 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CCC1(O)CCC1 ZINC000491635345 388306886 /nfs/dbraw/zinc/30/68/86/388306886.db2.gz WHCRZSLKWHCJMW-LLVKDONJSA-N 1 2 209.289 0.626 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CCC1(O)CCC1 ZINC000491635345 388306887 /nfs/dbraw/zinc/30/68/87/388306887.db2.gz WHCRZSLKWHCJMW-LLVKDONJSA-N 1 2 209.289 0.626 20 30 BCEDLO C#CC[NH+](CC#C)C[C@H](O)c1ccc(F)cn1 ZINC000491635058 388306950 /nfs/dbraw/zinc/30/69/50/388306950.db2.gz KFVXHLAYDYKGBT-ZDUSSCGKSA-N 1 2 232.258 0.823 20 30 BCEDLO C#C[C@@H](C)N(C)c1cc[nH+]c(N2CCOCC2)n1 ZINC000491724982 388315169 /nfs/dbraw/zinc/31/51/69/388315169.db2.gz GZZSEUFQXYTSBJ-LLVKDONJSA-N 1 2 246.314 0.771 20 30 BCEDLO C#CC[NH+]1CCN(CN2C[C@H](C)[C@H](C)C2=O)CC1 ZINC000491816477 388323616 /nfs/dbraw/zinc/32/36/16/388323616.db2.gz HMZBTZDCEWKACM-STQMWFEESA-N 1 2 249.358 0.309 20 30 BCEDLO C#CC[N@@H+]1CCO[C@@H](COCC2CC2)C1 ZINC000491041087 388266479 /nfs/dbraw/zinc/26/64/79/388266479.db2.gz XHZFGQTWSVJXKF-GFCCVEGCSA-N 1 2 209.289 0.747 20 30 BCEDLO C#CC[N@H+]1CCO[C@@H](COCC2CC2)C1 ZINC000491041087 388266480 /nfs/dbraw/zinc/26/64/80/388266480.db2.gz XHZFGQTWSVJXKF-GFCCVEGCSA-N 1 2 209.289 0.747 20 30 BCEDLO C#CCNC(=O)C1CC[NH+](Cc2cocn2)CC1 ZINC000491120747 388270921 /nfs/dbraw/zinc/27/09/21/388270921.db2.gz NMWZVOQCMMQILE-UHFFFAOYSA-N 1 2 247.298 0.636 20 30 BCEDLO C#CCNC(=O)[C@@H](CC)[N@@H+]1CCO[C@@H](CC)C1 ZINC000491210667 388277930 /nfs/dbraw/zinc/27/79/30/388277930.db2.gz XHIQZCDWNLCFMZ-NWDGAFQWSA-N 1 2 238.331 0.625 20 30 BCEDLO C#CCNC(=O)[C@@H](CC)[N@H+]1CCO[C@@H](CC)C1 ZINC000491210667 388277931 /nfs/dbraw/zinc/27/79/31/388277931.db2.gz XHIQZCDWNLCFMZ-NWDGAFQWSA-N 1 2 238.331 0.625 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)Cc1c(C)n(C)nc1C(=O)OC ZINC000491243335 388279538 /nfs/dbraw/zinc/27/95/38/388279538.db2.gz WGWJWYKTCMYDPW-SECBINFHSA-N 1 2 249.314 0.969 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)Cc1c(C)n(C)nc1C(=O)OC ZINC000491243335 388279539 /nfs/dbraw/zinc/27/95/39/388279539.db2.gz WGWJWYKTCMYDPW-SECBINFHSA-N 1 2 249.314 0.969 20 30 BCEDLO N#Cc1ccc(C[N@H+]2C[C@H](F)C[C@H]2CO)nc1 ZINC000593975698 388346349 /nfs/dbraw/zinc/34/63/49/388346349.db2.gz LWKDIAVLHJULPO-PWSUYJOCSA-N 1 2 235.262 0.858 20 30 BCEDLO N#Cc1ccc(C[N@@H+]2C[C@H](F)C[C@H]2CO)nc1 ZINC000593975698 388346350 /nfs/dbraw/zinc/34/63/50/388346350.db2.gz LWKDIAVLHJULPO-PWSUYJOCSA-N 1 2 235.262 0.858 20 30 BCEDLO N#Cc1ccc(C[N@H+]2CCOC[C@H](O)C2)nc1 ZINC000594001291 388346708 /nfs/dbraw/zinc/34/67/08/388346708.db2.gz FBDLWOODSNMGJQ-GFCCVEGCSA-N 1 2 233.271 0.146 20 30 BCEDLO N#Cc1ccc(C[N@@H+]2CCOC[C@H](O)C2)nc1 ZINC000594001291 388346710 /nfs/dbraw/zinc/34/67/10/388346710.db2.gz FBDLWOODSNMGJQ-GFCCVEGCSA-N 1 2 233.271 0.146 20 30 BCEDLO COC(=O)[C@@H](c1cccc(C#N)c1)[N@H+](C)CCO ZINC000270787370 388367312 /nfs/dbraw/zinc/36/73/12/388367312.db2.gz QNKFALRKDABWPP-GFCCVEGCSA-N 1 2 248.282 0.696 20 30 BCEDLO COC(=O)[C@@H](c1cccc(C#N)c1)[N@@H+](C)CCO ZINC000270787370 388367314 /nfs/dbraw/zinc/36/73/14/388367314.db2.gz QNKFALRKDABWPP-GFCCVEGCSA-N 1 2 248.282 0.696 20 30 BCEDLO C=CC[C@H](CO)Nc1nc(C)[nH+]c(N)n1 ZINC000315697067 388402019 /nfs/dbraw/zinc/40/20/19/388402019.db2.gz FLLOVMNUEGHBAJ-SSDOTTSWSA-N 1 2 209.253 0.111 20 30 BCEDLO C=CC[C@H](CO)Nc1nc(N)nc(C)[nH+]1 ZINC000315697067 388402020 /nfs/dbraw/zinc/40/20/20/388402020.db2.gz FLLOVMNUEGHBAJ-SSDOTTSWSA-N 1 2 209.253 0.111 20 30 BCEDLO C[C@H](CC#N)N(C)C(=O)Cc1c[nH+]cn1C ZINC000548523381 388546254 /nfs/dbraw/zinc/54/62/54/388546254.db2.gz JUFYBPTVCCQNIM-SECBINFHSA-N 1 2 220.276 0.723 20 30 BCEDLO N#C[C@H]1CC[N@@H+](C[C@H](O)CC2(O)CCC2)C1 ZINC000528561314 388546718 /nfs/dbraw/zinc/54/67/18/388546718.db2.gz QHDACGANFBTCPS-GHMZBOCLSA-N 1 2 224.304 0.498 20 30 BCEDLO N#C[C@H]1CC[N@H+](C[C@H](O)CC2(O)CCC2)C1 ZINC000528561314 388546721 /nfs/dbraw/zinc/54/67/21/388546721.db2.gz QHDACGANFBTCPS-GHMZBOCLSA-N 1 2 224.304 0.498 20 30 BCEDLO C[C@@H](CNc1cnc(C#N)cn1)[NH+]1CCOCC1 ZINC000106464284 388595186 /nfs/dbraw/zinc/59/51/86/388595186.db2.gz MQVXOIKDNTXMLY-JTQLQIEISA-N 1 2 247.302 0.481 20 30 BCEDLO C=CC[C@H](CO)NC(=O)[C@@H](C)Cc1c[nH+]c[nH]1 ZINC000565193823 388596254 /nfs/dbraw/zinc/59/62/54/388596254.db2.gz HUHIVVNCIMPJLB-VHSXEESVSA-N 1 2 237.303 0.642 20 30 BCEDLO C=CC[C@H](CO)NC(=O)[C@@H](C)Cc1c[nH]c[nH+]1 ZINC000565193823 388596257 /nfs/dbraw/zinc/59/62/57/388596257.db2.gz HUHIVVNCIMPJLB-VHSXEESVSA-N 1 2 237.303 0.642 20 30 BCEDLO C=CC[C@@H](CO)NC(=O)[C@@H](C)Cc1c[nH+]c[nH]1 ZINC000565193818 388596601 /nfs/dbraw/zinc/59/66/01/388596601.db2.gz HUHIVVNCIMPJLB-UWVGGRQHSA-N 1 2 237.303 0.642 20 30 BCEDLO C=CC[C@@H](CO)NC(=O)[C@@H](C)Cc1c[nH]c[nH+]1 ZINC000565193818 388596602 /nfs/dbraw/zinc/59/66/02/388596602.db2.gz HUHIVVNCIMPJLB-UWVGGRQHSA-N 1 2 237.303 0.642 20 30 BCEDLO N#Cc1csc(C[N@H+]2CC[C@H](CO)C2)n1 ZINC000356215865 388605767 /nfs/dbraw/zinc/60/57/67/388605767.db2.gz COPTXRXHSYCZPL-QMMMGPOBSA-N 1 2 223.301 0.829 20 30 BCEDLO N#Cc1csc(C[N@@H+]2CC[C@H](CO)C2)n1 ZINC000356215865 388605771 /nfs/dbraw/zinc/60/57/71/388605771.db2.gz COPTXRXHSYCZPL-QMMMGPOBSA-N 1 2 223.301 0.829 20 30 BCEDLO C[C@H](C[NH+]1CCOCC1)Nc1cncc(C#N)n1 ZINC000401213978 388606693 /nfs/dbraw/zinc/60/66/93/388606693.db2.gz PKVNMZOJBNLCKS-SNVBAGLBSA-N 1 2 247.302 0.481 20 30 BCEDLO C=C(C)C[NH+]1CCN(S(=O)(=O)C2CC2)CC1 ZINC000528613202 388552599 /nfs/dbraw/zinc/55/25/99/388552599.db2.gz VINWSYSJMLVMBY-UHFFFAOYSA-N 1 2 244.360 0.672 20 30 BCEDLO CC#CCC[N@@H+]1CCO[C@H](CNC(=O)NC)C1 ZINC000528629939 388553213 /nfs/dbraw/zinc/55/32/13/388553213.db2.gz PFVQZBFONLKRQJ-LLVKDONJSA-N 1 2 239.319 0.030 20 30 BCEDLO CC#CCC[N@H+]1CCO[C@H](CNC(=O)NC)C1 ZINC000528629939 388553214 /nfs/dbraw/zinc/55/32/14/388553214.db2.gz PFVQZBFONLKRQJ-LLVKDONJSA-N 1 2 239.319 0.030 20 30 BCEDLO C[C@H](C#N)CN(C)C(=O)Cc1c[nH+]cn1C ZINC000521293278 388568074 /nfs/dbraw/zinc/56/80/74/388568074.db2.gz ZTJFZVZHHZFQQM-SECBINFHSA-N 1 2 220.276 0.581 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@H+]1CCO[C@H](CCC)C1 ZINC000248126068 388673969 /nfs/dbraw/zinc/67/39/69/388673969.db2.gz VKCKZWPHEHRLBY-VXGBXAGGSA-N 1 2 238.331 0.625 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@@H+]1CCO[C@H](CCC)C1 ZINC000248126068 388673971 /nfs/dbraw/zinc/67/39/71/388673971.db2.gz VKCKZWPHEHRLBY-VXGBXAGGSA-N 1 2 238.331 0.625 20 30 BCEDLO C=CCC[C@H](O)C[N@@H+](C)CC(=O)OCC ZINC000124370428 388745544 /nfs/dbraw/zinc/74/55/44/388745544.db2.gz GAVVHTCAZYHARV-JTQLQIEISA-N 1 2 215.293 0.808 20 30 BCEDLO C=CCC[C@H](O)C[N@H+](C)CC(=O)OCC ZINC000124370428 388745545 /nfs/dbraw/zinc/74/55/45/388745545.db2.gz GAVVHTCAZYHARV-JTQLQIEISA-N 1 2 215.293 0.808 20 30 BCEDLO Cn1cc(C[N@@H+]2CCO[C@H](C(N)=O)C2)cc1C#N ZINC000331196431 388765138 /nfs/dbraw/zinc/76/51/38/388765138.db2.gz ZDIDRILZFADLGY-NSHDSACASA-N 1 2 248.286 0.633 20 30 BCEDLO Cn1cc(C[N@H+]2CCO[C@H](C(N)=O)C2)cc1C#N ZINC000331196431 388765143 /nfs/dbraw/zinc/76/51/43/388765143.db2.gz ZDIDRILZFADLGY-NSHDSACASA-N 1 2 248.286 0.633 20 30 BCEDLO C[C@@H](C#N)CNC(=O)NCCNc1cccc[nH+]1 ZINC000541016871 388836670 /nfs/dbraw/zinc/83/66/70/388836670.db2.gz NDAJFOXZNXDESD-JTQLQIEISA-N 1 2 247.302 0.952 20 30 BCEDLO CC#CC[C@H](CO)NC(=O)CCc1[nH]cc[nH+]1 ZINC000649181835 388894279 /nfs/dbraw/zinc/89/42/79/388894279.db2.gz JTJXJBUNLNJVHV-SNVBAGLBSA-N 1 2 235.287 0.233 20 30 BCEDLO CC#CC[C@H](CO)NC(=O)CCn1cc[nH+]c1 ZINC000649186870 388898468 /nfs/dbraw/zinc/89/84/68/388898468.db2.gz FOMLEWUVHMDAJG-LLVKDONJSA-N 1 2 235.287 0.164 20 30 BCEDLO C#C[C@@H](C)NC(=O)N[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000368196521 533229205 /nfs/dbraw/zinc/22/92/05/533229205.db2.gz UGIKVKAAYYOSAS-BDAKNGLRSA-N 1 2 232.287 0.588 20 30 BCEDLO C#C[C@@H](C)NC(=O)N[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000368196521 533229209 /nfs/dbraw/zinc/22/92/09/533229209.db2.gz UGIKVKAAYYOSAS-BDAKNGLRSA-N 1 2 232.287 0.588 20 30 BCEDLO C#C[C@H](C)NC(=O)N[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000368196523 533294419 /nfs/dbraw/zinc/29/44/19/533294419.db2.gz UGIKVKAAYYOSAS-IUCAKERBSA-N 1 2 232.287 0.588 20 30 BCEDLO C#C[C@H](C)NC(=O)N[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000368196523 533294423 /nfs/dbraw/zinc/29/44/23/533294423.db2.gz UGIKVKAAYYOSAS-IUCAKERBSA-N 1 2 232.287 0.588 20 30 BCEDLO CO[C@@H]1C[NH+](C[C@H](C#N)CCC#N)C[C@H]1OC ZINC000487970830 533475527 /nfs/dbraw/zinc/47/55/27/533475527.db2.gz IVAMFGVFNXYIPM-QJPTWQEYSA-N 1 2 237.303 0.776 20 30 BCEDLO CO[C@@H]1C[NH+](C[C@@H](C#N)CCC#N)C[C@H]1OC ZINC000487970829 533475593 /nfs/dbraw/zinc/47/55/93/533475593.db2.gz IVAMFGVFNXYIPM-IJLUTSLNSA-N 1 2 237.303 0.776 20 30 BCEDLO Cc1cc(C#N)nc(N2CCn3c[nH+]cc3C2)n1 ZINC000290693436 132217348 /nfs/dbraw/zinc/21/73/48/132217348.db2.gz MRPWPPOLNJUXCP-UHFFFAOYSA-N 1 2 240.270 0.873 20 30 BCEDLO C#CC[NH+](CC#C)[C@H](C)C(=O)NC(=O)NC(C)C ZINC000299398161 133464282 /nfs/dbraw/zinc/46/42/82/133464282.db2.gz UPUDCHPAPJVURH-LLVKDONJSA-N 1 2 249.314 0.178 20 30 BCEDLO C[C@H](CC#N)NC(=O)C=Cc1c[nH]c[nH+]1 ZINC000276518904 133550797 /nfs/dbraw/zinc/55/07/97/133550797.db2.gz CHFGCORGTSTXSQ-UFUPEUMYSA-N 1 2 204.233 0.841 20 30 BCEDLO Cn1cc[nH+]c1CNC(=O)NCCCC#N ZINC000343756902 133706821 /nfs/dbraw/zinc/70/68/21/133706821.db2.gz LWEGJWQKFWOMPG-UHFFFAOYSA-N 1 2 221.264 0.523 20 30 BCEDLO O=C(N[C@@H]1CCn2cc[nH+]c2C1)c1cn[nH]c1 ZINC000330291482 134000210 /nfs/dbraw/zinc/00/02/10/134000210.db2.gz CVQBVCGVCIWZME-SECBINFHSA-N 1 2 231.259 0.926 20 30 BCEDLO Cc1c[nH+]ccc1NC(=O)N[C@H]1[C@@H]2COC[C@@H]21 ZINC000330343336 134005442 /nfs/dbraw/zinc/00/54/42/134005442.db2.gz BWOPYMDHDIEOKD-JZYVYDRUSA-N 1 2 233.271 0.783 20 30 BCEDLO CNS(=O)(=O)CCC[N@H+](C)C[C@H](C)C#N ZINC000332518962 134005795 /nfs/dbraw/zinc/00/57/95/134005795.db2.gz QPVUSLURGXTEIO-SECBINFHSA-N 1 2 233.337 0.017 20 30 BCEDLO CNS(=O)(=O)CCC[N@@H+](C)C[C@H](C)C#N ZINC000332518962 134005796 /nfs/dbraw/zinc/00/57/96/134005796.db2.gz QPVUSLURGXTEIO-SECBINFHSA-N 1 2 233.337 0.017 20 30 BCEDLO N#C[C@@H]1CC[C@@H]([N@H+]2CCN(C3CC3)C(=O)C2)C1 ZINC000335978866 134032776 /nfs/dbraw/zinc/03/27/76/134032776.db2.gz FICJYKNWGBKYPT-ZYHUDNBSSA-N 1 2 233.315 0.985 20 30 BCEDLO N#C[C@@H]1CC[C@@H]([N@@H+]2CCN(C3CC3)C(=O)C2)C1 ZINC000335978866 134032777 /nfs/dbraw/zinc/03/27/77/134032777.db2.gz FICJYKNWGBKYPT-ZYHUDNBSSA-N 1 2 233.315 0.985 20 30 BCEDLO Cn1cc(C[N@@H+]2C[C@H](F)C[C@@H]2CO)cc1C#N ZINC000336089708 134077781 /nfs/dbraw/zinc/07/77/81/134077781.db2.gz NZENSYJTFDXBKH-ZYHUDNBSSA-N 1 2 237.278 0.801 20 30 BCEDLO Cn1cc(C[N@H+]2C[C@H](F)C[C@@H]2CO)cc1C#N ZINC000336089708 134077782 /nfs/dbraw/zinc/07/77/82/134077782.db2.gz NZENSYJTFDXBKH-ZYHUDNBSSA-N 1 2 237.278 0.801 20 30 BCEDLO C[C@@H]1C[C@@]1(C#N)C(=O)N1CC[NH+](C2CC2)CC1 ZINC000336244683 134140797 /nfs/dbraw/zinc/14/07/97/134140797.db2.gz LKSZYTGNYQNYSL-MFKMUULPSA-N 1 2 233.315 0.843 20 30 BCEDLO C=CCN1CC[C@H]([N@@H+]2CC[C@H](F)C2)C1=O ZINC000336263054 134141595 /nfs/dbraw/zinc/14/15/95/134141595.db2.gz OXQYUHIXLQVYHE-UWVGGRQHSA-N 1 2 212.268 0.817 20 30 BCEDLO C=CCN1CC[C@H]([N@H+]2CC[C@H](F)C2)C1=O ZINC000336263054 134141596 /nfs/dbraw/zinc/14/15/96/134141596.db2.gz OXQYUHIXLQVYHE-UWVGGRQHSA-N 1 2 212.268 0.817 20 30 BCEDLO C=CCOCC(=O)N(C)Cc1[nH+]ccn1C ZINC000354324035 134167801 /nfs/dbraw/zinc/16/78/01/134167801.db2.gz JOCPTNCVMVYTBG-UHFFFAOYSA-N 1 2 223.276 0.581 20 30 BCEDLO C=C[C@](C)(O)CC(=O)N[C@@H]1CCn2cc[nH+]c2C1 ZINC000355915012 134176022 /nfs/dbraw/zinc/17/60/22/134176022.db2.gz CZZUXDQKAFRDPF-MFKMUULPSA-N 1 2 249.314 0.641 20 30 BCEDLO N#CCNC(=O)c1cc(-n2cc[nH+]c2)ccn1 ZINC000357119990 134182201 /nfs/dbraw/zinc/18/22/01/134182201.db2.gz UMCWJUQICBVVGN-UHFFFAOYSA-N 1 2 227.227 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CO/N=C/C(=O)N1CCC(c2c[nH]c[nH+]2)CC1 ZINC000368043015 134216980 /nfs/dbraw/zinc/21/69/80/134216980.db2.gz WPWNDPNXVGMMAO-VGOFMYFVSA-N 1 2 236.275 0.748 20 30 BCEDLO N#CCC[NH+]1CCC(c2ccnn2CCO)CC1 ZINC000368843965 134220559 /nfs/dbraw/zinc/22/05/59/134220559.db2.gz FZUMCCDORRASHC-UHFFFAOYSA-N 1 2 248.330 0.968 20 30 BCEDLO C[C@H](C#N)[N@@H+]1CC[C@]2(C1)CCCN(C)C2=O ZINC000370402432 134225750 /nfs/dbraw/zinc/22/57/50/134225750.db2.gz ANRUYGHHZZMRRS-PWSUYJOCSA-N 1 2 221.304 0.843 20 30 BCEDLO C[C@H](C#N)[N@H+]1CC[C@]2(C1)CCCN(C)C2=O ZINC000370402432 134225751 /nfs/dbraw/zinc/22/57/51/134225751.db2.gz ANRUYGHHZZMRRS-PWSUYJOCSA-N 1 2 221.304 0.843 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@@H+](CC)CC(=O)NCC ZINC000119225626 134225765 /nfs/dbraw/zinc/22/57/65/134225765.db2.gz AKXZLLWGZVFVEI-JTQLQIEISA-N 1 2 241.335 0.135 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@H+](CC)CC(=O)NCC ZINC000119225626 134225766 /nfs/dbraw/zinc/22/57/66/134225766.db2.gz AKXZLLWGZVFVEI-JTQLQIEISA-N 1 2 241.335 0.135 20 30 BCEDLO 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/nfs/dbraw/zinc/05/74/91/398057491.db2.gz OTMSYEXPSZVRAH-GFCCVEGCSA-N 1 2 209.289 0.747 20 30 BCEDLO C[C@H](c1ccco1)[N@H+](C)CC(=O)NCC#N ZINC000066496970 398124049 /nfs/dbraw/zinc/12/40/49/398124049.db2.gz LVLVOPGDMABLDX-SECBINFHSA-N 1 2 221.260 0.912 20 30 BCEDLO C[C@H](c1ccco1)[N@@H+](C)CC(=O)NCC#N ZINC000066496970 398124051 /nfs/dbraw/zinc/12/40/51/398124051.db2.gz LVLVOPGDMABLDX-SECBINFHSA-N 1 2 221.260 0.912 20 30 BCEDLO C=C(C)[C@@H](CO)[N@@H+]1CCN(CC)C(=O)C1 ZINC000680436520 487594290 /nfs/dbraw/zinc/59/42/90/487594290.db2.gz PGQQGSFKDNLRTD-SNVBAGLBSA-N 1 2 212.293 0.088 20 30 BCEDLO C=C(C)[C@@H](CO)[N@H+]1CCN(CC)C(=O)C1 ZINC000680436520 487594293 /nfs/dbraw/zinc/59/42/93/487594293.db2.gz PGQQGSFKDNLRTD-SNVBAGLBSA-N 1 2 212.293 0.088 20 30 BCEDLO C=CC[C@H](CO)NC(=O)CCCn1cc[nH+]c1 ZINC000680463069 487599689 /nfs/dbraw/zinc/59/96/89/487599689.db2.gz DNJVJPVYDNVUOL-LLVKDONJSA-N 1 2 237.303 0.717 20 30 BCEDLO C#CC[N@@H+](CC)CC(=O)Nc1c(C)n[nH]c1C ZINC000267225785 166167976 /nfs/dbraw/zinc/16/79/76/166167976.db2.gz BNMKUCQYYCFJMS-UHFFFAOYSA-N 1 2 234.303 0.920 20 30 BCEDLO C#CC[N@H+](CC)CC(=O)Nc1c(C)n[nH]c1C ZINC000267225785 166167979 /nfs/dbraw/zinc/16/79/79/166167979.db2.gz BNMKUCQYYCFJMS-UHFFFAOYSA-N 1 2 234.303 0.920 20 30 BCEDLO C#CCn1ccc(C[N@@H+](CC)[C@@H]2CCNC2=O)n1 ZINC000279820784 166207743 /nfs/dbraw/zinc/20/77/43/166207743.db2.gz YOQNSDQTNGBMNI-GFCCVEGCSA-N 1 2 246.314 0.227 20 30 BCEDLO C#CCn1ccc(C[N@H+](CC)[C@@H]2CCNC2=O)n1 ZINC000279820784 166207746 /nfs/dbraw/zinc/20/77/46/166207746.db2.gz YOQNSDQTNGBMNI-GFCCVEGCSA-N 1 2 246.314 0.227 20 30 BCEDLO C=CCC[C@H](O)C[N@@H+](C)Cc1nnc[nH]1 ZINC000177546253 166302740 /nfs/dbraw/zinc/30/27/40/166302740.db2.gz KEZMVOOCWIKDNV-VIFPVBQESA-N 1 2 210.281 0.564 20 30 BCEDLO C=CCC[C@H](O)C[N@H+](C)Cc1nnc[nH]1 ZINC000177546253 166302741 /nfs/dbraw/zinc/30/27/41/166302741.db2.gz KEZMVOOCWIKDNV-VIFPVBQESA-N 1 2 210.281 0.564 20 30 BCEDLO C=CCC[C@H](O)C[NH2+][C@H](C(=O)OC)C1CC1 ZINC000276416441 166303137 /nfs/dbraw/zinc/30/31/37/166303137.db2.gz HXNHAUGVCJHTAR-QWRGUYRKSA-N 1 2 227.304 0.855 20 30 BCEDLO C=CC[N@H+](C1CC1)[C@H]1CCS(=O)(=O)C1 ZINC000111234726 166324683 /nfs/dbraw/zinc/32/46/83/166324683.db2.gz LFVIYRRRDYGUJZ-JTQLQIEISA-N 1 2 215.318 0.824 20 30 BCEDLO C=CC[N@@H+](C1CC1)[C@H]1CCS(=O)(=O)C1 ZINC000111234726 166324684 /nfs/dbraw/zinc/32/46/84/166324684.db2.gz LFVIYRRRDYGUJZ-JTQLQIEISA-N 1 2 215.318 0.824 20 30 BCEDLO C=CC[N@H+](C1CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000111234725 166324821 /nfs/dbraw/zinc/32/48/21/166324821.db2.gz LFVIYRRRDYGUJZ-SNVBAGLBSA-N 1 2 215.318 0.824 20 30 BCEDLO C=CC[N@@H+](C1CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000111234725 166324824 /nfs/dbraw/zinc/32/48/24/166324824.db2.gz LFVIYRRRDYGUJZ-SNVBAGLBSA-N 1 2 215.318 0.824 20 30 BCEDLO C=CCNC(=O)NCC[N@@H+]1CCOC(C)(C)C1 ZINC000171002762 166378946 /nfs/dbraw/zinc/37/89/46/166378946.db2.gz REALXRVMQMXULC-UHFFFAOYSA-N 1 2 241.335 0.582 20 30 BCEDLO C=CCNC(=O)NCC[N@H+]1CCOC(C)(C)C1 ZINC000171002762 166378950 /nfs/dbraw/zinc/37/89/50/166378950.db2.gz REALXRVMQMXULC-UHFFFAOYSA-N 1 2 241.335 0.582 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@@H+](C)CC(=O)NC(C)C ZINC000266033343 166386676 /nfs/dbraw/zinc/38/66/76/166386676.db2.gz WTXMCWTYQQFESV-JTQLQIEISA-N 1 2 241.335 0.134 20 30 BCEDLO C[C@H](CNc1cc(C#N)ncn1)Cn1cc[nH+]c1 ZINC000581921756 410736841 /nfs/dbraw/zinc/73/68/41/410736841.db2.gz AFADVYUPZUZDJY-SNVBAGLBSA-N 1 2 242.286 1.293 20 30 BCEDLO C=CCCn1cc(C[N@H+](C)CCCO)nn1 ZINC000653661265 411158981 /nfs/dbraw/zinc/15/89/81/411158981.db2.gz IOMZFDJYQCEPQP-UHFFFAOYSA-N 1 2 224.308 0.668 20 30 BCEDLO C=CCCn1cc(C[N@@H+](C)CCCO)nn1 ZINC000653661265 411158984 /nfs/dbraw/zinc/15/89/84/411158984.db2.gz IOMZFDJYQCEPQP-UHFFFAOYSA-N 1 2 224.308 0.668 20 30 BCEDLO C=CCNC(=O)C[NH2+]Cc1cc2n(n1)CCCC2 ZINC000655756355 411187087 /nfs/dbraw/zinc/18/70/87/411187087.db2.gz SHSARWIBLDPGAO-UHFFFAOYSA-N 1 2 248.330 0.611 20 30 BCEDLO CC#CC[C@@H](CO)Nc1nc[nH+]c(N)c1OC ZINC000656204512 411208730 /nfs/dbraw/zinc/20/87/30/411208730.db2.gz WVLGWWXQLSWOJQ-QMMMGPOBSA-N 1 2 236.275 0.254 20 30 BCEDLO CC#CC[C@@H](CO)Nc1[nH+]cnc(N)c1OC ZINC000656204512 411208732 /nfs/dbraw/zinc/20/87/32/411208732.db2.gz WVLGWWXQLSWOJQ-QMMMGPOBSA-N 1 2 236.275 0.254 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)NC(=O)NC1CCCC1 ZINC000192228487 411208907 /nfs/dbraw/zinc/20/89/07/411208907.db2.gz FOCPYAUXKSUQID-UHFFFAOYSA-N 1 2 237.303 0.320 20 30 BCEDLO C#CC[N@H+](C)CC(=O)NC(=O)NC1CCCC1 ZINC000192228487 411208909 /nfs/dbraw/zinc/20/89/09/411208909.db2.gz FOCPYAUXKSUQID-UHFFFAOYSA-N 1 2 237.303 0.320 20 30 BCEDLO CC#CC[NH2+]Cc1cn(CCn2cccn2)nn1 ZINC000656450266 411272428 /nfs/dbraw/zinc/27/24/28/411272428.db2.gz PXOABSOVCUBSKP-UHFFFAOYSA-N 1 2 244.302 0.288 20 30 BCEDLO CC#CC[NH2+]Cc1cn(-c2cc(C)nn2C)nn1 ZINC000656466044 411277965 /nfs/dbraw/zinc/27/79/65/411277965.db2.gz RSVVRZCMMDZGKR-UHFFFAOYSA-N 1 2 244.302 0.422 20 30 BCEDLO CC#CC[NH2+]Cc1cn(CC(F)(F)F)nn1 ZINC000656445212 411253675 /nfs/dbraw/zinc/25/36/75/411253675.db2.gz YVCJCQKGUJGFIP-UHFFFAOYSA-N 1 2 232.209 0.953 20 30 BCEDLO CC#CC[NH2+]Cc1cn(Cc2cscn2)nn1 ZINC000656446303 411254878 /nfs/dbraw/zinc/25/48/78/411254878.db2.gz JTDYBVIKPPTPQA-UHFFFAOYSA-N 1 2 247.327 0.896 20 30 BCEDLO CC#CC[C@@H](CO)NC(=O)C[C@H](C)n1cc[nH+]c1 ZINC000652494533 411256745 /nfs/dbraw/zinc/25/67/45/411256745.db2.gz ONXJPPFDQLYTII-RYUDHWBXSA-N 1 2 249.314 0.725 20 30 BCEDLO C=CCCn1cc(C[NH2+]Cc2ccnn2C)nn1 ZINC000657307910 411460930 /nfs/dbraw/zinc/46/09/30/411460930.db2.gz VCYNVCGDBLBWJY-UHFFFAOYSA-N 1 2 246.318 0.878 20 30 BCEDLO C=CCCn1cc(C[N@H+]2CC[C@@H](O)C2)nn1 ZINC000653544575 411420595 /nfs/dbraw/zinc/42/05/95/411420595.db2.gz CJXHMHXCZDDHIV-LLVKDONJSA-N 1 2 222.292 0.421 20 30 BCEDLO C=CCCn1cc(C[N@@H+]2CC[C@@H](O)C2)nn1 ZINC000653544575 411420597 /nfs/dbraw/zinc/42/05/97/411420597.db2.gz CJXHMHXCZDDHIV-LLVKDONJSA-N 1 2 222.292 0.421 20 30 BCEDLO C=CCCn1cc(C[N@@H+](C)C2CC(O)C2)nn1 ZINC000653617622 411442530 /nfs/dbraw/zinc/44/25/30/411442530.db2.gz SBKADKIRLHNLKU-UHFFFAOYSA-N 1 2 236.319 0.809 20 30 BCEDLO C=CCCn1cc(C[N@H+](C)C2CC(O)C2)nn1 ZINC000653617622 411442533 /nfs/dbraw/zinc/44/25/33/411442533.db2.gz SBKADKIRLHNLKU-UHFFFAOYSA-N 1 2 236.319 0.809 20 30 BCEDLO C=CCNC(=O)C[NH2+][C@@H]1CCCn2ccnc21 ZINC000655747966 411447962 /nfs/dbraw/zinc/44/79/62/411447962.db2.gz MTGQXCWKWOUMMJ-SNVBAGLBSA-N 1 2 234.303 0.610 20 30 BCEDLO C=C(C)C[N@@H+](CC)[C@@H]1CS(=O)(=O)C[C@@H]1OC ZINC000659828780 411467049 /nfs/dbraw/zinc/46/70/49/411467049.db2.gz HDNDHKUOOLTLAO-MNOVXSKESA-N 1 2 247.360 0.696 20 30 BCEDLO C=C(C)C[N@H+](CC)[C@@H]1CS(=O)(=O)C[C@@H]1OC ZINC000659828780 411467050 /nfs/dbraw/zinc/46/70/50/411467050.db2.gz HDNDHKUOOLTLAO-MNOVXSKESA-N 1 2 247.360 0.696 20 30 BCEDLO C=CCOCCNC(=O)C[NH+]1CC(C)(C)C1 ZINC000654990902 411471712 /nfs/dbraw/zinc/47/17/12/411471712.db2.gz XLOFOLIAWUWWAF-UHFFFAOYSA-N 1 2 226.320 0.647 20 30 BCEDLO C=CCCn1cc(C[NH2+]CC(=O)NCC=C)nn1 ZINC000657427399 411503813 /nfs/dbraw/zinc/50/38/13/411503813.db2.gz BGRBEBQNUFGYEF-UHFFFAOYSA-N 1 2 249.318 0.246 20 30 BCEDLO C=C(C)CS(=O)(=O)N[C@@H](C)c1[nH+]ccn1C ZINC000660102981 411536910 /nfs/dbraw/zinc/53/69/10/411536910.db2.gz XIMYUEMSUJYXLC-VIFPVBQESA-N 1 2 243.332 0.977 20 30 BCEDLO C=CCNC(=O)N[C@@H](C)c1[nH+]ccn1C ZINC000660205866 411553490 /nfs/dbraw/zinc/55/34/90/411553490.db2.gz JLYIGDNSFWSSIK-QMMMGPOBSA-N 1 2 208.265 0.966 20 30 BCEDLO C=C[C@@H]1OCC[C@H]1[NH2+]Cc1csnn1 ZINC000660722019 411618926 /nfs/dbraw/zinc/61/89/26/411618926.db2.gz DJJOGCQKKUQJSN-BDAKNGLRSA-N 1 2 211.290 0.971 20 30 BCEDLO C=CCOCCNC(=O)N(C)Cc1c[nH+]c[nH]1 ZINC000661006237 411690021 /nfs/dbraw/zinc/69/00/21/411690021.db2.gz PNXWKNXWYRJXTH-UHFFFAOYSA-N 1 2 238.291 0.754 20 30 BCEDLO C=CCOCCNC(=O)N(C)Cc1c[nH]c[nH+]1 ZINC000661006237 411690026 /nfs/dbraw/zinc/69/00/26/411690026.db2.gz PNXWKNXWYRJXTH-UHFFFAOYSA-N 1 2 238.291 0.754 20 30 BCEDLO C=CC[N@H+](Cc1ncnn1C)[C@@H](C)COC ZINC000661241761 411742583 /nfs/dbraw/zinc/74/25/83/411742583.db2.gz BDFANMQHDPBQKF-JTQLQIEISA-N 1 2 224.308 0.838 20 30 BCEDLO C=CC[N@@H+](Cc1ncnn1C)[C@@H](C)COC ZINC000661241761 411742585 /nfs/dbraw/zinc/74/25/85/411742585.db2.gz BDFANMQHDPBQKF-JTQLQIEISA-N 1 2 224.308 0.838 20 30 BCEDLO Cc1nc(NC[C@@H]2COCC[N@H+]2C)ccc1C#N ZINC000599161521 411748777 /nfs/dbraw/zinc/74/87/77/411748777.db2.gz QUCNTTHXGBNANI-GFCCVEGCSA-N 1 2 246.314 1.004 20 30 BCEDLO Cc1nc(NC[C@@H]2COCC[N@@H+]2C)ccc1C#N ZINC000599161521 411748781 /nfs/dbraw/zinc/74/87/81/411748781.db2.gz QUCNTTHXGBNANI-GFCCVEGCSA-N 1 2 246.314 1.004 20 30 BCEDLO C=CCCNC(=O)NCCc1cn(C)c[nH+]1 ZINC000661304293 411748940 /nfs/dbraw/zinc/74/89/40/411748940.db2.gz YDBFNNYTWYGXHW-UHFFFAOYSA-N 1 2 222.292 0.838 20 30 BCEDLO COCC#CC[NH+]1C[C@@H](C)C(=O)[C@H](C)C1 ZINC000661545405 411799849 /nfs/dbraw/zinc/79/98/49/411799849.db2.gz WFYQMEORHKWYAW-GHMZBOCLSA-N 1 2 209.289 0.793 20 30 BCEDLO C=CC[N@@H+](Cc1nnnn1C)C(C)(C)C ZINC000661756472 411866007 /nfs/dbraw/zinc/86/60/07/411866007.db2.gz QBYMPYNPKGWSOS-UHFFFAOYSA-N 1 2 209.297 0.997 20 30 BCEDLO C=CC[N@H+](Cc1nnnn1C)C(C)(C)C ZINC000661756472 411866012 /nfs/dbraw/zinc/86/60/12/411866012.db2.gz QBYMPYNPKGWSOS-UHFFFAOYSA-N 1 2 209.297 0.997 20 30 BCEDLO C[C@@H](Cn1cc[nH+]c1)Nc1ccc(C#N)c(N)n1 ZINC000570827006 411823444 /nfs/dbraw/zinc/82/34/44/411823444.db2.gz MAVZAJJNWOSWNP-VIFPVBQESA-N 1 2 242.286 1.233 20 30 BCEDLO CC#CC[N@H+](C)[C@H](C)c1nccc(N)n1 ZINC000582854411 411851065 /nfs/dbraw/zinc/85/10/65/411851065.db2.gz YJYTYLFQKVDESP-SECBINFHSA-N 1 2 204.277 1.075 20 30 BCEDLO CC#CC[N@@H+](C)[C@H](C)c1nccc(N)n1 ZINC000582854411 411851069 /nfs/dbraw/zinc/85/10/69/411851069.db2.gz YJYTYLFQKVDESP-SECBINFHSA-N 1 2 204.277 1.075 20 30 BCEDLO CC[C@](C)(C#N)C(=O)NCc1c[nH+]c(C)nc1N ZINC000592799009 411886343 /nfs/dbraw/zinc/88/63/43/411886343.db2.gz IOPJCLTXTDCEEQ-GFCCVEGCSA-N 1 2 247.302 0.923 20 30 BCEDLO C=CC[N@@H+](Cc1nnn(C)n1)C(C)(C)C ZINC000661759575 411872191 /nfs/dbraw/zinc/87/21/91/411872191.db2.gz IUVOEUFDZIOBRY-UHFFFAOYSA-N 1 2 209.297 0.997 20 30 BCEDLO C=CC[N@H+](Cc1nnn(C)n1)C(C)(C)C ZINC000661759575 411872194 /nfs/dbraw/zinc/87/21/94/411872194.db2.gz IUVOEUFDZIOBRY-UHFFFAOYSA-N 1 2 209.297 0.997 20 30 BCEDLO C=C[C@H](CO)Nc1nc[nH+]c2c1OCCN2 ZINC000664605837 411996750 /nfs/dbraw/zinc/99/67/50/411996750.db2.gz OWABUEVGNVURIK-SSDOTTSWSA-N 1 2 222.248 0.240 20 30 BCEDLO C=C[C@H](CO)Nc1[nH+]cnc2c1OCCN2 ZINC000664605837 411996753 /nfs/dbraw/zinc/99/67/53/411996753.db2.gz OWABUEVGNVURIK-SSDOTTSWSA-N 1 2 222.248 0.240 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1nnc(C)n1C1CC1 ZINC000662165879 412014185 /nfs/dbraw/zinc/01/41/85/412014185.db2.gz TZNXUCIGKHDMJD-SECBINFHSA-N 1 2 222.292 0.558 20 30 BCEDLO C=C[C@H](CO)[NH2+][C@@H](C(N)=O)c1ccc(F)cc1 ZINC000662167641 412016546 /nfs/dbraw/zinc/01/65/46/412016546.db2.gz DEEDRUFZWYUCSB-GHMZBOCLSA-N 1 2 238.262 0.489 20 30 BCEDLO CC[C@H](C#N)NC(=O)[C@@H]1CCc2[nH+]ccn2C1 ZINC000376938227 171219472 /nfs/dbraw/zinc/21/94/72/171219472.db2.gz XEFQKGKYSZEYAT-NXEZZACHSA-N 1 2 232.287 0.864 20 30 BCEDLO C=C[C@](C)(O)C(=O)NCCCn1cc[nH+]c1 ZINC000665106823 412096641 /nfs/dbraw/zinc/09/66/41/412096641.db2.gz RTYBHXGEEBPWGI-NSHDSACASA-N 1 2 223.276 0.326 20 30 BCEDLO C=CCNC(=O)CNc1[nH+]c2ccccc2n1C ZINC000346259192 412126693 /nfs/dbraw/zinc/12/66/93/412126693.db2.gz JIMWYLCVFRDKHS-UHFFFAOYSA-N 1 2 244.298 1.287 20 30 BCEDLO C[C@H](Cn1cc[nH+]c1)Nc1ccc(C#N)c(N)n1 ZINC000570826810 412214450 /nfs/dbraw/zinc/21/44/50/412214450.db2.gz MAVZAJJNWOSWNP-SECBINFHSA-N 1 2 242.286 1.233 20 30 BCEDLO COCC#CC[N@@H+]1CC[C@H](c2nc(C)n[nH]2)C1 ZINC000665235451 412174208 /nfs/dbraw/zinc/17/42/08/412174208.db2.gz FZABRSHDDHZJFO-NSHDSACASA-N 1 2 234.303 0.552 20 30 BCEDLO COCC#CC[N@H+]1CC[C@H](c2nc(C)n[nH]2)C1 ZINC000665235451 412174211 /nfs/dbraw/zinc/17/42/11/412174211.db2.gz FZABRSHDDHZJFO-NSHDSACASA-N 1 2 234.303 0.552 20 30 BCEDLO COCC#CC[N@@H+]1CC[C@H](c2n[nH]c(C)n2)C1 ZINC000665235451 412174214 /nfs/dbraw/zinc/17/42/14/412174214.db2.gz FZABRSHDDHZJFO-NSHDSACASA-N 1 2 234.303 0.552 20 30 BCEDLO COCC#CC[N@H+]1CC[C@H](c2n[nH]c(C)n2)C1 ZINC000665235451 412174216 /nfs/dbraw/zinc/17/42/16/412174216.db2.gz FZABRSHDDHZJFO-NSHDSACASA-N 1 2 234.303 0.552 20 30 BCEDLO CCC#C[C@H](C)[N@@H+]1CCO[C@@H]([C@H](C)O)C1 ZINC000665274950 412216778 /nfs/dbraw/zinc/21/67/78/412216778.db2.gz PFBQZUGBXQSFIQ-SDDRHHMPSA-N 1 2 211.305 0.870 20 30 BCEDLO CCC#C[C@H](C)[N@H+]1CCO[C@@H]([C@H](C)O)C1 ZINC000665274950 412216779 /nfs/dbraw/zinc/21/67/79/412216779.db2.gz PFBQZUGBXQSFIQ-SDDRHHMPSA-N 1 2 211.305 0.870 20 30 BCEDLO N#Cc1c[nH]nc1NC(=O)[C@H]1CCC[N@@H+]1C1CC1 ZINC000601640451 412251163 /nfs/dbraw/zinc/25/11/63/412251163.db2.gz XZZUXNWWWYDPPE-SNVBAGLBSA-N 1 2 245.286 0.847 20 30 BCEDLO N#Cc1c[nH]nc1NC(=O)[C@H]1CCC[N@H+]1C1CC1 ZINC000601640451 412251167 /nfs/dbraw/zinc/25/11/67/412251167.db2.gz XZZUXNWWWYDPPE-SNVBAGLBSA-N 1 2 245.286 0.847 20 30 BCEDLO CNc1ccc(Nc2ccncc2C#N)c[nH+]1 ZINC000547360398 412310826 /nfs/dbraw/zinc/31/08/26/412310826.db2.gz AWSXOFHNJHQLMR-UHFFFAOYSA-N 1 2 225.255 1.555 20 30 BCEDLO C[NH+]1CCN(C(=O)c2cccc(C#N)c2)CC1 ZINC000019430473 173073696 /nfs/dbraw/zinc/07/36/96/173073696.db2.gz HTCKMCYBZPGTQK-UHFFFAOYSA-N 1 2 229.283 0.946 20 30 BCEDLO CN1CC[N@H+](C)[C@H](CNc2ccc(C#N)cn2)C1 ZINC000068806867 173074755 /nfs/dbraw/zinc/07/47/55/173074755.db2.gz HTNZBOKGJLPFGM-GFCCVEGCSA-N 1 2 245.330 0.611 20 30 BCEDLO CN1CC[N@@H+](C)[C@H](CNc2ccc(C#N)cn2)C1 ZINC000068806867 173074757 /nfs/dbraw/zinc/07/47/57/173074757.db2.gz HTNZBOKGJLPFGM-GFCCVEGCSA-N 1 2 245.330 0.611 20 30 BCEDLO C[NH+]1CCN(S(=O)(=O)CCCCC#N)CC1 ZINC000104104068 173092748 /nfs/dbraw/zinc/09/27/48/173092748.db2.gz UYDCWBXBEYDWGI-UHFFFAOYSA-N 1 2 245.348 0.257 20 30 BCEDLO C[N@@H+]1CCO[C@@H](CNC(=O)c2ccc(C#N)o2)C1 ZINC000336796270 173102097 /nfs/dbraw/zinc/10/20/97/173102097.db2.gz RAQOFFOQLRNUKB-JTQLQIEISA-N 1 2 249.270 0.212 20 30 BCEDLO C[N@H+]1CCO[C@@H](CNC(=O)c2ccc(C#N)o2)C1 ZINC000336796270 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C=CCCn1cc(C[N@H+](C)CCC(N)=O)nn1 ZINC000653673906 488008616 /nfs/dbraw/zinc/00/86/16/488008616.db2.gz KXIAVJAHRBCVQP-UHFFFAOYSA-N 1 2 237.307 0.161 20 30 BCEDLO C=CCCn1cc(C[N@@H+](C)CCC(N)=O)nn1 ZINC000653673906 488008624 /nfs/dbraw/zinc/00/86/24/488008624.db2.gz KXIAVJAHRBCVQP-UHFFFAOYSA-N 1 2 237.307 0.161 20 30 BCEDLO CCS(=O)(=O)C[C@@H](C)[N@H+](C)CC#CCOC ZINC000677479599 488049407 /nfs/dbraw/zinc/04/94/07/488049407.db2.gz KKJYROQDZDNYPG-LLVKDONJSA-N 1 2 247.360 0.391 20 30 BCEDLO CCS(=O)(=O)C[C@@H](C)[N@@H+](C)CC#CCOC ZINC000677479599 488049412 /nfs/dbraw/zinc/04/94/12/488049412.db2.gz KKJYROQDZDNYPG-LLVKDONJSA-N 1 2 247.360 0.391 20 30 BCEDLO C=CCCS(=O)(=O)NCc1[nH]cc[nH+]1 ZINC000677601064 488083970 /nfs/dbraw/zinc/08/39/70/488083970.db2.gz ZMRIQZAMZMGQFV-UHFFFAOYSA-N 1 2 215.278 0.405 20 30 BCEDLO C=CCNC(=O)[C@H](C)N(C)Cc1[nH]cc[nH+]1 ZINC000677803017 488125877 /nfs/dbraw/zinc/12/58/77/488125877.db2.gz WEPJIDSPDZUNLC-VIFPVBQESA-N 1 2 222.292 0.532 20 30 BCEDLO 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C=C[C@@](C)(O)C(=O)N1CC(n2cc[nH+]c2)C1 ZINC000668759560 487493190 /nfs/dbraw/zinc/49/31/90/487493190.db2.gz JTKZJQAXUGWFMX-LLVKDONJSA-N 1 2 221.260 0.203 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@H+](CC)CC(=O)N(C)C ZINC000677884811 488147400 /nfs/dbraw/zinc/14/74/00/488147400.db2.gz UJWXHDRYKJKEAP-JTQLQIEISA-N 1 2 241.335 0.087 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@@H+](CC)CC(=O)N(C)C ZINC000677884811 488147403 /nfs/dbraw/zinc/14/74/03/488147403.db2.gz UJWXHDRYKJKEAP-JTQLQIEISA-N 1 2 241.335 0.087 20 30 BCEDLO COCC#CC[N@@H+]1CCC[C@@H]1c1nncn1C ZINC000678087457 488195055 /nfs/dbraw/zinc/19/50/55/488195055.db2.gz SVDZHRMVLKODJV-LLVKDONJSA-N 1 2 234.303 0.602 20 30 BCEDLO COCC#CC[N@H+]1CCC[C@@H]1c1nncn1C ZINC000678087457 488195058 /nfs/dbraw/zinc/19/50/58/488195058.db2.gz SVDZHRMVLKODJV-LLVKDONJSA-N 1 2 234.303 0.602 20 30 BCEDLO C=C[C@](C)(O)C(=O)N1CC(Oc2cc[nH+]cc2)C1 ZINC000668085301 488199801 /nfs/dbraw/zinc/19/98/01/488199801.db2.gz JRAZBEYGTJWRHD-ZDUSSCGKSA-N 1 2 248.282 0.608 20 30 BCEDLO C=CCOCCNC(=O)CCCn1cc[nH+]c1 ZINC000679518284 488356566 /nfs/dbraw/zinc/35/65/66/488356566.db2.gz RLKOBQLPZGBGCR-UHFFFAOYSA-N 1 2 237.303 0.982 20 30 BCEDLO C=C[C@@](C)(O)C(=O)Nc1cc[nH+]cc1C ZINC000668419595 491115410 /nfs/dbraw/zinc/11/54/10/491115410.db2.gz HQCJISRSPJAGJG-LLVKDONJSA-N 1 2 206.245 0.687 20 30 BCEDLO CC[C@H](C#N)C(=O)NCCc1cn(C)c[nH+]1 ZINC000313461355 491124932 /nfs/dbraw/zinc/12/49/32/491124932.db2.gz NVHRIXNVTCXFDO-SECBINFHSA-N 1 2 220.276 0.629 20 30 BCEDLO C[C@H](C#N)C(=O)N(C)CCCn1cc[nH+]c1 ZINC000488328884 534282047 /nfs/dbraw/zinc/28/20/47/534282047.db2.gz GOUJHGQKIBBZAS-SNVBAGLBSA-N 1 2 220.276 0.891 20 30 BCEDLO C=C(CC)C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)OC ZINC000358626893 534394480 /nfs/dbraw/zinc/39/44/80/534394480.db2.gz UFBXFZIBJCPFNU-JTQLQIEISA-N 1 2 240.303 0.316 20 30 BCEDLO C=C(CC)C[N@H+]1CCNC(=O)[C@@H]1CC(=O)OC ZINC000358626893 534394487 /nfs/dbraw/zinc/39/44/87/534394487.db2.gz UFBXFZIBJCPFNU-JTQLQIEISA-N 1 2 240.303 0.316 20 30 BCEDLO C=C(CC)C[N@@H+]1CCn2c(CO)nnc2C1 ZINC000358606273 534398641 /nfs/dbraw/zinc/39/86/41/534398641.db2.gz BZNHESJNKDRWHX-UHFFFAOYSA-N 1 2 222.292 0.552 20 30 BCEDLO C=C(CC)C[N@H+]1CCn2c(CO)nnc2C1 ZINC000358606273 534398647 /nfs/dbraw/zinc/39/86/47/534398647.db2.gz BZNHESJNKDRWHX-UHFFFAOYSA-N 1 2 222.292 0.552 20 30 BCEDLO C=C[C@@H](C)NC(=O)N[C@@H](C)C[NH+]1CCOCC1 ZINC000334046430 534489602 /nfs/dbraw/zinc/48/96/02/534489602.db2.gz CDDFMDAXGSJMOC-MNOVXSKESA-N 1 2 241.335 0.581 20 30 BCEDLO N#CCCCNC(=O)N[C@H]1CCn2cc[nH+]c2C1 ZINC000488517527 534606712 /nfs/dbraw/zinc/60/67/12/534606712.db2.gz NFNPTANPFHXGAZ-JTQLQIEISA-N 1 2 247.302 0.801 20 30 BCEDLO C=C[C@@](C)(O)CC(=O)NCc1[nH+]ccn1C ZINC000354300346 534628480 /nfs/dbraw/zinc/62/84/80/534628480.db2.gz CJCIWUAIVZBUPG-LLVKDONJSA-N 1 2 223.276 0.363 20 30 BCEDLO C=CCCCC(=O)N[C@@H]1C[NH2+][C@@H](C(=O)OC)C1 ZINC000365766507 534665447 /nfs/dbraw/zinc/66/54/47/534665447.db2.gz PJYSPALPAJOTOC-VHSXEESVSA-N 1 2 240.303 0.362 20 30 BCEDLO C=CCCCNC(=O)NCC[NH+]1CCOCC1 ZINC000280126987 534728236 /nfs/dbraw/zinc/72/82/36/534728236.db2.gz PYAYPHCPXONIHG-UHFFFAOYSA-N 1 2 241.335 0.584 20 30 BCEDLO C=CC[N@@H+]1CCO[C@H](Cn2nc(C)nc2C)C1 ZINC000357836786 534849579 /nfs/dbraw/zinc/84/95/79/534849579.db2.gz DTMISVKNLNTFBC-LBPRGKRZSA-N 1 2 236.319 0.782 20 30 BCEDLO C=CC[N@H+]1CCO[C@H](Cn2nc(C)nc2C)C1 ZINC000357836786 534849583 /nfs/dbraw/zinc/84/95/83/534849583.db2.gz DTMISVKNLNTFBC-LBPRGKRZSA-N 1 2 236.319 0.782 20 30 BCEDLO C#CC[NH+](CC#C)Cc1cccc(C(N)=O)c1 ZINC000174526388 526846681 /nfs/dbraw/zinc/84/66/81/526846681.db2.gz GQANJBVGCINEOX-UHFFFAOYSA-N 1 2 226.279 0.854 20 30 BCEDLO C#CC[NH+](CC#C)Cc1ncccc1O ZINC000491623007 526846694 /nfs/dbraw/zinc/84/66/94/526846694.db2.gz HNJIRHQAAPBXHQ-UHFFFAOYSA-N 1 2 200.241 0.856 20 30 BCEDLO C#C[C@@H](CC)NC(=O)N[C@H](C)Cn1cc[nH+]c1 ZINC000491765588 527238736 /nfs/dbraw/zinc/23/87/36/527238736.db2.gz CNFPGBZXINUSHX-MNOVXSKESA-N 1 2 234.303 0.983 20 30 BCEDLO C#C[C@H](C)[N@H+](C)Cn1cc([N+](=O)[O-])cn1 ZINC000491717467 527334116 /nfs/dbraw/zinc/33/41/16/527334116.db2.gz QTRPFEQSBFOTTM-QMMMGPOBSA-N 1 2 208.221 0.702 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)Cn1cc([N+](=O)[O-])cn1 ZINC000491717467 527334121 /nfs/dbraw/zinc/33/41/21/527334121.db2.gz QTRPFEQSBFOTTM-QMMMGPOBSA-N 1 2 208.221 0.702 20 30 BCEDLO CCN1CC[N@H+](CCCC#N)[C@@H](C)C1=O ZINC000361851298 535686529 /nfs/dbraw/zinc/68/65/29/535686529.db2.gz NPTDHTMJTSJXFU-JTQLQIEISA-N 1 2 209.293 0.843 20 30 BCEDLO CCN1CC[N@@H+](CCCC#N)[C@@H](C)C1=O ZINC000361851298 535686536 /nfs/dbraw/zinc/68/65/36/535686536.db2.gz NPTDHTMJTSJXFU-JTQLQIEISA-N 1 2 209.293 0.843 20 30 BCEDLO Cc1[nH+]cc(C=NN=c2cc[nH]n2C)n1C ZINC000853334787 588734235 /nfs/dbraw/zinc/73/42/35/588734235.db2.gz RIFCSTNYWDQXSM-UHFFFAOYSA-N 1 2 218.264 0.330 20 30 BCEDLO Cc1[nH+]cc(C=NN[C@@H]2CCCOC2)n1C ZINC000853335621 588734566 /nfs/dbraw/zinc/73/45/66/588734566.db2.gz CHWUVOQRHBWVJI-SNVBAGLBSA-N 1 2 222.292 0.831 20 30 BCEDLO OC[C@H]1CCCN1N=Cc1c[nH+]c2n1CCC2 ZINC000853357321 588737651 /nfs/dbraw/zinc/73/76/51/588737651.db2.gz DYQUEUJEWOAKAI-SNVBAGLBSA-N 1 2 234.303 0.620 20 30 BCEDLO O=C1C=C([NH2+]Nc2ccncc2F)[C@H]2CCCN12 ZINC000853401781 588741050 /nfs/dbraw/zinc/74/10/50/588741050.db2.gz CSVPYJGBTLUQGL-LLVKDONJSA-N 1 2 248.261 0.805 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)CON=CC2CC2)CC1 ZINC000853734891 588760233 /nfs/dbraw/zinc/76/02/33/588760233.db2.gz JWDWGXGIENGYHA-UHFFFAOYSA-N 1 2 249.314 0.176 20 30 BCEDLO C=CCONC(=O)N[C@H](C)c1[nH+]ccn1C ZINC000854117775 588775071 /nfs/dbraw/zinc/77/50/71/588775071.db2.gz IVSPBQMVEWIWJY-MRVPVSSYSA-N 1 2 224.264 0.898 20 30 BCEDLO C#CCO[C@H](C)C(=O)N(C)Cc1c[nH+]c[nH]1 ZINC000855134860 588822606 /nfs/dbraw/zinc/82/26/06/588822606.db2.gz BHHRUCYGUKQENI-SECBINFHSA-N 1 2 221.260 0.406 20 30 BCEDLO C#CCO[C@H](C)C(=O)N(C)Cc1c[nH]c[nH+]1 ZINC000855134860 588822607 /nfs/dbraw/zinc/82/26/07/588822607.db2.gz BHHRUCYGUKQENI-SECBINFHSA-N 1 2 221.260 0.406 20 30 BCEDLO C#C[C@H]1CCCCN1C(=O)Cc1c[nH+]cn1C ZINC000890653749 582493360 /nfs/dbraw/zinc/49/33/60/582493360.db2.gz QRIMQZNZGGWPPZ-NSHDSACASA-N 1 2 231.299 0.977 20 30 BCEDLO C=CC(C)(C)NC(=O)[C@@H]1C[N@H+](C)CCO1 ZINC000891269579 582649298 /nfs/dbraw/zinc/64/92/98/582649298.db2.gz LRBZMTCCDPBUBX-VIFPVBQESA-N 1 2 212.293 0.398 20 30 BCEDLO C=CC(C)(C)NC(=O)[C@@H]1C[N@@H+](C)CCO1 ZINC000891269579 582649302 /nfs/dbraw/zinc/64/93/02/582649302.db2.gz LRBZMTCCDPBUBX-VIFPVBQESA-N 1 2 212.293 0.398 20 30 BCEDLO C#CCNC(=O)NCC[N@H+]1C[C@@H](C)OC[C@@H]1C ZINC000849226544 582844548 /nfs/dbraw/zinc/84/45/48/582844548.db2.gz UTMKWQOAXBEDEO-WDEREUQCSA-N 1 2 239.319 0.028 20 30 BCEDLO C#CCNC(=O)NCC[N@@H+]1C[C@@H](C)OC[C@@H]1C ZINC000849226544 582844550 /nfs/dbraw/zinc/84/45/50/582844550.db2.gz UTMKWQOAXBEDEO-WDEREUQCSA-N 1 2 239.319 0.028 20 30 BCEDLO O=C(NO)[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000782173316 582869521 /nfs/dbraw/zinc/86/95/21/582869521.db2.gz ORIXWPUCIAPBFD-NSHDSACASA-N 1 2 236.271 0.393 20 30 BCEDLO O=C(NO)[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000782173316 582869522 /nfs/dbraw/zinc/86/95/22/582869522.db2.gz ORIXWPUCIAPBFD-NSHDSACASA-N 1 2 236.271 0.393 20 30 BCEDLO C#C[C@@](C)(CC)NC(=O)[C@H]1C[N@H+](C)CCO1 ZINC000854698306 583091144 /nfs/dbraw/zinc/09/11/44/583091144.db2.gz XBNMYCUXZRANGB-PWSUYJOCSA-N 1 2 224.304 0.235 20 30 BCEDLO C#C[C@@](C)(CC)NC(=O)[C@H]1C[N@@H+](C)CCO1 ZINC000854698306 583091147 /nfs/dbraw/zinc/09/11/47/583091147.db2.gz XBNMYCUXZRANGB-PWSUYJOCSA-N 1 2 224.304 0.235 20 30 BCEDLO Cc1n[nH]c(C[NH+]2CCN(CC#N)CC2)c1C ZINC000893993723 583267197 /nfs/dbraw/zinc/26/71/97/583267197.db2.gz TVELYCHJPZLSMF-UHFFFAOYSA-N 1 2 233.319 0.668 20 30 BCEDLO Cn1nc2c(c1C[NH2+]CCC#N)CCC2 ZINC000894084094 583295232 /nfs/dbraw/zinc/29/52/32/583295232.db2.gz QNEOYFSSDCRJCN-UHFFFAOYSA-N 1 2 204.277 0.912 20 30 BCEDLO C#CCOCCNC(=O)C(C)(C)c1c[nH]c[nH+]1 ZINC000857177864 588891802 /nfs/dbraw/zinc/89/18/02/588891802.db2.gz WKNCWFSNTLYMPA-UHFFFAOYSA-N 1 2 235.287 0.453 20 30 BCEDLO C#CC[C@@H]([NH2+]CCC[C@@H]1CCO1)C(=O)OC ZINC000877583357 583337297 /nfs/dbraw/zinc/33/72/97/583337297.db2.gz PLHPWXPNAJUGEJ-GHMZBOCLSA-N 1 2 225.288 0.710 20 30 BCEDLO C=CCNC(=O)NCC[N@@H+]1CCO[C@H](C)C1 ZINC000726256512 583343765 /nfs/dbraw/zinc/34/37/65/583343765.db2.gz OCUGEAAIFXNUJN-SNVBAGLBSA-N 1 2 227.308 0.192 20 30 BCEDLO C=CCNC(=O)NCC[N@H+]1CCO[C@H](C)C1 ZINC000726256512 583343767 /nfs/dbraw/zinc/34/37/67/583343767.db2.gz OCUGEAAIFXNUJN-SNVBAGLBSA-N 1 2 227.308 0.192 20 30 BCEDLO C=CC[C@H]([NH2+][C@H](CCO)C1CC1)C(=O)OC ZINC000878419152 583373581 /nfs/dbraw/zinc/37/35/81/583373581.db2.gz FLTANFWCNJWKEV-MNOVXSKESA-N 1 2 227.304 0.855 20 30 BCEDLO CCn1cc[nH+]c1[C@@H](C)NC(=O)C=NOC ZINC000857279577 588902656 /nfs/dbraw/zinc/90/26/56/588902656.db2.gz ARVKGUDCYKMKEU-MRVPVSSYSA-N 1 2 224.264 0.712 20 30 BCEDLO CC#CC[NH2+]Cc1cn(CCO[C@@H](C)C#N)nn1 ZINC000881324179 583551525 /nfs/dbraw/zinc/55/15/25/583551525.db2.gz UDKRIJZOJAYJRW-NSHDSACASA-N 1 2 247.302 0.320 20 30 BCEDLO C#CC[C@H](NCc1c(C)cc[nH+]c1N)C(=O)OC ZINC000894987620 583565259 /nfs/dbraw/zinc/56/52/59/583565259.db2.gz UZPNWWOWBJQCOE-NSHDSACASA-N 1 2 247.298 0.627 20 30 BCEDLO C#CC[C@@H](NCc1c(C)cc[nH+]c1N)C(=O)OC ZINC000894987619 583565308 /nfs/dbraw/zinc/56/53/08/583565308.db2.gz UZPNWWOWBJQCOE-LLVKDONJSA-N 1 2 247.298 0.627 20 30 BCEDLO CCc1nocc1C[NH2+][C@@H]1CCCN(O)C1=O ZINC000895159144 583608405 /nfs/dbraw/zinc/60/84/05/583608405.db2.gz SYKJXYCXBGAUAQ-SNVBAGLBSA-N 1 2 239.275 0.707 20 30 BCEDLO C#CCO[C@@H](C)C(=O)N[C@H]1CCn2c[nH+]cc2C1 ZINC000857942148 588924311 /nfs/dbraw/zinc/92/43/11/588924311.db2.gz UKBSIOUEOYSTHH-QWRGUYRKSA-N 1 2 247.298 0.352 20 30 BCEDLO C#CC1(O)CC[NH+](Cc2nccnc2OC)CC1 ZINC000895384347 583662776 /nfs/dbraw/zinc/66/27/76/583662776.db2.gz KTRWKNSKIRKVKE-UHFFFAOYSA-N 1 2 247.298 0.445 20 30 BCEDLO C=C(C)C[C@@H]([NH2+][C@@H](C)CCO)C(=O)OC ZINC000895755068 583720636 /nfs/dbraw/zinc/72/06/36/583720636.db2.gz WGAOHEJQDBZFKV-VHSXEESVSA-N 1 2 215.293 0.855 20 30 BCEDLO C#CCO[C@@H](C)C(=O)N[C@H]1CCn2c[nH+]cc21 ZINC000857977968 588926850 /nfs/dbraw/zinc/92/68/50/588926850.db2.gz KARJLLXJKPAAMW-UWVGGRQHSA-N 1 2 233.271 0.482 20 30 BCEDLO C=CCOCC(=O)N[C@@H]1CCn2c[nH+]cc21 ZINC000857987333 588929493 /nfs/dbraw/zinc/92/94/93/588929493.db2.gz UKRNITWHTBTWBK-SECBINFHSA-N 1 2 221.260 0.647 20 30 BCEDLO C#CCSCC(=O)NCc1c[nH+]c[nH]1 ZINC000896497934 583807179 /nfs/dbraw/zinc/80/71/79/583807179.db2.gz SLEYZMWNJIFMFL-UHFFFAOYSA-N 1 2 209.274 0.392 20 30 BCEDLO C#CCSCC(=O)NCc1c[nH]c[nH+]1 ZINC000896497934 583807180 /nfs/dbraw/zinc/80/71/80/583807180.db2.gz SLEYZMWNJIFMFL-UHFFFAOYSA-N 1 2 209.274 0.392 20 30 BCEDLO C[C@]1(C#N)CN(c2cc[nH+]cc2CO)CCO1 ZINC000896863225 583842038 /nfs/dbraw/zinc/84/20/38/583842038.db2.gz SPTYVCWADUNEMK-LBPRGKRZSA-N 1 2 233.271 0.693 20 30 BCEDLO Cc1noc(C)c1C[N@H+](C)CC(=O)NCC#N ZINC000728153296 583849410 /nfs/dbraw/zinc/84/94/10/583849410.db2.gz QRKOCGDDHPSXJA-UHFFFAOYSA-N 1 2 236.275 0.363 20 30 BCEDLO Cc1noc(C)c1C[N@@H+](C)CC(=O)NCC#N ZINC000728153296 583849411 /nfs/dbraw/zinc/84/94/11/583849411.db2.gz QRKOCGDDHPSXJA-UHFFFAOYSA-N 1 2 236.275 0.363 20 30 BCEDLO CONC(=O)C[NH2+]C1CCC(C#N)CC1 ZINC000896926310 583858739 /nfs/dbraw/zinc/85/87/39/583858739.db2.gz GPLBKPCHXDIJSZ-UHFFFAOYSA-N 1 2 211.265 0.336 20 30 BCEDLO C#CCN(CC#N)Cc1cc2c(c[nH+]1)OCCO2 ZINC000897164128 583887969 /nfs/dbraw/zinc/88/79/69/583887969.db2.gz IUZNNEZPYPMCSF-UHFFFAOYSA-N 1 2 243.266 0.812 20 30 BCEDLO CC#CCNC(=O)c1cc([C@H]2CCC[N@@H+]2C)n[nH]1 ZINC000897254351 583903676 /nfs/dbraw/zinc/90/36/76/583903676.db2.gz RISAFMQCXUSDKY-GFCCVEGCSA-N 1 2 246.314 0.930 20 30 BCEDLO CC#CCNC(=O)c1cc([C@H]2CCC[N@H+]2C)n[nH]1 ZINC000897254351 583903677 /nfs/dbraw/zinc/90/36/77/583903677.db2.gz RISAFMQCXUSDKY-GFCCVEGCSA-N 1 2 246.314 0.930 20 30 BCEDLO CC#CCNC(=O)c1cc([C@H]2CCC[N@@H+]2C)[nH]n1 ZINC000897254351 583903678 /nfs/dbraw/zinc/90/36/78/583903678.db2.gz RISAFMQCXUSDKY-GFCCVEGCSA-N 1 2 246.314 0.930 20 30 BCEDLO CC#CCNC(=O)c1cc([C@H]2CCC[N@H+]2C)[nH]n1 ZINC000897254351 583903679 /nfs/dbraw/zinc/90/36/79/583903679.db2.gz RISAFMQCXUSDKY-GFCCVEGCSA-N 1 2 246.314 0.930 20 30 BCEDLO CCCCCNC(=O)[C@H](C)O[NH+]=C(N)CCO ZINC000121311141 583914696 /nfs/dbraw/zinc/91/46/96/583914696.db2.gz YTHLAIIVPFFZGQ-VIFPVBQESA-N 1 2 245.323 0.353 20 30 BCEDLO C#Cc1ccc(C(=O)NCc2[nH+]ccn2C)cn1 ZINC000728865866 583932136 /nfs/dbraw/zinc/93/21/36/583932136.db2.gz JAAKLYGJZKTAGB-UHFFFAOYSA-N 1 2 240.266 0.726 20 30 BCEDLO C[N@@H+]1CC[C@H](C(=O)Nc2nc(C#N)c(C#N)[nH]2)C1 ZINC000729522045 584017453 /nfs/dbraw/zinc/01/74/53/584017453.db2.gz GHSICTJLMFWDHY-ZETCQYMHSA-N 1 2 244.258 0.043 20 30 BCEDLO C[N@H+]1CC[C@H](C(=O)Nc2nc(C#N)c(C#N)[nH]2)C1 ZINC000729522045 584017454 /nfs/dbraw/zinc/01/74/54/584017454.db2.gz GHSICTJLMFWDHY-ZETCQYMHSA-N 1 2 244.258 0.043 20 30 BCEDLO C#C[C@@H](CC)NC(=O)NC[C@@H]1COCC[N@@H+]1C ZINC000858394809 588950874 /nfs/dbraw/zinc/95/08/74/588950874.db2.gz ATFXAXNCBKLPPJ-WDEREUQCSA-N 1 2 239.319 0.028 20 30 BCEDLO C#C[C@@H](CC)NC(=O)NC[C@@H]1COCC[N@H+]1C ZINC000858394809 588950875 /nfs/dbraw/zinc/95/08/75/588950875.db2.gz ATFXAXNCBKLPPJ-WDEREUQCSA-N 1 2 239.319 0.028 20 30 BCEDLO C#CCONC(=O)c1cc([C@@H]2CCC[N@H+]2C)n[nH]1 ZINC000897812736 584047157 /nfs/dbraw/zinc/04/71/57/584047157.db2.gz XMSPHUDXKAOKSI-NSHDSACASA-N 1 2 248.286 0.471 20 30 BCEDLO C#CCONC(=O)c1cc([C@@H]2CCC[N@@H+]2C)n[nH]1 ZINC000897812736 584047159 /nfs/dbraw/zinc/04/71/59/584047159.db2.gz XMSPHUDXKAOKSI-NSHDSACASA-N 1 2 248.286 0.471 20 30 BCEDLO C#CCONC(=O)c1cc([C@@H]2CCC[N@H+]2C)[nH]n1 ZINC000897812736 584047160 /nfs/dbraw/zinc/04/71/60/584047160.db2.gz XMSPHUDXKAOKSI-NSHDSACASA-N 1 2 248.286 0.471 20 30 BCEDLO C#CCONC(=O)c1cc([C@@H]2CCC[N@@H+]2C)[nH]n1 ZINC000897812736 584047162 /nfs/dbraw/zinc/04/71/62/584047162.db2.gz XMSPHUDXKAOKSI-NSHDSACASA-N 1 2 248.286 0.471 20 30 BCEDLO C#CC1(O)C[NH+](C[C@@H](OC)[C@H](C)CC)C1 ZINC000898145391 584087173 /nfs/dbraw/zinc/08/71/73/584087173.db2.gz ZNTFADWQVQWFGG-GHMZBOCLSA-N 1 2 211.305 0.727 20 30 BCEDLO C#CC1(O)C[NH+](Cc2ccc(OCC)cc2O)C1 ZINC000898143868 584085848 /nfs/dbraw/zinc/08/58/48/584085848.db2.gz LHITXYQIHDXLGD-UHFFFAOYSA-N 1 2 247.294 0.971 20 30 BCEDLO C#CC1(O)C[NH+](Cc2cccc3n[nH]cc32)C1 ZINC000898144818 584086300 /nfs/dbraw/zinc/08/63/00/584086300.db2.gz NFKBDDBBUTUQKF-UHFFFAOYSA-N 1 2 227.267 0.743 20 30 BCEDLO C=CCOCC(=O)N[C@@H]1CCC[N@@H+](CCF)C1 ZINC000898491951 584139804 /nfs/dbraw/zinc/13/98/04/584139804.db2.gz PHKOWKVNKOYLIN-LLVKDONJSA-N 1 2 244.310 0.739 20 30 BCEDLO C=CCOCC(=O)N[C@@H]1CCC[N@H+](CCF)C1 ZINC000898491951 584139807 /nfs/dbraw/zinc/13/98/07/584139807.db2.gz PHKOWKVNKOYLIN-LLVKDONJSA-N 1 2 244.310 0.739 20 30 BCEDLO C#CCSCC(=O)N(C)Cc1c[nH+]c[nH]1 ZINC000898578362 584143517 /nfs/dbraw/zinc/14/35/17/584143517.db2.gz KJTQPNXYUOPGEO-UHFFFAOYSA-N 1 2 223.301 0.735 20 30 BCEDLO C#CCSCC(=O)N(C)Cc1c[nH]c[nH+]1 ZINC000898578362 584143520 /nfs/dbraw/zinc/14/35/20/584143520.db2.gz KJTQPNXYUOPGEO-UHFFFAOYSA-N 1 2 223.301 0.735 20 30 BCEDLO C=C1CN(C(=O)[C@@H]2C[C@H]2c2c[nH+]c[nH]2)C1 ZINC000898706278 584153495 /nfs/dbraw/zinc/15/34/95/584153495.db2.gz VWMLKKGHLCPYBN-RKDXNWHRSA-N 1 2 203.245 0.912 20 30 BCEDLO C=C1CN(C(=O)[C@@H]2C[C@H]2c2c[nH]c[nH+]2)C1 ZINC000898706278 584153496 /nfs/dbraw/zinc/15/34/96/584153496.db2.gz VWMLKKGHLCPYBN-RKDXNWHRSA-N 1 2 203.245 0.912 20 30 BCEDLO CCn1c[nH+]c(/C=C/C(=O)c2cnnn2C)c1 ZINC000899379317 584209400 /nfs/dbraw/zinc/20/94/00/584209400.db2.gz XEIQZXCGUXPQGB-SNAWJCMRSA-N 1 2 231.259 0.928 20 30 BCEDLO C=C1C[NH+](C[C@@H](O)C[C@@](C)(O)C2CC2)C1 ZINC000899900287 584249617 /nfs/dbraw/zinc/24/96/17/584249617.db2.gz NWSPOLUNOFVSCA-NWDGAFQWSA-N 1 2 211.305 0.770 20 30 BCEDLO C=C1C[NH+](C[C@@H](O)C[C@](C)(O)C2CC2)C1 ZINC000899900288 584249756 /nfs/dbraw/zinc/24/97/56/584249756.db2.gz NWSPOLUNOFVSCA-RYUDHWBXSA-N 1 2 211.305 0.770 20 30 BCEDLO C=C(C)C[C@H]1NC(=O)N(Cc2cn(C)c[nH+]2)C1=O ZINC000900157632 584280325 /nfs/dbraw/zinc/28/03/25/584280325.db2.gz LZXOPDMJJCPBQU-SNVBAGLBSA-N 1 2 248.286 0.807 20 30 BCEDLO C[C@H](NC(=O)C#CC1CC1)[C@@H]1CN(C)CC[N@@H+]1C ZINC000900809872 584355731 /nfs/dbraw/zinc/35/57/31/584355731.db2.gz FBFFLVPCGGOTAT-AAEUAGOBSA-N 1 2 249.358 0.150 20 30 BCEDLO C[C@H](NC(=O)C#CC1CC1)[C@@H]1CN(C)CC[N@H+]1C ZINC000900809872 584355732 /nfs/dbraw/zinc/35/57/32/584355732.db2.gz FBFFLVPCGGOTAT-AAEUAGOBSA-N 1 2 249.358 0.150 20 30 BCEDLO C#CCN(CC#CC)C(=O)Cc1c[nH+]c[nH]1 ZINC000900855340 584357939 /nfs/dbraw/zinc/35/79/39/584357939.db2.gz GMHRXADJTSJPTH-UHFFFAOYSA-N 1 2 215.256 0.437 20 30 BCEDLO CN(C)c1ncc(C=[NH+]Nc2ccnn2C)cn1 ZINC000901219613 584402974 /nfs/dbraw/zinc/40/29/74/584402974.db2.gz AFOAXLQVGGCGQH-UHFFFAOYSA-N 1 2 245.290 0.722 20 30 BCEDLO CCn1c[nH+]cc1C=NN[C@@H]1CCC[C@H]1O ZINC000901333011 584425651 /nfs/dbraw/zinc/42/56/51/584425651.db2.gz WJDUNXNGYKXNFC-GHMZBOCLSA-N 1 2 222.292 0.740 20 30 BCEDLO CCn1c[nH+]cc1/C=C\C(=O)c1cn(C)nn1 ZINC000901515237 584461662 /nfs/dbraw/zinc/46/16/62/584461662.db2.gz ADCRHADCODYWRN-PLNGDYQASA-N 1 2 231.259 0.928 20 30 BCEDLO C=C[C@H]([NH2+]CC1CC2(C1)OCCO2)C(=O)OC ZINC000901607557 584469457 /nfs/dbraw/zinc/46/94/57/584469457.db2.gz PIHJIHZHJUROQH-JTQLQIEISA-N 1 2 241.287 0.457 20 30 BCEDLO N#CC1CC[NH+](CN2CCOC2=O)CC1 ZINC000902090310 584524678 /nfs/dbraw/zinc/52/46/78/584524678.db2.gz QFTWWRAMZCTDFP-UHFFFAOYSA-N 1 2 209.249 0.632 20 30 BCEDLO C=CC[N@H+](CN1CCOC1=O)[C@@H](C)COC ZINC000902314058 584555708 /nfs/dbraw/zinc/55/57/08/584555708.db2.gz WXYZJNQOKHRMIK-JTQLQIEISA-N 1 2 228.292 0.919 20 30 BCEDLO C=CC[N@@H+](CN1CCOC1=O)[C@@H](C)COC ZINC000902314058 584555709 /nfs/dbraw/zinc/55/57/09/584555709.db2.gz WXYZJNQOKHRMIK-JTQLQIEISA-N 1 2 228.292 0.919 20 30 BCEDLO CCO[C@H]1CC[N@H+](Cn2cccc(C#N)c2=O)C1 ZINC000902528032 584632471 /nfs/dbraw/zinc/63/24/71/584632471.db2.gz OGZJMOHPTDLZBM-LBPRGKRZSA-N 1 2 247.298 0.788 20 30 BCEDLO CCO[C@H]1CC[N@@H+](Cn2cccc(C#N)c2=O)C1 ZINC000902528032 584632473 /nfs/dbraw/zinc/63/24/73/584632473.db2.gz OGZJMOHPTDLZBM-LBPRGKRZSA-N 1 2 247.298 0.788 20 30 BCEDLO C#CCCOC(=O)NCc1[nH+]ccn1C ZINC000859099147 589001681 /nfs/dbraw/zinc/00/16/81/589001681.db2.gz HCLXUVWWHAAWFT-UHFFFAOYSA-N 1 2 207.233 0.670 20 30 BCEDLO CO[C@H]1CC[C@@H]1[N@H+](C)Cn1cccc(C#N)c1=O ZINC000902639171 584649129 /nfs/dbraw/zinc/64/91/29/584649129.db2.gz OQHNXETXJLMGCR-RYUDHWBXSA-N 1 2 247.298 0.787 20 30 BCEDLO CO[C@H]1CC[C@@H]1[N@@H+](C)Cn1cccc(C#N)c1=O ZINC000902639171 584649131 /nfs/dbraw/zinc/64/91/31/584649131.db2.gz OQHNXETXJLMGCR-RYUDHWBXSA-N 1 2 247.298 0.787 20 30 BCEDLO C#CC[N@H+]1CCC[C@H](NC(=O)C(C)(F)F)C1 ZINC000902729327 584661904 /nfs/dbraw/zinc/66/19/04/584661904.db2.gz HIJKIBXGKSZHFV-VIFPVBQESA-N 1 2 230.258 0.855 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H](NC(=O)C(C)(F)F)C1 ZINC000902729327 584661905 /nfs/dbraw/zinc/66/19/05/584661905.db2.gz HIJKIBXGKSZHFV-VIFPVBQESA-N 1 2 230.258 0.855 20 30 BCEDLO C#CCCOC(=O)NCC[N@@H+]1CCO[C@@H](C)C1 ZINC000859121013 589005475 /nfs/dbraw/zinc/00/54/75/589005475.db2.gz PPDVEHTYWKJYIF-NSHDSACASA-N 1 2 240.303 0.457 20 30 BCEDLO C#CCCOC(=O)NCC[N@H+]1CCO[C@@H](C)C1 ZINC000859121013 589005477 /nfs/dbraw/zinc/00/54/77/589005477.db2.gz PPDVEHTYWKJYIF-NSHDSACASA-N 1 2 240.303 0.457 20 30 BCEDLO C=CCNC(=O)NC(=O)C[N@H+]1CCC[C@H](F)C1 ZINC000903002583 584716542 /nfs/dbraw/zinc/71/65/42/584716542.db2.gz DECMVUFETXFNLG-VIFPVBQESA-N 1 2 243.282 0.432 20 30 BCEDLO C=CCNC(=O)NC(=O)C[N@@H+]1CCC[C@H](F)C1 ZINC000903002583 584716544 /nfs/dbraw/zinc/71/65/44/584716544.db2.gz DECMVUFETXFNLG-VIFPVBQESA-N 1 2 243.282 0.432 20 30 BCEDLO C#CC[N@@H+](CC)Cc1cncc(OC)n1 ZINC000859156528 589011088 /nfs/dbraw/zinc/01/10/88/589011088.db2.gz RGBWLUOKOKXUAW-UHFFFAOYSA-N 1 2 205.261 0.940 20 30 BCEDLO C#CC[N@H+](CC)Cc1cncc(OC)n1 ZINC000859156528 589011090 /nfs/dbraw/zinc/01/10/90/589011090.db2.gz RGBWLUOKOKXUAW-UHFFFAOYSA-N 1 2 205.261 0.940 20 30 BCEDLO COCCCON=Cc1c[nH+]c(N)nc1N ZINC000842532585 584899149 /nfs/dbraw/zinc/89/91/49/584899149.db2.gz CAWIBSYHCPSHBI-UHFFFAOYSA-N 1 2 225.252 0.028 20 30 BCEDLO C#CCN(CC#C)C(=O)[C@@H]1C[C@H]1c1c[nH+]cn1C ZINC000829375664 584907184 /nfs/dbraw/zinc/90/71/84/584907184.db2.gz FNJHGTJCTCWXNR-VXGBXAGGSA-N 1 2 241.294 0.619 20 30 BCEDLO CN(C)c1ncc(C=[NH+]Nc2cncnc2)cn1 ZINC000814926896 584947024 /nfs/dbraw/zinc/94/70/24/584947024.db2.gz OSHOAKJAOXBOLK-UHFFFAOYSA-N 1 2 243.274 0.779 20 30 BCEDLO C#CCCNC(=O)N[C@H](C)C[NH+]1CCOCC1 ZINC000733340237 584947163 /nfs/dbraw/zinc/94/71/63/584947163.db2.gz XVFRPGBLNFQMLR-LLVKDONJSA-N 1 2 239.319 0.030 20 30 BCEDLO C#CCCNC(=O)NCC[N@@H+]1CCO[C@H](C)C1 ZINC000733644552 584951541 /nfs/dbraw/zinc/95/15/41/584951541.db2.gz BITRLOLBGYVQRB-LLVKDONJSA-N 1 2 239.319 0.030 20 30 BCEDLO C#CCCNC(=O)NCC[N@H+]1CCO[C@H](C)C1 ZINC000733644552 584951542 /nfs/dbraw/zinc/95/15/42/584951542.db2.gz BITRLOLBGYVQRB-LLVKDONJSA-N 1 2 239.319 0.030 20 30 BCEDLO NC(=O)CON=Cc1ccc(-n2cc[nH+]c2)cc1 ZINC000771572334 585005182 /nfs/dbraw/zinc/00/51/82/585005182.db2.gz QVEGWGSUTMVOLG-UHFFFAOYSA-N 1 2 244.254 0.708 20 30 BCEDLO C#C[C@H]1COCCN1C(=O)CCCn1cc[nH+]c1 ZINC000838271355 585051729 /nfs/dbraw/zinc/05/17/29/585051729.db2.gz ROVLHIPKMDXDJF-LBPRGKRZSA-N 1 2 247.298 0.524 20 30 BCEDLO C#CC[C@H]([NH2+][C@H](C)CCn1cccn1)C(=O)OC ZINC000839168215 585095878 /nfs/dbraw/zinc/09/58/78/585095878.db2.gz IYAVBBXVNHSNJH-NEPJUHHUSA-N 1 2 249.314 0.816 20 30 BCEDLO C#CC[C@@H]([NH2+]C1CC(OCC)C1)C(=O)OC ZINC000839169497 585095956 /nfs/dbraw/zinc/09/59/56/585095956.db2.gz SQDISIUKFDUWNU-VQXHTEKXSA-N 1 2 225.288 0.708 20 30 BCEDLO C#CC[C@H]([NH2+][C@H](C)[C@H]1CCCOC1)C(=O)OC ZINC000839169329 585096038 /nfs/dbraw/zinc/09/60/38/585096038.db2.gz RLVWMNBOGWXMTJ-WOPDTQHZSA-N 1 2 239.315 0.956 20 30 BCEDLO C#CC[C@H]([NH2+]CCSCC)C(=O)OC ZINC000839170370 585096520 /nfs/dbraw/zinc/09/65/20/585096520.db2.gz ZXZHDCSKAIFZQP-VIFPVBQESA-N 1 2 215.318 0.894 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CCCN1CCOC1=O ZINC000839196499 585098756 /nfs/dbraw/zinc/09/87/56/585098756.db2.gz IPGZQMPLIQQSEI-NSHDSACASA-N 1 2 238.287 0.163 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CCCN1CCOC1=O ZINC000839196499 585098757 /nfs/dbraw/zinc/09/87/57/585098757.db2.gz IPGZQMPLIQQSEI-NSHDSACASA-N 1 2 238.287 0.163 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CCC(=O)C(C)C ZINC000839197482 585098834 /nfs/dbraw/zinc/09/88/34/585098834.db2.gz BSSGWTPRHAGEAW-LLVKDONJSA-N 1 2 209.289 0.936 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CCC(=O)C(C)C ZINC000839197482 585098835 /nfs/dbraw/zinc/09/88/35/585098835.db2.gz BSSGWTPRHAGEAW-LLVKDONJSA-N 1 2 209.289 0.936 20 30 BCEDLO CCOC(=O)[C@H]1C[N@@H+]([C@H](C)CCC#N)CCO1 ZINC000839494825 585105361 /nfs/dbraw/zinc/10/53/61/585105361.db2.gz NXXHRYPZPPNBMA-GHMZBOCLSA-N 1 2 240.303 0.943 20 30 BCEDLO CCOC(=O)[C@H]1C[N@H+]([C@H](C)CCC#N)CCO1 ZINC000839494825 585105362 /nfs/dbraw/zinc/10/53/62/585105362.db2.gz NXXHRYPZPPNBMA-GHMZBOCLSA-N 1 2 240.303 0.943 20 30 BCEDLO C=CCNC(=O)COC(=O)[C@@H]1CCCC[N@H+]1C ZINC000741145307 585110230 /nfs/dbraw/zinc/11/02/30/585110230.db2.gz RHEGRNRBRVZEON-JTQLQIEISA-N 1 2 240.303 0.316 20 30 BCEDLO C=CCNC(=O)COC(=O)[C@@H]1CCCC[N@@H+]1C ZINC000741145307 585110231 /nfs/dbraw/zinc/11/02/31/585110231.db2.gz RHEGRNRBRVZEON-JTQLQIEISA-N 1 2 240.303 0.316 20 30 BCEDLO CCOC(=O)[C@@H]1C[N@H+](CCCC#N)CCO1 ZINC000741245990 585111493 /nfs/dbraw/zinc/11/14/93/585111493.db2.gz CHPLTGBHKUCQSJ-JTQLQIEISA-N 1 2 226.276 0.554 20 30 BCEDLO CCOC(=O)[C@@H]1C[N@@H+](CCCC#N)CCO1 ZINC000741245990 585111494 /nfs/dbraw/zinc/11/14/94/585111494.db2.gz CHPLTGBHKUCQSJ-JTQLQIEISA-N 1 2 226.276 0.554 20 30 BCEDLO C#CC[N@H+]1CCC[C@@H](NS(=O)(=O)CC)C1 ZINC000742595565 585128660 /nfs/dbraw/zinc/12/86/60/585128660.db2.gz NZQLTTZEISHPOH-SNVBAGLBSA-N 1 2 230.333 0.023 20 30 BCEDLO C#CC[N@@H+]1CCC[C@@H](NS(=O)(=O)CC)C1 ZINC000742595565 585128661 /nfs/dbraw/zinc/12/86/61/585128661.db2.gz NZQLTTZEISHPOH-SNVBAGLBSA-N 1 2 230.333 0.023 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@H](CC)OCC)CC1 ZINC000744419163 585150463 /nfs/dbraw/zinc/15/04/63/585150463.db2.gz OEFWEFPQFFWXNL-LBPRGKRZSA-N 1 2 238.331 0.579 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NCC1(O)CCC1 ZINC000746283997 585166969 /nfs/dbraw/zinc/16/69/69/585166969.db2.gz BJEIKRCWFBKCAR-NSHDSACASA-N 1 2 236.315 0.115 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NCC1(O)CCC1 ZINC000746283997 585166970 /nfs/dbraw/zinc/16/69/70/585166970.db2.gz BJEIKRCWFBKCAR-NSHDSACASA-N 1 2 236.315 0.115 20 30 BCEDLO C#CCNC(=O)C[N@H+]1CCN(C)C[C@H]1C(C)C ZINC000746462012 585168463 /nfs/dbraw/zinc/16/84/63/585168463.db2.gz JWQQDSORMIGBGN-LBPRGKRZSA-N 1 2 237.347 0.008 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1CCN(C)C[C@H]1C(C)C ZINC000746462012 585168464 /nfs/dbraw/zinc/16/84/64/585168464.db2.gz JWQQDSORMIGBGN-LBPRGKRZSA-N 1 2 237.347 0.008 20 30 BCEDLO C[C@H](C#N)OCCO[NH+]=C(N)[C@H]1CCCO1 ZINC000789609281 585172956 /nfs/dbraw/zinc/17/29/56/585172956.db2.gz MQQIDOSJTGMVTL-RKDXNWHRSA-N 1 2 227.264 0.593 20 30 BCEDLO C#Cc1ccc(C(=O)NCc2c[nH+]c[nH]2)cn1 ZINC000748322198 585190539 /nfs/dbraw/zinc/19/05/39/585190539.db2.gz VLFAPGMNJHAYFE-UHFFFAOYSA-N 1 2 226.239 0.716 20 30 BCEDLO C#Cc1ccc(C(=O)NCc2c[nH]c[nH+]2)cn1 ZINC000748322198 585190540 /nfs/dbraw/zinc/19/05/40/585190540.db2.gz VLFAPGMNJHAYFE-UHFFFAOYSA-N 1 2 226.239 0.716 20 30 BCEDLO N#CCCNC(=O)C[N@@H+]1CCOCC12CCC2 ZINC000749546848 585203669 /nfs/dbraw/zinc/20/36/69/585203669.db2.gz PWDBDBYDDUSQDL-UHFFFAOYSA-N 1 2 237.303 0.271 20 30 BCEDLO N#CCCNC(=O)C[N@H+]1CCOCC12CCC2 ZINC000749546848 585203670 /nfs/dbraw/zinc/20/36/70/585203670.db2.gz PWDBDBYDDUSQDL-UHFFFAOYSA-N 1 2 237.303 0.271 20 30 BCEDLO COC(=O)[C@@H](C[C@@H]1CCCO1)[NH2+]CCCC#N ZINC000886942511 585205274 /nfs/dbraw/zinc/20/52/74/585205274.db2.gz WGVOHWHRUYRFSW-WDEREUQCSA-N 1 2 240.303 0.990 20 30 BCEDLO C#CCCNC(=O)[C@@H]1CCn2c[nH+]cc2C1 ZINC000750880007 585220925 /nfs/dbraw/zinc/22/09/25/585220925.db2.gz NYXNLMCRQFFQDU-SNVBAGLBSA-N 1 2 217.272 0.585 20 30 BCEDLO Cc1cc(=O)[nH]c(N=NC2C[N@@H+](C)C[C@H]2C)n1 ZINC000752158465 585242847 /nfs/dbraw/zinc/24/28/47/585242847.db2.gz YWLYFTXPZZBPJH-SSDOTTSWSA-N 1 2 235.291 0.840 20 30 BCEDLO Cc1cc(=O)[nH]c(N=NC2C[N@H+](C)C[C@H]2C)n1 ZINC000752158465 585242848 /nfs/dbraw/zinc/24/28/48/585242848.db2.gz YWLYFTXPZZBPJH-SSDOTTSWSA-N 1 2 235.291 0.840 20 30 BCEDLO Cc1cc(=O)nc(NN=C2C[N@@H+](C)C[C@H]2C)[nH]1 ZINC000752158465 585242849 /nfs/dbraw/zinc/24/28/49/585242849.db2.gz YWLYFTXPZZBPJH-SSDOTTSWSA-N 1 2 235.291 0.840 20 30 BCEDLO Cc1cc(=O)nc(NN=C2C[N@H+](C)C[C@H]2C)[nH]1 ZINC000752158465 585242850 /nfs/dbraw/zinc/24/28/50/585242850.db2.gz YWLYFTXPZZBPJH-SSDOTTSWSA-N 1 2 235.291 0.840 20 30 BCEDLO C[C@H]1COC(C)(C)C[N@@H+]1CC(=O)NCCC#N ZINC000753833773 585270471 /nfs/dbraw/zinc/27/04/71/585270471.db2.gz JZSRWBQVHQGQKF-JTQLQIEISA-N 1 2 239.319 0.516 20 30 BCEDLO C[C@H]1COC(C)(C)C[N@H+]1CC(=O)NCCC#N ZINC000753833773 585270472 /nfs/dbraw/zinc/27/04/72/585270472.db2.gz JZSRWBQVHQGQKF-JTQLQIEISA-N 1 2 239.319 0.516 20 30 BCEDLO C#CC(=O)NCc1[nH+]cc(C)c(OC)c1C ZINC000753985464 585274063 /nfs/dbraw/zinc/27/40/63/585274063.db2.gz HVACNSREQWOPCD-UHFFFAOYSA-N 1 2 218.256 0.956 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)Cc2ccc(C)o2)CC1 ZINC000754025487 585275714 /nfs/dbraw/zinc/27/57/14/585275714.db2.gz UEJWCOPJOJZBEK-UHFFFAOYSA-N 1 2 246.310 0.908 20 30 BCEDLO C#CC(=O)N1CCN(C2=[NH+]C[C@@H](C)S2)CC1 ZINC000754058422 585276620 /nfs/dbraw/zinc/27/66/20/585276620.db2.gz ISJWPFOFEBIPMZ-SECBINFHSA-N 1 2 237.328 0.255 20 30 BCEDLO C#C[C@@H](CC)NC(=O)[C@@H]1CCc2[nH+]ccn2C1 ZINC000754366844 585283268 /nfs/dbraw/zinc/28/32/68/585283268.db2.gz MGIMDTDPLLXKJL-MNOVXSKESA-N 1 2 231.299 0.974 20 30 BCEDLO C#C[C@H](CC)NC(=O)[C@H]1CCc2[nH+]ccn2C1 ZINC000754366849 585283353 /nfs/dbraw/zinc/28/33/53/585283353.db2.gz MGIMDTDPLLXKJL-WDEREUQCSA-N 1 2 231.299 0.974 20 30 BCEDLO Cn1c[nH+]cc1C=NNC(=S)NC1CC1 ZINC000755522968 585301440 /nfs/dbraw/zinc/30/14/40/585301440.db2.gz ATUBDWIQBOXRMN-UHFFFAOYSA-N 1 2 223.305 0.381 20 30 BCEDLO Cc1[nH+]c[nH]c1CN=Nc1cnccn1 ZINC000755635406 585303108 /nfs/dbraw/zinc/30/31/08/585303108.db2.gz YEXAUXJCWAOPRU-UHFFFAOYSA-N 1 2 202.221 0.954 20 30 BCEDLO COc1ccnc(N=NCc2c[nH+]c[nH]2)n1 ZINC000755640187 585303132 /nfs/dbraw/zinc/30/31/32/585303132.db2.gz LSFKKMMNMHHUEM-UHFFFAOYSA-N 1 2 218.220 0.654 20 30 BCEDLO COc1ccnc(N=NCc2c[nH]c[nH+]2)n1 ZINC000755640187 585303133 /nfs/dbraw/zinc/30/31/33/585303133.db2.gz LSFKKMMNMHHUEM-UHFFFAOYSA-N 1 2 218.220 0.654 20 30 BCEDLO c1nc2c(ncnc2N=NCc2c[nH]c[nH+]2)[nH]1 ZINC000755662778 585303819 /nfs/dbraw/zinc/30/38/19/585303819.db2.gz UJZMBWLDDZMNSB-UHFFFAOYSA-N 1 2 228.219 0.522 20 30 BCEDLO Cn1c[nH+]cc1C=NNC1CCOCC1 ZINC000755769942 585306613 /nfs/dbraw/zinc/30/66/13/585306613.db2.gz REWKICGJMYMFKS-UHFFFAOYSA-N 1 2 208.265 0.523 20 30 BCEDLO C#CCOCCC(=O)NC[C@H](C)Cn1cc[nH+]c1 ZINC000755916349 585310225 /nfs/dbraw/zinc/31/02/25/585310225.db2.gz SNTSLEMVVDXZRH-LBPRGKRZSA-N 1 2 249.314 0.675 20 30 BCEDLO C#CCOCCC(=O)NC[C@@H](C)Cn1cc[nH+]c1 ZINC000755916348 585310373 /nfs/dbraw/zinc/31/03/73/585310373.db2.gz SNTSLEMVVDXZRH-GFCCVEGCSA-N 1 2 249.314 0.675 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1CCO[C@@H](C2CCC2)C1 ZINC000839621511 585332501 /nfs/dbraw/zinc/33/25/01/585332501.db2.gz ATGPFBULSYXDOQ-GFCCVEGCSA-N 1 2 236.315 0.237 20 30 BCEDLO C#CCNC(=O)C[N@H+]1CCO[C@@H](C2CCC2)C1 ZINC000839621511 585332502 /nfs/dbraw/zinc/33/25/02/585332502.db2.gz ATGPFBULSYXDOQ-GFCCVEGCSA-N 1 2 236.315 0.237 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@H](C)COC)CC1 ZINC000103534961 585335391 /nfs/dbraw/zinc/33/53/91/585335391.db2.gz LEAIKVMWPYSXQQ-LLVKDONJSA-N 1 2 224.304 0.046 20 30 BCEDLO C[N@H+](Cn1cccc(C#N)c1=O)C1CC1 ZINC000758202912 585351873 /nfs/dbraw/zinc/35/18/73/585351873.db2.gz BGVAGNNYABJCBC-UHFFFAOYSA-N 1 2 203.245 0.772 20 30 BCEDLO C[N@@H+](Cn1cccc(C#N)c1=O)C1CC1 ZINC000758202912 585351874 /nfs/dbraw/zinc/35/18/74/585351874.db2.gz BGVAGNNYABJCBC-UHFFFAOYSA-N 1 2 203.245 0.772 20 30 BCEDLO C[C@H]1COCC[N@H+](Cn2cccc(C#N)c2=O)C1 ZINC000758243241 585352741 /nfs/dbraw/zinc/35/27/41/585352741.db2.gz OJRXPRVCKCVYDL-LLVKDONJSA-N 1 2 247.298 0.646 20 30 BCEDLO C[C@H]1COCC[N@@H+](Cn2cccc(C#N)c2=O)C1 ZINC000758243241 585352742 /nfs/dbraw/zinc/35/27/42/585352742.db2.gz OJRXPRVCKCVYDL-LLVKDONJSA-N 1 2 247.298 0.646 20 30 BCEDLO COC(C[N@H+](CCCO)CC1(C#N)CC1)OC ZINC000759868569 585381526 /nfs/dbraw/zinc/38/15/26/585381526.db2.gz DWMLNFQEAWGJFU-UHFFFAOYSA-N 1 2 242.319 0.593 20 30 BCEDLO COC(C[N@@H+](CCCO)CC1(C#N)CC1)OC ZINC000759868569 585381527 /nfs/dbraw/zinc/38/15/27/585381527.db2.gz DWMLNFQEAWGJFU-UHFFFAOYSA-N 1 2 242.319 0.593 20 30 BCEDLO Fc1cnc(N=NCc2[nH]cc[nH+]2)nc1 ZINC000760255028 585387738 /nfs/dbraw/zinc/38/77/38/585387738.db2.gz QCOZKRHOKCZOBQ-UHFFFAOYSA-N 1 2 206.184 0.785 20 30 BCEDLO C#CCC[N@H+]1CCSC[C@@H]1C(=O)OCC ZINC000760821550 585397929 /nfs/dbraw/zinc/39/79/29/585397929.db2.gz UTZIBHUBWWDMIK-SNVBAGLBSA-N 1 2 227.329 0.990 20 30 BCEDLO C#CCC[N@@H+]1CCSC[C@@H]1C(=O)OCC ZINC000760821550 585397930 /nfs/dbraw/zinc/39/79/30/585397930.db2.gz UTZIBHUBWWDMIK-SNVBAGLBSA-N 1 2 227.329 0.990 20 30 BCEDLO COc1nccnc1N=NCc1c[nH+]cn1C ZINC000763411285 585447865 /nfs/dbraw/zinc/44/78/65/585447865.db2.gz GUFBZSMZPPEOFF-UHFFFAOYSA-N 1 2 232.247 0.665 20 30 BCEDLO CC[C@H](O[NH+]=C(N)c1ccc(F)cc1)C(N)=O ZINC000763423863 585448242 /nfs/dbraw/zinc/44/82/42/585448242.db2.gz MMTUZQMJABYOFD-VIFPVBQESA-N 1 2 239.250 0.727 20 30 BCEDLO C#CC[N@@H+](CCS(=O)(=O)CC)C1CC1 ZINC000763950498 585457618 /nfs/dbraw/zinc/45/76/18/585457618.db2.gz WJEHFVYJEPREBC-UHFFFAOYSA-N 1 2 215.318 0.519 20 30 BCEDLO C#CC[N@H+](CCS(=O)(=O)CC)C1CC1 ZINC000763950498 585457619 /nfs/dbraw/zinc/45/76/19/585457619.db2.gz WJEHFVYJEPREBC-UHFFFAOYSA-N 1 2 215.318 0.519 20 30 BCEDLO C#CC[N@@H+](CC(=O)Nc1ccon1)C1CC1 ZINC000763949738 585457718 /nfs/dbraw/zinc/45/77/18/585457718.db2.gz GRPXDSJQCQWXRL-UHFFFAOYSA-N 1 2 219.244 0.711 20 30 BCEDLO C#CC[N@H+](CC(=O)Nc1ccon1)C1CC1 ZINC000763949738 585457719 /nfs/dbraw/zinc/45/77/19/585457719.db2.gz GRPXDSJQCQWXRL-UHFFFAOYSA-N 1 2 219.244 0.711 20 30 BCEDLO C#CCC[N@@H+](C)[C@@H](COCC)C(=O)OC ZINC000764346558 585463937 /nfs/dbraw/zinc/46/39/37/585463937.db2.gz VAPYYVKEFBIYDH-JTQLQIEISA-N 1 2 213.277 0.520 20 30 BCEDLO C#CCC[N@H+](C)[C@@H](COCC)C(=O)OC ZINC000764346558 585463938 /nfs/dbraw/zinc/46/39/38/585463938.db2.gz VAPYYVKEFBIYDH-JTQLQIEISA-N 1 2 213.277 0.520 20 30 BCEDLO C[C@@H]1C[N@@H+](C2CC2)CC1=NNS(C)(=O)=O ZINC000764699349 585471123 /nfs/dbraw/zinc/47/11/23/585471123.db2.gz FJUBLMALTSTZJT-SSDOTTSWSA-N 1 2 231.321 0.006 20 30 BCEDLO C[C@@H]1OCC[N@H+](CC(=O)NCCC#N)[C@H]1C ZINC000766107392 585497432 /nfs/dbraw/zinc/49/74/32/585497432.db2.gz BUIPWXGTPFWPAD-UWVGGRQHSA-N 1 2 225.292 0.125 20 30 BCEDLO C[C@@H]1OCC[N@@H+](CC(=O)NCCC#N)[C@H]1C ZINC000766107392 585497433 /nfs/dbraw/zinc/49/74/33/585497433.db2.gz BUIPWXGTPFWPAD-UWVGGRQHSA-N 1 2 225.292 0.125 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1CCOC2(CCCC2)C1 ZINC000766124604 585497860 /nfs/dbraw/zinc/49/78/60/585497860.db2.gz YZXQZJVNOQHMRB-UHFFFAOYSA-N 1 2 236.315 0.381 20 30 BCEDLO C#CCNC(=O)C[N@H+]1CCOC2(CCCC2)C1 ZINC000766124604 585497861 /nfs/dbraw/zinc/49/78/61/585497861.db2.gz YZXQZJVNOQHMRB-UHFFFAOYSA-N 1 2 236.315 0.381 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)CN1C[C@]2(CCOC2)CC1=O ZINC000766665281 585504658 /nfs/dbraw/zinc/50/46/58/585504658.db2.gz XCFIQPZDSWIZBV-YPMHNXCESA-N 1 2 236.315 0.536 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)CN1C[C@]2(CCOC2)CC1=O ZINC000766665281 585504659 /nfs/dbraw/zinc/50/46/59/585504659.db2.gz XCFIQPZDSWIZBV-YPMHNXCESA-N 1 2 236.315 0.536 20 30 BCEDLO C=C(C)[C@H](CO)[N@H+](CC)CCS(C)(=O)=O ZINC000767120876 585514506 /nfs/dbraw/zinc/51/45/06/585514506.db2.gz WQYNUYQJFKQSJO-JTQLQIEISA-N 1 2 235.349 0.290 20 30 BCEDLO C=C(C)[C@H](CO)[N@@H+](CC)CCS(C)(=O)=O ZINC000767120876 585514507 /nfs/dbraw/zinc/51/45/07/585514507.db2.gz WQYNUYQJFKQSJO-JTQLQIEISA-N 1 2 235.349 0.290 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)c2cc(C)sn2)CC1 ZINC000767923317 585528506 /nfs/dbraw/zinc/52/85/06/585528506.db2.gz YTGPFAVZENHNSL-UHFFFAOYSA-N 1 2 249.339 0.843 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N(C)CCC(C)=O ZINC000768346080 585536580 /nfs/dbraw/zinc/53/65/80/585536580.db2.gz FPVDDDDXXDJFQG-LBPRGKRZSA-N 1 2 236.315 0.522 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N(C)CCC(C)=O ZINC000768346080 585536581 /nfs/dbraw/zinc/53/65/81/585536581.db2.gz FPVDDDDXXDJFQG-LBPRGKRZSA-N 1 2 236.315 0.522 20 30 BCEDLO C#CC(=O)N1CCC[C@@H](c2[nH+]ccn2C)C1 ZINC000769751273 585562814 /nfs/dbraw/zinc/56/28/14/585562814.db2.gz AGSDFWWWNNQDMZ-SNVBAGLBSA-N 1 2 217.272 0.759 20 30 BCEDLO C=CCNC(=S)N[C@@H](C)[C@H]1C[N@H+](C)CCO1 ZINC000769791006 585563680 /nfs/dbraw/zinc/56/36/80/585563680.db2.gz DXVQXJIFYGLWMU-VHSXEESVSA-N 1 2 243.376 0.356 20 30 BCEDLO C=CCNC(=S)N[C@@H](C)[C@H]1C[N@@H+](C)CCO1 ZINC000769791006 585563681 /nfs/dbraw/zinc/56/36/81/585563681.db2.gz DXVQXJIFYGLWMU-VHSXEESVSA-N 1 2 243.376 0.356 20 30 BCEDLO O=C1CN(N=Cc2cccc3[nH+]ccn32)C(=O)N1 ZINC000771096797 585590254 /nfs/dbraw/zinc/59/02/54/585590254.db2.gz HARQCWMPAPBLJE-UHFFFAOYSA-N 1 2 243.226 0.220 20 30 BCEDLO CC#CCOC(=O)[C@@H]1C[N@H+](CC)CCO1 ZINC000805468446 585620499 /nfs/dbraw/zinc/62/04/99/585620499.db2.gz HCHRWGHTYMYZGM-JTQLQIEISA-N 1 2 211.261 0.274 20 30 BCEDLO CC#CCOC(=O)[C@@H]1C[N@@H+](CC)CCO1 ZINC000805468446 585620500 /nfs/dbraw/zinc/62/05/00/585620500.db2.gz HCHRWGHTYMYZGM-JTQLQIEISA-N 1 2 211.261 0.274 20 30 BCEDLO CC[C@H](C#N)OC(=O)[C@H]1C[N@H+](CC)CCO1 ZINC000805473694 585626276 /nfs/dbraw/zinc/62/62/76/585626276.db2.gz XPNYSHOYXXEZAY-NXEZZACHSA-N 1 2 226.276 0.552 20 30 BCEDLO CC[C@H](C#N)OC(=O)[C@H]1C[N@@H+](CC)CCO1 ZINC000805473694 585626277 /nfs/dbraw/zinc/62/62/77/585626277.db2.gz XPNYSHOYXXEZAY-NXEZZACHSA-N 1 2 226.276 0.552 20 30 BCEDLO CC[C@@H](C#N)OC(=O)[C@H]1C[N@H+](CC)CCO1 ZINC000805473697 585626370 /nfs/dbraw/zinc/62/63/70/585626370.db2.gz XPNYSHOYXXEZAY-VHSXEESVSA-N 1 2 226.276 0.552 20 30 BCEDLO CC[C@@H](C#N)OC(=O)[C@H]1C[N@@H+](CC)CCO1 ZINC000805473697 585626371 /nfs/dbraw/zinc/62/63/71/585626371.db2.gz XPNYSHOYXXEZAY-VHSXEESVSA-N 1 2 226.276 0.552 20 30 BCEDLO CC[N@@H+]1CCO[C@@H](C(=O)OCC2(C#N)CC2)C1 ZINC000805477077 585630760 /nfs/dbraw/zinc/63/07/60/585630760.db2.gz FSKIDNZRNDBBFN-SNVBAGLBSA-N 1 2 238.287 0.554 20 30 BCEDLO CC[N@H+]1CCO[C@@H](C(=O)OCC2(C#N)CC2)C1 ZINC000805477077 585630761 /nfs/dbraw/zinc/63/07/61/585630761.db2.gz FSKIDNZRNDBBFN-SNVBAGLBSA-N 1 2 238.287 0.554 20 30 BCEDLO C=C(CC)CN1CC[NH+](CC[S@@](C)=O)CC1 ZINC000773450332 585637070 /nfs/dbraw/zinc/63/70/70/585637070.db2.gz UWBBQYUXQJCGJE-MRXNPFEDSA-N 1 2 244.404 0.949 20 30 BCEDLO C=C(CC)C[NH+]1CCN(CC[S@@](C)=O)CC1 ZINC000773450332 585637071 /nfs/dbraw/zinc/63/70/71/585637071.db2.gz UWBBQYUXQJCGJE-MRXNPFEDSA-N 1 2 244.404 0.949 20 30 BCEDLO CON=CC(=O)NCCCn1cc[nH+]c1 ZINC000773689381 585642350 /nfs/dbraw/zinc/64/23/50/585642350.db2.gz CRFFAJFHPJOWDL-UHFFFAOYSA-N 1 2 210.237 0.022 20 30 BCEDLO C#C[C@@H](C)[NH2+][C@@H](C(N)=O)c1ccc(C#N)cc1 ZINC000774479646 585660244 /nfs/dbraw/zinc/66/02/44/585660244.db2.gz ROADBDAYIRJPDN-BXKDBHETSA-N 1 2 227.267 0.696 20 30 BCEDLO C=C(C)CCN1CC[NH+](CC[S@](C)=O)CC1 ZINC000775633455 585682128 /nfs/dbraw/zinc/68/21/28/585682128.db2.gz TTWAMVRCFCPHDE-INIZCTEOSA-N 1 2 244.404 0.949 20 30 BCEDLO COCC#CCO[NH+]=C(N)c1ccc(OC)cc1 ZINC000775682225 585683058 /nfs/dbraw/zinc/68/30/58/585683058.db2.gz USPLNHCRPXVBLW-UHFFFAOYSA-N 1 2 248.282 0.982 20 30 BCEDLO C#C[C@H]([NH2+]Cc1nnc(CC)[nH]1)[C@H]1CCCO1 ZINC000775790606 585684919 /nfs/dbraw/zinc/68/49/19/585684919.db2.gz QIZYKWXLKMWLIN-VHSXEESVSA-N 1 2 234.303 0.638 20 30 BCEDLO N#C[C@H](NC(=O)[C@@H]1CCc2[nH+]ccn2C1)C1CC1 ZINC000776649663 585702891 /nfs/dbraw/zinc/70/28/91/585702891.db2.gz JRLGVMTUOKOBFN-MNOVXSKESA-N 1 2 244.298 0.864 20 30 BCEDLO C=CC[N@@H+](C)CN1C[C@@]2(CCOC2)CC1=O ZINC000777548140 585714997 /nfs/dbraw/zinc/71/49/97/585714997.db2.gz NOJCLLQTPROCPI-GFCCVEGCSA-N 1 2 224.304 0.701 20 30 BCEDLO C=CC[N@H+](C)CN1C[C@@]2(CCOC2)CC1=O ZINC000777548140 585714998 /nfs/dbraw/zinc/71/49/98/585714998.db2.gz NOJCLLQTPROCPI-GFCCVEGCSA-N 1 2 224.304 0.701 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+]1CC[C@@H](C)[C@@H](F)C1 ZINC000778237369 585728700 /nfs/dbraw/zinc/72/87/00/585728700.db2.gz OMSCDXNWNLBNFF-VWYCJHECSA-N 1 2 226.295 0.804 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+]1CC[C@@H](C)[C@@H](F)C1 ZINC000778237369 585728701 /nfs/dbraw/zinc/72/87/01/585728701.db2.gz OMSCDXNWNLBNFF-VWYCJHECSA-N 1 2 226.295 0.804 20 30 BCEDLO C[C@@H]1CC[N@H+](CC(=O)NCCC#N)C[C@H]1F ZINC000778239962 585728753 /nfs/dbraw/zinc/72/87/53/585728753.db2.gz WOVVQUKTOMYBGN-NXEZZACHSA-N 1 2 227.283 0.696 20 30 BCEDLO C[C@@H]1CC[N@@H+](CC(=O)NCCC#N)C[C@H]1F ZINC000778239962 585728754 /nfs/dbraw/zinc/72/87/54/585728754.db2.gz WOVVQUKTOMYBGN-NXEZZACHSA-N 1 2 227.283 0.696 20 30 BCEDLO C=C(C)CNC(=O)NCC[N@@H+]1CCO[C@H](C)C1 ZINC000779555607 585756073 /nfs/dbraw/zinc/75/60/73/585756073.db2.gz QLDXKACYMLYXHS-LLVKDONJSA-N 1 2 241.335 0.582 20 30 BCEDLO C=C(C)CNC(=O)NCC[N@H+]1CCO[C@H](C)C1 ZINC000779555607 585756074 /nfs/dbraw/zinc/75/60/74/585756074.db2.gz QLDXKACYMLYXHS-LLVKDONJSA-N 1 2 241.335 0.582 20 30 BCEDLO C#CCCCON=C(N)C[NH+]1CCSCC1 ZINC000780128347 585772905 /nfs/dbraw/zinc/77/29/05/585772905.db2.gz LOBQBMKKGRPRNB-UHFFFAOYSA-N 1 2 241.360 0.947 20 30 BCEDLO C#CCNC(=O)C[N@H+]1CCC[C@@H](OC(F)F)C1 ZINC000781354491 585794936 /nfs/dbraw/zinc/79/49/36/585794936.db2.gz RVODEOYNDQCMQV-SECBINFHSA-N 1 2 246.257 0.439 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1CCC[C@@H](OC(F)F)C1 ZINC000781354491 585794937 /nfs/dbraw/zinc/79/49/37/585794937.db2.gz RVODEOYNDQCMQV-SECBINFHSA-N 1 2 246.257 0.439 20 30 BCEDLO C#CC[NH+]1CCN(c2ccc(OCC)nn2)CC1 ZINC000782298232 585814330 /nfs/dbraw/zinc/81/43/30/585814330.db2.gz ZICOJVQEXDXHCU-UHFFFAOYSA-N 1 2 246.314 0.631 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1CCc2ncsc2C1 ZINC000782635463 585823721 /nfs/dbraw/zinc/82/37/21/585823721.db2.gz XHTVMCHMTSCLRN-UHFFFAOYSA-N 1 2 235.312 0.251 20 30 BCEDLO C#CCNC(=O)C[N@H+]1CCc2ncsc2C1 ZINC000782635463 585823722 /nfs/dbraw/zinc/82/37/22/585823722.db2.gz XHTVMCHMTSCLRN-UHFFFAOYSA-N 1 2 235.312 0.251 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)Nc1ncccc1O ZINC000783644810 585839245 /nfs/dbraw/zinc/83/92/45/585839245.db2.gz HUTBWWSBFQDCAO-JTQLQIEISA-N 1 2 245.282 0.823 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1ncccc1O ZINC000783644810 585839246 /nfs/dbraw/zinc/83/92/46/585839246.db2.gz HUTBWWSBFQDCAO-JTQLQIEISA-N 1 2 245.282 0.823 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@@H+]1CCC[C@](C)(C#N)C1 ZINC000784455707 585860493 /nfs/dbraw/zinc/86/04/93/585860493.db2.gz VNMSRCDHAJDRHN-DGCLKSJQSA-N 1 2 233.315 0.750 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@H+]1CCC[C@](C)(C#N)C1 ZINC000784455707 585860494 /nfs/dbraw/zinc/86/04/94/585860494.db2.gz VNMSRCDHAJDRHN-DGCLKSJQSA-N 1 2 233.315 0.750 20 30 BCEDLO N#Cc1cc(C(=O)OCC[NH+]2CCOCC2)c[nH]1 ZINC000786914563 585898600 /nfs/dbraw/zinc/89/86/00/585898600.db2.gz YFNUDGRHUZMEKH-UHFFFAOYSA-N 1 2 249.270 0.375 20 30 BCEDLO C#CCOCCNC(=O)[C@@H]1CCc2[nH+]ccn2C1 ZINC000787265836 585903952 /nfs/dbraw/zinc/90/39/52/585903952.db2.gz XEEXMDUPNPLAEA-LLVKDONJSA-N 1 2 247.298 0.212 20 30 BCEDLO COCC#CCO[NH+]=C(N)[C@@H]1CCCO1 ZINC000789612296 585946604 /nfs/dbraw/zinc/94/66/04/585946604.db2.gz SYACWBAHTJIOJQ-VIFPVBQESA-N 1 2 212.249 0.314 20 30 BCEDLO Cn1cc[nH+]c1NN=Cc1cnc2ncccn12 ZINC000790299836 585962807 /nfs/dbraw/zinc/96/28/07/585962807.db2.gz KRZWZAIMHHVYLD-UHFFFAOYSA-N 1 2 241.258 0.909 20 30 BCEDLO C#CCN(C)C(=O)[C@@H]1CCc2[nH+]ccn2C1 ZINC000790965589 585971264 /nfs/dbraw/zinc/97/12/64/585971264.db2.gz RSSZVKGNGFPYSY-SNVBAGLBSA-N 1 2 217.272 0.537 20 30 BCEDLO C=C(C[NH+](C)C)C(=O)Nc1nc(C)n[nH]1 ZINC000791352864 585978541 /nfs/dbraw/zinc/97/85/41/585978541.db2.gz ZHPIXPMIWLVUIF-UHFFFAOYSA-N 1 2 209.253 0.169 20 30 BCEDLO C=CC[N@@H+](CCOC)CC(=O)N(C)OC ZINC000792405670 586000292 /nfs/dbraw/zinc/00/02/92/586000292.db2.gz AWAVMVUVSUXNMT-UHFFFAOYSA-N 1 2 216.281 0.141 20 30 BCEDLO C=CC[N@H+](CCOC)CC(=O)N(C)OC ZINC000792405670 586000293 /nfs/dbraw/zinc/00/02/93/586000293.db2.gz AWAVMVUVSUXNMT-UHFFFAOYSA-N 1 2 216.281 0.141 20 30 BCEDLO Fc1cncnc1N=NCc1c[nH+]c[nH]1 ZINC000793211248 586013933 /nfs/dbraw/zinc/01/39/33/586013933.db2.gz SWFBKFREEVJAGO-UHFFFAOYSA-N 1 2 206.184 0.785 20 30 BCEDLO Fc1cncnc1N=NCc1c[nH]c[nH+]1 ZINC000793211248 586013934 /nfs/dbraw/zinc/01/39/34/586013934.db2.gz SWFBKFREEVJAGO-UHFFFAOYSA-N 1 2 206.184 0.785 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1CCCC[C@@H]1c1cc[nH]n1 ZINC000796195897 586098627 /nfs/dbraw/zinc/09/86/27/586098627.db2.gz LYDQCCVORZGIGC-GFCCVEGCSA-N 1 2 246.314 0.686 20 30 BCEDLO C#CCNC(=O)C[N@H+]1CCCC[C@@H]1c1cc[nH]n1 ZINC000796195897 586098628 /nfs/dbraw/zinc/09/86/28/586098628.db2.gz LYDQCCVORZGIGC-GFCCVEGCSA-N 1 2 246.314 0.686 20 30 BCEDLO C#CCC[C@H](O)CNc1nc(N(C)C)nc(C)[nH+]1 ZINC000798418546 586143689 /nfs/dbraw/zinc/14/36/89/586143689.db2.gz GBHJVPHGBUMLKU-JTQLQIEISA-N 1 2 249.318 0.432 20 30 BCEDLO C#CCC[C@H](O)CNc1nc(C)[nH+]c(N(C)C)n1 ZINC000798418546 586143690 /nfs/dbraw/zinc/14/36/90/586143690.db2.gz GBHJVPHGBUMLKU-JTQLQIEISA-N 1 2 249.318 0.432 20 30 BCEDLO C=CCN1CC[C@@H]([NH+]2CC(O)(C(C)C)C2)C1=O ZINC000799168208 586164839 /nfs/dbraw/zinc/16/48/39/586164839.db2.gz OBWHKGQUTJEFOG-LLVKDONJSA-N 1 2 238.331 0.476 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)C23CC(C2)C3)CC1 ZINC000859357879 589033718 /nfs/dbraw/zinc/03/37/18/589033718.db2.gz YVXFCPABIPBSQZ-UHFFFAOYSA-N 1 2 218.300 0.564 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1C[C@@H]2C[C@]2(CO)C1 ZINC000800379158 586213904 /nfs/dbraw/zinc/21/39/04/586213904.db2.gz LWMSNOULYUHKGH-IQJOONFLSA-N 1 2 211.261 0.028 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1C[C@@H]2C[C@]2(CO)C1 ZINC000800379158 586213906 /nfs/dbraw/zinc/21/39/06/586213906.db2.gz LWMSNOULYUHKGH-IQJOONFLSA-N 1 2 211.261 0.028 20 30 BCEDLO CC(C)[C@H]1C(=O)NCC[N@H+]1CCO[C@H](C)C#N ZINC000801919268 586276399 /nfs/dbraw/zinc/27/63/99/586276399.db2.gz GWCRHJZUFMFCEV-MNOVXSKESA-N 1 2 239.319 0.371 20 30 BCEDLO CC(C)[C@H]1C(=O)NCC[N@@H+]1CCO[C@H](C)C#N ZINC000801919268 586276401 /nfs/dbraw/zinc/27/64/01/586276401.db2.gz GWCRHJZUFMFCEV-MNOVXSKESA-N 1 2 239.319 0.371 20 30 BCEDLO COC(=O)[C@@](C)([NH2+]CCO[C@H](C)C#N)C1CC1 ZINC000801940879 586280819 /nfs/dbraw/zinc/28/08/19/586280819.db2.gz SMLWNBYPRVWJBT-SKDRFNHKSA-N 1 2 240.303 0.846 20 30 BCEDLO CC(C)N1CC[N@H+](CCO[C@@H](C)C#N)CC1=O ZINC000801940202 586281090 /nfs/dbraw/zinc/28/10/90/586281090.db2.gz YWIZOPKBOBAKMD-NSHDSACASA-N 1 2 239.319 0.468 20 30 BCEDLO CC(C)N1CC[N@@H+](CCO[C@@H](C)C#N)CC1=O ZINC000801940202 586281091 /nfs/dbraw/zinc/28/10/91/586281091.db2.gz YWIZOPKBOBAKMD-NSHDSACASA-N 1 2 239.319 0.468 20 30 BCEDLO C#CCNC(=O)C[N@H+]1CC[C@H](OC(F)F)C1 ZINC000801988800 586284824 /nfs/dbraw/zinc/28/48/24/586284824.db2.gz QLIHATJCZQFSBO-QMMMGPOBSA-N 1 2 232.230 0.049 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1CC[C@H](OC(F)F)C1 ZINC000801988800 586284827 /nfs/dbraw/zinc/28/48/27/586284827.db2.gz QLIHATJCZQFSBO-QMMMGPOBSA-N 1 2 232.230 0.049 20 30 BCEDLO N#CCSCC(=O)O[C@H]1CC[N@@H+](CCF)C1 ZINC000802240078 586298869 /nfs/dbraw/zinc/29/88/69/586298869.db2.gz ZNRPFUQXXDAFBQ-VIFPVBQESA-N 1 2 246.307 0.830 20 30 BCEDLO N#CCSCC(=O)O[C@H]1CC[N@H+](CCF)C1 ZINC000802240078 586298871 /nfs/dbraw/zinc/29/88/71/586298871.db2.gz ZNRPFUQXXDAFBQ-VIFPVBQESA-N 1 2 246.307 0.830 20 30 BCEDLO CO[C@H](C)C(N)=[NH+]OCCO[C@H](C)C#N ZINC000802731473 586311396 /nfs/dbraw/zinc/31/13/96/586311396.db2.gz QENZCRNMOYEQGN-HTQZYQBOSA-N 1 2 215.253 0.448 20 30 BCEDLO CC#CC(=O)N[C@@H]1CCc2c[nH+]cn2C1 ZINC000804334406 586391548 /nfs/dbraw/zinc/39/15/48/586391548.db2.gz GAELBKOWKUSDEZ-SECBINFHSA-N 1 2 203.245 0.337 20 30 BCEDLO C=CCN1CCN(C[N@@H+](C)CCOCC)C1=O ZINC000840044570 586395145 /nfs/dbraw/zinc/39/51/45/586395145.db2.gz YNQDJFGOQIIYAB-UHFFFAOYSA-N 1 2 241.335 0.836 20 30 BCEDLO C=CCN1CCN(C[N@H+](C)CCOCC)C1=O ZINC000840044570 586395147 /nfs/dbraw/zinc/39/51/47/586395147.db2.gz YNQDJFGOQIIYAB-UHFFFAOYSA-N 1 2 241.335 0.836 20 30 BCEDLO Cc1[nH+]c(C(C)N=Nc2nc[nH]n2)cn1C ZINC000807995858 586455797 /nfs/dbraw/zinc/45/57/97/586455797.db2.gz OTUJNNVJWDXCIT-UHFFFAOYSA-N 1 2 219.252 0.683 20 30 BCEDLO CCOC(=O)N1CC[NH+](C[C@H](O)CC#N)CC1 ZINC000809571197 586507126 /nfs/dbraw/zinc/50/71/26/586507126.db2.gz ZCSYUUOBOYDJGR-SNVBAGLBSA-N 1 2 241.291 0.035 20 30 BCEDLO CN(C)c1ncc(C=[NH+]Nc2cnn(C)c2)n1C ZINC000811649548 586562873 /nfs/dbraw/zinc/56/28/73/586562873.db2.gz QEIQAOOQPGVFNO-UHFFFAOYSA-N 1 2 247.306 0.666 20 30 BCEDLO CON(C)C(=O)C1CC[NH+](CCC#N)CC1 ZINC000812867652 586588175 /nfs/dbraw/zinc/58/81/75/586588175.db2.gz DRVUICITRAFBDW-UHFFFAOYSA-N 1 2 225.292 0.632 20 30 BCEDLO Cn1cc(C=[NH+]N[C@@H]2CCCOC2)c(=O)[nH]1 ZINC000814228150 586618328 /nfs/dbraw/zinc/61/83/28/586618328.db2.gz WQLYJMBVHMUXQJ-SECBINFHSA-N 1 2 224.264 0.228 20 30 BCEDLO C#C[C@@H](C)NC(=O)NCc1c[nH+]ccc1OC ZINC000814321384 586621314 /nfs/dbraw/zinc/62/13/14/586621314.db2.gz KMVRTIVWQHHFFC-SECBINFHSA-N 1 2 233.271 0.911 20 30 BCEDLO C#CCCCC(=O)NC[C@H]1CN2CC[N@@H+]1CCC2 ZINC000816531403 586739028 /nfs/dbraw/zinc/73/90/28/586739028.db2.gz QGVNBJTTXSDBKK-ZDUSSCGKSA-N 1 2 249.358 0.296 20 30 BCEDLO C#CCCCC(=O)NC[C@H]1CN2CC[N@H+]1CCC2 ZINC000816531403 586739030 /nfs/dbraw/zinc/73/90/30/586739030.db2.gz QGVNBJTTXSDBKK-ZDUSSCGKSA-N 1 2 249.358 0.296 20 30 BCEDLO C#CCCCC(=O)NCc1c[nH+]c(C)nc1N ZINC000816576136 586742531 /nfs/dbraw/zinc/74/25/31/586742531.db2.gz LJHWEWKZBGRWGO-UHFFFAOYSA-N 1 2 232.287 0.787 20 30 BCEDLO C#CC[C@@H](CO)NC(=O)CCCn1cc[nH+]c1 ZINC000816673283 586754364 /nfs/dbraw/zinc/75/43/64/586754364.db2.gz VYEGKJLRCPKKIG-NSHDSACASA-N 1 2 235.287 0.164 20 30 BCEDLO CC(=NN[C@@H]1CCC[C@H]1O)c1cn(C)c(C)[nH+]1 ZINC000817337564 586797459 /nfs/dbraw/zinc/79/74/59/586797459.db2.gz WLDTZAOMOTZTLD-ZYHUDNBSSA-N 1 2 236.319 0.956 20 30 BCEDLO CON=CC(=O)NCc1cc(C)[nH+]c(C)c1 ZINC000817621547 586814396 /nfs/dbraw/zinc/81/43/96/586814396.db2.gz WRIDLKQPBPOQOD-UHFFFAOYSA-N 1 2 221.260 0.947 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)/C=C/[C@H]2CCCO2)CC1 ZINC000819280261 586947735 /nfs/dbraw/zinc/94/77/35/586947735.db2.gz ZQIIHWLCSGXGGA-URWSZGRFSA-N 1 2 248.326 0.499 20 30 BCEDLO C#CC[NH2+]C(c1ccnn1C)c1ccnn1C ZINC000860075330 589079492 /nfs/dbraw/zinc/07/94/92/589079492.db2.gz AZWPHSUGPLHCBZ-UHFFFAOYSA-N 1 2 229.287 0.466 20 30 BCEDLO C#CC[C@H](CO)NC(=O)c1ccc2[nH+]ccn2c1 ZINC000820053755 587015635 /nfs/dbraw/zinc/01/56/35/587015635.db2.gz CVSPRENIVFVAGK-LLVKDONJSA-N 1 2 243.266 0.448 20 30 BCEDLO C#C[C@@H](C)NC(=O)N[C@H]1CCn2cc[nH+]c21 ZINC000820400950 587046395 /nfs/dbraw/zinc/04/63/95/587046395.db2.gz SVGLYHSCJNWAAY-BDAKNGLRSA-N 1 2 218.260 0.649 20 30 BCEDLO C=CCn1cc(C(=O)OCc2c[nH+]cn2C)nn1 ZINC000842726381 587099065 /nfs/dbraw/zinc/09/90/65/587099065.db2.gz YSZYKOROQJQZGV-UHFFFAOYSA-N 1 2 247.258 0.555 20 30 BCEDLO N#Cc1ccc(C[N@@H+]2CCC3(C2)OCCO3)nc1 ZINC000821391470 587116228 /nfs/dbraw/zinc/11/62/28/587116228.db2.gz LXTGFZWCNKLZML-UHFFFAOYSA-N 1 2 245.282 0.902 20 30 BCEDLO N#Cc1ccc(C[N@H+]2CCC3(C2)OCCO3)nc1 ZINC000821391470 587116229 /nfs/dbraw/zinc/11/62/29/587116229.db2.gz LXTGFZWCNKLZML-UHFFFAOYSA-N 1 2 245.282 0.902 20 30 BCEDLO C#C[C@H]1COCCN1C(=O)/C=C/c1cn(C)c[nH+]1 ZINC000822479949 587171133 /nfs/dbraw/zinc/17/11/33/587171133.db2.gz STHXNNKYPQEHON-ITKZLYELSA-N 1 2 245.282 0.294 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)C(C)(C)C=C)CC1 ZINC000823305916 587215449 /nfs/dbraw/zinc/21/54/49/587215449.db2.gz QALDOQCWVNGNLR-UHFFFAOYSA-N 1 2 220.316 0.976 20 30 BCEDLO C#C[C@@H](CO)NC(=O)[C@@H](CC(C)C)n1cc[nH+]c1 ZINC000823316351 587216151 /nfs/dbraw/zinc/21/61/51/587216151.db2.gz WKAQIMHEIMDHBW-NWDGAFQWSA-N 1 2 249.314 0.581 20 30 BCEDLO CN(C(=O)Cc1[nH]cc[nH+]1)C1(C#N)CCC1 ZINC000823438289 587221728 /nfs/dbraw/zinc/22/17/28/587221728.db2.gz FCRSENLTOJZXQA-UHFFFAOYSA-N 1 2 218.260 0.857 20 30 BCEDLO C[NH+]1CCN(C(=O)C#Cc2cccs2)CC1 ZINC000823501627 587228158 /nfs/dbraw/zinc/22/81/58/587228158.db2.gz ORFBMVBYPTZNIR-UHFFFAOYSA-N 1 2 234.324 0.874 20 30 BCEDLO O=C(C#CC1CC1)N[C@H]1CCc2c[nH+]cn2C1 ZINC000824116724 587256569 /nfs/dbraw/zinc/25/65/69/587256569.db2.gz NJMFSBFTNLKPQF-NSHDSACASA-N 1 2 229.283 0.728 20 30 BCEDLO N#C[C@@H](NC(=O)[C@H]1CCc2c[nH+]cn2C1)C1CC1 ZINC000826937861 587366173 /nfs/dbraw/zinc/36/61/73/587366173.db2.gz WACQCGIRQBMFPL-CMPLNLGQSA-N 1 2 244.298 0.864 20 30 BCEDLO C#Cc1cnc(N[C@@H](C)C[NH+]2CCOCC2)nc1 ZINC000827396518 587379601 /nfs/dbraw/zinc/37/96/01/587379601.db2.gz UBZLDZYICDTMAR-NSHDSACASA-N 1 2 246.314 0.591 20 30 BCEDLO CC(C)C#CC(=O)N1CC(n2cc[nH+]c2)C1 ZINC000827769603 587400296 /nfs/dbraw/zinc/40/02/96/587400296.db2.gz PTRQJVBWKFRHJV-UHFFFAOYSA-N 1 2 217.272 0.926 20 30 BCEDLO C[S@@](=O)CC[N@@H+]1CCC[C@@](C)(C#N)C1 ZINC000828217689 587424550 /nfs/dbraw/zinc/42/45/50/587424550.db2.gz KHWWQCJPZROMAB-IINYFYTJSA-N 1 2 214.334 0.991 20 30 BCEDLO C[S@@](=O)CC[N@H+]1CCC[C@@](C)(C#N)C1 ZINC000828217689 587424552 /nfs/dbraw/zinc/42/45/52/587424552.db2.gz KHWWQCJPZROMAB-IINYFYTJSA-N 1 2 214.334 0.991 20 30 BCEDLO C#C[C@H]([NH2+]Cc1cnns1)[C@@H]1CCCO1 ZINC000828954064 587475326 /nfs/dbraw/zinc/47/53/26/587475326.db2.gz ODQMBMMVWAOVGG-UWVGGRQHSA-N 1 2 223.301 0.809 20 30 BCEDLO C=C[C@H](O)C(=O)N1CCc2[nH]c[nH+]c2C12CCC2 ZINC000829065876 587481494 /nfs/dbraw/zinc/48/14/94/587481494.db2.gz HSEYVPQMYFIKKF-JTQLQIEISA-N 1 2 247.298 0.721 20 30 BCEDLO C=C[C@@H](O)C(=O)N1CCc2[nH]c[nH+]c2C12CCC2 ZINC000829065878 587481595 /nfs/dbraw/zinc/48/15/95/587481595.db2.gz HSEYVPQMYFIKKF-SNVBAGLBSA-N 1 2 247.298 0.721 20 30 BCEDLO CON=CC(=O)N1CCc2[nH]c[nH+]c2C12CCC2 ZINC000829066014 587481703 /nfs/dbraw/zinc/48/17/03/587481703.db2.gz KXCUISWNXNQFDX-UHFFFAOYSA-N 1 2 248.286 0.806 20 30 BCEDLO CCc1nnc(CO[NH+]=C(N)CCO)s1 ZINC000121384310 587497239 /nfs/dbraw/zinc/49/72/39/587497239.db2.gz KCMXEGMSFKULNN-UHFFFAOYSA-N 1 2 230.293 0.272 20 30 BCEDLO C[C@H]1CC(NC(=O)Cc2[nH]cc[nH+]2)=NO1 ZINC000831399327 587603630 /nfs/dbraw/zinc/60/36/30/587603630.db2.gz LUWMXKACAQDAFN-LURJTMIESA-N 1 2 208.221 0.191 20 30 BCEDLO C#CCC[N@@H+]1CCc2[nH]nc(C(=O)OC)c2C1 ZINC000831997909 587642123 /nfs/dbraw/zinc/64/21/23/587642123.db2.gz LWAVWKJQIPCLQY-UHFFFAOYSA-N 1 2 233.271 0.578 20 30 BCEDLO C#CCC[N@H+]1CCc2[nH]nc(C(=O)OC)c2C1 ZINC000831997909 587642124 /nfs/dbraw/zinc/64/21/24/587642124.db2.gz LWAVWKJQIPCLQY-UHFFFAOYSA-N 1 2 233.271 0.578 20 30 BCEDLO C#C[C@H](NC(=O)Cc1[nH]cc[nH+]1)[C@H]1CCCO1 ZINC000832418323 587659164 /nfs/dbraw/zinc/65/91/64/587659164.db2.gz OEOCQDCLZZRNKX-VHSXEESVSA-N 1 2 233.271 0.249 20 30 BCEDLO C#C[C@H](C)NC(=O)[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000832425714 587659643 /nfs/dbraw/zinc/65/96/43/587659643.db2.gz QMEQBBNYJIMJMR-IUCAKERBSA-N 1 2 217.272 0.653 20 30 BCEDLO C#C[C@H](C)NC(=O)[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000832425714 587659644 /nfs/dbraw/zinc/65/96/44/587659644.db2.gz QMEQBBNYJIMJMR-IUCAKERBSA-N 1 2 217.272 0.653 20 30 BCEDLO C#CCNC(=O)C[N@@H+](C)Cc1ccco1 ZINC000016381151 587813550 /nfs/dbraw/zinc/81/35/50/587813550.db2.gz OUQZGYIDKUCTEM-UHFFFAOYSA-N 1 2 206.245 0.461 20 30 BCEDLO C#CCNC(=O)C[N@H+](C)Cc1ccco1 ZINC000016381151 587813551 /nfs/dbraw/zinc/81/35/51/587813551.db2.gz OUQZGYIDKUCTEM-UHFFFAOYSA-N 1 2 206.245 0.461 20 30 BCEDLO C=CCON=C(N)C[NH+]1CCSCC1 ZINC000121437299 587816877 /nfs/dbraw/zinc/81/68/77/587816877.db2.gz WASHJFCXIBKWET-UHFFFAOYSA-N 1 2 215.322 0.510 20 30 BCEDLO CCn1c[nH+]cc1C=NN[C@H](C)COC ZINC000841631772 587962304 /nfs/dbraw/zinc/96/23/04/587962304.db2.gz QZAFLOAPHDVBEP-SECBINFHSA-N 1 2 210.281 0.861 20 30 BCEDLO CCn1c[nH+]cc1C=NNCCCOC ZINC000841636977 587964224 /nfs/dbraw/zinc/96/42/24/587964224.db2.gz QXNKSDHDDSXXCE-UHFFFAOYSA-N 1 2 210.281 0.863 20 30 BCEDLO C#CCON=CC(C)(C)[NH+]1CCOCC1 ZINC000841639829 587965072 /nfs/dbraw/zinc/96/50/72/587965072.db2.gz VREOPCVIUNCDBR-UHFFFAOYSA-N 1 2 210.277 0.733 20 30 BCEDLO C[C@@H](O)CN(C)N=Cc1cccc2[nH+]ccn21 ZINC000841650768 587967039 /nfs/dbraw/zinc/96/70/39/587967039.db2.gz MKWFZFYPBZWFFG-SNVBAGLBSA-N 1 2 232.287 0.981 20 30 BCEDLO Cn1cc(C=[NH+]NC23CC(C2)C3)c(=O)[nH]1 ZINC000842544055 588039171 /nfs/dbraw/zinc/03/91/71/588039171.db2.gz PHTCBKSFUFGLRU-UHFFFAOYSA-N 1 2 206.249 0.602 20 30 BCEDLO C#CCO[C@@H](C)C(=O)NCc1c[nH+]c(C)nc1N ZINC000843884504 588147719 /nfs/dbraw/zinc/14/77/19/588147719.db2.gz RPWJIBCTBRAZMB-QMMMGPOBSA-N 1 2 248.286 0.022 20 30 BCEDLO C#CC[NH+](CC#C)C[C@@H]1CN(C2CC2)C(=O)O1 ZINC000844300642 588182464 /nfs/dbraw/zinc/18/24/64/588182464.db2.gz MPWZXYGVWDSWJO-GFCCVEGCSA-N 1 2 232.283 0.538 20 30 BCEDLO C=C(Cl)C[N@@H+]1C[C@@H]2C[C@H]1C[S@]2=O ZINC000844431007 588192598 /nfs/dbraw/zinc/19/25/98/588192598.db2.gz JZLYHYXXUKEFKM-YVZVNANGSA-N 1 2 205.710 0.944 20 30 BCEDLO C=C(Cl)C[N@H+]1C[C@@H]2C[C@H]1C[S@]2=O ZINC000844431007 588192600 /nfs/dbraw/zinc/19/26/00/588192600.db2.gz JZLYHYXXUKEFKM-YVZVNANGSA-N 1 2 205.710 0.944 20 30 BCEDLO C#CCC[N@H+]1CCOC[C@H]1c1ccnn1C ZINC000844463498 588197162 /nfs/dbraw/zinc/19/71/62/588197162.db2.gz WLGMQIPBRGXFML-LBPRGKRZSA-N 1 2 219.288 0.817 20 30 BCEDLO C#CCC[N@@H+]1CCOC[C@H]1c1ccnn1C ZINC000844463498 588197163 /nfs/dbraw/zinc/19/71/63/588197163.db2.gz WLGMQIPBRGXFML-LBPRGKRZSA-N 1 2 219.288 0.817 20 30 BCEDLO CC(C)=CC(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000844530011 588200066 /nfs/dbraw/zinc/20/00/66/588200066.db2.gz ZNZQIRFGFHGYBO-NSHDSACASA-N 1 2 209.293 0.913 20 30 BCEDLO Cc1ccc(C(=O)N[C@](C)(C#N)C[NH+](C)C)nc1 ZINC000844529552 588200783 /nfs/dbraw/zinc/20/07/83/588200783.db2.gz TVTRTTRRRMODRK-CYBMUJFWSA-N 1 2 246.314 0.964 20 30 BCEDLO CO[C@@H](C)CC(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000844527965 588200835 /nfs/dbraw/zinc/20/08/35/588200835.db2.gz DTUCDXSZSCGNHF-ONGXEEELSA-N 1 2 227.308 0.371 20 30 BCEDLO C#C[C@H](C)NC(=O)C[C@H](C)n1cc[nH+]c1 ZINC000844563030 588202734 /nfs/dbraw/zinc/20/27/34/588202734.db2.gz VDBSERYJRYRGDK-UWVGGRQHSA-N 1 2 205.261 0.972 20 30 BCEDLO C[C@@H](CC(=O)OCC1(C#N)COC1)n1cc[nH+]c1 ZINC000845572361 588233686 /nfs/dbraw/zinc/23/36/86/588233686.db2.gz QEYAMKNHBNCEHY-JTQLQIEISA-N 1 2 249.270 0.918 20 30 BCEDLO C#CCNC(=O)C[N@H+]1C[C@H](C)OC[C@H]1CC ZINC000105961448 588235538 /nfs/dbraw/zinc/23/55/38/588235538.db2.gz NGNMEONDBRKHML-WDEREUQCSA-N 1 2 224.304 0.235 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1C[C@H](C)OC[C@H]1CC ZINC000105961448 588235539 /nfs/dbraw/zinc/23/55/39/588235539.db2.gz NGNMEONDBRKHML-WDEREUQCSA-N 1 2 224.304 0.235 20 30 BCEDLO C#C[C@@H](C)NC(=O)Cc1cn2c([nH+]1)CCCC2 ZINC000845955641 588251702 /nfs/dbraw/zinc/25/17/02/588251702.db2.gz FCMQSVVGSPJEDR-SNVBAGLBSA-N 1 2 231.299 0.900 20 30 BCEDLO CCONC(=O)C[NH2+][C@H]1CC[C@H](C#N)C1 ZINC000846090982 588256332 /nfs/dbraw/zinc/25/63/32/588256332.db2.gz HDZFNGVMTBILNT-IUCAKERBSA-N 1 2 211.265 0.336 20 30 BCEDLO C=C(C)CONC(=O)[C@@H](C)C[NH+]1CCOCC1 ZINC000846536632 588271886 /nfs/dbraw/zinc/27/18/86/588271886.db2.gz UEVMUWGHBPFHGZ-NSHDSACASA-N 1 2 242.319 0.579 20 30 BCEDLO C=C[C@H](C)ONC(=O)Cc1c[nH+]cn1C ZINC000846551274 588275612 /nfs/dbraw/zinc/27/56/12/588275612.db2.gz ZBHZJTWWTANAKU-QMMMGPOBSA-N 1 2 209.249 0.585 20 30 BCEDLO C=C[C@@H](C)ONC(=O)CCc1c[nH+]cn1C ZINC000846553295 588276293 /nfs/dbraw/zinc/27/62/93/588276293.db2.gz AAILOCJRPRUJSI-SECBINFHSA-N 1 2 223.276 0.975 20 30 BCEDLO C=C[C@H](C)ONC(=O)CCc1c[nH+]c[nH]1 ZINC000846554464 588276563 /nfs/dbraw/zinc/27/65/63/588276563.db2.gz JCCDWRRDFHEJEI-QMMMGPOBSA-N 1 2 209.249 0.965 20 30 BCEDLO C=C[C@H](C)ONC(=O)CCc1c[nH]c[nH+]1 ZINC000846554464 588276564 /nfs/dbraw/zinc/27/65/64/588276564.db2.gz JCCDWRRDFHEJEI-QMMMGPOBSA-N 1 2 209.249 0.965 20 30 BCEDLO CCN1C[C@@H](C[N@H+](C)C[C@@H](C)C#N)OC1=O ZINC000846794719 588288318 /nfs/dbraw/zinc/28/83/18/588288318.db2.gz YBEAJFWIFYOJSQ-VHSXEESVSA-N 1 2 225.292 0.919 20 30 BCEDLO CCN1C[C@@H](C[N@@H+](C)C[C@@H](C)C#N)OC1=O ZINC000846794719 588288319 /nfs/dbraw/zinc/28/83/19/588288319.db2.gz YBEAJFWIFYOJSQ-VHSXEESVSA-N 1 2 225.292 0.919 20 30 BCEDLO C#CC[N@@H+](CCOC)C[C@@H](O)C(F)(F)F ZINC000847031850 588304358 /nfs/dbraw/zinc/30/43/58/588304358.db2.gz YFEKEXHRCVNPJG-MRVPVSSYSA-N 1 2 225.210 0.491 20 30 BCEDLO C#CC[N@H+](CCOC)C[C@@H](O)C(F)(F)F ZINC000847031850 588304359 /nfs/dbraw/zinc/30/43/59/588304359.db2.gz YFEKEXHRCVNPJG-MRVPVSSYSA-N 1 2 225.210 0.491 20 30 BCEDLO C#C[C@@H](C)NC(=O)[C@H](C)Cc1c[nH+]c[nH]1 ZINC000847760296 588329332 /nfs/dbraw/zinc/32/93/32/588329332.db2.gz HXPBQENKACKLMA-RKDXNWHRSA-N 1 2 205.261 0.726 20 30 BCEDLO C#C[C@@H](C)NC(=O)[C@H](C)Cc1c[nH]c[nH+]1 ZINC000847760296 588329333 /nfs/dbraw/zinc/32/93/33/588329333.db2.gz HXPBQENKACKLMA-RKDXNWHRSA-N 1 2 205.261 0.726 20 30 BCEDLO CCn1cc[nH+]c1CNC(=O)C=NOC ZINC000848174782 588365155 /nfs/dbraw/zinc/36/51/55/588365155.db2.gz WBADRHXGQJBRLI-UHFFFAOYSA-N 1 2 210.237 0.151 20 30 BCEDLO C#CC[NH+](CC#C)CCN1C[C@@H](C)O[C@@H](C)C1 ZINC000851793437 588629199 /nfs/dbraw/zinc/62/91/99/588629199.db2.gz CWKDTVMFXQNNSZ-OKILXGFUSA-N 1 2 234.343 0.664 20 30 BCEDLO COCC[N@H+](CCC#N)C[C@@H]1COC(C)(C)O1 ZINC000851798876 588630083 /nfs/dbraw/zinc/63/00/83/588630083.db2.gz TZDVZCMFTMPLNZ-LLVKDONJSA-N 1 2 242.319 1.000 20 30 BCEDLO COCC[N@@H+](CCC#N)C[C@@H]1COC(C)(C)O1 ZINC000851798876 588630084 /nfs/dbraw/zinc/63/00/84/588630084.db2.gz TZDVZCMFTMPLNZ-LLVKDONJSA-N 1 2 242.319 1.000 20 30 BCEDLO C#CCOCC[NH2+][C@@](C)(C(=O)OC)C1CC1 ZINC000851885037 588640030 /nfs/dbraw/zinc/64/00/30/588640030.db2.gz DHFCXMVSZPZRJS-GFCCVEGCSA-N 1 2 225.288 0.568 20 30 BCEDLO C#CCOCCN1CCn2cc(C)[nH+]c2C1 ZINC000851919925 588643522 /nfs/dbraw/zinc/64/35/22/588643522.db2.gz RNJIFALOUOUDCT-UHFFFAOYSA-N 1 2 219.288 0.657 20 30 BCEDLO C#CCOCC[NH2+][C@@H](C(=O)OC)[C@H](C)CC ZINC000851929417 588644880 /nfs/dbraw/zinc/64/48/80/588644880.db2.gz YWPMYPYUDXLLKL-GHMZBOCLSA-N 1 2 227.304 0.814 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)Cc1coc(S(N)(=O)=O)c1 ZINC000851990743 588653237 /nfs/dbraw/zinc/65/32/37/588653237.db2.gz VQOHAKDISUYZSL-MRVPVSSYSA-N 1 2 242.300 0.381 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)Cc1coc(S(N)(=O)=O)c1 ZINC000851990743 588653238 /nfs/dbraw/zinc/65/32/38/588653238.db2.gz VQOHAKDISUYZSL-MRVPVSSYSA-N 1 2 242.300 0.381 20 30 BCEDLO C#CCCNC(=O)N[C@@H](C)c1[nH+]ccn1C ZINC000852106849 588664157 /nfs/dbraw/zinc/66/41/57/588664157.db2.gz FJZYAMZHVOEXKH-VIFPVBQESA-N 1 2 220.276 0.804 20 30 BCEDLO N#CC1(C[N@H+]2CC[C@H](N3CCOC3=O)C2)CC1 ZINC000852437066 588682421 /nfs/dbraw/zinc/68/24/21/588682421.db2.gz SAMFDQGMCIBGHS-JTQLQIEISA-N 1 2 235.287 0.817 20 30 BCEDLO N#CC1(C[N@@H+]2CC[C@H](N3CCOC3=O)C2)CC1 ZINC000852437066 588682422 /nfs/dbraw/zinc/68/24/22/588682422.db2.gz SAMFDQGMCIBGHS-JTQLQIEISA-N 1 2 235.287 0.817 20 30 BCEDLO C=CCN1CC[C@H]([N@@H+](CCF)CCOC)C1=O ZINC000852479390 588683407 /nfs/dbraw/zinc/68/34/07/588683407.db2.gz FLLAFQAFIXOWAN-NSHDSACASA-N 1 2 244.310 0.691 20 30 BCEDLO C=CCN1CC[C@H]([N@H+](CCF)CCOC)C1=O ZINC000852479390 588683408 /nfs/dbraw/zinc/68/34/08/588683408.db2.gz FLLAFQAFIXOWAN-NSHDSACASA-N 1 2 244.310 0.691 20 30 BCEDLO COC(=O)[C@@](C)(CCF)[NH2+]CCO[C@@H](C)C#N ZINC000852578936 588691763 /nfs/dbraw/zinc/69/17/63/588691763.db2.gz WKNBISDFIIGBMI-GXSJLCMTSA-N 1 2 246.282 0.796 20 30 BCEDLO C#CC[N@H+]1CCC[C@]1(COC)C(=O)OC ZINC000852634250 588693227 /nfs/dbraw/zinc/69/32/27/588693227.db2.gz ZQXBOHFWFIZSIF-NSHDSACASA-N 1 2 211.261 0.274 20 30 BCEDLO C#CC[N@@H+]1CCC[C@]1(COC)C(=O)OC ZINC000852634250 588693228 /nfs/dbraw/zinc/69/32/28/588693228.db2.gz ZQXBOHFWFIZSIF-NSHDSACASA-N 1 2 211.261 0.274 20 30 BCEDLO C#CCOCC[N@H+]1CC2CC1(C(=O)OCC)C2 ZINC000852708004 588697216 /nfs/dbraw/zinc/69/72/16/588697216.db2.gz NZDQNCPNVQKVPV-UHFFFAOYSA-N 1 2 237.299 0.664 20 30 BCEDLO C#CCOCC[N@@H+]1CC2CC1(C(=O)OCC)C2 ZINC000852708004 588697217 /nfs/dbraw/zinc/69/72/17/588697217.db2.gz NZDQNCPNVQKVPV-UHFFFAOYSA-N 1 2 237.299 0.664 20 30 BCEDLO C#CCC[N@@H+](CCOC)Cc1nccn1C ZINC000852748917 588699755 /nfs/dbraw/zinc/69/97/55/588699755.db2.gz KZBHEZGVFAITJD-UHFFFAOYSA-N 1 2 221.304 0.892 20 30 BCEDLO C#CCC[N@H+](CCOC)Cc1nccn1C ZINC000852748917 588699756 /nfs/dbraw/zinc/69/97/56/588699756.db2.gz KZBHEZGVFAITJD-UHFFFAOYSA-N 1 2 221.304 0.892 20 30 BCEDLO C#CCC[N@@H+](CCOC)Cc1nnc(CC)[nH]1 ZINC000852750709 588699971 /nfs/dbraw/zinc/69/99/71/588699971.db2.gz CPZKYTJZADDXLG-UHFFFAOYSA-N 1 2 236.319 0.839 20 30 BCEDLO C#CCC[N@H+](CCOC)Cc1nnc(CC)[nH]1 ZINC000852750709 588699972 /nfs/dbraw/zinc/69/99/72/588699972.db2.gz CPZKYTJZADDXLG-UHFFFAOYSA-N 1 2 236.319 0.839 20 30 BCEDLO C#CC[C@@H]1CCN(C(=O)Cn2cc[nH+]c2)C1 ZINC000862568455 589223555 /nfs/dbraw/zinc/22/35/55/589223555.db2.gz XEOHNJKZJAVSAO-LLVKDONJSA-N 1 2 217.272 0.755 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)Nn1cccn1 ZINC000862766393 589238714 /nfs/dbraw/zinc/23/87/14/589238714.db2.gz GCESHGLMGKBKNZ-JTQLQIEISA-N 1 2 218.260 0.051 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)Nn1cccn1 ZINC000862766393 589238716 /nfs/dbraw/zinc/23/87/16/589238716.db2.gz GCESHGLMGKBKNZ-JTQLQIEISA-N 1 2 218.260 0.051 20 30 BCEDLO CS(=O)(=O)[C@@H]1CCCC1=[NH+]n1cccn1 ZINC000863164920 589266659 /nfs/dbraw/zinc/26/66/59/589266659.db2.gz WXZFZTYKMMTUOS-SECBINFHSA-N 1 2 227.289 0.684 20 30 BCEDLO C=C(C)CNC(=S)NC[C@@H]1COCC[N@H+]1C ZINC000863226497 589273375 /nfs/dbraw/zinc/27/33/75/589273375.db2.gz IEHSJSFMPVTRHS-SNVBAGLBSA-N 1 2 243.376 0.357 20 30 BCEDLO C=C(C)CNC(=S)NC[C@@H]1COCC[N@@H+]1C ZINC000863226497 589273376 /nfs/dbraw/zinc/27/33/76/589273376.db2.gz IEHSJSFMPVTRHS-SNVBAGLBSA-N 1 2 243.376 0.357 20 30 BCEDLO C#CC[C@@H](CCOC)[NH2+][C@@H](CC)C(=O)OC ZINC000863390023 589285929 /nfs/dbraw/zinc/28/59/29/589285929.db2.gz GDHWJXBUQBDKJN-QWRGUYRKSA-N 1 2 227.304 0.956 20 30 BCEDLO C#CC[C@H](CCOC)[NH2+][C@@H](C(=O)OC)C1CC1 ZINC000863391891 589285837 /nfs/dbraw/zinc/28/58/37/589285837.db2.gz YICXFYQUBQTZHN-VXGBXAGGSA-N 1 2 239.315 0.956 20 30 BCEDLO C#CC[C@H](CCOC)NC(=O)Cc1c[nH+]cn1C ZINC000863783847 589317742 /nfs/dbraw/zinc/31/77/42/589317742.db2.gz VKVLLTKKSCINAN-LLVKDONJSA-N 1 2 249.314 0.507 20 30 BCEDLO C#CC[C@@H](CCOC)NC(=O)CCn1cc[nH+]c1 ZINC000863786475 589318119 /nfs/dbraw/zinc/31/81/19/589318119.db2.gz AWPMWUQDGDHLNG-LBPRGKRZSA-N 1 2 249.314 0.818 20 30 BCEDLO C#CC[C@@H](COC)NC(=O)Cc1[nH]c[nH+]c1C ZINC000863804157 589319818 /nfs/dbraw/zinc/31/98/18/589319818.db2.gz MCMIIMBABJMDAY-JTQLQIEISA-N 1 2 235.287 0.415 20 30 BCEDLO C#CC[C@@H](COC)NC(=O)Cc1[nH+]c[nH]c1C ZINC000863804157 589319819 /nfs/dbraw/zinc/31/98/19/589319819.db2.gz MCMIIMBABJMDAY-JTQLQIEISA-N 1 2 235.287 0.415 20 30 BCEDLO C[C@@H](Cc1c[nH+]c[nH]1)C(=O)n1ncc(C#N)c1N ZINC000863861136 589323929 /nfs/dbraw/zinc/32/39/29/589323929.db2.gz SYPKETPNMHIWHJ-ZETCQYMHSA-N 1 2 244.258 0.579 20 30 BCEDLO C[C@@H](Cc1c[nH]c[nH+]1)C(=O)n1ncc(C#N)c1N ZINC000863861136 589323930 /nfs/dbraw/zinc/32/39/30/589323930.db2.gz SYPKETPNMHIWHJ-ZETCQYMHSA-N 1 2 244.258 0.579 20 30 BCEDLO CC#CC[NH2+]Cc1cn(CCC(C)=O)nn1 ZINC000864643503 589387206 /nfs/dbraw/zinc/38/72/06/589387206.db2.gz PCCLWADTCWBPOV-UHFFFAOYSA-N 1 2 220.276 0.370 20 30 BCEDLO C=C(C)CN(CC)C(=O)[C@@H](O)c1c[nH+]c[nH]1 ZINC000864832896 589396953 /nfs/dbraw/zinc/39/69/53/589396953.db2.gz TWEYIOJLZHKZBF-JTQLQIEISA-N 1 2 223.276 0.868 20 30 BCEDLO CCN(CCC#N)C(=O)[C@@H](O)c1c[nH+]c[nH]1 ZINC000864975387 589401786 /nfs/dbraw/zinc/40/17/86/589401786.db2.gz PMPSXJSHGZBTOW-VIFPVBQESA-N 1 2 222.248 0.205 20 30 BCEDLO C#CCN(CC)C(=O)/C=C\C[NH+]1CCOCC1 ZINC000864989559 589403126 /nfs/dbraw/zinc/40/31/26/589403126.db2.gz CJHPLHUFLSSVRB-WAYWQWQTSA-N 1 2 236.315 0.357 20 30 BCEDLO C#CCC[NH+]1CCN(C(=O)c2conc2C)CC1 ZINC000865085230 589408031 /nfs/dbraw/zinc/40/80/31/589408031.db2.gz LJWUOYFIHCAJDJ-UHFFFAOYSA-N 1 2 247.298 0.764 20 30 BCEDLO C[C@@H](C#N)CNC(=O)/C=C/C[NH+]1CCOCC1 ZINC000865672925 589455651 /nfs/dbraw/zinc/45/56/51/589455651.db2.gz YOBUEKYUFRSAMC-VUDBWIFFSA-N 1 2 237.303 0.151 20 30 BCEDLO C=CCCN(C)C(=O)[C@H](O)c1c[nH+]c[nH]1 ZINC000867683908 589531098 /nfs/dbraw/zinc/53/10/98/589531098.db2.gz FGZDYCCQHYNQNV-SECBINFHSA-N 1 2 209.249 0.478 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)/C=C\C[NH+]1CCOCC1 ZINC000867839481 589536457 /nfs/dbraw/zinc/53/64/57/589536457.db2.gz CGLDEVQUGVSLKZ-FOQNGQEVSA-N 1 2 236.315 0.355 20 30 BCEDLO Cn1c[nH+]c(CCNC(=O)c2coc(C#N)c2)c1 ZINC000868838519 589579203 /nfs/dbraw/zinc/57/92/03/589579203.db2.gz HOJCSTKQEDTSAW-UHFFFAOYSA-N 1 2 244.254 0.857 20 30 BCEDLO C#C[C@H]1CCCN(C(=O)[C@H](O)c2c[nH+]c[nH]2)C1 ZINC000869187518 589592497 /nfs/dbraw/zinc/59/24/97/589592497.db2.gz TXOQZDDYXXAWAL-GXSJLCMTSA-N 1 2 233.271 0.315 20 30 BCEDLO C[C@H](C#N)N(C(=O)[C@H](O)c1c[nH+]c[nH]1)C1CC1 ZINC000869254756 589594506 /nfs/dbraw/zinc/59/45/06/589594506.db2.gz VUSFEKKYRGQULE-GMSGAONNSA-N 1 2 234.259 0.346 20 30 BCEDLO CCN(C(=O)[C@H](O)c1c[nH+]c[nH]1)[C@H](C)C#N ZINC000869285581 589596411 /nfs/dbraw/zinc/59/64/11/589596411.db2.gz QWVXMKDWDKTXFH-VXNVDRBHSA-N 1 2 222.248 0.204 20 30 BCEDLO C[C@@]1(C#N)CCN(C(=O)[C@@H](O)c2c[nH+]c[nH]2)C1 ZINC000869294169 589596722 /nfs/dbraw/zinc/59/67/22/589596722.db2.gz IKCZSMKDSSPOKG-ONGXEEELSA-N 1 2 234.259 0.205 20 30 BCEDLO C=CC[N@@H+](CC[C@@H](C)O)CC(=O)OCC ZINC000122905636 589643282 /nfs/dbraw/zinc/64/32/82/589643282.db2.gz PLPHKPUTFKLKQP-SNVBAGLBSA-N 1 2 215.293 0.808 20 30 BCEDLO C=CC[N@H+](CC[C@@H](C)O)CC(=O)OCC ZINC000122905636 589643285 /nfs/dbraw/zinc/64/32/85/589643285.db2.gz PLPHKPUTFKLKQP-SNVBAGLBSA-N 1 2 215.293 0.808 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N[C@H]1CCC[C@@H]1O ZINC000871113045 589728240 /nfs/dbraw/zinc/72/82/40/589728240.db2.gz VEMQWRNIXNTYEI-SRVKXCTJSA-N 1 2 236.315 0.114 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N[C@H]1CCC[C@@H]1O ZINC000871113045 589728243 /nfs/dbraw/zinc/72/82/43/589728243.db2.gz VEMQWRNIXNTYEI-SRVKXCTJSA-N 1 2 236.315 0.114 20 30 BCEDLO COC[C@H](C)NN=Cc1c[nH]c2nc[nH+]cc12 ZINC000872362655 589919898 /nfs/dbraw/zinc/91/98/98/589919898.db2.gz CJQRDVVWYSLHOU-QMMMGPOBSA-N 1 2 233.275 0.868 20 30 BCEDLO C#CCNC(=O)C[N@@H+](CC)Cc1ccccn1 ZINC000124148687 589951699 /nfs/dbraw/zinc/95/16/99/589951699.db2.gz MHAWNWKYFCVJDZ-UHFFFAOYSA-N 1 2 231.299 0.653 20 30 BCEDLO C#CCNC(=O)C[N@H+](CC)Cc1ccccn1 ZINC000124148687 589951701 /nfs/dbraw/zinc/95/17/01/589951701.db2.gz MHAWNWKYFCVJDZ-UHFFFAOYSA-N 1 2 231.299 0.653 20 30 BCEDLO C=CC[N@@H+](C)CN1CC2(COC2)CC1=O ZINC000872599617 589955450 /nfs/dbraw/zinc/95/54/50/589955450.db2.gz AIEZOHJEHWQSSW-UHFFFAOYSA-N 1 2 210.277 0.311 20 30 BCEDLO C=CC[N@H+](C)CN1CC2(COC2)CC1=O ZINC000872599617 589955453 /nfs/dbraw/zinc/95/54/53/589955453.db2.gz AIEZOHJEHWQSSW-UHFFFAOYSA-N 1 2 210.277 0.311 20 30 BCEDLO C#C[C@H](C)[N@H+](C)CN1CC2(COC2)CC1=O ZINC000872600537 589955761 /nfs/dbraw/zinc/95/57/61/589955761.db2.gz HDLIKHSWHGDOHY-JTQLQIEISA-N 1 2 222.288 0.146 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)CN1CC2(COC2)CC1=O ZINC000872600537 589955763 /nfs/dbraw/zinc/95/57/63/589955763.db2.gz HDLIKHSWHGDOHY-JTQLQIEISA-N 1 2 222.288 0.146 20 30 BCEDLO COCC[N@H+](CCC#N)CCC1OCCO1 ZINC000124538053 590047830 /nfs/dbraw/zinc/04/78/30/590047830.db2.gz NIHHPXWGZZHGJM-UHFFFAOYSA-N 1 2 228.292 0.611 20 30 BCEDLO COCC[N@@H+](CCC#N)CCC1OCCO1 ZINC000124538053 590047833 /nfs/dbraw/zinc/04/78/33/590047833.db2.gz NIHHPXWGZZHGJM-UHFFFAOYSA-N 1 2 228.292 0.611 20 30 BCEDLO C#CCN(CC)C(=O)[C@@H]1C[C@H]1c1c[nH+]c[nH]1 ZINC000874166785 590095270 /nfs/dbraw/zinc/09/52/70/590095270.db2.gz QKEQURBGXBISPF-NXEZZACHSA-N 1 2 217.272 0.995 20 30 BCEDLO C#CCN(CC)C(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1 ZINC000874166785 590095275 /nfs/dbraw/zinc/09/52/75/590095275.db2.gz QKEQURBGXBISPF-NXEZZACHSA-N 1 2 217.272 0.995 20 30 BCEDLO CCc1c[nH]c(CC(=O)N[C@H](C#N)C2CC2)[nH+]1 ZINC000874447604 590111064 /nfs/dbraw/zinc/11/10/64/590111064.db2.gz GXHFGRJCKBVZQX-SNVBAGLBSA-N 1 2 232.287 0.933 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)c2coc(CO)c2)CC1 ZINC000874468787 590113417 /nfs/dbraw/zinc/11/34/17/590113417.db2.gz REWYPYAOLAKGIZ-UHFFFAOYSA-N 1 2 248.282 0.163 20 30 BCEDLO CC[C@H]1COCC[N@@H+]1CCNC(=O)[C@@H](C)C#N ZINC000874701732 590124336 /nfs/dbraw/zinc/12/43/36/590124336.db2.gz BSFQYUWEFRMKOU-QWRGUYRKSA-N 1 2 239.319 0.373 20 30 BCEDLO CC[C@H]1COCC[N@H+]1CCNC(=O)[C@@H](C)C#N ZINC000874701732 590124338 /nfs/dbraw/zinc/12/43/38/590124338.db2.gz BSFQYUWEFRMKOU-QWRGUYRKSA-N 1 2 239.319 0.373 20 30 BCEDLO CC[C@H]1COCC[N@@H+]1CCNC(=O)CC#N ZINC000874706957 590124964 /nfs/dbraw/zinc/12/49/64/590124964.db2.gz BUUHMAVPVGXWKG-JTQLQIEISA-N 1 2 225.292 0.127 20 30 BCEDLO CC[C@H]1COCC[N@H+]1CCNC(=O)CC#N ZINC000874706957 590124967 /nfs/dbraw/zinc/12/49/67/590124967.db2.gz BUUHMAVPVGXWKG-JTQLQIEISA-N 1 2 225.292 0.127 20 30 BCEDLO C#CCCCCNC(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000875371070 590163430 /nfs/dbraw/zinc/16/34/30/590163430.db2.gz ARFOBWVXTWFWPP-NSHDSACASA-N 1 2 246.314 0.911 20 30 BCEDLO Cn1c[nH+]cc1CNC(=O)NCC1(C#N)CCC1 ZINC000875675167 590167890 /nfs/dbraw/zinc/16/78/90/590167890.db2.gz SYVLKBZSIMCPFN-UHFFFAOYSA-N 1 2 247.302 0.913 20 30 BCEDLO C=C[C@@H](C)ONC(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000875700577 590168742 /nfs/dbraw/zinc/16/87/42/590168742.db2.gz LXVQUOXOVMSVOS-BDAKNGLRSA-N 1 2 236.275 0.613 20 30 BCEDLO C#C[C@@H](C)NC(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000875720437 590169423 /nfs/dbraw/zinc/16/94/23/590169423.db2.gz NBJMTOSWFZBNOK-BDAKNGLRSA-N 1 2 218.260 0.129 20 30 BCEDLO C#C[C@H](CCC)NC(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000875725126 590169869 /nfs/dbraw/zinc/16/98/69/590169869.db2.gz NYCKCMINWARUFM-MNOVXSKESA-N 1 2 246.314 0.909 20 30 BCEDLO CN(C)c1ccc(C#N)cc1C[N@H+](C)CC(N)=O ZINC000876566345 590216907 /nfs/dbraw/zinc/21/69/07/590216907.db2.gz HIIOGPVREPBGFP-UHFFFAOYSA-N 1 2 246.314 0.541 20 30 BCEDLO CN(C)c1ccc(C#N)cc1C[N@@H+](C)CC(N)=O ZINC000876566345 590216908 /nfs/dbraw/zinc/21/69/08/590216908.db2.gz HIIOGPVREPBGFP-UHFFFAOYSA-N 1 2 246.314 0.541 20 30 BCEDLO C#CC[N@@H+](CC)Cc1cn(C[C@H]2CCCO2)nn1 ZINC000876638918 590225341 /nfs/dbraw/zinc/22/53/41/590225341.db2.gz JQVPLGJTDXFZKA-CYBMUJFWSA-N 1 2 248.330 0.912 20 30 BCEDLO C#CC[N@H+](CC)Cc1cn(C[C@H]2CCCO2)nn1 ZINC000876638918 590225342 /nfs/dbraw/zinc/22/53/42/590225342.db2.gz JQVPLGJTDXFZKA-CYBMUJFWSA-N 1 2 248.330 0.912 20 30 BCEDLO COC(=O)c1cc(C[NH2+][C@@H](C)CC#N)on1 ZINC000877320525 590315152 /nfs/dbraw/zinc/31/51/52/590315152.db2.gz KJLGKLGJJLELQZ-ZETCQYMHSA-N 1 2 223.232 0.853 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)Cc1cn(C)nc1[N+](=O)[O-] ZINC000877479570 590337274 /nfs/dbraw/zinc/33/72/74/590337274.db2.gz FDAVZKPERFKFAA-MRVPVSSYSA-N 1 2 222.248 0.782 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)Cc1cn(C)nc1[N+](=O)[O-] ZINC000877479570 590337275 /nfs/dbraw/zinc/33/72/75/590337275.db2.gz FDAVZKPERFKFAA-MRVPVSSYSA-N 1 2 222.248 0.782 20 30 BCEDLO C#C[C@@H](C)[NH2+]Cc1cn(C[C@@H]2CCCO2)nn1 ZINC000877514981 590345950 /nfs/dbraw/zinc/34/59/50/590345950.db2.gz YROGXLMJCLQTPS-PWSUYJOCSA-N 1 2 234.303 0.568 20 30 BCEDLO C#CC[C@@H]([NH2+]C[C@](C)(OC)C1CC1)C(=O)OC ZINC000877584312 590367736 /nfs/dbraw/zinc/36/77/36/590367736.db2.gz ZSQFXKJSIMXDET-YPMHNXCESA-N 1 2 239.315 0.956 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@H+]1CCO[C@H](C)C1 ZINC000877896397 590441515 /nfs/dbraw/zinc/44/15/15/590441515.db2.gz ZFFISXCTCAVOIS-NXEZZACHSA-N 1 2 213.277 0.825 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@@H+]1CCO[C@H](C)C1 ZINC000877896397 590441513 /nfs/dbraw/zinc/44/15/13/590441513.db2.gz ZFFISXCTCAVOIS-NXEZZACHSA-N 1 2 213.277 0.825 20 30 BCEDLO C=CC[C@@H]([NH2+][C@H](C)Cn1cccn1)C(=O)OC ZINC000878079530 590487647 /nfs/dbraw/zinc/48/76/47/590487647.db2.gz XHOHLIANKCKNDB-GHMZBOCLSA-N 1 2 237.303 0.979 20 30 BCEDLO C[N@H+](CCC#N)C[C@@H](O)C[C@](C)(O)C1CC1 ZINC000878175097 590515835 /nfs/dbraw/zinc/51/58/35/590515835.db2.gz MMDLMZZJIYBYPY-RYUDHWBXSA-N 1 2 226.320 0.744 20 30 BCEDLO C[N@@H+](CCC#N)C[C@@H](O)C[C@](C)(O)C1CC1 ZINC000878175097 590515836 /nfs/dbraw/zinc/51/58/36/590515836.db2.gz MMDLMZZJIYBYPY-RYUDHWBXSA-N 1 2 226.320 0.744 20 30 BCEDLO C=CC[C@H](C)[N@@H+]1CCn2c(n[nH]c2=O)C1 ZINC000878432378 590566384 /nfs/dbraw/zinc/56/63/84/590566384.db2.gz COECFMQFWJDVHY-QMMMGPOBSA-N 1 2 208.265 0.764 20 30 BCEDLO C=CC[C@H](C)[N@H+]1CCn2c(n[nH]c2=O)C1 ZINC000878432378 590566385 /nfs/dbraw/zinc/56/63/85/590566385.db2.gz COECFMQFWJDVHY-QMMMGPOBSA-N 1 2 208.265 0.764 20 30 BCEDLO C=CC[C@H](C)[N@@H+]1CCN2C(=O)N=NC2C1 ZINC000878432378 590566386 /nfs/dbraw/zinc/56/63/86/590566386.db2.gz COECFMQFWJDVHY-QMMMGPOBSA-N 1 2 208.265 0.764 20 30 BCEDLO C=CC[C@H](C)[N@H+]1CCN2C(=O)N=NC2C1 ZINC000878432378 590566387 /nfs/dbraw/zinc/56/63/87/590566387.db2.gz COECFMQFWJDVHY-QMMMGPOBSA-N 1 2 208.265 0.764 20 30 BCEDLO C=CC[C@@H]([NH2+][C@@H](C)COC)C(=O)OC ZINC000878562441 590592588 /nfs/dbraw/zinc/59/25/88/590592588.db2.gz YDYCMDCIKMEKDT-DTWKUNHWSA-N 1 2 201.266 0.729 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CC[C@H](O)C(C)C ZINC000878704805 590611189 /nfs/dbraw/zinc/61/11/89/590611189.db2.gz HAWVAGVCHDRHQK-NEPJUHHUSA-N 1 2 211.305 0.727 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CC[C@H](O)C(C)C ZINC000878704805 590611190 /nfs/dbraw/zinc/61/11/90/590611190.db2.gz HAWVAGVCHDRHQK-NEPJUHHUSA-N 1 2 211.305 0.727 20 30 BCEDLO Cc1conc1C[N@@H+]1CC[C@@](O)(CC#N)C1 ZINC000878761512 590619135 /nfs/dbraw/zinc/61/91/35/590619135.db2.gz LXYCKCJYNWMOAE-NSHDSACASA-N 1 2 221.260 0.834 20 30 BCEDLO Cc1conc1C[N@H+]1CC[C@@](O)(CC#N)C1 ZINC000878761512 590619137 /nfs/dbraw/zinc/61/91/37/590619137.db2.gz LXYCKCJYNWMOAE-NSHDSACASA-N 1 2 221.260 0.834 20 30 BCEDLO Cc1conc1C[N@@H+]1CC[C@](O)(CC#N)C1 ZINC000878761510 590619176 /nfs/dbraw/zinc/61/91/76/590619176.db2.gz LXYCKCJYNWMOAE-LLVKDONJSA-N 1 2 221.260 0.834 20 30 BCEDLO Cc1conc1C[N@H+]1CC[C@](O)(CC#N)C1 ZINC000878761510 590619177 /nfs/dbraw/zinc/61/91/77/590619177.db2.gz LXYCKCJYNWMOAE-LLVKDONJSA-N 1 2 221.260 0.834 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@@H+]1CC[C@@](O)(CC#N)C1 ZINC000878761474 590619358 /nfs/dbraw/zinc/61/93/58/590619358.db2.gz LWZAOYJGZPCLCJ-PWSUYJOCSA-N 1 2 238.287 0.455 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@H+]1CC[C@@](O)(CC#N)C1 ZINC000878761474 590619360 /nfs/dbraw/zinc/61/93/60/590619360.db2.gz LWZAOYJGZPCLCJ-PWSUYJOCSA-N 1 2 238.287 0.455 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@@H+]1CC[C@@](O)(CC#N)C1 ZINC000878761473 590619428 /nfs/dbraw/zinc/61/94/28/590619428.db2.gz LWZAOYJGZPCLCJ-JQWIXIFHSA-N 1 2 238.287 0.455 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@H+]1CC[C@@](O)(CC#N)C1 ZINC000878761473 590619430 /nfs/dbraw/zinc/61/94/30/590619430.db2.gz LWZAOYJGZPCLCJ-JQWIXIFHSA-N 1 2 238.287 0.455 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@H+](C)CCNC(C)=O ZINC000878763016 590619781 /nfs/dbraw/zinc/61/97/81/590619781.db2.gz QILVFCFHRGKJKP-JTQLQIEISA-N 1 2 228.292 0.172 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@@H+](C)CCNC(C)=O ZINC000878763016 590619783 /nfs/dbraw/zinc/61/97/83/590619783.db2.gz QILVFCFHRGKJKP-JTQLQIEISA-N 1 2 228.292 0.172 20 30 BCEDLO C#CCCN1CC[NH+]([C@@H](C)C(=O)N(C)C)CC1 ZINC000127324748 590621691 /nfs/dbraw/zinc/62/16/91/590621691.db2.gz YFBNCGMMEYSRCI-LBPRGKRZSA-N 1 2 237.347 0.104 20 30 BCEDLO C#CCCN1CC[NH+]([C@H](C)C(=O)N(C)C)CC1 ZINC000127324947 590621966 /nfs/dbraw/zinc/62/19/66/590621966.db2.gz YFBNCGMMEYSRCI-GFCCVEGCSA-N 1 2 237.347 0.104 20 30 BCEDLO C#CC[N@@H+](Cc1ccnn1C)C1CSC1 ZINC000878909017 590644532 /nfs/dbraw/zinc/64/45/32/590644532.db2.gz HCNVSIRUVPCLTC-UHFFFAOYSA-N 1 2 221.329 0.971 20 30 BCEDLO C#CC[N@H+](Cc1ccnn1C)C1CSC1 ZINC000878909017 590644534 /nfs/dbraw/zinc/64/45/34/590644534.db2.gz HCNVSIRUVPCLTC-UHFFFAOYSA-N 1 2 221.329 0.971 20 30 BCEDLO C=CC[C@H]([NH2+][C@@H]1C[C@H](O)C12CCC2)C(=O)OC ZINC000878953482 590660206 /nfs/dbraw/zinc/66/02/06/590660206.db2.gz IUBXXMSOPCGBPV-AXFHLTTASA-N 1 2 239.315 0.997 20 30 BCEDLO C#CC[C@@H](CO)NC(=O)Nc1cc[nH+]c(C)c1 ZINC000879068791 590692257 /nfs/dbraw/zinc/69/22/57/590692257.db2.gz CGJXPCZULGJJEJ-NSHDSACASA-N 1 2 233.271 0.318 20 30 BCEDLO N#CC[N@H+]1CCCCCCNC(=O)CC1 ZINC000879253824 590720978 /nfs/dbraw/zinc/72/09/78/590720978.db2.gz FVYAECFIZHWNPN-UHFFFAOYSA-N 1 2 209.293 0.892 20 30 BCEDLO N#CC[N@@H+]1CCCCCCNC(=O)CC1 ZINC000879253824 590720977 /nfs/dbraw/zinc/72/09/77/590720977.db2.gz FVYAECFIZHWNPN-UHFFFAOYSA-N 1 2 209.293 0.892 20 30 BCEDLO C[N@H+](CC1OCCO1)[C@@H]1CCC[C@@H]1C#N ZINC000879311998 590736320 /nfs/dbraw/zinc/73/63/20/590736320.db2.gz ZXKUCVDNUKPBSU-NXEZZACHSA-N 1 2 210.277 0.983 20 30 BCEDLO C[N@@H+](CC1OCCO1)[C@@H]1CCC[C@@H]1C#N ZINC000879311998 590736321 /nfs/dbraw/zinc/73/63/21/590736321.db2.gz ZXKUCVDNUKPBSU-NXEZZACHSA-N 1 2 210.277 0.983 20 30 BCEDLO C#CCC[NH+]1CCN(C(=O)c2ccn[nH]2)CC1 ZINC000127880400 590826867 /nfs/dbraw/zinc/82/68/67/590826867.db2.gz OHTVZKBBIYYQBR-UHFFFAOYSA-N 1 2 232.287 0.191 20 30 BCEDLO C#CCC[NH+]1CCN(C(=O)c2cc[nH]n2)CC1 ZINC000127880400 590826870 /nfs/dbraw/zinc/82/68/70/590826870.db2.gz OHTVZKBBIYYQBR-UHFFFAOYSA-N 1 2 232.287 0.191 20 30 BCEDLO CC#CCC[NH+]1CCN([S@@](C)(=N)=O)CC1 ZINC000879946800 590893643 /nfs/dbraw/zinc/89/36/43/590893643.db2.gz GJUOLWYKAZLCEH-OAHLLOKOSA-N 1 2 229.349 0.609 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@H](C)OCC)CC1 ZINC000128190988 590919625 /nfs/dbraw/zinc/91/96/25/590919625.db2.gz UXLVQLKLKCDZEX-NSHDSACASA-N 1 2 224.304 0.189 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@H](C)CC)CC1 ZINC000128281429 590961449 /nfs/dbraw/zinc/96/14/49/590961449.db2.gz RQLVZRMBODIKGZ-LLVKDONJSA-N 1 2 208.305 0.810 20 30 BCEDLO CC#CC[NH2+][C@@H](C(=O)OC)C1CCOCC1 ZINC000880336344 591006607 /nfs/dbraw/zinc/00/66/07/591006607.db2.gz SIRRCOUVKIMHAP-LLVKDONJSA-N 1 2 225.288 0.568 20 30 BCEDLO C[N@@H+]1CCn2nc(NC(=O)NCCC#N)cc2C1 ZINC000880819071 591143722 /nfs/dbraw/zinc/14/37/22/591143722.db2.gz OGZXVCHLFHDTAD-UHFFFAOYSA-N 1 2 248.290 0.364 20 30 BCEDLO C[N@H+]1CCn2nc(NC(=O)NCCC#N)cc2C1 ZINC000880819071 591143724 /nfs/dbraw/zinc/14/37/24/591143724.db2.gz OGZXVCHLFHDTAD-UHFFFAOYSA-N 1 2 248.290 0.364 20 30 BCEDLO CC#CC[NH2+]Cc1cn(Cc2nonc2C)nn1 ZINC000881279791 591179243 /nfs/dbraw/zinc/17/92/43/591179243.db2.gz BRVFBMGRBJYENJ-UHFFFAOYSA-N 1 2 246.274 0.131 20 30 BCEDLO C#CC1(F)CN(C(=O)[C@@H]2CCn3c[nH+]cc3C2)C1 ZINC000881939412 591281227 /nfs/dbraw/zinc/28/12/27/591281227.db2.gz IELIONBNRWJDMP-SNVBAGLBSA-N 1 2 247.273 0.629 20 30 BCEDLO N#Cc1cccc(OCCO[NH+]=C(N)CO)c1 ZINC000883011758 591510784 /nfs/dbraw/zinc/51/07/84/591510784.db2.gz IHOIRHTUNUUFGE-UHFFFAOYSA-N 1 2 235.243 0.428 20 30 BCEDLO C#CC[C@@H](CO)[NH2+]Cc1nn(C)c(C)c1Cl ZINC000883125392 591544221 /nfs/dbraw/zinc/54/42/21/591544221.db2.gz HTIWUVZTDGZXLF-VIFPVBQESA-N 1 2 241.722 0.856 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)NC1CCCC1 ZINC000884047035 591825561 /nfs/dbraw/zinc/82/55/61/591825561.db2.gz BKAFKTIKDXQHEI-JTQLQIEISA-N 1 2 240.303 0.492 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)N(C)CC(C)C ZINC000884070556 591844012 /nfs/dbraw/zinc/84/40/12/591844012.db2.gz PBJNEOJZUVGPMK-JTQLQIEISA-N 1 2 242.319 0.547 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)NC[C@H]1C[C@H]1C ZINC000884082849 591847505 /nfs/dbraw/zinc/84/75/05/591847505.db2.gz WWKHRSGYDZTFPH-BBBLOLIVSA-N 1 2 240.303 0.205 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)Nc1ccccn1 ZINC000884175755 591866496 /nfs/dbraw/zinc/86/64/96/591866496.db2.gz GABAPTCBEZABEG-VIFPVBQESA-N 1 2 249.270 0.467 20 30 BCEDLO CCc1nc(N2CC[C@@](O)(CC#N)C2)cc[nH+]1 ZINC000884542901 591973440 /nfs/dbraw/zinc/97/34/40/591973440.db2.gz PKTCZJPLEKANOP-LBPRGKRZSA-N 1 2 232.287 0.894 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N1CCCC(=O)[C@H]1C ZINC000885039397 592036722 /nfs/dbraw/zinc/03/67/22/592036722.db2.gz FLSAIWTVYDWRHQ-NEPJUHHUSA-N 1 2 248.326 0.664 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N1CCCC(=O)[C@H]1C ZINC000885039397 592036725 /nfs/dbraw/zinc/03/67/25/592036725.db2.gz FLSAIWTVYDWRHQ-NEPJUHHUSA-N 1 2 248.326 0.664 20 30 BCEDLO NC(C[NH+]1CCSCC1)=NOCC1CC1 ZINC000136077438 592091950 /nfs/dbraw/zinc/09/19/50/592091950.db2.gz TYCVOQCONQTUAW-UHFFFAOYSA-N 1 2 229.349 0.734 20 30 BCEDLO C[N@@H+](Cc1nnc[nH]1)C[C@H](O)CC1(C#N)CCC1 ZINC000886034743 592138009 /nfs/dbraw/zinc/13/80/09/592138009.db2.gz FIWPEALENAJIRP-SNVBAGLBSA-N 1 2 249.318 0.681 20 30 BCEDLO C[N@H+](Cc1nnc[nH]1)C[C@H](O)CC1(C#N)CCC1 ZINC000886034743 592138011 /nfs/dbraw/zinc/13/80/11/592138011.db2.gz FIWPEALENAJIRP-SNVBAGLBSA-N 1 2 249.318 0.681 20 30 BCEDLO CCNC(=O)CO[NH+]=C(N)Cc1cccnc1 ZINC000137650454 592208739 /nfs/dbraw/zinc/20/87/39/592208739.db2.gz XHMZZCFMCGXQPI-UHFFFAOYSA-N 1 2 236.275 0.049 20 30 BCEDLO C=CC[NH2+][C@H](C[C@@H]1CCCO1)C(=O)OC ZINC000886952344 592400030 /nfs/dbraw/zinc/40/00/30/592400030.db2.gz HGXLANJBYDYRSF-VHSXEESVSA-N 1 2 213.277 0.873 20 30 BCEDLO C[C@]1(C#N)CN(C(=O)Cn2cc[nH+]c2)CCO1 ZINC000887676658 592540758 /nfs/dbraw/zinc/54/07/58/592540758.db2.gz IEGYVQAOBBDXAQ-NSHDSACASA-N 1 2 234.259 0.024 20 30 BCEDLO C#CCO[C@H](C)C(=O)NCc1cn(C)c[nH+]1 ZINC000890106840 592681559 /nfs/dbraw/zinc/68/15/59/592681559.db2.gz GEMRUHXLBALHSH-SECBINFHSA-N 1 2 221.260 0.075 20 30 BCEDLO C=CCn1cc(C(=O)NCc2cn(C)c[nH+]2)nn1 ZINC000890105036 592681637 /nfs/dbraw/zinc/68/16/37/592681637.db2.gz VMDCLHRACXYJRD-UHFFFAOYSA-N 1 2 246.274 0.128 20 30 BCEDLO C=CC[NH+]1CCN(C(=O)[C@H](OC)C(C)C)CC1 ZINC000950039381 635239214 /nfs/dbraw/zinc/23/92/14/635239214.db2.gz XZICCAKJKASHIR-GFCCVEGCSA-N 1 2 240.347 0.988 20 30 BCEDLO COCCCn1nccc1C[NH2+]CCC#N ZINC000336778630 635289054 /nfs/dbraw/zinc/28/90/54/635289054.db2.gz LVSDTSRHIDNRDE-UHFFFAOYSA-N 1 2 222.292 0.923 20 30 BCEDLO C#CC[N@H+]1CCCN(C(=O)c2ncccn2)CC1 ZINC000982334290 635586884 /nfs/dbraw/zinc/58/68/84/635586884.db2.gz CMCWAGHAGFDPSZ-UHFFFAOYSA-N 1 2 244.298 0.258 20 30 BCEDLO C#CC[N@@H+]1CCCN(C(=O)c2ncccn2)CC1 ZINC000982334290 635586889 /nfs/dbraw/zinc/58/68/89/635586889.db2.gz CMCWAGHAGFDPSZ-UHFFFAOYSA-N 1 2 244.298 0.258 20 30 BCEDLO CCN(C[C@H](C)C#N)C(=O)C[N@@H+]1CC[C@H]1CO ZINC000934027693 631619946 /nfs/dbraw/zinc/61/99/46/631619946.db2.gz RBOSBLXPKUESCS-MNOVXSKESA-N 1 2 239.319 0.061 20 30 BCEDLO CCN(C[C@H](C)C#N)C(=O)C[N@H+]1CC[C@H]1CO ZINC000934027693 631619949 /nfs/dbraw/zinc/61/99/49/631619949.db2.gz RBOSBLXPKUESCS-MNOVXSKESA-N 1 2 239.319 0.061 20 30 BCEDLO CCN(C[C@@H](C)C#N)C(=O)C[N@H+]1CC[C@H]1CO ZINC000934027696 631621976 /nfs/dbraw/zinc/62/19/76/631621976.db2.gz RBOSBLXPKUESCS-QWRGUYRKSA-N 1 2 239.319 0.061 20 30 BCEDLO CCN(C[C@@H](C)C#N)C(=O)C[N@@H+]1CC[C@H]1CO ZINC000934027696 631621975 /nfs/dbraw/zinc/62/19/75/631621975.db2.gz RBOSBLXPKUESCS-QWRGUYRKSA-N 1 2 239.319 0.061 20 30 BCEDLO C=CC[C@H]1CC[N@H+]1Cc1nc(N)nc(N)n1 ZINC000934472195 631867258 /nfs/dbraw/zinc/86/72/58/631867258.db2.gz POLZERMIYDJBKM-ZETCQYMHSA-N 1 2 220.280 0.186 20 30 BCEDLO C=CC[C@H]1CC[N@@H+]1Cc1nc(N)nc(N)n1 ZINC000934472195 631867262 /nfs/dbraw/zinc/86/72/62/631867262.db2.gz POLZERMIYDJBKM-ZETCQYMHSA-N 1 2 220.280 0.186 20 30 BCEDLO N#C[C@@H]1CCCN(C(=O)Cn2cc[nH+]c2)C1 ZINC000309317702 631990356 /nfs/dbraw/zinc/99/03/56/631990356.db2.gz GJPVJFCORSBTDU-JTQLQIEISA-N 1 2 218.260 0.645 20 30 BCEDLO C=C(C)CCN1C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C1=O ZINC000924906526 635760785 /nfs/dbraw/zinc/76/07/85/635760785.db2.gz JUIFNCLLMOOMGA-JTQLQIEISA-N 1 2 248.286 0.839 20 30 BCEDLO C=C(C)CCN1C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C1=O ZINC000924906526 635760790 /nfs/dbraw/zinc/76/07/90/635760790.db2.gz JUIFNCLLMOOMGA-JTQLQIEISA-N 1 2 248.286 0.839 20 30 BCEDLO C=CC[NH+]1CC(N(CC)C(=O)[C@@H]2CCOC2)C1 ZINC000949751858 632463196 /nfs/dbraw/zinc/46/31/96/632463196.db2.gz VISKQQMWABXQNI-LLVKDONJSA-N 1 2 238.331 0.742 20 30 BCEDLO C#CCNC(=S)NCCNc1cccc[nH+]1 ZINC000309533705 632475960 /nfs/dbraw/zinc/47/59/60/632475960.db2.gz WOBPZQYSKGIQIK-UHFFFAOYSA-N 1 2 234.328 0.591 20 30 BCEDLO C#C[C@@H](C)NC(=O)NCc1c[nH+]cn1C ZINC000292412711 632653797 /nfs/dbraw/zinc/65/37/97/632653797.db2.gz NNAYGNCYEPSAEH-MRVPVSSYSA-N 1 2 206.249 0.241 20 30 BCEDLO C#CCCCC(=O)N[C@H](C)C[NH+]1CCOCC1 ZINC000191936905 636049634 /nfs/dbraw/zinc/04/96/34/636049634.db2.gz CYBGALHXCDRNIA-GFCCVEGCSA-N 1 2 238.331 0.627 20 30 BCEDLO N#Cc1cccc(C[NH2+][C@@H]2CCCN(O)C2=O)n1 ZINC000895157380 636099268 /nfs/dbraw/zinc/09/92/68/636099268.db2.gz CBHYDDJTSSQKQX-LLVKDONJSA-N 1 2 246.270 0.423 20 30 BCEDLO Cc1ncc(C[NH2+][C@H]2CCCN(O)C2=O)o1 ZINC000895158026 636100720 /nfs/dbraw/zinc/10/07/20/636100720.db2.gz VPRDSBBZNNTIKU-VIFPVBQESA-N 1 2 225.248 0.453 20 30 BCEDLO C#CCNC(=O)C[N@@H+](C)Cc1ccoc1 ZINC000108644973 636116925 /nfs/dbraw/zinc/11/69/25/636116925.db2.gz UFQBVARXISFLLG-UHFFFAOYSA-N 1 2 206.245 0.461 20 30 BCEDLO C#CCNC(=O)C[N@H+](C)Cc1ccoc1 ZINC000108644973 636116928 /nfs/dbraw/zinc/11/69/28/636116928.db2.gz UFQBVARXISFLLG-UHFFFAOYSA-N 1 2 206.245 0.461 20 30 BCEDLO C#C[C@H]([NH2+]Cc1nccn1C)[C@@H]1CCCO1 ZINC000309544498 633949013 /nfs/dbraw/zinc/94/90/13/633949013.db2.gz ZFUYWCWWWBOSFD-QWRGUYRKSA-N 1 2 219.288 0.691 20 30 BCEDLO C#CCNC(=O)C[N@H+]1CCC[C@H]1c1ccnn1C ZINC000932274864 635638693 /nfs/dbraw/zinc/63/86/93/635638693.db2.gz KUFYXTCQKHUNAM-LBPRGKRZSA-N 1 2 246.314 0.306 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1CCC[C@H]1c1ccnn1C ZINC000932274864 635638699 /nfs/dbraw/zinc/63/86/99/635638699.db2.gz KUFYXTCQKHUNAM-LBPRGKRZSA-N 1 2 246.314 0.306 20 30 BCEDLO C=CC[C@H](CO)Nc1cc(NC)[nH+]cn1 ZINC000320606213 636297468 /nfs/dbraw/zinc/29/74/68/636297468.db2.gz FWKPERJOGULPSG-MRVPVSSYSA-N 1 2 208.265 0.867 20 30 BCEDLO C=CC[C@H](CO)Nc1cc(NC)nc[nH+]1 ZINC000320606213 636297473 /nfs/dbraw/zinc/29/74/73/636297473.db2.gz FWKPERJOGULPSG-MRVPVSSYSA-N 1 2 208.265 0.867 20 30 BCEDLO C[C@H]1[C@H](NCC#N)CCN1C(=O)Cc1[nH]cc[nH+]1 ZINC000987261127 636643524 /nfs/dbraw/zinc/64/35/24/636643524.db2.gz PMHFCBNBRIKPRD-VHSXEESVSA-N 1 2 247.302 0.055 20 30 BCEDLO NC(=[NH+]OCC(=O)NCC1CC1)c1ccccc1 ZINC000179234588 636765839 /nfs/dbraw/zinc/76/58/39/636765839.db2.gz DZNNEFNHABJGAA-UHFFFAOYSA-N 1 2 247.298 0.850 20 30 BCEDLO C[C@H]1C[C@H](NCC#N)CN1C(=O)Cc1[nH]cc[nH+]1 ZINC000989609778 636866257 /nfs/dbraw/zinc/86/62/57/636866257.db2.gz RVICQNMYCNGDIJ-UWVGGRQHSA-N 1 2 247.302 0.055 20 30 BCEDLO CC[C@@](C)(C#N)NC(=O)Cc1c[nH]c[nH+]1 ZINC000900464476 637186430 /nfs/dbraw/zinc/18/64/30/637186430.db2.gz NNJOKNWPQPBQQC-JTQLQIEISA-N 1 2 206.249 0.761 20 30 BCEDLO C[C@H]1/C(=C\c2c[nH+]cn2C)C(=O)c2ncnn21 ZINC000905086135 637586061 /nfs/dbraw/zinc/58/60/61/637586061.db2.gz RIJGZEBSIVDNGN-FHYFFISESA-N 1 2 229.243 0.853 20 30 BCEDLO C#CCNC(=O)N[C@@H](CC)C[NH+]1CCOCC1 ZINC000905145717 637655018 /nfs/dbraw/zinc/65/50/18/637655018.db2.gz PSTXLXNYXGKHEU-NSHDSACASA-N 1 2 239.319 0.030 20 30 BCEDLO C#CCN1CCC(c2nc(C3([NH3+])CC3)no2)CC1 ZINC000905325768 637757158 /nfs/dbraw/zinc/75/71/58/637757158.db2.gz XZFNYHOMJQMOOK-UHFFFAOYSA-N 1 2 246.314 0.830 20 30 BCEDLO C=CC[C@H]([NH2+]C[C@@]1(OC)CCOC1)C(=O)OC ZINC000905764278 637919511 /nfs/dbraw/zinc/91/95/11/637919511.db2.gz HBXAINAGINSOLI-JQWIXIFHSA-N 1 2 243.303 0.499 20 30 BCEDLO C=CC[C@@H]([NH2+]CC1(CC(N)=O)CC1)C(=O)OC ZINC000905771098 637925354 /nfs/dbraw/zinc/92/53/54/637925354.db2.gz HFIHYGDIMJYBSV-SECBINFHSA-N 1 2 240.303 0.349 20 30 BCEDLO C=CC[C@@H]([NH2+]C1CCN(OC)CC1)C(=O)OC ZINC000905771945 637926477 /nfs/dbraw/zinc/92/64/77/637926477.db2.gz LRXATMYDMQPENN-LLVKDONJSA-N 1 2 242.319 0.720 20 30 BCEDLO C=CC[C@@H]([NH2+]C[C@@]1(C)CCC(=O)N1)C(=O)OC ZINC000905771817 637926678 /nfs/dbraw/zinc/92/66/78/637926678.db2.gz LGDDJSNXZSBCGY-BXKDBHETSA-N 1 2 240.303 0.362 20 30 BCEDLO C=CC[C@H](NCCc1cn(C)c[nH+]1)C(=O)OC ZINC000905772969 637928689 /nfs/dbraw/zinc/92/86/89/637928689.db2.gz RDVAZAZRKFORIO-NSHDSACASA-N 1 2 237.303 0.670 20 30 BCEDLO C=C(C)[C@@H]1OCC[C@@H]1C(=O)NCCn1cc[nH+]c1 ZINC000906130075 638057477 /nfs/dbraw/zinc/05/74/77/638057477.db2.gz LGHDYSPJVZQJIE-RYUDHWBXSA-N 1 2 249.314 0.981 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)CNc1cccc[nH+]1 ZINC000907773249 638466755 /nfs/dbraw/zinc/46/67/55/638466755.db2.gz DOBCNXODLAOSRB-SNVBAGLBSA-N 1 2 217.272 0.974 20 30 BCEDLO CC1(C#N)CN(C(=O)CNc2cccc[nH+]2)C1 ZINC000907924263 638514490 /nfs/dbraw/zinc/51/44/90/638514490.db2.gz KEVLAFRRDQPJOO-UHFFFAOYSA-N 1 2 230.271 0.866 20 30 BCEDLO CC1(C)C[C@]1(C#N)NC(=O)Cc1c[nH]c[nH+]1 ZINC000908297835 638646707 /nfs/dbraw/zinc/64/67/07/638646707.db2.gz AKGJGYLNVLLBCB-LLVKDONJSA-N 1 2 218.260 0.761 20 30 BCEDLO C#C[C@@H](CO)NC(=O)C(C)(C)n1c[nH+]c(C)c1 ZINC000908620923 639038249 /nfs/dbraw/zinc/03/82/49/639038249.db2.gz PLHSCKYYSQUQKO-JTQLQIEISA-N 1 2 235.287 0.037 20 30 BCEDLO C#CCCCCCC[NH+]1CC(S(N)(=O)=O)C1 ZINC000930735525 639886728 /nfs/dbraw/zinc/88/67/28/639886728.db2.gz QMLMKBXZMYTHPJ-UHFFFAOYSA-N 1 2 244.360 0.543 20 30 BCEDLO C[C@@H]1C(=O)N(C)[C@H](C)[C@@H](C)[N@@H+]1C[C@H](O)CC#N ZINC000930810578 639912903 /nfs/dbraw/zinc/91/29/03/639912903.db2.gz WNJIPSCHDZFLFV-GWOFURMSSA-N 1 2 239.319 0.200 20 30 BCEDLO C[C@@H]1C(=O)N(C)[C@H](C)[C@@H](C)[N@H+]1C[C@H](O)CC#N ZINC000930810578 639912906 /nfs/dbraw/zinc/91/29/06/639912906.db2.gz WNJIPSCHDZFLFV-GWOFURMSSA-N 1 2 239.319 0.200 20 30 BCEDLO C#CCCC[N@@H+](C)C1CS(=O)(=O)C1 ZINC000931234893 640108325 /nfs/dbraw/zinc/10/83/25/640108325.db2.gz ANVSVICPLGTOHM-UHFFFAOYSA-N 1 2 201.291 0.129 20 30 BCEDLO C#CCCC[N@H+](C)C1CS(=O)(=O)C1 ZINC000931234893 640108332 /nfs/dbraw/zinc/10/83/32/640108332.db2.gz ANVSVICPLGTOHM-UHFFFAOYSA-N 1 2 201.291 0.129 20 30 BCEDLO CC#CC(=O)NCC(C)(C)n1cc[nH+]c1 ZINC000912614678 640137717 /nfs/dbraw/zinc/13/77/17/640137717.db2.gz DUURIIVLEOJKLE-UHFFFAOYSA-N 1 2 205.261 0.758 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2ccccn2)C1 ZINC001030050293 640543460 /nfs/dbraw/zinc/54/34/60/640543460.db2.gz AGXYHEXORVJSAQ-UHFFFAOYSA-N 1 2 229.283 0.519 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2cnc(C)cn2)C1 ZINC001030069925 640575556 /nfs/dbraw/zinc/57/55/56/640575556.db2.gz PMDPXRKZQLBIIB-UHFFFAOYSA-N 1 2 244.298 0.222 20 30 BCEDLO C=CC[NH+]1CC(NC(=O)C[C@@H]2CCCO2)C1 ZINC001030116164 640608018 /nfs/dbraw/zinc/60/80/18/640608018.db2.gz YRYZRWUOSUESQD-NSHDSACASA-N 1 2 224.304 0.542 20 30 BCEDLO C=CCC[NH+]1CC(NC(=O)c2ncoc2C)C1 ZINC001030139329 640627074 /nfs/dbraw/zinc/62/70/74/640627074.db2.gz MONZEDUTQWKBFO-UHFFFAOYSA-N 1 2 235.287 0.973 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)Cc2ccon2)C1 ZINC001030167747 640651271 /nfs/dbraw/zinc/65/12/71/640651271.db2.gz XTWGQZOKOLFLET-UHFFFAOYSA-N 1 2 233.271 0.041 20 30 BCEDLO CCS(=O)(=O)CC[NH2+][C@@H](C)CC#N ZINC000225221614 640675196 /nfs/dbraw/zinc/67/51/96/640675196.db2.gz YNMJLWBZESHBAL-QMMMGPOBSA-N 1 2 204.295 0.313 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCOC[C@@H]1CC1CC1 ZINC000933212886 640682102 /nfs/dbraw/zinc/68/21/02/640682102.db2.gz JWIPPEBVIKSUQZ-LBPRGKRZSA-N 1 2 238.331 0.790 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCOC[C@@H]1CC1CC1 ZINC000933212886 640682106 /nfs/dbraw/zinc/68/21/06/640682106.db2.gz JWIPPEBVIKSUQZ-LBPRGKRZSA-N 1 2 238.331 0.790 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)Cc2cc(C)n[nH]2)C1 ZINC001030210551 640686374 /nfs/dbraw/zinc/68/63/74/640686374.db2.gz QWMJSDVCNZKZSV-UHFFFAOYSA-N 1 2 246.314 0.084 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)Cc2cc(C)[nH]n2)C1 ZINC001030210551 640686379 /nfs/dbraw/zinc/68/63/79/640686379.db2.gz QWMJSDVCNZKZSV-UHFFFAOYSA-N 1 2 246.314 0.084 20 30 BCEDLO C#CCC1([NH2+]CC(=O)N=S(C)(C)=O)CCC1 ZINC000933294119 640698957 /nfs/dbraw/zinc/69/89/57/640698957.db2.gz GJMDHGDPHPBKRE-UHFFFAOYSA-N 1 2 242.344 0.776 20 30 BCEDLO C=CC[NH+]1CC(NC(=O)CC2OCCCO2)C1 ZINC001030248973 640708448 /nfs/dbraw/zinc/70/84/48/640708448.db2.gz JYDVQWWTESXIER-UHFFFAOYSA-N 1 2 240.303 0.126 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2[nH]ccc2C)C1 ZINC001030268616 640720067 /nfs/dbraw/zinc/72/00/67/640720067.db2.gz VBLKEXJWTBUEIO-UHFFFAOYSA-N 1 2 231.299 0.760 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)[C@H]2CO[C@@H](C)C2)C1 ZINC001030557326 640910674 /nfs/dbraw/zinc/91/06/74/640910674.db2.gz KIDMPDUXJBRBTE-WDEREUQCSA-N 1 2 238.331 0.788 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)[C@@H]2CO[C@@H](C)C2)C1 ZINC001030556617 640910921 /nfs/dbraw/zinc/91/09/21/640910921.db2.gz DBCMNKSWAOBZDJ-QWRGUYRKSA-N 1 2 236.315 0.235 20 30 BCEDLO C#C[C@@H]1CCCC[N@H+]1Cc1cn(C)nn1 ZINC000934513760 641180222 /nfs/dbraw/zinc/18/02/22/641180222.db2.gz CLZWMCDXEGFAEI-LLVKDONJSA-N 1 2 204.277 0.803 20 30 BCEDLO C#C[C@@H]1CCCC[N@@H+]1Cc1cn(C)nn1 ZINC000934513760 641180226 /nfs/dbraw/zinc/18/02/26/641180226.db2.gz CLZWMCDXEGFAEI-LLVKDONJSA-N 1 2 204.277 0.803 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+](C)Cc1c(C)noc1C ZINC000174120362 641243795 /nfs/dbraw/zinc/24/37/95/641243795.db2.gz UOMNPQIDUVDTDN-JTQLQIEISA-N 1 2 249.314 0.861 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+](C)Cc1c(C)noc1C ZINC000174120362 641243805 /nfs/dbraw/zinc/24/38/05/641243805.db2.gz UOMNPQIDUVDTDN-JTQLQIEISA-N 1 2 249.314 0.861 20 30 BCEDLO C#CCCC[NH2+][C@](C)(Cn1cccn1)C(=O)OC ZINC000934717866 641255298 /nfs/dbraw/zinc/25/52/98/641255298.db2.gz NHUYEODALPKSFD-CYBMUJFWSA-N 1 2 249.314 0.818 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)[C@@H]2CCO[C@H]2C=C)C1 ZINC001030977172 641555151 /nfs/dbraw/zinc/55/51/51/641555151.db2.gz DSJGKEAWRXCQNI-OLZOCXBDSA-N 1 2 248.326 0.401 20 30 BCEDLO C#CC[N@@H+](CC)Cc1[nH]nc2c1COCC2 ZINC000929786161 641557393 /nfs/dbraw/zinc/55/73/93/641557393.db2.gz FQVKVYOLVGGBGE-UHFFFAOYSA-N 1 2 219.288 0.938 20 30 BCEDLO C#CC[N@H+](CC)Cc1[nH]nc2c1COCC2 ZINC000929786161 641557397 /nfs/dbraw/zinc/55/73/97/641557397.db2.gz FQVKVYOLVGGBGE-UHFFFAOYSA-N 1 2 219.288 0.938 20 30 BCEDLO Cn1c(=O)[nH]cc(C(=O)C=Cc2[nH]cc[nH+]2)c1=O ZINC000761805784 641681918 /nfs/dbraw/zinc/68/19/18/641681918.db2.gz LBNUCRAHSVJFQX-IHWYPQMZSA-N 1 2 246.226 0.105 20 30 BCEDLO N#CC[C@@H](O)C[N@@H+]1CCO[C@H]([C@@H]2CCCO2)C1 ZINC000929826162 641702289 /nfs/dbraw/zinc/70/22/89/641702289.db2.gz SRRRPNRSVVPZTH-WOPDTQHZSA-N 1 2 240.303 0.141 20 30 BCEDLO N#CC[C@@H](O)C[N@H+]1CCO[C@H]([C@@H]2CCCO2)C1 ZINC000929826162 641702292 /nfs/dbraw/zinc/70/22/92/641702292.db2.gz SRRRPNRSVVPZTH-WOPDTQHZSA-N 1 2 240.303 0.141 20 30 BCEDLO N#CC[C@@H](O)C[N@@H+]1CCO[C@@H]([C@H]2CCCO2)C1 ZINC000929825866 641703947 /nfs/dbraw/zinc/70/39/47/641703947.db2.gz SRRRPNRSVVPZTH-IJLUTSLNSA-N 1 2 240.303 0.141 20 30 BCEDLO N#CC[C@@H](O)C[N@H+]1CCO[C@@H]([C@H]2CCCO2)C1 ZINC000929825866 641703949 /nfs/dbraw/zinc/70/39/49/641703949.db2.gz SRRRPNRSVVPZTH-IJLUTSLNSA-N 1 2 240.303 0.141 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)[C@@H]2CCO[C@@H]2C)C1 ZINC001031150716 641739397 /nfs/dbraw/zinc/73/93/97/641739397.db2.gz NBRZDIBWTCGOLL-ZYHUDNBSSA-N 1 2 236.315 0.235 20 30 BCEDLO C=CC[NH+]1CC(NC(=O)C[C@H]2CCCOC2)C1 ZINC001031399287 642073116 /nfs/dbraw/zinc/07/31/16/642073116.db2.gz PUAYAZYBHIGCHO-LLVKDONJSA-N 1 2 238.331 0.790 20 30 BCEDLO C=CC[NH+]1CC(CNC(=O)c2[nH]nc(C)c2C)C1 ZINC001031584108 642336468 /nfs/dbraw/zinc/33/64/68/642336468.db2.gz RDIUQRAEQCLJCE-UHFFFAOYSA-N 1 2 248.330 0.874 20 30 BCEDLO C=CC[N@@H+]1CCC[C@@H](NC(=O)Cc2cnc[nH]2)C1 ZINC001008681738 642833750 /nfs/dbraw/zinc/83/37/50/642833750.db2.gz SGLNUFVIPSGFHM-LLVKDONJSA-N 1 2 248.330 0.719 20 30 BCEDLO C=CC[N@H+]1CCC[C@@H](NC(=O)Cc2cnc[nH]2)C1 ZINC001008681738 642833754 /nfs/dbraw/zinc/83/37/54/642833754.db2.gz SGLNUFVIPSGFHM-LLVKDONJSA-N 1 2 248.330 0.719 20 30 BCEDLO C=CC[N@@H+]1CCC[C@H](NC(=O)Cc2cnc[nH]2)C1 ZINC001008681741 642834207 /nfs/dbraw/zinc/83/42/07/642834207.db2.gz SGLNUFVIPSGFHM-NSHDSACASA-N 1 2 248.330 0.719 20 30 BCEDLO C=CC[N@H+]1CCC[C@H](NC(=O)Cc2cnc[nH]2)C1 ZINC001008681741 642834209 /nfs/dbraw/zinc/83/42/09/642834209.db2.gz SGLNUFVIPSGFHM-NSHDSACASA-N 1 2 248.330 0.719 20 30 BCEDLO C=C(C)C[N@@H+]1CC[C@@H](NC(=O)c2nc[nH]n2)C1 ZINC001015873064 642935785 /nfs/dbraw/zinc/93/57/85/642935785.db2.gz RFCZJJWIMOMPGG-SECBINFHSA-N 1 2 235.291 0.185 20 30 BCEDLO C=C(C)C[N@H+]1CC[C@@H](NC(=O)c2nc[nH]n2)C1 ZINC001015873064 642935792 /nfs/dbraw/zinc/93/57/92/642935792.db2.gz RFCZJJWIMOMPGG-SECBINFHSA-N 1 2 235.291 0.185 20 30 BCEDLO C#CC[N@H+]1C[C@H]2CC[C@@H](C1)N2C(=O)c1cn[nH]c1 ZINC001017377596 642971375 /nfs/dbraw/zinc/97/13/75/642971375.db2.gz QRAUFKGTDKGQLM-TXEJJXNPSA-N 1 2 244.298 0.332 20 30 BCEDLO C#CC[N@@H+]1C[C@H]2CC[C@@H](C1)N2C(=O)c1cn[nH]c1 ZINC001017377596 642971379 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BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cnc(C)cn1 ZINC001038027589 712899621 /nfs/dbraw/zinc/89/96/21/712899621.db2.gz WGGCDCQKIBCBRR-LLVKDONJSA-N 1 2 244.298 0.222 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1coc(C)n1 ZINC001038173674 710677572 /nfs/dbraw/zinc/67/75/72/710677572.db2.gz CDYWGCHMRINQGA-JTQLQIEISA-N 1 2 233.271 0.420 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1coc(C)n1 ZINC001038173674 710677574 /nfs/dbraw/zinc/67/75/74/710677574.db2.gz CDYWGCHMRINQGA-JTQLQIEISA-N 1 2 233.271 0.420 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccsn1 ZINC001038395961 710685714 /nfs/dbraw/zinc/68/57/14/710685714.db2.gz VRIYHEZXBZGLGA-SNVBAGLBSA-N 1 2 249.339 0.971 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1ccsn1 ZINC001038395961 710685719 /nfs/dbraw/zinc/68/57/19/710685719.db2.gz VRIYHEZXBZGLGA-SNVBAGLBSA-N 1 2 249.339 0.971 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1ccnnc1C ZINC001038461318 710687485 /nfs/dbraw/zinc/68/74/85/710687485.db2.gz DVSQLZVSKFIWBI-NSHDSACASA-N 1 2 244.298 0.222 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1ccnnc1C ZINC001038461318 710687488 /nfs/dbraw/zinc/68/74/88/710687488.db2.gz DVSQLZVSKFIWBI-NSHDSACASA-N 1 2 244.298 0.222 20 30 BCEDLO C=CC[N@H+]1CC[C@H]1CNC(=O)c1n[nH]cc1F ZINC001038673738 710702277 /nfs/dbraw/zinc/70/22/77/710702277.db2.gz IAVOLHAFIPIENE-QMMMGPOBSA-N 1 2 238.266 0.539 20 30 BCEDLO C=CC[N@@H+]1CC[C@H]1CNC(=O)c1n[nH]cc1F ZINC001038673738 710702282 /nfs/dbraw/zinc/70/22/82/710702282.db2.gz IAVOLHAFIPIENE-QMMMGPOBSA-N 1 2 238.266 0.539 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@H]1CC[C@@H](C)O1 ZINC001038719045 710704054 /nfs/dbraw/zinc/70/40/54/710704054.db2.gz IDYUQTOXHSWASK-GRYCIOLGSA-N 1 2 236.315 0.378 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@H]1CC[C@@H](C)O1 ZINC001038719045 710704056 /nfs/dbraw/zinc/70/40/56/710704056.db2.gz IDYUQTOXHSWASK-GRYCIOLGSA-N 1 2 236.315 0.378 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1ccnnc1 ZINC001038734032 710704410 /nfs/dbraw/zinc/70/44/10/710704410.db2.gz SCJWIIXWALKMPZ-LBPRGKRZSA-N 1 2 244.298 0.304 20 30 BCEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1ccnnc1 ZINC001038734032 710704413 /nfs/dbraw/zinc/70/44/13/710704413.db2.gz SCJWIIXWALKMPZ-LBPRGKRZSA-N 1 2 244.298 0.304 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1nc(C)c[nH]1 ZINC001038797948 710706218 /nfs/dbraw/zinc/70/62/18/710706218.db2.gz WESJHTMNLXBELS-NSHDSACASA-N 1 2 246.314 0.546 20 30 BCEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1nc(C)c[nH]1 ZINC001038797948 710706220 /nfs/dbraw/zinc/70/62/20/710706220.db2.gz WESJHTMNLXBELS-NSHDSACASA-N 1 2 246.314 0.546 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1c(C)n[nH]c1C ZINC001038813669 710707426 /nfs/dbraw/zinc/70/74/26/710707426.db2.gz FGXOICWKUPFGJA-LLVKDONJSA-N 1 2 246.314 0.464 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1c(C)n[nH]c1C ZINC001038813669 710707429 /nfs/dbraw/zinc/70/74/29/710707429.db2.gz FGXOICWKUPFGJA-LLVKDONJSA-N 1 2 246.314 0.464 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1ccnc(C)n1 ZINC001039030205 710717005 /nfs/dbraw/zinc/71/70/05/710717005.db2.gz VFDCSHVGQDHCEJ-NSHDSACASA-N 1 2 244.298 0.222 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1ccnc(C)n1 ZINC001039030205 710717010 /nfs/dbraw/zinc/71/70/10/710717010.db2.gz VFDCSHVGQDHCEJ-NSHDSACASA-N 1 2 244.298 0.222 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1ccn(C)n1 ZINC001039018854 710717437 /nfs/dbraw/zinc/71/74/37/710717437.db2.gz OYVIDVREOZAPSP-NSHDSACASA-N 1 2 246.314 0.248 20 30 BCEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1ccn(C)n1 ZINC001039018854 710717440 /nfs/dbraw/zinc/71/74/40/710717440.db2.gz OYVIDVREOZAPSP-NSHDSACASA-N 1 2 246.314 0.248 20 30 BCEDLO C=CCC[NH+]1CC(N(C)C(=O)C(F)F)C1 ZINC001042394895 710779629 /nfs/dbraw/zinc/77/96/29/710779629.db2.gz HLSZJAVWCQDGLQ-UHFFFAOYSA-N 1 2 218.247 0.970 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)Cc2cnn(C)c2)C1 ZINC001042520509 710789648 /nfs/dbraw/zinc/78/96/48/710789648.db2.gz OYLCIPVKOVIDMC-UHFFFAOYSA-N 1 2 248.330 0.291 20 30 BCEDLO C=C(C)C[NH+]1CC(N(C)C(=O)[C@H]2CCOC2)C1 ZINC001042519496 710790070 /nfs/dbraw/zinc/79/00/70/710790070.db2.gz QCBKMBJOMUWKPN-NSHDSACASA-N 1 2 238.331 0.742 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)c2cccc(=O)[nH]2)C1 ZINC001042579604 710792543 /nfs/dbraw/zinc/79/25/43/710792543.db2.gz WTKLLEJNDQEMRS-UHFFFAOYSA-N 1 2 247.298 0.729 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)Cc2ccn(C)n2)C1 ZINC001042709695 710798567 /nfs/dbraw/zinc/79/85/67/710798567.db2.gz UWCDFVJONGAZJU-UHFFFAOYSA-N 1 2 248.330 0.291 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)[C@H]2CO[C@H](C)C2)C1 ZINC001043145016 710804775 /nfs/dbraw/zinc/80/47/75/710804775.db2.gz VWLSLBBHNHWLPA-GHMZBOCLSA-N 1 2 238.331 0.740 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)Cn2nccc2C)C1 ZINC001043987131 710816384 /nfs/dbraw/zinc/81/63/84/710816384.db2.gz YCYKLNSMPSQZSO-UHFFFAOYSA-N 1 2 248.330 0.520 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)c2oncc2C)C1 ZINC001044132460 710819853 /nfs/dbraw/zinc/81/98/53/710819853.db2.gz DRHVGVRKDQPNFG-UHFFFAOYSA-N 1 2 247.298 0.763 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)[C@@H]2CCO[C@H]2C)C1 ZINC001044094635 710820673 /nfs/dbraw/zinc/82/06/73/710820673.db2.gz RMHBSXPHIPHZHJ-CMPLNLGQSA-N 1 2 238.331 0.740 20 30 BCEDLO C=C(C)C[NH+]1CC2(C1)C[C@H](NC(C)=O)CO2 ZINC001053706432 710921527 /nfs/dbraw/zinc/92/15/27/710921527.db2.gz LOXNHIGESIHQLN-NSHDSACASA-N 1 2 224.304 0.542 20 30 BCEDLO CC[C@H](C#N)C(=O)NCc1c[nH+]cn1C ZINC000388442087 711060734 /nfs/dbraw/zinc/06/07/34/711060734.db2.gz VAGZGRJONALLPK-MRVPVSSYSA-N 1 2 206.249 0.586 20 30 BCEDLO C#CCCCCNC(=O)Cn1cc[nH+]c1 ZINC000389570800 711079895 /nfs/dbraw/zinc/07/98/95/711079895.db2.gz BPCDUWDYTBSSRR-UHFFFAOYSA-N 1 2 205.261 0.803 20 30 BCEDLO C#C[C@H]([NH2+]Cc1ncc[nH]1)[C@H]1CCCO1 ZINC000389634852 711084245 /nfs/dbraw/zinc/08/42/45/711084245.db2.gz NRMBKQZXWLECIW-VHSXEESVSA-N 1 2 205.261 0.680 20 30 BCEDLO N#CCOC(=O)CCc1ccc(N)[nH+]c1 ZINC000389880761 711094951 /nfs/dbraw/zinc/09/49/51/711094951.db2.gz OBGQMOPIOKALMS-UHFFFAOYSA-N 1 2 205.217 0.494 20 30 BCEDLO C[C@@H](CS(C)(=O)=O)[NH2+]CC1(C#N)CC1 ZINC000393678196 711169546 /nfs/dbraw/zinc/16/95/46/711169546.db2.gz LIRNTBDUEGBBDJ-QMMMGPOBSA-N 1 2 216.306 0.313 20 30 BCEDLO C=CC[N@H+]1C[C@@H](NC(=O)c2cnn[nH]2)CC[C@@H]1C ZINC001071635000 711198062 /nfs/dbraw/zinc/19/80/62/711198062.db2.gz MBDDQLAMDRNWLT-UWVGGRQHSA-N 1 2 249.318 0.573 20 30 BCEDLO C=CC[N@@H+]1C[C@@H](NC(=O)c2cnn[nH]2)CC[C@@H]1C ZINC001071635000 711198067 /nfs/dbraw/zinc/19/80/67/711198067.db2.gz MBDDQLAMDRNWLT-UWVGGRQHSA-N 1 2 249.318 0.573 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1nccc(C)n1 ZINC001038207507 710678232 /nfs/dbraw/zinc/67/82/32/710678232.db2.gz HIQKDPWJINBRQC-NSHDSACASA-N 1 2 244.298 0.222 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1nccc(C)n1 ZINC001038207507 710678233 /nfs/dbraw/zinc/67/82/33/710678233.db2.gz HIQKDPWJINBRQC-NSHDSACASA-N 1 2 244.298 0.222 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cnco1 ZINC001038559237 710694099 /nfs/dbraw/zinc/69/40/99/710694099.db2.gz GGSLZFYORMZWGL-SNVBAGLBSA-N 1 2 233.271 0.502 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1cnco1 ZINC001038559237 710694104 /nfs/dbraw/zinc/69/41/04/710694104.db2.gz GGSLZFYORMZWGL-SNVBAGLBSA-N 1 2 233.271 0.502 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@H]1C[C@H]2C[C@H]2C1 ZINC001038628845 710698868 /nfs/dbraw/zinc/69/88/68/710698868.db2.gz PIEUNEZJNOKYTI-LOWDOPEQSA-N 1 2 232.327 0.856 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@H]1C[C@H]2C[C@H]2C1 ZINC001038628845 710698871 /nfs/dbraw/zinc/69/88/71/710698871.db2.gz PIEUNEZJNOKYTI-LOWDOPEQSA-N 1 2 232.327 0.856 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1nc(C)c[nH]1 ZINC001038791668 710705530 /nfs/dbraw/zinc/70/55/30/710705530.db2.gz GKIJMODJKDBQDZ-SNVBAGLBSA-N 1 2 232.287 0.155 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1nc(C)c[nH]1 ZINC001038791668 710705532 /nfs/dbraw/zinc/70/55/32/710705532.db2.gz GKIJMODJKDBQDZ-SNVBAGLBSA-N 1 2 232.287 0.155 20 30 BCEDLO C=C(C)C[NH+]1CC(N(C)C(=O)c2cn[nH]c2)C1 ZINC001042501942 710787526 /nfs/dbraw/zinc/78/75/26/710787526.db2.gz PARHVIVQRVPZKJ-UHFFFAOYSA-N 1 2 234.303 0.742 20 30 BCEDLO Cc1cn(C(C)(C)C(=O)N[C@@H](C)C#N)c[nH+]1 ZINC000900401822 710843134 /nfs/dbraw/zinc/84/31/34/710843134.db2.gz ZGZQXLQUBRZMGO-QMMMGPOBSA-N 1 2 220.276 0.955 20 30 BCEDLO CC[N@H+](CCC#N)C(COC)COC ZINC000385021121 711002707 /nfs/dbraw/zinc/00/27/07/711002707.db2.gz ZURGRAHZCHIGRV-UHFFFAOYSA-N 1 2 200.282 0.883 20 30 BCEDLO CC[N@@H+](CCC#N)C(COC)COC ZINC000385021121 711002708 /nfs/dbraw/zinc/00/27/08/711002708.db2.gz ZURGRAHZCHIGRV-UHFFFAOYSA-N 1 2 200.282 0.883 20 30 BCEDLO C[N@H+](CC[S@](C)=O)[C@@H]1CCC[C@H]1C#N ZINC000399931082 711438236 /nfs/dbraw/zinc/43/82/36/711438236.db2.gz JRPBTFYFTRRKIO-RBZYPMLTSA-N 1 2 214.334 0.989 20 30 BCEDLO C[N@@H+](CC[S@](C)=O)[C@@H]1CCC[C@H]1C#N ZINC000399931082 711438237 /nfs/dbraw/zinc/43/82/37/711438237.db2.gz JRPBTFYFTRRKIO-RBZYPMLTSA-N 1 2 214.334 0.989 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1coc(CC)n1 ZINC001038186787 711476648 /nfs/dbraw/zinc/47/66/48/711476648.db2.gz BHLMFMLOQNVEBO-JTQLQIEISA-N 1 2 247.298 0.674 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1coc(CC)n1 ZINC001038186787 711476651 /nfs/dbraw/zinc/47/66/51/711476651.db2.gz BHLMFMLOQNVEBO-JTQLQIEISA-N 1 2 247.298 0.674 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1nccn1CC ZINC001038200925 711491919 /nfs/dbraw/zinc/49/19/19/711491919.db2.gz FSJPSAZPLTXVPU-NSHDSACASA-N 1 2 246.314 0.340 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1nccn1CC ZINC001038200925 711491922 /nfs/dbraw/zinc/49/19/22/711491922.db2.gz FSJPSAZPLTXVPU-NSHDSACASA-N 1 2 246.314 0.340 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@H]1C[C@@H]1C(F)F ZINC001038217401 711534912 /nfs/dbraw/zinc/53/49/12/711534912.db2.gz COCNEZKFWNXKCF-GUBZILKMSA-N 1 2 242.269 0.711 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@H]1C[C@@H]1C(F)F ZINC001038217401 711534914 /nfs/dbraw/zinc/53/49/14/711534914.db2.gz COCNEZKFWNXKCF-GUBZILKMSA-N 1 2 242.269 0.711 20 30 BCEDLO CN1CC[N@H+](Cc2cncc(C#N)c2)CCC1=O ZINC000721543222 711621325 /nfs/dbraw/zinc/62/13/25/711621325.db2.gz FOEJVYJEGZMAGA-UHFFFAOYSA-N 1 2 244.298 0.617 20 30 BCEDLO CN1CC[N@@H+](Cc2cncc(C#N)c2)CCC1=O ZINC000721543222 711621327 /nfs/dbraw/zinc/62/13/27/711621327.db2.gz FOEJVYJEGZMAGA-UHFFFAOYSA-N 1 2 244.298 0.617 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cnn(C)c1 ZINC001038045333 711669395 /nfs/dbraw/zinc/66/93/95/711669395.db2.gz CLBZEYDWPBNYKD-GFCCVEGCSA-N 1 2 246.314 0.248 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1cnn(C)c1 ZINC001038045333 711669396 /nfs/dbraw/zinc/66/93/96/711669396.db2.gz CLBZEYDWPBNYKD-GFCCVEGCSA-N 1 2 246.314 0.248 20 30 BCEDLO C=CC[N@H+]1CC[C@@H]1CNC(=O)c1cc(C)no1 ZINC001038046868 711679592 /nfs/dbraw/zinc/67/95/92/711679592.db2.gz LGDWLYMEBAHCQK-SNVBAGLBSA-N 1 2 235.287 0.973 20 30 BCEDLO C=CC[N@@H+]1CC[C@@H]1CNC(=O)c1cc(C)no1 ZINC001038046868 711679594 /nfs/dbraw/zinc/67/95/94/711679594.db2.gz LGDWLYMEBAHCQK-SNVBAGLBSA-N 1 2 235.287 0.973 20 30 BCEDLO C#CCOCCO[NH+]=C(N)c1ccc(OC)cc1 ZINC000853655194 711695025 /nfs/dbraw/zinc/69/50/25/711695025.db2.gz SKBLAUYUDXWCPF-UHFFFAOYSA-N 1 2 248.282 0.982 20 30 BCEDLO CC#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)c2ccco2)C1 ZINC001076684538 711807697 /nfs/dbraw/zinc/80/76/97/711807697.db2.gz QTCGQKVYKBGDCY-GHMZBOCLSA-N 1 2 248.282 0.078 20 30 BCEDLO CC#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)c2ccco2)C1 ZINC001076684538 711807698 /nfs/dbraw/zinc/80/76/98/711807698.db2.gz QTCGQKVYKBGDCY-GHMZBOCLSA-N 1 2 248.282 0.078 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)C1CC(OC)C1 ZINC001038382585 711819793 /nfs/dbraw/zinc/81/97/93/711819793.db2.gz HQDKXRPCSDDNGM-MOENNCHZSA-N 1 2 236.315 0.235 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)C1CC(OC)C1 ZINC001038382585 711819795 /nfs/dbraw/zinc/81/97/95/711819795.db2.gz HQDKXRPCSDDNGM-MOENNCHZSA-N 1 2 236.315 0.235 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cncc(C)c1 ZINC001038126044 711820786 /nfs/dbraw/zinc/82/07/86/711820786.db2.gz NOKKAQZSHRDSNR-CYBMUJFWSA-N 1 2 243.310 0.827 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cncc(C)c1 ZINC001038126044 711820787 /nfs/dbraw/zinc/82/07/87/711820787.db2.gz NOKKAQZSHRDSNR-CYBMUJFWSA-N 1 2 243.310 0.827 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cncc(C)c1 ZINC001038126046 711820789 /nfs/dbraw/zinc/82/07/89/711820789.db2.gz NOKKAQZSHRDSNR-ZDUSSCGKSA-N 1 2 243.310 0.827 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cncc(C)c1 ZINC001038126046 711820790 /nfs/dbraw/zinc/82/07/90/711820790.db2.gz NOKKAQZSHRDSNR-ZDUSSCGKSA-N 1 2 243.310 0.827 20 30 BCEDLO C=CCCC(=O)N1CC[NH2+][C@H](c2cnn(C)c2)C1 ZINC000913470632 711822702 /nfs/dbraw/zinc/82/27/02/711822702.db2.gz WXFITGICCOHXDS-LBPRGKRZSA-N 1 2 248.330 0.859 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2cccc(=O)[nH]2)C1 ZINC001030183736 711827565 /nfs/dbraw/zinc/82/75/65/711827565.db2.gz VBWKHNZMNLIFGO-UHFFFAOYSA-N 1 2 245.282 0.225 20 30 BCEDLO C=CCn1cc(C(=O)NC2C[NH+](CCC)C2)nn1 ZINC001031068997 711861866 /nfs/dbraw/zinc/86/18/66/711861866.db2.gz JIPHZAXRXGVYAE-UHFFFAOYSA-N 1 2 249.318 0.288 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cccc(C)n1 ZINC001038069132 711881143 /nfs/dbraw/zinc/88/11/43/711881143.db2.gz KOQSCCJGHSILGH-GFCCVEGCSA-N 1 2 243.310 0.827 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cccc(C)n1 ZINC001038069132 711881146 /nfs/dbraw/zinc/88/11/46/711881146.db2.gz KOQSCCJGHSILGH-GFCCVEGCSA-N 1 2 243.310 0.827 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@H]1CC1(C)C ZINC001032359318 711914057 /nfs/dbraw/zinc/91/40/57/711914057.db2.gz NZSALXKNDJQCKW-SRVKXCTJSA-N 1 2 232.327 0.951 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@H]1CC1(C)C ZINC001032359318 711914059 /nfs/dbraw/zinc/91/40/59/711914059.db2.gz NZSALXKNDJQCKW-SRVKXCTJSA-N 1 2 232.327 0.951 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1CCCCO1 ZINC001032354476 711914159 /nfs/dbraw/zinc/91/41/59/711914159.db2.gz LRSAJUQKQNAVEB-RWMBFGLXSA-N 1 2 248.326 0.474 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1CCCCO1 ZINC001032354476 711914160 /nfs/dbraw/zinc/91/41/60/711914160.db2.gz LRSAJUQKQNAVEB-RWMBFGLXSA-N 1 2 248.326 0.474 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)CC(C)(C)O ZINC001032380081 711915604 /nfs/dbraw/zinc/91/56/04/711915604.db2.gz QUNFWJSGYDTVJU-QWRGUYRKSA-N 1 2 236.315 0.066 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)CC(C)(C)O ZINC001032380081 711915605 /nfs/dbraw/zinc/91/56/05/711915605.db2.gz QUNFWJSGYDTVJU-QWRGUYRKSA-N 1 2 236.315 0.066 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@H]1CC1(F)F ZINC001032391876 711916574 /nfs/dbraw/zinc/91/65/74/711916574.db2.gz MPPOKKRUZDFJPH-GUBZILKMSA-N 1 2 240.253 0.560 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@H]1CC1(F)F ZINC001032391876 711916575 /nfs/dbraw/zinc/91/65/75/711916575.db2.gz MPPOKKRUZDFJPH-GUBZILKMSA-N 1 2 240.253 0.560 20 30 BCEDLO C=CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cnco1 ZINC001032548241 711924785 /nfs/dbraw/zinc/92/47/85/711924785.db2.gz IMIXQMDCBILVPG-UWVGGRQHSA-N 1 2 233.271 0.759 20 30 BCEDLO C=CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cnco1 ZINC001032548241 711924786 /nfs/dbraw/zinc/92/47/86/711924786.db2.gz IMIXQMDCBILVPG-UWVGGRQHSA-N 1 2 233.271 0.759 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H](F)C(C)C ZINC001032572787 711926634 /nfs/dbraw/zinc/92/66/34/711926634.db2.gz AHHMCKPFXJXDNO-SDDRHHMPSA-N 1 2 238.306 0.899 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H](F)C(C)C ZINC001032572787 711926636 /nfs/dbraw/zinc/92/66/36/711926636.db2.gz AHHMCKPFXJXDNO-SDDRHHMPSA-N 1 2 238.306 0.899 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1OCC[C@H]1C ZINC001032635606 711930108 /nfs/dbraw/zinc/93/01/08/711930108.db2.gz UVVOFGSJSOXBTO-VOAKCMCISA-N 1 2 248.326 0.330 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1OCC[C@H]1C ZINC001032635606 711930109 /nfs/dbraw/zinc/93/01/09/711930109.db2.gz UVVOFGSJSOXBTO-VOAKCMCISA-N 1 2 248.326 0.330 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@]1(C)CCOC1 ZINC001032702638 711933411 /nfs/dbraw/zinc/93/34/11/711933411.db2.gz VFEKRMMNGSGJEW-SGMGOOAPSA-N 1 2 248.326 0.331 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@]1(C)CCOC1 ZINC001032702638 711933413 /nfs/dbraw/zinc/93/34/13/711933413.db2.gz VFEKRMMNGSGJEW-SGMGOOAPSA-N 1 2 248.326 0.331 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1ccn[nH]1 ZINC001038078890 711937372 /nfs/dbraw/zinc/93/73/72/711937372.db2.gz VEJHZUQOPBNPRX-JTQLQIEISA-N 1 2 232.287 0.237 20 30 BCEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1ccn[nH]1 ZINC001038078890 711937374 /nfs/dbraw/zinc/93/73/74/711937374.db2.gz VEJHZUQOPBNPRX-JTQLQIEISA-N 1 2 232.287 0.237 20 30 BCEDLO CN(C(=O)Cc1c[nH+]c[nH]1)[C@H]1CCN(CC#N)C1 ZINC001033458255 711991943 /nfs/dbraw/zinc/99/19/43/711991943.db2.gz OYUFIBGOFYULOB-NSHDSACASA-N 1 2 247.302 0.008 20 30 BCEDLO C=CC[N@@H+]1CCO[C@@H](CNC(=O)[C@@H]2C[C@H]2C)C1 ZINC001035476374 712134357 /nfs/dbraw/zinc/13/43/57/712134357.db2.gz REPZEXLOSLKAJG-GRYCIOLGSA-N 1 2 238.331 0.645 20 30 BCEDLO C=CC[N@H+]1CCO[C@@H](CNC(=O)[C@@H]2C[C@H]2C)C1 ZINC001035476374 712134358 /nfs/dbraw/zinc/13/43/58/712134358.db2.gz REPZEXLOSLKAJG-GRYCIOLGSA-N 1 2 238.331 0.645 20 30 BCEDLO C[C@H](CC#N)N[NH+]=Cc1cnc(N)nc1 ZINC000379775555 712398759 /nfs/dbraw/zinc/39/87/59/712398759.db2.gz CRYRNDIKHSPPQT-SSDOTTSWSA-N 1 2 204.237 0.115 20 30 BCEDLO N#C[C@H]1CCC[N@@H+](C[C@@H](O)CC2(O)CCC2)C1 ZINC000932153248 712715727 /nfs/dbraw/zinc/71/57/27/712715727.db2.gz XWLFMIMQVFSZEY-NEPJUHHUSA-N 1 2 238.331 0.888 20 30 BCEDLO N#C[C@H]1CCC[N@H+](C[C@@H](O)CC2(O)CCC2)C1 ZINC000932153248 712715729 /nfs/dbraw/zinc/71/57/29/712715729.db2.gz XWLFMIMQVFSZEY-NEPJUHHUSA-N 1 2 238.331 0.888 20 30 BCEDLO CCc1c[nH]c(CC(=O)NCCCC#N)[nH+]1 ZINC000602132036 349458758 /nfs/dbraw/zinc/45/87/58/349458758.db2.gz WJGKFWKUDKZFGS-UHFFFAOYSA-N 1 2 220.276 0.935 20 30 BCEDLO COCCN(CC#N)C(=O)[C@@H]1C[C@H]1c1c[nH+]c[nH]1 ZINC000602158092 349464419 /nfs/dbraw/zinc/46/44/19/349464419.db2.gz KKBHNEIFLPFBFF-NXEZZACHSA-N 1 2 248.286 0.512 20 30 BCEDLO COCCN(CC#N)C(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1 ZINC000602158092 349464422 /nfs/dbraw/zinc/46/44/22/349464422.db2.gz KKBHNEIFLPFBFF-NXEZZACHSA-N 1 2 248.286 0.512 20 30 BCEDLO Cc1cn2ccc(C(=O)N[C@H](C#N)CO)cc2[nH+]1 ZINC000602158526 349465454 /nfs/dbraw/zinc/46/54/54/349465454.db2.gz NKXMLIONXXWCHJ-SNVBAGLBSA-N 1 2 244.254 0.257 20 30 BCEDLO C#CC[NH+](CC#C)CCn1c(C)csc1=O ZINC000174529442 192026081 /nfs/dbraw/zinc/02/60/81/192026081.db2.gz MBAWKKLAKLLGBV-UHFFFAOYSA-N 1 2 234.324 0.787 20 30 BCEDLO N#CC1(CNC(=O)N[C@H]2Cc3c[nH+]cn3C2)CC1 ZINC000602306022 349498732 /nfs/dbraw/zinc/49/87/32/349498732.db2.gz KKUPMLNPONDKSV-VIFPVBQESA-N 1 2 245.286 0.411 20 30 BCEDLO CC(C)CC[N@H+](CCC#N)CC(=O)NC(N)=O ZINC000072691972 398185644 /nfs/dbraw/zinc/18/56/44/398185644.db2.gz RPQBBKBNRYKBPU-UHFFFAOYSA-N 1 2 240.307 0.443 20 30 BCEDLO CC(C)CC[N@@H+](CCC#N)CC(=O)NC(N)=O ZINC000072691972 398185648 /nfs/dbraw/zinc/18/56/48/398185648.db2.gz RPQBBKBNRYKBPU-UHFFFAOYSA-N 1 2 240.307 0.443 20 30 BCEDLO C#CC[N@H+]1CCN(CCC(=O)OC)C[C@@H]1C ZINC000182117252 136218713 /nfs/dbraw/zinc/21/87/13/136218713.db2.gz ZFYGWGXNTBSMIV-NSHDSACASA-N 1 2 224.304 0.189 20 30 BCEDLO C#CC[N@@H+]1CCN(CCC(=O)OC)C[C@@H]1C ZINC000182117252 136218714 /nfs/dbraw/zinc/21/87/14/136218714.db2.gz ZFYGWGXNTBSMIV-NSHDSACASA-N 1 2 224.304 0.189 20 30 BCEDLO C=CCOCC[NH2+][C@@H](CC)C(=O)OC ZINC000308518459 398218768 /nfs/dbraw/zinc/21/87/68/398218768.db2.gz GKNZDOMOJRTAOA-VIFPVBQESA-N 1 2 201.266 0.730 20 30 BCEDLO C#CC[NH+](CC#C)CC(=O)N1CCCCC1 ZINC000076185399 398226465 /nfs/dbraw/zinc/22/64/65/398226465.db2.gz HMJPKIRMHUEVMC-UHFFFAOYSA-N 1 2 218.300 0.567 20 30 BCEDLO C#CCNC(=O)N[C@@H]1CCN(c2cccc[nH+]2)C1 ZINC000162859408 398226709 /nfs/dbraw/zinc/22/67/09/398226709.db2.gz IAYLNVZXDOJJTF-LLVKDONJSA-N 1 2 244.298 0.593 20 30 BCEDLO C=CCNC(=O)CNc1[nH+]cccc1OC ZINC000393839354 343991701 /nfs/dbraw/zinc/99/17/01/343991701.db2.gz GJURUPVKIRQDEV-UHFFFAOYSA-N 1 2 221.260 0.804 20 30 BCEDLO CCOC[C@H](O)CNc1cc(C)[nH+]cc1C#N ZINC000398988805 398242838 /nfs/dbraw/zinc/24/28/38/398242838.db2.gz IZMDBEPBNNEAOQ-LLVKDONJSA-N 1 2 235.287 0.493 20 30 BCEDLO C=CC(C)(C)C(=O)N1CC[NH+](CCO)CC1 ZINC000294313557 398260818 /nfs/dbraw/zinc/26/08/18/398260818.db2.gz JOWSOYODISJJQK-UHFFFAOYSA-N 1 2 226.320 0.335 20 30 BCEDLO C=C(C)CN(C)C(=O)NCC[NH+]1CCOCC1 ZINC000182106244 538961845 /nfs/dbraw/zinc/96/18/45/538961845.db2.gz XYAHYZGXAGQFSL-UHFFFAOYSA-N 1 2 241.335 0.536 20 30 BCEDLO C[C@@H]1[NH2+]CC[C@@H]1C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000583933194 342728052 /nfs/dbraw/zinc/72/80/52/342728052.db2.gz GJPFUQYLFMQVQX-BQBZGAKWSA-N 1 2 244.258 0.090 20 30 BCEDLO C=C(C)CS(=O)(=O)N1C[C@@H](C)[N@H+](C)[C@@H](C)C1 ZINC000336612282 342812572 /nfs/dbraw/zinc/81/25/72/342812572.db2.gz GVCKBJCCLOIIEJ-PHIMTYICSA-N 1 2 246.376 0.917 20 30 BCEDLO C=C(C)CS(=O)(=O)N1C[C@@H](C)[N@@H+](C)[C@@H](C)C1 ZINC000336612282 342812573 /nfs/dbraw/zinc/81/25/73/342812573.db2.gz GVCKBJCCLOIIEJ-PHIMTYICSA-N 1 2 246.376 0.917 20 30 BCEDLO CC#CC[NH2+][C@@H](C(=O)OCC)C1CCOCC1 ZINC000348774416 136238603 /nfs/dbraw/zinc/23/86/03/136238603.db2.gz KBTVRUXPRATRIM-GFCCVEGCSA-N 1 2 239.315 0.958 20 30 BCEDLO C=CCCN(C)C(=O)NC[C@@H]1COCC[N@@H+]1C ZINC000624730794 342823382 /nfs/dbraw/zinc/82/33/82/342823382.db2.gz OICKHWHYCQNFJT-LLVKDONJSA-N 1 2 241.335 0.535 20 30 BCEDLO C=CCCN(C)C(=O)NC[C@@H]1COCC[N@H+]1C ZINC000624730794 342823384 /nfs/dbraw/zinc/82/33/84/342823384.db2.gz OICKHWHYCQNFJT-LLVKDONJSA-N 1 2 241.335 0.535 20 30 BCEDLO Cn1cnc(C(=O)N[C@H]2CCn3cc[nH+]c3C2)c1 ZINC000330311870 398313221 /nfs/dbraw/zinc/31/32/21/398313221.db2.gz NYUNNRHAQYDZDI-VIFPVBQESA-N 1 2 245.286 0.936 20 30 BCEDLO CC(=O)C[N@@H+]1C[C@@H](C)N(CC#N)[C@@H](C)C1 ZINC000639699227 398325206 /nfs/dbraw/zinc/32/52/06/398325206.db2.gz WYKQALLPZVCRSX-AOOOYVTPSA-N 1 2 209.293 0.494 20 30 BCEDLO CC(=O)C[N@H+]1C[C@@H](C)N(CC#N)[C@@H](C)C1 ZINC000639699227 398325207 /nfs/dbraw/zinc/32/52/07/398325207.db2.gz WYKQALLPZVCRSX-AOOOYVTPSA-N 1 2 209.293 0.494 20 30 BCEDLO CC[C@H](CC#N)NC(=O)Cn1cc[nH+]c1 ZINC000308803107 259341125 /nfs/dbraw/zinc/34/11/25/259341125.db2.gz FIADATJUXZZYBI-SECBINFHSA-N 1 2 206.249 0.692 20 30 BCEDLO COCC1(C#N)CC[NH+]([C@H](C)C(=O)OC)CC1 ZINC000342001399 536800759 /nfs/dbraw/zinc/80/07/59/536800759.db2.gz ZSOKRXOHSJPYHX-SNVBAGLBSA-N 1 2 240.303 0.800 20 30 BCEDLO C[C@H](O)[C@@H]1C[N@H+](CC2(CC#N)CC2)CCO1 ZINC000602845699 349782803 /nfs/dbraw/zinc/78/28/03/349782803.db2.gz JVJOPTSXUGTTMP-QWRGUYRKSA-N 1 2 224.304 0.762 20 30 BCEDLO C[C@H](O)[C@@H]1C[N@@H+](CC2(CC#N)CC2)CCO1 ZINC000602845699 349782805 /nfs/dbraw/zinc/78/28/05/349782805.db2.gz JVJOPTSXUGTTMP-QWRGUYRKSA-N 1 2 224.304 0.762 20 30 BCEDLO N#CC1(F)CC[NH+]([C@@H]2CCCNC2=O)CC1 ZINC000352464497 136263850 /nfs/dbraw/zinc/26/38/50/136263850.db2.gz UTHBKACHNSMQBW-SECBINFHSA-N 1 2 225.267 0.593 20 30 BCEDLO COCC1(C#N)CC[NH+]([C@@H](C)C(=O)OC)CC1 ZINC000342001398 536802070 /nfs/dbraw/zinc/80/20/70/536802070.db2.gz ZSOKRXOHSJPYHX-JTQLQIEISA-N 1 2 240.303 0.800 20 30 BCEDLO C[C@@H]1C[NH+](Cc2ncccn2)C[C@@H](C)N1CC#N ZINC000602850741 349785672 /nfs/dbraw/zinc/78/56/72/349785672.db2.gz SAOZUIWBEXCYSJ-VXGBXAGGSA-N 1 2 245.330 0.895 20 30 BCEDLO C#CC[NH+]1CCN(c2c([N+](=O)[O-])ncn2C)CC1 ZINC000024202015 343070680 /nfs/dbraw/zinc/07/06/80/343070680.db2.gz JRWGFOWYCUDLFR-UHFFFAOYSA-N 1 2 249.274 0.084 20 30 BCEDLO C#CC[N@@H+](C)Cc1cn2cccnc2n1 ZINC000276998135 187238880 /nfs/dbraw/zinc/23/88/80/187238880.db2.gz NZXRWOCSPVOBIK-UHFFFAOYSA-N 1 2 200.245 0.794 20 30 BCEDLO C#CC[N@H+](C)Cc1cn2cccnc2n1 ZINC000276998135 187238881 /nfs/dbraw/zinc/23/88/81/187238881.db2.gz NZXRWOCSPVOBIK-UHFFFAOYSA-N 1 2 200.245 0.794 20 30 BCEDLO COCCn1cc(C[NH2+]CCC#N)cn1 ZINC000309035679 136274707 /nfs/dbraw/zinc/27/47/07/136274707.db2.gz HYKYVNBMQYUIBM-UHFFFAOYSA-N 1 2 208.265 0.533 20 30 BCEDLO C[C@@H](C#N)C(=O)N[C@@H]1CCN(c2cccc[nH+]2)C1 ZINC000338115555 136279507 /nfs/dbraw/zinc/27/95/07/136279507.db2.gz NFCWRIAOMDBVKG-WDEREUQCSA-N 1 2 244.298 0.936 20 30 BCEDLO C[C@H](C#N)C(=O)N[C@H]1CCN(c2cccc[nH+]2)C1 ZINC000338115552 136279557 /nfs/dbraw/zinc/27/95/57/136279557.db2.gz NFCWRIAOMDBVKG-MNOVXSKESA-N 1 2 244.298 0.936 20 30 BCEDLO CC#CC[NH2+]Cc1cn(Cc2c[nH]cn2)nn1 ZINC000641035079 362146030 /nfs/dbraw/zinc/14/60/30/362146030.db2.gz BUNTYLSVSAYTQZ-UHFFFAOYSA-N 1 2 230.275 0.162 20 30 BCEDLO COc1nccc(C[NH2+][C@H](C)CC#N)n1 ZINC000602871678 349803831 /nfs/dbraw/zinc/80/38/31/349803831.db2.gz UFVVCRPBDUHPTO-MRVPVSSYSA-N 1 2 206.249 0.877 20 30 BCEDLO C#CC[N@@H+](C)[C@@H](C(=O)OC)C1(OC)CCC1 ZINC000298260411 343265267 /nfs/dbraw/zinc/26/52/67/343265267.db2.gz FMLKXUWUXFAFQH-JTQLQIEISA-N 1 2 225.288 0.662 20 30 BCEDLO C#CC[N@H+](C)[C@@H](C(=O)OC)C1(OC)CCC1 ZINC000298260411 343265268 /nfs/dbraw/zinc/26/52/68/343265268.db2.gz FMLKXUWUXFAFQH-JTQLQIEISA-N 1 2 225.288 0.662 20 30 BCEDLO C#CCCNc1cc(NC[C@H](C)O)nc[nH+]1 ZINC000298260866 343266047 /nfs/dbraw/zinc/26/60/47/343266047.db2.gz OJGMMIZTRVZBMZ-VIFPVBQESA-N 1 2 220.276 0.705 20 30 BCEDLO C#CCCNc1cc(NC[C@H](C)O)[nH+]cn1 ZINC000298260866 343266049 /nfs/dbraw/zinc/26/60/49/343266049.db2.gz OJGMMIZTRVZBMZ-VIFPVBQESA-N 1 2 220.276 0.705 20 30 BCEDLO N#CCCCNC(=O)C=Cc1c[nH]c[nH+]1 ZINC000283270057 136286723 /nfs/dbraw/zinc/28/67/23/136286723.db2.gz VQMWWAMHNCAART-ONEGZZNKSA-N 1 2 204.233 0.843 20 30 BCEDLO CCn1cc[nH+]c1CN1CCN(CCC#N)CC1 ZINC000609260563 343396265 /nfs/dbraw/zinc/39/62/65/343396265.db2.gz WKIRICIHOQBEHY-UHFFFAOYSA-N 1 2 247.346 0.934 20 30 BCEDLO CC#CC[NH2+]Cc1cn(Cc2cncs2)nn1 ZINC000641088630 362211526 /nfs/dbraw/zinc/21/15/26/362211526.db2.gz JNVKMMPEYQDMMG-UHFFFAOYSA-N 1 2 247.327 0.896 20 30 BCEDLO Cn1cc(C[N@@H+]2C[C@@H](F)C[C@H]2CO)cc1C#N ZINC000335716998 136339737 /nfs/dbraw/zinc/33/97/37/136339737.db2.gz NZENSYJTFDXBKH-JQWIXIFHSA-N 1 2 237.278 0.801 20 30 BCEDLO Cn1cc(C[N@H+]2C[C@@H](F)C[C@H]2CO)cc1C#N ZINC000335716998 136339738 /nfs/dbraw/zinc/33/97/38/136339738.db2.gz NZENSYJTFDXBKH-JQWIXIFHSA-N 1 2 237.278 0.801 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)[C@@H]1CCSC1 ZINC000580557161 365763181 /nfs/dbraw/zinc/76/31/81/365763181.db2.gz IYLXNSSAOZQOMO-KOLCDFICSA-N 1 2 241.360 0.700 20 30 BCEDLO CCOC(=O)CC[N@@H+](CCC#N)CCOC ZINC000070844695 343513050 /nfs/dbraw/zinc/51/30/50/343513050.db2.gz QQJYNFUCVHVYQA-UHFFFAOYSA-N 1 2 228.292 0.802 20 30 BCEDLO CCOC(=O)CC[N@H+](CCC#N)CCOC ZINC000070844695 343513054 /nfs/dbraw/zinc/51/30/54/343513054.db2.gz QQJYNFUCVHVYQA-UHFFFAOYSA-N 1 2 228.292 0.802 20 30 BCEDLO CC(C)[C@@](C)(C#N)NC(=O)Cn1cc[nH+]c1 ZINC000048393249 343580276 /nfs/dbraw/zinc/58/02/76/343580276.db2.gz ZINHSDFVMDIULK-LLVKDONJSA-N 1 2 220.276 0.938 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CCC[C@@](O)(CC)C1 ZINC000602983571 349835958 /nfs/dbraw/zinc/83/59/58/349835958.db2.gz NFCBPVQLXXZVAQ-PWSUYJOCSA-N 1 2 227.304 0.951 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CCC[C@@](O)(CC)C1 ZINC000602983571 349835959 /nfs/dbraw/zinc/83/59/59/349835959.db2.gz NFCBPVQLXXZVAQ-PWSUYJOCSA-N 1 2 227.304 0.951 20 30 BCEDLO CC#CC[NH2+]Cc1cn(C[C@H]2CC[C@H](C)O2)nn1 ZINC000641189351 362264338 /nfs/dbraw/zinc/26/43/38/362264338.db2.gz GFZVWHMCRDZQEH-WCQYABFASA-N 1 2 248.330 0.959 20 30 BCEDLO C=CCC[C@H](O)Cn1cc(C[NH2+]CC#CC)nn1 ZINC000641213005 362275138 /nfs/dbraw/zinc/27/51/38/362275138.db2.gz WYXBIGCEQQKCIX-ZDUSSCGKSA-N 1 2 248.330 0.718 20 30 BCEDLO C[N@H+](CCO)Cc1cn(CC2(C#N)CCC2)nn1 ZINC000603257771 349901572 /nfs/dbraw/zinc/90/15/72/349901572.db2.gz WUJNNPHQEICPGU-UHFFFAOYSA-N 1 2 249.318 0.396 20 30 BCEDLO C[N@@H+](CCO)Cc1cn(CC2(C#N)CCC2)nn1 ZINC000603257771 349901573 /nfs/dbraw/zinc/90/15/73/349901573.db2.gz WUJNNPHQEICPGU-UHFFFAOYSA-N 1 2 249.318 0.396 20 30 BCEDLO N#CC1(C[C@@H](O)C[NH2+]Cc2ccn[nH]2)CC1 ZINC000600719391 344362454 /nfs/dbraw/zinc/36/24/54/344362454.db2.gz SKDJSPILYXTFSV-SNVBAGLBSA-N 1 2 220.276 0.554 20 30 BCEDLO CC[N@@H+](CC(=O)NC1CC1)C[C@H](C)C#N ZINC000042323976 344450549 /nfs/dbraw/zinc/45/05/49/344450549.db2.gz HCTQUFVHVJRLNF-SECBINFHSA-N 1 2 209.293 0.747 20 30 BCEDLO CC[N@H+](CC(=O)NC1CC1)C[C@H](C)C#N ZINC000042323976 344450551 /nfs/dbraw/zinc/45/05/51/344450551.db2.gz HCTQUFVHVJRLNF-SECBINFHSA-N 1 2 209.293 0.747 20 30 BCEDLO N#Cc1cc(C(=O)N2CCc3[nH]c[nH+]c3C2)c[nH]1 ZINC000590379280 347052887 /nfs/dbraw/zinc/05/28/87/347052887.db2.gz ONFSEZCNXDKBTL-UHFFFAOYSA-N 1 2 241.254 0.808 20 30 BCEDLO N#Cc1cc(C(=O)N2CCc3[nH+]c[nH]c3C2)c[nH]1 ZINC000590379280 347052890 /nfs/dbraw/zinc/05/28/90/347052890.db2.gz ONFSEZCNXDKBTL-UHFFFAOYSA-N 1 2 241.254 0.808 20 30 BCEDLO CNC(=O)[C@@H]1CCC[N@@H+]1Cc1ccnc(C#N)c1 ZINC000068766233 344494447 /nfs/dbraw/zinc/49/44/47/344494447.db2.gz VDHQYYXEWPHRPY-LBPRGKRZSA-N 1 2 244.298 0.664 20 30 BCEDLO CNC(=O)[C@@H]1CCC[N@H+]1Cc1ccnc(C#N)c1 ZINC000068766233 344494450 /nfs/dbraw/zinc/49/44/50/344494450.db2.gz VDHQYYXEWPHRPY-LBPRGKRZSA-N 1 2 244.298 0.664 20 30 BCEDLO C[C@H](CC#N)[NH2+]CC(=O)N(C)CC(F)(F)F ZINC000381711442 344538338 /nfs/dbraw/zinc/53/83/38/344538338.db2.gz KGSRHRRUQBQJSQ-SSDOTTSWSA-N 1 2 237.225 0.899 20 30 BCEDLO C[C@H](Cn1cc[nH+]c1)NC(=O)[C@@H](C)C#N ZINC000044825455 344551103 /nfs/dbraw/zinc/55/11/03/344551103.db2.gz IMTJTXAQRBNOSQ-DTWKUNHWSA-N 1 2 206.249 0.547 20 30 BCEDLO C[C@H](C#N)C(=O)N[C@@H](C)Cn1cc[nH+]c1 ZINC000044825456 344551213 /nfs/dbraw/zinc/55/12/13/344551213.db2.gz IMTJTXAQRBNOSQ-BDAKNGLRSA-N 1 2 206.249 0.547 20 30 BCEDLO C[C@H](C#N)C(=O)N[C@H](C)Cn1cc[nH+]c1 ZINC000044825457 344551524 /nfs/dbraw/zinc/55/15/24/344551524.db2.gz IMTJTXAQRBNOSQ-RKDXNWHRSA-N 1 2 206.249 0.547 20 30 BCEDLO C=CC[C@@H](CO)Nc1cc(CO)cc[nH+]1 ZINC000641489182 362457730 /nfs/dbraw/zinc/45/77/30/362457730.db2.gz MVWHUSOEOQHANA-JTQLQIEISA-N 1 2 208.261 0.923 20 30 BCEDLO C=C(C)CCNS(=O)(=O)CCn1cc[nH+]c1 ZINC000641520414 362477884 /nfs/dbraw/zinc/47/78/84/362477884.db2.gz GBIYTKPUFQSIMI-UHFFFAOYSA-N 1 2 243.332 0.769 20 30 BCEDLO C#CCn1ccc(C[N@@H+](CC)[C@@H](C)C(N)=O)n1 ZINC000279663865 166207942 /nfs/dbraw/zinc/20/79/42/166207942.db2.gz DEVAUWHTBJDRGD-JTQLQIEISA-N 1 2 234.303 0.212 20 30 BCEDLO COCC#CC[N@@H+]1CCO[C@@H](CCF)C1 ZINC000626004672 344666116 /nfs/dbraw/zinc/66/61/16/344666116.db2.gz MBFUXIQPFPNUOP-NSHDSACASA-N 1 2 215.268 0.697 20 30 BCEDLO COCC#CC[N@H+]1CCO[C@@H](CCF)C1 ZINC000626004672 344666119 /nfs/dbraw/zinc/66/61/19/344666119.db2.gz MBFUXIQPFPNUOP-NSHDSACASA-N 1 2 215.268 0.697 20 30 BCEDLO C#CCn1ccc(C[N@H+](CC)[C@@H](C)C(N)=O)n1 ZINC000279663865 166207944 /nfs/dbraw/zinc/20/79/44/166207944.db2.gz DEVAUWHTBJDRGD-JTQLQIEISA-N 1 2 234.303 0.212 20 30 BCEDLO CCC#C[C@@H](C)[N@@H+]1CCO[C@H](CC(N)=O)C1 ZINC000626077929 344725704 /nfs/dbraw/zinc/72/57/04/344725704.db2.gz UCTLXIKCFXCBDG-GHMZBOCLSA-N 1 2 224.304 0.365 20 30 BCEDLO CCC#C[C@@H](C)[N@H+]1CCO[C@H](CC(N)=O)C1 ZINC000626077929 344725706 /nfs/dbraw/zinc/72/57/06/344725706.db2.gz UCTLXIKCFXCBDG-GHMZBOCLSA-N 1 2 224.304 0.365 20 30 BCEDLO Cn1nc2c(cc1=O)C[N@@H+](CCC#N)CC2 ZINC000078616656 344888481 /nfs/dbraw/zinc/88/84/81/344888481.db2.gz WEUYTZMABUNFRS-UHFFFAOYSA-N 1 2 218.260 0.052 20 30 BCEDLO Cn1nc2c(cc1=O)C[N@H+](CCC#N)CC2 ZINC000078616656 344888485 /nfs/dbraw/zinc/88/84/85/344888485.db2.gz WEUYTZMABUNFRS-UHFFFAOYSA-N 1 2 218.260 0.052 20 30 BCEDLO COC(=O)c1coc(CO[NH+]=C(N)CCO)c1 ZINC000121426440 344924908 /nfs/dbraw/zinc/92/49/08/344924908.db2.gz JNHASASGURSYJW-UHFFFAOYSA-N 1 2 242.231 0.237 20 30 BCEDLO C#CCNC(=O)NCC[N@@H+]1CCO[C@@H](CC)C1 ZINC000491731367 323082434 /nfs/dbraw/zinc/08/24/34/323082434.db2.gz PXHQBGJAUNCOTP-NSHDSACASA-N 1 2 239.319 0.030 20 30 BCEDLO C#CCNC(=O)NCC[N@H+]1CCO[C@@H](CC)C1 ZINC000491731367 323082435 /nfs/dbraw/zinc/08/24/35/323082435.db2.gz PXHQBGJAUNCOTP-NSHDSACASA-N 1 2 239.319 0.030 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@@H+]1CCOC2(CCC2)C1 ZINC000154220132 345021053 /nfs/dbraw/zinc/02/10/53/345021053.db2.gz HCQIKHQQUZKQPZ-NSHDSACASA-N 1 2 238.331 0.932 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@H+]1CCOC2(CCC2)C1 ZINC000154220132 345021056 /nfs/dbraw/zinc/02/10/56/345021056.db2.gz HCQIKHQQUZKQPZ-NSHDSACASA-N 1 2 238.331 0.932 20 30 BCEDLO C=CCCS(=O)(=O)N1CC[N@@H+](C)C(C)(C)C1 ZINC000641592400 362534469 /nfs/dbraw/zinc/53/44/69/362534469.db2.gz LEQUKOWRKHQTAO-UHFFFAOYSA-N 1 2 246.376 0.918 20 30 BCEDLO C=CCCS(=O)(=O)N1CC[N@H+](C)C(C)(C)C1 ZINC000641592400 362534472 /nfs/dbraw/zinc/53/44/72/362534472.db2.gz LEQUKOWRKHQTAO-UHFFFAOYSA-N 1 2 246.376 0.918 20 30 BCEDLO C#CCNC(=O)C1([NH+]2CCOCC2)CCCC1 ZINC000155735082 345100220 /nfs/dbraw/zinc/10/02/20/345100220.db2.gz QVYADEXRKAOPCG-UHFFFAOYSA-N 1 2 236.315 0.381 20 30 BCEDLO C=C(Cl)C[N@H+]1CC[C@@H](S(=O)(=O)NC)C1 ZINC000155876907 345110209 /nfs/dbraw/zinc/11/02/09/345110209.db2.gz XCVGKFZFJQWABA-MRVPVSSYSA-N 1 2 238.740 0.362 20 30 BCEDLO C=C(Cl)C[N@@H+]1CC[C@@H](S(=O)(=O)NC)C1 ZINC000155876907 345110211 /nfs/dbraw/zinc/11/02/11/345110211.db2.gz XCVGKFZFJQWABA-MRVPVSSYSA-N 1 2 238.740 0.362 20 30 BCEDLO CC1(C)COCC[N@@H+]1CCNC(=O)CC#N ZINC000408313330 345126186 /nfs/dbraw/zinc/12/61/86/345126186.db2.gz HUXQXMAUEIECGN-UHFFFAOYSA-N 1 2 225.292 0.127 20 30 BCEDLO CC1(C)COCC[N@H+]1CCNC(=O)CC#N ZINC000408313330 345126187 /nfs/dbraw/zinc/12/61/87/345126187.db2.gz HUXQXMAUEIECGN-UHFFFAOYSA-N 1 2 225.292 0.127 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@H+]1CCO[C@@H](CCC)C1 ZINC000248126067 345343146 /nfs/dbraw/zinc/34/31/46/345343146.db2.gz VKCKZWPHEHRLBY-NEPJUHHUSA-N 1 2 238.331 0.625 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@@H+]1CCO[C@@H](CCC)C1 ZINC000248126067 345343148 /nfs/dbraw/zinc/34/31/48/345343148.db2.gz VKCKZWPHEHRLBY-NEPJUHHUSA-N 1 2 238.331 0.625 20 30 BCEDLO C#CC[N@H+]1CC[C@H](S(=O)(=O)N2CCCC2)C1 ZINC000135728289 192088067 /nfs/dbraw/zinc/08/80/67/192088067.db2.gz CFTCDYANFUYNMS-NSHDSACASA-N 1 2 242.344 0.120 20 30 BCEDLO C#CC[N@@H+]1CC[C@H](S(=O)(=O)N2CCCC2)C1 ZINC000135728289 192088069 /nfs/dbraw/zinc/08/80/69/192088069.db2.gz CFTCDYANFUYNMS-NSHDSACASA-N 1 2 242.344 0.120 20 30 BCEDLO CC[N@H+](CCC#N)[C@H](C)C(=O)N(C)CCC#N ZINC000081040232 345459745 /nfs/dbraw/zinc/45/97/45/345459745.db2.gz ILPRKFWXRXTGTE-LLVKDONJSA-N 1 2 236.319 0.983 20 30 BCEDLO CC[N@@H+](CCC#N)[C@H](C)C(=O)N(C)CCC#N ZINC000081040232 345459746 /nfs/dbraw/zinc/45/97/46/345459746.db2.gz ILPRKFWXRXTGTE-LLVKDONJSA-N 1 2 236.319 0.983 20 30 BCEDLO CC#CCNC(=O)[C@@H]1C[C@H]1c1c[nH+]c[nH]1 ZINC000635748030 346047365 /nfs/dbraw/zinc/04/73/65/346047365.db2.gz YPQBPHILVWKHGX-RKDXNWHRSA-N 1 2 203.245 0.653 20 30 BCEDLO CC#CCNC(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1 ZINC000635748030 346047368 /nfs/dbraw/zinc/04/73/68/346047368.db2.gz YPQBPHILVWKHGX-RKDXNWHRSA-N 1 2 203.245 0.653 20 30 BCEDLO Cc1cn(C)nc1C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000580648372 365843149 /nfs/dbraw/zinc/84/31/49/365843149.db2.gz HJPLNEVNLYFTDL-LBPRGKRZSA-N 1 2 249.318 0.302 20 30 BCEDLO Cc1cn(C)nc1C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000580648371 365843427 /nfs/dbraw/zinc/84/34/27/365843427.db2.gz HJPLNEVNLYFTDL-GFCCVEGCSA-N 1 2 249.318 0.302 20 30 BCEDLO N#Cc1ccc(C[N@H+]2CCCC[C@@H]2C(N)=O)nc1 ZINC000580657428 365852896 /nfs/dbraw/zinc/85/28/96/365852896.db2.gz OGFAWPCFQFLGLO-GFCCVEGCSA-N 1 2 244.298 0.793 20 30 BCEDLO N#Cc1ccc(C[N@@H+]2CCCC[C@@H]2C(N)=O)nc1 ZINC000580657428 365852898 /nfs/dbraw/zinc/85/28/98/365852898.db2.gz OGFAWPCFQFLGLO-GFCCVEGCSA-N 1 2 244.298 0.793 20 30 BCEDLO CCOC1CC(C[NH+]2CC(O)(CC#N)C2)C1 ZINC000589821990 346739340 /nfs/dbraw/zinc/73/93/40/346739340.db2.gz FVAINWBINJIJDH-UHFFFAOYSA-N 1 2 224.304 0.762 20 30 BCEDLO Cn1cc(C[NH+]2CCN(CC#N)CC2)cc1C#N ZINC000191305974 347348808 /nfs/dbraw/zinc/34/88/08/347348808.db2.gz PYWSXUHXOYMRSM-UHFFFAOYSA-N 1 2 243.314 0.538 20 30 BCEDLO N#CC1CN(C(=O)[C@H]2CCn3cc[nH+]c3C2)C1 ZINC000590486141 347376311 /nfs/dbraw/zinc/37/63/11/347376311.db2.gz QMWOZQHMCQSNEM-JTQLQIEISA-N 1 2 230.271 0.427 20 30 BCEDLO C=C[C@](C)(O)C(=O)N(C)Cc1c[nH+]c[nH]1 ZINC000616921877 347451363 /nfs/dbraw/zinc/45/13/63/347451363.db2.gz GYRMADHXKSWWLS-JTQLQIEISA-N 1 2 209.249 0.305 20 30 BCEDLO C=C[C@](C)(O)C(=O)N(C)Cc1c[nH]c[nH+]1 ZINC000616921877 347451365 /nfs/dbraw/zinc/45/13/65/347451365.db2.gz GYRMADHXKSWWLS-JTQLQIEISA-N 1 2 209.249 0.305 20 30 BCEDLO C[C@@H]1[C@@H](C(=O)N[C@@](C)(C#N)C[NH+](C)C)C1(F)F ZINC000571527480 323146980 /nfs/dbraw/zinc/14/69/80/323146980.db2.gz XMMJOFNBEFMXJM-WEDXCCLWSA-N 1 2 245.273 0.848 20 30 BCEDLO N#CCCC[N@H+](C1CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000109767363 347465989 /nfs/dbraw/zinc/46/59/89/347465989.db2.gz WXWXJJKRXIRYKE-LLVKDONJSA-N 1 2 242.344 0.942 20 30 BCEDLO N#CCCC[N@@H+](C1CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000109767363 347465991 /nfs/dbraw/zinc/46/59/91/347465991.db2.gz WXWXJJKRXIRYKE-LLVKDONJSA-N 1 2 242.344 0.942 20 30 BCEDLO C=C[C@H]([NH2+]C[C@@H](C)CCOC)C(=O)OC ZINC000591377403 347651283 /nfs/dbraw/zinc/65/12/83/347651283.db2.gz ZBJBAUAFOJVUQK-UWVGGRQHSA-N 1 2 215.293 0.976 20 30 BCEDLO C[C@@H]1C[C@@H]1CNC(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000329090611 537991593 /nfs/dbraw/zinc/99/15/93/537991593.db2.gz JCQNDPZWHFVGGO-GMTAPVOTSA-N 1 2 241.335 0.477 20 30 BCEDLO C[C@@H]1C[C@@H]1CNC(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000329090611 537991605 /nfs/dbraw/zinc/99/16/05/537991605.db2.gz JCQNDPZWHFVGGO-GMTAPVOTSA-N 1 2 241.335 0.477 20 30 BCEDLO C=C[C@@H]([NH2+]C[C@@H]1CCO[C@H]1C=C)C(=O)OC ZINC000591610015 347683034 /nfs/dbraw/zinc/68/30/34/347683034.db2.gz ZOFBFCXCNFXJAZ-AXFHLTTASA-N 1 2 225.288 0.895 20 30 BCEDLO N#CC[C@@]1(O)CCN(c2cccc[nH+]2)C1 ZINC000591976880 347723530 /nfs/dbraw/zinc/72/35/30/347723530.db2.gz QQZASADYRIELDT-LLVKDONJSA-N 1 2 203.245 0.936 20 30 BCEDLO N#Cc1cnccc1C[N@H+]1CC[C@H](O)C1 ZINC000592066684 347726924 /nfs/dbraw/zinc/72/69/24/347726924.db2.gz GXMFXSRINTZEPP-NSHDSACASA-N 1 2 203.245 0.520 20 30 BCEDLO N#Cc1cnccc1C[N@@H+]1CC[C@H](O)C1 ZINC000592066684 347726926 /nfs/dbraw/zinc/72/69/26/347726926.db2.gz GXMFXSRINTZEPP-NSHDSACASA-N 1 2 203.245 0.520 20 30 BCEDLO C[C@@H](O)C[N@H+](CCO)Cc1ccncc1C#N ZINC000592121762 347736760 /nfs/dbraw/zinc/73/67/60/347736760.db2.gz CJMSSZUQOWCELL-SNVBAGLBSA-N 1 2 235.287 0.128 20 30 BCEDLO C[C@@H](O)C[N@@H+](CCO)Cc1ccncc1C#N ZINC000592121762 347736762 /nfs/dbraw/zinc/73/67/62/347736762.db2.gz CJMSSZUQOWCELL-SNVBAGLBSA-N 1 2 235.287 0.128 20 30 BCEDLO Cc1cc(C[N@@H+]2CC[C@@](O)(CC#N)C2)no1 ZINC000592147302 347740038 /nfs/dbraw/zinc/74/00/38/347740038.db2.gz NLWQUHWWJHFGQJ-NSHDSACASA-N 1 2 221.260 0.834 20 30 BCEDLO Cc1cc(C[N@H+]2CC[C@@](O)(CC#N)C2)no1 ZINC000592147302 347740040 /nfs/dbraw/zinc/74/00/40/347740040.db2.gz NLWQUHWWJHFGQJ-NSHDSACASA-N 1 2 221.260 0.834 20 30 BCEDLO COc1ncncc1C[NH2+]C[C@@H](C)C#N ZINC000592507538 347792173 /nfs/dbraw/zinc/79/21/73/347792173.db2.gz PEHGELCRUWMJEF-QMMMGPOBSA-N 1 2 206.249 0.734 20 30 BCEDLO C[C@@H](C#N)C[NH2+]Cc1cnc2c(C#N)cnn2c1 ZINC000592507645 347792304 /nfs/dbraw/zinc/79/23/04/347792304.db2.gz WLWHTAXRPYQDGM-VIFPVBQESA-N 1 2 240.270 0.850 20 30 BCEDLO CC1(C#N)C[NH+](C[C@H]2CNc3ccnn3C2)C1 ZINC000592516931 347793688 /nfs/dbraw/zinc/79/36/88/347793688.db2.gz HSJIWRKTGZKUAW-SNVBAGLBSA-N 1 2 231.303 0.770 20 30 BCEDLO C=C[C@@H](C(=O)OC)[NH+]1CCC(C2(O)CC2)CC1 ZINC000593048798 347844646 /nfs/dbraw/zinc/84/46/46/347844646.db2.gz HQOHCNQDXNOSQS-NSHDSACASA-N 1 2 239.315 0.951 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)c1cocn1 ZINC000593154265 347865999 /nfs/dbraw/zinc/86/59/99/347865999.db2.gz CHHMHJPUSGXFGV-JTQLQIEISA-N 1 2 222.248 0.248 20 30 BCEDLO C=CCOCC(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000593154918 347866694 /nfs/dbraw/zinc/86/66/94/347866694.db2.gz XZQKLPAKFKVBHT-LLVKDONJSA-N 1 2 225.292 0.149 20 30 BCEDLO C[C@H]1C[C@@H]1C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000593155029 347866770 /nfs/dbraw/zinc/86/67/70/347866770.db2.gz YZIDQUAUEDNFIQ-QXEWZRGKSA-N 1 2 209.293 0.602 20 30 BCEDLO C=CCCOCC(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000593155267 347867037 /nfs/dbraw/zinc/86/70/37/347867037.db2.gz HMUQGYAPCIQDJY-GFCCVEGCSA-N 1 2 239.319 0.539 20 30 BCEDLO CC[C@H](C#N)C(=O)NCC[N@@H+]1CCOC[C@H]1C ZINC000593450232 347898102 /nfs/dbraw/zinc/89/81/02/347898102.db2.gz JDFISJKOGZGJJW-GHMZBOCLSA-N 1 2 239.319 0.373 20 30 BCEDLO CC[C@H](C#N)C(=O)NCC[N@H+]1CCOC[C@H]1C ZINC000593450232 347898106 /nfs/dbraw/zinc/89/81/06/347898106.db2.gz JDFISJKOGZGJJW-GHMZBOCLSA-N 1 2 239.319 0.373 20 30 BCEDLO N#Cc1ccc(C[N@H+]2C[C@@H]3C[C@H]2C[S@@]3=O)o1 ZINC000593689336 347927455 /nfs/dbraw/zinc/92/74/55/347927455.db2.gz SKUYUVGJBORIDZ-DCVWNHFUSA-N 1 2 236.296 0.856 20 30 BCEDLO N#Cc1ccc(C[N@@H+]2C[C@@H]3C[C@H]2C[S@@]3=O)o1 ZINC000593689336 347927457 /nfs/dbraw/zinc/92/74/57/347927457.db2.gz SKUYUVGJBORIDZ-DCVWNHFUSA-N 1 2 236.296 0.856 20 30 BCEDLO CC[C@H](C#N)C(=O)N[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000593540584 347909431 /nfs/dbraw/zinc/90/94/31/347909431.db2.gz CKFADOIZPPIGEQ-BDAKNGLRSA-N 1 2 232.287 0.933 20 30 BCEDLO CC[C@H](C#N)C(=O)N[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000593540584 347909433 /nfs/dbraw/zinc/90/94/33/347909433.db2.gz CKFADOIZPPIGEQ-BDAKNGLRSA-N 1 2 232.287 0.933 20 30 BCEDLO CC[C@@H](C#N)C(=O)N[C@@H]1CCn2cc[nH+]c2C1 ZINC000593618797 347916093 /nfs/dbraw/zinc/91/60/93/347916093.db2.gz VDIMFKHCGRTMCD-VHSXEESVSA-N 1 2 232.287 0.864 20 30 BCEDLO C[N@H+](Cc1cccc(C#N)c1)[C@H]1CC(=O)NC1=O ZINC000593920017 347963187 /nfs/dbraw/zinc/96/31/87/347963187.db2.gz GLMXSHVUVZBAMQ-NSHDSACASA-N 1 2 243.266 0.405 20 30 BCEDLO C[N@@H+](Cc1cccc(C#N)c1)[C@H]1CC(=O)NC1=O ZINC000593920017 347963190 /nfs/dbraw/zinc/96/31/90/347963190.db2.gz GLMXSHVUVZBAMQ-NSHDSACASA-N 1 2 243.266 0.405 20 30 BCEDLO N#Cc1ccc(C[N@H+]2CC[C@](F)(CO)C2)nc1 ZINC000593985984 347978700 /nfs/dbraw/zinc/97/87/00/347978700.db2.gz RYNXZTGJAAQHAG-GFCCVEGCSA-N 1 2 235.262 0.860 20 30 BCEDLO N#Cc1ccc(C[N@@H+]2CC[C@](F)(CO)C2)nc1 ZINC000593985984 347978703 /nfs/dbraw/zinc/97/87/03/347978703.db2.gz RYNXZTGJAAQHAG-GFCCVEGCSA-N 1 2 235.262 0.860 20 30 BCEDLO C[N@H+](CCO)Cc1cn(CC2(CC#N)CC2)nn1 ZINC000594652305 348090555 /nfs/dbraw/zinc/09/05/55/348090555.db2.gz RCTSGPSGHZXPND-UHFFFAOYSA-N 1 2 249.318 0.396 20 30 BCEDLO C[N@@H+](CCO)Cc1cn(CC2(CC#N)CC2)nn1 ZINC000594652305 348090556 /nfs/dbraw/zinc/09/05/56/348090556.db2.gz RCTSGPSGHZXPND-UHFFFAOYSA-N 1 2 249.318 0.396 20 30 BCEDLO CN1CC[N@H+](CCc2ccc(C#N)cc2)CC1=O ZINC000595329357 348227600 /nfs/dbraw/zinc/22/76/00/348227600.db2.gz FYCRQARWCGOYQA-UHFFFAOYSA-N 1 2 243.310 0.875 20 30 BCEDLO CN1CC[N@@H+](CCc2ccc(C#N)cc2)CC1=O ZINC000595329357 348227601 /nfs/dbraw/zinc/22/76/01/348227601.db2.gz FYCRQARWCGOYQA-UHFFFAOYSA-N 1 2 243.310 0.875 20 30 BCEDLO C=C[C@@H](C(=O)OC)N(C)Cc1[nH]cc[nH+]1 ZINC000595402412 348239307 /nfs/dbraw/zinc/23/93/07/348239307.db2.gz YVMGOHRCCZIXLX-QMMMGPOBSA-N 1 2 209.249 0.569 20 30 BCEDLO C[C@@H](C#N)C[N@H+](CCc1c[nH]nn1)C1CC1 ZINC000595390404 348244081 /nfs/dbraw/zinc/24/40/81/348244081.db2.gz VXNGPJJNPWUGDC-VIFPVBQESA-N 1 2 219.292 0.971 20 30 BCEDLO C[C@@H](C#N)C[N@@H+](CCc1c[nH]nn1)C1CC1 ZINC000595390404 348244082 /nfs/dbraw/zinc/24/40/82/348244082.db2.gz VXNGPJJNPWUGDC-VIFPVBQESA-N 1 2 219.292 0.971 20 30 BCEDLO C[C@@H](C#N)C[N@H+](CCc1cn[nH]n1)C1CC1 ZINC000595390404 348244085 /nfs/dbraw/zinc/24/40/85/348244085.db2.gz VXNGPJJNPWUGDC-VIFPVBQESA-N 1 2 219.292 0.971 20 30 BCEDLO C[C@@H](C#N)C[N@@H+](CCc1cn[nH]n1)C1CC1 ZINC000595390404 348244089 /nfs/dbraw/zinc/24/40/89/348244089.db2.gz VXNGPJJNPWUGDC-VIFPVBQESA-N 1 2 219.292 0.971 20 30 BCEDLO CCN1OC[C@H]([NH+]2CCC(C)(C#N)CC2)C1=O ZINC000595427622 348247577 /nfs/dbraw/zinc/24/75/77/348247577.db2.gz AHDSYYDHRRYWCT-JTQLQIEISA-N 1 2 237.303 0.774 20 30 BCEDLO CO[C@H](C[NH+]1CC(C)(C#N)C1)[C@@H]1CCOC1 ZINC000595465275 348257953 /nfs/dbraw/zinc/25/79/53/348257953.db2.gz BJJWBDGTAIKIHJ-GHMZBOCLSA-N 1 2 224.304 0.883 20 30 BCEDLO C=CCCCC[NH2+][C@@](C)(CO)C(=O)OC ZINC000595534481 348276151 /nfs/dbraw/zinc/27/61/51/348276151.db2.gz UUTSRVMCTQMBJW-NSHDSACASA-N 1 2 215.293 0.856 20 30 BCEDLO C[C@@H](C#N)[N@H+](CC[C@@H]1CCNC1=O)C1CC1 ZINC000595710126 348322006 /nfs/dbraw/zinc/32/20/06/348322006.db2.gz NCEJRBFGTABNTO-UWVGGRQHSA-N 1 2 221.304 0.889 20 30 BCEDLO C[C@@H](C#N)[N@@H+](CC[C@@H]1CCNC1=O)C1CC1 ZINC000595710126 348322009 /nfs/dbraw/zinc/32/20/09/348322009.db2.gz NCEJRBFGTABNTO-UWVGGRQHSA-N 1 2 221.304 0.889 20 30 BCEDLO CC[N@H+](CCC(=O)NC(=O)NC)[C@H](C)C#N ZINC000595812954 348352071 /nfs/dbraw/zinc/35/20/71/348352071.db2.gz POZKZCYOWIWHSU-MRVPVSSYSA-N 1 2 226.280 0.066 20 30 BCEDLO CC[N@@H+](CCC(=O)NC(=O)NC)[C@H](C)C#N ZINC000595812954 348352075 /nfs/dbraw/zinc/35/20/75/348352075.db2.gz POZKZCYOWIWHSU-MRVPVSSYSA-N 1 2 226.280 0.066 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CC[C@@](C)(C#N)C1 ZINC000595835814 348369967 /nfs/dbraw/zinc/36/99/67/348369967.db2.gz UOFMHGVUQLSYCS-NSHDSACASA-N 1 2 207.277 0.524 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CC[C@@](C)(C#N)C1 ZINC000595835814 348369968 /nfs/dbraw/zinc/36/99/68/348369968.db2.gz UOFMHGVUQLSYCS-NSHDSACASA-N 1 2 207.277 0.524 20 30 BCEDLO CN1CC[C@@H]([N@@H+]2CC[C@](C)(C#N)C2)C1=O ZINC000595839317 348372367 /nfs/dbraw/zinc/37/23/67/348372367.db2.gz HTMAKUNWIMMBFV-MWLCHTKSSA-N 1 2 207.277 0.453 20 30 BCEDLO CN1CC[C@@H]([N@H+]2CC[C@](C)(C#N)C2)C1=O ZINC000595839317 348372369 /nfs/dbraw/zinc/37/23/69/348372369.db2.gz HTMAKUNWIMMBFV-MWLCHTKSSA-N 1 2 207.277 0.453 20 30 BCEDLO CNS(=O)(=O)CCC[N@@H+]1CC[C@](C)(C#N)C1 ZINC000595839541 348372680 /nfs/dbraw/zinc/37/26/80/348372680.db2.gz JCXSYGLLUDVKDF-SNVBAGLBSA-N 1 2 245.348 0.161 20 30 BCEDLO CNS(=O)(=O)CCC[N@H+]1CC[C@](C)(C#N)C1 ZINC000595839541 348372681 /nfs/dbraw/zinc/37/26/81/348372681.db2.gz JCXSYGLLUDVKDF-SNVBAGLBSA-N 1 2 245.348 0.161 20 30 BCEDLO C[C@]1(C#N)CCN(CC[NH+]2CCOCC2)C1 ZINC000595839984 348373477 /nfs/dbraw/zinc/37/34/77/348373477.db2.gz NFQCNPSAFODKSK-GFCCVEGCSA-N 1 2 223.320 0.554 20 30 BCEDLO C[C@]1(C#N)CC[N@H+](CCN2CCNC2=O)C1 ZINC000595842838 348379406 /nfs/dbraw/zinc/37/94/06/348379406.db2.gz VQSGDQBGBOILNC-LLVKDONJSA-N 1 2 222.292 0.247 20 30 BCEDLO C[C@]1(C#N)CC[N@@H+](CCN2CCNC2=O)C1 ZINC000595842838 348379410 /nfs/dbraw/zinc/37/94/10/348379410.db2.gz VQSGDQBGBOILNC-LLVKDONJSA-N 1 2 222.292 0.247 20 30 BCEDLO C[C@@H]1C[N@H+](CCN2CC[C@@](C)(C#N)C2)CCO1 ZINC000595844215 348382148 /nfs/dbraw/zinc/38/21/48/348382148.db2.gz RREPKZUJRINPJM-OLZOCXBDSA-N 1 2 237.347 0.943 20 30 BCEDLO C[C@@H]1C[N@@H+](CCN2CC[C@@](C)(C#N)C2)CCO1 ZINC000595844215 348382151 /nfs/dbraw/zinc/38/21/51/348382151.db2.gz RREPKZUJRINPJM-OLZOCXBDSA-N 1 2 237.347 0.943 20 30 BCEDLO C[C@@H]1CN(CC[N@@H+]2CC[C@@](C)(C#N)C2)CCO1 ZINC000595844215 348382155 /nfs/dbraw/zinc/38/21/55/348382155.db2.gz RREPKZUJRINPJM-OLZOCXBDSA-N 1 2 237.347 0.943 20 30 BCEDLO C[C@@H]1CN(CC[N@H+]2CC[C@@](C)(C#N)C2)CCO1 ZINC000595844215 348382158 /nfs/dbraw/zinc/38/21/58/348382158.db2.gz RREPKZUJRINPJM-OLZOCXBDSA-N 1 2 237.347 0.943 20 30 BCEDLO CN1CCC[C@@H]([N@@H+]2CC[C@@](C)(C#N)C2)C1=O ZINC000595845012 348354336 /nfs/dbraw/zinc/35/43/36/348354336.db2.gz XNFXCGZRWMDFDK-PWSUYJOCSA-N 1 2 221.304 0.843 20 30 BCEDLO CN1CCC[C@@H]([N@H+]2CC[C@@](C)(C#N)C2)C1=O ZINC000595845012 348354337 /nfs/dbraw/zinc/35/43/37/348354337.db2.gz XNFXCGZRWMDFDK-PWSUYJOCSA-N 1 2 221.304 0.843 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1ccncc1C#N ZINC000595874111 348387159 /nfs/dbraw/zinc/38/71/59/348387159.db2.gz SYCYRCCAYWSXKC-LLVKDONJSA-N 1 2 203.245 0.590 20 30 BCEDLO CC(C)[NH2+]CC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000595930995 348392948 /nfs/dbraw/zinc/39/29/48/348392948.db2.gz DXBYHHGWFXRJFF-UHFFFAOYSA-N 1 2 232.247 0.090 20 30 BCEDLO N#Cc1cnnc(N2CC(n3cc[nH+]c3)C2)c1 ZINC000596163879 348459862 /nfs/dbraw/zinc/45/98/62/348459862.db2.gz SEGKFFGYKWSUTI-UHFFFAOYSA-N 1 2 226.243 0.606 20 30 BCEDLO Cn1c[nH+]cc1CCn1ccc(C#N)cc1=O ZINC000596315079 348505183 /nfs/dbraw/zinc/50/51/83/348505183.db2.gz AURMRSSVTNYWIB-UHFFFAOYSA-N 1 2 228.255 0.696 20 30 BCEDLO C[C@@H](C#N)CNC(=O)N(C)Cc1c[nH+]c[nH]1 ZINC000596551412 348587328 /nfs/dbraw/zinc/58/73/28/348587328.db2.gz PEYNNXXVJUSJKN-QMMMGPOBSA-N 1 2 221.264 0.711 20 30 BCEDLO C[C@@H](C#N)CNC(=O)N(C)Cc1c[nH]c[nH+]1 ZINC000596551412 348587330 /nfs/dbraw/zinc/58/73/30/348587330.db2.gz PEYNNXXVJUSJKN-QMMMGPOBSA-N 1 2 221.264 0.711 20 30 BCEDLO C[C@@H](NC(=O)NC[C@H](C)C#N)c1[nH+]ccn1C ZINC000596552663 348576593 /nfs/dbraw/zinc/57/65/93/348576593.db2.gz UGLQPOHQWVZLBN-RKDXNWHRSA-N 1 2 235.291 0.940 20 30 BCEDLO C[C@@H](C#N)CNC(=O)N[C@@H](C)c1[nH+]ccn1C ZINC000596552662 348576789 /nfs/dbraw/zinc/57/67/89/348576789.db2.gz UGLQPOHQWVZLBN-IUCAKERBSA-N 1 2 235.291 0.940 20 30 BCEDLO CN(CC#N)C(=O)[C@H]1CCc2c[nH+]cn2C1 ZINC000597012394 348650366 /nfs/dbraw/zinc/65/03/66/348650366.db2.gz SFNDSLZYRKCPNA-VIFPVBQESA-N 1 2 218.260 0.427 20 30 BCEDLO C[C@H](CC#N)C(=O)NCC[N@@H+]1CCOC[C@@H]1C ZINC000597162285 348667251 /nfs/dbraw/zinc/66/72/51/348667251.db2.gz VDLRPQOPKDCWGQ-MNOVXSKESA-N 1 2 239.319 0.373 20 30 BCEDLO C[C@H](CC#N)C(=O)NCC[N@H+]1CCOC[C@@H]1C ZINC000597162285 348667254 /nfs/dbraw/zinc/66/72/54/348667254.db2.gz VDLRPQOPKDCWGQ-MNOVXSKESA-N 1 2 239.319 0.373 20 30 BCEDLO CCN(CC#N)C(=O)[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000596921902 348634527 /nfs/dbraw/zinc/63/45/27/348634527.db2.gz YADIFVFAYAJDLP-VIFPVBQESA-N 1 2 232.287 0.887 20 30 BCEDLO CCN(CC#N)C(=O)[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000596921902 348634528 /nfs/dbraw/zinc/63/45/28/348634528.db2.gz YADIFVFAYAJDLP-VIFPVBQESA-N 1 2 232.287 0.887 20 30 BCEDLO Cc1[nH+]c[nH]c1CNC(=O)[C@@H](C)CC#N ZINC000597332277 348719059 /nfs/dbraw/zinc/71/90/59/348719059.db2.gz CULVZDCUKGRTFB-ZETCQYMHSA-N 1 2 206.249 0.884 20 30 BCEDLO C[C@@H](C#N)CNC(=O)[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000597200891 348675054 /nfs/dbraw/zinc/67/50/54/348675054.db2.gz JYFODANGBWFUGR-DTWKUNHWSA-N 1 2 232.287 0.790 20 30 BCEDLO C[C@@H](C#N)CNC(=O)[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000597200891 348675056 /nfs/dbraw/zinc/67/50/56/348675056.db2.gz JYFODANGBWFUGR-DTWKUNHWSA-N 1 2 232.287 0.790 20 30 BCEDLO CNC(=O)C[N@H+](C)Cc1cc(C#N)cs1 ZINC000597249463 348707744 /nfs/dbraw/zinc/70/77/44/348707744.db2.gz JNYACZCKLYKLGG-UHFFFAOYSA-N 1 2 223.301 0.798 20 30 BCEDLO CNC(=O)C[N@@H+](C)Cc1cc(C#N)cs1 ZINC000597249463 348707748 /nfs/dbraw/zinc/70/77/48/348707748.db2.gz JNYACZCKLYKLGG-UHFFFAOYSA-N 1 2 223.301 0.798 20 30 BCEDLO C[C@H](CC#N)C(=O)N[C@H]1CCc2c[nH+]cn2C1 ZINC000597641548 348772731 /nfs/dbraw/zinc/77/27/31/348772731.db2.gz HJHSRHFTSLPBDP-ZJUUUORDSA-N 1 2 232.287 0.864 20 30 BCEDLO C[C@@H](CC#N)C(=O)N[C@H]1CCc2c[nH+]cn2C1 ZINC000597641545 348772934 /nfs/dbraw/zinc/77/29/34/348772934.db2.gz HJHSRHFTSLPBDP-UWVGGRQHSA-N 1 2 232.287 0.864 20 30 BCEDLO C[C@H]1C[N@H+](C[C@@H](O)CC(C)(C)C#N)CC(=O)N1 ZINC000598619889 349001994 /nfs/dbraw/zinc/00/19/94/349001994.db2.gz IKWACYDMRHZKLO-UWVGGRQHSA-N 1 2 239.319 0.107 20 30 BCEDLO C[C@H]1C[N@@H+](C[C@@H](O)CC(C)(C)C#N)CC(=O)N1 ZINC000598619889 349001996 /nfs/dbraw/zinc/00/19/96/349001996.db2.gz IKWACYDMRHZKLO-UWVGGRQHSA-N 1 2 239.319 0.107 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CC[C@H](C)[C@H](CO)C1 ZINC000598646104 349010482 /nfs/dbraw/zinc/01/04/82/349010482.db2.gz KWRSKVLUELKFOE-GARJFASQSA-N 1 2 227.304 0.664 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CC[C@H](C)[C@H](CO)C1 ZINC000598646104 349010484 /nfs/dbraw/zinc/01/04/84/349010484.db2.gz KWRSKVLUELKFOE-GARJFASQSA-N 1 2 227.304 0.664 20 30 BCEDLO C[N@@H+]1CCOC[C@H]1CNc1ncccc1C#N ZINC000599160799 349108668 /nfs/dbraw/zinc/10/86/68/349108668.db2.gz OGZDAOOSSILYAS-LLVKDONJSA-N 1 2 232.287 0.696 20 30 BCEDLO C[N@H+]1CCOC[C@H]1CNc1ncccc1C#N ZINC000599160799 349108671 /nfs/dbraw/zinc/10/86/71/349108671.db2.gz OGZDAOOSSILYAS-LLVKDONJSA-N 1 2 232.287 0.696 20 30 BCEDLO Cc1cc(NC[C@@H]2COCC[N@H+]2C)c(C#N)cn1 ZINC000599160933 349108620 /nfs/dbraw/zinc/10/86/20/349108620.db2.gz LXYXPCQWLQIRCY-GFCCVEGCSA-N 1 2 246.314 0.426 20 30 BCEDLO C[C@H](CC#N)C(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000598940319 349061891 /nfs/dbraw/zinc/06/18/91/349061891.db2.gz RCVBLUHDNGZGNN-BDAKNGLRSA-N 1 2 218.260 0.474 20 30 BCEDLO CC[C@@H](C#N)C(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000598940981 349062572 /nfs/dbraw/zinc/06/25/72/349062572.db2.gz ZTFLNIJIJJBWGG-DTWKUNHWSA-N 1 2 218.260 0.474 20 30 BCEDLO N#Cc1ccc(C(=O)N[C@@H]2Cc3c[nH+]cn3C2)[nH]1 ZINC000598943010 349062599 /nfs/dbraw/zinc/06/25/99/349062599.db2.gz DIXAKSZZDAOYIV-SECBINFHSA-N 1 2 241.254 0.438 20 30 BCEDLO Cc1cc(NC[C@@H]2COCC[N@@H+]2C)c(C#N)cn1 ZINC000599160933 349108624 /nfs/dbraw/zinc/10/86/24/349108624.db2.gz LXYXPCQWLQIRCY-GFCCVEGCSA-N 1 2 246.314 0.426 20 30 BCEDLO C[N@@H+]1CCOC[C@H]1CNc1ccc(C#N)nc1 ZINC000599161251 349108804 /nfs/dbraw/zinc/10/88/04/349108804.db2.gz NBTIBVFQGKGHTB-GFCCVEGCSA-N 1 2 232.287 0.696 20 30 BCEDLO C[N@H+]1CCOC[C@H]1CNc1ccc(C#N)nc1 ZINC000599161251 349108807 /nfs/dbraw/zinc/10/88/07/349108807.db2.gz NBTIBVFQGKGHTB-GFCCVEGCSA-N 1 2 232.287 0.696 20 30 BCEDLO COC(=O)C[C@H](O)CNc1cc(C)[nH+]cc1C#N ZINC000599166309 349109640 /nfs/dbraw/zinc/10/96/40/349109640.db2.gz ZDQLRCWTUCQEBC-JTQLQIEISA-N 1 2 249.270 0.020 20 30 BCEDLO C[C@H](CC#N)[NH2+]CC(=O)NC1CCCC1 ZINC000308927494 349123932 /nfs/dbraw/zinc/12/39/32/349123932.db2.gz DOIYZEDCRQHVFH-SECBINFHSA-N 1 2 209.293 0.937 20 30 BCEDLO C[C@@H](C#N)C[N@H+](CCc1cn(C)nn1)C1CC1 ZINC000599339914 349152331 /nfs/dbraw/zinc/15/23/31/349152331.db2.gz OGTSJAVAEPPPPU-JTQLQIEISA-N 1 2 233.319 0.982 20 30 BCEDLO C[C@@H](C#N)C[N@@H+](CCc1cn(C)nn1)C1CC1 ZINC000599339914 349152335 /nfs/dbraw/zinc/15/23/35/349152335.db2.gz OGTSJAVAEPPPPU-JTQLQIEISA-N 1 2 233.319 0.982 20 30 BCEDLO CCOC(=O)C[C@@H](O)C[N@@H+]1CC[C@@](C)(C#N)C1 ZINC000599475818 349191403 /nfs/dbraw/zinc/19/14/03/349191403.db2.gz XHSLMPMUMGJHJN-PWSUYJOCSA-N 1 2 240.303 0.536 20 30 BCEDLO CCOC(=O)C[C@@H](O)C[N@H+]1CC[C@@](C)(C#N)C1 ZINC000599475818 349191409 /nfs/dbraw/zinc/19/14/09/349191409.db2.gz XHSLMPMUMGJHJN-PWSUYJOCSA-N 1 2 240.303 0.536 20 30 BCEDLO N#Cc1cccc(-n2[nH]c3c(c2=O)C[NH2+]CC3)c1 ZINC000601932108 349385250 /nfs/dbraw/zinc/38/52/50/349385250.db2.gz RUKHWUFZALRJDT-NSHDSACASA-N 1 2 240.266 0.870 20 30 BCEDLO CCc1c[nH]c(CC(=O)N(CC)CC#N)[nH+]1 ZINC000602079620 349430522 /nfs/dbraw/zinc/43/05/22/349430522.db2.gz DVMLPOJNUHRNRH-UHFFFAOYSA-N 1 2 220.276 0.887 20 30 BCEDLO Cc1[nH]n(CC[NH+](C)C)c(=O)c1CCC#N ZINC000603921028 350053712 /nfs/dbraw/zinc/05/37/12/350053712.db2.gz LZZINLXYJJESPF-JTQLQIEISA-N 1 2 222.292 0.686 20 30 BCEDLO CC#CC[N@@H+](CCC)[C@H]1CCS(=O)(=O)C1 ZINC000157647316 191093830 /nfs/dbraw/zinc/09/38/30/191093830.db2.gz GMELERQRQUTVPY-NSHDSACASA-N 1 2 229.345 0.909 20 30 BCEDLO CC#CC[N@H+](CCC)[C@H]1CCS(=O)(=O)C1 ZINC000157647316 191093832 /nfs/dbraw/zinc/09/38/32/191093832.db2.gz GMELERQRQUTVPY-NSHDSACASA-N 1 2 229.345 0.909 20 30 BCEDLO Cn1c[nH+]cc1CN1CCOC[C@H]1C#N ZINC000336652015 350419092 /nfs/dbraw/zinc/41/90/92/350419092.db2.gz VYRCYINFSLMVQM-SECBINFHSA-N 1 2 206.249 0.144 20 30 BCEDLO C=C(C)CNC(=O)C1([NH+]2CCOCC2)CCC1 ZINC000427942481 191102558 /nfs/dbraw/zinc/10/25/58/191102558.db2.gz KKZHHRYUHNYTPY-UHFFFAOYSA-N 1 2 238.331 0.934 20 30 BCEDLO Cn1cc(C[NH+]2CCN(CCC#N)CC2)cn1 ZINC000336691377 350447381 /nfs/dbraw/zinc/44/73/81/350447381.db2.gz IEWHSFCKBMQFOL-UHFFFAOYSA-N 1 2 233.319 0.451 20 30 BCEDLO CC#CC[NH+]1CCN(Cc2ncc[nH]2)CC1 ZINC000336686910 350443216 /nfs/dbraw/zinc/44/32/16/350443216.db2.gz WXWFMLWUZHSKAL-UHFFFAOYSA-N 1 2 218.304 0.551 20 30 BCEDLO Cn1cc(C[N@@H+]2CCC[C@H](CC#N)C2)nn1 ZINC000397570488 350920731 /nfs/dbraw/zinc/92/07/31/350920731.db2.gz BPVWMVVUVWTDNX-SNVBAGLBSA-N 1 2 219.292 0.941 20 30 BCEDLO Cn1cc(C[N@H+]2CCC[C@H](CC#N)C2)nn1 ZINC000397570488 350920732 /nfs/dbraw/zinc/92/07/32/350920732.db2.gz BPVWMVVUVWTDNX-SNVBAGLBSA-N 1 2 219.292 0.941 20 30 BCEDLO C=CC[N@H+]1CCC[C@@H]1c1nc(N)n(C)n1 ZINC000283641877 351003886 /nfs/dbraw/zinc/00/38/86/351003886.db2.gz AQUCDWBADQNSOB-MRVPVSSYSA-N 1 2 207.281 0.720 20 30 BCEDLO C=CC[N@@H+]1CCC[C@@H]1c1nc(N)n(C)n1 ZINC000283641877 351003890 /nfs/dbraw/zinc/00/38/90/351003890.db2.gz AQUCDWBADQNSOB-MRVPVSSYSA-N 1 2 207.281 0.720 20 30 BCEDLO Cn1nnc(C[NH2+][C@@H]2CCC[C@H](C#N)C2)n1 ZINC000336703053 351055542 /nfs/dbraw/zinc/05/55/42/351055542.db2.gz OKPRSWZQOIBRSB-DTWKUNHWSA-N 1 2 220.280 0.382 20 30 BCEDLO N#Cc1ccc([C@@H]2C[N@H+](CCO)CCO2)cc1 ZINC000616645388 351167742 /nfs/dbraw/zinc/16/77/42/351167742.db2.gz CBKVHFQFLWOZLC-ZDUSSCGKSA-N 1 2 232.283 0.924 20 30 BCEDLO N#Cc1ccc([C@@H]2C[N@@H+](CCO)CCO2)cc1 ZINC000616645388 351167745 /nfs/dbraw/zinc/16/77/45/351167745.db2.gz CBKVHFQFLWOZLC-ZDUSSCGKSA-N 1 2 232.283 0.924 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)CC(C)(C)C#N ZINC000571765674 323475352 /nfs/dbraw/zinc/47/53/52/323475352.db2.gz DEACHISEHUIDIK-LBPRGKRZSA-N 1 2 236.319 0.886 20 30 BCEDLO N#CCCCNc1[nH+]cnc(-n2cccn2)c1N ZINC000273322397 351517976 /nfs/dbraw/zinc/51/79/76/351517976.db2.gz KNLCRFADJYRXHX-UHFFFAOYSA-N 1 2 243.274 0.960 20 30 BCEDLO CC(C)(C)n1ncnc1CO[NH+]=C(N)CCO ZINC000282211671 351926414 /nfs/dbraw/zinc/92/64/14/351926414.db2.gz JFZLRMPYGPQENW-UHFFFAOYSA-N 1 2 241.295 0.204 20 30 BCEDLO N#CC1(NC(=O)C=Cc2c[nH]c[nH+]2)CCC1 ZINC000282573455 351936227 /nfs/dbraw/zinc/93/62/27/351936227.db2.gz ARLGDWBRPFXEAG-NSCUHMNNSA-N 1 2 216.244 0.985 20 30 BCEDLO CC#CC(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000282587416 351937066 /nfs/dbraw/zinc/93/70/66/351937066.db2.gz FEAGTCFXLDWSMG-UHFFFAOYSA-N 1 2 224.304 0.237 20 30 BCEDLO CO/N=C/C(=O)N1CCC[C@@H](c2[nH]cc[nH+]2)C1 ZINC000289749094 352196570 /nfs/dbraw/zinc/19/65/70/352196570.db2.gz PWRCRGXHEBEERM-CULDGANSSA-N 1 2 236.275 0.748 20 30 BCEDLO C=CC[C@@H](C)NC(=O)NC[C@H]1COCC[N@@H+]1C ZINC000623622734 363161468 /nfs/dbraw/zinc/16/14/68/363161468.db2.gz CPKODIGMJNTMRF-MNOVXSKESA-N 1 2 241.335 0.581 20 30 BCEDLO C=CC[C@@H](C)NC(=O)NC[C@H]1COCC[N@H+]1C ZINC000623622734 363161473 /nfs/dbraw/zinc/16/14/73/363161473.db2.gz CPKODIGMJNTMRF-MNOVXSKESA-N 1 2 241.335 0.581 20 30 BCEDLO C=CC[N@@H+](CCC#N)C[C@H](O)Cn1cccn1 ZINC000292358193 352316753 /nfs/dbraw/zinc/31/67/53/352316753.db2.gz XUDSTJWQXWCLBK-LBPRGKRZSA-N 1 2 234.303 0.646 20 30 BCEDLO C=CC[N@H+](CCC#N)C[C@H](O)Cn1cccn1 ZINC000292358193 352316756 /nfs/dbraw/zinc/31/67/56/352316756.db2.gz XUDSTJWQXWCLBK-LBPRGKRZSA-N 1 2 234.303 0.646 20 30 BCEDLO C=CC[N@@H+](CCC#N)C[C@@H](O)Cn1cccn1 ZINC000292358190 352316886 /nfs/dbraw/zinc/31/68/86/352316886.db2.gz XUDSTJWQXWCLBK-GFCCVEGCSA-N 1 2 234.303 0.646 20 30 BCEDLO C=CC[N@H+](CCC#N)C[C@@H](O)Cn1cccn1 ZINC000292358190 352316887 /nfs/dbraw/zinc/31/68/87/352316887.db2.gz XUDSTJWQXWCLBK-GFCCVEGCSA-N 1 2 234.303 0.646 20 30 BCEDLO C=C[C@@H]([NH2+][C@@H](CCO)C(C)C)C(=O)OC ZINC000300946076 363175602 /nfs/dbraw/zinc/17/56/02/363175602.db2.gz FHYIEEDXCQGQNV-ZJUUUORDSA-N 1 2 215.293 0.711 20 30 BCEDLO CC[C@H](C#N)C(=O)N[C@@H](C)Cn1cc[nH+]c1 ZINC000044825439 352442735 /nfs/dbraw/zinc/44/27/35/352442735.db2.gz AKGZQXWBIJGJOW-VHSXEESVSA-N 1 2 220.276 0.938 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCO[C@H](C2CCC2)C1 ZINC000411866115 191225193 /nfs/dbraw/zinc/22/51/93/191225193.db2.gz VKCALUROYIVJHP-LBPRGKRZSA-N 1 2 238.331 0.790 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCO[C@H](C2CCC2)C1 ZINC000411866115 191225195 /nfs/dbraw/zinc/22/51/95/191225195.db2.gz VKCALUROYIVJHP-LBPRGKRZSA-N 1 2 238.331 0.790 20 30 BCEDLO C[N@H+](CCC#N)C(C)(C)CN1CCOCC1 ZINC000412083588 191255103 /nfs/dbraw/zinc/25/51/03/191255103.db2.gz BDQQTMOYBHUXPG-UHFFFAOYSA-N 1 2 225.336 0.943 20 30 BCEDLO C[N@@H+](CCC#N)C(C)(C)CN1CCOCC1 ZINC000412083588 191255106 /nfs/dbraw/zinc/25/51/06/191255106.db2.gz BDQQTMOYBHUXPG-UHFFFAOYSA-N 1 2 225.336 0.943 20 30 BCEDLO C#CC[NH+]1CCN(CN2C[C@@H](C)CC2=O)CC1 ZINC000113239372 353157624 /nfs/dbraw/zinc/15/76/24/353157624.db2.gz HKFWBPNMQCYHQV-LBPRGKRZSA-N 1 2 235.331 0.063 20 30 BCEDLO C=C(C)[C@H]1OCC[C@H]1CNC(=O)Cn1cc[nH+]c1 ZINC000330902449 353197475 /nfs/dbraw/zinc/19/74/75/353197475.db2.gz SGYNFQAOZWKOED-WCQYABFASA-N 1 2 249.314 0.981 20 30 BCEDLO CC(C)(CNC(=O)NCCF)[NH+]1CCOCC1 ZINC000331242957 353237122 /nfs/dbraw/zinc/23/71/22/353237122.db2.gz PRPPQBDHCBUQLS-UHFFFAOYSA-N 1 2 247.314 0.570 20 30 BCEDLO C[C@@H](O)CCN(C)C(=O)NCc1[nH+]ccn1C ZINC000331148052 353222564 /nfs/dbraw/zinc/22/25/64/353222564.db2.gz MWKYNWVHQDDMIR-SECBINFHSA-N 1 2 240.307 0.537 20 30 BCEDLO C[C@H](CNC(=O)NCCC#N)[NH+]1CCOCC1 ZINC000331130774 353225612 /nfs/dbraw/zinc/22/56/12/353225612.db2.gz GOPIBLIXNITFFH-SNVBAGLBSA-N 1 2 240.307 0.124 20 30 BCEDLO C=C[C@@H](C)NC(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000334050023 353256372 /nfs/dbraw/zinc/25/63/72/353256372.db2.gz SIFFIGBGMPMYBB-NXEZZACHSA-N 1 2 227.308 0.191 20 30 BCEDLO C=C[C@@H](C)NC(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000334050023 353256374 /nfs/dbraw/zinc/25/63/74/353256374.db2.gz SIFFIGBGMPMYBB-NXEZZACHSA-N 1 2 227.308 0.191 20 30 BCEDLO C#CC[NH+]1CCN(Cc2ccncc2)CC1 ZINC000161193993 353277886 /nfs/dbraw/zinc/27/78/86/353277886.db2.gz ZFLRRXLVBNBFCF-UHFFFAOYSA-N 1 2 215.300 0.832 20 30 BCEDLO C#CC[NH+](CC#C)CC(=O)NCC1CC1 ZINC000174527370 188252206 /nfs/dbraw/zinc/25/22/06/188252206.db2.gz NKIQSWIBFZRQPE-UHFFFAOYSA-N 1 2 204.273 0.081 20 30 BCEDLO C#CC[N@@H+](CC(N)=O)Cc1ccccc1 ZINC000264859390 188259764 /nfs/dbraw/zinc/25/97/64/188259764.db2.gz OCNQLBVEDKDGBW-UHFFFAOYSA-N 1 2 202.257 0.607 20 30 BCEDLO C#CC[N@H+](CC(N)=O)Cc1ccccc1 ZINC000264859390 188259765 /nfs/dbraw/zinc/25/97/65/188259765.db2.gz OCNQLBVEDKDGBW-UHFFFAOYSA-N 1 2 202.257 0.607 20 30 BCEDLO C#CC[NH+](CC#C)CC(=O)N(C)C1CC1 ZINC000076185966 353331836 /nfs/dbraw/zinc/33/18/36/353331836.db2.gz VLQAHFAPTYUBRG-UHFFFAOYSA-N 1 2 204.273 0.176 20 30 BCEDLO CCN(CCC#N)C(=O)C[N@@H+]1CCO[C@H](C)C1 ZINC000076833673 353341959 /nfs/dbraw/zinc/34/19/59/353341959.db2.gz RVLKFRHUUXZWCS-LLVKDONJSA-N 1 2 239.319 0.469 20 30 BCEDLO CCN(CCC#N)C(=O)C[N@H+]1CCO[C@H](C)C1 ZINC000076833673 353341962 /nfs/dbraw/zinc/34/19/62/353341962.db2.gz RVLKFRHUUXZWCS-LLVKDONJSA-N 1 2 239.319 0.469 20 30 BCEDLO C=CCN1CC[C@H](N(C)Cc2[nH]cc[nH+]2)C1=O ZINC000281400064 353445683 /nfs/dbraw/zinc/44/56/83/353445683.db2.gz XKTRHTFFFTWQLO-JTQLQIEISA-N 1 2 234.303 0.628 20 30 BCEDLO C=CCN1CC[C@H]([N@@H+](C)Cc2ccnn2C)C1=O ZINC000281213583 353438017 /nfs/dbraw/zinc/43/80/17/353438017.db2.gz JWMDEINWGIQDDN-LBPRGKRZSA-N 1 2 248.330 0.639 20 30 BCEDLO C=CCN1CC[C@H]([N@H+](C)Cc2ccnn2C)C1=O ZINC000281213583 353438021 /nfs/dbraw/zinc/43/80/21/353438021.db2.gz JWMDEINWGIQDDN-LBPRGKRZSA-N 1 2 248.330 0.639 20 30 BCEDLO C#CC[NH+](CC#C)Cc1ccc(C(=O)N(C)C)[nH]1 ZINC000093461396 353487620 /nfs/dbraw/zinc/48/76/20/353487620.db2.gz UOTVUAKCGZJPQB-UHFFFAOYSA-N 1 2 243.310 0.785 20 30 BCEDLO CC#CC(=O)N[C@@H](C)[C@H](C)[NH+]1CCOCC1 ZINC000283038446 353488777 /nfs/dbraw/zinc/48/87/77/353488777.db2.gz BREWOUMABJIPHI-QWRGUYRKSA-N 1 2 224.304 0.235 20 30 BCEDLO COCC#CC[N@@H+]1CC[S@@](=O)C[C@H](C)C1 ZINC000617894390 353470455 /nfs/dbraw/zinc/47/04/55/353470455.db2.gz KCJPAFBFHQVUBH-IAQYHMDHSA-N 1 2 229.345 0.337 20 30 BCEDLO COCC#CC[N@H+]1CC[S@@](=O)C[C@H](C)C1 ZINC000617894390 353470458 /nfs/dbraw/zinc/47/04/58/353470458.db2.gz KCJPAFBFHQVUBH-IAQYHMDHSA-N 1 2 229.345 0.337 20 30 BCEDLO C=C(C)CN(CC)C(=O)C[N@H+](CC)CC(N)=O ZINC000191702821 353512357 /nfs/dbraw/zinc/51/23/57/353512357.db2.gz ZIFLAPQNNRRBBK-UHFFFAOYSA-N 1 2 241.335 0.218 20 30 BCEDLO C=C(C)CN(CC)C(=O)C[N@@H+](CC)CC(N)=O ZINC000191702821 353512361 /nfs/dbraw/zinc/51/23/61/353512361.db2.gz ZIFLAPQNNRRBBK-UHFFFAOYSA-N 1 2 241.335 0.218 20 30 BCEDLO NC(=O)[C@H]1C[N@H+](CC#Cc2ccccc2)CCO1 ZINC000191974847 353528875 /nfs/dbraw/zinc/52/88/75/353528875.db2.gz ZWJFINOASJVXNA-CYBMUJFWSA-N 1 2 244.294 0.224 20 30 BCEDLO NC(=O)[C@H]1C[N@@H+](CC#Cc2ccccc2)CCO1 ZINC000191974847 353528879 /nfs/dbraw/zinc/52/88/79/353528879.db2.gz ZWJFINOASJVXNA-CYBMUJFWSA-N 1 2 244.294 0.224 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000192234975 353538273 /nfs/dbraw/zinc/53/82/73/353538273.db2.gz SUWNJDPCCQAJIK-PHIMTYICSA-N 1 2 224.304 0.187 20 30 BCEDLO C#CC[N@H+](C)CC(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000192234975 353538277 /nfs/dbraw/zinc/53/82/77/353538277.db2.gz SUWNJDPCCQAJIK-PHIMTYICSA-N 1 2 224.304 0.187 20 30 BCEDLO C=C[C@@](C)(O)CC(=O)N[C@@H](C)Cn1cc[nH+]c1 ZINC000289672802 353625238 /nfs/dbraw/zinc/62/52/38/353625238.db2.gz WQBHVEHONLOYGB-CMPLNLGQSA-N 1 2 237.303 0.715 20 30 BCEDLO C=C[C@](C)(O)CC(=O)NCCNc1cccc[nH+]1 ZINC000289939279 353643344 /nfs/dbraw/zinc/64/33/44/353643344.db2.gz VFXCQLGMHLAWHR-ZDUSSCGKSA-N 1 2 249.314 0.937 20 30 BCEDLO C=C[C@@](C)(O)CC(=O)NCCNc1cccc[nH+]1 ZINC000289939277 353643353 /nfs/dbraw/zinc/64/33/53/353643353.db2.gz VFXCQLGMHLAWHR-CYBMUJFWSA-N 1 2 249.314 0.937 20 30 BCEDLO C=C[C@@H](CO)NC(=O)NCCCn1cc[nH+]c1 ZINC000290731997 353669383 /nfs/dbraw/zinc/66/93/83/353669383.db2.gz WEZOOYWDOXVPIX-JTQLQIEISA-N 1 2 238.291 0.119 20 30 BCEDLO C=CCNC(=O)C[NH2+][C@H](COC)c1ccco1 ZINC000184526437 353676938 /nfs/dbraw/zinc/67/69/38/353676938.db2.gz PUAVYLXMEFXHPQ-SNVBAGLBSA-N 1 2 238.287 0.859 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCOC[C@@H]1CCOC ZINC000291229022 353683032 /nfs/dbraw/zinc/68/30/32/353683032.db2.gz MFEMCFXZPRKYOD-NSHDSACASA-N 1 2 242.319 0.026 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCOC[C@@H]1CCOC ZINC000291229022 353683037 /nfs/dbraw/zinc/68/30/37/353683037.db2.gz MFEMCFXZPRKYOD-NSHDSACASA-N 1 2 242.319 0.026 20 30 BCEDLO C=CCN1CC[C@H]([N@H+](C)Cc2n[nH]cc2C)C1=O ZINC000291443799 353693521 /nfs/dbraw/zinc/69/35/21/353693521.db2.gz CBNXYODOTMLEOY-LBPRGKRZSA-N 1 2 248.330 0.937 20 30 BCEDLO C=CCN1CC[C@H]([N@@H+](C)Cc2n[nH]cc2C)C1=O ZINC000291443799 353693527 /nfs/dbraw/zinc/69/35/27/353693527.db2.gz CBNXYODOTMLEOY-LBPRGKRZSA-N 1 2 248.330 0.937 20 30 BCEDLO C=CC1CC[NH+](Cc2nnn(C)n2)CC1 ZINC000194436384 353655150 /nfs/dbraw/zinc/65/51/50/353655150.db2.gz IVLSPOZRXUWEHW-UHFFFAOYSA-N 1 2 207.281 0.608 20 30 BCEDLO C#C[C@@H](NC(=O)NCc1c[nH+]cn1C)C(C)C ZINC000292221195 353706775 /nfs/dbraw/zinc/70/67/75/353706775.db2.gz CMLOBVRESDUAFV-LLVKDONJSA-N 1 2 234.303 0.877 20 30 BCEDLO C#CCN(C)C(=O)N[C@H](C)Cn1cc[nH+]c1 ZINC000292269505 353708254 /nfs/dbraw/zinc/70/82/54/353708254.db2.gz GLPQGXFAKIHFRE-SNVBAGLBSA-N 1 2 220.276 0.546 20 30 BCEDLO C#CC[NH2+][C@H](c1nc(-c2nc[nH]n2)no1)C(C)C ZINC000184876451 353718407 /nfs/dbraw/zinc/71/84/07/353718407.db2.gz UMRCVSOKMCTBEJ-QMMMGPOBSA-N 1 2 246.274 0.775 20 30 BCEDLO O[C@@H]1COCC[N@H+](CC#Cc2ccc(F)cc2)C1 ZINC000295695028 353811925 /nfs/dbraw/zinc/81/19/25/353811925.db2.gz SWKZITWYGRNDJD-AWEZNQCLSA-N 1 2 249.285 0.870 20 30 BCEDLO O[C@@H]1COCC[N@@H+](CC#Cc2ccc(F)cc2)C1 ZINC000295695028 353811927 /nfs/dbraw/zinc/81/19/27/353811927.db2.gz SWKZITWYGRNDJD-AWEZNQCLSA-N 1 2 249.285 0.870 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+](C)CCOCC ZINC000300989983 363262958 /nfs/dbraw/zinc/26/29/58/363262958.db2.gz FOCAZYHEZWRRBY-SECBINFHSA-N 1 2 201.266 0.682 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+](C)CCOCC ZINC000300989983 363262960 /nfs/dbraw/zinc/26/29/60/363262960.db2.gz FOCAZYHEZWRRBY-SECBINFHSA-N 1 2 201.266 0.682 20 30 BCEDLO CC#CCNC(=O)NCc1[nH+]ccn1CC ZINC000296513308 353826482 /nfs/dbraw/zinc/82/64/82/353826482.db2.gz OGZWFNZNJFFEEF-UHFFFAOYSA-N 1 2 220.276 0.726 20 30 BCEDLO C#C[C@@H](C)NC(=O)NCc1[nH+]ccn1CC ZINC000296685682 353831531 /nfs/dbraw/zinc/83/15/31/353831531.db2.gz CTKRYHURQNJBRP-SECBINFHSA-N 1 2 220.276 0.724 20 30 BCEDLO C#CCO[C@@H](C)C(=O)NCCNc1cccc[nH+]1 ZINC000294921082 353793540 /nfs/dbraw/zinc/79/35/40/353793540.db2.gz BMFWMNAFVUBPLH-NSHDSACASA-N 1 2 247.298 0.648 20 30 BCEDLO C#C[C@H](C)NC(=O)NCCn1cc[nH+]c1 ZINC000186100166 353871153 /nfs/dbraw/zinc/87/11/53/353871153.db2.gz PHVFMJCGZDPUCM-VIFPVBQESA-N 1 2 206.249 0.204 20 30 BCEDLO N#CCCC[N@@H+]1CCN2C(=O)OC[C@H]2C1 ZINC000370558827 181035933 /nfs/dbraw/zinc/03/59/33/181035933.db2.gz VDFKODKLGNWUNL-SECBINFHSA-N 1 2 209.249 0.427 20 30 BCEDLO N#CCCC[N@H+]1CCN2C(=O)OC[C@H]2C1 ZINC000370558827 181035935 /nfs/dbraw/zinc/03/59/35/181035935.db2.gz VDFKODKLGNWUNL-SECBINFHSA-N 1 2 209.249 0.427 20 30 BCEDLO N#CCNC(=O)C[NH+]1CCC(c2ccn[nH]2)CC1 ZINC000108858310 181041838 /nfs/dbraw/zinc/04/18/38/181041838.db2.gz ZRIQSNRYOJONFZ-UHFFFAOYSA-N 1 2 247.302 0.229 20 30 BCEDLO C=CCNC(=O)C[NH2+]Cc1ncnn1C(C)C ZINC000393865497 353977431 /nfs/dbraw/zinc/97/74/31/353977431.db2.gz UBWYTWWDEFSYCG-UHFFFAOYSA-N 1 2 237.307 0.251 20 30 BCEDLO C#CCN(CC#N)C(=O)[C@H]1CCc2[nH+]ccn2C1 ZINC000366845308 354008679 /nfs/dbraw/zinc/00/86/79/354008679.db2.gz MEMALNUBCWYRGS-NSHDSACASA-N 1 2 242.282 0.431 20 30 BCEDLO COC(=O)[C@@](C)(O)C[N@H+](CC#N)C1CCCC1 ZINC000343881147 354031445 /nfs/dbraw/zinc/03/14/45/354031445.db2.gz SZAPTNKLSJGEPK-LBPRGKRZSA-N 1 2 240.303 0.679 20 30 BCEDLO COC(=O)[C@@](C)(O)C[N@@H+](CC#N)C1CCCC1 ZINC000343881147 354031446 /nfs/dbraw/zinc/03/14/46/354031446.db2.gz SZAPTNKLSJGEPK-LBPRGKRZSA-N 1 2 240.303 0.679 20 30 BCEDLO Cn1cnc(C[NH2+]Cc2cccc(C#N)c2)n1 ZINC000218959446 354170479 /nfs/dbraw/zinc/17/04/79/354170479.db2.gz KMEFKHFDXOWBEF-UHFFFAOYSA-N 1 2 227.271 0.977 20 30 BCEDLO N#Cc1cc(C(=O)NCc2c[nH+]c[nH]2)c[nH]1 ZINC000352489046 181084315 /nfs/dbraw/zinc/08/43/15/181084315.db2.gz XGDKNYKNABAQJC-UHFFFAOYSA-N 1 2 215.216 0.539 20 30 BCEDLO N#Cc1cc(C(=O)NCc2c[nH]c[nH+]2)c[nH]1 ZINC000352489046 181084316 /nfs/dbraw/zinc/08/43/16/181084316.db2.gz XGDKNYKNABAQJC-UHFFFAOYSA-N 1 2 215.216 0.539 20 30 BCEDLO C[C@](C#N)(NC(=O)C[N@@H+]1CC[C@@H](F)C1)C1CC1 ZINC000331672251 134000831 /nfs/dbraw/zinc/00/08/31/134000831.db2.gz NZOWQUMSRGLDGM-ZYHUDNBSSA-N 1 2 239.294 0.839 20 30 BCEDLO C[C@](C#N)(NC(=O)C[N@H+]1CC[C@@H](F)C1)C1CC1 ZINC000331672251 134000832 /nfs/dbraw/zinc/00/08/32/134000832.db2.gz NZOWQUMSRGLDGM-ZYHUDNBSSA-N 1 2 239.294 0.839 20 30 BCEDLO N#Cc1ccc(C(=O)NCc2[nH]cc[nH+]2)o1 ZINC000309345501 181100751 /nfs/dbraw/zinc/10/07/51/181100751.db2.gz MBWSVWLAYKMEAR-UHFFFAOYSA-N 1 2 216.200 0.804 20 30 BCEDLO N#Cc1ccc(C[N@@H+]2CCN3CCOC[C@@H]3C2)o1 ZINC000368813477 181104347 /nfs/dbraw/zinc/10/43/47/181104347.db2.gz GXPJFNCCDAOMLJ-NSHDSACASA-N 1 2 247.298 0.668 20 30 BCEDLO N#Cc1ccc(C[N@H+]2CCN3CCOC[C@@H]3C2)o1 ZINC000368813477 181104348 /nfs/dbraw/zinc/10/43/48/181104348.db2.gz GXPJFNCCDAOMLJ-NSHDSACASA-N 1 2 247.298 0.668 20 30 BCEDLO N#Cc1ccc(C[NH+]2C[C@@H](O)[C@H](O)C2)c(F)c1 ZINC000236529631 181104777 /nfs/dbraw/zinc/10/47/77/181104777.db2.gz YYYBWNOKDZCDBK-VXGBXAGGSA-N 1 2 236.246 0.235 20 30 BCEDLO C=C[C@@H](C(=O)OC)[NH+]1CCC(OC)CC1 ZINC000301048676 363383302 /nfs/dbraw/zinc/38/33/02/363383302.db2.gz QRSHAFUYZNNUOC-JTQLQIEISA-N 1 2 213.277 0.825 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+](C)C[C@@H](C)C(=O)NC ZINC000301052418 363396607 /nfs/dbraw/zinc/39/66/07/363396607.db2.gz WCWHMFRDSWYFLX-RKDXNWHRSA-N 1 2 228.292 0.028 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+](C)C[C@@H](C)C(=O)NC ZINC000301052418 363396612 /nfs/dbraw/zinc/39/66/12/363396612.db2.gz WCWHMFRDSWYFLX-RKDXNWHRSA-N 1 2 228.292 0.028 20 30 BCEDLO C=CCOCCC[N@H+]1CCO[C@H](C)[C@@H]1C(N)=O ZINC000346449378 354944231 /nfs/dbraw/zinc/94/42/31/354944231.db2.gz DVJIDQNQMDQICZ-GHMZBOCLSA-N 1 2 242.319 0.154 20 30 BCEDLO C=CCOCCC[N@@H+]1CCO[C@H](C)[C@@H]1C(N)=O ZINC000346449378 354944233 /nfs/dbraw/zinc/94/42/33/354944233.db2.gz DVJIDQNQMDQICZ-GHMZBOCLSA-N 1 2 242.319 0.154 20 30 BCEDLO C[N@H+](CC(=O)NC1CC1)CC(=O)N1CCC1 ZINC000329535756 355928938 /nfs/dbraw/zinc/92/89/38/355928938.db2.gz ZPXDWRWQDVRKAH-UHFFFAOYSA-N 1 2 225.292 0.269 20 30 BCEDLO C[N@@H+](CC(=O)NC1CC1)CC(=O)N1CCC1 ZINC000329535756 355928944 /nfs/dbraw/zinc/92/89/44/355928944.db2.gz ZPXDWRWQDVRKAH-UHFFFAOYSA-N 1 2 225.292 0.269 20 30 BCEDLO CN1CCOC[C@H]1C(=O)NCCc1[nH]cc[nH+]1 ZINC000329036754 355890910 /nfs/dbraw/zinc/89/09/10/355890910.db2.gz RLMNYHLMBYMPNM-VIFPVBQESA-N 1 2 238.291 0.239 20 30 BCEDLO C[N@@H+]1CCO[C@@H](CNC(=O)NCC2CCC2)C1 ZINC000329093582 355895265 /nfs/dbraw/zinc/89/52/65/355895265.db2.gz KGFJIXUZQNQFPU-NSHDSACASA-N 1 2 241.335 0.621 20 30 BCEDLO C[N@H+]1CCO[C@@H](CNC(=O)NCC2CCC2)C1 ZINC000329093582 355895270 /nfs/dbraw/zinc/89/52/70/355895270.db2.gz KGFJIXUZQNQFPU-NSHDSACASA-N 1 2 241.335 0.621 20 30 BCEDLO Cc1n[nH]c(CCNC(=O)[C@@H]2CCC[N@H+]2C)n1 ZINC000329105487 355896483 /nfs/dbraw/zinc/89/64/83/355896483.db2.gz OKWYXWBYGKRDHK-VIFPVBQESA-N 1 2 237.307 0.706 20 30 BCEDLO Cc1n[nH]c(CCNC(=O)[C@@H]2CCC[N@@H+]2C)n1 ZINC000329105487 355896486 /nfs/dbraw/zinc/89/64/86/355896486.db2.gz OKWYXWBYGKRDHK-VIFPVBQESA-N 1 2 237.307 0.706 20 30 BCEDLO COC(=O)C[C@@H]1C[N@@H+]([C@H](C)CCC#N)CCO1 ZINC000351223160 355963107 /nfs/dbraw/zinc/96/31/07/355963107.db2.gz HJSDWZJLXLWKFQ-GHMZBOCLSA-N 1 2 240.303 0.943 20 30 BCEDLO COC(=O)C[C@@H]1C[N@H+]([C@H](C)CCC#N)CCO1 ZINC000351223160 355963108 /nfs/dbraw/zinc/96/31/08/355963108.db2.gz HJSDWZJLXLWKFQ-GHMZBOCLSA-N 1 2 240.303 0.943 20 30 BCEDLO C=CC[N@@H+](CCOC)Cc1cnnn1C ZINC000351622970 356031576 /nfs/dbraw/zinc/03/15/76/356031576.db2.gz UGOBFWDHUODOQY-UHFFFAOYSA-N 1 2 210.281 0.450 20 30 BCEDLO C=CC[N@H+](CCOC)Cc1cnnn1C ZINC000351622970 356031582 /nfs/dbraw/zinc/03/15/82/356031582.db2.gz UGOBFWDHUODOQY-UHFFFAOYSA-N 1 2 210.281 0.450 20 30 BCEDLO COc1ccc(C[N@H+](C)CC(N)=O)cc1C#N ZINC000087833152 356017774 /nfs/dbraw/zinc/01/77/74/356017774.db2.gz DERRPEWCCNLGDA-UHFFFAOYSA-N 1 2 233.271 0.484 20 30 BCEDLO COc1ccc(C[N@@H+](C)CC(N)=O)cc1C#N ZINC000087833152 356017778 /nfs/dbraw/zinc/01/77/78/356017778.db2.gz DERRPEWCCNLGDA-UHFFFAOYSA-N 1 2 233.271 0.484 20 30 BCEDLO C[N@@H+]1CCO[C@@H](CNC(=O)Cc2ccon2)C1 ZINC000329872027 356137218 /nfs/dbraw/zinc/13/72/18/356137218.db2.gz CUANZBKZMPRAEE-JTQLQIEISA-N 1 2 239.275 0.504 20 30 BCEDLO C[N@H+]1CCO[C@@H](CNC(=O)Cc2ccon2)C1 ZINC000329872027 356137223 /nfs/dbraw/zinc/13/72/23/356137223.db2.gz CUANZBKZMPRAEE-JTQLQIEISA-N 1 2 239.275 0.504 20 30 BCEDLO CO[C@H](C(=O)NC[C@H]1C[N@H+](C)CCO1)C1CC1 ZINC000329895316 356140921 /nfs/dbraw/zinc/14/09/21/356140921.db2.gz BTHQZHOFUFGYJK-QWRGUYRKSA-N 1 2 242.319 0.699 20 30 BCEDLO CO[C@H](C(=O)NC[C@H]1C[N@@H+](C)CCO1)C1CC1 ZINC000329895316 356140926 /nfs/dbraw/zinc/14/09/26/356140926.db2.gz BTHQZHOFUFGYJK-QWRGUYRKSA-N 1 2 242.319 0.699 20 30 BCEDLO C=CCOCCCC(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000623264380 356235896 /nfs/dbraw/zinc/23/58/96/356235896.db2.gz KEKMPIIFBNKMCZ-LLVKDONJSA-N 1 2 249.314 0.907 20 30 BCEDLO C=CCCNC(=O)[C@@H](C)[NH+]1CCN(C)CC1 ZINC000617615267 356184805 /nfs/dbraw/zinc/18/48/05/356184805.db2.gz FHBKDOQAMXNFBQ-LLVKDONJSA-N 1 2 225.336 0.315 20 30 BCEDLO C=CCCO[C@H](C)C(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000623270235 356385513 /nfs/dbraw/zinc/38/55/13/356385513.db2.gz AVAFTIBGMLUDAZ-GHMZBOCLSA-N 1 2 249.314 0.905 20 30 BCEDLO C=CCCOCC(=O)N[C@H]1CCn2c[nH+]cc2C1 ZINC000623303774 356594631 /nfs/dbraw/zinc/59/46/31/356594631.db2.gz KODRINDQNBXCHK-NSHDSACASA-N 1 2 249.314 0.907 20 30 BCEDLO CC(C)OCCOC[C@@H](O)C[N@H+](C)CCC#N ZINC000116399513 535339034 /nfs/dbraw/zinc/33/90/34/535339034.db2.gz YOUXDERCFNZULZ-LBPRGKRZSA-N 1 2 244.335 0.634 20 30 BCEDLO CC(C)OCCOC[C@@H](O)C[N@@H+](C)CCC#N ZINC000116399513 535339035 /nfs/dbraw/zinc/33/90/35/535339035.db2.gz YOUXDERCFNZULZ-LBPRGKRZSA-N 1 2 244.335 0.634 20 30 BCEDLO CNC(=O)CC[C@@H]1CCCC[N@@H+]1CC#N ZINC000353163599 134162590 /nfs/dbraw/zinc/16/25/90/134162590.db2.gz CPDBPVHWXDCBTP-JTQLQIEISA-N 1 2 209.293 0.891 20 30 BCEDLO CNC(=O)CC[C@@H]1CCCC[N@H+]1CC#N ZINC000353163599 134162591 /nfs/dbraw/zinc/16/25/91/134162591.db2.gz CPDBPVHWXDCBTP-JTQLQIEISA-N 1 2 209.293 0.891 20 30 BCEDLO C=CCCC(=O)NCC[N@H+]1CCOC[C@@H]1C ZINC000355071825 134171716 /nfs/dbraw/zinc/17/17/16/134171716.db2.gz OPLMKNYTFGEGHP-NSHDSACASA-N 1 2 226.320 0.790 20 30 BCEDLO C=CCCC(=O)NCC[N@@H+]1CCOC[C@@H]1C ZINC000355071825 134171717 /nfs/dbraw/zinc/17/17/17/134171717.db2.gz OPLMKNYTFGEGHP-NSHDSACASA-N 1 2 226.320 0.790 20 30 BCEDLO CC#CCCNC(=O)CCc1[nH]cc[nH+]1 ZINC000355718751 134174676 /nfs/dbraw/zinc/17/46/76/134174676.db2.gz ZTPWSCFQOAMZKS-UHFFFAOYSA-N 1 2 205.261 0.872 20 30 BCEDLO C=CCOCC[N@@H+]1CCO[C@@H](OC)C1 ZINC000639836554 356822624 /nfs/dbraw/zinc/82/26/24/356822624.db2.gz IOJMIIPUSIXAOM-SNVBAGLBSA-N 1 2 201.266 0.494 20 30 BCEDLO C=CCOCC[N@H+]1CCO[C@@H](OC)C1 ZINC000639836554 356822628 /nfs/dbraw/zinc/82/26/28/356822628.db2.gz IOJMIIPUSIXAOM-SNVBAGLBSA-N 1 2 201.266 0.494 20 30 BCEDLO C[C@@H]1C[C@H](N2CCOCC2)C[N@@H+]1CCC#N ZINC000367213597 134175064 /nfs/dbraw/zinc/17/50/64/134175064.db2.gz XHABRKSDIKBIEO-NEPJUHHUSA-N 1 2 223.320 0.695 20 30 BCEDLO C[C@@H]1C[C@H](N2CCOCC2)C[N@H+]1CCC#N ZINC000367213597 134175065 /nfs/dbraw/zinc/17/50/65/134175065.db2.gz XHABRKSDIKBIEO-NEPJUHHUSA-N 1 2 223.320 0.695 20 30 BCEDLO CCC#C[C@H](C)[N@@H+]1CCO[C@@H](Cn2ccnn2)C1 ZINC000639858382 356863394 /nfs/dbraw/zinc/86/33/94/356863394.db2.gz SOUWBGBOSHDDRE-QWHCGFSZSA-N 1 2 248.330 0.781 20 30 BCEDLO CCC#C[C@H](C)[N@H+]1CCO[C@@H](Cn2ccnn2)C1 ZINC000639858382 356863396 /nfs/dbraw/zinc/86/33/96/356863396.db2.gz SOUWBGBOSHDDRE-QWHCGFSZSA-N 1 2 248.330 0.781 20 30 BCEDLO CC#CCCNC(=O)N[C@@H](C)Cn1cc[nH+]c1 ZINC000358604411 134190772 /nfs/dbraw/zinc/19/07/72/134190772.db2.gz GQHWFIFWWBTPEI-NSHDSACASA-N 1 2 234.303 0.984 20 30 BCEDLO N#CCCCC(=O)Nc1cc[nH+]cc1O ZINC000360175119 134198836 /nfs/dbraw/zinc/19/88/36/134198836.db2.gz IGJOYWBQJLCQRE-UHFFFAOYSA-N 1 2 205.217 0.841 20 30 BCEDLO N#Cc1ccc(C[N@H+]2CCC[C@@H]2C(N)=O)nc1 ZINC000582794731 357399309 /nfs/dbraw/zinc/39/93/09/357399309.db2.gz QFTIDQCEBWACQM-LLVKDONJSA-N 1 2 230.271 0.403 20 30 BCEDLO N#Cc1ccc(C[N@@H+]2CCC[C@@H]2C(N)=O)nc1 ZINC000582794731 357399310 /nfs/dbraw/zinc/39/93/10/357399310.db2.gz QFTIDQCEBWACQM-LLVKDONJSA-N 1 2 230.271 0.403 20 30 BCEDLO C=CCC[C@@H](CO)NC(=O)C[NH+]1CC(C)(C)C1 ZINC000582915947 357436695 /nfs/dbraw/zinc/43/66/95/357436695.db2.gz TVBCBGUFNKWYRE-NSHDSACASA-N 1 2 240.347 0.772 20 30 BCEDLO C=C[C@@H](C)NC(=O)NCC[N@@H+]1CCOC[C@H]1C ZINC000362372454 134210791 /nfs/dbraw/zinc/21/07/91/134210791.db2.gz ZVPQOUXFIRGWSE-GHMZBOCLSA-N 1 2 241.335 0.581 20 30 BCEDLO C=C[C@@H](C)NC(=O)NCC[N@H+]1CCOC[C@H]1C ZINC000362372454 134210792 /nfs/dbraw/zinc/21/07/92/134210792.db2.gz ZVPQOUXFIRGWSE-GHMZBOCLSA-N 1 2 241.335 0.581 20 30 BCEDLO C[C@H]1C[N@H+](Cc2cc(C#N)n(C)c2)C[C@H](CO)O1 ZINC000191542642 357784521 /nfs/dbraw/zinc/78/45/21/357784521.db2.gz VVTGDAULWSDAHQ-GXFFZTMASA-N 1 2 249.314 0.478 20 30 BCEDLO C[C@H]1C[N@@H+](Cc2cc(C#N)n(C)c2)C[C@H](CO)O1 ZINC000191542642 357784524 /nfs/dbraw/zinc/78/45/24/357784524.db2.gz VVTGDAULWSDAHQ-GXFFZTMASA-N 1 2 249.314 0.478 20 30 BCEDLO C#CC[N@H+]1CC[C@@H](OC)C[C@@H]1C(=O)OC ZINC000370231444 134225314 /nfs/dbraw/zinc/22/53/14/134225314.db2.gz SAFAIGQRGMHSBT-NXEZZACHSA-N 1 2 211.261 0.272 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H](OC)C[C@@H]1C(=O)OC ZINC000370231444 134225315 /nfs/dbraw/zinc/22/53/15/134225315.db2.gz SAFAIGQRGMHSBT-NXEZZACHSA-N 1 2 211.261 0.272 20 30 BCEDLO COC(=O)c1cn([C@@H]2CC[N@H+](CCC#N)C2)nn1 ZINC000375201453 134238603 /nfs/dbraw/zinc/23/86/03/134238603.db2.gz MAWOQQMDQAJJGC-SECBINFHSA-N 1 2 249.274 0.225 20 30 BCEDLO COC(=O)c1cn([C@@H]2CC[N@@H+](CCC#N)C2)nn1 ZINC000375201453 134238604 /nfs/dbraw/zinc/23/86/04/134238604.db2.gz MAWOQQMDQAJJGC-SECBINFHSA-N 1 2 249.274 0.225 20 30 BCEDLO C#CCNC(=O)N1CCC[C@@H](c2[nH+]ccn2C)C1 ZINC000376423992 134242245 /nfs/dbraw/zinc/24/22/45/134242245.db2.gz DREQWBWAXYMUEH-LLVKDONJSA-N 1 2 246.314 0.942 20 30 BCEDLO N#CCc1ccnc(NC(=O)Cn2cc[nH+]c2)c1 ZINC000610792917 358168493 /nfs/dbraw/zinc/16/84/93/358168493.db2.gz WHQUGRYHGBEMII-UHFFFAOYSA-N 1 2 241.254 0.983 20 30 BCEDLO CC#CCC[N@H+]1CCOC[C@@H]1CNC(=O)NC ZINC000640104830 358195423 /nfs/dbraw/zinc/19/54/23/358195423.db2.gz MSQRKANFLXCVFU-NSHDSACASA-N 1 2 239.319 0.030 20 30 BCEDLO CC#CCC[N@@H+]1CCOC[C@@H]1CNC(=O)NC ZINC000640104830 358195428 /nfs/dbraw/zinc/19/54/28/358195428.db2.gz MSQRKANFLXCVFU-NSHDSACASA-N 1 2 239.319 0.030 20 30 BCEDLO CC1(C)C(=O)NCC[N@H+]1CCOCCC#N ZINC000338997765 358513867 /nfs/dbraw/zinc/51/38/67/358513867.db2.gz BALBHRGMPCCEBC-UHFFFAOYSA-N 1 2 225.292 0.127 20 30 BCEDLO CC1(C)C(=O)NCC[N@@H+]1CCOCCC#N ZINC000338997765 358513871 /nfs/dbraw/zinc/51/38/71/358513871.db2.gz BALBHRGMPCCEBC-UHFFFAOYSA-N 1 2 225.292 0.127 20 30 BCEDLO C=C[C@H](C)NC(=O)NCC[NH+]1CCOCC1 ZINC000130716795 358642395 /nfs/dbraw/zinc/64/23/95/358642395.db2.gz GKTYMZVAHZTBCP-JTQLQIEISA-N 1 2 227.308 0.192 20 30 BCEDLO C=C[C@](C)(CC)C(=O)N1CC[NH+](CCO)CC1 ZINC000134922595 358810852 /nfs/dbraw/zinc/81/08/52/358810852.db2.gz ZGTRODRTCZBRDJ-CYBMUJFWSA-N 1 2 240.347 0.725 20 30 BCEDLO C[C@@H](C#N)C[N@H+](C)CC[C@@H]1CCS(=O)(=O)C1 ZINC000611170564 358922544 /nfs/dbraw/zinc/92/25/44/358922544.db2.gz BSIGRAFCQWCLEK-WDEREUQCSA-N 1 2 244.360 0.903 20 30 BCEDLO C[C@@H](C#N)C[N@@H+](C)CC[C@@H]1CCS(=O)(=O)C1 ZINC000611170564 358922547 /nfs/dbraw/zinc/92/25/47/358922547.db2.gz BSIGRAFCQWCLEK-WDEREUQCSA-N 1 2 244.360 0.903 20 30 BCEDLO C=C(C)C[N@@H+]1C[C@@H](OC)C[C@H]1C(=O)OC ZINC000247028279 359185389 /nfs/dbraw/zinc/18/53/89/359185389.db2.gz NGHJOSWUKRXGHP-UWVGGRQHSA-N 1 2 213.277 0.825 20 30 BCEDLO C=C(C)C[N@H+]1C[C@@H](OC)C[C@H]1C(=O)OC ZINC000247028279 359185391 /nfs/dbraw/zinc/18/53/91/359185391.db2.gz NGHJOSWUKRXGHP-UWVGGRQHSA-N 1 2 213.277 0.825 20 30 BCEDLO N#Cc1cc(C[N@@H+]2CCn3ncnc3C2)ccn1 ZINC000613751500 363633091 /nfs/dbraw/zinc/63/30/91/363633091.db2.gz IBCSDEVLXSMPNP-UHFFFAOYSA-N 1 2 240.270 0.561 20 30 BCEDLO N#Cc1cc(C[N@H+]2CCn3ncnc3C2)ccn1 ZINC000613751500 363633096 /nfs/dbraw/zinc/63/30/96/363633096.db2.gz IBCSDEVLXSMPNP-UHFFFAOYSA-N 1 2 240.270 0.561 20 30 BCEDLO C=C[C@](C)(O)C(=O)NCc1[nH]c[nH+]c1C ZINC000611795669 359452830 /nfs/dbraw/zinc/45/28/30/359452830.db2.gz UFWVQBSAGWPKGV-JTQLQIEISA-N 1 2 209.249 0.271 20 30 BCEDLO C[C@]1(C#N)CCC[N@H+](CCCS(N)(=O)=O)C1 ZINC000612159007 359708062 /nfs/dbraw/zinc/70/80/62/359708062.db2.gz QDJZSFORYXQNET-SNVBAGLBSA-N 1 2 245.348 0.291 20 30 BCEDLO C[C@]1(C#N)CCC[N@@H+](CCCS(N)(=O)=O)C1 ZINC000612159007 359708065 /nfs/dbraw/zinc/70/80/65/359708065.db2.gz QDJZSFORYXQNET-SNVBAGLBSA-N 1 2 245.348 0.291 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCC[C@@](C)(C#N)C1 ZINC000612166097 359720948 /nfs/dbraw/zinc/72/09/48/359720948.db2.gz PIERGQNNXIAIOH-LBPRGKRZSA-N 1 2 221.304 0.914 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCC[C@@](C)(C#N)C1 ZINC000612166097 359720955 /nfs/dbraw/zinc/72/09/55/359720955.db2.gz PIERGQNNXIAIOH-LBPRGKRZSA-N 1 2 221.304 0.914 20 30 BCEDLO C=C(C)CC[N@@H+]1CCn2nnc(CO)c2C1 ZINC000578365200 366539955 /nfs/dbraw/zinc/53/99/55/366539955.db2.gz ZSJOCORSUWZIBF-UHFFFAOYSA-N 1 2 222.292 0.552 20 30 BCEDLO C=C(C)CC[N@H+]1CCn2nnc(CO)c2C1 ZINC000578365200 366539962 /nfs/dbraw/zinc/53/99/62/366539962.db2.gz ZSJOCORSUWZIBF-UHFFFAOYSA-N 1 2 222.292 0.552 20 30 BCEDLO CCOC(=O)[C@H]1C[N@H+](CCC#N)CC12COC2 ZINC000451127207 202359355 /nfs/dbraw/zinc/35/93/55/202359355.db2.gz AAQPJXFSQKGNJX-SNVBAGLBSA-N 1 2 238.287 0.412 20 30 BCEDLO CCOC(=O)[C@H]1C[N@@H+](CCC#N)CC12COC2 ZINC000451127207 202359359 /nfs/dbraw/zinc/35/93/59/202359359.db2.gz AAQPJXFSQKGNJX-SNVBAGLBSA-N 1 2 238.287 0.412 20 30 BCEDLO N#CCC(=O)N1CC(Oc2cc[nH+]cc2)C1 ZINC000613929971 363688385 /nfs/dbraw/zinc/68/83/85/363688385.db2.gz ZHXCYTKOAIYOAC-UHFFFAOYSA-N 1 2 217.228 0.585 20 30 BCEDLO CCN(CCC#N)C(=O)C[N@H+](CC)C1COC1 ZINC000451281329 202394146 /nfs/dbraw/zinc/39/41/46/202394146.db2.gz AUYVYBMSEGLRJK-UHFFFAOYSA-N 1 2 239.319 0.469 20 30 BCEDLO CCN(CCC#N)C(=O)C[N@@H+](CC)C1COC1 ZINC000451281329 202394150 /nfs/dbraw/zinc/39/41/50/202394150.db2.gz AUYVYBMSEGLRJK-UHFFFAOYSA-N 1 2 239.319 0.469 20 30 BCEDLO Cc1nc(C(=O)NCc2c[nH+]c[nH]2)ccc1C#N ZINC000088753437 359975187 /nfs/dbraw/zinc/97/51/87/359975187.db2.gz NGCOMEZUJUIEFJ-UHFFFAOYSA-N 1 2 241.254 0.915 20 30 BCEDLO Cc1nc(C(=O)NCc2c[nH]c[nH+]2)ccc1C#N ZINC000088753437 359975191 /nfs/dbraw/zinc/97/51/91/359975191.db2.gz NGCOMEZUJUIEFJ-UHFFFAOYSA-N 1 2 241.254 0.915 20 30 BCEDLO C[C@H](CC#N)[NH2+]CC(=O)N1CCCCC1 ZINC000067406060 370667467 /nfs/dbraw/zinc/66/74/67/370667467.db2.gz IXVJLEKRDGRGFF-SNVBAGLBSA-N 1 2 209.293 0.891 20 30 BCEDLO C=C[C@H](O)C(=O)N1CC[C@@H](c2[nH+]ccn2C)C1 ZINC000613008413 360270377 /nfs/dbraw/zinc/27/03/77/360270377.db2.gz LQLZYYOBQNAUBD-ZJUUUORDSA-N 1 2 235.287 0.283 20 30 BCEDLO CC#CCNC(=O)[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000613121759 360381273 /nfs/dbraw/zinc/38/12/73/360381273.db2.gz KFOWHONNYMSZTD-SECBINFHSA-N 1 2 217.272 0.654 20 30 BCEDLO CC#CCNC(=O)[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000613121759 360381277 /nfs/dbraw/zinc/38/12/77/360381277.db2.gz KFOWHONNYMSZTD-SECBINFHSA-N 1 2 217.272 0.654 20 30 BCEDLO C=CCN(C)C(=O)[C@H]1COCC[N@H+]1CC ZINC000428269833 201004693 /nfs/dbraw/zinc/00/46/93/201004693.db2.gz LJLPAEFLZASDDQ-SNVBAGLBSA-N 1 2 212.293 0.352 20 30 BCEDLO C=CCN(C)C(=O)[C@H]1COCC[N@@H+]1CC ZINC000428269833 201004696 /nfs/dbraw/zinc/00/46/96/201004696.db2.gz LJLPAEFLZASDDQ-SNVBAGLBSA-N 1 2 212.293 0.352 20 30 BCEDLO C[NH+]1CCN(C(=O)c2cc(O)cc(C#N)c2)CC1 ZINC000614357250 363790431 /nfs/dbraw/zinc/79/04/31/363790431.db2.gz REGPOIKGIBKBGK-UHFFFAOYSA-N 1 2 245.282 0.651 20 30 BCEDLO CNC(=O)NC(=O)[C@H](C)[N@H+](C)CC(C)(C)C#N ZINC000433305191 201179252 /nfs/dbraw/zinc/17/92/52/201179252.db2.gz OYPFGDFNKKFQBS-QMMMGPOBSA-N 1 2 240.307 0.312 20 30 BCEDLO CNC(=O)NC(=O)[C@H](C)[N@@H+](C)CC(C)(C)C#N ZINC000433305191 201179256 /nfs/dbraw/zinc/17/92/56/201179256.db2.gz OYPFGDFNKKFQBS-QMMMGPOBSA-N 1 2 240.307 0.312 20 30 BCEDLO C=CCCOCC(=O)NCC[NH+]1CCOCC1 ZINC000143197175 361516507 /nfs/dbraw/zinc/51/65/07/361516507.db2.gz HVFACALKSUDOOL-UHFFFAOYSA-N 1 2 242.319 0.028 20 30 BCEDLO C[N@H+](CCN1CCNC1=O)CC(C)(C)C#N ZINC000433305423 201178010 /nfs/dbraw/zinc/17/80/10/201178010.db2.gz NQVWVKNAYNOZNY-UHFFFAOYSA-N 1 2 224.308 0.493 20 30 BCEDLO C[N@@H+](CCN1CCNC1=O)CC(C)(C)C#N ZINC000433305423 201178013 /nfs/dbraw/zinc/17/80/13/201178013.db2.gz NQVWVKNAYNOZNY-UHFFFAOYSA-N 1 2 224.308 0.493 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+](C)C[C@H](C)C(=O)OC ZINC000619716340 363913217 /nfs/dbraw/zinc/91/32/17/363913217.db2.gz LSQLRXVJPGBNMK-DTWKUNHWSA-N 1 2 229.276 0.455 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+](C)C[C@H](C)C(=O)OC ZINC000619716340 363913220 /nfs/dbraw/zinc/91/32/20/363913220.db2.gz LSQLRXVJPGBNMK-DTWKUNHWSA-N 1 2 229.276 0.455 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+](C)C[C@@H](C)C(=O)OC ZINC000619716342 363913147 /nfs/dbraw/zinc/91/31/47/363913147.db2.gz LSQLRXVJPGBNMK-RKDXNWHRSA-N 1 2 229.276 0.455 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+](C)C[C@@H](C)C(=O)OC ZINC000619716342 363913152 /nfs/dbraw/zinc/91/31/52/363913152.db2.gz LSQLRXVJPGBNMK-RKDXNWHRSA-N 1 2 229.276 0.455 20 30 BCEDLO C=C[C@H](C(=O)OC)[NH+]1CCC(O)(COC)CC1 ZINC000619719876 363922067 /nfs/dbraw/zinc/92/20/67/363922067.db2.gz JVBXGGVVFKBPTE-SNVBAGLBSA-N 1 2 243.303 0.187 20 30 BCEDLO O=C(NCCc1[nH]cc[nH+]1)[C@@]1(O)CCSC1 ZINC000328958743 541328937 /nfs/dbraw/zinc/32/89/37/541328937.db2.gz JVFVMSDJHGROHB-SNVBAGLBSA-N 1 2 241.316 0.777 20 30 BCEDLO CC#CC[NH2+]Cc1cn(Cc2ccon2)nn1 ZINC000630597809 364313256 /nfs/dbraw/zinc/31/32/56/364313256.db2.gz FZDHLYLRUSTLLC-UHFFFAOYSA-N 1 2 231.259 0.427 20 30 BCEDLO CC#CC[NH2+]Cc1cn(-c2ccccn2)nn1 ZINC000630598661 364315987 /nfs/dbraw/zinc/31/59/87/364315987.db2.gz BUNGXJWCSIMOEC-UHFFFAOYSA-N 1 2 227.271 0.775 20 30 BCEDLO CC[C@](C)(C#N)C(=O)NCc1[nH]cc[nH+]1 ZINC000136260959 364468329 /nfs/dbraw/zinc/46/83/29/364468329.db2.gz URFFWIZVOWDLQT-SNVBAGLBSA-N 1 2 206.249 0.966 20 30 BCEDLO C=C(C)CCn1cc(C[C@@H]([NH3+])C(=O)OC)nn1 ZINC000603228031 541385942 /nfs/dbraw/zinc/38/59/42/541385942.db2.gz ZBOTVCHZYHBVJY-SNVBAGLBSA-N 1 2 238.291 0.287 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)C[C@H]1CCCO1 ZINC000574523363 365081592 /nfs/dbraw/zinc/08/15/92/365081592.db2.gz OICOUTMVNABHAT-ZYHUDNBSSA-N 1 2 239.319 0.516 20 30 BCEDLO COCCCC(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000574577185 365095381 /nfs/dbraw/zinc/09/53/81/365095381.db2.gz ZJSILMXEEYIXCG-LLVKDONJSA-N 1 2 227.308 0.373 20 30 BCEDLO C=C(C)COCCNC(=O)CCn1cc[nH+]c1 ZINC000336722093 365362171 /nfs/dbraw/zinc/36/21/71/365362171.db2.gz SSRMWAXMEQZFLF-UHFFFAOYSA-N 1 2 237.303 0.982 20 30 BCEDLO C=CCOCC[N@@H+]1CCO[C@@H](C(=O)OC)C1 ZINC000338960295 365443941 /nfs/dbraw/zinc/44/39/41/365443941.db2.gz BZXVAARNPILPGJ-SNVBAGLBSA-N 1 2 229.276 0.063 20 30 BCEDLO C=CCOCC[N@H+]1CCO[C@@H](C(=O)OC)C1 ZINC000338960295 365443948 /nfs/dbraw/zinc/44/39/48/365443948.db2.gz BZXVAARNPILPGJ-SNVBAGLBSA-N 1 2 229.276 0.063 20 30 BCEDLO CC(C)NC(=O)C[N@H+](C)CC(C)(C)C#N ZINC000359744611 366908222 /nfs/dbraw/zinc/90/82/22/366908222.db2.gz OHEPFKRHYNNVSJ-UHFFFAOYSA-N 1 2 211.309 0.993 20 30 BCEDLO CC(C)NC(=O)C[N@@H+](C)CC(C)(C)C#N ZINC000359744611 366908226 /nfs/dbraw/zinc/90/82/26/366908226.db2.gz OHEPFKRHYNNVSJ-UHFFFAOYSA-N 1 2 211.309 0.993 20 30 BCEDLO C[C@@H](C#N)CNC(=O)[C@@H](C)Cc1c[nH+]c[nH]1 ZINC000579728942 366994496 /nfs/dbraw/zinc/99/44/96/366994496.db2.gz IRLIVEYDLPPOPZ-IUCAKERBSA-N 1 2 220.276 0.864 20 30 BCEDLO C[C@@H](C#N)CNC(=O)[C@@H](C)Cc1c[nH]c[nH+]1 ZINC000579728942 366994503 /nfs/dbraw/zinc/99/45/03/366994503.db2.gz IRLIVEYDLPPOPZ-IUCAKERBSA-N 1 2 220.276 0.864 20 30 BCEDLO C#CC[C@H](C)NC(=O)[C@H]1CC(F)(F)C[NH2+]1 ZINC000368491608 367097611 /nfs/dbraw/zinc/09/76/11/367097611.db2.gz WGWWGHQGSDHFGH-JGVFFNPUSA-N 1 2 216.231 0.512 20 30 BCEDLO Cc1ccncc1C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000579964287 367106097 /nfs/dbraw/zinc/10/60/97/367106097.db2.gz BFYNZOBECUMCRI-ZDUSSCGKSA-N 1 2 246.314 0.964 20 30 BCEDLO N#Cc1cc(C[N@H+]2CCC[C@H]2C(N)=O)ccn1 ZINC000068765618 370844309 /nfs/dbraw/zinc/84/43/09/370844309.db2.gz RSJPWFKHBOUSFP-NSHDSACASA-N 1 2 230.271 0.403 20 30 BCEDLO N#Cc1cc(C[N@@H+]2CCC[C@H]2C(N)=O)ccn1 ZINC000068765618 370844312 /nfs/dbraw/zinc/84/43/12/370844312.db2.gz RSJPWFKHBOUSFP-NSHDSACASA-N 1 2 230.271 0.403 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)c1cscn1 ZINC000580927731 367206704 /nfs/dbraw/zinc/20/67/04/367206704.db2.gz HZNOADCJMHBWGY-SNVBAGLBSA-N 1 2 238.316 0.717 20 30 BCEDLO C[C@H](Cc1c[nH+]c[nH]1)C(=O)N(C)CC#N ZINC000581139491 367274396 /nfs/dbraw/zinc/27/43/96/367274396.db2.gz CVGILPNZYBGAQN-MRVPVSSYSA-N 1 2 206.249 0.570 20 30 BCEDLO C[C@H](Cc1c[nH]c[nH+]1)C(=O)N(C)CC#N ZINC000581139491 367274400 /nfs/dbraw/zinc/27/44/00/367274400.db2.gz CVGILPNZYBGAQN-MRVPVSSYSA-N 1 2 206.249 0.570 20 30 BCEDLO C#CC[NH+](C)CCC[NH2+][C@@H]1CC[N@@H+](C)C[C@@H]1C ZINC000382830854 367561838 /nfs/dbraw/zinc/56/18/38/367561838.db2.gz IFWXYHDOXYHBTQ-UONOGXRCSA-N 1 2 237.391 0.871 20 30 BCEDLO N#C[C@]1(F)CC[N@@H+](CC2(O)CCOCC2)C1 ZINC000615647137 368189561 /nfs/dbraw/zinc/18/95/61/368189561.db2.gz XTGFXMOPODIROC-SNVBAGLBSA-N 1 2 228.267 0.465 20 30 BCEDLO N#C[C@]1(F)CC[N@H+](CC2(O)CCOCC2)C1 ZINC000615647137 368189563 /nfs/dbraw/zinc/18/95/63/368189563.db2.gz XTGFXMOPODIROC-SNVBAGLBSA-N 1 2 228.267 0.465 20 30 BCEDLO C[C@@H](C#N)CNC(=O)[C@@H]1CCc2[nH+]ccn2C1 ZINC000615759298 368272457 /nfs/dbraw/zinc/27/24/57/368272457.db2.gz NCJHNIIXORELLP-VHSXEESVSA-N 1 2 232.287 0.721 20 30 BCEDLO N#C[C@@]1(F)CCN(C(=O)Cn2cc[nH+]c2)C1 ZINC000615824816 368460467 /nfs/dbraw/zinc/46/04/67/368460467.db2.gz LHFFVXCETOVHHR-JTQLQIEISA-N 1 2 222.223 0.347 20 30 BCEDLO Cc1ccc(C[N@H+](C)CC(=O)NCC#N)o1 ZINC000066472503 368650129 /nfs/dbraw/zinc/65/01/29/368650129.db2.gz XGJPAKZGTLTMAT-UHFFFAOYSA-N 1 2 221.260 0.660 20 30 BCEDLO Cc1ccc(C[N@@H+](C)CC(=O)NCC#N)o1 ZINC000066472503 368650135 /nfs/dbraw/zinc/65/01/35/368650135.db2.gz XGJPAKZGTLTMAT-UHFFFAOYSA-N 1 2 221.260 0.660 20 30 BCEDLO C=C[C@](C)(O)C(=O)N[C@@H]1C[C@@H](C)n2cc[nH+]c21 ZINC000615962534 368798287 /nfs/dbraw/zinc/79/82/87/368798287.db2.gz DMIVZOJSMHZEQM-LNLATYFQSA-N 1 2 235.287 0.942 20 30 BCEDLO CC(C)OCC(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000567276568 326154690 /nfs/dbraw/zinc/15/46/90/326154690.db2.gz NRUOQHXZWSMFDT-NSHDSACASA-N 1 2 227.308 0.371 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1C[C@H](O)C(C)(C)C1 ZINC000387703133 369095184 /nfs/dbraw/zinc/09/51/84/369095184.db2.gz MMIIFUSANJHNPV-BDAKNGLRSA-N 1 2 213.277 0.417 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1C[C@H](O)C(C)(C)C1 ZINC000387703133 369095189 /nfs/dbraw/zinc/09/51/89/369095189.db2.gz MMIIFUSANJHNPV-BDAKNGLRSA-N 1 2 213.277 0.417 20 30 BCEDLO N#Cc1ccccc1C[N@@H+]1CCNC(=O)CC1 ZINC000054867644 369107134 /nfs/dbraw/zinc/10/71/34/369107134.db2.gz KCJVWMCIBHCRSQ-UHFFFAOYSA-N 1 2 229.283 0.880 20 30 BCEDLO N#Cc1ccccc1C[N@H+]1CCNC(=O)CC1 ZINC000054867644 369107138 /nfs/dbraw/zinc/10/71/38/369107138.db2.gz KCJVWMCIBHCRSQ-UHFFFAOYSA-N 1 2 229.283 0.880 20 30 BCEDLO C=CC[N@H+]1CCC[C@@H](C(=O)OC)[C@H]1C(=O)OC ZINC000156211132 326222226 /nfs/dbraw/zinc/22/22/26/326222226.db2.gz QAKFEYWBEDDTMR-ZJUUUORDSA-N 1 2 241.287 0.599 20 30 BCEDLO C=CC[N@@H+]1CCC[C@@H](C(=O)OC)[C@H]1C(=O)OC ZINC000156211132 326222230 /nfs/dbraw/zinc/22/22/30/326222230.db2.gz QAKFEYWBEDDTMR-ZJUUUORDSA-N 1 2 241.287 0.599 20 30 BCEDLO N#C[C@@H]1CCC[C@@H]1[NH2+]CC(=O)Nc1ccncc1 ZINC000459456719 203284220 /nfs/dbraw/zinc/28/42/20/203284220.db2.gz CHQXHAYCSCGILN-JQWIXIFHSA-N 1 2 244.298 0.724 20 30 BCEDLO N#Cc1cccc2c1C[N@H+](CCOCCO)C2 ZINC000405038841 369442753 /nfs/dbraw/zinc/44/27/53/369442753.db2.gz ATDHIRZTENWBLM-UHFFFAOYSA-N 1 2 232.283 0.883 20 30 BCEDLO N#Cc1cccc2c1C[N@@H+](CCOCCO)C2 ZINC000405038841 369442760 /nfs/dbraw/zinc/44/27/60/369442760.db2.gz ATDHIRZTENWBLM-UHFFFAOYSA-N 1 2 232.283 0.883 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+](C)C[C@H](O)C1CC1 ZINC000619718541 369548400 /nfs/dbraw/zinc/54/84/00/369548400.db2.gz ONGODFIMAIXIHI-UWVGGRQHSA-N 1 2 213.277 0.417 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+](C)C[C@H](O)C1CC1 ZINC000619718541 369548404 /nfs/dbraw/zinc/54/84/04/369548404.db2.gz ONGODFIMAIXIHI-UWVGGRQHSA-N 1 2 213.277 0.417 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+](C)C[C@@H]1CCC[C@H]1O ZINC000619719898 369550217 /nfs/dbraw/zinc/55/02/17/369550217.db2.gz LMUDJKNNNHUQKH-HBNTYKKESA-N 1 2 227.304 0.807 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+](C)C[C@@H]1CCC[C@H]1O ZINC000619719898 369550222 /nfs/dbraw/zinc/55/02/22/369550222.db2.gz LMUDJKNNNHUQKH-HBNTYKKESA-N 1 2 227.304 0.807 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+](C)CCCn1cc[nH+]c1 ZINC000619719774 369550370 /nfs/dbraw/zinc/55/03/70/369550370.db2.gz CBFOUECENQPANM-LLVKDONJSA-N 1 2 237.303 0.933 20 30 BCEDLO C=C[C@H](C(=O)OC)N(C)CCCn1cc[nH+]c1 ZINC000619719774 369550375 /nfs/dbraw/zinc/55/03/75/369550375.db2.gz CBFOUECENQPANM-LLVKDONJSA-N 1 2 237.303 0.933 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CC[C@@H](OCCOC)C1 ZINC000619722125 369552292 /nfs/dbraw/zinc/55/22/92/369552292.db2.gz JXVJGLQCERXWSJ-GHMZBOCLSA-N 1 2 243.303 0.451 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CC[C@@H](OCCOC)C1 ZINC000619722125 369552294 /nfs/dbraw/zinc/55/22/94/369552294.db2.gz JXVJGLQCERXWSJ-GHMZBOCLSA-N 1 2 243.303 0.451 20 30 BCEDLO CCOC(=O)C[C@H](O)C[N@H+](C)[C@H](C)CC#N ZINC000250657924 369569976 /nfs/dbraw/zinc/56/99/76/369569976.db2.gz CQCVBRLEBVFOBR-ZJUUUORDSA-N 1 2 228.292 0.534 20 30 BCEDLO CCOC(=O)C[C@H](O)C[N@@H+](C)[C@H](C)CC#N ZINC000250657924 369569978 /nfs/dbraw/zinc/56/99/78/369569978.db2.gz CQCVBRLEBVFOBR-ZJUUUORDSA-N 1 2 228.292 0.534 20 30 BCEDLO N#Cc1cccc(-n2[nH]c3c(c2=O)C[NH2+]CC3)c1 ZINC000601932107 369721199 /nfs/dbraw/zinc/72/11/99/369721199.db2.gz RUKHWUFZALRJDT-LLVKDONJSA-N 1 2 240.266 0.870 20 30 BCEDLO CC[N@H+](Cc1cccc(C#N)n1)[C@H]1CCNC1=O ZINC000602656283 369835087 /nfs/dbraw/zinc/83/50/87/369835087.db2.gz NXIXSZRADGZYLJ-LBPRGKRZSA-N 1 2 244.298 0.664 20 30 BCEDLO CC[N@@H+](Cc1cccc(C#N)n1)[C@H]1CCNC1=O ZINC000602656283 369835092 /nfs/dbraw/zinc/83/50/92/369835092.db2.gz NXIXSZRADGZYLJ-LBPRGKRZSA-N 1 2 244.298 0.664 20 30 BCEDLO C=C[C@H](CO)NC(=O)[C@@H]1CCc2[nH+]ccn2C1 ZINC000620590396 369942092 /nfs/dbraw/zinc/94/20/92/369942092.db2.gz ZLMQEMWZXSVSIN-NXEZZACHSA-N 1 2 235.287 0.109 20 30 BCEDLO CC[N@H+](CCC(F)(F)F)CC(=O)NCC#N ZINC000066497256 370584951 /nfs/dbraw/zinc/58/49/51/370584951.db2.gz QJINTLZNOYXWKS-UHFFFAOYSA-N 1 2 237.225 0.900 20 30 BCEDLO CC[N@@H+](CCC(F)(F)F)CC(=O)NCC#N ZINC000066497256 370584956 /nfs/dbraw/zinc/58/49/56/370584956.db2.gz QJINTLZNOYXWKS-UHFFFAOYSA-N 1 2 237.225 0.900 20 30 BCEDLO C[C@H](CC(=O)N1CCOC[C@H]1C#N)n1cc[nH+]c1 ZINC000566304637 384035039 /nfs/dbraw/zinc/03/50/39/384035039.db2.gz PVMUYSUYWLJMNF-GHMZBOCLSA-N 1 2 248.286 0.585 20 30 BCEDLO C=C(C)C[NH+]1CCN(C(=O)[C@H](C)O)CC1 ZINC000152968679 384080557 /nfs/dbraw/zinc/08/05/57/384080557.db2.gz QTZAAEFTNFXBRF-JTQLQIEISA-N 1 2 212.293 0.088 20 30 BCEDLO C#CCCCCNC(=O)[C@@H]1COCC[N@H+]1CC ZINC000373217038 533032612 /nfs/dbraw/zinc/03/26/12/533032612.db2.gz PNIQGWDQKRDIHU-LBPRGKRZSA-N 1 2 238.331 0.627 20 30 BCEDLO C#CCCCCNC(=O)[C@@H]1COCC[N@@H+]1CC ZINC000373217038 533032615 /nfs/dbraw/zinc/03/26/15/533032615.db2.gz PNIQGWDQKRDIHU-LBPRGKRZSA-N 1 2 238.331 0.627 20 30 BCEDLO CN(C(=O)[C@H]1C[N@H+](C)CCO1)C1(C#N)CCC1 ZINC000081288799 384182756 /nfs/dbraw/zinc/18/27/56/384182756.db2.gz ITVUIHULLQKHDO-SNVBAGLBSA-N 1 2 237.303 0.222 20 30 BCEDLO CN(C(=O)[C@H]1C[N@@H+](C)CCO1)C1(C#N)CCC1 ZINC000081288799 384182759 /nfs/dbraw/zinc/18/27/59/384182759.db2.gz ITVUIHULLQKHDO-SNVBAGLBSA-N 1 2 237.303 0.222 20 30 BCEDLO C=CCNC(=O)C[NH2+]Cc1c(Cl)cnn1C ZINC000132669710 384201082 /nfs/dbraw/zinc/20/10/82/384201082.db2.gz XCGDGLXQAQWVQV-UHFFFAOYSA-N 1 2 242.710 0.465 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCCC[C@@]1(C)C(N)=O ZINC000185895619 134398725 /nfs/dbraw/zinc/39/87/25/134398725.db2.gz PQUHNOJAGNIRAF-LBPRGKRZSA-N 1 2 239.319 0.019 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCCC[C@@]1(C)C(N)=O ZINC000185895619 134398726 /nfs/dbraw/zinc/39/87/26/134398726.db2.gz PQUHNOJAGNIRAF-LBPRGKRZSA-N 1 2 239.319 0.019 20 30 BCEDLO Cn1c[nH+]cc1CNC(=O)c1cc(C#N)cn1C ZINC000336531346 384236009 /nfs/dbraw/zinc/23/60/09/384236009.db2.gz BVHCFRXKHQSQSY-UHFFFAOYSA-N 1 2 243.270 0.560 20 30 BCEDLO C[N@H+](Cc1ccccc1C#N)[C@@H]1CCNC1=O ZINC000336573819 384239604 /nfs/dbraw/zinc/23/96/04/384239604.db2.gz MRSGQDRWVRIIAW-GFCCVEGCSA-N 1 2 229.283 0.879 20 30 BCEDLO C[N@@H+](Cc1ccccc1C#N)[C@@H]1CCNC1=O ZINC000336573819 384239608 /nfs/dbraw/zinc/23/96/08/384239608.db2.gz MRSGQDRWVRIIAW-GFCCVEGCSA-N 1 2 229.283 0.879 20 30 BCEDLO C[C@@H]([NH2+]Cc1nnn(C)n1)c1ccc(C#N)cc1 ZINC000235211393 384260813 /nfs/dbraw/zinc/26/08/13/384260813.db2.gz ILOKJZYDVASSFY-SECBINFHSA-N 1 2 242.286 0.933 20 30 BCEDLO CC[C@@]1(C)C[N@H+](CC(=O)NCC#N)CCO1 ZINC000135711229 384298248 /nfs/dbraw/zinc/29/82/48/384298248.db2.gz ZCGLYTBZUMCUSV-NSHDSACASA-N 1 2 225.292 0.127 20 30 BCEDLO CC[C@@]1(C)C[N@@H+](CC(=O)NCC#N)CCO1 ZINC000135711229 384298254 /nfs/dbraw/zinc/29/82/54/384298254.db2.gz ZCGLYTBZUMCUSV-NSHDSACASA-N 1 2 225.292 0.127 20 30 BCEDLO CN1CC[N@H+](C)[C@H](CNc2cncc(C#N)n2)C1 ZINC000401207215 384394252 /nfs/dbraw/zinc/39/42/52/384394252.db2.gz KLDPSJRXYDHKLE-LLVKDONJSA-N 1 2 246.318 0.006 20 30 BCEDLO CN1CC[N@@H+](C)[C@H](CNc2cncc(C#N)n2)C1 ZINC000401207215 384394255 /nfs/dbraw/zinc/39/42/55/384394255.db2.gz KLDPSJRXYDHKLE-LLVKDONJSA-N 1 2 246.318 0.006 20 30 BCEDLO CC(C)[NH+]1CC(NC(=O)C(C)(C)C#N)C1 ZINC000334192647 384382194 /nfs/dbraw/zinc/38/21/94/384382194.db2.gz IUWUAXTWPJJFJV-UHFFFAOYSA-N 1 2 209.293 0.745 20 30 BCEDLO N#Cc1c[nH]c(C(=O)NCc2[nH]cc[nH+]2)c1 ZINC000335898597 384388953 /nfs/dbraw/zinc/38/89/53/384388953.db2.gz DZMYKVWGVVBJAB-UHFFFAOYSA-N 1 2 215.216 0.539 20 30 BCEDLO C#CC[N@@H+](CC)CC(=O)N[C@@H](C(C)=O)C(C)C ZINC000490852774 384438997 /nfs/dbraw/zinc/43/89/97/384438997.db2.gz NCXUUDIBWYDWQR-CYBMUJFWSA-N 1 2 238.331 0.671 20 30 BCEDLO C#CC[N@H+](CC)CC(=O)N[C@@H](C(C)=O)C(C)C ZINC000490852774 384439003 /nfs/dbraw/zinc/43/90/03/384439003.db2.gz NCXUUDIBWYDWQR-CYBMUJFWSA-N 1 2 238.331 0.671 20 30 BCEDLO C#CCCNc1cc(N2CCOCC2)nc[nH+]1 ZINC000277423499 533069386 /nfs/dbraw/zinc/06/93/86/533069386.db2.gz LHQMRDNFORQQOP-UHFFFAOYSA-N 1 2 232.287 0.748 20 30 BCEDLO C#CCCNc1cc(N2CCOCC2)[nH+]cn1 ZINC000277423499 533069391 /nfs/dbraw/zinc/06/93/91/533069391.db2.gz LHQMRDNFORQQOP-UHFFFAOYSA-N 1 2 232.287 0.748 20 30 BCEDLO C=CCN(C)c1nc(C)[nH+]c(N(C)C)n1 ZINC000489940623 384570255 /nfs/dbraw/zinc/57/02/55/384570255.db2.gz AACYNPGWYVRWCK-UHFFFAOYSA-N 1 2 207.281 0.868 20 30 BCEDLO C=CCN(C)c1nc(N(C)C)nc(C)[nH+]1 ZINC000489940623 384570260 /nfs/dbraw/zinc/57/02/60/384570260.db2.gz AACYNPGWYVRWCK-UHFFFAOYSA-N 1 2 207.281 0.868 20 30 BCEDLO CC#CC[NH2+][C@@H](C(N)=O)c1ccc(C#N)cc1 ZINC000135261356 384573961 /nfs/dbraw/zinc/57/39/61/384573961.db2.gz YNNJAOAYKKVBNO-GFCCVEGCSA-N 1 2 227.267 0.698 20 30 BCEDLO C#C[C@@H](NC(=O)Cc1c[nH+]cn1C)C(C)C ZINC000490985906 384609410 /nfs/dbraw/zinc/60/94/10/384609410.db2.gz ODXIMQSQDTUXDS-LLVKDONJSA-N 1 2 219.288 0.737 20 30 BCEDLO CN(Cc1[nH+]ccn1C)c1cnc(C#N)cn1 ZINC000071179070 384667722 /nfs/dbraw/zinc/66/77/22/384667722.db2.gz RDAAIFVIYQAEKX-UHFFFAOYSA-N 1 2 228.259 0.718 20 30 BCEDLO C#C[C@@H]1COCCN1Cc1cc(OC)cc[nH+]1 ZINC000491773036 384644173 /nfs/dbraw/zinc/64/41/73/384644173.db2.gz BBXVLCAHDXHVAA-GFCCVEGCSA-N 1 2 232.283 0.924 20 30 BCEDLO COC(=O)N1CC[NH+](CCCC#N)CC1 ZINC000052278470 384712822 /nfs/dbraw/zinc/71/28/22/384712822.db2.gz OZWJFYKGJABKRU-UHFFFAOYSA-N 1 2 211.265 0.674 20 30 BCEDLO COCCO[NH+]=C(N)c1cccc(OC)c1 ZINC000174211672 384767332 /nfs/dbraw/zinc/76/73/32/384767332.db2.gz YFRZJOZEUFGHCL-UHFFFAOYSA-N 1 2 224.260 0.979 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)N[C@@H]1CCn2cc[nH+]c2C1 ZINC000491814663 384832572 /nfs/dbraw/zinc/83/25/72/384832572.db2.gz KEMSBIVIBDNMNT-WDEREUQCSA-N 1 2 246.314 0.861 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+]1CCO[C@H](C2CC2)C1 ZINC000363783288 384834560 /nfs/dbraw/zinc/83/45/60/384834560.db2.gz UAHAQUIBVYBGLF-JQWIXIFHSA-N 1 2 236.315 0.235 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+]1CCO[C@H](C2CC2)C1 ZINC000363783288 384834571 /nfs/dbraw/zinc/83/45/71/384834571.db2.gz UAHAQUIBVYBGLF-JQWIXIFHSA-N 1 2 236.315 0.235 20 30 BCEDLO C=C(C)CNC(=O)NCCn1cc[nH+]c1 ZINC000156696916 384905921 /nfs/dbraw/zinc/90/59/21/384905921.db2.gz YZRQBUINTCTRDV-UHFFFAOYSA-N 1 2 208.265 0.758 20 30 BCEDLO COC[C@H]1C[N@H+](Cc2ccc(C#N)cn2)CCO1 ZINC000551097397 384926161 /nfs/dbraw/zinc/92/61/61/384926161.db2.gz NNVNVXKODZJDRM-CYBMUJFWSA-N 1 2 247.298 0.800 20 30 BCEDLO COC[C@H]1C[N@@H+](Cc2ccc(C#N)cn2)CCO1 ZINC000551097397 384926165 /nfs/dbraw/zinc/92/61/65/384926165.db2.gz NNVNVXKODZJDRM-CYBMUJFWSA-N 1 2 247.298 0.800 20 30 BCEDLO C=C[C@H](O)C(=O)NCc1ccn2cc[nH+]c2c1 ZINC000646907409 385054410 /nfs/dbraw/zinc/05/44/10/385054410.db2.gz JOCRKTCQHIYDIG-JTQLQIEISA-N 1 2 231.255 0.497 20 30 BCEDLO CS(=O)(=O)NC[C@H]1CCC[N@H+](CCC#N)C1 ZINC000407948841 385095986 /nfs/dbraw/zinc/09/59/86/385095986.db2.gz VWMQQUUERSYRAU-SNVBAGLBSA-N 1 2 245.348 0.161 20 30 BCEDLO CS(=O)(=O)NC[C@H]1CCC[N@@H+](CCC#N)C1 ZINC000407948841 385095989 /nfs/dbraw/zinc/09/59/89/385095989.db2.gz VWMQQUUERSYRAU-SNVBAGLBSA-N 1 2 245.348 0.161 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CCc1ccnn1C ZINC000491298568 385324419 /nfs/dbraw/zinc/32/44/19/385324419.db2.gz VXCARQLRDNTZSN-LLVKDONJSA-N 1 2 219.288 0.297 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CCc1ccnn1C ZINC000491298568 385324425 /nfs/dbraw/zinc/32/44/25/385324425.db2.gz VXCARQLRDNTZSN-LLVKDONJSA-N 1 2 219.288 0.297 20 30 BCEDLO C#C[C@@H](CC)NC(=O)N[C@H]1CCn2cc[nH+]c2C1 ZINC000491351581 385385528 /nfs/dbraw/zinc/38/55/28/385385528.db2.gz URZKPZNOZPMJGZ-QWRGUYRKSA-N 1 2 246.314 0.909 20 30 BCEDLO C=CC[C@@H](CO)CNC(=O)C=Cc1c[nH]c[nH+]1 ZINC000492813674 385439764 /nfs/dbraw/zinc/43/97/64/385439764.db2.gz QGNJGYVIPIRCOH-ORAHPGNNSA-N 1 2 235.287 0.724 20 30 BCEDLO CN(CC[NH+]1CCOCC1)c1cccnc1C#N ZINC000290639841 385505530 /nfs/dbraw/zinc/50/55/30/385505530.db2.gz NOBQKFQUXFMBRX-UHFFFAOYSA-N 1 2 246.314 0.722 20 30 BCEDLO C=CC[N@H+](CCCC#N)[C@@H]1CCS(=O)(=O)C1 ZINC000171747878 385513161 /nfs/dbraw/zinc/51/31/61/385513161.db2.gz SCGYSYLYIBSANC-LLVKDONJSA-N 1 2 242.344 0.965 20 30 BCEDLO C=CC[N@@H+](CCCC#N)[C@@H]1CCS(=O)(=O)C1 ZINC000171747878 385513162 /nfs/dbraw/zinc/51/31/62/385513162.db2.gz SCGYSYLYIBSANC-LLVKDONJSA-N 1 2 242.344 0.965 20 30 BCEDLO N#CC1(NC(=O)/C=C/c2[nH]cc[nH+]2)CC1 ZINC000493160872 385540394 /nfs/dbraw/zinc/54/03/94/385540394.db2.gz SLLRVJXLPJXIJQ-OWOJBTEDSA-N 1 2 202.217 0.595 20 30 BCEDLO CNC(=O)CO[NH+]=C(N)c1ccc2c(c1)CCO2 ZINC000158189771 385552813 /nfs/dbraw/zinc/55/28/13/385552813.db2.gz GVSARCFCGCCKHT-UHFFFAOYSA-N 1 2 249.270 0.004 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1C[C@@H]1CC2(CCC2)C(=O)O1 ZINC000491698658 385560253 /nfs/dbraw/zinc/56/02/53/385560253.db2.gz BPCXZSLVYHOZSG-NEPJUHHUSA-N 1 2 249.310 0.806 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1C[C@@H]1CC2(CCC2)C(=O)O1 ZINC000491698658 385560257 /nfs/dbraw/zinc/56/02/57/385560257.db2.gz BPCXZSLVYHOZSG-NEPJUHHUSA-N 1 2 249.310 0.806 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1C[C@@H]1CC2(CCC2)C(=O)O1 ZINC000491698665 385561062 /nfs/dbraw/zinc/56/10/62/385561062.db2.gz BPCXZSLVYHOZSG-RYUDHWBXSA-N 1 2 249.310 0.806 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1C[C@@H]1CC2(CCC2)C(=O)O1 ZINC000491698665 385561064 /nfs/dbraw/zinc/56/10/64/385561064.db2.gz BPCXZSLVYHOZSG-RYUDHWBXSA-N 1 2 249.310 0.806 20 30 BCEDLO CC(C)(C)OC(=O)C[N@@H+]1CC[C@](O)(CC#N)C1 ZINC000592146616 385567782 /nfs/dbraw/zinc/56/77/82/385567782.db2.gz DHCSAKHSGDEZNZ-GFCCVEGCSA-N 1 2 240.303 0.679 20 30 BCEDLO CC(C)(C)OC(=O)C[N@H+]1CC[C@](O)(CC#N)C1 ZINC000592146616 385567786 /nfs/dbraw/zinc/56/77/86/385567786.db2.gz DHCSAKHSGDEZNZ-GFCCVEGCSA-N 1 2 240.303 0.679 20 30 BCEDLO C=CCNC(=O)[C@@H](C)N1CCn2c[nH+]cc2C1 ZINC000647939353 385600891 /nfs/dbraw/zinc/60/08/91/385600891.db2.gz LCLVMUKDEVNHPZ-SNVBAGLBSA-N 1 2 234.303 0.389 20 30 BCEDLO N#CCC(=O)NCCCNc1cccc[nH+]1 ZINC000309558375 385689730 /nfs/dbraw/zinc/68/97/30/385689730.db2.gz IOMNPRVHUSHDGN-UHFFFAOYSA-N 1 2 218.260 0.913 20 30 BCEDLO Cc1cc(CO[NH+]=C(N)[C@H]2CCCO2)no1 ZINC000284066743 385849014 /nfs/dbraw/zinc/84/90/14/385849014.db2.gz JWIZRXGSMTWBCB-SECBINFHSA-N 1 2 225.248 0.951 20 30 BCEDLO C=CCOCC[N@H+]1CCC[C@H](O)[C@H]1C(=O)OC ZINC000294692326 385883541 /nfs/dbraw/zinc/88/35/41/385883541.db2.gz TZOFQAZKYROHQX-QWRGUYRKSA-N 1 2 243.303 0.187 20 30 BCEDLO C=CCOCC[N@@H+]1CCC[C@H](O)[C@H]1C(=O)OC ZINC000294692326 385883544 /nfs/dbraw/zinc/88/35/44/385883544.db2.gz TZOFQAZKYROHQX-QWRGUYRKSA-N 1 2 243.303 0.187 20 30 BCEDLO C#CC[NH+]1CCN(c2ncc([N+](=O)[O-])cn2)CC1 ZINC000273631458 533156870 /nfs/dbraw/zinc/15/68/70/533156870.db2.gz QIWZEIAYHDNVRD-UHFFFAOYSA-N 1 2 247.258 0.140 20 30 BCEDLO C#CC[NH+]1CCN([C@@H](C)c2nc(CC)no2)CC1 ZINC000105865112 533157156 /nfs/dbraw/zinc/15/71/56/533157156.db2.gz GYLCYCGNHJQHKR-NSHDSACASA-N 1 2 248.330 0.944 20 30 BCEDLO C#CC[NH+]1CCN(c2ncnc3n[nH]cc32)CC1 ZINC000301103643 533157658 /nfs/dbraw/zinc/15/76/58/533157658.db2.gz ZNNRYAOJPNPBQS-UHFFFAOYSA-N 1 2 242.286 0.108 20 30 BCEDLO C[C@@H](C#N)C(=O)NCC[N@@H+]1CCOC(C)(C)C1 ZINC000347119153 386233889 /nfs/dbraw/zinc/23/38/89/386233889.db2.gz WKWRERNQRGNBRE-JTQLQIEISA-N 1 2 239.319 0.373 20 30 BCEDLO C[C@@H](C#N)C(=O)NCC[N@H+]1CCOC(C)(C)C1 ZINC000347119153 386233891 /nfs/dbraw/zinc/23/38/91/386233891.db2.gz WKWRERNQRGNBRE-JTQLQIEISA-N 1 2 239.319 0.373 20 30 BCEDLO C[C@H](C#N)C(=O)N[C@H](C)[C@H](C)[NH+]1CCOCC1 ZINC000347131939 386240493 /nfs/dbraw/zinc/24/04/93/386240493.db2.gz JHHGAHZFAJQAIU-MXWKQRLJSA-N 1 2 239.319 0.371 20 30 BCEDLO CCC(=O)N1CC[N@H+](CCOCCC#N)C1 ZINC000425517817 386308470 /nfs/dbraw/zinc/30/84/70/386308470.db2.gz XDJYCMMKOCXRLI-UHFFFAOYSA-N 1 2 225.292 0.428 20 30 BCEDLO CCC(=O)N1CC[N@@H+](CCOCCC#N)C1 ZINC000425517817 386308476 /nfs/dbraw/zinc/30/84/76/386308476.db2.gz XDJYCMMKOCXRLI-UHFFFAOYSA-N 1 2 225.292 0.428 20 30 BCEDLO Cc1cc(NC[C@H](O)C2CC2)c(C#N)c[nH+]1 ZINC000399190568 386410064 /nfs/dbraw/zinc/41/00/64/386410064.db2.gz PSBLZJQVMGGNJB-LBPRGKRZSA-N 1 2 217.272 0.866 20 30 BCEDLO Cn1ncnc1C[NH+]1CCC(C)(C#N)CC1 ZINC000227353137 386478542 /nfs/dbraw/zinc/47/85/42/386478542.db2.gz INFUABRTWOEGFB-UHFFFAOYSA-N 1 2 219.292 0.941 20 30 BCEDLO CC#CC[N@H+](C)CC1(CS(C)(=O)=O)CC1 ZINC000339759156 386593442 /nfs/dbraw/zinc/59/34/42/386593442.db2.gz XLQDKXNADVXBDX-UHFFFAOYSA-N 1 2 229.345 0.766 20 30 BCEDLO CC#CC[N@@H+](C)CC1(CS(C)(=O)=O)CC1 ZINC000339759156 386593448 /nfs/dbraw/zinc/59/34/48/386593448.db2.gz XLQDKXNADVXBDX-UHFFFAOYSA-N 1 2 229.345 0.766 20 30 BCEDLO CCn1nncc1C(=O)NCc1[nH]c[nH+]c1C ZINC000328871915 386637236 /nfs/dbraw/zinc/63/72/36/386637236.db2.gz DRPWFLDTOAGSNT-UHFFFAOYSA-N 1 2 234.263 0.834 20 30 BCEDLO COC[C@H](O)CNC(=O)c1c[nH+]c(C)[nH]1 ZINC000330436402 386694243 /nfs/dbraw/zinc/69/42/43/386694243.db2.gz MMKYMHXXKWRCNL-SSDOTTSWSA-N 1 2 213.237 0.030 20 30 BCEDLO Cc1[nH]c(C(=O)NCCc2ncn(C)n2)c[nH+]1 ZINC000330465576 386721638 /nfs/dbraw/zinc/72/16/38/386721638.db2.gz WMJQLGSZMZJBPZ-UHFFFAOYSA-N 1 2 234.263 0.394 20 30 BCEDLO C[C@@H](CC#N)NC(=O)[C@H](c1c[nH+]cn1C)N(C)C ZINC000330465234 386721979 /nfs/dbraw/zinc/72/19/79/386721979.db2.gz WJAZEOZNVRVUFE-ONGXEEELSA-N 1 2 249.318 0.441 20 30 BCEDLO CC[C@H](C(=O)NCC#N)[N@@H+]1CCO[C@H](CC)C1 ZINC000330443446 386740201 /nfs/dbraw/zinc/74/02/01/386740201.db2.gz FXMNRRZEYVSVLK-GHMZBOCLSA-N 1 2 239.319 0.516 20 30 BCEDLO CC[C@H](C(=O)NCC#N)[N@H+]1CCO[C@H](CC)C1 ZINC000330443446 386740205 /nfs/dbraw/zinc/74/02/05/386740205.db2.gz FXMNRRZEYVSVLK-GHMZBOCLSA-N 1 2 239.319 0.516 20 30 BCEDLO Cc1[nH]c(C(=O)NCC(=O)NC(C)(C)C)c[nH+]1 ZINC000330463125 386723235 /nfs/dbraw/zinc/72/32/35/386723235.db2.gz TXZDVXUTJCRXHZ-UHFFFAOYSA-N 1 2 238.291 0.937 20 30 BCEDLO CC#CC[N@H+](C)CC(=O)Nc1c(C)n[nH]c1C ZINC000293212730 386791179 /nfs/dbraw/zinc/79/11/79/386791179.db2.gz RHNOGYRIZWINED-UHFFFAOYSA-N 1 2 234.303 0.920 20 30 BCEDLO CC#CC[N@@H+](C)CC(=O)Nc1c(C)n[nH]c1C ZINC000293212730 386791186 /nfs/dbraw/zinc/79/11/86/386791186.db2.gz RHNOGYRIZWINED-UHFFFAOYSA-N 1 2 234.303 0.920 20 30 BCEDLO C[C@@H](Cn1cc[nH+]c1)NC(=O)N(C)CCO ZINC000330572486 386794429 /nfs/dbraw/zinc/79/44/29/386794429.db2.gz FZWZFWAHKYQUAU-VIFPVBQESA-N 1 2 226.280 0.110 20 30 BCEDLO C[C@@H](Cn1cc[nH+]c1)[NH+]=C([O-])N(C)CCO ZINC000330572486 386794431 /nfs/dbraw/zinc/79/44/31/386794431.db2.gz FZWZFWAHKYQUAU-VIFPVBQESA-N 1 2 226.280 0.110 20 30 BCEDLO Cc1cc(C[N@@H+](C)CCNC(=O)N(C)C)no1 ZINC000330625665 386823186 /nfs/dbraw/zinc/82/31/86/386823186.db2.gz UCKGMONVMYZSOK-UHFFFAOYSA-N 1 2 240.307 0.890 20 30 BCEDLO Cc1cc(C[N@H+](C)CCNC(=O)N(C)C)no1 ZINC000330625665 386823192 /nfs/dbraw/zinc/82/31/92/386823192.db2.gz UCKGMONVMYZSOK-UHFFFAOYSA-N 1 2 240.307 0.890 20 30 BCEDLO CN(C)[C@H](C(=O)N(C)CCC#N)c1c[nH+]cn1C ZINC000330684140 386830243 /nfs/dbraw/zinc/83/02/43/386830243.db2.gz JQXCULWIGYJVOZ-NSHDSACASA-N 1 2 249.318 0.395 20 30 BCEDLO C[N@@H+]1CCO[C@H](CNC(=O)NCCCC#N)C1 ZINC000330809467 386894479 /nfs/dbraw/zinc/89/44/79/386894479.db2.gz BBSIDROWVMYWRJ-SNVBAGLBSA-N 1 2 240.307 0.124 20 30 BCEDLO C[N@H+]1CCO[C@H](CNC(=O)NCCCC#N)C1 ZINC000330809467 386894487 /nfs/dbraw/zinc/89/44/87/386894487.db2.gz BBSIDROWVMYWRJ-SNVBAGLBSA-N 1 2 240.307 0.124 20 30 BCEDLO C[C@H](C(=O)NCCCC#N)[NH+]1CCOCC1 ZINC000330794981 386890158 /nfs/dbraw/zinc/89/01/58/386890158.db2.gz ANPLDOFQPGWCDH-SNVBAGLBSA-N 1 2 225.292 0.127 20 30 BCEDLO C#CC[C@@H](C)NC(=O)N[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000368205397 533204801 /nfs/dbraw/zinc/20/48/01/533204801.db2.gz OZYHZUKQRRZQGW-NXEZZACHSA-N 1 2 246.314 0.978 20 30 BCEDLO C#CC[C@@H](C)NC(=O)N[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000368205397 533204805 /nfs/dbraw/zinc/20/48/05/533204805.db2.gz OZYHZUKQRRZQGW-NXEZZACHSA-N 1 2 246.314 0.978 20 30 BCEDLO C#CC[C@@H](C)NC(=O)[C@@H]1CCc2[nH+]ccn2C1 ZINC000373725260 533205623 /nfs/dbraw/zinc/20/56/23/533205623.db2.gz FUXPSFVCTUQKFN-GHMZBOCLSA-N 1 2 231.299 0.974 20 30 BCEDLO C[C@@H]1C[C@H]1CC(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000516654156 386956920 /nfs/dbraw/zinc/95/69/20/386956920.db2.gz IMTNTZXZTZZPEO-SCVCMEIPSA-N 1 2 223.320 0.993 20 30 BCEDLO Cc1cc(NCCNC(=O)N(C)C)c(C#N)c[nH+]1 ZINC000399527691 386957710 /nfs/dbraw/zinc/95/77/10/386957710.db2.gz STQIMAHRMAVEAO-UHFFFAOYSA-N 1 2 247.302 0.367 20 30 BCEDLO Cc1cc(N[C@@H](C)C[S@](C)=O)c(C#N)c[nH+]1 ZINC000399640683 387068923 /nfs/dbraw/zinc/06/89/23/387068923.db2.gz KCLJIEVQGARKGL-FVMDXXJSSA-N 1 2 237.328 0.863 20 30 BCEDLO CNC(=O)CCCNc1cc(C)[nH+]cc1C#N ZINC000399428740 387098124 /nfs/dbraw/zinc/09/81/24/387098124.db2.gz KJWQMJAKVICHHN-UHFFFAOYSA-N 1 2 232.287 0.622 20 30 BCEDLO C#CC[C@H](C)NC(=O)N[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000368205399 533210814 /nfs/dbraw/zinc/21/08/14/533210814.db2.gz OZYHZUKQRRZQGW-VHSXEESVSA-N 1 2 246.314 0.978 20 30 BCEDLO C#CC[C@H](C)NC(=O)N[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000368205399 533210819 /nfs/dbraw/zinc/21/08/19/533210819.db2.gz OZYHZUKQRRZQGW-VHSXEESVSA-N 1 2 246.314 0.978 20 30 BCEDLO CS(=O)(=O)CCC[NH+]1CCC(F)(C#N)CC1 ZINC000352458998 387226386 /nfs/dbraw/zinc/22/63/86/387226386.db2.gz RPPFJULOWPKNQA-UHFFFAOYSA-N 1 2 248.323 0.749 20 30 BCEDLO Cn1c[nH+]cc1CC(=O)NCC1(CC#N)CC1 ZINC000514961898 387313925 /nfs/dbraw/zinc/31/39/25/387313925.db2.gz WWMFOXVJBVJKBD-UHFFFAOYSA-N 1 2 232.287 0.773 20 30 BCEDLO CC#CC[NH+]1CCN([C@@H](CC)C(=O)OC)CC1 ZINC000352662055 387425639 /nfs/dbraw/zinc/42/56/39/387425639.db2.gz WGCKRYDPWKEFSQ-LBPRGKRZSA-N 1 2 238.331 0.579 20 30 BCEDLO CC#CC(=O)N[C@H]1CCN(c2cccc[nH+]2)C1 ZINC000278290892 387551021 /nfs/dbraw/zinc/55/10/21/387551021.db2.gz GXFKCKKBIVCITF-NSHDSACASA-N 1 2 229.283 0.800 20 30 BCEDLO CC(C)CC[C@@H](O)C[NH+]1CC(O)(CC#N)C1 ZINC000424133047 387636948 /nfs/dbraw/zinc/63/69/48/387636948.db2.gz IUKQCGYMIAKCEW-LLVKDONJSA-N 1 2 226.320 0.744 20 30 BCEDLO C=CC[N@H+]1CCC[C@H](C(=O)OC)[C@@H]1C(=O)OC ZINC000441646532 387774119 /nfs/dbraw/zinc/77/41/19/387774119.db2.gz QAKFEYWBEDDTMR-VHSXEESVSA-N 1 2 241.287 0.599 20 30 BCEDLO C=CC[N@@H+]1CCC[C@H](C(=O)OC)[C@@H]1C(=O)OC ZINC000441646532 387774121 /nfs/dbraw/zinc/77/41/21/387774121.db2.gz QAKFEYWBEDDTMR-VHSXEESVSA-N 1 2 241.287 0.599 20 30 BCEDLO C=CCNC(=O)N(C)[C@H](C)C[NH+]1CCOCC1 ZINC000432645492 387807627 /nfs/dbraw/zinc/80/76/27/387807627.db2.gz PCHPVUMKZRHKMX-LLVKDONJSA-N 1 2 241.335 0.535 20 30 BCEDLO C#CC[NH+](CC#C)CC(=O)NCc1cccnc1 ZINC000174050326 387904004 /nfs/dbraw/zinc/90/40/04/387904004.db2.gz HYUXEOVGVDIIJC-UHFFFAOYSA-N 1 2 241.294 0.266 20 30 BCEDLO C=CCOCC[N@@H+](C)[C@@H](C)CS(=O)(=O)CC ZINC000338999440 135051398 /nfs/dbraw/zinc/05/13/98/135051398.db2.gz YFAALPHQTVJWOJ-NSHDSACASA-N 1 2 249.376 0.944 20 30 BCEDLO C=CCOCC[N@H+](C)[C@@H](C)CS(=O)(=O)CC ZINC000338999440 135051401 /nfs/dbraw/zinc/05/14/01/135051401.db2.gz YFAALPHQTVJWOJ-NSHDSACASA-N 1 2 249.376 0.944 20 30 BCEDLO CC#CC[N@@H+](CCOC)[C@@H]1CCS(=O)(=O)C1 ZINC000159126680 387985689 /nfs/dbraw/zinc/98/56/89/387985689.db2.gz NTTVKPFKKCGURT-LLVKDONJSA-N 1 2 245.344 0.145 20 30 BCEDLO CC#CC[N@H+](CCOC)[C@@H]1CCS(=O)(=O)C1 ZINC000159126680 387985693 /nfs/dbraw/zinc/98/56/93/387985693.db2.gz NTTVKPFKKCGURT-LLVKDONJSA-N 1 2 245.344 0.145 20 30 BCEDLO CC#CC[N@@H+](CCOC)[C@H]1CCS(=O)(=O)C1 ZINC000159126817 387985993 /nfs/dbraw/zinc/98/59/93/387985993.db2.gz NTTVKPFKKCGURT-NSHDSACASA-N 1 2 245.344 0.145 20 30 BCEDLO CC#CC[N@H+](CCOC)[C@H]1CCS(=O)(=O)C1 ZINC000159126817 387985997 /nfs/dbraw/zinc/98/59/97/387985997.db2.gz NTTVKPFKKCGURT-NSHDSACASA-N 1 2 245.344 0.145 20 30 BCEDLO C=CCNC(=O)C[N@H+]1C[C@H](C)O[C@@H](C)[C@H]1C ZINC000446084244 387997122 /nfs/dbraw/zinc/99/71/22/387997122.db2.gz TTZWBBDRCGYQBP-AXFHLTTASA-N 1 2 226.320 0.786 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1C[C@H](C)O[C@@H](C)[C@H]1C ZINC000446084244 387997126 /nfs/dbraw/zinc/99/71/26/387997126.db2.gz TTZWBBDRCGYQBP-AXFHLTTASA-N 1 2 226.320 0.786 20 30 BCEDLO C=CCNC(=O)C[N@H+]1C[C@H](C)O[C@H](C)[C@H]1C ZINC000446084247 387998157 /nfs/dbraw/zinc/99/81/57/387998157.db2.gz TTZWBBDRCGYQBP-HBNTYKKESA-N 1 2 226.320 0.786 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1C[C@H](C)O[C@H](C)[C@H]1C ZINC000446084247 387998160 /nfs/dbraw/zinc/99/81/60/387998160.db2.gz TTZWBBDRCGYQBP-HBNTYKKESA-N 1 2 226.320 0.786 20 30 BCEDLO C#CC[NH+]1CCN(CN2C[C@@H](CC)CC2=O)CC1 ZINC000119170734 388106788 /nfs/dbraw/zinc/10/67/88/388106788.db2.gz YOPJKDPMVCOGMW-ZDUSSCGKSA-N 1 2 249.358 0.453 20 30 BCEDLO C#CC[N@H+]1CCN(CC)[C@@H](c2ncc[nH]2)C1 ZINC000490714916 388249274 /nfs/dbraw/zinc/24/92/74/388249274.db2.gz SJGWAGWNNHTFKO-LLVKDONJSA-N 1 2 218.304 0.722 20 30 BCEDLO C#CC[N@@H+]1CCN(CC)[C@@H](c2ncc[nH]2)C1 ZINC000490714916 388249277 /nfs/dbraw/zinc/24/92/77/388249277.db2.gz SJGWAGWNNHTFKO-LLVKDONJSA-N 1 2 218.304 0.722 20 30 BCEDLO C#CC[NH+](CC#C)C/C=C(/C)C(=O)OC ZINC000490780209 388254626 /nfs/dbraw/zinc/25/46/26/388254626.db2.gz GIZYQHWDCBFZBO-XFFZJAGNSA-N 1 2 205.257 0.674 20 30 BCEDLO C#CC[N@@H+](CCSC)[C@H]1CCS(=O)(=O)C1 ZINC000490891318 388258373 /nfs/dbraw/zinc/25/83/73/388258373.db2.gz DAGJJVYJCIGISM-JTQLQIEISA-N 1 2 247.385 0.472 20 30 BCEDLO C#CC[N@H+](CCSC)[C@H]1CCS(=O)(=O)C1 ZINC000490891318 388258375 /nfs/dbraw/zinc/25/83/75/388258375.db2.gz DAGJJVYJCIGISM-JTQLQIEISA-N 1 2 247.385 0.472 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1C[C@@H]1CCCCO1 ZINC000491296452 388283381 /nfs/dbraw/zinc/28/33/81/388283381.db2.gz MDAMITGNNXSRRB-NEPJUHHUSA-N 1 2 209.289 0.890 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1C[C@@H]1CCCCO1 ZINC000491296452 388283382 /nfs/dbraw/zinc/28/33/82/388283382.db2.gz MDAMITGNNXSRRB-NEPJUHHUSA-N 1 2 209.289 0.890 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1C[C@H]1CCCCO1 ZINC000491296455 388283637 /nfs/dbraw/zinc/28/36/37/388283637.db2.gz MDAMITGNNXSRRB-VXGBXAGGSA-N 1 2 209.289 0.890 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1C[C@H]1CCCCO1 ZINC000491296455 388283638 /nfs/dbraw/zinc/28/36/38/388283638.db2.gz MDAMITGNNXSRRB-VXGBXAGGSA-N 1 2 209.289 0.890 20 30 BCEDLO C#CCN(C)C(=O)NCc1c[nH+]cn1C ZINC000491314938 388284370 /nfs/dbraw/zinc/28/43/70/388284370.db2.gz JYWKHQQBADYDBG-UHFFFAOYSA-N 1 2 206.249 0.195 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CCc1cnn(C)c1 ZINC000491337765 388286000 /nfs/dbraw/zinc/28/60/00/388286000.db2.gz CMRMVNLYJQLCFX-GFCCVEGCSA-N 1 2 219.288 0.297 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CCc1cnn(C)c1 ZINC000491337765 388286001 /nfs/dbraw/zinc/28/60/01/388286001.db2.gz CMRMVNLYJQLCFX-GFCCVEGCSA-N 1 2 219.288 0.297 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CCO[C@@H]1CCCCO1 ZINC000491338947 388286369 /nfs/dbraw/zinc/28/63/69/388286369.db2.gz MRQZEOXPCIKUOS-QWHCGFSZSA-N 1 2 239.315 0.864 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CCO[C@@H]1CCCCO1 ZINC000491338947 388286371 /nfs/dbraw/zinc/28/63/71/388286371.db2.gz MRQZEOXPCIKUOS-QWHCGFSZSA-N 1 2 239.315 0.864 20 30 BCEDLO CC#CC[N@@H+]1CCCC[C@@H]1CS(C)(=O)=O ZINC000451660492 388288599 /nfs/dbraw/zinc/28/85/99/388288599.db2.gz QODGRHBQLWZPQG-LLVKDONJSA-N 1 2 229.345 0.909 20 30 BCEDLO CC#CC[N@H+]1CCCC[C@@H]1CS(C)(=O)=O ZINC000451660492 388288601 /nfs/dbraw/zinc/28/86/01/388288601.db2.gz QODGRHBQLWZPQG-LLVKDONJSA-N 1 2 229.345 0.909 20 30 BCEDLO C#CCNC(=O)CC[NH2+][C@H](C)c1csnn1 ZINC000491381337 388290180 /nfs/dbraw/zinc/29/01/80/388290180.db2.gz DBTFOVWOKBHISJ-MRVPVSSYSA-N 1 2 238.316 0.328 20 30 BCEDLO C#C[C@@H](CC)NC(=O)[C@H]1CCn2c[nH+]cc2C1 ZINC000491524078 388301342 /nfs/dbraw/zinc/30/13/42/388301342.db2.gz IUJCPQIQEZRJQQ-QWRGUYRKSA-N 1 2 231.299 0.974 20 30 BCEDLO C#CC[NH+]1CCN(c2nnc(C)n2C2CC2)CC1 ZINC000491537723 388302052 /nfs/dbraw/zinc/30/20/52/388302052.db2.gz STEXTYWMKRPEDD-UHFFFAOYSA-N 1 2 245.330 0.677 20 30 BCEDLO C#CCN(CC#C)C(=O)C=Cc1c[nH]c[nH+]1 ZINC000491626007 388305965 /nfs/dbraw/zinc/30/59/65/388305965.db2.gz KUYKFNURCNFQDN-WAYWQWQTSA-N 1 2 213.240 0.518 20 30 BCEDLO C#CCN(CC#N)C(=O)[C@H](C)Cc1c[nH+]c[nH]1 ZINC000491631510 388306626 /nfs/dbraw/zinc/30/66/26/388306626.db2.gz OIHISPOKUJGMMB-SNVBAGLBSA-N 1 2 230.271 0.574 20 30 BCEDLO C#CCN(CC#N)C(=O)[C@H](C)Cc1c[nH]c[nH+]1 ZINC000491631510 388306627 /nfs/dbraw/zinc/30/66/27/388306627.db2.gz OIHISPOKUJGMMB-SNVBAGLBSA-N 1 2 230.271 0.574 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)CCc1[nH]cc[nH+]1 ZINC000491682741 388310611 /nfs/dbraw/zinc/31/06/11/388310611.db2.gz UOQMFHTWXQVNCO-SECBINFHSA-N 1 2 205.261 0.822 20 30 BCEDLO C#CC[N@H+](CC#CC)CCNC(=O)NC(C)C ZINC000491695374 388311923 /nfs/dbraw/zinc/31/19/23/388311923.db2.gz BXMUQIODUNIKTA-UHFFFAOYSA-N 1 2 235.331 0.653 20 30 BCEDLO C#CC[N@@H+](CC#CC)CCNC(=O)NC(C)C ZINC000491695374 388311924 /nfs/dbraw/zinc/31/19/24/388311924.db2.gz BXMUQIODUNIKTA-UHFFFAOYSA-N 1 2 235.331 0.653 20 30 BCEDLO C#CCN(CC#C)C(=O)C[C@@H](C)n1cc[nH+]c1 ZINC000491703446 388312887 /nfs/dbraw/zinc/31/28/87/388312887.db2.gz SPCFJEPFZGCUAV-GFCCVEGCSA-N 1 2 229.283 0.929 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1C[C@@H](O)COC(C)C ZINC000491749798 388317542 /nfs/dbraw/zinc/31/75/42/388317542.db2.gz VGHPWHVUDNTWEZ-VXGBXAGGSA-N 1 2 227.304 0.106 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1C[C@@H](O)COC(C)C ZINC000491749798 388317543 /nfs/dbraw/zinc/31/75/43/388317543.db2.gz VGHPWHVUDNTWEZ-VXGBXAGGSA-N 1 2 227.304 0.106 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@H+](C)CC(C)(C)C#N ZINC000491772683 388319251 /nfs/dbraw/zinc/31/92/51/388319251.db2.gz ADUSYTUETWILIK-SNVBAGLBSA-N 1 2 221.304 0.606 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@@H+](C)CC(C)(C)C#N ZINC000491772683 388319252 /nfs/dbraw/zinc/31/92/52/388319252.db2.gz ADUSYTUETWILIK-SNVBAGLBSA-N 1 2 221.304 0.606 20 30 BCEDLO C#C[C@@H](CC)NC(=O)[C@@H]1CCn2cc[nH+]c2C1 ZINC000491780429 388320310 /nfs/dbraw/zinc/32/03/10/388320310.db2.gz DJBNYRICBSVJNR-MNOVXSKESA-N 1 2 231.299 0.974 20 30 BCEDLO C#C[C@H](CC)NC(=O)NCCCn1cc[nH+]c1 ZINC000491815789 388323258 /nfs/dbraw/zinc/32/32/58/388323258.db2.gz LTDQDHKDKIWUIR-LLVKDONJSA-N 1 2 234.303 0.984 20 30 BCEDLO C#CC[NH+]1CCN(CN2C[C@@H](C)[C@H](C)C2=O)CC1 ZINC000491816475 388323434 /nfs/dbraw/zinc/32/34/34/388323434.db2.gz HMZBTZDCEWKACM-OLZOCXBDSA-N 1 2 249.358 0.309 20 30 BCEDLO C#CC[N@@H+](CC[C@@H](C)F)[C@@H]1CCS(=O)(=O)C1 ZINC000491070285 388267618 /nfs/dbraw/zinc/26/76/18/388267618.db2.gz ANEZZVVPANPBGC-GHMZBOCLSA-N 1 2 247.335 0.857 20 30 BCEDLO C#CC[N@H+](CC[C@@H](C)F)[C@@H]1CCS(=O)(=O)C1 ZINC000491070285 388267620 /nfs/dbraw/zinc/26/76/20/388267620.db2.gz ANEZZVVPANPBGC-GHMZBOCLSA-N 1 2 247.335 0.857 20 30 BCEDLO C#CC[N@@H+](CCCCF)[C@H]1CCS(=O)(=O)C1 ZINC000491178819 388275257 /nfs/dbraw/zinc/27/52/57/388275257.db2.gz BSUAEKQCTLDGML-NSHDSACASA-N 1 2 247.335 0.858 20 30 BCEDLO C#CC[N@H+](CCCCF)[C@H]1CCS(=O)(=O)C1 ZINC000491178819 388275258 /nfs/dbraw/zinc/27/52/58/388275258.db2.gz BSUAEKQCTLDGML-NSHDSACASA-N 1 2 247.335 0.858 20 30 BCEDLO C#CCNC(=O)CC[NH2+][C@@](C)(CC)C(=O)OC ZINC000491201387 388276913 /nfs/dbraw/zinc/27/69/13/388276913.db2.gz HDNSTSSLIUHENQ-LBPRGKRZSA-N 1 2 240.303 0.057 20 30 BCEDLO Cn1cc[nH+]c1CNc1c(C#N)cnn1C ZINC000596112235 388404353 /nfs/dbraw/zinc/40/43/53/388404353.db2.gz KMRUUVLVISVMBD-UHFFFAOYSA-N 1 2 216.248 0.637 20 30 BCEDLO C=CCOCC(=O)NCC[N@@H+]1CCO[C@H](C)C1 ZINC000519100008 256642344 /nfs/dbraw/zinc/64/23/44/256642344.db2.gz AYYIBRIHKOKMEL-LLVKDONJSA-N 1 2 242.319 0.026 20 30 BCEDLO C=CCOCC(=O)NCC[N@H+]1CCO[C@H](C)C1 ZINC000519100008 256642346 /nfs/dbraw/zinc/64/23/46/256642346.db2.gz AYYIBRIHKOKMEL-LLVKDONJSA-N 1 2 242.319 0.026 20 30 BCEDLO C=CCNC(=O)[C@@H]1CCn2cc[nH+]c2C1 ZINC000096785763 256646852 /nfs/dbraw/zinc/64/68/52/256646852.db2.gz VMHSDUGHOKNKJL-SECBINFHSA-N 1 2 205.261 0.748 20 30 BCEDLO C=C[C@@H](O)C(=O)NCCc1cn2ccccc2[nH+]1 ZINC000646619043 388395928 /nfs/dbraw/zinc/39/59/28/388395928.db2.gz XGTHIQXAOWUCCG-LLVKDONJSA-N 1 2 245.282 0.540 20 30 BCEDLO C=C[C@H](O)C(=O)NCCc1cn2ccccc2[nH+]1 ZINC000646619044 388396030 /nfs/dbraw/zinc/39/60/30/388396030.db2.gz XGTHIQXAOWUCCG-NSHDSACASA-N 1 2 245.282 0.540 20 30 BCEDLO C#CCNC(=O)[C@H](C)[NH2+][C@@H](C)c1ccon1 ZINC000309559924 388457402 /nfs/dbraw/zinc/45/74/02/388457402.db2.gz KTDJBEIQOMCVKX-IUCAKERBSA-N 1 2 221.260 0.463 20 30 BCEDLO C=CCn1cc(C(=O)NC2C[NH+](C(C)C)C2)nn1 ZINC000648865871 388475359 /nfs/dbraw/zinc/47/53/59/388475359.db2.gz PUIDMSBZZLBGDX-UHFFFAOYSA-N 1 2 249.318 0.287 20 30 BCEDLO Cc1cn2c([nH+]1)CN(c1cc(C#N)cnn1)CC2 ZINC000596190767 388407924 /nfs/dbraw/zinc/40/79/24/388407924.db2.gz YJEMJJLIGONZSI-UHFFFAOYSA-N 1 2 240.270 0.873 20 30 BCEDLO C=CC[C@@H](CO)NC(=O)[C@@H]1CCc2c[nH+]cn2C1 ZINC000564335465 388498918 /nfs/dbraw/zinc/49/89/18/388498918.db2.gz NAWAYHGQZLYFML-MNOVXSKESA-N 1 2 249.314 0.499 20 30 BCEDLO C#CC[NH2+][C@@H](C(N)=O)c1ccc(F)cc1 ZINC000078427922 388500356 /nfs/dbraw/zinc/50/03/56/388500356.db2.gz ODHWEWSBHQEGHH-SNVBAGLBSA-N 1 2 206.220 0.575 20 30 BCEDLO N#Cc1ccc(C[N@@H+]2C[C@@H]3COC[C@H](C2)O3)nc1 ZINC000516980053 388659999 /nfs/dbraw/zinc/65/99/99/388659999.db2.gz VSICQKJLTGEOHK-BETUJISGSA-N 1 2 245.282 0.553 20 30 BCEDLO N#Cc1ccc(C[N@H+]2C[C@@H]3COC[C@H](C2)O3)nc1 ZINC000516980053 388660003 /nfs/dbraw/zinc/66/00/03/388660003.db2.gz VSICQKJLTGEOHK-BETUJISGSA-N 1 2 245.282 0.553 20 30 BCEDLO CC[C@@H]1C(=O)NCC[N@H+]1Cc1cc(C#N)n(C)c1 ZINC000191318202 388661755 /nfs/dbraw/zinc/66/17/55/388661755.db2.gz YEPRSVCOQUZLKJ-GFCCVEGCSA-N 1 2 246.314 0.607 20 30 BCEDLO CC[C@@H]1C(=O)NCC[N@@H+]1Cc1cc(C#N)n(C)c1 ZINC000191318202 388661757 /nfs/dbraw/zinc/66/17/57/388661757.db2.gz YEPRSVCOQUZLKJ-GFCCVEGCSA-N 1 2 246.314 0.607 20 30 BCEDLO C#CC[NH+]1CCN(CN2CCSC2=O)CC1 ZINC000124346644 388662089 /nfs/dbraw/zinc/66/20/89/388662089.db2.gz KUFVKKYHQIRQGU-UHFFFAOYSA-N 1 2 239.344 0.364 20 30 BCEDLO C[C@@H](c1ccccn1)[N@H+](C)CC(=O)NCC#N ZINC000128040987 388736246 /nfs/dbraw/zinc/73/62/46/388736246.db2.gz MOFXJPHPMJMNCT-JTQLQIEISA-N 1 2 232.287 0.714 20 30 BCEDLO C[C@@H](c1ccccn1)[N@@H+](C)CC(=O)NCC#N ZINC000128040987 388736247 /nfs/dbraw/zinc/73/62/47/388736247.db2.gz MOFXJPHPMJMNCT-JTQLQIEISA-N 1 2 232.287 0.714 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)CSC)CC1 ZINC000195336327 388705682 /nfs/dbraw/zinc/70/56/82/388705682.db2.gz ZKSHRHDTUGOQAQ-UHFFFAOYSA-N 1 2 212.318 0.127 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@@H+]1CCC(=O)[C@@H](C)C1 ZINC000229511319 388792071 /nfs/dbraw/zinc/79/20/71/388792071.db2.gz FLQWLQSJPGRCMK-UWVGGRQHSA-N 1 2 224.304 0.588 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@H+]1CCC(=O)[C@@H](C)C1 ZINC000229511319 388792075 /nfs/dbraw/zinc/79/20/75/388792075.db2.gz FLQWLQSJPGRCMK-UWVGGRQHSA-N 1 2 224.304 0.588 20 30 BCEDLO CC#CC[C@@H](CO)NC(=O)CCc1c[nH+]cn1C ZINC000649182795 388895665 /nfs/dbraw/zinc/89/56/65/388895665.db2.gz FEEOTDKORNEVHA-NSHDSACASA-N 1 2 249.314 0.243 20 30 BCEDLO CC#CC[C@@H](CO)NC(=O)c1c[nH+]c(C)[nH]1 ZINC000649186760 388899110 /nfs/dbraw/zinc/89/91/10/388899110.db2.gz DBHMTPHPVDUSFM-VIFPVBQESA-N 1 2 221.260 0.222 20 30 BCEDLO Cc1cnccc1C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000565050873 388911497 /nfs/dbraw/zinc/91/14/97/388911497.db2.gz IVFCTRKXHCSYOF-ZDUSSCGKSA-N 1 2 246.314 0.964 20 30 BCEDLO C=CCCOCCNC(=O)Cc1c[nH+]cn1C ZINC000565321809 388939355 /nfs/dbraw/zinc/93/93/55/388939355.db2.gz NAPUFBVNUSGGGR-UHFFFAOYSA-N 1 2 237.303 0.672 20 30 BCEDLO O=C(N[C@H]1[C@@H]2COC[C@@H]21)N1CCn2cc[nH+]c2C1 ZINC000330006787 133993356 /nfs/dbraw/zinc/99/33/56/133993356.db2.gz DCFFGWSAECZJSV-JZYVYDRUSA-N 1 2 248.286 0.258 20 30 BCEDLO N#CC1(NC(=O)CCc2[nH]cc[nH+]2)CCC1 ZINC000331631607 134000880 /nfs/dbraw/zinc/00/08/80/134000880.db2.gz SODZXSLSXNPTSK-UHFFFAOYSA-N 1 2 218.260 0.905 20 30 BCEDLO C[C@H](C#N)C(=O)NCC1([NH+]2CCOCC2)CC1 ZINC000331573161 134000974 /nfs/dbraw/zinc/00/09/74/134000974.db2.gz ZYVOGPNYZDUZOT-SNVBAGLBSA-N 1 2 237.303 0.127 20 30 BCEDLO N#CCC1(O)C[NH+](C[C@@H](O)C2CCCCC2)C1 ZINC000332442370 134004843 /nfs/dbraw/zinc/00/48/43/134004843.db2.gz KHTUPDXHJKUNCF-GFCCVEGCSA-N 1 2 238.331 0.888 20 30 BCEDLO N#CCNC(=O)CN1CCC[C@H]1c1[nH]cc[nH+]1 ZINC000332396507 134005055 /nfs/dbraw/zinc/00/50/55/134005055.db2.gz SYUDHDZTQJUUPS-VIFPVBQESA-N 1 2 233.275 0.186 20 30 BCEDLO C[C@@H](C#N)C[N@H+](C)CCCS(=O)(=O)N(C)C ZINC000332501861 134005369 /nfs/dbraw/zinc/00/53/69/134005369.db2.gz JAWCBEXPYHIBNU-JTQLQIEISA-N 1 2 247.364 0.359 20 30 BCEDLO C[C@@H](C#N)C[N@@H+](C)CCCS(=O)(=O)N(C)C ZINC000332501861 134005370 /nfs/dbraw/zinc/00/53/70/134005370.db2.gz JAWCBEXPYHIBNU-JTQLQIEISA-N 1 2 247.364 0.359 20 30 BCEDLO O=C(NCc1c[nH+]c[nH]1)c1cc2n(n1)CCCO2 ZINC000330350426 134005872 /nfs/dbraw/zinc/00/58/72/134005872.db2.gz LBJJKWNPZPUKMY-UHFFFAOYSA-N 1 2 247.258 0.894 20 30 BCEDLO O=C(NCc1c[nH]c[nH+]1)c1cc2n(n1)CCCO2 ZINC000330350426 134005873 /nfs/dbraw/zinc/00/58/73/134005873.db2.gz LBJJKWNPZPUKMY-UHFFFAOYSA-N 1 2 247.258 0.894 20 30 BCEDLO N#CCCNC(=O)N1CCC[C@@H]1Cn1cc[nH+]c1 ZINC000332720042 134009348 /nfs/dbraw/zinc/00/93/48/134009348.db2.gz RMUQRFZNKLUJBB-LLVKDONJSA-N 1 2 247.302 0.971 20 30 BCEDLO N#C[C@@H]1CC[C@H]([N@H+]2CCN(C3CC3)C(=O)C2)C1 ZINC000335978865 134032534 /nfs/dbraw/zinc/03/25/34/134032534.db2.gz FICJYKNWGBKYPT-PWSUYJOCSA-N 1 2 233.315 0.985 20 30 BCEDLO N#C[C@@H]1CC[C@H]([N@@H+]2CCN(C3CC3)C(=O)C2)C1 ZINC000335978865 134032535 /nfs/dbraw/zinc/03/25/35/134032535.db2.gz FICJYKNWGBKYPT-PWSUYJOCSA-N 1 2 233.315 0.985 20 30 BCEDLO N#C[C@H]1CC[C@@H]([N@H+]2CCN(C3CC3)C(=O)C2)C1 ZINC000335978863 134032598 /nfs/dbraw/zinc/03/25/98/134032598.db2.gz FICJYKNWGBKYPT-CMPLNLGQSA-N 1 2 233.315 0.985 20 30 BCEDLO N#C[C@H]1CC[C@@H]([N@@H+]2CCN(C3CC3)C(=O)C2)C1 ZINC000335978863 134032599 /nfs/dbraw/zinc/03/25/99/134032599.db2.gz FICJYKNWGBKYPT-CMPLNLGQSA-N 1 2 233.315 0.985 20 30 BCEDLO CC#CCN(C)C(=O)[C@H]1CCn2cc[nH+]c2C1 ZINC000335988540 134039591 /nfs/dbraw/zinc/03/95/91/134039591.db2.gz DSSQLTZHFXSMJI-NSHDSACASA-N 1 2 231.299 0.927 20 30 BCEDLO CC#CC[N@@H+]1CCC[C@]2(CCS(=O)(=O)C2)C1 ZINC000336307254 134142799 /nfs/dbraw/zinc/14/27/99/134142799.db2.gz DPNVMCNIHJAUSK-LBPRGKRZSA-N 1 2 241.356 0.910 20 30 BCEDLO CC#CC[N@H+]1CCC[C@]2(CCS(=O)(=O)C2)C1 ZINC000336307254 134142800 /nfs/dbraw/zinc/14/28/00/134142800.db2.gz DPNVMCNIHJAUSK-LBPRGKRZSA-N 1 2 241.356 0.910 20 30 BCEDLO C[C@H]1C[N@H+](CC(=O)NCC#N)CCC1(F)F ZINC000336394711 134146023 /nfs/dbraw/zinc/14/60/23/134146023.db2.gz BICYRZQCPJUJTM-QMMMGPOBSA-N 1 2 231.246 0.603 20 30 BCEDLO C[C@H]1C[N@@H+](CC(=O)NCC#N)CCC1(F)F ZINC000336394711 134146024 /nfs/dbraw/zinc/14/60/24/134146024.db2.gz BICYRZQCPJUJTM-QMMMGPOBSA-N 1 2 231.246 0.603 20 30 BCEDLO N#CCN1CC[NH+](Cc2cncnc2)CC1 ZINC000353140959 134161876 /nfs/dbraw/zinc/16/18/76/134161876.db2.gz BRKYPBJFDXZKLE-UHFFFAOYSA-N 1 2 217.276 0.118 20 30 BCEDLO C=C[C@](C)(O)CC(=O)NCc1[nH+]ccn1C ZINC000354300347 134167889 /nfs/dbraw/zinc/16/78/89/134167889.db2.gz CJCIWUAIVZBUPG-NSHDSACASA-N 1 2 223.276 0.363 20 30 BCEDLO C=CCN(C)C(=O)C[N@@H+](C)CC(=O)NC(C)C ZINC000356487140 134178362 /nfs/dbraw/zinc/17/83/62/134178362.db2.gz PNMLTVVBTQDHHD-UHFFFAOYSA-N 1 2 241.335 0.087 20 30 BCEDLO C=CCN(C)C(=O)C[N@H+](C)CC(=O)NC(C)C ZINC000356487140 134178363 /nfs/dbraw/zinc/17/83/63/134178363.db2.gz PNMLTVVBTQDHHD-UHFFFAOYSA-N 1 2 241.335 0.087 20 30 BCEDLO C=CCN1CC[NH+](Cc2cnn(C)c2)CC1 ZINC000357767845 134185104 /nfs/dbraw/zinc/18/51/04/134185104.db2.gz NIXARWVDLXBHAY-UHFFFAOYSA-N 1 2 220.320 0.724 20 30 BCEDLO C[C@H]1CC(NC(=O)[C@H]2CCn3c[nH+]cc3C2)=NO1 ZINC000361205652 134203812 /nfs/dbraw/zinc/20/38/12/134203812.db2.gz SFPZUOMNRYYGFG-IUCAKERBSA-N 1 2 248.286 0.684 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H](OC)C[C@@H]1C(=O)OC ZINC000370232963 134224866 /nfs/dbraw/zinc/22/48/66/134224866.db2.gz ZTAOTWPEVZSMOA-GHMZBOCLSA-N 1 2 225.288 0.662 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H](OC)C[C@@H]1C(=O)OC ZINC000370232963 134224867 /nfs/dbraw/zinc/22/48/67/134224867.db2.gz ZTAOTWPEVZSMOA-GHMZBOCLSA-N 1 2 225.288 0.662 20 30 BCEDLO CC#CC[N@H+](C)CCCS(C)(=O)=O ZINC000120530898 134229826 /nfs/dbraw/zinc/22/98/26/134229826.db2.gz RJVXEQKWONTLJD-UHFFFAOYSA-N 1 2 203.307 0.376 20 30 BCEDLO CC#CC[N@@H+](C)CCCS(C)(=O)=O ZINC000120530898 134229827 /nfs/dbraw/zinc/22/98/27/134229827.db2.gz RJVXEQKWONTLJD-UHFFFAOYSA-N 1 2 203.307 0.376 20 30 BCEDLO CC#CC[N@@H+]1C[C@@H](OC)C[C@@H]1C(=O)OC ZINC000121077213 134231300 /nfs/dbraw/zinc/23/13/00/134231300.db2.gz QLNUORKPIFTMCI-VHSXEESVSA-N 1 2 211.261 0.272 20 30 BCEDLO CC#CC[N@H+]1C[C@@H](OC)C[C@@H]1C(=O)OC ZINC000121077213 134231301 /nfs/dbraw/zinc/23/13/01/134231301.db2.gz QLNUORKPIFTMCI-VHSXEESVSA-N 1 2 211.261 0.272 20 30 BCEDLO COC[C@@](C)([NH2+]CCCCC#N)C(=O)OC ZINC000121130133 134231867 /nfs/dbraw/zinc/23/18/67/134231867.db2.gz SUERSVTZHACCSG-LLVKDONJSA-N 1 2 228.292 0.848 20 30 BCEDLO C=CCNC(=O)C[N@H+](C)C[C@@H](O)C(F)(F)F ZINC000305774067 134242666 /nfs/dbraw/zinc/24/26/66/134242666.db2.gz MEHSWOBGEDMKDM-SSDOTTSWSA-N 1 2 240.225 0.144 20 30 BCEDLO C=CCNC(=O)C[N@@H+](C)C[C@@H](O)C(F)(F)F ZINC000305774067 134242667 /nfs/dbraw/zinc/24/26/67/134242667.db2.gz MEHSWOBGEDMKDM-SSDOTTSWSA-N 1 2 240.225 0.144 20 30 BCEDLO CO/N=C/C(=O)N1CCC[C@H](n2cc[nH+]c2)C1 ZINC000377692510 134244672 /nfs/dbraw/zinc/24/46/72/134244672.db2.gz IZYNIEMBHVOYMW-JLATVTFTSA-N 1 2 236.275 0.679 20 30 BCEDLO CO/N=C/C(=O)N1CCC[C@@H](n2cc[nH+]c2)C1 ZINC000377692511 134244870 /nfs/dbraw/zinc/24/48/70/134244870.db2.gz IZYNIEMBHVOYMW-SRMXYGTFSA-N 1 2 236.275 0.679 20 30 BCEDLO N#CCCN(CC#N)CC[NH+]1CCOCC1 ZINC000174829985 134284940 /nfs/dbraw/zinc/28/49/40/134284940.db2.gz CJMABHWZTFUCKJ-UHFFFAOYSA-N 1 2 222.292 0.058 20 30 BCEDLO CC[C@@H](C#N)NC(=O)[C@H](C)[NH+]1CCSCC1 ZINC000179164617 134318064 /nfs/dbraw/zinc/31/80/64/134318064.db2.gz ZXLSABFJJZSHMB-UWVGGRQHSA-N 1 2 241.360 0.842 20 30 BCEDLO Cn1nc2c(cc1=O)C[N@@H+](CC1(C#N)CC1)CC2 ZINC000408110486 134395260 /nfs/dbraw/zinc/39/52/60/134395260.db2.gz QSUKELIMYRWOGG-UHFFFAOYSA-N 1 2 244.298 0.442 20 30 BCEDLO Cn1nc2c(cc1=O)C[N@H+](CC1(C#N)CC1)CC2 ZINC000408110486 134395261 /nfs/dbraw/zinc/39/52/61/134395261.db2.gz QSUKELIMYRWOGG-UHFFFAOYSA-N 1 2 244.298 0.442 20 30 BCEDLO CCc1noc([C@@H](C)O[NH+]=C(N)CCO)n1 ZINC000121358329 134641523 /nfs/dbraw/zinc/64/15/23/134641523.db2.gz HCEQFBZAHRMTPT-ZCFIWIBFSA-N 1 2 228.252 0.364 20 30 BCEDLO N#Cc1ccc(CO[NH+]=C(N)CCO)c(F)c1 ZINC000121371419 134643368 /nfs/dbraw/zinc/64/33/68/134643368.db2.gz IYLMQVSDOKMCBA-UHFFFAOYSA-N 1 2 237.234 0.869 20 30 BCEDLO CC(C)c1nc(CO[NH+]=C(N)CCO)no1 ZINC000136064744 134784539 /nfs/dbraw/zinc/78/45/39/134784539.db2.gz YJIZHYMZUQEWFQ-UHFFFAOYSA-N 1 2 228.252 0.364 20 30 BCEDLO CNC(=O)C1C[NH+](C[C@H](C#N)CCC#N)C1 ZINC000184784938 134927909 /nfs/dbraw/zinc/92/79/09/134927909.db2.gz WFTONWMASVJNAJ-VIFPVBQESA-N 1 2 220.276 0.108 20 30 BCEDLO C=CCN1CC[C@@H]([N@H+]2CCO[C@H](CC)C2)C1=O ZINC000337123387 135000753 /nfs/dbraw/zinc/00/07/53/135000753.db2.gz BYFGYJYJGKKDDU-VXGBXAGGSA-N 1 2 238.331 0.884 20 30 BCEDLO C=CCN1CC[C@@H]([N@@H+]2CCO[C@H](CC)C2)C1=O ZINC000337123387 135000754 /nfs/dbraw/zinc/00/07/54/135000754.db2.gz BYFGYJYJGKKDDU-VXGBXAGGSA-N 1 2 238.331 0.884 20 30 BCEDLO CC[C@H]([NH2+]CC(=O)NCC#N)c1nccs1 ZINC000070732928 135010322 /nfs/dbraw/zinc/01/03/22/135010322.db2.gz DHECWFNEGWTOCC-QMMMGPOBSA-N 1 2 238.316 0.824 20 30 BCEDLO C[C@@H](C#N)NC(=O)C(C)(C)[NH+]1CCOCC1 ZINC000338179663 135029282 /nfs/dbraw/zinc/02/92/82/135029282.db2.gz CSTLNZFLDZCZBJ-VIFPVBQESA-N 1 2 225.292 0.125 20 30 BCEDLO C=CCOCC[N@H+]1CCN(CC(C)C)C(=O)C1 ZINC000339099061 135059933 /nfs/dbraw/zinc/05/99/33/135059933.db2.gz JPKIWAQDJJDJKJ-UHFFFAOYSA-N 1 2 240.347 0.989 20 30 BCEDLO C=CCOCC[N@@H+]1CCN(CC(C)C)C(=O)C1 ZINC000339099061 135059934 /nfs/dbraw/zinc/05/99/34/135059934.db2.gz JPKIWAQDJJDJKJ-UHFFFAOYSA-N 1 2 240.347 0.989 20 30 BCEDLO C[C@H]1CC[N@H+](CCOCCC#N)CC[S@@]1=O ZINC000339125757 135060307 /nfs/dbraw/zinc/06/03/07/135060307.db2.gz RTBDPAFFEWAMSC-ZBEGNZNMSA-N 1 2 244.360 0.760 20 30 BCEDLO C[C@H]1CC[N@@H+](CCOCCC#N)CC[S@@]1=O ZINC000339125757 135060308 /nfs/dbraw/zinc/06/03/08/135060308.db2.gz RTBDPAFFEWAMSC-ZBEGNZNMSA-N 1 2 244.360 0.760 20 30 BCEDLO N#CCCOCC[N@@H+]1CCOC[C@]12CCOC2 ZINC000339161847 135062212 /nfs/dbraw/zinc/06/22/12/135062212.db2.gz WYJHLZWMSQWYEQ-GFCCVEGCSA-N 1 2 240.303 0.408 20 30 BCEDLO N#CCCOCC[N@H+]1CCOC[C@]12CCOC2 ZINC000339161847 135062214 /nfs/dbraw/zinc/06/22/14/135062214.db2.gz WYJHLZWMSQWYEQ-GFCCVEGCSA-N 1 2 240.303 0.408 20 30 BCEDLO C[C@H](C#N)C[N@H+](C)[C@H]1CCCCNC1=O ZINC000252432372 135089064 /nfs/dbraw/zinc/08/90/64/135089064.db2.gz FUERPWRCFKAKKI-ZJUUUORDSA-N 1 2 209.293 0.747 20 30 BCEDLO C[C@H](C#N)C[N@@H+](C)[C@H]1CCCCNC1=O ZINC000252432372 135089066 /nfs/dbraw/zinc/08/90/66/135089066.db2.gz FUERPWRCFKAKKI-ZJUUUORDSA-N 1 2 209.293 0.747 20 30 BCEDLO COc1cc[nH+]c(CN2CCOC[C@H]2C#N)c1 ZINC000269633704 135166201 /nfs/dbraw/zinc/16/62/01/135166201.db2.gz MFBMPFVPSTYCOF-LLVKDONJSA-N 1 2 233.271 0.815 20 30 BCEDLO CC#CC[N@@H+](C)CC(=O)N(CC)CCC#N ZINC000293199071 135179440 /nfs/dbraw/zinc/17/94/40/135179440.db2.gz QSBJDSXEPQFQTC-UHFFFAOYSA-N 1 2 221.304 0.704 20 30 BCEDLO CC#CC[N@H+](C)CC(=O)N(CC)CCC#N ZINC000293199071 135179443 /nfs/dbraw/zinc/17/94/43/135179443.db2.gz QSBJDSXEPQFQTC-UHFFFAOYSA-N 1 2 221.304 0.704 20 30 BCEDLO CC#CCN(C)C(=O)NCCCn1cc[nH+]c1 ZINC000297473009 135195716 /nfs/dbraw/zinc/19/57/16/135195716.db2.gz YVBMHVSMFYWBRR-UHFFFAOYSA-N 1 2 234.303 0.938 20 30 BCEDLO C[C@H](C(=O)N(C)CCC#N)[N@@H+](C)C[C@H](C)C#N ZINC000299171519 135202168 /nfs/dbraw/zinc/20/21/68/135202168.db2.gz SDIBFAKVAKTNJG-GHMZBOCLSA-N 1 2 236.319 0.838 20 30 BCEDLO C[C@H](C(=O)N(C)CCC#N)[N@H+](C)C[C@H](C)C#N ZINC000299171519 135202169 /nfs/dbraw/zinc/20/21/69/135202169.db2.gz SDIBFAKVAKTNJG-GHMZBOCLSA-N 1 2 236.319 0.838 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[NH+]1CC(O)(C2CC2)C1 ZINC000084377190 135215527 /nfs/dbraw/zinc/21/55/27/135215527.db2.gz TVYXSMWPWGENPL-SECBINFHSA-N 1 2 224.304 0.134 20 30 BCEDLO C[C@H](C#N)CN(C)[C@@H](C)C[NH+]1CCOCC1 ZINC000340947069 135231315 /nfs/dbraw/zinc/23/13/15/135231315.db2.gz IEEMQCZGGXPZNZ-NEPJUHHUSA-N 1 2 225.336 0.799 20 30 BCEDLO CC#CCN(C)C(=O)[C@@H]1COCC[N@H+]1CC ZINC000341003651 135232459 /nfs/dbraw/zinc/23/24/59/135232459.db2.gz JQPCJBBDQYTOMM-NSHDSACASA-N 1 2 224.304 0.189 20 30 BCEDLO CC#CCN(C)C(=O)[C@@H]1COCC[N@@H+]1CC ZINC000341003651 135232462 /nfs/dbraw/zinc/23/24/62/135232462.db2.gz JQPCJBBDQYTOMM-NSHDSACASA-N 1 2 224.304 0.189 20 30 BCEDLO C=CC[C@@H](C)NC(=O)[C@@H](C)[NH+]1CCN(C)CC1 ZINC000342359577 135262098 /nfs/dbraw/zinc/26/20/98/135262098.db2.gz MMGVOOLLILVXHD-VXGBXAGGSA-N 1 2 239.363 0.703 20 30 BCEDLO C[C@@H](C[S@](C)=O)[N@H+](C)CC1(C#N)CC1 ZINC000342629014 135297606 /nfs/dbraw/zinc/29/76/06/135297606.db2.gz DBHUSTHSLDQVMG-XPTSAGLGSA-N 1 2 214.334 0.989 20 30 BCEDLO C[C@@H](C[S@](C)=O)[N@@H+](C)CC1(C#N)CC1 ZINC000342629014 135297607 /nfs/dbraw/zinc/29/76/07/135297607.db2.gz DBHUSTHSLDQVMG-XPTSAGLGSA-N 1 2 214.334 0.989 20 30 BCEDLO CC#CCNC(=O)[C@@H]1CCCc2[nH+]c[nH]c21 ZINC000334329667 135354766 /nfs/dbraw/zinc/35/47/66/135354766.db2.gz NYLNLIJGBKMCNH-SECBINFHSA-N 1 2 217.272 0.969 20 30 BCEDLO CC#CCNC(=O)[C@@H]1CCCc2[nH]c[nH+]c21 ZINC000334329667 135354767 /nfs/dbraw/zinc/35/47/67/135354767.db2.gz NYLNLIJGBKMCNH-SECBINFHSA-N 1 2 217.272 0.969 20 30 BCEDLO CCCC[N@H+](CC(N)=O)CC1(C#N)CC1 ZINC000343139324 135360536 /nfs/dbraw/zinc/36/05/36/135360536.db2.gz GCPGCZJGOSPCEX-UHFFFAOYSA-N 1 2 209.293 0.878 20 30 BCEDLO CCCC[N@@H+](CC(N)=O)CC1(C#N)CC1 ZINC000343139324 135360538 /nfs/dbraw/zinc/36/05/38/135360538.db2.gz GCPGCZJGOSPCEX-UHFFFAOYSA-N 1 2 209.293 0.878 20 30 BCEDLO CC[C@H](C#N)NC(=O)CCn1cc[nH+]c1 ZINC000263862151 135361790 /nfs/dbraw/zinc/36/17/90/135361790.db2.gz XVWIOCHDZSVPDE-SECBINFHSA-N 1 2 206.249 0.692 20 30 BCEDLO C=CCN1CC[C@H]([N@H+]2CCC[C@@H](O)CC2)C1=O ZINC000334358031 135370446 /nfs/dbraw/zinc/37/04/46/135370446.db2.gz ROZNFWNVWXIYLR-NEPJUHHUSA-N 1 2 238.331 0.620 20 30 BCEDLO N#Cc1cc(C(=O)N2CCn3c[nH+]cc3C2)c[nH]1 ZINC000335322586 136050644 /nfs/dbraw/zinc/05/06/44/136050644.db2.gz XZCBJZULNPRCKB-UHFFFAOYSA-N 1 2 241.254 0.739 20 30 BCEDLO COc1cc[nH+]cc1CNC(=O)CC#N ZINC000348299101 136063512 /nfs/dbraw/zinc/06/35/12/136063512.db2.gz DNMGJCHDBXMKMH-UHFFFAOYSA-N 1 2 205.217 0.620 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@H+](C)Cc1ccnn1C ZINC000348415891 136077542 /nfs/dbraw/zinc/07/75/42/136077542.db2.gz ZVMNKOZECCNLRK-JTQLQIEISA-N 1 2 236.319 0.543 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@@H+](C)Cc1ccnn1C ZINC000348415891 136077543 /nfs/dbraw/zinc/07/75/43/136077543.db2.gz ZVMNKOZECCNLRK-JTQLQIEISA-N 1 2 236.319 0.543 20 30 BCEDLO CC1(C#N)CN(C(=O)[C@H]2CCc3c[nH+]cn3C2)C1 ZINC000335564980 136107383 /nfs/dbraw/zinc/10/73/83/136107383.db2.gz LOBYVRQLGJIAGG-JTQLQIEISA-N 1 2 244.298 0.818 20 30 BCEDLO C#C[C@H](CC)NC(=O)CCc1[nH]cc[nH+]1 ZINC000491749066 397867629 /nfs/dbraw/zinc/86/76/29/397867629.db2.gz SFDILERZKODABG-SECBINFHSA-N 1 2 205.261 0.870 20 30 BCEDLO C=CCCC(=O)N[C@H](C)C[NH+]1CCOCC1 ZINC000170667796 398035133 /nfs/dbraw/zinc/03/51/33/398035133.db2.gz RRKQUUQOFKBWTG-LLVKDONJSA-N 1 2 226.320 0.790 20 30 BCEDLO C#C[C@@H](CC)NC(=O)NCCn1cc[nH+]c1 ZINC000491276038 398036436 /nfs/dbraw/zinc/03/64/36/398036436.db2.gz HPAAFAPVLNIELS-JTQLQIEISA-N 1 2 220.276 0.594 20 30 BCEDLO Cn1c[nH+]c(CN2CCOC[C@@H]2C#N)c1 ZINC000595386780 397988887 /nfs/dbraw/zinc/98/88/87/397988887.db2.gz SHGNIDYJHBVZIX-JTQLQIEISA-N 1 2 206.249 0.144 20 30 BCEDLO C=CCOCC[N@@H+]1CCO[C@@H](CNC(C)=O)C1 ZINC000293146429 398113515 /nfs/dbraw/zinc/11/35/15/398113515.db2.gz QQSIANUWBHVCSD-LBPRGKRZSA-N 1 2 242.319 0.026 20 30 BCEDLO C=CCOCC[N@H+]1CCO[C@@H](CNC(C)=O)C1 ZINC000293146429 398113519 /nfs/dbraw/zinc/11/35/19/398113519.db2.gz QQSIANUWBHVCSD-LBPRGKRZSA-N 1 2 242.319 0.026 20 30 BCEDLO C=CCOCC[N@@H+](C)Cc1n[nH]c(=O)o1 ZINC000660841232 409832451 /nfs/dbraw/zinc/83/24/51/409832451.db2.gz CEBSIWJPEQYCJA-UHFFFAOYSA-N 1 2 213.237 0.410 20 30 BCEDLO C=CCOCC[N@H+](C)Cc1n[nH]c(=O)o1 ZINC000660841232 409832460 /nfs/dbraw/zinc/83/24/60/409832460.db2.gz CEBSIWJPEQYCJA-UHFFFAOYSA-N 1 2 213.237 0.410 20 30 BCEDLO C#CCCNC(=O)NCCNc1cccc[nH+]1 ZINC000265077165 166142346 /nfs/dbraw/zinc/14/23/46/166142346.db2.gz ZSGUOAVMTAJONV-UHFFFAOYSA-N 1 2 232.287 0.816 20 30 BCEDLO C#CCNC(=O)N(C)CCCn1cc[nH+]c1 ZINC000134742678 166173266 /nfs/dbraw/zinc/17/32/66/166173266.db2.gz NOGWRQNQVRMDMK-UHFFFAOYSA-N 1 2 220.276 0.548 20 30 BCEDLO C#CCn1ccc(C[N@@H+](CC)[C@H](C)C(N)=O)n1 ZINC000279663867 166207616 /nfs/dbraw/zinc/20/76/16/166207616.db2.gz DEVAUWHTBJDRGD-SNVBAGLBSA-N 1 2 234.303 0.212 20 30 BCEDLO C#CCn1ccc(C[N@H+](CC)[C@H](C)C(N)=O)n1 ZINC000279663867 166207620 /nfs/dbraw/zinc/20/76/20/166207620.db2.gz DEVAUWHTBJDRGD-SNVBAGLBSA-N 1 2 234.303 0.212 20 30 BCEDLO C#CCn1ccc(C[N@@H+](CC)[C@@H](CC)C(N)=O)n1 ZINC000279684298 166207644 /nfs/dbraw/zinc/20/76/44/166207644.db2.gz GWBWMSGAYCVNOM-LBPRGKRZSA-N 1 2 248.330 0.602 20 30 BCEDLO C#CCn1ccc(C[N@H+](CC)[C@@H](CC)C(N)=O)n1 ZINC000279684298 166207645 /nfs/dbraw/zinc/20/76/45/166207645.db2.gz GWBWMSGAYCVNOM-LBPRGKRZSA-N 1 2 248.330 0.602 20 30 BCEDLO C=CC[N@@H+](Cc1nc(N)nc(N(C)C)n1)C1CC1 ZINC000271452691 166349235 /nfs/dbraw/zinc/34/92/35/166349235.db2.gz OONHAWSJYFCRBD-UHFFFAOYSA-N 1 2 248.334 0.670 20 30 BCEDLO C=CC[N@H+](Cc1nc(N)nc(N(C)C)n1)C1CC1 ZINC000271452691 166349237 /nfs/dbraw/zinc/34/92/37/166349237.db2.gz OONHAWSJYFCRBD-UHFFFAOYSA-N 1 2 248.334 0.670 20 30 BCEDLO C=CC[N@H+]1CCC[C@@H](S(C)(=O)=O)C1 ZINC000307755106 166354968 /nfs/dbraw/zinc/35/49/68/166354968.db2.gz CLFVXAVNFZVUEE-SECBINFHSA-N 1 2 203.307 0.681 20 30 BCEDLO C=CC[N@@H+]1CCC[C@@H](S(C)(=O)=O)C1 ZINC000307755106 166354970 /nfs/dbraw/zinc/35/49/70/166354970.db2.gz CLFVXAVNFZVUEE-SECBINFHSA-N 1 2 203.307 0.681 20 30 BCEDLO C=CCNC(=O)[C@@H](C)N(C)Cc1[nH+]ccn1C ZINC000272594019 166382865 /nfs/dbraw/zinc/38/28/65/166382865.db2.gz PXWWBFPNGOFCRD-SNVBAGLBSA-N 1 2 236.319 0.543 20 30 BCEDLO C#CC[N@@H+](C)[C@H]1CCCN(c2ccn(C)n2)C1=O ZINC000192238567 411061839 /nfs/dbraw/zinc/06/18/39/411061839.db2.gz ZSAWRBXMRZEDTM-NSHDSACASA-N 1 2 246.314 0.481 20 30 BCEDLO C#CC[N@H+](C)[C@H]1CCCN(c2ccn(C)n2)C1=O ZINC000192238567 411061846 /nfs/dbraw/zinc/06/18/46/411061846.db2.gz ZSAWRBXMRZEDTM-NSHDSACASA-N 1 2 246.314 0.481 20 30 BCEDLO Cn1ccc(C[N@@H+]2CC[C@](O)(CC#N)C2)n1 ZINC000592152489 411132396 /nfs/dbraw/zinc/13/23/96/411132396.db2.gz YDAHGHAPFPKFLB-LLVKDONJSA-N 1 2 220.276 0.271 20 30 BCEDLO Cn1ccc(C[N@H+]2CC[C@](O)(CC#N)C2)n1 ZINC000592152489 411132398 /nfs/dbraw/zinc/13/23/98/411132398.db2.gz YDAHGHAPFPKFLB-LLVKDONJSA-N 1 2 220.276 0.271 20 30 BCEDLO CCOC(=O)[C@@H](C)[N@@H+]1CC[C@@](O)(CC#N)C1 ZINC000592152431 411132460 /nfs/dbraw/zinc/13/24/60/411132460.db2.gz XOPMMYNEXXDFRM-KOLCDFICSA-N 1 2 226.276 0.288 20 30 BCEDLO CCOC(=O)[C@@H](C)[N@H+]1CC[C@@](O)(CC#N)C1 ZINC000592152431 411132461 /nfs/dbraw/zinc/13/24/61/411132461.db2.gz XOPMMYNEXXDFRM-KOLCDFICSA-N 1 2 226.276 0.288 20 30 BCEDLO C=CCn1cc(CNc2cc[nH+]c(C)n2)nn1 ZINC000425261882 411190884 /nfs/dbraw/zinc/19/08/84/411190884.db2.gz FNJYNINPRHJZKF-UHFFFAOYSA-N 1 2 230.275 1.175 20 30 BCEDLO CC#CC[NH2+]Cc1cn([C@@H]2CCC[C@@H]2O)nn1 ZINC000656433782 411246082 /nfs/dbraw/zinc/24/60/82/411246082.db2.gz BABKHQJEPXFWGR-NEPJUHHUSA-N 1 2 234.303 0.477 20 30 BCEDLO C=CCCNC(=O)NCC[NH+]1CCOCC1 ZINC000656543151 411299097 /nfs/dbraw/zinc/29/90/97/411299097.db2.gz XVZJAJCFFKPHIY-UHFFFAOYSA-N 1 2 227.308 0.194 20 30 BCEDLO CC#CC[C@@H](CO)NC(=O)C[C@@H](C)n1cc[nH+]c1 ZINC000652494531 411256601 /nfs/dbraw/zinc/25/66/01/411256601.db2.gz ONXJPPFDQLYTII-NEPJUHHUSA-N 1 2 249.314 0.725 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1nn(C)cc1Cl ZINC000662168437 411372142 /nfs/dbraw/zinc/37/21/42/411372142.db2.gz GLWQJHWTKPIGLY-SSDOTTSWSA-N 1 2 215.684 0.710 20 30 BCEDLO C=C1CC[NH+]([C@@H]2CON(CC)C2=O)CC1 ZINC000659908025 411494400 /nfs/dbraw/zinc/49/44/00/411494400.db2.gz FCPFIXLMJVNETM-SNVBAGLBSA-N 1 2 210.277 0.801 20 30 BCEDLO C=C1CC[NH+]([C@H]2CON(CC)C2=O)CC1 ZINC000659908024 411494552 /nfs/dbraw/zinc/49/45/52/411494552.db2.gz FCPFIXLMJVNETM-JTQLQIEISA-N 1 2 210.277 0.801 20 30 BCEDLO C=CCNC(=O)C[NH2+]Cc1cc2n(n1)CCC2 ZINC000657428653 411506686 /nfs/dbraw/zinc/50/66/86/411506686.db2.gz MJOHAKYRAPYIFW-UHFFFAOYSA-N 1 2 234.303 0.221 20 30 BCEDLO C=CCN1CC[C@H]([N@H+](C)CCc2c[nH]nn2)C1=O ZINC000660465010 411589716 /nfs/dbraw/zinc/58/97/16/411589716.db2.gz VBLLVVNLEDHRAC-NSHDSACASA-N 1 2 249.318 0.066 20 30 BCEDLO C=CCN1CC[C@H]([N@@H+](C)CCc2c[nH]nn2)C1=O ZINC000660465010 411589717 /nfs/dbraw/zinc/58/97/17/411589717.db2.gz VBLLVVNLEDHRAC-NSHDSACASA-N 1 2 249.318 0.066 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1nccnc1OC ZINC000657791340 411597188 /nfs/dbraw/zinc/59/71/88/411597188.db2.gz LHUMWSWCGLPDON-MRVPVSSYSA-N 1 2 209.249 0.122 20 30 BCEDLO C=CCCNC(=O)NCC[N@H+]1CCOC[C@@H]1C ZINC000660856628 411659050 /nfs/dbraw/zinc/65/90/50/411659050.db2.gz RJPJVQUIVDLMDO-NSHDSACASA-N 1 2 241.335 0.582 20 30 BCEDLO C=CCCNC(=O)NCC[N@@H+]1CCOC[C@@H]1C ZINC000660856628 411659056 /nfs/dbraw/zinc/65/90/56/411659056.db2.gz RJPJVQUIVDLMDO-NSHDSACASA-N 1 2 241.335 0.582 20 30 BCEDLO Cc1nc(NCC#CCO)c(C)c(C)[nH+]1 ZINC000336738876 411756077 /nfs/dbraw/zinc/75/60/77/411756077.db2.gz RRZQEPPTRWMWIY-UHFFFAOYSA-N 1 2 205.261 0.809 20 30 BCEDLO C=C(C)[C@@H](CO)[N@H+](C)Cc1nnc(C)o1 ZINC000661529587 411796885 /nfs/dbraw/zinc/79/68/85/411796885.db2.gz KFHOUBLHUKPKEG-SECBINFHSA-N 1 2 211.265 0.747 20 30 BCEDLO C=C(C)[C@@H](CO)[N@@H+](C)Cc1nnc(C)o1 ZINC000661529587 411796888 /nfs/dbraw/zinc/79/68/88/411796888.db2.gz KFHOUBLHUKPKEG-SECBINFHSA-N 1 2 211.265 0.747 20 30 BCEDLO CCn1cc[nH+]c1CNc1ccc(C#N)c(N)n1 ZINC000575881295 411812685 /nfs/dbraw/zinc/81/26/85/411812685.db2.gz MJJAFKFPXYHJQP-UHFFFAOYSA-N 1 2 242.286 1.364 20 30 BCEDLO C=CCCNc1nc2c(cnn2C)c(N)[nH+]1 ZINC000664226791 411889089 /nfs/dbraw/zinc/88/90/89/411889089.db2.gz RKUNCVIRFSGIDO-UHFFFAOYSA-N 1 2 218.264 0.934 20 30 BCEDLO C=C[C@H](CO)[NH2+][C@H](C)c1nnc(CC)o1 ZINC000662165850 411997569 /nfs/dbraw/zinc/99/75/69/411997569.db2.gz RUFFSXBTXOYMJH-HTQZYQBOSA-N 1 2 211.265 0.830 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1nnc2n1CCCC2 ZINC000662168551 412016298 /nfs/dbraw/zinc/01/62/98/412016298.db2.gz KPMSIOFYMCHUJX-SECBINFHSA-N 1 2 222.292 0.251 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1ncnn1C(C)C ZINC000662168624 412017363 /nfs/dbraw/zinc/01/73/63/412017363.db2.gz NRFZODUKODUQGY-SECBINFHSA-N 1 2 210.281 0.496 20 30 BCEDLO C#C[C@@H](CC)Nc1nc(N(C)C)nc(C)[nH+]1 ZINC000381601142 412052620 /nfs/dbraw/zinc/05/26/20/412052620.db2.gz NRZDPBKGDYYZLF-VIFPVBQESA-N 1 2 219.292 1.070 20 30 BCEDLO C#C[C@@H](CC)Nc1nc(C)[nH+]c(N(C)C)n1 ZINC000381601142 412052623 /nfs/dbraw/zinc/05/26/23/412052623.db2.gz NRZDPBKGDYYZLF-VIFPVBQESA-N 1 2 219.292 1.070 20 30 BCEDLO C=C(C)COCCNc1nc[nH+]c(N)c1OC ZINC000573815370 412080943 /nfs/dbraw/zinc/08/09/43/412080943.db2.gz POUNQUDIWMSAEZ-UHFFFAOYSA-N 1 2 238.291 1.072 20 30 BCEDLO C=C(C)COCCNc1[nH+]cnc(N)c1OC ZINC000573815370 412080948 /nfs/dbraw/zinc/08/09/48/412080948.db2.gz POUNQUDIWMSAEZ-UHFFFAOYSA-N 1 2 238.291 1.072 20 30 BCEDLO C=CC[C@@H](CO)CNc1nc[nH+]c(N)c1OC ZINC000583451282 412138774 /nfs/dbraw/zinc/13/87/74/412138774.db2.gz PYYMXFINNZBYQC-MRVPVSSYSA-N 1 2 238.291 0.664 20 30 BCEDLO C=CC[C@@H](CO)CNc1[nH+]cnc(N)c1OC ZINC000583451282 412138779 /nfs/dbraw/zinc/13/87/79/412138779.db2.gz PYYMXFINNZBYQC-MRVPVSSYSA-N 1 2 238.291 0.664 20 30 BCEDLO C=C(C)[C@H]1OCC[C@@H]1CNc1nc(C)[nH+]c(N)n1 ZINC000631263143 412090114 /nfs/dbraw/zinc/09/01/14/412090114.db2.gz XSFVEVQKINAJJO-NXEZZACHSA-N 1 2 249.318 0.577 20 30 BCEDLO C=C(C)[C@H]1OCC[C@@H]1CNc1nc(N)nc(C)[nH+]1 ZINC000631263143 412090118 /nfs/dbraw/zinc/09/01/18/412090118.db2.gz XSFVEVQKINAJJO-NXEZZACHSA-N 1 2 249.318 0.577 20 30 BCEDLO C=CCCCNc1nc[nH+]c(N)c1OC ZINC000571700857 412109661 /nfs/dbraw/zinc/10/96/61/412109661.db2.gz ALKGZQZSTKDPOV-UHFFFAOYSA-N 1 2 208.265 1.446 20 30 BCEDLO C=CCCCNc1[nH+]cnc(N)c1OC ZINC000571700857 412109663 /nfs/dbraw/zinc/10/96/63/412109663.db2.gz ALKGZQZSTKDPOV-UHFFFAOYSA-N 1 2 208.265 1.446 20 30 BCEDLO C[C@H](Nc1ccc(C#N)nn1)c1[nH+]ccn1C ZINC000596542687 412237742 /nfs/dbraw/zinc/23/77/42/412237742.db2.gz OHLSGGKGLHMJHZ-QMMMGPOBSA-N 1 2 228.259 1.255 20 30 BCEDLO CN1CC[NH+](CCNc2cccc(C#N)n2)CC1 ZINC000080117345 173081390 /nfs/dbraw/zinc/08/13/90/173081390.db2.gz CKFPORHYNBUDFJ-UHFFFAOYSA-N 1 2 245.330 0.613 20 30 BCEDLO CN1CC[C@@H]([N@H+](C)C[C@@H](C#N)CCC#N)C1=O ZINC000352668728 173120754 /nfs/dbraw/zinc/12/07/54/173120754.db2.gz UPUGXFDOZNOJIF-GHMZBOCLSA-N 1 2 234.303 0.592 20 30 BCEDLO CN1CC[C@@H]([N@@H+](C)C[C@@H](C#N)CCC#N)C1=O ZINC000352668728 173120756 /nfs/dbraw/zinc/12/07/56/173120756.db2.gz UPUGXFDOZNOJIF-GHMZBOCLSA-N 1 2 234.303 0.592 20 30 BCEDLO CNC(=O)C[N@H+](C)Cc1cc(C#N)ccc1F ZINC000037253066 173270843 /nfs/dbraw/zinc/27/08/43/173270843.db2.gz BMPKKQLCIYXQAQ-UHFFFAOYSA-N 1 2 235.262 0.875 20 30 BCEDLO CNC(=O)C[N@@H+](C)Cc1cc(C#N)ccc1F ZINC000037253066 173270845 /nfs/dbraw/zinc/27/08/45/173270845.db2.gz BMPKKQLCIYXQAQ-UHFFFAOYSA-N 1 2 235.262 0.875 20 30 BCEDLO CNC(=O)C[N@H+](C)Cc1ccc(C#N)c(F)c1 ZINC000361703627 173271047 /nfs/dbraw/zinc/27/10/47/173271047.db2.gz WBVZRBOABKEMLO-UHFFFAOYSA-N 1 2 235.262 0.875 20 30 BCEDLO CNC(=O)C[N@@H+](C)Cc1ccc(C#N)c(F)c1 ZINC000361703627 173271049 /nfs/dbraw/zinc/27/10/49/173271049.db2.gz WBVZRBOABKEMLO-UHFFFAOYSA-N 1 2 235.262 0.875 20 30 BCEDLO COCC[N@H+](C)[C@@H](C(N)=O)c1ccc(C#N)cc1 ZINC000360293704 174282500 /nfs/dbraw/zinc/28/25/00/174282500.db2.gz UKGBCZUUHQYJEM-GFCCVEGCSA-N 1 2 247.298 0.663 20 30 BCEDLO COCC[N@@H+](C)[C@@H](C(N)=O)c1ccc(C#N)cc1 ZINC000360293704 174282501 /nfs/dbraw/zinc/28/25/01/174282501.db2.gz UKGBCZUUHQYJEM-GFCCVEGCSA-N 1 2 247.298 0.663 20 30 BCEDLO C[C@H]1CO[C@@H](CO)C[N@@H+]1Cc1cc(C#N)n(C)c1 ZINC000361556948 177300290 /nfs/dbraw/zinc/30/02/90/177300290.db2.gz MVVIUBGMBLMTSV-GXFFZTMASA-N 1 2 249.314 0.478 20 30 BCEDLO C[C@H]1CO[C@@H](CO)C[N@H+]1Cc1cc(C#N)n(C)c1 ZINC000361556948 177300292 /nfs/dbraw/zinc/30/02/92/177300292.db2.gz MVVIUBGMBLMTSV-GXFFZTMASA-N 1 2 249.314 0.478 20 30 BCEDLO C[C@H]1C[C@@H](O)C[N@@H+]1Cc1nc(C#N)cs1 ZINC000356407742 177337694 /nfs/dbraw/zinc/33/76/94/177337694.db2.gz PUHMKJKJAPQQDC-IONNQARKSA-N 1 2 223.301 0.970 20 30 BCEDLO C[C@H]1C[C@@H](O)C[N@H+]1Cc1nc(C#N)cs1 ZINC000356407742 177337696 /nfs/dbraw/zinc/33/76/96/177337696.db2.gz PUHMKJKJAPQQDC-IONNQARKSA-N 1 2 223.301 0.970 20 30 BCEDLO N#CCN(C(=O)C=Cc1c[nH]c[nH+]1)C1CC1 ZINC000492857340 226068052 /nfs/dbraw/zinc/06/80/52/226068052.db2.gz DKZZDPHYCRSZDU-RJRFIUFISA-N 1 2 216.244 0.937 20 30 BCEDLO N#C[C@H]1CSCCN1C(=O)C=Cc1c[nH]c[nH+]1 ZINC000492861409 226068694 /nfs/dbraw/zinc/06/86/94/226068694.db2.gz JJOMZSPJGARQSK-SYBPUXJVSA-N 1 2 248.311 0.890 20 30 BCEDLO COC[C@@](C)(C#N)NC(=O)C=Cc1c[nH]c[nH+]1 ZINC000492872698 226071729 /nfs/dbraw/zinc/07/17/29/226071729.db2.gz ZLVAMXVIIWGHAP-DLRQAJBASA-N 1 2 234.259 0.468 20 30 BCEDLO C[C@@H]1CC(NC(=O)C=Cc2[nH]cc[nH+]2)=NO1 ZINC000493226610 226160129 /nfs/dbraw/zinc/16/01/29/226160129.db2.gz GMABPRCSWBHRAP-TYWZFMJISA-N 1 2 220.232 0.661 20 30 BCEDLO C[C@H](C#N)C[N@H+](C)C[C@H]1CN(C)C(=O)O1 ZINC000496238977 226299989 /nfs/dbraw/zinc/29/99/89/226299989.db2.gz WASGUEBBUXTSKT-BDAKNGLRSA-N 1 2 211.265 0.528 20 30 BCEDLO C[C@H](C#N)C[N@@H+](C)C[C@H]1CN(C)C(=O)O1 ZINC000496238977 226299990 /nfs/dbraw/zinc/29/99/90/226299990.db2.gz WASGUEBBUXTSKT-BDAKNGLRSA-N 1 2 211.265 0.528 20 30 BCEDLO C=C(C)[C@@H](CO)[N@@H+]1CC[C@H](S(C)(=O)=O)C1 ZINC000669697843 487692501 /nfs/dbraw/zinc/69/25/01/487692501.db2.gz QOYXXRPVWKGVDM-VHSXEESVSA-N 1 2 233.333 0.042 20 30 BCEDLO C=C(C)[C@@H](CO)[N@H+]1CC[C@H](S(C)(=O)=O)C1 ZINC000669697843 487692505 /nfs/dbraw/zinc/69/25/05/487692505.db2.gz QOYXXRPVWKGVDM-VHSXEESVSA-N 1 2 233.333 0.042 20 30 BCEDLO CCC#C[C@H](C)[N@@H+]1CC[C@@H](S(C)(=O)=O)C1 ZINC000669697742 487692301 /nfs/dbraw/zinc/69/23/01/487692301.db2.gz QVXAJQLSMXSWSF-WDEREUQCSA-N 1 2 229.345 0.907 20 30 BCEDLO CCC#C[C@H](C)[N@H+]1CC[C@@H](S(C)(=O)=O)C1 ZINC000669697742 487692305 /nfs/dbraw/zinc/69/23/05/487692305.db2.gz QVXAJQLSMXSWSF-WDEREUQCSA-N 1 2 229.345 0.907 20 30 BCEDLO C=C(C)[C@H](CO)[N@H+]1CC(=O)N(C)[C@H](C)C1 ZINC000669700439 487696454 /nfs/dbraw/zinc/69/64/54/487696454.db2.gz HFWQWGVHWNUTBE-ZJUUUORDSA-N 1 2 212.293 0.086 20 30 BCEDLO C=C(C)[C@H](CO)[N@@H+]1CC(=O)N(C)[C@H](C)C1 ZINC000669700439 487696456 /nfs/dbraw/zinc/69/64/56/487696456.db2.gz HFWQWGVHWNUTBE-ZJUUUORDSA-N 1 2 212.293 0.086 20 30 BCEDLO COCC#CC[N@@H+]1CCOC[C@H]1[C@@H]1CCCO1 ZINC000671718088 487705199 /nfs/dbraw/zinc/70/51/99/487705199.db2.gz DNGRYMOJJBALMM-STQMWFEESA-N 1 2 239.315 0.516 20 30 BCEDLO COCC#CC[N@H+]1CCOC[C@H]1[C@@H]1CCCO1 ZINC000671718088 487705201 /nfs/dbraw/zinc/70/52/01/487705201.db2.gz DNGRYMOJJBALMM-STQMWFEESA-N 1 2 239.315 0.516 20 30 BCEDLO C=CC[C@H](CO)Nc1nc[nH+]c2c1OCCN2 ZINC000665711561 487737403 /nfs/dbraw/zinc/73/74/03/487737403.db2.gz UEBDCIFMTCTROI-MRVPVSSYSA-N 1 2 236.275 0.630 20 30 BCEDLO C=CC[C@H](CO)Nc1[nH+]cnc2c1OCCN2 ZINC000665711561 487737407 /nfs/dbraw/zinc/73/74/07/487737407.db2.gz UEBDCIFMTCTROI-MRVPVSSYSA-N 1 2 236.275 0.630 20 30 BCEDLO C=C[C@@](C)(O)C(=O)NCc1ccc(N(C)C)[nH+]c1 ZINC000666248677 487769644 /nfs/dbraw/zinc/76/96/44/487769644.db2.gz FHEROLPQAVFZGD-CYBMUJFWSA-N 1 2 249.314 0.701 20 30 BCEDLO C[C@@H](C(=O)OCC#N)[NH+]1CCSCC1 ZINC000759809325 585380698 /nfs/dbraw/zinc/38/06/98/585380698.db2.gz ILIRCAKNERBNMH-QMMMGPOBSA-N 1 2 214.290 0.490 20 30 BCEDLO C=C[C@H](CO)NC(=O)Nc1cc(C)[nH+]cc1C ZINC000666496521 487822289 /nfs/dbraw/zinc/82/22/89/487822289.db2.gz PABMHUHJANNFLX-SNVBAGLBSA-N 1 2 235.287 0.789 20 30 BCEDLO N#CCN(C(=O)Cn1cc[nH+]c1)C1CC1 ZINC000558059834 322945644 /nfs/dbraw/zinc/94/56/44/322945644.db2.gz HBAQRZIAEYBMKC-UHFFFAOYSA-N 1 2 204.233 0.398 20 30 BCEDLO COC(=O)NC1CC[NH+](CCC#N)CC1 ZINC000852770592 588701356 /nfs/dbraw/zinc/70/13/56/588701356.db2.gz ULQWYEGZROBMAT-UHFFFAOYSA-N 1 2 211.265 0.720 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)N(CC=C)CC=C ZINC000192232184 592708002 /nfs/dbraw/zinc/70/80/02/592708002.db2.gz DZPHVORNMGUYOL-UHFFFAOYSA-N 1 2 206.289 0.752 20 30 BCEDLO C#CC[N@H+](C)CC(=O)N(CC=C)CC=C ZINC000192232184 592708009 /nfs/dbraw/zinc/70/80/09/592708009.db2.gz DZPHVORNMGUYOL-UHFFFAOYSA-N 1 2 206.289 0.752 20 30 BCEDLO C=CC[NH2+][C@H](C(=O)OC)C1CCOCC1 ZINC000052179373 632094804 /nfs/dbraw/zinc/09/48/04/632094804.db2.gz HDQOWZGXLYLQJQ-JTQLQIEISA-N 1 2 213.277 0.730 20 30 BCEDLO C[C@@H](C#N)CNC(=O)N1CCn2c[nH+]cc2C1 ZINC000558632073 322952738 /nfs/dbraw/zinc/95/27/38/322952738.db2.gz IPZSMBQRHOUBMQ-VIFPVBQESA-N 1 2 233.275 0.568 20 30 BCEDLO C=C[C@](C)(O)C(=O)N1CCC[C@@H](n2cc[nH+]c2)C1 ZINC000668191614 487871884 /nfs/dbraw/zinc/87/18/84/487871884.db2.gz HKMDXTBGOWKIED-YPMHNXCESA-N 1 2 249.314 0.984 20 30 BCEDLO C=CCCn1cc(C[NH+]2CCC(O)CC2)nn1 ZINC000653489887 487916757 /nfs/dbraw/zinc/91/67/57/487916757.db2.gz JNKUBBSUBDUJEZ-UHFFFAOYSA-N 1 2 236.319 0.811 20 30 BCEDLO C=C[C@H](O)C(=O)Nc1ccc[nH+]c1N(C)C ZINC000667000883 487926118 /nfs/dbraw/zinc/92/61/18/487926118.db2.gz SDQPIQRSEHPIJL-VIFPVBQESA-N 1 2 221.260 0.633 20 30 BCEDLO C=C(C)[C@H](CO)[N@@H+]1CCO[C@@H](C(=O)C2CC2)C1 ZINC000669933915 487938468 /nfs/dbraw/zinc/93/84/68/487938468.db2.gz AZQZAXOZKFMHNL-NWDGAFQWSA-N 1 2 239.315 0.603 20 30 BCEDLO C=C(C)[C@H](CO)[N@H+]1CCO[C@@H](C(=O)C2CC2)C1 ZINC000669933915 487938476 /nfs/dbraw/zinc/93/84/76/487938476.db2.gz AZQZAXOZKFMHNL-NWDGAFQWSA-N 1 2 239.315 0.603 20 30 BCEDLO C[C@@H](CC(=O)N1CCOC[C@@H]1C#N)n1cc[nH+]c1 ZINC000566304640 322985171 /nfs/dbraw/zinc/98/51/71/322985171.db2.gz PVMUYSUYWLJMNF-QWRGUYRKSA-N 1 2 248.286 0.585 20 30 BCEDLO C=CC[N@@H+](C[C@H](C)OC)[C@H]1CCS(=O)(=O)C1 ZINC000248432870 323019466 /nfs/dbraw/zinc/01/94/66/323019466.db2.gz QMJTXWVDARANOI-QWRGUYRKSA-N 1 2 247.360 0.696 20 30 BCEDLO C=CC[N@H+](C[C@H](C)OC)[C@H]1CCS(=O)(=O)C1 ZINC000248432870 323019467 /nfs/dbraw/zinc/01/94/67/323019467.db2.gz QMJTXWVDARANOI-QWRGUYRKSA-N 1 2 247.360 0.696 20 30 BCEDLO C=C[C@@](C)(O)CC(=O)N[C@H](C)c1[nH]cc[nH+]1 ZINC000565213111 323033664 /nfs/dbraw/zinc/03/36/64/323033664.db2.gz FDMKMMLGZMIZPU-LDYMZIIASA-N 1 2 223.276 0.914 20 30 BCEDLO C[C@H](c1nnnn1C)[NH+]1CCC(CC#N)CC1 ZINC000527299138 323036822 /nfs/dbraw/zinc/03/68/22/323036822.db2.gz ZCZWCFXJCXVJIE-SECBINFHSA-N 1 2 234.307 0.897 20 30 BCEDLO C#CCNC(=O)NCC[N@@H+]1CCO[C@H](CC)C1 ZINC000491731366 323082489 /nfs/dbraw/zinc/08/24/89/323082489.db2.gz PXHQBGJAUNCOTP-LLVKDONJSA-N 1 2 239.319 0.030 20 30 BCEDLO C#CCNC(=O)NCC[N@H+]1CCO[C@H](CC)C1 ZINC000491731366 323082490 /nfs/dbraw/zinc/08/24/90/323082490.db2.gz PXHQBGJAUNCOTP-LLVKDONJSA-N 1 2 239.319 0.030 20 30 BCEDLO C#CC[N@@H+](CC)[C@H](C)CS(=O)(=O)CC ZINC000112998985 323173051 /nfs/dbraw/zinc/17/30/51/323173051.db2.gz GPKBRNKBZJFYDI-SNVBAGLBSA-N 1 2 217.334 0.765 20 30 BCEDLO C#CC[N@H+](CC)[C@H](C)CS(=O)(=O)CC ZINC000112998985 323173052 /nfs/dbraw/zinc/17/30/52/323173052.db2.gz GPKBRNKBZJFYDI-SNVBAGLBSA-N 1 2 217.334 0.765 20 30 BCEDLO CC(=O)N1CC([NH2+]Cc2nc(C#N)cs2)C1 ZINC000563732791 323176723 /nfs/dbraw/zinc/17/67/23/323176723.db2.gz MYTMPEQZZTUMPA-UHFFFAOYSA-N 1 2 236.300 0.335 20 30 BCEDLO C[C@@H]([NH2+]CC(=O)NC1(C#N)CCC1)c1ccon1 ZINC000526135384 323242063 /nfs/dbraw/zinc/24/20/63/323242063.db2.gz SEXCOFHWOJRWPK-SECBINFHSA-N 1 2 248.286 0.888 20 30 BCEDLO C#CC[NH+](CC#C)CC(=O)NCCCCC ZINC000076185339 487958862 /nfs/dbraw/zinc/95/88/62/487958862.db2.gz GODZVSBAIQNUOW-UHFFFAOYSA-N 1 2 220.316 0.861 20 30 BCEDLO C#CC[N@@H+](CC(=O)NC[C@H]1CCCO1)C1CC1 ZINC000491750889 324160098 /nfs/dbraw/zinc/16/00/98/324160098.db2.gz SWUHPKLKNWPRBL-GFCCVEGCSA-N 1 2 236.315 0.379 20 30 BCEDLO C#CC[N@H+](CC(=O)NC[C@H]1CCCO1)C1CC1 ZINC000491750889 324160101 /nfs/dbraw/zinc/16/01/01/324160101.db2.gz SWUHPKLKNWPRBL-GFCCVEGCSA-N 1 2 236.315 0.379 20 30 BCEDLO C[C@@H](C#N)CNC(=O)NCc1[nH+]ccn1C ZINC000541018815 324942815 /nfs/dbraw/zinc/94/28/15/324942815.db2.gz HLGGZSKTFWNEQL-QMMMGPOBSA-N 1 2 221.264 0.379 20 30 BCEDLO CC(C)(C(=O)N1CCO[C@@H](C#N)C1)c1c[nH+]c[nH]1 ZINC000547757660 325392747 /nfs/dbraw/zinc/39/27/47/325392747.db2.gz KJZQUUDMIBEEDT-VIFPVBQESA-N 1 2 248.286 0.438 20 30 BCEDLO C[C@@H]1COCC[N@@H+]1CCNc1cnc(C#N)cn1 ZINC000547788543 325398529 /nfs/dbraw/zinc/39/85/29/325398529.db2.gz RHQHVWORJSKXRT-SNVBAGLBSA-N 1 2 247.302 0.481 20 30 BCEDLO C[C@@H]1COCC[N@H+]1CCNc1cnc(C#N)cn1 ZINC000547788543 325398530 /nfs/dbraw/zinc/39/85/30/325398530.db2.gz RHQHVWORJSKXRT-SNVBAGLBSA-N 1 2 247.302 0.481 20 30 BCEDLO N#Cc1ccc(C(=O)NCCc2[nH]cc[nH+]2)nc1 ZINC000135488360 325414840 /nfs/dbraw/zinc/41/48/40/325414840.db2.gz DHZDCLQQEQNERR-UHFFFAOYSA-N 1 2 241.254 0.649 20 30 BCEDLO N#CCCCNC(=O)[C@H]1CCc2c[nH+]cn2C1 ZINC000566975985 326098805 /nfs/dbraw/zinc/09/88/05/326098805.db2.gz LWZVFXGRSAYXFR-JTQLQIEISA-N 1 2 232.287 0.865 20 30 BCEDLO CC#CC[NH+]1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000157379633 326271706 /nfs/dbraw/zinc/27/17/06/326271706.db2.gz YADQOLJFZAHDTP-GFCCVEGCSA-N 1 2 236.315 0.333 20 30 BCEDLO Cc1cnn(C)c1C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000567995211 326293985 /nfs/dbraw/zinc/29/39/85/326293985.db2.gz DWGOKQJEINRRND-LBPRGKRZSA-N 1 2 249.318 0.302 20 30 BCEDLO C[C@@H](C#N)CNC(=O)C[NH+]1CC(C)(C)C1 ZINC000568191522 326324040 /nfs/dbraw/zinc/32/40/40/326324040.db2.gz KFVJDUAANSHIES-VIFPVBQESA-N 1 2 209.293 0.604 20 30 BCEDLO Cc1cc(N[C@@H]2CC[S@](=O)C2)c(C#N)c[nH+]1 ZINC000569096707 326389545 /nfs/dbraw/zinc/38/95/45/326389545.db2.gz MHSVMCAAXWVCGQ-HWPZZCPQSA-N 1 2 235.312 0.617 20 30 BCEDLO C#CC[N@@H+](CC)Cc1cc(=O)n2[nH]ccc2n1 ZINC000490853603 488025940 /nfs/dbraw/zinc/02/59/40/488025940.db2.gz UHSKPTCMTNCABU-UHFFFAOYSA-N 1 2 230.271 0.478 20 30 BCEDLO C#CC[N@H+](CC)Cc1cc(=O)n2[nH]ccc2n1 ZINC000490853603 488025946 /nfs/dbraw/zinc/02/59/46/488025946.db2.gz UHSKPTCMTNCABU-UHFFFAOYSA-N 1 2 230.271 0.478 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)C=Cc1c[nH]c[nH+]1 ZINC000491068852 488029269 /nfs/dbraw/zinc/02/92/69/488029269.db2.gz RYWKJRIRCNMKBF-UDIARPCQSA-N 1 2 203.245 0.903 20 30 BCEDLO COCC#CC[NH+]1CCN(CC(F)F)CC1 ZINC000677478199 488048689 /nfs/dbraw/zinc/04/86/89/488048689.db2.gz QWPCQWHKVDUCKS-UHFFFAOYSA-N 1 2 232.274 0.519 20 30 BCEDLO C=C[C@@](C)(O)C(=O)N1CCC(n2cc[nH+]c2)CC1 ZINC000667667554 488080809 /nfs/dbraw/zinc/08/08/09/488080809.db2.gz PVBBXIYLDMJOKJ-CYBMUJFWSA-N 1 2 249.314 0.984 20 30 BCEDLO C=C[C@](C)(O)C(=O)NCCCCn1cc[nH+]c1 ZINC000668685910 488114677 /nfs/dbraw/zinc/11/46/77/488114677.db2.gz DRDVOYBBJJVUSZ-LBPRGKRZSA-N 1 2 237.303 0.717 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1csc(COC)n1 ZINC000390002897 488127667 /nfs/dbraw/zinc/12/76/67/488127667.db2.gz UWGCTVWQILNHRE-MRVPVSSYSA-N 1 2 228.317 0.926 20 30 BCEDLO COCC#CC[N@H+](C)CC(=O)N1CCCC1 ZINC000677817299 488131280 /nfs/dbraw/zinc/13/12/80/488131280.db2.gz NUPVTVSVSFSVPQ-UHFFFAOYSA-N 1 2 224.304 0.190 20 30 BCEDLO COCC#CC[N@@H+](C)CC(=O)N1CCCC1 ZINC000677817299 488131286 /nfs/dbraw/zinc/13/12/86/488131286.db2.gz NUPVTVSVSFSVPQ-UHFFFAOYSA-N 1 2 224.304 0.190 20 30 BCEDLO COCC#CC[N@@H+]1CC(=O)N[C@@H]2CCCC[C@H]21 ZINC000677820561 487519588 /nfs/dbraw/zinc/51/95/88/487519588.db2.gz QLGHEMUYEDNXKT-VXGBXAGGSA-N 1 2 236.315 0.379 20 30 BCEDLO COCC#CC[N@H+]1CC(=O)N[C@@H]2CCCC[C@H]21 ZINC000677820561 487519591 /nfs/dbraw/zinc/51/95/91/487519591.db2.gz QLGHEMUYEDNXKT-VXGBXAGGSA-N 1 2 236.315 0.379 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)N1CCCC[C@H]1C ZINC000298400304 487675499 /nfs/dbraw/zinc/67/54/99/487675499.db2.gz FABYZLIIGFYQSZ-LLVKDONJSA-N 1 2 208.305 0.952 20 30 BCEDLO C#CC[N@H+](C)CC(=O)N1CCCC[C@H]1C ZINC000298400304 487675501 /nfs/dbraw/zinc/67/55/01/487675501.db2.gz FABYZLIIGFYQSZ-LLVKDONJSA-N 1 2 208.305 0.952 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1nc(-c2ccoc2)no1 ZINC000662165311 488141002 /nfs/dbraw/zinc/14/10/02/488141002.db2.gz BDFZGXBGXWMVSJ-SECBINFHSA-N 1 2 235.243 0.966 20 30 BCEDLO CNc1[nH+]cnc2c1cnn2CC#CCOC ZINC000683446393 488163290 /nfs/dbraw/zinc/16/32/90/488163290.db2.gz ZCFBIFYRXUFETP-UHFFFAOYSA-N 1 2 231.259 0.518 20 30 BCEDLO C=C[C@@](C)(O)CC(=O)N[C@H]1CCc2c[nH+]cn2C1 ZINC000672150462 488241507 /nfs/dbraw/zinc/24/15/07/488241507.db2.gz BFAYKCBYKQXHEQ-GXFFZTMASA-N 1 2 249.314 0.641 20 30 BCEDLO CCC#C[C@@H](C)[N@@H+]1CCN2C(=O)NC(=O)[C@@H]2C1 ZINC000679319765 488334879 /nfs/dbraw/zinc/33/48/79/488334879.db2.gz DCUCSQSMMAEWGU-ZJUUUORDSA-N 1 2 235.287 0.024 20 30 BCEDLO CCC#C[C@@H](C)[N@H+]1CCN2C(=O)NC(=O)[C@@H]2C1 ZINC000679319765 488334880 /nfs/dbraw/zinc/33/48/80/488334880.db2.gz DCUCSQSMMAEWGU-ZJUUUORDSA-N 1 2 235.287 0.024 20 30 BCEDLO COCC#CC[N@H+](C)Cc1cnc(N(C)C)nc1 ZINC000679537501 488357187 /nfs/dbraw/zinc/35/71/87/488357187.db2.gz DFQQGLWKNNMHIJ-UHFFFAOYSA-N 1 2 248.330 0.624 20 30 BCEDLO COCC#CC[N@@H+](C)Cc1cnc(N(C)C)nc1 ZINC000679537501 488357189 /nfs/dbraw/zinc/35/71/89/488357189.db2.gz DFQQGLWKNNMHIJ-UHFFFAOYSA-N 1 2 248.330 0.624 20 30 BCEDLO C=CCOCCNC(=O)c1c[nH+]c(C)[nH]1 ZINC000679578629 488359228 /nfs/dbraw/zinc/35/92/28/488359228.db2.gz OCISQOFYDQAKCV-UHFFFAOYSA-N 1 2 209.249 0.651 20 30 BCEDLO C[C@H]1COCC[N@@H+]1CCNc1ccc(C#N)nn1 ZINC000611240781 490097926 /nfs/dbraw/zinc/09/79/26/490097926.db2.gz SOCQMDUOVLLFSG-JTQLQIEISA-N 1 2 247.302 0.481 20 30 BCEDLO C[C@H]1COCC[N@H+]1CCNc1ccc(C#N)nn1 ZINC000611240781 490097930 /nfs/dbraw/zinc/09/79/30/490097930.db2.gz SOCQMDUOVLLFSG-JTQLQIEISA-N 1 2 247.302 0.481 20 30 BCEDLO COC(=O)N1CC(Nc2cc(C)[nH+]cc2C#N)C1 ZINC000496363698 533896811 /nfs/dbraw/zinc/89/68/11/533896811.db2.gz NPWXSPKMWAASKM-UHFFFAOYSA-N 1 2 246.270 0.546 20 30 BCEDLO C=C[C@@H](C)NC(=O)C[N@@H+](C)CC(=O)NC(C)C ZINC000354849375 534478361 /nfs/dbraw/zinc/47/83/61/534478361.db2.gz RMMDKPNZLZGUNZ-SNVBAGLBSA-N 1 2 241.335 0.134 20 30 BCEDLO C=C[C@@H](C)NC(=O)C[N@H+](C)CC(=O)NC(C)C ZINC000354849375 534478366 /nfs/dbraw/zinc/47/83/66/534478366.db2.gz RMMDKPNZLZGUNZ-SNVBAGLBSA-N 1 2 241.335 0.134 20 30 BCEDLO C=C[C@@H](C)NC(=O)[C@@H](C)[NH+]1CCN(C)CC1 ZINC000362614449 534493076 /nfs/dbraw/zinc/49/30/76/534493076.db2.gz OXICKGKNSQIYFB-GHMZBOCLSA-N 1 2 225.336 0.313 20 30 BCEDLO C=C[C@@](C)(O)CC(=O)NCc1[nH]c[nH+]c1C ZINC000339224408 534628528 /nfs/dbraw/zinc/62/85/28/534628528.db2.gz BLFPNIXBLRDUGI-LLVKDONJSA-N 1 2 223.276 0.661 20 30 BCEDLO N#CCC[N@@H+](CC(=O)NCC#N)CC1CC1 ZINC000174697450 534634009 /nfs/dbraw/zinc/63/40/09/534634009.db2.gz FCEWXSUYFGSTGK-UHFFFAOYSA-N 1 2 220.276 0.252 20 30 BCEDLO N#CCC[N@H+](CC(=O)NCC#N)CC1CC1 ZINC000174697450 534634011 /nfs/dbraw/zinc/63/40/11/534634011.db2.gz FCEWXSUYFGSTGK-UHFFFAOYSA-N 1 2 220.276 0.252 20 30 BCEDLO C=CCCCS(=O)(=O)NCc1[nH+]ccn1C ZINC000292685683 534744751 /nfs/dbraw/zinc/74/47/51/534744751.db2.gz RZPWERFAFBKCRS-UHFFFAOYSA-N 1 2 243.332 0.806 20 30 BCEDLO C=CCCN(C)C(=O)[C@@H](C)[NH+]1CCOCC1 ZINC000342022653 534766274 /nfs/dbraw/zinc/76/62/74/534766274.db2.gz TZRLBZRSMHYJHZ-LLVKDONJSA-N 1 2 226.320 0.742 20 30 BCEDLO C=CC[N@H+]1CC[C@@H](OC)C[C@@H]1C(=O)OC ZINC000370230564 534852268 /nfs/dbraw/zinc/85/22/68/534852268.db2.gz MMOZWLJMOMCATF-NXEZZACHSA-N 1 2 213.277 0.825 20 30 BCEDLO C=CC[N@@H+]1CC[C@@H](OC)C[C@@H]1C(=O)OC ZINC000370230564 534852270 /nfs/dbraw/zinc/85/22/70/534852270.db2.gz MMOZWLJMOMCATF-NXEZZACHSA-N 1 2 213.277 0.825 20 30 BCEDLO C=CCNC(=O)[C@@H]1CCc2[nH+]ccn2C1 ZINC000360312946 534863031 /nfs/dbraw/zinc/86/30/31/534863031.db2.gz AFQFWRYJABGENB-SECBINFHSA-N 1 2 205.261 0.748 20 30 BCEDLO C=CCOCCC[N@@H+](C)Cc1nnc[nH]1 ZINC000348045894 534873328 /nfs/dbraw/zinc/87/33/28/534873328.db2.gz IYUQGQDTBJOLNY-UHFFFAOYSA-N 1 2 210.281 0.829 20 30 BCEDLO C=CCOCCC[N@H+](C)Cc1nnc[nH]1 ZINC000348045894 534873330 /nfs/dbraw/zinc/87/33/30/534873330.db2.gz IYUQGQDTBJOLNY-UHFFFAOYSA-N 1 2 210.281 0.829 20 30 BCEDLO CC#CCN(C)C(=O)/C=C/c1[nH]cc[nH+]1 ZINC000493250863 526342609 /nfs/dbraw/zinc/34/26/09/526342609.db2.gz FAICTESIHLUTKG-AATRIKPKSA-N 1 2 203.245 0.905 20 30 BCEDLO C[N@@H+]1CCO[C@H](C(=O)NCC(=O)C2CC2)C1 ZINC000329354686 536438874 /nfs/dbraw/zinc/43/88/74/536438874.db2.gz YPRUJXOVSJIWSW-JTQLQIEISA-N 1 2 226.276 0.253 20 30 BCEDLO C[N@H+]1CCO[C@H](C(=O)NCC(=O)C2CC2)C1 ZINC000329354686 536438876 /nfs/dbraw/zinc/43/88/76/536438876.db2.gz YPRUJXOVSJIWSW-JTQLQIEISA-N 1 2 226.276 0.253 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@H+](C)Cc1cnccn1 ZINC000174637654 526631308 /nfs/dbraw/zinc/63/13/08/526631308.db2.gz MCEHBPVCJYSHRD-JTQLQIEISA-N 1 2 234.303 0.599 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@@H+](C)Cc1cnccn1 ZINC000174637654 526631312 /nfs/dbraw/zinc/63/13/12/526631312.db2.gz MCEHBPVCJYSHRD-JTQLQIEISA-N 1 2 234.303 0.599 20 30 BCEDLO C#CCN(C)C(=O)C[C@H](C)n1cc[nH+]c1 ZINC000491693791 526790463 /nfs/dbraw/zinc/79/04/63/526790463.db2.gz LGLZPXBZLHSERJ-JTQLQIEISA-N 1 2 205.261 0.926 20 30 BCEDLO C#CC[NH+](CC#C)CC(=O)N(C)CC(F)(F)F ZINC000174050738 526845628 /nfs/dbraw/zinc/84/56/28/526845628.db2.gz FRKLILDUGCUXKM-UHFFFAOYSA-N 1 2 246.232 0.576 20 30 BCEDLO C#CCNC(=O)N[C@H]1CCn2cc[nH+]c2C1 ZINC000491046682 527016233 /nfs/dbraw/zinc/01/62/33/527016233.db2.gz RBCIQVWURFJNJK-VIFPVBQESA-N 1 2 218.260 0.130 20 30 BCEDLO C#CCNC(=O)[C@H](CC)[N@@H+]1CCO[C@H](CC)C1 ZINC000491210666 527031856 /nfs/dbraw/zinc/03/18/56/527031856.db2.gz XHIQZCDWNLCFMZ-NEPJUHHUSA-N 1 2 238.331 0.625 20 30 BCEDLO C#CCNC(=O)[C@H](CC)[N@H+]1CCO[C@H](CC)C1 ZINC000491210666 527031861 /nfs/dbraw/zinc/03/18/61/527031861.db2.gz XHIQZCDWNLCFMZ-NEPJUHHUSA-N 1 2 238.331 0.625 20 30 BCEDLO C#CC[C@H](C)NC(=O)/C=C/c1[nH]cc[nH+]1 ZINC000493551032 527166123 /nfs/dbraw/zinc/16/61/23/527166123.db2.gz ITORTMKDDMDDAQ-CYNONHLPSA-N 1 2 203.245 0.951 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)[C@H]1CCc2c[nH+]cn2C1 ZINC000491486973 527208244 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PZWLKUIHZYFWKH-JTQLQIEISA-N 1 2 246.270 0.244 20 30 BCEDLO CN(C)c1ncc(C=[NH+]Nc2ccnn2C)n1C ZINC000901221042 584402399 /nfs/dbraw/zinc/40/23/99/584402399.db2.gz OCUZKHRVEFPQJK-UHFFFAOYSA-N 1 2 247.306 0.666 20 30 BCEDLO C[C@@H]1CC(NC(=O)Cc2c[nH]c[nH+]2)=NO1 ZINC000901251091 584409641 /nfs/dbraw/zinc/40/96/41/584409641.db2.gz ZUWBUZKRRROHKU-ZCFIWIBFSA-N 1 2 208.221 0.191 20 30 BCEDLO C[C@@H]1CC(NC(=O)Cc2c[nH+]c[nH]2)=NO1 ZINC000901251091 584409643 /nfs/dbraw/zinc/40/96/43/584409643.db2.gz ZUWBUZKRRROHKU-ZCFIWIBFSA-N 1 2 208.221 0.191 20 30 BCEDLO C=CC[C@@H](CO)CNC(=O)CNc1cccc[nH+]1 ZINC000901324096 584430493 /nfs/dbraw/zinc/43/04/93/584430493.db2.gz YEFAFEHEACDGGQ-LLVKDONJSA-N 1 2 249.314 0.794 20 30 BCEDLO C=CC[C@H]([NH2+]CC[C@@H]1CNC(=O)C1)C(=O)OC ZINC000901594444 584465917 /nfs/dbraw/zinc/46/59/17/584465917.db2.gz AXZSIHCJIBRYLW-UWVGGRQHSA-N 1 2 240.303 0.220 20 30 BCEDLO C#CC[N@H+]1CCC[C@H](NC(=O)c2ncc(C)o2)C1 ZINC000902729186 584662118 /nfs/dbraw/zinc/66/21/18/584662118.db2.gz GFYHSDMCSHEXCV-NSHDSACASA-N 1 2 247.298 0.810 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H](NC(=O)c2ncc(C)o2)C1 ZINC000902729186 584662121 /nfs/dbraw/zinc/66/21/21/584662121.db2.gz GFYHSDMCSHEXCV-NSHDSACASA-N 1 2 247.298 0.810 20 30 BCEDLO N#CC1(NC(=O)C[N@H+]2CCC[C@H](F)C2)CCC1 ZINC000902992940 584710678 /nfs/dbraw/zinc/71/06/78/584710678.db2.gz OHVOJXXBKNXTLI-JTQLQIEISA-N 1 2 239.294 0.983 20 30 BCEDLO N#CC1(NC(=O)C[N@@H+]2CCC[C@H](F)C2)CCC1 ZINC000902992940 584710680 /nfs/dbraw/zinc/71/06/80/584710680.db2.gz OHVOJXXBKNXTLI-JTQLQIEISA-N 1 2 239.294 0.983 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NCCSC ZINC000730283332 584898905 /nfs/dbraw/zinc/89/89/05/584898905.db2.gz WHEXMQKBEQDXJQ-JTQLQIEISA-N 1 2 226.345 0.563 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NCCSC ZINC000730283332 584898904 /nfs/dbraw/zinc/89/89/04/584898904.db2.gz WHEXMQKBEQDXJQ-JTQLQIEISA-N 1 2 226.345 0.563 20 30 BCEDLO C[C@H](CO)N(C)N=Cc1cccc2[nH+]ccn21 ZINC000842540840 584901482 /nfs/dbraw/zinc/90/14/82/584901482.db2.gz BXAMGLHIWFTTQE-SNVBAGLBSA-N 1 2 232.287 0.981 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)Nc1cc[nH]n1 ZINC000734429999 584962178 /nfs/dbraw/zinc/96/21/78/584962178.db2.gz PIBHZDCZSJOOSV-VIFPVBQESA-N 1 2 218.260 0.446 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1cc[nH]n1 ZINC000734429999 584962179 /nfs/dbraw/zinc/96/21/79/584962179.db2.gz PIBHZDCZSJOOSV-VIFPVBQESA-N 1 2 218.260 0.446 20 30 BCEDLO O=S1(=O)C=C(NNc2cccn[nH+]2)CC1 ZINC000735975016 584985644 /nfs/dbraw/zinc/98/56/44/584985644.db2.gz QYZMFVUQWPCODO-UHFFFAOYSA-N 1 2 226.261 0.063 20 30 BCEDLO CCC(CC)NC(=O)[C@H](C)O[NH+]=C(N)CCO ZINC000121340803 585064997 /nfs/dbraw/zinc/06/49/97/585064997.db2.gz KKKINYWONUJOHY-QMMMGPOBSA-N 1 2 245.323 0.351 20 30 BCEDLO CCC(C)(C)NC(=O)[C@H](C)O[NH+]=C(N)CCO ZINC000121343268 585067811 /nfs/dbraw/zinc/06/78/11/585067811.db2.gz YZCIHSRKISZWSR-QMMMGPOBSA-N 1 2 245.323 0.351 20 30 BCEDLO COCC[N@H+](CCC#N)C[C@@H](O)C1CC1 ZINC000838864099 585075842 /nfs/dbraw/zinc/07/58/42/585075842.db2.gz FHEUIWITOWYVDC-LLVKDONJSA-N 1 2 212.293 0.619 20 30 BCEDLO COCC[N@@H+](CCC#N)C[C@@H](O)C1CC1 ZINC000838864099 585075843 /nfs/dbraw/zinc/07/58/43/585075843.db2.gz FHEUIWITOWYVDC-LLVKDONJSA-N 1 2 212.293 0.619 20 30 BCEDLO C#CCCC[NH2+][C@@](CC)(COC)C(=O)OC ZINC000839111863 585091554 /nfs/dbraw/zinc/09/15/54/585091554.db2.gz HLLOJUFPBHARLH-LBPRGKRZSA-N 1 2 227.304 0.958 20 30 BCEDLO C#CC[C@@H]([NH2+]C[C@H]1CCSC1)C(=O)OC ZINC000839168477 585095560 /nfs/dbraw/zinc/09/55/60/585095560.db2.gz MCLJDKDZNWCALT-NXEZZACHSA-N 1 2 227.329 0.894 20 30 BCEDLO C#CC[C@H]([NH2+]CC(C)(C)COC)C(=O)OC ZINC000839169073 585095609 /nfs/dbraw/zinc/09/56/09/585095609.db2.gz QDAVLWXCTYOTSG-JTQLQIEISA-N 1 2 227.304 0.814 20 30 BCEDLO C#CC[C@@H]([NH2+][C@H](CC)COC)C(=O)OC ZINC000839168618 585095860 /nfs/dbraw/zinc/09/58/60/585095860.db2.gz MIKKGLHEYAELKM-NXEZZACHSA-N 1 2 213.277 0.566 20 30 BCEDLO C#CC[C@H]([NH2+][C@@H]1CCSC1)C(=O)OC ZINC000839167791 585095862 /nfs/dbraw/zinc/09/58/62/585095862.db2.gz GMWOQRQXIYIPIH-BDAKNGLRSA-N 1 2 213.302 0.646 20 30 BCEDLO C#CC[C@@H]([NH2+]C[C@@H]1CCC=CO1)C(=O)OC ZINC000839170208 585096052 /nfs/dbraw/zinc/09/60/52/585096052.db2.gz XKTUALMQZNUBDB-WDEREUQCSA-N 1 2 223.272 0.834 20 30 BCEDLO C#CC[C@H]([NH2+][C@@H]1C[C@H](C)O[C@@H]1C)C(=O)OC ZINC000839170033 585096097 /nfs/dbraw/zinc/09/60/97/585096097.db2.gz VMYYRRSAGOCKEG-ZRUFSTJUSA-N 1 2 225.288 0.707 20 30 BCEDLO C#CC[C@H]([NH2+][C@@H]1C[C@@H](C)O[C@H]1C)C(=O)OC ZINC000839170029 585096132 /nfs/dbraw/zinc/09/61/32/585096132.db2.gz VMYYRRSAGOCKEG-VPOLOUISSA-N 1 2 225.288 0.707 20 30 BCEDLO CCOC(=O)[C@@H]1C[N@@H+]([C@@H](C)CCC#N)CCO1 ZINC000839494827 585105397 /nfs/dbraw/zinc/10/53/97/585105397.db2.gz NXXHRYPZPPNBMA-QWRGUYRKSA-N 1 2 240.303 0.943 20 30 BCEDLO CCOC(=O)[C@@H]1C[N@H+]([C@@H](C)CCC#N)CCO1 ZINC000839494827 585105398 /nfs/dbraw/zinc/10/53/98/585105398.db2.gz NXXHRYPZPPNBMA-QWRGUYRKSA-N 1 2 240.303 0.943 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NC[C@@](C)(O)CC ZINC000743760404 585139330 /nfs/dbraw/zinc/13/93/30/585139330.db2.gz LTUIFLSPLSBCQS-AAEUAGOBSA-N 1 2 238.331 0.361 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NC[C@@](C)(O)CC ZINC000743760404 585139331 /nfs/dbraw/zinc/13/93/31/585139331.db2.gz LTUIFLSPLSBCQS-AAEUAGOBSA-N 1 2 238.331 0.361 20 30 BCEDLO C#CCC[NH+]1CCN([C@@H](C)c2n[nH]c(C)n2)CC1 ZINC000839529792 585168211 /nfs/dbraw/zinc/16/82/11/585168211.db2.gz ZMUDDCCZBNMJIZ-NSHDSACASA-N 1 2 247.346 0.815 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)Nc1cc(C)nn1C ZINC000746589351 585170618 /nfs/dbraw/zinc/17/06/18/585170618.db2.gz LBOFYUMJYHRMNG-NSHDSACASA-N 1 2 246.314 0.765 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1cc(C)nn1C ZINC000746589351 585170619 /nfs/dbraw/zinc/17/06/19/585170619.db2.gz LBOFYUMJYHRMNG-NSHDSACASA-N 1 2 246.314 0.765 20 30 BCEDLO C[C@@H](C#N)OCCO[NH+]=C(N)[C@H]1CCCO1 ZINC000789609272 585172907 /nfs/dbraw/zinc/17/29/07/585172907.db2.gz MQQIDOSJTGMVTL-DTWKUNHWSA-N 1 2 227.264 0.593 20 30 BCEDLO C#CC[N@@H+](CC)Cc1nc2c(cnn2C)c(=O)[nH]1 ZINC000749154604 585199928 /nfs/dbraw/zinc/19/99/28/585199928.db2.gz DQEMDUUREFOBQD-UHFFFAOYSA-N 1 2 245.286 0.524 20 30 BCEDLO C#CC[N@H+](CC)Cc1nc2c(cnn2C)c(=O)[nH]1 ZINC000749154604 585199929 /nfs/dbraw/zinc/19/99/29/585199929.db2.gz DQEMDUUREFOBQD-UHFFFAOYSA-N 1 2 245.286 0.524 20 30 BCEDLO C#CCCCNC(=O)[C@@H]1CCn2cc[nH+]c2C1 ZINC000749257270 585200884 /nfs/dbraw/zinc/20/08/84/585200884.db2.gz NZRFRZAIEVNPCY-LLVKDONJSA-N 1 2 231.299 0.975 20 30 BCEDLO C=C(Cl)C[N@@H+]1CCn2c(CO)nnc2C1 ZINC000749366768 585201627 /nfs/dbraw/zinc/20/16/27/585201627.db2.gz RTUJGTBPBJLJMH-UHFFFAOYSA-N 1 2 228.683 0.339 20 30 BCEDLO C=C(Cl)C[N@H+]1CCn2c(CO)nnc2C1 ZINC000749366768 585201628 /nfs/dbraw/zinc/20/16/28/585201628.db2.gz RTUJGTBPBJLJMH-UHFFFAOYSA-N 1 2 228.683 0.339 20 30 BCEDLO C#CCNC(=O)[C@H](C)O[NH+]=C(N)COC(C)C ZINC000749791415 585206167 /nfs/dbraw/zinc/20/61/67/585206167.db2.gz ITAXELFUZHHROS-VIFPVBQESA-N 1 2 241.291 0.048 20 30 BCEDLO C#CCCCNC(=O)[C@H]1CCn2c[nH+]cc2C1 ZINC000750890014 585221062 /nfs/dbraw/zinc/22/10/62/585221062.db2.gz IWZUJCLFLJLDKJ-NSHDSACASA-N 1 2 231.299 0.975 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)/C=C\SC)CC1 ZINC000751581605 585233706 /nfs/dbraw/zinc/23/37/06/585233706.db2.gz KRDPJWNVFFIGKX-WMZJFQQLSA-N 1 2 224.329 0.641 20 30 BCEDLO COC(=O)[C@]1(F)CC[N@H+](CCCC#N)C1 ZINC000752090010 585241751 /nfs/dbraw/zinc/24/17/51/585241751.db2.gz QXFILNRWFIYXPR-JTQLQIEISA-N 1 2 214.240 0.877 20 30 BCEDLO COC(=O)[C@]1(F)CC[N@@H+](CCCC#N)C1 ZINC000752090010 585241752 /nfs/dbraw/zinc/24/17/52/585241752.db2.gz QXFILNRWFIYXPR-JTQLQIEISA-N 1 2 214.240 0.877 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NCC(F)F ZINC000752427743 585245941 /nfs/dbraw/zinc/24/59/41/585245941.db2.gz HUWRWNAZALOALU-QMMMGPOBSA-N 1 2 216.231 0.465 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NCC(F)F ZINC000752427743 585245942 /nfs/dbraw/zinc/24/59/42/585245942.db2.gz HUWRWNAZALOALU-QMMMGPOBSA-N 1 2 216.231 0.465 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)C2(CC)COC2)CC1 ZINC000755371857 585298553 /nfs/dbraw/zinc/29/85/53/585298553.db2.gz QGTYRZVOJTXARU-UHFFFAOYSA-N 1 2 236.315 0.190 20 30 BCEDLO Cc1[nH]c[nH+]c1C=NNC(=S)NC1CC1 ZINC000755523030 585301466 /nfs/dbraw/zinc/30/14/66/585301466.db2.gz CPBGCXDBEBUFRG-UHFFFAOYSA-N 1 2 223.305 0.679 20 30 BCEDLO Cc1cc(N=NCc2c[nH+]cn2C)ncn1 ZINC000755728581 585304963 /nfs/dbraw/zinc/30/49/63/585304963.db2.gz SFQZDZBDWBQWAU-UHFFFAOYSA-N 1 2 216.248 0.965 20 30 BCEDLO CCn1cc[nH+]c1CN=Nc1nccn(C)c1=O ZINC000755755412 585305878 /nfs/dbraw/zinc/30/58/78/585305878.db2.gz LMSSOBODVBXERI-UHFFFAOYSA-N 1 2 246.274 0.443 20 30 BCEDLO Cc1[nH]c[nH+]c1C=NNC1CCOCC1 ZINC000755767661 585306308 /nfs/dbraw/zinc/30/63/08/585306308.db2.gz ZKEIZBHMHYLPIW-UHFFFAOYSA-N 1 2 208.265 0.821 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1CCO[C@H](C2CCC2)C1 ZINC000839621512 585332512 /nfs/dbraw/zinc/33/25/12/585332512.db2.gz ATGPFBULSYXDOQ-LBPRGKRZSA-N 1 2 236.315 0.237 20 30 BCEDLO C#CCNC(=O)C[N@H+]1CCO[C@H](C2CCC2)C1 ZINC000839621512 585332513 /nfs/dbraw/zinc/33/25/13/585332513.db2.gz ATGPFBULSYXDOQ-LBPRGKRZSA-N 1 2 236.315 0.237 20 30 BCEDLO C#CCNC(=S)N[C@H](C)Cn1cc[nH+]c1 ZINC000758193945 585351716 /nfs/dbraw/zinc/35/17/16/585351716.db2.gz SBZHUNRNQFPTLA-SECBINFHSA-N 1 2 222.317 0.369 20 30 BCEDLO CO[C@@H]1CC[N@H+](Cn2cccc(C#N)c2=O)C1 ZINC000758228506 585352078 /nfs/dbraw/zinc/35/20/78/585352078.db2.gz ABWCUSWKRCZAJF-LLVKDONJSA-N 1 2 233.271 0.398 20 30 BCEDLO CO[C@@H]1CC[N@@H+](Cn2cccc(C#N)c2=O)C1 ZINC000758228506 585352079 /nfs/dbraw/zinc/35/20/79/585352079.db2.gz ABWCUSWKRCZAJF-LLVKDONJSA-N 1 2 233.271 0.398 20 30 BCEDLO CO[C@@H]1CCC[N@H+](Cn2cccc(C#N)c2=O)C1 ZINC000758220728 585352324 /nfs/dbraw/zinc/35/23/24/585352324.db2.gz SBJWYTFQZIZTIG-GFCCVEGCSA-N 1 2 247.298 0.788 20 30 BCEDLO CO[C@@H]1CCC[N@@H+](Cn2cccc(C#N)c2=O)C1 ZINC000758220728 585352325 /nfs/dbraw/zinc/35/23/25/585352325.db2.gz SBJWYTFQZIZTIG-GFCCVEGCSA-N 1 2 247.298 0.788 20 30 BCEDLO C[C@@H]1C[N@H+](Cn2cccc(C#N)c2=O)CCCO1 ZINC000758223647 585352345 /nfs/dbraw/zinc/35/23/45/585352345.db2.gz OTXUUHBOXWKQML-LLVKDONJSA-N 1 2 247.298 0.788 20 30 BCEDLO C[C@@H]1C[N@@H+](Cn2cccc(C#N)c2=O)CCCO1 ZINC000758223647 585352346 /nfs/dbraw/zinc/35/23/46/585352346.db2.gz OTXUUHBOXWKQML-LLVKDONJSA-N 1 2 247.298 0.788 20 30 BCEDLO CO[C@@H]1CC[N@H+](Cn2ccc(C)c(C#N)c2=O)C1 ZINC000758230443 585352459 /nfs/dbraw/zinc/35/24/59/585352459.db2.gz JEAPYHIDHCZMBQ-LLVKDONJSA-N 1 2 247.298 0.707 20 30 BCEDLO CO[C@@H]1CC[N@@H+](Cn2ccc(C)c(C#N)c2=O)C1 ZINC000758230443 585352460 /nfs/dbraw/zinc/35/24/60/585352460.db2.gz JEAPYHIDHCZMBQ-LLVKDONJSA-N 1 2 247.298 0.707 20 30 BCEDLO C=CCCC[N@@H+](C)Cn1ncn(C)c1=O ZINC000758327690 585354163 /nfs/dbraw/zinc/35/41/63/585354163.db2.gz SAHRLAZVWLNCOT-UHFFFAOYSA-N 1 2 210.281 0.437 20 30 BCEDLO C=CCCC[N@H+](C)Cn1ncn(C)c1=O ZINC000758327690 585354164 /nfs/dbraw/zinc/35/41/64/585354164.db2.gz SAHRLAZVWLNCOT-UHFFFAOYSA-N 1 2 210.281 0.437 20 30 BCEDLO NC(=O)CNN=C1CCN(c2cccc[nH+]2)CC1 ZINC000758892643 585361450 /nfs/dbraw/zinc/36/14/50/585361450.db2.gz LLLSZTOJSFZBQQ-UHFFFAOYSA-N 1 2 247.302 0.113 20 30 BCEDLO C[C@H]1CN(c2nccnc2C#N)CC[N@@H+]1CCF ZINC000759373812 585371505 /nfs/dbraw/zinc/37/15/05/585371505.db2.gz SBMUZVCYXNHNOC-JTQLQIEISA-N 1 2 249.293 0.828 20 30 BCEDLO C[C@H]1CN(c2nccnc2C#N)CC[N@H+]1CCF ZINC000759373812 585371506 /nfs/dbraw/zinc/37/15/06/585371506.db2.gz SBMUZVCYXNHNOC-JTQLQIEISA-N 1 2 249.293 0.828 20 30 BCEDLO C#CCCCC(=O)NCC[N@H+]1CCOC[C@@H]1C ZINC000760257584 585386749 /nfs/dbraw/zinc/38/67/49/585386749.db2.gz DEAGMRLTRMVYJX-LBPRGKRZSA-N 1 2 238.331 0.627 20 30 BCEDLO C#CCCCC(=O)NCC[N@@H+]1CCOC[C@@H]1C ZINC000760257584 585386750 /nfs/dbraw/zinc/38/67/50/585386750.db2.gz DEAGMRLTRMVYJX-LBPRGKRZSA-N 1 2 238.331 0.627 20 30 BCEDLO C#CCC[N@@H+](C)[C@H](COC(C)C)C(=O)OC ZINC000760846423 585399529 /nfs/dbraw/zinc/39/95/29/585399529.db2.gz GFCGAMPOKKVKLK-LLVKDONJSA-N 1 2 227.304 0.908 20 30 BCEDLO C#CCC[N@H+](C)[C@H](COC(C)C)C(=O)OC ZINC000760846423 585399530 /nfs/dbraw/zinc/39/95/30/585399530.db2.gz GFCGAMPOKKVKLK-LLVKDONJSA-N 1 2 227.304 0.908 20 30 BCEDLO C#CCC[N@@H+](C)[C@@H](COC(C)C)C(=O)OC ZINC000760846424 585399690 /nfs/dbraw/zinc/39/96/90/585399690.db2.gz GFCGAMPOKKVKLK-NSHDSACASA-N 1 2 227.304 0.908 20 30 BCEDLO C#CCC[N@H+](C)[C@@H](COC(C)C)C(=O)OC ZINC000760846424 585399691 /nfs/dbraw/zinc/39/96/91/585399691.db2.gz GFCGAMPOKKVKLK-NSHDSACASA-N 1 2 227.304 0.908 20 30 BCEDLO C[NH+]1CCN(N=C2CCS(=O)CC2)CC1 ZINC000761792103 585418610 /nfs/dbraw/zinc/41/86/10/585418610.db2.gz ADTMMBBCUWQUKG-UHFFFAOYSA-N 1 2 229.349 0.132 20 30 BCEDLO COc1nccnc1N=NCc1[nH]c[nH+]c1C ZINC000763413486 585447848 /nfs/dbraw/zinc/44/78/48/585447848.db2.gz UEQXNHAEBDNUMI-UHFFFAOYSA-N 1 2 232.247 0.963 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@@H]2C[C@]23CCOC3)CC1 ZINC000763981029 585458200 /nfs/dbraw/zinc/45/82/00/585458200.db2.gz BYHNQAVKTXZZPG-JSGCOSHPSA-N 1 2 248.326 0.190 20 30 BCEDLO C[N@H+](CC(=O)NCCC#N)Cc1cccnc1 ZINC000765749549 585492584 /nfs/dbraw/zinc/49/25/84/585492584.db2.gz YMSWQXGJLJCUIC-UHFFFAOYSA-N 1 2 232.287 0.543 20 30 BCEDLO C[N@@H+](CC(=O)NCCC#N)Cc1cccnc1 ZINC000765749549 585492585 /nfs/dbraw/zinc/49/25/85/585492585.db2.gz YMSWQXGJLJCUIC-UHFFFAOYSA-N 1 2 232.287 0.543 20 30 BCEDLO CC[N@H+](C[C@H](C)C#N)[C@H]1CCC(=O)NC1=O ZINC000765966183 585494432 /nfs/dbraw/zinc/49/44/32/585494432.db2.gz USIDCHGTMAWPER-BDAKNGLRSA-N 1 2 223.276 0.273 20 30 BCEDLO CC[N@@H+](C[C@H](C)C#N)[C@H]1CCC(=O)NC1=O ZINC000765966183 585494433 /nfs/dbraw/zinc/49/44/33/585494433.db2.gz USIDCHGTMAWPER-BDAKNGLRSA-N 1 2 223.276 0.273 20 30 BCEDLO C#CCNC(=O)CO[NH+]=C(N)COC(C)(C)C ZINC000768930001 585546151 /nfs/dbraw/zinc/54/61/51/585546151.db2.gz FWEJRNIVVWTGCV-UHFFFAOYSA-N 1 2 241.291 0.049 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)CCCS(=O)(=O)CCOC ZINC000769962438 585568010 /nfs/dbraw/zinc/56/80/10/585568010.db2.gz ZNUFFHWLOPWFAI-NSHDSACASA-N 1 2 247.360 0.391 20 30 BCEDLO C#C[C@H](C)[N@H+](C)CCCS(=O)(=O)CCOC ZINC000769962438 585568011 /nfs/dbraw/zinc/56/80/11/585568011.db2.gz ZNUFFHWLOPWFAI-NSHDSACASA-N 1 2 247.360 0.391 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)CC(=O)Nc1ccon1 ZINC000769976169 585568484 /nfs/dbraw/zinc/56/84/84/585568484.db2.gz UQFQSAQAYZYYBV-MRVPVSSYSA-N 1 2 207.233 0.567 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)CC(=O)Nc1ccon1 ZINC000769976169 585568485 /nfs/dbraw/zinc/56/84/85/585568485.db2.gz UQFQSAQAYZYYBV-MRVPVSSYSA-N 1 2 207.233 0.567 20 30 BCEDLO NC(=O)CON=Cc1cccc2[nH+]ccn21 ZINC000771575682 585596940 /nfs/dbraw/zinc/59/69/40/585596940.db2.gz WCCDEYNCJWGAKG-UHFFFAOYSA-N 1 2 218.216 0.170 20 30 BCEDLO Cc1ccc2[nH+]cc(C=NOCC(N)=O)n2c1 ZINC000771575781 585596995 /nfs/dbraw/zinc/59/69/95/585596995.db2.gz KENMWKWPUALHAV-UHFFFAOYSA-N 1 2 232.243 0.479 20 30 BCEDLO CON(C)C(=O)C[NH+]1CCC(C#N)CC1 ZINC000774588621 585661534 /nfs/dbraw/zinc/66/15/34/585661534.db2.gz SEUODEAVRIUDQL-UHFFFAOYSA-N 1 2 211.265 0.242 20 30 BCEDLO COCC#CCO[NH+]=C(N)[C@H](C)OC ZINC000775684141 585683212 /nfs/dbraw/zinc/68/32/12/585683212.db2.gz XJIDRTVDNXZXFO-QMMMGPOBSA-N 1 2 200.238 0.170 20 30 BCEDLO Cn1nnc(C/[NH+]=C/c2ccccc2O)n1 ZINC000775740133 585683761 /nfs/dbraw/zinc/68/37/61/585683761.db2.gz LCUCFTWUSIBQEY-IZZDOVSWSA-N 1 2 217.232 0.535 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1nnc(CC)[nH]1)[C@H]1CCCO1 ZINC000775790604 585684995 /nfs/dbraw/zinc/68/49/95/585684995.db2.gz QIZYKWXLKMWLIN-NXEZZACHSA-N 1 2 234.303 0.638 20 30 BCEDLO N#C[C@@H](NC(=O)[C@@H]1CCc2[nH+]ccn2C1)C1CC1 ZINC000776649662 585702867 /nfs/dbraw/zinc/70/28/67/585702867.db2.gz JRLGVMTUOKOBFN-GHMZBOCLSA-N 1 2 244.298 0.864 20 30 BCEDLO Cc1cc[nH+]cc1CCC=NN1CC(=O)NC1=O ZINC000776724670 585703463 /nfs/dbraw/zinc/70/34/63/585703463.db2.gz QFTCGYHMDHGBKZ-UHFFFAOYSA-N 1 2 246.270 0.860 20 30 BCEDLO C#CCCCNC(=O)N[C@@H]1CCn2cc[nH+]c2C1 ZINC000777569885 585715681 /nfs/dbraw/zinc/71/56/81/585715681.db2.gz KHMFSGWUJAKBBQ-LLVKDONJSA-N 1 2 246.314 0.911 20 30 BCEDLO Cc1[nH]c(C(=O)NCc2ccc(C#N)cn2)c[nH+]1 ZINC000782027959 585807067 /nfs/dbraw/zinc/80/70/67/585807067.db2.gz UENNOUSGLCTFMO-UHFFFAOYSA-N 1 2 241.254 0.915 20 30 BCEDLO N#CCC[C@H](C#N)C[N@H+]1C[C@@H]2C[C@]2(CO)C1 ZINC000782616428 585822491 /nfs/dbraw/zinc/82/24/91/585822491.db2.gz IZABLEUXYOGPKP-GRYCIOLGSA-N 1 2 219.288 0.744 20 30 BCEDLO N#CCC[C@H](C#N)C[N@@H+]1C[C@@H]2C[C@]2(CO)C1 ZINC000782616428 585822492 /nfs/dbraw/zinc/82/24/92/585822492.db2.gz IZABLEUXYOGPKP-GRYCIOLGSA-N 1 2 219.288 0.744 20 30 BCEDLO C[C@@H]1C[N@H+](CC(=O)NCCC#N)[C@H](C)[C@H](C)O1 ZINC000782622563 585822930 /nfs/dbraw/zinc/82/29/30/585822930.db2.gz PMYKQVBDILLDRC-MXWKQRLJSA-N 1 2 239.319 0.514 20 30 BCEDLO C[C@@H]1C[N@@H+](CC(=O)NCCC#N)[C@H](C)[C@H](C)O1 ZINC000782622563 585822931 /nfs/dbraw/zinc/82/29/31/585822931.db2.gz PMYKQVBDILLDRC-MXWKQRLJSA-N 1 2 239.319 0.514 20 30 BCEDLO C[C@@H]1C[N@H+](CC(=O)NCCC#N)[C@H](C)[C@@H](C)O1 ZINC000782622561 585823045 /nfs/dbraw/zinc/82/30/45/585823045.db2.gz PMYKQVBDILLDRC-GMTAPVOTSA-N 1 2 239.319 0.514 20 30 BCEDLO C[C@@H]1C[N@@H+](CC(=O)NCCC#N)[C@H](C)[C@@H](C)O1 ZINC000782622561 585823046 /nfs/dbraw/zinc/82/30/46/585823046.db2.gz PMYKQVBDILLDRC-GMTAPVOTSA-N 1 2 239.319 0.514 20 30 BCEDLO C#CCC[N@H+]1CCN(S(=O)(=O)CC)C[C@H]1C ZINC000805771735 585869857 /nfs/dbraw/zinc/86/98/57/585869857.db2.gz XNFLZQHMVZDXIX-LLVKDONJSA-N 1 2 244.360 0.366 20 30 BCEDLO C#CCC[N@@H+]1CCN(S(=O)(=O)CC)C[C@H]1C ZINC000805771735 585869858 /nfs/dbraw/zinc/86/98/58/585869858.db2.gz XNFLZQHMVZDXIX-LLVKDONJSA-N 1 2 244.360 0.366 20 30 BCEDLO CC[N@@H+]1CCCC[C@@H]1C(=O)O[C@H](C#N)COC ZINC000785332071 585872737 /nfs/dbraw/zinc/87/27/37/585872737.db2.gz IEANXTCDUYCXRL-GHMZBOCLSA-N 1 2 240.303 0.943 20 30 BCEDLO CC[N@H+]1CCCC[C@@H]1C(=O)O[C@H](C#N)COC ZINC000785332071 585872738 /nfs/dbraw/zinc/87/27/38/585872738.db2.gz IEANXTCDUYCXRL-GHMZBOCLSA-N 1 2 240.303 0.943 20 30 BCEDLO C#Cc1cncc(C(=O)Nc2cc[nH+]cc2O)c1 ZINC000786467320 585892059 /nfs/dbraw/zinc/89/20/59/585892059.db2.gz FMRJODUYBCVMCJ-UHFFFAOYSA-N 1 2 239.234 0.838 20 30 BCEDLO N#CCCNC(=O)c1ccc(-n2cc[nH+]c2)nn1 ZINC000787627615 585913285 /nfs/dbraw/zinc/91/32/85/585913285.db2.gz HVOBIGUIDJWOCK-UHFFFAOYSA-N 1 2 242.242 0.306 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)Cc1cnc(C(=O)OC)cn1 ZINC000859281845 589027356 /nfs/dbraw/zinc/02/73/56/589027356.db2.gz YAIHJTGJWPIXAU-SECBINFHSA-N 1 2 233.271 0.717 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)Cc1cnc(C(=O)OC)cn1 ZINC000859281845 589027358 /nfs/dbraw/zinc/02/73/58/589027358.db2.gz YAIHJTGJWPIXAU-SECBINFHSA-N 1 2 233.271 0.717 20 30 BCEDLO C#CCCCNC(=O)Cc1c[nH+]cn1C ZINC000789892716 585952626 /nfs/dbraw/zinc/95/26/26/585952626.db2.gz XDYDCKCCIGUVOW-UHFFFAOYSA-N 1 2 205.261 0.492 20 30 BCEDLO C#CCN(C)c1cc(-n2cc[nH+]c2)ncn1 ZINC000790776075 585968304 /nfs/dbraw/zinc/96/83/04/585968304.db2.gz QMIUKKZWVPDGJS-UHFFFAOYSA-N 1 2 213.244 0.732 20 30 BCEDLO C=C(CO)C(=O)NCCCCNc1cccc[nH+]1 ZINC000791353286 585978753 /nfs/dbraw/zinc/97/87/53/585978753.db2.gz QAUOCZTYCQOXFM-UHFFFAOYSA-N 1 2 249.314 0.938 20 30 BCEDLO CC(C[NH+]1Cc2ccccc2C1)N=NCC(N)=O ZINC000792643121 586003596 /nfs/dbraw/zinc/00/35/96/586003596.db2.gz QDUPESXVEOEDED-UHFFFAOYSA-N 1 2 246.314 0.453 20 30 BCEDLO Cn1c[nH+]cc1CCOC(=O)CSCC#N ZINC000793249731 586015201 /nfs/dbraw/zinc/01/52/01/586015201.db2.gz BJSSEPOYRLMUFC-UHFFFAOYSA-N 1 2 239.300 0.763 20 30 BCEDLO Cn1c[nH+]c(CN=Nc2cnccn2)c1 ZINC000794488043 586040533 /nfs/dbraw/zinc/04/05/33/586040533.db2.gz BIMSGAPEUUOSDA-UHFFFAOYSA-N 1 2 202.221 0.656 20 30 BCEDLO Cc1cnn(C)c1C=NNc1[nH+]ccn1C ZINC000794937713 586056596 /nfs/dbraw/zinc/05/65/96/586056596.db2.gz ZWUDXJZHLSCRJA-UHFFFAOYSA-N 1 2 218.264 0.908 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)N(C)CC(C)C)CC1 ZINC000797452230 586127396 /nfs/dbraw/zinc/12/73/96/586127396.db2.gz AMYJRQGYXVAJMT-UHFFFAOYSA-N 1 2 237.347 0.945 20 30 BCEDLO C#CCC[C@@H](O)CNc1nc(N(C)C)nc(C)[nH+]1 ZINC000798418547 586143593 /nfs/dbraw/zinc/14/35/93/586143593.db2.gz GBHJVPHGBUMLKU-SNVBAGLBSA-N 1 2 249.318 0.432 20 30 BCEDLO C#CCC[C@@H](O)CNc1nc(C)[nH+]c(N(C)C)n1 ZINC000798418547 586143594 /nfs/dbraw/zinc/14/35/94/586143594.db2.gz GBHJVPHGBUMLKU-SNVBAGLBSA-N 1 2 249.318 0.432 20 30 BCEDLO Cn1c[nH+]cc1C=NNCC(C)(C)CO ZINC000799114757 586157945 /nfs/dbraw/zinc/15/79/45/586157945.db2.gz KPPCSIZBAMZXQG-UHFFFAOYSA-N 1 2 210.281 0.362 20 30 BCEDLO C=C[C@@H](C(=O)OC)[NH+]1CCC(OC(C)=O)CC1 ZINC000800364311 586213471 /nfs/dbraw/zinc/21/34/71/586213471.db2.gz IOQMGSZMTILGRH-NSHDSACASA-N 1 2 241.287 0.742 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1C[C@H]2C[C@@]2(CO)C1 ZINC000800379159 586214058 /nfs/dbraw/zinc/21/40/58/586214058.db2.gz LWMSNOULYUHKGH-KKZNHRDASA-N 1 2 211.261 0.028 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1C[C@H]2C[C@@]2(CO)C1 ZINC000800379159 586214061 /nfs/dbraw/zinc/21/40/61/586214061.db2.gz LWMSNOULYUHKGH-KKZNHRDASA-N 1 2 211.261 0.028 20 30 BCEDLO C#CCCCNC(=O)C(C)(C)[NH+]1CCOCC1 ZINC000801162399 586244265 /nfs/dbraw/zinc/24/42/65/586244265.db2.gz QPCJWMPESUBGEM-UHFFFAOYSA-N 1 2 238.331 0.627 20 30 BCEDLO CCC[C@H]1C(=O)NCC[N@H+]1CCO[C@H](C)C#N ZINC000801936459 586279477 /nfs/dbraw/zinc/27/94/77/586279477.db2.gz UGRYJQJPYXYYGM-MNOVXSKESA-N 1 2 239.319 0.516 20 30 BCEDLO CCC[C@H]1C(=O)NCC[N@@H+]1CCO[C@H](C)C#N ZINC000801936459 586279480 /nfs/dbraw/zinc/27/94/80/586279480.db2.gz UGRYJQJPYXYYGM-MNOVXSKESA-N 1 2 239.319 0.516 20 30 BCEDLO COC(=O)[C@](C)([NH2+]CCO[C@@H](C)C#N)C1CC1 ZINC000801940878 586280396 /nfs/dbraw/zinc/28/03/96/586280396.db2.gz SMLWNBYPRVWJBT-JOYOIKCWSA-N 1 2 240.303 0.846 20 30 BCEDLO C[C@@H](C#N)OCC[N@@H+]1CCN(C)C(=O)[C@H]1C ZINC000801943931 586281850 /nfs/dbraw/zinc/28/18/50/586281850.db2.gz BORLLQLIEQRMFC-VHSXEESVSA-N 1 2 225.292 0.078 20 30 BCEDLO C[C@@H](C#N)OCC[N@H+]1CCN(C)C(=O)[C@H]1C ZINC000801943931 586281852 /nfs/dbraw/zinc/28/18/52/586281852.db2.gz BORLLQLIEQRMFC-VHSXEESVSA-N 1 2 225.292 0.078 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)Nc1nncn1CC ZINC000803528415 586364072 /nfs/dbraw/zinc/36/40/72/586364072.db2.gz FMEKSTUPSLYLSM-JTQLQIEISA-N 1 2 247.302 0.334 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1nncn1CC ZINC000803528415 586364074 /nfs/dbraw/zinc/36/40/74/586364074.db2.gz FMEKSTUPSLYLSM-JTQLQIEISA-N 1 2 247.302 0.334 20 30 BCEDLO C=CCN1CCN(C[N@H+](C)CC=C)C1=O ZINC000840048296 586397711 /nfs/dbraw/zinc/39/77/11/586397711.db2.gz OBRGSOVHVOEDLH-UHFFFAOYSA-N 1 2 209.293 0.985 20 30 BCEDLO C=CCN1CCN(C[N@@H+](C)CC=C)C1=O ZINC000840048296 586397713 /nfs/dbraw/zinc/39/77/13/586397713.db2.gz OBRGSOVHVOEDLH-UHFFFAOYSA-N 1 2 209.293 0.985 20 30 BCEDLO C#Cc1cncc(C(=O)NCCc2[nH]cc[nH+]2)c1 ZINC000806830443 586418931 /nfs/dbraw/zinc/41/89/31/586418931.db2.gz DPQGIZCMSPWMMN-UHFFFAOYSA-N 1 2 240.266 0.759 20 30 BCEDLO C#CCC(CC#C)C(=O)N1CC(n2cc[nH+]c2)C1 ZINC000806858488 586419733 /nfs/dbraw/zinc/41/97/33/586419733.db2.gz PMBDUHDJAPITEH-UHFFFAOYSA-N 1 2 241.294 0.929 20 30 BCEDLO C#CCOCCNC(=O)CCc1[nH]cc[nH+]1 ZINC000807241949 586427512 /nfs/dbraw/zinc/42/75/12/586427512.db2.gz NQNIVFQVYITBDZ-UHFFFAOYSA-N 1 2 221.260 0.108 20 30 BCEDLO C#C[C@@H](NC(=O)Cc1c[nH+]cn1C)[C@H]1CCCO1 ZINC000807273424 586431510 /nfs/dbraw/zinc/43/15/10/586431510.db2.gz SLHIKFLFCZKKLE-VXGBXAGGSA-N 1 2 247.298 0.260 20 30 BCEDLO C#C[C@@H](NC(=O)Cc1c[nH+]cn1C)[C@@H]1CCCO1 ZINC000807273420 586431566 /nfs/dbraw/zinc/43/15/66/586431566.db2.gz SLHIKFLFCZKKLE-NEPJUHHUSA-N 1 2 247.298 0.260 20 30 BCEDLO CCC[C@@]1(C)C(=O)NCC[N@H+]1C[C@H](O)CC#N ZINC000809578769 586508177 /nfs/dbraw/zinc/50/81/77/586508177.db2.gz QKLKRXCUGNSVEA-PWSUYJOCSA-N 1 2 239.319 0.252 20 30 BCEDLO CCC[C@@]1(C)C(=O)NCC[N@@H+]1C[C@H](O)CC#N ZINC000809578769 586508179 /nfs/dbraw/zinc/50/81/79/586508179.db2.gz QKLKRXCUGNSVEA-PWSUYJOCSA-N 1 2 239.319 0.252 20 30 BCEDLO N#CC[C@@H](O)C[N@@H+]1CC(=O)N[C@@H]2CCCC[C@H]21 ZINC000809577601 586508212 /nfs/dbraw/zinc/50/82/12/586508212.db2.gz WISOELWNMHXLOA-GMTAPVOTSA-N 1 2 237.303 0.004 20 30 BCEDLO N#CC[C@@H](O)C[N@H+]1CC(=O)N[C@@H]2CCCC[C@H]21 ZINC000809577601 586508213 /nfs/dbraw/zinc/50/82/13/586508213.db2.gz WISOELWNMHXLOA-GMTAPVOTSA-N 1 2 237.303 0.004 20 30 BCEDLO C=CCN1CC[C@H](O[NH+]=C(N)[C@@H](C)OC)C1=O ZINC000809996857 586529822 /nfs/dbraw/zinc/52/98/22/586529822.db2.gz LWXUUECUQFHGFY-BDAKNGLRSA-N 1 2 241.291 0.307 20 30 BCEDLO CN(C)c1[nH+]cc(CN=Nc2cnccn2)n1C ZINC000811638749 586562225 /nfs/dbraw/zinc/56/22/25/586562225.db2.gz YYHJDZKDQFPPNJ-UHFFFAOYSA-N 1 2 245.290 0.722 20 30 BCEDLO CN(C)c1ncc(C=[NH+]Nc2cnccn2)n1C ZINC000811638749 586562226 /nfs/dbraw/zinc/56/22/26/586562226.db2.gz YYHJDZKDQFPPNJ-UHFFFAOYSA-N 1 2 245.290 0.722 20 30 BCEDLO CC[C@H](O)CNN=C(C)c1cn(C)c(C)[nH+]1 ZINC000811652153 586563490 /nfs/dbraw/zinc/56/34/90/586563490.db2.gz CAZHXOJBBGSTFG-JTQLQIEISA-N 1 2 224.308 0.813 20 30 BCEDLO C=CCNC(=S)N[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000811712898 586566033 /nfs/dbraw/zinc/56/60/33/586566033.db2.gz KTACWTFSEHITKT-MRVPVSSYSA-N 1 2 236.344 0.917 20 30 BCEDLO C=CCNC(=S)N[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000811712898 586566034 /nfs/dbraw/zinc/56/60/34/586566034.db2.gz KTACWTFSEHITKT-MRVPVSSYSA-N 1 2 236.344 0.917 20 30 BCEDLO C#C[C@@H](C)NC(=O)NCC[N@@H+]1CCO[C@H](C)C1 ZINC000812020953 586569527 /nfs/dbraw/zinc/56/95/27/586569527.db2.gz POBJNFIJSWWZTD-GHMZBOCLSA-N 1 2 239.319 0.028 20 30 BCEDLO C#C[C@@H](C)NC(=O)NCC[N@H+]1CCO[C@H](C)C1 ZINC000812020953 586569528 /nfs/dbraw/zinc/56/95/28/586569528.db2.gz POBJNFIJSWWZTD-GHMZBOCLSA-N 1 2 239.319 0.028 20 30 BCEDLO C#CCOCCNC(=O)N1CCn2c[nH+]cc2C1 ZINC000812194490 586570535 /nfs/dbraw/zinc/57/05/35/586570535.db2.gz LFPXLZYWWILNLH-UHFFFAOYSA-N 1 2 248.286 0.058 20 30 BCEDLO C#CCC(CC#C)C(=O)N1CCn2c[nH+]cc2C1 ZINC000812293336 586572943 /nfs/dbraw/zinc/57/29/43/586572943.db2.gz YLSBBNVZAADYSH-UHFFFAOYSA-N 1 2 241.294 0.888 20 30 BCEDLO C=C[C@@H](O)C(=O)OCc1c[nH+]ccc1OC ZINC000814545390 586624317 /nfs/dbraw/zinc/62/43/17/586624317.db2.gz SIJCYYLGEJSDLN-SECBINFHSA-N 1 2 223.228 0.680 20 30 BCEDLO Cn1ncc(C=[NH+]Nc2ccnc(F)c2)c1N ZINC000814902767 586646757 /nfs/dbraw/zinc/64/67/57/586646757.db2.gz UVJRXMBOOFLCTP-UHFFFAOYSA-N 1 2 234.238 0.982 20 30 BCEDLO OCCNN=Cc1ccc(-n2cc[nH+]c2)cc1 ZINC000814942236 586656370 /nfs/dbraw/zinc/65/63/70/586656370.db2.gz PHORJGPNOSARGN-UHFFFAOYSA-N 1 2 230.271 0.788 20 30 BCEDLO Cc1[nH]c[nH+]c1CN=Nc1cnnn1C ZINC000814981548 586663211 /nfs/dbraw/zinc/66/32/11/586663211.db2.gz LPCQTUYEJOPNGT-UHFFFAOYSA-N 1 2 205.225 0.293 20 30 BCEDLO CCS(=O)(=O)CC[N@H+](C)CCOCCC#N ZINC000815076311 586665459 /nfs/dbraw/zinc/66/54/59/586665459.db2.gz BTQUIXBDLVBIJZ-UHFFFAOYSA-N 1 2 248.348 0.283 20 30 BCEDLO CCS(=O)(=O)CC[N@@H+](C)CCOCCC#N ZINC000815076311 586665461 /nfs/dbraw/zinc/66/54/61/586665461.db2.gz BTQUIXBDLVBIJZ-UHFFFAOYSA-N 1 2 248.348 0.283 20 30 BCEDLO C[C@@H](C#N)CN(C)C(=O)Cc1[nH]cc[nH+]1 ZINC000816870452 586769137 /nfs/dbraw/zinc/76/91/37/586769137.db2.gz AKTIBFRKDUCGMP-QMMMGPOBSA-N 1 2 206.249 0.570 20 30 BCEDLO C[C@H](CC#N)N(C)C(=O)Cc1[nH]cc[nH+]1 ZINC000816945173 586772481 /nfs/dbraw/zinc/77/24/81/586772481.db2.gz XULARUBZJSOBPF-MRVPVSSYSA-N 1 2 206.249 0.713 20 30 BCEDLO C#CCNC(=O)C[N@H+]1CCc2c(O)cccc2C1 ZINC000859946431 589071984 /nfs/dbraw/zinc/07/19/84/589071984.db2.gz YIAMMGTTWZFPOY-UHFFFAOYSA-N 1 2 244.294 0.500 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1CCc2c(O)cccc2C1 ZINC000859946431 589071986 /nfs/dbraw/zinc/07/19/86/589071986.db2.gz YIAMMGTTWZFPOY-UHFFFAOYSA-N 1 2 244.294 0.500 20 30 BCEDLO CC(C)CONC[C@@H](O)C[N@H+](C)CCC#N ZINC000819184943 586936819 /nfs/dbraw/zinc/93/68/19/586936819.db2.gz TUUILDVABVPTGA-LLVKDONJSA-N 1 2 229.324 0.370 20 30 BCEDLO CC(C)CONC[C@@H](O)C[N@@H+](C)CCC#N ZINC000819184943 586936820 /nfs/dbraw/zinc/93/68/20/586936820.db2.gz TUUILDVABVPTGA-LLVKDONJSA-N 1 2 229.324 0.370 20 30 BCEDLO CC[C@H](C)CONC[C@@H](O)C[N@H+](C)CCC#N ZINC000819327818 586952203 /nfs/dbraw/zinc/95/22/03/586952203.db2.gz ITRIQOQXZSRELL-NWDGAFQWSA-N 1 2 243.351 0.760 20 30 BCEDLO CC[C@H](C)CONC[C@@H](O)C[N@@H+](C)CCC#N ZINC000819327818 586952204 /nfs/dbraw/zinc/95/22/04/586952204.db2.gz ITRIQOQXZSRELL-NWDGAFQWSA-N 1 2 243.351 0.760 20 30 BCEDLO C[N@H+](CCC#N)C[C@H](O)CNOCC1CC1 ZINC000819329559 586952389 /nfs/dbraw/zinc/95/23/89/586952389.db2.gz IKCRJBOCQMNLRI-LLVKDONJSA-N 1 2 227.308 0.124 20 30 BCEDLO C[N@@H+](CCC#N)C[C@H](O)CNOCC1CC1 ZINC000819329559 586952392 /nfs/dbraw/zinc/95/23/92/586952392.db2.gz IKCRJBOCQMNLRI-LLVKDONJSA-N 1 2 227.308 0.124 20 30 BCEDLO C#CCNC(=O)N[C@@H]1CCn2cc[nH+]c21 ZINC000820209573 587035045 /nfs/dbraw/zinc/03/50/45/587035045.db2.gz XDQLIULCXFQFEV-MRVPVSSYSA-N 1 2 204.233 0.260 20 30 BCEDLO C#CCN(CC#CC)C(=O)[C@@H]1C[C@H]1c1c[nH+]c[nH]1 ZINC000820317973 587043378 /nfs/dbraw/zinc/04/33/78/587043378.db2.gz YDTGOLOVJCSPAT-VXGBXAGGSA-N 1 2 241.294 0.998 20 30 BCEDLO C#CCN(CC#CC)C(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1 ZINC000820317973 587043380 /nfs/dbraw/zinc/04/33/80/587043380.db2.gz YDTGOLOVJCSPAT-VXGBXAGGSA-N 1 2 241.294 0.998 20 30 BCEDLO C#C[C@@H](C)NC(=O)[C@@H]1C[C@H]1c1c[nH+]c[nH]1 ZINC000822082363 587152166 /nfs/dbraw/zinc/15/21/66/587152166.db2.gz LQHYTHMDRGKGIB-IWSPIJDZSA-N 1 2 203.245 0.651 20 30 BCEDLO C#C[C@@H](C)NC(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1 ZINC000822082363 587152167 /nfs/dbraw/zinc/15/21/67/587152167.db2.gz LQHYTHMDRGKGIB-IWSPIJDZSA-N 1 2 203.245 0.651 20 30 BCEDLO CC#CC[C@H](CO)NC(=O)/C=C/c1cn(C)c[nH+]1 ZINC000823728543 587238249 /nfs/dbraw/zinc/23/82/49/587238249.db2.gz OJWGEAYTOJDNPY-NNNHXZLVSA-N 1 2 247.298 0.324 20 30 BCEDLO C#C[C@H]([NH2+]Cc1ccnc(OC)n1)[C@H]1CCCO1 ZINC000824196583 587260142 /nfs/dbraw/zinc/26/01/42/587260142.db2.gz UOFYSQJQULWSSV-NWDGAFQWSA-N 1 2 247.298 0.756 20 30 BCEDLO C#C[C@H]([NH2+]Cc1ccnc(OC)n1)[C@@H]1CCCO1 ZINC000824196584 587260167 /nfs/dbraw/zinc/26/01/67/587260167.db2.gz UOFYSQJQULWSSV-RYUDHWBXSA-N 1 2 247.298 0.756 20 30 BCEDLO CC(C)C#CC(=O)NCC[N@@H+]1CCO[C@@H](C)C1 ZINC000825160209 587307167 /nfs/dbraw/zinc/30/71/67/587307167.db2.gz OXXJZWIUPSONND-LBPRGKRZSA-N 1 2 238.331 0.483 20 30 BCEDLO CC(C)C#CC(=O)NCC[N@H+]1CCO[C@@H](C)C1 ZINC000825160209 587307169 /nfs/dbraw/zinc/30/71/69/587307169.db2.gz OXXJZWIUPSONND-LBPRGKRZSA-N 1 2 238.331 0.483 20 30 BCEDLO CC(C)C#CC(=O)N(C)CC[NH+]1CCOCC1 ZINC000825542885 587324370 /nfs/dbraw/zinc/32/43/70/587324370.db2.gz FERWFLKFLOFSRA-UHFFFAOYSA-N 1 2 238.331 0.436 20 30 BCEDLO N#Cc1cncnc1N[C@H]1CCn2cc[nH+]c21 ZINC000826114711 587350988 /nfs/dbraw/zinc/35/09/88/587350988.db2.gz SFBHWZDXEWMUAR-VIFPVBQESA-N 1 2 226.243 0.524 20 30 BCEDLO N#CC1(NC(=O)Cc2[nH]cc[nH+]2)CCCC1 ZINC000826139835 587351220 /nfs/dbraw/zinc/35/12/20/587351220.db2.gz PVARGSXQOHPXKK-UHFFFAOYSA-N 1 2 218.260 0.905 20 30 BCEDLO C#CC1CCN(C(=O)NCc2c[nH+]cn2C)CC1 ZINC000826817389 587363240 /nfs/dbraw/zinc/36/32/40/587363240.db2.gz YNHNZEPMWSQWED-UHFFFAOYSA-N 1 2 246.314 0.975 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)Cc2cscn2)CC1 ZINC000827519978 587385629 /nfs/dbraw/zinc/38/56/29/587385629.db2.gz XYTRZYYBJHFCEM-UHFFFAOYSA-N 1 2 249.339 0.463 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@@H](C)CC#N)CC1 ZINC000827526278 587386173 /nfs/dbraw/zinc/38/61/73/587386173.db2.gz JLLHLIAOYDOUQU-NSHDSACASA-N 1 2 219.288 0.314 20 30 BCEDLO C#CC(C)(C)NC(=O)[C@@H]1CCc2c[nH+]cn2C1 ZINC000827634641 587393939 /nfs/dbraw/zinc/39/39/39/587393939.db2.gz XCPXVHSEKAGXRX-SNVBAGLBSA-N 1 2 231.299 0.974 20 30 BCEDLO C=CCN1CC[C@@H]([N@H+](C)CC[S@@](C)=O)C1=O ZINC000828457537 587443551 /nfs/dbraw/zinc/44/35/51/587443551.db2.gz ULKAJABBWHBVSI-QLJPJBMISA-N 1 2 244.360 0.084 20 30 BCEDLO C=CCN1CC[C@@H]([N@@H+](C)CC[S@@](C)=O)C1=O ZINC000828457537 587443553 /nfs/dbraw/zinc/44/35/53/587443553.db2.gz ULKAJABBWHBVSI-QLJPJBMISA-N 1 2 244.360 0.084 20 30 BCEDLO C#CCN(CC#CC)C(=O)Cc1[nH]cc[nH+]1 ZINC000828825703 587463743 /nfs/dbraw/zinc/46/37/43/587463743.db2.gz VLNUAAJHXBPLCC-UHFFFAOYSA-N 1 2 215.256 0.437 20 30 BCEDLO C#CC1(F)CN(C(=O)/C=C\c2cn(C)c[nH+]2)C1 ZINC000829324294 587492816 /nfs/dbraw/zinc/49/28/16/587492816.db2.gz HDZVFBXNLJATGK-PLNGDYQASA-N 1 2 233.246 0.617 20 30 BCEDLO C#CCN(CC#C)C(=O)[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000829377353 587494932 /nfs/dbraw/zinc/49/49/32/587494932.db2.gz UKIVPIPWMINTFO-NSHDSACASA-N 1 2 241.294 0.610 20 30 BCEDLO C#CCN(CC#C)C(=O)[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000829377353 587494934 /nfs/dbraw/zinc/49/49/34/587494934.db2.gz UKIVPIPWMINTFO-NSHDSACASA-N 1 2 241.294 0.610 20 30 BCEDLO C#CCN(CC#C)C(=O)Cc1[nH]cc[nH+]1 ZINC000829375972 587495004 /nfs/dbraw/zinc/49/50/04/587495004.db2.gz HCBGZAWFOIWMSA-UHFFFAOYSA-N 1 2 201.229 0.047 20 30 BCEDLO C[N@@H+]1CCn2nc(NC(=O)CCCC#N)cc2C1 ZINC000829405615 587496415 /nfs/dbraw/zinc/49/64/15/587496415.db2.gz IQHZLSGSCBNYHK-UHFFFAOYSA-N 1 2 247.302 0.961 20 30 BCEDLO C[N@H+]1CCn2nc(NC(=O)CCCC#N)cc2C1 ZINC000829405615 587496416 /nfs/dbraw/zinc/49/64/16/587496416.db2.gz IQHZLSGSCBNYHK-UHFFFAOYSA-N 1 2 247.302 0.961 20 30 BCEDLO C=C(C)C[C@@H](CO)NC(=O)/C=C/c1cn(C)c[nH+]1 ZINC000829529403 587502331 /nfs/dbraw/zinc/50/23/31/587502331.db2.gz DFUKQHNFHZVMQX-ITKZLYELSA-N 1 2 249.314 0.877 20 30 BCEDLO CCn1nc(C)c(C[N@@H+]2CC[C@@](O)(CC#N)C2)n1 ZINC000830006429 587532065 /nfs/dbraw/zinc/53/20/65/587532065.db2.gz JMMMTLYXOIKHDH-LBPRGKRZSA-N 1 2 249.318 0.457 20 30 BCEDLO CCn1nc(C)c(C[N@H+]2CC[C@@](O)(CC#N)C2)n1 ZINC000830006429 587532066 /nfs/dbraw/zinc/53/20/66/587532066.db2.gz JMMMTLYXOIKHDH-LBPRGKRZSA-N 1 2 249.318 0.457 20 30 BCEDLO C=C(Cl)C[N@H+]1C[C@H](O)C[C@@H](C(=O)OC)C1 ZINC000830896205 587576012 /nfs/dbraw/zinc/57/60/12/587576012.db2.gz HOJHLRMQGNKCDW-RKDXNWHRSA-N 1 2 233.695 0.595 20 30 BCEDLO C=C(Cl)C[N@@H+]1C[C@H](O)C[C@@H](C(=O)OC)C1 ZINC000830896205 587576013 /nfs/dbraw/zinc/57/60/13/587576013.db2.gz HOJHLRMQGNKCDW-RKDXNWHRSA-N 1 2 233.695 0.595 20 30 BCEDLO C=CC[C@H](CO)NC(=O)Cc1[nH]cc[nH+]1 ZINC000832154317 587647143 /nfs/dbraw/zinc/64/71/43/587647143.db2.gz UQKWATFPVWMLLF-MRVPVSSYSA-N 1 2 209.249 0.005 20 30 BCEDLO C=CCN(CCOC)C(=O)Cc1[nH]cc[nH+]1 ZINC000834355421 587753164 /nfs/dbraw/zinc/75/31/64/587753164.db2.gz DTQUXWAXFPVUMH-UHFFFAOYSA-N 1 2 223.276 0.613 20 30 BCEDLO C=CCN(C(=O)[C@@H](O)c1c[nH+]c[nH]1)C1CC1 ZINC000867202243 587844888 /nfs/dbraw/zinc/84/48/88/587844888.db2.gz TULRHIDHWKTQQH-JTQLQIEISA-N 1 2 221.260 0.620 20 30 BCEDLO C=CCN(C(=O)[C@H](O)c1c[nH+]c[nH]1)C1CC1 ZINC000867202245 587844982 /nfs/dbraw/zinc/84/49/82/587844982.db2.gz TULRHIDHWKTQQH-SNVBAGLBSA-N 1 2 221.260 0.620 20 30 BCEDLO CC#CCON=C(N)C[NH+]1CCSCC1 ZINC000121482931 587911875 /nfs/dbraw/zinc/91/18/75/587911875.db2.gz TTYWXHIADYLYNY-UHFFFAOYSA-N 1 2 227.333 0.347 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@@H+]1CCC2(C1)OCCO2 ZINC000104081279 587932947 /nfs/dbraw/zinc/93/29/47/587932947.db2.gz SARPUZIPBKLGDC-SNVBAGLBSA-N 1 2 240.303 0.126 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@H+]1CCC2(C1)OCCO2 ZINC000104081279 587932948 /nfs/dbraw/zinc/93/29/48/587932948.db2.gz SARPUZIPBKLGDC-SNVBAGLBSA-N 1 2 240.303 0.126 20 30 BCEDLO C=C(C)CN(C)C(=O)/C=C\C[NH+]1CCOCC1 ZINC000867253425 587948417 /nfs/dbraw/zinc/94/84/17/587948417.db2.gz CDGCWBIAWOVKJU-PLNGDYQASA-N 1 2 238.331 0.909 20 30 BCEDLO C=CC[N@@H+](C)CN1CC(F)(F)CC1=O ZINC000841687001 587971788 /nfs/dbraw/zinc/97/17/88/587971788.db2.gz VSTMZUDHKQIFCX-UHFFFAOYSA-N 1 2 204.220 0.929 20 30 BCEDLO C=CC[N@H+](C)CN1CC(F)(F)CC1=O ZINC000841687001 587971790 /nfs/dbraw/zinc/97/17/90/587971790.db2.gz VSTMZUDHKQIFCX-UHFFFAOYSA-N 1 2 204.220 0.929 20 30 BCEDLO C=CCOCCO[NH+]=C(N)[C@@H]1CCCO1 ZINC000842047619 587993092 /nfs/dbraw/zinc/99/30/92/587993092.db2.gz QDQUSJFPKKZVSE-VIFPVBQESA-N 1 2 214.265 0.866 20 30 BCEDLO COc1ncnc(N)c1C=[NH+]NC12CC(C1)C2 ZINC000842545757 588039981 /nfs/dbraw/zinc/03/99/81/588039981.db2.gz MLJILBRHMKXKQF-UHFFFAOYSA-N 1 2 233.275 0.543 20 30 BCEDLO C#CCCO[NH+]=C(N)COC[C@@H]1CCCO1 ZINC000842658386 588049884 /nfs/dbraw/zinc/04/98/84/588049884.db2.gz RPMZITYVGFATRD-JTQLQIEISA-N 1 2 226.276 0.704 20 30 BCEDLO C#CCCNC(=O)[C@@H]1CCc2c[nH+]cn2C1 ZINC000844135479 588169644 /nfs/dbraw/zinc/16/96/44/588169644.db2.gz YJRDMHUKHQHTGA-SNVBAGLBSA-N 1 2 217.272 0.585 20 30 BCEDLO C=CCONC(=O)[C@@H]1CCc2c[nH+]cn2C1 ZINC000844143691 588169975 /nfs/dbraw/zinc/16/99/75/588169975.db2.gz GOCXYIDJCUQLNA-SECBINFHSA-N 1 2 221.260 0.679 20 30 BCEDLO C#C[C@H](C)NC(=O)[C@@H]1CCc2c[nH+]cn2C1 ZINC000844137825 588170309 /nfs/dbraw/zinc/17/03/09/588170309.db2.gz AUPOOGMYWZARSW-VHSXEESVSA-N 1 2 217.272 0.583 20 30 BCEDLO C#CC[N@@H+](CC#CC)C[C@H]1CN(C2CC2)C(=O)O1 ZINC000844300884 588182547 /nfs/dbraw/zinc/18/25/47/588182547.db2.gz QVLRUVVHWLGTAK-ZDUSSCGKSA-N 1 2 246.310 0.928 20 30 BCEDLO C#CC[N@H+](CC#CC)C[C@H]1CN(C2CC2)C(=O)O1 ZINC000844300884 588182549 /nfs/dbraw/zinc/18/25/49/588182549.db2.gz QVLRUVVHWLGTAK-ZDUSSCGKSA-N 1 2 246.310 0.928 20 30 BCEDLO CC(C)[C@H](F)C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000844527172 588200631 /nfs/dbraw/zinc/20/06/31/588200631.db2.gz MFHPVDDPEGHANW-ONGXEEELSA-N 1 2 229.299 0.941 20 30 BCEDLO CO[C@@H](C)CC(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000844527959 588200857 /nfs/dbraw/zinc/20/08/57/588200857.db2.gz DTUCDXSZSCGNHF-GXSJLCMTSA-N 1 2 227.308 0.371 20 30 BCEDLO CCC1(C(=O)N[C@](C)(C#N)C[NH+](C)C)COC1 ZINC000844529403 588200980 /nfs/dbraw/zinc/20/09/80/588200980.db2.gz RJWCXZNAOOIJFP-LLVKDONJSA-N 1 2 239.319 0.373 20 30 BCEDLO CS/C=C\C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000844527869 588201004 /nfs/dbraw/zinc/20/10/04/588201004.db2.gz CSFPIHKKEVGFEB-OMMCCPJFSA-N 1 2 227.333 0.823 20 30 BCEDLO C#CCNC(=O)COC(=O)C[C@@H](C)n1cc[nH+]c1 ZINC000845278637 588225604 /nfs/dbraw/zinc/22/56/04/588225604.db2.gz VXYJEFHBYWAISP-SNVBAGLBSA-N 1 2 249.270 0.127 20 30 BCEDLO C=C(C)CONC(=O)NCc1[nH+]ccn1C ZINC000845596325 588234541 /nfs/dbraw/zinc/23/45/41/588234541.db2.gz SZNHSVAZTPBXTN-UHFFFAOYSA-N 1 2 224.264 0.727 20 30 BCEDLO C=C[C@@H](C)ONC(=O)NCc1[nH+]ccn1C ZINC000845634810 588238924 /nfs/dbraw/zinc/23/89/24/588238924.db2.gz BYIAMQIBIOGRFT-MRVPVSSYSA-N 1 2 224.264 0.725 20 30 BCEDLO C#CCC[C@@H](O)CNC(=O)C[C@H](C)n1cc[nH+]c1 ZINC000846066125 588255408 /nfs/dbraw/zinc/25/54/08/588255408.db2.gz ZDTONQKQPKYHJC-NWDGAFQWSA-N 1 2 249.314 0.725 20 30 BCEDLO C=C(CO)C(=O)NC(C)(C)c1[nH]cc[nH+]1 ZINC000846246381 588262565 /nfs/dbraw/zinc/26/25/65/588262565.db2.gz HGYHSRVJJJYANG-UHFFFAOYSA-N 1 2 209.249 0.310 20 30 BCEDLO C=C(C)CONC(=O)Cc1c[nH+]cn1C ZINC000846535089 588270340 /nfs/dbraw/zinc/27/03/40/588270340.db2.gz OZGCGZWASIRCFY-UHFFFAOYSA-N 1 2 209.249 0.587 20 30 BCEDLO C#C[C@H]1CCCN(C(=O)NCCn2cc[nH+]c2)C1 ZINC000846761347 588286440 /nfs/dbraw/zinc/28/64/40/588286440.db2.gz WMFILAAYQDLNSH-LBPRGKRZSA-N 1 2 246.314 0.938 20 30 BCEDLO C#CC[N@H+](CC#CC)C[C@H]1CN(CC)C(=O)O1 ZINC000846806991 588290079 /nfs/dbraw/zinc/29/00/79/588290079.db2.gz SMPJEYHKXKARPF-LBPRGKRZSA-N 1 2 234.299 0.786 20 30 BCEDLO C#CC[N@@H+](CC#CC)C[C@H]1CN(CC)C(=O)O1 ZINC000846806991 588290080 /nfs/dbraw/zinc/29/00/80/588290080.db2.gz SMPJEYHKXKARPF-LBPRGKRZSA-N 1 2 234.299 0.786 20 30 BCEDLO C#C[C@H]([NH2+][C@H](C)c1nccc(N)n1)[C@@H]1CCCO1 ZINC000846860206 588293821 /nfs/dbraw/zinc/29/38/21/588293821.db2.gz HQUIAIKIQHWYBQ-VWYCJHECSA-N 1 2 246.314 0.890 20 30 BCEDLO C#C[C@H]([NH2+][C@H](C)c1nccc(N)n1)[C@H]1CCCO1 ZINC000846860205 588293828 /nfs/dbraw/zinc/29/38/28/588293828.db2.gz HQUIAIKIQHWYBQ-OUAUKWLOSA-N 1 2 246.314 0.890 20 30 BCEDLO N#Cc1ccc(C[N@H+]2CCCN(C=O)CC2)nc1 ZINC000846913636 588296406 /nfs/dbraw/zinc/29/64/06/588296406.db2.gz DDZKTFQRSAEFOR-UHFFFAOYSA-N 1 2 244.298 0.617 20 30 BCEDLO N#Cc1ccc(C[N@@H+]2CCCN(C=O)CC2)nc1 ZINC000846913636 588296407 /nfs/dbraw/zinc/29/64/07/588296407.db2.gz DDZKTFQRSAEFOR-UHFFFAOYSA-N 1 2 244.298 0.617 20 30 BCEDLO Cc1noc(C[N@@H+](C)CCO[C@@H](C)C#N)n1 ZINC000847088878 588306184 /nfs/dbraw/zinc/30/61/84/588306184.db2.gz ZURHEXKZZDCHPX-QMMMGPOBSA-N 1 2 224.264 0.739 20 30 BCEDLO Cc1noc(C[N@H+](C)CCO[C@@H](C)C#N)n1 ZINC000847088878 588306185 /nfs/dbraw/zinc/30/61/85/588306185.db2.gz ZURHEXKZZDCHPX-QMMMGPOBSA-N 1 2 224.264 0.739 20 30 BCEDLO C#C[C@H](NC(=O)Cc1[nH]cc[nH+]1)C(C)C ZINC000847115856 588306870 /nfs/dbraw/zinc/30/68/70/588306870.db2.gz NKXRIPQKOXDDCK-VIFPVBQESA-N 1 2 205.261 0.726 20 30 BCEDLO C[C@H](Cc1c[nH+]c[nH]1)C(=O)NC1=NO[C@H](C)C1 ZINC000847624480 588319485 /nfs/dbraw/zinc/31/94/85/588319485.db2.gz RKQWFQQSABCJJX-HTQZYQBOSA-N 1 2 236.275 0.827 20 30 BCEDLO C[C@H](Cc1c[nH]c[nH+]1)C(=O)NC1=NO[C@H](C)C1 ZINC000847624480 588319486 /nfs/dbraw/zinc/31/94/86/588319486.db2.gz RKQWFQQSABCJJX-HTQZYQBOSA-N 1 2 236.275 0.827 20 30 BCEDLO C#CCOCCNC(=O)C[NH+]1CC(C)(C)C1 ZINC000847719167 588327243 /nfs/dbraw/zinc/32/72/43/588327243.db2.gz JEBDBQUIAAHXOC-UHFFFAOYSA-N 1 2 224.304 0.094 20 30 BCEDLO C#CCO[C@@H](C)C(=O)NCc1[nH+]ccn1CC ZINC000848174581 588365297 /nfs/dbraw/zinc/36/52/97/588365297.db2.gz OWNVAIAXDNBPBS-JTQLQIEISA-N 1 2 235.287 0.558 20 30 BCEDLO O=C1CCC(=NNCCCn2cc[nH+]c2)CCN1 ZINC000848416195 588381421 /nfs/dbraw/zinc/38/14/21/588381421.db2.gz CBPMUVQXTAJRQG-UHFFFAOYSA-N 1 2 249.318 0.519 20 30 BCEDLO C(=NNCCCn1cc[nH+]c1)c1cc[nH]n1 ZINC000848417563 588382052 /nfs/dbraw/zinc/38/20/52/588382052.db2.gz BHDOKESCWIZAQE-UHFFFAOYSA-N 1 2 218.264 0.620 20 30 BCEDLO Cn1nccc1C=NNCCCn1cc[nH+]c1 ZINC000848418421 588382490 /nfs/dbraw/zinc/38/24/90/588382490.db2.gz KNTPOOPXQJCBSM-UHFFFAOYSA-N 1 2 232.291 0.630 20 30 BCEDLO C(=NNCCCn1cc[nH+]c1)c1ncc[nH]1 ZINC000848418835 588382571 /nfs/dbraw/zinc/38/25/71/588382571.db2.gz VWTNHZIUJTUWGZ-UHFFFAOYSA-N 1 2 218.264 0.620 20 30 BCEDLO C=CCCn1cc(CO[NH+]=C(N)CCO)nn1 ZINC000848511243 588388393 /nfs/dbraw/zinc/38/83/93/588388393.db2.gz LTYVIKBMCBEBPI-UHFFFAOYSA-N 1 2 239.279 0.235 20 30 BCEDLO C=C[C@@](C)(O)c1cn(-c2cc[nH+]c(CO)c2)nn1 ZINC000849149004 588455840 /nfs/dbraw/zinc/45/58/40/588455840.db2.gz BFRHIZIGDRJGBJ-GFCCVEGCSA-N 1 2 246.270 0.548 20 30 BCEDLO C[C@H](CC#N)C(=O)OCC[N@@H+]1CCO[C@H](C)C1 ZINC000849853202 588505378 /nfs/dbraw/zinc/50/53/78/588505378.db2.gz WAJDPEGFJBYASM-GHMZBOCLSA-N 1 2 240.303 0.800 20 30 BCEDLO C[C@H](CC#N)C(=O)OCC[N@H+]1CCO[C@H](C)C1 ZINC000849853202 588505379 /nfs/dbraw/zinc/50/53/79/588505379.db2.gz WAJDPEGFJBYASM-GHMZBOCLSA-N 1 2 240.303 0.800 20 30 BCEDLO C#C[C@H]([NH2+]Cc1nc(C)c[nH]1)[C@@H]1CCCO1 ZINC000850251311 588531950 /nfs/dbraw/zinc/53/19/50/588531950.db2.gz RYUPEQLHVXJLHL-QWRGUYRKSA-N 1 2 219.288 0.989 20 30 BCEDLO C#CCOCC[N@H+]1CC[S@](=O)[C@@H](C)[C@@H]1C ZINC000851778821 588627069 /nfs/dbraw/zinc/62/70/69/588627069.db2.gz JAGPPNDSPNMEMN-PGUXBMHVSA-N 1 2 229.345 0.478 20 30 BCEDLO C#CCOCC[N@@H+]1CC[S@](=O)[C@@H](C)[C@@H]1C ZINC000851778821 588627070 /nfs/dbraw/zinc/62/70/70/588627070.db2.gz JAGPPNDSPNMEMN-PGUXBMHVSA-N 1 2 229.345 0.478 20 30 BCEDLO C#CC[N@@H+](CC)CC(=O)Nc1cnccn1 ZINC000851800038 588630391 /nfs/dbraw/zinc/63/03/91/588630391.db2.gz WLTUZEXTEQBKNO-UHFFFAOYSA-N 1 2 218.260 0.370 20 30 BCEDLO C#CC[N@H+](CC)CC(=O)Nc1cnccn1 ZINC000851800038 588630392 /nfs/dbraw/zinc/63/03/92/588630392.db2.gz WLTUZEXTEQBKNO-UHFFFAOYSA-N 1 2 218.260 0.370 20 30 BCEDLO C[N@H+](CCC#N)C[C@](O)(C(N)=O)c1ccccc1 ZINC000851803691 588631068 /nfs/dbraw/zinc/63/10/68/588631068.db2.gz VYSMICKPRAVKBF-CYBMUJFWSA-N 1 2 247.298 0.205 20 30 BCEDLO C[N@@H+](CCC#N)C[C@](O)(C(N)=O)c1ccccc1 ZINC000851803691 588631069 /nfs/dbraw/zinc/63/10/69/588631069.db2.gz VYSMICKPRAVKBF-CYBMUJFWSA-N 1 2 247.298 0.205 20 30 BCEDLO C#CCOCC[NH2+][C@H](C(=O)OC)C(C)(C)C ZINC000851854811 588635472 /nfs/dbraw/zinc/63/54/72/588635472.db2.gz WKUVENVRFILVLT-SNVBAGLBSA-N 1 2 227.304 0.814 20 30 BCEDLO C#CCOCC[N@@H+](CC)CCS(C)(=O)=O ZINC000851866447 588635831 /nfs/dbraw/zinc/63/58/31/588635831.db2.gz NFKOHTWVFZUPCB-UHFFFAOYSA-N 1 2 233.333 0.003 20 30 BCEDLO C#CCOCC[N@H+](CC)CCS(C)(=O)=O ZINC000851866447 588635832 /nfs/dbraw/zinc/63/58/32/588635832.db2.gz NFKOHTWVFZUPCB-UHFFFAOYSA-N 1 2 233.333 0.003 20 30 BCEDLO C=C(Cl)C[NH2+][C@H](CO)c1cnn(C)c1 ZINC000851933687 588644851 /nfs/dbraw/zinc/64/48/51/588644851.db2.gz TWVTXLZYHBWNTH-SECBINFHSA-N 1 2 215.684 0.796 20 30 BCEDLO C#CCOCC[NH2+][C@H](C(=O)OC)[C@@H](C)CC ZINC000851929421 588644909 /nfs/dbraw/zinc/64/49/09/588644909.db2.gz YWPMYPYUDXLLKL-QWRGUYRKSA-N 1 2 227.304 0.814 20 30 BCEDLO C#CCOCC[NH+]1C[C@H](C)S(=O)[C@@H](C)C1 ZINC000851980559 588651043 /nfs/dbraw/zinc/65/10/43/588651043.db2.gz UNKDKXCPXBMXDX-QWRGUYRKSA-N 1 2 229.345 0.478 20 30 BCEDLO C#C[C@](C)(CC)[NH2+]Cc1cc(=O)n2[nH]ccc2n1 ZINC000852100466 588662910 /nfs/dbraw/zinc/66/29/10/588662910.db2.gz GZSPOGSJOWYSLK-CYBMUJFWSA-N 1 2 244.298 0.914 20 30 BCEDLO C#CCCNC(=O)N[C@H](C)c1[nH+]ccn1C ZINC000852106847 588663979 /nfs/dbraw/zinc/66/39/79/588663979.db2.gz FJZYAMZHVOEXKH-SECBINFHSA-N 1 2 220.276 0.804 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1C[C@H](OC)[C@@H]1CCOC1 ZINC000852163437 588668854 /nfs/dbraw/zinc/66/88/54/588668854.db2.gz ZTYSLQSAXWPJPC-UPJWGTAASA-N 1 2 239.315 0.372 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1C[C@H](OC)[C@@H]1CCOC1 ZINC000852163437 588668855 /nfs/dbraw/zinc/66/88/55/588668855.db2.gz ZTYSLQSAXWPJPC-UPJWGTAASA-N 1 2 239.315 0.372 20 30 BCEDLO C[C@H](C#N)OCC[N@H+](C)Cc1n[nH]c(=O)o1 ZINC000852188095 588671169 /nfs/dbraw/zinc/67/11/69/588671169.db2.gz WJBMJBYEPLMZLR-SSDOTTSWSA-N 1 2 226.236 0.136 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+](C)Cc1n[nH]c(=O)o1 ZINC000852188095 588671170 /nfs/dbraw/zinc/67/11/70/588671170.db2.gz WJBMJBYEPLMZLR-SSDOTTSWSA-N 1 2 226.236 0.136 20 30 BCEDLO C=CC[N@@H+](CCS(=O)(=O)CC)[C@H](C)COC ZINC000852357444 588679854 /nfs/dbraw/zinc/67/98/54/588679854.db2.gz BPGCTISFVPTRFU-LLVKDONJSA-N 1 2 249.376 0.944 20 30 BCEDLO C=CC[N@H+](CCS(=O)(=O)CC)[C@H](C)COC ZINC000852357444 588679855 /nfs/dbraw/zinc/67/98/55/588679855.db2.gz BPGCTISFVPTRFU-LLVKDONJSA-N 1 2 249.376 0.944 20 30 BCEDLO COC(=O)C12CC(C1)C[N@@H+]2CCO[C@H](C)C#N ZINC000852442404 588682735 /nfs/dbraw/zinc/68/27/35/588682735.db2.gz CSVDCJFTBWVSJW-GRZMOONWSA-N 1 2 238.287 0.552 20 30 BCEDLO COC(=O)C12CC(C1)C[N@H+]2CCO[C@H](C)C#N ZINC000852442404 588682736 /nfs/dbraw/zinc/68/27/36/588682736.db2.gz CSVDCJFTBWVSJW-GRZMOONWSA-N 1 2 238.287 0.552 20 30 BCEDLO C#CCOCC[NH2+][C@@](C)(CCF)C(=O)OC ZINC000852578552 588691771 /nfs/dbraw/zinc/69/17/71/588691771.db2.gz PDAVGHXEFVSRRR-NSHDSACASA-N 1 2 231.267 0.517 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1CCc2nccnc2C1 ZINC000852698814 588696631 /nfs/dbraw/zinc/69/66/31/588696631.db2.gz ZRHRKHPRJKFUDD-SNVBAGLBSA-N 1 2 232.287 0.763 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1CCc2nccnc2C1 ZINC000852698814 588696632 /nfs/dbraw/zinc/69/66/32/588696632.db2.gz ZRHRKHPRJKFUDD-SNVBAGLBSA-N 1 2 232.287 0.763 20 30 BCEDLO C#CCC[N@@H+](CCOC)Cc1cn(C)nn1 ZINC000852750632 588697070 /nfs/dbraw/zinc/69/70/70/588697070.db2.gz AOQSWILVXYVNKK-UHFFFAOYSA-N 1 2 222.292 0.287 20 30 BCEDLO C#CCC[N@H+](CCOC)Cc1cn(C)nn1 ZINC000852750632 588697071 /nfs/dbraw/zinc/69/70/71/588697071.db2.gz AOQSWILVXYVNKK-UHFFFAOYSA-N 1 2 222.292 0.287 20 30 BCEDLO C#CCC[N@@H+](CCOC)Cc1cnc[nH]1 ZINC000852748918 588699775 /nfs/dbraw/zinc/69/97/75/588699775.db2.gz LBCXJZCAYHJZNN-UHFFFAOYSA-N 1 2 207.277 0.881 20 30 BCEDLO C#CCC[N@H+](CCOC)Cc1cnc[nH]1 ZINC000852748918 588699776 /nfs/dbraw/zinc/69/97/76/588699776.db2.gz LBCXJZCAYHJZNN-UHFFFAOYSA-N 1 2 207.277 0.881 20 30 BCEDLO CC(C)C#CC(=O)NC[C@@H]1COCC[N@@H+]1C ZINC000862968766 589249603 /nfs/dbraw/zinc/24/96/03/589249603.db2.gz CWYPVPXUPGVHOY-LLVKDONJSA-N 1 2 224.304 0.093 20 30 BCEDLO CC(C)C#CC(=O)NC[C@@H]1COCC[N@H+]1C ZINC000862968766 589249604 /nfs/dbraw/zinc/24/96/04/589249604.db2.gz CWYPVPXUPGVHOY-LLVKDONJSA-N 1 2 224.304 0.093 20 30 BCEDLO CN(C)c1cc(F)c(C=[NH+]NCCO)cc1F ZINC000863115678 589259126 /nfs/dbraw/zinc/25/91/26/589259126.db2.gz UYEPZEPJCRBRBP-UHFFFAOYSA-N 1 2 243.257 0.947 20 30 BCEDLO O=C1OCCN1N=Cc1c[nH+]c2n1CCC2 ZINC000863161684 589265565 /nfs/dbraw/zinc/26/55/65/589265565.db2.gz UNQAHAKCNFYARO-UHFFFAOYSA-N 1 2 220.232 0.615 20 30 BCEDLO CCC(=[NH+]NC1=NCC(=O)N1)c1cccc(N)c1 ZINC000863177610 589268477 /nfs/dbraw/zinc/26/84/77/589268477.db2.gz RUYWJGHBFWZKOD-UHFFFAOYSA-N 1 2 245.286 0.458 20 30 BCEDLO C#CC[C@H](CCOC)[NH2+][C@H](C(=O)OC)C1CC1 ZINC000863391886 589285903 /nfs/dbraw/zinc/28/59/03/589285903.db2.gz YICXFYQUBQTZHN-NEPJUHHUSA-N 1 2 239.315 0.956 20 30 BCEDLO C#CC[C@H](CCOC)[NH2+][C@@H](CC)C(=O)OC ZINC000863390022 589286004 /nfs/dbraw/zinc/28/60/04/589286004.db2.gz GDHWJXBUQBDKJN-MNOVXSKESA-N 1 2 227.304 0.956 20 30 BCEDLO CON(C)C(=O)[C@@H](C)[NH2+]C[C@@H](C#N)CCC#N ZINC000863587568 589302156 /nfs/dbraw/zinc/30/21/56/589302156.db2.gz ZAYYZWAJBFLXTH-NXEZZACHSA-N 1 2 238.291 0.428 20 30 BCEDLO CCN(C[C@H](C)C#N)C(=O)[C@@H](O)c1c[nH+]c[nH]1 ZINC000864905014 589400621 /nfs/dbraw/zinc/40/06/21/589400621.db2.gz UKRVBNNLVHFFDP-SCZZXKLOSA-N 1 2 236.275 0.451 20 30 BCEDLO CC(C)N(CCC#N)C(=O)[C@H](O)c1c[nH+]c[nH]1 ZINC000865081948 589407793 /nfs/dbraw/zinc/40/77/93/589407793.db2.gz NPRKGCXSIARYGF-SNVBAGLBSA-N 1 2 236.275 0.594 20 30 BCEDLO C[C@H](CC#N)N(C)C(=O)[C@@H](O)c1c[nH+]c[nH]1 ZINC000865164454 589412502 /nfs/dbraw/zinc/41/25/02/589412502.db2.gz FMKWRRSXVSGBNR-APPZFPTMSA-N 1 2 222.248 0.204 20 30 BCEDLO C=C1CCN(C(=O)[C@@H](O)c2c[nH+]c[nH]2)CC1 ZINC000865177944 589412998 /nfs/dbraw/zinc/41/29/98/589412998.db2.gz NYFRNZVZRLPUFH-JTQLQIEISA-N 1 2 221.260 0.622 20 30 BCEDLO C#C[C@H]([NH2+]Cc1cn(CCC)nn1)[C@H]1CCCO1 ZINC000865532114 589443515 /nfs/dbraw/zinc/44/35/15/589443515.db2.gz SLXUVBNKTBTXNL-QWHCGFSZSA-N 1 2 248.330 0.959 20 30 BCEDLO C=CC1CCN(C(=O)[C@@H](O)c2c[nH+]c[nH]2)CC1 ZINC000865699625 589457142 /nfs/dbraw/zinc/45/71/42/589457142.db2.gz XJQLLQZMDHTQNE-NSHDSACASA-N 1 2 235.287 0.868 20 30 BCEDLO C=CC1CCN(C(=O)[C@H](O)c2c[nH+]c[nH]2)CC1 ZINC000865699624 589457250 /nfs/dbraw/zinc/45/72/50/589457250.db2.gz XJQLLQZMDHTQNE-LLVKDONJSA-N 1 2 235.287 0.868 20 30 BCEDLO C[C@@H](O)c1ccc(N2CC[C@](O)(CC#N)C2)[nH+]c1 ZINC000865899346 589467675 /nfs/dbraw/zinc/46/76/75/589467675.db2.gz AGPBHGKJWWXSGT-ZWNOBZJWSA-N 1 2 247.298 0.990 20 30 BCEDLO N#CCN(C(=O)[C@@H](O)c1c[nH+]c[nH]1)C1CCCC1 ZINC000865985190 589471229 /nfs/dbraw/zinc/47/12/29/589471229.db2.gz LWAFXURKADQAEO-NSHDSACASA-N 1 2 248.286 0.738 20 30 BCEDLO C#CCSCC(=O)OCCn1cc[nH+]c1 ZINC000885898805 589478314 /nfs/dbraw/zinc/47/83/14/589478314.db2.gz YAXDTJGQCUDKPX-UHFFFAOYSA-N 1 2 224.285 0.793 20 30 BCEDLO C#CC[C@@H]1CCCN(C(=O)[C@H](O)c2c[nH+]c[nH]2)C1 ZINC000869073276 589585613 /nfs/dbraw/zinc/58/56/13/589585613.db2.gz GPYFOHAQNRXFLY-ZYHUDNBSSA-N 1 2 247.298 0.705 20 30 BCEDLO COCC#CCO[NH+]=C(N)COC1CCC1 ZINC000871774943 589814226 /nfs/dbraw/zinc/81/42/26/589814226.db2.gz IFSLOSQHZOKLTE-UHFFFAOYSA-N 1 2 226.276 0.704 20 30 BCEDLO C=C[C@H](O)C(=O)N1CCN(C)c2[nH+]cccc2C1 ZINC000872311126 589909361 /nfs/dbraw/zinc/90/93/61/589909361.db2.gz AGSQJMQAZMVNBX-NSHDSACASA-N 1 2 247.298 0.407 20 30 BCEDLO Cc1cc(=O)nc(NN=C2CC[N@@H+](C)[C@@H]2C)[nH]1 ZINC000872324071 589912113 /nfs/dbraw/zinc/91/21/13/589912113.db2.gz KFPGRVFNPJDADI-MRVPVSSYSA-N 1 2 235.291 0.983 20 30 BCEDLO Cc1cc(=O)nc(NN=C2CC[N@H+](C)[C@@H]2C)[nH]1 ZINC000872324071 589912114 /nfs/dbraw/zinc/91/21/14/589912114.db2.gz KFPGRVFNPJDADI-MRVPVSSYSA-N 1 2 235.291 0.983 20 30 BCEDLO Cc1cc(=O)[nH]c(N=NC2CC[N@H+](C)[C@@H]2C)n1 ZINC000872324071 589912115 /nfs/dbraw/zinc/91/21/15/589912115.db2.gz KFPGRVFNPJDADI-MRVPVSSYSA-N 1 2 235.291 0.983 20 30 BCEDLO Cc1cc(=O)[nH]c(N=NC2CC[N@@H+](C)[C@@H]2C)n1 ZINC000872324071 589912116 /nfs/dbraw/zinc/91/21/16/589912116.db2.gz KFPGRVFNPJDADI-MRVPVSSYSA-N 1 2 235.291 0.983 20 30 BCEDLO Cc1nnc(N=NC(C)c2cn(C)c[nH+]2)n1C ZINC000872390128 589931240 /nfs/dbraw/zinc/93/12/40/589931240.db2.gz BYLYRGIBFHRWQF-UHFFFAOYSA-N 1 2 233.279 0.693 20 30 BCEDLO C#CCCCNC(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000875318521 590162601 /nfs/dbraw/zinc/16/26/01/590162601.db2.gz RLQPDCNNRGKNKH-JTQLQIEISA-N 1 2 232.287 0.520 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)[C@H]1COCC[N@H+]1CC ZINC000875624900 590166632 /nfs/dbraw/zinc/16/66/32/590166632.db2.gz VDVFLPNLDZFVFT-WDEREUQCSA-N 1 2 224.304 0.187 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)[C@H]1COCC[N@@H+]1CC ZINC000875624900 590166633 /nfs/dbraw/zinc/16/66/33/590166633.db2.gz VDVFLPNLDZFVFT-WDEREUQCSA-N 1 2 224.304 0.187 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)c1coc(C#N)c1 ZINC000875704867 590169204 /nfs/dbraw/zinc/16/92/04/590169204.db2.gz JHDWQQGXMXRBRU-LBPRGKRZSA-N 1 2 246.270 0.725 20 30 BCEDLO C#C[C@@H](C)NC(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000875720440 590169457 /nfs/dbraw/zinc/16/94/57/590169457.db2.gz NBJMTOSWFZBNOK-RKDXNWHRSA-N 1 2 218.260 0.129 20 30 BCEDLO C#CC[N@@H+](CC)Cc1ccc(S(N)(=O)=O)o1 ZINC000876638703 590225326 /nfs/dbraw/zinc/22/53/26/590225326.db2.gz GODHQNDRUQQHJF-UHFFFAOYSA-N 1 2 242.300 0.382 20 30 BCEDLO C#CC[N@H+](CC)Cc1ccc(S(N)(=O)=O)o1 ZINC000876638703 590225327 /nfs/dbraw/zinc/22/53/27/590225327.db2.gz GODHQNDRUQQHJF-UHFFFAOYSA-N 1 2 242.300 0.382 20 30 BCEDLO C=CCS(=O)(=O)CC[NH2+]Cc1ncc(C)o1 ZINC000877195624 590299444 /nfs/dbraw/zinc/29/94/44/590299444.db2.gz KKHBQZBZECRQAB-UHFFFAOYSA-N 1 2 244.316 0.673 20 30 BCEDLO C#C[C@H](C)[N@H+](C)Cc1cn(C[C@H]2CCCO2)nn1 ZINC000877480032 590336959 /nfs/dbraw/zinc/33/69/59/590336959.db2.gz ILGPJRIQVKKQHK-WCQYABFASA-N 1 2 248.330 0.911 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)Cc1cn(C[C@H]2CCCO2)nn1 ZINC000877480032 590336960 /nfs/dbraw/zinc/33/69/60/590336960.db2.gz ILGPJRIQVKKQHK-WCQYABFASA-N 1 2 248.330 0.911 20 30 BCEDLO C#C[C@H](C)[N@H+](C)Cc1cn(C[C@@H]2CCOC2)nn1 ZINC000877479521 590337080 /nfs/dbraw/zinc/33/70/80/590337080.db2.gz DLALAPXHMZJALC-RYUDHWBXSA-N 1 2 248.330 0.768 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)Cc1cn(C[C@@H]2CCOC2)nn1 ZINC000877479521 590337083 /nfs/dbraw/zinc/33/70/83/590337083.db2.gz DLALAPXHMZJALC-RYUDHWBXSA-N 1 2 248.330 0.768 20 30 BCEDLO Cc1nonc1C[NH2+]Cc1cccc(C#N)n1 ZINC000877528075 590348750 /nfs/dbraw/zinc/34/87/50/590348750.db2.gz ZLOUBZXRPGRISZ-UHFFFAOYSA-N 1 2 229.243 0.935 20 30 BCEDLO C#CC[C@H]([NH2+]CCC1CCOCC1)C(=O)OC ZINC000877582712 590367005 /nfs/dbraw/zinc/36/70/05/590367005.db2.gz FTGLWXXYCCTNIC-LBPRGKRZSA-N 1 2 239.315 0.958 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1Cc1ccc(=O)[nH]c1 ZINC000877586066 590367426 /nfs/dbraw/zinc/36/74/26/590367426.db2.gz REMLNDGAQBDPMO-NSHDSACASA-N 1 2 218.256 0.621 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1Cc1ccc(=O)[nH]c1 ZINC000877586066 590367428 /nfs/dbraw/zinc/36/74/28/590367428.db2.gz REMLNDGAQBDPMO-NSHDSACASA-N 1 2 218.256 0.621 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CCC[C@H]1CCO1 ZINC000877585526 590367560 /nfs/dbraw/zinc/36/75/60/590367560.db2.gz IUSGVXITIXICBY-RYUDHWBXSA-N 1 2 209.289 0.890 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CCC[C@H]1CCO1 ZINC000877585526 590367563 /nfs/dbraw/zinc/36/75/63/590367563.db2.gz IUSGVXITIXICBY-RYUDHWBXSA-N 1 2 209.289 0.890 20 30 BCEDLO CCn1ncc(C[NH2+]Cc2cccc(C#N)n2)n1 ZINC000877647933 590383771 /nfs/dbraw/zinc/38/37/71/590383771.db2.gz JUCPCRFMUCTXBJ-UHFFFAOYSA-N 1 2 242.286 0.854 20 30 BCEDLO COC(=O)C1(O)C[NH+](C[C@@H](C)CCC#N)C1 ZINC000877771197 590422654 /nfs/dbraw/zinc/42/26/54/590422654.db2.gz RGRQRYOXXMNCEH-VIFPVBQESA-N 1 2 226.276 0.146 20 30 BCEDLO N#CCNC(=O)c1ccc(-n2cc[nH+]c2)nc1 ZINC000126774084 590442840 /nfs/dbraw/zinc/44/28/40/590442840.db2.gz IYUOBTKKNQRLMT-UHFFFAOYSA-N 1 2 227.227 0.521 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@H+](C)Cc1cnn(C)c1 ZINC000877904307 590444367 /nfs/dbraw/zinc/44/43/67/590444367.db2.gz OZNNXZAMDFVWED-LLVKDONJSA-N 1 2 237.303 0.970 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@@H+](C)Cc1cnn(C)c1 ZINC000877904307 590444368 /nfs/dbraw/zinc/44/43/68/590444368.db2.gz OZNNXZAMDFVWED-LLVKDONJSA-N 1 2 237.303 0.970 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@H+](CC)CC(=O)NC ZINC000877985916 590465482 /nfs/dbraw/zinc/46/54/82/590465482.db2.gz BRCBHCMBJZWBHB-SECBINFHSA-N 1 2 228.292 0.172 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@@H+](CC)CC(=O)NC ZINC000877985916 590465484 /nfs/dbraw/zinc/46/54/84/590465484.db2.gz BRCBHCMBJZWBHB-SECBINFHSA-N 1 2 228.292 0.172 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@@H+]1CCC2(C1)OCCO2 ZINC000878236645 590527148 /nfs/dbraw/zinc/52/71/48/590527148.db2.gz KEVRLSWBQCAWFL-JTQLQIEISA-N 1 2 241.287 0.553 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@H+]1CCC2(C1)OCCO2 ZINC000878236645 590527150 /nfs/dbraw/zinc/52/71/50/590527150.db2.gz KEVRLSWBQCAWFL-JTQLQIEISA-N 1 2 241.287 0.553 20 30 BCEDLO Cn1nnnc1CC[N@@H+]1CCC[C@](C)(C#N)C1 ZINC000878406567 590561299 /nfs/dbraw/zinc/56/12/99/590561299.db2.gz YIKPZHZNRPJBEL-LLVKDONJSA-N 1 2 234.307 0.378 20 30 BCEDLO Cn1nnnc1CC[N@H+]1CCC[C@](C)(C#N)C1 ZINC000878406567 590561302 /nfs/dbraw/zinc/56/13/02/590561302.db2.gz YIKPZHZNRPJBEL-LLVKDONJSA-N 1 2 234.307 0.378 20 30 BCEDLO C=CC[C@H]([NH2+][C@H](CO)C1CC1)C(=O)OC ZINC000878419025 590563786 /nfs/dbraw/zinc/56/37/86/590563786.db2.gz CYBIGDJNAKXCOW-VHSXEESVSA-N 1 2 213.277 0.465 20 30 BCEDLO C=CC[C@@H]([NH2+][C@H](C)COC)C(=O)OC ZINC000878562443 590592634 /nfs/dbraw/zinc/59/26/34/590592634.db2.gz YDYCMDCIKMEKDT-RKDXNWHRSA-N 1 2 201.266 0.729 20 30 BCEDLO C[C@]1([NH2+]CC2(CC#N)CC2)CCOC1=O ZINC000878631591 590597671 /nfs/dbraw/zinc/59/76/71/590597671.db2.gz ITVXFLGCNPJGHJ-JTQLQIEISA-N 1 2 208.261 0.975 20 30 BCEDLO C=CC[C@H](C(=O)OC)N(C)Cc1c[nH+]c[nH]1 ZINC000878884454 590640097 /nfs/dbraw/zinc/64/00/97/590640097.db2.gz DFPJMEMMQXIOGP-SNVBAGLBSA-N 1 2 223.276 0.959 20 30 BCEDLO C=CC[C@H](C(=O)OC)N(C)Cc1c[nH]c[nH+]1 ZINC000878884454 590640103 /nfs/dbraw/zinc/64/01/03/590640103.db2.gz DFPJMEMMQXIOGP-SNVBAGLBSA-N 1 2 223.276 0.959 20 30 BCEDLO C#CCN(Cc1c[nH+]c[nH]1)C1CSC1 ZINC000878909066 590645365 /nfs/dbraw/zinc/64/53/65/590645365.db2.gz JJSQEKBWPHHNBL-UHFFFAOYSA-N 1 2 207.302 0.960 20 30 BCEDLO C#CC[N@@H+](CC(=O)NCC)C1CSC1 ZINC000878913323 590649194 /nfs/dbraw/zinc/64/91/94/590649194.db2.gz JWSSEFQUDZDSNM-UHFFFAOYSA-N 1 2 212.318 0.173 20 30 BCEDLO C#CC[N@H+](CC(=O)NCC)C1CSC1 ZINC000878913323 590649195 /nfs/dbraw/zinc/64/91/95/590649195.db2.gz JWSSEFQUDZDSNM-UHFFFAOYSA-N 1 2 212.318 0.173 20 30 BCEDLO C#CC[N@H+]1C[C@@H](OC)C[C@@]1(C)C(=O)OC ZINC000879153616 590705076 /nfs/dbraw/zinc/70/50/76/590705076.db2.gz IDTMZRWKVQVFRB-ONGXEEELSA-N 1 2 211.261 0.272 20 30 BCEDLO C#CC[N@@H+]1C[C@@H](OC)C[C@@]1(C)C(=O)OC ZINC000879153616 590705077 /nfs/dbraw/zinc/70/50/77/590705077.db2.gz IDTMZRWKVQVFRB-ONGXEEELSA-N 1 2 211.261 0.272 20 30 BCEDLO C[N@H+](CC1OCCO1)[C@H]1CCC[C@@H]1C#N ZINC000879312001 590736418 /nfs/dbraw/zinc/73/64/18/590736418.db2.gz ZXKUCVDNUKPBSU-ZJUUUORDSA-N 1 2 210.277 0.983 20 30 BCEDLO C[N@@H+](CC1OCCO1)[C@H]1CCC[C@@H]1C#N ZINC000879312001 590736421 /nfs/dbraw/zinc/73/64/21/590736421.db2.gz ZXKUCVDNUKPBSU-ZJUUUORDSA-N 1 2 210.277 0.983 20 30 BCEDLO COC(=O)CC[N@H+](CC#N)C[C@@H]1CCO[C@@H]1C ZINC000879471868 590775505 /nfs/dbraw/zinc/77/55/05/590775505.db2.gz IHUGNWLKXXPSNU-MNOVXSKESA-N 1 2 240.303 0.800 20 30 BCEDLO COC(=O)CC[N@@H+](CC#N)C[C@@H]1CCO[C@@H]1C ZINC000879471868 590775506 /nfs/dbraw/zinc/77/55/06/590775506.db2.gz IHUGNWLKXXPSNU-MNOVXSKESA-N 1 2 240.303 0.800 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1C[C@H](O)CC(C)(C)C1 ZINC000879624028 590825738 /nfs/dbraw/zinc/82/57/38/590825738.db2.gz KVBZJIYZDLQQIE-ZJUUUORDSA-N 1 2 227.304 0.807 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1C[C@H](O)CC(C)(C)C1 ZINC000879624028 590825740 /nfs/dbraw/zinc/82/57/40/590825740.db2.gz KVBZJIYZDLQQIE-ZJUUUORDSA-N 1 2 227.304 0.807 20 30 BCEDLO C#CC[N@H+]1CC[C@@](C)(NC(=O)C(F)(F)F)C1 ZINC000879764069 590865499 /nfs/dbraw/zinc/86/54/99/590865499.db2.gz SEQCGSLANMTLRD-SECBINFHSA-N 1 2 234.221 0.763 20 30 BCEDLO C#CC[N@@H+]1CC[C@@](C)(NC(=O)C(F)(F)F)C1 ZINC000879764069 590865504 /nfs/dbraw/zinc/86/55/04/590865504.db2.gz SEQCGSLANMTLRD-SECBINFHSA-N 1 2 234.221 0.763 20 30 BCEDLO C[C@@H](CCC#N)[NH+]1CCN([S@](C)(=N)=O)CC1 ZINC000879948228 590895398 /nfs/dbraw/zinc/89/53/98/590895398.db2.gz KBXUUMWIVZTAJH-QFYYESIMSA-N 1 2 244.364 0.888 20 30 BCEDLO C#CCOCC[NH2+][C@H](CC1CC1)C(=O)OCC ZINC000879980161 590902028 /nfs/dbraw/zinc/90/20/28/590902028.db2.gz GJZFHUSFHMAIKH-GFCCVEGCSA-N 1 2 239.315 0.958 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@H]2C[C@H]2C)CC1 ZINC000128392132 591017675 /nfs/dbraw/zinc/01/76/75/591017675.db2.gz BZQFFXPKHOAHDY-MNOVXSKESA-N 1 2 206.289 0.420 20 30 BCEDLO C[C@](C#N)(NC(=O)C[N@@H+]1CC=C[C@@H]1CO)C1CC1 ZINC000880483115 591056093 /nfs/dbraw/zinc/05/60/93/591056093.db2.gz BBUOGTHYSNMREO-DGCLKSJQSA-N 1 2 249.314 0.028 20 30 BCEDLO C[C@](C#N)(NC(=O)C[N@H+]1CC=C[C@@H]1CO)C1CC1 ZINC000880483115 591056099 /nfs/dbraw/zinc/05/60/99/591056099.db2.gz BBUOGTHYSNMREO-DGCLKSJQSA-N 1 2 249.314 0.028 20 30 BCEDLO C#CCC1(O)CC[NH+](Cc2nonc2C)CC1 ZINC000880480984 591056114 /nfs/dbraw/zinc/05/61/14/591056114.db2.gz JRKQCXADGLRPJM-UHFFFAOYSA-N 1 2 235.287 0.728 20 30 BCEDLO C#CCC1(O)CC[NH+](Cc2ncccn2)CC1 ZINC000880483406 591057030 /nfs/dbraw/zinc/05/70/30/591057030.db2.gz BNBAQFZPRUSHIN-UHFFFAOYSA-N 1 2 231.299 0.827 20 30 BCEDLO C=C(Cl)C[N@@H+]1CC[C@](O)(C(=O)OC)C1 ZINC000880559917 591092938 /nfs/dbraw/zinc/09/29/38/591092938.db2.gz TTZCDCOLABHTBL-SECBINFHSA-N 1 2 219.668 0.349 20 30 BCEDLO C=C(Cl)C[N@H+]1CC[C@](O)(C(=O)OC)C1 ZINC000880559917 591092931 /nfs/dbraw/zinc/09/29/31/591092931.db2.gz TTZCDCOLABHTBL-SECBINFHSA-N 1 2 219.668 0.349 20 30 BCEDLO COCC#CC[N@@H+]1CCc2ncncc2C1 ZINC000880597270 591106413 /nfs/dbraw/zinc/10/64/13/591106413.db2.gz QSEXZEJURYOTMW-UHFFFAOYSA-N 1 2 217.272 0.485 20 30 BCEDLO COCC#CC[N@H+]1CCc2ncncc2C1 ZINC000880597270 591106414 /nfs/dbraw/zinc/10/64/14/591106414.db2.gz QSEXZEJURYOTMW-UHFFFAOYSA-N 1 2 217.272 0.485 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1CCc2ncncc2C1 ZINC000880599109 591108271 /nfs/dbraw/zinc/10/82/71/591108271.db2.gz FABPMADCSJBTSS-SNVBAGLBSA-N 1 2 232.287 0.763 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1CCc2ncncc2C1 ZINC000880599109 591108272 /nfs/dbraw/zinc/10/82/72/591108272.db2.gz FABPMADCSJBTSS-SNVBAGLBSA-N 1 2 232.287 0.763 20 30 BCEDLO C#C[C@H](C)NC(=O)Nc1cc2n(n1)CC[N@H+](C)C2 ZINC000880819708 591144039 /nfs/dbraw/zinc/14/40/39/591144039.db2.gz GQOYDCMOYMCFMM-VIFPVBQESA-N 1 2 247.302 0.472 20 30 BCEDLO C#C[C@H](C)NC(=O)Nc1cc2n(n1)CC[N@@H+](C)C2 ZINC000880819708 591144042 /nfs/dbraw/zinc/14/40/42/591144042.db2.gz GQOYDCMOYMCFMM-VIFPVBQESA-N 1 2 247.302 0.472 20 30 BCEDLO C#CC1(F)CN(C(=O)[C@H]2CCn3cc[nH+]c3C2)C1 ZINC000881938790 591280398 /nfs/dbraw/zinc/28/03/98/591280398.db2.gz XTMZPAXYARZRBW-JTQLQIEISA-N 1 2 247.273 0.629 20 30 BCEDLO C#CC1(F)CN(C(=O)[C@@H]2CCn3cc[nH+]c3C2)C1 ZINC000881938791 591280535 /nfs/dbraw/zinc/28/05/35/591280535.db2.gz XTMZPAXYARZRBW-SNVBAGLBSA-N 1 2 247.273 0.629 20 30 BCEDLO C#C[C@H](CC)NS(=O)(=O)CCn1cc[nH+]c1 ZINC000882133491 591303565 /nfs/dbraw/zinc/30/35/65/591303565.db2.gz RMLUNCDVDFNBSB-SNVBAGLBSA-N 1 2 241.316 0.214 20 30 BCEDLO Cc1nc(C#N)cc(N2CCc3[nH+]c[nH]c3C2)n1 ZINC000882382678 591340294 /nfs/dbraw/zinc/34/02/94/591340294.db2.gz WNBPDLNGUDSBSZ-UHFFFAOYSA-N 1 2 240.270 0.943 20 30 BCEDLO C#CC1(F)CN(c2[nH+]cnc3c2cnn3C)C1 ZINC000882886539 591464261 /nfs/dbraw/zinc/46/42/61/591464261.db2.gz ZFJQPJKLRSKQEG-UHFFFAOYSA-N 1 2 231.234 0.525 20 30 BCEDLO N#Cc1ccc(OCCO[NH+]=C(N)CO)cc1 ZINC000883009989 591504252 /nfs/dbraw/zinc/50/42/52/591504252.db2.gz AVOGAJIKQPFZAW-UHFFFAOYSA-N 1 2 235.243 0.428 20 30 BCEDLO C#CCOCCn1cc[nH+]c1CN1CCOCC1 ZINC000883002409 591504683 /nfs/dbraw/zinc/50/46/83/591504683.db2.gz FQRLYGMTMADRFP-UHFFFAOYSA-N 1 2 249.314 0.365 20 30 BCEDLO C#CCCn1cc[nH+]c1CN1CCOCC1 ZINC000883003040 591505024 /nfs/dbraw/zinc/50/50/24/591505024.db2.gz XCGXDEYCMQTILL-UHFFFAOYSA-N 1 2 219.288 0.739 20 30 BCEDLO C=CCN(CC=C)C(=O)[C@H](C)O[NH+]=C(N)CO ZINC000883010881 591511193 /nfs/dbraw/zinc/51/11/93/591511193.db2.gz CZUOOEJUVQEHEZ-VIFPVBQESA-N 1 2 241.291 0.066 20 30 BCEDLO N#Cc1ccc(OCCCO[NH+]=C(N)CO)cc1 ZINC000883011113 591511485 /nfs/dbraw/zinc/51/14/85/591511485.db2.gz KHGWSSIJRAQKIS-UHFFFAOYSA-N 1 2 249.270 0.818 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)CO[C@@H](C)CC)CC1 ZINC000133050471 591760927 /nfs/dbraw/zinc/76/09/27/591760927.db2.gz ANVRYGFGRTZSTR-LBPRGKRZSA-N 1 2 238.331 0.579 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)N[C@@H](C)CCC ZINC000884047586 591825937 /nfs/dbraw/zinc/82/59/37/591825937.db2.gz BFLZVHLYZFATHJ-UWVGGRQHSA-N 1 2 242.319 0.738 20 30 BCEDLO C[C@@H]1C[N@H+](CCOC(=O)C(C)(C)C#N)CCO1 ZINC000800140906 591827121 /nfs/dbraw/zinc/82/71/21/591827121.db2.gz XYGBWMBFUXXVCT-SNVBAGLBSA-N 1 2 240.303 0.800 20 30 BCEDLO C[C@@H]1C[N@@H+](CCOC(=O)C(C)(C)C#N)CCO1 ZINC000800140906 591827123 /nfs/dbraw/zinc/82/71/23/591827123.db2.gz XYGBWMBFUXXVCT-SNVBAGLBSA-N 1 2 240.303 0.800 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)N[C@@H](C)C=C ZINC000884141835 591860208 /nfs/dbraw/zinc/86/02/08/591860208.db2.gz KFZWYURWLSTFNR-IUCAKERBSA-N 1 2 226.276 0.124 20 30 BCEDLO C#CC[N@H+]1CCC[C@H](NS(=O)(=O)CCC)C1 ZINC000885511241 592082110 /nfs/dbraw/zinc/08/21/10/592082110.db2.gz DDCKKCWYZIKOFW-NSHDSACASA-N 1 2 244.360 0.413 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H](NS(=O)(=O)CCC)C1 ZINC000885511241 592082111 /nfs/dbraw/zinc/08/21/11/592082111.db2.gz DDCKKCWYZIKOFW-NSHDSACASA-N 1 2 244.360 0.413 20 30 BCEDLO C=CCNC(=O)C[NH2+][C@H](C)c1ncco1 ZINC000886528563 592246964 /nfs/dbraw/zinc/24/69/64/592246964.db2.gz OFBHUFKQBDOUBG-MRVPVSSYSA-N 1 2 209.249 0.627 20 30 BCEDLO C#CC[NH+]1CCN(c2nc(C)cc(=O)[nH]2)CC1 ZINC000886653952 592290085 /nfs/dbraw/zinc/29/00/85/592290085.db2.gz ITPNTLSXPMEMGY-UHFFFAOYSA-N 1 2 232.287 0.246 20 30 BCEDLO C#CCC1([NH2+]CC(=O)OCC)CCOCC1 ZINC000887121887 592446319 /nfs/dbraw/zinc/44/63/19/592446319.db2.gz ADZOXWOMDHQXPP-UHFFFAOYSA-N 1 2 225.288 0.712 20 30 BCEDLO C[C@@]1(C#N)CN(C(=O)Cn2cc[nH+]c2)CCO1 ZINC000887676657 592540360 /nfs/dbraw/zinc/54/03/60/592540360.db2.gz IEGYVQAOBBDXAQ-LLVKDONJSA-N 1 2 234.259 0.024 20 30 BCEDLO C=CC[N@@H+]1C[C@H](NC(=O)c2cnn[nH]2)C(C)(C)C1 ZINC000974796663 634406374 /nfs/dbraw/zinc/40/63/74/634406374.db2.gz YTBQGGJHYBTUAG-JTQLQIEISA-N 1 2 249.318 0.431 20 30 BCEDLO C=CC[N@H+]1C[C@H](NC(=O)c2cnn[nH]2)C(C)(C)C1 ZINC000974796663 634406382 /nfs/dbraw/zinc/40/63/82/634406382.db2.gz YTBQGGJHYBTUAG-JTQLQIEISA-N 1 2 249.318 0.431 20 30 BCEDLO CC#CC[N@@H+]1CCCN(C(=O)C(F)F)CC1 ZINC000980595834 635240657 /nfs/dbraw/zinc/24/06/57/635240657.db2.gz BHTPISNNETWWEM-UHFFFAOYSA-N 1 2 230.258 0.809 20 30 BCEDLO CC#CC[N@H+]1CCCN(C(=O)C(F)F)CC1 ZINC000980595834 635240666 /nfs/dbraw/zinc/24/06/66/635240666.db2.gz BHTPISNNETWWEM-UHFFFAOYSA-N 1 2 230.258 0.809 20 30 BCEDLO CC#CC[N@@H+]1CCC[C@@H](NC(=O)C(F)F)C1 ZINC001006520360 631680749 /nfs/dbraw/zinc/68/07/49/631680749.db2.gz JBPYMLFXIWIPAR-SECBINFHSA-N 1 2 230.258 0.855 20 30 BCEDLO CC#CC[N@H+]1CCC[C@@H](NC(=O)C(F)F)C1 ZINC001006520360 631680755 /nfs/dbraw/zinc/68/07/55/631680755.db2.gz JBPYMLFXIWIPAR-SECBINFHSA-N 1 2 230.258 0.855 20 30 BCEDLO C#CC1(O)C[NH+](CCC2(OC)CCC2)C1 ZINC000934450805 631841279 /nfs/dbraw/zinc/84/12/79/631841279.db2.gz SYTMWFJTJLYJME-UHFFFAOYSA-N 1 2 209.289 0.626 20 30 BCEDLO C=CC[C@H]1CC[N@@H+]1Cc1nnc2n1CCOC2 ZINC000934460172 631851943 /nfs/dbraw/zinc/85/19/43/631851943.db2.gz OHMDCWYQHINCTE-JTQLQIEISA-N 1 2 234.303 0.959 20 30 BCEDLO C=CC[C@H]1CC[N@H+]1Cc1nnc2n1CCOC2 ZINC000934460172 631851946 /nfs/dbraw/zinc/85/19/46/631851946.db2.gz OHMDCWYQHINCTE-JTQLQIEISA-N 1 2 234.303 0.959 20 30 BCEDLO C#C[C@@H]1CCCC[N@H+]1CCCS(C)(=O)=O ZINC000934511020 631892512 /nfs/dbraw/zinc/89/25/12/631892512.db2.gz GWIKWPLFPKLPPQ-LLVKDONJSA-N 1 2 229.345 0.909 20 30 BCEDLO C#C[C@@H]1CCCC[N@@H+]1CCCS(C)(=O)=O ZINC000934511020 631892513 /nfs/dbraw/zinc/89/25/13/631892513.db2.gz GWIKWPLFPKLPPQ-LLVKDONJSA-N 1 2 229.345 0.909 20 30 BCEDLO CN(CC#N)[C@@H]1CCN(C(=O)Cc2c[nH+]c[nH]2)C1 ZINC000972429733 632031197 /nfs/dbraw/zinc/03/11/97/632031197.db2.gz OXFXNAFAXBNFMM-LLVKDONJSA-N 1 2 247.302 0.008 20 30 BCEDLO C#CCC[NH+]1CCN(C(=O)[C@@H](F)CC)CC1 ZINC000949693646 632055312 /nfs/dbraw/zinc/05/53/12/632055312.db2.gz QLOKJOLCRYLZEY-NSHDSACASA-N 1 2 226.295 0.902 20 30 BCEDLO CN(CCCn1cc[nH+]c1)C(=O)NCCC#N ZINC000426418703 635711981 /nfs/dbraw/zinc/71/19/81/635711981.db2.gz HXRIOJQNHWBKQC-UHFFFAOYSA-N 1 2 235.291 0.828 20 30 BCEDLO NC(=[NH+]OCC(=O)NC1CC1)c1ccccc1 ZINC000047823485 635776974 /nfs/dbraw/zinc/77/69/74/635776974.db2.gz IZUGEASYBDDQPB-UHFFFAOYSA-N 1 2 233.271 0.602 20 30 BCEDLO C[C@H]([NH2+][C@H]1CCCN(O)C1=O)c1cnccn1 ZINC000895157327 636100005 /nfs/dbraw/zinc/10/00/05/636100005.db2.gz APZXAFOXNADVNL-IUCAKERBSA-N 1 2 236.275 0.507 20 30 BCEDLO C#CCC[N@@H+](C)CCS(=O)(=O)CC ZINC000308493603 633732590 /nfs/dbraw/zinc/73/25/90/633732590.db2.gz SJQNSKQVAQKXJM-UHFFFAOYSA-N 1 2 203.307 0.376 20 30 BCEDLO C#CCC[N@H+](C)CCS(=O)(=O)CC ZINC000308493603 633732597 /nfs/dbraw/zinc/73/25/97/633732597.db2.gz SJQNSKQVAQKXJM-UHFFFAOYSA-N 1 2 203.307 0.376 20 30 BCEDLO C#CCCNc1nc(N(C)C)nc(C)[nH+]1 ZINC000308963043 633837092 /nfs/dbraw/zinc/83/70/92/633837092.db2.gz SNYJYCPBJYJFHZ-UHFFFAOYSA-N 1 2 205.265 0.681 20 30 BCEDLO C[C@@H]1C[NH+](CC[N+](=O)[O-])C[C@@H](C)N1CC#N ZINC000930827635 634126069 /nfs/dbraw/zinc/12/60/69/634126069.db2.gz GFTFSLJUTACMKJ-NXEZZACHSA-N 1 2 226.280 0.181 20 30 BCEDLO C#Cc1ccc(C(=O)NCCn2cc[nH+]c2)cn1 ZINC000728805521 636307218 /nfs/dbraw/zinc/30/72/18/636307218.db2.gz PFJDVKPCQDGEOI-UHFFFAOYSA-N 1 2 240.266 0.689 20 30 BCEDLO C#CCCCCC(=O)N[C@H](CO)c1c[nH+]cn1C ZINC000898887966 637060871 /nfs/dbraw/zinc/06/08/71/637060871.db2.gz GQDUBZTTXYZQBF-LLVKDONJSA-N 1 2 249.314 0.763 20 30 BCEDLO C[C@H]1/C(=C/c2c[nH+]cn2C)C(=O)c2ncnn21 ZINC000905086137 637584773 /nfs/dbraw/zinc/58/47/73/637584773.db2.gz RIJGZEBSIVDNGN-MEVQIBDESA-N 1 2 229.243 0.853 20 30 BCEDLO C=CC[C@H]([NH2+]CCCOC)C(=O)OC ZINC000905747211 637897950 /nfs/dbraw/zinc/89/79/50/637897950.db2.gz LLXKBQGFKFELEO-VIFPVBQESA-N 1 2 201.266 0.730 20 30 BCEDLO C=CC[C@@H]([NH2+]CCC(C)(C)O)C(=O)OC ZINC000905764006 637919364 /nfs/dbraw/zinc/91/93/64/637919364.db2.gz FRQVWQCXFXQJQV-SECBINFHSA-N 1 2 215.293 0.855 20 30 BCEDLO C=CC[C@H]([NH2+]CCC1(C)OCCO1)C(=O)OC ZINC000905765542 637920190 /nfs/dbraw/zinc/92/01/90/637920190.db2.gz PQBBEKNBDKVDEB-JTQLQIEISA-N 1 2 243.303 0.847 20 30 BCEDLO C=CC[C@H](NCc1c[nH+]cn1C)C(=O)OC ZINC000905767634 637923645 /nfs/dbraw/zinc/92/36/45/637923645.db2.gz NGKPXZQPDKSZDC-JTQLQIEISA-N 1 2 223.276 0.627 20 30 BCEDLO C=CC[C@H]([NH2+]C1CCN(OC)CC1)C(=O)OC ZINC000905771947 637927815 /nfs/dbraw/zinc/92/78/15/637927815.db2.gz LRXATMYDMQPENN-NSHDSACASA-N 1 2 242.319 0.720 20 30 BCEDLO C[N@H+](CCC#N)C[C@@H](O)CN1CC[C@H]1C(F)F ZINC000905975283 637990792 /nfs/dbraw/zinc/99/07/92/637990792.db2.gz QAFQIKKDJRTAFR-ZJUUUORDSA-N 1 2 247.289 0.532 20 30 BCEDLO C[N@@H+](CCC#N)C[C@@H](O)CN1CC[C@H]1C(F)F ZINC000905975283 637990795 /nfs/dbraw/zinc/99/07/95/637990795.db2.gz QAFQIKKDJRTAFR-ZJUUUORDSA-N 1 2 247.289 0.532 20 30 BCEDLO C[N@H+](CCC#N)C[C@H](O)CN1CC[C@@H]1C(F)F 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639548086 /nfs/dbraw/zinc/54/80/86/639548086.db2.gz NTVQPWJXKQTTKH-UHFFFAOYSA-N 1 2 218.260 0.762 20 30 BCEDLO C#C[C@H]1CCCN(C(=O)Cc2c[nH+]c[nH]2)C1 ZINC000912049871 639935222 /nfs/dbraw/zinc/93/52/22/639935222.db2.gz YGOBUMMTEYXUDY-JTQLQIEISA-N 1 2 217.272 0.824 20 30 BCEDLO COCC[N@H+](CCF)C[C@H](O)CC#N ZINC000930972995 640006911 /nfs/dbraw/zinc/00/69/11/640006911.db2.gz FFPDNKUNEOLJIP-SECBINFHSA-N 1 2 204.245 0.179 20 30 BCEDLO COCC[N@@H+](CCF)C[C@H](O)CC#N ZINC000930972995 640006916 /nfs/dbraw/zinc/00/69/16/640006916.db2.gz FFPDNKUNEOLJIP-SECBINFHSA-N 1 2 204.245 0.179 20 30 BCEDLO C#CCN(C(=O)Cc1[nH]c[nH+]c1C)C1CSC1 ZINC000912365585 640041131 /nfs/dbraw/zinc/04/11/31/640041131.db2.gz QHBDQHPARWASJC-UHFFFAOYSA-N 1 2 249.339 0.838 20 30 BCEDLO C#CCN(C(=O)Cc1c[nH+]c[nH]1)C1CSC1 ZINC000912376458 640045861 /nfs/dbraw/zinc/04/58/61/640045861.db2.gz XNWKNVCDMDBKAK-UHFFFAOYSA-N 1 2 235.312 0.529 20 30 BCEDLO C[N@H+](CCCCC#N)C1CS(=O)(=O)C1 ZINC000931238435 640110275 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/nfs/dbraw/zinc/41/78/73/643417873.db2.gz JETDERXNJISAMB-RWMBFGLXSA-N 1 2 248.326 0.474 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)C[C@@H]1CCCO1 ZINC001032292398 643458563 /nfs/dbraw/zinc/45/85/63/643458563.db2.gz LJBOMVHUBHBCGH-AVGNSLFASA-N 1 2 248.326 0.474 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)C[C@@H]1CCCO1 ZINC001032292398 643458568 /nfs/dbraw/zinc/45/85/68/643458568.db2.gz LJBOMVHUBHBCGH-AVGNSLFASA-N 1 2 248.326 0.474 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1c[nH]c(C)n1 ZINC001032317334 643494847 /nfs/dbraw/zinc/49/48/47/643494847.db2.gz LEJLECKPLSEWEW-QWRGUYRKSA-N 1 2 244.298 0.250 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1c[nH]c(C)n1 ZINC001032317334 643494850 /nfs/dbraw/zinc/49/48/50/643494850.db2.gz LEJLECKPLSEWEW-QWRGUYRKSA-N 1 2 244.298 0.250 20 30 BCEDLO C=C(C)C[C@H](CO)NC(=O)Cc1[nH]c[nH+]c1C ZINC000922743711 644086282 /nfs/dbraw/zinc/08/62/82/644086282.db2.gz SSJHAXBMDRWYFP-SNVBAGLBSA-N 1 2 237.303 0.704 20 30 BCEDLO C#CC[N@H+]1CCC[C@H](NC(=O)c2ocnc2C)C1 ZINC000923572706 644510492 /nfs/dbraw/zinc/51/04/92/644510492.db2.gz KYYUSUBRPCYSBZ-NSHDSACASA-N 1 2 247.298 0.810 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H](NC(=O)c2ocnc2C)C1 ZINC000923572706 644510497 /nfs/dbraw/zinc/51/04/97/644510497.db2.gz KYYUSUBRPCYSBZ-NSHDSACASA-N 1 2 247.298 0.810 20 30 BCEDLO C=CCCN1CC[NH+](CC[S@@](C)=O)CC1 ZINC000755951367 644621693 /nfs/dbraw/zinc/62/16/93/644621693.db2.gz BEKFXFVFZCZANS-OAHLLOKOSA-N 1 2 230.377 0.559 20 30 BCEDLO CC#CCC[N@@H+]1CCO[C@H](C(=O)OCC)C1 ZINC000764960191 644659514 /nfs/dbraw/zinc/65/95/14/644659514.db2.gz KWNPIWUGQUQNHR-NSHDSACASA-N 1 2 225.288 0.664 20 30 BCEDLO CC#CCC[N@H+]1CCO[C@H](C(=O)OCC)C1 ZINC000764960191 644659520 /nfs/dbraw/zinc/65/95/20/644659520.db2.gz KWNPIWUGQUQNHR-NSHDSACASA-N 1 2 225.288 0.664 20 30 BCEDLO C=CC[NH+]1CCN(C(=O)[C@@H]2CCOC2)CC1 ZINC000957054581 644678870 /nfs/dbraw/zinc/67/88/70/644678870.db2.gz ZSBYVVXXLVDMAC-LLVKDONJSA-N 1 2 224.304 0.353 20 30 BCEDLO COC(=O)[C@@]1(F)CC[N@H+](CCO[C@@H](C)C#N)C1 ZINC000801925196 644845039 /nfs/dbraw/zinc/84/50/39/644845039.db2.gz HMULJVCGKAYTSB-GXSJLCMTSA-N 1 2 244.266 0.502 20 30 BCEDLO COC(=O)[C@@]1(F)CC[N@@H+](CCO[C@@H](C)C#N)C1 ZINC000801925196 644845044 /nfs/dbraw/zinc/84/50/44/644845044.db2.gz HMULJVCGKAYTSB-GXSJLCMTSA-N 1 2 244.266 0.502 20 30 BCEDLO CC[C@H]1C(=O)NCC[N@H+]1CCO[C@@H](C)C#N ZINC000304240849 644881070 /nfs/dbraw/zinc/88/10/70/644881070.db2.gz NTCRGZHLVGKMOR-UWVGGRQHSA-N 1 2 225.292 0.125 20 30 BCEDLO CC[C@H]1C(=O)NCC[N@@H+]1CCO[C@@H](C)C#N ZINC000304240849 644881073 /nfs/dbraw/zinc/88/10/73/644881073.db2.gz NTCRGZHLVGKMOR-UWVGGRQHSA-N 1 2 225.292 0.125 20 30 BCEDLO C#CCNC(=O)CC[N@H+]1CCC[C@H]1C(F)F ZINC000815079084 644950477 /nfs/dbraw/zinc/95/04/77/644950477.db2.gz MFDQSPFRSTZJPX-VIFPVBQESA-N 1 2 230.258 0.855 20 30 BCEDLO C#CCNC(=O)CC[N@@H+]1CCC[C@H]1C(F)F ZINC000815079084 644950480 /nfs/dbraw/zinc/95/04/80/644950480.db2.gz MFDQSPFRSTZJPX-VIFPVBQESA-N 1 2 230.258 0.855 20 30 BCEDLO C[NH+]1CCN(N=Cc2ccncc2N)CC1 ZINC000819801051 645019810 /nfs/dbraw/zinc/01/98/10/645019810.db2.gz KOAITZYLSCXZPC-UHFFFAOYSA-N 1 2 219.292 0.245 20 30 BCEDLO C#CCNC(=O)C[N@H+]1CCC[C@@](C)(F)C1 ZINC000830206412 645117382 /nfs/dbraw/zinc/11/73/82/645117382.db2.gz LDOFYWWNWGQLDU-LLVKDONJSA-N 1 2 212.268 0.560 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1CCC[C@@](C)(F)C1 ZINC000830206412 645117384 /nfs/dbraw/zinc/11/73/84/645117384.db2.gz LDOFYWWNWGQLDU-LLVKDONJSA-N 1 2 212.268 0.560 20 30 BCEDLO C=C[C@@H](O)C(=O)N1CCC[C@@H](c2[nH+]ccn2C)C1 ZINC000834559426 645146408 /nfs/dbraw/zinc/14/64/08/645146408.db2.gz IPLVVKKCXFPPSR-GHMZBOCLSA-N 1 2 249.314 0.673 20 30 BCEDLO Nc1nc(N)c(C=NOCC(F)(F)F)c[nH+]1 ZINC000842527771 645246301 /nfs/dbraw/zinc/24/63/01/645246301.db2.gz CZJUUIXQNJVXHJ-UHFFFAOYSA-N 1 2 235.169 0.554 20 30 BCEDLO C=C[C@H](CO)[NH2+][C@@H](C)c1nn(CC)nc1C ZINC000926725726 645388022 /nfs/dbraw/zinc/38/80/22/645388022.db2.gz BOOMFGQVURUSFG-WCBMZHEXSA-N 1 2 224.308 0.804 20 30 BCEDLO C=CC[N@H+](CN1CCC1=O)[C@H](C)COC ZINC000857237175 645541917 /nfs/dbraw/zinc/54/19/17/645541917.db2.gz QCTOHASSVREIGB-SNVBAGLBSA-N 1 2 212.293 0.699 20 30 BCEDLO C=CC[N@@H+](CN1CCC1=O)[C@H](C)COC ZINC000857237175 645541925 /nfs/dbraw/zinc/54/19/25/645541925.db2.gz QCTOHASSVREIGB-SNVBAGLBSA-N 1 2 212.293 0.699 20 30 BCEDLO C[N@@H+]1CCCC[C@@H]1C(=O)n1ncc(C#N)c1N ZINC000869368486 645741469 /nfs/dbraw/zinc/74/14/69/645741469.db2.gz JNJPVWKNNYAJBY-SECBINFHSA-N 1 2 233.275 0.461 20 30 BCEDLO C[N@H+]1CCCC[C@@H]1C(=O)n1ncc(C#N)c1N ZINC000869368486 645741476 /nfs/dbraw/zinc/74/14/76/645741476.db2.gz JNJPVWKNNYAJBY-SECBINFHSA-N 1 2 233.275 0.461 20 30 BCEDLO C[N@@H+]1CCC[C@H]1C(=O)n1ncc(C#N)c1N ZINC000869368542 645741698 /nfs/dbraw/zinc/74/16/98/645741698.db2.gz LEYIZLHHLQLSFX-QMMMGPOBSA-N 1 2 219.248 0.071 20 30 BCEDLO C[N@H+]1CCC[C@H]1C(=O)n1ncc(C#N)c1N ZINC000869368542 645741701 /nfs/dbraw/zinc/74/17/01/645741701.db2.gz LEYIZLHHLQLSFX-QMMMGPOBSA-N 1 2 219.248 0.071 20 30 BCEDLO CC[N@H+](CCC#N)C[C@H](O)C1(O)CCCC1 ZINC000929775479 646302499 /nfs/dbraw/zinc/30/24/99/646302499.db2.gz LVRYIHIISIKEAR-NSHDSACASA-N 1 2 226.320 0.888 20 30 BCEDLO CC[N@@H+](CCC#N)C[C@H](O)C1(O)CCCC1 ZINC000929775479 646302503 /nfs/dbraw/zinc/30/25/03/646302503.db2.gz LVRYIHIISIKEAR-NSHDSACASA-N 1 2 226.320 0.888 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@H]1CC1(F)F ZINC001038229075 711557022 /nfs/dbraw/zinc/55/70/22/711557022.db2.gz IAYNEXCEJRUPMA-RKDXNWHRSA-N 1 2 228.242 0.465 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@H]1CC1(F)F ZINC001038229075 711557024 /nfs/dbraw/zinc/55/70/24/711557024.db2.gz IAYNEXCEJRUPMA-RKDXNWHRSA-N 1 2 228.242 0.465 20 30 BCEDLO C#CCNC(=O)C[NH2+]C(C)(C)c1nccs1 ZINC000072662696 711905486 /nfs/dbraw/zinc/90/54/86/711905486.db2.gz PUHCFNFLOWLNCY-UHFFFAOYSA-N 1 2 237.328 0.717 20 30 BCEDLO C[C@]1(C#N)CC[N@H+](CCN2CCOC2=O)C1 ZINC000703278942 712069535 /nfs/dbraw/zinc/06/95/35/712069535.db2.gz MWYZIFYCCCCAIN-LLVKDONJSA-N 1 2 223.276 0.674 20 30 BCEDLO C[C@]1(C#N)CC[N@@H+](CCN2CCOC2=O)C1 ZINC000703278942 712069536 /nfs/dbraw/zinc/06/95/36/712069536.db2.gz MWYZIFYCCCCAIN-LLVKDONJSA-N 1 2 223.276 0.674 20 30 BCEDLO C#CCCCS(=O)(=O)N1CC[NH+](CC)CC1 ZINC000710253672 712249215 /nfs/dbraw/zinc/24/92/15/712249215.db2.gz BCFPRKKBQANTIX-UHFFFAOYSA-N 1 2 244.360 0.367 20 30 BCEDLO CCOC(=O)[C@@](C)(O)C[N@@H+]1CCC[C@H](C#N)C1 ZINC000932154338 712716307 /nfs/dbraw/zinc/71/63/07/712716307.db2.gz VJPKGQUELLUNLU-PWSUYJOCSA-N 1 2 240.303 0.536 20 30 BCEDLO CCOC(=O)[C@@](C)(O)C[N@H+]1CCC[C@H](C#N)C1 ZINC000932154338 712716308 /nfs/dbraw/zinc/71/63/08/712716308.db2.gz VJPKGQUELLUNLU-PWSUYJOCSA-N 1 2 240.303 0.536 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1ccncc1 ZINC001038013107 712898498 /nfs/dbraw/zinc/89/84/98/712898498.db2.gz ZGDXTMBJHMHTPL-ZDUSSCGKSA-N 1 2 243.310 0.909 20 30 BCEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1ccncc1 ZINC001038013107 712898499 /nfs/dbraw/zinc/89/84/99/712898499.db2.gz ZGDXTMBJHMHTPL-ZDUSSCGKSA-N 1 2 243.310 0.909 20 30 BCEDLO N#CCSCC(=O)OCc1cc[nH+]c(N)c1 ZINC000381439612 710636396 /nfs/dbraw/zinc/63/63/96/710636396.db2.gz YWXSNVGWENXNJZ-UHFFFAOYSA-N 1 2 237.284 0.794 20 30 BCEDLO C=CC[N@H+](Cc1nc(N)nc(N)n1)C(C)C ZINC000381545982 710654650 /nfs/dbraw/zinc/65/46/50/710654650.db2.gz KQBLDHLYMOGHKH-UHFFFAOYSA-N 1 2 222.296 0.093 20 30 BCEDLO C=CC[N@@H+](Cc1nc(N)nc(N)n1)C(C)C ZINC000381545982 710654652 /nfs/dbraw/zinc/65/46/52/710654652.db2.gz KQBLDHLYMOGHKH-UHFFFAOYSA-N 1 2 222.296 0.093 20 30 BCEDLO C#C[C@H]([NH2+]Cc1[nH]ncc1C)[C@@H]1CCCO1 ZINC000393747023 710672364 /nfs/dbraw/zinc/67/23/64/710672364.db2.gz NGDQUJHHZMUAGY-JQWIXIFHSA-N 1 2 219.288 0.989 20 30 BCEDLO C#C[C@H]([NH2+]Cc1n[nH]cc1C)[C@@H]1CCCO1 ZINC000393747023 710672366 /nfs/dbraw/zinc/67/23/66/710672366.db2.gz NGDQUJHHZMUAGY-JQWIXIFHSA-N 1 2 219.288 0.989 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@H]1CC1(C)C ZINC001038165234 710677471 /nfs/dbraw/zinc/67/74/71/710677471.db2.gz OLQRWMWGGAFLAI-WDEREUQCSA-N 1 2 220.316 0.856 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@H]1CC1(C)C ZINC001038165234 710677474 /nfs/dbraw/zinc/67/74/74/710677474.db2.gz OLQRWMWGGAFLAI-WDEREUQCSA-N 1 2 220.316 0.856 20 30 BCEDLO C=CC[N@H+]1CC[C@@H]1CNC(=O)c1cnn(CC)n1 ZINC001038231441 710681007 /nfs/dbraw/zinc/68/10/07/710681007.db2.gz OLUUNJIUYQKOKS-SNVBAGLBSA-N 1 2 249.318 0.288 20 30 BCEDLO C=CC[N@@H+]1CC[C@@H]1CNC(=O)c1cnn(CC)n1 ZINC001038231441 710681011 /nfs/dbraw/zinc/68/10/11/710681011.db2.gz OLUUNJIUYQKOKS-SNVBAGLBSA-N 1 2 249.318 0.288 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1c(C)ncn1C ZINC001038377791 710684183 /nfs/dbraw/zinc/68/41/83/710684183.db2.gz OOWFYTQPOMOUIU-NSHDSACASA-N 1 2 246.314 0.166 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1c(C)ncn1C ZINC001038377791 710684189 /nfs/dbraw/zinc/68/41/89/710684189.db2.gz OOWFYTQPOMOUIU-NSHDSACASA-N 1 2 246.314 0.166 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1conc1C ZINC001038655548 710700418 /nfs/dbraw/zinc/70/04/18/710700418.db2.gz AUYTURDNPRDVLR-NSHDSACASA-N 1 2 247.298 0.810 20 30 BCEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1conc1C ZINC001038655548 710700421 /nfs/dbraw/zinc/70/04/21/710700421.db2.gz AUYTURDNPRDVLR-NSHDSACASA-N 1 2 247.298 0.810 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@@H]1C[C@H]1C1CC1 ZINC001038801390 710706546 /nfs/dbraw/zinc/70/65/46/710706546.db2.gz YPFQPVQSBOZJFV-RWMBFGLXSA-N 1 2 232.327 0.856 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@@H]1C[C@H]1C1CC1 ZINC001038801390 710706549 /nfs/dbraw/zinc/70/65/49/710706549.db2.gz YPFQPVQSBOZJFV-RWMBFGLXSA-N 1 2 232.327 0.856 20 30 BCEDLO C=C(C)CC[N@@H+]1CC[C@H]1CNC(=O)c1nc[nH]n1 ZINC001038827643 710711306 /nfs/dbraw/zinc/71/13/06/710711306.db2.gz ZFORONHDVQQMQD-JTQLQIEISA-N 1 2 249.318 0.575 20 30 BCEDLO C=C(C)CC[N@H+]1CC[C@H]1CNC(=O)c1nc[nH]n1 ZINC001038827643 710711309 /nfs/dbraw/zinc/71/13/09/710711309.db2.gz ZFORONHDVQQMQD-JTQLQIEISA-N 1 2 249.318 0.575 20 30 BCEDLO C=CC[N@H+]1CC[C@@H]1CNC(=O)c1nocc1C ZINC001038898703 710713887 /nfs/dbraw/zinc/71/38/87/710713887.db2.gz NAVALCFJCRZCDZ-SNVBAGLBSA-N 1 2 235.287 0.973 20 30 BCEDLO C=CC[N@@H+]1CC[C@@H]1CNC(=O)c1nocc1C ZINC001038898703 710713890 /nfs/dbraw/zinc/71/38/90/710713890.db2.gz NAVALCFJCRZCDZ-SNVBAGLBSA-N 1 2 235.287 0.973 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1c[nH]cc1C ZINC001039009369 710717586 /nfs/dbraw/zinc/71/75/86/710717586.db2.gz RHTUKTOPIJUGGL-NSHDSACASA-N 1 2 231.299 0.760 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1c[nH]cc1C ZINC001039009369 710717590 /nfs/dbraw/zinc/71/75/90/710717590.db2.gz RHTUKTOPIJUGGL-NSHDSACASA-N 1 2 231.299 0.760 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)C[C@H]2CCCO2)C1 ZINC001042492822 710787851 /nfs/dbraw/zinc/78/78/51/710787851.db2.gz ZVSXONAOUDGAGO-GFCCVEGCSA-N 1 2 238.331 0.884 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)[C@H]2CCCOC2)C1 ZINC001042533147 710791183 /nfs/dbraw/zinc/79/11/83/710791183.db2.gz JEMZPKONKHQQQE-NSHDSACASA-N 1 2 238.331 0.742 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)C[C@@H]2CCOC2)C1 ZINC001042559076 710792078 /nfs/dbraw/zinc/79/20/78/710792078.db2.gz LDBKOMBTJFVHKD-NSHDSACASA-N 1 2 238.331 0.742 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)c2ocnc2C)C1 ZINC001042582509 710793578 /nfs/dbraw/zinc/79/35/78/710793578.db2.gz NVGDXQCRVOGDRS-UHFFFAOYSA-N 1 2 247.298 0.763 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)c2ccn(C)c2)C1 ZINC001042611690 710794736 /nfs/dbraw/zinc/79/47/36/710794736.db2.gz DJYPPCHLCHRPCA-UHFFFAOYSA-N 1 2 233.315 0.967 20 30 BCEDLO C=C(C)C[NH+]1CC(N(C)C(=O)c2cn(C)nn2)C1 ZINC001042682046 710796489 /nfs/dbraw/zinc/79/64/89/710796489.db2.gz OVSHWHFHHFXRJA-UHFFFAOYSA-N 1 2 249.318 0.147 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)[C@H]2CO[C@@H](C)C2)C1 ZINC001043145019 710804530 /nfs/dbraw/zinc/80/45/30/710804530.db2.gz VWLSLBBHNHWLPA-WDEREUQCSA-N 1 2 238.331 0.740 20 30 BCEDLO C=CCC[NH+]1CC(N(C)C(=O)c2[nH]nnc2C)C1 ZINC001043508104 710809610 /nfs/dbraw/zinc/80/96/10/710809610.db2.gz ORGVAVAYEUUKCP-UHFFFAOYSA-N 1 2 249.318 0.445 20 30 BCEDLO C=C(C)C[NH+]1CC(N(C)C(=O)c2nc[nH]n2)C1 ZINC001044066516 710818072 /nfs/dbraw/zinc/81/80/72/710818072.db2.gz ASYXSODGXPYULB-UHFFFAOYSA-N 1 2 235.291 0.137 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)c2ccncn2)C1 ZINC001044068380 710818902 /nfs/dbraw/zinc/81/89/02/710818902.db2.gz PMFMLJMHGLXMNZ-UHFFFAOYSA-N 1 2 244.298 0.256 20 30 BCEDLO C#CCC[NH+]1CC2(C1)C[C@@H](NC(=O)C1CC1)CO2 ZINC001053713715 710921625 /nfs/dbraw/zinc/92/16/25/710921625.db2.gz PSTRCPSGPLAWSX-GFCCVEGCSA-N 1 2 248.326 0.379 20 30 BCEDLO C=C(C)C[N@@H+]1CCOC[C@@H]1CNC(C)=O ZINC001050777315 710954739 /nfs/dbraw/zinc/95/47/39/710954739.db2.gz ZIEVSDOZSZHZLA-NSHDSACASA-N 1 2 212.293 0.399 20 30 BCEDLO C=C(C)C[N@H+]1CCOC[C@@H]1CNC(C)=O ZINC001050777315 710954743 /nfs/dbraw/zinc/95/47/43/710954743.db2.gz ZIEVSDOZSZHZLA-NSHDSACASA-N 1 2 212.293 0.399 20 30 BCEDLO C=CC[NH+]1CCN([C@@H]2CCN(C(C)=O)C2)CC1 ZINC001051955709 710960181 /nfs/dbraw/zinc/96/01/81/710960181.db2.gz FSQVMLFDMKEVNT-CYBMUJFWSA-N 1 2 237.347 0.411 20 30 BCEDLO CC[C@@H](C#N)C(=O)NCc1c[nH+]cn1C ZINC000388442089 711061436 /nfs/dbraw/zinc/06/14/36/711061436.db2.gz VAGZGRJONALLPK-QMMMGPOBSA-N 1 2 206.249 0.586 20 30 BCEDLO Nc1ncc(C=[NH+]OC[C@@H]2CCOC2)cn1 ZINC000390290457 711111767 /nfs/dbraw/zinc/11/17/67/711111767.db2.gz YMMSRYCFRSQURX-MRVPVSSYSA-N 1 2 222.248 0.276 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1csc(C)n1 ZINC001038634095 710617535 /nfs/dbraw/zinc/61/75/35/710617535.db2.gz DOIFPPNYCMFPSH-SNVBAGLBSA-N 1 2 249.339 0.889 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1csc(C)n1 ZINC001038634095 710617537 /nfs/dbraw/zinc/61/75/37/710617537.db2.gz DOIFPPNYCMFPSH-SNVBAGLBSA-N 1 2 249.339 0.889 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1ccn(CC)n1 ZINC001038783380 710705262 /nfs/dbraw/zinc/70/52/62/710705262.db2.gz WYPDUVQFRRMNHG-NSHDSACASA-N 1 2 246.314 0.340 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1ccn(CC)n1 ZINC001038783380 710705265 /nfs/dbraw/zinc/70/52/65/710705265.db2.gz WYPDUVQFRRMNHG-NSHDSACASA-N 1 2 246.314 0.340 20 30 BCEDLO C=CC[N@H+]1CC[C@H]1CNC(=O)c1nonc1C ZINC001039080028 710719054 /nfs/dbraw/zinc/71/90/54/710719054.db2.gz AVZAZSXVBIGDIX-VIFPVBQESA-N 1 2 236.275 0.368 20 30 BCEDLO C=CC[N@@H+]1CC[C@H]1CNC(=O)c1nonc1C ZINC001039080028 710719058 /nfs/dbraw/zinc/71/90/58/710719058.db2.gz AVZAZSXVBIGDIX-VIFPVBQESA-N 1 2 236.275 0.368 20 30 BCEDLO N#CC[C@@H]1CCC[N@@H+]([C@@H]2CCOC2=O)C1 ZINC000397581684 711387427 /nfs/dbraw/zinc/38/74/27/711387427.db2.gz BAFPHMHAHYIGJY-VHSXEESVSA-N 1 2 208.261 0.928 20 30 BCEDLO N#CC[C@@H]1CCC[N@H+]([C@@H]2CCOC2=O)C1 ZINC000397581684 711387430 /nfs/dbraw/zinc/38/74/30/711387430.db2.gz BAFPHMHAHYIGJY-VHSXEESVSA-N 1 2 208.261 0.928 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)C1=CCOCC1 ZINC001038185173 711475352 /nfs/dbraw/zinc/47/53/52/711475352.db2.gz VWDLGWKOSQBOCH-LBPRGKRZSA-N 1 2 234.299 0.157 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)C1=CCOCC1 ZINC001038185173 711475353 /nfs/dbraw/zinc/47/53/53/711475353.db2.gz VWDLGWKOSQBOCH-LBPRGKRZSA-N 1 2 234.299 0.157 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cncnc1 ZINC001038187037 711476620 /nfs/dbraw/zinc/47/66/20/711476620.db2.gz PFSBDRVKKGSLHY-GFCCVEGCSA-N 1 2 244.298 0.304 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1cncnc1 ZINC001038187037 711476621 /nfs/dbraw/zinc/47/66/21/711476621.db2.gz PFSBDRVKKGSLHY-GFCCVEGCSA-N 1 2 244.298 0.304 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@H]1C[C@@H]1C(F)F ZINC001038217405 711533948 /nfs/dbraw/zinc/53/39/48/711533948.db2.gz COCNEZKFWNXKCF-UTLUCORTSA-N 1 2 242.269 0.711 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@H]1C[C@@H]1C(F)F ZINC001038217405 711533950 /nfs/dbraw/zinc/53/39/50/711533950.db2.gz COCNEZKFWNXKCF-UTLUCORTSA-N 1 2 242.269 0.711 20 30 BCEDLO CC(=O)N[C@@H]1CC[N@H+](Cc2cncc(C#N)c2)C1 ZINC000721535867 711619502 /nfs/dbraw/zinc/61/95/02/711619502.db2.gz OMOVEPCPLMMHED-CYBMUJFWSA-N 1 2 244.298 0.664 20 30 BCEDLO CC(=O)N[C@@H]1CC[N@@H+](Cc2cncc(C#N)c2)C1 ZINC000721535867 711619504 /nfs/dbraw/zinc/61/95/04/711619504.db2.gz OMOVEPCPLMMHED-CYBMUJFWSA-N 1 2 244.298 0.664 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cc(C)n(C)n1 ZINC001038103839 711782310 /nfs/dbraw/zinc/78/23/10/711782310.db2.gz AHLHRFLWQGISDD-NSHDSACASA-N 1 2 246.314 0.166 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cc(C)n(C)n1 ZINC001038103839 711782312 /nfs/dbraw/zinc/78/23/12/711782312.db2.gz AHLHRFLWQGISDD-NSHDSACASA-N 1 2 246.314 0.166 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ncoc1C ZINC001038112020 711798958 /nfs/dbraw/zinc/79/89/58/711798958.db2.gz KYUXNDHQBATIEF-LLVKDONJSA-N 1 2 247.298 0.810 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1ncoc1C ZINC001038112020 711798959 /nfs/dbraw/zinc/79/89/59/711798959.db2.gz KYUXNDHQBATIEF-LLVKDONJSA-N 1 2 247.298 0.810 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2ccc[nH]2)C1 ZINC001030099926 711826501 /nfs/dbraw/zinc/82/65/01/711826501.db2.gz GATQTDCFSNXNNJ-UHFFFAOYSA-N 1 2 217.272 0.452 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])C1 ZINC001030292849 711830411 /nfs/dbraw/zinc/83/04/11/711830411.db2.gz YVZXGELAXCBVIG-NXEZZACHSA-N 1 2 239.275 0.028 20 30 BCEDLO C#CCN[NH+]=C1CCCc2nc(N)ncc21 ZINC000835008459 711865494 /nfs/dbraw/zinc/86/54/94/711865494.db2.gz GUNDDOBAJGRJFD-UHFFFAOYSA-N 1 2 215.260 0.322 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1c[nH]nc1C ZINC001038582342 711876731 /nfs/dbraw/zinc/87/67/31/711876731.db2.gz WNPPSFNGKQSZAM-NSHDSACASA-N 1 2 246.314 0.546 20 30 BCEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1c[nH]nc1C ZINC001038582342 711876732 /nfs/dbraw/zinc/87/67/32/711876732.db2.gz WNPPSFNGKQSZAM-NSHDSACASA-N 1 2 246.314 0.546 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1c(C)cnn1C ZINC001038603912 711909719 /nfs/dbraw/zinc/90/97/19/711909719.db2.gz OZJVTPLDLNCCEQ-NSHDSACASA-N 1 2 246.314 0.166 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1c(C)cnn1C ZINC001038603912 711909721 /nfs/dbraw/zinc/90/97/21/711909721.db2.gz OZJVTPLDLNCCEQ-NSHDSACASA-N 1 2 246.314 0.166 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@H](OC)C1CC1 ZINC001032382409 711916143 /nfs/dbraw/zinc/91/61/43/711916143.db2.gz CZMVRCFJDDNPLF-AVGNSLFASA-N 1 2 248.326 0.330 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@H](OC)C1CC1 ZINC001032382409 711916144 /nfs/dbraw/zinc/91/61/44/711916144.db2.gz CZMVRCFJDDNPLF-AVGNSLFASA-N 1 2 248.326 0.330 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1ccsn1 ZINC001032468891 711919696 /nfs/dbraw/zinc/91/96/96/711919696.db2.gz LKBWCOKYOFJENA-UWVGGRQHSA-N 1 2 247.323 0.675 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1ccsn1 ZINC001032468891 711919697 /nfs/dbraw/zinc/91/96/97/711919697.db2.gz LKBWCOKYOFJENA-UWVGGRQHSA-N 1 2 247.323 0.675 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cccnn1 ZINC001032696450 711933430 /nfs/dbraw/zinc/93/34/30/711933430.db2.gz IFXBYGNPWCFEJI-QWRGUYRKSA-N 1 2 242.282 0.009 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cccnn1 ZINC001032696450 711933433 /nfs/dbraw/zinc/93/34/33/711933433.db2.gz IFXBYGNPWCFEJI-QWRGUYRKSA-N 1 2 242.282 0.009 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1c[nH]cc1C ZINC001032780075 711937731 /nfs/dbraw/zinc/93/77/31/711937731.db2.gz UJPLLBXXHQNHNE-RYUDHWBXSA-N 1 2 243.310 0.855 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1c[nH]cc1C ZINC001032780075 711937732 /nfs/dbraw/zinc/93/77/32/711937732.db2.gz UJPLLBXXHQNHNE-RYUDHWBXSA-N 1 2 243.310 0.855 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1ccon1 ZINC001038081830 711949959 /nfs/dbraw/zinc/94/99/59/711949959.db2.gz AEXZTCQDIWXNAP-VIFPVBQESA-N 1 2 219.244 0.112 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1ccon1 ZINC001038081830 711949960 /nfs/dbraw/zinc/94/99/60/711949960.db2.gz AEXZTCQDIWXNAP-VIFPVBQESA-N 1 2 219.244 0.112 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)Cc2ccc[nH]2)CC1 ZINC000089571817 712025162 /nfs/dbraw/zinc/02/51/62/712025162.db2.gz UDKQALYHEKUGBZ-UHFFFAOYSA-N 1 2 231.299 0.335 20 30 BCEDLO C#CCCCS(=O)(=O)NCc1c[nH+]cn1C ZINC000710285561 712250933 /nfs/dbraw/zinc/25/09/33/712250933.db2.gz LAKYMORNPSZTQW-UHFFFAOYSA-N 1 2 241.316 0.253 20 30 BCEDLO C#CC[C@@H](COC)Nc1[nH+]cnc2c1cnn2C ZINC000716416678 712559758 /nfs/dbraw/zinc/55/97/58/712559758.db2.gz IJDRHIMLMCNYEK-VIFPVBQESA-N 1 2 245.286 0.814 20 30 BCEDLO C#CCC1(O)CC[NH+](Cc2cnn(C)n2)CC1 ZINC000880484491 712633382 /nfs/dbraw/zinc/63/33/82/712633382.db2.gz XLETZXIXFHAKQT-UHFFFAOYSA-N 1 2 234.303 0.165 20 30 BCEDLO C#CC1(F)CN(C(=O)CCc2c[nH]c[nH+]2)C1 ZINC000881941110 712635083 /nfs/dbraw/zinc/63/50/83/712635083.db2.gz YBMCKJDIKNEGPV-UHFFFAOYSA-N 1 2 221.235 0.526 20 30 BCEDLO C#CC1(F)CN(C(=O)CCc2c[nH+]c[nH]2)C1 ZINC000881941110 712635085 /nfs/dbraw/zinc/63/50/85/712635085.db2.gz YBMCKJDIKNEGPV-UHFFFAOYSA-N 1 2 221.235 0.526 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1ccno1)[C@@H]1CCCO1 ZINC000380110480 712687646 /nfs/dbraw/zinc/68/76/46/712687646.db2.gz RSYJTCKBHUOPIN-MNOVXSKESA-N 1 2 206.245 0.945 20 30 BCEDLO CC[N@H+](C[C@H](C)C#N)C[C@@](C)(O)C(C)=O ZINC000332462668 136208009 /nfs/dbraw/zinc/20/80/09/136208009.db2.gz JFQQHKRTEJTDNL-MWLCHTKSSA-N 1 2 212.293 0.808 20 30 BCEDLO CC[N@@H+](C[C@H](C)C#N)C[C@@](C)(O)C(C)=O ZINC000332462668 136208010 /nfs/dbraw/zinc/20/80/10/136208010.db2.gz JFQQHKRTEJTDNL-MWLCHTKSSA-N 1 2 212.293 0.808 20 30 BCEDLO Cc1cc(N)nc(SCC(=O)NCC#N)[nH+]1 ZINC000076609816 136208339 /nfs/dbraw/zinc/20/83/39/136208339.db2.gz CHIOGAFGNWQOTF-UHFFFAOYSA-N 1 2 237.288 0.099 20 30 BCEDLO C#CCN(CC#C)CCC[NH+]1CCOCC1 ZINC000174523229 192025611 /nfs/dbraw/zinc/02/56/11/192025611.db2.gz AHZDKIOAWHWFBA-UHFFFAOYSA-N 1 2 220.316 0.277 20 30 BCEDLO C[C@H](CCC#N)[NH+]1CCS(=O)CC1 ZINC000307685018 349451229 /nfs/dbraw/zinc/45/12/29/349451229.db2.gz XGEYMGRPGXABCD-SECBINFHSA-N 1 2 200.307 0.743 20 30 BCEDLO CCc1c[nH]c(CC(=O)N2CC(CC#N)C2)[nH+]1 ZINC000602180881 349467302 /nfs/dbraw/zinc/46/73/02/349467302.db2.gz WBKDDHYXLXOGBY-UHFFFAOYSA-N 1 2 232.287 0.887 20 30 BCEDLO C=C[C@@H](C)Nc1nc2c(cnn2C)c(N)[nH+]1 ZINC000302907181 136215029 /nfs/dbraw/zinc/21/50/29/136215029.db2.gz XNBYQCYRHLIIFF-ZCFIWIBFSA-N 1 2 218.264 0.932 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)COCC(F)F ZINC000602335918 349509564 /nfs/dbraw/zinc/50/95/64/349509564.db2.gz VOODQWHPUMPRCF-SNVBAGLBSA-N 1 2 249.261 0.228 20 30 BCEDLO CC[N@H+](C[C@@H](C)C#N)[C@@H](C)C(=O)NC(=O)NC ZINC000042449709 398172316 /nfs/dbraw/zinc/17/23/16/398172316.db2.gz DQZJWXAPFBOVSO-IUCAKERBSA-N 1 2 240.307 0.312 20 30 BCEDLO CC[N@@H+](C[C@@H](C)C#N)[C@@H](C)C(=O)NC(=O)NC ZINC000042449709 398172319 /nfs/dbraw/zinc/17/23/19/398172319.db2.gz DQZJWXAPFBOVSO-IUCAKERBSA-N 1 2 240.307 0.312 20 30 BCEDLO COCC#CC[N@@H+]1CCOC2(CCC2)C1 ZINC000677990633 488170793 /nfs/dbraw/zinc/17/07/93/488170793.db2.gz VPMZSQPLYATAJF-UHFFFAOYSA-N 1 2 209.289 0.891 20 30 BCEDLO COCC#CC[N@H+]1CCOC2(CCC2)C1 ZINC000677990633 488170798 /nfs/dbraw/zinc/17/07/98/488170798.db2.gz VPMZSQPLYATAJF-UHFFFAOYSA-N 1 2 209.289 0.891 20 30 BCEDLO N#CCC[N@H+]1CCC[C@H](N2CCCC2=O)C1 ZINC000111295751 136221471 /nfs/dbraw/zinc/22/14/71/136221471.db2.gz GWSGRKUCZRFBJQ-NSHDSACASA-N 1 2 221.304 0.987 20 30 BCEDLO N#CCC[N@@H+]1CCC[C@H](N2CCCC2=O)C1 ZINC000111295751 136221472 /nfs/dbraw/zinc/22/14/72/136221472.db2.gz GWSGRKUCZRFBJQ-NSHDSACASA-N 1 2 221.304 0.987 20 30 BCEDLO N#CC1(CNC(=O)Cn2cc[nH+]c2)CCC1 ZINC000576405789 365588229 /nfs/dbraw/zinc/58/82/29/365588229.db2.gz SWIKVTRNSYWDNS-UHFFFAOYSA-N 1 2 218.260 0.693 20 30 BCEDLO CC(=O)[C@](C)(O)C[N@@H+]1CCC[C@@](C)(C#N)C1 ZINC000649423093 398223013 /nfs/dbraw/zinc/22/30/13/398223013.db2.gz JXSOXUXXWIIUDD-NWDGAFQWSA-N 1 2 224.304 0.952 20 30 BCEDLO CC(=O)[C@](C)(O)C[N@H+]1CCC[C@@](C)(C#N)C1 ZINC000649423093 398223017 /nfs/dbraw/zinc/22/30/17/398223017.db2.gz JXSOXUXXWIIUDD-NWDGAFQWSA-N 1 2 224.304 0.952 20 30 BCEDLO CC#CCNC(=O)C(C)(C)[NH+]1CCOCC1 ZINC000283271900 136228649 /nfs/dbraw/zinc/22/86/49/136228649.db2.gz RQHFLAKOESOLJF-UHFFFAOYSA-N 1 2 224.304 0.237 20 30 BCEDLO C[C@@H](CCC#N)C[NH+]1CCS(=O)CC1 ZINC000602467646 349539914 /nfs/dbraw/zinc/53/99/14/349539914.db2.gz YHLNQEQATCNQDI-JTQLQIEISA-N 1 2 214.334 0.991 20 30 BCEDLO COCC#CC[N@@H+]1CCO[C@@](C)(COC)C1 ZINC000626176714 346826559 /nfs/dbraw/zinc/82/65/59/346826559.db2.gz VNOQXSZJMSTSSQ-GFCCVEGCSA-N 1 2 227.304 0.374 20 30 BCEDLO COCC#CC[N@H+]1CCO[C@@](C)(COC)C1 ZINC000626176714 346826562 /nfs/dbraw/zinc/82/65/62/346826562.db2.gz VNOQXSZJMSTSSQ-GFCCVEGCSA-N 1 2 227.304 0.374 20 30 BCEDLO Cc1[nH]c(CN2CCO[C@H](C#N)C2)[nH+]c1C ZINC000600118597 342674635 /nfs/dbraw/zinc/67/46/35/342674635.db2.gz ZAUNMYFEBUSXDK-SNVBAGLBSA-N 1 2 220.276 0.751 20 30 BCEDLO N#C[C@@H]1CCC[C@H]([NH2+]Cc2c[nH]nn2)C1 ZINC000600177029 342696439 /nfs/dbraw/zinc/69/64/39/342696439.db2.gz LSZYVNGHKUPCLK-BDAKNGLRSA-N 1 2 205.265 0.977 20 30 BCEDLO N#C[C@@H]1CCC[C@H]([NH2+]Cc2cn[nH]n2)C1 ZINC000600177029 342696441 /nfs/dbraw/zinc/69/64/41/342696441.db2.gz LSZYVNGHKUPCLK-BDAKNGLRSA-N 1 2 205.265 0.977 20 30 BCEDLO C#CCN(CC)C(=O)N[C@H](C)Cn1cc[nH+]c1 ZINC000056664846 398276555 /nfs/dbraw/zinc/27/65/55/398276555.db2.gz JOTZEHAPAALNNB-LLVKDONJSA-N 1 2 234.303 0.936 20 30 BCEDLO Cc1cc(C(=O)N[C@@](C)(C#N)C[NH+](C)C)ncn1 ZINC000583938504 342728800 /nfs/dbraw/zinc/72/88/00/342728800.db2.gz ZIJQWQDHGGHHSV-LBPRGKRZSA-N 1 2 247.302 0.359 20 30 BCEDLO C#Cc1ccc(NCC[NH+]2CCOCC2)nc1 ZINC000149384420 342793263 /nfs/dbraw/zinc/79/32/63/342793263.db2.gz KRCDHLODDHYBTO-UHFFFAOYSA-N 1 2 231.299 0.807 20 30 BCEDLO N#CC1(C(=O)NCC[NH+]2CCOCC2)CCC1 ZINC000083795474 398285906 /nfs/dbraw/zinc/28/59/06/398285906.db2.gz UWJVMEGRVBUEOD-UHFFFAOYSA-N 1 2 237.303 0.129 20 30 BCEDLO C=CCC[C@H](O)C[N@@H+]1CC[S@](=O)[C@H](C)C1 ZINC000351333209 136244435 /nfs/dbraw/zinc/24/44/35/136244435.db2.gz UPGHXXGQQBOIDZ-ZETOZRRWSA-N 1 2 231.361 0.766 20 30 BCEDLO C=CCC[C@H](O)C[N@H+]1CC[S@](=O)[C@H](C)C1 ZINC000351333209 136244436 /nfs/dbraw/zinc/24/44/36/136244436.db2.gz UPGHXXGQQBOIDZ-ZETOZRRWSA-N 1 2 231.361 0.766 20 30 BCEDLO COC[C@H]([NH2+]C1CCC(C#N)CC1)C(=O)OC ZINC000602632090 349649217 /nfs/dbraw/zinc/64/92/17/349649217.db2.gz DQDNTXFRDZFRLV-ILDUYXDCSA-N 1 2 240.303 0.846 20 30 BCEDLO N#CC1(CC(=O)N2CC(n3cc[nH+]c3)C2)CC1 ZINC000590253524 346892053 /nfs/dbraw/zinc/89/20/53/346892053.db2.gz DWSNJLFUGDIKCQ-UHFFFAOYSA-N 1 2 230.271 0.960 20 30 BCEDLO C=CC[N@@H+](C)[C@H](C)CS(=O)(=O)CC ZINC000113004548 346902979 /nfs/dbraw/zinc/90/29/79/346902979.db2.gz NZMRCGJLTMATSQ-SECBINFHSA-N 1 2 205.323 0.927 20 30 BCEDLO C=CC[N@H+](C)[C@H](C)CS(=O)(=O)CC ZINC000113004548 346902982 /nfs/dbraw/zinc/90/29/82/346902982.db2.gz NZMRCGJLTMATSQ-SECBINFHSA-N 1 2 205.323 0.927 20 30 BCEDLO CC(C)(CN1CC(CC#N)C1)[NH+]1CCOCC1 ZINC000602706693 349700017 /nfs/dbraw/zinc/70/00/17/349700017.db2.gz HMUUZWWSHVNUTM-UHFFFAOYSA-N 1 2 237.347 0.943 20 30 BCEDLO CC1([NH2+]Cc2cccc(C#N)n2)COC1 ZINC000602739971 349709224 /nfs/dbraw/zinc/70/92/24/349709224.db2.gz OLDQQTHNWWEBEY-UHFFFAOYSA-N 1 2 203.245 0.832 20 30 BCEDLO N#CCC1(C[N@H+]2CCSC[C@@H]2C(N)=O)CC1 ZINC000602797291 349738747 /nfs/dbraw/zinc/73/87/47/349738747.db2.gz GHTZDIZWFQQVLQ-SECBINFHSA-N 1 2 239.344 0.583 20 30 BCEDLO N#CCC1(C[N@@H+]2CCSC[C@@H]2C(N)=O)CC1 ZINC000602797291 349738749 /nfs/dbraw/zinc/73/87/49/349738749.db2.gz GHTZDIZWFQQVLQ-SECBINFHSA-N 1 2 239.344 0.583 20 30 BCEDLO CC#CC[NH+]1CCN(c2nccnn2)CC1 ZINC000625638821 344022461 /nfs/dbraw/zinc/02/24/61/344022461.db2.gz NLKXOIGXKCLQTD-UHFFFAOYSA-N 1 2 217.276 0.017 20 30 BCEDLO C[C@H](CC#N)[NH2+][C@H](C)C(=O)NC[C@H]1CCCO1 ZINC000602861293 349772463 /nfs/dbraw/zinc/77/24/63/349772463.db2.gz GAMXLDVUWJEFQT-GMTAPVOTSA-N 1 2 239.319 0.562 20 30 BCEDLO C[C@H]1C[NH+](Cc2cncn2C)C[C@H](C)N1CC#N ZINC000602861840 349773413 /nfs/dbraw/zinc/77/34/13/349773413.db2.gz MCPWXKXADOXFKG-RYUDHWBXSA-N 1 2 247.346 0.838 20 30 BCEDLO C[C@H]1CN(Cc2c[nH+]cn2C)C[C@H](C)N1CC#N ZINC000602861840 349773416 /nfs/dbraw/zinc/77/34/16/349773416.db2.gz MCPWXKXADOXFKG-RYUDHWBXSA-N 1 2 247.346 0.838 20 30 BCEDLO O=C(C[C@@H]1CCOC1)NCC[NH+]1CCOCC1 ZINC000329801122 136263172 /nfs/dbraw/zinc/26/31/72/136263172.db2.gz YPQZBZNNYLSKOE-NSHDSACASA-N 1 2 242.319 0.702 20 30 BCEDLO CC(C)NC(=O)NC(=O)[C@@H](C)[NH2+][C@H](C)CC#N ZINC000602862949 349774349 /nfs/dbraw/zinc/77/43/49/349774349.db2.gz LFOMCHDCOZYJTD-RKDXNWHRSA-N 1 2 240.307 0.501 20 30 BCEDLO C[C@@H]1CN(Cc2[nH+]ccn2C)C[C@@H](C)N1CC#N ZINC000602848726 349783962 /nfs/dbraw/zinc/78/39/62/349783962.db2.gz HYIIMYRBIVOGQQ-VXGBXAGGSA-N 1 2 247.346 0.838 20 30 BCEDLO C[C@@H]1C[NH+](Cc2nccn2C)C[C@@H](C)N1CC#N ZINC000602848726 349783965 /nfs/dbraw/zinc/78/39/65/349783965.db2.gz HYIIMYRBIVOGQQ-VXGBXAGGSA-N 1 2 247.346 0.838 20 30 BCEDLO N#CCC(=O)N1CC[NH+](CC2(CC#N)CC2)CC1 ZINC000602843561 349781343 /nfs/dbraw/zinc/78/13/43/349781343.db2.gz XJKRGRNJWYBDCE-UHFFFAOYSA-N 1 2 246.314 0.738 20 30 BCEDLO COC(=O)[C@H](C)[NH+]1C[C@H](C)N(CC#N)[C@@H](C)C1 ZINC000602855214 349787864 /nfs/dbraw/zinc/78/78/64/349787864.db2.gz GNEBGMFZGCLQCA-DCAQKATOSA-N 1 2 239.319 0.466 20 30 BCEDLO C[C@@H]1C[NH+](Cc2cn(C)nn2)C[C@@H](C)N1CC#N ZINC000602853375 349787043 /nfs/dbraw/zinc/78/70/43/349787043.db2.gz IBGMUKXBNGUORH-GHMZBOCLSA-N 1 2 248.334 0.233 20 30 BCEDLO C[N@H+](CCC#N)CCN1C(=O)NC(C)(C)C1=O ZINC000177189292 346923573 /nfs/dbraw/zinc/92/35/73/346923573.db2.gz LXKHSSHWYOUDKC-UHFFFAOYSA-N 1 2 238.291 0.162 20 30 BCEDLO C[N@@H+](CCC#N)CCN1C(=O)NC(C)(C)C1=O ZINC000177189292 346923574 /nfs/dbraw/zinc/92/35/74/346923574.db2.gz LXKHSSHWYOUDKC-UHFFFAOYSA-N 1 2 238.291 0.162 20 30 BCEDLO C=C(C)Cn1cc(C[N@@H+](C)CCOC)nn1 ZINC000640803752 362051364 /nfs/dbraw/zinc/05/13/64/362051364.db2.gz ORENFLWCXCIKJQ-UHFFFAOYSA-N 1 2 224.308 0.932 20 30 BCEDLO C=C(C)Cn1cc(C[N@H+](C)CCOC)nn1 ZINC000640803752 362051369 /nfs/dbraw/zinc/05/13/69/362051369.db2.gz ORENFLWCXCIKJQ-UHFFFAOYSA-N 1 2 224.308 0.932 20 30 BCEDLO C=C(C)Cn1cc([C@H]2COCC[NH2+]2)nn1 ZINC000640803767 362051422 /nfs/dbraw/zinc/05/14/22/362051422.db2.gz OUILGABLQZEAOD-SNVBAGLBSA-N 1 2 208.265 0.515 20 30 BCEDLO C[C@H](CC#N)[NH2+][C@@H](C)C(=O)N(C)CCC#N ZINC000602863704 349796068 /nfs/dbraw/zinc/79/60/68/349796068.db2.gz PLZGBIAOJSYQMT-ZJUUUORDSA-N 1 2 222.292 0.639 20 30 BCEDLO C#CCNC(=O)N[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000377328311 136269742 /nfs/dbraw/zinc/26/97/42/136269742.db2.gz ATUMZEXERZWFGE-QMMMGPOBSA-N 1 2 218.260 0.199 20 30 BCEDLO C#CCNC(=O)N[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000377328311 136269743 /nfs/dbraw/zinc/26/97/43/136269743.db2.gz ATUMZEXERZWFGE-QMMMGPOBSA-N 1 2 218.260 0.199 20 30 BCEDLO C[C@H](CC#N)[NH2+]CC(=O)N[C@](C)(C#N)C1CC1 ZINC000602865557 349797965 /nfs/dbraw/zinc/79/79/65/349797965.db2.gz WIOZILUKBNKARV-BXKDBHETSA-N 1 2 234.303 0.687 20 30 BCEDLO NC(COc1cc(F)cc(F)c1)=[NH+]OCCO ZINC000186837534 136275501 /nfs/dbraw/zinc/27/55/01/136275501.db2.gz DVZIQHYGLYXTFT-UHFFFAOYSA-N 1 2 246.213 0.625 20 30 BCEDLO Cn1nnnc1C[N@H+](C)[C@H]1CC[C@H](C#N)C1 ZINC000339016571 136279709 /nfs/dbraw/zinc/27/97/09/136279709.db2.gz CGPOTCXBJWNWEO-IUCAKERBSA-N 1 2 220.280 0.334 20 30 BCEDLO Cn1nnnc1C[N@@H+](C)[C@H]1CC[C@H](C#N)C1 ZINC000339016571 136279710 /nfs/dbraw/zinc/27/97/10/136279710.db2.gz CGPOTCXBJWNWEO-IUCAKERBSA-N 1 2 220.280 0.334 20 30 BCEDLO Cn1nnnc1C[N@H+](C)[C@@H]1CC[C@H](C#N)C1 ZINC000339016569 136280123 /nfs/dbraw/zinc/28/01/23/136280123.db2.gz CGPOTCXBJWNWEO-DTWKUNHWSA-N 1 2 220.280 0.334 20 30 BCEDLO Cn1nnnc1C[N@@H+](C)[C@@H]1CC[C@H](C#N)C1 ZINC000339016569 136280124 /nfs/dbraw/zinc/28/01/24/136280124.db2.gz CGPOTCXBJWNWEO-DTWKUNHWSA-N 1 2 220.280 0.334 20 30 BCEDLO C=C[C@@H](CO)Nc1ncnc2c1C[N@H+](C)CC2 ZINC000291041570 136288070 /nfs/dbraw/zinc/28/80/70/136288070.db2.gz CPJMNQIJTHTYCT-VIFPVBQESA-N 1 2 234.303 0.423 20 30 BCEDLO C=C[C@@H](CO)Nc1ncnc2c1C[N@@H+](C)CC2 ZINC000291041570 136288071 /nfs/dbraw/zinc/28/80/71/136288071.db2.gz CPJMNQIJTHTYCT-VIFPVBQESA-N 1 2 234.303 0.423 20 30 BCEDLO C[C@@H](CC#N)[NH2+]CC(=O)Nc1ccccn1 ZINC000602871802 349803271 /nfs/dbraw/zinc/80/32/71/349803271.db2.gz XFMAMJKMATYCNJ-VIFPVBQESA-N 1 2 218.260 0.912 20 30 BCEDLO COc1cncc(C[NH2+][C@@H](C)CC#N)n1 ZINC000602871835 349803335 /nfs/dbraw/zinc/80/33/35/349803335.db2.gz XXDUFPKTZXUZMZ-QMMMGPOBSA-N 1 2 206.249 0.877 20 30 BCEDLO Cc1c[nH]nc1C[NH+]1CCN(CC#N)CC1 ZINC000284330188 136287339 /nfs/dbraw/zinc/28/73/39/136287339.db2.gz XAKPQCVUURNPJS-UHFFFAOYSA-N 1 2 219.292 0.359 20 30 BCEDLO C=C(C)CCn1cc([C@H]2COCC[NH2+]2)nn1 ZINC000641069900 362181690 /nfs/dbraw/zinc/18/16/90/362181690.db2.gz SCHYIZDEJXLPRO-LLVKDONJSA-N 1 2 222.292 0.905 20 30 BCEDLO C#CC[NH+](CC#C)[C@@H](C)C(=O)NCCCOC ZINC000299198960 343395014 /nfs/dbraw/zinc/39/50/14/343395014.db2.gz FSYYFKURHQDOAY-LBPRGKRZSA-N 1 2 236.315 0.096 20 30 BCEDLO C#CC[NH+](CC#C)[C@H]1CCCCNC1=O ZINC000299215174 343398070 /nfs/dbraw/zinc/39/80/70/343398070.db2.gz HVUUYCUCHLEFGC-NSHDSACASA-N 1 2 204.273 0.224 20 30 BCEDLO C#CC[NH+](CC#C)[C@@H]1CCCCNC1=O ZINC000299215171 343398089 /nfs/dbraw/zinc/39/80/89/343398089.db2.gz HVUUYCUCHLEFGC-LLVKDONJSA-N 1 2 204.273 0.224 20 30 BCEDLO CC#CC[NH2+]Cc1cn(CC[C@@H](C)O)nn1 ZINC000641088907 362212782 /nfs/dbraw/zinc/21/27/82/362212782.db2.gz AOJNJHMGIPSNLT-SNVBAGLBSA-N 1 2 222.292 0.162 20 30 BCEDLO CCOC(=O)C[C@H](O)C[N@H+](C)CCC#N ZINC000135016681 343448219 /nfs/dbraw/zinc/44/82/19/343448219.db2.gz SXNZKHNZDSAYMU-VIFPVBQESA-N 1 2 214.265 0.146 20 30 BCEDLO CCOC(=O)C[C@H](O)C[N@@H+](C)CCC#N ZINC000135016681 343448221 /nfs/dbraw/zinc/44/82/21/343448221.db2.gz SXNZKHNZDSAYMU-VIFPVBQESA-N 1 2 214.265 0.146 20 30 BCEDLO CCN1CCOC[C@H]1C(=O)NCc1[nH]cc[nH+]1 ZINC000329408022 136365500 /nfs/dbraw/zinc/36/55/00/136365500.db2.gz XNZDFMKACNLVQY-VIFPVBQESA-N 1 2 238.291 0.587 20 30 BCEDLO COC(=O)[C@H]1[C@H](O)CCC[N@@H+]1CCCC#N ZINC000189551127 136372348 /nfs/dbraw/zinc/37/23/48/136372348.db2.gz JGTZQEWTRFYYNI-NXEZZACHSA-N 1 2 226.276 0.288 20 30 BCEDLO COC(=O)[C@H]1[C@H](O)CCC[N@H+]1CCCC#N ZINC000189551127 136372349 /nfs/dbraw/zinc/37/23/49/136372349.db2.gz JGTZQEWTRFYYNI-NXEZZACHSA-N 1 2 226.276 0.288 20 30 BCEDLO COCC[N@H+](CCC#N)CCn1cccn1 ZINC000070846224 343513341 /nfs/dbraw/zinc/51/33/41/343513341.db2.gz PVJZDGXOWXSRBO-UHFFFAOYSA-N 1 2 222.292 0.745 20 30 BCEDLO COCC[N@@H+](CCC#N)CCn1cccn1 ZINC000070846224 343513343 /nfs/dbraw/zinc/51/33/43/343513343.db2.gz PVJZDGXOWXSRBO-UHFFFAOYSA-N 1 2 222.292 0.745 20 30 BCEDLO N#CCCC[N@@H+]1CCO[C@@H](Cn2ccnn2)C1 ZINC000602903701 349817648 /nfs/dbraw/zinc/81/76/48/349817648.db2.gz AMIZWPJIIPJHNE-LLVKDONJSA-N 1 2 235.291 0.283 20 30 BCEDLO N#CCCC[N@H+]1CCO[C@@H](Cn2ccnn2)C1 ZINC000602903701 349817650 /nfs/dbraw/zinc/81/76/50/349817650.db2.gz AMIZWPJIIPJHNE-LLVKDONJSA-N 1 2 235.291 0.283 20 30 BCEDLO COC(=O)[C@]1(C)C[C@@H](OC)C[N@@H+]1CCCC#N ZINC000602958163 349829708 /nfs/dbraw/zinc/82/97/08/349829708.db2.gz WXSYKOZOEGMCDO-PWSUYJOCSA-N 1 2 240.303 0.943 20 30 BCEDLO COC(=O)[C@]1(C)C[C@@H](OC)C[N@H+]1CCCC#N ZINC000602958163 349829709 /nfs/dbraw/zinc/82/97/09/349829709.db2.gz WXSYKOZOEGMCDO-PWSUYJOCSA-N 1 2 240.303 0.943 20 30 BCEDLO CNS(=O)(=O)CC[N@H+](C)[C@@H]1CCC[C@@H]1C#N ZINC000602982689 349835384 /nfs/dbraw/zinc/83/53/84/349835384.db2.gz WVDVGAFPVSXCRJ-NXEZZACHSA-N 1 2 245.348 0.160 20 30 BCEDLO CNS(=O)(=O)CC[N@@H+](C)[C@@H]1CCC[C@@H]1C#N ZINC000602982689 349835385 /nfs/dbraw/zinc/83/53/85/349835385.db2.gz WVDVGAFPVSXCRJ-NXEZZACHSA-N 1 2 245.348 0.160 20 30 BCEDLO CNS(=O)(=O)CC[N@H+](C)[C@H]1CCC[C@H]1C#N ZINC000602982690 349835507 /nfs/dbraw/zinc/83/55/07/349835507.db2.gz WVDVGAFPVSXCRJ-UWVGGRQHSA-N 1 2 245.348 0.160 20 30 BCEDLO CNS(=O)(=O)CC[N@@H+](C)[C@H]1CCC[C@H]1C#N ZINC000602982690 349835511 /nfs/dbraw/zinc/83/55/11/349835511.db2.gz WVDVGAFPVSXCRJ-UWVGGRQHSA-N 1 2 245.348 0.160 20 30 BCEDLO C=CC[NH+]1CCN(CC(=O)N2CCCC2)CC1 ZINC000061798416 343729113 /nfs/dbraw/zinc/72/91/13/343729113.db2.gz FCNNDNPBQLWEDP-UHFFFAOYSA-N 1 2 237.347 0.412 20 30 BCEDLO C=CCN1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000061798416 343729114 /nfs/dbraw/zinc/72/91/14/343729114.db2.gz FCNNDNPBQLWEDP-UHFFFAOYSA-N 1 2 237.347 0.412 20 30 BCEDLO N#CCCN1CC[NH+](Cc2cccnc2N)CC1 ZINC000603018531 349858147 /nfs/dbraw/zinc/85/81/47/349858147.db2.gz UVIXGVZYCPZETM-UHFFFAOYSA-N 1 2 245.330 0.695 20 30 BCEDLO O=C(NO)c1ccc(-n2cc[nH+]c2)cn1 ZINC000671996903 488234724 /nfs/dbraw/zinc/23/47/24/488234724.db2.gz WMJGVHHENICACJ-UHFFFAOYSA-N 1 2 204.189 0.386 20 30 BCEDLO Cn1cc[nH+]c1CNc1ccncc1C#N ZINC000393815570 343970764 /nfs/dbraw/zinc/97/07/64/343970764.db2.gz WRZOSFDAKDPXJU-UHFFFAOYSA-N 1 2 213.244 0.721 20 30 BCEDLO C[N@@H+]1CCOC[C@H]1CNC(=O)CC(C)(C)C#N ZINC000600420778 343963985 /nfs/dbraw/zinc/96/39/85/343963985.db2.gz KZEAVTKWTDLFJQ-SNVBAGLBSA-N 1 2 239.319 0.373 20 30 BCEDLO C[N@H+]1CCOC[C@H]1CNC(=O)CC(C)(C)C#N ZINC000600420778 343963988 /nfs/dbraw/zinc/96/39/88/343963988.db2.gz KZEAVTKWTDLFJQ-SNVBAGLBSA-N 1 2 239.319 0.373 20 30 BCEDLO CC[N@@H+](CCC#N)CCCS(=O)(=O)N(C)C ZINC000081514013 344144000 /nfs/dbraw/zinc/14/40/00/344144000.db2.gz FHFTXZLBEDRFAQ-UHFFFAOYSA-N 1 2 247.364 0.503 20 30 BCEDLO CC[N@H+](CCC#N)CCCS(=O)(=O)N(C)C ZINC000081514013 344144002 /nfs/dbraw/zinc/14/40/02/344144002.db2.gz FHFTXZLBEDRFAQ-UHFFFAOYSA-N 1 2 247.364 0.503 20 30 BCEDLO C=CC[C@@H](C)NS(=O)(=O)CCn1cc[nH+]c1 ZINC000641333392 362366170 /nfs/dbraw/zinc/36/61/70/362366170.db2.gz GJHQXISSNKMZQN-SNVBAGLBSA-N 1 2 243.332 0.767 20 30 BCEDLO C[C@H](Cn1cc[nH+]c1)NC(=O)CSCC#N ZINC000042536114 344461828 /nfs/dbraw/zinc/46/18/28/344461828.db2.gz BYXYESHJUZLWRI-SECBINFHSA-N 1 2 238.316 0.645 20 30 BCEDLO CC1(C)C[N@H+](CCNC(=O)CC#N)CCO1 ZINC000408307026 344478753 /nfs/dbraw/zinc/47/87/53/344478753.db2.gz FVDKDLIFLFDZNG-UHFFFAOYSA-N 1 2 225.292 0.127 20 30 BCEDLO CC1(C)C[N@@H+](CCNC(=O)CC#N)CCO1 ZINC000408307026 344478754 /nfs/dbraw/zinc/47/87/54/344478754.db2.gz FVDKDLIFLFDZNG-UHFFFAOYSA-N 1 2 225.292 0.127 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)N(CC)CC)CC1 ZINC000045914707 344576321 /nfs/dbraw/zinc/57/63/21/344576321.db2.gz OFKDRPDVHOVTFN-UHFFFAOYSA-N 1 2 223.320 0.699 20 30 BCEDLO C=C[C@H]([NH2+][C@@H]1CCC[C@H]1CCO)C(=O)OC ZINC000381703533 344537592 /nfs/dbraw/zinc/53/75/92/344537592.db2.gz ISVGBFHCXXNTLN-GARJFASQSA-N 1 2 227.304 0.855 20 30 BCEDLO C[C@@H](CC#N)[NH2+]CC(=O)N(C)CC(F)(F)F ZINC000381711443 344538406 /nfs/dbraw/zinc/53/84/06/344538406.db2.gz KGSRHRRUQBQJSQ-ZETCQYMHSA-N 1 2 237.225 0.899 20 30 BCEDLO CCC[C@@H]1C(=O)NCC[N@H+]1CCCC#N ZINC000152445139 344566418 /nfs/dbraw/zinc/56/64/18/344566418.db2.gz LIRCDJRFEJCYNY-SNVBAGLBSA-N 1 2 209.293 0.891 20 30 BCEDLO CCC[C@@H]1C(=O)NCC[N@@H+]1CCCC#N ZINC000152445139 344566419 /nfs/dbraw/zinc/56/64/19/344566419.db2.gz LIRCDJRFEJCYNY-SNVBAGLBSA-N 1 2 209.293 0.891 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCO[C@@H](CCF)C1 ZINC000626000032 344661801 /nfs/dbraw/zinc/66/18/01/344661801.db2.gz HMTGGOYCGQXBGX-JTQLQIEISA-N 1 2 230.283 0.349 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCO[C@@H](CCF)C1 ZINC000626000032 344661802 /nfs/dbraw/zinc/66/18/02/344661802.db2.gz HMTGGOYCGQXBGX-JTQLQIEISA-N 1 2 230.283 0.349 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@@H+]1CCO[C@H](CCF)C1 ZINC000626001478 344662252 /nfs/dbraw/zinc/66/22/52/344662252.db2.gz QZZYRFULHHARDO-WDEREUQCSA-N 1 2 244.310 0.738 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@H+]1CCO[C@H](CCF)C1 ZINC000626001478 344662253 /nfs/dbraw/zinc/66/22/53/344662253.db2.gz QZZYRFULHHARDO-WDEREUQCSA-N 1 2 244.310 0.738 20 30 BCEDLO CC#CC[N@@H+](CC)[C@H](C)CS(C)(=O)=O ZINC000119914613 344677268 /nfs/dbraw/zinc/67/72/68/344677268.db2.gz KKVCIMDONHWSLP-SNVBAGLBSA-N 1 2 217.334 0.765 20 30 BCEDLO CC#CC[N@H+](CC)[C@H](C)CS(C)(=O)=O ZINC000119914613 344677270 /nfs/dbraw/zinc/67/72/70/344677270.db2.gz KKVCIMDONHWSLP-SNVBAGLBSA-N 1 2 217.334 0.765 20 30 BCEDLO C[C@@H]1C[C@H](C(=O)N[C@](C)(C#N)C[NH+](C)C)CO1 ZINC000583384199 344864953 /nfs/dbraw/zinc/86/49/53/344864953.db2.gz KIJMXJRQMJIWQP-JFGNBEQYSA-N 1 2 239.319 0.371 20 30 BCEDLO C#C[C@@H](C)NC(=O)N[C@@H](C)C[NH+]1CCOCC1 ZINC000274869713 166209319 /nfs/dbraw/zinc/20/93/19/166209319.db2.gz AISORRXKEFNXAG-MNOVXSKESA-N 1 2 239.319 0.028 20 30 BCEDLO COc1ccc(CO[NH+]=C(N)CCO)cn1 ZINC000121315038 344920373 /nfs/dbraw/zinc/92/03/73/344920373.db2.gz RAARIONEGNFIRP-UHFFFAOYSA-N 1 2 225.248 0.261 20 30 BCEDLO NC(CCO)=[NH+]OCc1nccn1C(F)F ZINC000121360968 344921688 /nfs/dbraw/zinc/92/16/88/344921688.db2.gz YTRVLEXQUANRRW-UHFFFAOYSA-N 1 2 234.206 0.449 20 30 BCEDLO Cc1cc(NC[C@@]2(O)CCSC2)c(C#N)c[nH+]1 ZINC000425237961 192084649 /nfs/dbraw/zinc/08/46/49/192084649.db2.gz UBKXJMXBAJJYHF-LBPRGKRZSA-N 1 2 249.339 0.964 20 30 BCEDLO Cc1cc(N(C)C[C@H](O)CO)c(C#N)c[nH+]1 ZINC000425243102 192085341 /nfs/dbraw/zinc/08/53/41/192085341.db2.gz DUFLXBHXCJYSIY-JTQLQIEISA-N 1 2 221.260 0.051 20 30 BCEDLO C=CCNC(=O)C(=O)Nc1c[nH+]ccc1OC ZINC000155325854 345077698 /nfs/dbraw/zinc/07/76/98/345077698.db2.gz IOXCPVBSHGPYHF-UHFFFAOYSA-N 1 2 235.243 0.331 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NCc1ccco1 ZINC000079954916 345063959 /nfs/dbraw/zinc/06/39/59/345063959.db2.gz CWNVTXJBTXMIPH-LBPRGKRZSA-N 1 2 232.283 0.993 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NCc1ccco1 ZINC000079954916 345063960 /nfs/dbraw/zinc/06/39/60/345063960.db2.gz CWNVTXJBTXMIPH-LBPRGKRZSA-N 1 2 232.283 0.993 20 30 BCEDLO CC#CCC[N@@H+]1C[C@H](OC)C[C@@H]1C(=O)OC ZINC000155678223 345095030 /nfs/dbraw/zinc/09/50/30/345095030.db2.gz FBNCNJPWJXFGMF-GHMZBOCLSA-N 1 2 225.288 0.662 20 30 BCEDLO CC#CCC[N@H+]1C[C@H](OC)C[C@@H]1C(=O)OC ZINC000155678223 345095034 /nfs/dbraw/zinc/09/50/34/345095034.db2.gz FBNCNJPWJXFGMF-GHMZBOCLSA-N 1 2 225.288 0.662 20 30 BCEDLO C[C@H](NC(=O)CC#N)[C@H](C)[NH+]1CCOCC1 ZINC000408313720 345123962 /nfs/dbraw/zinc/12/39/62/345123962.db2.gz MDGYPPZNUQGJCJ-UWVGGRQHSA-N 1 2 225.292 0.125 20 30 BCEDLO C=C(C)CNC(=O)N1C[C@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000156274436 345143344 /nfs/dbraw/zinc/14/33/44/345143344.db2.gz ZVHAGCVWWVONLL-WDEREUQCSA-N 1 2 239.319 0.287 20 30 BCEDLO C=C(C)CNC(=O)N1C[C@H]2OCC[N@H+](C)[C@H]2C1 ZINC000156274436 345143346 /nfs/dbraw/zinc/14/33/46/345143346.db2.gz ZVHAGCVWWVONLL-WDEREUQCSA-N 1 2 239.319 0.287 20 30 BCEDLO CC(C)(C#N)[NH+]1CCC2(CNC(=O)C2)CC1 ZINC000331694454 534999435 /nfs/dbraw/zinc/99/94/35/534999435.db2.gz ULPLQZOJVBCIGF-UHFFFAOYSA-N 1 2 221.304 0.891 20 30 BCEDLO C=CCCS(=O)(=O)N1CC[NH+](C)CC1 ZINC000096658816 345687902 /nfs/dbraw/zinc/68/79/02/345687902.db2.gz LOIIUVTXAAXXQZ-UHFFFAOYSA-N 1 2 218.322 0.140 20 30 BCEDLO C=CCOCCNC(=O)[C@@H]1C[C@H]1c1c[nH+]c[nH]1 ZINC000635783332 346068361 /nfs/dbraw/zinc/06/83/61/346068361.db2.gz FAIYUNXJRXDVPB-NXEZZACHSA-N 1 2 235.287 0.832 20 30 BCEDLO C=CCOCCNC(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1 ZINC000635783332 346068364 /nfs/dbraw/zinc/06/83/64/346068364.db2.gz FAIYUNXJRXDVPB-NXEZZACHSA-N 1 2 235.287 0.832 20 30 BCEDLO CC[C@@H]1C[N@H+](CC#CCOC)C[C@@H](C)[S@@]1=O ZINC000586779252 346100407 /nfs/dbraw/zinc/10/04/07/346100407.db2.gz HGBRFYKKFVNYOC-HSMVNMDESA-N 1 2 243.372 0.868 20 30 BCEDLO CC[C@@H]1C[N@@H+](CC#CCOC)C[C@@H](C)[S@@]1=O ZINC000586779252 346100411 /nfs/dbraw/zinc/10/04/11/346100411.db2.gz HGBRFYKKFVNYOC-HSMVNMDESA-N 1 2 243.372 0.868 20 30 BCEDLO CC[C@@H]1C[N@H+](CC#CCOC)C[C@@H](C)[S@]1=O ZINC000586779249 346100418 /nfs/dbraw/zinc/10/04/18/346100418.db2.gz HGBRFYKKFVNYOC-XHBSWPGZSA-N 1 2 243.372 0.868 20 30 BCEDLO CC[C@@H]1C[N@@H+](CC#CCOC)C[C@@H](C)[S@]1=O ZINC000586779249 346100419 /nfs/dbraw/zinc/10/04/19/346100419.db2.gz HGBRFYKKFVNYOC-XHBSWPGZSA-N 1 2 243.372 0.868 20 30 BCEDLO C=CC[C@H](CO)NC(=O)Cc1[nH]cc(CC)[nH+]1 ZINC000635794535 346064678 /nfs/dbraw/zinc/06/46/78/346064678.db2.gz AHVPYIGSRCYSSB-SNVBAGLBSA-N 1 2 237.303 0.568 20 30 BCEDLO C=CCNC(=O)C[NH2+]Cc1cnc(C)o1 ZINC000628232560 346185160 /nfs/dbraw/zinc/18/51/60/346185160.db2.gz CTKJACBQRUPXIU-UHFFFAOYSA-N 1 2 209.249 0.375 20 30 BCEDLO CC#CC[C@@H](CO)NC(=O)Cc1[nH]cc(CC)[nH+]1 ZINC000636113306 346323627 /nfs/dbraw/zinc/32/36/27/346323627.db2.gz UAKQYSJYSRHKHT-NSHDSACASA-N 1 2 249.314 0.405 20 30 BCEDLO Cn1c[nH+]cc1CCNC(=O)C1(C#N)CCC1 ZINC000401751735 323119349 /nfs/dbraw/zinc/11/93/49/323119349.db2.gz OIERDYKOXIEIJV-UHFFFAOYSA-N 1 2 232.287 0.773 20 30 BCEDLO C=C[C@@H](CO)[NH2+]Cc1cn(C(C)(C)C)nn1 ZINC000289773705 346356092 /nfs/dbraw/zinc/35/60/92/346356092.db2.gz IYVIQMKBNNMMEX-VIFPVBQESA-N 1 2 224.308 0.670 20 30 BCEDLO C=C[C@H](CO)NC(=O)Cc1[nH]cc(CC)[nH+]1 ZINC000636230127 346362343 /nfs/dbraw/zinc/36/23/43/346362343.db2.gz YXDDGORSXWQGPN-SECBINFHSA-N 1 2 223.276 0.178 20 30 BCEDLO C#CCN(CC)C(=O)[C@@H]1CC(F)(F)C[NH2+]1 ZINC000309514521 347090789 /nfs/dbraw/zinc/09/07/89/347090789.db2.gz QYGCIXDCNVBJKR-QMMMGPOBSA-N 1 2 216.231 0.465 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+](C)CC1(O)CCCC1 ZINC000301013673 346567031 /nfs/dbraw/zinc/56/70/31/346567031.db2.gz HHUSZJKNDMZBNW-JTQLQIEISA-N 1 2 227.304 0.951 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+](C)CC1(O)CCCC1 ZINC000301013673 346567034 /nfs/dbraw/zinc/56/70/34/346567034.db2.gz HHUSZJKNDMZBNW-JTQLQIEISA-N 1 2 227.304 0.951 20 30 BCEDLO Cc1nc(C)c(C[NH+]2CCN(CC#N)CC2)o1 ZINC000589255787 346683037 /nfs/dbraw/zinc/68/30/37/346683037.db2.gz OBCJVTHNIHADPU-UHFFFAOYSA-N 1 2 234.303 0.933 20 30 BCEDLO Cc1cc(N2CCN(CC#N)CC2)nc[nH+]1 ZINC000070994965 133643372 /nfs/dbraw/zinc/64/33/72/133643372.db2.gz LRIMYSSDABWCSS-UHFFFAOYSA-N 1 2 217.276 0.431 20 30 BCEDLO Cc1cc(C(=O)N[C@](C)(C#N)C[NH+](C)C)on1 ZINC000589826900 346741628 /nfs/dbraw/zinc/74/16/28/346741628.db2.gz ADCDASMRLNXONJ-LLVKDONJSA-N 1 2 236.275 0.557 20 30 BCEDLO C[C@@H]1C[C@@H]1C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000589827008 346741661 /nfs/dbraw/zinc/74/16/61/346741661.db2.gz YZIDQUAUEDNFIQ-WCABBAIRSA-N 1 2 209.293 0.602 20 30 BCEDLO C=CCNC(=O)C[NH2+][C@@H](C)c1nnc(C)s1 ZINC000309745943 347153506 /nfs/dbraw/zinc/15/35/06/347153506.db2.gz FOWVXWGAUAAMND-ZETCQYMHSA-N 1 2 240.332 0.799 20 30 BCEDLO C#CCNC(=O)[C@@H]1COCC[N@@H+]1CC1CCC1 ZINC000186936035 347243221 /nfs/dbraw/zinc/24/32/21/347243221.db2.gz WGLHHKZYICWRTR-LBPRGKRZSA-N 1 2 236.315 0.237 20 30 BCEDLO C#CCNC(=O)[C@@H]1COCC[N@H+]1CC1CCC1 ZINC000186936035 347243223 /nfs/dbraw/zinc/24/32/23/347243223.db2.gz WGLHHKZYICWRTR-LBPRGKRZSA-N 1 2 236.315 0.237 20 30 BCEDLO C=CCNC(=O)[C@H]1COCC[N@@H+]1CC1CCC1 ZINC000364297432 347364798 /nfs/dbraw/zinc/36/47/98/347364798.db2.gz XVBASBHSAGHUSH-GFCCVEGCSA-N 1 2 238.331 0.790 20 30 BCEDLO C=CCNC(=O)[C@H]1COCC[N@H+]1CC1CCC1 ZINC000364297432 347364801 /nfs/dbraw/zinc/36/48/01/347364801.db2.gz XVBASBHSAGHUSH-GFCCVEGCSA-N 1 2 238.331 0.790 20 30 BCEDLO CC(C)(C(=O)N1CC(C#N)C1)[NH+]1CCOCC1 ZINC000590485553 347372988 /nfs/dbraw/zinc/37/29/88/347372988.db2.gz NIYXFVCMMLTBBQ-UHFFFAOYSA-N 1 2 237.303 0.079 20 30 BCEDLO C#CCN(CC#C)C(=O)[C@H]1CCc2[nH+]ccn2C1 ZINC000364411786 347415202 /nfs/dbraw/zinc/41/52/02/347415202.db2.gz BQQRFTQZNTZWDY-LBPRGKRZSA-N 1 2 241.294 0.541 20 30 BCEDLO C=C[C@@H]1OCC[C@H]1C(=O)N(C)Cc1c[nH+]c[nH]1 ZINC000616928845 347495703 /nfs/dbraw/zinc/49/57/03/347495703.db2.gz OJUHAXXFJLBUGT-MNOVXSKESA-N 1 2 235.287 0.959 20 30 BCEDLO C=C[C@@H]1OCC[C@H]1C(=O)N(C)Cc1c[nH]c[nH+]1 ZINC000616928845 347495708 /nfs/dbraw/zinc/49/57/08/347495708.db2.gz OJUHAXXFJLBUGT-MNOVXSKESA-N 1 2 235.287 0.959 20 30 BCEDLO COCC#CC[N@@H+]1CC[S@@](=O)C(C)(C)CC1 ZINC000590760515 347523288 /nfs/dbraw/zinc/52/32/88/347523288.db2.gz QISBAADXMLIPTP-MRXNPFEDSA-N 1 2 243.372 0.869 20 30 BCEDLO COCC#CC[N@H+]1CC[S@@](=O)C(C)(C)CC1 ZINC000590760515 347523293 /nfs/dbraw/zinc/52/32/93/347523293.db2.gz QISBAADXMLIPTP-MRXNPFEDSA-N 1 2 243.372 0.869 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@@H+]1CCN(C)C(C)(C)C1 ZINC000491072753 362847430 /nfs/dbraw/zinc/84/74/30/362847430.db2.gz VOKONJAUQJEQDY-LLVKDONJSA-N 1 2 237.347 0.150 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@H+]1CCN(C)C(C)(C)C1 ZINC000491072753 362847436 /nfs/dbraw/zinc/84/74/36/362847436.db2.gz VOKONJAUQJEQDY-LLVKDONJSA-N 1 2 237.347 0.150 20 30 BCEDLO N#CCC[N@H+]1C[C@@H]2CCC[C@@H]2[C@H]1C(N)=O ZINC000364956357 347605562 /nfs/dbraw/zinc/60/55/62/347605562.db2.gz SHYKWOCVPIFXAY-GUBZILKMSA-N 1 2 207.277 0.486 20 30 BCEDLO N#CCC[N@@H+]1C[C@@H]2CCC[C@@H]2[C@H]1C(N)=O ZINC000364956357 347605563 /nfs/dbraw/zinc/60/55/63/347605563.db2.gz SHYKWOCVPIFXAY-GUBZILKMSA-N 1 2 207.277 0.486 20 30 BCEDLO C=CCOCC(=O)NCCCCn1cc[nH+]c1 ZINC000591440577 347661516 /nfs/dbraw/zinc/66/15/16/347661516.db2.gz AUOMVZOQWSACRZ-UHFFFAOYSA-N 1 2 237.303 0.982 20 30 BCEDLO N#CCCCNc1[nH+]cnc2c1OCCN2 ZINC000591155243 347626600 /nfs/dbraw/zinc/62/66/00/347626600.db2.gz YTYFLHCGOSUBTR-UHFFFAOYSA-N 1 2 219.248 0.109 20 30 BCEDLO N#CCCCNc1nc[nH+]c2c1OCCN2 ZINC000591155243 347626602 /nfs/dbraw/zinc/62/66/02/347626602.db2.gz YTYFLHCGOSUBTR-UHFFFAOYSA-N 1 2 219.248 0.109 20 30 BCEDLO C=CCOCCNC(=O)CCn1cc[nH+]c1 ZINC000679520247 488356521 /nfs/dbraw/zinc/35/65/21/488356521.db2.gz WCWITLDWNBBAFG-UHFFFAOYSA-N 1 2 223.276 0.592 20 30 BCEDLO C=C[C@H]([NH2+]CCCCS(C)(=O)=O)C(=O)OC ZINC000591609796 347683382 /nfs/dbraw/zinc/68/33/82/347683382.db2.gz WHIAVQYLXHMPNR-VIFPVBQESA-N 1 2 249.332 0.128 20 30 BCEDLO C[C@H]1C[C@H]([NH2+]CCC#N)C(=O)N1c1cnn(C)c1 ZINC000591745466 347695185 /nfs/dbraw/zinc/69/51/85/347695185.db2.gz AZKCNMKJPWFRCO-ONGXEEELSA-N 1 2 247.302 0.417 20 30 BCEDLO N#Cc1nc(NC(=O)CC2([NH3+])CCC2)[nH]c1C#N ZINC000592259748 347764659 /nfs/dbraw/zinc/76/46/59/347764659.db2.gz ZQJOKRCJRLLRQH-UHFFFAOYSA-N 1 2 244.258 0.363 20 30 BCEDLO N#Cc1cnccc1C[N@@H+](CCO)CCCO ZINC000592070883 347727656 /nfs/dbraw/zinc/72/76/56/347727656.db2.gz SWTQJTQBLKSLOO-UHFFFAOYSA-N 1 2 235.287 0.130 20 30 BCEDLO N#Cc1cnccc1C[N@H+](CCO)CCCO ZINC000592070883 347727658 /nfs/dbraw/zinc/72/76/58/347727658.db2.gz SWTQJTQBLKSLOO-UHFFFAOYSA-N 1 2 235.287 0.130 20 30 BCEDLO C[C@@H](O)C[N@H+](C)Cc1ccncc1C#N ZINC000592073395 347729160 /nfs/dbraw/zinc/72/91/60/347729160.db2.gz XWBAWTUIPPGTPR-SECBINFHSA-N 1 2 205.261 0.766 20 30 BCEDLO C[C@@H](O)C[N@@H+](C)Cc1ccncc1C#N ZINC000592073395 347729163 /nfs/dbraw/zinc/72/91/63/347729163.db2.gz XWBAWTUIPPGTPR-SECBINFHSA-N 1 2 205.261 0.766 20 30 BCEDLO N#Cc1cnccc1C[N@H+]1CC[C@@H](NC(N)=O)C1 ZINC000592086318 347730698 /nfs/dbraw/zinc/73/06/98/347730698.db2.gz NBKQDOKPTKLQFP-LLVKDONJSA-N 1 2 245.286 0.196 20 30 BCEDLO N#Cc1cnccc1C[N@@H+]1CC[C@@H](NC(N)=O)C1 ZINC000592086318 347730702 /nfs/dbraw/zinc/73/07/02/347730702.db2.gz NBKQDOKPTKLQFP-LLVKDONJSA-N 1 2 245.286 0.196 20 30 BCEDLO N#Cc1cnccc1C[N@H+]1CC[C@H](NC(N)=O)C1 ZINC000592086322 347731020 /nfs/dbraw/zinc/73/10/20/347731020.db2.gz NBKQDOKPTKLQFP-NSHDSACASA-N 1 2 245.286 0.196 20 30 BCEDLO N#Cc1cnccc1C[N@@H+]1CC[C@H](NC(N)=O)C1 ZINC000592086322 347731021 /nfs/dbraw/zinc/73/10/21/347731021.db2.gz NBKQDOKPTKLQFP-NSHDSACASA-N 1 2 245.286 0.196 20 30 BCEDLO CC(C)C[N@H+](CC(N)=O)Cc1ccncc1C#N ZINC000592059331 347732601 /nfs/dbraw/zinc/73/26/01/347732601.db2.gz HVSWRVYMHKNBGI-UHFFFAOYSA-N 1 2 246.314 0.897 20 30 BCEDLO CC(C)C[N@@H+](CC(N)=O)Cc1ccncc1C#N ZINC000592059331 347732604 /nfs/dbraw/zinc/73/26/04/347732604.db2.gz HVSWRVYMHKNBGI-UHFFFAOYSA-N 1 2 246.314 0.897 20 30 BCEDLO N#CC[C@]1(O)CC[N@H+](Cc2cscn2)C1 ZINC000592147376 347740120 /nfs/dbraw/zinc/74/01/20/347740120.db2.gz KRADYLYFSAWFJN-JTQLQIEISA-N 1 2 223.301 0.994 20 30 BCEDLO N#CC[C@]1(O)CC[N@@H+](Cc2cscn2)C1 ZINC000592147376 347740123 /nfs/dbraw/zinc/74/01/23/347740123.db2.gz KRADYLYFSAWFJN-JTQLQIEISA-N 1 2 223.301 0.994 20 30 BCEDLO CCOC(=O)[C@H](CC)[N@@H+]1CC[C@](O)(CC#N)C1 ZINC000592151091 347742700 /nfs/dbraw/zinc/74/27/00/347742700.db2.gz LVHZKSFKMDNSQG-CMPLNLGQSA-N 1 2 240.303 0.679 20 30 BCEDLO CCOC(=O)[C@H](CC)[N@H+]1CC[C@](O)(CC#N)C1 ZINC000592151091 347742702 /nfs/dbraw/zinc/74/27/02/347742702.db2.gz LVHZKSFKMDNSQG-CMPLNLGQSA-N 1 2 240.303 0.679 20 30 BCEDLO COc1ncccc1C[N@@H+]1CC[C@](O)(CC#N)C1 ZINC000592155091 347745511 /nfs/dbraw/zinc/74/55/11/347745511.db2.gz XTHKDKABEBRZIT-CYBMUJFWSA-N 1 2 247.298 0.941 20 30 BCEDLO COc1ncccc1C[N@H+]1CC[C@](O)(CC#N)C1 ZINC000592155091 347745513 /nfs/dbraw/zinc/74/55/13/347745513.db2.gz XTHKDKABEBRZIT-CYBMUJFWSA-N 1 2 247.298 0.941 20 30 BCEDLO CC1(C#N)C[NH+](C[C@@H]2CNc3ccnn3C2)C1 ZINC000592516930 347793415 /nfs/dbraw/zinc/79/34/15/347793415.db2.gz HSJIWRKTGZKUAW-JTQLQIEISA-N 1 2 231.303 0.770 20 30 BCEDLO N#CC[C@@]1(O)CC[N@H+](Cc2cc3n(n2)CCC3)C1 ZINC000593034467 347842418 /nfs/dbraw/zinc/84/24/18/347842418.db2.gz IJCYAPNHQRJMEP-CYBMUJFWSA-N 1 2 246.314 0.680 20 30 BCEDLO N#CC[C@@]1(O)CC[N@@H+](Cc2cc3n(n2)CCC3)C1 ZINC000593034467 347842420 /nfs/dbraw/zinc/84/24/20/347842420.db2.gz IJCYAPNHQRJMEP-CYBMUJFWSA-N 1 2 246.314 0.680 20 30 BCEDLO Cc1c(C(=O)N[C@](C)(C#N)C[NH+](C)C)ccn1C ZINC000593153181 347865943 /nfs/dbraw/zinc/86/59/43/347865943.db2.gz MZZZUAQLLRLWLP-CYBMUJFWSA-N 1 2 248.330 0.907 20 30 BCEDLO CC[C@@H]1C[C@H]1C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000593153641 347866158 /nfs/dbraw/zinc/86/61/58/347866158.db2.gz ZBVBKFAMSLTHKL-CKYFFXLPSA-N 1 2 223.320 0.993 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCC[C@@H](OC(F)F)C1 ZINC000679681539 488364247 /nfs/dbraw/zinc/36/42/47/488364247.db2.gz OBMOCMYVIYJBES-SECBINFHSA-N 1 2 248.273 0.992 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCC[C@@H](OC(F)F)C1 ZINC000679681539 488364248 /nfs/dbraw/zinc/36/42/48/488364248.db2.gz OBMOCMYVIYJBES-SECBINFHSA-N 1 2 248.273 0.992 20 30 BCEDLO CC[C@@H](C#N)C(=O)NCC[N@@H+]1CCO[C@@H](C)C1 ZINC000593443373 347892203 /nfs/dbraw/zinc/89/22/03/347892203.db2.gz GNFHVQVSEVZYFP-QWRGUYRKSA-N 1 2 239.319 0.373 20 30 BCEDLO CC[C@@H](C#N)C(=O)NCC[N@H+]1CCO[C@@H](C)C1 ZINC000593443373 347892206 /nfs/dbraw/zinc/89/22/06/347892206.db2.gz GNFHVQVSEVZYFP-QWRGUYRKSA-N 1 2 239.319 0.373 20 30 BCEDLO Cc1cn2c([nH+]1)CN(c1ccnc(C#N)n1)CC2 ZINC000594575056 348074375 /nfs/dbraw/zinc/07/43/75/348074375.db2.gz NPQQUFXADGLUJJ-UHFFFAOYSA-N 1 2 240.270 0.873 20 30 BCEDLO CC1(C)C[NH+](CC(=O)N2CC[C@@](F)(C#N)C2)C1 ZINC000594342812 348036708 /nfs/dbraw/zinc/03/67/08/348036708.db2.gz KXJHKACUCXANNU-GFCCVEGCSA-N 1 2 239.294 0.792 20 30 BCEDLO COCC[N@H+](C)Cc1cn(CCCC#N)nn1 ZINC000594650403 348089342 /nfs/dbraw/zinc/08/93/42/348089342.db2.gz UVXJZTPJULPKPQ-UHFFFAOYSA-N 1 2 237.307 0.660 20 30 BCEDLO COCC[N@@H+](C)Cc1cn(CCCC#N)nn1 ZINC000594650403 348089345 /nfs/dbraw/zinc/08/93/45/348089345.db2.gz UVXJZTPJULPKPQ-UHFFFAOYSA-N 1 2 237.307 0.660 20 30 BCEDLO CCN1CC[C@@H]([N@H+](C)C[C@H](C)C#N)C1=O ZINC000595301721 348219883 /nfs/dbraw/zinc/21/98/83/348219883.db2.gz NPCFYWGWLLMNHF-NXEZZACHSA-N 1 2 209.293 0.699 20 30 BCEDLO CCN1CC[C@@H]([N@@H+](C)C[C@H](C)C#N)C1=O ZINC000595301721 348219885 /nfs/dbraw/zinc/21/98/85/348219885.db2.gz NPCFYWGWLLMNHF-NXEZZACHSA-N 1 2 209.293 0.699 20 30 BCEDLO C=C[C@H](C(=O)OC)N1CCn2c[nH+]cc2C1 ZINC000595491037 348262062 /nfs/dbraw/zinc/26/20/62/348262062.db2.gz QMERBHBMBBGJEQ-SNVBAGLBSA-N 1 2 221.260 0.426 20 30 BCEDLO C[C@@]1(C#N)CCC[N@H+](CCc2c[nH]nn2)C1 ZINC000595428534 348247617 /nfs/dbraw/zinc/24/76/17/348247617.db2.gz YMPTWMGPIKOOIO-NSHDSACASA-N 1 2 219.292 0.973 20 30 BCEDLO C[C@@]1(C#N)CCC[N@@H+](CCc2c[nH]nn2)C1 ZINC000595428534 348247619 /nfs/dbraw/zinc/24/76/19/348247619.db2.gz YMPTWMGPIKOOIO-NSHDSACASA-N 1 2 219.292 0.973 20 30 BCEDLO C[C@@]1(C#N)CCC[N@H+](CCc2cn[nH]n2)C1 ZINC000595428534 348247620 /nfs/dbraw/zinc/24/76/20/348247620.db2.gz YMPTWMGPIKOOIO-NSHDSACASA-N 1 2 219.292 0.973 20 30 BCEDLO C[C@@]1(C#N)CCC[N@@H+](CCc2cn[nH]n2)C1 ZINC000595428534 348247622 /nfs/dbraw/zinc/24/76/22/348247622.db2.gz YMPTWMGPIKOOIO-NSHDSACASA-N 1 2 219.292 0.973 20 30 BCEDLO COCC[N@H+](CCC#N)C[C@H](COC)OC ZINC000595334438 348229049 /nfs/dbraw/zinc/22/90/49/348229049.db2.gz QPEXJKPOTIPONA-LLVKDONJSA-N 1 2 230.308 0.510 20 30 BCEDLO COCC[N@@H+](CCC#N)C[C@H](COC)OC ZINC000595334438 348229050 /nfs/dbraw/zinc/22/90/50/348229050.db2.gz QPEXJKPOTIPONA-LLVKDONJSA-N 1 2 230.308 0.510 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)CC(=O)N[C@H](C(C)=O)C(C)C ZINC000491792368 362858805 /nfs/dbraw/zinc/85/88/05/362858805.db2.gz FMERTBIQSJYFSY-MFKMUULPSA-N 1 2 238.331 0.670 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)CC(=O)N[C@H](C(C)=O)C(C)C ZINC000491792368 362858808 /nfs/dbraw/zinc/85/88/08/362858808.db2.gz FMERTBIQSJYFSY-MFKMUULPSA-N 1 2 238.331 0.670 20 30 BCEDLO C[C@@H](c1nnnn1C)[N@@H+]1CCC[C@@H](CC#N)C1 ZINC000595623970 348292452 /nfs/dbraw/zinc/29/24/52/348292452.db2.gz ZUBDBALTRUPEBZ-UWVGGRQHSA-N 1 2 234.307 0.897 20 30 BCEDLO C[C@@H](c1nnnn1C)[N@H+]1CCC[C@@H](CC#N)C1 ZINC000595623970 348292454 /nfs/dbraw/zinc/29/24/54/348292454.db2.gz ZUBDBALTRUPEBZ-UWVGGRQHSA-N 1 2 234.307 0.897 20 30 BCEDLO COC(=O)[C@](C)(CO)[NH2+]CCCCC#N ZINC000595528746 348272517 /nfs/dbraw/zinc/27/25/17/348272517.db2.gz XNNSLROKELCRSW-JTQLQIEISA-N 1 2 214.265 0.194 20 30 BCEDLO C=CC[N@H+](CC(=O)OC)[C@@H](C)COC ZINC000595640032 348303711 /nfs/dbraw/zinc/30/37/11/348303711.db2.gz ZLEFWEDYMVUVSU-VIFPVBQESA-N 1 2 201.266 0.682 20 30 BCEDLO C=CC[N@@H+](CC(=O)OC)[C@@H](C)COC ZINC000595640032 348303712 /nfs/dbraw/zinc/30/37/12/348303712.db2.gz ZLEFWEDYMVUVSU-VIFPVBQESA-N 1 2 201.266 0.682 20 30 BCEDLO C[C@@H](C#N)[N@H+](CC[C@H]1CCNC1=O)C1CC1 ZINC000595710127 348322097 /nfs/dbraw/zinc/32/20/97/348322097.db2.gz NCEJRBFGTABNTO-VHSXEESVSA-N 1 2 221.304 0.889 20 30 BCEDLO C[C@@H](C#N)[N@@H+](CC[C@H]1CCNC1=O)C1CC1 ZINC000595710127 348322100 /nfs/dbraw/zinc/32/21/00/348322100.db2.gz NCEJRBFGTABNTO-VHSXEESVSA-N 1 2 221.304 0.889 20 30 BCEDLO CC[N@H+](CCCN1C(=O)CNC1=O)[C@H](C)C#N ZINC000595811824 348351188 /nfs/dbraw/zinc/35/11/88/348351188.db2.gz BZDVDOPAPWYCMP-SECBINFHSA-N 1 2 238.291 0.162 20 30 BCEDLO CC[N@@H+](CCCN1C(=O)CNC1=O)[C@H](C)C#N ZINC000595811824 348351190 /nfs/dbraw/zinc/35/11/90/348351190.db2.gz BZDVDOPAPWYCMP-SECBINFHSA-N 1 2 238.291 0.162 20 30 BCEDLO C[C@H](C#N)[N@H+](CCCC(=O)NC(N)=O)C1CC1 ZINC000595713880 348325344 /nfs/dbraw/zinc/32/53/44/348325344.db2.gz LXYUINHGKCFMEX-MRVPVSSYSA-N 1 2 238.291 0.338 20 30 BCEDLO C[C@H](C#N)[N@@H+](CCCC(=O)NC(N)=O)C1CC1 ZINC000595713880 348325346 /nfs/dbraw/zinc/32/53/46/348325346.db2.gz LXYUINHGKCFMEX-MRVPVSSYSA-N 1 2 238.291 0.338 20 30 BCEDLO C[C@@H](C(=O)N(C)CCC#N)[N@@H+]1CC[C@](C)(C#N)C1 ZINC000595834124 348367426 /nfs/dbraw/zinc/36/74/26/348367426.db2.gz JTHQLKCFIQVCAV-WCQYABFASA-N 1 2 248.330 0.983 20 30 BCEDLO C[C@@H](C(=O)N(C)CCC#N)[N@H+]1CC[C@](C)(C#N)C1 ZINC000595834124 348367427 /nfs/dbraw/zinc/36/74/27/348367427.db2.gz JTHQLKCFIQVCAV-WCQYABFASA-N 1 2 248.330 0.983 20 30 BCEDLO CCCNC(=O)C[N@@H+]1CC[C@](C)(C#N)C1 ZINC000595836272 348370308 /nfs/dbraw/zinc/37/03/08/348370308.db2.gz WWYVNLINPWRWDA-LLVKDONJSA-N 1 2 209.293 0.748 20 30 BCEDLO CCCNC(=O)C[N@H+]1CC[C@](C)(C#N)C1 ZINC000595836272 348370310 /nfs/dbraw/zinc/37/03/10/348370310.db2.gz WWYVNLINPWRWDA-LLVKDONJSA-N 1 2 209.293 0.748 20 30 BCEDLO CCN(CCC#N)C(=O)C[N@@H+]1CC[C@@](C)(C#N)C1 ZINC000595840245 348373580 /nfs/dbraw/zinc/37/35/80/348373580.db2.gz PUHQXXKRWFIRHH-ZDUSSCGKSA-N 1 2 248.330 0.984 20 30 BCEDLO CCN(CCC#N)C(=O)C[N@H+]1CC[C@@](C)(C#N)C1 ZINC000595840245 348373582 /nfs/dbraw/zinc/37/35/82/348373582.db2.gz PUHQXXKRWFIRHH-ZDUSSCGKSA-N 1 2 248.330 0.984 20 30 BCEDLO C[C@@]1(C#N)CC[N@H+](CCN2C(=O)CCC2=O)C1 ZINC000595839827 348373596 /nfs/dbraw/zinc/37/35/96/348373596.db2.gz MCSIJIMIBJXQOJ-LBPRGKRZSA-N 1 2 235.287 0.371 20 30 BCEDLO C[C@@]1(C#N)CC[N@@H+](CCN2C(=O)CCC2=O)C1 ZINC000595839827 348373598 /nfs/dbraw/zinc/37/35/98/348373598.db2.gz MCSIJIMIBJXQOJ-LBPRGKRZSA-N 1 2 235.287 0.371 20 30 BCEDLO CCN1CC[C@H]([N@@H+]2CC[C@@](C)(C#N)C2)C1=O ZINC000595842119 348376800 /nfs/dbraw/zinc/37/68/00/348376800.db2.gz PQWBSQYFIMNVMR-JQWIXIFHSA-N 1 2 221.304 0.843 20 30 BCEDLO CCN1CC[C@H]([N@H+]2CC[C@@](C)(C#N)C2)C1=O ZINC000595842119 348376803 /nfs/dbraw/zinc/37/68/03/348376803.db2.gz PQWBSQYFIMNVMR-JQWIXIFHSA-N 1 2 221.304 0.843 20 30 BCEDLO CCOC(=O)COCC[N@@H+]1CC[C@@](C)(C#N)C1 ZINC000595841798 348377267 /nfs/dbraw/zinc/37/72/67/348377267.db2.gz ODPHTNREHXDUNI-LBPRGKRZSA-N 1 2 240.303 0.802 20 30 BCEDLO CCOC(=O)COCC[N@H+]1CC[C@@](C)(C#N)C1 ZINC000595841798 348377269 /nfs/dbraw/zinc/37/72/69/348377269.db2.gz ODPHTNREHXDUNI-LBPRGKRZSA-N 1 2 240.303 0.802 20 30 BCEDLO C[C@@H](C[NH+]1CCOCC1)N1CC[C@](C)(C#N)C1 ZINC000595842886 348379324 /nfs/dbraw/zinc/37/93/24/348379324.db2.gz HYMWEZGBHWKSMK-QWHCGFSZSA-N 1 2 237.347 0.943 20 30 BCEDLO CN1CCC[C@@H]([N@@H+]2CC[C@](C)(C#N)C2)C1=O ZINC000595845013 348353893 /nfs/dbraw/zinc/35/38/93/348353893.db2.gz XNFXCGZRWMDFDK-ZYHUDNBSSA-N 1 2 221.304 0.843 20 30 BCEDLO CN1CCC[C@@H]([N@H+]2CC[C@](C)(C#N)C2)C1=O ZINC000595845013 348353895 /nfs/dbraw/zinc/35/38/95/348353895.db2.gz XNFXCGZRWMDFDK-ZYHUDNBSSA-N 1 2 221.304 0.843 20 30 BCEDLO N#CCNC(=O)C[NH+]1CCC(c2ccon2)CC1 ZINC000595828851 348365139 /nfs/dbraw/zinc/36/51/39/348365139.db2.gz ONNZJFGUIQRADY-UHFFFAOYSA-N 1 2 248.286 0.494 20 30 BCEDLO CN(C)C(=O)N(C)[C@@H]1CC[N@H+](CCC#N)C1 ZINC000595828734 348365163 /nfs/dbraw/zinc/36/51/63/348365163.db2.gz VNRIUAANWMBEGL-SNVBAGLBSA-N 1 2 224.308 0.588 20 30 BCEDLO CN(C)C(=O)N(C)[C@@H]1CC[N@@H+](CCC#N)C1 ZINC000595828734 348365165 /nfs/dbraw/zinc/36/51/65/348365165.db2.gz VNRIUAANWMBEGL-SNVBAGLBSA-N 1 2 224.308 0.588 20 30 BCEDLO C[C@@]1(C#N)CC[N@@H+]([C@@H]2CC(=O)N(C3CC3)C2=O)C1 ZINC000596010464 348413040 /nfs/dbraw/zinc/41/30/40/348413040.db2.gz AQJNAAABFJMQDE-MFKMUULPSA-N 1 2 247.298 0.512 20 30 BCEDLO C[C@@]1(C#N)CC[N@H+]([C@@H]2CC(=O)N(C3CC3)C2=O)C1 ZINC000596010464 348413045 /nfs/dbraw/zinc/41/30/45/348413045.db2.gz AQJNAAABFJMQDE-MFKMUULPSA-N 1 2 247.298 0.512 20 30 BCEDLO C[C@H](CC#N)C(=O)NCCCn1cc[nH+]c1 ZINC000596622480 348595589 /nfs/dbraw/zinc/59/55/89/348595589.db2.gz GSLSVYBLICUMFU-SNVBAGLBSA-N 1 2 220.276 0.939 20 30 BCEDLO C[C@@H](CC#N)C(=O)NCC[N@@H+]1CCOC[C@H]1C ZINC000597162287 348667359 /nfs/dbraw/zinc/66/73/59/348667359.db2.gz VDLRPQOPKDCWGQ-WDEREUQCSA-N 1 2 239.319 0.373 20 30 BCEDLO C[C@@H](CC#N)C(=O)NCC[N@H+]1CCOC[C@H]1C ZINC000597162287 348667361 /nfs/dbraw/zinc/66/73/61/348667361.db2.gz VDLRPQOPKDCWGQ-WDEREUQCSA-N 1 2 239.319 0.373 20 30 BCEDLO CN(CCC#N)C(=O)[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000596910386 348632152 /nfs/dbraw/zinc/63/21/52/348632152.db2.gz LPCUCJKFKUVQGH-VIFPVBQESA-N 1 2 232.287 0.887 20 30 BCEDLO CN(CCC#N)C(=O)[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000596910386 348632154 /nfs/dbraw/zinc/63/21/54/348632154.db2.gz LPCUCJKFKUVQGH-VIFPVBQESA-N 1 2 232.287 0.887 20 30 BCEDLO COc1nccc(C[NH+]2CC(CC#N)C2)n1 ZINC000597204465 348678476 /nfs/dbraw/zinc/67/84/76/348678476.db2.gz WLPCKXYLHVQFFJ-UHFFFAOYSA-N 1 2 218.260 0.831 20 30 BCEDLO N#CC1CN(C(=O)[C@@H]2CCc3[nH+]c[nH]c3C2)C1 ZINC000597698094 348795224 /nfs/dbraw/zinc/79/52/24/348795224.db2.gz HEZKJGWQDRQMPC-SECBINFHSA-N 1 2 230.271 0.497 20 30 BCEDLO N#CC1CN(C(=O)[C@@H]2CCc3[nH]c[nH+]c3C2)C1 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191048006 /nfs/dbraw/zinc/04/80/06/191048006.db2.gz HCLBAORBXRJFBV-QMMMGPOBSA-N 1 2 223.276 0.350 20 30 BCEDLO C=C[C@H](CO)NC(=O)C(C)(C)c1c[nH]c[nH+]1 ZINC000426861089 191048108 /nfs/dbraw/zinc/04/81/08/191048108.db2.gz HCLBAORBXRJFBV-MRVPVSSYSA-N 1 2 223.276 0.350 20 30 BCEDLO C=C[C@@H](C(=O)OC)[NH+]1CCC(C(=O)NC)CC1 ZINC000304194966 350238521 /nfs/dbraw/zinc/23/85/21/350238521.db2.gz AOLZREFDWVZPSJ-JTQLQIEISA-N 1 2 240.303 0.172 20 30 BCEDLO CC(C)(C#N)CC[NH+]1CCS(=O)CC1 ZINC000083640540 350264909 /nfs/dbraw/zinc/26/49/09/350264909.db2.gz JWOMGINXNYOKCC-UHFFFAOYSA-N 1 2 214.334 0.991 20 30 BCEDLO C=CCCNC(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000637267281 350364116 /nfs/dbraw/zinc/36/41/16/350364116.db2.gz ZZPAHSDBGAVHCN-VIFPVBQESA-N 1 2 220.276 0.683 20 30 BCEDLO CC[N@H+](C[C@H](C)C#N)[C@@H]1CCCNC1=O ZINC000336645387 350414700 /nfs/dbraw/zinc/41/47/00/350414700.db2.gz HYJBBXMKFHIAAH-NXEZZACHSA-N 1 2 209.293 0.747 20 30 BCEDLO CC[N@@H+](C[C@H](C)C#N)[C@@H]1CCCNC1=O ZINC000336645387 350414703 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/nfs/dbraw/zinc/43/12/42/350431242.db2.gz JVGOMCGXEWCIJR-NSHDSACASA-N 1 2 241.335 0.582 20 30 BCEDLO C=C(CC)CNC(=O)NC[C@H]1COCC[N@H+]1C ZINC000624178449 350431244 /nfs/dbraw/zinc/43/12/44/350431244.db2.gz JVGOMCGXEWCIJR-NSHDSACASA-N 1 2 241.335 0.582 20 30 BCEDLO C[C@H](C#N)C[N@H+](C)[C@@H]1CCN(C2CC2)C1=O ZINC000336686261 350442114 /nfs/dbraw/zinc/44/21/14/350442114.db2.gz WABMTUZFZKHEEJ-MWLCHTKSSA-N 1 2 221.304 0.841 20 30 BCEDLO C[C@H](C#N)C[N@@H+](C)[C@@H]1CCN(C2CC2)C1=O ZINC000336686261 350442118 /nfs/dbraw/zinc/44/21/18/350442118.db2.gz WABMTUZFZKHEEJ-MWLCHTKSSA-N 1 2 221.304 0.841 20 30 BCEDLO CC1CC(NC(=O)NC[C@@H]2C[N@H+](C)CCO2)C1 ZINC000330014796 350442827 /nfs/dbraw/zinc/44/28/27/350442827.db2.gz NGVKEDATSUFFDY-VQXHTEKXSA-N 1 2 241.335 0.619 20 30 BCEDLO CC1CC(NC(=O)NC[C@@H]2C[N@@H+](C)CCO2)C1 ZINC000330014796 350442829 /nfs/dbraw/zinc/44/28/29/350442829.db2.gz NGVKEDATSUFFDY-VQXHTEKXSA-N 1 2 241.335 0.619 20 30 BCEDLO C=CC[C@H](CO)NC(=O)[C@H]1CCn2c[nH+]cc2C1 ZINC000337083105 350550979 /nfs/dbraw/zinc/55/09/79/350550979.db2.gz XUSQWOJTCAMGQN-WDEREUQCSA-N 1 2 249.314 0.499 20 30 BCEDLO Cn1c[nH+]cc1CC(=O)N[C@]1(C#N)CC1(C)C ZINC000577575056 365999104 /nfs/dbraw/zinc/99/91/04/365999104.db2.gz GJQJUTHRBLYCSL-LBPRGKRZSA-N 1 2 232.287 0.771 20 30 BCEDLO C#CC[N@H+]1Cc2ccccc2C[C@@H]1C(=O)NC ZINC000051877205 350865231 /nfs/dbraw/zinc/86/52/31/350865231.db2.gz UUSKLGIHBPCHRV-CYBMUJFWSA-N 1 2 228.295 0.793 20 30 BCEDLO C#CC[N@@H+]1Cc2ccccc2C[C@@H]1C(=O)NC ZINC000051877205 350865232 /nfs/dbraw/zinc/86/52/32/350865232.db2.gz UUSKLGIHBPCHRV-CYBMUJFWSA-N 1 2 228.295 0.793 20 30 BCEDLO Cn1cc(C[N@@H+]2CCC[C@@H](CC#N)C2)nn1 ZINC000397570486 350920722 /nfs/dbraw/zinc/92/07/22/350920722.db2.gz BPVWMVVUVWTDNX-JTQLQIEISA-N 1 2 219.292 0.941 20 30 BCEDLO Cn1cc(C[N@H+]2CCC[C@@H](CC#N)C2)nn1 ZINC000397570486 350920723 /nfs/dbraw/zinc/92/07/23/350920723.db2.gz BPVWMVVUVWTDNX-JTQLQIEISA-N 1 2 219.292 0.941 20 30 BCEDLO Cn1nnc(C[NH2+][C@H]2CCC[C@@H](C#N)C2)n1 ZINC000336703050 351055402 /nfs/dbraw/zinc/05/54/02/351055402.db2.gz OKPRSWZQOIBRSB-BDAKNGLRSA-N 1 2 220.280 0.382 20 30 BCEDLO CNC(=O)NC(=O)[C@H](C)[NH+]1CCC(C#N)CC1 ZINC000057907378 191132451 /nfs/dbraw/zinc/13/24/51/191132451.db2.gz HBAAJGUZXCVQHI-QMMMGPOBSA-N 1 2 238.291 0.066 20 30 BCEDLO C[C@@H](C#N)C[NH2+][C@H]1CCCS(=O)(=O)C1 ZINC000068940391 351297410 /nfs/dbraw/zinc/29/74/10/351297410.db2.gz KAHQTGXIDHOQHW-IUCAKERBSA-N 1 2 216.306 0.313 20 30 BCEDLO N#Cc1ccc(C[N@H+]2CCOC[C@H]2CO)cc1 ZINC000168136564 351312081 /nfs/dbraw/zinc/31/20/81/351312081.db2.gz CKEPKUYXBLWKMU-CYBMUJFWSA-N 1 2 232.283 0.751 20 30 BCEDLO N#Cc1ccc(C[N@@H+]2CCOC[C@H]2CO)cc1 ZINC000168136564 351312086 /nfs/dbraw/zinc/31/20/86/351312086.db2.gz CKEPKUYXBLWKMU-CYBMUJFWSA-N 1 2 232.283 0.751 20 30 BCEDLO COc1ccccc1CO[NH+]=C(N)CCO ZINC000275536090 351601298 /nfs/dbraw/zinc/60/12/98/351601298.db2.gz RHLCZJRVCHACHS-UHFFFAOYSA-N 1 2 224.260 0.866 20 30 BCEDLO C=CCN1CC[C@H]([N@H+]2CCOC[C@H]2C)C1=O ZINC000281275926 351884946 /nfs/dbraw/zinc/88/49/46/351884946.db2.gz IGVBNUDNAHGYMS-MNOVXSKESA-N 1 2 224.304 0.494 20 30 BCEDLO C=CCN1CC[C@H]([N@@H+]2CCOC[C@H]2C)C1=O ZINC000281275926 351884949 /nfs/dbraw/zinc/88/49/49/351884949.db2.gz IGVBNUDNAHGYMS-MNOVXSKESA-N 1 2 224.304 0.494 20 30 BCEDLO C#CCN(CC#N)CCCn1cc[nH+]c1 ZINC000281435829 351891607 /nfs/dbraw/zinc/89/16/07/351891607.db2.gz RJBPCIFQRZETOK-UHFFFAOYSA-N 1 2 202.261 0.732 20 30 BCEDLO C=CCN1CC[C@@H]([N@@H+](C)C[C@@H](C)C#N)C1=O ZINC000281927785 351916536 /nfs/dbraw/zinc/91/65/36/351916536.db2.gz HSERQAJKYLAGFY-WDEREUQCSA-N 1 2 221.304 0.865 20 30 BCEDLO C=CCN1CC[C@@H]([N@H+](C)C[C@@H](C)C#N)C1=O ZINC000281927785 351916540 /nfs/dbraw/zinc/91/65/40/351916540.db2.gz HSERQAJKYLAGFY-WDEREUQCSA-N 1 2 221.304 0.865 20 30 BCEDLO CO/N=C/C(=O)NCc1cn2cccc(C)c2[nH+]1 ZINC000283006772 351954327 /nfs/dbraw/zinc/95/43/27/351954327.db2.gz IVOUKIQORLOXFQ-VGOFMYFVSA-N 1 2 246.270 0.891 20 30 BCEDLO Cc1noc(CO[NH+]=C(N)[C@@H]2CCCO2)n1 ZINC000284511850 351998601 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OATGTINAFRIDGE-NSHDSACASA-N 1 2 220.276 0.498 20 30 BCEDLO C=C[C@@H]([NH2+]CC1CCOCC1)C(=O)OC ZINC000301042946 363370564 /nfs/dbraw/zinc/37/05/64/363370564.db2.gz KYGVPHJYGKEEAH-SNVBAGLBSA-N 1 2 213.277 0.730 20 30 BCEDLO COC(=O)C(C)(C)CC[NH+]1CC(O)(CC#N)C1 ZINC000332044494 134003782 /nfs/dbraw/zinc/00/37/82/134003782.db2.gz MDCCBDBTFURUKS-UHFFFAOYSA-N 1 2 240.303 0.536 20 30 BCEDLO N#Cc1ccc(F)cc1C[NH+]1C[C@@H](O)[C@H](O)C1 ZINC000236529437 181114479 /nfs/dbraw/zinc/11/44/79/181114479.db2.gz ZIFKMIQZQGKENI-VXGBXAGGSA-N 1 2 236.246 0.235 20 30 BCEDLO N#Cc1cccc(NC[C@@H]2C[NH+]3CCN2CC3)n1 ZINC000339222476 181141443 /nfs/dbraw/zinc/14/14/43/181141443.db2.gz YKPKQPVVYLHPLT-GFCCVEGCSA-N 1 2 243.314 0.365 20 30 BCEDLO N#Cc1cccc(NC[C@@H]2CN3CC[NH+]2CC3)n1 ZINC000339222476 181141444 /nfs/dbraw/zinc/14/14/44/181141444.db2.gz YKPKQPVVYLHPLT-GFCCVEGCSA-N 1 2 243.314 0.365 20 30 BCEDLO CC1(C(=O)NCCc2[nH]cc[nH+]2)COC1 ZINC000329435006 535266287 /nfs/dbraw/zinc/26/62/87/535266287.db2.gz 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CN1CC[C@@H]([N@H+]2CCC[C@@](C)(C#N)C2)C1=O ZINC000612165144 359719625 /nfs/dbraw/zinc/71/96/25/359719625.db2.gz JDDGNAIMXNTKEK-PWSUYJOCSA-N 1 2 221.304 0.843 20 30 BCEDLO C=C[C@H](O)C(=O)N1CC[C@@H](C)[C@H](n2cc[nH+]c2)C1 ZINC000612350091 359804013 /nfs/dbraw/zinc/80/40/13/359804013.db2.gz KZIVMIUIUXTCTQ-UTUOFQBUSA-N 1 2 249.314 0.840 20 30 BCEDLO COC(=O)CN(CC#N)CCc1cc[nH+]cc1C ZINC000578762581 366642518 /nfs/dbraw/zinc/64/25/18/366642518.db2.gz WRAJKVXTKOYKNW-UHFFFAOYSA-N 1 2 247.298 0.931 20 30 BCEDLO CN(CCC#N)C(=O)CC[N@H+](C)CC(F)F ZINC000092796096 360200487 /nfs/dbraw/zinc/20/04/87/360200487.db2.gz MHQBHCBQQRQHBH-UHFFFAOYSA-N 1 2 233.262 0.945 20 30 BCEDLO CN(CCC#N)C(=O)CC[N@@H+](C)CC(F)F ZINC000092796096 360200488 /nfs/dbraw/zinc/20/04/88/360200488.db2.gz MHQBHCBQQRQHBH-UHFFFAOYSA-N 1 2 233.262 0.945 20 30 BCEDLO C=CC(C)(C)C(=O)NC[C@@H]1COCC[N@H+]1C ZINC000628914817 360748654 /nfs/dbraw/zinc/74/86/54/360748654.db2.gz QKJWWZOMRDQLHG-SNVBAGLBSA-N 1 2 226.320 0.645 20 30 BCEDLO C=CC(C)(C)C(=O)NC[C@@H]1COCC[N@@H+]1C ZINC000628914817 360748660 /nfs/dbraw/zinc/74/86/60/360748660.db2.gz QKJWWZOMRDQLHG-SNVBAGLBSA-N 1 2 226.320 0.645 20 30 BCEDLO N#C[C@@H]1CN(CCn2cc[nH+]c2)CCO1 ZINC000379714035 361349006 /nfs/dbraw/zinc/34/90/06/361349006.db2.gz HPKGMRORFGAVMC-SNVBAGLBSA-N 1 2 206.249 0.107 20 30 BCEDLO CCC[N@H+](CC(N)=O)Cc1ccc(C#N)o1 ZINC000430140440 201147553 /nfs/dbraw/zinc/14/75/53/201147553.db2.gz UEQNMSJFUZGQLJ-UHFFFAOYSA-N 1 2 221.260 0.849 20 30 BCEDLO CCC[N@@H+](CC(N)=O)Cc1ccc(C#N)o1 ZINC000430140440 201147556 /nfs/dbraw/zinc/14/75/56/201147556.db2.gz UEQNMSJFUZGQLJ-UHFFFAOYSA-N 1 2 221.260 0.849 20 30 BCEDLO C[C@H](CC#N)N(C)CCC[NH+]1CCOCC1 ZINC000161858834 201162358 /nfs/dbraw/zinc/16/23/58/201162358.db2.gz USJUZARKEFASCX-GFCCVEGCSA-N 1 2 225.336 0.943 20 30 BCEDLO C[C@H](C(=O)N(C)C)[N@H+](C)CC(C)(C)C#N ZINC000433303931 201179582 /nfs/dbraw/zinc/17/95/82/201179582.db2.gz MGZITADTMLSFLG-SECBINFHSA-N 1 2 211.309 0.945 20 30 BCEDLO C[C@H](C(=O)N(C)C)[N@@H+](C)CC(C)(C)C#N ZINC000433303931 201179585 /nfs/dbraw/zinc/17/95/85/201179585.db2.gz MGZITADTMLSFLG-SECBINFHSA-N 1 2 211.309 0.945 20 30 BCEDLO CCN(C)C(=O)C[N@H+](C)CC(C)(C)C#N ZINC000433305050 201180000 /nfs/dbraw/zinc/18/00/00/201180000.db2.gz MANVOPKUQYTMGG-UHFFFAOYSA-N 1 2 211.309 0.946 20 30 BCEDLO CCN(C)C(=O)C[N@@H+](C)CC(C)(C)C#N ZINC000433305050 201180002 /nfs/dbraw/zinc/18/00/02/201180002.db2.gz MANVOPKUQYTMGG-UHFFFAOYSA-N 1 2 211.309 0.946 20 30 BCEDLO C[C@@H](C(=O)N(C)C)[N@H+](C)CC(C)(C)C#N ZINC000433303933 201180576 /nfs/dbraw/zinc/18/05/76/201180576.db2.gz MGZITADTMLSFLG-VIFPVBQESA-N 1 2 211.309 0.945 20 30 BCEDLO C[C@@H](C(=O)N(C)C)[N@@H+](C)CC(C)(C)C#N ZINC000433303933 201180577 /nfs/dbraw/zinc/18/05/77/201180577.db2.gz MGZITADTMLSFLG-VIFPVBQESA-N 1 2 211.309 0.945 20 30 BCEDLO CCN1CCN(C(=O)CC#N)C[C@@H]1c1[nH]cc[nH+]1 ZINC000433473502 201186722 /nfs/dbraw/zinc/18/67/22/201186722.db2.gz XRZUMEXAQGZZHM-SNVBAGLBSA-N 1 2 247.302 0.529 20 30 BCEDLO C[C@@H]1C[N@H+](CCCC#N)CC[S@](=O)C1 ZINC000433266693 201175192 /nfs/dbraw/zinc/17/51/92/201175192.db2.gz WHMHLARIHWWNSL-YGRLFVJLSA-N 1 2 214.334 0.991 20 30 BCEDLO C[C@@H]1C[N@@H+](CCCC#N)CC[S@](=O)C1 ZINC000433266693 201175195 /nfs/dbraw/zinc/17/51/95/201175195.db2.gz WHMHLARIHWWNSL-YGRLFVJLSA-N 1 2 214.334 0.991 20 30 BCEDLO COCC[N@H+](CCC#N)C[C@@H](O)CSC ZINC000614559116 363861170 /nfs/dbraw/zinc/86/11/70/363861170.db2.gz CDMHMRORLSMGKL-SNVBAGLBSA-N 1 2 232.349 0.572 20 30 BCEDLO COCC[N@@H+](CCC#N)C[C@@H](O)CSC ZINC000614559116 363861174 /nfs/dbraw/zinc/86/11/74/363861174.db2.gz CDMHMRORLSMGKL-SNVBAGLBSA-N 1 2 232.349 0.572 20 30 BCEDLO C[C@@H]1C[N@H+](CC2(CC#N)CC2)CC(=O)N1 ZINC000387340014 363839260 /nfs/dbraw/zinc/83/92/60/363839260.db2.gz TWPSHJJOBANJII-SECBINFHSA-N 1 2 207.277 0.501 20 30 BCEDLO C[C@@H]1C[N@@H+](CC2(CC#N)CC2)CC(=O)N1 ZINC000387340014 363839262 /nfs/dbraw/zinc/83/92/62/363839262.db2.gz TWPSHJJOBANJII-SECBINFHSA-N 1 2 207.277 0.501 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CCc2cc[nH]c(=O)c2C1 ZINC000619722609 363951186 /nfs/dbraw/zinc/95/11/86/363951186.db2.gz YFUORBIIVWSSHU-LLVKDONJSA-N 1 2 248.282 0.873 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CCc2cc[nH]c(=O)c2C1 ZINC000619722609 363951188 /nfs/dbraw/zinc/95/11/88/363951188.db2.gz YFUORBIIVWSSHU-LLVKDONJSA-N 1 2 248.282 0.873 20 30 BCEDLO CC[C@H](C#N)C(=O)N(C)Cc1[nH]cc[nH+]1 ZINC000080531199 370778110 /nfs/dbraw/zinc/77/81/10/370778110.db2.gz DAUXXEVVQAAZIZ-MRVPVSSYSA-N 1 2 206.249 0.918 20 30 BCEDLO CC#CC[NH2+]Cc1cn(C2CC(OC)C2)nn1 ZINC000630607935 364332980 /nfs/dbraw/zinc/33/29/80/364332980.db2.gz REZWDRRACMJZSC-UHFFFAOYSA-N 1 2 234.303 0.741 20 30 BCEDLO C=C1CC(C)(C(=O)NC[C@@H]2C[N@H+](C)CCO2)C1 ZINC000630858911 364619610 /nfs/dbraw/zinc/61/96/10/364619610.db2.gz SGASYEDJMUDVRB-LLVKDONJSA-N 1 2 238.331 0.790 20 30 BCEDLO C=C1CC(C)(C(=O)NC[C@@H]2C[N@@H+](C)CCO2)C1 ZINC000630858911 364619617 /nfs/dbraw/zinc/61/96/17/364619617.db2.gz SGASYEDJMUDVRB-LLVKDONJSA-N 1 2 238.331 0.790 20 30 BCEDLO C=C[C@@](C)(O)C(=O)NCc1c[nH+]ccc1OC ZINC000615233774 364649517 /nfs/dbraw/zinc/64/95/17/364649517.db2.gz MLYOPZSODSGZNG-GFCCVEGCSA-N 1 2 236.271 0.643 20 30 BCEDLO N#CCC(=O)N1CC[NH+]([C@@H]2CC[C@@H](C#N)C2)CC1 ZINC000573264032 364789864 /nfs/dbraw/zinc/78/98/64/364789864.db2.gz QVSQBGQGBNTQLJ-VXGBXAGGSA-N 1 2 246.314 0.737 20 30 BCEDLO CCOCCCC(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000574379984 365046781 /nfs/dbraw/zinc/04/67/81/365046781.db2.gz LHSHGIJTLGXRBP-LBPRGKRZSA-N 1 2 241.335 0.763 20 30 BCEDLO N#CCC[NH2+]Cc1ccc(N2CCOCC2)nc1 ZINC000574684121 365119413 /nfs/dbraw/zinc/11/94/13/365119413.db2.gz FNBBUHLDCFRXHH-UHFFFAOYSA-N 1 2 246.314 0.921 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)COC(F)F ZINC000575992289 365439225 /nfs/dbraw/zinc/43/92/25/365439225.db2.gz XKVJNCYLVMXAAH-SECBINFHSA-N 1 2 235.234 0.186 20 30 BCEDLO CC(C)NC(=O)NCC[N@H+](C)C[C@@H](C)C#N ZINC000576034226 365456479 /nfs/dbraw/zinc/45/64/79/365456479.db2.gz PHRZGSNQBRMRGR-JTQLQIEISA-N 1 2 226.324 0.785 20 30 BCEDLO CC(C)NC(=O)NCC[N@@H+](C)C[C@@H](C)C#N ZINC000576034226 365456481 /nfs/dbraw/zinc/45/64/81/365456481.db2.gz PHRZGSNQBRMRGR-JTQLQIEISA-N 1 2 226.324 0.785 20 30 BCEDLO C[C@@H](C#N)CNC(=O)[C@H](C)Cc1c[nH+]c[nH]1 ZINC000579728941 366995407 /nfs/dbraw/zinc/99/54/07/366995407.db2.gz IRLIVEYDLPPOPZ-DTWKUNHWSA-N 1 2 220.276 0.864 20 30 BCEDLO C[C@@H](C#N)CNC(=O)[C@H](C)Cc1c[nH]c[nH+]1 ZINC000579728941 366995412 /nfs/dbraw/zinc/99/54/12/366995412.db2.gz IRLIVEYDLPPOPZ-DTWKUNHWSA-N 1 2 220.276 0.864 20 30 BCEDLO COC[C@H]([NH2+]CC(=O)NCC#N)c1ccco1 ZINC000184545491 367082777 /nfs/dbraw/zinc/08/27/77/367082777.db2.gz DBBGTDZQKQTAHA-VIFPVBQESA-N 1 2 237.259 0.196 20 30 BCEDLO Cc1ccncc1C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000579964286 367106427 /nfs/dbraw/zinc/10/64/27/367106427.db2.gz BFYNZOBECUMCRI-CYBMUJFWSA-N 1 2 246.314 0.964 20 30 BCEDLO CC#CCNC(=O)[C@H](C)Cc1c[nH+]c[nH]1 ZINC000580784410 367166816 /nfs/dbraw/zinc/16/68/16/367166816.db2.gz VLLNEJXNVALGHP-SECBINFHSA-N 1 2 205.261 0.728 20 30 BCEDLO CC#CCNC(=O)[C@H](C)Cc1c[nH]c[nH+]1 ZINC000580784410 367166824 /nfs/dbraw/zinc/16/68/24/367166824.db2.gz VLLNEJXNVALGHP-SECBINFHSA-N 1 2 205.261 0.728 20 30 BCEDLO C[N@H+](CC(=O)NC1CC1)Cc1ccnc(C#N)c1 ZINC000068766427 370845670 /nfs/dbraw/zinc/84/56/70/370845670.db2.gz SVICTMHNBMAEHP-UHFFFAOYSA-N 1 2 244.298 0.664 20 30 BCEDLO C[N@@H+](CC(=O)NC1CC1)Cc1ccnc(C#N)c1 ZINC000068766427 370845673 /nfs/dbraw/zinc/84/56/73/370845673.db2.gz SVICTMHNBMAEHP-UHFFFAOYSA-N 1 2 244.298 0.664 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)c1cscn1 ZINC000580927728 367206744 /nfs/dbraw/zinc/20/67/44/367206744.db2.gz HZNOADCJMHBWGY-JTQLQIEISA-N 1 2 238.316 0.717 20 30 BCEDLO C=CCNC(=O)C[N@H+]1C[C@H](C)OC2(CCC2)C1 ZINC000581308280 367336698 /nfs/dbraw/zinc/33/66/98/367336698.db2.gz FINAZAVEEHIKHR-NSHDSACASA-N 1 2 238.331 0.932 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1C[C@H](C)OC2(CCC2)C1 ZINC000581308280 367336702 /nfs/dbraw/zinc/33/67/02/367336702.db2.gz FINAZAVEEHIKHR-NSHDSACASA-N 1 2 238.331 0.932 20 30 BCEDLO C#CC[NH+](C)CCC[NH2+][C@H]1CC[N@@H+](C)C[C@@H]1C ZINC000382830852 367562433 /nfs/dbraw/zinc/56/24/33/367562433.db2.gz IFWXYHDOXYHBTQ-KBPBESRZSA-N 1 2 237.391 0.871 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCCc2c(cnn2C)C1 ZINC000581712576 367761586 /nfs/dbraw/zinc/76/15/86/367761586.db2.gz PDFUMZSHAKUNCB-UHFFFAOYSA-N 1 2 248.330 0.471 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCCc2c(cnn2C)C1 ZINC000581712576 367761591 /nfs/dbraw/zinc/76/15/91/367761591.db2.gz PDFUMZSHAKUNCB-UHFFFAOYSA-N 1 2 248.330 0.471 20 30 BCEDLO C=CCN(C)C(=O)N[C@@H](C)C[NH+]1CCOCC1 ZINC000153753278 326111295 /nfs/dbraw/zinc/11/12/95/326111295.db2.gz XMPUROKXZWSHEL-NSHDSACASA-N 1 2 241.335 0.535 20 30 BCEDLO C=C[C@@H](O)C(=O)N[C@H](C)c1[nH+]ccn1CC ZINC000615959727 368788399 /nfs/dbraw/zinc/78/83/99/368788399.db2.gz IFVKNCFDAIHRKU-RKDXNWHRSA-N 1 2 223.276 0.627 20 30 BCEDLO C=C[C@H](O)C(=O)N[C@H](C)c1[nH+]ccn1CC ZINC000615959707 368788957 /nfs/dbraw/zinc/78/89/57/368788957.db2.gz IFVKNCFDAIHRKU-BDAKNGLRSA-N 1 2 223.276 0.627 20 30 BCEDLO CC(C)[NH+]1CC(NC(=O)c2cnccc2C#N)C1 ZINC000457720387 203095511 /nfs/dbraw/zinc/09/55/11/203095511.db2.gz LENLIEPZPIDYQO-UHFFFAOYSA-N 1 2 244.298 0.776 20 30 BCEDLO C=CCOCCCNC(=O)Cc1c[nH+]cn1C ZINC000618526126 369167829 /nfs/dbraw/zinc/16/78/29/369167829.db2.gz LEENUMWCEYJMMS-UHFFFAOYSA-N 1 2 237.303 0.672 20 30 BCEDLO C[C@@H](C#N)CNC(=O)C(C)(C)c1c[nH]c[nH+]1 ZINC000618935451 369243777 /nfs/dbraw/zinc/24/37/77/369243777.db2.gz SIXQOCJUDWMGFU-QMMMGPOBSA-N 1 2 220.276 0.963 20 30 BCEDLO C=CC[N@@H+](CCOC)Cc1cnnn1CC ZINC000459415672 203275743 /nfs/dbraw/zinc/27/57/43/203275743.db2.gz FYYFSQTXLFCGMR-UHFFFAOYSA-N 1 2 224.308 0.932 20 30 BCEDLO C=CC[N@H+](CCOC)Cc1cnnn1CC ZINC000459415672 203275745 /nfs/dbraw/zinc/27/57/45/203275745.db2.gz FYYFSQTXLFCGMR-UHFFFAOYSA-N 1 2 224.308 0.932 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1C[C@H](O)C[C@H](C)C1 ZINC000401483758 369365208 /nfs/dbraw/zinc/36/52/08/369365208.db2.gz SIQFMAAFLGBAOB-AEJSXWLSSA-N 1 2 213.277 0.417 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1C[C@H](O)C[C@H](C)C1 ZINC000401483758 369365212 /nfs/dbraw/zinc/36/52/12/369365212.db2.gz SIQFMAAFLGBAOB-AEJSXWLSSA-N 1 2 213.277 0.417 20 30 BCEDLO N#Cc1cccc2c1C[N@H+](CC1(CO)COC1)C2 ZINC000405056329 369442449 /nfs/dbraw/zinc/44/24/49/369442449.db2.gz NCGKEDUGNQMYJS-UHFFFAOYSA-N 1 2 244.294 0.883 20 30 BCEDLO N#Cc1cccc2c1C[N@@H+](CC1(CO)COC1)C2 ZINC000405056329 369442453 /nfs/dbraw/zinc/44/24/53/369442453.db2.gz NCGKEDUGNQMYJS-UHFFFAOYSA-N 1 2 244.294 0.883 20 30 BCEDLO Cn1nncc1C[NH2+]CC1(C#N)CCCC1 ZINC000405152611 369448158 /nfs/dbraw/zinc/44/81/58/369448158.db2.gz GTZKVIZADSZUAV-UHFFFAOYSA-N 1 2 219.292 0.989 20 30 BCEDLO Cc1nccc(C[NH+]2CCN(CCC#N)CC2)n1 ZINC000619511182 369453806 /nfs/dbraw/zinc/45/38/06/369453806.db2.gz WBDHNSDEDLUIKH-UHFFFAOYSA-N 1 2 245.330 0.816 20 30 BCEDLO C=C[C@@H]([NH2+]CCCNC(=O)C(C)C)C(=O)OC ZINC000619703118 369535865 /nfs/dbraw/zinc/53/58/65/369535865.db2.gz FBSIXQSGGNGNDN-SNVBAGLBSA-N 1 2 242.319 0.466 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CC[C@H](C(=O)OC)C1 ZINC000619716571 369546435 /nfs/dbraw/zinc/54/64/35/369546435.db2.gz VISVQEWKRYZNBL-DTWKUNHWSA-N 1 2 227.260 0.209 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CC[C@H](C(=O)OC)C1 ZINC000619716571 369546438 /nfs/dbraw/zinc/54/64/38/369546438.db2.gz VISVQEWKRYZNBL-DTWKUNHWSA-N 1 2 227.260 0.209 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CC[C@](C)(C(=O)OC)C1 ZINC000619719120 369548598 /nfs/dbraw/zinc/54/85/98/369548598.db2.gz WYSDHPLQWGLSQP-SKDRFNHKSA-N 1 2 241.287 0.599 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CC[C@](C)(C(=O)OC)C1 ZINC000619719120 369548602 /nfs/dbraw/zinc/54/86/02/369548602.db2.gz WYSDHPLQWGLSQP-SKDRFNHKSA-N 1 2 241.287 0.599 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CCOCC2(CC2)C1 ZINC000619720536 369551689 /nfs/dbraw/zinc/55/16/89/369551689.db2.gz OFPAXWPRROGNMY-SNVBAGLBSA-N 1 2 225.288 0.826 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CCOCC2(CC2)C1 ZINC000619720536 369551693 /nfs/dbraw/zinc/55/16/93/369551693.db2.gz OFPAXWPRROGNMY-SNVBAGLBSA-N 1 2 225.288 0.826 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+](C)CC1(O)CCC1 ZINC000619721182 369552309 /nfs/dbraw/zinc/55/23/09/369552309.db2.gz LJKKKDSDQWXWAM-SECBINFHSA-N 1 2 213.277 0.561 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+](C)CC1(O)CCC1 ZINC000619721182 369552311 /nfs/dbraw/zinc/55/23/11/369552311.db2.gz LJKKKDSDQWXWAM-SECBINFHSA-N 1 2 213.277 0.561 20 30 BCEDLO N#Cc1cc(C[N@H+]2CC[C@@](F)(CO)C2)ccn1 ZINC000619816196 369601322 /nfs/dbraw/zinc/60/13/22/369601322.db2.gz OYVQBKOHGNZZPV-LBPRGKRZSA-N 1 2 235.262 0.860 20 30 BCEDLO N#Cc1cc(C[N@@H+]2CC[C@@](F)(CO)C2)ccn1 ZINC000619816196 369601330 /nfs/dbraw/zinc/60/13/30/369601330.db2.gz OYVQBKOHGNZZPV-LBPRGKRZSA-N 1 2 235.262 0.860 20 30 BCEDLO N#Cc1c[nH]nc1NC(=O)CCCn1cc[nH+]c1 ZINC000601641420 369651188 /nfs/dbraw/zinc/65/11/88/369651188.db2.gz OTZPKFRXQUZGKC-UHFFFAOYSA-N 1 2 244.258 0.897 20 30 BCEDLO C[C@H]1CC(=O)NCC[N@@H+]1Cc1cccc(C#N)n1 ZINC000602667163 369836699 /nfs/dbraw/zinc/83/66/99/369836699.db2.gz OOCBWRTUCVYYHJ-JTQLQIEISA-N 1 2 244.298 0.664 20 30 BCEDLO C[C@H]1CC(=O)NCC[N@H+]1Cc1cccc(C#N)n1 ZINC000602667163 369836704 /nfs/dbraw/zinc/83/67/04/369836704.db2.gz OOCBWRTUCVYYHJ-JTQLQIEISA-N 1 2 244.298 0.664 20 30 BCEDLO N#Cc1cccc(C[N@H+]2CCCC[C@@H]2C(N)=O)n1 ZINC000602432920 369788387 /nfs/dbraw/zinc/78/83/87/369788387.db2.gz KCMRIYLJHYEWOF-GFCCVEGCSA-N 1 2 244.298 0.793 20 30 BCEDLO N#Cc1cccc(C[N@@H+]2CCCC[C@@H]2C(N)=O)n1 ZINC000602432920 369788390 /nfs/dbraw/zinc/78/83/90/369788390.db2.gz KCMRIYLJHYEWOF-GFCCVEGCSA-N 1 2 244.298 0.793 20 30 BCEDLO CNC(=O)[C@@H]1CCC[N@@H+]1Cc1cccc(C#N)n1 ZINC000602454034 369789936 /nfs/dbraw/zinc/78/99/36/369789936.db2.gz NOZMYAYGMAYUTH-LBPRGKRZSA-N 1 2 244.298 0.664 20 30 BCEDLO CNC(=O)[C@@H]1CCC[N@H+]1Cc1cccc(C#N)n1 ZINC000602454034 369789938 /nfs/dbraw/zinc/78/99/38/369789938.db2.gz NOZMYAYGMAYUTH-LBPRGKRZSA-N 1 2 244.298 0.664 20 30 BCEDLO CN1CC[C@@H]([N@H+](C)Cc2cccc(C#N)n2)C1=O ZINC000602472430 369793363 /nfs/dbraw/zinc/79/33/63/369793363.db2.gz HYFAVZFKSAERKL-GFCCVEGCSA-N 1 2 244.298 0.616 20 30 BCEDLO CN1CC[C@@H]([N@@H+](C)Cc2cccc(C#N)n2)C1=O ZINC000602472430 369793367 /nfs/dbraw/zinc/79/33/67/369793367.db2.gz HYFAVZFKSAERKL-GFCCVEGCSA-N 1 2 244.298 0.616 20 30 BCEDLO CC1([NH2+]Cc2nc(C#N)cs2)COC1 ZINC000602740978 369849127 /nfs/dbraw/zinc/84/91/27/369849127.db2.gz SYQLLTODSCGQOJ-UHFFFAOYSA-N 1 2 209.274 0.893 20 30 BCEDLO C=C[C@@](C)(O)C(=O)N[C@H](C)c1[nH+]ccn1C ZINC000620610443 369957179 /nfs/dbraw/zinc/95/71/79/369957179.db2.gz WNRPFECYBQVSRM-LDYMZIIASA-N 1 2 223.276 0.534 20 30 BCEDLO C[C@@H]1C(=O)NCC[N@H+]1Cc1ccc(C#N)cc1 ZINC000075633425 370151326 /nfs/dbraw/zinc/15/13/26/370151326.db2.gz WDMOHSLYQCQUIL-SNVBAGLBSA-N 1 2 229.283 0.879 20 30 BCEDLO C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccc(C#N)cc1 ZINC000075633425 370151330 /nfs/dbraw/zinc/15/13/30/370151330.db2.gz WDMOHSLYQCQUIL-SNVBAGLBSA-N 1 2 229.283 0.879 20 30 BCEDLO C[C@@H](CC#N)[NH2+][C@@H](C)C(=O)NCC(F)(F)F ZINC000309749120 370252476 /nfs/dbraw/zinc/25/24/76/370252476.db2.gz JYQFEWLHJDPDKG-BQBZGAKWSA-N 1 2 237.225 0.945 20 30 BCEDLO C[C@@H](Cc1c[nH+]c[nH]1)C(=O)N(C)CCC#N ZINC000568530605 326363399 /nfs/dbraw/zinc/36/33/99/326363399.db2.gz WZEHVZKOQVWGBF-VIFPVBQESA-N 1 2 220.276 0.960 20 30 BCEDLO C[C@@H](Cc1c[nH]c[nH+]1)C(=O)N(C)CCC#N ZINC000568530605 326363402 /nfs/dbraw/zinc/36/34/02/326363402.db2.gz WZEHVZKOQVWGBF-VIFPVBQESA-N 1 2 220.276 0.960 20 30 BCEDLO C[C@H](Cc1c[nH+]c[nH]1)C(=O)N(C)CCC#N ZINC000568530604 326363784 /nfs/dbraw/zinc/36/37/84/326363784.db2.gz WZEHVZKOQVWGBF-SECBINFHSA-N 1 2 220.276 0.960 20 30 BCEDLO C[C@H](Cc1c[nH]c[nH+]1)C(=O)N(C)CCC#N ZINC000568530604 326363786 /nfs/dbraw/zinc/36/37/86/326363786.db2.gz WZEHVZKOQVWGBF-SECBINFHSA-N 1 2 220.276 0.960 20 30 BCEDLO C=CCCNC(=O)NC[C@H]1COCC[N@H+]1C ZINC000624345419 371489334 /nfs/dbraw/zinc/48/93/34/371489334.db2.gz HLZQGFAOWCDVTI-JTQLQIEISA-N 1 2 227.308 0.192 20 30 BCEDLO C=CCCNC(=O)NC[C@H]1COCC[N@@H+]1C ZINC000624345419 371489336 /nfs/dbraw/zinc/48/93/36/371489336.db2.gz HLZQGFAOWCDVTI-JTQLQIEISA-N 1 2 227.308 0.192 20 30 BCEDLO C=C[C@](C)(O)C(=O)N1CCc2[nH]c[nH+]c2C1 ZINC000627373359 371592037 /nfs/dbraw/zinc/59/20/37/371592037.db2.gz OROSMXUEAFWZSH-NSHDSACASA-N 1 2 221.260 0.231 20 30 BCEDLO C=C[C@](C)(O)C(=O)N1CCc2[nH+]c[nH]c2C1 ZINC000627373359 371592041 /nfs/dbraw/zinc/59/20/41/371592041.db2.gz OROSMXUEAFWZSH-NSHDSACASA-N 1 2 221.260 0.231 20 30 BCEDLO C=CCN(C)C(=O)C1([NH+]2CCOCC2)CC1 ZINC000632570633 373010573 /nfs/dbraw/zinc/01/05/73/373010573.db2.gz SGRRBIHVZLBFQV-UHFFFAOYSA-N 1 2 224.304 0.496 20 30 BCEDLO C=CCCOCC(=O)NCCCn1cc[nH+]c1 ZINC000143097938 374134212 /nfs/dbraw/zinc/13/42/12/374134212.db2.gz MPXUBGNYBCPMJR-UHFFFAOYSA-N 1 2 237.303 0.982 20 30 BCEDLO C=C[C@H](CO)Nc1cc(NC[C@@H](C)O)[nH+]cn1 ZINC000298849892 384024785 /nfs/dbraw/zinc/02/47/85/384024785.db2.gz IWKPVRYJDVVLNJ-RKDXNWHRSA-N 1 2 238.291 0.228 20 30 BCEDLO C=C[C@H](CO)Nc1cc(NC[C@@H](C)O)nc[nH+]1 ZINC000298849892 384024788 /nfs/dbraw/zinc/02/47/88/384024788.db2.gz IWKPVRYJDVVLNJ-RKDXNWHRSA-N 1 2 238.291 0.228 20 30 BCEDLO C#CC[NH+](CC#C)[C@H](C)C(=O)NC[C@H]1CCCO1 ZINC000299226626 384131714 /nfs/dbraw/zinc/13/17/14/384131714.db2.gz IYMQVZJRZBGELR-CHWSQXEVSA-N 1 2 248.326 0.239 20 30 BCEDLO C=C(C)C[N@H+]1CCN(CCOC)C(=O)C1 ZINC000091828931 384146988 /nfs/dbraw/zinc/14/69/88/384146988.db2.gz ONKKVNZIODTHCO-UHFFFAOYSA-N 1 2 212.293 0.353 20 30 BCEDLO C=C(C)C[N@@H+]1CCN(CCOC)C(=O)C1 ZINC000091828931 384146991 /nfs/dbraw/zinc/14/69/91/384146991.db2.gz ONKKVNZIODTHCO-UHFFFAOYSA-N 1 2 212.293 0.353 20 30 BCEDLO N#C[C@H]1CN(CCCn2cc[nH+]c2)CCO1 ZINC000093932731 384283383 /nfs/dbraw/zinc/28/33/83/384283383.db2.gz MCZCCRLITXTHBX-NSHDSACASA-N 1 2 220.276 0.498 20 30 BCEDLO C#CC[NH+](CC#C)CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000076185353 384362079 /nfs/dbraw/zinc/36/20/79/384362079.db2.gz ALLYOUBKNHZRIL-AWEZNQCLSA-N 1 2 243.310 0.363 20 30 BCEDLO CCn1cc[nH+]c1CN1CCOC[C@@H]1C#N ZINC000174850297 384371103 /nfs/dbraw/zinc/37/11/03/384371103.db2.gz HZMFGZDCEXBEKR-JTQLQIEISA-N 1 2 220.276 0.627 20 30 BCEDLO C[C@H]([NH2+]Cc1nnn(C)n1)c1ccc(C#N)cc1 ZINC000235515673 384427190 /nfs/dbraw/zinc/42/71/90/384427190.db2.gz ILOKJZYDVASSFY-VIFPVBQESA-N 1 2 242.286 0.933 20 30 BCEDLO C#CC[N@H+](CC#CC)CCN1C[C@H]2CC[C@@H](C1)O2 ZINC000490924174 384497387 /nfs/dbraw/zinc/49/73/87/384497387.db2.gz ODMYWVIKYWRTKT-GASCZTMLSA-N 1 2 246.354 0.808 20 30 BCEDLO C#CC[N@@H+](CC#CC)CCN1C[C@H]2CC[C@@H](C1)O2 ZINC000490924174 384497391 /nfs/dbraw/zinc/49/73/91/384497391.db2.gz ODMYWVIKYWRTKT-GASCZTMLSA-N 1 2 246.354 0.808 20 30 BCEDLO CNC(=O)CO[NH+]=C(N)c1ccc(F)c(C)c1 ZINC000049066025 384518034 /nfs/dbraw/zinc/51/80/34/384518034.db2.gz VODUHFSCIVBTRV-UHFFFAOYSA-N 1 2 239.250 0.517 20 30 BCEDLO C[N@@H+]1CCO[C@H](C(=O)N[C@@H](C#N)C(C)(C)C)C1 ZINC000085440774 384523432 /nfs/dbraw/zinc/52/34/32/384523432.db2.gz RZYVXJBAEBLZHL-UWVGGRQHSA-N 1 2 239.319 0.371 20 30 BCEDLO C[N@H+]1CCO[C@H](C(=O)N[C@@H](C#N)C(C)(C)C)C1 ZINC000085440774 384523436 /nfs/dbraw/zinc/52/34/36/384523436.db2.gz RZYVXJBAEBLZHL-UWVGGRQHSA-N 1 2 239.319 0.371 20 30 BCEDLO C[C@H]([NH2+]C1CC1)C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000564798459 384571206 /nfs/dbraw/zinc/57/12/06/384571206.db2.gz XTRBZYLKOVAYEB-LURJTMIESA-N 1 2 244.258 0.232 20 30 BCEDLO CCSCC[NH+]1CC(O)(CC#N)C1 ZINC000308278248 384566373 /nfs/dbraw/zinc/56/63/73/384566373.db2.gz WQNXZXVXTLREJH-UHFFFAOYSA-N 1 2 200.307 0.700 20 30 BCEDLO C[C@@H]([NH3+])[C@H](C)C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000564942943 384591297 /nfs/dbraw/zinc/59/12/97/384591297.db2.gz REFJOVGHCLJORB-NTSWFWBYSA-N 1 2 232.247 0.075 20 30 BCEDLO COC(=O)c1cccc(C[N@H+](C)CCO)c1C#N ZINC000550001838 384669680 /nfs/dbraw/zinc/66/96/80/384669680.db2.gz WWOHWOVXZYXUFC-UHFFFAOYSA-N 1 2 248.282 0.769 20 30 BCEDLO COC(=O)c1cccc(C[N@@H+](C)CCO)c1C#N ZINC000550001838 384669689 /nfs/dbraw/zinc/66/96/89/384669689.db2.gz WWOHWOVXZYXUFC-UHFFFAOYSA-N 1 2 248.282 0.769 20 30 BCEDLO C#CCN(CC#N)C(=O)c1ccc2[nH+]ccn2c1 ZINC000490995856 384649444 /nfs/dbraw/zinc/64/94/44/384649444.db2.gz LOCARYZVFMGWKY-UHFFFAOYSA-N 1 2 238.250 0.933 20 30 BCEDLO COCC#CC[N@@H+]1CC[C@H](CS(C)(=O)=O)C1 ZINC000644766188 384653881 /nfs/dbraw/zinc/65/38/81/384653881.db2.gz OTKGODULDSANPK-NSHDSACASA-N 1 2 245.344 0.003 20 30 BCEDLO COCC#CC[N@H+]1CC[C@H](CS(C)(=O)=O)C1 ZINC000644766188 384653886 /nfs/dbraw/zinc/65/38/86/384653886.db2.gz OTKGODULDSANPK-NSHDSACASA-N 1 2 245.344 0.003 20 30 BCEDLO C#CCNC(=O)N[C@H](c1[nH+]ccn1C)C1CC1 ZINC000491786122 384700218 /nfs/dbraw/zinc/70/02/18/384700218.db2.gz UEDTZYHSNWGSAH-JTQLQIEISA-N 1 2 232.287 0.804 20 30 BCEDLO C#CC[N@@H+](CC#CC)C[C@H]1CCS(=O)(=O)C1 ZINC000491789564 384718311 /nfs/dbraw/zinc/71/83/11/384718311.db2.gz ZAAUKXBBAXHLHN-GFCCVEGCSA-N 1 2 239.340 0.380 20 30 BCEDLO C#CC[N@H+](CC#CC)C[C@H]1CCS(=O)(=O)C1 ZINC000491789564 384718316 /nfs/dbraw/zinc/71/83/16/384718316.db2.gz ZAAUKXBBAXHLHN-GFCCVEGCSA-N 1 2 239.340 0.380 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)CN1C[C@@](C)(COC)CC1=O ZINC000491415560 384756412 /nfs/dbraw/zinc/75/64/12/384756412.db2.gz HNEFKOZZMPPNSA-YPMHNXCESA-N 1 2 238.331 0.782 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)CN1C[C@@](C)(COC)CC1=O ZINC000491415560 384756422 /nfs/dbraw/zinc/75/64/22/384756422.db2.gz HNEFKOZZMPPNSA-YPMHNXCESA-N 1 2 238.331 0.782 20 30 BCEDLO CC#CCN(C)C(=O)NCCn1cc[nH+]c1 ZINC000297531206 384832670 /nfs/dbraw/zinc/83/26/70/384832670.db2.gz BAKCNUFQGIWUAU-UHFFFAOYSA-N 1 2 220.276 0.548 20 30 BCEDLO CC[N@H+](CC(N)=O)Cc1ccc(C#N)o1 ZINC000188067258 384809163 /nfs/dbraw/zinc/80/91/63/384809163.db2.gz BGRSHHPOIDNMAB-UHFFFAOYSA-N 1 2 207.233 0.458 20 30 BCEDLO CC[N@@H+](CC(N)=O)Cc1ccc(C#N)o1 ZINC000188067258 384809173 /nfs/dbraw/zinc/80/91/73/384809173.db2.gz BGRSHHPOIDNMAB-UHFFFAOYSA-N 1 2 207.233 0.458 20 30 BCEDLO COC(=O)C[N@H+](C)C[C@@H](O)c1ccc(C#N)cc1 ZINC000178296558 384963617 /nfs/dbraw/zinc/96/36/17/384963617.db2.gz MZJRCTFRYNFQII-GFCCVEGCSA-N 1 2 248.282 0.696 20 30 BCEDLO COC(=O)C[N@@H+](C)C[C@@H](O)c1ccc(C#N)cc1 ZINC000178296558 384963622 /nfs/dbraw/zinc/96/36/22/384963622.db2.gz MZJRCTFRYNFQII-GFCCVEGCSA-N 1 2 248.282 0.696 20 30 BCEDLO C=CC[C@@H](CO)NC(=O)C[C@@H](C)n1cc[nH+]c1 ZINC000518383125 385023932 /nfs/dbraw/zinc/02/39/32/385023932.db2.gz HGBUZLHVQOVNRT-MNOVXSKESA-N 1 2 237.303 0.887 20 30 BCEDLO CS(=O)(=O)NC[C@@H]1CCC[N@H+](CCC#N)C1 ZINC000407948833 385095055 /nfs/dbraw/zinc/09/50/55/385095055.db2.gz VWMQQUUERSYRAU-JTQLQIEISA-N 1 2 245.348 0.161 20 30 BCEDLO CS(=O)(=O)NC[C@@H]1CCC[N@@H+](CCC#N)C1 ZINC000407948833 385095062 /nfs/dbraw/zinc/09/50/62/385095062.db2.gz VWMQQUUERSYRAU-JTQLQIEISA-N 1 2 245.348 0.161 20 30 BCEDLO CO[NH+]=C(N)COc1cccc(C(=O)OC)c1 ZINC000151953258 385144953 /nfs/dbraw/zinc/14/49/53/385144953.db2.gz XZEHLTFNBHSTCH-UHFFFAOYSA-N 1 2 238.243 0.771 20 30 BCEDLO C[C@@H](C#N)C(=O)N(C)CCCn1cc[nH+]c1 ZINC000488328883 533107461 /nfs/dbraw/zinc/10/74/61/533107461.db2.gz GOUJHGQKIBBZAS-JTQLQIEISA-N 1 2 220.276 0.891 20 30 BCEDLO N#CCCCNC(=O)CCn1cc[nH+]c1 ZINC000308868749 385225337 /nfs/dbraw/zinc/22/53/37/385225337.db2.gz RNWZBATYUZBYAZ-UHFFFAOYSA-N 1 2 206.249 0.693 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CCc1ccnn1C ZINC000491298569 385322839 /nfs/dbraw/zinc/32/28/39/385322839.db2.gz VXCARQLRDNTZSN-NSHDSACASA-N 1 2 219.288 0.297 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CCc1ccnn1C ZINC000491298569 385322845 /nfs/dbraw/zinc/32/28/45/385322845.db2.gz VXCARQLRDNTZSN-NSHDSACASA-N 1 2 219.288 0.297 20 30 BCEDLO N#CC1CN(C(=O)[C@@H]2CCc3[nH+]ccn3C2)C1 ZINC000590483734 385342958 /nfs/dbraw/zinc/34/29/58/385342958.db2.gz DRBCDUYHAPYJQQ-SNVBAGLBSA-N 1 2 230.271 0.427 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+](C)Cc1cnn(C)c1C ZINC000491325695 385351444 /nfs/dbraw/zinc/35/14/44/385351444.db2.gz GAEHNBMXNQZMIX-NSHDSACASA-N 1 2 248.330 0.298 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+](C)Cc1cnn(C)c1C ZINC000491325695 385351450 /nfs/dbraw/zinc/35/14/50/385351450.db2.gz GAEHNBMXNQZMIX-NSHDSACASA-N 1 2 248.330 0.298 20 30 BCEDLO C#CC[NH+](CC#C)[C@H](C)C(=O)N(C)CCC#N ZINC000299457942 533119795 /nfs/dbraw/zinc/11/97/95/533119795.db2.gz ZUWHHSXYFGXCCH-GFCCVEGCSA-N 1 2 231.299 0.315 20 30 BCEDLO C#C[C@H](C)[N@H+](C)CN1CC2(CC2)CC1=O ZINC000491690033 385477603 /nfs/dbraw/zinc/47/76/03/385477603.db2.gz LEPNNBVUKTULJS-JTQLQIEISA-N 1 2 206.289 0.910 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)CN1CC2(CC2)CC1=O ZINC000491690033 385477609 /nfs/dbraw/zinc/47/76/09/385477609.db2.gz LEPNNBVUKTULJS-JTQLQIEISA-N 1 2 206.289 0.910 20 30 BCEDLO C#CCN(CC)C(=O)N[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000366096672 533132375 /nfs/dbraw/zinc/13/23/75/533132375.db2.gz YKXPYAPUCPCGRW-JTQLQIEISA-N 1 2 246.314 0.932 20 30 BCEDLO C#CCN(CC)C(=O)N[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000366096672 533132378 /nfs/dbraw/zinc/13/23/78/533132378.db2.gz YKXPYAPUCPCGRW-JTQLQIEISA-N 1 2 246.314 0.932 20 30 BCEDLO CN(CC[NH+]1CCOCC1)c1cccc(C#N)n1 ZINC000265539189 385688502 /nfs/dbraw/zinc/68/85/02/385688502.db2.gz DDDHNCNQUYJGAK-UHFFFAOYSA-N 1 2 246.314 0.722 20 30 BCEDLO C=CCNC(=O)C[NH2+]Cc1nc(C#N)cs1 ZINC000309592207 385721720 /nfs/dbraw/zinc/72/17/20/385721720.db2.gz HDYSAQIGIAABNK-UHFFFAOYSA-N 1 2 236.300 0.407 20 30 BCEDLO CO/N=C/C(=O)NCc1cn2ccc(C)cc2[nH+]1 ZINC000283681511 385828047 /nfs/dbraw/zinc/82/80/47/385828047.db2.gz GGDZGYWPGOLWOA-VGOFMYFVSA-N 1 2 246.270 0.891 20 30 BCEDLO C#CC[NH+]1CCN(c2ncnc(CC)c2F)CC1 ZINC000270946744 533156988 /nfs/dbraw/zinc/15/69/88/533156988.db2.gz NTMXAMYCYHFJFK-UHFFFAOYSA-N 1 2 248.305 0.933 20 30 BCEDLO C#CC[NH+]1CCN([C@H](C)c2nc(C)no2)CC1 ZINC000105864028 533157671 /nfs/dbraw/zinc/15/76/71/533157671.db2.gz BETJWOUTEGAUBK-SNVBAGLBSA-N 1 2 234.303 0.690 20 30 BCEDLO C[C@@H](C#N)OCC[N@@H+]1CCN2C(=O)OC[C@H]2C1 ZINC000496779856 533161091 /nfs/dbraw/zinc/16/10/91/533161091.db2.gz CFPKUKYBHXOXNZ-VHSXEESVSA-N 1 2 239.275 0.051 20 30 BCEDLO C[C@@H](C#N)OCC[N@H+]1CCN2C(=O)OC[C@H]2C1 ZINC000496779856 533161097 /nfs/dbraw/zinc/16/10/97/533161097.db2.gz CFPKUKYBHXOXNZ-VHSXEESVSA-N 1 2 239.275 0.051 20 30 BCEDLO N#CCNC(=O)C[N@@H+]1CCOC2(CCCC2)C1 ZINC000408349713 386172608 /nfs/dbraw/zinc/17/26/08/386172608.db2.gz TYGSQAOHPQWNRN-UHFFFAOYSA-N 1 2 237.303 0.271 20 30 BCEDLO N#CCNC(=O)C[N@H+]1CCOC2(CCCC2)C1 ZINC000408349713 386172618 /nfs/dbraw/zinc/17/26/18/386172618.db2.gz TYGSQAOHPQWNRN-UHFFFAOYSA-N 1 2 237.303 0.271 20 30 BCEDLO C#CC[N@H+]1CCOC[C@H]1[C@@H]1CCCC1=O ZINC000375231003 533159518 /nfs/dbraw/zinc/15/95/18/533159518.db2.gz XGADNHYLISIHNV-QWRGUYRKSA-N 1 2 207.273 0.690 20 30 BCEDLO C#CC[N@@H+]1CCOC[C@H]1[C@@H]1CCCC1=O ZINC000375231003 533159520 /nfs/dbraw/zinc/15/95/20/533159520.db2.gz XGADNHYLISIHNV-QWRGUYRKSA-N 1 2 207.273 0.690 20 30 BCEDLO C[C@H](C#N)C(=O)NCC[N@@H+]1CCOCC1(C)C ZINC000347126972 386236952 /nfs/dbraw/zinc/23/69/52/386236952.db2.gz DOUWBWWHYKGFBL-SNVBAGLBSA-N 1 2 239.319 0.373 20 30 BCEDLO C[C@H](C#N)C(=O)NCC[N@H+]1CCOCC1(C)C ZINC000347126972 386236954 /nfs/dbraw/zinc/23/69/54/386236954.db2.gz DOUWBWWHYKGFBL-SNVBAGLBSA-N 1 2 239.319 0.373 20 30 BCEDLO C[C@H](C#N)S(=O)(=O)N1CC[N@H+](C)CC1(C)C ZINC000416449606 386320423 /nfs/dbraw/zinc/32/04/23/386320423.db2.gz JYNFBDXOTZMERN-SECBINFHSA-N 1 2 245.348 0.254 20 30 BCEDLO C[C@H](C#N)S(=O)(=O)N1CC[N@@H+](C)CC1(C)C ZINC000416449606 386320428 /nfs/dbraw/zinc/32/04/28/386320428.db2.gz JYNFBDXOTZMERN-SECBINFHSA-N 1 2 245.348 0.254 20 30 BCEDLO C=CCCC(=O)NC[C@@H]1C[NH+]2CCN1CC2 ZINC000090698375 386262261 /nfs/dbraw/zinc/26/22/61/386262261.db2.gz IVXJJHXKWQNFTJ-LLVKDONJSA-N 1 2 223.320 0.069 20 30 BCEDLO N#Cc1csc(C[N@H+]2C[C@@H](O)C3(CC3)C2)n1 ZINC000572656836 386375458 /nfs/dbraw/zinc/37/54/58/386375458.db2.gz LQYCGMPBURLNCK-SECBINFHSA-N 1 2 235.312 0.971 20 30 BCEDLO N#Cc1csc(C[N@@H+]2C[C@@H](O)C3(CC3)C2)n1 ZINC000572656836 386375463 /nfs/dbraw/zinc/37/54/63/386375463.db2.gz LQYCGMPBURLNCK-SECBINFHSA-N 1 2 235.312 0.971 20 30 BCEDLO Cc1cc(NCC2(O)CCOCC2)c(C#N)c[nH+]1 ZINC000398998119 386410946 /nfs/dbraw/zinc/41/09/46/386410946.db2.gz QZDDKVAEVOKJHD-UHFFFAOYSA-N 1 2 247.298 0.637 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)NC(=O)NC(C)(C)C ZINC000192229439 386487183 /nfs/dbraw/zinc/48/71/83/386487183.db2.gz WSBZRXWOHGLBGT-UHFFFAOYSA-N 1 2 225.292 0.176 20 30 BCEDLO C#CC[N@H+](C)CC(=O)NC(=O)NC(C)(C)C ZINC000192229439 386487188 /nfs/dbraw/zinc/48/71/88/386487188.db2.gz WSBZRXWOHGLBGT-UHFFFAOYSA-N 1 2 225.292 0.176 20 30 BCEDLO C[C@@H](C(=O)N[C@@](C)(C#N)C[NH+](C)C)C1CC1 ZINC000519756630 386547509 /nfs/dbraw/zinc/54/75/09/386547509.db2.gz DMHBEARVAKSBRT-SKDRFNHKSA-N 1 2 223.320 0.993 20 30 BCEDLO Cc1noc(CNC(=O)c2c[nH+]c(C)[nH]2)n1 ZINC000330435081 386693685 /nfs/dbraw/zinc/69/36/85/386693685.db2.gz ADURVWVYOFMNJW-UHFFFAOYSA-N 1 2 221.220 0.914 20 30 BCEDLO Cc1[nH]c(C(=O)NCCC[S@](C)=O)c[nH+]1 ZINC000330468815 386725428 /nfs/dbraw/zinc/72/54/28/386725428.db2.gz YVNFIWNRMJNNHN-HNNXBMFYSA-N 1 2 229.305 0.791 20 30 BCEDLO Cc1[nH]c(C(=O)NC[C@H](O)C(F)F)c[nH+]1 ZINC000330466501 386726131 /nfs/dbraw/zinc/72/61/31/386726131.db2.gz XGLFCKJDADYMCJ-LURJTMIESA-N 1 2 219.191 0.649 20 30 BCEDLO CC#CC[N@H+](C)Cc1cc(=O)c(O)co1 ZINC000293218998 386790427 /nfs/dbraw/zinc/79/04/27/386790427.db2.gz RQDJOVJMZGLYEA-UHFFFAOYSA-N 1 2 207.229 0.801 20 30 BCEDLO CC#CC[N@@H+](C)Cc1cc(=O)c(O)co1 ZINC000293218998 386790433 /nfs/dbraw/zinc/79/04/33/386790433.db2.gz RQDJOVJMZGLYEA-UHFFFAOYSA-N 1 2 207.229 0.801 20 30 BCEDLO CN(CCO)C(=O)NCCCn1cc[nH+]c1 ZINC000330600051 386804741 /nfs/dbraw/zinc/80/47/41/386804741.db2.gz YBZSSGCFRXPXCM-UHFFFAOYSA-N 1 2 226.280 0.111 20 30 BCEDLO CN(CCO)C([O-])=[NH+]CCCn1cc[nH+]c1 ZINC000330600051 386804746 /nfs/dbraw/zinc/80/47/46/386804746.db2.gz YBZSSGCFRXPXCM-UHFFFAOYSA-N 1 2 226.280 0.111 20 30 BCEDLO COCC[C@@](C)(O)CNc1cc(C)[nH+]cc1C#N ZINC000399094858 386815683 /nfs/dbraw/zinc/81/56/83/386815683.db2.gz XXCICBKRKJQPCW-CYBMUJFWSA-N 1 2 249.314 0.883 20 30 BCEDLO CC#CCNC(=O)C(C)(C)c1c[nH]c[nH+]1 ZINC000330681308 386828142 /nfs/dbraw/zinc/82/81/42/386828142.db2.gz ZUADFUPLSAVJLL-UHFFFAOYSA-N 1 2 205.261 0.827 20 30 BCEDLO C[C@H](C#N)CN(C)C(=O)CCc1[nH]cc[nH+]1 ZINC000330685004 386830684 /nfs/dbraw/zinc/83/06/84/386830684.db2.gz KVROLLYDCBUGPO-SECBINFHSA-N 1 2 220.276 0.960 20 30 BCEDLO CCN(C)C(=O)CNc1cc(C)[nH+]cc1C#N ZINC000399519433 386954950 /nfs/dbraw/zinc/95/49/50/386954950.db2.gz QGNMKHUWOWEHIJ-UHFFFAOYSA-N 1 2 232.287 0.574 20 30 BCEDLO C[C@@H]1C[C@@H]1CC(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000516654153 386957346 /nfs/dbraw/zinc/95/73/46/386957346.db2.gz IMTNTZXZTZZPEO-FOGDFJRCSA-N 1 2 223.320 0.993 20 30 BCEDLO CN(CC[NH+]1CCOCC1)c1cnc(C#N)cn1 ZINC000123538210 386988230 /nfs/dbraw/zinc/98/82/30/386988230.db2.gz BUKRTZVXIPEZPE-UHFFFAOYSA-N 1 2 247.302 0.117 20 30 BCEDLO Cc1cc(NC[C@H]2COCCO2)c(C#N)c[nH+]1 ZINC000399597965 387030748 /nfs/dbraw/zinc/03/07/48/387030748.db2.gz RYBJWSBJZJGUSN-NSHDSACASA-N 1 2 233.271 0.511 20 30 BCEDLO Cc1cc(NCC(=O)N2CCCC2)c(C#N)c[nH+]1 ZINC000399401970 387019778 /nfs/dbraw/zinc/01/97/78/387019778.db2.gz WPAMZSLNTUUGKY-UHFFFAOYSA-N 1 2 244.298 0.718 20 30 BCEDLO C#CC[C@H](C)NC(=O)[C@@H]1CCc2[nH+]ccn2C1 ZINC000373725266 533211693 /nfs/dbraw/zinc/21/16/93/533211693.db2.gz FUXPSFVCTUQKFN-WDEREUQCSA-N 1 2 231.299 0.974 20 30 BCEDLO Cc1cc(NCCn2cccn2)c(C#N)c[nH+]1 ZINC000399673029 387091728 /nfs/dbraw/zinc/09/17/28/387091728.db2.gz STJFPLVCDQFUIW-UHFFFAOYSA-N 1 2 227.271 0.992 20 30 BCEDLO C[C@@H]1CN(C(=O)C(C)(C)C#N)CC[N@@H+]1CCO ZINC000188818042 387103765 /nfs/dbraw/zinc/10/37/65/387103765.db2.gz VMFIZQREWKZCLN-SNVBAGLBSA-N 1 2 239.319 0.061 20 30 BCEDLO C[C@@H]1CN(C(=O)C(C)(C)C#N)CC[N@H+]1CCO ZINC000188818042 387103767 /nfs/dbraw/zinc/10/37/67/387103767.db2.gz VMFIZQREWKZCLN-SNVBAGLBSA-N 1 2 239.319 0.061 20 30 BCEDLO C#CCNC(=O)[C@H]1COCC[N@@H+]1CC1CCC1 ZINC000186936052 387144736 /nfs/dbraw/zinc/14/47/36/387144736.db2.gz WGLHHKZYICWRTR-GFCCVEGCSA-N 1 2 236.315 0.237 20 30 BCEDLO C#CCNC(=O)[C@H]1COCC[N@H+]1CC1CCC1 ZINC000186936052 387144740 /nfs/dbraw/zinc/14/47/40/387144740.db2.gz WGLHHKZYICWRTR-GFCCVEGCSA-N 1 2 236.315 0.237 20 30 BCEDLO CC[C@H](CC#N)[NH2+]CC(=O)Nc1cc(C)nn1C ZINC000572300603 387309998 /nfs/dbraw/zinc/30/99/98/387309998.db2.gz GVRVYZRTOVOJGY-SNVBAGLBSA-N 1 2 249.318 0.949 20 30 BCEDLO Cc1cncc(C(=O)N[C@](C)(C#N)C[NH+](C)C)c1 ZINC000572164812 387255881 /nfs/dbraw/zinc/25/58/81/387255881.db2.gz AQQOAAVOIFVNRT-CYBMUJFWSA-N 1 2 246.314 0.964 20 30 BCEDLO C#C[C@@H](C)Nc1[nH+]cnc2c1cnn2C ZINC000164857617 387320844 /nfs/dbraw/zinc/32/08/44/387320844.db2.gz LAQUQYIRALLBKD-SSDOTTSWSA-N 1 2 201.233 0.797 20 30 BCEDLO C#CC[NH+](CC#C)Cc1ccc(C(=O)OC)[nH]1 ZINC000272722870 387458603 /nfs/dbraw/zinc/45/86/03/387458603.db2.gz FTXFUIZRCAMZNT-UHFFFAOYSA-N 1 2 230.267 0.870 20 30 BCEDLO C#CCC[NH+]1CCN(C(=O)c2ncoc2C)CC1 ZINC000263793921 387385969 /nfs/dbraw/zinc/38/59/69/387385969.db2.gz JIYGXXRAOONWFL-UHFFFAOYSA-N 1 2 247.298 0.764 20 30 BCEDLO C=C1CC[NH+](Cc2nc(N)nc(N)n2)CC1 ZINC000264473758 387503303 /nfs/dbraw/zinc/50/33/03/387503303.db2.gz OJJSURVQSBRANN-UHFFFAOYSA-N 1 2 220.280 0.188 20 30 BCEDLO C#CC[N@@H+](CC(=O)NCc1ccco1)C1CC1 ZINC000274204238 387468025 /nfs/dbraw/zinc/46/80/25/387468025.db2.gz RYHZXKNDQSGWEV-UHFFFAOYSA-N 1 2 232.283 0.993 20 30 BCEDLO C#CC[N@H+](CC(=O)NCc1ccco1)C1CC1 ZINC000274204238 387468030 /nfs/dbraw/zinc/46/80/30/387468030.db2.gz RYHZXKNDQSGWEV-UHFFFAOYSA-N 1 2 232.283 0.993 20 30 BCEDLO C[C@@H]1COCC[N@@H+]1CCn1ccnc1C#N ZINC000191568656 387489974 /nfs/dbraw/zinc/48/99/74/387489974.db2.gz QVIPSKHXZRBSCY-SNVBAGLBSA-N 1 2 220.276 0.475 20 30 BCEDLO C[C@@H]1COCC[N@H+]1CCn1ccnc1C#N ZINC000191568656 387489981 /nfs/dbraw/zinc/48/99/81/387489981.db2.gz QVIPSKHXZRBSCY-SNVBAGLBSA-N 1 2 220.276 0.475 20 30 BCEDLO CC#CC(=O)N[C@@H]1CCN(c2cccc[nH+]2)C1 ZINC000278290888 387550589 /nfs/dbraw/zinc/55/05/89/387550589.db2.gz GXFKCKKBIVCITF-LLVKDONJSA-N 1 2 229.283 0.800 20 30 BCEDLO CCN(CC[NH+]1CCOCC1)C[C@H](C)C#N ZINC000042449655 387627580 /nfs/dbraw/zinc/62/75/80/387627580.db2.gz VCXCYRWKYVSVHH-GFCCVEGCSA-N 1 2 225.336 0.800 20 30 BCEDLO CCCCOC[C@H](O)C[NH+]1CC(O)(CC#N)C1 ZINC000424133492 387654731 /nfs/dbraw/zinc/65/47/31/387654731.db2.gz JMVUFZOZHPLJRM-LLVKDONJSA-N 1 2 242.319 0.124 20 30 BCEDLO CC#CC[NH+]1CCN(CC(F)F)CC1 ZINC000159843691 388033336 /nfs/dbraw/zinc/03/33/36/388033336.db2.gz BSKCGKLGZJMFMV-UHFFFAOYSA-N 1 2 202.248 0.892 20 30 BCEDLO C=CCCC(=O)NCC[N@H+]1C[C@H]2CC[C@@H](C1)O2 ZINC000456215585 388185616 /nfs/dbraw/zinc/18/56/16/388185616.db2.gz LWTSURUDKZUNGR-TXEJJXNPSA-N 1 2 238.331 0.932 20 30 BCEDLO C=CCCC(=O)NCC[N@@H+]1C[C@H]2CC[C@@H](C1)O2 ZINC000456215585 388185617 /nfs/dbraw/zinc/18/56/17/388185617.db2.gz LWTSURUDKZUNGR-TXEJJXNPSA-N 1 2 238.331 0.932 20 30 BCEDLO C#CC[N@H+]1CCN(C(=O)C2CC2)CC1(C)C ZINC000490923513 388260562 /nfs/dbraw/zinc/26/05/62/388260562.db2.gz KZOTZQOIMZIEIY-UHFFFAOYSA-N 1 2 220.316 0.952 20 30 BCEDLO C#CC[N@@H+]1CCN(C(=O)C2CC2)CC1(C)C ZINC000490923513 388260564 /nfs/dbraw/zinc/26/05/64/388260564.db2.gz KZOTZQOIMZIEIY-UHFFFAOYSA-N 1 2 220.316 0.952 20 30 BCEDLO C#CC[N@@H+](CCC1CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000490838392 388256032 /nfs/dbraw/zinc/25/60/32/388256032.db2.gz BGJQAKGXKISDTA-GFCCVEGCSA-N 1 2 241.356 0.909 20 30 BCEDLO C#CC[N@H+](CCC1CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000490838392 388256034 /nfs/dbraw/zinc/25/60/34/388256034.db2.gz BGJQAKGXKISDTA-GFCCVEGCSA-N 1 2 241.356 0.909 20 30 BCEDLO C#CC[N@H+](CC#CC)[C@H](C)C(=O)NC(=O)NCC ZINC000490842138 388256833 /nfs/dbraw/zinc/25/68/33/388256833.db2.gz ZEVUOSDFALTIFF-LLVKDONJSA-N 1 2 249.314 0.179 20 30 BCEDLO C#CC[N@@H+](CC#CC)[C@H](C)C(=O)NC(=O)NCC ZINC000490842138 388256835 /nfs/dbraw/zinc/25/68/35/388256835.db2.gz ZEVUOSDFALTIFF-LLVKDONJSA-N 1 2 249.314 0.179 20 30 BCEDLO C#CCN(CC)C(=O)[C@@H]1CCn2c[nH+]cc2C1 ZINC000490866376 388257275 /nfs/dbraw/zinc/25/72/75/388257275.db2.gz ONVWIJJPBAULTJ-LLVKDONJSA-N 1 2 231.299 0.927 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@H+]1CCO[C@@H](C(C)C)C1 ZINC000490923668 388259634 /nfs/dbraw/zinc/25/96/34/388259634.db2.gz LMWMYZAHRGLJGW-VXGBXAGGSA-N 1 2 238.331 0.481 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@@H+]1CCO[C@@H](C(C)C)C1 ZINC000490923668 388259636 /nfs/dbraw/zinc/25/96/36/388259636.db2.gz LMWMYZAHRGLJGW-VXGBXAGGSA-N 1 2 238.331 0.481 20 30 BCEDLO C#CCNC(=O)N(C)Cc1[nH+]ccn1C ZINC000490900878 388260069 /nfs/dbraw/zinc/26/00/69/388260069.db2.gz YMVJVHSDMKLGTL-UHFFFAOYSA-N 1 2 206.249 0.195 20 30 BCEDLO C#CC[NH+]1CCN(Cc2cscn2)CC1 ZINC000490605603 388241559 /nfs/dbraw/zinc/24/15/59/388241559.db2.gz RPDWRODMQMVCHA-UHFFFAOYSA-N 1 2 221.329 0.894 20 30 BCEDLO C#CC[N@@H+](CC#CC)CC(=O)N(C)CC1CC1 ZINC000490687263 388247416 /nfs/dbraw/zinc/24/74/16/388247416.db2.gz BAELVMHAAXHSON-UHFFFAOYSA-N 1 2 232.327 0.813 20 30 BCEDLO C#CC[N@H+](CC#CC)CC(=O)N(C)CC1CC1 ZINC000490687263 388247417 /nfs/dbraw/zinc/24/74/17/388247417.db2.gz BAELVMHAAXHSON-UHFFFAOYSA-N 1 2 232.327 0.813 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1C[C@H]1CC[C@@H](C)O1 ZINC000491265538 388281141 /nfs/dbraw/zinc/28/11/41/388281141.db2.gz LKKZAPZTCQGIBR-IJLUTSLNSA-N 1 2 209.289 0.888 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1C[C@H]1CC[C@@H](C)O1 ZINC000491265538 388281143 /nfs/dbraw/zinc/28/11/43/388281143.db2.gz LKKZAPZTCQGIBR-IJLUTSLNSA-N 1 2 209.289 0.888 20 30 BCEDLO C=C[C@@H]1OCC[C@H]1[NH2+]Cc1nc(N(C)C)no1 ZINC000451609842 388283898 /nfs/dbraw/zinc/28/38/98/388283898.db2.gz RELHZGNCHSUWAL-BDAKNGLRSA-N 1 2 238.291 0.569 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CCC(=O)OC(C)C ZINC000491298956 388283995 /nfs/dbraw/zinc/28/39/95/388283995.db2.gz XOQAYUOITGXPLL-LLVKDONJSA-N 1 2 225.288 0.662 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CCC(=O)OC(C)C ZINC000491298956 388283997 /nfs/dbraw/zinc/28/39/97/388283997.db2.gz XOQAYUOITGXPLL-LLVKDONJSA-N 1 2 225.288 0.662 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CCc1ccncc1 ZINC000491396674 388292025 /nfs/dbraw/zinc/29/20/25/388292025.db2.gz ZHWMBPNPVNKJPK-ZDUSSCGKSA-N 1 2 216.284 0.958 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CCc1ccncc1 ZINC000491396674 388292027 /nfs/dbraw/zinc/29/20/27/388292027.db2.gz ZHWMBPNPVNKJPK-ZDUSSCGKSA-N 1 2 216.284 0.958 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CCC(=O)NC(C)C ZINC000491484875 388298239 /nfs/dbraw/zinc/29/82/39/388298239.db2.gz LGAWUKQUYVWDJG-LLVKDONJSA-N 1 2 224.304 0.235 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CCC(=O)NC(C)C ZINC000491484875 388298241 /nfs/dbraw/zinc/29/82/41/388298241.db2.gz LGAWUKQUYVWDJG-LLVKDONJSA-N 1 2 224.304 0.235 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CCc1ccnn1CC ZINC000491523279 388300845 /nfs/dbraw/zinc/30/08/45/388300845.db2.gz CTTOTYFFZAUPLP-GFCCVEGCSA-N 1 2 233.315 0.780 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CCc1ccnn1CC ZINC000491523279 388300847 /nfs/dbraw/zinc/30/08/47/388300847.db2.gz CTTOTYFFZAUPLP-GFCCVEGCSA-N 1 2 233.315 0.780 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CCc1cnn(CC)c1 ZINC000491553664 388303439 /nfs/dbraw/zinc/30/34/39/388303439.db2.gz BPILEBTWSCGNEB-CYBMUJFWSA-N 1 2 233.315 0.780 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CCc1cnn(CC)c1 ZINC000491553664 388303440 /nfs/dbraw/zinc/30/34/40/388303440.db2.gz BPILEBTWSCGNEB-CYBMUJFWSA-N 1 2 233.315 0.780 20 30 BCEDLO C#CCNC(=O)[C@H]1CCn2cc[nH+]c2C1 ZINC000491554667 388303508 /nfs/dbraw/zinc/30/35/08/388303508.db2.gz LEMSTVDUHMHESP-VIFPVBQESA-N 1 2 203.245 0.195 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)CN1CC(=O)N(C(C)C)C1=O ZINC000491625058 388305883 /nfs/dbraw/zinc/30/58/83/388305883.db2.gz HOHCJINDHMKUSM-SNVBAGLBSA-N 1 2 237.303 0.570 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)CN1CC(=O)N(C(C)C)C1=O ZINC000491625058 388305884 /nfs/dbraw/zinc/30/58/84/388305884.db2.gz HOHCJINDHMKUSM-SNVBAGLBSA-N 1 2 237.303 0.570 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CCC(=O)OCC ZINC000491636145 388307359 /nfs/dbraw/zinc/30/73/59/388307359.db2.gz SRMGDGRRXBGIAQ-SNVBAGLBSA-N 1 2 211.261 0.274 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CCC(=O)OCC ZINC000491636145 388307360 /nfs/dbraw/zinc/30/73/60/388307360.db2.gz SRMGDGRRXBGIAQ-SNVBAGLBSA-N 1 2 211.261 0.274 20 30 BCEDLO C#C[C@H](C)N(C)c1nc(C)[nH+]c(N(C)C)n1 ZINC000491654496 388308350 /nfs/dbraw/zinc/30/83/50/388308350.db2.gz ALFRGFSQASKFKU-QMMMGPOBSA-N 1 2 219.292 0.704 20 30 BCEDLO C#C[C@H](C)N(C)c1nc(N(C)C)nc(C)[nH+]1 ZINC000491654496 388308351 /nfs/dbraw/zinc/30/83/51/388308351.db2.gz ALFRGFSQASKFKU-QMMMGPOBSA-N 1 2 219.292 0.704 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1Cc1ccc(C(N)=O)cc1 ZINC000491659942 388309018 /nfs/dbraw/zinc/30/90/18/388309018.db2.gz CIQOBRIDVGZSPS-ZDUSSCGKSA-N 1 2 244.294 0.620 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1Cc1ccc(C(N)=O)cc1 ZINC000491659942 388309019 /nfs/dbraw/zinc/30/90/19/388309019.db2.gz CIQOBRIDVGZSPS-ZDUSSCGKSA-N 1 2 244.294 0.620 20 30 BCEDLO C#C[C@@H]1COCCN1Cc1[nH+]ccn1CC ZINC000491679186 388310457 /nfs/dbraw/zinc/31/04/57/388310457.db2.gz DFWHDXKHYVEVON-LLVKDONJSA-N 1 2 219.288 0.737 20 30 BCEDLO C#C[C@@H]1COCCN1C(=O)Nc1cc[nH+]cc1C ZINC000491710247 388313970 /nfs/dbraw/zinc/31/39/70/388313970.db2.gz RFIIGOQVJZTZCP-LLVKDONJSA-N 1 2 245.282 0.678 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CCC(=O)NCCCC ZINC000491713394 388314012 /nfs/dbraw/zinc/31/40/12/388314012.db2.gz CELWDLZMEGUENK-GFCCVEGCSA-N 1 2 238.331 0.627 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CCC(=O)NCCCC ZINC000491713394 388314013 /nfs/dbraw/zinc/31/40/13/388314013.db2.gz CELWDLZMEGUENK-GFCCVEGCSA-N 1 2 238.331 0.627 20 30 BCEDLO C#CC[NH+](CC#C)C[C@](C)(O)C(F)(F)F ZINC000491725994 388315072 /nfs/dbraw/zinc/31/50/72/388315072.db2.gz CLAPYRZDDHVHHE-VIFPVBQESA-N 1 2 219.206 0.868 20 30 BCEDLO C#CCN(CC#N)C(=O)C[NH+]1CC(C)(C)C1 ZINC000491732704 388315855 /nfs/dbraw/zinc/31/58/55/388315855.db2.gz ATYDZTWOZPTEEF-UHFFFAOYSA-N 1 2 219.288 0.314 20 30 BCEDLO C#CCN(CC#N)Cc1[nH+]ccn1CC ZINC000491748886 388317241 /nfs/dbraw/zinc/31/72/41/388317241.db2.gz FDYZIKFDUOVCDD-UHFFFAOYSA-N 1 2 202.261 0.862 20 30 BCEDLO C#CCN(CC#N)C(=O)C[C@@H](C)n1cc[nH+]c1 ZINC000491757338 388318383 /nfs/dbraw/zinc/31/83/83/388318383.db2.gz DCUYXQSRTVJMDZ-LLVKDONJSA-N 1 2 230.271 0.820 20 30 BCEDLO C#CCNC(=O)C1CC[NH+](Cc2ncc[nH]2)CC1 ZINC000491805034 388321882 /nfs/dbraw/zinc/32/18/82/388321882.db2.gz NWUNSPQYVASEDB-UHFFFAOYSA-N 1 2 246.314 0.371 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1C[C@@H](O)CCC=C ZINC000491807452 388322076 /nfs/dbraw/zinc/32/20/76/388322076.db2.gz SSQBXSGQFJXDPZ-RYUDHWBXSA-N 1 2 209.289 0.648 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1C[C@@H](O)CCC=C ZINC000491807452 388322077 /nfs/dbraw/zinc/32/20/77/388322077.db2.gz SSQBXSGQFJXDPZ-RYUDHWBXSA-N 1 2 209.289 0.648 20 30 BCEDLO C#CC[N@@H+]1CCO[C@H](COCC2CC2)C1 ZINC000491041090 388266761 /nfs/dbraw/zinc/26/67/61/388266761.db2.gz XHZFGQTWSVJXKF-LBPRGKRZSA-N 1 2 209.289 0.747 20 30 BCEDLO C#CC[N@H+]1CCO[C@H](COCC2CC2)C1 ZINC000491041090 388266764 /nfs/dbraw/zinc/26/67/64/388266764.db2.gz XHZFGQTWSVJXKF-LBPRGKRZSA-N 1 2 209.289 0.747 20 30 BCEDLO C#CC[N@@H+](CC[C@@H](C)F)[C@H]1CCS(=O)(=O)C1 ZINC000491070287 388267648 /nfs/dbraw/zinc/26/76/48/388267648.db2.gz ANEZZVVPANPBGC-MNOVXSKESA-N 1 2 247.335 0.857 20 30 BCEDLO C#CC[N@H+](CC[C@@H](C)F)[C@H]1CCS(=O)(=O)C1 ZINC000491070287 388267649 /nfs/dbraw/zinc/26/76/49/388267649.db2.gz ANEZZVVPANPBGC-MNOVXSKESA-N 1 2 247.335 0.857 20 30 BCEDLO COC(=O)[C@H](c1cccc(C#N)c1)[N@H+](C)CCO ZINC000270787372 388366672 /nfs/dbraw/zinc/36/66/72/388366672.db2.gz QNKFALRKDABWPP-LBPRGKRZSA-N 1 2 248.282 0.696 20 30 BCEDLO COC(=O)[C@H](c1cccc(C#N)c1)[N@@H+](C)CCO ZINC000270787372 388366675 /nfs/dbraw/zinc/36/66/75/388366675.db2.gz QNKFALRKDABWPP-LBPRGKRZSA-N 1 2 248.282 0.696 20 30 BCEDLO C=C(C)[C@@H](CO)[NH+]1CCN(C(=O)C(C)C)CC1 ZINC000649225164 388462926 /nfs/dbraw/zinc/46/29/26/388462926.db2.gz WRVXKKZDIQTYOL-GFCCVEGCSA-N 1 2 240.347 0.724 20 30 BCEDLO C#CC[N@@H+](C)[C@@H]1CCCC[C@@H]1S(C)(=O)=O ZINC000177012650 388471038 /nfs/dbraw/zinc/47/10/38/388471038.db2.gz ZKHXTZIDJOXBPY-MNOVXSKESA-N 1 2 229.345 0.907 20 30 BCEDLO C#CC[N@H+](C)[C@@H]1CCCC[C@@H]1S(C)(=O)=O ZINC000177012650 388471039 /nfs/dbraw/zinc/47/10/39/388471039.db2.gz ZKHXTZIDJOXBPY-MNOVXSKESA-N 1 2 229.345 0.907 20 30 BCEDLO N#C[C@@H]1CC[N@@H+](C[C@H](O)CC2(O)CCC2)C1 ZINC000528561318 388547444 /nfs/dbraw/zinc/54/74/44/388547444.db2.gz QHDACGANFBTCPS-WDEREUQCSA-N 1 2 224.304 0.498 20 30 BCEDLO N#C[C@@H]1CC[N@H+](C[C@H](O)CC2(O)CCC2)C1 ZINC000528561318 388547447 /nfs/dbraw/zinc/54/74/47/388547447.db2.gz QHDACGANFBTCPS-WDEREUQCSA-N 1 2 224.304 0.498 20 30 BCEDLO C#CCN(C)C(=O)NCc1[nH+]ccn1C ZINC000491295185 256787759 /nfs/dbraw/zinc/78/77/59/256787759.db2.gz FVUBGIDKJJBKIZ-UHFFFAOYSA-N 1 2 206.249 0.195 20 30 BCEDLO C=CC[C@@H](CO)NC(=O)[C@H](C)Cc1c[nH+]c[nH]1 ZINC000565193826 388596716 /nfs/dbraw/zinc/59/67/16/388596716.db2.gz HUHIVVNCIMPJLB-ZJUUUORDSA-N 1 2 237.303 0.642 20 30 BCEDLO C=CC[C@@H](CO)NC(=O)[C@H](C)Cc1c[nH]c[nH+]1 ZINC000565193826 388596720 /nfs/dbraw/zinc/59/67/20/388596720.db2.gz HUHIVVNCIMPJLB-ZJUUUORDSA-N 1 2 237.303 0.642 20 30 BCEDLO C=CC[C@H](CO)NC(=O)[C@H](C)Cc1c[nH+]c[nH]1 ZINC000565193813 388598058 /nfs/dbraw/zinc/59/80/58/388598058.db2.gz HUHIVVNCIMPJLB-NXEZZACHSA-N 1 2 237.303 0.642 20 30 BCEDLO C=CC[C@H](CO)NC(=O)[C@H](C)Cc1c[nH]c[nH+]1 ZINC000565193813 388598059 /nfs/dbraw/zinc/59/80/59/388598059.db2.gz HUHIVVNCIMPJLB-NXEZZACHSA-N 1 2 237.303 0.642 20 30 BCEDLO CN(CC[NH+]1CCOCC1)c1ccc(C#N)nn1 ZINC000302002942 388618041 /nfs/dbraw/zinc/61/80/41/388618041.db2.gz RCHIUNNBBSMKDN-UHFFFAOYSA-N 1 2 247.302 0.117 20 30 BCEDLO C[C@@H](CO)[N@H+](C)Cc1nc(C#N)cs1 ZINC000356311944 388606013 /nfs/dbraw/zinc/60/60/13/388606013.db2.gz WYGQSPWDWWGFJH-ZETCQYMHSA-N 1 2 211.290 0.827 20 30 BCEDLO C[C@@H](CO)[N@@H+](C)Cc1nc(C#N)cs1 ZINC000356311944 388606016 /nfs/dbraw/zinc/60/60/16/388606016.db2.gz WYGQSPWDWWGFJH-ZETCQYMHSA-N 1 2 211.290 0.827 20 30 BCEDLO N#Cc1ccc(S(=O)(=O)Nc2c[nH+]c[nH]2)cn1 ZINC000521529741 388673644 /nfs/dbraw/zinc/67/36/44/388673644.db2.gz HPIUEGJHSFJJTQ-UHFFFAOYSA-N 1 2 249.255 0.477 20 30 BCEDLO CN(Cc1[nH+]ccn1C)C(=O)c1ccc(C#N)[nH]1 ZINC000123973833 388738634 /nfs/dbraw/zinc/73/86/34/388738634.db2.gz SGEKMYDXYVUFOM-UHFFFAOYSA-N 1 2 243.270 0.892 20 30 BCEDLO C#CC[N@H+](CC1CC1)[C@H]1CCS(=O)(=O)C1 ZINC000126248989 388692157 /nfs/dbraw/zinc/69/21/57/388692157.db2.gz KIXYZPLDNPNGHA-NSHDSACASA-N 1 2 227.329 0.519 20 30 BCEDLO C#CC[N@@H+](CC1CC1)[C@H]1CCS(=O)(=O)C1 ZINC000126248989 388692160 /nfs/dbraw/zinc/69/21/60/388692160.db2.gz KIXYZPLDNPNGHA-NSHDSACASA-N 1 2 227.329 0.519 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@H+]1CCO[C@@](C)(CC)C1 ZINC000248922166 388699236 /nfs/dbraw/zinc/69/92/36/388699236.db2.gz LBCWVMDJEPBAJP-YPMHNXCESA-N 1 2 238.331 0.625 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@@H+]1CCO[C@@](C)(CC)C1 ZINC000248922166 388699238 /nfs/dbraw/zinc/69/92/38/388699238.db2.gz LBCWVMDJEPBAJP-YPMHNXCESA-N 1 2 238.331 0.625 20 30 BCEDLO Cc1cc(N2C[C@@H](CO)[C@H](CO)C2)c(C#N)c[nH+]1 ZINC000528112894 388703651 /nfs/dbraw/zinc/70/36/51/388703651.db2.gz YMYZGXPDSUCEPF-RYUDHWBXSA-N 1 2 247.298 0.299 20 30 BCEDLO Cc1cc(NC[C@@H](O)[C@@H]2CCCO2)c(C#N)c[nH+]1 ZINC000528136377 388704026 /nfs/dbraw/zinc/70/40/26/388704026.db2.gz MAMZYEUNBXQPPZ-OLZOCXBDSA-N 1 2 247.298 0.635 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@H+]1CCO[C@@H](CC)C1 ZINC000249053779 388706114 /nfs/dbraw/zinc/70/61/14/388706114.db2.gz LAVDTRSCVBUIOL-MNOVXSKESA-N 1 2 224.304 0.235 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@@H+]1CCO[C@@H](CC)C1 ZINC000249053779 388706115 /nfs/dbraw/zinc/70/61/15/388706115.db2.gz LAVDTRSCVBUIOL-MNOVXSKESA-N 1 2 224.304 0.235 20 30 BCEDLO N#Cc1ncn(CC[N@H+]2C[C@H]3CC[C@@H](C2)O3)n1 ZINC000378493172 388728495 /nfs/dbraw/zinc/72/84/95/388728495.db2.gz JDDLCUYJHJPXIQ-AOOOYVTPSA-N 1 2 233.275 0.013 20 30 BCEDLO N#Cc1ncn(CC[N@@H+]2C[C@H]3CC[C@@H](C2)O3)n1 ZINC000378493172 388728497 /nfs/dbraw/zinc/72/84/97/388728497.db2.gz JDDLCUYJHJPXIQ-AOOOYVTPSA-N 1 2 233.275 0.013 20 30 BCEDLO CC#CC[C@@H](CO)NC(=O)CCn1cc[nH+]c1 ZINC000649186871 388898851 /nfs/dbraw/zinc/89/88/51/388898851.db2.gz FOMLEWUVHMDAJG-NSHDSACASA-N 1 2 235.287 0.164 20 30 BCEDLO C[C@H](CC(=O)N[C@@H](C)C#N)n1cc[nH+]c1 ZINC000565046935 388911856 /nfs/dbraw/zinc/91/18/56/388911856.db2.gz HSCCLNXOLKHITH-DTWKUNHWSA-N 1 2 206.249 0.862 20 30 BCEDLO N#CCCC[NH+]1CCN(C(=O)CC#N)CC1 ZINC000565160116 388919010 /nfs/dbraw/zinc/91/90/10/388919010.db2.gz BPGCTJUBTZTARK-UHFFFAOYSA-N 1 2 220.276 0.348 20 30 BCEDLO C#C[C@@H](C)[NH2+][C@H](C(N)=O)c1ccc(F)cc1 ZINC000184695876 533234816 /nfs/dbraw/zinc/23/48/16/533234816.db2.gz PYEJQUSGPTYQAV-KCJUWKMLSA-N 1 2 220.247 0.963 20 30 BCEDLO C[C@@H](CC#N)NC(=O)/C=C/c1[nH]cc[nH+]1 ZINC000493471323 533401396 /nfs/dbraw/zinc/40/13/96/533401396.db2.gz YPKDCQXEJLJXFK-SGJFDWMWSA-N 1 2 204.233 0.841 20 30 BCEDLO C[C@@H](CC#N)NC(=O)C=Cc1c[nH]c[nH+]1 ZINC000493111593 533402947 /nfs/dbraw/zinc/40/29/47/533402947.db2.gz CHFGCORGTSTXSQ-KZUAUGPASA-N 1 2 204.233 0.841 20 30 BCEDLO C[C@H](CC#N)[N@H+](C)C[C@@H]1CN(C)C(=O)O1 ZINC000496405492 533603142 /nfs/dbraw/zinc/60/31/42/533603142.db2.gz ZBMWDXFBQPFDAX-RKDXNWHRSA-N 1 2 211.265 0.671 20 30 BCEDLO C[C@H](CC#N)[N@@H+](C)C[C@@H]1CN(C)C(=O)O1 ZINC000496405492 533603144 /nfs/dbraw/zinc/60/31/44/533603144.db2.gz ZBMWDXFBQPFDAX-RKDXNWHRSA-N 1 2 211.265 0.671 20 30 BCEDLO CC#CCNc1[nH+]cnc2c1cnn2C ZINC000129883790 133656666 /nfs/dbraw/zinc/65/66/66/133656666.db2.gz WOMLBZORHBEQHO-UHFFFAOYSA-N 1 2 201.233 0.799 20 30 BCEDLO C=C[C@](C)(O)CC(=O)N(C)Cc1[nH]cc[nH+]1 ZINC000354245110 134167037 /nfs/dbraw/zinc/16/70/37/134167037.db2.gz SSUCZCUVSYSHIX-NSHDSACASA-N 1 2 223.276 0.695 20 30 BCEDLO C=CCCC(=O)NCC[N@H+]1CCOC[C@H]1C ZINC000355071823 134171482 /nfs/dbraw/zinc/17/14/82/134171482.db2.gz OPLMKNYTFGEGHP-LLVKDONJSA-N 1 2 226.320 0.790 20 30 BCEDLO C=CCCC(=O)NCC[N@@H+]1CCOC[C@H]1C ZINC000355071823 134171483 /nfs/dbraw/zinc/17/14/83/134171483.db2.gz OPLMKNYTFGEGHP-LLVKDONJSA-N 1 2 226.320 0.790 20 30 BCEDLO CN(CCCn1cc[nH+]c1)C(=O)CC#N ZINC000357125697 134182275 /nfs/dbraw/zinc/18/22/75/134182275.db2.gz NBDAWCSQCFMZDH-UHFFFAOYSA-N 1 2 206.249 0.645 20 30 BCEDLO N#CCC(=O)N1CC[C@H](Oc2cc[nH+]cc2)C1 ZINC000357369196 134182980 /nfs/dbraw/zinc/18/29/80/134182980.db2.gz GDBGSICLSIGXQQ-NSHDSACASA-N 1 2 231.255 0.975 20 30 BCEDLO C=C(C)CNC(=O)NCc1c[nH+]cn1C ZINC000357917175 134186105 /nfs/dbraw/zinc/18/61/05/134186105.db2.gz KQRAVVRKXNDDFK-UHFFFAOYSA-N 1 2 208.265 0.795 20 30 BCEDLO C=CC[N@@H+](CCOC)Cc1cc(=O)c(O)co1 ZINC000361995614 134208487 /nfs/dbraw/zinc/20/84/87/134208487.db2.gz GDBRCJSSLREFHT-UHFFFAOYSA-N 1 2 239.271 0.980 20 30 BCEDLO C=CC[N@H+](CCOC)Cc1cc(=O)c(O)co1 ZINC000361995614 134208488 /nfs/dbraw/zinc/20/84/88/134208488.db2.gz GDBRCJSSLREFHT-UHFFFAOYSA-N 1 2 239.271 0.980 20 30 BCEDLO C[C@H]1C[C@@H]([NH+]2CCOCC2)CN1C(=O)CC#N ZINC000367730010 134216261 /nfs/dbraw/zinc/21/62/61/134216261.db2.gz RCWREFQWWFDYSP-WDEREUQCSA-N 1 2 237.303 0.222 20 30 BCEDLO N#CCC[N@H+]1CCCN(C(=O)C2CC2)CC1 ZINC000121346834 134233401 /nfs/dbraw/zinc/23/34/01/134233401.db2.gz FXHHDGLFMHGQGV-UHFFFAOYSA-N 1 2 221.304 0.844 20 30 BCEDLO N#CCC[N@@H+]1CCCN(C(=O)C2CC2)CC1 ZINC000121346834 134233402 /nfs/dbraw/zinc/23/34/02/134233402.db2.gz FXHHDGLFMHGQGV-UHFFFAOYSA-N 1 2 221.304 0.844 20 30 BCEDLO C[N@H+](CC#N)C1CCN(c2cnccn2)CC1 ZINC000375921224 134241185 /nfs/dbraw/zinc/24/11/85/134241185.db2.gz QPUDWYBPACPHQS-UHFFFAOYSA-N 1 2 231.303 0.901 20 30 BCEDLO C[N@@H+](CC#N)C1CCN(c2cnccn2)CC1 ZINC000375921224 134241186 /nfs/dbraw/zinc/24/11/86/134241186.db2.gz QPUDWYBPACPHQS-UHFFFAOYSA-N 1 2 231.303 0.901 20 30 BCEDLO N#Cc1c[nH]c(C(=O)NCCn2cc[nH+]c2)c1 ZINC000175285267 134286519 /nfs/dbraw/zinc/28/65/19/134286519.db2.gz ALEXBCAIDBQSRX-UHFFFAOYSA-N 1 2 229.243 0.513 20 30 BCEDLO C=C(C)C[N@@H+](C)Cc1nc(N)nc(N)n1 ZINC000181289270 134335232 /nfs/dbraw/zinc/33/52/32/134335232.db2.gz NKECQWTVJGOIPI-UHFFFAOYSA-N 1 2 208.269 0.044 20 30 BCEDLO C=C(C)C[N@H+](C)Cc1nc(N)nc(N)n1 ZINC000181289270 134335233 /nfs/dbraw/zinc/33/52/33/134335233.db2.gz NKECQWTVJGOIPI-UHFFFAOYSA-N 1 2 208.269 0.044 20 30 BCEDLO CC#CCCCC(=O)NC[C@H]1C[NH+]2CCN1CC2 ZINC000185915711 134397023 /nfs/dbraw/zinc/39/70/23/134397023.db2.gz VJOCEDLCOCXVPS-ZDUSSCGKSA-N 1 2 249.358 0.296 20 30 BCEDLO C[C@@H](C#N)C(=O)N1CC[NH2+][C@@H](c2ccncc2)C1 ZINC000337643603 135021436 /nfs/dbraw/zinc/02/14/36/135021436.db2.gz HWBPZHTXFRAJJE-CMPLNLGQSA-N 1 2 244.298 0.714 20 30 BCEDLO C=CC[C@@H](CO)CNc1[nH+]cnc2c1cnn2C ZINC000337843901 135023727 /nfs/dbraw/zinc/02/37/27/135023727.db2.gz CHTPIGNUPKBARX-SECBINFHSA-N 1 2 247.302 0.960 20 30 BCEDLO C=CCN1CC[C@@H]([N@@H+]2CC[C@@](F)(CO)C2)C1=O ZINC000338597922 135041721 /nfs/dbraw/zinc/04/17/21/135041721.db2.gz ZLLWHBKQGIJXGH-PWSUYJOCSA-N 1 2 242.294 0.180 20 30 BCEDLO C=CCN1CC[C@@H]([N@H+]2CC[C@@](F)(CO)C2)C1=O ZINC000338597922 135041723 /nfs/dbraw/zinc/04/17/23/135041723.db2.gz ZLLWHBKQGIJXGH-PWSUYJOCSA-N 1 2 242.294 0.180 20 30 BCEDLO C=CCOCC[N@@H+](C)[C@@H](C)CS(C)(=O)=O ZINC000338992753 135050245 /nfs/dbraw/zinc/05/02/45/135050245.db2.gz MNCGTLBMHXHRDW-JTQLQIEISA-N 1 2 235.349 0.554 20 30 BCEDLO C=CCOCC[N@H+](C)[C@@H](C)CS(C)(=O)=O ZINC000338992753 135050248 /nfs/dbraw/zinc/05/02/48/135050248.db2.gz MNCGTLBMHXHRDW-JTQLQIEISA-N 1 2 235.349 0.554 20 30 BCEDLO C[C@@H]1C[N@H+](CCOCCC#N)CC[S@@]1=O ZINC000339004071 135051115 /nfs/dbraw/zinc/05/11/15/135051115.db2.gz PZLDOMDSFIWOHB-BMIGLBTASA-N 1 2 230.333 0.369 20 30 BCEDLO C[C@@H]1C[N@@H+](CCOCCC#N)CC[S@@]1=O ZINC000339004071 135051116 /nfs/dbraw/zinc/05/11/16/135051116.db2.gz PZLDOMDSFIWOHB-BMIGLBTASA-N 1 2 230.333 0.369 20 30 BCEDLO COC(=O)C[N@H+](CCOCCC#N)C1CC1 ZINC000339018036 135052409 /nfs/dbraw/zinc/05/24/09/135052409.db2.gz ZBTDFICLRMPYPN-UHFFFAOYSA-N 1 2 226.276 0.554 20 30 BCEDLO COC(=O)C[N@@H+](CCOCCC#N)C1CC1 ZINC000339018036 135052412 /nfs/dbraw/zinc/05/24/12/135052412.db2.gz ZBTDFICLRMPYPN-UHFFFAOYSA-N 1 2 226.276 0.554 20 30 BCEDLO C[C@@H]1C[N@H+](CCOCCC#N)CC(=O)N1C ZINC000339161131 135062466 /nfs/dbraw/zinc/06/24/66/135062466.db2.gz XRNRHBLXMGBCRP-SNVBAGLBSA-N 1 2 225.292 0.079 20 30 BCEDLO C[C@@H]1C[N@@H+](CCOCCC#N)CC(=O)N1C ZINC000339161131 135062467 /nfs/dbraw/zinc/06/24/67/135062467.db2.gz XRNRHBLXMGBCRP-SNVBAGLBSA-N 1 2 225.292 0.079 20 30 BCEDLO O=C(NCC#CCO)c1ccc2[nH+]ccn2c1 ZINC000339193531 135066096 /nfs/dbraw/zinc/06/60/96/135066096.db2.gz HGXOYJZTQCPMMB-UHFFFAOYSA-N 1 2 229.239 0.060 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@@H+]1CCC(=O)[C@H](C)C1 ZINC000253237299 135124573 /nfs/dbraw/zinc/12/45/73/135124573.db2.gz FLQWLQSJPGRCMK-ZJUUUORDSA-N 1 2 224.304 0.588 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@H+]1CCC(=O)[C@H](C)C1 ZINC000253237299 135124574 /nfs/dbraw/zinc/12/45/74/135124574.db2.gz FLQWLQSJPGRCMK-ZJUUUORDSA-N 1 2 224.304 0.588 20 30 BCEDLO C=CC[C@@H](C)NC(=O)[C@H](C)[NH+]1CCN(C)CC1 ZINC000342359574 135261802 /nfs/dbraw/zinc/26/18/02/135261802.db2.gz MMGVOOLLILVXHD-NEPJUHHUSA-N 1 2 239.363 0.703 20 30 BCEDLO C=CCN1CC[C@H]([N@H+]2CCC[C@H](O)CC2)C1=O ZINC000334358033 135370188 /nfs/dbraw/zinc/37/01/88/135370188.db2.gz ROZNFWNVWXIYLR-RYUDHWBXSA-N 1 2 238.331 0.620 20 30 BCEDLO C=CCOCC[NH2+]C(C)(C)C(=O)OC ZINC000292969863 135377054 /nfs/dbraw/zinc/37/70/54/135377054.db2.gz DJEWELVAKIDOKX-UHFFFAOYSA-N 1 2 201.266 0.730 20 30 BCEDLO Cn1ccnc1C[N@H+](C)CCOCCC#N ZINC000293875353 135378378 /nfs/dbraw/zinc/37/83/78/135378378.db2.gz SXFMGIZGULYQJX-UHFFFAOYSA-N 1 2 222.292 0.782 20 30 BCEDLO Cn1ccnc1C[N@@H+](C)CCOCCC#N ZINC000293875353 135378379 /nfs/dbraw/zinc/37/83/79/135378379.db2.gz SXFMGIZGULYQJX-UHFFFAOYSA-N 1 2 222.292 0.782 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[NH2+][C@@H](C)c1nc(C)no1 ZINC000348075674 136033996 /nfs/dbraw/zinc/03/39/96/136033996.db2.gz IIKAGHCWXABABD-SFYZADRCSA-N 1 2 238.291 0.719 20 30 BCEDLO C[C@@H](C#N)CNC(=O)[C@H]1CCc2c[nH+]cn2C1 ZINC000335547344 136097104 /nfs/dbraw/zinc/09/71/04/136097104.db2.gz FBUXPVFMOLMWRH-UWVGGRQHSA-N 1 2 232.287 0.721 20 30 BCEDLO C=CCC[NH2+][C@@](C)(COC)C(=O)OC ZINC000182604549 397826262 /nfs/dbraw/zinc/82/62/62/397826262.db2.gz YXYRIKBJOFILDF-JTQLQIEISA-N 1 2 201.266 0.730 20 30 BCEDLO CCN(CCC#N)C(=O)Cn1cc[nH+]c1 ZINC000079933963 398028829 /nfs/dbraw/zinc/02/88/29/398028829.db2.gz JBBSJWVJEJGOSE-UHFFFAOYSA-N 1 2 206.249 0.645 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CCn1cccn1 ZINC000491634162 398050580 /nfs/dbraw/zinc/05/05/80/398050580.db2.gz QVVJFBLHPRDBNU-LLVKDONJSA-N 1 2 205.261 0.217 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CCn1cccn1 ZINC000491634162 398050585 /nfs/dbraw/zinc/05/05/85/398050585.db2.gz QVVJFBLHPRDBNU-LLVKDONJSA-N 1 2 205.261 0.217 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)NCc1cccc(C#N)c1 ZINC000491675600 398059598 /nfs/dbraw/zinc/05/95/98/398059598.db2.gz URGBRTDPYYYQNO-UHFFFAOYSA-N 1 2 241.294 0.739 20 30 BCEDLO C#CC[N@H+](C)CC(=O)NCc1cccc(C#N)c1 ZINC000491675600 398059600 /nfs/dbraw/zinc/05/96/00/398059600.db2.gz URGBRTDPYYYQNO-UHFFFAOYSA-N 1 2 241.294 0.739 20 30 BCEDLO C#CC[N@@H+](C)C[C@@H](C)CS(C)(=O)=O ZINC000192235911 398107387 /nfs/dbraw/zinc/10/73/87/398107387.db2.gz PFFQQNAWBYVROQ-SECBINFHSA-N 1 2 203.307 0.232 20 30 BCEDLO C#CC[N@H+](C)C[C@@H](C)CS(C)(=O)=O ZINC000192235911 398107388 /nfs/dbraw/zinc/10/73/88/398107388.db2.gz PFFQQNAWBYVROQ-SECBINFHSA-N 1 2 203.307 0.232 20 30 BCEDLO C=CCn1cc(C(=O)NCCc2[nH]cc[nH+]2)nn1 ZINC000648777440 398114710 /nfs/dbraw/zinc/11/47/10/398114710.db2.gz DLGZJEODKZPXKN-UHFFFAOYSA-N 1 2 246.274 0.160 20 30 BCEDLO C=CC[N@H+](Cc1cn(C)nn1)[C@@H](C)COC ZINC000661241407 410405401 /nfs/dbraw/zinc/40/54/01/410405401.db2.gz XLOOTKVJKCUFFS-JTQLQIEISA-N 1 2 224.308 0.838 20 30 BCEDLO C=CC[N@@H+](Cc1cn(C)nn1)[C@@H](C)COC ZINC000661241407 410405406 /nfs/dbraw/zinc/40/54/06/410405406.db2.gz XLOOTKVJKCUFFS-JTQLQIEISA-N 1 2 224.308 0.838 20 30 BCEDLO C#CCN(CC)C(=O)NCc1[nH+]ccn1C ZINC000264182310 166165449 /nfs/dbraw/zinc/16/54/49/166165449.db2.gz NJINEMOYGYOGHX-UHFFFAOYSA-N 1 2 220.276 0.585 20 30 BCEDLO C#CC[N@@H+](CC)CC(=O)Nc1cc(C)no1 ZINC000266912601 166167659 /nfs/dbraw/zinc/16/76/59/166167659.db2.gz JKJSQTZJQJBKPC-UHFFFAOYSA-N 1 2 221.260 0.877 20 30 BCEDLO C#CC[N@H+](CC)CC(=O)Nc1cc(C)no1 ZINC000266912601 166167663 /nfs/dbraw/zinc/16/76/63/166167663.db2.gz JKJSQTZJQJBKPC-UHFFFAOYSA-N 1 2 221.260 0.877 20 30 BCEDLO C#CC[N@@H+](CC)CC(=O)Nc1cc(C)nn1C ZINC000267342781 166167895 /nfs/dbraw/zinc/16/78/95/166167895.db2.gz SQHVFTFGLXNWMG-UHFFFAOYSA-N 1 2 234.303 0.622 20 30 BCEDLO C#CC[N@H+](CC)CC(=O)Nc1cc(C)nn1C ZINC000267342781 166167897 /nfs/dbraw/zinc/16/78/97/166167897.db2.gz SQHVFTFGLXNWMG-UHFFFAOYSA-N 1 2 234.303 0.622 20 30 BCEDLO C#C[C@H](C)Nc1[nH+]cnc2c1cnn2C ZINC000164857498 166218623 /nfs/dbraw/zinc/21/86/23/166218623.db2.gz LAQUQYIRALLBKD-ZETCQYMHSA-N 1 2 201.233 0.797 20 30 BCEDLO C=CCCC[NH2+][C@]1(C(=O)OC)CCOC1 ZINC000271263075 166243557 /nfs/dbraw/zinc/24/35/57/166243557.db2.gz VFWJJUYZVYTYCC-LLVKDONJSA-N 1 2 213.277 0.874 20 30 BCEDLO C=CCC[C@@H](O)C[N@@H+](CCOC)CC(=O)OC ZINC000268542341 166296853 /nfs/dbraw/zinc/29/68/53/166296853.db2.gz LFYWQTYGGQAHSR-LLVKDONJSA-N 1 2 245.319 0.435 20 30 BCEDLO C=CCC[C@@H](O)C[N@H+](CCOC)CC(=O)OC ZINC000268542341 166296857 /nfs/dbraw/zinc/29/68/57/166296857.db2.gz LFYWQTYGGQAHSR-LLVKDONJSA-N 1 2 245.319 0.435 20 30 BCEDLO C=CCN(C(=O)C[NH+]1CCOCC1)C1CC1 ZINC000271365384 166309104 /nfs/dbraw/zinc/30/91/04/166309104.db2.gz HCOFHCYGSUZODQ-UHFFFAOYSA-N 1 2 224.304 0.496 20 30 BCEDLO C=CCN(C)C(=O)NCCn1cc[nH+]c1 ZINC000155261971 166317214 /nfs/dbraw/zinc/31/72/14/166317214.db2.gz OTYNQAFACBUDKB-UHFFFAOYSA-N 1 2 208.265 0.711 20 30 BCEDLO C=CC[N@@H+](Cc1nc(N)nc(N)n1)C1CC1 ZINC000271493436 166349066 /nfs/dbraw/zinc/34/90/66/166349066.db2.gz UYCIQTNZLAXUCC-UHFFFAOYSA-N 1 2 220.280 0.186 20 30 BCEDLO C=CC[N@H+](Cc1nc(N)nc(N)n1)C1CC1 ZINC000271493436 166349070 /nfs/dbraw/zinc/34/90/70/166349070.db2.gz UYCIQTNZLAXUCC-UHFFFAOYSA-N 1 2 220.280 0.186 20 30 BCEDLO CC(C)NC(=O)C[N@H+](C)Cc1cc(C#N)n(C)c1 ZINC000191188378 167047577 /nfs/dbraw/zinc/04/75/77/167047577.db2.gz KESJEAWWTSZJNQ-UHFFFAOYSA-N 1 2 248.330 0.853 20 30 BCEDLO CC(C)NC(=O)C[N@@H+](C)Cc1cc(C#N)n(C)c1 ZINC000191188378 167047579 /nfs/dbraw/zinc/04/75/79/167047579.db2.gz KESJEAWWTSZJNQ-UHFFFAOYSA-N 1 2 248.330 0.853 20 30 BCEDLO C=C[C@@H](CO)NC(=O)[C@H]1CCCc2[nH+]c[nH]c21 ZINC000331124589 411163816 /nfs/dbraw/zinc/16/38/16/411163816.db2.gz CROIWIOOSXCPRN-IUCAKERBSA-N 1 2 235.287 0.493 20 30 BCEDLO C=C[C@@H](CO)NC(=O)[C@H]1CCCc2[nH]c[nH+]c21 ZINC000331124589 411163818 /nfs/dbraw/zinc/16/38/18/411163818.db2.gz CROIWIOOSXCPRN-IUCAKERBSA-N 1 2 235.287 0.493 20 30 BCEDLO C=CCCn1cc(C[N@@H+](C)C2(CO)CC2)nn1 ZINC000653673360 411164254 /nfs/dbraw/zinc/16/42/54/411164254.db2.gz VCBAKRAMQRFFCH-UHFFFAOYSA-N 1 2 236.319 0.811 20 30 BCEDLO C=CCCn1cc(C[N@H+](C)C2(CO)CC2)nn1 ZINC000653673360 411164255 /nfs/dbraw/zinc/16/42/55/411164255.db2.gz VCBAKRAMQRFFCH-UHFFFAOYSA-N 1 2 236.319 0.811 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)NC(=O)NCCCC ZINC000192230105 411208870 /nfs/dbraw/zinc/20/88/70/411208870.db2.gz OXEGEXPWVKODPS-UHFFFAOYSA-N 1 2 225.292 0.177 20 30 BCEDLO C#CC[N@H+](C)CC(=O)NC(=O)NCCCC ZINC000192230105 411208872 /nfs/dbraw/zinc/20/88/72/411208872.db2.gz OXEGEXPWVKODPS-UHFFFAOYSA-N 1 2 225.292 0.177 20 30 BCEDLO CC#CC[NH2+]Cc1cn([C@H]2CCC[C@@H]2O)nn1 ZINC000656433784 411246185 /nfs/dbraw/zinc/24/61/85/411246185.db2.gz BABKHQJEPXFWGR-RYUDHWBXSA-N 1 2 234.303 0.477 20 30 BCEDLO CC#CC[NH2+]Cc1cn(-c2ccnn2C)nn1 ZINC000656456953 411265217 /nfs/dbraw/zinc/26/52/17/411265217.db2.gz OMSQAUGDTYBPMX-UHFFFAOYSA-N 1 2 230.275 0.114 20 30 BCEDLO C=C(CC)Cn1cc(C[N@H+](C)CCO)nn1 ZINC000656452554 411275355 /nfs/dbraw/zinc/27/53/55/411275355.db2.gz IVPCSXJSHRDFPY-UHFFFAOYSA-N 1 2 224.308 0.668 20 30 BCEDLO C=C(CC)Cn1cc(C[N@@H+](C)CCO)nn1 ZINC000656452554 411275357 /nfs/dbraw/zinc/27/53/57/411275357.db2.gz IVPCSXJSHRDFPY-UHFFFAOYSA-N 1 2 224.308 0.668 20 30 BCEDLO C=CCCNC(=O)NCCn1cc[nH+]c1 ZINC000656542506 411295086 /nfs/dbraw/zinc/29/50/86/411295086.db2.gz LYMFRYPZFDKCGK-UHFFFAOYSA-N 1 2 208.265 0.758 20 30 BCEDLO C=C(C)C[N@@H+](C)[C@H]1CS(=O)(=O)C[C@H]1OC ZINC000660222188 411299772 /nfs/dbraw/zinc/29/97/72/411299772.db2.gz UIKGEBXDKCWAAA-VHSXEESVSA-N 1 2 233.333 0.306 20 30 BCEDLO C=C(C)C[N@H+](C)[C@H]1CS(=O)(=O)C[C@H]1OC ZINC000660222188 411299774 /nfs/dbraw/zinc/29/97/74/411299774.db2.gz UIKGEBXDKCWAAA-VHSXEESVSA-N 1 2 233.333 0.306 20 30 BCEDLO CC#CC[NH2+]Cc1cn(-c2nccs2)nn1 ZINC000656440270 411257867 /nfs/dbraw/zinc/25/78/67/411257867.db2.gz PKZQPNSRZXYFTC-UHFFFAOYSA-N 1 2 233.300 0.837 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1nc([C@@H](C)OCC)no1 ZINC000662166068 411371071 /nfs/dbraw/zinc/37/10/71/411371071.db2.gz ZHNRTQDNQNKFRK-RKDXNWHRSA-N 1 2 241.291 0.804 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1ncnn1CCC ZINC000662168528 411371367 /nfs/dbraw/zinc/37/13/67/411371367.db2.gz KCUPUICTCAUGEL-SECBINFHSA-N 1 2 210.281 0.325 20 30 BCEDLO C=C[C@H](CO)[NH2+][C@@H](C)c1nnc(CC)[nH]1 ZINC000662168687 411371647 /nfs/dbraw/zinc/37/16/47/411371647.db2.gz QPLOEHHDSWHJSF-JGVFFNPUSA-N 1 2 210.281 0.565 20 30 BCEDLO C=CCOCCN1CCn2c[nH+]cc2C1 ZINC000660583894 411338010 /nfs/dbraw/zinc/33/80/10/411338010.db2.gz NXGQXEDCLKNGPJ-UHFFFAOYSA-N 1 2 207.277 0.901 20 30 BCEDLO C=CCOCC[N@@H+]1CCn2cncc2C1 ZINC000660583894 411338013 /nfs/dbraw/zinc/33/80/13/411338013.db2.gz NXGQXEDCLKNGPJ-UHFFFAOYSA-N 1 2 207.277 0.901 20 30 BCEDLO C=CCOCC[N@H+]1CCn2cncc2C1 ZINC000660583894 411338015 /nfs/dbraw/zinc/33/80/15/411338015.db2.gz NXGQXEDCLKNGPJ-UHFFFAOYSA-N 1 2 207.277 0.901 20 30 BCEDLO C=CCCn1cc(C[N@H+]2CCC[C@H](O)C2)nn1 ZINC000653488130 411378202 /nfs/dbraw/zinc/37/82/02/411378202.db2.gz AJMVWTPIMVAYHR-LBPRGKRZSA-N 1 2 236.319 0.811 20 30 BCEDLO C=CCCn1cc(C[N@@H+]2CCC[C@H](O)C2)nn1 ZINC000653488130 411378204 /nfs/dbraw/zinc/37/82/04/411378204.db2.gz AJMVWTPIMVAYHR-LBPRGKRZSA-N 1 2 236.319 0.811 20 30 BCEDLO CC#CC[C@@H](CO)NC(=O)C[NH+]1CC(C)(C)C1 ZINC000655161352 411509632 /nfs/dbraw/zinc/50/96/32/411509632.db2.gz VLHXDQRHIPWQKC-NSHDSACASA-N 1 2 238.331 0.219 20 30 BCEDLO CCNC(=O)NC(=O)[C@@H](C)[N@H+](C)[C@@H](C)CC#N ZINC000063095521 170077423 /nfs/dbraw/zinc/07/74/23/170077423.db2.gz QQXLDUFYLSZYCI-DTWKUNHWSA-N 1 2 240.307 0.455 20 30 BCEDLO CCNC(=O)NC(=O)[C@@H](C)[N@@H+](C)[C@@H](C)CC#N ZINC000063095521 170077424 /nfs/dbraw/zinc/07/74/24/170077424.db2.gz QQXLDUFYLSZYCI-DTWKUNHWSA-N 1 2 240.307 0.455 20 30 BCEDLO C=CCCNC(=O)N[C@@H](C)C[NH+]1CCOCC1 ZINC000660347209 411572085 /nfs/dbraw/zinc/57/20/85/411572085.db2.gz ZILHRTKFNZATAU-NSHDSACASA-N 1 2 241.335 0.582 20 30 BCEDLO C=CCCNC(=O)NC[C@H]1CN(C)CC[N@@H+]1C ZINC000660640450 411610876 /nfs/dbraw/zinc/61/08/76/411610876.db2.gz XDXULIIDGOMEMK-NSHDSACASA-N 1 2 240.351 0.108 20 30 BCEDLO C=CCCNC(=O)NC[C@H]1CN(C)CC[N@H+]1C ZINC000660640450 411610877 /nfs/dbraw/zinc/61/08/77/411610877.db2.gz XDXULIIDGOMEMK-NSHDSACASA-N 1 2 240.351 0.108 20 30 BCEDLO C=C(C)[C@@H](CO)[N@@H+]1CCN(CC(C)C)C(=O)C1 ZINC000663939164 411782511 /nfs/dbraw/zinc/78/25/11/411782511.db2.gz RNOWSPYBTICFOP-GFCCVEGCSA-N 1 2 240.347 0.724 20 30 BCEDLO C=C(C)[C@@H](CO)[N@H+]1CCN(CC(C)C)C(=O)C1 ZINC000663939164 411782514 /nfs/dbraw/zinc/78/25/14/411782514.db2.gz RNOWSPYBTICFOP-GFCCVEGCSA-N 1 2 240.347 0.724 20 30 BCEDLO C[C@@H](Nc1cc(C#N)cnn1)c1[nH+]ccn1C ZINC000596542739 411828682 /nfs/dbraw/zinc/82/86/82/411828682.db2.gz POFGMQUFIODCHB-MRVPVSSYSA-N 1 2 228.259 1.255 20 30 BCEDLO C#C[C@H]1COCCN1Cc1cc[nH+]c(N)c1 ZINC000491677243 411848826 /nfs/dbraw/zinc/84/88/26/411848826.db2.gz QFGQPPJBNYWFCW-NSHDSACASA-N 1 2 217.272 0.498 20 30 BCEDLO C=C[C@@H]1OCC[C@H]1Nc1nc(C)[nH+]c(N)n1 ZINC000631292462 411850816 /nfs/dbraw/zinc/85/08/16/411850816.db2.gz LELDLAGZIKSIOH-SFYZADRCSA-N 1 2 221.264 0.518 20 30 BCEDLO C=C[C@@H]1OCC[C@H]1Nc1nc(N)nc(C)[nH+]1 ZINC000631292462 411850820 /nfs/dbraw/zinc/85/08/20/411850820.db2.gz LELDLAGZIKSIOH-SFYZADRCSA-N 1 2 221.264 0.518 20 30 BCEDLO Cc1nc(N)c(CNC(=O)[C@]2(C#N)C[C@@H]2C)c[nH+]1 ZINC000592799622 411913535 /nfs/dbraw/zinc/91/35/35/411913535.db2.gz SHBQIRBJASXKIO-MADCSZMMSA-N 1 2 245.286 0.533 20 30 BCEDLO Cc1[nH+]cccc1Cn1c(N)nc(C#N)c1C#N ZINC000589255884 411917814 /nfs/dbraw/zinc/91/78/14/411917814.db2.gz RSLHCXOVCXXUDG-UHFFFAOYSA-N 1 2 238.254 0.960 20 30 BCEDLO Cc1nc(N)c(CNC(=O)CC(C)(C)C#N)c[nH+]1 ZINC000569607128 411986645 /nfs/dbraw/zinc/98/66/45/411986645.db2.gz LEAHYYZORDPIHJ-UHFFFAOYSA-N 1 2 247.302 0.923 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@@H+]1CCc2nccnc2C1 ZINC000662124777 411993830 /nfs/dbraw/zinc/99/38/30/411993830.db2.gz PACLJCZDYNOTAD-SNVBAGLBSA-N 1 2 246.314 0.525 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@H+]1CCc2nccnc2C1 ZINC000662124777 411993833 /nfs/dbraw/zinc/99/38/33/411993833.db2.gz PACLJCZDYNOTAD-SNVBAGLBSA-N 1 2 246.314 0.525 20 30 BCEDLO C=C[C@H](CO)[NH2+][C@@H](C)c1nnc(CC)o1 ZINC000662165852 411997977 /nfs/dbraw/zinc/99/79/77/411997977.db2.gz RUFFSXBTXOYMJH-JGVFFNPUSA-N 1 2 211.265 0.830 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1nnc(-c2ccco2)o1 ZINC000662163979 412015123 /nfs/dbraw/zinc/01/51/23/412015123.db2.gz RAOWOEPLIUVIHF-MRVPVSSYSA-N 1 2 235.243 0.966 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1nnc(C(C)(C)C)[nH]1 ZINC000662168615 412016069 /nfs/dbraw/zinc/01/60/69/412016069.db2.gz NFLHKVJESQNWKL-MRVPVSSYSA-N 1 2 224.308 0.739 20 30 BCEDLO C=C[C@H](CO)[NH2+][C@H](C(N)=O)c1ccc(F)cc1 ZINC000662167642 412016171 /nfs/dbraw/zinc/01/61/71/412016171.db2.gz DEEDRUFZWYUCSB-MNOVXSKESA-N 1 2 238.262 0.489 20 30 BCEDLO C=C[C@H](CO)[NH2+][C@@H](C)c1nccc(N)n1 ZINC000662168662 412017938 /nfs/dbraw/zinc/01/79/38/412017938.db2.gz PKOSROZZTCZBAK-JGVFFNPUSA-N 1 2 208.265 0.256 20 30 BCEDLO Cc1nc(N2CCC(CC#N)CC2)nc(N)[nH+]1 ZINC000601139231 411960612 /nfs/dbraw/zinc/96/06/12/411960612.db2.gz BPANXXKSRIIPPD-UHFFFAOYSA-N 1 2 232.291 0.892 20 30 BCEDLO Cc1nc(N)nc(N2CCC(CC#N)CC2)[nH+]1 ZINC000601139231 411960615 /nfs/dbraw/zinc/96/06/15/411960615.db2.gz BPANXXKSRIIPPD-UHFFFAOYSA-N 1 2 232.291 0.892 20 30 BCEDLO C=CC[C@H](CO)CNc1cc(C)[nH+]cn1 ZINC000336733091 412138463 /nfs/dbraw/zinc/13/84/63/412138463.db2.gz MBBIEUPNRQQPHZ-JTQLQIEISA-N 1 2 207.277 1.382 20 30 BCEDLO CCC#C[C@H](C)[N@@H+]1CCO[C@@H]([C@@H](C)O)C1 ZINC000665274949 412217615 /nfs/dbraw/zinc/21/76/15/412217615.db2.gz PFBQZUGBXQSFIQ-QJPTWQEYSA-N 1 2 211.305 0.870 20 30 BCEDLO CCC#C[C@H](C)[N@H+]1CCO[C@@H]([C@@H](C)O)C1 ZINC000665274949 412217622 /nfs/dbraw/zinc/21/76/22/412217622.db2.gz PFBQZUGBXQSFIQ-QJPTWQEYSA-N 1 2 211.305 0.870 20 30 BCEDLO Cc1cc(C#N)cc(NC[C@@H]2COCC[N@H+]2C)n1 ZINC000599161348 412302398 /nfs/dbraw/zinc/30/23/98/412302398.db2.gz PGZOUDHLYDCREP-GFCCVEGCSA-N 1 2 246.314 1.004 20 30 BCEDLO Cc1cc(C#N)cc(NC[C@@H]2COCC[N@@H+]2C)n1 ZINC000599161348 412302399 /nfs/dbraw/zinc/30/23/99/412302399.db2.gz PGZOUDHLYDCREP-GFCCVEGCSA-N 1 2 246.314 1.004 20 30 BCEDLO C[NH+]1CCN(C(=O)C2(C#N)CCCC2)CC1 ZINC000044292371 173064098 /nfs/dbraw/zinc/06/40/98/173064098.db2.gz CKZLTRVXRYSANX-UHFFFAOYSA-N 1 2 221.304 0.844 20 30 BCEDLO CN1CC[N@H+](C)[C@H](CNc2cnc(C#N)cn2)C1 ZINC000083647291 173077137 /nfs/dbraw/zinc/07/71/37/173077137.db2.gz WAKMZVBFKXNRQT-LLVKDONJSA-N 1 2 246.318 0.006 20 30 BCEDLO CN1CC[N@@H+](C)[C@H](CNc2cnc(C#N)cn2)C1 ZINC000083647291 173077139 /nfs/dbraw/zinc/07/71/39/173077139.db2.gz WAKMZVBFKXNRQT-LLVKDONJSA-N 1 2 246.318 0.006 20 30 BCEDLO CN1CC[NH+](CCNc2ccc(C#N)nc2)CC1 ZINC000149339826 173081716 /nfs/dbraw/zinc/08/17/16/173081716.db2.gz VJAFCGKBUYINJH-UHFFFAOYSA-N 1 2 245.330 0.613 20 30 BCEDLO CN1CC[NH+](CCNc2ccnc(C#N)c2)CC1 ZINC000061811744 173084026 /nfs/dbraw/zinc/08/40/26/173084026.db2.gz LMULNALFMDIMQG-UHFFFAOYSA-N 1 2 245.330 0.613 20 30 BCEDLO C[N@@H+]1CCO[C@@H](CNc2cnc(C#N)cn2)C1 ZINC000091670721 173102317 /nfs/dbraw/zinc/10/23/17/173102317.db2.gz YYIXXXBMPUZSPJ-JTQLQIEISA-N 1 2 233.275 0.091 20 30 BCEDLO C[N@H+]1CCO[C@@H](CNc2cnc(C#N)cn2)C1 ZINC000091670721 173102320 /nfs/dbraw/zinc/10/23/20/173102320.db2.gz YYIXXXBMPUZSPJ-JTQLQIEISA-N 1 2 233.275 0.091 20 30 BCEDLO C[N@@H+]1CCO[C@@H](CNc2cnccc2C#N)C1 ZINC000135613919 173102823 /nfs/dbraw/zinc/10/28/23/173102823.db2.gz OZWCGJYMLHVINL-NSHDSACASA-N 1 2 232.287 0.696 20 30 BCEDLO C[N@H+]1CCO[C@@H](CNc2cnccc2C#N)C1 ZINC000135613919 173102826 /nfs/dbraw/zinc/10/28/26/173102826.db2.gz OZWCGJYMLHVINL-NSHDSACASA-N 1 2 232.287 0.696 20 30 BCEDLO COCC[N@H+](CCO)Cc1nc(C#N)cs1 ZINC000356235257 174294882 /nfs/dbraw/zinc/29/48/82/174294882.db2.gz WBWILJCXGQLLIN-UHFFFAOYSA-N 1 2 241.316 0.455 20 30 BCEDLO COCC[N@@H+](CCO)Cc1nc(C#N)cs1 ZINC000356235257 174294884 /nfs/dbraw/zinc/29/48/84/174294884.db2.gz WBWILJCXGQLLIN-UHFFFAOYSA-N 1 2 241.316 0.455 20 30 BCEDLO C[C@@H]1C[N@H+](Cc2ccc(C#N)o2)C[C@H](C(N)=O)O1 ZINC000092007358 176303748 /nfs/dbraw/zinc/30/37/48/176303748.db2.gz VELYIWNRNLQIEK-LDYMZIIASA-N 1 2 249.270 0.226 20 30 BCEDLO C[C@@H]1C[N@@H+](Cc2ccc(C#N)o2)C[C@H](C(N)=O)O1 ZINC000092007358 176303749 /nfs/dbraw/zinc/30/37/49/176303749.db2.gz VELYIWNRNLQIEK-LDYMZIIASA-N 1 2 249.270 0.226 20 30 BCEDLO C[C@H]1C[N@H+](Cc2cc(C#N)n(C)c2)CC(=O)N1C ZINC000282253621 177260073 /nfs/dbraw/zinc/26/00/73/177260073.db2.gz BITGNHDTFMOZLE-JTQLQIEISA-N 1 2 246.314 0.559 20 30 BCEDLO C[C@H]1C[N@@H+](Cc2cc(C#N)n(C)c2)CC(=O)N1C ZINC000282253621 177260075 /nfs/dbraw/zinc/26/00/75/177260075.db2.gz BITGNHDTFMOZLE-JTQLQIEISA-N 1 2 246.314 0.559 20 30 BCEDLO C[C@H]1C[C@H](O)C[N@@H+]1Cc1nc(C#N)cs1 ZINC000356407738 177373808 /nfs/dbraw/zinc/37/38/08/177373808.db2.gz PUHMKJKJAPQQDC-CBAPKCEASA-N 1 2 223.301 0.970 20 30 BCEDLO C[C@H]1C[C@H](O)C[N@H+]1Cc1nc(C#N)cs1 ZINC000356407738 177373811 /nfs/dbraw/zinc/37/38/11/177373811.db2.gz PUHMKJKJAPQQDC-CBAPKCEASA-N 1 2 223.301 0.970 20 30 BCEDLO N#C[C@@H]1CSCCN1C(=O)C=Cc1c[nH]c[nH+]1 ZINC000492861408 226069267 /nfs/dbraw/zinc/06/92/67/226069267.db2.gz JJOMZSPJGARQSK-JWXWKVPASA-N 1 2 248.311 0.890 20 30 BCEDLO N#C[C@@H]1COCCN1C(=O)C=Cc1c[nH]c[nH+]1 ZINC000492863199 226070350 /nfs/dbraw/zinc/07/03/50/226070350.db2.gz LWCKFCRXLUELHS-JWXWKVPASA-N 1 2 232.243 0.174 20 30 BCEDLO N#C[C@@H](NC(=O)/C=C/c1[nH]cc[nH+]1)C1CC1 ZINC000493502145 226234255 /nfs/dbraw/zinc/23/42/55/226234255.db2.gz XJEQRQWMZWJMGV-CDAZIORVSA-N 1 2 216.244 0.841 20 30 BCEDLO N#CCN(C(=O)/C=C/c1[nH]cc[nH+]1)C1CC1 ZINC000493811598 226255109 /nfs/dbraw/zinc/25/51/09/226255109.db2.gz BCNVMQANGWNPJL-ONEGZZNKSA-N 1 2 216.244 0.937 20 30 BCEDLO Cc1cc(N[C@H](C)C[S@](C)=O)c(C#N)c[nH+]1 ZINC000399640680 262842764 /nfs/dbraw/zinc/84/27/64/262842764.db2.gz KCLJIEVQGARKGL-ABKXIKBNSA-N 1 2 237.328 0.863 20 30 BCEDLO Cc1cc(NCC(=O)NCC2CC2)c(C#N)c[nH+]1 ZINC000399410668 267299884 /nfs/dbraw/zinc/29/98/84/267299884.db2.gz WATRCFKQZBIFOM-UHFFFAOYSA-N 1 2 244.298 0.622 20 30 BCEDLO C=C[C@@H](O)C(=O)NCCCNc1cccc[nH+]1 ZINC000668895839 487725572 /nfs/dbraw/zinc/72/55/72/487725572.db2.gz NIXGZKNWVVUKSH-SNVBAGLBSA-N 1 2 235.287 0.547 20 30 BCEDLO C=CCOCCNc1[nH+]cnc2c1OCCN2 ZINC000665710806 487737664 /nfs/dbraw/zinc/73/76/64/487737664.db2.gz YRIVLZJCKPIIIX-UHFFFAOYSA-N 1 2 236.275 0.008 20 30 BCEDLO C=CCOCCNc1nc[nH+]c2c1OCCN2 ZINC000665710806 487737668 /nfs/dbraw/zinc/73/76/68/487737668.db2.gz YRIVLZJCKPIIIX-UHFFFAOYSA-N 1 2 236.275 0.008 20 30 BCEDLO C=C(C)CCNc1[nH+]cnc2c1OCCN2 ZINC000665721783 487739682 /nfs/dbraw/zinc/73/96/82/487739682.db2.gz KPWVALZBLRNYTC-UHFFFAOYSA-N 1 2 220.276 0.772 20 30 BCEDLO C=C(C)CCNc1nc[nH+]c2c1OCCN2 ZINC000665721783 487739686 /nfs/dbraw/zinc/73/96/86/487739686.db2.gz KPWVALZBLRNYTC-UHFFFAOYSA-N 1 2 220.276 0.772 20 30 BCEDLO COCC#CC[N@@H+]1CCO[C@H](COC(C)C)C1 ZINC000681169379 487742049 /nfs/dbraw/zinc/74/20/49/487742049.db2.gz IAGHHINEJOISCY-ZDUSSCGKSA-N 1 2 241.331 0.762 20 30 BCEDLO COCC#CC[N@H+]1CCO[C@H](COC(C)C)C1 ZINC000681169379 487742052 /nfs/dbraw/zinc/74/20/52/487742052.db2.gz IAGHHINEJOISCY-ZDUSSCGKSA-N 1 2 241.331 0.762 20 30 BCEDLO C[S@](=O)CC[N@@H+](CCC#N)CC1CC1 ZINC000798198348 586140390 /nfs/dbraw/zinc/14/03/90/586140390.db2.gz XXJWTKHTULCWOK-AWEZNQCLSA-N 1 2 214.334 0.991 20 30 BCEDLO C=CCN1CC[C@@H]([N@H+](C)CCF)C1=O ZINC000799177729 586165868 /nfs/dbraw/zinc/16/58/68/586165868.db2.gz URQWVHGVPJVBLT-SECBINFHSA-N 1 2 200.257 0.675 20 30 BCEDLO C=CCN1CC[C@@H]([N@@H+](C)CCF)C1=O ZINC000799177729 586165869 /nfs/dbraw/zinc/16/58/69/586165869.db2.gz URQWVHGVPJVBLT-SECBINFHSA-N 1 2 200.257 0.675 20 30 BCEDLO C=C[C@H](O)C(=O)N1CCC[C@@H](c2[nH]cc[nH+]2)C1 ZINC000668088588 487830756 /nfs/dbraw/zinc/83/07/56/487830756.db2.gz BHJHCAUEPWUWBS-ZJUUUORDSA-N 1 2 235.287 0.663 20 30 BCEDLO C=C[C@@](C)(O)C(=O)NC[C@@H](C)Cn1cc[nH+]c1 ZINC000669017197 487878326 /nfs/dbraw/zinc/87/83/26/487878326.db2.gz AKUMUANDTKQPQE-ZYHUDNBSSA-N 1 2 237.303 0.572 20 30 BCEDLO COCC#CC[N@H+](C)[C@H](C)[C@@H](C)S(C)(=O)=O ZINC000677133366 487894645 /nfs/dbraw/zinc/89/46/45/487894645.db2.gz SGCIQMIOHGZWNN-GHMZBOCLSA-N 1 2 247.360 0.390 20 30 BCEDLO COCC#CC[N@@H+](C)[C@H](C)[C@@H](C)S(C)(=O)=O ZINC000677133366 487894648 /nfs/dbraw/zinc/89/46/48/487894648.db2.gz SGCIQMIOHGZWNN-GHMZBOCLSA-N 1 2 247.360 0.390 20 30 BCEDLO CCC[C@]1(C)C(=O)NCC[N@H+]1CC#CCOC ZINC000682093130 487908656 /nfs/dbraw/zinc/90/86/56/487908656.db2.gz LIRWOKGRJWSVBQ-CYBMUJFWSA-N 1 2 238.331 0.627 20 30 BCEDLO CCC[C@]1(C)C(=O)NCC[N@@H+]1CC#CCOC ZINC000682093130 487908660 /nfs/dbraw/zinc/90/86/60/487908660.db2.gz LIRWOKGRJWSVBQ-CYBMUJFWSA-N 1 2 238.331 0.627 20 30 BCEDLO CC[N@H+](CC(=O)NC1(C#N)CCC1)C1COC1 ZINC000562712580 323028662 /nfs/dbraw/zinc/02/86/62/323028662.db2.gz PSCAOJPYVOIBNI-UHFFFAOYSA-N 1 2 237.303 0.270 20 30 BCEDLO CC[N@@H+](CC(=O)NC1(C#N)CCC1)C1COC1 ZINC000562712580 323028663 /nfs/dbraw/zinc/02/86/63/323028663.db2.gz PSCAOJPYVOIBNI-UHFFFAOYSA-N 1 2 237.303 0.270 20 30 BCEDLO CCO[C@H](CC)C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000569853991 323042809 /nfs/dbraw/zinc/04/28/09/323042809.db2.gz ZSEFDQPNDUBMLT-ZYHUDNBSSA-N 1 2 241.335 0.762 20 30 BCEDLO C[N@H+](CC(=O)NCC#N)Cc1cccc(O)c1 ZINC000531140783 323051984 /nfs/dbraw/zinc/05/19/84/323051984.db2.gz HDMNIRGSIIYKCV-UHFFFAOYSA-N 1 2 233.271 0.464 20 30 BCEDLO C[N@@H+](CC(=O)NCC#N)Cc1cccc(O)c1 ZINC000531140783 323051985 /nfs/dbraw/zinc/05/19/85/323051985.db2.gz HDMNIRGSIIYKCV-UHFFFAOYSA-N 1 2 233.271 0.464 20 30 BCEDLO Cn1cc[nH+]c1CNC(=O)NCC1(C#N)CC1 ZINC000570349582 323057086 /nfs/dbraw/zinc/05/70/86/323057086.db2.gz POROYVLOUDYVOU-UHFFFAOYSA-N 1 2 233.275 0.523 20 30 BCEDLO COc1c(N)[nH+]cnc1N1CCC(C#N)CC1 ZINC000563420673 323124069 /nfs/dbraw/zinc/12/40/69/323124069.db2.gz LGDTULRAMRLEMI-UHFFFAOYSA-N 1 2 233.275 0.807 20 30 BCEDLO COc1c(N)nc[nH+]c1N1CCC(C#N)CC1 ZINC000563420673 323124070 /nfs/dbraw/zinc/12/40/70/323124070.db2.gz LGDTULRAMRLEMI-UHFFFAOYSA-N 1 2 233.275 0.807 20 30 BCEDLO C=CCCS(=O)(=O)N(C)Cc1c[nH+]c[nH]1 ZINC000563436137 323125428 /nfs/dbraw/zinc/12/54/28/323125428.db2.gz UBKTWJGSCZMSPK-UHFFFAOYSA-N 1 2 229.305 0.747 20 30 BCEDLO C=CCCS(=O)(=O)N(C)Cc1c[nH]c[nH+]1 ZINC000563436137 323125429 /nfs/dbraw/zinc/12/54/29/323125429.db2.gz UBKTWJGSCZMSPK-UHFFFAOYSA-N 1 2 229.305 0.747 20 30 BCEDLO CCCN(CC#N)CC[N@@H+]1CCO[C@@H](C)C1 ZINC000249455308 323139088 /nfs/dbraw/zinc/13/90/88/323139088.db2.gz XQBZBGHLNXAAIU-LBPRGKRZSA-N 1 2 225.336 0.943 20 30 BCEDLO CCCN(CC#N)CC[N@H+]1CCO[C@@H](C)C1 ZINC000249455308 323139089 /nfs/dbraw/zinc/13/90/89/323139089.db2.gz XQBZBGHLNXAAIU-LBPRGKRZSA-N 1 2 225.336 0.943 20 30 BCEDLO CCCOCC(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000571450111 323145200 /nfs/dbraw/zinc/14/52/00/323145200.db2.gz QELPNJUAEZUWCE-NSHDSACASA-N 1 2 227.308 0.373 20 30 BCEDLO C#CCNC(=O)NCc1ccc(N(C)C)[nH+]c1 ZINC000048845551 323156196 /nfs/dbraw/zinc/15/61/96/323156196.db2.gz QJHCYBZXRYAQDL-UHFFFAOYSA-N 1 2 232.287 0.580 20 30 BCEDLO C#CC[N@@H+](CC)[C@@H](C)CS(=O)(=O)CC ZINC000112998983 323173144 /nfs/dbraw/zinc/17/31/44/323173144.db2.gz GPKBRNKBZJFYDI-JTQLQIEISA-N 1 2 217.334 0.765 20 30 BCEDLO C#CC[N@H+](CC)[C@@H](C)CS(=O)(=O)CC ZINC000112998983 323173145 /nfs/dbraw/zinc/17/31/45/323173145.db2.gz GPKBRNKBZJFYDI-JTQLQIEISA-N 1 2 217.334 0.765 20 30 BCEDLO C[C@H](CC#N)NC(=O)C[NH+]1CC(C)(C)C1 ZINC000563718477 323175493 /nfs/dbraw/zinc/17/54/93/323175493.db2.gz ZCTXHJQVVQNGKY-SECBINFHSA-N 1 2 209.293 0.747 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)CCCC#N ZINC000563888926 323183785 /nfs/dbraw/zinc/18/37/85/323183785.db2.gz DPKMHJYHWWZLEZ-NSHDSACASA-N 1 2 222.292 0.640 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)NCC(F)(F)F ZINC000051856059 323191797 /nfs/dbraw/zinc/19/17/97/323191797.db2.gz HHIRTZLXVGMVMG-UHFFFAOYSA-N 1 2 208.183 0.230 20 30 BCEDLO C#CC[N@H+](C)CC(=O)NCC(F)(F)F ZINC000051856059 323191798 /nfs/dbraw/zinc/19/17/98/323191798.db2.gz HHIRTZLXVGMVMG-UHFFFAOYSA-N 1 2 208.183 0.230 20 30 BCEDLO C#CC[NH2+][C@@H](C(N)=O)c1ccc(C#N)cc1 ZINC000115595486 323196915 /nfs/dbraw/zinc/19/69/15/323196915.db2.gz WNFKTYPIHIKENL-LLVKDONJSA-N 1 2 213.240 0.307 20 30 BCEDLO CN1CC[C@@H]([N@H+](C)Cc2ccc(C#N)cn2)C1=O ZINC000565155923 323324396 /nfs/dbraw/zinc/32/43/96/323324396.db2.gz GQXHLOJMIZUKJF-GFCCVEGCSA-N 1 2 244.298 0.616 20 30 BCEDLO CN1CC[C@@H]([N@@H+](C)Cc2ccc(C#N)cn2)C1=O ZINC000565155923 323324399 /nfs/dbraw/zinc/32/43/99/323324399.db2.gz GQXHLOJMIZUKJF-GFCCVEGCSA-N 1 2 244.298 0.616 20 30 BCEDLO C=C(C)[C@H](CO)[NH+]1CCN([C@H](CC)CO)CC1 ZINC000677047477 487958107 /nfs/dbraw/zinc/95/81/07/487958107.db2.gz BVODOGFUEFFWRN-OLZOCXBDSA-N 1 2 242.363 0.312 20 30 BCEDLO C=CC[N@@H+](C)CC(=O)N[C@@H](C(C)=O)C(C)C ZINC000121547366 324016185 /nfs/dbraw/zinc/01/61/85/324016185.db2.gz JVFVCGVEQHSCDH-GFCCVEGCSA-N 1 2 226.320 0.834 20 30 BCEDLO C=CC[N@H+](C)CC(=O)N[C@@H](C(C)=O)C(C)C ZINC000121547366 324016189 /nfs/dbraw/zinc/01/61/89/324016189.db2.gz JVFVCGVEQHSCDH-GFCCVEGCSA-N 1 2 226.320 0.834 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)NCc1[nH+]ccn1C ZINC000491745406 324159308 /nfs/dbraw/zinc/15/93/08/324159308.db2.gz YNLDMQRPZZMRMB-VIFPVBQESA-N 1 2 220.276 0.583 20 30 BCEDLO C[C@@H]1C[N@H+](CCNC(=O)C(C)(C)C#N)CCO1 ZINC000523440096 324207243 /nfs/dbraw/zinc/20/72/43/324207243.db2.gz FQRIFYATWSQURU-SNVBAGLBSA-N 1 2 239.319 0.373 20 30 BCEDLO C[C@@H]1C[N@@H+](CCNC(=O)C(C)(C)C#N)CCO1 ZINC000523440096 324207247 /nfs/dbraw/zinc/20/72/47/324207247.db2.gz FQRIFYATWSQURU-SNVBAGLBSA-N 1 2 239.319 0.373 20 30 BCEDLO C=CCCO[C@@H](C)C(=O)NCCn1cc[nH+]c1 ZINC000069324511 324938576 /nfs/dbraw/zinc/93/85/76/324938576.db2.gz SUBOIOATPCUSBC-NSHDSACASA-N 1 2 237.303 0.981 20 30 BCEDLO C#CC[NH+](CC#C)CC(=O)N(CC)CC(=C)C ZINC000076185599 325335253 /nfs/dbraw/zinc/33/52/53/325335253.db2.gz LJDIIHWPKJLEHI-UHFFFAOYSA-N 1 2 232.327 0.979 20 30 BCEDLO C=CCCOCCNC(=O)Cn1cc[nH+]c1 ZINC000555857146 325771539 /nfs/dbraw/zinc/77/15/39/325771539.db2.gz WRUCADDGRPOSOY-UHFFFAOYSA-N 1 2 223.276 0.592 20 30 BCEDLO CC1(C(N)=O)C[NH+](Cc2ccc(C#N)cn2)C1 ZINC000564585361 325798033 /nfs/dbraw/zinc/79/80/33/325798033.db2.gz MZWZUQUTTVNGHC-UHFFFAOYSA-N 1 2 230.271 0.260 20 30 BCEDLO N#Cc1cncnc1N1CCn2c[nH+]cc2C1 ZINC000566148160 326002698 /nfs/dbraw/zinc/00/26/98/326002698.db2.gz UOPKZKMUDLJWJL-UHFFFAOYSA-N 1 2 226.243 0.565 20 30 BCEDLO CC[N@H+](Cc1ccc(C#N)cn1)[C@H]1CCNC1=O ZINC000566415948 326042810 /nfs/dbraw/zinc/04/28/10/326042810.db2.gz GURQPXNQPWZQDS-LBPRGKRZSA-N 1 2 244.298 0.664 20 30 BCEDLO CC[N@@H+](Cc1ccc(C#N)cn1)[C@H]1CCNC1=O ZINC000566415948 326042811 /nfs/dbraw/zinc/04/28/11/326042811.db2.gz GURQPXNQPWZQDS-LBPRGKRZSA-N 1 2 244.298 0.664 20 30 BCEDLO C[C@H](CC(=O)N1CCO[C@@H](C#N)C1)n1cc[nH+]c1 ZINC000567357811 326173454 /nfs/dbraw/zinc/17/34/54/326173454.db2.gz ZQDARIWGKQTTFS-MNOVXSKESA-N 1 2 248.286 0.585 20 30 BCEDLO C=C[C@@H]1OCCC[C@H]1NC(=O)Cn1cc[nH+]c1 ZINC000567509729 326206972 /nfs/dbraw/zinc/20/69/72/326206972.db2.gz NLJKKPSCHIRXAZ-MNOVXSKESA-N 1 2 235.287 0.733 20 30 BCEDLO NC(=O)[C@]1([NH2+]CC#Cc2ccccc2)CCOC1 ZINC000568170358 326319426 /nfs/dbraw/zinc/31/94/26/326319426.db2.gz JDDJTGOARICCIO-AWEZNQCLSA-N 1 2 244.294 0.272 20 30 BCEDLO Cc1cn2c([nH+]1)C[C@@H](C(=O)N1CC(C#N)C1)CC2 ZINC000599968881 487972575 /nfs/dbraw/zinc/97/25/75/487972575.db2.gz RICZQSSROFIVAF-NSHDSACASA-N 1 2 244.298 0.736 20 30 BCEDLO C=CCCN(C)C(=O)Cc1c[nH+]cn1C ZINC000682545768 487980973 /nfs/dbraw/zinc/98/09/73/487980973.db2.gz FDNFUBROYVYKQS-UHFFFAOYSA-N 1 2 207.277 0.997 20 30 BCEDLO C[C@@H](CCC#N)C[NH+]1CC(NS(C)(=O)=O)C1 ZINC000602723080 487998308 /nfs/dbraw/zinc/99/83/08/487998308.db2.gz LQIPQGZJNNGYSX-VIFPVBQESA-N 1 2 245.348 0.160 20 30 BCEDLO C#CCNC(=O)C1CC[NH+](C(C)(C)C#N)CC1 ZINC000491068938 488029565 /nfs/dbraw/zinc/02/95/65/488029565.db2.gz SGUDQTDISIDJRB-UHFFFAOYSA-N 1 2 233.315 0.750 20 30 BCEDLO COCC#CC[N@@H+]1CCN(C)C(=O)C1(C)C ZINC000677479010 488048448 /nfs/dbraw/zinc/04/84/48/488048448.db2.gz HTQWUHKCSFOVEV-UHFFFAOYSA-N 1 2 224.304 0.189 20 30 BCEDLO COCC#CC[N@H+]1CCN(C)C(=O)C1(C)C ZINC000677479010 488048455 /nfs/dbraw/zinc/04/84/55/488048455.db2.gz HTQWUHKCSFOVEV-UHFFFAOYSA-N 1 2 224.304 0.189 20 30 BCEDLO C=C[C@H](O)C(=O)N1CCC(c2[nH]cc[nH+]2)CC1 ZINC000667652260 488074698 /nfs/dbraw/zinc/07/46/98/488074698.db2.gz XMOJMMVJRMWVLG-JTQLQIEISA-N 1 2 235.287 0.663 20 30 BCEDLO C=C(C)[C@@H](CO)[N@@H+]1CCc2nn[nH]c2C1 ZINC000683222459 488132860 /nfs/dbraw/zinc/13/28/60/488132860.db2.gz FPWABWZIQNQARM-SNVBAGLBSA-N 1 2 208.265 0.100 20 30 BCEDLO C=C(C)[C@@H](CO)[N@H+]1CCc2nn[nH]c2C1 ZINC000683222459 488132864 /nfs/dbraw/zinc/13/28/64/488132864.db2.gz FPWABWZIQNQARM-SNVBAGLBSA-N 1 2 208.265 0.100 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1nnc(OCC)s1 ZINC000662165300 488140914 /nfs/dbraw/zinc/14/09/14/488140914.db2.gz AXSXAYACORFGOA-SSDOTTSWSA-N 1 2 229.305 0.573 20 30 BCEDLO COCC#CC[N@H+](C)Cc1cnccn1 ZINC000677820848 487520875 /nfs/dbraw/zinc/52/08/75/487520875.db2.gz ZDCYHHWVEHONHK-UHFFFAOYSA-N 1 2 205.261 0.558 20 30 BCEDLO COCC#CC[N@@H+](C)Cc1cnccn1 ZINC000677820848 487520883 /nfs/dbraw/zinc/52/08/83/487520883.db2.gz ZDCYHHWVEHONHK-UHFFFAOYSA-N 1 2 205.261 0.558 20 30 BCEDLO C=C[C@](C)(O)C(=O)N1CC[NH+](C2CC2)CC1 ZINC000667360150 487985319 /nfs/dbraw/zinc/98/53/19/487985319.db2.gz ZVVJICCIONVTOI-LBPRGKRZSA-N 1 2 224.304 0.230 20 30 BCEDLO O=C(NO)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000671998339 488235266 /nfs/dbraw/zinc/23/52/66/488235266.db2.gz GYGJCMGTJGRUCW-UHFFFAOYSA-N 1 2 236.271 0.638 20 30 BCEDLO C=C(C)CS(=O)(=O)N1CC[N@@H+](CC)[C@H](C)C1 ZINC000684763287 488340763 /nfs/dbraw/zinc/34/07/63/488340763.db2.gz HNWBMEZRMMDBGP-LLVKDONJSA-N 1 2 246.376 0.918 20 30 BCEDLO C=C(C)CS(=O)(=O)N1CC[N@H+](CC)[C@H](C)C1 ZINC000684763287 488340765 /nfs/dbraw/zinc/34/07/65/488340765.db2.gz HNWBMEZRMMDBGP-LLVKDONJSA-N 1 2 246.376 0.918 20 30 BCEDLO C#CC(C)(C)NC(=O)C=Cc1c[nH]c[nH+]1 ZINC000491786576 490118346 /nfs/dbraw/zinc/11/83/46/490118346.db2.gz UJSNIXHDGOGITM-WAYWQWQTSA-N 1 2 203.245 0.951 20 30 BCEDLO C=C[C@@H](O)C(=O)NC[C@H](C)Cn1cc[nH+]c1 ZINC000669017728 490167490 /nfs/dbraw/zinc/16/74/90/490167490.db2.gz FLVLHUSQQDCEJT-VHSXEESVSA-N 1 2 223.276 0.182 20 30 BCEDLO C=CC[C@H](C)NC(=O)[C@@H](C)[NH+]1CCN(C)CC1 ZINC000342359575 534341374 /nfs/dbraw/zinc/34/13/74/534341374.db2.gz MMGVOOLLILVXHD-NWDGAFQWSA-N 1 2 239.363 0.703 20 30 BCEDLO C=CC[C@H](C)NC(=O)[C@H](C)[NH+]1CCN(C)CC1 ZINC000342359576 534343258 /nfs/dbraw/zinc/34/32/58/534343258.db2.gz MMGVOOLLILVXHD-RYUDHWBXSA-N 1 2 239.363 0.703 20 30 BCEDLO C=C(Cl)C[N@@H+]1CC[C@@H]2OCC(=O)N[C@H]2C1 ZINC000377389208 534440013 /nfs/dbraw/zinc/44/00/13/534440013.db2.gz GNLJKHWKTTUABN-IUCAKERBSA-N 1 2 230.695 0.328 20 30 BCEDLO C=C(Cl)C[N@H+]1CC[C@@H]2OCC(=O)N[C@H]2C1 ZINC000377389208 534440017 /nfs/dbraw/zinc/44/00/17/534440017.db2.gz GNLJKHWKTTUABN-IUCAKERBSA-N 1 2 230.695 0.328 20 30 BCEDLO C=C(Cl)C[N@@H+]1CC[C@H]2OCC(=O)N[C@H]2C1 ZINC000377389207 534439107 /nfs/dbraw/zinc/43/91/07/534439107.db2.gz GNLJKHWKTTUABN-DTWKUNHWSA-N 1 2 230.695 0.328 20 30 BCEDLO C=C(Cl)C[N@H+]1CC[C@H]2OCC(=O)N[C@H]2C1 ZINC000377389207 534439113 /nfs/dbraw/zinc/43/91/13/534439113.db2.gz GNLJKHWKTTUABN-DTWKUNHWSA-N 1 2 230.695 0.328 20 30 BCEDLO C=CC(C)(C)C(=O)N1C[C@@H]2[C@H](C1)OCC[N@H+]2C ZINC000336193249 534496845 /nfs/dbraw/zinc/49/68/45/534496845.db2.gz NHFRDVXNCNDFHE-MNOVXSKESA-N 1 2 238.331 0.740 20 30 BCEDLO C=CC(C)(C)C(=O)N1C[C@@H]2[C@H](C1)OCC[N@@H+]2C ZINC000336193249 534496854 /nfs/dbraw/zinc/49/68/54/534496854.db2.gz NHFRDVXNCNDFHE-MNOVXSKESA-N 1 2 238.331 0.740 20 30 BCEDLO C=C[C@@](C)(O)CC(=O)N[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000355118962 534630418 /nfs/dbraw/zinc/63/04/18/534630418.db2.gz KLKMKDGUMXXPMB-NOZJJQNGSA-N 1 2 249.314 0.710 20 30 BCEDLO C=C[C@@](C)(O)CC(=O)N[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000355118962 534630424 /nfs/dbraw/zinc/63/04/24/534630424.db2.gz KLKMKDGUMXXPMB-NOZJJQNGSA-N 1 2 249.314 0.710 20 30 BCEDLO C=CCN(CC)C(=O)[C@H]1COCC[N@@H+]1CC ZINC000371424744 534820522 /nfs/dbraw/zinc/82/05/22/534820522.db2.gz PKVSLXULXKJBND-LLVKDONJSA-N 1 2 226.320 0.742 20 30 BCEDLO C=CCN(CC)C(=O)[C@H]1COCC[N@H+]1CC ZINC000371424744 534820526 /nfs/dbraw/zinc/82/05/26/534820526.db2.gz PKVSLXULXKJBND-LLVKDONJSA-N 1 2 226.320 0.742 20 30 BCEDLO C=CC[N@H+]1C[C@@H](O)C[C@@H]1c1nc(CC)no1 ZINC000369303413 534853322 /nfs/dbraw/zinc/85/33/22/534853322.db2.gz PIZJYRMQYLOTSB-DTWKUNHWSA-N 1 2 223.276 0.926 20 30 BCEDLO C=CC[N@@H+]1C[C@@H](O)C[C@@H]1c1nc(CC)no1 ZINC000369303413 534853325 /nfs/dbraw/zinc/85/33/25/534853325.db2.gz PIZJYRMQYLOTSB-DTWKUNHWSA-N 1 2 223.276 0.926 20 30 BCEDLO C[N@@H+]1CCO[C@H](C(=O)N[C@]2(C#N)CC2(C)C)C1 ZINC000330301180 536439499 /nfs/dbraw/zinc/43/94/99/536439499.db2.gz IWYSLJAXVIXVDV-CABZTGNLSA-N 1 2 237.303 0.966 20 30 BCEDLO C[N@H+]1CCO[C@H](C(=O)N[C@]2(C#N)CC2(C)C)C1 ZINC000330301180 536439500 /nfs/dbraw/zinc/43/95/00/536439500.db2.gz IWYSLJAXVIXVDV-CABZTGNLSA-N 1 2 237.303 0.966 20 30 BCEDLO C#CCN(C)C(=O)N[C@@H]1CCn2cc[nH+]c2C1 ZINC000491556246 526794269 /nfs/dbraw/zinc/79/42/69/526794269.db2.gz WPMLYKRDVHKYBV-SNVBAGLBSA-N 1 2 232.287 0.473 20 30 BCEDLO C#CCN(CC#C)C(=O)[C@H]1CCc2c[nH+]cn2C1 ZINC000491415777 526843370 /nfs/dbraw/zinc/84/33/70/526843370.db2.gz IKMWDIPECYVKEE-LBPRGKRZSA-N 1 2 241.294 0.541 20 30 BCEDLO C#CC[N@H+](CC#CC)Cc1ccc(OC)nn1 ZINC000491099313 526864266 /nfs/dbraw/zinc/86/42/66/526864266.db2.gz ALSQDIXCJNBLIE-UHFFFAOYSA-N 1 2 229.283 0.944 20 30 BCEDLO C#CC[N@@H+](CC#CC)Cc1ccc(OC)nn1 ZINC000491099313 526864273 /nfs/dbraw/zinc/86/42/73/526864273.db2.gz ALSQDIXCJNBLIE-UHFFFAOYSA-N 1 2 229.283 0.944 20 30 BCEDLO C=CC[C@@H](CO)CNC(=O)/C=C/c1[nH]cc[nH+]1 ZINC000493716922 527056731 /nfs/dbraw/zinc/05/67/31/527056731.db2.gz CYEKPIBIFOGBKH-ORAHPGNNSA-N 1 2 235.287 0.724 20 30 BCEDLO C#CC[NH2+][C@H](C)c1nnnn1-c1ccccc1 ZINC000173816637 527061002 /nfs/dbraw/zinc/06/10/02/527061002.db2.gz ZQEYZPOLDFVKIO-SNVBAGLBSA-N 1 2 227.271 0.946 20 30 BCEDLO C=CC[C@@H](CO)NC(=O)/C=C/c1[nH+]ccn1CC ZINC000492595845 527083986 /nfs/dbraw/zinc/08/39/86/527083986.db2.gz ONVJCTJJAONHKT-MLRMMBSGSA-N 1 2 249.314 0.969 20 30 BCEDLO C#CC[C@H](C)NC(=O)C=Cc1c[nH]c[nH+]1 ZINC000492871347 527165959 /nfs/dbraw/zinc/16/59/59/527165959.db2.gz XMWPUXVJCIOXNT-UDIARPCQSA-N 1 2 203.245 0.951 20 30 BCEDLO C#CC[C@H](C)NC(=O)C=Cc1c[nH]c[nH+]1 ZINC000492871345 527166321 /nfs/dbraw/zinc/16/63/21/527166321.db2.gz XMWPUXVJCIOXNT-CYNONHLPSA-N 1 2 203.245 0.951 20 30 BCEDLO C=CC[C@H](CO)NC(=O)/C=C/c1[nH]cc[nH+]1 ZINC000493087877 527191351 /nfs/dbraw/zinc/19/13/51/527191351.db2.gz SZVMQIHIHKYASL-XNPJLODASA-N 1 2 221.260 0.476 20 30 BCEDLO C#C[C@@H](CC)NC(=O)NCC[NH+]1CCOCC1 ZINC000491639221 527236212 /nfs/dbraw/zinc/23/62/12/527236212.db2.gz WWACQDXFEBVKIK-NSHDSACASA-N 1 2 239.319 0.030 20 30 BCEDLO C#C[C@H](CC)NC(=O)N[C@H](C)Cn1cc[nH+]c1 ZINC000491765586 527355700 /nfs/dbraw/zinc/35/57/00/527355700.db2.gz CNFPGBZXINUSHX-GHMZBOCLSA-N 1 2 234.303 0.983 20 30 BCEDLO CC[N@H+](C[C@@H](C)C#N)C[C@H]1CN(C)C(=O)O1 ZINC000496331908 528633900 /nfs/dbraw/zinc/63/39/00/528633900.db2.gz VLGXQMXBCSHVGM-VHSXEESVSA-N 1 2 225.292 0.919 20 30 BCEDLO CC[N@@H+](C[C@@H](C)C#N)C[C@H]1CN(C)C(=O)O1 ZINC000496331908 528633905 /nfs/dbraw/zinc/63/39/05/528633905.db2.gz VLGXQMXBCSHVGM-VHSXEESVSA-N 1 2 225.292 0.919 20 30 BCEDLO C[N@@H+](CC(C)(C)C#N)[C@H]1CCCNC1=O ZINC000336132511 536176845 /nfs/dbraw/zinc/17/68/45/536176845.db2.gz FMMZTXXWFFWXFP-VIFPVBQESA-N 1 2 209.293 0.747 20 30 BCEDLO CCc1cc(N2CC(O)(CC#N)C2)nc(C)[nH+]1 ZINC000302832080 536143607 /nfs/dbraw/zinc/14/36/07/536143607.db2.gz RDJXJRFIEYRXOG-UHFFFAOYSA-N 1 2 232.287 0.812 20 30 BCEDLO C[N@H+](CC(C)(C)C#N)[C@H]1CCCNC1=O ZINC000336132511 536176841 /nfs/dbraw/zinc/17/68/41/536176841.db2.gz FMMZTXXWFFWXFP-VIFPVBQESA-N 1 2 209.293 0.747 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1C[C@@H]1COC(C)(C)O1 ZINC000852163330 583008285 /nfs/dbraw/zinc/00/82/85/583008285.db2.gz YXCKGHQQFMHYLU-WDEREUQCSA-N 1 2 225.288 0.472 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1C[C@@H]1COC(C)(C)O1 ZINC000852163330 583008286 /nfs/dbraw/zinc/00/82/86/583008286.db2.gz YXCKGHQQFMHYLU-WDEREUQCSA-N 1 2 225.288 0.472 20 30 BCEDLO C=CC[C@@H](CO)Nc1cc(N(C)C)[nH+]cn1 ZINC000893161567 583059754 /nfs/dbraw/zinc/05/97/54/583059754.db2.gz CJNBMOQPDZJQDU-VIFPVBQESA-N 1 2 222.292 0.892 20 30 BCEDLO C=CCOCCNC(=O)NCc1cn(C)c[nH+]1 ZINC000894094815 583299299 /nfs/dbraw/zinc/29/92/99/583299299.db2.gz GHVFJUMUUSZMAD-UHFFFAOYSA-N 1 2 238.291 0.422 20 30 BCEDLO C#CC[NH+]1CCN(c2ccc(C)nn2)CC1 ZINC000853130711 588721904 /nfs/dbraw/zinc/72/19/04/588721904.db2.gz GXVSPKQQIQFAQQ-UHFFFAOYSA-N 1 2 216.288 0.540 20 30 BCEDLO COCCCNN=Cc1c[nH+]c2n1CCC2 ZINC000853340028 588735124 /nfs/dbraw/zinc/73/51/24/588735124.db2.gz IXBKLQMTKVPJGT-UHFFFAOYSA-N 1 2 222.292 0.789 20 30 BCEDLO COCCCNN=Cc1c[nH+]c(C)n1C ZINC000853340340 588735255 /nfs/dbraw/zinc/73/52/55/588735255.db2.gz USQAIZVKZBSPMF-UHFFFAOYSA-N 1 2 210.281 0.689 20 30 BCEDLO C(=NN[C@@H]1CCOC1)c1c[nH+]c2n1CCC2 ZINC000853341367 588735402 /nfs/dbraw/zinc/73/54/02/588735402.db2.gz RMAUQJZPXKKBQG-SECBINFHSA-N 1 2 220.276 0.542 20 30 BCEDLO Cc1nnc(N[NH2+]C2=CC(=O)N3CCC[C@H]23)n1C ZINC000853431980 588742194 /nfs/dbraw/zinc/74/21/94/588742194.db2.gz LRSXVVLCVFREKG-SECBINFHSA-N 1 2 248.290 0.286 20 30 BCEDLO C#CC[C@H]1CCC[N@@H+](Cn2nc(C)oc2=O)C1 ZINC000853517767 588747330 /nfs/dbraw/zinc/74/73/30/588747330.db2.gz DSNGWMSNFDGVHH-NSHDSACASA-N 1 2 235.287 0.838 20 30 BCEDLO C#CC[C@H]1CCC[N@H+](Cn2nc(C)oc2=O)C1 ZINC000853517767 588747331 /nfs/dbraw/zinc/74/73/31/588747331.db2.gz DSNGWMSNFDGVHH-NSHDSACASA-N 1 2 235.287 0.838 20 30 BCEDLO C#CC[C@@H]1CCC[N@@H+](Cn2nc(C)oc2=O)C1 ZINC000853517766 588747352 /nfs/dbraw/zinc/74/73/52/588747352.db2.gz DSNGWMSNFDGVHH-LLVKDONJSA-N 1 2 235.287 0.838 20 30 BCEDLO C#CC[C@@H]1CCC[N@H+](Cn2nc(C)oc2=O)C1 ZINC000853517766 588747353 /nfs/dbraw/zinc/74/73/53/588747353.db2.gz DSNGWMSNFDGVHH-LLVKDONJSA-N 1 2 235.287 0.838 20 30 BCEDLO C#CCOCCO[NH+]=C(N)C(C)(C)NC(C)=O ZINC000853669573 588754093 /nfs/dbraw/zinc/75/40/93/588754093.db2.gz SSNGWWOHGPSMBB-UHFFFAOYSA-N 1 2 241.291 0.049 20 30 BCEDLO C=C(Cl)CO[NH+]=C(N)CN1CCOCC1 ZINC000853667721 588754174 /nfs/dbraw/zinc/75/41/74/588754174.db2.gz MVPKOESYUJVYTB-UHFFFAOYSA-N 1 2 233.699 0.570 20 30 BCEDLO CON(C)CCNc1cc(C)[nH+]cc1C#N ZINC000853741194 588760986 /nfs/dbraw/zinc/76/09/86/588760986.db2.gz RYFKDIQTCPLBJY-UHFFFAOYSA-N 1 2 220.276 0.589 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)Nc1c(C)[nH][nH]c1=O ZINC000854635910 588798607 /nfs/dbraw/zinc/79/86/07/588798607.db2.gz ZCFBXOAJLCKFIO-VIFPVBQESA-N 1 2 248.286 0.460 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1c(C)[nH][nH]c1=O ZINC000854635910 588798608 /nfs/dbraw/zinc/79/86/08/588798608.db2.gz ZCFBXOAJLCKFIO-VIFPVBQESA-N 1 2 248.286 0.460 20 30 BCEDLO C=CCONC(=O)[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000854853188 588813339 /nfs/dbraw/zinc/81/33/39/588813339.db2.gz ZGKOLPSNRPOQKE-QMMMGPOBSA-N 1 2 221.260 0.748 20 30 BCEDLO C=CCONC(=O)[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000854853188 588813340 /nfs/dbraw/zinc/81/33/40/588813340.db2.gz ZGKOLPSNRPOQKE-QMMMGPOBSA-N 1 2 221.260 0.748 20 30 BCEDLO C#CC1(O)CN(C(=O)C[C@@H](C)n2cc[nH+]c2)C1 ZINC000890526222 582465441 /nfs/dbraw/zinc/46/54/41/582465441.db2.gz JUSSNVWXWNZOQZ-SNVBAGLBSA-N 1 2 233.271 0.041 20 30 BCEDLO CC#CC(=O)NCC[N@@H+]1C[C@H](C)OC[C@H]1C ZINC000855406159 588831594 /nfs/dbraw/zinc/83/15/94/588831594.db2.gz CKWDRCBPVFPQSV-MNOVXSKESA-N 1 2 224.304 0.235 20 30 BCEDLO CC#CC(=O)NCC[N@H+]1C[C@H](C)OC[C@H]1C ZINC000855406159 588831595 /nfs/dbraw/zinc/83/15/95/588831595.db2.gz CKWDRCBPVFPQSV-MNOVXSKESA-N 1 2 224.304 0.235 20 30 BCEDLO CC#CC(=O)NCC[N@@H+]1C[C@@H](C)OC[C@H]1C ZINC000855406158 588831805 /nfs/dbraw/zinc/83/18/05/588831805.db2.gz CKWDRCBPVFPQSV-GHMZBOCLSA-N 1 2 224.304 0.235 20 30 BCEDLO CC#CC(=O)NCC[N@H+]1C[C@@H](C)OC[C@H]1C ZINC000855406158 588831806 /nfs/dbraw/zinc/83/18/06/588831806.db2.gz CKWDRCBPVFPQSV-GHMZBOCLSA-N 1 2 224.304 0.235 20 30 BCEDLO CC[C@H](C#N)C(=O)N[C@H]1CCn2cc[nH+]c21 ZINC000846231046 582653774 /nfs/dbraw/zinc/65/37/74/582653774.db2.gz KBHZLQHAEWNHRQ-BDAKNGLRSA-N 1 2 218.260 0.994 20 30 BCEDLO CC[C@@H](C#N)C(=O)N[C@@H]1CCn2cc[nH+]c21 ZINC000846231048 582653795 /nfs/dbraw/zinc/65/37/95/582653795.db2.gz KBHZLQHAEWNHRQ-DTWKUNHWSA-N 1 2 218.260 0.994 20 30 BCEDLO C=CCOCCCNC(=O)Cc1[nH]cc[nH+]1 ZINC000855778424 588847892 /nfs/dbraw/zinc/84/78/92/588847892.db2.gz IRFXBYBGZPEBNV-UHFFFAOYSA-N 1 2 223.276 0.661 20 30 BCEDLO CC(C)(CN=Nc1cnccn1)[NH+]1CCOCC1 ZINC000841620741 582744179 /nfs/dbraw/zinc/74/41/79/582744179.db2.gz WPTJUYOOHOAYRQ-UHFFFAOYSA-N 1 2 249.318 0.985 20 30 BCEDLO C#CC[NH+](CC#C)Cc1c2c(nn1C)CCC2 ZINC000892058922 582778903 /nfs/dbraw/zinc/77/89/03/582778903.db2.gz NPCCALVSDORFKP-UHFFFAOYSA-N 1 2 227.311 0.977 20 30 BCEDLO C=CCCONC(=O)CCc1c[nH+]c[nH]1 ZINC000856033403 588857255 /nfs/dbraw/zinc/85/72/55/588857255.db2.gz FPBYZMOCOKOGLY-UHFFFAOYSA-N 1 2 209.249 0.966 20 30 BCEDLO C=CCCONC(=O)CCc1c[nH]c[nH+]1 ZINC000856033403 588857256 /nfs/dbraw/zinc/85/72/56/588857256.db2.gz FPBYZMOCOKOGLY-UHFFFAOYSA-N 1 2 209.249 0.966 20 30 BCEDLO C#CCSCC(=O)OCc1c[nH+]cn1C ZINC000892778807 582981229 /nfs/dbraw/zinc/98/12/29/582981229.db2.gz YHAFEGPDGJPUOC-UHFFFAOYSA-N 1 2 224.285 0.830 20 30 BCEDLO C#CCCN(CCOC)C(=O)CCc1c[nH+]c[nH]1 ZINC000856390625 588871016 /nfs/dbraw/zinc/87/10/16/588871016.db2.gz WFQWEOIJLJPFKO-UHFFFAOYSA-N 1 2 249.314 0.841 20 30 BCEDLO C#CCCN(CCOC)C(=O)CCc1c[nH]c[nH+]1 ZINC000856390625 588871017 /nfs/dbraw/zinc/87/10/17/588871017.db2.gz WFQWEOIJLJPFKO-UHFFFAOYSA-N 1 2 249.314 0.841 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1C[C@@H]1COC(C)(C)O1 ZINC000852163327 583008817 /nfs/dbraw/zinc/00/88/17/583008817.db2.gz YXCKGHQQFMHYLU-GHMZBOCLSA-N 1 2 225.288 0.472 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1C[C@@H]1COC(C)(C)O1 ZINC000852163327 583008820 /nfs/dbraw/zinc/00/88/20/583008820.db2.gz YXCKGHQQFMHYLU-GHMZBOCLSA-N 1 2 225.288 0.472 20 30 BCEDLO C=CC[C@@H](CO)Nc1cc(N(C)C)nc[nH+]1 ZINC000893161567 583059751 /nfs/dbraw/zinc/05/97/51/583059751.db2.gz CJNBMOQPDZJQDU-VIFPVBQESA-N 1 2 222.292 0.892 20 30 BCEDLO C#CC[NH+](CC#C)C[C@@H]1[C@H](C(=O)OC)C1(F)F ZINC000894032687 583276567 /nfs/dbraw/zinc/27/65/67/583276567.db2.gz RQOGAXGFLCMCMQ-NXEZZACHSA-N 1 2 241.237 0.609 20 30 BCEDLO Cn1cc(C=[NH+][N-]c2cc[nH+]cc2)c(=O)[nH]1 ZINC000814227197 583349113 /nfs/dbraw/zinc/34/91/13/583349113.db2.gz RZAUDYJHNBEBGF-UHFFFAOYSA-N 1 2 217.232 0.389 20 30 BCEDLO Cn1cc(C=NNc2cc[nH+]cc2)c(=O)[nH]1 ZINC000814227197 583349120 /nfs/dbraw/zinc/34/91/20/583349120.db2.gz RZAUDYJHNBEBGF-UHFFFAOYSA-N 1 2 217.232 0.389 20 30 BCEDLO CN(OCC(F)(F)F)C(=O)C[NH2+]CCC#N ZINC000857242076 588900818 /nfs/dbraw/zinc/90/08/18/588900818.db2.gz OQTSAQLHDIGBTB-UHFFFAOYSA-N 1 2 239.197 0.442 20 30 BCEDLO COC(=O)C1(C#N)CCN(Cc2c[nH+]c[nH]2)CC1 ZINC000878678707 583391917 /nfs/dbraw/zinc/39/19/17/583391917.db2.gz YPTYMQDOUPVEFS-UHFFFAOYSA-N 1 2 248.286 0.688 20 30 BCEDLO COC(=O)C1(C#N)CCN(Cc2c[nH]c[nH+]2)CC1 ZINC000878678707 583391920 /nfs/dbraw/zinc/39/19/20/583391920.db2.gz YPTYMQDOUPVEFS-UHFFFAOYSA-N 1 2 248.286 0.688 20 30 BCEDLO CNc1cc(N2CC[C@@](O)(CC#N)C2)nc[nH+]1 ZINC000894348664 583432126 /nfs/dbraw/zinc/43/21/26/583432126.db2.gz BAQQOSUAGDBYBA-NSHDSACASA-N 1 2 233.275 0.373 20 30 BCEDLO CNc1cc(N2CC[C@@](O)(CC#N)C2)[nH+]cn1 ZINC000894348664 583432128 /nfs/dbraw/zinc/43/21/28/583432128.db2.gz BAQQOSUAGDBYBA-NSHDSACASA-N 1 2 233.275 0.373 20 30 BCEDLO CC1(C#N)CC[NH+](CN2CCC2=O)CC1 ZINC000857234906 588898848 /nfs/dbraw/zinc/89/88/48/588898848.db2.gz WMMQIMUSWADURK-UHFFFAOYSA-N 1 2 207.277 0.802 20 30 BCEDLO C#CC[C@@H](COC)Nc1cc(N(C)C)nc[nH+]1 ZINC000894830673 583527507 /nfs/dbraw/zinc/52/75/07/583527507.db2.gz QTJOXNWSHLEYFI-JTQLQIEISA-N 1 2 234.303 0.993 20 30 BCEDLO C#CC[C@@H](COC)Nc1cc(N(C)C)[nH+]cn1 ZINC000894830673 583527509 /nfs/dbraw/zinc/52/75/09/583527509.db2.gz QTJOXNWSHLEYFI-JTQLQIEISA-N 1 2 234.303 0.993 20 30 BCEDLO Cc1[nH]c(CN[C@@H]2CCCN(O)C2=O)[nH+]c1C ZINC000895157267 583607993 /nfs/dbraw/zinc/60/79/93/583607993.db2.gz OLLQGNHLIXAJAO-SECBINFHSA-N 1 2 238.291 0.496 20 30 BCEDLO Cc1nc(C[NH2+][C@@H]2CCCN(O)C2=O)[nH]c1C ZINC000895157267 583607994 /nfs/dbraw/zinc/60/79/94/583607994.db2.gz OLLQGNHLIXAJAO-SECBINFHSA-N 1 2 238.291 0.496 20 30 BCEDLO Cc1cc(C[NH2+][C@H]2CCCN(O)C2=O)on1 ZINC000895156625 583608072 /nfs/dbraw/zinc/60/80/72/583608072.db2.gz FEZMKPHSEQFINW-VIFPVBQESA-N 1 2 225.248 0.453 20 30 BCEDLO Cc1nocc1C[NH2+][C@H]1CCCN(O)C1=O ZINC000895159374 583608901 /nfs/dbraw/zinc/60/89/01/583608901.db2.gz ULHBDTNKYUISML-VIFPVBQESA-N 1 2 225.248 0.453 20 30 BCEDLO O=C1C=C([NH2+]Nc2cncnc2)[C@H]2CCCN12 ZINC000794977008 583634425 /nfs/dbraw/zinc/63/44/25/583634425.db2.gz WBHMSRFCMLQGCK-SNVBAGLBSA-N 1 2 231.259 0.639 20 30 BCEDLO O=C(C#CC1CC1)N[C@H]1Cc2c[nH+]cn2C1 ZINC000857884419 588920789 /nfs/dbraw/zinc/92/07/89/588920789.db2.gz BAYHGMGESVTNMT-JTQLQIEISA-N 1 2 215.256 0.337 20 30 BCEDLO C#CCSCC(=O)N[C@@H](C)Cn1cc[nH+]c1 ZINC000895704376 583710074 /nfs/dbraw/zinc/71/00/74/583710074.db2.gz OOOOUXPTTDCUPT-JTQLQIEISA-N 1 2 237.328 0.754 20 30 BCEDLO COC(=O)[C@@H]([NH2+]C1CCC(C#N)CC1)[C@@H](C)O ZINC000895744153 583715631 /nfs/dbraw/zinc/71/56/31/583715631.db2.gz WKCVWPKIUHYHIN-SFXRXQKFSA-N 1 2 240.303 0.581 20 30 BCEDLO N#Cc1cc(C[N@H+]2CC[C@@H](O)[C@@H](O)C2)cs1 ZINC000895848624 583736870 /nfs/dbraw/zinc/73/68/70/583736870.db2.gz KGAKYMOXMBKHPC-MNOVXSKESA-N 1 2 238.312 0.547 20 30 BCEDLO N#Cc1cc(C[N@@H+]2CC[C@@H](O)[C@@H](O)C2)cs1 ZINC000895848624 583736871 /nfs/dbraw/zinc/73/68/71/583736871.db2.gz KGAKYMOXMBKHPC-MNOVXSKESA-N 1 2 238.312 0.547 20 30 BCEDLO CC[C@H](C#N)C(=O)N[C@H]1CCn2c[nH+]cc21 ZINC000857975579 588926138 /nfs/dbraw/zinc/92/61/38/588926138.db2.gz PIROUSTZXREGIS-BDAKNGLRSA-N 1 2 218.260 0.994 20 30 BCEDLO C=C[C@@](C)(O)CC(=O)N[C@H]1CCn2c[nH+]cc21 ZINC000857979183 588927294 /nfs/dbraw/zinc/92/72/94/588927294.db2.gz NXGBOIYRCUFYKU-JOYOIKCWSA-N 1 2 235.287 0.771 20 30 BCEDLO Cc1cc(N2CCO[C@@](C)(C#N)C2)nc(N)[nH+]1 ZINC000896859233 583841152 /nfs/dbraw/zinc/84/11/52/583841152.db2.gz RGXIKRXAOBNXOU-NSHDSACASA-N 1 2 233.275 0.486 20 30 BCEDLO C=C[C@](C)(O)CC(=O)NCc1[nH]c(C)c(C)[nH+]1 ZINC000896911270 583853380 /nfs/dbraw/zinc/85/33/80/583853380.db2.gz PKXKHEWBFOWMNU-LBPRGKRZSA-N 1 2 237.303 0.970 20 30 BCEDLO C=CC[C@H](C)[C@H](C)[NH2+]CC(=O)NOC ZINC000896925891 583858002 /nfs/dbraw/zinc/85/80/02/583858002.db2.gz CQHFEBAIGWPKSL-IUCAKERBSA-N 1 2 200.282 0.854 20 30 BCEDLO C#CC1(O)CN(c2cc(CC)[nH+]c(C)n2)C1 ZINC000897341653 583925855 /nfs/dbraw/zinc/92/58/55/583925855.db2.gz JEBNRQYRMSWSMC-UHFFFAOYSA-N 1 2 217.272 0.532 20 30 BCEDLO C=CCNC(=O)NCC[N@H+]1CCOC[C@H]1CC ZINC000871629511 583939806 /nfs/dbraw/zinc/93/98/06/583939806.db2.gz QKTSKPFTBZFURR-LLVKDONJSA-N 1 2 241.335 0.582 20 30 BCEDLO C=CCNC(=O)NCC[N@@H+]1CCOC[C@H]1CC ZINC000871629511 583939808 /nfs/dbraw/zinc/93/98/08/583939808.db2.gz QKTSKPFTBZFURR-LLVKDONJSA-N 1 2 241.335 0.582 20 30 BCEDLO C=CCNC(=S)NCC[N@H+]1CCOC[C@@H]1C ZINC000729161215 583961757 /nfs/dbraw/zinc/96/17/57/583961757.db2.gz LDKAUORUAHUINB-JTQLQIEISA-N 1 2 243.376 0.357 20 30 BCEDLO C=CCNC(=S)NCC[N@@H+]1CCOC[C@@H]1C ZINC000729161215 583961758 /nfs/dbraw/zinc/96/17/58/583961758.db2.gz LDKAUORUAHUINB-JTQLQIEISA-N 1 2 243.376 0.357 20 30 BCEDLO C#CC[C@@H](COC)NC(=O)CCc1c[nH+]c[nH]1 ZINC000863804111 583997181 /nfs/dbraw/zinc/99/71/81/583997181.db2.gz LBLCSJZTTARRNB-NSHDSACASA-N 1 2 235.287 0.497 20 30 BCEDLO C#CC[C@@H](COC)NC(=O)CCc1c[nH]c[nH+]1 ZINC000863804111 583997182 /nfs/dbraw/zinc/99/71/82/583997182.db2.gz LBLCSJZTTARRNB-NSHDSACASA-N 1 2 235.287 0.497 20 30 BCEDLO C[N@@H+]1CCC[C@H]1c1cc(C(=O)NCCC#N)[nH]n1 ZINC000897591120 584023031 /nfs/dbraw/zinc/02/30/31/584023031.db2.gz MVMFVSSAKRPQLP-NSHDSACASA-N 1 2 247.302 0.820 20 30 BCEDLO C[N@H+]1CCC[C@H]1c1cc(C(=O)NCCC#N)[nH]n1 ZINC000897591120 584023032 /nfs/dbraw/zinc/02/30/32/584023032.db2.gz MVMFVSSAKRPQLP-NSHDSACASA-N 1 2 247.302 0.820 20 30 BCEDLO C[N@@H+]1CCC[C@H]1c1cc(C(=O)NCCC#N)n[nH]1 ZINC000897591120 584023033 /nfs/dbraw/zinc/02/30/33/584023033.db2.gz MVMFVSSAKRPQLP-NSHDSACASA-N 1 2 247.302 0.820 20 30 BCEDLO C[N@H+]1CCC[C@H]1c1cc(C(=O)NCCC#N)n[nH]1 ZINC000897591120 584023034 /nfs/dbraw/zinc/02/30/34/584023034.db2.gz MVMFVSSAKRPQLP-NSHDSACASA-N 1 2 247.302 0.820 20 30 BCEDLO C#CC1(O)CN(Cc2c[nH+]c3c(C)cccn23)C1 ZINC000898143829 584085315 /nfs/dbraw/zinc/08/53/15/584085315.db2.gz KBHDVTHISWZTTP-UHFFFAOYSA-N 1 2 241.294 0.823 20 30 BCEDLO C#CC1(O)C[NH+](Cc2c(C)cccc2O)C1 ZINC000898145340 584086225 /nfs/dbraw/zinc/08/62/25/584086225.db2.gz YJLNUGNEMHOFSB-UHFFFAOYSA-N 1 2 217.268 0.881 20 30 BCEDLO C#CC1(O)C[NH+](C[C@@](C)(OC)C2CC2)C1 ZINC000898144825 584086528 /nfs/dbraw/zinc/08/65/28/584086528.db2.gz NPFSUYQUTCYDBX-LLVKDONJSA-N 1 2 209.289 0.481 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)Nc1ccncc1 ZINC000730096444 584122939 /nfs/dbraw/zinc/12/29/39/584122939.db2.gz QJYQNJRVCWCFAM-LBPRGKRZSA-N 1 2 229.283 0.540 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1ccncc1 ZINC000730096444 584122941 /nfs/dbraw/zinc/12/29/41/584122941.db2.gz QJYQNJRVCWCFAM-LBPRGKRZSA-N 1 2 229.283 0.540 20 30 BCEDLO C#CC[C@H]1CCN(C(=O)NCc2cn(C)c[nH+]2)C1 ZINC000898616004 584146947 /nfs/dbraw/zinc/14/69/47/584146947.db2.gz TUYGQSVJUIERJX-NSHDSACASA-N 1 2 246.314 0.975 20 30 BCEDLO C=C[C@H](C)NC(=O)NCc1cn(C)c[nH+]1 ZINC000898625965 584147565 /nfs/dbraw/zinc/14/75/65/584147565.db2.gz BMMLAHRRIHEVKW-QMMMGPOBSA-N 1 2 208.265 0.794 20 30 BCEDLO C=C1CN(C(=O)[C@@H]2CCc3[nH+]c[nH]c3C2)C1 ZINC000898703790 584152492 /nfs/dbraw/zinc/15/24/92/584152492.db2.gz YBCQZDZWNMFYSE-SECBINFHSA-N 1 2 217.272 0.913 20 30 BCEDLO C=C1CN(C(=O)[C@@H]2CCc3[nH]c[nH+]c3C2)C1 ZINC000898703790 584152493 /nfs/dbraw/zinc/15/24/93/584152493.db2.gz YBCQZDZWNMFYSE-SECBINFHSA-N 1 2 217.272 0.913 20 30 BCEDLO C=CC(C)(C)C(=O)N[C@@H](CO)c1c[nH+]cn1C ZINC000898891908 584164610 /nfs/dbraw/zinc/16/46/10/584164610.db2.gz MCBYWEMBWNQHFX-VIFPVBQESA-N 1 2 237.303 0.782 20 30 BCEDLO C#CCCCC(=O)N[C@@H](CO)c1c[nH+]cn1C ZINC000898894863 584165174 /nfs/dbraw/zinc/16/51/74/584165174.db2.gz MODORYUZTCKJKO-JTQLQIEISA-N 1 2 235.287 0.373 20 30 BCEDLO C#CC(=O)N1CC(C)(C)[C@H]1c1[nH+]ccn1C ZINC000899146228 584177014 /nfs/dbraw/zinc/17/70/14/584177014.db2.gz JOBRHWUYJCGLPT-SNVBAGLBSA-N 1 2 217.272 0.963 20 30 BCEDLO C=C1C[NH+](C[C@H](O)COC2CCOCC2)C1 ZINC000899899914 584248418 /nfs/dbraw/zinc/24/84/18/584248418.db2.gz DNCIRJRWQGDILS-NSHDSACASA-N 1 2 227.304 0.415 20 30 BCEDLO C=C(Br)CNC(=O)Cc1c[nH]c[nH+]1 ZINC000900397005 584302597 /nfs/dbraw/zinc/30/25/97/584302597.db2.gz DZQOIENSOXGEBI-UHFFFAOYSA-N 1 2 244.092 0.977 20 30 BCEDLO C=C(Br)CNC(=O)Cc1c[nH+]c[nH]1 ZINC000900397005 584302598 /nfs/dbraw/zinc/30/25/98/584302598.db2.gz DZQOIENSOXGEBI-UHFFFAOYSA-N 1 2 244.092 0.977 20 30 BCEDLO CCn1c[nH+]c(CN=Nc2nccn(C)c2=O)c1 ZINC000901195093 584397419 /nfs/dbraw/zinc/39/74/19/584397419.db2.gz RESNMYSTKHYPSK-UHFFFAOYSA-N 1 2 246.274 0.443 20 30 BCEDLO CC(=[NH+]N[C@H]1CCOC1(C)C)c1c[nH]c(N)n1 ZINC000901248986 584409015 /nfs/dbraw/zinc/40/90/15/584409015.db2.gz PYLXOZJECRWBDL-VIFPVBQESA-N 1 2 237.307 0.873 20 30 BCEDLO N#C[C@@H]1CSCCN1C(=O)Cc1c[nH+]c[nH]1 ZINC000901322989 584430281 /nfs/dbraw/zinc/43/02/81/584430281.db2.gz MQMAQAVCFPOWHF-SECBINFHSA-N 1 2 236.300 0.420 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)CN1C(=O)[C@@H]2C[C@]2(C(C)C)C1=O ZINC000902243135 584545668 /nfs/dbraw/zinc/54/56/68/584545668.db2.gz IJZUHXUSTKLZFU-UHIISALHSA-N 1 2 248.326 0.929 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)CN1C(=O)[C@@H]2C[C@]2(C(C)C)C1=O ZINC000902243135 584545669 /nfs/dbraw/zinc/54/56/69/584545669.db2.gz IJZUHXUSTKLZFU-UHIISALHSA-N 1 2 248.326 0.929 20 30 BCEDLO CO[C@@H]1CC[C@@H]1[N@H+](C)Cn1cccc(C#N)c1=O ZINC000902639170 584649266 /nfs/dbraw/zinc/64/92/66/584649266.db2.gz OQHNXETXJLMGCR-NWDGAFQWSA-N 1 2 247.298 0.787 20 30 BCEDLO CO[C@@H]1CC[C@@H]1[N@@H+](C)Cn1cccc(C#N)c1=O ZINC000902639170 584649267 /nfs/dbraw/zinc/64/92/67/584649267.db2.gz OQHNXETXJLMGCR-NWDGAFQWSA-N 1 2 247.298 0.787 20 30 BCEDLO C=CCCC[N@@H+](CC)Cn1ncn(C)c1=O ZINC000902668415 584654296 /nfs/dbraw/zinc/65/42/96/584654296.db2.gz AAHNJRQQTMOGQA-UHFFFAOYSA-N 1 2 224.308 0.827 20 30 BCEDLO C=CCCC[N@H+](CC)Cn1ncn(C)c1=O ZINC000902668415 584654297 /nfs/dbraw/zinc/65/42/97/584654297.db2.gz AAHNJRQQTMOGQA-UHFFFAOYSA-N 1 2 224.308 0.827 20 30 BCEDLO C#C[C@H]([NH2+][C@@H](C)c1cn(C)nn1)[C@@H]1CCCO1 ZINC000902958805 584706121 /nfs/dbraw/zinc/70/61/21/584706121.db2.gz ULAKXVYLFHXBBP-NHCYSSNCSA-N 1 2 234.303 0.647 20 30 BCEDLO C#CCCOC(=O)NCc1c[nH+]cn1C ZINC000859163061 589012383 /nfs/dbraw/zinc/01/23/83/589012383.db2.gz CQOMTCUQRKHEFI-UHFFFAOYSA-N 1 2 207.233 0.670 20 30 BCEDLO C[C@@H](CO)N(C)N=Cc1cccc2[nH+]ccn21 ZINC000842540838 584901506 /nfs/dbraw/zinc/90/15/06/584901506.db2.gz BXAMGLHIWFTTQE-JTQLQIEISA-N 1 2 232.287 0.981 20 30 BCEDLO COc1ccnc(N=NCc2[nH]cc[nH+]2)n1 ZINC000731152329 584922730 /nfs/dbraw/zinc/92/27/30/584922730.db2.gz ZMMUOGMCJLFGPV-UHFFFAOYSA-N 1 2 218.220 0.654 20 30 BCEDLO CN(C)C(=S)NN=C1C[NH+]2CCC1CC2 ZINC000731560293 584927207 /nfs/dbraw/zinc/92/72/07/584927207.db2.gz MLDWNUSABHQFFV-UHFFFAOYSA-N 1 2 226.349 0.504 20 30 BCEDLO Cc1cc(N=NCc2[nH+]ccn2C)ncn1 ZINC000731935350 584931968 /nfs/dbraw/zinc/93/19/68/584931968.db2.gz UXJPVPMSASWITC-UHFFFAOYSA-N 1 2 216.248 0.965 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)Nc1ccnn1C ZINC000732065928 584933223 /nfs/dbraw/zinc/93/32/23/584933223.db2.gz HOZAAGPZXGVAFA-JTQLQIEISA-N 1 2 232.287 0.456 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1ccnn1C ZINC000732065928 584933224 /nfs/dbraw/zinc/93/32/24/584933224.db2.gz HOZAAGPZXGVAFA-JTQLQIEISA-N 1 2 232.287 0.456 20 30 BCEDLO C#CCCNC(=O)NCc1ccc[nH+]c1N(C)C ZINC000733339967 584947030 /nfs/dbraw/zinc/94/70/30/584947030.db2.gz TVMFVEZGGFNYPJ-UHFFFAOYSA-N 1 2 246.314 0.970 20 30 BCEDLO C#CCCNC(=O)NCCCCn1cc[nH+]c1 ZINC000733342736 584947055 /nfs/dbraw/zinc/94/70/55/584947055.db2.gz LMLRHDHUXXJZHI-UHFFFAOYSA-N 1 2 234.303 0.986 20 30 BCEDLO CC[C@@H]1COCC[N@@H+]1CC(=O)NCCC#N ZINC000734489270 584963470 /nfs/dbraw/zinc/96/34/70/584963470.db2.gz SNWGNMPXBSTUSK-SNVBAGLBSA-N 1 2 225.292 0.127 20 30 BCEDLO CC[C@@H]1COCC[N@H+]1CC(=O)NCCC#N ZINC000734489270 584963471 /nfs/dbraw/zinc/96/34/71/584963471.db2.gz SNWGNMPXBSTUSK-SNVBAGLBSA-N 1 2 225.292 0.127 20 30 BCEDLO COc1ncnc(N)c1C=[NH+]NC[C@H](C)C#N ZINC000771107251 584999749 /nfs/dbraw/zinc/99/97/49/584999749.db2.gz LJPQPADEGVDZRA-SSDOTTSWSA-N 1 2 234.263 0.151 20 30 BCEDLO CCn1ncn(N=Cc2c[nH+]cn2C(C)C)c1=O ZINC000819813791 585007737 /nfs/dbraw/zinc/00/77/37/585007737.db2.gz SWLNGIJVBVBHSR-UHFFFAOYSA-N 1 2 248.290 0.724 20 30 BCEDLO C#CC[C@@H]([NH2+]C[C@@H]1CCSC1)C(=O)OC ZINC000839168480 585095735 /nfs/dbraw/zinc/09/57/35/585095735.db2.gz MCLJDKDZNWCALT-VHSXEESVSA-N 1 2 227.329 0.894 20 30 BCEDLO C#CC[C@H]([NH2+]C[C@@H]1CCSC1)C(=O)OC ZINC000839168479 585095837 /nfs/dbraw/zinc/09/58/37/585095837.db2.gz MCLJDKDZNWCALT-UWVGGRQHSA-N 1 2 227.329 0.894 20 30 BCEDLO C#CC[C@H]([NH2+][C@@H](C)C[C@@H]1CCOC1)C(=O)OC ZINC000839169611 585096108 /nfs/dbraw/zinc/09/61/08/585096108.db2.gz UHIJGFXMVJPJLX-SRVKXCTJSA-N 1 2 239.315 0.956 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NCC(C)(C)OC ZINC000742718509 585130550 /nfs/dbraw/zinc/13/05/50/585130550.db2.gz YMQXUVHLDCFNER-NSHDSACASA-N 1 2 238.331 0.625 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NCC(C)(C)OC ZINC000742718509 585130551 /nfs/dbraw/zinc/13/05/51/585130551.db2.gz YMQXUVHLDCFNER-NSHDSACASA-N 1 2 238.331 0.625 20 30 BCEDLO COc1ncnc(N)c1C=[NH+]NC1CCCC1 ZINC000747630906 585181509 /nfs/dbraw/zinc/18/15/09/585181509.db2.gz VKTLEYIUTLZJLF-UHFFFAOYSA-N 1 2 235.291 0.934 20 30 BCEDLO C=CCCC(=O)OCC[NH+]1CCOCC1 ZINC000747698253 585182456 /nfs/dbraw/zinc/18/24/56/585182456.db2.gz JGDYQMMIYVATJY-UHFFFAOYSA-N 1 2 213.277 0.828 20 30 BCEDLO C=C(Cl)C[N@H+]1CCC[C@H]1CS(N)(=O)=O ZINC000749305319 585201102 /nfs/dbraw/zinc/20/11/02/585201102.db2.gz IWMPQXXNRXCTLX-QMMMGPOBSA-N 1 2 238.740 0.492 20 30 BCEDLO C=C(Cl)C[N@@H+]1CCC[C@H]1CS(N)(=O)=O ZINC000749305319 585201103 /nfs/dbraw/zinc/20/11/03/585201103.db2.gz IWMPQXXNRXCTLX-QMMMGPOBSA-N 1 2 238.740 0.492 20 30 BCEDLO C=CCNC(=S)NCC[N@@H+]1CCO[C@H](C)C1 ZINC000751014750 585223409 /nfs/dbraw/zinc/22/34/09/585223409.db2.gz LXHLTVHRNALHIV-SNVBAGLBSA-N 1 2 243.376 0.357 20 30 BCEDLO C=CCNC(=S)NCC[N@H+]1CCO[C@H](C)C1 ZINC000751014750 585223410 /nfs/dbraw/zinc/22/34/10/585223410.db2.gz LXHLTVHRNALHIV-SNVBAGLBSA-N 1 2 243.376 0.357 20 30 BCEDLO C#CC[NH+](CC#C)CCn1ccccc1=O ZINC000752074973 585241181 /nfs/dbraw/zinc/24/11/81/585241181.db2.gz HAMAQNHZQVGZCQ-UHFFFAOYSA-N 1 2 214.268 0.417 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NC[C@@H](C)SC ZINC000752267517 585244285 /nfs/dbraw/zinc/24/42/85/585244285.db2.gz CLKKJCSJTKVTSN-MNOVXSKESA-N 1 2 240.372 0.952 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NC[C@@H](C)SC ZINC000752267517 585244286 /nfs/dbraw/zinc/24/42/86/585244286.db2.gz CLKKJCSJTKVTSN-MNOVXSKESA-N 1 2 240.372 0.952 20 30 BCEDLO C#CCC[NH2+][C@H](C(=O)OCC)[C@H]1CCCOC1 ZINC000754262336 585281585 /nfs/dbraw/zinc/28/15/85/585281585.db2.gz NSDLRVFJEBOSKU-RYUDHWBXSA-N 1 2 239.315 0.958 20 30 BCEDLO C#CCNC(=O)C[NH2+][C@H](COC)c1ccco1 ZINC000754339050 585282736 /nfs/dbraw/zinc/28/27/36/585282736.db2.gz WIJPJJATQBNOGO-SNVBAGLBSA-N 1 2 236.271 0.306 20 30 BCEDLO C#CCOCCC(=O)N[C@@H](C)Cn1cc[nH+]c1 ZINC000755525188 585301489 /nfs/dbraw/zinc/30/14/89/585301489.db2.gz RKNKVHLNBNQOBJ-NSHDSACASA-N 1 2 235.287 0.428 20 30 BCEDLO Cc1[nH]c[nH+]c1C=Nn1c(=S)[nH][nH]c1=S ZINC000755607948 585302361 /nfs/dbraw/zinc/30/23/61/585302361.db2.gz FBWLNGXGKCUWRW-UHFFFAOYSA-N 1 2 240.317 0.769 20 30 BCEDLO Cn1c[nH+]cc1CN=Nc1cnccn1 ZINC000755635526 585303079 /nfs/dbraw/zinc/30/30/79/585303079.db2.gz ZWTCZQRBXZDAJZ-UHFFFAOYSA-N 1 2 202.221 0.656 20 30 BCEDLO CNC(=O)NC(=O)C[N@H+](CCC#N)CC(C)C ZINC000755670073 585303836 /nfs/dbraw/zinc/30/38/36/585303836.db2.gz NJSDUDAZEBYGLL-UHFFFAOYSA-N 1 2 240.307 0.314 20 30 BCEDLO CNC(=O)NC(=O)C[N@@H+](CCC#N)CC(C)C ZINC000755670073 585303837 /nfs/dbraw/zinc/30/38/37/585303837.db2.gz NJSDUDAZEBYGLL-UHFFFAOYSA-N 1 2 240.307 0.314 20 30 BCEDLO Cn1c[nH+]cc1CN=Nc1cccnn1 ZINC000755733706 585304762 /nfs/dbraw/zinc/30/47/62/585304762.db2.gz SUNGNTVLADGJAE-UHFFFAOYSA-N 1 2 202.221 0.656 20 30 BCEDLO COc1cc(C)nc(N=NCc2c[nH+]cn2C)n1 ZINC000755752502 585305784 /nfs/dbraw/zinc/30/57/84/585305784.db2.gz GQJYJUPFOBWIEU-UHFFFAOYSA-N 1 2 246.274 0.973 20 30 BCEDLO C=C(Cl)C[N@H+]1CCC[C@H](S(N)(=O)=O)C1 ZINC000839535067 585329417 /nfs/dbraw/zinc/32/94/17/585329417.db2.gz GQCOYSFEMYOMGX-QMMMGPOBSA-N 1 2 238.740 0.492 20 30 BCEDLO C=C(Cl)C[N@@H+]1CCC[C@H](S(N)(=O)=O)C1 ZINC000839535067 585329418 /nfs/dbraw/zinc/32/94/18/585329418.db2.gz GQCOYSFEMYOMGX-QMMMGPOBSA-N 1 2 238.740 0.492 20 30 BCEDLO N#Cc1cccn(C[NH+]2CCCC2)c1=O ZINC000758180659 585351252 /nfs/dbraw/zinc/35/12/52/585351252.db2.gz FHDHOEBOJUWAHI-UHFFFAOYSA-N 1 2 203.245 0.773 20 30 BCEDLO C#CCNC(=S)NCCCCn1cc[nH+]c1 ZINC000758209473 585351990 /nfs/dbraw/zinc/35/19/90/585351990.db2.gz LGNCQZHKZXLGKG-UHFFFAOYSA-N 1 2 236.344 0.761 20 30 BCEDLO C[N@H+](C[C@H]1CCCO1)Cn1cccc(C#N)c1=O ZINC000758220837 585352075 /nfs/dbraw/zinc/35/20/75/585352075.db2.gz BWRNKVRUFBUBGN-GFCCVEGCSA-N 1 2 247.298 0.788 20 30 BCEDLO C[N@@H+](C[C@H]1CCCO1)Cn1cccc(C#N)c1=O ZINC000758220837 585352076 /nfs/dbraw/zinc/35/20/76/585352076.db2.gz BWRNKVRUFBUBGN-GFCCVEGCSA-N 1 2 247.298 0.788 20 30 BCEDLO CCOCC[N@H+](C)Cn1cccc(C#N)c1=O ZINC000758249796 585352848 /nfs/dbraw/zinc/35/28/48/585352848.db2.gz UMLSRQIQIPYKKU-UHFFFAOYSA-N 1 2 235.287 0.646 20 30 BCEDLO CCOCC[N@@H+](C)Cn1cccc(C#N)c1=O ZINC000758249796 585352849 /nfs/dbraw/zinc/35/28/49/585352849.db2.gz UMLSRQIQIPYKKU-UHFFFAOYSA-N 1 2 235.287 0.646 20 30 BCEDLO C[C@H](C#N)OC(=O)[C@@H](C)[NH+]1CCSCC1 ZINC000759808277 585380748 /nfs/dbraw/zinc/38/07/48/585380748.db2.gz FESKLVJTBJPYSB-RKDXNWHRSA-N 1 2 228.317 0.879 20 30 BCEDLO C[C@H](C(=O)OCC#N)[NH+]1CCSCC1 ZINC000759809323 585380807 /nfs/dbraw/zinc/38/08/07/585380807.db2.gz ILIRCAKNERBNMH-MRVPVSSYSA-N 1 2 214.290 0.490 20 30 BCEDLO Cn1cc[nH+]c1CN=Nc1ncc(F)cn1 ZINC000760253185 585387811 /nfs/dbraw/zinc/38/78/11/585387811.db2.gz AGLZAPLVYZZJPT-UHFFFAOYSA-N 1 2 220.211 0.795 20 30 BCEDLO C#CC[NH+](CC#C)CC[C@@H]1CCS(=O)(=O)C1 ZINC000760843262 585398850 /nfs/dbraw/zinc/39/88/50/585398850.db2.gz MOOWRYYHILIECG-GFCCVEGCSA-N 1 2 239.340 0.380 20 30 BCEDLO C#CCC[N@@H+](C)Cc1nnc2n1CCC2 ZINC000760843838 585399319 /nfs/dbraw/zinc/39/93/19/585399319.db2.gz MWRASIQXLRIORH-UHFFFAOYSA-N 1 2 204.277 0.679 20 30 BCEDLO C#CCC[N@H+](C)Cc1nnc2n1CCC2 ZINC000760843838 585399320 /nfs/dbraw/zinc/39/93/20/585399320.db2.gz MWRASIQXLRIORH-UHFFFAOYSA-N 1 2 204.277 0.679 20 30 BCEDLO N#CCNC(=O)C[N@H+]1CC[C@H](C(F)(F)F)C1 ZINC000761043167 585404209 /nfs/dbraw/zinc/40/42/09/585404209.db2.gz AMZYYRMDQQKHFT-ZETCQYMHSA-N 1 2 235.209 0.510 20 30 BCEDLO N#CCNC(=O)C[N@@H+]1CC[C@H](C(F)(F)F)C1 ZINC000761043167 585404210 /nfs/dbraw/zinc/40/42/10/585404210.db2.gz AMZYYRMDQQKHFT-ZETCQYMHSA-N 1 2 235.209 0.510 20 30 BCEDLO N#CCCNC(=O)C[N@H+]1CC[C@@H](C(F)(F)F)C1 ZINC000761051118 585404282 /nfs/dbraw/zinc/40/42/82/585404282.db2.gz UFLAFLACHKVZNE-MRVPVSSYSA-N 1 2 249.236 0.900 20 30 BCEDLO N#CCCNC(=O)C[N@@H+]1CC[C@@H](C(F)(F)F)C1 ZINC000761051118 585404283 /nfs/dbraw/zinc/40/42/83/585404283.db2.gz UFLAFLACHKVZNE-MRVPVSSYSA-N 1 2 249.236 0.900 20 30 BCEDLO CC[C@@]1(C)COCC[N@@H+]1CC(=O)NCCC#N ZINC000761110252 585410163 /nfs/dbraw/zinc/41/01/63/585410163.db2.gz NCRIJKCEMWJNDE-LBPRGKRZSA-N 1 2 239.319 0.517 20 30 BCEDLO CC[C@@]1(C)COCC[N@H+]1CC(=O)NCCC#N ZINC000761110252 585410164 /nfs/dbraw/zinc/41/01/64/585410164.db2.gz NCRIJKCEMWJNDE-LBPRGKRZSA-N 1 2 239.319 0.517 20 30 BCEDLO N#CCCNC(=O)C[N@@H+]1CCOC[C@@H]1C1CC1 ZINC000761121349 585410597 /nfs/dbraw/zinc/41/05/97/585410597.db2.gz FVELRONMJBOCAC-LLVKDONJSA-N 1 2 237.303 0.127 20 30 BCEDLO N#CCCNC(=O)C[N@H+]1CCOC[C@@H]1C1CC1 ZINC000761121349 585410598 /nfs/dbraw/zinc/41/05/98/585410598.db2.gz FVELRONMJBOCAC-LLVKDONJSA-N 1 2 237.303 0.127 20 30 BCEDLO N#CCCNC(=O)C[NH+]1CC2(C1)CC(F)(F)C2 ZINC000761115719 585410656 /nfs/dbraw/zinc/41/06/56/585410656.db2.gz WMMHVUAVWGKFDA-UHFFFAOYSA-N 1 2 243.257 0.747 20 30 BCEDLO Cc1cc(=O)nc(NN=C2C[C@@H](C)[N@@H+](C)C2)[nH]1 ZINC000761791478 585418497 /nfs/dbraw/zinc/41/84/97/585418497.db2.gz HKOUFTSRKBOWLO-MRVPVSSYSA-N 1 2 235.291 0.983 20 30 BCEDLO Cc1cc(=O)nc(NN=C2C[C@@H](C)[N@H+](C)C2)[nH]1 ZINC000761791478 585418498 /nfs/dbraw/zinc/41/84/98/585418498.db2.gz HKOUFTSRKBOWLO-MRVPVSSYSA-N 1 2 235.291 0.983 20 30 BCEDLO C[C@@H](C#N)NC(=O)c1cccc2[nH+]ccn21 ZINC000762455160 585432469 /nfs/dbraw/zinc/43/24/69/585432469.db2.gz PQYGHSYXNYUELM-QMMMGPOBSA-N 1 2 214.228 0.976 20 30 BCEDLO CON=C(N)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000762725816 585436484 /nfs/dbraw/zinc/43/64/84/585436484.db2.gz QLXWSVBQUKCBDW-UHFFFAOYSA-N 1 2 249.314 0.786 20 30 BCEDLO COCC#CC[N@@H+]1CC[C@@](F)(C(=O)OC)C1 ZINC000762925960 585439605 /nfs/dbraw/zinc/43/96/05/585439605.db2.gz LBNMZNDENIWKNA-NSHDSACASA-N 1 2 229.251 0.223 20 30 BCEDLO COCC#CC[N@H+]1CC[C@@](F)(C(=O)OC)C1 ZINC000762925960 585439606 /nfs/dbraw/zinc/43/96/06/585439606.db2.gz LBNMZNDENIWKNA-NSHDSACASA-N 1 2 229.251 0.223 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NC1=NO[C@H](C)C1 ZINC000765378383 585484901 /nfs/dbraw/zinc/48/49/01/585484901.db2.gz BTJKYIVWHNNETO-ZJUUUORDSA-N 1 2 235.287 0.323 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NC1=NO[C@H](C)C1 ZINC000765378383 585484902 /nfs/dbraw/zinc/48/49/02/585484902.db2.gz BTJKYIVWHNNETO-ZJUUUORDSA-N 1 2 235.287 0.323 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)CN1C[C@@]2(CCOC2)CC1=O ZINC000766665273 585504775 /nfs/dbraw/zinc/50/47/75/585504775.db2.gz XCFIQPZDSWIZBV-DGCLKSJQSA-N 1 2 236.315 0.536 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)CN1C[C@@]2(CCOC2)CC1=O ZINC000766665273 585504776 /nfs/dbraw/zinc/50/47/76/585504776.db2.gz XCFIQPZDSWIZBV-DGCLKSJQSA-N 1 2 236.315 0.536 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NCC(=O)CC ZINC000768366658 585537161 /nfs/dbraw/zinc/53/71/61/585537161.db2.gz BWLIEVKCKKNYOW-NSHDSACASA-N 1 2 222.288 0.179 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NCC(=O)CC ZINC000768366658 585537162 /nfs/dbraw/zinc/53/71/62/585537162.db2.gz BWLIEVKCKKNYOW-NSHDSACASA-N 1 2 222.288 0.179 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NCc1ncccn1 ZINC000770063863 585570454 /nfs/dbraw/zinc/57/04/54/585570454.db2.gz YVLAWPJTYNJEJQ-NSHDSACASA-N 1 2 244.298 0.190 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NCc1ncccn1 ZINC000770063863 585570455 /nfs/dbraw/zinc/57/04/55/585570455.db2.gz YVLAWPJTYNJEJQ-NSHDSACASA-N 1 2 244.298 0.190 20 30 BCEDLO CN(CC#N)C(=O)c1cccc2[nH+]ccn21 ZINC000770415622 585573743 /nfs/dbraw/zinc/57/37/43/585573743.db2.gz UHPBDMRVOSZFHU-UHFFFAOYSA-N 1 2 214.228 0.930 20 30 BCEDLO Cc1ccc2[nH+]cc(C=NN3CN=NC3=O)n2c1 ZINC000770621760 585577802 /nfs/dbraw/zinc/57/78/02/585577802.db2.gz KIDZWQJBDFDVFO-UHFFFAOYSA-N 1 2 242.242 0.822 20 30 BCEDLO Cn1nnnc1CC/[NH+]=C/c1cccc(O)c1O ZINC000771521620 585595500 /nfs/dbraw/zinc/59/55/00/585595500.db2.gz ULBKSONUQODWND-KPKJPENVSA-N 1 2 247.258 0.283 20 30 BCEDLO C=CC[N@@H+](CN1C(=O)C(=O)N(C)C1=O)C1CC1 ZINC000771638666 585598157 /nfs/dbraw/zinc/59/81/57/585598157.db2.gz DHURMVZMXNUASY-UHFFFAOYSA-N 1 2 237.259 0.015 20 30 BCEDLO C=CC[N@H+](CN1C(=O)C(=O)N(C)C1=O)C1CC1 ZINC000771638666 585598158 /nfs/dbraw/zinc/59/81/58/585598158.db2.gz DHURMVZMXNUASY-UHFFFAOYSA-N 1 2 237.259 0.015 20 30 BCEDLO C=CCOCC(=O)OCCn1cc[nH+]c1 ZINC000771948593 585605308 /nfs/dbraw/zinc/60/53/08/585605308.db2.gz FNGNPDZKVXMDEH-UHFFFAOYSA-N 1 2 210.233 0.629 20 30 BCEDLO N#Cc1c[nH]c(C(=O)OCCn2cc[nH+]c2)c1 ZINC000771983819 585606180 /nfs/dbraw/zinc/60/61/80/585606180.db2.gz NHHLYFAPKMABCP-UHFFFAOYSA-N 1 2 230.227 0.940 20 30 BCEDLO CC[N@@H+]1CCO[C@H](C(=O)OCC2(C#N)CC2)C1 ZINC000805477074 585630940 /nfs/dbraw/zinc/63/09/40/585630940.db2.gz FSKIDNZRNDBBFN-JTQLQIEISA-N 1 2 238.287 0.554 20 30 BCEDLO CC[N@H+]1CCO[C@H](C(=O)OCC2(C#N)CC2)C1 ZINC000805477074 585630941 /nfs/dbraw/zinc/63/09/41/585630941.db2.gz FSKIDNZRNDBBFN-JTQLQIEISA-N 1 2 238.287 0.554 20 30 BCEDLO Cc1ccc(CCC=NN2CC(=O)NC2=O)c[nH+]1 ZINC000774354555 585656797 /nfs/dbraw/zinc/65/67/97/585656797.db2.gz YWHCLTIPNMLXHG-UHFFFAOYSA-N 1 2 246.270 0.860 20 30 BCEDLO C#C[C@H](C)NC(=O)c1ccc(-n2cc[nH+]c2)nn1 ZINC000775385276 585676933 /nfs/dbraw/zinc/67/69/33/585676933.db2.gz CJDFLEQTALKGKU-VIFPVBQESA-N 1 2 241.254 0.414 20 30 BCEDLO C#C[C@H](C)NC(=O)[C@@H]1CCn2cc[nH+]c2C1 ZINC000775384479 585677029 /nfs/dbraw/zinc/67/70/29/585677029.db2.gz YCNJZECZWMZOMP-VHSXEESVSA-N 1 2 217.272 0.583 20 30 BCEDLO COc1cccc(/C=[NH+]\Cc2nnn(C)n2)c1O ZINC000775742524 585683743 /nfs/dbraw/zinc/68/37/43/585683743.db2.gz XPNZEQMFQLWQQG-SDQBBNPISA-N 1 2 247.258 0.543 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1nnc(CC)[nH]1)[C@@H]1CCCO1 ZINC000775790607 585684814 /nfs/dbraw/zinc/68/48/14/585684814.db2.gz QIZYKWXLKMWLIN-ZJUUUORDSA-N 1 2 234.303 0.638 20 30 BCEDLO C=C(Cl)CNC(=O)Cc1c[nH+]cn1C ZINC000776658879 585702913 /nfs/dbraw/zinc/70/29/13/585702913.db2.gz YOVNYAKRZZBTLJ-UHFFFAOYSA-N 1 2 213.668 0.831 20 30 BCEDLO C=CC[N@@H+](C)CN1C[C@H](c2cncn2C)CC1=O ZINC000777544135 585714937 /nfs/dbraw/zinc/71/49/37/585714937.db2.gz DZNWKTLIIMYWSH-LLVKDONJSA-N 1 2 248.330 0.811 20 30 BCEDLO C=CC[N@H+](C)CN1C[C@H](c2cncn2C)CC1=O ZINC000777544135 585714938 /nfs/dbraw/zinc/71/49/38/585714938.db2.gz DZNWKTLIIMYWSH-LLVKDONJSA-N 1 2 248.330 0.811 20 30 BCEDLO C#C[C@@H](C)NC(=O)N[C@@H]1CCn2cc[nH+]c2C1 ZINC000777637132 585717554 /nfs/dbraw/zinc/71/75/54/585717554.db2.gz GPUFHHZYYBSTPK-NXEZZACHSA-N 1 2 232.287 0.519 20 30 BCEDLO Cc1[nH]c[nH+]c1C=NN1CCCNC1=O ZINC000777898546 585723138 /nfs/dbraw/zinc/72/31/38/585723138.db2.gz PEPHGAINAFZRNA-UHFFFAOYSA-N 1 2 207.237 0.467 20 30 BCEDLO CC(C)[C@H]1C[N@H+](CC(=O)NCCC#N)CCO1 ZINC000778244058 585729260 /nfs/dbraw/zinc/72/92/60/585729260.db2.gz WKQWYMOKISVQJE-LLVKDONJSA-N 1 2 239.319 0.373 20 30 BCEDLO CC(C)[C@H]1C[N@@H+](CC(=O)NCCC#N)CCO1 ZINC000778244058 585729261 /nfs/dbraw/zinc/72/92/61/585729261.db2.gz WKQWYMOKISVQJE-LLVKDONJSA-N 1 2 239.319 0.373 20 30 BCEDLO C#CCOCCC(=O)N[C@@H]1CCn2cc[nH+]c2C1 ZINC000779095778 585745119 /nfs/dbraw/zinc/74/51/19/585745119.db2.gz MQBJMIIVVNCXLN-LLVKDONJSA-N 1 2 247.298 0.354 20 30 BCEDLO C#CC[NH+]1CCN(c2cc(COC)ncn2)CC1 ZINC000782138048 585808446 /nfs/dbraw/zinc/80/84/46/585808446.db2.gz YFHQEFJGOYTPMQ-UHFFFAOYSA-N 1 2 246.314 0.378 20 30 BCEDLO CC(C)[C@@H](C(=O)NO)[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000782173097 585809657 /nfs/dbraw/zinc/80/96/57/585809657.db2.gz JUFRTSOQBDADPR-AEJSXWLSSA-N 1 2 230.308 0.626 20 30 BCEDLO CC(C)[C@@H](C(=O)NO)[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000782173097 585809658 /nfs/dbraw/zinc/80/96/58/585809658.db2.gz JUFRTSOQBDADPR-AEJSXWLSSA-N 1 2 230.308 0.626 20 30 BCEDLO COC[C@@H](C#N)OC(=O)[C@@H]1CCCC[N@@H+]1C ZINC000785330420 585872504 /nfs/dbraw/zinc/87/25/04/585872504.db2.gz AXCPLOGPXRSZSF-ZJUUUORDSA-N 1 2 226.276 0.552 20 30 BCEDLO COC[C@@H](C#N)OC(=O)[C@@H]1CCCC[N@H+]1C ZINC000785330420 585872505 /nfs/dbraw/zinc/87/25/05/585872505.db2.gz AXCPLOGPXRSZSF-ZJUUUORDSA-N 1 2 226.276 0.552 20 30 BCEDLO CC[N@@H+]1CCCC[C@H]1C(=O)O[C@H](C#N)COC ZINC000785332073 585872812 /nfs/dbraw/zinc/87/28/12/585872812.db2.gz IEANXTCDUYCXRL-MNOVXSKESA-N 1 2 240.303 0.943 20 30 BCEDLO CC[N@H+]1CCCC[C@H]1C(=O)O[C@H](C#N)COC ZINC000785332073 585872813 /nfs/dbraw/zinc/87/28/13/585872813.db2.gz IEANXTCDUYCXRL-MNOVXSKESA-N 1 2 240.303 0.943 20 30 BCEDLO COC[C@@H](C#N)OC(=O)[C@H]1CCCC[N@@H+]1C ZINC000785330413 585872860 /nfs/dbraw/zinc/87/28/60/585872860.db2.gz AXCPLOGPXRSZSF-NXEZZACHSA-N 1 2 226.276 0.552 20 30 BCEDLO COC[C@@H](C#N)OC(=O)[C@H]1CCCC[N@H+]1C ZINC000785330413 585872861 /nfs/dbraw/zinc/87/28/61/585872861.db2.gz AXCPLOGPXRSZSF-NXEZZACHSA-N 1 2 226.276 0.552 20 30 BCEDLO CC[C@@]1(C)C[N@H+](CC(=O)NCCC#N)CCO1 ZINC000785495381 585874442 /nfs/dbraw/zinc/87/44/42/585874442.db2.gz OAIWHHAMMQEQTB-LBPRGKRZSA-N 1 2 239.319 0.517 20 30 BCEDLO CC[C@@]1(C)C[N@@H+](CC(=O)NCCC#N)CCO1 ZINC000785495381 585874443 /nfs/dbraw/zinc/87/44/43/585874443.db2.gz OAIWHHAMMQEQTB-LBPRGKRZSA-N 1 2 239.319 0.517 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N1CC[C@](F)(C#N)C1 ZINC000786232709 585889021 /nfs/dbraw/zinc/88/90/21/585889021.db2.gz HOKLLVBTYIVCDR-AAEUAGOBSA-N 1 2 249.289 0.548 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N1CC[C@](F)(C#N)C1 ZINC000786232709 585889022 /nfs/dbraw/zinc/88/90/22/585889022.db2.gz HOKLLVBTYIVCDR-AAEUAGOBSA-N 1 2 249.289 0.548 20 30 BCEDLO CCN1OC[C@H]([NH+]2CCC(C#N)CC2)C1=O ZINC000788476383 585925383 /nfs/dbraw/zinc/92/53/83/585925383.db2.gz NIKAWCBOYLIKBQ-JTQLQIEISA-N 1 2 223.276 0.384 20 30 BCEDLO C#CC(=O)N1CC[C@@H](Oc2cc[nH+]cc2)C1 ZINC000790155945 585958654 /nfs/dbraw/zinc/95/86/54/585958654.db2.gz WKVDBBUVHZYMHH-LLVKDONJSA-N 1 2 216.240 0.695 20 30 BCEDLO C=C(CO)C(=O)N[C@@H]1CCN(c2cccc[nH+]2)C1 ZINC000791389238 585979923 /nfs/dbraw/zinc/97/99/23/585979923.db2.gz IVLGDXPHUVHDLE-LLVKDONJSA-N 1 2 247.298 0.325 20 30 BCEDLO C=C(C)[C@@H](CO)[NH2+][C@@H](C)c1nnnn1C1CC1 ZINC000792476910 586000803 /nfs/dbraw/zinc/00/08/03/586000803.db2.gz TVJLBJQGXHLJHH-WCBMZHEXSA-N 1 2 237.307 0.596 20 30 BCEDLO COCC#CC[NH2+][C@@H](C)c1nnnn1C1CC1 ZINC000792473981 586000856 /nfs/dbraw/zinc/00/08/56/586000856.db2.gz HHNVVDRZCKMDNF-VIFPVBQESA-N 1 2 235.291 0.308 20 30 BCEDLO C#CCCCNC(=O)CCc1c[nH+]c[nH]1 ZINC000793577826 586023386 /nfs/dbraw/zinc/02/33/86/586023386.db2.gz DUUKZSHSIQZIAM-UHFFFAOYSA-N 1 2 205.261 0.872 20 30 BCEDLO C#CCCCNC(=O)CCc1c[nH]c[nH+]1 ZINC000793577826 586023387 /nfs/dbraw/zinc/02/33/87/586023387.db2.gz DUUKZSHSIQZIAM-UHFFFAOYSA-N 1 2 205.261 0.872 20 30 BCEDLO C#CC(C)(C)[N@H+](C)CC(=O)Nc1ccon1 ZINC000794578680 586044914 /nfs/dbraw/zinc/04/49/14/586044914.db2.gz HJCJTJVNSYKZAM-UHFFFAOYSA-N 1 2 221.260 0.957 20 30 BCEDLO C#CC(C)(C)[N@@H+](C)CC(=O)Nc1ccon1 ZINC000794578680 586044915 /nfs/dbraw/zinc/04/49/15/586044915.db2.gz HJCJTJVNSYKZAM-UHFFFAOYSA-N 1 2 221.260 0.957 20 30 BCEDLO C=CC[N@@H+](CCC#N)CCC(=O)N(C)OC ZINC000794735801 586047798 /nfs/dbraw/zinc/04/77/98/586047798.db2.gz STSPCBFEMBOMSI-UHFFFAOYSA-N 1 2 225.292 0.798 20 30 BCEDLO C=CC[N@H+](CCC#N)CCC(=O)N(C)OC ZINC000794735801 586047799 /nfs/dbraw/zinc/04/77/99/586047799.db2.gz STSPCBFEMBOMSI-UHFFFAOYSA-N 1 2 225.292 0.798 20 30 BCEDLO Cn1cc[nH+]c1CN=Nc1cncnc1 ZINC000794978190 586060772 /nfs/dbraw/zinc/06/07/72/586060772.db2.gz BYWFTURERGTMKQ-UHFFFAOYSA-N 1 2 202.221 0.656 20 30 BCEDLO COCC#CC[N@H+](C)[C@H]1CC(C)(C)OC1=O ZINC000795709861 586091539 /nfs/dbraw/zinc/09/15/39/586091539.db2.gz KTTZGGDIJVMYKZ-JTQLQIEISA-N 1 2 225.288 0.662 20 30 BCEDLO COCC#CC[N@@H+](C)[C@H]1CC(C)(C)OC1=O ZINC000795709861 586091540 /nfs/dbraw/zinc/09/15/40/586091540.db2.gz KTTZGGDIJVMYKZ-JTQLQIEISA-N 1 2 225.288 0.662 20 30 BCEDLO C[C@H](C#N)OCC[N@H+](C)[C@@H]1CC(C)(C)OC1=O ZINC000795715349 586091586 /nfs/dbraw/zinc/09/15/86/586091586.db2.gz CEGVZELKYGEJAH-NXEZZACHSA-N 1 2 240.303 0.941 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+](C)[C@@H]1CC(C)(C)OC1=O ZINC000795715349 586091587 /nfs/dbraw/zinc/09/15/87/586091587.db2.gz CEGVZELKYGEJAH-NXEZZACHSA-N 1 2 240.303 0.941 20 30 BCEDLO CO[C@@H](C)C[N@H+](C)Cn1ccc(C)c(C#N)c1=O ZINC000795745543 586091705 /nfs/dbraw/zinc/09/17/05/586091705.db2.gz CPEQWJRMYDFMQW-NSHDSACASA-N 1 2 249.314 0.953 20 30 BCEDLO CO[C@@H](C)C[N@@H+](C)Cn1ccc(C)c(C#N)c1=O ZINC000795745543 586091706 /nfs/dbraw/zinc/09/17/06/586091706.db2.gz CPEQWJRMYDFMQW-NSHDSACASA-N 1 2 249.314 0.953 20 30 BCEDLO CO[C@@H](C)C[N@H+](C)Cn1cccc(C#N)c1=O ZINC000795751784 586091797 /nfs/dbraw/zinc/09/17/97/586091797.db2.gz ZJUYZHTXAUHWKG-JTQLQIEISA-N 1 2 235.287 0.644 20 30 BCEDLO CO[C@@H](C)C[N@@H+](C)Cn1cccc(C#N)c1=O ZINC000795751784 586091798 /nfs/dbraw/zinc/09/17/98/586091798.db2.gz ZJUYZHTXAUHWKG-JTQLQIEISA-N 1 2 235.287 0.644 20 30 BCEDLO C[S@@](=O)CC[N@H+](CCC#N)CC1CC1 ZINC000798198352 586140202 /nfs/dbraw/zinc/14/02/02/586140202.db2.gz XXJWTKHTULCWOK-CQSZACIVSA-N 1 2 214.334 0.991 20 30 BCEDLO C[S@@](=O)CC[N@@H+](CCC#N)CC1CC1 ZINC000798198352 586140203 /nfs/dbraw/zinc/14/02/03/586140203.db2.gz XXJWTKHTULCWOK-CQSZACIVSA-N 1 2 214.334 0.991 20 30 BCEDLO C[S@](=O)CC[N@H+](CCC#N)CC1CC1 ZINC000798198348 586140389 /nfs/dbraw/zinc/14/03/89/586140389.db2.gz XXJWTKHTULCWOK-AWEZNQCLSA-N 1 2 214.334 0.991 20 30 BCEDLO C=CCN1CC[C@H]([N@H+]2CCN(C)[C@@H](C)C2)C1=O ZINC000799148437 586161741 /nfs/dbraw/zinc/16/17/41/586161741.db2.gz SMQGPNJFCCVCBN-RYUDHWBXSA-N 1 2 237.347 0.409 20 30 BCEDLO C=CCN1CC[C@H]([N@@H+]2CCN(C)[C@@H](C)C2)C1=O ZINC000799148437 586161742 /nfs/dbraw/zinc/16/17/42/586161742.db2.gz SMQGPNJFCCVCBN-RYUDHWBXSA-N 1 2 237.347 0.409 20 30 BCEDLO CC(=NN[C@@H]1CCOC1)c1cn(C)c(C)[nH+]1 ZINC000800816816 586233182 /nfs/dbraw/zinc/23/31/82/586233182.db2.gz DORMDKJGWCDRBE-SNVBAGLBSA-N 1 2 222.292 0.831 20 30 BCEDLO CCOC(=O)[C@H](C)[N@@H+](C)CCO[C@@H](C)C#N ZINC000801932824 586278904 /nfs/dbraw/zinc/27/89/04/586278904.db2.gz YYMSELHNOLELHK-UWVGGRQHSA-N 1 2 228.292 0.798 20 30 BCEDLO CCOC(=O)[C@H](C)[N@H+](C)CCO[C@@H](C)C#N ZINC000801932824 586278902 /nfs/dbraw/zinc/27/89/02/586278902.db2.gz YYMSELHNOLELHK-UWVGGRQHSA-N 1 2 228.292 0.798 20 30 BCEDLO CCS(=O)(=O)CC[N@H+](C)CCO[C@@H](C)C#N ZINC000801935813 586279633 /nfs/dbraw/zinc/27/96/33/586279633.db2.gz GIEWOORQOHLENH-JTQLQIEISA-N 1 2 248.348 0.282 20 30 BCEDLO CCS(=O)(=O)CC[N@@H+](C)CCO[C@@H](C)C#N ZINC000801935813 586279635 /nfs/dbraw/zinc/27/96/35/586279635.db2.gz GIEWOORQOHLENH-JTQLQIEISA-N 1 2 248.348 0.282 20 30 BCEDLO COC(=O)[C@@](C)([NH2+]CCO[C@@H](C)C#N)C1CC1 ZINC000801940877 586280447 /nfs/dbraw/zinc/28/04/47/586280447.db2.gz SMLWNBYPRVWJBT-CABZTGNLSA-N 1 2 240.303 0.846 20 30 BCEDLO CC(C)N1CC[N@H+](CCO[C@H](C)C#N)CC1=O ZINC000801940200 586280534 /nfs/dbraw/zinc/28/05/34/586280534.db2.gz YWIZOPKBOBAKMD-LLVKDONJSA-N 1 2 239.319 0.468 20 30 BCEDLO CC(C)N1CC[N@@H+](CCO[C@H](C)C#N)CC1=O ZINC000801940200 586280535 /nfs/dbraw/zinc/28/05/35/586280535.db2.gz YWIZOPKBOBAKMD-LLVKDONJSA-N 1 2 239.319 0.468 20 30 BCEDLO C[C@@H](C#N)OCC[N@@H+]1CCN(C)C(=O)[C@@H]1C ZINC000801943929 586281875 /nfs/dbraw/zinc/28/18/75/586281875.db2.gz BORLLQLIEQRMFC-UWVGGRQHSA-N 1 2 225.292 0.078 20 30 BCEDLO C[C@@H](C#N)OCC[N@H+]1CCN(C)C(=O)[C@@H]1C ZINC000801943929 586281877 /nfs/dbraw/zinc/28/18/77/586281877.db2.gz BORLLQLIEQRMFC-UWVGGRQHSA-N 1 2 225.292 0.078 20 30 BCEDLO N#CCSCC(=O)O[C@@H]1CC[N@@H+](CCF)C1 ZINC000802240065 586299029 /nfs/dbraw/zinc/29/90/29/586299029.db2.gz ZNRPFUQXXDAFBQ-SECBINFHSA-N 1 2 246.307 0.830 20 30 BCEDLO N#CCSCC(=O)O[C@@H]1CC[N@H+](CCF)C1 ZINC000802240065 586299032 /nfs/dbraw/zinc/29/90/32/586299032.db2.gz ZNRPFUQXXDAFBQ-SECBINFHSA-N 1 2 246.307 0.830 20 30 BCEDLO C=CCOCC(=O)OC1C[NH+](CCOCC)C1 ZINC000802773977 586313357 /nfs/dbraw/zinc/31/33/57/586313357.db2.gz OOMCQKOMGHVIKK-UHFFFAOYSA-N 1 2 243.303 0.453 20 30 BCEDLO C=CCN1CCN(C[N@@H+](C)[C@@H]2CCOC2)C1=O ZINC000839995934 586337568 /nfs/dbraw/zinc/33/75/68/586337568.db2.gz XLBZYWPTSVLWIT-LLVKDONJSA-N 1 2 239.319 0.588 20 30 BCEDLO C=CCN1CCN(C[N@H+](C)[C@@H]2CCOC2)C1=O ZINC000839995934 586337570 /nfs/dbraw/zinc/33/75/70/586337570.db2.gz XLBZYWPTSVLWIT-LLVKDONJSA-N 1 2 239.319 0.588 20 30 BCEDLO O=C(NO)[C@H]1COCC[N@@H+]1C1CCCC1 ZINC000806397631 586411707 /nfs/dbraw/zinc/41/17/07/586411707.db2.gz XBAFHFMMEFCWPF-SECBINFHSA-N 1 2 214.265 0.135 20 30 BCEDLO O=C(NO)[C@H]1COCC[N@H+]1C1CCCC1 ZINC000806397631 586411708 /nfs/dbraw/zinc/41/17/08/586411708.db2.gz XBAFHFMMEFCWPF-SECBINFHSA-N 1 2 214.265 0.135 20 30 BCEDLO N#Cc1cnn(C(=O)CCc2c[nH+]c[nH]2)c1N ZINC000806593233 586415406 /nfs/dbraw/zinc/41/54/06/586415406.db2.gz BIBOCJJMZWHYKX-UHFFFAOYSA-N 1 2 230.231 0.333 20 30 BCEDLO N#Cc1cnn(C(=O)CCc2c[nH]c[nH+]2)c1N ZINC000806593233 586415408 /nfs/dbraw/zinc/41/54/08/586415408.db2.gz BIBOCJJMZWHYKX-UHFFFAOYSA-N 1 2 230.231 0.333 20 30 BCEDLO C#Cc1cncc(C(=O)NCc2c[nH+]c[nH]2)c1 ZINC000806897398 586420466 /nfs/dbraw/zinc/42/04/66/586420466.db2.gz JNVJXDWCFRXYGO-UHFFFAOYSA-N 1 2 226.239 0.716 20 30 BCEDLO C#Cc1cncc(C(=O)NCc2c[nH]c[nH+]2)c1 ZINC000806897398 586420468 /nfs/dbraw/zinc/42/04/68/586420468.db2.gz JNVJXDWCFRXYGO-UHFFFAOYSA-N 1 2 226.239 0.716 20 30 BCEDLO C#C[C@H](NC(=O)Cc1c[nH+]cn1C)[C@H]1CCCO1 ZINC000807273421 586431481 /nfs/dbraw/zinc/43/14/81/586431481.db2.gz SLHIKFLFCZKKLE-NWDGAFQWSA-N 1 2 247.298 0.260 20 30 BCEDLO COc1cc(C)[nH+]c(CN=Nc2nc[nH]n2)c1 ZINC000807997026 586456229 /nfs/dbraw/zinc/45/62/29/586456229.db2.gz PYQQCVRDLIMOCR-UHFFFAOYSA-N 1 2 232.247 0.963 20 30 BCEDLO CC(C)C[C@@H]1C(=O)NCC[N@H+]1C[C@H](O)CC#N ZINC000809579573 586508470 /nfs/dbraw/zinc/50/84/70/586508470.db2.gz ZZKNQCDSDIHNKB-GHMZBOCLSA-N 1 2 239.319 0.107 20 30 BCEDLO CC(C)C[C@@H]1C(=O)NCC[N@@H+]1C[C@H](O)CC#N ZINC000809579573 586508472 /nfs/dbraw/zinc/50/84/72/586508472.db2.gz ZZKNQCDSDIHNKB-GHMZBOCLSA-N 1 2 239.319 0.107 20 30 BCEDLO C=C(C)CNC(=S)NCc1c[nH+]cn1C ZINC000811701272 586565972 /nfs/dbraw/zinc/56/59/72/586565972.db2.gz LRULKLCOMRWKJO-UHFFFAOYSA-N 1 2 224.333 0.960 20 30 BCEDLO C#CCNC(=O)C[N@@H+](C)CC(C)(C)C#N ZINC000814669303 586628391 /nfs/dbraw/zinc/62/83/91/586628391.db2.gz QJNUKIYIQONXPQ-UHFFFAOYSA-N 1 2 207.277 0.217 20 30 BCEDLO C#CCNC(=O)C[N@H+](C)CC(C)(C)C#N ZINC000814669303 586628393 /nfs/dbraw/zinc/62/83/93/586628393.db2.gz QJNUKIYIQONXPQ-UHFFFAOYSA-N 1 2 207.277 0.217 20 30 BCEDLO CC(=NNC[C@H](C)O)c1cn(C)c(C)[nH+]1 ZINC000814965938 586661469 /nfs/dbraw/zinc/66/14/69/586661469.db2.gz QBUCSOBXAMZWAW-ZETCQYMHSA-N 1 2 210.281 0.423 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)c2cc(F)c[nH]2)CC1 ZINC000815594829 586688659 /nfs/dbraw/zinc/68/86/59/586688659.db2.gz ZFOWISGHZJRIKQ-UHFFFAOYSA-N 1 2 235.262 0.545 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)/C=C\[C@@H]2CCCO2)CC1 ZINC000819280260 586947810 /nfs/dbraw/zinc/94/78/10/586947810.db2.gz ZQIIHWLCSGXGGA-SZZPACECSA-N 1 2 248.326 0.499 20 30 BCEDLO CC(C)n1c[nH+]cc1C=NN1CC(=O)NC1=O ZINC000819803769 586996179 /nfs/dbraw/zinc/99/61/79/586996179.db2.gz WHJYEPXIWILXCG-UHFFFAOYSA-N 1 2 235.247 0.350 20 30 BCEDLO C#CCOCCNc1cc(C)[nH+]cc1C#N ZINC000819924308 586999928 /nfs/dbraw/zinc/99/99/28/586999928.db2.gz LUPXDVMCYQLLCY-UHFFFAOYSA-N 1 2 215.256 0.745 20 30 BCEDLO C#CCCCOc1ccc[nH+]c1N(C)CC(N)=O ZINC000820629490 587060245 /nfs/dbraw/zinc/06/02/45/587060245.db2.gz LFAWLKPOKZGWAQ-UHFFFAOYSA-N 1 2 247.298 0.795 20 30 BCEDLO C#C[C@@H](C)NC(=O)Cc1[nH]cc(CC)[nH+]1 ZINC000822082721 587151836 /nfs/dbraw/zinc/15/18/36/587151836.db2.gz OOMZFDFFGPVYAY-MRVPVSSYSA-N 1 2 205.261 0.653 20 30 BCEDLO CC(C)C#CC(=O)N[C@H](C)C[NH+]1CCOCC1 ZINC000822110021 587153486 /nfs/dbraw/zinc/15/34/86/587153486.db2.gz OXCVMOKMEGXXNU-GFCCVEGCSA-N 1 2 238.331 0.483 20 30 BCEDLO C#CCN(C)C(=O)Cc1[nH]cc(CC)[nH+]1 ZINC000822370344 587164196 /nfs/dbraw/zinc/16/41/96/587164196.db2.gz JVADWDOFZMJKNI-UHFFFAOYSA-N 1 2 205.261 0.606 20 30 BCEDLO CCN(C[C@@H](C)C#N)C(=O)Cc1[nH]cc[nH+]1 ZINC000822417023 587166854 /nfs/dbraw/zinc/16/68/54/587166854.db2.gz DTPRMPXSHUSFKC-VIFPVBQESA-N 1 2 220.276 0.960 20 30 BCEDLO C#CCC[C@H](O)CNC(=O)[C@@H]1C[C@H]1c1c[nH+]c[nH]1 ZINC000822681222 587180709 /nfs/dbraw/zinc/18/07/09/587180709.db2.gz YCJCFEKJGPOTFN-HBNTYKKESA-N 1 2 247.298 0.404 20 30 BCEDLO C#CCC[C@H](O)CNC(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1 ZINC000822681222 587180710 /nfs/dbraw/zinc/18/07/10/587180710.db2.gz YCJCFEKJGPOTFN-HBNTYKKESA-N 1 2 247.298 0.404 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)/C=C/[C@@H]2CCOC2)CC1 ZINC000823304936 587214714 /nfs/dbraw/zinc/21/47/14/587214714.db2.gz DBANTQVIIYMEOH-ITDFMYJTSA-N 1 2 248.326 0.357 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1nn(CC)nc1C)[C@@H]1CCCO1 ZINC000824196012 587259740 /nfs/dbraw/zinc/25/97/40/587259740.db2.gz MTJHVZQUBKPUKW-YPMHNXCESA-N 1 2 248.330 0.877 20 30 BCEDLO CC[C@@](C)(C#N)NC(=O)Cc1[nH]cc[nH+]1 ZINC000824991432 587297620 /nfs/dbraw/zinc/29/76/20/587297620.db2.gz ZNRLRNIHGSVIAC-JTQLQIEISA-N 1 2 206.249 0.761 20 30 BCEDLO C#CC1CCN(C(=O)NCc2[nH+]ccn2C)CC1 ZINC000826045916 587349599 /nfs/dbraw/zinc/34/95/99/587349599.db2.gz CVZPELWADOOXKH-UHFFFAOYSA-N 1 2 246.314 0.975 20 30 BCEDLO N#Cc1cncnc1N[C@@H]1CCn2cc[nH+]c21 ZINC000826114710 587350864 /nfs/dbraw/zinc/35/08/64/587350864.db2.gz SFBHWZDXEWMUAR-SECBINFHSA-N 1 2 226.243 0.524 20 30 BCEDLO C=C[C@H](O)C(=O)NC[C@H]1c2ccccc2C[N@H+]1C ZINC000826696587 587359188 /nfs/dbraw/zinc/35/91/88/587359188.db2.gz ONELNJCDVIQYPT-STQMWFEESA-N 1 2 246.310 0.836 20 30 BCEDLO C=C[C@H](O)C(=O)NC[C@H]1c2ccccc2C[N@@H+]1C ZINC000826696587 587359189 /nfs/dbraw/zinc/35/91/89/587359189.db2.gz ONELNJCDVIQYPT-STQMWFEESA-N 1 2 246.310 0.836 20 30 BCEDLO C#C[C@H]([NH2+]Cc1ccn[nH]1)C1CCOCC1 ZINC000827570615 587389189 /nfs/dbraw/zinc/38/91/89/587389189.db2.gz PDRGGCMMNWULHZ-LBPRGKRZSA-N 1 2 219.288 0.928 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1cnn[nH]1)[C@@H]1CCCO1 ZINC000828954664 587475637 /nfs/dbraw/zinc/47/56/37/587475637.db2.gz WBJTTYHNIALWOB-ZJUUUORDSA-N 1 2 206.249 0.075 20 30 BCEDLO C[C@@H](C#N)C(=O)Nc1cc2n(n1)CC[N@H+](C)C2 ZINC000829447250 587497695 /nfs/dbraw/zinc/49/76/95/587497695.db2.gz ZQZINNVDSLZSOY-QMMMGPOBSA-N 1 2 233.275 0.427 20 30 BCEDLO C[C@@H](C#N)C(=O)Nc1cc2n(n1)CC[N@@H+](C)C2 ZINC000829447250 587497696 /nfs/dbraw/zinc/49/76/96/587497696.db2.gz ZQZINNVDSLZSOY-QMMMGPOBSA-N 1 2 233.275 0.427 20 30 BCEDLO CC(C)CCNC(=O)[C@H](C)O[NH+]=C(N)CCO ZINC000121389107 587531513 /nfs/dbraw/zinc/53/15/13/587531513.db2.gz BPYCEKJUIGNIAU-VIFPVBQESA-N 1 2 245.323 0.208 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1CCOC[C@H]1C1CCC1 ZINC000830242817 587543632 /nfs/dbraw/zinc/54/36/32/587543632.db2.gz CHZNUSLNLFHXNN-LBPRGKRZSA-N 1 2 236.315 0.237 20 30 BCEDLO C#CCNC(=O)C[N@H+]1CCOC[C@H]1C1CCC1 ZINC000830242817 587543633 /nfs/dbraw/zinc/54/36/33/587543633.db2.gz CHZNUSLNLFHXNN-LBPRGKRZSA-N 1 2 236.315 0.237 20 30 BCEDLO C[C@H]1CC(NC(=O)[C@@H]2C[C@H]2c2c[nH+]cn2C)=NO1 ZINC000831399579 587603431 /nfs/dbraw/zinc/60/34/31/587603431.db2.gz OQHAUNMMYKJXPS-DJLDLDEBSA-N 1 2 248.286 0.762 20 30 BCEDLO CC(C)C#CC(=O)NCCc1c[nH+]cn1C ZINC000831983024 587641294 /nfs/dbraw/zinc/64/12/94/587641294.db2.gz KBBQGSGUSCHNIT-UHFFFAOYSA-N 1 2 219.288 0.738 20 30 BCEDLO C#C[C@H](C)NC(=O)[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000832425713 587659545 /nfs/dbraw/zinc/65/95/45/587659545.db2.gz QMEQBBNYJIMJMR-DTWKUNHWSA-N 1 2 217.272 0.653 20 30 BCEDLO C#C[C@H](C)NC(=O)[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000832425713 587659544 /nfs/dbraw/zinc/65/95/44/587659544.db2.gz QMEQBBNYJIMJMR-DTWKUNHWSA-N 1 2 217.272 0.653 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000834552268 587759343 /nfs/dbraw/zinc/75/93/43/587759343.db2.gz HKLWTOGRRLNFCG-VHSXEESVSA-N 1 2 231.299 0.995 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000834552268 587759344 /nfs/dbraw/zinc/75/93/44/587759344.db2.gz HKLWTOGRRLNFCG-VHSXEESVSA-N 1 2 231.299 0.995 20 30 BCEDLO Cn1c[nH+]cc1C=NN[C@@H]1CCOC1(C)C ZINC000835016185 587778346 /nfs/dbraw/zinc/77/83/46/587778346.db2.gz DLAJWRXDGIFQLC-SNVBAGLBSA-N 1 2 222.292 0.911 20 30 BCEDLO C#CCO[C@@H](C)C(=O)O[C@@H]1CC[N@H+](CCF)C1 ZINC000835370910 587798735 /nfs/dbraw/zinc/79/87/35/587798735.db2.gz KYJUXTODEIQNHG-WDEREUQCSA-N 1 2 243.278 0.612 20 30 BCEDLO C#CCO[C@@H](C)C(=O)O[C@@H]1CC[N@@H+](CCF)C1 ZINC000835370910 587798736 /nfs/dbraw/zinc/79/87/36/587798736.db2.gz KYJUXTODEIQNHG-WDEREUQCSA-N 1 2 243.278 0.612 20 30 BCEDLO C=CCONC(=O)[C@H](C)C[NH+]1CCOCC1 ZINC000837048617 587851774 /nfs/dbraw/zinc/85/17/74/587851774.db2.gz VJEWMCWYLGDDHB-SNVBAGLBSA-N 1 2 228.292 0.189 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N[C@@H]1CCC[C@H]1O ZINC000837274861 587862949 /nfs/dbraw/zinc/86/29/49/587862949.db2.gz VEMQWRNIXNTYEI-GRYCIOLGSA-N 1 2 236.315 0.114 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N[C@@H]1CCC[C@H]1O ZINC000837274861 587862951 /nfs/dbraw/zinc/86/29/51/587862951.db2.gz VEMQWRNIXNTYEI-GRYCIOLGSA-N 1 2 236.315 0.114 20 30 BCEDLO CC(C)(C)C#CC(=O)NCC[NH+]1CCOCC1 ZINC000837308312 587865111 /nfs/dbraw/zinc/86/51/11/587865111.db2.gz HWWBREXSHSTTGO-UHFFFAOYSA-N 1 2 238.331 0.484 20 30 BCEDLO CC#CC(=O)N(C)C(C)(C)C[NH+]1CCOCC1 ZINC000840567682 587911827 /nfs/dbraw/zinc/91/18/27/587911827.db2.gz AUYLQYROBWVXOI-UHFFFAOYSA-N 1 2 238.331 0.579 20 30 BCEDLO CC(C)OCCON=Cc1c[nH+]c(N)nc1N ZINC000842532562 588034870 /nfs/dbraw/zinc/03/48/70/588034870.db2.gz BLFAUFXQCPWFHI-UHFFFAOYSA-N 1 2 239.279 0.417 20 30 BCEDLO CCN(CCO)N=Cc1c[nH+]cn1CC ZINC000842538794 588037111 /nfs/dbraw/zinc/03/71/11/588037111.db2.gz OVZLZOLUDFNQPP-UHFFFAOYSA-N 1 2 210.281 0.551 20 30 BCEDLO N#CCC[NH2+][C@@H]1COc2ccccc2[C@@H]1O ZINC000843118453 588082657 /nfs/dbraw/zinc/08/26/57/588082657.db2.gz ZFFMBQSDADDYHD-PWSUYJOCSA-N 1 2 218.256 0.984 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)Cc1cncnc1OC ZINC000843407036 588106777 /nfs/dbraw/zinc/10/67/77/588106777.db2.gz VSXQSXXHNDMFBS-SECBINFHSA-N 1 2 205.261 0.939 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)Cc1cncnc1OC ZINC000843407036 588106779 /nfs/dbraw/zinc/10/67/79/588106779.db2.gz VSXQSXXHNDMFBS-SECBINFHSA-N 1 2 205.261 0.939 20 30 BCEDLO Cc1nc(N)c(CNC(=O)C#CC2CC2)c[nH+]1 ZINC000843884491 588147573 /nfs/dbraw/zinc/14/75/73/588147573.db2.gz RCWIOPQEMDJLMP-UHFFFAOYSA-N 1 2 230.271 0.397 20 30 BCEDLO C#C[C@@H](C)NC(=O)[C@@H]1CCc2c[nH+]cn2C1 ZINC000844137823 588170266 /nfs/dbraw/zinc/17/02/66/588170266.db2.gz AUPOOGMYWZARSW-NXEZZACHSA-N 1 2 217.272 0.583 20 30 BCEDLO C=CCC[C@H](C)[N@@H+]1CCn2nnc(CO)c2C1 ZINC000844333690 588185947 /nfs/dbraw/zinc/18/59/47/588185947.db2.gz PNVARNIGJMMOGC-JTQLQIEISA-N 1 2 236.319 0.941 20 30 BCEDLO C=CCC[C@H](C)[N@H+]1CCn2nnc(CO)c2C1 ZINC000844333690 588185948 /nfs/dbraw/zinc/18/59/48/588185948.db2.gz PNVARNIGJMMOGC-JTQLQIEISA-N 1 2 236.319 0.941 20 30 BCEDLO C#CCOCCNC(=O)C[C@H](C)n1cc[nH+]c1 ZINC000844476378 588198654 /nfs/dbraw/zinc/19/86/54/588198654.db2.gz IJDULCCAOIFANR-NSHDSACASA-N 1 2 235.287 0.600 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)c1ccc(C#N)o1 ZINC000844528680 588200595 /nfs/dbraw/zinc/20/05/95/588200595.db2.gz WSCKXTGLMQMFEK-LBPRGKRZSA-N 1 2 246.270 0.725 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)/C=C(/C)COC)CC1 ZINC000845501632 588231130 /nfs/dbraw/zinc/23/11/30/588231130.db2.gz UZXQNUIUMLZREM-BENRWUELSA-N 1 2 236.315 0.357 20 30 BCEDLO CON=CC(=O)NC(C)(C)c1[nH]cc[nH+]1 ZINC000846247554 588262386 /nfs/dbraw/zinc/26/23/86/588262386.db2.gz RKULCULGFYYBFY-UHFFFAOYSA-N 1 2 210.237 0.393 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N[C@@H]1C[C@H]2CC[C@@H]1O2 ZINC000846430972 588266186 /nfs/dbraw/zinc/26/61/86/588266186.db2.gz FDXKJQQYUKMLKO-NDBYEHHHSA-N 1 2 248.326 0.520 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N[C@@H]1C[C@H]2CC[C@@H]1O2 ZINC000846430972 588266187 /nfs/dbraw/zinc/26/61/87/588266187.db2.gz FDXKJQQYUKMLKO-NDBYEHHHSA-N 1 2 248.326 0.520 20 30 BCEDLO C=C[C@@H](C)ONC(=O)Cc1[nH]c[nH+]c1C ZINC000846553634 588276254 /nfs/dbraw/zinc/27/62/54/588276254.db2.gz FGAICPWSAWHEBM-SSDOTTSWSA-N 1 2 209.249 0.883 20 30 BCEDLO C=C[C@@H](C)ONC(=O)Cc1[nH+]c[nH]c1C ZINC000846553634 588276255 /nfs/dbraw/zinc/27/62/55/588276255.db2.gz FGAICPWSAWHEBM-SSDOTTSWSA-N 1 2 209.249 0.883 20 30 BCEDLO C=C[C@@H](C)ONC(=O)CCc1[nH]cc[nH+]1 ZINC000846553361 588276305 /nfs/dbraw/zinc/27/63/05/588276305.db2.gz BQZBZEHHRAGIFK-MRVPVSSYSA-N 1 2 209.249 0.965 20 30 BCEDLO C#C[C@H]([NH2+][C@@H](C)c1nccc(N)n1)[C@H]1CCCO1 ZINC000846860204 588293920 /nfs/dbraw/zinc/29/39/20/588293920.db2.gz HQUIAIKIQHWYBQ-GARJFASQSA-N 1 2 246.314 0.890 20 30 BCEDLO CC[C@H](CC#N)[NH2+]CC(=O)NCc1ccccn1 ZINC000846990179 588300562 /nfs/dbraw/zinc/30/05/62/588300562.db2.gz BGMABAJHSNOLDT-LLVKDONJSA-N 1 2 246.314 0.980 20 30 BCEDLO C#CCO[C@H](C)C(=O)N[C@H](C)c1[nH]cc[nH+]1 ZINC000848386937 588375976 /nfs/dbraw/zinc/37/59/76/588375976.db2.gz BFYDJELJFHQCCG-RKDXNWHRSA-N 1 2 221.260 0.625 20 30 BCEDLO C#CCOCCNc1nc[nH+]c(C)c1OC ZINC000848676472 588405052 /nfs/dbraw/zinc/40/50/52/588405052.db2.gz UZMVBYJVPDSDFP-UHFFFAOYSA-N 1 2 221.260 0.855 20 30 BCEDLO Cc1cc(N[C@@H]2COC(=O)C2)c(C#N)c[nH+]1 ZINC000848709192 588407052 /nfs/dbraw/zinc/40/70/52/588407052.db2.gz NHRUCYDGUPQOPG-VIFPVBQESA-N 1 2 217.228 0.411 20 30 BCEDLO N#Cc1nccc(N[C@@H]2CCn3cc[nH+]c32)n1 ZINC000848714824 588407823 /nfs/dbraw/zinc/40/78/23/588407823.db2.gz JIVPFANAOWEBQB-MRVPVSSYSA-N 1 2 226.243 0.524 20 30 BCEDLO C#CCOCC[N@H+](CC=C)CC(=O)OCC ZINC000851737848 588620945 /nfs/dbraw/zinc/62/09/45/588620945.db2.gz PQCTVKYPDNWKGT-UHFFFAOYSA-N 1 2 225.288 0.687 20 30 BCEDLO C#CCOCC[N@@H+](CC=C)CC(=O)OCC ZINC000851737848 588620946 /nfs/dbraw/zinc/62/09/46/588620946.db2.gz PQCTVKYPDNWKGT-UHFFFAOYSA-N 1 2 225.288 0.687 20 30 BCEDLO C#CCOCC[NH2+][C@@](C)(CCC)C(=O)OC ZINC000851777266 588626818 /nfs/dbraw/zinc/62/68/18/588626818.db2.gz NFNSHLPIOOXGDR-LBPRGKRZSA-N 1 2 227.304 0.958 20 30 BCEDLO C#CCOCC[N@@H+](CC(=O)OC)C1CC1 ZINC000851802006 588630958 /nfs/dbraw/zinc/63/09/58/588630958.db2.gz BOQKWEJBNZYWOX-UHFFFAOYSA-N 1 2 211.261 0.274 20 30 BCEDLO C#CCOCC[N@H+](CC(=O)OC)C1CC1 ZINC000851802006 588630959 /nfs/dbraw/zinc/63/09/59/588630959.db2.gz BOQKWEJBNZYWOX-UHFFFAOYSA-N 1 2 211.261 0.274 20 30 BCEDLO C[N@H+](CCC#N)C[C@@](O)(C(N)=O)c1ccccc1 ZINC000851803692 588631423 /nfs/dbraw/zinc/63/14/23/588631423.db2.gz VYSMICKPRAVKBF-ZDUSSCGKSA-N 1 2 247.298 0.205 20 30 BCEDLO C[N@@H+](CCC#N)C[C@@](O)(C(N)=O)c1ccccc1 ZINC000851803692 588631424 /nfs/dbraw/zinc/63/14/24/588631424.db2.gz VYSMICKPRAVKBF-ZDUSSCGKSA-N 1 2 247.298 0.205 20 30 BCEDLO C#CCOCC[NH2+]C(C)(C)c1noc(C)n1 ZINC000851840269 588634465 /nfs/dbraw/zinc/63/44/65/588634465.db2.gz PNAZYDCSEDJXIX-UHFFFAOYSA-N 1 2 223.276 0.853 20 30 BCEDLO C#CCCS(=O)(=O)N[C@@H](C)c1[nH+]ccn1C ZINC000851856407 588635487 /nfs/dbraw/zinc/63/54/87/588635487.db2.gz PVQWMNHXRLYUQI-VIFPVBQESA-N 1 2 241.316 0.424 20 30 BCEDLO C#CCOCC[N@@H+](C)[C@H](COCC)C(=O)OC ZINC000851859128 588635690 /nfs/dbraw/zinc/63/56/90/588635690.db2.gz KBEULXMDYIWBSV-LLVKDONJSA-N 1 2 243.303 0.146 20 30 BCEDLO C#CCOCC[N@H+](C)[C@H](COCC)C(=O)OC ZINC000851859128 588635691 /nfs/dbraw/zinc/63/56/91/588635691.db2.gz KBEULXMDYIWBSV-LLVKDONJSA-N 1 2 243.303 0.146 20 30 BCEDLO C#CCOCC[N@H+]1CCN(C(C)C)C(=O)C1 ZINC000851911360 588643020 /nfs/dbraw/zinc/64/30/20/588643020.db2.gz AIOFZNWJTQNBPH-UHFFFAOYSA-N 1 2 224.304 0.189 20 30 BCEDLO C#CCOCC[N@@H+]1CCN(C(C)C)C(=O)C1 ZINC000851911360 588643021 /nfs/dbraw/zinc/64/30/21/588643021.db2.gz AIOFZNWJTQNBPH-UHFFFAOYSA-N 1 2 224.304 0.189 20 30 BCEDLO C#CCOCC[N@@H+](CC)Cc1cn(C)nn1 ZINC000851920807 588643944 /nfs/dbraw/zinc/64/39/44/588643944.db2.gz SCPLYXRDGPKUNE-UHFFFAOYSA-N 1 2 222.292 0.287 20 30 BCEDLO C#CCOCC[N@H+](CC)Cc1cn(C)nn1 ZINC000851920807 588643945 /nfs/dbraw/zinc/64/39/45/588643945.db2.gz SCPLYXRDGPKUNE-UHFFFAOYSA-N 1 2 222.292 0.287 20 30 BCEDLO C#CCOCC[N@H+]1CC[S@](=O)CC1(C)C ZINC000851965950 588648252 /nfs/dbraw/zinc/64/82/52/588648252.db2.gz ASSOCRNMOZDIMM-HNNXBMFYSA-N 1 2 229.345 0.479 20 30 BCEDLO C#CCOCC[N@@H+]1CC[S@](=O)CC1(C)C ZINC000851965950 588648253 /nfs/dbraw/zinc/64/82/53/588648253.db2.gz ASSOCRNMOZDIMM-HNNXBMFYSA-N 1 2 229.345 0.479 20 30 BCEDLO C#CCOCC[N@@H+]1CCOC[C@@]12CCOC2 ZINC000852013237 588655172 /nfs/dbraw/zinc/65/51/72/588655172.db2.gz RSDKABWIQQRNIY-LBPRGKRZSA-N 1 2 225.288 0.128 20 30 BCEDLO C#CCOCC[N@H+]1CCOC[C@@]12CCOC2 ZINC000852013237 588655173 /nfs/dbraw/zinc/65/51/73/588655173.db2.gz RSDKABWIQQRNIY-LBPRGKRZSA-N 1 2 225.288 0.128 20 30 BCEDLO C#CCOCC[N@H+]1CCOC[C@H]1CC(F)F ZINC000852047792 588657579 /nfs/dbraw/zinc/65/75/79/588657579.db2.gz ZKVYZQYTXZHKJB-SNVBAGLBSA-N 1 2 233.258 0.992 20 30 BCEDLO C#CCOCC[N@@H+]1CCOC[C@H]1CC(F)F ZINC000852047792 588657580 /nfs/dbraw/zinc/65/75/80/588657580.db2.gz ZKVYZQYTXZHKJB-SNVBAGLBSA-N 1 2 233.258 0.992 20 30 BCEDLO C#CCOCC[N@@H+](C)[C@@H]1CC(C)(C)OC1=O ZINC000852079502 588660432 /nfs/dbraw/zinc/66/04/32/588660432.db2.gz NIXPOZDVLUMXMO-SNVBAGLBSA-N 1 2 225.288 0.662 20 30 BCEDLO C#CCOCC[N@H+](C)[C@@H]1CC(C)(C)OC1=O ZINC000852079502 588660433 /nfs/dbraw/zinc/66/04/33/588660433.db2.gz NIXPOZDVLUMXMO-SNVBAGLBSA-N 1 2 225.288 0.662 20 30 BCEDLO C#C[C@@](C)(CC)[NH2+]Cc1cc(=O)n2[nH]ccc2n1 ZINC000852100467 588662783 /nfs/dbraw/zinc/66/27/83/588662783.db2.gz GZSPOGSJOWYSLK-ZDUSSCGKSA-N 1 2 244.298 0.914 20 30 BCEDLO C#CCCNC(=O)N(C)Cc1c[nH+]c[nH]1 ZINC000852105959 588664047 /nfs/dbraw/zinc/66/40/47/588664047.db2.gz RFIWCNPNYCOQBP-UHFFFAOYSA-N 1 2 206.249 0.574 20 30 BCEDLO C#CCCNC(=O)N(C)Cc1c[nH]c[nH+]1 ZINC000852105959 588664048 /nfs/dbraw/zinc/66/40/48/588664048.db2.gz RFIWCNPNYCOQBP-UHFFFAOYSA-N 1 2 206.249 0.574 20 30 BCEDLO N#CC1(C[N@H+]2CC[C@@H](N3CCOC3=O)C2)CC1 ZINC000852437067 588682141 /nfs/dbraw/zinc/68/21/41/588682141.db2.gz SAMFDQGMCIBGHS-SNVBAGLBSA-N 1 2 235.287 0.817 20 30 BCEDLO N#CC1(C[N@@H+]2CC[C@@H](N3CCOC3=O)C2)CC1 ZINC000852437067 588682142 /nfs/dbraw/zinc/68/21/42/588682142.db2.gz SAMFDQGMCIBGHS-SNVBAGLBSA-N 1 2 235.287 0.817 20 30 BCEDLO COC(=O)[C@@](C)(CCF)[NH2+]CCO[C@H](C)C#N ZINC000852578938 588691555 /nfs/dbraw/zinc/69/15/55/588691555.db2.gz WKNBISDFIIGBMI-MWLCHTKSSA-N 1 2 246.282 0.796 20 30 BCEDLO COC(=O)[C@](C)(CCF)[NH2+]CCO[C@H](C)C#N ZINC000852578937 588691727 /nfs/dbraw/zinc/69/17/27/588691727.db2.gz WKNBISDFIIGBMI-KOLCDFICSA-N 1 2 246.282 0.796 20 30 BCEDLO C[C@]1(C#N)CC[N@@H+]([C@@H]2CCC(=O)NC2=O)C1 ZINC000852687883 588696204 /nfs/dbraw/zinc/69/62/04/588696204.db2.gz WWGCQKWJYNYGET-LDYMZIIASA-N 1 2 221.260 0.027 20 30 BCEDLO C[C@]1(C#N)CC[N@H+]([C@@H]2CCC(=O)NC2=O)C1 ZINC000852687883 588696205 /nfs/dbraw/zinc/69/62/05/588696205.db2.gz WWGCQKWJYNYGET-LDYMZIIASA-N 1 2 221.260 0.027 20 30 BCEDLO C#CCO[C@@H](C)C(=O)N1CCc2[nH]c[nH+]c2C1 ZINC000861763567 589177404 /nfs/dbraw/zinc/17/74/04/589177404.db2.gz UCFMMZBDGQLVMR-VIFPVBQESA-N 1 2 233.271 0.333 20 30 BCEDLO C#CCO[C@@H](C)C(=O)N1CCc2[nH+]c[nH]c2C1 ZINC000861763567 589177405 /nfs/dbraw/zinc/17/74/05/589177405.db2.gz UCFMMZBDGQLVMR-VIFPVBQESA-N 1 2 233.271 0.333 20 30 BCEDLO C=CCONC(=O)[C@H]1CCn2cc(C)[nH+]c2C1 ZINC000861924872 589183505 /nfs/dbraw/zinc/18/35/05/589183505.db2.gz WGVOKOJTDZUIFT-JTQLQIEISA-N 1 2 235.287 0.988 20 30 BCEDLO C#CCONC(=O)[C@H]1CCn2cc(C)[nH+]c2C1 ZINC000862184151 589193838 /nfs/dbraw/zinc/19/38/38/589193838.db2.gz YWSMTEONMPCBLO-JTQLQIEISA-N 1 2 233.271 0.435 20 30 BCEDLO C#CCONC(=O)[C@@H]1CCn2cc(C)[nH+]c2C1 ZINC000862184152 589194229 /nfs/dbraw/zinc/19/42/29/589194229.db2.gz YWSMTEONMPCBLO-SNVBAGLBSA-N 1 2 233.271 0.435 20 30 BCEDLO Cc1c[nH]c(CN2CCN(C3CC3)[C@@H](C#N)C2)[nH+]1 ZINC000862243166 589196769 /nfs/dbraw/zinc/19/67/69/589196769.db2.gz CXVTUAAXBHEKBS-LBPRGKRZSA-N 1 2 245.330 0.890 20 30 BCEDLO COCCN(CC#N)Cc1[nH]cc(C)[nH+]1 ZINC000862388671 589207145 /nfs/dbraw/zinc/20/71/45/589207145.db2.gz GYFNKTJSMWTXIH-UHFFFAOYSA-N 1 2 208.265 0.690 20 30 BCEDLO C#CC[C@H]1CCN(C(=O)Cc2c[nH+]cn2C)C1 ZINC000862573211 589224828 /nfs/dbraw/zinc/22/48/28/589224828.db2.gz UZTWRORTCDWKLH-NSHDSACASA-N 1 2 231.299 0.834 20 30 BCEDLO CC(=Nn1ccc(=O)[nH]c1=O)c1cn(C)c(C)[nH+]1 ZINC000863185669 589269870 /nfs/dbraw/zinc/26/98/70/589269870.db2.gz YXRVURCOVQJEMW-UHFFFAOYSA-N 1 2 247.258 0.263 20 30 BCEDLO C=C(C)CNC(=S)NC[C@H]1COCC[N@H+]1C ZINC000863226496 589273342 /nfs/dbraw/zinc/27/33/42/589273342.db2.gz IEHSJSFMPVTRHS-JTQLQIEISA-N 1 2 243.376 0.357 20 30 BCEDLO C=C(C)CNC(=S)NC[C@H]1COCC[N@@H+]1C ZINC000863226496 589273343 /nfs/dbraw/zinc/27/33/43/589273343.db2.gz IEHSJSFMPVTRHS-JTQLQIEISA-N 1 2 243.376 0.357 20 30 BCEDLO C#CC[C@H](CCOC)NC(=O)CCc1c[nH+]c[nH]1 ZINC000863782835 589317360 /nfs/dbraw/zinc/31/73/60/589317360.db2.gz CGWKORBFKLIYOT-LLVKDONJSA-N 1 2 249.314 0.887 20 30 BCEDLO C#CC[C@H](CCOC)NC(=O)CCc1c[nH]c[nH+]1 ZINC000863782835 589317362 /nfs/dbraw/zinc/31/73/62/589317362.db2.gz CGWKORBFKLIYOT-LLVKDONJSA-N 1 2 249.314 0.887 20 30 BCEDLO C#CC[C@H](COC)NC(=O)CCCn1cc[nH+]c1 ZINC000863798396 589319080 /nfs/dbraw/zinc/31/90/80/589319080.db2.gz KDRUKUKEHNLKFG-GFCCVEGCSA-N 1 2 249.314 0.818 20 30 BCEDLO C#CC[C@H](COC)NC(=O)Cc1[nH]c[nH+]c1C ZINC000863804158 589319749 /nfs/dbraw/zinc/31/97/49/589319749.db2.gz MCMIIMBABJMDAY-SNVBAGLBSA-N 1 2 235.287 0.415 20 30 BCEDLO C#CC[C@H](COC)NC(=O)Cc1[nH+]c[nH]c1C ZINC000863804158 589319751 /nfs/dbraw/zinc/31/97/51/589319751.db2.gz MCMIIMBABJMDAY-SNVBAGLBSA-N 1 2 235.287 0.415 20 30 BCEDLO CO[C@H](C)C(N)=[NH+]OCc1ccccn1 ZINC000120275002 589398564 /nfs/dbraw/zinc/39/85/64/589398564.db2.gz YOROMLIVYUJYJE-MRVPVSSYSA-N 1 2 209.249 0.905 20 30 BCEDLO CN(CCC#N)C(=O)/C=C/C[NH+]1CCOCC1 ZINC000864996014 589403540 /nfs/dbraw/zinc/40/35/40/589403540.db2.gz XSKPTKWFGZWTLA-DUXPYHPUSA-N 1 2 237.303 0.247 20 30 BCEDLO CC#CC[N@@H+](CCS(C)(=O)=O)C(C)C ZINC000120436113 589413208 /nfs/dbraw/zinc/41/32/08/589413208.db2.gz IZXIGLFKOWYSCL-UHFFFAOYSA-N 1 2 217.334 0.765 20 30 BCEDLO CC[C@@H](C#N)NC(=O)/C=C\C[NH+]1CCOCC1 ZINC000865083458 589408063 /nfs/dbraw/zinc/40/80/63/589408063.db2.gz XOIMLZUZWUJEJM-BYCRGOAPSA-N 1 2 237.303 0.293 20 30 BCEDLO CC#CC[N@H+](CCS(C)(=O)=O)C(C)C ZINC000120436113 589413207 /nfs/dbraw/zinc/41/32/07/589413207.db2.gz IZXIGLFKOWYSCL-UHFFFAOYSA-N 1 2 217.334 0.765 20 30 BCEDLO C=C(C)C[C@H]1NC(=O)N(Cc2[nH+]ccn2C)C1=O ZINC000865301759 589420877 /nfs/dbraw/zinc/42/08/77/589420877.db2.gz LYNKVSDJUDKSSP-SECBINFHSA-N 1 2 248.286 0.807 20 30 BCEDLO N#C[C@@H](NC(=O)/C=C\C[NH+]1CCOCC1)C1CC1 ZINC000865633389 589453318 /nfs/dbraw/zinc/45/33/18/589453318.db2.gz CMVAZKGIQGILET-UDSFMNFJSA-N 1 2 249.314 0.293 20 30 BCEDLO C#CC(C)(C)NC(=O)/C=C/C[NH+]1CCOCC1 ZINC000865835374 589463988 /nfs/dbraw/zinc/46/39/88/589463988.db2.gz XPPSRFALGMQYRM-AATRIKPKSA-N 1 2 236.315 0.403 20 30 BCEDLO N#Cc1cncnc1N[C@@H]1CCC[N@@H+](CCF)C1 ZINC000865927862 589468922 /nfs/dbraw/zinc/46/89/22/589468922.db2.gz JJJUSMHUDXHWJX-LLVKDONJSA-N 1 2 249.293 0.616 20 30 BCEDLO N#Cc1cncnc1N[C@@H]1CCC[N@H+](CCF)C1 ZINC000865927862 589468923 /nfs/dbraw/zinc/46/89/23/589468923.db2.gz JJJUSMHUDXHWJX-LLVKDONJSA-N 1 2 249.293 0.616 20 30 BCEDLO C=CC[C@@H](C)NC(=O)/C=C/C[NH+]1CCOCC1 ZINC000865926728 589468974 /nfs/dbraw/zinc/46/89/74/589468974.db2.gz YLIJQXJIASEKCY-FVOPLDGLSA-N 1 2 238.331 0.956 20 30 BCEDLO Cc1cc(N2CC[C@@H](O)[C@@H](O)C2)c(C#N)c[nH+]1 ZINC000866222996 589481424 /nfs/dbraw/zinc/48/14/24/589481424.db2.gz DMINNQCBZCKXEC-NEPJUHHUSA-N 1 2 233.271 0.194 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)C[C@@H](C)SC)CC1 ZINC000121056020 589492234 /nfs/dbraw/zinc/49/22/34/589492234.db2.gz DGNYUBRVPWAAGT-LLVKDONJSA-N 1 2 240.372 0.905 20 30 BCEDLO CC1(C#N)CN(C(=O)/C=C\C[NH+]2CCOCC2)C1 ZINC000867959363 589541274 /nfs/dbraw/zinc/54/12/74/589541274.db2.gz XADOZVYROVFXDQ-IHWYPQMZSA-N 1 2 249.314 0.247 20 30 BCEDLO C#C[C@@H](CC)NC(=O)N(C)Cc1[nH]cc[nH+]1 ZINC000868538142 589563092 /nfs/dbraw/zinc/56/30/92/589563092.db2.gz OJDQMFORXXXFNB-VIFPVBQESA-N 1 2 220.276 0.963 20 30 BCEDLO C=C(C)CCNC(=O)/C=C/C[NH+]1CCOCC1 ZINC000868699479 589573663 /nfs/dbraw/zinc/57/36/63/589573663.db2.gz AGOUDEYSKAYRDQ-ONEGZZNKSA-N 1 2 238.331 0.957 20 30 BCEDLO C=C(CC)CNC(=O)/C=C\C[NH+]1CCOCC1 ZINC000868790955 589577065 /nfs/dbraw/zinc/57/70/65/589577065.db2.gz FNQLPNSCYQXRTD-PLNGDYQASA-N 1 2 238.331 0.957 20 30 BCEDLO CCN(C(=O)[C@H](O)c1c[nH+]c[nH]1)[C@@H](C)C#N ZINC000869285580 589596210 /nfs/dbraw/zinc/59/62/10/589596210.db2.gz QWVXMKDWDKTXFH-IONNQARKSA-N 1 2 222.248 0.204 20 30 BCEDLO CCN(C(=O)[C@@H](O)c1c[nH+]c[nH]1)[C@H](C)C#N ZINC000869285578 589596297 /nfs/dbraw/zinc/59/62/97/589596297.db2.gz QWVXMKDWDKTXFH-APPZFPTMSA-N 1 2 222.248 0.204 20 30 BCEDLO CC1CC[NH+](CC(=O)n2ncc(C#N)c2N)CC1 ZINC000123265495 589683573 /nfs/dbraw/zinc/68/35/73/589683573.db2.gz XGWMPEWDSNQAAR-UHFFFAOYSA-N 1 2 247.302 0.709 20 30 BCEDLO CON=CC(=O)N1CCN(C)c2[nH+]cccc2C1 ZINC000872308067 589908666 /nfs/dbraw/zinc/90/86/66/589908666.db2.gz RSBCCCAXDLUGSG-UHFFFAOYSA-N 1 2 248.286 0.492 20 30 BCEDLO C(=NN[C@H]1CCOC1)c1c[nH]c2nc[nH+]cc12 ZINC000872370754 589922936 /nfs/dbraw/zinc/92/29/36/589922936.db2.gz DQHXVOPXRDSCQZ-VIFPVBQESA-N 1 2 231.259 0.622 20 30 BCEDLO Cn1cc(N2CC[C@H](C=[NH+]n3ccnn3)C2)cn1 ZINC000872380159 589927933 /nfs/dbraw/zinc/92/79/33/589927933.db2.gz VPKYNSXRXGKEEF-SNVBAGLBSA-N 1 2 245.290 0.372 20 30 BCEDLO CCn1c[nH+]cc1C=NN[C@@H]1CCOC1 ZINC000872415384 589936653 /nfs/dbraw/zinc/93/66/53/589936653.db2.gz GRHFQGWCMNDJMU-SECBINFHSA-N 1 2 208.265 0.615 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)CCCCOC)CC1 ZINC000124303250 589974118 /nfs/dbraw/zinc/97/41/18/589974118.db2.gz MMRCXGOKWMMSRW-UHFFFAOYSA-N 1 2 238.331 0.581 20 30 BCEDLO C#CCN(CC)C(=O)Cc1[nH]cc(CC)[nH+]1 ZINC000874166278 590095829 /nfs/dbraw/zinc/09/58/29/590095829.db2.gz MVLKVHYCMZLQAT-UHFFFAOYSA-N 1 2 219.288 0.996 20 30 BCEDLO CC[C@H]1COCC[N@@H+]1CCNC(=O)[C@H](C)C#N ZINC000874701731 590124236 /nfs/dbraw/zinc/12/42/36/590124236.db2.gz BSFQYUWEFRMKOU-MNOVXSKESA-N 1 2 239.319 0.373 20 30 BCEDLO CC[C@H]1COCC[N@H+]1CCNC(=O)[C@H](C)C#N ZINC000874701731 590124237 /nfs/dbraw/zinc/12/42/37/590124237.db2.gz BSFQYUWEFRMKOU-MNOVXSKESA-N 1 2 239.319 0.373 20 30 BCEDLO C#C[C@@H](NC(=O)N[C@H]1Cc2c[nH+]cn2C1)C(C)C ZINC000875593547 590166115 /nfs/dbraw/zinc/16/61/15/590166115.db2.gz FCHXZWVBCPSVLA-CMPLNLGQSA-N 1 2 246.314 0.765 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)[C@@H]1COCC[N@H+]1CC ZINC000875624898 590166605 /nfs/dbraw/zinc/16/66/05/590166605.db2.gz VDVFLPNLDZFVFT-MNOVXSKESA-N 1 2 224.304 0.187 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)[C@@H]1COCC[N@@H+]1CC ZINC000875624898 590166606 /nfs/dbraw/zinc/16/66/06/590166606.db2.gz VDVFLPNLDZFVFT-MNOVXSKESA-N 1 2 224.304 0.187 20 30 BCEDLO C=CCONC(=O)NCc1c[nH+]cn1C ZINC000875649367 590167454 /nfs/dbraw/zinc/16/74/54/590167454.db2.gz KZQQTDXVGSVCDX-UHFFFAOYSA-N 1 2 210.237 0.337 20 30 BCEDLO CC[N@H+](CC(=O)NC)Cc1cccc(C#N)n1 ZINC000876577679 590218251 /nfs/dbraw/zinc/21/82/51/590218251.db2.gz JMMULLOGWYDJOU-UHFFFAOYSA-N 1 2 232.287 0.521 20 30 BCEDLO CC[N@@H+](CC(=O)NC)Cc1cccc(C#N)n1 ZINC000876577679 590218252 /nfs/dbraw/zinc/21/82/52/590218252.db2.gz JMMULLOGWYDJOU-UHFFFAOYSA-N 1 2 232.287 0.521 20 30 BCEDLO C#C[C@H](C)[N@H+](C)Cc1cn(C[C@H]2CCOC2)nn1 ZINC000877479518 590337566 /nfs/dbraw/zinc/33/75/66/590337566.db2.gz DLALAPXHMZJALC-NWDGAFQWSA-N 1 2 248.330 0.768 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)Cc1cn(C[C@H]2CCOC2)nn1 ZINC000877479518 590337569 /nfs/dbraw/zinc/33/75/69/590337569.db2.gz DLALAPXHMZJALC-NWDGAFQWSA-N 1 2 248.330 0.768 20 30 BCEDLO C#CC[C@H]([NH2+][C@@H](C)[C@@H]1CCCO1)C(=O)OC ZINC000877583289 590366996 /nfs/dbraw/zinc/36/69/96/590366996.db2.gz OAXCRBZZWOYSJS-DCAQKATOSA-N 1 2 225.288 0.708 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CCC[C@@H]1CCO1 ZINC000877585524 590367856 /nfs/dbraw/zinc/36/78/56/590367856.db2.gz IUSGVXITIXICBY-NWDGAFQWSA-N 1 2 209.289 0.890 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CCC[C@@H]1CCO1 ZINC000877585524 590367858 /nfs/dbraw/zinc/36/78/58/590367858.db2.gz IUSGVXITIXICBY-NWDGAFQWSA-N 1 2 209.289 0.890 20 30 BCEDLO C#CCCCCCC[NH+]1CC(O)(C(=O)OC)C1 ZINC000877771263 590422571 /nfs/dbraw/zinc/42/25/71/590422571.db2.gz VHDIITIKHVNAMM-UHFFFAOYSA-N 1 2 239.315 0.790 20 30 BCEDLO CC[N@H+](CCc1nnnn1C)C[C@H](C)C#N ZINC000878021566 590472344 /nfs/dbraw/zinc/47/23/44/590472344.db2.gz KHWIJETZSRKMOY-SECBINFHSA-N 1 2 222.296 0.234 20 30 BCEDLO CC[N@@H+](CCc1nnnn1C)C[C@H](C)C#N ZINC000878021566 590472346 /nfs/dbraw/zinc/47/23/46/590472346.db2.gz KHWIJETZSRKMOY-SECBINFHSA-N 1 2 222.296 0.234 20 30 BCEDLO C#CC[N@@H+](CC)CC(=O)Nc1ccccn1 ZINC000878166774 590513608 /nfs/dbraw/zinc/51/36/08/590513608.db2.gz FMIXWIGJLLZEJP-UHFFFAOYSA-N 1 2 217.272 0.975 20 30 BCEDLO C#CC[N@H+](CC)CC(=O)Nc1ccccn1 ZINC000878166774 590513610 /nfs/dbraw/zinc/51/36/10/590513610.db2.gz FMIXWIGJLLZEJP-UHFFFAOYSA-N 1 2 217.272 0.975 20 30 BCEDLO Cn1nnnc1CC[N@@H+]1CCC[C@@](C)(C#N)C1 ZINC000878406568 590561745 /nfs/dbraw/zinc/56/17/45/590561745.db2.gz YIKPZHZNRPJBEL-NSHDSACASA-N 1 2 234.307 0.378 20 30 BCEDLO Cn1nnnc1CC[N@H+]1CCC[C@@](C)(C#N)C1 ZINC000878406568 590561747 /nfs/dbraw/zinc/56/17/47/590561747.db2.gz YIKPZHZNRPJBEL-NSHDSACASA-N 1 2 234.307 0.378 20 30 BCEDLO C=CC[C@@H]([NH2+][C@H](CO)C1CC1)C(=O)OC ZINC000878419021 590563434 /nfs/dbraw/zinc/56/34/34/590563434.db2.gz CYBIGDJNAKXCOW-NXEZZACHSA-N 1 2 213.277 0.465 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)Cc2cnc(C)o2)CC1 ZINC000878445850 590568087 /nfs/dbraw/zinc/56/80/87/590568087.db2.gz CYHHRWBPUADVNG-UHFFFAOYSA-N 1 2 247.298 0.303 20 30 BCEDLO C#CC[N@H+](C)CC(=O)N(CC)CC(F)(F)F ZINC000878502140 590573450 /nfs/dbraw/zinc/57/34/50/590573450.db2.gz WPTSCELTVGMYAI-UHFFFAOYSA-N 1 2 236.237 0.962 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)N(CC)CC(F)(F)F ZINC000878502140 590573448 /nfs/dbraw/zinc/57/34/48/590573448.db2.gz WPTSCELTVGMYAI-UHFFFAOYSA-N 1 2 236.237 0.962 20 30 BCEDLO CC(=O)C[NH+]1CCN(c2ccc(C#N)nc2)CC1 ZINC000878529833 590587312 /nfs/dbraw/zinc/58/73/12/590587312.db2.gz MJXIUPPNVAHDOZ-UHFFFAOYSA-N 1 2 244.298 0.664 20 30 BCEDLO C=CC[C@@H](C)[N@@H+]1CCn2nnc(CO)c2C1 ZINC000878635825 590598287 /nfs/dbraw/zinc/59/82/87/590598287.db2.gz QSBKCXJRERTQLA-SECBINFHSA-N 1 2 222.292 0.551 20 30 BCEDLO C=CC[C@@H](C)[N@H+]1CCn2nnc(CO)c2C1 ZINC000878635825 590598289 /nfs/dbraw/zinc/59/82/89/590598289.db2.gz QSBKCXJRERTQLA-SECBINFHSA-N 1 2 222.292 0.551 20 30 BCEDLO C=CC[N@@H+](CCC#N)C[C@@H](O)CC(C)(C)O ZINC000878639766 590600042 /nfs/dbraw/zinc/60/00/42/590600042.db2.gz UMGMTRJIAVLEMV-NSHDSACASA-N 1 2 226.320 0.910 20 30 BCEDLO C=CC[N@H+](CCC#N)C[C@@H](O)CC(C)(C)O ZINC000878639766 590600043 /nfs/dbraw/zinc/60/00/43/590600043.db2.gz UMGMTRJIAVLEMV-NSHDSACASA-N 1 2 226.320 0.910 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@@H+]1CCC=C(Cl)C1 ZINC000878793196 590624262 /nfs/dbraw/zinc/62/42/62/590624262.db2.gz INWFQPIUPVJZIX-SECBINFHSA-N 1 2 226.707 0.953 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@H+]1CCC=C(Cl)C1 ZINC000878793196 590624263 /nfs/dbraw/zinc/62/42/63/590624263.db2.gz INWFQPIUPVJZIX-SECBINFHSA-N 1 2 226.707 0.953 20 30 BCEDLO C[C@H](CC#N)[NH2+]CC(=O)N1CCO[C@@H](C)C1 ZINC000878816587 590627409 /nfs/dbraw/zinc/62/74/09/590627409.db2.gz HHUBGJWQUIRFOI-ZJUUUORDSA-N 1 2 225.292 0.125 20 30 BCEDLO C[C@H](CC#N)[NH2+]CC(=O)N1CCO[C@H](C)C1 ZINC000878816584 590627458 /nfs/dbraw/zinc/62/74/58/590627458.db2.gz HHUBGJWQUIRFOI-NXEZZACHSA-N 1 2 225.292 0.125 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@H+](C)Cc1ccns1 ZINC000878898605 590642782 /nfs/dbraw/zinc/64/27/82/590642782.db2.gz DKGKRRPDZRIZJO-SECBINFHSA-N 1 2 237.328 0.713 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@@H+](C)Cc1ccns1 ZINC000878898605 590642787 /nfs/dbraw/zinc/64/27/87/590642787.db2.gz DKGKRRPDZRIZJO-SECBINFHSA-N 1 2 237.328 0.713 20 30 BCEDLO C#CC[N@@H+](CC(=O)N(C)C1CC1)C1CSC1 ZINC000878911851 590648762 /nfs/dbraw/zinc/64/87/62/590648762.db2.gz UEIANPKSJKNMHG-UHFFFAOYSA-N 1 2 238.356 0.658 20 30 BCEDLO C#CC[N@H+](CC(=O)N(C)C1CC1)C1CSC1 ZINC000878911851 590648767 /nfs/dbraw/zinc/64/87/67/590648767.db2.gz UEIANPKSJKNMHG-UHFFFAOYSA-N 1 2 238.356 0.658 20 30 BCEDLO C=CC[C@H]([NH2+][C@H]1C[C@H](O)C12CCC2)C(=O)OC ZINC000878953483 590660083 /nfs/dbraw/zinc/66/00/83/590660083.db2.gz IUBXXMSOPCGBPV-DCAQKATOSA-N 1 2 239.315 0.997 20 30 BCEDLO C#CC[N@@H+]1CCO[C@](C)(C(=O)OCC)C1 ZINC000879428864 590768615 /nfs/dbraw/zinc/76/86/15/590768615.db2.gz YSDVZHYKBNOIPV-NSHDSACASA-N 1 2 211.261 0.274 20 30 BCEDLO C#CC[N@H+]1CCO[C@](C)(C(=O)OCC)C1 ZINC000879428864 590768616 /nfs/dbraw/zinc/76/86/16/590768616.db2.gz YSDVZHYKBNOIPV-NSHDSACASA-N 1 2 211.261 0.274 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1C[C@@H](O)CC(C)(C)C1 ZINC000879624026 590826800 /nfs/dbraw/zinc/82/68/00/590826800.db2.gz KVBZJIYZDLQQIE-UWVGGRQHSA-N 1 2 227.304 0.807 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1C[C@@H](O)CC(C)(C)C1 ZINC000879624026 590826801 /nfs/dbraw/zinc/82/68/01/590826801.db2.gz KVBZJIYZDLQQIE-UWVGGRQHSA-N 1 2 227.304 0.807 20 30 BCEDLO N#CCCC[N@H+]1CCC[C@@H]2OCCNC(=O)[C@H]21 ZINC000879721855 590855771 /nfs/dbraw/zinc/85/57/71/590855771.db2.gz JJKIPOZMILCACN-QWRGUYRKSA-N 1 2 237.303 0.270 20 30 BCEDLO N#CCCC[N@@H+]1CCC[C@@H]2OCCNC(=O)[C@H]21 ZINC000879721855 590855772 /nfs/dbraw/zinc/85/57/72/590855772.db2.gz JJKIPOZMILCACN-QWRGUYRKSA-N 1 2 237.303 0.270 20 30 BCEDLO C#CC[N@H+]1CC[C@](C)(NC(=O)C(F)(F)F)C1 ZINC000879764070 590866082 /nfs/dbraw/zinc/86/60/82/590866082.db2.gz SEQCGSLANMTLRD-VIFPVBQESA-N 1 2 234.221 0.763 20 30 BCEDLO C#CC[N@@H+]1CC[C@](C)(NC(=O)C(F)(F)F)C1 ZINC000879764070 590866086 /nfs/dbraw/zinc/86/60/86/590866086.db2.gz SEQCGSLANMTLRD-VIFPVBQESA-N 1 2 234.221 0.763 20 30 BCEDLO C[C@@H](CCC#N)[NH+]1CCN([S@@](C)(=N)=O)CC1 ZINC000879948227 590895454 /nfs/dbraw/zinc/89/54/54/590895454.db2.gz KBXUUMWIVZTAJH-MGPLVRAMSA-N 1 2 244.364 0.888 20 30 BCEDLO C#CCC[NH2+][C@H](C(=O)OC)C1CCOCC1 ZINC000880339662 591008515 /nfs/dbraw/zinc/00/85/15/591008515.db2.gz OFEDYZZOYAOJLT-NSHDSACASA-N 1 2 225.288 0.568 20 30 BCEDLO C=C(CC)C[N@H+](C)Cc1nnc2c(=O)[nH]ccn12 ZINC000880362554 591011251 /nfs/dbraw/zinc/01/12/51/591011251.db2.gz KXUSOJYXXIKIOQ-UHFFFAOYSA-N 1 2 247.302 0.816 20 30 BCEDLO C=C(CC)C[N@@H+](C)Cc1nnc2c(=O)[nH]ccn12 ZINC000880362554 591011255 /nfs/dbraw/zinc/01/12/55/591011255.db2.gz KXUSOJYXXIKIOQ-UHFFFAOYSA-N 1 2 247.302 0.816 20 30 BCEDLO C[C@@](C#N)(NC(=O)C[N@@H+]1CC=C[C@@H]1CO)C1CC1 ZINC000880483117 591055080 /nfs/dbraw/zinc/05/50/80/591055080.db2.gz BBUOGTHYSNMREO-YPMHNXCESA-N 1 2 249.314 0.028 20 30 BCEDLO C[C@@](C#N)(NC(=O)C[N@H+]1CC=C[C@@H]1CO)C1CC1 ZINC000880483117 591055083 /nfs/dbraw/zinc/05/50/83/591055083.db2.gz BBUOGTHYSNMREO-YPMHNXCESA-N 1 2 249.314 0.028 20 30 BCEDLO C#CCC1(O)CC[NH+](Cc2nnc(C)[nH]2)CC1 ZINC000880483421 591057251 /nfs/dbraw/zinc/05/72/51/591057251.db2.gz CAHOCCXCHKAQDK-UHFFFAOYSA-N 1 2 234.303 0.463 20 30 BCEDLO N#Cc1cnccc1C[N@H+]1CC=C[C@H]1CO ZINC000880494888 591074152 /nfs/dbraw/zinc/07/41/52/591074152.db2.gz VLFVXAULRXCPSZ-LBPRGKRZSA-N 1 2 215.256 0.686 20 30 BCEDLO N#Cc1cnccc1C[N@@H+]1CC=C[C@H]1CO ZINC000880494888 591074156 /nfs/dbraw/zinc/07/41/56/591074156.db2.gz VLFVXAULRXCPSZ-LBPRGKRZSA-N 1 2 215.256 0.686 20 30 BCEDLO C#CCN(C)C(=O)Nc1cc2n(n1)CC[N@H+](C)C2 ZINC000880818684 591144056 /nfs/dbraw/zinc/14/40/56/591144056.db2.gz ATZODHKFUCKDMB-UHFFFAOYSA-N 1 2 247.302 0.425 20 30 BCEDLO C#CCN(C)C(=O)Nc1cc2n(n1)CC[N@@H+](C)C2 ZINC000880818684 591144057 /nfs/dbraw/zinc/14/40/57/591144057.db2.gz ATZODHKFUCKDMB-UHFFFAOYSA-N 1 2 247.302 0.425 20 30 BCEDLO C=C[C@@](C)(O)c1cn(CCCn2cc[nH+]c2)nn1 ZINC000881301083 591183915 /nfs/dbraw/zinc/18/39/15/591183915.db2.gz SGCKZTGTGRLOAC-GFCCVEGCSA-N 1 2 247.302 0.958 20 30 BCEDLO C#CC1(F)CN(C(=O)[C@@H]2CCc3c[nH+]cn3C2)C1 ZINC000881937768 591280006 /nfs/dbraw/zinc/28/00/06/591280006.db2.gz OOPQRCXJGGGBLK-SNVBAGLBSA-N 1 2 247.273 0.629 20 30 BCEDLO C#CC1(F)CN(C(=O)Cc2c[nH+]cn2C)C1 ZINC000881939947 591281310 /nfs/dbraw/zinc/28/13/10/591281310.db2.gz RZUAKQWWVKJJRA-UHFFFAOYSA-N 1 2 221.235 0.146 20 30 BCEDLO CCS(=O)(=O)CC[N@H+](C)CCCC#N ZINC000129380928 591286570 /nfs/dbraw/zinc/28/65/70/591286570.db2.gz QZCSKRACWQTOKQ-UHFFFAOYSA-N 1 2 218.322 0.657 20 30 BCEDLO CCS(=O)(=O)CC[N@@H+](C)CCCC#N ZINC000129380928 591286571 /nfs/dbraw/zinc/28/65/71/591286571.db2.gz QZCSKRACWQTOKQ-UHFFFAOYSA-N 1 2 218.322 0.657 20 30 BCEDLO C#CCOCCNc1cc(CO)cc[nH+]1 ZINC000882178945 591311744 /nfs/dbraw/zinc/31/17/44/591311744.db2.gz GNTFJFUEICAOMO-UHFFFAOYSA-N 1 2 206.245 0.636 20 30 BCEDLO C=CCC[C@H](O)C[N@@H+](C)CCS(=O)(=O)CC ZINC000129523470 591320546 /nfs/dbraw/zinc/32/05/46/591320546.db2.gz FQWQJZHAFXXKNH-NSHDSACASA-N 1 2 249.376 0.680 20 30 BCEDLO C=CCC[C@H](O)C[N@H+](C)CCS(=O)(=O)CC ZINC000129523470 591320548 /nfs/dbraw/zinc/32/05/48/591320548.db2.gz FQWQJZHAFXXKNH-NSHDSACASA-N 1 2 249.376 0.680 20 30 BCEDLO C#CCC[C@H](O)CNc1cc(CO)cc[nH+]1 ZINC000882310187 591328228 /nfs/dbraw/zinc/32/82/28/591328228.db2.gz FOBJIAIAPOWPHK-NSHDSACASA-N 1 2 220.272 0.760 20 30 BCEDLO C=C(C)C[C@H](CO)NC(=O)Cc1c[nH+]cn1C ZINC000882899278 591469971 /nfs/dbraw/zinc/46/99/71/591469971.db2.gz JOCDFMREPFGZAB-SNVBAGLBSA-N 1 2 237.303 0.406 20 30 BCEDLO C#CCC1(O)CCN(c2nc(C)[nH+]c(N)n2)CC1 ZINC000882967494 591486907 /nfs/dbraw/zinc/48/69/07/591486907.db2.gz IZQWKJONSFTPNG-UHFFFAOYSA-N 1 2 247.302 0.117 20 30 BCEDLO C#CCC1(O)CCN(c2nc(N)nc(C)[nH+]2)CC1 ZINC000882967494 591486908 /nfs/dbraw/zinc/48/69/08/591486908.db2.gz IZQWKJONSFTPNG-UHFFFAOYSA-N 1 2 247.302 0.117 20 30 BCEDLO C#CC1(F)CN(C(=O)NCCn2cc[nH+]c2)C1 ZINC000883068049 591533474 /nfs/dbraw/zinc/53/34/74/591533474.db2.gz GELUOTRKLVPJTJ-UHFFFAOYSA-N 1 2 236.250 0.250 20 30 BCEDLO C#CC1(F)CN(C(=O)N[C@H]2CCn3cc[nH+]c32)C1 ZINC000883717770 591725910 /nfs/dbraw/zinc/72/59/10/591725910.db2.gz QGHMQAIBCALXDC-VIFPVBQESA-N 1 2 248.261 0.695 20 30 BCEDLO C#CC1(F)CN(C(=O)N[C@@H]2CCn3cc[nH+]c32)C1 ZINC000883717769 591726124 /nfs/dbraw/zinc/72/61/24/591726124.db2.gz QGHMQAIBCALXDC-SECBINFHSA-N 1 2 248.261 0.695 20 30 BCEDLO C[C@H]1C[N@H+](CCOC(=O)C(C)(C)C#N)CCO1 ZINC000800140904 591826968 /nfs/dbraw/zinc/82/69/68/591826968.db2.gz XYGBWMBFUXXVCT-JTQLQIEISA-N 1 2 240.303 0.800 20 30 BCEDLO C[C@H]1C[N@@H+](CCOC(=O)C(C)(C)C#N)CCO1 ZINC000800140904 591826970 /nfs/dbraw/zinc/82/69/70/591826970.db2.gz XYGBWMBFUXXVCT-JTQLQIEISA-N 1 2 240.303 0.800 20 30 BCEDLO C=CCOCC(=O)OCC[N@@H+]1CCO[C@H](C)C1 ZINC000800161907 591829768 /nfs/dbraw/zinc/82/97/68/591829768.db2.gz AIEHUGFLKJFAKA-LLVKDONJSA-N 1 2 243.303 0.453 20 30 BCEDLO C=CCOCC(=O)OCC[N@H+]1CCO[C@H](C)C1 ZINC000800161907 591829772 /nfs/dbraw/zinc/82/97/72/591829772.db2.gz AIEHUGFLKJFAKA-LLVKDONJSA-N 1 2 243.303 0.453 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)NCC(=C)Cl ZINC000884143126 591861206 /nfs/dbraw/zinc/86/12/06/591861206.db2.gz XCBXCAZWRAUVJZ-QMMMGPOBSA-N 1 2 246.694 0.302 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)N1CCCCC1 ZINC000884175500 591866247 /nfs/dbraw/zinc/86/62/47/591866247.db2.gz WEOWZXUHWPHBFM-JTQLQIEISA-N 1 2 240.303 0.446 20 30 BCEDLO C#CCSCC(=O)OCCc1c[nH+]cn1C ZINC000885900125 592107069 /nfs/dbraw/zinc/10/70/69/592107069.db2.gz SHQIAHMDLARAON-UHFFFAOYSA-N 1 2 238.312 0.872 20 30 BCEDLO C=CCNC(=O)C[NH2+][C@@H](C)c1ncco1 ZINC000886528564 592247852 /nfs/dbraw/zinc/24/78/52/592247852.db2.gz OFBHUFKQBDOUBG-QMMMGPOBSA-N 1 2 209.249 0.627 20 30 BCEDLO C=CCC1(O)CC[NH+](Cc2n[nH]c(=O)[nH]2)CC1 ZINC000886776616 592320089 /nfs/dbraw/zinc/32/00/89/592320089.db2.gz LBOPXKZNMIUGRP-UHFFFAOYSA-N 1 2 238.291 0.413 20 30 BCEDLO C#CCC1(NC(=O)[C@H]2C[N@H+](C)CCO2)CCC1 ZINC000886792570 592323782 /nfs/dbraw/zinc/32/37/82/592323782.db2.gz FQUBJAMHNHTTDH-LLVKDONJSA-N 1 2 236.315 0.379 20 30 BCEDLO C#CCC1(NC(=O)[C@H]2C[N@@H+](C)CCO2)CCC1 ZINC000886792570 592323787 /nfs/dbraw/zinc/32/37/87/592323787.db2.gz FQUBJAMHNHTTDH-LLVKDONJSA-N 1 2 236.315 0.379 20 30 BCEDLO C=CC[NH2+][C@@H](C[C@H]1CCCO1)C(=O)OC ZINC000886952345 592400632 /nfs/dbraw/zinc/40/06/32/592400632.db2.gz HGXLANJBYDYRSF-ZJUUUORDSA-N 1 2 213.277 0.873 20 30 BCEDLO C[C@]1(C#N)CN(CCn2cc[nH+]c2)CCO1 ZINC000933604551 631456947 /nfs/dbraw/zinc/45/69/47/631456947.db2.gz PREWALAHVVUNCU-NSHDSACASA-N 1 2 220.276 0.498 20 30 BCEDLO CC(C)[C@@](C)(C#N)NC(=O)C[N@@H+]1CC[C@@H]1CO ZINC000934029970 631628031 /nfs/dbraw/zinc/62/80/31/631628031.db2.gz JQLZQCIYQOAGGA-ZYHUDNBSSA-N 1 2 239.319 0.107 20 30 BCEDLO CC(C)[C@@](C)(C#N)NC(=O)C[N@H+]1CC[C@@H]1CO ZINC000934029970 631628035 /nfs/dbraw/zinc/62/80/35/631628035.db2.gz JQLZQCIYQOAGGA-ZYHUDNBSSA-N 1 2 239.319 0.107 20 30 BCEDLO C#CC1(O)C[NH+](C[C@H](OC)C2CCCC2)C1 ZINC000934450767 631841542 /nfs/dbraw/zinc/84/15/42/631841542.db2.gz RLVALKOLLYWBJF-LBPRGKRZSA-N 1 2 223.316 0.872 20 30 BCEDLO C#CC1(O)C[NH+](C[C@H](OC)C2CCC2)C1 ZINC000934450702 631842346 /nfs/dbraw/zinc/84/23/46/631842346.db2.gz OQZDBQQNALVVSI-NSHDSACASA-N 1 2 209.289 0.481 20 30 BCEDLO C#C[C@H]1CCCC[N@H+]1CCCS(C)(=O)=O ZINC000934511021 631893165 /nfs/dbraw/zinc/89/31/65/631893165.db2.gz GWIKWPLFPKLPPQ-NSHDSACASA-N 1 2 229.345 0.909 20 30 BCEDLO C#C[C@H]1CCCC[N@@H+]1CCCS(C)(=O)=O ZINC000934511021 631893167 /nfs/dbraw/zinc/89/31/67/631893167.db2.gz GWIKWPLFPKLPPQ-NSHDSACASA-N 1 2 229.345 0.909 20 30 BCEDLO CC(C)[C@H](C(=O)NO)[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000782173100 632487674 /nfs/dbraw/zinc/48/76/74/632487674.db2.gz JUFRTSOQBDADPR-OPRDCNLKSA-N 1 2 230.308 0.626 20 30 BCEDLO N#C[C@@H]1CCCN(C(=O)Cc2[nH]cc[nH+]2)C1 ZINC000928214689 635830468 /nfs/dbraw/zinc/83/04/68/635830468.db2.gz BYBCZGQAFOSPTD-VIFPVBQESA-N 1 2 218.260 0.714 20 30 BCEDLO C=C(C)C[N@H+](CC)CCS(C)(=O)=O ZINC000061758549 636050263 /nfs/dbraw/zinc/05/02/63/636050263.db2.gz PYVCGYORAXWRBJ-UHFFFAOYSA-N 1 2 205.323 0.929 20 30 BCEDLO C=C(C)C[N@@H+](CC)CCS(C)(=O)=O ZINC000061758549 636050266 /nfs/dbraw/zinc/05/02/66/636050266.db2.gz PYVCGYORAXWRBJ-UHFFFAOYSA-N 1 2 205.323 0.929 20 30 BCEDLO N#Cc1cccc(C[NH2+][C@H]2CCCN(O)C2=O)n1 ZINC000895157387 636099345 /nfs/dbraw/zinc/09/93/45/636099345.db2.gz CBHYDDJTSSQKQX-NSHDSACASA-N 1 2 246.270 0.423 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1cn(C)cn1)[C@@H]1CCCO1 ZINC000309520316 633941491 /nfs/dbraw/zinc/94/14/91/633941491.db2.gz TZPPYTAAFQKIDE-NEPJUHHUSA-N 1 2 219.288 0.691 20 30 BCEDLO Cc1cnc(CO[NH+]=C(N)CCO)s1 ZINC000186792271 634086184 /nfs/dbraw/zinc/08/61/84/634086184.db2.gz RPEQNJNCZUKPMZ-UHFFFAOYSA-N 1 2 215.278 0.623 20 30 BCEDLO CN(C)c1ccncc1C=[NH+]N1CCC[C@H]1CO ZINC000841662462 635182587 /nfs/dbraw/zinc/18/25/87/635182587.db2.gz WWXSEGOZDXHDCD-LBPRGKRZSA-N 1 2 248.330 0.938 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1CNC(=O)c1ccns1 ZINC001027914203 635212213 /nfs/dbraw/zinc/21/22/13/635212213.db2.gz OLILHAWWEPCLDO-JTQLQIEISA-N 1 2 249.339 0.971 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1CNC(=O)c1ccns1 ZINC001027914203 635212215 /nfs/dbraw/zinc/21/22/15/635212215.db2.gz OLILHAWWEPCLDO-JTQLQIEISA-N 1 2 249.339 0.971 20 30 BCEDLO C#CC[N@H+]1CCCN(C(=O)c2ncoc2C)CC1 ZINC000980797137 635274391 /nfs/dbraw/zinc/27/43/91/635274391.db2.gz KEAKMPSFNHCFAI-UHFFFAOYSA-N 1 2 247.298 0.764 20 30 BCEDLO C#CC[N@@H+]1CCCN(C(=O)c2ncoc2C)CC1 ZINC000980797137 635274396 /nfs/dbraw/zinc/27/43/96/635274396.db2.gz KEAKMPSFNHCFAI-UHFFFAOYSA-N 1 2 247.298 0.764 20 30 BCEDLO C#CCN(C(=O)Cc1c[nH+]c[nH]1)C(C)C ZINC000928622471 636208314 /nfs/dbraw/zinc/20/83/14/636208314.db2.gz CVAGNQUYPHFIQA-UHFFFAOYSA-N 1 2 205.261 0.822 20 30 BCEDLO N#CC[C@@H](NC(=O)Cn1cc[nH+]c1)C(F)(F)F ZINC000928803574 636369315 /nfs/dbraw/zinc/36/93/15/636369315.db2.gz STKFPVOCJHACKF-SSDOTTSWSA-N 1 2 246.192 0.844 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N[C@@H]1COC[C@H]1C ZINC000928900984 636481352 /nfs/dbraw/zinc/48/13/52/636481352.db2.gz FPQQNGRNOFKYJF-UTUOFQBUSA-N 1 2 236.315 0.235 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N[C@@H]1COC[C@H]1C ZINC000928900984 636481358 /nfs/dbraw/zinc/48/13/58/636481358.db2.gz FPQQNGRNOFKYJF-UTUOFQBUSA-N 1 2 236.315 0.235 20 30 BCEDLO N#CCC1(O)CN(Cc2cccc3[nH+]ccn32)C1 ZINC000191917412 636765661 /nfs/dbraw/zinc/76/56/61/636765661.db2.gz XMNOYDHBQCSMNK-UHFFFAOYSA-N 1 2 242.282 0.795 20 30 BCEDLO C#CCCCCCC[NH+]1CC2(C1)NC(=O)NC2=O ZINC000897903762 636848778 /nfs/dbraw/zinc/84/87/78/636848778.db2.gz CRCSXAHVYIYWEN-UHFFFAOYSA-N 1 2 249.314 0.464 20 30 BCEDLO C[C@@H]1C[C@H](NCC#N)CN1C(=O)Cc1[nH]cc[nH+]1 ZINC000989609780 636867758 /nfs/dbraw/zinc/86/77/58/636867758.db2.gz RVICQNMYCNGDIJ-ZJUUUORDSA-N 1 2 247.302 0.055 20 30 BCEDLO C#CCC(C)(C)C(=O)N[C@H](CO)c1c[nH+]cn1C ZINC000898888855 637064513 /nfs/dbraw/zinc/06/45/13/637064513.db2.gz MGOGTYRSUOCEOR-SNVBAGLBSA-N 1 2 249.314 0.619 20 30 BCEDLO CON=CC(=O)NCC(C)(C)n1cc[nH+]c1 ZINC000898907188 637064936 /nfs/dbraw/zinc/06/49/36/637064936.db2.gz MWWNFMQTQWAAOA-UHFFFAOYSA-N 1 2 224.264 0.367 20 30 BCEDLO C=CC[C@@H]([NH2+]CCCOC)C(=O)OC ZINC000905747210 637897215 /nfs/dbraw/zinc/89/72/15/637897215.db2.gz LLXKBQGFKFELEO-SECBINFHSA-N 1 2 201.266 0.730 20 30 BCEDLO C=CC[C@@H]([NH2+]CCCNC(C)=O)C(=O)OC ZINC000905750950 637898655 /nfs/dbraw/zinc/89/86/55/637898655.db2.gz PCMYGHZKVUYRTH-SNVBAGLBSA-N 1 2 228.292 0.220 20 30 BCEDLO C=CC[C@H]([NH2+]CC(C)(C)C(=O)OC)C(=O)OC ZINC000905767807 637923163 /nfs/dbraw/zinc/92/31/63/637923163.db2.gz PGADVYWTMGRZRC-VIFPVBQESA-N 1 2 243.303 0.893 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1cn(C2CC2)nn1 ZINC000906316240 638142477 /nfs/dbraw/zinc/14/24/77/638142477.db2.gz ANKHPTMSCGTANE-MRVPVSSYSA-N 1 2 208.265 0.250 20 30 BCEDLO C#C[C@@H](NC(=O)Cc1c[nH]c[nH+]1)[C@H]1CCCO1 ZINC000907489295 638389048 /nfs/dbraw/zinc/38/90/48/638389048.db2.gz XXPVGDGXRVBFFL-GHMZBOCLSA-N 1 2 233.271 0.249 20 30 BCEDLO Cc1cc(C)c(C(=O)NCC#CCO)c(C)[nH+]1 ZINC000908030574 638551418 /nfs/dbraw/zinc/55/14/18/638551418.db2.gz XPRFKQMZKFCDLC-UHFFFAOYSA-N 1 2 232.283 0.732 20 30 BCEDLO C/C(=C\C(=O)N1CC(C#N)C1)C[NH+]1CCOCC1 ZINC000908400540 638696001 /nfs/dbraw/zinc/69/60/01/638696001.db2.gz ZWPZGUCEXRJSIE-IZZDOVSWSA-N 1 2 249.314 0.247 20 30 BCEDLO COC(=O)[C@]1(C)CCC[N@@H+]1C[C@H](O)CC#N ZINC000930259940 639666881 /nfs/dbraw/zinc/66/68/81/639666881.db2.gz FUYCVDDZBRCKOH-KOLCDFICSA-N 1 2 226.276 0.288 20 30 BCEDLO COC(=O)[C@]1(C)CCC[N@H+]1C[C@H](O)CC#N ZINC000930259940 639666887 /nfs/dbraw/zinc/66/68/87/639666887.db2.gz FUYCVDDZBRCKOH-KOLCDFICSA-N 1 2 226.276 0.288 20 30 BCEDLO C#CC1(O)CN(C(=O)Nc2cc(C)[nH+]cc2C)C1 ZINC000930625344 639829287 /nfs/dbraw/zinc/82/92/87/639829287.db2.gz GYGPGTIOOCOMIX-UHFFFAOYSA-N 1 2 245.282 0.332 20 30 BCEDLO CC[C@H](CC#N)[NH2+][C@@H]1CCN(OC)C1=O ZINC000930692401 639862369 /nfs/dbraw/zinc/86/23/69/639862369.db2.gz FSDIDBQNUDIAFY-RKDXNWHRSA-N 1 2 211.265 0.431 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1[C@H](C)C(=O)N[C@H](C)[C@H]1C ZINC000930839782 639938009 /nfs/dbraw/zinc/93/80/09/639938009.db2.gz QFWDYPBWFMLWMJ-GWOFURMSSA-N 1 2 239.319 0.512 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1[C@H](C)C(=O)N[C@H](C)[C@H]1C ZINC000930839782 639938013 /nfs/dbraw/zinc/93/80/13/639938013.db2.gz QFWDYPBWFMLWMJ-GWOFURMSSA-N 1 2 239.319 0.512 20 30 BCEDLO C[C@@H]1C[NH+](C[C@H](O)CC#N)C[C@@H](C)C1=O ZINC000930972392 640007094 /nfs/dbraw/zinc/00/70/94/640007094.db2.gz GXWXTLUOWQFHFU-OPRDCNLKSA-N 1 2 210.277 0.418 20 30 BCEDLO C#CC1(O)CC[NH+]([C@@H](C)c2nnc(CC)[nH]2)CC1 ZINC000931150833 640077472 /nfs/dbraw/zinc/07/74/72/640077472.db2.gz BXHNTWWJDKQBPN-JTQLQIEISA-N 1 2 248.330 0.888 20 30 BCEDLO C#CC1(O)CC[NH+]([C@H](C)c2nnc(CC)[nH]2)CC1 ZINC000931150834 640077858 /nfs/dbraw/zinc/07/78/58/640077858.db2.gz BXHNTWWJDKQBPN-SNVBAGLBSA-N 1 2 248.330 0.888 20 30 BCEDLO C#CC1(O)CC[NH+]([C@H](C)C(=O)OCCC)CC1 ZINC000931144562 640078773 /nfs/dbraw/zinc/07/87/73/640078773.db2.gz ZZYPZJKVKAMCJW-LLVKDONJSA-N 1 2 239.315 0.788 20 30 BCEDLO N#CC[C@@H](O)C[N@@H+]1CCO[C@H](CCF)C1 ZINC000931258633 640115882 /nfs/dbraw/zinc/11/58/82/640115882.db2.gz FENSFUKNDWKLNQ-NXEZZACHSA-N 1 2 216.256 0.321 20 30 BCEDLO N#CC[C@@H](O)C[N@H+]1CCO[C@H](CCF)C1 ZINC000931258633 640115886 /nfs/dbraw/zinc/11/58/86/640115886.db2.gz FENSFUKNDWKLNQ-NXEZZACHSA-N 1 2 216.256 0.321 20 30 BCEDLO CC#CC[N@@H+]1Cc2nc(C)[nH]c(=O)c2C1 ZINC000931315221 640151448 /nfs/dbraw/zinc/15/14/48/640151448.db2.gz PTFYOHKXHSNVBU-UHFFFAOYSA-N 1 2 203.245 0.830 20 30 BCEDLO CC#CC[N@H+]1Cc2nc(C)[nH]c(=O)c2C1 ZINC000931315221 640151454 /nfs/dbraw/zinc/15/14/54/640151454.db2.gz PTFYOHKXHSNVBU-UHFFFAOYSA-N 1 2 203.245 0.830 20 30 BCEDLO CC#CC[NH+]1CCN(c2n[nH]c(C)n2)CC1 ZINC000931627076 640298108 /nfs/dbraw/zinc/29/81/08/640298108.db2.gz XIJHGHICZMPYCE-UHFFFAOYSA-N 1 2 219.292 0.258 20 30 BCEDLO CC1(C)CNC(=O)[C@H]1[NH2+]Cc1ccncc1C#N ZINC000931656161 640304719 /nfs/dbraw/zinc/30/47/19/640304719.db2.gz NYWHLGPOHWEFEW-LLVKDONJSA-N 1 2 244.298 0.567 20 30 BCEDLO C#CC[N@H+](CC(=O)Nc1nncs1)C(C)C ZINC000932388945 640516644 /nfs/dbraw/zinc/51/66/44/640516644.db2.gz AVELCKKJEATTQO-UHFFFAOYSA-N 1 2 238.316 0.820 20 30 BCEDLO C#CC[N@@H+](CC(=O)Nc1nncs1)C(C)C ZINC000932388945 640516646 /nfs/dbraw/zinc/51/66/46/640516646.db2.gz AVELCKKJEATTQO-UHFFFAOYSA-N 1 2 238.316 0.820 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)C2CCOCC2)C1 ZINC001030045767 640537145 /nfs/dbraw/zinc/53/71/45/640537145.db2.gz FPNOZUULCZOACU-UHFFFAOYSA-N 1 2 238.331 0.790 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)[C@H]2C[C@@H]2C)C1 ZINC001030074736 640576891 /nfs/dbraw/zinc/57/68/91/640576891.db2.gz OTIAARKERPVFGF-ONGXEEELSA-N 1 2 206.289 0.466 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)c2cnn(C)c2)C1 ZINC001030089097 640587381 /nfs/dbraw/zinc/58/73/81/640587381.db2.gz CPPLBAIBJLHSGB-UHFFFAOYSA-N 1 2 234.303 0.410 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)[C@H](C)n2cccn2)C1 ZINC001030118515 640610098 /nfs/dbraw/zinc/61/00/98/640610098.db2.gz LLPQDZRYVVOQMZ-NSHDSACASA-N 1 2 246.314 0.268 20 30 BCEDLO C=CCC[NH+]1CC(NC(=O)c2ccon2)C1 ZINC001030134038 640626097 /nfs/dbraw/zinc/62/60/97/640626097.db2.gz CWANZBNWUKRMFV-UHFFFAOYSA-N 1 2 221.260 0.665 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)[C@@H]2CCOC2)C1 ZINC001030142694 640629391 /nfs/dbraw/zinc/62/93/91/640629391.db2.gz SWCGHKIIFHWFLN-SNVBAGLBSA-N 1 2 224.304 0.399 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)[C@H]2CCOC2)C1 ZINC001030142693 640629735 /nfs/dbraw/zinc/62/97/35/640629735.db2.gz SWCGHKIIFHWFLN-JTQLQIEISA-N 1 2 224.304 0.399 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2ccnc(F)c2)C1 ZINC001030147545 640634111 /nfs/dbraw/zinc/63/41/11/640634111.db2.gz LZTIGVMRGQPTDB-UHFFFAOYSA-N 1 2 247.273 0.658 20 30 BCEDLO N#CC1CC[NH+](CN2CCOC2=S)CC1 ZINC000057823732 640644191 /nfs/dbraw/zinc/64/41/91/640644191.db2.gz ASWOOVSBSUMMPM-UHFFFAOYSA-N 1 2 225.317 0.797 20 30 BCEDLO C=CCC[NH+]1CC(NC(=O)c2cocn2)C1 ZINC001030158725 640644570 /nfs/dbraw/zinc/64/45/70/640644570.db2.gz FCDLJWICXIWQBO-UHFFFAOYSA-N 1 2 221.260 0.665 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)C[C@@H]2CCOC2)C1 ZINC001030170746 640652542 /nfs/dbraw/zinc/65/25/42/640652542.db2.gz VNUMBODMOFYHCA-NSHDSACASA-N 1 2 238.331 0.790 20 30 BCEDLO C=CC[NH+]1CC(NC(=O)C[C@@H]2CCOC2)C1 ZINC001030170580 640652725 /nfs/dbraw/zinc/65/27/25/640652725.db2.gz SZVAEYDNVFKCHN-JTQLQIEISA-N 1 2 224.304 0.399 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2cnccc2C)C1 ZINC001030176870 640661502 /nfs/dbraw/zinc/66/15/02/640661502.db2.gz KGMJMJPVRBKOOW-UHFFFAOYSA-N 1 2 243.310 0.827 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)c2cc(C#N)c[nH]2)C1 ZINC001030197129 640671840 /nfs/dbraw/zinc/67/18/40/640671840.db2.gz VGISZJLIMYOITP-UHFFFAOYSA-N 1 2 244.298 0.876 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)C2CC(F)(F)C2)C1 ZINC001030201701 640676187 /nfs/dbraw/zinc/67/61/87/640676187.db2.gz SZEUZJOVSLDKNF-UHFFFAOYSA-N 1 2 242.269 0.855 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2ncccc2C)C1 ZINC001030200332 640678515 /nfs/dbraw/zinc/67/85/15/640678515.db2.gz UIAWBONGQNKCHJ-UHFFFAOYSA-N 1 2 243.310 0.827 20 30 BCEDLO C=CC[NH+]1CC(NC(=O)C[C@@H]2CCCCO2)C1 ZINC001030205523 640681086 /nfs/dbraw/zinc/68/10/86/640681086.db2.gz GLPUSMXMLKQSHD-LBPRGKRZSA-N 1 2 238.331 0.932 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)C2=CCCC2)C1 ZINC001030211928 640684861 /nfs/dbraw/zinc/68/48/61/640684861.db2.gz JDNIXCQSKLTXPE-UHFFFAOYSA-N 1 2 218.300 0.920 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)Cc2ccoc2)C1 ZINC001030244146 640704041 /nfs/dbraw/zinc/70/40/41/640704041.db2.gz GSENGLOZQZLGQP-UHFFFAOYSA-N 1 2 232.283 0.646 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)C2(C)CC2)C1 ZINC001030352361 640782389 /nfs/dbraw/zinc/78/23/89/640782389.db2.gz LVHKLLQCWDTYPX-UHFFFAOYSA-N 1 2 206.289 0.610 20 30 BCEDLO COc1ccc(CC(N)=[NH+]OCC(N)=O)cc1 ZINC000060455601 640862197 /nfs/dbraw/zinc/86/21/97/640862197.db2.gz WIABEKUJMSPMEM-UHFFFAOYSA-N 1 2 237.259 0.012 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)[C@H]2CO[C@H](C)C2)C1 ZINC001030557323 640910850 /nfs/dbraw/zinc/91/08/50/640910850.db2.gz KIDMPDUXJBRBTE-GHMZBOCLSA-N 1 2 238.331 0.788 20 30 BCEDLO C#C[C@H]1CCCC[N@H+]1CCS(=O)(=O)CC ZINC000934512466 641181845 /nfs/dbraw/zinc/18/18/45/641181845.db2.gz NTBSMZQACKCHRX-NSHDSACASA-N 1 2 229.345 0.909 20 30 BCEDLO C#C[C@H]1CCCC[N@@H+]1CCS(=O)(=O)CC ZINC000934512466 641181848 /nfs/dbraw/zinc/18/18/48/641181848.db2.gz NTBSMZQACKCHRX-NSHDSACASA-N 1 2 229.345 0.909 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)[C@H]2C[C@H]3C[C@H]3C2)C1 ZINC001030821031 641367820 /nfs/dbraw/zinc/36/78/20/641367820.db2.gz VFZRYMZLOKIUBK-GDNZZTSVSA-N 1 2 232.327 0.856 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)[C@H]2CC[C@H](F)C2)C1 ZINC001030856495 641385024 /nfs/dbraw/zinc/38/50/24/641385024.db2.gz TZVWSHZTCKYMOU-QWRGUYRKSA-N 1 2 238.306 0.948 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)C[C@@H]2C[C@H]2C)C1 ZINC001030901935 641411163 /nfs/dbraw/zinc/41/11/63/641411163.db2.gz JDLJNKFAOWWVBM-MNOVXSKESA-N 1 2 220.316 0.856 20 30 BCEDLO C=CC[NH+]1CC(NC(=O)CC2=CCOCC2)C1 ZINC001030904077 641413541 /nfs/dbraw/zinc/41/35/41/641413541.db2.gz CIUWGVYVMZOAGE-UHFFFAOYSA-N 1 2 236.315 0.710 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)Cn2ccc(C)n2)C1 ZINC001030972812 641541860 /nfs/dbraw/zinc/54/18/60/641541860.db2.gz SEQPPSAJCHGYIJ-UHFFFAOYSA-N 1 2 248.330 0.568 20 30 BCEDLO CC#CCC[N@H+](C)CCS(C)(=O)=O ZINC000155383839 641565510 /nfs/dbraw/zinc/56/55/10/641565510.db2.gz MSQPFGPOIVZPJA-UHFFFAOYSA-N 1 2 203.307 0.376 20 30 BCEDLO CC#CCC[N@@H+](C)CCS(C)(=O)=O ZINC000155383839 641565515 /nfs/dbraw/zinc/56/55/15/641565515.db2.gz MSQPFGPOIVZPJA-UHFFFAOYSA-N 1 2 203.307 0.376 20 30 BCEDLO C=CCN(CCn1cc[nH+]c1)CC(=O)OCC ZINC000152436174 641575907 /nfs/dbraw/zinc/57/59/07/641575907.db2.gz XMACOHRAGUZRCQ-UHFFFAOYSA-N 1 2 237.303 0.934 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)[C@H]2CC23CC3)C1 ZINC001031006560 641583661 /nfs/dbraw/zinc/58/36/61/641583661.db2.gz SVADSOZRXKXHSF-LLVKDONJSA-N 1 2 218.300 0.610 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)Cn2nccc2C)C1 ZINC001031030664 641602641 /nfs/dbraw/zinc/60/26/41/641602641.db2.gz HESNVPVHDVRBSL-UHFFFAOYSA-N 1 2 246.314 0.015 20 30 BCEDLO C#CCC[NH+]1CC(N(CC)C(=O)c2cn[nH]c2)C1 ZINC000949719581 641858117 /nfs/dbraw/zinc/85/81/17/641858117.db2.gz CYXBCYYLRJLKIU-UHFFFAOYSA-N 1 2 246.314 0.579 20 30 BCEDLO C=CC[N@H+]1CCC[C@H](NC(=O)c2nc[nH]n2)[C@H]1C ZINC000994016224 641880988 /nfs/dbraw/zinc/88/09/88/641880988.db2.gz CLYLGHPACSFSHU-ZJUUUORDSA-N 1 2 249.318 0.573 20 30 BCEDLO C=CC[N@@H+]1CCC[C@H](NC(=O)c2nc[nH]n2)[C@H]1C ZINC000994016224 641880992 /nfs/dbraw/zinc/88/09/92/641880992.db2.gz CLYLGHPACSFSHU-ZJUUUORDSA-N 1 2 249.318 0.573 20 30 BCEDLO C=CCCN1CC(NC(=O)Cn2cc[nH+]c2C)C1 ZINC001031390075 642057721 /nfs/dbraw/zinc/05/77/21/642057721.db2.gz HKJURPOVSRHFKT-UHFFFAOYSA-N 1 2 248.330 0.568 20 30 BCEDLO C#C[C@@H]1CCC[N@@H+](Cc2nc(N(C)C)no2)C1 ZINC000847022209 642405068 /nfs/dbraw/zinc/40/50/68/642405068.db2.gz SRATWVAJUNPHDD-SNVBAGLBSA-N 1 2 234.303 0.981 20 30 BCEDLO C#C[C@@H]1CCC[N@H+](Cc2nc(N(C)C)no2)C1 ZINC000847022209 642405073 /nfs/dbraw/zinc/40/50/73/642405073.db2.gz SRATWVAJUNPHDD-SNVBAGLBSA-N 1 2 234.303 0.981 20 30 BCEDLO C#CC[N@H+]1CCC[C@@H](NC(=O)c2ccns2)C1 ZINC001007443565 642826795 /nfs/dbraw/zinc/82/67/95/642826795.db2.gz LTUZDWXACKAJNG-SNVBAGLBSA-N 1 2 249.339 0.971 20 30 BCEDLO C#CC[N@@H+]1CCC[C@@H](NC(=O)c2ccns2)C1 ZINC001007443565 642826799 /nfs/dbraw/zinc/82/67/99/642826799.db2.gz LTUZDWXACKAJNG-SNVBAGLBSA-N 1 2 249.339 0.971 20 30 BCEDLO C#CCC[N@H+]1CCC[C@H](NC(=O)c2nc[nH]n2)C1 ZINC001008922840 642834118 /nfs/dbraw/zinc/83/41/18/642834118.db2.gz GWWFEONGIRVPCD-JTQLQIEISA-N 1 2 247.302 0.022 20 30 BCEDLO C#CCC[N@@H+]1CCC[C@H](NC(=O)c2nc[nH]n2)C1 ZINC001008922840 642834120 /nfs/dbraw/zinc/83/41/20/642834120.db2.gz GWWFEONGIRVPCD-JTQLQIEISA-N 1 2 247.302 0.022 20 30 BCEDLO C#CC[N@H+]1CC[C@H](NC(=O)c2ncccc2O)C1 ZINC001010719177 642871768 /nfs/dbraw/zinc/87/17/68/642871768.db2.gz IZOXSXBGFDIWGT-JTQLQIEISA-N 1 2 245.282 0.225 20 30 BCEDLO C#CC[N@@H+]1CC[C@H](NC(=O)c2ncccc2O)C1 ZINC001010719177 642871771 /nfs/dbraw/zinc/87/17/71/642871771.db2.gz IZOXSXBGFDIWGT-JTQLQIEISA-N 1 2 245.282 0.225 20 30 BCEDLO CO[C@H](C)CO[NH+]=C(N)Cc1cccnc1 ZINC000181719068 642896595 /nfs/dbraw/zinc/89/65/95/642896595.db2.gz SXZGJKOVJIJLAI-SECBINFHSA-N 1 2 223.276 0.948 20 30 BCEDLO C=C(C)C[N@@H+]1CC[C@H](NC(=O)c2nc[nH]n2)C1 ZINC001015873065 642937440 /nfs/dbraw/zinc/93/74/40/642937440.db2.gz RFCZJJWIMOMPGG-VIFPVBQESA-N 1 2 235.291 0.185 20 30 BCEDLO C=C(C)C[N@H+]1CC[C@H](NC(=O)c2nc[nH]n2)C1 ZINC001015873065 642937445 /nfs/dbraw/zinc/93/74/45/642937445.db2.gz RFCZJJWIMOMPGG-VIFPVBQESA-N 1 2 235.291 0.185 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H](NC(=O)Cn2cc[nH+]c2C)C1 ZINC001016259744 642954630 /nfs/dbraw/zinc/95/46/30/642954630.db2.gz WMKBQRBEPUUIQK-GFCCVEGCSA-N 1 2 246.314 0.015 20 30 BCEDLO C#CC[N@H+]1CC[C@@H](NC(=O)Cn2ccnc2C)C1 ZINC001016259744 642954640 /nfs/dbraw/zinc/95/46/40/642954640.db2.gz WMKBQRBEPUUIQK-GFCCVEGCSA-N 1 2 246.314 0.015 20 30 BCEDLO C#CC[N@H+]1C[C@H]2CC[C@@H](C1)N2C(=O)[C@H]1CCCO1 ZINC001017332060 642975021 /nfs/dbraw/zinc/97/50/21/642975021.db2.gz SZCMBWSGPAXVCU-FRRDWIJNSA-N 1 2 248.326 0.474 20 30 BCEDLO C#CC[N@@H+]1C[C@H]2CC[C@@H](C1)N2C(=O)[C@H]1CCCO1 ZINC001017332060 642975030 /nfs/dbraw/zinc/97/50/30/642975030.db2.gz SZCMBWSGPAXVCU-FRRDWIJNSA-N 1 2 248.326 0.474 20 30 BCEDLO C#CC[N@H+]1C[C@H]2CC[C@@H](C1)N2C(=O)c1ncc[nH]1 ZINC001017533914 642977796 /nfs/dbraw/zinc/97/77/96/642977796.db2.gz UMSDFFGGQOJXRZ-PHIMTYICSA-N 1 2 244.298 0.332 20 30 BCEDLO C#CC[N@@H+]1C[C@H]2CC[C@@H](C1)N2C(=O)c1ncc[nH]1 ZINC001017533914 642977813 /nfs/dbraw/zinc/97/78/13/642977813.db2.gz UMSDFFGGQOJXRZ-PHIMTYICSA-N 1 2 244.298 0.332 20 30 BCEDLO C#CCSCCNC(=O)CCc1c[nH]c[nH+]1 ZINC000280163058 643039919 /nfs/dbraw/zinc/03/99/19/643039919.db2.gz OJXGBGCUKLNOGK-UHFFFAOYSA-N 1 2 237.328 0.825 20 30 BCEDLO C#CCSCCNC(=O)CCc1c[nH+]c[nH]1 ZINC000280163058 643039927 /nfs/dbraw/zinc/03/99/27/643039927.db2.gz OJXGBGCUKLNOGK-UHFFFAOYSA-N 1 2 237.328 0.825 20 30 BCEDLO C#CC[NH+]1CC(N2CCN(C(=O)CCC)CC2)C1 ZINC000941279162 643082235 /nfs/dbraw/zinc/08/22/35/643082235.db2.gz HMUMYNFTHXFXHM-UHFFFAOYSA-N 1 2 249.358 0.248 20 30 BCEDLO C=CC[NH+]1CCN(C(=O)CCc2ccon2)CC1 ZINC000949299092 643217244 /nfs/dbraw/zinc/21/72/44/643217244.db2.gz BBGQTDRDFWKDJY-UHFFFAOYSA-N 1 2 249.314 0.937 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1ccccn1 ZINC001032249169 643400689 /nfs/dbraw/zinc/40/06/89/643400689.db2.gz BHNGTHUBZNNZKU-RYUDHWBXSA-N 1 2 241.294 0.614 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1ccccn1 ZINC001032249169 643400691 /nfs/dbraw/zinc/40/06/91/643400691.db2.gz BHNGTHUBZNNZKU-RYUDHWBXSA-N 1 2 241.294 0.614 20 30 BCEDLO CC[N@H+](CC(=O)NC)Cc1ccc(C#N)o1 ZINC000768302483 643460959 /nfs/dbraw/zinc/46/09/59/643460959.db2.gz MBHHCWYQDZZKGK-UHFFFAOYSA-N 1 2 221.260 0.719 20 30 BCEDLO CC[N@@H+](CC(=O)NC)Cc1ccc(C#N)o1 ZINC000768302483 643460964 /nfs/dbraw/zinc/46/09/64/643460964.db2.gz MBHHCWYQDZZKGK-UHFFFAOYSA-N 1 2 221.260 0.719 20 30 BCEDLO C=CC[NH+]1CC([C@H](C)NC(=O)c2nc[nH]n2)C1 ZINC000970609345 643482398 /nfs/dbraw/zinc/48/23/98/643482398.db2.gz VQPOYZHXIYSYOQ-QMMMGPOBSA-N 1 2 235.291 0.041 20 30 BCEDLO C=C(C)C[NH+]1CC([C@@H](C)NC(=O)c2nc[nH]n2)C1 ZINC000970608003 643482541 /nfs/dbraw/zinc/48/25/41/643482541.db2.gz FBVVPQYXFQWBEA-SECBINFHSA-N 1 2 249.318 0.431 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@H](C)C1CC1 ZINC001032335013 643525203 /nfs/dbraw/zinc/52/52/03/643525203.db2.gz FWBMNBSTFPFDEZ-DRZSPHRISA-N 1 2 232.327 0.951 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@H](C)C1CC1 ZINC001032335013 643525208 /nfs/dbraw/zinc/52/52/08/643525208.db2.gz FWBMNBSTFPFDEZ-DRZSPHRISA-N 1 2 232.327 0.951 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cc[nH]c1C ZINC001032342448 643541423 /nfs/dbraw/zinc/54/14/23/643541423.db2.gz SJUOFSACJNTHIC-RYUDHWBXSA-N 1 2 243.310 0.855 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cc[nH]c1C ZINC001032342448 643541431 /nfs/dbraw/zinc/54/14/31/643541431.db2.gz SJUOFSACJNTHIC-RYUDHWBXSA-N 1 2 243.310 0.855 20 30 BCEDLO C#CC[NH+]1CCC(C(=O)O[C@H](C)C(C)=O)CC1 ZINC000735937765 643570834 /nfs/dbraw/zinc/57/08/34/643570834.db2.gz NWJSORHJTLMZTO-LLVKDONJSA-N 1 2 237.299 0.852 20 30 BCEDLO Cc1cc(C(N)=[NH+]OCC(N)=O)ccc1F ZINC000049066047 643610638 /nfs/dbraw/zinc/61/06/38/643610638.db2.gz YLFNQKBEZQXUMD-UHFFFAOYSA-N 1 2 225.223 0.256 20 30 BCEDLO C=CCOCC(=O)OCc1ccc[nH+]c1N ZINC000922417860 643991841 /nfs/dbraw/zinc/99/18/41/643991841.db2.gz JLGLYKFHFHPYAF-UHFFFAOYSA-N 1 2 222.244 0.910 20 30 BCEDLO C#CCN(C(=O)NCc1c[nH+]cn1C)C(C)C ZINC000922515497 644010876 /nfs/dbraw/zinc/01/08/76/644010876.db2.gz ARIQQPMFKWUFCN-UHFFFAOYSA-N 1 2 234.303 0.973 20 30 BCEDLO CC(C)c1noc(CO[NH+]=C(N)CCO)n1 ZINC000186790886 644145152 /nfs/dbraw/zinc/14/51/52/644145152.db2.gz XEZAVOSHBFLRDA-UHFFFAOYSA-N 1 2 228.252 0.364 20 30 BCEDLO C#CCC1([NH2+]Cc2nnn(C)n2)CCC1 ZINC000922999868 644223394 /nfs/dbraw/zinc/22/33/94/644223394.db2.gz VNYCKERHSJIWBF-UHFFFAOYSA-N 1 2 205.265 0.246 20 30 BCEDLO CC[N@H+](CCC#N)CCN1CCOC1=O ZINC000081040264 644303411 /nfs/dbraw/zinc/30/34/11/644303411.db2.gz IPRTUBTWMJIQSV-UHFFFAOYSA-N 1 2 211.265 0.674 20 30 BCEDLO CC[N@@H+](CCC#N)CCN1CCOC1=O ZINC000081040264 644303417 /nfs/dbraw/zinc/30/34/17/644303417.db2.gz IPRTUBTWMJIQSV-UHFFFAOYSA-N 1 2 211.265 0.674 20 30 BCEDLO C=CC[NH+]1CCN(C(=O)Cc2ncc[nH]2)CC1 ZINC000952401353 644385814 /nfs/dbraw/zinc/38/58/14/644385814.db2.gz MODIYGJJSQAYGY-UHFFFAOYSA-N 1 2 234.303 0.282 20 30 BCEDLO C#CC[N@H+]1CCC[C@@H](NC(=O)[C@H]2CCC(=O)C2)C1 ZINC000923554632 644497019 /nfs/dbraw/zinc/49/70/19/644497019.db2.gz PWLKJOWUQAHCOX-NWDGAFQWSA-N 1 2 248.326 0.569 20 30 BCEDLO C#CC[N@@H+]1CCC[C@@H](NC(=O)[C@H]2CCC(=O)C2)C1 ZINC000923554632 644497026 /nfs/dbraw/zinc/49/70/26/644497026.db2.gz PWLKJOWUQAHCOX-NWDGAFQWSA-N 1 2 248.326 0.569 20 30 BCEDLO C#CCNC(=O)C[N@@H+](C)Cc1cccc(C)n1 ZINC000092695987 644664591 /nfs/dbraw/zinc/66/45/91/644664591.db2.gz SJQCVKWDUMEMMR-UHFFFAOYSA-N 1 2 231.299 0.571 20 30 BCEDLO C#CCNC(=O)C[N@H+](C)Cc1cccc(C)n1 ZINC000092695987 644664595 /nfs/dbraw/zinc/66/45/95/644664595.db2.gz SJQCVKWDUMEMMR-UHFFFAOYSA-N 1 2 231.299 0.571 20 30 BCEDLO C[C@@H]1CC(NC(=O)Cc2c[nH+]cn2C)=NO1 ZINC000807171513 644861621 /nfs/dbraw/zinc/86/16/21/644861621.db2.gz UUGMVDICRRIEQE-SSDOTTSWSA-N 1 2 222.248 0.201 20 30 BCEDLO CCN1CC[N@H+](CCO[C@@H](C)C#N)C[C@@H]1C ZINC000304231580 644879307 /nfs/dbraw/zinc/87/93/07/644879307.db2.gz KYIJZFXDDFLGMB-RYUDHWBXSA-N 1 2 225.336 0.941 20 30 BCEDLO CCN1CC[N@@H+](CCO[C@@H](C)C#N)C[C@@H]1C ZINC000304231580 644879309 /nfs/dbraw/zinc/87/93/09/644879309.db2.gz KYIJZFXDDFLGMB-RYUDHWBXSA-N 1 2 225.336 0.941 20 30 BCEDLO COC(=O)[C@H]([NH2+]CCO[C@@H](C)C#N)C(C)C ZINC000304268466 644883637 /nfs/dbraw/zinc/88/36/37/644883637.db2.gz VGSRQYLMCOXLGD-VHSXEESVSA-N 1 2 228.292 0.702 20 30 BCEDLO C#CCC[N@@H+](CCOC)Cc1cncnc1OC ZINC000827827144 645086168 /nfs/dbraw/zinc/08/61/68/645086168.db2.gz PWNDZMYTPDOTKQ-UHFFFAOYSA-N 1 2 249.314 0.957 20 30 BCEDLO C#CCC[N@H+](CCOC)Cc1cncnc1OC ZINC000827827144 645086172 /nfs/dbraw/zinc/08/61/72/645086172.db2.gz PWNDZMYTPDOTKQ-UHFFFAOYSA-N 1 2 249.314 0.957 20 30 BCEDLO C#CC1CC[NH+](Cc2nc(N(C)C)no2)CC1 ZINC000830345458 645120579 /nfs/dbraw/zinc/12/05/79/645120579.db2.gz DHZUPWTZJMSRTQ-UHFFFAOYSA-N 1 2 234.303 0.981 20 30 BCEDLO CC[N@H+](CCC#N)C[C@H](O)C1(O)CCC1 ZINC000929775073 646303634 /nfs/dbraw/zinc/30/36/34/646303634.db2.gz HVQKJAYERKMEPR-JTQLQIEISA-N 1 2 212.293 0.498 20 30 BCEDLO CC[N@@H+](CCC#N)C[C@H](O)C1(O)CCC1 ZINC000929775073 646303637 /nfs/dbraw/zinc/30/36/37/646303637.db2.gz HVQKJAYERKMEPR-JTQLQIEISA-N 1 2 212.293 0.498 20 30 BCEDLO C[N@H+](CCC#N)C[C@H]1CCC2(COC2)O1 ZINC000929808595 646325669 /nfs/dbraw/zinc/32/56/69/646325669.db2.gz IOILRJJUUZBLQF-SNVBAGLBSA-N 1 2 210.277 0.780 20 30 BCEDLO C[N@@H+](CCC#N)C[C@H]1CCC2(COC2)O1 ZINC000929808595 646325672 /nfs/dbraw/zinc/32/56/72/646325672.db2.gz IOILRJJUUZBLQF-SNVBAGLBSA-N 1 2 210.277 0.780 20 30 BCEDLO C[N@H+](Cc1cncc(C#N)c1)[C@@H]1CCNC1=O ZINC000930104447 646436866 /nfs/dbraw/zinc/43/68/66/646436866.db2.gz CQHYEZNNUWWSQZ-LLVKDONJSA-N 1 2 230.271 0.274 20 30 BCEDLO C[N@@H+](Cc1cncc(C#N)c1)[C@@H]1CCNC1=O ZINC000930104447 646436872 /nfs/dbraw/zinc/43/68/72/646436872.db2.gz CQHYEZNNUWWSQZ-LLVKDONJSA-N 1 2 230.271 0.274 20 30 BCEDLO CC1(C)CNC(=O)C[N@@H+]1CCOCCC#N ZINC000339160631 711776940 /nfs/dbraw/zinc/77/69/40/711776940.db2.gz RWOCUBSFUGYYMD-UHFFFAOYSA-N 1 2 225.292 0.127 20 30 BCEDLO CC1(C)CNC(=O)C[N@H+]1CCOCCC#N ZINC000339160631 711776941 /nfs/dbraw/zinc/77/69/41/711776941.db2.gz RWOCUBSFUGYYMD-UHFFFAOYSA-N 1 2 225.292 0.127 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)[C@H]2C[C@@H]2OCC)C1 ZINC001042503961 711777645 /nfs/dbraw/zinc/77/76/45/711777645.db2.gz YRJSZKLISGOQFI-RYUDHWBXSA-N 1 2 238.331 0.740 20 30 BCEDLO C#CC1(O)CC[NH+](Cc2nccn2CC)CC1 ZINC000708133638 712182722 /nfs/dbraw/zinc/18/27/22/712182722.db2.gz IXZJHUSKJFPIOY-UHFFFAOYSA-N 1 2 233.315 0.863 20 30 BCEDLO C#CC1(O)CC[NH+](Cc2cnns2)CC1 ZINC000708152596 712183499 /nfs/dbraw/zinc/18/34/99/712183499.db2.gz QQALSAMVEXEKGQ-UHFFFAOYSA-N 1 2 223.301 0.498 20 30 BCEDLO C#CCCS(=O)(=O)N1C[C@@H](C)[N@H+](C)[C@@H](C)C1 ZINC000711064907 712277822 /nfs/dbraw/zinc/27/78/22/712277822.db2.gz HVDYNQPFOSNFOX-PHIMTYICSA-N 1 2 244.360 0.364 20 30 BCEDLO C#CCCS(=O)(=O)N1C[C@@H](C)[N@@H+](C)[C@@H](C)C1 ZINC000711064907 712277825 /nfs/dbraw/zinc/27/78/25/712277825.db2.gz HVDYNQPFOSNFOX-PHIMTYICSA-N 1 2 244.360 0.364 20 30 BCEDLO Cn1c(N)nc(Cl)c1C=[NH+]NCC(F)F ZINC000378860561 712364274 /nfs/dbraw/zinc/36/42/74/712364274.db2.gz PDACSOPWAFYPRG-UHFFFAOYSA-N 1 2 237.641 0.675 20 30 BCEDLO C#CCOCC[NH2+][C@@H](C)c1nc(C)no1 ZINC000380361141 712897023 /nfs/dbraw/zinc/89/70/23/712897023.db2.gz YMZDJBBINKDSAG-QMMMGPOBSA-N 1 2 209.249 0.678 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1ccccn1 ZINC001038009321 712898120 /nfs/dbraw/zinc/89/81/20/712898120.db2.gz UAECDCPRYHZRET-LBPRGKRZSA-N 1 2 243.310 0.909 20 30 BCEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1ccccn1 ZINC001038009321 712898121 /nfs/dbraw/zinc/89/81/21/712898121.db2.gz UAECDCPRYHZRET-LBPRGKRZSA-N 1 2 243.310 0.909 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1cn(C)nn1)[C@@H]1CCCO1 ZINC000381497897 710646258 /nfs/dbraw/zinc/64/62/58/710646258.db2.gz BQIRVTBCWNBHEB-MNOVXSKESA-N 1 2 220.276 0.086 20 30 BCEDLO C=CC[N@H+]1CC[C@@H]1CNC(=O)c1cc(C)on1 ZINC001038025239 712899299 /nfs/dbraw/zinc/89/92/99/712899299.db2.gz IYXGNGUHARKAKY-SNVBAGLBSA-N 1 2 235.287 0.973 20 30 BCEDLO C=CC[N@@H+]1CC[C@@H]1CNC(=O)c1cc(C)on1 ZINC001038025239 712899300 /nfs/dbraw/zinc/89/93/00/712899300.db2.gz IYXGNGUHARKAKY-SNVBAGLBSA-N 1 2 235.287 0.973 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1ncc[nH]1 ZINC001038232246 710680736 /nfs/dbraw/zinc/68/07/36/710680736.db2.gz UMJWJBZVYSTGNS-JTQLQIEISA-N 1 2 232.287 0.237 20 30 BCEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1ncc[nH]1 ZINC001038232246 710680739 /nfs/dbraw/zinc/68/07/39/710680739.db2.gz UMJWJBZVYSTGNS-JTQLQIEISA-N 1 2 232.287 0.237 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cc[nH]c1 ZINC001038279014 710682329 /nfs/dbraw/zinc/68/23/29/710682329.db2.gz AAFUTKOTENZMMF-LLVKDONJSA-N 1 2 217.272 0.452 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cc[nH]c1 ZINC001038279014 710682334 /nfs/dbraw/zinc/68/23/34/710682334.db2.gz AAFUTKOTENZMMF-LLVKDONJSA-N 1 2 217.272 0.452 20 30 BCEDLO C=CCC[N@@H+]1CC[C@@H]1CNC(=O)c1nc[nH]n1 ZINC001038842443 710709131 /nfs/dbraw/zinc/70/91/31/710709131.db2.gz SOKVHCOPKLNLQL-SECBINFHSA-N 1 2 235.291 0.185 20 30 BCEDLO C=CCC[N@H+]1CC[C@@H]1CNC(=O)c1nc[nH]n1 ZINC001038842443 710709133 /nfs/dbraw/zinc/70/91/33/710709133.db2.gz SOKVHCOPKLNLQL-SECBINFHSA-N 1 2 235.291 0.185 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cccnn1 ZINC001038844206 710712901 /nfs/dbraw/zinc/71/29/01/710712901.db2.gz KZDNRQTYSHZBPY-LLVKDONJSA-N 1 2 244.298 0.304 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1cccnn1 ZINC001038844206 710712904 /nfs/dbraw/zinc/71/29/04/710712904.db2.gz KZDNRQTYSHZBPY-LLVKDONJSA-N 1 2 244.298 0.304 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1nocc1C ZINC001038898114 710713774 /nfs/dbraw/zinc/71/37/74/710713774.db2.gz HJRGRYYSMUCRSO-LLVKDONJSA-N 1 2 247.298 0.810 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1nocc1C ZINC001038898114 710713778 /nfs/dbraw/zinc/71/37/78/710713778.db2.gz HJRGRYYSMUCRSO-LLVKDONJSA-N 1 2 247.298 0.810 20 30 BCEDLO C=CC[N@H+]1CC[C@H]1CNC(=O)c1nocc1C ZINC001038898702 710714145 /nfs/dbraw/zinc/71/41/45/710714145.db2.gz NAVALCFJCRZCDZ-JTQLQIEISA-N 1 2 235.287 0.973 20 30 BCEDLO C=CC[N@@H+]1CC[C@H]1CNC(=O)c1nocc1C ZINC001038898702 710714147 /nfs/dbraw/zinc/71/41/47/710714147.db2.gz NAVALCFJCRZCDZ-JTQLQIEISA-N 1 2 235.287 0.973 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)c2cn[nH]c2)C1 ZINC001042503169 710787720 /nfs/dbraw/zinc/78/77/20/710787720.db2.gz JQTSBNBZUPQISX-UHFFFAOYSA-N 1 2 232.287 0.189 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)Cn2cccn2)C1 ZINC001042475286 710786032 /nfs/dbraw/zinc/78/60/32/710786032.db2.gz PEFXKMRKTSEUIL-UHFFFAOYSA-N 1 2 234.303 0.212 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)[C@H]2CC2(F)F)C1 ZINC001042692559 710796068 /nfs/dbraw/zinc/79/60/68/710796068.db2.gz RJNZWFBGPGWUSG-SECBINFHSA-N 1 2 230.258 0.970 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)Cc2cncnc2)C1 ZINC001042668986 710796944 /nfs/dbraw/zinc/79/69/44/710796944.db2.gz BHWPTDYOXFZQSA-UHFFFAOYSA-N 1 2 246.314 0.348 20 30 BCEDLO C=C(C)C[NH+]1CC(N(C)C(=O)Cc2nnc[nH]2)C1 ZINC001044163475 710820908 /nfs/dbraw/zinc/82/09/08/710820908.db2.gz QYROCEILCBHMDO-UHFFFAOYSA-N 1 2 249.318 0.066 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)Cc2ccc[nH]2)C1 ZINC001044316769 710823138 /nfs/dbraw/zinc/82/31/38/710823138.db2.gz OACHHRHQUUWLDA-UHFFFAOYSA-N 1 2 233.315 0.886 20 30 BCEDLO C=CCN1CC(N(C)C(=O)Cn2cc[nH+]c2)C1 ZINC001044364335 710824379 /nfs/dbraw/zinc/82/43/79/710824379.db2.gz ONISEEPBTAWJHN-UHFFFAOYSA-N 1 2 234.303 0.212 20 30 BCEDLO C=CCC[NH+]1CC2(C1)CN(C(=O)CC)CCO2 ZINC001053111992 710919495 /nfs/dbraw/zinc/91/94/95/710919495.db2.gz STBVKTVPALFPDT-UHFFFAOYSA-N 1 2 238.331 0.886 20 30 BCEDLO CC[NH+]1CC2(C1)CN(C(=O)[C@H](C)C#N)CCO2 ZINC001053192298 710920006 /nfs/dbraw/zinc/92/00/06/710920006.db2.gz ZFAJKLSEDVLXLB-SNVBAGLBSA-N 1 2 237.303 0.079 20 30 BCEDLO C=C(C)C[NH+]1CC2(C1)C[C@@H](NC(C)=O)CO2 ZINC001053706431 710921096 /nfs/dbraw/zinc/92/10/96/710921096.db2.gz LOXNHIGESIHQLN-LLVKDONJSA-N 1 2 224.304 0.542 20 30 BCEDLO C=CCC[N@@H+]1CCOC[C@H]1CNC(=O)C1CC1 ZINC001050779206 710954420 /nfs/dbraw/zinc/95/44/20/710954420.db2.gz CACJQYZWMANQNX-GFCCVEGCSA-N 1 2 238.331 0.790 20 30 BCEDLO C=CCC[N@H+]1CCOC[C@H]1CNC(=O)C1CC1 ZINC001050779206 710954424 /nfs/dbraw/zinc/95/44/24/710954424.db2.gz CACJQYZWMANQNX-GFCCVEGCSA-N 1 2 238.331 0.790 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1ncc[nH]1)[C@H]1CCCO1 ZINC000389634850 711083494 /nfs/dbraw/zinc/08/34/94/711083494.db2.gz NRMBKQZXWLECIW-NXEZZACHSA-N 1 2 205.261 0.680 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1csc(C)n1 ZINC001038634094 710617008 /nfs/dbraw/zinc/61/70/08/710617008.db2.gz DOIFPPNYCMFPSH-JTQLQIEISA-N 1 2 249.339 0.889 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1csc(C)n1 ZINC001038634094 710617013 /nfs/dbraw/zinc/61/70/13/710617013.db2.gz DOIFPPNYCMFPSH-JTQLQIEISA-N 1 2 249.339 0.889 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)[C@@H]2CO[C@H](C)C2)C1 ZINC001043145017 710803900 /nfs/dbraw/zinc/80/39/00/710803900.db2.gz VWLSLBBHNHWLPA-MNOVXSKESA-N 1 2 238.331 0.740 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1csnc1C ZINC001038178548 711470547 /nfs/dbraw/zinc/47/05/47/711470547.db2.gz AJYWNWUKJNFTHN-SNVBAGLBSA-N 1 2 249.339 0.889 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1csnc1C ZINC001038178548 711470548 /nfs/dbraw/zinc/47/05/48/711470548.db2.gz AJYWNWUKJNFTHN-SNVBAGLBSA-N 1 2 249.339 0.889 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@H]1CCCO1 ZINC001038040407 711560211 /nfs/dbraw/zinc/56/02/11/711560211.db2.gz MPOUGCQREDSMLS-VXGBXAGGSA-N 1 2 236.315 0.379 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)[C@H]1CCCO1 ZINC001038040407 711560212 /nfs/dbraw/zinc/56/02/12/711560212.db2.gz MPOUGCQREDSMLS-VXGBXAGGSA-N 1 2 236.315 0.379 20 30 BCEDLO CCC[N@H+](CC(N)=O)Cc1cncc(C#N)c1 ZINC000721515478 711585885 /nfs/dbraw/zinc/58/58/85/711585885.db2.gz GVAUTUBPGRVVBO-UHFFFAOYSA-N 1 2 232.287 0.651 20 30 BCEDLO CCC[N@@H+](CC(N)=O)Cc1cncc(C#N)c1 ZINC000721515478 711585887 /nfs/dbraw/zinc/58/58/87/711585887.db2.gz GVAUTUBPGRVVBO-UHFFFAOYSA-N 1 2 232.287 0.651 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1ccnn1C ZINC001038109652 711796036 /nfs/dbraw/zinc/79/60/36/711796036.db2.gz ADYXCKLXIMZSCA-NSHDSACASA-N 1 2 246.314 0.248 20 30 BCEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1ccnn1C ZINC001038109652 711796038 /nfs/dbraw/zinc/79/60/38/711796038.db2.gz ADYXCKLXIMZSCA-NSHDSACASA-N 1 2 246.314 0.248 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)C1CC=CC1 ZINC001038132153 711801188 /nfs/dbraw/zinc/80/11/88/711801188.db2.gz DLEMSNVKMROBOA-GFCCVEGCSA-N 1 2 218.300 0.776 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)C1CC=CC1 ZINC001038132153 711801189 /nfs/dbraw/zinc/80/11/89/711801189.db2.gz DLEMSNVKMROBOA-GFCCVEGCSA-N 1 2 218.300 0.776 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)C1=COCCC1 ZINC001038099686 711825184 /nfs/dbraw/zinc/82/51/84/711825184.db2.gz MTCQDUYGRBVOOY-GFCCVEGCSA-N 1 2 234.299 0.504 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)C1=COCCC1 ZINC001038099686 711825185 /nfs/dbraw/zinc/82/51/85/711825185.db2.gz MTCQDUYGRBVOOY-GFCCVEGCSA-N 1 2 234.299 0.504 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2cncc(C)c2)C1 ZINC001030181189 711827360 /nfs/dbraw/zinc/82/73/60/711827360.db2.gz BRUHTESPUCVFNI-UHFFFAOYSA-N 1 2 243.310 0.827 20 30 BCEDLO C=CCn1cccc1C(=O)NC1C[NH+](CCO)C1 ZINC001030447765 711833901 /nfs/dbraw/zinc/83/39/01/711833901.db2.gz LGXZSPHLVXZALR-UHFFFAOYSA-N 1 2 249.314 0.080 20 30 BCEDLO C#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)[C@@]2(C)C=CCC2)C1 ZINC001077527905 711860979 /nfs/dbraw/zinc/86/09/79/711860979.db2.gz SLQMWRXYDONGCU-BZPMIXESSA-N 1 2 248.326 0.137 20 30 BCEDLO C#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)[C@@]2(C)C=CCC2)C1 ZINC001077527905 711860981 /nfs/dbraw/zinc/86/09/81/711860981.db2.gz SLQMWRXYDONGCU-BZPMIXESSA-N 1 2 248.326 0.137 20 30 BCEDLO C=CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1n[nH]nc1C ZINC001032555359 711925316 /nfs/dbraw/zinc/92/53/16/711925316.db2.gz JPIHHMLURZSNIM-UWVGGRQHSA-N 1 2 247.302 0.198 20 30 BCEDLO C=CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1n[nH]nc1C ZINC001032555359 711925318 /nfs/dbraw/zinc/92/53/18/711925318.db2.gz JPIHHMLURZSNIM-UWVGGRQHSA-N 1 2 247.302 0.198 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cc(C)n[nH]1 ZINC001038084748 711954301 /nfs/dbraw/zinc/95/43/01/711954301.db2.gz XDSRIHIXPXMYPI-JTQLQIEISA-N 1 2 232.287 0.155 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cc(C)n[nH]1 ZINC001038084748 711954303 /nfs/dbraw/zinc/95/43/03/711954303.db2.gz XDSRIHIXPXMYPI-JTQLQIEISA-N 1 2 232.287 0.155 20 30 BCEDLO C=CC[N@H+]1CC[C@H]1CNC(=O)c1ncoc1C ZINC001038090455 711959338 /nfs/dbraw/zinc/95/93/38/711959338.db2.gz WFARWJUXVXNZPG-JTQLQIEISA-N 1 2 235.287 0.973 20 30 BCEDLO C=CC[N@@H+]1CC[C@H]1CNC(=O)c1ncoc1C ZINC001038090455 711959339 /nfs/dbraw/zinc/95/93/39/711959339.db2.gz WFARWJUXVXNZPG-JTQLQIEISA-N 1 2 235.287 0.973 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1ccnc(F)c1 ZINC001038092063 711960342 /nfs/dbraw/zinc/96/03/42/711960342.db2.gz JNOJMPMRZZKHCL-LLVKDONJSA-N 1 2 247.273 0.658 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccnc(F)c1 ZINC001038092063 711960344 /nfs/dbraw/zinc/96/03/44/711960344.db2.gz JNOJMPMRZZKHCL-LLVKDONJSA-N 1 2 247.273 0.658 20 30 BCEDLO C#CC1(O)CC[NH+](Cc2ncc(C)o2)CC1 ZINC000707990251 712174493 /nfs/dbraw/zinc/17/44/93/712174493.db2.gz WGECEPZQRBDOMC-UHFFFAOYSA-N 1 2 220.272 0.943 20 30 BCEDLO CCCN[NH+]=Cc1c(N)ncnc1OC ZINC000379774280 712398524 /nfs/dbraw/zinc/39/85/24/712398524.db2.gz CCOUMIWUAIUAAY-UHFFFAOYSA-N 1 2 209.253 0.401 20 30 BCEDLO CCN(CCO)N=Cc1c[nH+]c(C)n1C ZINC000853366345 712613436 /nfs/dbraw/zinc/61/34/36/712613436.db2.gz JTZPUWKWNLTUMP-UHFFFAOYSA-N 1 2 210.281 0.377 20 30 BCEDLO C#C[C@H]([NH2+]Cc1ccno1)[C@H]1CCCO1 ZINC000380110484 712687472 /nfs/dbraw/zinc/68/74/72/712687472.db2.gz RSYJTCKBHUOPIN-WDEREUQCSA-N 1 2 206.245 0.945 20 30 BCEDLO C#CCCn1ncc2c1nc[nH+]c2NC ZINC000380290771 712861714 /nfs/dbraw/zinc/86/17/14/712861714.db2.gz BMCSISCYDJDWNL-UHFFFAOYSA-N 1 2 201.233 0.891 20 30 BCEDLO C=CC[NH+]1CCN(c2nccnc2C#N)CC1 ZINC001165033239 721863377 /nfs/dbraw/zinc/86/33/77/721863377.db2.gz HUVCEYKQOLJTPE-UHFFFAOYSA-N 1 2 229.287 0.656 20 30 BCEDLO N#CCC(=O)N1CC[NH2+][C@@H](c2ccncc2)C1 ZINC000407962307 136208266 /nfs/dbraw/zinc/20/82/66/136208266.db2.gz AKZPWSSYDISBCZ-LLVKDONJSA-N 1 2 230.271 0.468 20 30 BCEDLO C#CC[NH+](CC#C)[C@H](C)C(=O)N(CC)CC ZINC000299280236 136209229 /nfs/dbraw/zinc/20/92/29/136209229.db2.gz MZDFGYUPDYVXHT-GFCCVEGCSA-N 1 2 220.316 0.812 20 30 BCEDLO CCc1c[nH]c(CC(=O)N2CCOC[C@@H]2C#N)[nH+]1 ZINC000602111856 349444332 /nfs/dbraw/zinc/44/43/32/349444332.db2.gz VBMJEOVQBQUJGE-JTQLQIEISA-N 1 2 248.286 0.266 20 30 BCEDLO CC[C@@](C)(C#N)C(=O)NC[C@H]1COCC[N@@H+]1C ZINC000600422165 343977201 /nfs/dbraw/zinc/97/72/01/343977201.db2.gz SJYOODHBJCOTBM-JQWIXIFHSA-N 1 2 239.319 0.373 20 30 BCEDLO CC[C@@](C)(C#N)C(=O)NC[C@H]1COCC[N@H+]1C ZINC000600422165 343977202 /nfs/dbraw/zinc/97/72/02/343977202.db2.gz SJYOODHBJCOTBM-JQWIXIFHSA-N 1 2 239.319 0.373 20 30 BCEDLO CC(C)(C#N)CNC(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000602291030 349496396 /nfs/dbraw/zinc/49/63/96/349496396.db2.gz VXFYTOBZAOGUOR-SECBINFHSA-N 1 2 247.302 0.657 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)COCC(F)F ZINC000602335917 349509593 /nfs/dbraw/zinc/50/95/93/349509593.db2.gz VOODQWHPUMPRCF-JTQLQIEISA-N 1 2 249.261 0.228 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[NH+]1CCN(C2CC2)CC1 ZINC000343529421 136231125 /nfs/dbraw/zinc/23/11/25/136231125.db2.gz UZMFVNNEVSVUJW-LLVKDONJSA-N 1 2 237.347 0.457 20 30 BCEDLO C#CCCNC(=O)[C@@H]1CC(F)(F)C[NH2+]1 ZINC000307712371 349554340 /nfs/dbraw/zinc/55/43/40/349554340.db2.gz WUKPTHCDNRXDRF-ZETCQYMHSA-N 1 2 202.204 0.123 20 30 BCEDLO Cn1cnc(C[NH2+]Cc2ccc(C#N)cc2)n1 ZINC000218955002 398270160 /nfs/dbraw/zinc/27/01/60/398270160.db2.gz QFAZWEIYDJXGLS-UHFFFAOYSA-N 1 2 227.271 0.977 20 30 BCEDLO COc1c(C[NH2+]CCC#N)c(C)nn1C ZINC000166653773 361854840 /nfs/dbraw/zinc/85/48/40/361854840.db2.gz XDJQMTWAWGKJRX-UHFFFAOYSA-N 1 2 208.265 0.740 20 30 BCEDLO C[C@@H](CCC#N)C[NH+]1CC(S(C)(=O)=O)C1 ZINC000602685557 349677340 /nfs/dbraw/zinc/67/73/40/349677340.db2.gz JEGPVSBOQOHOTG-VIFPVBQESA-N 1 2 230.333 0.655 20 30 BCEDLO C[C@@H]1CC(=O)NCC[N@@H+]1Cc1cccc(C#N)n1 ZINC000602667164 349685063 /nfs/dbraw/zinc/68/50/63/349685063.db2.gz OOCBWRTUCVYYHJ-SNVBAGLBSA-N 1 2 244.298 0.664 20 30 BCEDLO C[C@@H]1CC(=O)NCC[N@H+]1Cc1cccc(C#N)n1 ZINC000602667164 349685066 /nfs/dbraw/zinc/68/50/66/349685066.db2.gz OOCBWRTUCVYYHJ-SNVBAGLBSA-N 1 2 244.298 0.664 20 30 BCEDLO N#CC[C@]1(O)CC[N@H+](Cc2ccns2)C1 ZINC000602698681 349694408 /nfs/dbraw/zinc/69/44/08/349694408.db2.gz UMJSNDADXXHNGL-JTQLQIEISA-N 1 2 223.301 0.994 20 30 BCEDLO N#CC[C@]1(O)CC[N@@H+](Cc2ccns2)C1 ZINC000602698681 349694410 /nfs/dbraw/zinc/69/44/10/349694410.db2.gz UMJSNDADXXHNGL-JTQLQIEISA-N 1 2 223.301 0.994 20 30 BCEDLO C=CCNC(=O)C[NH2+][C@@H](C)c1ccon1 ZINC000309022205 133453081 /nfs/dbraw/zinc/45/30/81/133453081.db2.gz XVNLSZHMHDQAMH-QMMMGPOBSA-N 1 2 209.249 0.627 20 30 BCEDLO C[C@@H](C(=O)N(C)CCC#N)[N@H+](C)Cc1cn[nH]c1 ZINC000085826446 342973633 /nfs/dbraw/zinc/97/36/33/342973633.db2.gz UAFCPUIIWCYUSG-JTQLQIEISA-N 1 2 249.318 0.602 20 30 BCEDLO C[C@@H](C(=O)N(C)CCC#N)[N@@H+](C)Cc1cn[nH]c1 ZINC000085826446 342973634 /nfs/dbraw/zinc/97/36/34/342973634.db2.gz UAFCPUIIWCYUSG-JTQLQIEISA-N 1 2 249.318 0.602 20 30 BCEDLO Cc1nccnc1C[NH+]1CCN(CCC#N)CC1 ZINC000602747588 349711568 /nfs/dbraw/zinc/71/15/68/349711568.db2.gz CKQMLQMTCHQGJH-UHFFFAOYSA-N 1 2 245.330 0.816 20 30 BCEDLO Cc1n[nH]cc1C[NH+]1CCN(CCC#N)CC1 ZINC000602748071 349711578 /nfs/dbraw/zinc/71/15/78/349711578.db2.gz KCOCGTUNRXLJNC-UHFFFAOYSA-N 1 2 233.319 0.749 20 30 BCEDLO CCn1nccc1C[NH+]1CCN(CCC#N)CC1 ZINC000602747587 349711754 /nfs/dbraw/zinc/71/17/54/349711754.db2.gz CKNGXSLVJBIXIU-UHFFFAOYSA-N 1 2 247.346 0.934 20 30 BCEDLO Cc1c[nH]c(CN2CCN(CCC#N)CC2)[nH+]1 ZINC000602747571 349711795 /nfs/dbraw/zinc/71/17/95/349711795.db2.gz BKQHOCPYFJZUOY-UHFFFAOYSA-N 1 2 233.319 0.749 20 30 BCEDLO N#CC1(NC(=O)Cn2cc[nH+]c2)CCCC1 ZINC000048393243 342996258 /nfs/dbraw/zinc/99/62/58/342996258.db2.gz QSUDMBWATQTCHI-UHFFFAOYSA-N 1 2 218.260 0.836 20 30 BCEDLO CC[C@H](C#N)NC(=O)C=Cc1c[nH]c[nH+]1 ZINC000492889162 529582247 /nfs/dbraw/zinc/58/22/47/529582247.db2.gz ARVPVHZVKCPOHY-TUUFMJSCSA-N 1 2 204.233 0.841 20 30 BCEDLO C[C@H](CC#N)[NH2+][C@@H](C)C(=O)NC[C@H]1CCCO1 ZINC000602861302 349772390 /nfs/dbraw/zinc/77/23/90/349772390.db2.gz GAMXLDVUWJEFQT-OUAUKWLOSA-N 1 2 239.319 0.562 20 30 BCEDLO C[C@@H]1C[N@@H+](Cc2cncn2C)C[C@H](C)N1CC#N ZINC000602861841 349773470 /nfs/dbraw/zinc/77/34/70/349773470.db2.gz MCPWXKXADOXFKG-TXEJJXNPSA-N 1 2 247.346 0.838 20 30 BCEDLO C[C@@H]1C[N@H+](Cc2cncn2C)C[C@H](C)N1CC#N ZINC000602861841 349773472 /nfs/dbraw/zinc/77/34/72/349773472.db2.gz MCPWXKXADOXFKG-TXEJJXNPSA-N 1 2 247.346 0.838 20 30 BCEDLO C[C@@H]1CN(Cc2c[nH+]cn2C)C[C@H](C)N1CC#N ZINC000602861841 349773474 /nfs/dbraw/zinc/77/34/74/349773474.db2.gz MCPWXKXADOXFKG-TXEJJXNPSA-N 1 2 247.346 0.838 20 30 BCEDLO O=C(C[C@H]1CCOC1)NCC[NH+]1CCOCC1 ZINC000329801121 136263193 /nfs/dbraw/zinc/26/31/93/136263193.db2.gz YPQZBZNNYLSKOE-LLVKDONJSA-N 1 2 242.319 0.702 20 30 BCEDLO CCOCCCNC(=O)[C@H](C)[NH2+][C@@H](C)CC#N ZINC000602862739 349774692 /nfs/dbraw/zinc/77/46/92/349774692.db2.gz LWBSHCBWTFGWLB-QWRGUYRKSA-N 1 2 241.335 0.809 20 30 BCEDLO C[C@@H]1C[N@@H+](Cc2cc[nH]n2)C[C@H](C)N1CC#N ZINC000602847353 349782362 /nfs/dbraw/zinc/78/23/62/349782362.db2.gz AOIIAKLHQLAEDB-PHIMTYICSA-N 1 2 233.319 0.828 20 30 BCEDLO C[C@@H]1C[N@H+](Cc2cc[nH]n2)C[C@H](C)N1CC#N ZINC000602847353 349782365 /nfs/dbraw/zinc/78/23/65/349782365.db2.gz AOIIAKLHQLAEDB-PHIMTYICSA-N 1 2 233.319 0.828 20 30 BCEDLO C[C@H](CC#N)[NH2+]CC(=O)N(C)Cc1cnn(C)c1 ZINC000602859931 349771835 /nfs/dbraw/zinc/77/18/35/349771835.db2.gz BJBBKJCQRLOISL-SNVBAGLBSA-N 1 2 249.318 0.270 20 30 BCEDLO Cn1cc[nH+]c1[C@H](NCC#N)C(C)(C)CO ZINC000602880200 349791013 /nfs/dbraw/zinc/79/10/13/349791013.db2.gz FJPIKCAVTIBNLU-VIFPVBQESA-N 1 2 222.292 0.593 20 30 BCEDLO C[C@@H]1C[N@@H+](Cc2cnnn2C)C[C@H](C)N1CC#N ZINC000602849732 349785010 /nfs/dbraw/zinc/78/50/10/349785010.db2.gz NCTVHQHKHOBUKO-PHIMTYICSA-N 1 2 248.334 0.233 20 30 BCEDLO C[C@@H]1C[N@H+](Cc2cnnn2C)C[C@H](C)N1CC#N ZINC000602849732 349785012 /nfs/dbraw/zinc/78/50/12/349785012.db2.gz NCTVHQHKHOBUKO-PHIMTYICSA-N 1 2 248.334 0.233 20 30 BCEDLO C=C(C)C[N@@H+]1CCO[C@@H](CNC(C)=O)C1 ZINC000172190442 187227521 /nfs/dbraw/zinc/22/75/21/187227521.db2.gz WFZWXJHRGOCBBA-NSHDSACASA-N 1 2 212.293 0.399 20 30 BCEDLO C=C(C)C[N@H+]1CCO[C@@H](CNC(C)=O)C1 ZINC000172190442 187227523 /nfs/dbraw/zinc/22/75/23/187227523.db2.gz WFZWXJHRGOCBBA-NSHDSACASA-N 1 2 212.293 0.399 20 30 BCEDLO C#CC[NH+]1CCN(C2=NC[C@H](C)S2)CC1 ZINC000175804843 187227751 /nfs/dbraw/zinc/22/77/51/187227751.db2.gz KNEFJWSSPHFNCG-JTQLQIEISA-N 1 2 223.345 0.729 20 30 BCEDLO C#CCN1CCN(C2=[NH+]C[C@H](C)S2)CC1 ZINC000175804843 187227754 /nfs/dbraw/zinc/22/77/54/187227754.db2.gz KNEFJWSSPHFNCG-JTQLQIEISA-N 1 2 223.345 0.729 20 30 BCEDLO C[C@H](CC#N)[NH2+]CC(=O)NC(=O)NC(C)(C)C ZINC000602863675 349795878 /nfs/dbraw/zinc/79/58/78/349795878.db2.gz PKBZEQPRXBZGMJ-MRVPVSSYSA-N 1 2 240.307 0.502 20 30 BCEDLO C=CCNC(=O)NC(=O)[C@@H](C)[NH2+][C@@H](C)CC#N ZINC000602864162 349796477 /nfs/dbraw/zinc/79/64/77/349796477.db2.gz QZWUXYKRYLMFAB-DTWKUNHWSA-N 1 2 238.291 0.278 20 30 BCEDLO CC#CC[NH2+]Cc1cn(C[C@@H]2CCCOC2)nn1 ZINC000640960610 362100036 /nfs/dbraw/zinc/10/00/36/362100036.db2.gz WOMAYTAUEYOHFB-LBPRGKRZSA-N 1 2 248.330 0.818 20 30 BCEDLO CCOC(=O)C[C@@H]1C[C@H](OC)C[N@@H+]1CCC#N ZINC000372273426 136269346 /nfs/dbraw/zinc/26/93/46/136269346.db2.gz MGMJWBFPODBDIN-QWRGUYRKSA-N 1 2 240.303 0.943 20 30 BCEDLO CCOC(=O)C[C@@H]1C[C@H](OC)C[N@H+]1CCC#N ZINC000372273426 136269347 /nfs/dbraw/zinc/26/93/47/136269347.db2.gz MGMJWBFPODBDIN-QWRGUYRKSA-N 1 2 240.303 0.943 20 30 BCEDLO C[C@H](CC#N)[NH2+]CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000602865561 349797911 /nfs/dbraw/zinc/79/79/11/349797911.db2.gz WIOZILUKBNKARV-SKDRFNHKSA-N 1 2 234.303 0.687 20 30 BCEDLO C#CCNC(=O)N[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000377328310 136269821 /nfs/dbraw/zinc/26/98/21/136269821.db2.gz ATUMZEXERZWFGE-MRVPVSSYSA-N 1 2 218.260 0.199 20 30 BCEDLO C#CCNC(=O)N[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000377328310 136269822 /nfs/dbraw/zinc/26/98/22/136269822.db2.gz ATUMZEXERZWFGE-MRVPVSSYSA-N 1 2 218.260 0.199 20 30 BCEDLO C#CCC[NH+]1CCN(C(=O)C(C)(C)F)CC1 ZINC000271069879 187236178 /nfs/dbraw/zinc/23/61/78/187236178.db2.gz LENYCUKKJOOSAM-UHFFFAOYSA-N 1 2 226.295 0.902 20 30 BCEDLO C[C@@H](CC#N)[NH2+][C@@H](C)C(=O)Nc1ncccn1 ZINC000602868137 349799149 /nfs/dbraw/zinc/79/91/49/349799149.db2.gz GYGDRXKRSDFGNL-IUCAKERBSA-N 1 2 233.275 0.695 20 30 BCEDLO C=CCOCC[N@@H+]1C[C@@H](C)O[C@@H](C(=O)OC)C1 ZINC000339168619 136280661 /nfs/dbraw/zinc/28/06/61/136280661.db2.gz INSXXQHRVBTKOR-GHMZBOCLSA-N 1 2 243.303 0.451 20 30 BCEDLO C=CCOCC[N@H+]1C[C@@H](C)O[C@@H](C(=O)OC)C1 ZINC000339168619 136280662 /nfs/dbraw/zinc/28/06/62/136280662.db2.gz INSXXQHRVBTKOR-GHMZBOCLSA-N 1 2 243.303 0.451 20 30 BCEDLO N#CCC[NH2+]Cc1cc(C(N)=O)cs1 ZINC000086573581 136281004 /nfs/dbraw/zinc/28/10/04/136281004.db2.gz ALMPHGDWSPWQJT-UHFFFAOYSA-N 1 2 209.274 0.850 20 30 BCEDLO CC(C)OC[C@H](O)C[N@H+](C)CCC#N ZINC000069660591 343287842 /nfs/dbraw/zinc/28/78/42/343287842.db2.gz FYQKZFMCODRJGD-SNVBAGLBSA-N 1 2 200.282 0.618 20 30 BCEDLO CC(C)OC[C@H](O)C[N@@H+](C)CCC#N ZINC000069660591 343287844 /nfs/dbraw/zinc/28/78/44/343287844.db2.gz FYQKZFMCODRJGD-SNVBAGLBSA-N 1 2 200.282 0.618 20 30 BCEDLO C=CCNC(=O)C[N@H+](C1CC1)C1COC1 ZINC000295586405 136290594 /nfs/dbraw/zinc/29/05/94/136290594.db2.gz ZXGCHATYMTWTPI-UHFFFAOYSA-N 1 2 210.277 0.152 20 30 BCEDLO C=CCNC(=O)C[N@@H+](C1CC1)C1COC1 ZINC000295586405 136290595 /nfs/dbraw/zinc/29/05/95/136290595.db2.gz ZXGCHATYMTWTPI-UHFFFAOYSA-N 1 2 210.277 0.152 20 30 BCEDLO C#CC[N@@H+](C)[C@H](C(=O)OC)C1(OC)CCC1 ZINC000298260414 343265429 /nfs/dbraw/zinc/26/54/29/343265429.db2.gz FMLKXUWUXFAFQH-SNVBAGLBSA-N 1 2 225.288 0.662 20 30 BCEDLO C#CC[N@H+](C)[C@H](C(=O)OC)C1(OC)CCC1 ZINC000298260414 343265430 /nfs/dbraw/zinc/26/54/30/343265430.db2.gz FMLKXUWUXFAFQH-SNVBAGLBSA-N 1 2 225.288 0.662 20 30 BCEDLO 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ZINC000636112212 346323350 /nfs/dbraw/zinc/32/33/50/346323350.db2.gz PSBHJZZFCZBNPP-GMTAPVOTSA-N 1 2 247.298 0.404 20 30 BCEDLO CC#CC[C@H](CO)NC(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1 ZINC000636112212 346323352 /nfs/dbraw/zinc/32/33/52/346323352.db2.gz PSBHJZZFCZBNPP-GMTAPVOTSA-N 1 2 247.298 0.404 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+](CC)CCOC ZINC000301054006 346573634 /nfs/dbraw/zinc/57/36/34/346573634.db2.gz ZKYBXSKABVRJRT-VIFPVBQESA-N 1 2 201.266 0.682 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+](CC)CCOC ZINC000301054006 346573638 /nfs/dbraw/zinc/57/36/38/346573638.db2.gz ZKYBXSKABVRJRT-VIFPVBQESA-N 1 2 201.266 0.682 20 30 BCEDLO C[C@H]([C@H](C)NC(=O)NCCF)[NH+]1CCOCC1 ZINC000331228307 133638436 /nfs/dbraw/zinc/63/84/36/133638436.db2.gz GHLGVKSCROEWLR-VHSXEESVSA-N 1 2 247.314 0.569 20 30 BCEDLO Cn1cc[nH+]c1CNC(=O)c1cccc(C#N)n1 ZINC000589388137 346695259 /nfs/dbraw/zinc/69/52/59/346695259.db2.gz PLDIICWIDPXKMO-UHFFFAOYSA-N 1 2 241.254 0.617 20 30 BCEDLO Cc1cc(C[NH+]2CCN(CCC#N)CC2)ncn1 ZINC000589988440 346761867 /nfs/dbraw/zinc/76/18/67/346761867.db2.gz FUPZBMXRXVPNLE-UHFFFAOYSA-N 1 2 245.330 0.816 20 30 BCEDLO N#CC1CN(C(=O)CCCn2cc[nH+]c2)C1 ZINC000590480987 347345755 /nfs/dbraw/zinc/34/57/55/347345755.db2.gz FSMMSXHHQVFLJM-UHFFFAOYSA-N 1 2 218.260 0.645 20 30 BCEDLO N#CC1CN(C(=O)CCc2c[nH+]c[nH]2)C1 ZINC000590485806 347374574 /nfs/dbraw/zinc/37/45/74/347374574.db2.gz PPKGJEHQUHWXTN-UHFFFAOYSA-N 1 2 204.233 0.324 20 30 BCEDLO N#CC1CN(C(=O)CCc2c[nH]c[nH+]2)C1 ZINC000590485806 347374577 /nfs/dbraw/zinc/37/45/77/347374577.db2.gz PPKGJEHQUHWXTN-UHFFFAOYSA-N 1 2 204.233 0.324 20 30 BCEDLO C#CC[NH+](CC#C)[C@@H]1CCCN(C(C)C)C1=O ZINC000192608477 347379124 /nfs/dbraw/zinc/37/91/24/347379124.db2.gz ZXPQWWMEHPALQO-CYBMUJFWSA-N 1 2 232.327 0.954 20 30 BCEDLO C=C(C)CCNC(=O)NC[C@H]1COCC[N@H+]1C ZINC000624152967 347392374 /nfs/dbraw/zinc/39/23/74/347392374.db2.gz PLHQMHCRIYJLKH-NSHDSACASA-N 1 2 241.335 0.582 20 30 BCEDLO C=C(C)CCNC(=O)NC[C@H]1COCC[N@@H+]1C ZINC000624152967 347392377 /nfs/dbraw/zinc/39/23/77/347392377.db2.gz PLHQMHCRIYJLKH-NSHDSACASA-N 1 2 241.335 0.582 20 30 BCEDLO C=C[C@@](C)(O)C(=O)N(C)Cc1c[nH+]c[nH]1 ZINC000616921878 347450931 /nfs/dbraw/zinc/45/09/31/347450931.db2.gz GYRMADHXKSWWLS-SNVBAGLBSA-N 1 2 209.249 0.305 20 30 BCEDLO C=C[C@@](C)(O)C(=O)N(C)Cc1c[nH]c[nH+]1 ZINC000616921878 347450936 /nfs/dbraw/zinc/45/09/36/347450936.db2.gz GYRMADHXKSWWLS-SNVBAGLBSA-N 1 2 209.249 0.305 20 30 BCEDLO Cn1cc(C[NH+]2CCOCC2)cc(C#N)c1=O ZINC000590595944 347478618 /nfs/dbraw/zinc/47/86/18/347478618.db2.gz CCUWSYVCBHWDLX-UHFFFAOYSA-N 1 2 233.271 0.089 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1CC[C@H](C(=O)N(C)C)C1 ZINC000591048053 347615348 /nfs/dbraw/zinc/61/53/48/347615348.db2.gz FMRIFRMDYLOSDL-UWVGGRQHSA-N 1 2 240.303 0.124 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1CC[C@H](C(=O)N(C)C)C1 ZINC000591048053 347615352 /nfs/dbraw/zinc/61/53/52/347615352.db2.gz FMRIFRMDYLOSDL-UWVGGRQHSA-N 1 2 240.303 0.124 20 30 BCEDLO C=C[C@@H]([NH2+]CCCCS(C)(=O)=O)C(=O)OC ZINC000591609790 347683156 /nfs/dbraw/zinc/68/31/56/347683156.db2.gz WHIAVQYLXHMPNR-SECBINFHSA-N 1 2 249.332 0.128 20 30 BCEDLO CC(C)[NH+]1CC(NC(=O)[C@@]2(C#N)C[C@@H]2C)C1 ZINC000334500722 347689747 /nfs/dbraw/zinc/68/97/47/347689747.db2.gz UGVNPRSMSXLTQW-JOYOIKCWSA-N 1 2 221.304 0.745 20 30 BCEDLO CN(CCc1ccccn1)C(=O)C[NH2+]CCC#N ZINC000591736210 347694958 /nfs/dbraw/zinc/69/49/58/347694958.db2.gz FCBOCXHGGKXWTG-UHFFFAOYSA-N 1 2 246.314 0.586 20 30 BCEDLO Cc1cc(NC[C@@H]2CCCC(=O)N2)c(C#N)c[nH+]1 ZINC000591824410 347702110 /nfs/dbraw/zinc/70/21/10/347702110.db2.gz JMPAMTJOGVQWQF-NSHDSACASA-N 1 2 244.298 0.764 20 30 BCEDLO Cc1cn2c([nH+]1)CN(c1cncc(C#N)n1)CC2 ZINC000591929079 347719951 /nfs/dbraw/zinc/71/99/51/347719951.db2.gz IFFJTAYLAUOYAJ-UHFFFAOYSA-N 1 2 240.270 0.873 20 30 BCEDLO Cc1cc(N2CC[C@](O)(CC#N)C2)nc[nH+]1 ZINC000591976400 347723599 /nfs/dbraw/zinc/72/35/99/347723599.db2.gz NUTGIARMAVLCET-LLVKDONJSA-N 1 2 218.260 0.640 20 30 BCEDLO CCNC(=O)C(C)(C)[NH2+]Cc1ccncc1C#N ZINC000592124508 347738331 /nfs/dbraw/zinc/73/83/31/347738331.db2.gz FYEKLIKEUSBJTB-UHFFFAOYSA-N 1 2 246.314 0.958 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1CC[C@@H](O)C(C)(C)C1 ZINC000380874889 347807973 /nfs/dbraw/zinc/80/79/73/347807973.db2.gz OAZOIEANJNHMLZ-VHSXEESVSA-N 1 2 227.304 0.807 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1CC[C@@H](O)C(C)(C)C1 ZINC000380874889 347807977 /nfs/dbraw/zinc/80/79/77/347807977.db2.gz OAZOIEANJNHMLZ-VHSXEESVSA-N 1 2 227.304 0.807 20 30 BCEDLO CC[C@@H]1C[N@H+](CC(=O)NCC#N)[C@H](CC)CO1 ZINC000593058028 347848073 /nfs/dbraw/zinc/84/80/73/347848073.db2.gz ICQQLIWJMHGVGD-GHMZBOCLSA-N 1 2 239.319 0.516 20 30 BCEDLO CC[C@@H]1C[N@@H+](CC(=O)NCC#N)[C@H](CC)CO1 ZINC000593058028 347848076 /nfs/dbraw/zinc/84/80/76/347848076.db2.gz ICQQLIWJMHGVGD-GHMZBOCLSA-N 1 2 239.319 0.516 20 30 BCEDLO N#CCCC[N@H+]1C[C@H]2CCS(=O)(=O)[C@@H]2C1 ZINC000353129689 347836114 /nfs/dbraw/zinc/83/61/14/347836114.db2.gz VASFERSNNRFKGD-NXEZZACHSA-N 1 2 228.317 0.409 20 30 BCEDLO N#CCCC[N@@H+]1C[C@H]2CCS(=O)(=O)[C@@H]2C1 ZINC000353129689 347836115 /nfs/dbraw/zinc/83/61/15/347836115.db2.gz VASFERSNNRFKGD-NXEZZACHSA-N 1 2 228.317 0.409 20 30 BCEDLO CC[C@@H](C#N)C(=O)N[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000593540585 347909539 /nfs/dbraw/zinc/90/95/39/347909539.db2.gz CKFADOIZPPIGEQ-DTWKUNHWSA-N 1 2 232.287 0.933 20 30 BCEDLO CC[C@@H](C#N)C(=O)N[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000593540585 347909544 /nfs/dbraw/zinc/90/95/44/347909544.db2.gz CKFADOIZPPIGEQ-DTWKUNHWSA-N 1 2 232.287 0.933 20 30 BCEDLO CC[C@H](C#N)C(=O)N[C@@H]1CCn2cc[nH+]c2C1 ZINC000593618795 347915849 /nfs/dbraw/zinc/91/58/49/347915849.db2.gz VDIMFKHCGRTMCD-NXEZZACHSA-N 1 2 232.287 0.864 20 30 BCEDLO CC[C@@H](CC#N)[NH2+]CC(=O)Nc1ccncc1 ZINC000594010394 347985617 /nfs/dbraw/zinc/98/56/17/347985617.db2.gz BMDQRIXRTLDHMC-JTQLQIEISA-N 1 2 232.287 0.724 20 30 BCEDLO CC[C@H](CC#N)[NH2+]CC(=O)Nc1ccncc1 ZINC000594010395 347985744 /nfs/dbraw/zinc/98/57/44/347985744.db2.gz BMDQRIXRTLDHMC-SNVBAGLBSA-N 1 2 232.287 0.724 20 30 BCEDLO N#CCCCCC(=O)NCC[NH+]1CCOCC1 ZINC000594209506 348022404 /nfs/dbraw/zinc/02/24/04/348022404.db2.gz QKKGVPFWZQFMOP-UHFFFAOYSA-N 1 2 239.319 0.519 20 30 BCEDLO N#Cc1ccc(N2CCn3c[nH+]cc3C2)nc1N ZINC000594580123 348075644 /nfs/dbraw/zinc/07/56/44/348075644.db2.gz YJLQNEIWFNLFPE-UHFFFAOYSA-N 1 2 240.270 0.752 20 30 BCEDLO C=C[C@H]([NH2+]CC[C@H](COC)OC)C(=O)OC ZINC000594710342 348104390 /nfs/dbraw/zinc/10/43/90/348104390.db2.gz KAVSOOBONUDRBH-ZJUUUORDSA-N 1 2 231.292 0.355 20 30 BCEDLO CC(C)(C)n1nnc(C[NH2+]CCCC#N)n1 ZINC000594941967 348143706 /nfs/dbraw/zinc/14/37/06/348143706.db2.gz DNSYZDMYMIRWPT-UHFFFAOYSA-N 1 2 222.296 0.821 20 30 BCEDLO CCN1CC[C@H]([N@H+](C)C[C@H](C)C#N)C1=O ZINC000595301724 348219511 /nfs/dbraw/zinc/21/95/11/348219511.db2.gz NPCFYWGWLLMNHF-ZJUUUORDSA-N 1 2 209.293 0.699 20 30 BCEDLO CCN1CC[C@H]([N@@H+](C)C[C@H](C)C#N)C1=O ZINC000595301724 348219514 /nfs/dbraw/zinc/21/95/14/348219514.db2.gz NPCFYWGWLLMNHF-ZJUUUORDSA-N 1 2 209.293 0.699 20 30 BCEDLO C=C(C)C[N@@H+](C)[C@H](CCC(=O)OC)C(=O)OC ZINC000595425199 348246855 /nfs/dbraw/zinc/24/68/55/348246855.db2.gz ZGMWSFFLCVKXOX-SNVBAGLBSA-N 1 2 243.303 0.989 20 30 BCEDLO C=C(C)C[N@H+](C)[C@H](CCC(=O)OC)C(=O)OC ZINC000595425199 348246856 /nfs/dbraw/zinc/24/68/56/348246856.db2.gz ZGMWSFFLCVKXOX-SNVBAGLBSA-N 1 2 243.303 0.989 20 30 BCEDLO CCN1OC[C@@H]([NH+]2CCC(C)(C#N)CC2)C1=O ZINC000595427623 348247525 /nfs/dbraw/zinc/24/75/25/348247525.db2.gz AHDSYYDHRRYWCT-SNVBAGLBSA-N 1 2 237.303 0.774 20 30 BCEDLO CCN1OC[C@H]([NH+]2CCC(CC#N)CC2)C1=O ZINC000595428453 348247769 /nfs/dbraw/zinc/24/77/69/348247769.db2.gz CWBJCFYUPOZGQB-NSHDSACASA-N 1 2 237.303 0.774 20 30 BCEDLO CO[C@@H](C[NH+]1CC(C)(C#N)C1)[C@H]1CCOC1 ZINC000595465277 348257779 /nfs/dbraw/zinc/25/77/79/348257779.db2.gz BJJWBDGTAIKIHJ-QWRGUYRKSA-N 1 2 224.304 0.883 20 30 BCEDLO C[C@H]1C[N@H+](CCc2ccc(C#N)cc2)CC(=O)N1 ZINC000595515785 348259776 /nfs/dbraw/zinc/25/97/76/348259776.db2.gz AQXQZZLHAWQDDL-NSHDSACASA-N 1 2 243.310 0.921 20 30 BCEDLO C[C@H]1C[N@@H+](CCc2ccc(C#N)cc2)CC(=O)N1 ZINC000595515785 348259778 /nfs/dbraw/zinc/25/97/78/348259778.db2.gz AQXQZZLHAWQDDL-NSHDSACASA-N 1 2 243.310 0.921 20 30 BCEDLO CCN1CC[C@H]([N@H+](CC)CCC#N)C1=O ZINC000595331799 348228277 /nfs/dbraw/zinc/22/82/77/348228277.db2.gz DCEPMYUBYBIERP-JTQLQIEISA-N 1 2 209.293 0.843 20 30 BCEDLO CCN1CC[C@H]([N@@H+](CC)CCC#N)C1=O ZINC000595331799 348228279 /nfs/dbraw/zinc/22/82/79/348228279.db2.gz DCEPMYUBYBIERP-JTQLQIEISA-N 1 2 209.293 0.843 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)CC(=O)N[C@@H](C(C)=O)C(C)C ZINC000491792367 362858766 /nfs/dbraw/zinc/85/87/66/362858766.db2.gz FMERTBIQSJYFSY-GXFFZTMASA-N 1 2 238.331 0.670 20 30 BCEDLO C#C[C@H](C)[N@H+](C)CC(=O)N[C@@H](C(C)=O)C(C)C ZINC000491792367 362858771 /nfs/dbraw/zinc/85/87/71/362858771.db2.gz FMERTBIQSJYFSY-GXFFZTMASA-N 1 2 238.331 0.670 20 30 BCEDLO N#CCCN1CC[NH+](Cc2cn[nH]c2)CC1 ZINC000595391687 348236865 /nfs/dbraw/zinc/23/68/65/348236865.db2.gz MYABUFCVHPNLDU-UHFFFAOYSA-N 1 2 219.292 0.441 20 30 BCEDLO C[N@@H+](CCc1cn[nH]n1)CC(C)(C)C#N ZINC000595503230 348263726 /nfs/dbraw/zinc/26/37/26/348263726.db2.gz YVEPDCYHKAYHMD-UHFFFAOYSA-N 1 2 207.281 0.829 20 30 BCEDLO C[N@H+](CCOCCC#N)Cc1n[nH]c(=O)o1 ZINC000595546595 348268041 /nfs/dbraw/zinc/26/80/41/348268041.db2.gz PGKPKMDPRGHLRP-UHFFFAOYSA-N 1 2 226.236 0.137 20 30 BCEDLO C[N@@H+](CCOCCC#N)Cc1n[nH]c(=O)o1 ZINC000595546595 348268043 /nfs/dbraw/zinc/26/80/43/348268043.db2.gz PGKPKMDPRGHLRP-UHFFFAOYSA-N 1 2 226.236 0.137 20 30 BCEDLO COC(=O)[C@](C)(CO)[NH2+]CCCC(C)(C)C#N ZINC000595525464 348270918 /nfs/dbraw/zinc/27/09/18/348270918.db2.gz AEBDGABNTITWGO-LBPRGKRZSA-N 1 2 242.319 0.830 20 30 BCEDLO CC[C@H](CC#N)[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1OC ZINC000595531365 348273672 /nfs/dbraw/zinc/27/36/72/348273672.db2.gz XQXMCNGUJUVWAK-BBBLOLIVSA-N 1 2 246.332 0.080 20 30 BCEDLO CC[C@@H](CC#N)[NH2+][C@@H]1CON(CC)C1=O ZINC000595531302 348273679 /nfs/dbraw/zinc/27/36/79/348273679.db2.gz WJRJICOXWFBQTA-DTWKUNHWSA-N 1 2 211.265 0.431 20 30 BCEDLO CCc1nnc([C@@H](C)[N@@H+]2CC[C@](O)(CC#N)C2)[nH]1 ZINC000595560498 348281075 /nfs/dbraw/zinc/28/10/75/348281075.db2.gz YTIPAMRSXYQWDI-BXKDBHETSA-N 1 2 249.318 0.779 20 30 BCEDLO CCc1nnc([C@@H](C)[N@H+]2CC[C@](O)(CC#N)C2)[nH]1 ZINC000595560498 348281076 /nfs/dbraw/zinc/28/10/76/348281076.db2.gz YTIPAMRSXYQWDI-BXKDBHETSA-N 1 2 249.318 0.779 20 30 BCEDLO C[N@H+](CCc1c[nH]nn1)CC(C)(C)C#N ZINC000595503230 348263716 /nfs/dbraw/zinc/26/37/16/348263716.db2.gz YVEPDCYHKAYHMD-UHFFFAOYSA-N 1 2 207.281 0.829 20 30 BCEDLO C[N@@H+](CCc1c[nH]nn1)CC(C)(C)C#N ZINC000595503230 348263718 /nfs/dbraw/zinc/26/37/18/348263718.db2.gz YVEPDCYHKAYHMD-UHFFFAOYSA-N 1 2 207.281 0.829 20 30 BCEDLO C[N@H+](CCc1cn[nH]n1)CC(C)(C)C#N ZINC000595503230 348263723 /nfs/dbraw/zinc/26/37/23/348263723.db2.gz YVEPDCYHKAYHMD-UHFFFAOYSA-N 1 2 207.281 0.829 20 30 BCEDLO C[C@@H]1COC2(CCC2)C[N@@H+]1CC(=O)NCC#N ZINC000595673147 348309294 /nfs/dbraw/zinc/30/92/94/348309294.db2.gz BNJYIXITFQBZLS-SNVBAGLBSA-N 1 2 237.303 0.270 20 30 BCEDLO C[C@@H]1COC2(CCC2)C[N@H+]1CC(=O)NCC#N ZINC000595673147 348309296 /nfs/dbraw/zinc/30/92/96/348309296.db2.gz BNJYIXITFQBZLS-SNVBAGLBSA-N 1 2 237.303 0.270 20 30 BCEDLO C[C@H](C#N)[N@H+](CC[C@H]1CCNC1=O)C1CC1 ZINC000595710125 348321984 /nfs/dbraw/zinc/32/19/84/348321984.db2.gz NCEJRBFGTABNTO-NXEZZACHSA-N 1 2 221.304 0.889 20 30 BCEDLO C[C@H](C#N)[N@@H+](CC[C@H]1CCNC1=O)C1CC1 ZINC000595710125 348321988 /nfs/dbraw/zinc/32/19/88/348321988.db2.gz NCEJRBFGTABNTO-NXEZZACHSA-N 1 2 221.304 0.889 20 30 BCEDLO C[C@@H](C#N)N(CC[NH+]1CCOCC1)C1CC1 ZINC000595722059 348328516 /nfs/dbraw/zinc/32/85/16/348328516.db2.gz YSVSYOPMKRGIIC-NSHDSACASA-N 1 2 223.320 0.695 20 30 BCEDLO CC[N@H+](C[C@H](O)Cn1cccn1)[C@@H](C)C#N ZINC000595812227 348351583 /nfs/dbraw/zinc/35/15/83/348351583.db2.gz DDBMLOKUYBUUIL-QWRGUYRKSA-N 1 2 222.292 0.478 20 30 BCEDLO CC[N@@H+](C[C@H](O)Cn1cccn1)[C@@H](C)C#N ZINC000595812227 348351588 /nfs/dbraw/zinc/35/15/88/348351588.db2.gz DDBMLOKUYBUUIL-QWRGUYRKSA-N 1 2 222.292 0.478 20 30 BCEDLO C[C@@H](CCC#N)[N@H+](C)Cc1cn(C)nn1 ZINC000595760335 348332853 /nfs/dbraw/zinc/33/28/53/348332853.db2.gz RPFDKJYJDPKJIK-VIFPVBQESA-N 1 2 207.281 0.939 20 30 BCEDLO C[C@@H](CCC#N)[N@@H+](C)Cc1cn(C)nn1 ZINC000595760335 348332855 /nfs/dbraw/zinc/33/28/55/348332855.db2.gz RPFDKJYJDPKJIK-VIFPVBQESA-N 1 2 207.281 0.939 20 30 BCEDLO C[C@]1(C#N)CC[N@H+](CC(=O)NC2CC2)C1 ZINC000595833299 348367400 /nfs/dbraw/zinc/36/74/00/348367400.db2.gz BXHUYQHYDFGDIY-LLVKDONJSA-N 1 2 207.277 0.501 20 30 BCEDLO C[C@]1(C#N)CC[N@@H+](CC(=O)NC2CC2)C1 ZINC000595833299 348367403 /nfs/dbraw/zinc/36/74/03/348367403.db2.gz BXHUYQHYDFGDIY-LLVKDONJSA-N 1 2 207.277 0.501 20 30 BCEDLO C[C@]1(C#N)CC[N@H+](CC(=O)N2CCC2)C1 ZINC000595833681 348367436 /nfs/dbraw/zinc/36/74/36/348367436.db2.gz ILQMGYYOBUEXKI-LLVKDONJSA-N 1 2 207.277 0.454 20 30 BCEDLO C[C@]1(C#N)CC[N@@H+](CC(=O)N2CCC2)C1 ZINC000595833681 348367438 /nfs/dbraw/zinc/36/74/38/348367438.db2.gz ILQMGYYOBUEXKI-LLVKDONJSA-N 1 2 207.277 0.454 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1CCC2(COC2)C1 ZINC000595833454 348367542 /nfs/dbraw/zinc/36/75/42/348367542.db2.gz JOUYGQDYGIWEEV-VIFPVBQESA-N 1 2 211.261 0.436 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1CCC2(COC2)C1 ZINC000595833454 348367545 /nfs/dbraw/zinc/36/75/45/348367545.db2.gz JOUYGQDYGIWEEV-VIFPVBQESA-N 1 2 211.261 0.436 20 30 BCEDLO C[C@H](C(=O)N(C)CCC#N)[N@@H+]1CC[C@](C)(C#N)C1 ZINC000595834122 348367726 /nfs/dbraw/zinc/36/77/26/348367726.db2.gz JTHQLKCFIQVCAV-DGCLKSJQSA-N 1 2 248.330 0.983 20 30 BCEDLO C[C@H](C(=O)N(C)CCC#N)[N@H+]1CC[C@](C)(C#N)C1 ZINC000595834122 348367730 /nfs/dbraw/zinc/36/77/30/348367730.db2.gz JTHQLKCFIQVCAV-DGCLKSJQSA-N 1 2 248.330 0.983 20 30 BCEDLO C=CCC[C@@H](O)C[NH2+]C(C)(C)C(=O)OC ZINC000268528845 166297573 /nfs/dbraw/zinc/29/75/73/166297573.db2.gz HYXIXHOZOOCVAU-SECBINFHSA-N 1 2 215.293 0.855 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CC[C@](C)(C#N)C1 ZINC000595835809 348370056 /nfs/dbraw/zinc/37/00/56/348370056.db2.gz UOFMHGVUQLSYCS-LLVKDONJSA-N 1 2 207.277 0.524 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CC[C@](C)(C#N)C1 ZINC000595835809 348370057 /nfs/dbraw/zinc/37/00/57/348370057.db2.gz UOFMHGVUQLSYCS-LLVKDONJSA-N 1 2 207.277 0.524 20 30 BCEDLO C[C@H](C[N@@H+]1CC[C@](C)(C#N)C1)CS(C)(=O)=O ZINC000595838040 348371793 /nfs/dbraw/zinc/37/17/93/348371793.db2.gz PRXUQIIQKKVZQK-GHMZBOCLSA-N 1 2 244.360 0.903 20 30 BCEDLO C[C@H](C[N@H+]1CC[C@](C)(C#N)C1)CS(C)(=O)=O ZINC000595838040 348371795 /nfs/dbraw/zinc/37/17/95/348371795.db2.gz PRXUQIIQKKVZQK-GHMZBOCLSA-N 1 2 244.360 0.903 20 30 BCEDLO CN1CC[C@H]([N@@H+]2CC[C@](C)(C#N)C2)C1=O ZINC000595839315 348372332 /nfs/dbraw/zinc/37/23/32/348372332.db2.gz HTMAKUNWIMMBFV-GXSJLCMTSA-N 1 2 207.277 0.453 20 30 BCEDLO CN1CC[C@H]([N@H+]2CC[C@](C)(C#N)C2)C1=O ZINC000595839315 348372333 /nfs/dbraw/zinc/37/23/33/348372333.db2.gz HTMAKUNWIMMBFV-GXSJLCMTSA-N 1 2 207.277 0.453 20 30 BCEDLO CN(C(=O)C[N@@H+]1CC[C@](C)(C#N)C1)C1CC1 ZINC000595840178 348373179 /nfs/dbraw/zinc/37/31/79/348373179.db2.gz OJSAJCWLGBCPQA-GFCCVEGCSA-N 1 2 221.304 0.843 20 30 BCEDLO CN(C(=O)C[N@H+]1CC[C@](C)(C#N)C1)C1CC1 ZINC000595840178 348373180 /nfs/dbraw/zinc/37/31/80/348373180.db2.gz OJSAJCWLGBCPQA-GFCCVEGCSA-N 1 2 221.304 0.843 20 30 BCEDLO C[C@@]1(C#N)CCN(CC[NH+]2CCOCC2)C1 ZINC000595839985 348373662 /nfs/dbraw/zinc/37/36/62/348373662.db2.gz NFQCNPSAFODKSK-LBPRGKRZSA-N 1 2 223.320 0.554 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1nc(C(=O)OC)cs1 ZINC000595873148 348386543 /nfs/dbraw/zinc/38/65/43/348386543.db2.gz LVHAPOPCDLXMKB-SSDOTTSWSA-N 1 2 242.300 0.566 20 30 BCEDLO C[C@]1(C#N)CC[N@@H+]([C@@H]2CC(=O)N(C3CC3)C2=O)C1 ZINC000596010465 348412886 /nfs/dbraw/zinc/41/28/86/348412886.db2.gz AQJNAAABFJMQDE-ZWNOBZJWSA-N 1 2 247.298 0.512 20 30 BCEDLO C[C@]1(C#N)CC[N@H+]([C@@H]2CC(=O)N(C3CC3)C2=O)C1 ZINC000596010465 348412890 /nfs/dbraw/zinc/41/28/90/348412890.db2.gz AQJNAAABFJMQDE-ZWNOBZJWSA-N 1 2 247.298 0.512 20 30 BCEDLO C=CCC[C@H](O)C[NH2+][C@@H](C)c1ncn(C)n1 ZINC000275585640 166303706 /nfs/dbraw/zinc/30/37/06/166303706.db2.gz QCSJMPKMAGGLKI-UWVGGRQHSA-N 1 2 224.308 0.793 20 30 BCEDLO CC[C@H](C#N)NC(=O)[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000597040793 348648848 /nfs/dbraw/zinc/64/88/48/348648848.db2.gz ZRBNIEQHQRPADO-RKDXNWHRSA-N 1 2 232.287 0.933 20 30 BCEDLO CC[C@H](C#N)NC(=O)[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000597040793 348648850 /nfs/dbraw/zinc/64/88/50/348648850.db2.gz ZRBNIEQHQRPADO-RKDXNWHRSA-N 1 2 232.287 0.933 20 30 BCEDLO C[C@H](CC#N)C(=O)NCCn1cc[nH+]c1 ZINC000596795120 348622851 /nfs/dbraw/zinc/62/28/51/348622851.db2.gz XDPQVVPXCLWUEQ-SECBINFHSA-N 1 2 206.249 0.549 20 30 BCEDLO C[C@@H](CC#N)C(=O)N[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000597412265 348730752 /nfs/dbraw/zinc/73/07/52/348730752.db2.gz JNWAUKLUPWITGJ-IUCAKERBSA-N 1 2 232.287 0.933 20 30 BCEDLO C[C@@H](CC#N)C(=O)N[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000597412265 348730755 /nfs/dbraw/zinc/73/07/55/348730755.db2.gz JNWAUKLUPWITGJ-IUCAKERBSA-N 1 2 232.287 0.933 20 30 BCEDLO CN1CC[N@H+](Cc2ccc(C#N)o2)CCC1=O ZINC000597214350 348689522 /nfs/dbraw/zinc/68/95/22/348689522.db2.gz OCJRQIPLUKIGOY-UHFFFAOYSA-N 1 2 233.271 0.815 20 30 BCEDLO CN1CC[N@@H+](Cc2ccc(C#N)o2)CCC1=O ZINC000597214350 348689524 /nfs/dbraw/zinc/68/95/24/348689524.db2.gz OCJRQIPLUKIGOY-UHFFFAOYSA-N 1 2 233.271 0.815 20 30 BCEDLO N#CC1(NC(=O)[C@@H]2CCc3c[nH+]cn3C2)CC1 ZINC000597249570 348708347 /nfs/dbraw/zinc/70/83/47/348708347.db2.gz VCUYTRGSSZJLDN-SECBINFHSA-N 1 2 230.271 0.618 20 30 BCEDLO C[N@H+](Cc1nc(C#N)cs1)C1(CO)CC1 ZINC000597253562 348708816 /nfs/dbraw/zinc/70/88/16/348708816.db2.gz DNZWEPGXDJMMER-UHFFFAOYSA-N 1 2 223.301 0.971 20 30 BCEDLO C[N@@H+](Cc1nc(C#N)cs1)C1(CO)CC1 ZINC000597253562 348708819 /nfs/dbraw/zinc/70/88/19/348708819.db2.gz DNZWEPGXDJMMER-UHFFFAOYSA-N 1 2 223.301 0.971 20 30 BCEDLO Cn1c[nH+]cc1[C@@H]1C[C@H]1C(=O)N1CC(C)(C#N)C1 ZINC000597604358 348768201 /nfs/dbraw/zinc/76/82/01/348768201.db2.gz LLTUHCCEXIDTKQ-NXEZZACHSA-N 1 2 244.298 0.896 20 30 BCEDLO C[C@@H](CC#N)C(=O)N1CCn2c[nH+]cc2C1 ZINC000597670297 348782876 /nfs/dbraw/zinc/78/28/76/348782876.db2.gz PPQJGBKYGMEJBU-VIFPVBQESA-N 1 2 218.260 0.775 20 30 BCEDLO CC[N@@H+]1CCOC[C@H]1C(=O)N1CC(CC#N)C1 ZINC000598030174 348865883 /nfs/dbraw/zinc/86/58/83/348865883.db2.gz NHBMRZIBBUULAM-NSHDSACASA-N 1 2 237.303 0.079 20 30 BCEDLO CC[N@H+]1CCOC[C@H]1C(=O)N1CC(CC#N)C1 ZINC000598030174 348865887 /nfs/dbraw/zinc/86/58/87/348865887.db2.gz NHBMRZIBBUULAM-NSHDSACASA-N 1 2 237.303 0.079 20 30 BCEDLO CCN(C(=O)[C@@H]1C[N@H+](C)CCO1)[C@@H](C)C#N ZINC000598359257 348944199 /nfs/dbraw/zinc/94/41/99/348944199.db2.gz NCMXNLXDVWOTDA-UWVGGRQHSA-N 1 2 225.292 0.078 20 30 BCEDLO CCN(C(=O)[C@@H]1C[N@@H+](C)CCO1)[C@@H](C)C#N ZINC000598359257 348944202 /nfs/dbraw/zinc/94/42/02/348944202.db2.gz NCMXNLXDVWOTDA-UWVGGRQHSA-N 1 2 225.292 0.078 20 30 BCEDLO C[C@H](C#N)N(C(=O)[C@@H]1C[N@H+](C)CCO1)C1CC1 ZINC000598129265 348895356 /nfs/dbraw/zinc/89/53/56/348895356.db2.gz TUKPBCJTEUGMGN-KOLCDFICSA-N 1 2 237.303 0.220 20 30 BCEDLO C[C@H](C#N)N(C(=O)[C@@H]1C[N@@H+](C)CCO1)C1CC1 ZINC000598129265 348895359 /nfs/dbraw/zinc/89/53/59/348895359.db2.gz TUKPBCJTEUGMGN-KOLCDFICSA-N 1 2 237.303 0.220 20 30 BCEDLO C[C@H]1C[N@H+](C[C@H](O)CC(C)(C)C#N)CC(=O)N1 ZINC000598619890 349001796 /nfs/dbraw/zinc/00/17/96/349001796.db2.gz IKWACYDMRHZKLO-VHSXEESVSA-N 1 2 239.319 0.107 20 30 BCEDLO C[C@H]1C[N@@H+](C[C@H](O)CC(C)(C)C#N)CC(=O)N1 ZINC000598619890 349001800 /nfs/dbraw/zinc/00/18/00/349001800.db2.gz IKWACYDMRHZKLO-VHSXEESVSA-N 1 2 239.319 0.107 20 30 BCEDLO COC(=O)C[N@H+](C)C[C@@H](O)CC(C)(C)C#N ZINC000598587491 348996073 /nfs/dbraw/zinc/99/60/73/348996073.db2.gz RGZSWNAMRHUABR-VIFPVBQESA-N 1 2 228.292 0.392 20 30 BCEDLO COC(=O)C[N@@H+](C)C[C@@H](O)CC(C)(C)C#N ZINC000598587491 348996074 /nfs/dbraw/zinc/99/60/74/348996074.db2.gz RGZSWNAMRHUABR-VIFPVBQESA-N 1 2 228.292 0.392 20 30 BCEDLO Cc1nccnc1C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000598837257 349053045 /nfs/dbraw/zinc/05/30/45/349053045.db2.gz UTAILFQOXRRQCU-LBPRGKRZSA-N 1 2 247.302 0.359 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CC[C@@H](C)[C@H](CO)C1 ZINC000598646107 349010478 /nfs/dbraw/zinc/01/04/78/349010478.db2.gz KWRSKVLUELKFOE-OUAUKWLOSA-N 1 2 227.304 0.664 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CC[C@@H](C)[C@H](CO)C1 ZINC000598646107 349010480 /nfs/dbraw/zinc/01/04/80/349010480.db2.gz KWRSKVLUELKFOE-OUAUKWLOSA-N 1 2 227.304 0.664 20 30 BCEDLO Cc1nc(C[NH2+]C[C@@H](O)CC(C)(C)C#N)no1 ZINC000598721647 349028199 /nfs/dbraw/zinc/02/81/99/349028199.db2.gz WTYQNXSOJIRHJA-VIFPVBQESA-N 1 2 238.291 0.768 20 30 BCEDLO CC(C)(C#N)C[C@H](O)C[NH2+]CC(F)(F)CO ZINC000598730193 349031966 /nfs/dbraw/zinc/03/19/66/349031966.db2.gz RQRPLXDTUDJRMA-QMMMGPOBSA-N 1 2 236.262 0.504 20 30 BCEDLO CC(C)(C#N)CC(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000598948265 349070713 /nfs/dbraw/zinc/07/07/13/349070713.db2.gz RWVKPNRKAIMBFN-VIFPVBQESA-N 1 2 232.287 0.864 20 30 BCEDLO N#Cc1c[nH]c(C(=O)N[C@H]2Cc3c[nH+]cn3C2)c1 ZINC000598945303 349063593 /nfs/dbraw/zinc/06/35/93/349063593.db2.gz YOJWTDJMUDPIKD-VIFPVBQESA-N 1 2 241.254 0.438 20 30 BCEDLO C=C[C@@H](C(=O)OC)N1CCc2[nH+]c[nH]c2C1 ZINC000599423411 349184611 /nfs/dbraw/zinc/18/46/11/349184611.db2.gz WRVNXCLFYLITCA-JTQLQIEISA-N 1 2 221.260 0.495 20 30 BCEDLO C=CC[C@@H](CO)NC(=O)c1c[nH+]c(C)[nH]1 ZINC000273600592 192394972 /nfs/dbraw/zinc/39/49/72/192394972.db2.gz RUDKFJXHWJRSTO-QMMMGPOBSA-N 1 2 209.249 0.385 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+](C)C[C@H]1C[C@@H](O)C1 ZINC000599656462 349235566 /nfs/dbraw/zinc/23/55/66/349235566.db2.gz VJRDKJARXNGXHZ-AEJSXWLSSA-N 1 2 213.277 0.417 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+](C)C[C@H]1C[C@@H](O)C1 ZINC000599656462 349235570 /nfs/dbraw/zinc/23/55/70/349235570.db2.gz VJRDKJARXNGXHZ-AEJSXWLSSA-N 1 2 213.277 0.417 20 30 BCEDLO C[C@H](CC#N)n1[nH]c2c(c1=O)C[NH2+]CC2 ZINC000601935654 349389678 /nfs/dbraw/zinc/38/96/78/349389678.db2.gz LHEVVVNCDXSOHA-SFYZADRCSA-N 1 2 206.249 0.096 20 30 BCEDLO N#CC1(C[C@H](O)C[NH+]2CC(OC(F)F)C2)CC1 ZINC000601957522 349400131 /nfs/dbraw/zinc/40/01/31/349400131.db2.gz IFXSALQKHDJVCU-QMMMGPOBSA-N 1 2 246.257 0.965 20 30 BCEDLO C=C[C@@H](C)NC(=O)[C@H]1COCC[N@H+]1CC ZINC000342403095 538048056 /nfs/dbraw/zinc/04/80/56/538048056.db2.gz OUOZKJHCJMNBHI-NXEZZACHSA-N 1 2 212.293 0.398 20 30 BCEDLO C=C[C@@H](C)NC(=O)[C@H]1COCC[N@@H+]1CC ZINC000342403095 538048064 /nfs/dbraw/zinc/04/80/64/538048064.db2.gz OUOZKJHCJMNBHI-NXEZZACHSA-N 1 2 212.293 0.398 20 30 BCEDLO N#Cc1ccc(C[N@@H+]2CCO[C@@H](CO)C2)cc1 ZINC000094268492 191044924 /nfs/dbraw/zinc/04/49/24/191044924.db2.gz NHTFADPGXZZNCI-CYBMUJFWSA-N 1 2 232.283 0.751 20 30 BCEDLO N#Cc1ccc(C[N@H+]2CCO[C@@H](CO)C2)cc1 ZINC000094268492 191044927 /nfs/dbraw/zinc/04/49/27/191044927.db2.gz NHTFADPGXZZNCI-CYBMUJFWSA-N 1 2 232.283 0.751 20 30 BCEDLO C=CCN(C(=O)[C@H]1COCC[N@H+]1CC)C1CC1 ZINC000637080773 350175562 /nfs/dbraw/zinc/17/55/62/350175562.db2.gz PDXCXEYSJXNEIL-GFCCVEGCSA-N 1 2 238.331 0.884 20 30 BCEDLO C=CCN(C(=O)[C@H]1COCC[N@@H+]1CC)C1CC1 ZINC000637080773 350175567 /nfs/dbraw/zinc/17/55/67/350175567.db2.gz PDXCXEYSJXNEIL-GFCCVEGCSA-N 1 2 238.331 0.884 20 30 BCEDLO CCN(CC#N)C(=O)[C@@H]1CCc2[nH+]ccn2C1 ZINC000365295846 350218607 /nfs/dbraw/zinc/21/86/07/350218607.db2.gz ZRXKGVGKHMHSBI-SNVBAGLBSA-N 1 2 232.287 0.818 20 30 BCEDLO Cn1nnnc1C[N@H+](C)CCCSCC#N ZINC000336679299 350436188 /nfs/dbraw/zinc/43/61/88/350436188.db2.gz PBRUSSFTHGYRCQ-UHFFFAOYSA-N 1 2 240.336 0.289 20 30 BCEDLO Cn1nnnc1C[N@@H+](C)CCCSCC#N ZINC000336679299 350436191 /nfs/dbraw/zinc/43/61/91/350436191.db2.gz PBRUSSFTHGYRCQ-UHFFFAOYSA-N 1 2 240.336 0.289 20 30 BCEDLO C[C@@H](C#N)C[N@H+](C)[C@@H]1CCN(C2CC2)C1=O ZINC000336686259 350442151 /nfs/dbraw/zinc/44/21/51/350442151.db2.gz WABMTUZFZKHEEJ-GXSJLCMTSA-N 1 2 221.304 0.841 20 30 BCEDLO C[C@@H](C#N)C[N@@H+](C)[C@@H]1CCN(C2CC2)C1=O ZINC000336686259 350442156 /nfs/dbraw/zinc/44/21/56/350442156.db2.gz WABMTUZFZKHEEJ-GXSJLCMTSA-N 1 2 221.304 0.841 20 30 BCEDLO N#Cc1ccc([C@H]2C[N@H+](CCO)CCO2)cc1 ZINC000616644399 351163519 /nfs/dbraw/zinc/16/35/19/351163519.db2.gz CBKVHFQFLWOZLC-CYBMUJFWSA-N 1 2 232.283 0.924 20 30 BCEDLO N#Cc1ccc([C@H]2C[N@@H+](CCO)CCO2)cc1 ZINC000616644399 351163521 /nfs/dbraw/zinc/16/35/21/351163521.db2.gz CBKVHFQFLWOZLC-CYBMUJFWSA-N 1 2 232.283 0.924 20 30 BCEDLO C#CC[N@@H+](CCC)[C@H]1CCS(=O)(=O)C1 ZINC000071015831 351139862 /nfs/dbraw/zinc/13/98/62/351139862.db2.gz ANCJQIDPFPROCW-JTQLQIEISA-N 1 2 215.318 0.519 20 30 BCEDLO C#CC[N@H+](CCC)[C@H]1CCS(=O)(=O)C1 ZINC000071015831 351139864 /nfs/dbraw/zinc/13/98/64/351139864.db2.gz ANCJQIDPFPROCW-JTQLQIEISA-N 1 2 215.318 0.519 20 30 BCEDLO CS(=O)(=O)N1CC[NH+](CCCCC#N)CC1 ZINC000061559603 191134985 /nfs/dbraw/zinc/13/49/85/191134985.db2.gz FBZRULLFSCSXHG-UHFFFAOYSA-N 1 2 245.348 0.257 20 30 BCEDLO C[C@@H]1C[N@H+](CC(=O)NCC#N)CC(C)(C)O1 ZINC000066496744 191137545 /nfs/dbraw/zinc/13/75/45/191137545.db2.gz OLMNQUFMORGJLD-SECBINFHSA-N 1 2 225.292 0.125 20 30 BCEDLO C[C@@H]1C[N@@H+](CC(=O)NCC#N)CC(C)(C)O1 ZINC000066496744 191137546 /nfs/dbraw/zinc/13/75/46/191137546.db2.gz OLMNQUFMORGJLD-SECBINFHSA-N 1 2 225.292 0.125 20 30 BCEDLO Cc1nc(C)c(CO[NH+]=C(N)CCO)s1 ZINC000275438355 351599855 /nfs/dbraw/zinc/59/98/55/351599855.db2.gz HAHVOZOHIWJWCQ-UHFFFAOYSA-N 1 2 229.305 0.931 20 30 BCEDLO N#CCC(=O)N[C@H]1CCN(c2cccc[nH+]2)C1 ZINC000274180933 351562684 /nfs/dbraw/zinc/56/26/84/351562684.db2.gz KEHMNETYUHSBRU-JTQLQIEISA-N 1 2 230.271 0.690 20 30 BCEDLO C[C@H](C#N)S(=O)(=O)N1CC[NH+](C2CC2)CC1 ZINC000088476637 351803613 /nfs/dbraw/zinc/80/36/13/351803613.db2.gz HRKJYGUDWQZCLX-SECBINFHSA-N 1 2 243.332 0.008 20 30 BCEDLO CCN(CC#N)C(=O)[C@H](c1c[nH+]cn1C)N(C)C ZINC000280987844 351869438 /nfs/dbraw/zinc/86/94/38/351869438.db2.gz QCQZHYVKZWHXQX-NSHDSACASA-N 1 2 249.318 0.395 20 30 BCEDLO CCc1nc(CO[NH+]=C(N)[C@H]2CCCO2)no1 ZINC000283996849 351988769 /nfs/dbraw/zinc/98/87/69/351988769.db2.gz HEJFFNSAAXKENL-SSDOTTSWSA-N 1 2 240.263 0.600 20 30 BCEDLO CC#CC[N@H+](C)CC(=O)Nc1ccncc1 ZINC000339763094 191147795 /nfs/dbraw/zinc/14/77/95/191147795.db2.gz 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KYQAAVYVUWPOLM-UHFFFAOYSA-N 1 2 212.278 0.594 20 30 BCEDLO C=CC[N@H+](C)CC(=O)Nc1nncs1 ZINC000121518489 324015607 /nfs/dbraw/zinc/01/56/07/324015607.db2.gz KYQAAVYVUWPOLM-UHFFFAOYSA-N 1 2 212.278 0.594 20 30 BCEDLO C#CC[NH+]1CCN(Cc2noc(CC)n2)CC1 ZINC000177304858 188253017 /nfs/dbraw/zinc/25/30/17/188253017.db2.gz ZHUFOJRJDYNVSZ-UHFFFAOYSA-N 1 2 234.303 0.383 20 30 BCEDLO C=C(C)C[N@H+]1CCC[C@H](O)[C@@H]1C(=O)OC ZINC000189550126 188254463 /nfs/dbraw/zinc/25/44/63/188254463.db2.gz IRGWPLPTBUPQRT-VHSXEESVSA-N 1 2 213.277 0.561 20 30 BCEDLO C=C(C)C[N@@H+]1CCC[C@H](O)[C@@H]1C(=O)OC ZINC000189550126 188254464 /nfs/dbraw/zinc/25/44/64/188254464.db2.gz IRGWPLPTBUPQRT-VHSXEESVSA-N 1 2 213.277 0.561 20 30 BCEDLO CC1CC(C#N)(C(=O)NCCn2cc[nH+]c2)C1 ZINC000122348798 324038859 /nfs/dbraw/zinc/03/88/59/324038859.db2.gz LEUYBQZJTHIPOW-UHFFFAOYSA-N 1 2 232.287 0.939 20 30 BCEDLO CC#CCNC(=O)N[C@H](C)Cn1cc[nH+]c1 ZINC000270583252 188262066 /nfs/dbraw/zinc/26/20/66/188262066.db2.gz QPALCRZSTLDUCU-SNVBAGLBSA-N 1 2 220.276 0.594 20 30 BCEDLO C#Cc1ccc(C[N@@H+]2CCO[C@H](CO)C2)cc1 ZINC000278476491 188266414 /nfs/dbraw/zinc/26/64/14/188266414.db2.gz ABBRGBVSLZSRRZ-AWEZNQCLSA-N 1 2 231.295 0.861 20 30 BCEDLO C#Cc1ccc(C[N@H+]2CCO[C@H](CO)C2)cc1 ZINC000278476491 188266416 /nfs/dbraw/zinc/26/64/16/188266416.db2.gz ABBRGBVSLZSRRZ-AWEZNQCLSA-N 1 2 231.295 0.861 20 30 BCEDLO C#Cc1ccc(C[N@@H+]2CCO[C@@H](CO)C2)cc1 ZINC000278476493 188267117 /nfs/dbraw/zinc/26/71/17/188267117.db2.gz ABBRGBVSLZSRRZ-CQSZACIVSA-N 1 2 231.295 0.861 20 30 BCEDLO C#Cc1ccc(C[N@H+]2CCO[C@@H](CO)C2)cc1 ZINC000278476493 188267119 /nfs/dbraw/zinc/26/71/19/188267119.db2.gz ABBRGBVSLZSRRZ-CQSZACIVSA-N 1 2 231.295 0.861 20 30 BCEDLO C#CCC[NH+]1CCN(C(=O)[C@@H](C)SC)CC1 ZINC000068271971 188297538 /nfs/dbraw/zinc/29/75/38/188297538.db2.gz YWZGZLVEVRSIBI-LLVKDONJSA-N 1 2 240.372 0.905 20 30 BCEDLO CCCNC(=O)C[N@H+](CC)C[C@@H](C)C#N ZINC000042323944 188324194 /nfs/dbraw/zinc/32/41/94/188324194.db2.gz NRLSMKXJDGSTJM-JTQLQIEISA-N 1 2 211.309 0.994 20 30 BCEDLO CCCNC(=O)C[N@@H+](CC)C[C@@H](C)C#N ZINC000042323944 188324196 /nfs/dbraw/zinc/32/41/96/188324196.db2.gz NRLSMKXJDGSTJM-JTQLQIEISA-N 1 2 211.309 0.994 20 30 BCEDLO C=CC[N@@H+](C)Cc1cn(C[C@H]2CCOC2)nn1 ZINC000639068628 353378496 /nfs/dbraw/zinc/37/84/96/353378496.db2.gz YKMOEBDZBOFPFO-LLVKDONJSA-N 1 2 236.319 0.932 20 30 BCEDLO C=CC[N@H+](C)Cc1cn(C[C@H]2CCOC2)nn1 ZINC000639068628 353378500 /nfs/dbraw/zinc/37/85/00/353378500.db2.gz YKMOEBDZBOFPFO-LLVKDONJSA-N 1 2 236.319 0.932 20 30 BCEDLO C#CC(C)(C)NC(=O)CCc1c[nH+]c[nH]1 ZINC000280006881 353420676 /nfs/dbraw/zinc/42/06/76/353420676.db2.gz DPUWMQWMQDZJJS-UHFFFAOYSA-N 1 2 205.261 0.870 20 30 BCEDLO C#CC(C)(C)NC(=O)CCc1c[nH]c[nH+]1 ZINC000280006881 353420678 /nfs/dbraw/zinc/42/06/78/353420678.db2.gz DPUWMQWMQDZJJS-UHFFFAOYSA-N 1 2 205.261 0.870 20 30 BCEDLO C=CCN1CC[C@H]([N@H+](C)Cc2c[nH]nc2C)C1=O ZINC000281330758 353442410 /nfs/dbraw/zinc/44/24/10/353442410.db2.gz RWNAAGIXVKNOLT-LBPRGKRZSA-N 1 2 248.330 0.937 20 30 BCEDLO C=CCN1CC[C@H]([N@@H+](C)Cc2c[nH]nc2C)C1=O ZINC000281330758 353442415 /nfs/dbraw/zinc/44/24/15/353442415.db2.gz RWNAAGIXVKNOLT-LBPRGKRZSA-N 1 2 248.330 0.937 20 30 BCEDLO C#CC[NH+](CC#C)Cc1c[nH]c(C(=O)OC)c1 ZINC000093475554 353486858 /nfs/dbraw/zinc/48/68/58/353486858.db2.gz KJACLQHOHSEWMN-UHFFFAOYSA-N 1 2 230.267 0.870 20 30 BCEDLO C=CCNC(=O)C[N@@H+](C)Cc1cccnc1 ZINC000134933904 353515732 /nfs/dbraw/zinc/51/57/32/353515732.db2.gz WIVSKJLPZAMWSM-UHFFFAOYSA-N 1 2 219.288 0.816 20 30 BCEDLO C=CCNC(=O)C[N@H+](C)Cc1cccnc1 ZINC000134933904 353515733 /nfs/dbraw/zinc/51/57/33/353515733.db2.gz WIVSKJLPZAMWSM-UHFFFAOYSA-N 1 2 219.288 0.816 20 30 BCEDLO C=CCC[C@@H](C)[NH2+][C@H](C(=O)OC)[C@@H](C)O ZINC000191967014 353528240 /nfs/dbraw/zinc/52/82/40/353528240.db2.gz YCDZJDNFVKRORF-BBBLOLIVSA-N 1 2 215.293 0.853 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCC[C@@](F)(CO)C1 ZINC000286818763 353571161 /nfs/dbraw/zinc/57/11/61/353571161.db2.gz KGERRXFXKNCAHU-NSHDSACASA-N 1 2 230.283 0.085 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCC[C@@](F)(CO)C1 ZINC000286818763 353571165 /nfs/dbraw/zinc/57/11/65/353571165.db2.gz KGERRXFXKNCAHU-NSHDSACASA-N 1 2 230.283 0.085 20 30 BCEDLO C[C@@H](C#N)C[N@H+](C)CCN1C[C@H]2CC[C@@H](C1)O2 ZINC000343318443 353667504 /nfs/dbraw/zinc/66/75/04/353667504.db2.gz XUMVMUWPLKKODD-RWMBFGLXSA-N 1 2 237.347 0.941 20 30 BCEDLO C[C@@H](C#N)C[N@@H+](C)CCN1C[C@H]2CC[C@@H](C1)O2 ZINC000343318443 353667507 /nfs/dbraw/zinc/66/75/07/353667507.db2.gz XUMVMUWPLKKODD-RWMBFGLXSA-N 1 2 237.347 0.941 20 30 BCEDLO C=C[C@H](CO)NC(=O)N[C@H](C)Cn1cc[nH+]c1 ZINC000290746334 353669813 /nfs/dbraw/zinc/66/98/13/353669813.db2.gz XTHLFOAAZFKFNQ-NXEZZACHSA-N 1 2 238.291 0.118 20 30 BCEDLO C=CC[N@@H+](C[C@@H](C)O)[C@@H]1CCS(=O)(=O)C1 ZINC000194949518 353706807 /nfs/dbraw/zinc/70/68/07/353706807.db2.gz QLXCGJFKKAKKSG-NXEZZACHSA-N 1 2 233.333 0.042 20 30 BCEDLO C=CC[N@H+](C[C@@H](C)O)[C@@H]1CCS(=O)(=O)C1 ZINC000194949518 353706809 /nfs/dbraw/zinc/70/68/09/353706809.db2.gz QLXCGJFKKAKKSG-NXEZZACHSA-N 1 2 233.333 0.042 20 30 BCEDLO C#CC[N@@H+](CC)Cc1c(C)n(C)nc1C(=O)OC ZINC000292651059 353719586 /nfs/dbraw/zinc/71/95/86/353719586.db2.gz XSXYQCQYNKYXRB-UHFFFAOYSA-N 1 2 249.314 0.970 20 30 BCEDLO C#CC[N@H+](CC)Cc1c(C)n(C)nc1C(=O)OC ZINC000292651059 353719590 /nfs/dbraw/zinc/71/95/90/353719590.db2.gz XSXYQCQYNKYXRB-UHFFFAOYSA-N 1 2 249.314 0.970 20 30 BCEDLO CC#CCN(C)C(=O)N[C@@H](C)Cn1cc[nH+]c1 ZINC000297218446 353841146 /nfs/dbraw/zinc/84/11/46/353841146.db2.gz XLKBKUPNDKYHGY-NSHDSACASA-N 1 2 234.303 0.936 20 30 BCEDLO CC#CC[N@@H+](C)Cc1ccnc(OC)n1 ZINC000296680695 353826074 /nfs/dbraw/zinc/82/60/74/353826074.db2.gz IEXGRWMGMVILQW-UHFFFAOYSA-N 1 2 205.261 0.940 20 30 BCEDLO CC#CC[N@H+](C)Cc1ccnc(OC)n1 ZINC000296680695 353826075 /nfs/dbraw/zinc/82/60/75/353826075.db2.gz IEXGRWMGMVILQW-UHFFFAOYSA-N 1 2 205.261 0.940 20 30 BCEDLO C#Cc1ccc(C[N@@H+]2CC(=O)N[C@@H](C)C2)cc1 ZINC000295014791 353795813 /nfs/dbraw/zinc/79/58/13/353795813.db2.gz MMSLPHIVCBESKM-NSHDSACASA-N 1 2 228.295 0.988 20 30 BCEDLO C#Cc1ccc(C[N@H+]2CC(=O)N[C@@H](C)C2)cc1 ZINC000295014791 353795816 /nfs/dbraw/zinc/79/58/16/353795816.db2.gz MMSLPHIVCBESKM-NSHDSACASA-N 1 2 228.295 0.988 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCC[C@]1(C)C(=O)OC ZINC000186354774 353868427 /nfs/dbraw/zinc/86/84/27/353868427.db2.gz UGTJPESQFWMSPP-GFCCVEGCSA-N 1 2 240.303 0.316 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCC[C@]1(C)C(=O)OC ZINC000186354774 353868432 /nfs/dbraw/zinc/86/84/32/353868432.db2.gz UGTJPESQFWMSPP-GFCCVEGCSA-N 1 2 240.303 0.316 20 30 BCEDLO C[C@H](C#N)C(=O)NC[C@@H]1C[N@@H+](C2CC2)CCO1 ZINC000343356345 353869532 /nfs/dbraw/zinc/86/95/32/353869532.db2.gz QGOGLKVQQCXIKK-MWLCHTKSSA-N 1 2 237.303 0.125 20 30 BCEDLO C[C@H](C#N)C(=O)NC[C@@H]1C[N@H+](C2CC2)CCO1 ZINC000343356345 353869536 /nfs/dbraw/zinc/86/95/36/353869536.db2.gz QGOGLKVQQCXIKK-MWLCHTKSSA-N 1 2 237.303 0.125 20 30 BCEDLO COC(=O)[C@](C)(O)C[N@H+](CC#N)C1CCCC1 ZINC000343881146 354031483 /nfs/dbraw/zinc/03/14/83/354031483.db2.gz SZAPTNKLSJGEPK-GFCCVEGCSA-N 1 2 240.303 0.679 20 30 BCEDLO COC(=O)[C@](C)(O)C[N@@H+](CC#N)C1CCCC1 ZINC000343881146 354031487 /nfs/dbraw/zinc/03/14/87/354031487.db2.gz SZAPTNKLSJGEPK-GFCCVEGCSA-N 1 2 240.303 0.679 20 30 BCEDLO C#CCN1CC[NH+](Cc2cc(C)no2)CC1 ZINC000053456264 363300716 /nfs/dbraw/zinc/30/07/16/363300716.db2.gz CLJQNMAWOHOSHL-UHFFFAOYSA-N 1 2 219.288 0.734 20 30 BCEDLO C#CC[NH+]1CCN(Cc2cc(C)no2)CC1 ZINC000053456264 363300718 /nfs/dbraw/zinc/30/07/18/363300718.db2.gz CLJQNMAWOHOSHL-UHFFFAOYSA-N 1 2 219.288 0.734 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CCC[C@H](CO)C1 ZINC000301019739 363296746 /nfs/dbraw/zinc/29/67/46/363296746.db2.gz JPDZFNSZHLSKTB-VHSXEESVSA-N 1 2 213.277 0.418 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CCC[C@H](CO)C1 ZINC000301019739 363296752 /nfs/dbraw/zinc/29/67/52/363296752.db2.gz JPDZFNSZHLSKTB-VHSXEESVSA-N 1 2 213.277 0.418 20 30 BCEDLO N#Cc1cc(C(=O)NCCc2[nH]cc[nH+]2)c[nH]1 ZINC000352433227 181083948 /nfs/dbraw/zinc/08/39/48/181083948.db2.gz YPGKHRZOCKOHNY-UHFFFAOYSA-N 1 2 229.243 0.582 20 30 BCEDLO C[C@H](CNc1ccnc(C#N)n1)Cn1cc[nH+]c1 ZINC000577963047 366146536 /nfs/dbraw/zinc/14/65/36/366146536.db2.gz MWUKBIVEYRVQGQ-SNVBAGLBSA-N 1 2 242.286 0.715 20 30 BCEDLO C=CC[N@@H+]1CCN(C(=O)c2cnn(C)c2)[C@@H](C)C1 ZINC000334685552 354431755 /nfs/dbraw/zinc/43/17/55/354431755.db2.gz SJIFQNFRSMHSOJ-NSHDSACASA-N 1 2 248.330 0.752 20 30 BCEDLO C=CC[N@H+]1CCN(C(=O)c2cnn(C)c2)[C@@H](C)C1 ZINC000334685552 354431759 /nfs/dbraw/zinc/43/17/59/354431759.db2.gz SJIFQNFRSMHSOJ-NSHDSACASA-N 1 2 248.330 0.752 20 30 BCEDLO N#Cc1ccc(NCc2ccc(N)[nH+]c2)nn1 ZINC000302769761 181123714 /nfs/dbraw/zinc/12/37/14/181123714.db2.gz MPXVJWLROHDOBV-UHFFFAOYSA-N 1 2 226.243 0.938 20 30 BCEDLO N#Cc1ccc([C@@H](O)C[NH+]2CCOCC2)cc1 ZINC000034673846 181130105 /nfs/dbraw/zinc/13/01/05/181130105.db2.gz BFYYMZACTGNLAV-ZDUSSCGKSA-N 1 2 232.283 0.924 20 30 BCEDLO C=CCNC(=O)N1CCn2c[nH+]cc2C1 ZINC000334698623 354490434 /nfs/dbraw/zinc/49/04/34/354490434.db2.gz MFQVPHXIXJODNW-UHFFFAOYSA-N 1 2 206.249 0.594 20 30 BCEDLO N#Cc1cccc(NC[C@H]2C[NH+]3CCN2CC3)n1 ZINC000339222477 181141370 /nfs/dbraw/zinc/14/13/70/181141370.db2.gz YKPKQPVVYLHPLT-LBPRGKRZSA-N 1 2 243.314 0.365 20 30 BCEDLO N#Cc1cccc(NC[C@H]2CN3CC[NH+]2CC3)n1 ZINC000339222477 181141371 /nfs/dbraw/zinc/14/13/71/181141371.db2.gz YKPKQPVVYLHPLT-LBPRGKRZSA-N 1 2 243.314 0.365 20 30 BCEDLO C=C[C@@H](C(=O)OC)[NH+]1CCC([C@@H](C)O)CC1 ZINC000301047632 363382359 /nfs/dbraw/zinc/38/23/59/363382359.db2.gz PRMLVVBVIZXMHM-KOLCDFICSA-N 1 2 227.304 0.807 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CCC[C@@H](OC)C1 ZINC000301054085 363395454 /nfs/dbraw/zinc/39/54/54/363395454.db2.gz ZRBGLOYVXJHPCV-NXEZZACHSA-N 1 2 213.277 0.825 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CCC[C@@H](OC)C1 ZINC000301054085 363395461 /nfs/dbraw/zinc/39/54/61/363395461.db2.gz ZRBGLOYVXJHPCV-NXEZZACHSA-N 1 2 213.277 0.825 20 30 BCEDLO C=CC[N@@H+](CCOC)[C@H](C)C(=O)OC ZINC000191085054 355303649 /nfs/dbraw/zinc/30/36/49/355303649.db2.gz HXWKISHNXARJNL-SECBINFHSA-N 1 2 201.266 0.682 20 30 BCEDLO C=CC[N@H+](CCOC)[C@H](C)C(=O)OC ZINC000191085054 355303652 /nfs/dbraw/zinc/30/36/52/355303652.db2.gz HXWKISHNXARJNL-SECBINFHSA-N 1 2 201.266 0.682 20 30 BCEDLO C=CCNC(=O)N[C@H](C)[C@@H](C)[NH+]1CCOCC1 ZINC000105066512 355602373 /nfs/dbraw/zinc/60/23/73/355602373.db2.gz BNYMPLOVTDQWMH-GHMZBOCLSA-N 1 2 241.335 0.581 20 30 BCEDLO CC#CCNC(=O)N[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000336025715 134056876 /nfs/dbraw/zinc/05/68/76/134056876.db2.gz GMVRXMNBQIGDCQ-VIFPVBQESA-N 1 2 232.287 0.590 20 30 BCEDLO CC#CCNC(=O)N[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000336025715 134056877 /nfs/dbraw/zinc/05/68/77/134056877.db2.gz GMVRXMNBQIGDCQ-VIFPVBQESA-N 1 2 232.287 0.590 20 30 BCEDLO C=CC[C@H](CO)NC(=O)[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000613485330 363455531 /nfs/dbraw/zinc/45/55/31/363455531.db2.gz KCHJFBMBWCPXBQ-NXEZZACHSA-N 1 2 249.314 0.568 20 30 BCEDLO COCCN(CCC#N)C(=O)Cn1cc[nH+]c1 ZINC000383959992 355833432 /nfs/dbraw/zinc/83/34/32/355833432.db2.gz JIFJVRUCQFUNGT-UHFFFAOYSA-N 1 2 236.275 0.272 20 30 BCEDLO C=CC[C@H](CO)NC(=O)[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000613485330 363455535 /nfs/dbraw/zinc/45/55/35/363455535.db2.gz KCHJFBMBWCPXBQ-NXEZZACHSA-N 1 2 249.314 0.568 20 30 BCEDLO C[N@H+](CCCC#N)[C@@H]1CCS(=O)(=O)C1 ZINC000035179735 355874145 /nfs/dbraw/zinc/87/41/45/355874145.db2.gz ZLVMHXGCTBDLCU-SECBINFHSA-N 1 2 216.306 0.409 20 30 BCEDLO C[N@@H+](CCCC#N)[C@@H]1CCS(=O)(=O)C1 ZINC000035179735 355874148 /nfs/dbraw/zinc/87/41/48/355874148.db2.gz ZLVMHXGCTBDLCU-SECBINFHSA-N 1 2 216.306 0.409 20 30 BCEDLO COC(=O)[C@H]1C[N@@H+]([C@H](C)CCC#N)CCO1 ZINC000351405781 355984798 /nfs/dbraw/zinc/98/47/98/355984798.db2.gz CVKKNHZLXSYURS-NXEZZACHSA-N 1 2 226.276 0.552 20 30 BCEDLO COC(=O)[C@H]1C[N@H+]([C@H](C)CCC#N)CCO1 ZINC000351405781 355984803 /nfs/dbraw/zinc/98/48/03/355984803.db2.gz CVKKNHZLXSYURS-NXEZZACHSA-N 1 2 226.276 0.552 20 30 BCEDLO C[C@@H](O)C(=O)N1CC[NH+]([C@H](C)CCC#N)CC1 ZINC000584354039 356111636 /nfs/dbraw/zinc/11/16/36/356111636.db2.gz ZHMLHUWRFZVEOB-GHMZBOCLSA-N 1 2 239.319 0.204 20 30 BCEDLO O=C(N[C@@H]1CCc2[nH+]c[nH]c2C1)N1CCCO1 ZINC000329755614 356114401 /nfs/dbraw/zinc/11/44/01/356114401.db2.gz YEMNYRJNPRDISQ-MRVPVSSYSA-N 1 2 236.275 0.818 20 30 BCEDLO O=C(N[C@@H]1CCc2[nH]c[nH+]c2C1)N1CCCO1 ZINC000329755614 356114403 /nfs/dbraw/zinc/11/44/03/356114403.db2.gz YEMNYRJNPRDISQ-MRVPVSSYSA-N 1 2 236.275 0.818 20 30 BCEDLO C=C[C@@](C)(O)CC(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000623260447 356120616 /nfs/dbraw/zinc/12/06/16/356120616.db2.gz DGRMNOZUBJJGAW-BXKDBHETSA-N 1 2 235.287 0.251 20 30 BCEDLO C=CCCNC(=O)[C@@H]1COCC[N@H+]1CC ZINC000617617011 356192890 /nfs/dbraw/zinc/19/28/90/356192890.db2.gz RFZLVFAWUWYMMO-JTQLQIEISA-N 1 2 212.293 0.399 20 30 BCEDLO C=CCCNC(=O)[C@@H]1COCC[N@@H+]1CC ZINC000617617011 356192894 /nfs/dbraw/zinc/19/28/94/356192894.db2.gz RFZLVFAWUWYMMO-JTQLQIEISA-N 1 2 212.293 0.399 20 30 BCEDLO COCC#CC[N@H+]1[C@H](C)C(=O)N(C)[C@H](C)[C@H]1C ZINC000639690388 356599575 /nfs/dbraw/zinc/59/95/75/356599575.db2.gz MHAGKGMTQWXYFL-IJLUTSLNSA-N 1 2 238.331 0.576 20 30 BCEDLO COCC#CC[N@@H+]1[C@H](C)C(=O)N(C)[C@H](C)[C@H]1C ZINC000639690388 356599578 /nfs/dbraw/zinc/59/95/78/356599578.db2.gz MHAGKGMTQWXYFL-IJLUTSLNSA-N 1 2 238.331 0.576 20 30 BCEDLO N#CC1(C(=O)N2CC(n3cc[nH+]c3)C2)CCC1 ZINC000609875862 356621581 /nfs/dbraw/zinc/62/15/81/356621581.db2.gz HVUDGMNIQRSIRI-UHFFFAOYSA-N 1 2 230.271 0.960 20 30 BCEDLO N#CC1(F)CC[NH+](CC(=O)NC2CC2)CC1 ZINC000352491286 134146906 /nfs/dbraw/zinc/14/69/06/134146906.db2.gz PMDPQCIRVCORML-UHFFFAOYSA-N 1 2 225.267 0.593 20 30 BCEDLO C[C@@H]1C(=O)NCC[N@H+]1CC1(CC#N)CC1 ZINC000088259529 356644677 /nfs/dbraw/zinc/64/46/77/356644677.db2.gz YFAOBNPDWNFKAI-SECBINFHSA-N 1 2 207.277 0.501 20 30 BCEDLO C[C@@H]1C(=O)NCC[N@@H+]1CC1(CC#N)CC1 ZINC000088259529 356644682 /nfs/dbraw/zinc/64/46/82/356644682.db2.gz YFAOBNPDWNFKAI-SECBINFHSA-N 1 2 207.277 0.501 20 30 BCEDLO C[N@H+](CC1(CC#N)CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000088259306 356646661 /nfs/dbraw/zinc/64/66/61/356646661.db2.gz DOPYEQZVUKQPKK-SNVBAGLBSA-N 1 2 242.344 0.799 20 30 BCEDLO C[N@@H+](CC1(CC#N)CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000088259306 356646664 /nfs/dbraw/zinc/64/66/64/356646664.db2.gz DOPYEQZVUKQPKK-SNVBAGLBSA-N 1 2 242.344 0.799 20 30 BCEDLO CC#CC[N@H+]1CCN(S(=O)(=O)CC)C[C@H]1C ZINC000336632730 134152553 /nfs/dbraw/zinc/15/25/53/134152553.db2.gz QNUIPNFCVYJXAQ-LLVKDONJSA-N 1 2 244.360 0.366 20 30 BCEDLO CC#CC[N@@H+]1CCN(S(=O)(=O)CC)C[C@H]1C ZINC000336632730 134152554 /nfs/dbraw/zinc/15/25/54/134152554.db2.gz QNUIPNFCVYJXAQ-LLVKDONJSA-N 1 2 244.360 0.366 20 30 BCEDLO C=CC[NH+]1CCN(CC(F)(F)CO)CC1 ZINC000639755665 356659281 /nfs/dbraw/zinc/65/92/81/356659281.db2.gz ZWKRCKXLLZMSLY-UHFFFAOYSA-N 1 2 220.263 0.418 20 30 BCEDLO C[C@H](CNC(=O)[C@@H](C)C#N)Cn1cc[nH+]c1 ZINC000353011808 134158728 /nfs/dbraw/zinc/15/87/28/134158728.db2.gz MYPJSWKIWLYNPK-ZJUUUORDSA-N 1 2 220.276 0.795 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCO[C@@H]2CCC[C@@H]21 ZINC000054343951 363567086 /nfs/dbraw/zinc/56/70/86/363567086.db2.gz VXTNHDVFPBOUBX-WDEREUQCSA-N 1 2 224.304 0.542 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCO[C@@H]2CCC[C@@H]21 ZINC000054343951 363567090 /nfs/dbraw/zinc/56/70/90/363567090.db2.gz VXTNHDVFPBOUBX-WDEREUQCSA-N 1 2 224.304 0.542 20 30 BCEDLO CCC#C[C@@H](C)[N@@H+]1CCO[C@@H](Cn2ccnn2)C1 ZINC000639858380 356863472 /nfs/dbraw/zinc/86/34/72/356863472.db2.gz SOUWBGBOSHDDRE-CHWSQXEVSA-N 1 2 248.330 0.781 20 30 BCEDLO CCC#C[C@@H](C)[N@H+]1CCO[C@@H](Cn2ccnn2)C1 ZINC000639858380 356863476 /nfs/dbraw/zinc/86/34/76/356863476.db2.gz SOUWBGBOSHDDRE-CHWSQXEVSA-N 1 2 248.330 0.781 20 30 BCEDLO CC#CC[N@@H+]1CCCC[C@@H]1c1nc(=O)[nH][nH]1 ZINC000295347739 357013444 /nfs/dbraw/zinc/01/34/44/357013444.db2.gz QJMLJRHQRZHZAK-SECBINFHSA-N 1 2 220.276 0.648 20 30 BCEDLO CC#CC[N@H+]1CCCC[C@@H]1c1nc(=O)[nH][nH]1 ZINC000295347739 357013449 /nfs/dbraw/zinc/01/34/49/357013449.db2.gz QJMLJRHQRZHZAK-SECBINFHSA-N 1 2 220.276 0.648 20 30 BCEDLO C[C@H]1COCC[N@@H+]1CCNC(=O)CCCC#N ZINC000360138760 134198496 /nfs/dbraw/zinc/19/84/96/134198496.db2.gz AKWGJIHSZMRBBM-NSHDSACASA-N 1 2 239.319 0.517 20 30 BCEDLO C[C@H]1COCC[N@H+]1CCNC(=O)CCCC#N ZINC000360138760 134198497 /nfs/dbraw/zinc/19/84/97/134198497.db2.gz AKWGJIHSZMRBBM-NSHDSACASA-N 1 2 239.319 0.517 20 30 BCEDLO C=CC[C@H](CO)NC(=O)CCc1c[nH+]c[nH]1 ZINC000357636616 538831721 /nfs/dbraw/zinc/83/17/21/538831721.db2.gz GHLUGRWZJPIISZ-SNVBAGLBSA-N 1 2 223.276 0.396 20 30 BCEDLO C=CC[C@H](CO)NC(=O)CCc1c[nH]c[nH+]1 ZINC000357636616 538831727 /nfs/dbraw/zinc/83/17/27/538831727.db2.gz GHLUGRWZJPIISZ-SNVBAGLBSA-N 1 2 223.276 0.396 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)CC(F)(F)F ZINC000582789155 357396235 /nfs/dbraw/zinc/39/62/35/357396235.db2.gz STBCEAOGGQYFQO-MRVPVSSYSA-N 1 2 237.225 0.899 20 30 BCEDLO C#CCNC(=O)[C@@H]1COCC[N@@H+]1C1CCCC1 ZINC000188895349 357595488 /nfs/dbraw/zinc/59/54/88/357595488.db2.gz RRPHTVDDSVHMKE-LBPRGKRZSA-N 1 2 236.315 0.379 20 30 BCEDLO C#CCNC(=O)[C@@H]1COCC[N@H+]1C1CCCC1 ZINC000188895349 357595493 /nfs/dbraw/zinc/59/54/93/357595493.db2.gz RRPHTVDDSVHMKE-LBPRGKRZSA-N 1 2 236.315 0.379 20 30 BCEDLO C=C(C)CN(C)C(=O)[C@@H]1COCC[N@H+]1CC ZINC000368461188 134218871 /nfs/dbraw/zinc/21/88/71/134218871.db2.gz HGIKUFLACUYDCZ-NSHDSACASA-N 1 2 226.320 0.742 20 30 BCEDLO C=C(C)CN(C)C(=O)[C@@H]1COCC[N@@H+]1CC ZINC000368461188 134218872 /nfs/dbraw/zinc/21/88/72/134218872.db2.gz HGIKUFLACUYDCZ-NSHDSACASA-N 1 2 226.320 0.742 20 30 BCEDLO C[C@@H](CC#N)[N@H+](C)CCN1CCO[C@@H](C)C1 ZINC000191547822 357784714 /nfs/dbraw/zinc/78/47/14/357784714.db2.gz DLJPOZRSOHSTEV-RYUDHWBXSA-N 1 2 225.336 0.941 20 30 BCEDLO C[C@@H](CC#N)[N@@H+](C)CCN1CCO[C@@H](C)C1 ZINC000191547822 357784718 /nfs/dbraw/zinc/78/47/18/357784718.db2.gz DLJPOZRSOHSTEV-RYUDHWBXSA-N 1 2 225.336 0.941 20 30 BCEDLO N#CCC(=O)N1CCC[C@@H]1C[NH+]1CCOCC1 ZINC000372516123 134232044 /nfs/dbraw/zinc/23/20/44/134232044.db2.gz XKEHDJREOPGXBT-LLVKDONJSA-N 1 2 237.303 0.223 20 30 BCEDLO N#C[C@H]1COCCN1C(=O)CCCn1cc[nH+]c1 ZINC000610492985 357954223 /nfs/dbraw/zinc/95/42/23/357954223.db2.gz QIDXEYZCSKWYAZ-NSHDSACASA-N 1 2 248.286 0.414 20 30 BCEDLO C[N@H+](CC(N)=O)Cc1cc(C#N)cs1 ZINC000349856111 357986297 /nfs/dbraw/zinc/98/62/97/357986297.db2.gz WEBBHAJSSJEYMA-UHFFFAOYSA-N 1 2 209.274 0.537 20 30 BCEDLO C[N@@H+](CC(N)=O)Cc1cc(C#N)cs1 ZINC000349856111 357986301 /nfs/dbraw/zinc/98/63/01/357986301.db2.gz WEBBHAJSSJEYMA-UHFFFAOYSA-N 1 2 209.274 0.537 20 30 BCEDLO CC#CC[N@H+]1CCOC[C@H]1CC(=O)OC ZINC000376545009 134242837 /nfs/dbraw/zinc/24/28/37/134242837.db2.gz GWCLPCGLEYYRQW-SNVBAGLBSA-N 1 2 211.261 0.274 20 30 BCEDLO CC#CC[N@@H+]1CCOC[C@H]1CC(=O)OC ZINC000376545009 134242838 /nfs/dbraw/zinc/24/28/38/134242838.db2.gz GWCLPCGLEYYRQW-SNVBAGLBSA-N 1 2 211.261 0.274 20 30 BCEDLO COC(=O)[C@H]1C[N@H+](CCCC#N)C[C@@H](C)O1 ZINC000123250083 134243379 /nfs/dbraw/zinc/24/33/79/134243379.db2.gz OWZCTVIWMXPZRG-NXEZZACHSA-N 1 2 226.276 0.552 20 30 BCEDLO COC(=O)[C@H]1C[N@@H+](CCCC#N)C[C@@H](C)O1 ZINC000123250083 134243380 /nfs/dbraw/zinc/24/33/80/134243380.db2.gz OWZCTVIWMXPZRG-NXEZZACHSA-N 1 2 226.276 0.552 20 30 BCEDLO C[C@@H](C#N)C[N@H+](C)CCCCS(C)(=O)=O ZINC000610734202 358138788 /nfs/dbraw/zinc/13/87/88/358138788.db2.gz FJCUMGTZVWUBNH-JTQLQIEISA-N 1 2 232.349 0.903 20 30 BCEDLO C[C@@H](C#N)C[N@@H+](C)CCCCS(C)(=O)=O ZINC000610734202 358138791 /nfs/dbraw/zinc/13/87/91/358138791.db2.gz FJCUMGTZVWUBNH-JTQLQIEISA-N 1 2 232.349 0.903 20 30 BCEDLO C=C(C)C[N@H+]1CCOC[C@H]1CNC(=O)NC ZINC000640102734 358195538 /nfs/dbraw/zinc/19/55/38/358195538.db2.gz MHCRYHGFPIFTGJ-SNVBAGLBSA-N 1 2 227.308 0.192 20 30 BCEDLO C=C(C)C[N@@H+]1CCOC[C@H]1CNC(=O)NC ZINC000640102734 358195541 /nfs/dbraw/zinc/19/55/41/358195541.db2.gz MHCRYHGFPIFTGJ-SNVBAGLBSA-N 1 2 227.308 0.192 20 30 BCEDLO C[C@@H](C#N)C(=O)N1CC[NH+]([C@H]2CCOC2)CC1 ZINC000610913585 358238035 /nfs/dbraw/zinc/23/80/35/358238035.db2.gz GDFIMVGSDYGTMO-QWRGUYRKSA-N 1 2 237.303 0.079 20 30 BCEDLO C[NH+]1CCN(C(=O)C2(C#N)CCOCC2)CC1 ZINC000044764533 358552955 /nfs/dbraw/zinc/55/29/55/358552955.db2.gz DJSLTKGCOPHBMU-UHFFFAOYSA-N 1 2 237.303 0.081 20 30 BCEDLO C[C@@H](C#N)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000044810412 358555107 /nfs/dbraw/zinc/55/51/07/358555107.db2.gz FBNKWNNGJIOMOU-NSHDSACASA-N 1 2 244.298 0.890 20 30 BCEDLO CC[C@@](C)(C#N)C(=O)NCC[NH+]1CCOCC1 ZINC000136175489 358866378 /nfs/dbraw/zinc/86/63/78/358866378.db2.gz ZHQAAZRFJQCIHN-LBPRGKRZSA-N 1 2 239.319 0.375 20 30 BCEDLO CCC[N@@H+](CC#N)CCC(=O)N1CCOCC1 ZINC000058921133 358915982 /nfs/dbraw/zinc/91/59/82/358915982.db2.gz HTWWJLZRAQMDSK-UHFFFAOYSA-N 1 2 239.319 0.471 20 30 BCEDLO CCC[N@H+](CC#N)CCC(=O)N1CCOCC1 ZINC000058921133 358915988 /nfs/dbraw/zinc/91/59/88/358915988.db2.gz HTWWJLZRAQMDSK-UHFFFAOYSA-N 1 2 239.319 0.471 20 30 BCEDLO CCC[C@@H](OC)C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000578326788 366516182 /nfs/dbraw/zinc/51/61/82/366516182.db2.gz FHGVZSMXCZMELJ-PWSUYJOCSA-N 1 2 241.335 0.762 20 30 BCEDLO COCC#CC[N@@H+]1CCC[C@H]1C(=O)OC ZINC000611140325 358888837 /nfs/dbraw/zinc/88/88/37/358888837.db2.gz PORRNRQPSYZNOJ-JTQLQIEISA-N 1 2 211.261 0.274 20 30 BCEDLO COCC#CC[N@H+]1CCC[C@H]1C(=O)OC ZINC000611140325 358888840 /nfs/dbraw/zinc/88/88/40/358888840.db2.gz PORRNRQPSYZNOJ-JTQLQIEISA-N 1 2 211.261 0.274 20 30 BCEDLO CN(Cc1[nH+]ccn1C)c1ccc(C#N)c(N)n1 ZINC000578337595 366525497 /nfs/dbraw/zinc/52/54/97/366525497.db2.gz LFJUQGAUQIANDV-UHFFFAOYSA-N 1 2 242.286 0.905 20 30 BCEDLO C=C(C)C[N@@H+](C)[C@H](C)CS(C)(=O)=O ZINC000069862487 359035918 /nfs/dbraw/zinc/03/59/18/359035918.db2.gz OHRXFYLHTCMBRL-SECBINFHSA-N 1 2 205.323 0.927 20 30 BCEDLO C=C(C)C[N@H+](C)[C@H](C)CS(C)(=O)=O ZINC000069862487 359035921 /nfs/dbraw/zinc/03/59/21/359035921.db2.gz OHRXFYLHTCMBRL-SECBINFHSA-N 1 2 205.323 0.927 20 30 BCEDLO CN(Cc1[nH]cc[nH+]1)c1ccc(C#N)nn1 ZINC000611241074 359230608 /nfs/dbraw/zinc/23/06/08/359230608.db2.gz RLMNIUPXWMZKET-UHFFFAOYSA-N 1 2 214.232 0.708 20 30 BCEDLO C=C[C@@](C)(O)C(=O)NCc1[nH]c[nH+]c1C ZINC000611795670 359452703 /nfs/dbraw/zinc/45/27/03/359452703.db2.gz UFWVQBSAGWPKGV-SNVBAGLBSA-N 1 2 209.249 0.271 20 30 BCEDLO C#CC[N@@H+](CC(=O)NCc1cccnc1)C1CC1 ZINC000274122112 359511008 /nfs/dbraw/zinc/51/10/08/359511008.db2.gz GWMWUPDCDLKUJR-UHFFFAOYSA-N 1 2 243.310 0.795 20 30 BCEDLO C#CC[N@H+](CC(=O)NCc1cccnc1)C1CC1 ZINC000274122112 359511015 /nfs/dbraw/zinc/51/10/15/359511015.db2.gz GWMWUPDCDLKUJR-UHFFFAOYSA-N 1 2 243.310 0.795 20 30 BCEDLO CC[C@H](C(N)=O)[N@@H+]1CCC[C@](C)(C#N)C1 ZINC000612160602 359711516 /nfs/dbraw/zinc/71/15/16/359711516.db2.gz JPCOCMJDCXNNEN-MWLCHTKSSA-N 1 2 209.293 0.876 20 30 BCEDLO CC[C@H](C(N)=O)[N@H+]1CCC[C@](C)(C#N)C1 ZINC000612160602 359711520 /nfs/dbraw/zinc/71/15/20/359711520.db2.gz JPCOCMJDCXNNEN-MWLCHTKSSA-N 1 2 209.293 0.876 20 30 BCEDLO C[C@]1(C#N)CCC[N@H+](CC(=O)N2CCC2)C1 ZINC000612163323 359714223 /nfs/dbraw/zinc/71/42/23/359714223.db2.gz SABSRJZFAXTCRT-GFCCVEGCSA-N 1 2 221.304 0.844 20 30 BCEDLO C[C@]1(C#N)CCC[N@@H+](CC(=O)N2CCC2)C1 ZINC000612163323 359714229 /nfs/dbraw/zinc/71/42/29/359714229.db2.gz SABSRJZFAXTCRT-GFCCVEGCSA-N 1 2 221.304 0.844 20 30 BCEDLO C[C@@]1(C#N)CCC[N@@H+]([C@@H]2CCCNC2=O)C1 ZINC000612164209 359718429 /nfs/dbraw/zinc/71/84/29/359718429.db2.gz BAKIRHYWICXCOW-PWSUYJOCSA-N 1 2 221.304 0.891 20 30 BCEDLO C[C@@]1(C#N)CCC[N@H+]([C@@H]2CCCNC2=O)C1 ZINC000612164209 359718435 /nfs/dbraw/zinc/71/84/35/359718435.db2.gz BAKIRHYWICXCOW-PWSUYJOCSA-N 1 2 221.304 0.891 20 30 BCEDLO C[C@@H](C(=O)NC(N)=O)[N@@H+]1CCC[C@@](C)(C#N)C1 ZINC000612165767 359719878 /nfs/dbraw/zinc/71/98/78/359719878.db2.gz NZHLEIIGPDIDEC-KWQFWETISA-N 1 2 238.291 0.195 20 30 BCEDLO C[C@@H](C(=O)NC(N)=O)[N@H+]1CCC[C@@](C)(C#N)C1 ZINC000612165767 359719884 /nfs/dbraw/zinc/71/98/84/359719884.db2.gz NZHLEIIGPDIDEC-KWQFWETISA-N 1 2 238.291 0.195 20 30 BCEDLO C[C@H]([NH2+]CCC#N)C1(S(C)(=O)=O)CC1 ZINC000578524044 366591209 /nfs/dbraw/zinc/59/12/09/366591209.db2.gz AGZYDVATLBDRMM-QMMMGPOBSA-N 1 2 216.306 0.455 20 30 BCEDLO C[C@H](C[NH+]1CCC(C#N)CC1)CS(C)(=O)=O ZINC000163271687 202340689 /nfs/dbraw/zinc/34/06/89/202340689.db2.gz KEUAMRIFAFRMPE-SNVBAGLBSA-N 1 2 244.360 0.903 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@@H+]1CC[C@H](F)C1 ZINC000451179743 202371321 /nfs/dbraw/zinc/37/13/21/202371321.db2.gz BDIYGHOOXSMSKP-BDAKNGLRSA-N 1 2 200.257 0.721 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@H+]1CC[C@H](F)C1 ZINC000451179743 202371324 /nfs/dbraw/zinc/37/13/24/202371324.db2.gz BDIYGHOOXSMSKP-BDAKNGLRSA-N 1 2 200.257 0.721 20 30 BCEDLO C=CCNC(=O)NC(=O)[C@@H](C)[N@@H+]1CC[C@H](F)C1 ZINC000451185350 202373480 /nfs/dbraw/zinc/37/34/80/202373480.db2.gz LOCCXEYSJTWEAZ-BDAKNGLRSA-N 1 2 243.282 0.431 20 30 BCEDLO C=CCNC(=O)NC(=O)[C@@H](C)[N@H+]1CC[C@H](F)C1 ZINC000451185350 202373483 /nfs/dbraw/zinc/37/34/83/202373483.db2.gz LOCCXEYSJTWEAZ-BDAKNGLRSA-N 1 2 243.282 0.431 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)[C@@H]1CCCO1 ZINC000578657648 366622320 /nfs/dbraw/zinc/62/23/20/366622320.db2.gz SZNKAZJSIONIOF-ONGXEEELSA-N 1 2 225.292 0.125 20 30 BCEDLO C=C[C@](C)(O)C(=O)N[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000612692688 360005660 /nfs/dbraw/zinc/00/56/60/360005660.db2.gz CBHFZHXTUNUIHW-UFBFGSQYSA-N 1 2 235.287 0.320 20 30 BCEDLO C=C[C@](C)(O)C(=O)N[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000612692688 360005661 /nfs/dbraw/zinc/00/56/61/360005661.db2.gz CBHFZHXTUNUIHW-UFBFGSQYSA-N 1 2 235.287 0.320 20 30 BCEDLO C=C[C@@H](O)C(=O)N[C@H]1CCN(c2cccc[nH+]2)C1 ZINC000612905196 360167868 /nfs/dbraw/zinc/16/78/68/360167868.db2.gz PAICFOMVBPYZHE-WDEREUQCSA-N 1 2 247.298 0.323 20 30 BCEDLO C=C[C@H](O)C(=O)N1CC[C@H](c2[nH+]ccn2C)C1 ZINC000613008411 360270087 /nfs/dbraw/zinc/27/00/87/360270087.db2.gz LQLZYYOBQNAUBD-UWVGGRQHSA-N 1 2 235.287 0.283 20 30 BCEDLO C=C[C@@H](O)C(=O)N1CC[C@@H](c2[nH+]ccn2C)C1 ZINC000613008410 360270113 /nfs/dbraw/zinc/27/01/13/360270113.db2.gz LQLZYYOBQNAUBD-NXEZZACHSA-N 1 2 235.287 0.283 20 30 BCEDLO CC#CCNC(=O)[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000613121762 360381364 /nfs/dbraw/zinc/38/13/64/360381364.db2.gz KFOWHONNYMSZTD-VIFPVBQESA-N 1 2 217.272 0.654 20 30 BCEDLO CC#CCNC(=O)[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000613121762 360381371 /nfs/dbraw/zinc/38/13/71/360381371.db2.gz KFOWHONNYMSZTD-VIFPVBQESA-N 1 2 217.272 0.654 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CC[C@H](O)[C@H](C)C1 ZINC000300768473 360469647 /nfs/dbraw/zinc/46/96/47/360469647.db2.gz AIZXJBBTDYRJDC-BBBLOLIVSA-N 1 2 213.277 0.417 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CC[C@H](O)[C@H](C)C1 ZINC000300768473 360469650 /nfs/dbraw/zinc/46/96/50/360469650.db2.gz AIZXJBBTDYRJDC-BBBLOLIVSA-N 1 2 213.277 0.417 20 30 BCEDLO C[N@H+](CC(=O)N1CCNC1=O)CC(C)(C)C#N ZINC000433313002 201178943 /nfs/dbraw/zinc/17/89/43/201178943.db2.gz OJKUZRGHFQKQEL-UHFFFAOYSA-N 1 2 238.291 0.020 20 30 BCEDLO C[N@@H+](CC(=O)N1CCNC1=O)CC(C)(C)C#N ZINC000433313002 201178945 /nfs/dbraw/zinc/17/89/45/201178945.db2.gz OJKUZRGHFQKQEL-UHFFFAOYSA-N 1 2 238.291 0.020 20 30 BCEDLO C=C1CC(C)(C(=O)NCC[NH+]2CCOCC2)C1 ZINC000630414432 364150711 /nfs/dbraw/zinc/15/07/11/364150711.db2.gz SOMYQHWYRVUUNS-UHFFFAOYSA-N 1 2 238.331 0.791 20 30 BCEDLO CC#CC[NH2+]Cc1cn(Cc2nc(C)no2)nn1 ZINC000630599768 364311689 /nfs/dbraw/zinc/31/16/89/364311689.db2.gz OXGFHUFAZYWOPK-UHFFFAOYSA-N 1 2 246.274 0.131 20 30 BCEDLO C=C[C@@](C)(O)C(=O)N1CCn2c[nH+]cc2C1 ZINC000615039321 364404591 /nfs/dbraw/zinc/40/45/91/364404591.db2.gz JTEPUJNOHVYEAN-LLVKDONJSA-N 1 2 221.260 0.162 20 30 BCEDLO N#CCC(=O)N1CC[NH+]([C@@H]2CC[C@H](C#N)C2)CC1 ZINC000573264030 364790301 /nfs/dbraw/zinc/79/03/01/364790301.db2.gz QVSQBGQGBNTQLJ-NWDGAFQWSA-N 1 2 246.314 0.737 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)C[C@@H]1CCCO1 ZINC000574523361 365081990 /nfs/dbraw/zinc/08/19/90/365081990.db2.gz OICOUTMVNABHAT-JQWIXIFHSA-N 1 2 239.319 0.516 20 30 BCEDLO Cc1occc1C[N@H+](C)CC(=O)NCC#N ZINC000171734483 365230190 /nfs/dbraw/zinc/23/01/90/365230190.db2.gz KTCBNUFJPUCJBI-UHFFFAOYSA-N 1 2 221.260 0.660 20 30 BCEDLO Cc1occc1C[N@@H+](C)CC(=O)NCC#N ZINC000171734483 365230195 /nfs/dbraw/zinc/23/01/95/365230195.db2.gz KTCBNUFJPUCJBI-UHFFFAOYSA-N 1 2 221.260 0.660 20 30 BCEDLO CC(=O)N1CC[NH+](CCOCCC#N)CC1 ZINC000338902573 365440349 /nfs/dbraw/zinc/44/03/49/365440349.db2.gz LSWMBQFDUWISTC-UHFFFAOYSA-N 1 2 225.292 0.081 20 30 BCEDLO COC(=O)[C@H]1CCCC[N@@H+]1CCOCCC#N ZINC000338882178 365440524 /nfs/dbraw/zinc/44/05/24/365440524.db2.gz YFYYBEGNTRMIMN-LLVKDONJSA-N 1 2 240.303 0.944 20 30 BCEDLO COC(=O)[C@H]1CCCC[N@H+]1CCOCCC#N ZINC000338882178 365440527 /nfs/dbraw/zinc/44/05/27/365440527.db2.gz YFYYBEGNTRMIMN-LLVKDONJSA-N 1 2 240.303 0.944 20 30 BCEDLO CN(Cc1[nH+]ccn1C)C(=O)NCC1(C#N)CC1 ZINC000581644451 367648471 /nfs/dbraw/zinc/64/84/71/367648471.db2.gz VWXRLUYHHFKLLZ-UHFFFAOYSA-N 1 2 247.302 0.865 20 30 BCEDLO CC(C)C[C@H](C#N)NC(=O)[C@H]1C[N@H+](C)CCO1 ZINC000081325378 370869675 /nfs/dbraw/zinc/86/96/75/370869675.db2.gz AREXPUDNBNCIQJ-GHMZBOCLSA-N 1 2 239.319 0.371 20 30 BCEDLO CC(C)C[C@H](C#N)NC(=O)[C@H]1C[N@@H+](C)CCO1 ZINC000081325378 370869678 /nfs/dbraw/zinc/86/96/78/370869678.db2.gz AREXPUDNBNCIQJ-GHMZBOCLSA-N 1 2 239.319 0.371 20 30 BCEDLO C[C@@H](C[NH+]1CCOCC1)N1CC[C@](F)(C#N)C1 ZINC000615644685 368186242 /nfs/dbraw/zinc/18/62/42/368186242.db2.gz JRHUIIVFTRKKRM-RYUDHWBXSA-N 1 2 241.310 0.645 20 30 BCEDLO N#CCN(CC#N)C(=O)[C@H]1CCc2[nH+]ccn2C1 ZINC000615742167 368231472 /nfs/dbraw/zinc/23/14/72/368231472.db2.gz IHBITRCPWBVZMQ-JTQLQIEISA-N 1 2 243.270 0.321 20 30 BCEDLO C#CCC[NH+]1CCN(C(=O)c2cnccn2)CC1 ZINC000064443336 368605449 /nfs/dbraw/zinc/60/54/49/368605449.db2.gz QDCAHQAOLNUACY-UHFFFAOYSA-N 1 2 244.298 0.258 20 30 BCEDLO Cc1cc([C@H]2CCC[N@@H+]2CC(=O)NCC#N)on1 ZINC000066494489 368647878 /nfs/dbraw/zinc/64/78/78/368647878.db2.gz UREXYTKXNNBPGK-SNVBAGLBSA-N 1 2 248.286 0.760 20 30 BCEDLO Cc1cc([C@H]2CCC[N@H+]2CC(=O)NCC#N)on1 ZINC000066494489 368647883 /nfs/dbraw/zinc/64/78/83/368647883.db2.gz UREXYTKXNNBPGK-SNVBAGLBSA-N 1 2 248.286 0.760 20 30 BCEDLO CC[C@@H](CC#N)[NH2+]CC(=O)Nc1nncs1 ZINC000567364437 326174787 /nfs/dbraw/zinc/17/47/87/326174787.db2.gz JSTALDYFIGVDRD-ZETCQYMHSA-N 1 2 239.304 0.758 20 30 BCEDLO C[C@@H](C[NH+]1CCOCC1)Nc1nccnc1C#N ZINC000054378003 369069141 /nfs/dbraw/zinc/06/91/41/369069141.db2.gz XOKLLYADPSOJPI-JTQLQIEISA-N 1 2 247.302 0.481 20 30 BCEDLO N#C[C@@H]1CCC[C@H]1[NH2+]CC(=O)Nc1ccncc1 ZINC000459456713 203285362 /nfs/dbraw/zinc/28/53/62/203285362.db2.gz CHQXHAYCSCGILN-CMPLNLGQSA-N 1 2 244.298 0.724 20 30 BCEDLO N#C[C@H]1CCC[C@H]1[NH2+]CC(=O)Nc1ccncc1 ZINC000459456734 203284964 /nfs/dbraw/zinc/28/49/64/203284964.db2.gz CHQXHAYCSCGILN-ZYHUDNBSSA-N 1 2 244.298 0.724 20 30 BCEDLO Cc1cc(NCC[C@]2(O)CCOC2)c(C#N)c[nH+]1 ZINC000404197860 369422643 /nfs/dbraw/zinc/42/26/43/369422643.db2.gz JQHDPVXWIQHHBZ-ZDUSSCGKSA-N 1 2 247.298 0.637 20 30 BCEDLO Cn1ncnc1C[NH2+]CC1(C#N)CCCC1 ZINC000405174677 369448240 /nfs/dbraw/zinc/44/82/40/369448240.db2.gz QNRSUCSFVBNJAA-UHFFFAOYSA-N 1 2 219.292 0.989 20 30 BCEDLO CC1(C#N)CN(C(=O)[C@@H]2CCc3[nH+]ccn3C2)C1 ZINC000619510535 369451284 /nfs/dbraw/zinc/45/12/84/369451284.db2.gz WUKAJNYQMFIASJ-SNVBAGLBSA-N 1 2 244.298 0.818 20 30 BCEDLO COCC[N@H+](CCC#N)Cc1ccn(C)c(=O)c1 ZINC000072689608 369486805 /nfs/dbraw/zinc/48/68/05/369486805.db2.gz FIQBTOHNUIMZTD-UHFFFAOYSA-N 1 2 249.314 0.747 20 30 BCEDLO COCC[N@@H+](CCC#N)Cc1ccn(C)c(=O)c1 ZINC000072689608 369486806 /nfs/dbraw/zinc/48/68/06/369486806.db2.gz FIQBTOHNUIMZTD-UHFFFAOYSA-N 1 2 249.314 0.747 20 30 BCEDLO C=C[C@H]([NH2+]CCCO[C@H]1CCOC1)C(=O)OC ZINC000619703296 369535630 /nfs/dbraw/zinc/53/56/30/369535630.db2.gz ZPWAARXHOLLKDY-QWRGUYRKSA-N 1 2 243.303 0.499 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CCC[C@@H](OCCO)C1 ZINC000619718092 369547718 /nfs/dbraw/zinc/54/77/18/369547718.db2.gz WZTKISFALLTOTE-GHMZBOCLSA-N 1 2 243.303 0.187 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CCC[C@@H](OCCO)C1 ZINC000619718092 369547721 /nfs/dbraw/zinc/54/77/21/369547721.db2.gz WZTKISFALLTOTE-GHMZBOCLSA-N 1 2 243.303 0.187 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+](C)C[C@@H]1CCC[C@@H]1O ZINC000619719896 369550054 /nfs/dbraw/zinc/55/00/54/369550054.db2.gz LMUDJKNNNHUQKH-AXFHLTTASA-N 1 2 227.304 0.807 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+](C)C[C@@H]1CCC[C@@H]1O ZINC000619719896 369550057 /nfs/dbraw/zinc/55/00/57/369550057.db2.gz LMUDJKNNNHUQKH-AXFHLTTASA-N 1 2 227.304 0.807 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+](C)CCCC(=O)NC ZINC000619720067 369550113 /nfs/dbraw/zinc/55/01/13/369550113.db2.gz XOAZPSUZWPZVAI-VIFPVBQESA-N 1 2 228.292 0.172 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+](C)CCCC(=O)NC ZINC000619720067 369550118 /nfs/dbraw/zinc/55/01/18/369550118.db2.gz XOAZPSUZWPZVAI-VIFPVBQESA-N 1 2 228.292 0.172 20 30 BCEDLO C=C[C@@H](C(=O)OC)N1CCn2cc(C)[nH+]c2C1 ZINC000619720591 369551336 /nfs/dbraw/zinc/55/13/36/369551336.db2.gz UBGOLGKIJGQXPX-JTQLQIEISA-N 1 2 235.287 0.735 20 30 BCEDLO Cn1cc(C[N@@H+]2C[C@@H]3COC[C@H](C2)O3)cc1C#N ZINC000619847352 369618807 /nfs/dbraw/zinc/61/88/07/369618807.db2.gz TYFLHFHWCRIUFT-BETUJISGSA-N 1 2 247.298 0.496 20 30 BCEDLO Cn1cc(C[N@H+]2C[C@@H]3COC[C@H](C2)O3)cc1C#N ZINC000619847352 369618810 /nfs/dbraw/zinc/61/88/10/369618810.db2.gz TYFLHFHWCRIUFT-BETUJISGSA-N 1 2 247.298 0.496 20 30 BCEDLO N#Cc1cccc(C[N@H+]2CCC[C@@H]2C(N)=O)n1 ZINC000602680918 369840082 /nfs/dbraw/zinc/84/00/82/369840082.db2.gz HOPRHONGVSGYCT-LLVKDONJSA-N 1 2 230.271 0.403 20 30 BCEDLO N#Cc1cccc(C[N@@H+]2CCC[C@@H]2C(N)=O)n1 ZINC000602680918 369840084 /nfs/dbraw/zinc/84/00/84/369840084.db2.gz HOPRHONGVSGYCT-LLVKDONJSA-N 1 2 230.271 0.403 20 30 BCEDLO N#Cc1cccc(C[N@H+]2C[C@@H](F)C[C@H]2CO)n1 ZINC000602627538 369830195 /nfs/dbraw/zinc/83/01/95/369830195.db2.gz GGRWSWAHCQEWHI-CABZTGNLSA-N 1 2 235.262 0.858 20 30 BCEDLO N#Cc1cccc(C[N@@H+]2C[C@@H](F)C[C@H]2CO)n1 ZINC000602627538 369830200 /nfs/dbraw/zinc/83/02/00/369830200.db2.gz GGRWSWAHCQEWHI-CABZTGNLSA-N 1 2 235.262 0.858 20 30 BCEDLO CC(C)NC(=O)C[N@H+](C)Cc1cccc(C#N)n1 ZINC000602434956 369788708 /nfs/dbraw/zinc/78/87/08/369788708.db2.gz YFTJZJFXSFLFGA-UHFFFAOYSA-N 1 2 246.314 0.910 20 30 BCEDLO CC(C)NC(=O)C[N@@H+](C)Cc1cccc(C#N)n1 ZINC000602434956 369788710 /nfs/dbraw/zinc/78/87/10/369788710.db2.gz YFTJZJFXSFLFGA-UHFFFAOYSA-N 1 2 246.314 0.910 20 30 BCEDLO CN1CC[C@H]([N@H+](C)Cc2cccc(C#N)n2)C1=O ZINC000602472431 369793006 /nfs/dbraw/zinc/79/30/06/369793006.db2.gz HYFAVZFKSAERKL-LBPRGKRZSA-N 1 2 244.298 0.616 20 30 BCEDLO CN1CC[C@H]([N@@H+](C)Cc2cccc(C#N)n2)C1=O ZINC000602472431 369793010 /nfs/dbraw/zinc/79/30/10/369793010.db2.gz HYFAVZFKSAERKL-LBPRGKRZSA-N 1 2 244.298 0.616 20 30 BCEDLO N#Cc1cccc(C[N@H+]2CCSC[C@H]2CO)n1 ZINC000602750136 369849168 /nfs/dbraw/zinc/84/91/68/369849168.db2.gz CWXFIHVWFIOVNP-GFCCVEGCSA-N 1 2 249.339 0.863 20 30 BCEDLO N#Cc1cccc(C[N@@H+]2CCSC[C@H]2CO)n1 ZINC000602750136 369849171 /nfs/dbraw/zinc/84/91/71/369849171.db2.gz CWXFIHVWFIOVNP-GFCCVEGCSA-N 1 2 249.339 0.863 20 30 BCEDLO C=C[C@@](C)(O)CC(=O)N[C@@H](C)c1[nH+]ccn1C ZINC000620605456 369954467 /nfs/dbraw/zinc/95/44/67/369954467.db2.gz DNMQYUDRFOBGNG-JOYOIKCWSA-N 1 2 237.303 0.924 20 30 BCEDLO C=C[C@@](C)(O)C(=O)N[C@@H](C)c1[nH+]ccn1C ZINC000620610440 369956841 /nfs/dbraw/zinc/95/68/41/369956841.db2.gz WNRPFECYBQVSRM-GZMMTYOYSA-N 1 2 223.276 0.534 20 30 BCEDLO C[C@H](CC#N)[NH2+][C@H](C)C(=O)NCC(F)(F)F ZINC000309749122 370251998 /nfs/dbraw/zinc/25/19/98/370251998.db2.gz JYQFEWLHJDPDKG-RNFRBKRXSA-N 1 2 237.225 0.945 20 30 BCEDLO C=CCCNC(=O)NC[C@@H]1COCC[N@H+]1C ZINC000624345420 371489447 /nfs/dbraw/zinc/48/94/47/371489447.db2.gz HLZQGFAOWCDVTI-SNVBAGLBSA-N 1 2 227.308 0.192 20 30 BCEDLO C=CCCNC(=O)NC[C@@H]1COCC[N@@H+]1C ZINC000624345420 371489449 /nfs/dbraw/zinc/48/94/49/371489449.db2.gz HLZQGFAOWCDVTI-SNVBAGLBSA-N 1 2 227.308 0.192 20 30 BCEDLO C=CCCN(C)C(=O)C1([NH+]2CCOCC2)CC1 ZINC000632703176 373081869 /nfs/dbraw/zinc/08/18/69/373081869.db2.gz RZCRHRIRIWTSBM-UHFFFAOYSA-N 1 2 238.331 0.886 20 30 BCEDLO C#CCC(C)(C)C(=O)NC[C@H]1C[NH+]2CCN1CC2 ZINC000185915662 532993786 /nfs/dbraw/zinc/99/37/86/532993786.db2.gz DALNVYMWAPOQFO-LBPRGKRZSA-N 1 2 249.358 0.152 20 30 BCEDLO N#CCN1CC[NH+](Cc2cncs2)CC1 ZINC000092936143 384198736 /nfs/dbraw/zinc/19/87/36/384198736.db2.gz AWDRHOMQUKUBSR-UHFFFAOYSA-N 1 2 222.317 0.784 20 30 BCEDLO N#Cc1ccc(C[N@@H+]2CCN3C(=O)CC[C@@H]3C2)o1 ZINC000335202605 384241163 /nfs/dbraw/zinc/24/11/63/384241163.db2.gz GEIRQDJIBMKGEL-SNVBAGLBSA-N 1 2 245.282 0.958 20 30 BCEDLO N#Cc1ccc(C[N@H+]2CCN3C(=O)CC[C@@H]3C2)o1 ZINC000335202605 384241166 /nfs/dbraw/zinc/24/11/66/384241166.db2.gz GEIRQDJIBMKGEL-SNVBAGLBSA-N 1 2 245.282 0.958 20 30 BCEDLO C[N@H+](Cc1ccc(C#N)s1)[C@H]1CCNC1=O ZINC000336369999 384217556 /nfs/dbraw/zinc/21/75/56/384217556.db2.gz IYWTXHWKCSWHKL-JTQLQIEISA-N 1 2 235.312 0.940 20 30 BCEDLO C[N@@H+](Cc1ccc(C#N)s1)[C@H]1CCNC1=O ZINC000336369999 384217560 /nfs/dbraw/zinc/21/75/60/384217560.db2.gz IYWTXHWKCSWHKL-JTQLQIEISA-N 1 2 235.312 0.940 20 30 BCEDLO C[N@H+](Cc1ccc(C#N)s1)[C@@H]1CCNC1=O ZINC000336370000 384218898 /nfs/dbraw/zinc/21/88/98/384218898.db2.gz IYWTXHWKCSWHKL-SNVBAGLBSA-N 1 2 235.312 0.940 20 30 BCEDLO C[N@@H+](Cc1ccc(C#N)s1)[C@@H]1CCNC1=O ZINC000336370000 384218903 /nfs/dbraw/zinc/21/89/03/384218903.db2.gz IYWTXHWKCSWHKL-SNVBAGLBSA-N 1 2 235.312 0.940 20 30 BCEDLO Cc1cc(N[C@H]2[C@@H]3COC[C@@H]32)c(C#N)c[nH+]1 ZINC000333333219 384265465 /nfs/dbraw/zinc/26/54/65/384265465.db2.gz AAACJDPSCUJKOP-IAZYJMLFSA-N 1 2 215.256 0.740 20 30 BCEDLO CNC(=O)C1C[NH+](Cc2ccc(C#N)c(F)c2)C1 ZINC000335313565 384274071 /nfs/dbraw/zinc/27/40/71/384274071.db2.gz PFIDMSCREHDZQX-UHFFFAOYSA-N 1 2 247.273 0.875 20 30 BCEDLO C=CCCOCCNc1nc(C)[nH+]c(N)n1 ZINC000304413429 384286824 /nfs/dbraw/zinc/28/68/24/384286824.db2.gz CMMDLSHNBKCMRG-UHFFFAOYSA-N 1 2 223.280 0.767 20 30 BCEDLO C=CCCOCCNc1nc(N)nc(C)[nH+]1 ZINC000304413429 384286828 /nfs/dbraw/zinc/28/68/28/384286828.db2.gz CMMDLSHNBKCMRG-UHFFFAOYSA-N 1 2 223.280 0.767 20 30 BCEDLO CC[C@@H](C#N)C(=O)NCc1[nH+]ccn1C ZINC000070855028 384357081 /nfs/dbraw/zinc/35/70/81/384357081.db2.gz KMERGFOOPBCRRT-QMMMGPOBSA-N 1 2 206.249 0.586 20 30 BCEDLO C#CC[N@H+]1CCN(CCC)C(=O)C1(C)C ZINC000187863452 384328235 /nfs/dbraw/zinc/32/82/35/384328235.db2.gz NPHKSEUCTUCUSR-UHFFFAOYSA-N 1 2 208.305 0.952 20 30 BCEDLO C#CC[N@@H+]1CCN(CCC)C(=O)C1(C)C ZINC000187863452 384328239 /nfs/dbraw/zinc/32/82/39/384328239.db2.gz NPHKSEUCTUCUSR-UHFFFAOYSA-N 1 2 208.305 0.952 20 30 BCEDLO CC(C)COC[C@H](O)C[N@H+](C)CCC#N ZINC000175583256 384457076 /nfs/dbraw/zinc/45/70/76/384457076.db2.gz BLZNIKXIOCFIQS-LLVKDONJSA-N 1 2 214.309 0.865 20 30 BCEDLO CC(C)COC[C@H](O)C[N@@H+](C)CCC#N ZINC000175583256 384457081 /nfs/dbraw/zinc/45/70/81/384457081.db2.gz BLZNIKXIOCFIQS-LLVKDONJSA-N 1 2 214.309 0.865 20 30 BCEDLO C=CCOC[C@@H]([NH2+]C(C)C)C(=O)OC ZINC000336651577 384623618 /nfs/dbraw/zinc/62/36/18/384623618.db2.gz JVYRMUDODJJPEW-SECBINFHSA-N 1 2 201.266 0.729 20 30 BCEDLO CC#CC[NH+]1CCN(c2nc(C)ns2)CC1 ZINC000081576781 384625208 /nfs/dbraw/zinc/62/52/08/384625208.db2.gz GZZVWRLTHFMUQL-UHFFFAOYSA-N 1 2 236.344 0.992 20 30 BCEDLO C#CC[N@H+]1CCN(c2nccnc2C#N)C[C@@H]1C ZINC000155486807 384722743 /nfs/dbraw/zinc/72/27/43/384722743.db2.gz BPUZWPCFVDDVNU-NSHDSACASA-N 1 2 241.298 0.492 20 30 BCEDLO C#CC[N@@H+]1CCN(c2nccnc2C#N)C[C@@H]1C ZINC000155486807 384722749 /nfs/dbraw/zinc/72/27/49/384722749.db2.gz BPUZWPCFVDDVNU-NSHDSACASA-N 1 2 241.298 0.492 20 30 BCEDLO C#Cc1ccc(C[NH+]2CC(O)(COC)C2)cc1 ZINC000297387572 384796253 /nfs/dbraw/zinc/79/62/53/384796253.db2.gz BAJRAMBQVIPEKK-UHFFFAOYSA-N 1 2 231.295 0.861 20 30 BCEDLO C#CC(C)(C)[N@H+](C)Cc1cc(=O)n2[nH]ccc2n1 ZINC000491071110 384808714 /nfs/dbraw/zinc/80/87/14/384808714.db2.gz IGFPDRSKXVUWMX-UHFFFAOYSA-N 1 2 244.298 0.866 20 30 BCEDLO C#CC(C)(C)[N@@H+](C)Cc1cc(=O)n2[nH]ccc2n1 ZINC000491071110 384808723 /nfs/dbraw/zinc/80/87/23/384808723.db2.gz IGFPDRSKXVUWMX-UHFFFAOYSA-N 1 2 244.298 0.866 20 30 BCEDLO Cn1cc[nH+]c1CN1CCOC[C@@H]1C#N ZINC000177112240 384870542 /nfs/dbraw/zinc/87/05/42/384870542.db2.gz CWLPKBUKVQNYRY-VIFPVBQESA-N 1 2 206.249 0.144 20 30 BCEDLO Cc1noc(C)c1CO[NH+]=C(N)CCO ZINC000186790251 384883825 /nfs/dbraw/zinc/88/38/25/384883825.db2.gz JBZBAQGESGOZOD-UHFFFAOYSA-N 1 2 213.237 0.463 20 30 BCEDLO C#CC[NH+](CC#C)[C@H]1CCCN(C)C1=O ZINC000491430596 384838321 /nfs/dbraw/zinc/83/83/21/384838321.db2.gz YQKCMOQOOAXJNX-NSHDSACASA-N 1 2 204.273 0.176 20 30 BCEDLO CN(Cc1[nH+]ccn1C)c1ccc(C#N)nn1 ZINC000301926143 384947141 /nfs/dbraw/zinc/94/71/41/384947141.db2.gz MSHXNBDVTFPYQR-UHFFFAOYSA-N 1 2 228.259 0.718 20 30 BCEDLO N#C[C@H]1CSCCN1C(=O)Cn1cc[nH+]c1 ZINC000557571373 385018965 /nfs/dbraw/zinc/01/89/65/385018965.db2.gz HGWSAXQJXSDIAD-VIFPVBQESA-N 1 2 236.300 0.351 20 30 BCEDLO C[C@H]1C(=O)NCCC[N@H+]1Cc1ccc(C#N)o1 ZINC000189079490 385087645 /nfs/dbraw/zinc/08/76/45/385087645.db2.gz PVILQDQYLJTGFV-VIFPVBQESA-N 1 2 233.271 0.862 20 30 BCEDLO C[C@H]1C(=O)NCCC[N@@H+]1Cc1ccc(C#N)o1 ZINC000189079490 385087652 /nfs/dbraw/zinc/08/76/52/385087652.db2.gz PVILQDQYLJTGFV-VIFPVBQESA-N 1 2 233.271 0.862 20 30 BCEDLO CCNC(=O)NC(=O)[C@H](C)[N@H+](C)[C@H](C)CC#N ZINC000246025936 385094821 /nfs/dbraw/zinc/09/48/21/385094821.db2.gz QQXLDUFYLSZYCI-BDAKNGLRSA-N 1 2 240.307 0.455 20 30 BCEDLO CCNC(=O)NC(=O)[C@H](C)[N@@H+](C)[C@H](C)CC#N ZINC000246025936 385094826 /nfs/dbraw/zinc/09/48/26/385094826.db2.gz QQXLDUFYLSZYCI-BDAKNGLRSA-N 1 2 240.307 0.455 20 30 BCEDLO C#CCN(C)C(=O)[C@@H]1CCn2c[nH+]cc2C1 ZINC000491567571 385157954 /nfs/dbraw/zinc/15/79/54/385157954.db2.gz MALWWANWINYVIE-SNVBAGLBSA-N 1 2 217.272 0.537 20 30 BCEDLO CC#CC[N@@H+]1Cc2ccccc2C[C@H]1C(N)=O ZINC000157430850 385178649 /nfs/dbraw/zinc/17/86/49/385178649.db2.gz SJYODXDMTWTKNS-ZDUSSCGKSA-N 1 2 228.295 0.922 20 30 BCEDLO CC#CC[N@H+]1Cc2ccccc2C[C@H]1C(N)=O ZINC000157430850 385178655 /nfs/dbraw/zinc/17/86/55/385178655.db2.gz SJYODXDMTWTKNS-ZDUSSCGKSA-N 1 2 228.295 0.922 20 30 BCEDLO N#CC1CN(C(=O)[C@H]2CCc3[nH+]ccn3C2)C1 ZINC000590483731 385343083 /nfs/dbraw/zinc/34/30/83/385343083.db2.gz DRBCDUYHAPYJQQ-JTQLQIEISA-N 1 2 230.271 0.427 20 30 BCEDLO C#C[C@H](CC)NC(=O)N[C@H]1CCn2cc[nH+]c2C1 ZINC000491351580 385385479 /nfs/dbraw/zinc/38/54/79/385385479.db2.gz URZKPZNOZPMJGZ-MNOVXSKESA-N 1 2 246.314 0.909 20 30 BCEDLO C=CC[C@@H](CO)CNC(=O)C=Cc1c[nH]c[nH+]1 ZINC000492813679 385438963 /nfs/dbraw/zinc/43/89/63/385438963.db2.gz QGNJGYVIPIRCOH-UMCURTJPSA-N 1 2 235.287 0.724 20 30 BCEDLO C#CC[NH+](CC#C)[C@@H](C)C(=O)N(C)CCC#N ZINC000299457944 533119042 /nfs/dbraw/zinc/11/90/42/533119042.db2.gz ZUWHHSXYFGXCCH-LBPRGKRZSA-N 1 2 231.299 0.315 20 30 BCEDLO CCC[N@H+](CC#N)C[C@@H](O)Cn1cccn1 ZINC000171637918 385503759 /nfs/dbraw/zinc/50/37/59/385503759.db2.gz LETYLDIBYNNMDF-LLVKDONJSA-N 1 2 222.292 0.480 20 30 BCEDLO CCC[N@@H+](CC#N)C[C@@H](O)Cn1cccn1 ZINC000171637918 385503762 /nfs/dbraw/zinc/50/37/62/385503762.db2.gz LETYLDIBYNNMDF-LLVKDONJSA-N 1 2 222.292 0.480 20 30 BCEDLO C#CC[C@@H](NC(=O)/C=C\c1[nH]cc[nH+]1)C(=O)OC ZINC000493080238 385514615 /nfs/dbraw/zinc/51/46/15/385514615.db2.gz DYWBGLBTNJHUSR-SSJHQANKSA-N 1 2 247.254 0.104 20 30 BCEDLO CC(C)(C)C[N@H+](CCC#N)CC(=O)NCC#N ZINC000109813344 385488921 /nfs/dbraw/zinc/48/89/21/385488921.db2.gz UNCVZYDIDVPZKM-UHFFFAOYSA-N 1 2 236.319 0.888 20 30 BCEDLO CC(C)(C)C[N@@H+](CCC#N)CC(=O)NCC#N ZINC000109813344 385488923 /nfs/dbraw/zinc/48/89/23/385488923.db2.gz UNCVZYDIDVPZKM-UHFFFAOYSA-N 1 2 236.319 0.888 20 30 BCEDLO C=CCOC[C@H]([NH2+]C[C@H]1C[C@@H]1C)C(=O)OC ZINC000309490089 385618499 /nfs/dbraw/zinc/61/84/99/385618499.db2.gz WUZYYWKLEUFWBG-AXFHLTTASA-N 1 2 227.304 0.976 20 30 BCEDLO C=CCOC[C@H]([NH2+]C[C@H]1C[C@H]1C)C(=O)OC ZINC000309490093 385619399 /nfs/dbraw/zinc/61/93/99/385619399.db2.gz WUZYYWKLEUFWBG-MXWKQRLJSA-N 1 2 227.304 0.976 20 30 BCEDLO COC(=O)[C@@H]1CSCC[N@H+](CCC#N)C1 ZINC000408462649 385747972 /nfs/dbraw/zinc/74/79/72/385747972.db2.gz AGBFLSHCEHXVCF-VIFPVBQESA-N 1 2 228.317 0.738 20 30 BCEDLO COC(=O)[C@@H]1CSCC[N@@H+](CCC#N)C1 ZINC000408462649 385747974 /nfs/dbraw/zinc/74/79/74/385747974.db2.gz AGBFLSHCEHXVCF-VIFPVBQESA-N 1 2 228.317 0.738 20 30 BCEDLO CC#CCC[N@H+]1C[C@H](O)C[C@H]1C(=O)OC ZINC000185026542 385722819 /nfs/dbraw/zinc/72/28/19/385722819.db2.gz JHNLCNWMRVUQDT-ZJUUUORDSA-N 1 2 211.261 0.008 20 30 BCEDLO CC#CCC[N@@H+]1C[C@H](O)C[C@H]1C(=O)OC ZINC000185026542 385722825 /nfs/dbraw/zinc/72/28/25/385722825.db2.gz JHNLCNWMRVUQDT-ZJUUUORDSA-N 1 2 211.261 0.008 20 30 BCEDLO C#CC[N@@H+]1CCCN(S(=O)(=O)C2CC2)CC1 ZINC000374846428 533151779 /nfs/dbraw/zinc/15/17/79/533151779.db2.gz ZIACOYLINWGSAY-UHFFFAOYSA-N 1 2 242.344 0.120 20 30 BCEDLO C#CC[N@H+]1CCCN(S(=O)(=O)C2CC2)CC1 ZINC000374846428 533151773 /nfs/dbraw/zinc/15/17/73/533151773.db2.gz ZIACOYLINWGSAY-UHFFFAOYSA-N 1 2 242.344 0.120 20 30 BCEDLO C=CCNC(=O)CN1CCn2c[nH+]cc2C1 ZINC000647940652 385879055 /nfs/dbraw/zinc/87/90/55/385879055.db2.gz NRUHTWFNGRWSCZ-UHFFFAOYSA-N 1 2 220.276 0.001 20 30 BCEDLO C#CC[NH+]1CCN(c2cncc(OC)n2)CC1 ZINC000377743562 533156812 /nfs/dbraw/zinc/15/68/12/533156812.db2.gz MHZCHWLZTNCLQZ-UHFFFAOYSA-N 1 2 232.287 0.240 20 30 BCEDLO C#CC[NH+]1CCN(c2cc(C)ncn2)CC1 ZINC000301226827 533156347 /nfs/dbraw/zinc/15/63/47/533156347.db2.gz FDODAAJHRDVZJE-UHFFFAOYSA-N 1 2 216.288 0.540 20 30 BCEDLO C[C@@H](C(=O)N(C)CCC#N)[NH+]1CCOCC1 ZINC000052867840 386203365 /nfs/dbraw/zinc/20/33/65/386203365.db2.gz QZCMQHDTGWXFNX-JTQLQIEISA-N 1 2 225.292 0.079 20 30 BCEDLO C[C@H](CNc1ncncc1C#N)Cn1cc[nH+]c1 ZINC000571839539 386222139 /nfs/dbraw/zinc/22/21/39/386222139.db2.gz NWIYPEBJKYURRC-SNVBAGLBSA-N 1 2 242.286 0.715 20 30 BCEDLO C[C@@H](CNc1ncncc1C#N)Cn1cc[nH+]c1 ZINC000571839538 386222542 /nfs/dbraw/zinc/22/25/42/386222542.db2.gz NWIYPEBJKYURRC-JTQLQIEISA-N 1 2 242.286 0.715 20 30 BCEDLO C[C@H](C#N)C(=O)NCC[N@@H+]1CCOC(C)(C)C1 ZINC000347119154 386233867 /nfs/dbraw/zinc/23/38/67/386233867.db2.gz WKWRERNQRGNBRE-SNVBAGLBSA-N 1 2 239.319 0.373 20 30 BCEDLO C[C@H](C#N)C(=O)NCC[N@H+]1CCOC(C)(C)C1 ZINC000347119154 386233871 /nfs/dbraw/zinc/23/38/71/386233871.db2.gz WKWRERNQRGNBRE-SNVBAGLBSA-N 1 2 239.319 0.373 20 30 BCEDLO Cc1cc(NCCCOCCO)c(C#N)c[nH+]1 ZINC000398988342 386324593 /nfs/dbraw/zinc/32/45/93/386324593.db2.gz IPTMLMUZYNRMNX-UHFFFAOYSA-N 1 2 235.287 0.495 20 30 BCEDLO C=CCNC(=O)CN1CCc2[nH+]c[nH]c2C1 ZINC000647934025 386428335 /nfs/dbraw/zinc/42/83/35/386428335.db2.gz XEXZVOJKZHGUBH-UHFFFAOYSA-N 1 2 220.276 0.070 20 30 BCEDLO CC#CC[C@@H](CO)Nc1nc[nH+]c2c1OCCN2 ZINC000645407412 386497799 /nfs/dbraw/zinc/49/77/99/386497799.db2.gz VPECPPUHTRAGJQ-VIFPVBQESA-N 1 2 248.286 0.467 20 30 BCEDLO CC#CC[C@@H](CO)Nc1[nH+]cnc2c1OCCN2 ZINC000645407412 386497804 /nfs/dbraw/zinc/49/78/04/386497804.db2.gz VPECPPUHTRAGJQ-VIFPVBQESA-N 1 2 248.286 0.467 20 30 BCEDLO C#CCCNC(=O)NCc1c[nH+]ccc1OC ZINC000292751689 386643858 /nfs/dbraw/zinc/64/38/58/386643858.db2.gz RICQMBBFASAJHN-UHFFFAOYSA-N 1 2 233.271 0.913 20 30 BCEDLO CN(CC[NH+]1CCOCC1)c1cc(C#N)ncn1 ZINC000572209723 386651566 /nfs/dbraw/zinc/65/15/66/386651566.db2.gz JFPFQALNSCVKRU-UHFFFAOYSA-N 1 2 247.302 0.117 20 30 BCEDLO Cc1[nH]c(C(=O)NCc2nnc(C)n2C)c[nH+]1 ZINC000330458860 386718378 /nfs/dbraw/zinc/71/83/78/386718378.db2.gz PPNLDOGWNWCIQI-UHFFFAOYSA-N 1 2 234.263 0.660 20 30 BCEDLO C[C@H](CC#N)NC(=O)[C@@H](c1c[nH+]cn1C)N(C)C ZINC000330465233 386722660 /nfs/dbraw/zinc/72/26/60/386722660.db2.gz WJAZEOZNVRVUFE-MWLCHTKSSA-N 1 2 249.318 0.441 20 30 BCEDLO Cc1[nH]c(C(=O)NCc2ncn(C)n2)c[nH+]1 ZINC000330603443 386807931 /nfs/dbraw/zinc/80/79/31/386807931.db2.gz XKSSOJAFWXCBGN-UHFFFAOYSA-N 1 2 220.236 0.351 20 30 BCEDLO C[C@H](Cn1cc[nH+]c1)NC(=O)c1cc(C#N)c[nH]1 ZINC000267095737 386813194 /nfs/dbraw/zinc/81/31/94/386813194.db2.gz NRGOXONIGJOFJC-SECBINFHSA-N 1 2 243.270 0.901 20 30 BCEDLO COCC[C@](C)(O)CNc1cc(C)[nH+]cc1C#N ZINC000399094860 386815782 /nfs/dbraw/zinc/81/57/82/386815782.db2.gz XXCICBKRKJQPCW-ZDUSSCGKSA-N 1 2 249.314 0.883 20 30 BCEDLO C#CC[C@@H](C)NC(=O)[C@@H]1COCC[N@H+]1CC ZINC000367742181 533205124 /nfs/dbraw/zinc/20/51/24/533205124.db2.gz ZCVDNCQIFMINKI-MNOVXSKESA-N 1 2 224.304 0.235 20 30 BCEDLO C#CC[C@@H](C)NC(=O)[C@@H]1COCC[N@@H+]1CC ZINC000367742181 533205129 /nfs/dbraw/zinc/20/51/29/533205129.db2.gz ZCVDNCQIFMINKI-MNOVXSKESA-N 1 2 224.304 0.235 20 30 BCEDLO CO[C@@]1(CNc2cc(C)[nH+]cc2C#N)CCOC1 ZINC000399512714 386930496 /nfs/dbraw/zinc/93/04/96/386930496.db2.gz NXUFIEBHYGYPOI-CYBMUJFWSA-N 1 2 247.298 0.901 20 30 BCEDLO CCNC(=O)CNc1cc(C)[nH+]cc1C#N ZINC000399570518 387019753 /nfs/dbraw/zinc/01/97/53/387019753.db2.gz ILLLIIVVFLHUEE-UHFFFAOYSA-N 1 2 218.260 0.232 20 30 BCEDLO CC(C)(C#N)[N@@H+]1CCC[C@@H](CC(N)=O)C1 ZINC000161371477 387203156 /nfs/dbraw/zinc/20/31/56/387203156.db2.gz UYHWWRLXONXEIQ-VIFPVBQESA-N 1 2 209.293 0.876 20 30 BCEDLO CC(C)(C#N)[N@H+]1CCC[C@@H](CC(N)=O)C1 ZINC000161371477 387203164 /nfs/dbraw/zinc/20/31/64/387203164.db2.gz UYHWWRLXONXEIQ-VIFPVBQESA-N 1 2 209.293 0.876 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)[C@@H]1CCCS1 ZINC000514676481 387293450 /nfs/dbraw/zinc/29/34/50/387293450.db2.gz WDABSOBXAQJLMI-GXSJLCMTSA-N 1 2 241.360 0.842 20 30 BCEDLO C=CCOCCCC(=O)NCCn1cc[nH+]c1 ZINC000079543356 387367216 /nfs/dbraw/zinc/36/72/16/387367216.db2.gz QLUWDHDGMAXRRO-UHFFFAOYSA-N 1 2 237.303 0.982 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)c1ccco1 ZINC000572337208 387332453 /nfs/dbraw/zinc/33/24/53/387332453.db2.gz CUJGXHKYFVYDAK-NSHDSACASA-N 1 2 221.260 0.853 20 30 BCEDLO C=CC[C@H](CO)NC(=O)c1c[nH+]c(C)[nH]1 ZINC000273600591 387461007 /nfs/dbraw/zinc/46/10/07/387461007.db2.gz RUDKFJXHWJRSTO-MRVPVSSYSA-N 1 2 209.249 0.385 20 30 BCEDLO C#CCC[NH+]1CCN(C(=O)c2ccncn2)CC1 ZINC000275313185 387507788 /nfs/dbraw/zinc/50/77/88/387507788.db2.gz NUMNGSFZNBPVDQ-UHFFFAOYSA-N 1 2 244.298 0.258 20 30 BCEDLO C#CC[N@@H+](CC(=O)NCCOCC)C1CC1 ZINC000274246644 387466847 /nfs/dbraw/zinc/46/68/47/387466847.db2.gz YWEBBZRDRDDDSJ-UHFFFAOYSA-N 1 2 224.304 0.237 20 30 BCEDLO C#CC[N@H+](CC(=O)NCCOCC)C1CC1 ZINC000274246644 387466853 /nfs/dbraw/zinc/46/68/53/387466853.db2.gz YWEBBZRDRDDDSJ-UHFFFAOYSA-N 1 2 224.304 0.237 20 30 BCEDLO CC#CCCNC(=O)N[C@H]1CCn2cc[nH+]c2C1 ZINC000430257434 387601067 /nfs/dbraw/zinc/60/10/67/387601067.db2.gz LFMCAMYIQUNHTO-NSHDSACASA-N 1 2 246.314 0.911 20 30 BCEDLO C=CCNC(=O)N(C)[C@@H](C)C[NH+]1CCOCC1 ZINC000432645493 387807363 /nfs/dbraw/zinc/80/73/63/387807363.db2.gz PCHPVUMKZRHKMX-NSHDSACASA-N 1 2 241.335 0.535 20 30 BCEDLO C[N@H+](CCC#N)C[C@@H](O)COCC(F)(F)F ZINC000432828690 387830986 /nfs/dbraw/zinc/83/09/86/387830986.db2.gz KHNJDBDCCUHVJM-MRVPVSSYSA-N 1 2 240.225 0.772 20 30 BCEDLO C[N@@H+](CCC#N)C[C@@H](O)COCC(F)(F)F ZINC000432828690 387830992 /nfs/dbraw/zinc/83/09/92/387830992.db2.gz KHNJDBDCCUHVJM-MRVPVSSYSA-N 1 2 240.225 0.772 20 30 BCEDLO CCCNC(=O)[C@@H](C)[N@H+](C)C[C@H](C)C#N ZINC000250573322 135054233 /nfs/dbraw/zinc/05/42/33/135054233.db2.gz ZHAAMPMPGQFEQJ-NXEZZACHSA-N 1 2 211.309 0.993 20 30 BCEDLO CCCNC(=O)[C@@H](C)[N@@H+](C)C[C@H](C)C#N ZINC000250573322 135054235 /nfs/dbraw/zinc/05/42/35/135054235.db2.gz ZHAAMPMPGQFEQJ-NXEZZACHSA-N 1 2 211.309 0.993 20 30 BCEDLO C#CCC[N@H+](CC#C)[C@@H]1CCS(=O)(=O)C1 ZINC000490890912 388258336 /nfs/dbraw/zinc/25/83/36/388258336.db2.gz ARANNRJNUKHZPZ-LLVKDONJSA-N 1 2 225.313 0.132 20 30 BCEDLO C#CCC[N@@H+](CC#C)[C@@H]1CCS(=O)(=O)C1 ZINC000490890912 388258338 /nfs/dbraw/zinc/25/83/38/388258338.db2.gz ARANNRJNUKHZPZ-LLVKDONJSA-N 1 2 225.313 0.132 20 30 BCEDLO C#CCCC[N@H+](CC#C)[C@H]1CCS(=O)(=O)C1 ZINC000490893798 388258594 /nfs/dbraw/zinc/25/85/94/388258594.db2.gz XGACXFFTQHHVEN-LBPRGKRZSA-N 1 2 239.340 0.522 20 30 BCEDLO C#CCCC[N@@H+](CC#C)[C@H]1CCS(=O)(=O)C1 ZINC000490893798 388258597 /nfs/dbraw/zinc/25/85/97/388258597.db2.gz XGACXFFTQHHVEN-LBPRGKRZSA-N 1 2 239.340 0.522 20 30 BCEDLO C=CCCCS(=O)(=O)N1CC[N@@H+](C)C[C@@H]1C ZINC000489280314 388206701 /nfs/dbraw/zinc/20/67/01/388206701.db2.gz TWBPPRLYUKNLNX-NSHDSACASA-N 1 2 246.376 0.918 20 30 BCEDLO C=CCCCS(=O)(=O)N1CC[N@H+](C)C[C@@H]1C ZINC000489280314 388206703 /nfs/dbraw/zinc/20/67/03/388206703.db2.gz TWBPPRLYUKNLNX-NSHDSACASA-N 1 2 246.376 0.918 20 30 BCEDLO C=CCCCS(=O)(=O)N1CC[N@@H+](C)C[C@H]1C ZINC000489280311 388206946 /nfs/dbraw/zinc/20/69/46/388206946.db2.gz TWBPPRLYUKNLNX-LLVKDONJSA-N 1 2 246.376 0.918 20 30 BCEDLO C=CCCCS(=O)(=O)N1CC[N@H+](C)C[C@H]1C ZINC000489280311 388206947 /nfs/dbraw/zinc/20/69/47/388206947.db2.gz TWBPPRLYUKNLNX-LLVKDONJSA-N 1 2 246.376 0.918 20 30 BCEDLO C=C(CC)CNC(=O)[C@H]1COCC[N@H+]1CC ZINC000456814900 388224898 /nfs/dbraw/zinc/22/48/98/388224898.db2.gz WMUTYVBQBGGYAG-LLVKDONJSA-N 1 2 226.320 0.790 20 30 BCEDLO C=C(CC)CNC(=O)[C@H]1COCC[N@@H+]1CC ZINC000456814900 388224900 /nfs/dbraw/zinc/22/49/00/388224900.db2.gz WMUTYVBQBGGYAG-LLVKDONJSA-N 1 2 226.320 0.790 20 30 BCEDLO C=C(CC)CNC(=O)[C@H](C)[NH+]1CCOCC1 ZINC000456825423 388225576 /nfs/dbraw/zinc/22/55/76/388225576.db2.gz HLWBOSNXXCJNFB-NSHDSACASA-N 1 2 226.320 0.790 20 30 BCEDLO C#CCN(C)C(=O)NCc1ccc[nH+]c1N(C)C ZINC000491279385 388282080 /nfs/dbraw/zinc/28/20/80/388282080.db2.gz YNFMJSOWUATNNA-UHFFFAOYSA-N 1 2 246.314 0.922 20 30 BCEDLO C#C[C@H](C)[N@H+](C)Cn1cccc(C#N)c1=O ZINC000491361900 388288289 /nfs/dbraw/zinc/28/82/89/388288289.db2.gz OALJUZQJTGTIOB-JTQLQIEISA-N 1 2 215.256 0.631 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)Cn1cccc(C#N)c1=O ZINC000491361900 388288290 /nfs/dbraw/zinc/28/82/90/388288290.db2.gz OALJUZQJTGTIOB-JTQLQIEISA-N 1 2 215.256 0.631 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)Cn1cccc(C#N)c1=O ZINC000491361901 388288318 /nfs/dbraw/zinc/28/83/18/388288318.db2.gz OALJUZQJTGTIOB-SNVBAGLBSA-N 1 2 215.256 0.631 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)Cn1cccc(C#N)c1=O ZINC000491361901 388288320 /nfs/dbraw/zinc/28/83/20/388288320.db2.gz OALJUZQJTGTIOB-SNVBAGLBSA-N 1 2 215.256 0.631 20 30 BCEDLO C#C[C@@H]1COCCN1C(=O)C[C@@H](C)n1cc[nH+]c1 ZINC000491385878 388291132 /nfs/dbraw/zinc/29/11/32/388291132.db2.gz SQHUQKKROIUSTB-VXGBXAGGSA-N 1 2 247.298 0.695 20 30 BCEDLO C#C[C@H]1COCCN1Cc1c[nH+]cn1CC ZINC000491485694 388298138 /nfs/dbraw/zinc/29/81/38/388298138.db2.gz QJQWCSJLUBFKNF-NSHDSACASA-N 1 2 219.288 0.737 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CCc1cccnc1 ZINC000491523200 388300950 /nfs/dbraw/zinc/30/09/50/388300950.db2.gz CAKURBJZVJZNOG-ZDUSSCGKSA-N 1 2 216.284 0.958 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CCc1cccnc1 ZINC000491523200 388300951 /nfs/dbraw/zinc/30/09/51/388300951.db2.gz CAKURBJZVJZNOG-ZDUSSCGKSA-N 1 2 216.284 0.958 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CCc1cnn(CC)c1 ZINC000491553665 388303375 /nfs/dbraw/zinc/30/33/75/388303375.db2.gz BPILEBTWSCGNEB-ZDUSSCGKSA-N 1 2 233.315 0.780 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CCc1cnn(CC)c1 ZINC000491553665 388303376 /nfs/dbraw/zinc/30/33/76/388303376.db2.gz BPILEBTWSCGNEB-ZDUSSCGKSA-N 1 2 233.315 0.780 20 30 BCEDLO C#CC[NH2+][C@H](C(=O)OC)[C@@H]1CCC[C@H](OC)C1 ZINC000491569114 388304114 /nfs/dbraw/zinc/30/41/14/388304114.db2.gz USZZNMICEOYGST-WOPDTQHZSA-N 1 2 239.315 0.956 20 30 BCEDLO C#CC[NH2+][C@H](C(=O)OC)[C@H]1CCC[C@H](OC)C1 ZINC000491569111 388304125 /nfs/dbraw/zinc/30/41/25/388304125.db2.gz USZZNMICEOYGST-SRVKXCTJSA-N 1 2 239.315 0.956 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1C[C@H]1CC2(CC2)C(=O)O1 ZINC000491663252 388309210 /nfs/dbraw/zinc/30/92/10/388309210.db2.gz PCLMKUFRPZMQAV-WDEREUQCSA-N 1 2 235.283 0.416 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1C[C@H]1CC2(CC2)C(=O)O1 ZINC000491663252 388309211 /nfs/dbraw/zinc/30/92/11/388309211.db2.gz PCLMKUFRPZMQAV-WDEREUQCSA-N 1 2 235.283 0.416 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)CC(=O)Nc1nncs1 ZINC000491672895 388309760 /nfs/dbraw/zinc/30/97/60/388309760.db2.gz ZDYBOXPKPLMRJB-SSDOTTSWSA-N 1 2 224.289 0.430 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)CC(=O)Nc1nncs1 ZINC000491672895 388309761 /nfs/dbraw/zinc/30/97/61/388309761.db2.gz ZDYBOXPKPLMRJB-SSDOTTSWSA-N 1 2 224.289 0.430 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1C[C@H](O)Cc1ccccc1 ZINC000491672775 388309960 /nfs/dbraw/zinc/30/99/60/388309960.db2.gz UXFMOWKYFJVHIG-HUUCEWRRSA-N 1 2 245.322 0.924 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1C[C@H](O)Cc1ccccc1 ZINC000491672775 388309961 /nfs/dbraw/zinc/30/99/61/388309961.db2.gz UXFMOWKYFJVHIG-HUUCEWRRSA-N 1 2 245.322 0.924 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)CCc1[nH]cc[nH+]1 ZINC000491682742 388310716 /nfs/dbraw/zinc/31/07/16/388310716.db2.gz UOQMFHTWXQVNCO-VIFPVBQESA-N 1 2 205.261 0.822 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)[C@@H]1CCn2cc[nH+]c2C1 ZINC000491730924 388315532 /nfs/dbraw/zinc/31/55/32/388315532.db2.gz AAXMAHNOCMWWQU-GHMZBOCLSA-N 1 2 231.299 0.926 20 30 BCEDLO C#CCN(C)C(=O)[C@@H]1CCc2c[nH+]cn2C1 ZINC000491741430 388316970 /nfs/dbraw/zinc/31/69/70/388316970.db2.gz ZGEFICDJTGTGED-SNVBAGLBSA-N 1 2 217.272 0.537 20 30 BCEDLO C#CCN(C)c1nc(C)[nH+]c(N(C)C)n1 ZINC000491771564 388319258 /nfs/dbraw/zinc/31/92/58/388319258.db2.gz OWBZNKVDDGKRFI-UHFFFAOYSA-N 1 2 205.265 0.315 20 30 BCEDLO C#CCN(C)c1nc(N(C)C)nc(C)[nH+]1 ZINC000491771564 388319259 /nfs/dbraw/zinc/31/92/59/388319259.db2.gz OWBZNKVDDGKRFI-UHFFFAOYSA-N 1 2 205.265 0.315 20 30 BCEDLO C#CC[N@@H+](Cc1cnnn1CC)C1CC1 ZINC000491775330 388319736 /nfs/dbraw/zinc/31/97/36/388319736.db2.gz FAGWOTLOBBPEKE-UHFFFAOYSA-N 1 2 204.277 0.896 20 30 BCEDLO C#CC[N@H+](Cc1cnnn1CC)C1CC1 ZINC000491775330 388319737 /nfs/dbraw/zinc/31/97/37/388319737.db2.gz FAGWOTLOBBPEKE-UHFFFAOYSA-N 1 2 204.277 0.896 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CCCC(=O)NCCC ZINC000491782698 388320782 /nfs/dbraw/zinc/32/07/82/388320782.db2.gz IVUUQCUCWHULAV-LBPRGKRZSA-N 1 2 238.331 0.627 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CCCC(=O)NCCC ZINC000491782698 388320783 /nfs/dbraw/zinc/32/07/83/388320783.db2.gz IVUUQCUCWHULAV-LBPRGKRZSA-N 1 2 238.331 0.627 20 30 BCEDLO C#C[C@H]1COCCN1CCCn1cc[nH+]c1 ZINC000491802504 388321354 /nfs/dbraw/zinc/32/13/54/388321354.db2.gz GPSZSCVVCORCNY-LBPRGKRZSA-N 1 2 219.288 0.607 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1C[C@H](O)CSC ZINC000491803807 388321373 /nfs/dbraw/zinc/32/13/73/388321373.db2.gz KITBJFKORWRCGV-ZJUUUORDSA-N 1 2 215.318 0.044 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1C[C@H](O)CSC ZINC000491803807 388321374 /nfs/dbraw/zinc/32/13/74/388321374.db2.gz KITBJFKORWRCGV-ZJUUUORDSA-N 1 2 215.318 0.044 20 30 BCEDLO C#CC[N@@H+](CC(=O)NC(=O)NC1CC1)C1CC1 ZINC000491811296 388322771 /nfs/dbraw/zinc/32/27/71/388322771.db2.gz BQDAGKCEVQYOKU-UHFFFAOYSA-N 1 2 235.287 0.072 20 30 BCEDLO C#CC[N@H+](CC(=O)NC(=O)NC1CC1)C1CC1 ZINC000491811296 388322772 /nfs/dbraw/zinc/32/27/72/388322772.db2.gz BQDAGKCEVQYOKU-UHFFFAOYSA-N 1 2 235.287 0.072 20 30 BCEDLO C#CC[NH+]1CCN(CN2CC[C@@H](CC)C2=O)CC1 ZINC000491814621 388323094 /nfs/dbraw/zinc/32/30/94/388323094.db2.gz JVDOXQYKDULQGG-CYBMUJFWSA-N 1 2 249.358 0.453 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+]1C[C@@H](C)N(C)[C@@H](C)C1 ZINC000491071118 388267705 /nfs/dbraw/zinc/26/77/05/388267705.db2.gz IHXFJYORWATPDU-TUAOUCFPSA-N 1 2 237.347 0.149 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+]1C[C@@H](C)N(C)[C@@H](C)C1 ZINC000491071118 388267707 /nfs/dbraw/zinc/26/77/07/388267707.db2.gz IHXFJYORWATPDU-TUAOUCFPSA-N 1 2 237.347 0.149 20 30 BCEDLO C#C[C@H](C)N(C)c1[nH+]cnc2c1cnn2C ZINC000491103719 388269846 /nfs/dbraw/zinc/26/98/46/388269846.db2.gz PPJFGNMAGUHZJP-QMMMGPOBSA-N 1 2 215.260 0.821 20 30 BCEDLO C#CC[N@@H+](C)C[C@@H]1CCCS(=O)(=O)C1 ZINC000491167706 388274356 /nfs/dbraw/zinc/27/43/56/388274356.db2.gz ZCXPLFOUMDVYEB-JTQLQIEISA-N 1 2 215.318 0.376 20 30 BCEDLO C#CC[N@H+](C)C[C@@H]1CCCS(=O)(=O)C1 ZINC000491167706 388274357 /nfs/dbraw/zinc/27/43/57/388274357.db2.gz ZCXPLFOUMDVYEB-JTQLQIEISA-N 1 2 215.318 0.376 20 30 BCEDLO C=C[C@H](C)NC(=O)[C@H](C)[NH+]1CCOCC1 ZINC000362593394 256684436 /nfs/dbraw/zinc/68/44/36/256684436.db2.gz WAKUXFNUAIGFPU-UWVGGRQHSA-N 1 2 212.293 0.398 20 30 BCEDLO C[N@@H+]1CCO[C@@H](C(=O)N[C@]2(C#N)CC2(C)C)C1 ZINC000333003434 388355223 /nfs/dbraw/zinc/35/52/23/388355223.db2.gz IWYSLJAXVIXVDV-SKDRFNHKSA-N 1 2 237.303 0.125 20 30 BCEDLO C[N@H+]1CCO[C@@H](C(=O)N[C@]2(C#N)CC2(C)C)C1 ZINC000333003434 388355228 /nfs/dbraw/zinc/35/52/28/388355228.db2.gz IWYSLJAXVIXVDV-SKDRFNHKSA-N 1 2 237.303 0.125 20 30 BCEDLO CN(CC[NH+]1CCOCC1)c1ccncc1C#N ZINC000548480507 388361309 /nfs/dbraw/zinc/36/13/09/388361309.db2.gz RKJPGUMQURELKS-UHFFFAOYSA-N 1 2 246.314 0.722 20 30 BCEDLO CCO[C@H](C)C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000572787400 388376965 /nfs/dbraw/zinc/37/69/65/388376965.db2.gz HQZWNZDYFYIQOF-MWLCHTKSSA-N 1 2 227.308 0.371 20 30 BCEDLO C#C[C@H](C)[N@H+](C)CCCS(C)(=O)=O ZINC000308163382 388432930 /nfs/dbraw/zinc/43/29/30/388432930.db2.gz WJEKNVYMWHTXJB-VIFPVBQESA-N 1 2 203.307 0.375 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)CCCS(C)(=O)=O ZINC000308163382 388432932 /nfs/dbraw/zinc/43/29/32/388432932.db2.gz WJEKNVYMWHTXJB-VIFPVBQESA-N 1 2 203.307 0.375 20 30 BCEDLO C=CCn1cc(CNCc2[nH+]ccn2CC)nn1 ZINC000517356543 388547748 /nfs/dbraw/zinc/54/77/48/388547748.db2.gz ARVCKZXCSFZCEI-UHFFFAOYSA-N 1 2 246.318 0.970 20 30 BCEDLO CCCN(CC#N)C(=O)Cc1c[nH+]cn1C ZINC000548254804 388523424 /nfs/dbraw/zinc/52/34/24/388523424.db2.gz LTMRRZRLFGVSHG-UHFFFAOYSA-N 1 2 220.276 0.725 20 30 BCEDLO Cn1c[nH+]cc1CNC(=O)c1ccnc(C#N)c1 ZINC000355252400 388603028 /nfs/dbraw/zinc/60/30/28/388603028.db2.gz LTJLLAVXZRSWMA-UHFFFAOYSA-N 1 2 241.254 0.617 20 30 BCEDLO C[N@H+](CCC(N)=O)Cc1nc(C#N)cs1 ZINC000356352787 388607857 /nfs/dbraw/zinc/60/78/57/388607857.db2.gz YVJUQGLIUWVFFF-UHFFFAOYSA-N 1 2 224.289 0.322 20 30 BCEDLO C[N@@H+](CCC(N)=O)Cc1nc(C#N)cs1 ZINC000356352787 388607859 /nfs/dbraw/zinc/60/78/59/388607859.db2.gz YVJUQGLIUWVFFF-UHFFFAOYSA-N 1 2 224.289 0.322 20 30 BCEDLO C[C@@H](C(=O)NC1(C#N)CC1)[NH+]1CCSCC1 ZINC000553053283 388746723 /nfs/dbraw/zinc/74/67/23/388746723.db2.gz PDYNNPSDMBWJDW-VIFPVBQESA-N 1 2 239.344 0.596 20 30 BCEDLO N#CCSCC(=O)N1CC[NH+](C2CC2)CC1 ZINC000195129753 388697150 /nfs/dbraw/zinc/69/71/50/388697150.db2.gz BNUNGNNVEQOMOW-UHFFFAOYSA-N 1 2 239.344 0.550 20 30 BCEDLO COC(=O)[C@H](CNc1cc(C)[nH+]cc1C#N)OC ZINC000425268966 388701583 /nfs/dbraw/zinc/70/15/83/388701583.db2.gz QHTRKOAFGJKWSS-NSHDSACASA-N 1 2 249.270 0.284 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)Nc2cc(C)on2)CC1 ZINC000195217143 388701691 /nfs/dbraw/zinc/70/16/91/388701691.db2.gz OSJGQHPKBSAZHX-UHFFFAOYSA-N 1 2 248.286 0.766 20 30 BCEDLO Cc1cc(NC[C@H](O)[C@H]2CCCO2)c(C#N)c[nH+]1 ZINC000528136379 388703984 /nfs/dbraw/zinc/70/39/84/388703984.db2.gz MAMZYEUNBXQPPZ-QWHCGFSZSA-N 1 2 247.298 0.635 20 30 BCEDLO C=CCNC(=O)C[N@@H+](CC)Cc1cnn(C)c1 ZINC000195518542 388711316 /nfs/dbraw/zinc/71/13/16/388711316.db2.gz ZEJZQZWAMKSQLR-UHFFFAOYSA-N 1 2 236.319 0.544 20 30 BCEDLO C=CCNC(=O)C[N@H+](CC)Cc1cnn(C)c1 ZINC000195518542 388711317 /nfs/dbraw/zinc/71/13/17/388711317.db2.gz ZEJZQZWAMKSQLR-UHFFFAOYSA-N 1 2 236.319 0.544 20 30 BCEDLO Cn1cc(C[N@@H+]2CC(=O)NCC2(C)C)cc1C#N ZINC000282835940 388820162 /nfs/dbraw/zinc/82/01/62/388820162.db2.gz VFBVJPDSFOOGSY-UHFFFAOYSA-N 1 2 246.314 0.607 20 30 BCEDLO Cn1cc(C[N@H+]2CC(=O)NCC2(C)C)cc1C#N ZINC000282835940 388820169 /nfs/dbraw/zinc/82/01/69/388820169.db2.gz VFBVJPDSFOOGSY-UHFFFAOYSA-N 1 2 246.314 0.607 20 30 BCEDLO CC#CC[C@@H](CO)NC(=O)C(C)(C)c1c[nH]c[nH+]1 ZINC000649182245 388895698 /nfs/dbraw/zinc/89/56/98/388895698.db2.gz RHEXSWLAEINKDW-JTQLQIEISA-N 1 2 249.314 0.578 20 30 BCEDLO C[C@@H](C#N)NC(=O)C[C@H](C)n1cc[nH+]c1 ZINC000565046936 388910862 /nfs/dbraw/zinc/91/08/62/388910862.db2.gz HSCCLNXOLKHITH-IUCAKERBSA-N 1 2 206.249 0.862 20 30 BCEDLO CCn1cc[nH+]c1CN1CC(O)(CC#N)C1 ZINC000530494543 322815612 /nfs/dbraw/zinc/81/56/12/322815612.db2.gz VKTLHPGJYIIUTR-UHFFFAOYSA-N 1 2 220.276 0.363 20 30 BCEDLO C#C[C@H](C)NC(=O)[C@@H]1CCc2[nH+]ccn2C1 ZINC000373730581 533294950 /nfs/dbraw/zinc/29/49/50/533294950.db2.gz WUPPFAURIOOILP-VHSXEESVSA-N 1 2 217.272 0.583 20 30 BCEDLO C=C(C)CS(=O)(=O)N1CCn2c[nH+]cc2C1 ZINC000335717069 533522755 /nfs/dbraw/zinc/52/27/55/533522755.db2.gz PGMBKFXUBHZCOD-UHFFFAOYSA-N 1 2 241.316 0.605 20 30 BCEDLO CO/N=C/C(=O)NCCc1cn2ccccc2[nH+]1 ZINC000282967899 133561188 /nfs/dbraw/zinc/56/11/88/133561188.db2.gz MGDFUCOVJOEUGM-RIYZIHGNSA-N 1 2 246.270 0.625 20 30 BCEDLO C=CCCS(=O)(=O)N1CC[N@@H+](C)C[C@H]1C ZINC000336076992 134073507 /nfs/dbraw/zinc/07/35/07/134073507.db2.gz BLDJDLYTEJVQSX-SNVBAGLBSA-N 1 2 232.349 0.528 20 30 BCEDLO C=CCCS(=O)(=O)N1CC[N@H+](C)C[C@H]1C ZINC000336076992 134073508 /nfs/dbraw/zinc/07/35/08/134073508.db2.gz BLDJDLYTEJVQSX-SNVBAGLBSA-N 1 2 232.349 0.528 20 30 BCEDLO Cn1cc(C[N@@H+]2C[C@@H](F)C[C@@H]2CO)cc1C#N ZINC000336089706 134077840 /nfs/dbraw/zinc/07/78/40/134077840.db2.gz NZENSYJTFDXBKH-CMPLNLGQSA-N 1 2 237.278 0.801 20 30 BCEDLO Cn1cc(C[N@H+]2C[C@@H](F)C[C@@H]2CO)cc1C#N ZINC000336089706 134077841 /nfs/dbraw/zinc/07/78/41/134077841.db2.gz NZENSYJTFDXBKH-CMPLNLGQSA-N 1 2 237.278 0.801 20 30 BCEDLO Cn1cc(C#N)cc1C(=O)NCc1c[nH+]c[nH]1 ZINC000336149643 134103517 /nfs/dbraw/zinc/10/35/17/134103517.db2.gz WXWIRPPGNWZASU-UHFFFAOYSA-N 1 2 229.243 0.550 20 30 BCEDLO Cn1cc(C#N)cc1C(=O)NCc1c[nH]c[nH+]1 ZINC000336149643 134103518 /nfs/dbraw/zinc/10/35/18/134103518.db2.gz WXWIRPPGNWZASU-UHFFFAOYSA-N 1 2 229.243 0.550 20 30 BCEDLO C[C@H](C#N)NC(=O)c1cc(-n2cc[nH+]c2)ccn1 ZINC000352426192 134144835 /nfs/dbraw/zinc/14/48/35/134144835.db2.gz ROYWLAIQENKEFL-SECBINFHSA-N 1 2 241.254 0.909 20 30 BCEDLO C=CCOCC(=O)NCc1ccc[nH+]c1N(C)C ZINC000354654750 134169621 /nfs/dbraw/zinc/16/96/21/134169621.db2.gz ULNOXODQLPIGFK-UHFFFAOYSA-N 1 2 249.314 0.966 20 30 BCEDLO C=CC[C@@H](CO)NC(=O)CCc1[nH]cc[nH+]1 ZINC000357671869 134184891 /nfs/dbraw/zinc/18/48/91/134184891.db2.gz GTTBHJSHJDGNEW-VIFPVBQESA-N 1 2 223.276 0.396 20 30 BCEDLO C[C@@H]1CC(NC(=O)[C@@H]2CCn3cc[nH+]c3C2)=NO1 ZINC000367276492 134184986 /nfs/dbraw/zinc/18/49/86/134184986.db2.gz FTKSXPHQJHCXIG-RKDXNWHRSA-N 1 2 248.286 0.684 20 30 BCEDLO C[C@H](C#N)C(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000357796684 134185096 /nfs/dbraw/zinc/18/50/96/134185096.db2.gz KFJWFGKKLSXLHM-SNVBAGLBSA-N 1 2 239.319 0.373 20 30 BCEDLO Cn1c[nH+]cc1CN1CCN(C2CC2)[C@H](C#N)C1 ZINC000360367182 134200248 /nfs/dbraw/zinc/20/02/48/134200248.db2.gz QIMDGTDHYXDJTP-GFCCVEGCSA-N 1 2 245.330 0.592 20 30 BCEDLO C[C@@H]1CC(NC(=O)[C@H]2CCn3c[nH+]cc3C2)=NO1 ZINC000361205650 134203901 /nfs/dbraw/zinc/20/39/01/134203901.db2.gz SFPZUOMNRYYGFG-BDAKNGLRSA-N 1 2 248.286 0.684 20 30 BCEDLO C=C[C@@H](C)NC(=O)NCC[N@@H+]1CCOC[C@@H]1C ZINC000362372455 134210489 /nfs/dbraw/zinc/21/04/89/134210489.db2.gz ZVPQOUXFIRGWSE-MNOVXSKESA-N 1 2 241.335 0.581 20 30 BCEDLO C=C[C@@H](C)NC(=O)NCC[N@H+]1CCOC[C@@H]1C ZINC000362372455 134210490 /nfs/dbraw/zinc/21/04/90/134210490.db2.gz ZVPQOUXFIRGWSE-MNOVXSKESA-N 1 2 241.335 0.581 20 30 BCEDLO CC#CCNC(=O)[C@@H]1COCC[N@H+]1CCCC ZINC000367923364 134216871 /nfs/dbraw/zinc/21/68/71/134216871.db2.gz ZOUGPPFVKUJYII-LBPRGKRZSA-N 1 2 238.331 0.627 20 30 BCEDLO CC#CCNC(=O)[C@@H]1COCC[N@@H+]1CCCC ZINC000367923364 134216872 /nfs/dbraw/zinc/21/68/72/134216872.db2.gz ZOUGPPFVKUJYII-LBPRGKRZSA-N 1 2 238.331 0.627 20 30 BCEDLO C[C@@H](CC#N)NC(=O)[C@@H]1CCc2[nH+]ccn2C1 ZINC000368872009 134220677 /nfs/dbraw/zinc/22/06/77/134220677.db2.gz FQOOTQMYZAWKRV-VHSXEESVSA-N 1 2 232.287 0.864 20 30 BCEDLO N#CCC[N@H+]1CC[C@H](NC(=O)C2CCC2)C1 ZINC000369069400 134221394 /nfs/dbraw/zinc/22/13/94/134221394.db2.gz ZGWXKHPHCWIIIL-NSHDSACASA-N 1 2 221.304 0.891 20 30 BCEDLO N#CCC[N@@H+]1CC[C@H](NC(=O)C2CCC2)C1 ZINC000369069400 134221395 /nfs/dbraw/zinc/22/13/95/134221395.db2.gz ZGWXKHPHCWIIIL-NSHDSACASA-N 1 2 221.304 0.891 20 30 BCEDLO C=CC[N@H+]1CC[C@H](OC)C[C@H]1C(=O)OC ZINC000370230565 134225055 /nfs/dbraw/zinc/22/50/55/134225055.db2.gz MMOZWLJMOMCATF-UWVGGRQHSA-N 1 2 213.277 0.825 20 30 BCEDLO C=CC[N@@H+]1CC[C@H](OC)C[C@H]1C(=O)OC ZINC000370230565 134225056 /nfs/dbraw/zinc/22/50/56/134225056.db2.gz MMOZWLJMOMCATF-UWVGGRQHSA-N 1 2 213.277 0.825 20 30 BCEDLO C=CCNC(=O)CN1CCC[C@H]1c1[nH+]ccn1C ZINC000372952537 134232950 /nfs/dbraw/zinc/23/29/50/134232950.db2.gz TUFNUKJLQVMABO-NSHDSACASA-N 1 2 248.330 0.859 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCC[C@H]1c1nccn1C ZINC000372952537 134232951 /nfs/dbraw/zinc/23/29/51/134232951.db2.gz TUFNUKJLQVMABO-NSHDSACASA-N 1 2 248.330 0.859 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCC[C@H]1c1nccn1C ZINC000372952537 134232952 /nfs/dbraw/zinc/23/29/52/134232952.db2.gz TUFNUKJLQVMABO-NSHDSACASA-N 1 2 248.330 0.859 20 30 BCEDLO C=CC[NH+]1CCN([C@@H]2CCCCNC2=O)CC1 ZINC000374533633 134237376 /nfs/dbraw/zinc/23/73/76/134237376.db2.gz IDJPRBRIDIRGGV-GFCCVEGCSA-N 1 2 237.347 0.459 20 30 BCEDLO C=CCNC(=O)CN1CCn2cc(C)[nH+]c2C1 ZINC000374645918 134237950 /nfs/dbraw/zinc/23/79/50/134237950.db2.gz KHMMVPOVGAAGRQ-UHFFFAOYSA-N 1 2 234.303 0.309 20 30 BCEDLO CC#CC[N@H+]1CCOC[C@@H]1CC(=O)OC ZINC000376545008 134242740 /nfs/dbraw/zinc/24/27/40/134242740.db2.gz GWCLPCGLEYYRQW-JTQLQIEISA-N 1 2 211.261 0.274 20 30 BCEDLO CC#CC[N@@H+]1CCOC[C@@H]1CC(=O)OC ZINC000376545008 134242741 /nfs/dbraw/zinc/24/27/41/134242741.db2.gz GWCLPCGLEYYRQW-JTQLQIEISA-N 1 2 211.261 0.274 20 30 BCEDLO CO/N=C/C(=O)N1CCC[C@@H]1c1[nH]cc[nH+]1 ZINC000377402133 134244087 /nfs/dbraw/zinc/24/40/87/134244087.db2.gz UEFPLVWMYZNNBI-OREIZAMCSA-N 1 2 222.248 0.705 20 30 BCEDLO N#C[C@@H]1COCCN1CCn1cc[nH+]c1 ZINC000179251032 134319710 /nfs/dbraw/zinc/31/97/10/134319710.db2.gz BMUVIDUCMAWPFN-SNVBAGLBSA-N 1 2 206.249 0.107 20 30 BCEDLO CC#CCCCC(=O)NC[C@@H]1C[NH+]2CCN1CC2 ZINC000185915692 134397333 /nfs/dbraw/zinc/39/73/33/134397333.db2.gz VJOCEDLCOCXVPS-CYBMUJFWSA-N 1 2 249.358 0.296 20 30 BCEDLO Cn1cnc(C[NH2+][C@H]2CCC[C@@H](C#N)C2)n1 ZINC000185872005 134398123 /nfs/dbraw/zinc/39/81/23/134398123.db2.gz OLHYWOFHCIINKT-ZJUUUORDSA-N 1 2 219.292 0.987 20 30 BCEDLO C=CCN1CC[C@H]([N@H+]2CCO[C@@H](CC)C2)C1=O ZINC000337123386 135000110 /nfs/dbraw/zinc/00/01/10/135000110.db2.gz BYFGYJYJGKKDDU-RYUDHWBXSA-N 1 2 238.331 0.884 20 30 BCEDLO C=CCN1CC[C@H]([N@@H+]2CCO[C@@H](CC)C2)C1=O ZINC000337123386 135000111 /nfs/dbraw/zinc/00/01/11/135000111.db2.gz BYFGYJYJGKKDDU-RYUDHWBXSA-N 1 2 238.331 0.884 20 30 BCEDLO C[C@H](C#N)CN(C)CC[N@@H+]1CCOC[C@H]1C ZINC000337122848 135000882 /nfs/dbraw/zinc/00/08/82/135000882.db2.gz BTRSYHDBOGHRHA-VXGBXAGGSA-N 1 2 225.336 0.799 20 30 BCEDLO C[C@H](C#N)CN(C)CC[N@H+]1CCOC[C@H]1C ZINC000337122848 135000884 /nfs/dbraw/zinc/00/08/84/135000884.db2.gz BTRSYHDBOGHRHA-VXGBXAGGSA-N 1 2 225.336 0.799 20 30 BCEDLO C[C@H](C#N)C[N@H+](C)CCN1CCOC[C@H]1C ZINC000337122848 135000885 /nfs/dbraw/zinc/00/08/85/135000885.db2.gz BTRSYHDBOGHRHA-VXGBXAGGSA-N 1 2 225.336 0.799 20 30 BCEDLO C[C@H](C#N)C[N@@H+](C)CCN1CCOC[C@H]1C ZINC000337122848 135000887 /nfs/dbraw/zinc/00/08/87/135000887.db2.gz BTRSYHDBOGHRHA-VXGBXAGGSA-N 1 2 225.336 0.799 20 30 BCEDLO C=CCN1CC[C@H]([N@H+]2C[C@H](C)OC[C@@H]2C)C1=O ZINC000337136361 135001308 /nfs/dbraw/zinc/00/13/08/135001308.db2.gz OINBQIJVIKEKSV-SRVKXCTJSA-N 1 2 238.331 0.883 20 30 BCEDLO C=CCN1CC[C@H]([N@@H+]2C[C@H](C)OC[C@@H]2C)C1=O ZINC000337136361 135001309 /nfs/dbraw/zinc/00/13/09/135001309.db2.gz OINBQIJVIKEKSV-SRVKXCTJSA-N 1 2 238.331 0.883 20 30 BCEDLO C=CCN1CC[C@H]([N@H+]2CCO[C@@H](C)[C@@H]2C)C1=O ZINC000337160461 135004390 /nfs/dbraw/zinc/00/43/90/135004390.db2.gz SYTAWHCFWOSYEK-SRVKXCTJSA-N 1 2 238.331 0.883 20 30 BCEDLO C=CCN1CC[C@H]([N@@H+]2CCO[C@@H](C)[C@@H]2C)C1=O ZINC000337160461 135004391 /nfs/dbraw/zinc/00/43/91/135004391.db2.gz SYTAWHCFWOSYEK-SRVKXCTJSA-N 1 2 238.331 0.883 20 30 BCEDLO C=CCC[C@@H](O)C[N@@H+]1CCN(C2CC2)C(=O)C1 ZINC000337447701 135016708 /nfs/dbraw/zinc/01/67/08/135016708.db2.gz CWMKRGCCYBEJKR-GFCCVEGCSA-N 1 2 238.331 0.620 20 30 BCEDLO C=CCC[C@@H](O)C[N@H+]1CCN(C2CC2)C(=O)C1 ZINC000337447701 135016710 /nfs/dbraw/zinc/01/67/10/135016710.db2.gz CWMKRGCCYBEJKR-GFCCVEGCSA-N 1 2 238.331 0.620 20 30 BCEDLO CC[N@H+](CC#N)C[C@H]1CCN(S(C)(=O)=O)C1 ZINC000338234229 135030685 /nfs/dbraw/zinc/03/06/85/135030685.db2.gz KRZYKBXUZPAQBK-SNVBAGLBSA-N 1 2 245.348 0.113 20 30 BCEDLO CC[N@@H+](CC#N)C[C@H]1CCN(S(C)(=O)=O)C1 ZINC000338234229 135030688 /nfs/dbraw/zinc/03/06/88/135030688.db2.gz KRZYKBXUZPAQBK-SNVBAGLBSA-N 1 2 245.348 0.113 20 30 BCEDLO C[C@H](C(=O)N(C)CCC#N)[N@@H+]1CCO[C@H](C)C1 ZINC000249115655 135033493 /nfs/dbraw/zinc/03/34/93/135033493.db2.gz RQAIXZSNNWREFD-GHMZBOCLSA-N 1 2 239.319 0.468 20 30 BCEDLO C[C@H](C(=O)N(C)CCC#N)[N@H+]1CCO[C@H](C)C1 ZINC000249115655 135033495 /nfs/dbraw/zinc/03/34/95/135033495.db2.gz RQAIXZSNNWREFD-GHMZBOCLSA-N 1 2 239.319 0.468 20 30 BCEDLO C=CCOCC[N@@H+](C)[C@@H]1CCS(=O)(=O)C1 ZINC000338897494 135046939 /nfs/dbraw/zinc/04/69/39/135046939.db2.gz QDZYBNVOMZCETM-SNVBAGLBSA-N 1 2 233.333 0.308 20 30 BCEDLO C=CCOCC[N@H+](C)[C@@H]1CCS(=O)(=O)C1 ZINC000338897494 135046941 /nfs/dbraw/zinc/04/69/41/135046941.db2.gz QDZYBNVOMZCETM-SNVBAGLBSA-N 1 2 233.333 0.308 20 30 BCEDLO C[C@@H]1CC[N@H+](CCOCCC#N)CC[S@]1=O ZINC000339125756 135059205 /nfs/dbraw/zinc/05/92/05/135059205.db2.gz RTBDPAFFEWAMSC-BDJLRTHQSA-N 1 2 244.360 0.760 20 30 BCEDLO C[C@@H]1CC[N@@H+](CCOCCC#N)CC[S@]1=O ZINC000339125756 135059206 /nfs/dbraw/zinc/05/92/06/135059206.db2.gz RTBDPAFFEWAMSC-BDJLRTHQSA-N 1 2 244.360 0.760 20 30 BCEDLO C[C@@H](C#N)C[N@H+](C)[C@H]1CCCCNC1=O ZINC000252432371 135089141 /nfs/dbraw/zinc/08/91/41/135089141.db2.gz FUERPWRCFKAKKI-UWVGGRQHSA-N 1 2 209.293 0.747 20 30 BCEDLO C[C@@H](C#N)C[N@@H+](C)[C@H]1CCCCNC1=O ZINC000252432371 135089142 /nfs/dbraw/zinc/08/91/42/135089142.db2.gz FUERPWRCFKAKKI-UWVGGRQHSA-N 1 2 209.293 0.747 20 30 BCEDLO NC(=[NH+]OCCCO)c1ccc(F)c(F)c1 ZINC000270817154 135172910 /nfs/dbraw/zinc/17/29/10/135172910.db2.gz XXMMCVHHLOJGTD-UHFFFAOYSA-N 1 2 230.214 0.984 20 30 BCEDLO C=CCOCC[N@H+]1C[C@H](F)C[C@H]1C(N)=O ZINC000293947459 135184494 /nfs/dbraw/zinc/18/44/94/135184494.db2.gz BNUMYICDZGKPIH-BDAKNGLRSA-N 1 2 216.256 0.087 20 30 BCEDLO C=CCOCC[N@@H+]1C[C@H](F)C[C@H]1C(N)=O ZINC000293947459 135184495 /nfs/dbraw/zinc/18/44/95/135184495.db2.gz BNUMYICDZGKPIH-BDAKNGLRSA-N 1 2 216.256 0.087 20 30 BCEDLO C=CCCO[C@H](C)C(=O)N1CC[NH+](C)CC1 ZINC000341748413 135242209 /nfs/dbraw/zinc/24/22/09/135242209.db2.gz JRLNNFJKPMGNNE-LLVKDONJSA-N 1 2 226.320 0.742 20 30 BCEDLO CNC(=O)N[C@@H]1CC[N@H+](C[C@@H](C#N)CCC#N)C1 ZINC000342355560 135261549 /nfs/dbraw/zinc/26/15/49/135261549.db2.gz OTQHHQBVVCXVSB-GHMZBOCLSA-N 1 2 249.318 0.433 20 30 BCEDLO CNC(=O)N[C@@H]1CC[N@@H+](C[C@@H](C#N)CCC#N)C1 ZINC000342355560 135261551 /nfs/dbraw/zinc/26/15/51/135261551.db2.gz OTQHHQBVVCXVSB-GHMZBOCLSA-N 1 2 249.318 0.433 20 30 BCEDLO C[C@@H](C[S@@](C)=O)[N@H+](C)CC1(C#N)CC1 ZINC000342629009 135297263 /nfs/dbraw/zinc/29/72/63/135297263.db2.gz DBHUSTHSLDQVMG-LKFCYVNXSA-N 1 2 214.334 0.989 20 30 BCEDLO C[C@@H](C[S@@](C)=O)[N@@H+](C)CC1(C#N)CC1 ZINC000342629009 135297264 /nfs/dbraw/zinc/29/72/64/135297264.db2.gz DBHUSTHSLDQVMG-LKFCYVNXSA-N 1 2 214.334 0.989 20 30 BCEDLO C[C@H](C[S@](C)=O)[N@H+](C)CC1(C#N)CC1 ZINC000342629011 135297504 /nfs/dbraw/zinc/29/75/04/135297504.db2.gz DBHUSTHSLDQVMG-OTYXRUKQSA-N 1 2 214.334 0.989 20 30 BCEDLO C[C@H](C[S@](C)=O)[N@@H+](C)CC1(C#N)CC1 ZINC000342629011 135297505 /nfs/dbraw/zinc/29/75/05/135297505.db2.gz DBHUSTHSLDQVMG-OTYXRUKQSA-N 1 2 214.334 0.989 20 30 BCEDLO Cc1c[nH+]c(CN2CC(O)(CC#N)C2)n1C ZINC000342801374 135321984 /nfs/dbraw/zinc/32/19/84/135321984.db2.gz YEDABIUOJGYUEZ-UHFFFAOYSA-N 1 2 220.276 0.189 20 30 BCEDLO C[C@H](C#N)NC(=O)[C@H](C)[NH+]1CCSCC1 ZINC000334335590 135362771 /nfs/dbraw/zinc/36/27/71/135362771.db2.gz QVJRLFNIFGEBQU-BDAKNGLRSA-N 1 2 227.333 0.452 20 30 BCEDLO COC[C@H](O)C[N@H+](CC#N)C1CCCC1 ZINC000078003409 135393332 /nfs/dbraw/zinc/39/33/32/135393332.db2.gz SADDBSZNNRMHGQ-LLVKDONJSA-N 1 2 212.293 0.762 20 30 BCEDLO COC[C@H](O)C[N@@H+](CC#N)C1CCCC1 ZINC000078003409 135393334 /nfs/dbraw/zinc/39/33/34/135393334.db2.gz SADDBSZNNRMHGQ-LLVKDONJSA-N 1 2 212.293 0.762 20 30 BCEDLO Cc1cnc(C[N@@H+]2CC[C@](O)(CC#N)C2)nc1 ZINC000592151312 397943409 /nfs/dbraw/zinc/94/34/09/397943409.db2.gz LMCHZUYGTBXQCC-GFCCVEGCSA-N 1 2 232.287 0.636 20 30 BCEDLO Cc1cnc(C[N@H+]2CC[C@](O)(CC#N)C2)nc1 ZINC000592151312 397943417 /nfs/dbraw/zinc/94/34/17/397943417.db2.gz LMCHZUYGTBXQCC-GFCCVEGCSA-N 1 2 232.287 0.636 20 30 BCEDLO C[C@H](CC(=O)N1CC(C#N)C1)n1cc[nH+]c1 ZINC000593728110 397961542 /nfs/dbraw/zinc/96/15/42/397961542.db2.gz NERLFBPCSYIVII-SECBINFHSA-N 1 2 218.260 0.816 20 30 BCEDLO C#C[C@H]1COCCN1c1cc[nH+]c(C)n1 ZINC000491633953 398050327 /nfs/dbraw/zinc/05/03/27/398050327.db2.gz JDAHRDNRUOCGCL-JTQLQIEISA-N 1 2 203.245 0.623 20 30 BCEDLO C#CCN(CC#C)C(=O)Cc1c[nH+]cn1C ZINC000491039105 398030533 /nfs/dbraw/zinc/03/05/33/398030533.db2.gz NDTLTRYYXSWHCH-UHFFFAOYSA-N 1 2 215.256 0.058 20 30 BCEDLO CC1(C)C[NH+](CC(=O)N(CC#N)CC#N)C1 ZINC000594257657 397970839 /nfs/dbraw/zinc/97/08/39/397970839.db2.gz KQDZBBMOPOWBCC-UHFFFAOYSA-N 1 2 220.276 0.204 20 30 BCEDLO C=CC[N@@H+]1CCc2[nH]nc(C(=O)OC)c2C1 ZINC000451735069 397981564 /nfs/dbraw/zinc/98/15/64/397981564.db2.gz JJZDIIIPNVZFKS-UHFFFAOYSA-N 1 2 221.260 0.740 20 30 BCEDLO C=CC[N@H+]1CCc2[nH]nc(C(=O)OC)c2C1 ZINC000451735069 397981567 /nfs/dbraw/zinc/98/15/67/397981567.db2.gz JJZDIIIPNVZFKS-UHFFFAOYSA-N 1 2 221.260 0.740 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)CC(=O)Nc1c(C)nn(C)c1C ZINC000491502987 398043767 /nfs/dbraw/zinc/04/37/67/398043767.db2.gz ATPRTAQJFXZJHS-SECBINFHSA-N 1 2 248.330 0.929 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)CC(=O)Nc1c(C)nn(C)c1C ZINC000491502987 398043771 /nfs/dbraw/zinc/04/37/71/398043771.db2.gz ATPRTAQJFXZJHS-SECBINFHSA-N 1 2 248.330 0.929 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CC1(C(=O)OC)CC1 ZINC000491669949 398058644 /nfs/dbraw/zinc/05/86/44/398058644.db2.gz QHSUFOHSPONMSU-SNVBAGLBSA-N 1 2 223.272 0.274 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CC1(C(=O)OC)CC1 ZINC000491669949 398058646 /nfs/dbraw/zinc/05/86/46/398058646.db2.gz QHSUFOHSPONMSU-SNVBAGLBSA-N 1 2 223.272 0.274 20 30 BCEDLO N#Cc1cc(NCC[NH+]2CCOCC2)ncn1 ZINC000259044767 322879438 /nfs/dbraw/zinc/87/94/38/322879438.db2.gz VDJTYLOCRATLRR-UHFFFAOYSA-N 1 2 233.275 0.092 20 30 BCEDLO C#CCC[N@@H+](C)Cc1nc(CCOC)no1 ZINC000270527254 166135594 /nfs/dbraw/zinc/13/55/94/166135594.db2.gz DUPJJIVIGDYYFU-UHFFFAOYSA-N 1 2 223.276 0.714 20 30 BCEDLO C#CCC[N@H+](C)Cc1nc(CCOC)no1 ZINC000270527254 166135596 /nfs/dbraw/zinc/13/55/96/166135596.db2.gz DUPJJIVIGDYYFU-UHFFFAOYSA-N 1 2 223.276 0.714 20 30 BCEDLO C#CC[N@@H+](C)[C@H]1CCCN(c2cnn(C)c2)C1=O ZINC000192235780 166161213 /nfs/dbraw/zinc/16/12/13/166161213.db2.gz PMVFCOIHSVZIPQ-LBPRGKRZSA-N 1 2 246.314 0.481 20 30 BCEDLO C#CC[N@H+](C)[C@H]1CCCN(c2cnn(C)c2)C1=O ZINC000192235780 166161216 /nfs/dbraw/zinc/16/12/16/166161216.db2.gz PMVFCOIHSVZIPQ-LBPRGKRZSA-N 1 2 246.314 0.481 20 30 BCEDLO C#CCNC(=O)N1CCC[C@@H](c2[nH]cc[nH+]2)C1 ZINC000263962404 166176580 /nfs/dbraw/zinc/17/65/80/166176580.db2.gz REEPICLGNKZOKH-SNVBAGLBSA-N 1 2 232.287 0.932 20 30 BCEDLO C#CCNC(=O)N[C@H](C)[C@@H](C)[NH+]1CCOCC1 ZINC000171575038 166181769 /nfs/dbraw/zinc/18/17/69/166181769.db2.gz RKHWSCVPSIBUFE-GHMZBOCLSA-N 1 2 239.319 0.028 20 30 BCEDLO C#CCn1ccc(C[N@@H+](CC)[C@H](CC)C(N)=O)n1 ZINC000279684297 166207900 /nfs/dbraw/zinc/20/79/00/166207900.db2.gz GWBWMSGAYCVNOM-GFCCVEGCSA-N 1 2 248.330 0.602 20 30 BCEDLO C#CCn1ccc(C[N@H+](CC)[C@H](CC)C(N)=O)n1 ZINC000279684297 166207903 /nfs/dbraw/zinc/20/79/03/166207903.db2.gz GWBWMSGAYCVNOM-GFCCVEGCSA-N 1 2 248.330 0.602 20 30 BCEDLO C#C[C@@H](C)NC(=O)NCc1ccc(N(C)C)[nH+]c1 ZINC000274771911 166209031 /nfs/dbraw/zinc/20/90/31/166209031.db2.gz ILWJXWKTIWGEMY-SNVBAGLBSA-N 1 2 246.314 0.969 20 30 BCEDLO C#C[C@@H](C)NC(=O)NCc1[nH+]ccn1C ZINC000274766732 166209507 /nfs/dbraw/zinc/20/95/07/166209507.db2.gz HRLITMHQTXOWGJ-MRVPVSSYSA-N 1 2 206.249 0.241 20 30 BCEDLO C=CCCC[NH2+][C@@]1(C(=O)OC)CCOC1 ZINC000271263077 166244042 /nfs/dbraw/zinc/24/40/42/166244042.db2.gz VFWJJUYZVYTYCC-NSHDSACASA-N 1 2 213.277 0.874 20 30 BCEDLO C=CCC[C@H](O)C[NH2+]C(C)(C)C(=O)OC ZINC000268528846 166303766 /nfs/dbraw/zinc/30/37/66/166303766.db2.gz HYXIXHOZOOCVAU-VIFPVBQESA-N 1 2 215.293 0.855 20 30 BCEDLO C=CCN1CC[NH+](CC(=O)NC2CC2)CC1 ZINC000071805326 166356535 /nfs/dbraw/zinc/35/65/35/166356535.db2.gz OUPCSICAIBEPTH-UHFFFAOYSA-N 1 2 223.320 0.069 20 30 BCEDLO C=CCNC(=O)C[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000041363467 166368360 /nfs/dbraw/zinc/36/83/60/166368360.db2.gz QUFLKKYCKOMNTO-NXEZZACHSA-N 1 2 212.293 0.398 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@@H+]1CCc2n[nH]cc2C1 ZINC000118854540 166381519 /nfs/dbraw/zinc/38/15/19/166381519.db2.gz NZPYXZCJNSCTIC-SECBINFHSA-N 1 2 234.303 0.459 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@H+]1CCc2n[nH]cc2C1 ZINC000118854540 166381521 /nfs/dbraw/zinc/38/15/21/166381521.db2.gz NZPYXZCJNSCTIC-SECBINFHSA-N 1 2 234.303 0.459 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@@H+]1CCc2n[nH]cc2C1 ZINC000118854538 166388219 /nfs/dbraw/zinc/38/82/19/166388219.db2.gz NZPYXZCJNSCTIC-VIFPVBQESA-N 1 2 234.303 0.459 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@H+]1CCc2n[nH]cc2C1 ZINC000118854538 166388221 /nfs/dbraw/zinc/38/82/21/166388221.db2.gz NZPYXZCJNSCTIC-VIFPVBQESA-N 1 2 234.303 0.459 20 30 BCEDLO CC(C)NC(=O)C[NH+]1CCC(F)(C#N)CC1 ZINC000352484984 167051906 /nfs/dbraw/zinc/05/19/06/167051906.db2.gz WDGQDTCYJXHDQO-UHFFFAOYSA-N 1 2 227.283 0.839 20 30 BCEDLO N#Cc1csc(C[N@H+]2CC[C@@H](O)C2)n1 ZINC000356058737 411163434 /nfs/dbraw/zinc/16/34/34/411163434.db2.gz FZUINRJQWXSHBE-MRVPVSSYSA-N 1 2 209.274 0.581 20 30 BCEDLO N#Cc1csc(C[N@@H+]2CC[C@@H](O)C2)n1 ZINC000356058737 411163439 /nfs/dbraw/zinc/16/34/39/411163439.db2.gz FZUINRJQWXSHBE-MRVPVSSYSA-N 1 2 209.274 0.581 20 30 BCEDLO C[C@H](C#N)C(=O)NCCCCn1cc[nH+]c1 ZINC000045109490 411144414 /nfs/dbraw/zinc/14/44/14/411144414.db2.gz QIWLRKFZXFTXDL-SNVBAGLBSA-N 1 2 220.276 0.939 20 30 BCEDLO C=C[C@H](CO)NC(=O)[C@@H]1CCCc2[nH+]c[nH]c21 ZINC000331124590 411163678 /nfs/dbraw/zinc/16/36/78/411163678.db2.gz CROIWIOOSXCPRN-RKDXNWHRSA-N 1 2 235.287 0.493 20 30 BCEDLO C=C[C@H](CO)NC(=O)[C@@H]1CCCc2[nH]c[nH+]c21 ZINC000331124590 411163680 /nfs/dbraw/zinc/16/36/80/411163680.db2.gz CROIWIOOSXCPRN-RKDXNWHRSA-N 1 2 235.287 0.493 20 30 BCEDLO C=C(C)[C@@H](CO)[N@@H+]1CCn2nncc2C1 ZINC000653793596 411180298 /nfs/dbraw/zinc/18/02/98/411180298.db2.gz VSLAXFJCISGJNK-SNVBAGLBSA-N 1 2 208.265 0.031 20 30 BCEDLO C=C(C)[C@@H](CO)[N@H+]1CCn2nncc2C1 ZINC000653793596 411180301 /nfs/dbraw/zinc/18/03/01/411180301.db2.gz VSLAXFJCISGJNK-SNVBAGLBSA-N 1 2 208.265 0.031 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)NCC(=O)OC(C)(C)C ZINC000192229264 411208913 /nfs/dbraw/zinc/20/89/13/411208913.db2.gz QXYDQQWAEOABRT-UHFFFAOYSA-N 1 2 240.303 0.009 20 30 BCEDLO C#CC[N@H+](C)CC(=O)NCC(=O)OC(C)(C)C ZINC000192229264 411208914 /nfs/dbraw/zinc/20/89/14/411208914.db2.gz QXYDQQWAEOABRT-UHFFFAOYSA-N 1 2 240.303 0.009 20 30 BCEDLO CC#CC[NH2+]Cc1cn(CC2(CC)COC2)nn1 ZINC000656467545 411279282 /nfs/dbraw/zinc/27/92/82/411279282.db2.gz PTBTUZWIDFEOTI-UHFFFAOYSA-N 1 2 248.330 0.818 20 30 BCEDLO CC#CC[NH2+]Cc1cn(C[C@@H]2CCOC2)nn1 ZINC000656449313 411256168 /nfs/dbraw/zinc/25/61/68/411256168.db2.gz DUIWKZUCBBNXDE-NSHDSACASA-N 1 2 234.303 0.428 20 30 BCEDLO C=CCCn1cc(C[N@H+](C)CCO)nn1 ZINC000653491335 411381604 /nfs/dbraw/zinc/38/16/04/411381604.db2.gz UXOUEQBLYNYYFO-UHFFFAOYSA-N 1 2 210.281 0.278 20 30 BCEDLO C=CCCn1cc(C[N@@H+](C)CCO)nn1 ZINC000653491335 411381607 /nfs/dbraw/zinc/38/16/07/411381607.db2.gz UXOUEQBLYNYYFO-UHFFFAOYSA-N 1 2 210.281 0.278 20 30 BCEDLO C=CCNC(=O)C[NH2+]Cc1cn(C2CCC2)nn1 ZINC000657429995 411508074 /nfs/dbraw/zinc/50/80/74/411508074.db2.gz VNENTXJHEUEBCE-UHFFFAOYSA-N 1 2 249.318 0.395 20 30 BCEDLO CCNC(=O)C[N@H+](C)[C@H]1CCC[C@@H]1C#N ZINC000049726686 170055658 /nfs/dbraw/zinc/05/56/58/170055658.db2.gz ODJZQPAFGUQMGD-ZJUUUORDSA-N 1 2 209.293 0.747 20 30 BCEDLO CCNC(=O)C[N@@H+](C)[C@H]1CCC[C@@H]1C#N ZINC000049726686 170055659 /nfs/dbraw/zinc/05/56/59/170055659.db2.gz ODJZQPAFGUQMGD-ZJUUUORDSA-N 1 2 209.293 0.747 20 30 BCEDLO CCNC(=O)N1CC[NH+](CCCC#N)CC1 ZINC000096990562 170074682 /nfs/dbraw/zinc/07/46/82/170074682.db2.gz WSJSKFQJFWKQEC-UHFFFAOYSA-N 1 2 224.308 0.637 20 30 BCEDLO CCNC(=O)NC(=O)[C@H](C)[N@H+](C)[C@@H](C)CC#N ZINC000063095522 170077887 /nfs/dbraw/zinc/07/78/87/170077887.db2.gz QQXLDUFYLSZYCI-IUCAKERBSA-N 1 2 240.307 0.455 20 30 BCEDLO CCNC(=O)NC(=O)[C@H](C)[N@@H+](C)[C@@H](C)CC#N ZINC000063095522 170077889 /nfs/dbraw/zinc/07/78/89/170077889.db2.gz QQXLDUFYLSZYCI-IUCAKERBSA-N 1 2 240.307 0.455 20 30 BCEDLO COc1c(N)[nH+]cnc1NCC1(CC#N)CC1 ZINC000577124307 411679313 /nfs/dbraw/zinc/67/93/13/411679313.db2.gz LCMHDFCBBUNVAV-UHFFFAOYSA-N 1 2 233.275 1.173 20 30 BCEDLO COc1c(N)nc[nH+]c1NCC1(CC#N)CC1 ZINC000577124307 411679317 /nfs/dbraw/zinc/67/93/17/411679317.db2.gz LCMHDFCBBUNVAV-UHFFFAOYSA-N 1 2 233.275 1.173 20 30 BCEDLO Cc1c[nH+]c(C)nc1NCCn1cnc(C#N)n1 ZINC000594581373 411734893 /nfs/dbraw/zinc/73/48/93/411734893.db2.gz QDDMADLDDYCIPQ-UHFFFAOYSA-N 1 2 243.274 0.669 20 30 BCEDLO Cc1c[nH]c(CNc2n[nH]c(C)c2C#N)[nH+]1 ZINC000594946781 411739152 /nfs/dbraw/zinc/73/91/52/411739152.db2.gz RWSUTILKVTUGPI-UHFFFAOYSA-N 1 2 216.248 1.233 20 30 BCEDLO C=C(C)[C@H](CO)[N@@H+]1CCN(CC(C)C)C(=O)C1 ZINC000663939165 411782569 /nfs/dbraw/zinc/78/25/69/411782569.db2.gz RNOWSPYBTICFOP-LBPRGKRZSA-N 1 2 240.347 0.724 20 30 BCEDLO C=C(C)[C@H](CO)[N@H+]1CCN(CC(C)C)C(=O)C1 ZINC000663939165 411782572 /nfs/dbraw/zinc/78/25/72/411782572.db2.gz RNOWSPYBTICFOP-LBPRGKRZSA-N 1 2 240.347 0.724 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CC2(CCC2)OC[C@H]1C ZINC000661471902 411784629 /nfs/dbraw/zinc/78/46/29/411784629.db2.gz LECGYJFRUDBQJZ-LLVKDONJSA-N 1 2 238.331 0.932 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CC2(CCC2)OC[C@H]1C ZINC000661471902 411784633 /nfs/dbraw/zinc/78/46/33/411784633.db2.gz LECGYJFRUDBQJZ-LLVKDONJSA-N 1 2 238.331 0.932 20 30 BCEDLO C=C(C)[C@@H](CO)[N@@H+](C)Cc1cn(C)nn1 ZINC000661744654 411862455 /nfs/dbraw/zinc/86/24/55/411862455.db2.gz KWXYDFUBKOKOBW-SNVBAGLBSA-N 1 2 210.281 0.184 20 30 BCEDLO C=C(C)[C@@H](CO)[N@H+](C)Cc1cn(C)nn1 ZINC000661744654 411862457 /nfs/dbraw/zinc/86/24/57/411862457.db2.gz KWXYDFUBKOKOBW-SNVBAGLBSA-N 1 2 210.281 0.184 20 30 BCEDLO Cc1cc[nH+]cc1Cn1c(N)nc(C#N)c1C#N ZINC000346602603 411935060 /nfs/dbraw/zinc/93/50/60/411935060.db2.gz AMLHBMYOMVZURI-UHFFFAOYSA-N 1 2 238.254 0.960 20 30 BCEDLO Cc1nc(N)c(CNC(=O)[C@@H](C)CC#N)c[nH+]1 ZINC000597641361 411985954 /nfs/dbraw/zinc/98/59/54/411985954.db2.gz AITNEQDUXFZTTP-ZETCQYMHSA-N 1 2 233.275 0.533 20 30 BCEDLO C=C(C)[C@@H]1OCC[C@H]1CNc1nc(C)[nH+]c(N)n1 ZINC000631263145 412088304 /nfs/dbraw/zinc/08/83/04/412088304.db2.gz XSFVEVQKINAJJO-UWVGGRQHSA-N 1 2 249.318 0.577 20 30 BCEDLO C=C(C)[C@@H]1OCC[C@H]1CNc1nc(N)nc(C)[nH+]1 ZINC000631263145 412088306 /nfs/dbraw/zinc/08/83/06/412088306.db2.gz XSFVEVQKINAJJO-UWVGGRQHSA-N 1 2 249.318 0.577 20 30 BCEDLO C=C(C)[C@H]1OCC[C@H]1CNc1nc(C)[nH+]c(N)n1 ZINC000631263147 412089720 /nfs/dbraw/zinc/08/97/20/412089720.db2.gz XSFVEVQKINAJJO-VHSXEESVSA-N 1 2 249.318 0.577 20 30 BCEDLO C=C(C)[C@H]1OCC[C@H]1CNc1nc(N)nc(C)[nH+]1 ZINC000631263147 412089724 /nfs/dbraw/zinc/08/97/24/412089724.db2.gz XSFVEVQKINAJJO-VHSXEESVSA-N 1 2 249.318 0.577 20 30 BCEDLO C=C[C@H](CO)Nc1cc[nH+]c(C(C)C)n1 ZINC000336769579 412146596 /nfs/dbraw/zinc/14/65/96/412146596.db2.gz VTVDGSBQBAHMCY-SECBINFHSA-N 1 2 207.277 1.559 20 30 BCEDLO CCC#C[C@H](C)[N@@H+]1CCO[C@H]([C@H](C)O)C1 ZINC000665274951 412218209 /nfs/dbraw/zinc/21/82/09/412218209.db2.gz PFBQZUGBXQSFIQ-SRVKXCTJSA-N 1 2 211.305 0.870 20 30 BCEDLO CCC#C[C@H](C)[N@H+]1CCO[C@H]([C@H](C)O)C1 ZINC000665274951 412218212 /nfs/dbraw/zinc/21/82/12/412218212.db2.gz PFBQZUGBXQSFIQ-SRVKXCTJSA-N 1 2 211.305 0.870 20 30 BCEDLO CC(C)c1nc(NCC#CCO)cc[nH+]1 ZINC000336759927 412322785 /nfs/dbraw/zinc/32/27/85/412322785.db2.gz LTKOHYIVFKHRRK-UHFFFAOYSA-N 1 2 205.261 1.008 20 30 BCEDLO COC(=O)Cc1cc[nH+]c(NCCCC#N)c1 ZINC000596191128 412330775 /nfs/dbraw/zinc/33/07/75/412330775.db2.gz INZBDNZSBDQZHF-UHFFFAOYSA-N 1 2 233.271 1.513 20 30 BCEDLO Cc1cc(NC(=O)C[NH2+][C@H](C)CC#N)no1 ZINC000602861577 412353880 /nfs/dbraw/zinc/35/38/80/412353880.db2.gz GDMBEGPLFGJDNH-SSDOTTSWSA-N 1 2 222.248 0.813 20 30 BCEDLO Cc1cc(NC(=O)C[NH2+][C@H]2CCC[C@H]2C#N)no1 ZINC000330845947 412354740 /nfs/dbraw/zinc/35/47/40/412354740.db2.gz OSDCUKHJKNPTTC-UWVGGRQHSA-N 1 2 248.286 1.203 20 30 BCEDLO C=C[C@@H](O)C(=O)N1CC(C)(C)[C@@H]1c1[nH+]ccn1C ZINC000663166057 412390348 /nfs/dbraw/zinc/39/03/48/412390348.db2.gz KTFZIVDGDIZNAK-ZJUUUORDSA-N 1 2 249.314 0.877 20 30 BCEDLO C[NH+]1CCN(C(=O)c2ccnc(C#N)c2)CC1 ZINC000170040108 173074441 /nfs/dbraw/zinc/07/44/41/173074441.db2.gz LOLGAVJYSGFDSP-UHFFFAOYSA-N 1 2 230.271 0.341 20 30 BCEDLO C[N@@H+]1CCO[C@@H](C(=O)Nc2cccc(C#N)c2)C1 ZINC000174388415 173100859 /nfs/dbraw/zinc/10/08/59/173100859.db2.gz GSYCQOGWSIKAMO-GFCCVEGCSA-N 1 2 245.282 0.827 20 30 BCEDLO C[N@H+]1CCO[C@@H](C(=O)Nc2cccc(C#N)c2)C1 ZINC000174388415 173100862 /nfs/dbraw/zinc/10/08/62/173100862.db2.gz GSYCQOGWSIKAMO-GFCCVEGCSA-N 1 2 245.282 0.827 20 30 BCEDLO CN1CC[C@@H]([N@H+](C)Cc2ccc(C#N)o2)C1=O ZINC000271187925 173120313 /nfs/dbraw/zinc/12/03/13/173120313.db2.gz KMSXFGBJCXXEGD-LLVKDONJSA-N 1 2 233.271 0.814 20 30 BCEDLO CN1CC[C@@H]([N@@H+](C)Cc2ccc(C#N)o2)C1=O ZINC000271187925 173120317 /nfs/dbraw/zinc/12/03/17/173120317.db2.gz KMSXFGBJCXXEGD-LLVKDONJSA-N 1 2 233.271 0.814 20 30 BCEDLO CN1CC[C@H]([N@H+](C)Cc2ccc(C#N)o2)C1=O ZINC000271187926 173148389 /nfs/dbraw/zinc/14/83/89/173148389.db2.gz KMSXFGBJCXXEGD-NSHDSACASA-N 1 2 233.271 0.814 20 30 BCEDLO CN1CC[C@H]([N@@H+](C)Cc2ccc(C#N)o2)C1=O ZINC000271187926 173148390 /nfs/dbraw/zinc/14/83/90/173148390.db2.gz KMSXFGBJCXXEGD-NSHDSACASA-N 1 2 233.271 0.814 20 30 BCEDLO CN1CC[C@H]([N@H+](C)C[C@@H](C#N)CCC#N)C1=O ZINC000352668729 173148396 /nfs/dbraw/zinc/14/83/96/173148396.db2.gz UPUGXFDOZNOJIF-MNOVXSKESA-N 1 2 234.303 0.592 20 30 BCEDLO CN1CC[C@H]([N@@H+](C)C[C@@H](C#N)CCC#N)C1=O ZINC000352668729 173148397 /nfs/dbraw/zinc/14/83/97/173148397.db2.gz UPUGXFDOZNOJIF-MNOVXSKESA-N 1 2 234.303 0.592 20 30 BCEDLO COCC1(O)C[NH+](Cc2ccc(C#N)cc2)C1 ZINC000297382777 174113050 /nfs/dbraw/zinc/11/30/50/174113050.db2.gz JSUYAPWBPLHUEP-UHFFFAOYSA-N 1 2 232.283 0.751 20 30 BCEDLO COc1cc[nH+]c(Cn2cnc(C#N)n2)c1OC ZINC000188671854 175361433 /nfs/dbraw/zinc/36/14/33/175361433.db2.gz IRKHNSYSFLUEBH-UHFFFAOYSA-N 1 2 245.242 0.610 20 30 BCEDLO C[C@@H]1CO[C@@H](CO)C[N@@H+]1Cc1cc(C#N)n(C)c1 ZINC000361556950 176347570 /nfs/dbraw/zinc/34/75/70/176347570.db2.gz MVVIUBGMBLMTSV-ZWNOBZJWSA-N 1 2 249.314 0.478 20 30 BCEDLO C[C@@H]1CO[C@@H](CO)C[N@H+]1Cc1cc(C#N)n(C)c1 ZINC000361556950 176347572 /nfs/dbraw/zinc/34/75/72/176347572.db2.gz MVVIUBGMBLMTSV-ZWNOBZJWSA-N 1 2 249.314 0.478 20 30 BCEDLO C[C@H]([NH2+]Cc1nc(C#N)cs1)C(=O)N(C)C ZINC000336658572 176882541 /nfs/dbraw/zinc/88/25/41/176882541.db2.gz BPKMOYDMVBJCEF-ZETCQYMHSA-N 1 2 238.316 0.581 20 30 BCEDLO C[C@H]1C[N@H+](C)CCN1C(=O)c1ccc(C#N)o1 ZINC000335071636 177233113 /nfs/dbraw/zinc/23/31/13/177233113.db2.gz MSSWNDKJKPUNCT-VIFPVBQESA-N 1 2 233.271 0.927 20 30 BCEDLO C[C@H]1C[N@@H+](C)CCN1C(=O)c1ccc(C#N)o1 ZINC000335071636 177233115 /nfs/dbraw/zinc/23/31/15/177233115.db2.gz MSSWNDKJKPUNCT-VIFPVBQESA-N 1 2 233.271 0.927 20 30 BCEDLO C[C@@H]1C[N@@H+](CCOCCC#N)C[C@H](C)[S@@]1=O ZINC000339129655 177252872 /nfs/dbraw/zinc/25/28/72/177252872.db2.gz VMMDBTCKFPPQNB-CULMDFNYSA-N 1 2 244.360 0.758 20 30 BCEDLO C[C@@H]1C[N@H+](CCOCCC#N)C[C@H](C)[S@@]1=O ZINC000339129655 177252874 /nfs/dbraw/zinc/25/28/74/177252874.db2.gz VMMDBTCKFPPQNB-CULMDFNYSA-N 1 2 244.360 0.758 20 30 BCEDLO C[C@H](C#N)CNC(=O)C=Cc1c[nH]c[nH+]1 ZINC000492759960 226047614 /nfs/dbraw/zinc/04/76/14/226047614.db2.gz CRGUVZDBGMMCMG-UFUPEUMYSA-N 1 2 204.233 0.699 20 30 BCEDLO N#CC1(NC(=O)C=Cc2c[nH]c[nH+]2)CC1 ZINC000492768276 226049028 /nfs/dbraw/zinc/04/90/28/226049028.db2.gz OVDPMGYQOIXRIF-OWOJBTEDSA-N 1 2 202.217 0.595 20 30 BCEDLO N#CC1(CNC(=O)C=Cc2c[nH]c[nH+]2)CC1 ZINC000492858233 226068649 /nfs/dbraw/zinc/06/86/49/226068649.db2.gz FMKJCDCBQAWMJL-OWOJBTEDSA-N 1 2 216.244 0.843 20 30 BCEDLO C[C@H]1CC(NC(=O)C=Cc2[nH]cc[nH+]2)=NO1 ZINC000493226611 226160325 /nfs/dbraw/zinc/16/03/25/226160325.db2.gz GMABPRCSWBHRAP-XDVGHUOJSA-N 1 2 220.232 0.661 20 30 BCEDLO C[C@H]1CC(NC(=O)C=Cc2[nH]cc[nH+]2)=NO1 ZINC000493226608 226160727 /nfs/dbraw/zinc/16/07/27/226160727.db2.gz GMABPRCSWBHRAP-AIYRYJHASA-N 1 2 220.232 0.661 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1CCN2C(=O)OC[C@@H]2C1 ZINC000496779857 226313997 /nfs/dbraw/zinc/31/39/97/226313997.db2.gz CFPKUKYBHXOXNZ-ZJUUUORDSA-N 1 2 239.275 0.051 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1CCN2C(=O)OC[C@@H]2C1 ZINC000496779857 226313998 /nfs/dbraw/zinc/31/39/98/226313998.db2.gz CFPKUKYBHXOXNZ-ZJUUUORDSA-N 1 2 239.275 0.051 20 30 BCEDLO C=CCCCNc1[nH+]cnc2c1OCCN2 ZINC000665715698 487739286 /nfs/dbraw/zinc/73/92/86/487739286.db2.gz XGSRZZXSOMNKFI-UHFFFAOYSA-N 1 2 220.276 0.772 20 30 BCEDLO C=CCCCNc1nc[nH+]c2c1OCCN2 ZINC000665715698 487739292 /nfs/dbraw/zinc/73/92/92/487739292.db2.gz XGSRZZXSOMNKFI-UHFFFAOYSA-N 1 2 220.276 0.772 20 30 BCEDLO CC#CC[NH+]1CCC(S(C)(=O)=O)CC1 ZINC000675504894 487743900 /nfs/dbraw/zinc/74/39/00/487743900.db2.gz QHJLWIMQLIYTDB-UHFFFAOYSA-N 1 2 215.318 0.519 20 30 BCEDLO C#CC[C@H]([NH2+][C@H]1CSC[C@@H]1C)C(=O)OC ZINC000839166777 585095257 /nfs/dbraw/zinc/09/52/57/585095257.db2.gz AIFBKWWQJKCCGT-GUBZILKMSA-N 1 2 227.329 0.892 20 30 BCEDLO C=C[C@@H](O)C(=O)NCc1ccc[nH+]c1N(C)C ZINC000666365757 487794143 /nfs/dbraw/zinc/79/41/43/487794143.db2.gz AWBFVZISWKRGSB-SNVBAGLBSA-N 1 2 235.287 0.311 20 30 BCEDLO C=C[C@@H]([NH2+]CCCC1(O)CCC1)C(=O)OC ZINC000591495701 487795504 /nfs/dbraw/zinc/79/55/04/487795504.db2.gz RVWCYRQPUJBWRV-SNVBAGLBSA-N 1 2 227.304 0.999 20 30 BCEDLO C=C[C@](C)(O)C(=O)N[C@@H](C)Cn1cc[nH+]c1 ZINC000666450318 487813175 /nfs/dbraw/zinc/81/31/75/487813175.db2.gz ODZFZBWTVDXRBC-ONGXEEELSA-N 1 2 223.276 0.325 20 30 BCEDLO COC[C@@H](C)C[N@@H+](CC#N)CCC(=O)OC ZINC000877710504 590398048 /nfs/dbraw/zinc/39/80/48/590398048.db2.gz MWYMJYRAZVVPJJ-JTQLQIEISA-N 1 2 228.292 0.658 20 30 BCEDLO COC[C@@H](C)C[N@H+](CC#N)CCC(=O)OC ZINC000877710504 590398051 /nfs/dbraw/zinc/39/80/51/590398051.db2.gz MWYMJYRAZVVPJJ-JTQLQIEISA-N 1 2 228.292 0.658 20 30 BCEDLO C=C(C)C[N@@H+]1CCN(S(C)(=O)=O)[C@H](C)C1 ZINC000661685466 487864315 /nfs/dbraw/zinc/86/43/15/487864315.db2.gz SAOBLSLWIGRASR-SNVBAGLBSA-N 1 2 232.349 0.528 20 30 BCEDLO C=C(C)C[N@H+]1CCN(S(C)(=O)=O)[C@H](C)C1 ZINC000661685466 487864323 /nfs/dbraw/zinc/86/43/23/487864323.db2.gz SAOBLSLWIGRASR-SNVBAGLBSA-N 1 2 232.349 0.528 20 30 BCEDLO COCC#CC[N@H+](C)[C@@H](C)[C@@H](C)S(C)(=O)=O ZINC000677133369 487894802 /nfs/dbraw/zinc/89/48/02/487894802.db2.gz SGCIQMIOHGZWNN-WDEREUQCSA-N 1 2 247.360 0.390 20 30 BCEDLO COCC#CC[N@@H+](C)[C@@H](C)[C@@H](C)S(C)(=O)=O ZINC000677133369 487894804 /nfs/dbraw/zinc/89/48/04/487894804.db2.gz SGCIQMIOHGZWNN-WDEREUQCSA-N 1 2 247.360 0.390 20 30 BCEDLO C=C(C)[C@@H](CO)[N@@H+]1CCO[C@H](C(=O)C2CC2)C1 ZINC000669933914 487938538 /nfs/dbraw/zinc/93/85/38/487938538.db2.gz AZQZAXOZKFMHNL-NEPJUHHUSA-N 1 2 239.315 0.603 20 30 BCEDLO C=C(C)[C@@H](CO)[N@H+]1CCO[C@H](C(=O)C2CC2)C1 ZINC000669933914 487938543 /nfs/dbraw/zinc/93/85/43/487938543.db2.gz AZQZAXOZKFMHNL-NEPJUHHUSA-N 1 2 239.315 0.603 20 30 BCEDLO COCCc1noc(C[N@H+](C)CCCC#N)n1 ZINC000151061247 323007456 /nfs/dbraw/zinc/00/74/56/323007456.db2.gz CLHHJUCLDIJHRW-UHFFFAOYSA-N 1 2 238.291 0.994 20 30 BCEDLO COCCc1noc(C[N@@H+](C)CCCC#N)n1 ZINC000151061247 323007457 /nfs/dbraw/zinc/00/74/57/323007457.db2.gz CLHHJUCLDIJHRW-UHFFFAOYSA-N 1 2 238.291 0.994 20 30 BCEDLO C=CCC[N@@H+]1CCn2nnc(CO)c2C1 ZINC000570098849 323049751 /nfs/dbraw/zinc/04/97/51/323049751.db2.gz XXGDTBACTVCQCA-UHFFFAOYSA-N 1 2 208.265 0.162 20 30 BCEDLO C=CCC[N@H+]1CCn2nnc(CO)c2C1 ZINC000570098849 323049752 /nfs/dbraw/zinc/04/97/52/323049752.db2.gz XXGDTBACTVCQCA-UHFFFAOYSA-N 1 2 208.265 0.162 20 30 BCEDLO Cc1cccnc1C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000567995671 323106865 /nfs/dbraw/zinc/10/68/65/323106865.db2.gz ROXVYXMLDQPJNX-CYBMUJFWSA-N 1 2 246.314 0.964 20 30 BCEDLO CC#CC[N@H+](C)CC(=O)N[C@@H](C(C)=O)C(C)C ZINC000339765351 323121613 /nfs/dbraw/zinc/12/16/13/323121613.db2.gz FFQWTSHFBRZAMH-CYBMUJFWSA-N 1 2 238.331 0.671 20 30 BCEDLO CC#CC[N@@H+](C)CC(=O)N[C@@H](C(C)=O)C(C)C ZINC000339765351 323121614 /nfs/dbraw/zinc/12/16/14/323121614.db2.gz FFQWTSHFBRZAMH-CYBMUJFWSA-N 1 2 238.331 0.671 20 30 BCEDLO C[N@@H+]1CCO[C@@H](CNc2cc(C#N)ncn2)C1 ZINC000310411969 323131146 /nfs/dbraw/zinc/13/11/46/323131146.db2.gz WZDFOGBPCCJIFK-JTQLQIEISA-N 1 2 233.275 0.091 20 30 BCEDLO C[N@H+]1CCO[C@@H](CNc2cc(C#N)ncn2)C1 ZINC000310411969 323131147 /nfs/dbraw/zinc/13/11/47/323131147.db2.gz WZDFOGBPCCJIFK-JTQLQIEISA-N 1 2 233.275 0.091 20 30 BCEDLO C[C@H](C[NH+]1CCOCC1)Nc1cc(C#N)ncn1 ZINC000310713228 323134296 /nfs/dbraw/zinc/13/42/96/323134296.db2.gz VOCLIKPNAMBWQU-SNVBAGLBSA-N 1 2 247.302 0.481 20 30 BCEDLO CN1CC[C@H]([N@H+](C)Cc2ccc(C#N)cn2)C1=O ZINC000565155930 323324141 /nfs/dbraw/zinc/32/41/41/323324141.db2.gz GQXHLOJMIZUKJF-LBPRGKRZSA-N 1 2 244.298 0.616 20 30 BCEDLO CN1CC[C@H]([N@@H+](C)Cc2ccc(C#N)cn2)C1=O ZINC000565155930 323324146 /nfs/dbraw/zinc/32/41/46/323324146.db2.gz GQXHLOJMIZUKJF-LBPRGKRZSA-N 1 2 244.298 0.616 20 30 BCEDLO C#CC[NH+](CC#C)CC(=O)N1CCCC[C@H]1C ZINC000076185198 487958758 /nfs/dbraw/zinc/95/87/58/487958758.db2.gz NEHZLGKAKQIGCW-CYBMUJFWSA-N 1 2 232.327 0.956 20 30 BCEDLO C[C@H](C#N)CNC(=O)NCc1[nH+]ccn1C ZINC000541018796 324942491 /nfs/dbraw/zinc/94/24/91/324942491.db2.gz HLGGZSKTFWNEQL-MRVPVSSYSA-N 1 2 221.264 0.379 20 30 BCEDLO CC#CCCNC(=O)[C@H](C)[NH+]1CCN(C)CC1 ZINC000542673352 325038465 /nfs/dbraw/zinc/03/84/65/325038465.db2.gz HQXMWJBTLBCZJS-LBPRGKRZSA-N 1 2 237.347 0.152 20 30 BCEDLO CC#CCCNC(=O)[C@@H](C)[NH+]1CCN(C)CC1 ZINC000542673351 325040952 /nfs/dbraw/zinc/04/09/52/325040952.db2.gz HQXMWJBTLBCZJS-GFCCVEGCSA-N 1 2 237.347 0.152 20 30 BCEDLO CCC[N@@H+](CC#N)CCCNS(=O)(=O)CC ZINC000132947016 325256014 /nfs/dbraw/zinc/25/60/14/325256014.db2.gz MWXLDCILSAMRGK-UHFFFAOYSA-N 1 2 247.364 0.551 20 30 BCEDLO CCC[N@H+](CC#N)CCCNS(=O)(=O)CC ZINC000132947016 325256016 /nfs/dbraw/zinc/25/60/16/325256016.db2.gz MWXLDCILSAMRGK-UHFFFAOYSA-N 1 2 247.364 0.551 20 30 BCEDLO C[C@@H]([NH3+])[C@@H](C)C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000564942944 325830775 /nfs/dbraw/zinc/83/07/75/325830775.db2.gz REFJOVGHCLJORB-PHDIDXHHSA-N 1 2 232.247 0.075 20 30 BCEDLO CC[C@H](C)C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000567324339 326161067 /nfs/dbraw/zinc/16/10/67/326161067.db2.gz LKGHHLPNVBTMJA-GXSJLCMTSA-N 1 2 211.309 0.993 20 30 BCEDLO Cc1cc(N2CC(C)(C(N)=O)C2)c(C#N)c[nH+]1 ZINC000567497023 326204746 /nfs/dbraw/zinc/20/47/46/326204746.db2.gz BUUXYSKNIRVZBM-UHFFFAOYSA-N 1 2 230.271 0.573 20 30 BCEDLO N#CCC[NH2+]CCS(=O)(=O)NCC1CCC1 ZINC000567691761 326246086 /nfs/dbraw/zinc/24/60/86/326246086.db2.gz DZPNFXRBXVOZMM-UHFFFAOYSA-N 1 2 245.348 0.209 20 30 BCEDLO Cc1cnn(CC(=O)N[C@@](C)(C#N)C[NH+](C)C)c1 ZINC000567995938 326294134 /nfs/dbraw/zinc/29/41/34/326294134.db2.gz ZIDFVYOUSATLAR-LBPRGKRZSA-N 1 2 249.318 0.152 20 30 BCEDLO CC#CCCNC(=O)[C@@H]1CCc2[nH+]ccn2C1 ZINC000682527030 487976512 /nfs/dbraw/zinc/97/65/12/487976512.db2.gz BHJZNGYSDOOPQH-LLVKDONJSA-N 1 2 231.299 0.975 20 30 BCEDLO CCC#C[C@H](C)[NH+]1CCN(C(=O)NC)CC1 ZINC000682539997 487981012 /nfs/dbraw/zinc/98/10/12/487981012.db2.gz JYBBGVHHQXRWMS-NSHDSACASA-N 1 2 223.320 0.745 20 30 BCEDLO CC#CC[N@H+](C)[C@H](C)C(=O)Nc1ncccn1 ZINC000293244804 488011047 /nfs/dbraw/zinc/01/10/47/488011047.db2.gz SVXLWXMPJAZSPI-SNVBAGLBSA-N 1 2 232.287 0.759 20 30 BCEDLO CC#CC[N@@H+](C)[C@H](C)C(=O)Nc1ncccn1 ZINC000293244804 488011054 /nfs/dbraw/zinc/01/10/54/488011054.db2.gz SVXLWXMPJAZSPI-SNVBAGLBSA-N 1 2 232.287 0.759 20 30 BCEDLO N#CC1(CNC(=O)Cn2cc[nH+]c2)CC1 ZINC000619545597 488041382 /nfs/dbraw/zinc/04/13/82/488041382.db2.gz AVBOKZOBWXYKPC-UHFFFAOYSA-N 1 2 204.233 0.303 20 30 BCEDLO COCC#CC[N@H+]1CCNC(=O)[C@@H]1C(C)C ZINC000677479370 488048747 /nfs/dbraw/zinc/04/87/47/488048747.db2.gz JSHLQNPTIYGDRR-NSHDSACASA-N 1 2 224.304 0.093 20 30 BCEDLO COCC#CC[N@@H+]1CCNC(=O)[C@@H]1C(C)C ZINC000677479370 488048743 /nfs/dbraw/zinc/04/87/43/488048743.db2.gz JSHLQNPTIYGDRR-NSHDSACASA-N 1 2 224.304 0.093 20 30 BCEDLO CC[N@@H+](CC(=O)N1CCNC1=O)C[C@@H](C)C#N ZINC000049000617 488051773 /nfs/dbraw/zinc/05/17/73/488051773.db2.gz NGDPNXSMYHDSHU-VIFPVBQESA-N 1 2 238.291 0.020 20 30 BCEDLO CC[N@H+](CC(=O)N1CCNC1=O)C[C@@H](C)C#N ZINC000049000617 488051780 /nfs/dbraw/zinc/05/17/80/488051780.db2.gz NGDPNXSMYHDSHU-VIFPVBQESA-N 1 2 238.291 0.020 20 30 BCEDLO C=CC[N@@H+](CCOC)CC(=O)Nc1ccon1 ZINC000683041093 488103187 /nfs/dbraw/zinc/10/31/87/488103187.db2.gz OINGFAFTMWUYQK-UHFFFAOYSA-N 1 2 239.275 0.748 20 30 BCEDLO C=CC[N@H+](CCOC)CC(=O)Nc1ccon1 ZINC000683041093 488103191 /nfs/dbraw/zinc/10/31/91/488103191.db2.gz OINGFAFTMWUYQK-UHFFFAOYSA-N 1 2 239.275 0.748 20 30 BCEDLO CC[N@H+](CC#CCOC)[C@@H]1CCS(=O)(=O)C1 ZINC000677819175 488134136 /nfs/dbraw/zinc/13/41/36/488134136.db2.gz TZSLMLWXBVJDGK-LLVKDONJSA-N 1 2 245.344 0.145 20 30 BCEDLO CC[N@@H+](CC#CCOC)[C@@H]1CCS(=O)(=O)C1 ZINC000677819175 488134142 /nfs/dbraw/zinc/13/41/42/488134142.db2.gz TZSLMLWXBVJDGK-LLVKDONJSA-N 1 2 245.344 0.145 20 30 BCEDLO C=CCN1CC[C@@H]([N@H+](C)Cc2cn[nH]c2)C1=O ZINC000684966474 487476579 /nfs/dbraw/zinc/47/65/79/487476579.db2.gz GYFNSACVVJEUOK-LLVKDONJSA-N 1 2 234.303 0.628 20 30 BCEDLO C=CCN1CC[C@@H]([N@@H+](C)Cc2cn[nH]c2)C1=O ZINC000684966474 487476580 /nfs/dbraw/zinc/47/65/80/487476580.db2.gz GYFNSACVVJEUOK-LLVKDONJSA-N 1 2 234.303 0.628 20 30 BCEDLO C=CCCOCC(=O)NCc1[nH]c[nH+]c1C ZINC000673945470 487488488 /nfs/dbraw/zinc/48/84/88/487488488.db2.gz WZJBXMSGTWKAKL-UHFFFAOYSA-N 1 2 223.276 0.927 20 30 BCEDLO CCC#C[C@H](C)[N@@H+]1CCN(CC)C(=O)C1 ZINC000680435689 487593621 /nfs/dbraw/zinc/59/36/21/487593621.db2.gz HIBZYEQADAGKPM-NSHDSACASA-N 1 2 208.305 0.952 20 30 BCEDLO CCC#C[C@H](C)[N@H+]1CCN(CC)C(=O)C1 ZINC000680435689 487593622 /nfs/dbraw/zinc/59/36/22/487593622.db2.gz HIBZYEQADAGKPM-NSHDSACASA-N 1 2 208.305 0.952 20 30 BCEDLO COCC#CC[N@@H+]1CCN(C(C)=O)C[C@H]1C ZINC000677820468 488137554 /nfs/dbraw/zinc/13/75/54/488137554.db2.gz OIHGCAROJKJMGN-LLVKDONJSA-N 1 2 224.304 0.189 20 30 BCEDLO COCC#CC[N@H+]1CCN(C(C)=O)C[C@H]1C ZINC000677820468 488137556 /nfs/dbraw/zinc/13/75/56/488137556.db2.gz OIHGCAROJKJMGN-LLVKDONJSA-N 1 2 224.304 0.189 20 30 BCEDLO C=C[C@@](C)(O)CC(=O)N[C@@H]1CCc2c[nH+]cn2C1 ZINC000672150464 488173012 /nfs/dbraw/zinc/17/30/12/488173012.db2.gz BFAYKCBYKQXHEQ-ZWNOBZJWSA-N 1 2 249.314 0.641 20 30 BCEDLO O=C(C[NH+]1CCC(C(F)(F)F)CC1)NO ZINC000671995224 488234182 /nfs/dbraw/zinc/23/41/82/488234182.db2.gz FEAZJLGKJHUZJZ-UHFFFAOYSA-N 1 2 226.198 0.766 20 30 BCEDLO C=CCCOCC(=O)N[C@H]1CCc2c[nH+]cn2C1 ZINC000672147348 488240933 /nfs/dbraw/zinc/24/09/33/488240933.db2.gz LGELNJCHJALDFJ-NSHDSACASA-N 1 2 249.314 0.907 20 30 BCEDLO C=CCOCC(=O)N[C@@H]1CCc2c[nH+]cn2C1 ZINC000672149192 488241971 /nfs/dbraw/zinc/24/19/71/488241971.db2.gz IMBLDNFHIOJTMA-SNVBAGLBSA-N 1 2 235.287 0.517 20 30 BCEDLO COCC#CC[N@@H+]1CCO[C@@H](C(C)C)C1 ZINC000679218311 488317925 /nfs/dbraw/zinc/31/79/25/488317925.db2.gz AJNORNUHDMYREC-GFCCVEGCSA-N 1 2 211.305 0.993 20 30 BCEDLO COCC#CC[N@H+]1CCO[C@@H](C(C)C)C1 ZINC000679218311 488317926 /nfs/dbraw/zinc/31/79/26/488317926.db2.gz AJNORNUHDMYREC-GFCCVEGCSA-N 1 2 211.305 0.993 20 30 BCEDLO C=C(C)CS(=O)(=O)N1CC[N@@H+](CC)[C@@H](C)C1 ZINC000684763288 488340599 /nfs/dbraw/zinc/34/05/99/488340599.db2.gz HNWBMEZRMMDBGP-NSHDSACASA-N 1 2 246.376 0.918 20 30 BCEDLO C=C(C)CS(=O)(=O)N1CC[N@H+](CC)[C@@H](C)C1 ZINC000684763288 488340600 /nfs/dbraw/zinc/34/06/00/488340600.db2.gz HNWBMEZRMMDBGP-NSHDSACASA-N 1 2 246.376 0.918 20 30 BCEDLO CC#CCNC(=O)CCCn1cc[nH+]c1 ZINC000121519837 490096645 /nfs/dbraw/zinc/09/66/45/490096645.db2.gz UJGXVDPULDZCCI-UHFFFAOYSA-N 1 2 205.261 0.803 20 30 BCEDLO C=CCOCC[N@@H+]1CCC[C@H](O)[C@@H]1C(=O)OC ZINC000294692332 490376274 /nfs/dbraw/zinc/37/62/74/490376274.db2.gz TZOFQAZKYROHQX-WDEREUQCSA-N 1 2 243.303 0.187 20 30 BCEDLO C=CCOCC[N@H+]1CCC[C@H](O)[C@@H]1C(=O)OC ZINC000294692332 490376268 /nfs/dbraw/zinc/37/62/68/490376268.db2.gz TZOFQAZKYROHQX-WDEREUQCSA-N 1 2 243.303 0.187 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1C[C@@H](O)C(C)(C)C1 ZINC000387703138 490691066 /nfs/dbraw/zinc/69/10/66/490691066.db2.gz MMIIFUSANJHNPV-RKDXNWHRSA-N 1 2 213.277 0.417 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1C[C@@H](O)C(C)(C)C1 ZINC000387703138 490691069 /nfs/dbraw/zinc/69/10/69/490691069.db2.gz MMIIFUSANJHNPV-RKDXNWHRSA-N 1 2 213.277 0.417 20 30 BCEDLO CC#CCNc1nc(N(C)C)nc(C)[nH+]1 ZINC000336765708 491107527 /nfs/dbraw/zinc/10/75/27/491107527.db2.gz RJFZPBRZIIPGTM-UHFFFAOYSA-N 1 2 205.265 0.681 20 30 BCEDLO CC#CCNc1nc(C)[nH+]c(N(C)C)n1 ZINC000336765708 491107529 /nfs/dbraw/zinc/10/75/29/491107529.db2.gz RJFZPBRZIIPGTM-UHFFFAOYSA-N 1 2 205.265 0.681 20 30 BCEDLO CC[N@H+](CC#CCOC)[C@H](C)CS(C)(=O)=O ZINC000677817345 491138585 /nfs/dbraw/zinc/13/85/85/491138585.db2.gz KJMCPTFSCCAHMJ-LLVKDONJSA-N 1 2 247.360 0.391 20 30 BCEDLO CC[N@@H+](CC#CCOC)[C@H](C)CS(C)(=O)=O ZINC000677817345 491138586 /nfs/dbraw/zinc/13/85/86/491138586.db2.gz KJMCPTFSCCAHMJ-LLVKDONJSA-N 1 2 247.360 0.391 20 30 BCEDLO C=C(CC)C[N@@H+]1CCN(S(C)(=O)=O)[C@@H](C)C1 ZINC000335958053 534390535 /nfs/dbraw/zinc/39/05/35/534390535.db2.gz KWPMTXLRBPSCSK-NSHDSACASA-N 1 2 246.376 0.918 20 30 BCEDLO C=C(CC)C[N@H+]1CCN(S(C)(=O)=O)[C@@H](C)C1 ZINC000335958053 534390540 /nfs/dbraw/zinc/39/05/40/534390540.db2.gz KWPMTXLRBPSCSK-NSHDSACASA-N 1 2 246.376 0.918 20 30 BCEDLO C=CC[C@H](CO)NC(=O)C=Cc1c[nH]c[nH+]1 ZINC000283334746 534402064 /nfs/dbraw/zinc/40/20/64/534402064.db2.gz ZIGLDKCYYZIZQM-ORAHPGNNSA-N 1 2 221.260 0.476 20 30 BCEDLO Cc1nc(N2CCC(C#N)CC2)nc(N(C)C)[nH+]1 ZINC000488393065 534434747 /nfs/dbraw/zinc/43/47/47/534434747.db2.gz CTGRTWZVQJZAFD-UHFFFAOYSA-N 1 2 246.318 0.986 20 30 BCEDLO Cc1nc(N(C)C)nc(N2CCC(C#N)CC2)[nH+]1 ZINC000488393065 534434756 /nfs/dbraw/zinc/43/47/56/534434756.db2.gz CTGRTWZVQJZAFD-UHFFFAOYSA-N 1 2 246.318 0.986 20 30 BCEDLO C=CCn1nnnc1SCCn1cc[nH+]c1 ZINC000121902345 534477467 /nfs/dbraw/zinc/47/74/67/534477467.db2.gz JLBIROFDMVBMIU-UHFFFAOYSA-N 1 2 236.304 0.848 20 30 BCEDLO C=C[C@@](C)(O)CC(=O)N[C@H]1CCn2cc[nH+]c2C1 ZINC000355915011 534631170 /nfs/dbraw/zinc/63/11/70/534631170.db2.gz CZZUXDQKAFRDPF-GXFFZTMASA-N 1 2 249.314 0.641 20 30 BCEDLO C=C[C@@](C)(O)CC(=O)N[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000355118966 534631558 /nfs/dbraw/zinc/63/15/58/534631558.db2.gz KLKMKDGUMXXPMB-TVQRCGJNSA-N 1 2 249.314 0.710 20 30 BCEDLO C=C[C@@](C)(O)CC(=O)N[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000355118966 534631559 /nfs/dbraw/zinc/63/15/59/534631559.db2.gz KLKMKDGUMXXPMB-TVQRCGJNSA-N 1 2 249.314 0.710 20 30 BCEDLO C=C[C@H](C)NC(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000330931171 534633346 /nfs/dbraw/zinc/63/33/46/534633346.db2.gz SIFFIGBGMPMYBB-UWVGGRQHSA-N 1 2 227.308 0.395 20 30 BCEDLO C=C[C@H](C)NC(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000330931171 534633352 /nfs/dbraw/zinc/63/33/52/534633352.db2.gz SIFFIGBGMPMYBB-UWVGGRQHSA-N 1 2 227.308 0.395 20 30 BCEDLO C=C[C@H](C)NC(=O)C[N@@H+](C)CC(=O)NC(C)C ZINC000354849373 534635139 /nfs/dbraw/zinc/63/51/39/534635139.db2.gz RMMDKPNZLZGUNZ-JTQLQIEISA-N 1 2 241.335 0.134 20 30 BCEDLO C=C[C@H](C)NC(=O)C[N@H+](C)CC(=O)NC(C)C ZINC000354849373 534635144 /nfs/dbraw/zinc/63/51/44/534635144.db2.gz RMMDKPNZLZGUNZ-JTQLQIEISA-N 1 2 241.335 0.134 20 30 BCEDLO C=C[C@H](C)NC(=O)[C@H](C)[NH+]1CCN(C)CC1 ZINC000362614451 534656758 /nfs/dbraw/zinc/65/67/58/534656758.db2.gz OXICKGKNSQIYFB-QWRGUYRKSA-N 1 2 225.336 0.313 20 30 BCEDLO CC#CCCNC(=O)NCc1[nH+]ccn1C ZINC000361409748 534702019 /nfs/dbraw/zinc/70/20/19/534702019.db2.gz IQFBZBWDGDWEDY-UHFFFAOYSA-N 1 2 220.276 0.633 20 30 BCEDLO N#C[C@H]1COCCN1C(=O)/C=C/c1[nH]cc[nH+]1 ZINC000493298252 534758683 /nfs/dbraw/zinc/75/86/83/534758683.db2.gz FOJQAGKVUJSKDB-VWCDRPFISA-N 1 2 232.243 0.174 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1C[C@H](C)O[C@H](COC)C1 ZINC000251630865 534856596 /nfs/dbraw/zinc/85/65/96/534856596.db2.gz GWWSEFXBOUPFEM-QWRGUYRKSA-N 1 2 242.319 0.024 20 30 BCEDLO C=CCNC(=O)C[N@H+]1C[C@H](C)O[C@H](COC)C1 ZINC000251630865 534856599 /nfs/dbraw/zinc/85/65/99/534856599.db2.gz GWWSEFXBOUPFEM-QWRGUYRKSA-N 1 2 242.319 0.024 20 30 BCEDLO C[N@@H+]1CCO[C@H](CNC(=O)CC(C)(C)C#N)C1 ZINC000377754974 536444513 /nfs/dbraw/zinc/44/45/13/536444513.db2.gz ZPXVQIPXRUVTQY-SNVBAGLBSA-N 1 2 239.319 0.373 20 30 BCEDLO C[N@H+]1CCO[C@H](CNC(=O)CC(C)(C)C#N)C1 ZINC000377754974 536444515 /nfs/dbraw/zinc/44/45/15/536444515.db2.gz ZPXVQIPXRUVTQY-SNVBAGLBSA-N 1 2 239.319 0.373 20 30 BCEDLO C#CC(C)(C)NC(=O)/C=C/c1[nH]cc[nH+]1 ZINC000491641427 526657394 /nfs/dbraw/zinc/65/73/94/526657394.db2.gz QRQWJNFKOKLJPO-AATRIKPKSA-N 1 2 203.245 0.951 20 30 BCEDLO C=CCOCC(=O)N(C)CCCn1cc[nH+]c1 ZINC000488283427 526685027 /nfs/dbraw/zinc/68/50/27/526685027.db2.gz KFEWXHMSRCFJDA-UHFFFAOYSA-N 1 2 237.303 0.934 20 30 BCEDLO C#CC[NH+](CC#C)CC(=O)NC1CCCC1 ZINC000174527778 526844945 /nfs/dbraw/zinc/84/49/45/526844945.db2.gz KWMICKURSVQWDT-UHFFFAOYSA-N 1 2 218.300 0.614 20 30 BCEDLO C#CCN(CC#CC)C(=O)C=Cc1c[nH]c[nH+]1 ZINC000491103441 526849813 /nfs/dbraw/zinc/84/98/13/526849813.db2.gz OZEHWOSLVZLPEQ-SREVYHEPSA-N 1 2 227.267 0.908 20 30 BCEDLO CC[N@H+](C[C@H](C)C#N)C[C@@H]1CN(C)C(=O)O1 ZINC000496331910 528706048 /nfs/dbraw/zinc/70/60/48/528706048.db2.gz VLGXQMXBCSHVGM-ZJUUUORDSA-N 1 2 225.292 0.919 20 30 BCEDLO CC[N@@H+](C[C@H](C)C#N)C[C@@H]1CN(C)C(=O)O1 ZINC000496331910 528706054 /nfs/dbraw/zinc/70/60/54/528706054.db2.gz VLGXQMXBCSHVGM-ZJUUUORDSA-N 1 2 225.292 0.919 20 30 BCEDLO CC(C)[NH+]1CC(NC(=O)C2(C#N)CCC2)C1 ZINC000334224911 528982458 /nfs/dbraw/zinc/98/24/58/528982458.db2.gz YCWYUROZVVAWFW-UHFFFAOYSA-N 1 2 221.304 0.889 20 30 BCEDLO CNC(=O)N[C@@H]1CC[N@H+](Cc2ccc(C#N)o2)C1 ZINC000335688019 536338310 /nfs/dbraw/zinc/33/83/10/536338310.db2.gz APEUSIHOKLDKSD-SECBINFHSA-N 1 2 248.286 0.655 20 30 BCEDLO CNC(=O)N[C@@H]1CC[N@@H+](Cc2ccc(C#N)o2)C1 ZINC000335688019 536338311 /nfs/dbraw/zinc/33/83/11/536338311.db2.gz APEUSIHOKLDKSD-SECBINFHSA-N 1 2 248.286 0.655 20 30 BCEDLO Cc1ncoc1C[NH+]1CCN(CC#N)CC1 ZINC000893993941 583267959 /nfs/dbraw/zinc/26/79/59/583267959.db2.gz WJCHZBMAGFZBPY-UHFFFAOYSA-N 1 2 220.276 0.624 20 30 BCEDLO C#CC[C@H]1NC(=O)N([C@H](C)c2[nH+]ccn2C)C1=O ZINC000853089495 588719520 /nfs/dbraw/zinc/71/95/20/588719520.db2.gz UTYUIBRWDUBRSW-RKDXNWHRSA-N 1 2 246.270 0.425 20 30 BCEDLO CNC(=S)NN=Cc1c[nH+]c2n1CCC2 ZINC000853257256 588729788 /nfs/dbraw/zinc/72/97/88/588729788.db2.gz RYOZUWSLTLCIPM-UHFFFAOYSA-N 1 2 223.305 0.257 20 30 BCEDLO Cc1[nH+]cc(C=N[N-]c2[nH+]ccn2C)n1C ZINC000853340286 588734926 /nfs/dbraw/zinc/73/49/26/588734926.db2.gz SAKZFGRCNFFFEZ-UHFFFAOYSA-N 1 2 218.264 0.908 20 30 BCEDLO Cc1[nH]c(CN=Nc2cnnn2C)[nH+]c1C ZINC000853352385 588737039 /nfs/dbraw/zinc/73/70/39/588737039.db2.gz RNKJCUMKFMRRDE-UHFFFAOYSA-N 1 2 219.252 0.601 20 30 BCEDLO CNC(=S)N(C)N=Cc1c[nH+]c2n1CCC2 ZINC000853357410 588737810 /nfs/dbraw/zinc/73/78/10/588737810.db2.gz SYEWYVKTVXRMMT-UHFFFAOYSA-N 1 2 237.332 0.599 20 30 BCEDLO Cc1nnc(N=NC(C)c2[nH]cc[nH+]2)n1C ZINC000853431594 588741885 /nfs/dbraw/zinc/74/18/85/588741885.db2.gz CXFHSQFQDYTGLE-UHFFFAOYSA-N 1 2 219.252 0.683 20 30 BCEDLO Cc1nnc(N=NCc2c[nH+]cn2C)n1C ZINC000853432850 588742132 /nfs/dbraw/zinc/74/21/32/588742132.db2.gz LZIHRWIFWORNCP-UHFFFAOYSA-N 1 2 219.252 0.303 20 30 BCEDLO CON1CCN(c2cc(C)[nH+]cc2C#N)CC1 ZINC000853672067 588754640 /nfs/dbraw/zinc/75/46/40/588754640.db2.gz ULYNQSBNBOZRFC-UHFFFAOYSA-N 1 2 232.287 0.945 20 30 BCEDLO C#C[C@@H](CC)NC(=O)N1CCn2c[nH+]cc2C1 ZINC000854077756 588773764 /nfs/dbraw/zinc/77/37/64/588773764.db2.gz AYGMVAPSJJOUDM-JTQLQIEISA-N 1 2 232.287 0.820 20 30 BCEDLO C#CC1(O)CN(C(=O)c2c(C)cc(C)[nH+]c2C)C1 ZINC000890527932 582467670 /nfs/dbraw/zinc/46/76/70/582467670.db2.gz REGPWOUKJJGBOF-UHFFFAOYSA-N 1 2 244.294 0.827 20 30 BCEDLO C#CC(=O)NCc1ccc[nH+]c1N1CCCC1 ZINC000855341045 588828626 /nfs/dbraw/zinc/82/86/26/588828626.db2.gz XYRXKFNTAGCCSU-UHFFFAOYSA-N 1 2 229.283 0.931 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)COC1CC1 ZINC000890884885 582586441 /nfs/dbraw/zinc/58/64/41/582586441.db2.gz AGAZUGJGXXRPPT-NSHDSACASA-N 1 2 225.292 0.125 20 30 BCEDLO C#CCNC(=O)NCC[N@H+]1C[C@H](C)OC[C@H]1C ZINC000849226542 582844125 /nfs/dbraw/zinc/84/41/25/582844125.db2.gz UTMKWQOAXBEDEO-MNOVXSKESA-N 1 2 239.319 0.028 20 30 BCEDLO C#CCNC(=O)NCC[N@@H+]1C[C@H](C)OC[C@H]1C ZINC000849226542 582844129 /nfs/dbraw/zinc/84/41/29/582844129.db2.gz UTMKWQOAXBEDEO-MNOVXSKESA-N 1 2 239.319 0.028 20 30 BCEDLO C=CCCONC(=O)CCc1[nH]cc[nH+]1 ZINC000856035123 588857619 /nfs/dbraw/zinc/85/76/19/588857619.db2.gz VGTIXRDCSUZHJE-UHFFFAOYSA-N 1 2 209.249 0.966 20 30 BCEDLO CNc1cc(NC2CCN(CC#N)CC2)nc[nH+]1 ZINC000892402880 582876672 /nfs/dbraw/zinc/87/66/72/582876672.db2.gz FWAHRQIKSYNGSE-UHFFFAOYSA-N 1 2 246.318 0.918 20 30 BCEDLO CNc1cc(NC2CCN(CC#N)CC2)[nH+]cn1 ZINC000892402880 582876674 /nfs/dbraw/zinc/87/66/74/582876674.db2.gz FWAHRQIKSYNGSE-UHFFFAOYSA-N 1 2 246.318 0.918 20 30 BCEDLO C#CCO[C@@H](C)C(=O)N[C@@H](C)c1[nH+]ccn1C ZINC000856282665 588867261 /nfs/dbraw/zinc/86/72/61/588867261.db2.gz YJGIMPIQWYLBOR-UWVGGRQHSA-N 1 2 235.287 0.636 20 30 BCEDLO C#CCC[C@@H](O)CNc1cc(N(C)C)nc[nH+]1 ZINC000893673326 583193438 /nfs/dbraw/zinc/19/34/38/583193438.db2.gz IBIZWOOXNPYPEL-SNVBAGLBSA-N 1 2 234.303 0.729 20 30 BCEDLO C#CCC[C@@H](O)CNc1cc(N(C)C)[nH+]cn1 ZINC000893673326 583193440 /nfs/dbraw/zinc/19/34/40/583193440.db2.gz IBIZWOOXNPYPEL-SNVBAGLBSA-N 1 2 234.303 0.729 20 30 BCEDLO Cc1cc[nH+]c(N)c1CN1CCO[C@H](C#N)C1 ZINC000894005927 583273680 /nfs/dbraw/zinc/27/36/80/583273680.db2.gz ODHWXPOXYWJZJH-SNVBAGLBSA-N 1 2 232.287 0.697 20 30 BCEDLO C[C@@H](C#N)CNC(=O)NCc1cn(C)c[nH+]1 ZINC000894108424 583307842 /nfs/dbraw/zinc/30/78/42/583307842.db2.gz CNMJYUUAZKYQEE-QMMMGPOBSA-N 1 2 221.264 0.379 20 30 BCEDLO C#CC[C@H]([NH2+]CCC[C@@H]1CCO1)C(=O)OC ZINC000877583358 583337594 /nfs/dbraw/zinc/33/75/94/583337594.db2.gz PLHPWXPNAJUGEJ-MNOVXSKESA-N 1 2 225.288 0.710 20 30 BCEDLO C#CC[C@@H]([NH2+]C1CCC(C)(O)CC1)C(=O)OC ZINC000894858846 583532957 /nfs/dbraw/zinc/53/29/57/583532957.db2.gz OTQHVJCUYGPKRK-QWKFWESOSA-N 1 2 239.315 0.835 20 30 BCEDLO C#CCC1(O)CC[NH+]([C@H]2CCOC2=O)CC1 ZINC000880479544 583542215 /nfs/dbraw/zinc/54/22/15/583542215.db2.gz RJUNEORLVTVVOU-JTQLQIEISA-N 1 2 223.272 0.152 20 30 BCEDLO N#CCC(=O)N1CC[NH+](Cc2ccoc2)CC1 ZINC000895066011 583578078 /nfs/dbraw/zinc/57/80/78/583578078.db2.gz NACSFJYYCMNFGF-UHFFFAOYSA-N 1 2 233.271 0.837 20 30 BCEDLO Cc1c[nH]c(C[NH2+][C@@H]2CCCN(O)C2=O)n1 ZINC000895157205 583607975 /nfs/dbraw/zinc/60/79/75/583607975.db2.gz NBGIAAHBSGZSCG-MRVPVSSYSA-N 1 2 224.264 0.188 20 30 BCEDLO Cc1cc(C[NH2+][C@@H]2CCCN(O)C2=O)no1 ZINC000895159710 583608896 /nfs/dbraw/zinc/60/88/96/583608896.db2.gz XRQZPRBGMAQAAA-SECBINFHSA-N 1 2 225.248 0.453 20 30 BCEDLO CCn1ccnc1C[NH2+][C@@H]1CCCN(O)C1=O ZINC000895167553 583611742 /nfs/dbraw/zinc/61/17/42/583611742.db2.gz YFFUGDYVUWQPFO-SECBINFHSA-N 1 2 238.291 0.373 20 30 BCEDLO C=CCONC(=O)NCC[N@@H+]1CCO[C@H](C)C1 ZINC000895249453 583632324 /nfs/dbraw/zinc/63/23/24/583632324.db2.gz SYKOKTGNTYLTGH-SNVBAGLBSA-N 1 2 243.307 0.124 20 30 BCEDLO C=CCONC(=O)NCC[N@H+]1CCO[C@H](C)C1 ZINC000895249453 583632325 /nfs/dbraw/zinc/63/23/25/583632325.db2.gz SYKOKTGNTYLTGH-SNVBAGLBSA-N 1 2 243.307 0.124 20 30 BCEDLO COc1ncnc(N)c1C=[NH+]Nc1cncnc1 ZINC000794975993 583633957 /nfs/dbraw/zinc/63/39/57/583633957.db2.gz BVWQIAQPPUHRRE-UHFFFAOYSA-N 1 2 245.246 0.303 20 30 BCEDLO C#CC1(O)CC[NH+](Cc2nn(CC)nc2C)CC1 ZINC000895384075 583662955 /nfs/dbraw/zinc/66/29/55/583662955.db2.gz IILPZEXBGMGYAJ-UHFFFAOYSA-N 1 2 248.330 0.567 20 30 BCEDLO O=C(C#CC1CC1)N[C@H]1CCn2c[nH+]cc2C1 ZINC000857941935 588924346 /nfs/dbraw/zinc/92/43/46/588924346.db2.gz QENDJNUUJNCUDH-NSHDSACASA-N 1 2 229.283 0.728 20 30 BCEDLO Cn1c[nH+]c(CNC(=O)N[C@@H]2CC[C@H](C#N)C2)c1 ZINC000895455253 583678336 /nfs/dbraw/zinc/67/83/36/583678336.db2.gz XGSJKZILJWTUKO-VHSXEESVSA-N 1 2 247.302 0.912 20 30 BCEDLO COC(=O)[C@@H]([NH2+]C[C@@H](C)CCC#N)[C@@H](C)O ZINC000895744140 583715991 /nfs/dbraw/zinc/71/59/91/583715991.db2.gz WCLQWKKNOAWEQB-AEJSXWLSSA-N 1 2 228.292 0.438 20 30 BCEDLO CC(C)(C)[N@@H+]1CC[C@@H]1C(=O)n1ncc(C#N)c1N ZINC000895883703 583738336 /nfs/dbraw/zinc/73/83/36/583738336.db2.gz FOLODSUHNYQAOX-SECBINFHSA-N 1 2 247.302 0.850 20 30 BCEDLO CC(C)(C)[N@H+]1CC[C@@H]1C(=O)n1ncc(C#N)c1N ZINC000895883703 583738339 /nfs/dbraw/zinc/73/83/39/583738339.db2.gz FOLODSUHNYQAOX-SECBINFHSA-N 1 2 247.302 0.850 20 30 BCEDLO C#CCSCC(=O)N1CC[NH+](C2CC2)CC1 ZINC000895940180 583750089 /nfs/dbraw/zinc/75/00/89/583750089.db2.gz JAGDURTTYILVGU-UHFFFAOYSA-N 1 2 238.356 0.659 20 30 BCEDLO C=C[C@@](C)(O)CC(=O)N[C@@H]1CCn2c[nH+]cc21 ZINC000857979181 588927332 /nfs/dbraw/zinc/92/73/32/588927332.db2.gz NXGBOIYRCUFYKU-BXKDBHETSA-N 1 2 235.287 0.771 20 30 BCEDLO N#Cc1c[nH]c(C(=O)N[C@@H]2CCn3c[nH+]cc32)c1 ZINC000857982513 588928304 /nfs/dbraw/zinc/92/83/04/588928304.db2.gz JRZJGPFQMNDLHV-SECBINFHSA-N 1 2 241.254 0.958 20 30 BCEDLO C=C[C@](C)(O)Cc1nc(Cc2c[nH+]cn2C)no1 ZINC000896164873 583776755 /nfs/dbraw/zinc/77/67/55/583776755.db2.gz JTEQKYRFKMVAHS-LBPRGKRZSA-N 1 2 248.286 0.873 20 30 BCEDLO C[C@@]1(C#N)CN(c2cc[nH+]cc2CO)CCO1 ZINC000896863224 583842029 /nfs/dbraw/zinc/84/20/29/583842029.db2.gz SPTYVCWADUNEMK-GFCCVEGCSA-N 1 2 233.271 0.693 20 30 BCEDLO Cc1cc(N)nc(N2CCO[C@@](C)(C#N)C2)[nH+]1 ZINC000896863473 583842092 /nfs/dbraw/zinc/84/20/92/583842092.db2.gz ZWTFGHKEWHCXRI-NSHDSACASA-N 1 2 233.275 0.486 20 30 BCEDLO CONC(=O)C[NH2+][C@H]1CCC[C@@H](C#N)C1 ZINC000896926690 583860039 /nfs/dbraw/zinc/86/00/39/583860039.db2.gz KQCZOCBRFPGANK-BDAKNGLRSA-N 1 2 211.265 0.336 20 30 BCEDLO C=C[C@@](C)(O)CC(=O)NCc1[nH]c(C)c(C)[nH+]1 ZINC000896911269 583853370 /nfs/dbraw/zinc/85/33/70/583853370.db2.gz PKXKHEWBFOWMNU-GFCCVEGCSA-N 1 2 237.303 0.970 20 30 BCEDLO C=C[C@H](C)ONC(=O)/C=C/C[NH+]1CCOCC1 ZINC000869154747 583857207 /nfs/dbraw/zinc/85/72/07/583857207.db2.gz XRBAOAZNZQUZLE-ZWNMCFTASA-N 1 2 240.303 0.497 20 30 BCEDLO C#CCCCCCC[NH2+]CC(=O)NOC ZINC000896924578 583857332 /nfs/dbraw/zinc/85/73/32/583857332.db2.gz NMEPLCZGAYQXHP-UHFFFAOYSA-N 1 2 212.293 0.837 20 30 BCEDLO C=CC[C@@H](C)[C@@H](C)[NH2+]CC(=O)NOC ZINC000896925992 583857998 /nfs/dbraw/zinc/85/79/98/583857998.db2.gz CQHFEBAIGWPKSL-RKDXNWHRSA-N 1 2 200.282 0.854 20 30 BCEDLO CONC(=O)C[NH2+][C@@H]1CCC[C@@H](C#N)C1 ZINC000896926693 583859923 /nfs/dbraw/zinc/85/99/23/583859923.db2.gz KQCZOCBRFPGANK-RKDXNWHRSA-N 1 2 211.265 0.336 20 30 BCEDLO Cc1cc(N[C@@H]2CC[C@@H](O)[C@@H](O)C2)c(C#N)c[nH+]1 ZINC000896971530 583866324 /nfs/dbraw/zinc/86/63/24/583866324.db2.gz SBNAHOGDTITVPA-RTXFEEFZSA-N 1 2 247.298 0.370 20 30 BCEDLO C#CCN(CC#N)Cc1[nH]c(C)c(C)[nH+]1 ZINC000897164343 583887961 /nfs/dbraw/zinc/88/79/61/583887961.db2.gz QBIKUJCUSGIYFR-UHFFFAOYSA-N 1 2 202.261 0.985 20 30 BCEDLO CC#CC[N@@H+](C)Cc1cncnc1OC ZINC000897168801 583888461 /nfs/dbraw/zinc/88/84/61/583888461.db2.gz GQHNWQMNIOFONF-UHFFFAOYSA-N 1 2 205.261 0.940 20 30 BCEDLO CC#CC[N@H+](C)Cc1cncnc1OC ZINC000897168801 583888462 /nfs/dbraw/zinc/88/84/62/583888462.db2.gz GQHNWQMNIOFONF-UHFFFAOYSA-N 1 2 205.261 0.940 20 30 BCEDLO CCCCCNC(=O)[C@@H](C)O[NH+]=C(N)CCO ZINC000121310962 583914406 /nfs/dbraw/zinc/91/44/06/583914406.db2.gz YTHLAIIVPFFZGQ-SECBINFHSA-N 1 2 245.323 0.353 20 30 BCEDLO C#CC1(O)CN(c2[nH+]c(C)nc3[nH]ccc32)C1 ZINC000897341851 583925881 /nfs/dbraw/zinc/92/58/81/583925881.db2.gz MOYMWTQZWSMSEU-UHFFFAOYSA-N 1 2 228.255 0.451 20 30 BCEDLO C#CC1(O)CN(c2cc[nH+]c(CC)n2)C1 ZINC000897343476 583926435 /nfs/dbraw/zinc/92/64/35/583926435.db2.gz SXSGQEPABMGEEN-UHFFFAOYSA-N 1 2 203.245 0.223 20 30 BCEDLO C[N@@H+]1CC[C@@H](C(=O)Nc2nc(C#N)c(C#N)[nH]2)C1 ZINC000729522044 584017310 /nfs/dbraw/zinc/01/73/10/584017310.db2.gz GHSICTJLMFWDHY-SSDOTTSWSA-N 1 2 244.258 0.043 20 30 BCEDLO C[N@H+]1CC[C@@H](C(=O)Nc2nc(C#N)c(C#N)[nH]2)C1 ZINC000729522044 584017311 /nfs/dbraw/zinc/01/73/11/584017311.db2.gz GHSICTJLMFWDHY-SSDOTTSWSA-N 1 2 244.258 0.043 20 30 BCEDLO Cc1c[nH]c(CN2CCO[C@@](C)(C#N)C2)[nH+]1 ZINC000897586356 584021850 /nfs/dbraw/zinc/02/18/50/584021850.db2.gz MGTHQLLNVBCSQK-NSHDSACASA-N 1 2 220.276 0.833 20 30 BCEDLO C[C@@H]1C[N@H+](Cc2nc(C#N)cs2)C[C@H]1O ZINC000897679210 584036927 /nfs/dbraw/zinc/03/69/27/584036927.db2.gz IPNWTNWNGRCOSG-VXNVDRBHSA-N 1 2 223.301 0.827 20 30 BCEDLO C[C@@H]1C[N@@H+](Cc2nc(C#N)cs2)C[C@H]1O ZINC000897679210 584036929 /nfs/dbraw/zinc/03/69/29/584036929.db2.gz IPNWTNWNGRCOSG-VXNVDRBHSA-N 1 2 223.301 0.827 20 30 BCEDLO C#CC1(O)C[NH+](CC(C)(C)CCC#N)C1 ZINC000898144127 584086169 /nfs/dbraw/zinc/08/61/69/584086169.db2.gz OVWLVYJXBJMYOT-UHFFFAOYSA-N 1 2 206.289 0.996 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NCc1cc(C)on1 ZINC000730098771 584123788 /nfs/dbraw/zinc/12/37/88/584123788.db2.gz QFAYVJWBQLNPMS-LBPRGKRZSA-N 1 2 247.298 0.697 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NCc1cc(C)on1 ZINC000730098771 584123790 /nfs/dbraw/zinc/12/37/90/584123790.db2.gz QFAYVJWBQLNPMS-LBPRGKRZSA-N 1 2 247.298 0.697 20 30 BCEDLO C[C@H](C#N)C(=O)N[C@H]1CCC[N@H+](CCF)C1 ZINC000898494303 584139716 /nfs/dbraw/zinc/13/97/16/584139716.db2.gz KAIMVNFBGZYYSU-ZJUUUORDSA-N 1 2 227.283 0.696 20 30 BCEDLO C[C@H](C#N)C(=O)N[C@H]1CCC[N@@H+](CCF)C1 ZINC000898494303 584139718 /nfs/dbraw/zinc/13/97/18/584139718.db2.gz KAIMVNFBGZYYSU-ZJUUUORDSA-N 1 2 227.283 0.696 20 30 BCEDLO C#CC[C@@H]1CCN(C(=O)NCc2cn(C)c[nH+]2)C1 ZINC000898616003 584147028 /nfs/dbraw/zinc/14/70/28/584147028.db2.gz TUYGQSVJUIERJX-LLVKDONJSA-N 1 2 246.314 0.975 20 30 BCEDLO C=CC[C@H](CO)NC(=O)NCc1cn(C)c[nH+]1 ZINC000898623109 584147835 /nfs/dbraw/zinc/14/78/35/584147835.db2.gz ZUMLVDCGWXQSEJ-SECBINFHSA-N 1 2 238.291 0.156 20 30 BCEDLO C=C1CN(C(=O)C(C)(C)[NH+]2CCOCC2)C1 ZINC000898701522 584150634 /nfs/dbraw/zinc/15/06/34/584150634.db2.gz OWHUKAUFWFTKEL-UHFFFAOYSA-N 1 2 224.304 0.496 20 30 BCEDLO C#CCSCC(=O)N[C@@H]1CCn2c[nH+]cc21 ZINC000898811102 584160149 /nfs/dbraw/zinc/16/01/49/584160149.db2.gz QZZJNXGYJLLTKW-SECBINFHSA-N 1 2 235.312 0.811 20 30 BCEDLO C=CC[N@@H+](CCOC)Cc1cn(CC)nn1 ZINC000899418059 584211713 /nfs/dbraw/zinc/21/17/13/584211713.db2.gz PWNHWWRBZNYYGC-UHFFFAOYSA-N 1 2 224.308 0.932 20 30 BCEDLO C=CC[N@H+](CCOC)Cc1cn(CC)nn1 ZINC000899418059 584211715 /nfs/dbraw/zinc/21/17/15/584211715.db2.gz PWNHWWRBZNYYGC-UHFFFAOYSA-N 1 2 224.308 0.932 20 30 BCEDLO C=C1C[NH+](C[C@@H](O)CO[C@@H](C)COC)C1 ZINC000899900435 584249201 /nfs/dbraw/zinc/24/92/01/584249201.db2.gz QIOKIQNPTOLLCU-WDEREUQCSA-N 1 2 215.293 0.271 20 30 BCEDLO C=C1C[NH+](C[C@H](O)CO[C@@H](C)COC)C1 ZINC000899900434 584249677 /nfs/dbraw/zinc/24/96/77/584249677.db2.gz QIOKIQNPTOLLCU-QWRGUYRKSA-N 1 2 215.293 0.271 20 30 BCEDLO C=C1C[NH+](C[C@H](O)C[C@@](C)(O)C2CC2)C1 ZINC000899900289 584249811 /nfs/dbraw/zinc/24/98/11/584249811.db2.gz NWSPOLUNOFVSCA-VXGBXAGGSA-N 1 2 211.305 0.770 20 30 BCEDLO C[C@H](C#N)CN(C)C(=O)Cc1c[nH+]c[nH]1 ZINC000900329758 584295185 /nfs/dbraw/zinc/29/51/85/584295185.db2.gz VUKBFWHIBXMFBK-MRVPVSSYSA-N 1 2 206.249 0.570 20 30 BCEDLO CC#CC[NH2+]Cc1cn(C/C=C(/C)COC)nn1 ZINC000900641758 584331717 /nfs/dbraw/zinc/33/17/17/584331717.db2.gz BYCRVVJCQCYUJH-SDQBBNPISA-N 1 2 248.330 0.984 20 30 BCEDLO C[C@H](C#N)CNC(=O)CNc1cccc[nH+]1 ZINC000900648466 584335321 /nfs/dbraw/zinc/33/53/21/584335321.db2.gz HLTJTQMOWHYGFF-SECBINFHSA-N 1 2 218.260 0.769 20 30 BCEDLO C[C@H](NC(=O)C#CC1CC1)[C@H]1CN(C)CC[N@@H+]1C ZINC000900809874 584355534 /nfs/dbraw/zinc/35/55/34/584355534.db2.gz FBFFLVPCGGOTAT-WCQYABFASA-N 1 2 249.358 0.150 20 30 BCEDLO C[C@H](NC(=O)C#CC1CC1)[C@H]1CN(C)CC[N@H+]1C ZINC000900809874 584355535 /nfs/dbraw/zinc/35/55/35/584355535.db2.gz FBFFLVPCGGOTAT-WCQYABFASA-N 1 2 249.358 0.150 20 30 BCEDLO C=C(C)COCCNC(=O)Cc1c[nH]c[nH+]1 ZINC000901080398 584381858 /nfs/dbraw/zinc/38/18/58/584381858.db2.gz CUPHNKCUYJNRRU-UHFFFAOYSA-N 1 2 223.276 0.661 20 30 BCEDLO C=C(C)COCCNC(=O)Cc1c[nH+]c[nH]1 ZINC000901080398 584381860 /nfs/dbraw/zinc/38/18/60/584381860.db2.gz CUPHNKCUYJNRRU-UHFFFAOYSA-N 1 2 223.276 0.661 20 30 BCEDLO CC(=[NH+]N[C@H]1CCSC1)c1c[nH]c(N)n1 ZINC000901238297 584405893 /nfs/dbraw/zinc/40/58/93/584405893.db2.gz BBXYTVIPRVQRAZ-ZETCQYMHSA-N 1 2 225.321 0.811 20 30 BCEDLO C=CC[C@H]([NH2+]CCO[C@H]1CCOC1)C(=O)OC ZINC000901615866 584469945 /nfs/dbraw/zinc/46/99/45/584469945.db2.gz JLZHLASMPDWXLJ-QWRGUYRKSA-N 1 2 243.303 0.499 20 30 BCEDLO C=CC[C@H](NCc1cn(C)c[nH+]1)C(=O)OC ZINC000901682528 584480588 /nfs/dbraw/zinc/48/05/88/584480588.db2.gz FFVBWSGPDYWTIC-JTQLQIEISA-N 1 2 223.276 0.627 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)CN1CC[C@H](CCOC)C1=O ZINC000902243189 584545689 /nfs/dbraw/zinc/54/56/89/584545689.db2.gz JZXAHXGPVZHIQI-NWDGAFQWSA-N 1 2 238.331 0.782 20 30 BCEDLO C#C[C@H](C)[N@H+](C)CN1CC[C@H](CCOC)C1=O ZINC000902243189 584545690 /nfs/dbraw/zinc/54/56/90/584545690.db2.gz JZXAHXGPVZHIQI-NWDGAFQWSA-N 1 2 238.331 0.782 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCC[C@H](F)C1 ZINC000903001191 584715806 /nfs/dbraw/zinc/71/58/06/584715806.db2.gz MIGPKMFHJJTWCU-VIFPVBQESA-N 1 2 200.257 0.723 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCC[C@H](F)C1 ZINC000903001191 584715808 /nfs/dbraw/zinc/71/58/08/584715808.db2.gz MIGPKMFHJJTWCU-VIFPVBQESA-N 1 2 200.257 0.723 20 30 BCEDLO N#CCCNC(=O)C[N@H+]1CCC[C@H](F)C1 ZINC000903001700 584716035 /nfs/dbraw/zinc/71/60/35/584716035.db2.gz PSPFIAQUUXLIHA-VIFPVBQESA-N 1 2 213.256 0.450 20 30 BCEDLO N#CCCNC(=O)C[N@@H+]1CCC[C@H](F)C1 ZINC000903001700 584716037 /nfs/dbraw/zinc/71/60/37/584716037.db2.gz PSPFIAQUUXLIHA-VIFPVBQESA-N 1 2 213.256 0.450 20 30 BCEDLO N#CCCN1CC[NH+](Cc2ccc(N)nn2)CC1 ZINC000904385381 584877928 /nfs/dbraw/zinc/87/79/28/584877928.db2.gz XBHNWZQOLJKMCE-UHFFFAOYSA-N 1 2 246.318 0.090 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NCc1nc(C)no1 ZINC000730279726 584899045 /nfs/dbraw/zinc/89/90/45/584899045.db2.gz RTDGHLGXOBIYPK-JTQLQIEISA-N 1 2 248.286 0.092 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NCc1nc(C)no1 ZINC000730279726 584899047 /nfs/dbraw/zinc/89/90/47/584899047.db2.gz RTDGHLGXOBIYPK-JTQLQIEISA-N 1 2 248.286 0.092 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)Nc1ccncc1C ZINC000730593489 584913031 /nfs/dbraw/zinc/91/30/31/584913031.db2.gz PZFCJTICHSJNGH-ZDUSSCGKSA-N 1 2 243.310 0.848 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1ccncc1C ZINC000730593489 584913032 /nfs/dbraw/zinc/91/30/32/584913032.db2.gz PZFCJTICHSJNGH-ZDUSSCGKSA-N 1 2 243.310 0.848 20 30 BCEDLO Cc1ccc(N=NCc2[nH]cc[nH+]2)nn1 ZINC000731153631 584922847 /nfs/dbraw/zinc/92/28/47/584922847.db2.gz WANRCZRKYVGGNV-UHFFFAOYSA-N 1 2 202.221 0.954 20 30 BCEDLO C[C@H](CC#N)[NH2+]CC(=O)NCc1ccccn1 ZINC000731484426 584926625 /nfs/dbraw/zinc/92/66/25/584926625.db2.gz LKEQSTJCWVOTOT-SNVBAGLBSA-N 1 2 232.287 0.590 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@@H](O)C(C)(C)C)CC1 ZINC000765043907 584933691 /nfs/dbraw/zinc/93/36/91/584933691.db2.gz SBKRXVALSPNCDB-LLVKDONJSA-N 1 2 238.331 0.171 20 30 BCEDLO C#CCCNC(=O)NCC[N@@H+]1CCO[C@@H](C)C1 ZINC000733644553 584951572 /nfs/dbraw/zinc/95/15/72/584951572.db2.gz BITRLOLBGYVQRB-NSHDSACASA-N 1 2 239.319 0.030 20 30 BCEDLO C#CCCNC(=O)NCC[N@H+]1CCO[C@@H](C)C1 ZINC000733644553 584951573 /nfs/dbraw/zinc/95/15/73/584951573.db2.gz BITRLOLBGYVQRB-NSHDSACASA-N 1 2 239.319 0.030 20 30 BCEDLO C#Cc1ccc(C(=O)NCc2[nH]cc[nH+]2)cn1 ZINC000733955302 584955386 /nfs/dbraw/zinc/95/53/86/584955386.db2.gz FZFTYRFPBNDMGB-UHFFFAOYSA-N 1 2 226.239 0.716 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NCc1noc(C)n1 ZINC000736092593 584989341 /nfs/dbraw/zinc/98/93/41/584989341.db2.gz RPMACAVKSFGWJE-JTQLQIEISA-N 1 2 248.286 0.092 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NCc1noc(C)n1 ZINC000736092593 584989342 /nfs/dbraw/zinc/98/93/42/584989342.db2.gz RPMACAVKSFGWJE-JTQLQIEISA-N 1 2 248.286 0.092 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)c2ccnn2CC)CC1 ZINC000772921837 585018739 /nfs/dbraw/zinc/01/87/39/585018739.db2.gz ADQLEHKEYWVJOM-UHFFFAOYSA-N 1 2 246.314 0.294 20 30 BCEDLO O=C(C#CC1CC1)OCC[N@H+]1C[C@H]2CC[C@@H](C1)O2 ZINC000838366535 585054592 /nfs/dbraw/zinc/05/45/92/585054592.db2.gz GHVVTIKFPGGYLJ-BETUJISGSA-N 1 2 249.310 0.806 20 30 BCEDLO O=C(C#CC1CC1)OCC[N@@H+]1C[C@H]2CC[C@@H](C1)O2 ZINC000838366535 585054593 /nfs/dbraw/zinc/05/45/93/585054593.db2.gz GHVVTIKFPGGYLJ-BETUJISGSA-N 1 2 249.310 0.806 20 30 BCEDLO C#C[C@H]([NH2+]Cc1cnn(CC)n1)[C@H]1CCCO1 ZINC000839014354 585087333 /nfs/dbraw/zinc/08/73/33/585087333.db2.gz BOLGISSMLGIBSD-NWDGAFQWSA-N 1 2 234.303 0.568 20 30 BCEDLO C#CC[C@@H]([NH2+][C@@H]1CCSC1)C(=O)OC ZINC000839167797 585095618 /nfs/dbraw/zinc/09/56/18/585095618.db2.gz GMWOQRQXIYIPIH-RKDXNWHRSA-N 1 2 213.302 0.646 20 30 BCEDLO C#CC[C@H]([NH2+][C@H]1CCSC1)C(=O)OC ZINC000839167796 585095671 /nfs/dbraw/zinc/09/56/71/585095671.db2.gz GMWOQRQXIYIPIH-IUCAKERBSA-N 1 2 213.302 0.646 20 30 BCEDLO C#CC[C@H]([NH2+]C[C@@H](C)COC)C(=O)OC ZINC000839168209 585095720 /nfs/dbraw/zinc/09/57/20/585095720.db2.gz IWIGEDFOSDCAGD-ZJUUUORDSA-N 1 2 213.277 0.423 20 30 BCEDLO C#CC[C@H]([NH2+][C@@H](CC)COC)C(=O)OC ZINC000839168620 585095893 /nfs/dbraw/zinc/09/58/93/585095893.db2.gz MIKKGLHEYAELKM-UWVGGRQHSA-N 1 2 213.277 0.566 20 30 BCEDLO C#CC[C@H]([NH2+][C@@H](C)C[C@H]1CCOC1)C(=O)OC ZINC000839169613 585095965 /nfs/dbraw/zinc/09/59/65/585095965.db2.gz UHIJGFXMVJPJLX-TUAOUCFPSA-N 1 2 239.315 0.956 20 30 BCEDLO C#CCSCCNC(=O)c1c[nH+]c(C)[nH]1 ZINC000740148650 585096277 /nfs/dbraw/zinc/09/62/77/585096277.db2.gz IVNATBDFWUZNOJ-UHFFFAOYSA-N 1 2 223.301 0.814 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1Cc1ccn(C)c(=O)c1 ZINC000839196881 585098759 /nfs/dbraw/zinc/09/87/59/585098759.db2.gz UTDYOEXOWPIUJE-GFCCVEGCSA-N 1 2 232.283 0.219 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1Cc1ccn(C)c(=O)c1 ZINC000839196881 585098760 /nfs/dbraw/zinc/09/87/60/585098760.db2.gz UTDYOEXOWPIUJE-GFCCVEGCSA-N 1 2 232.283 0.219 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CCCc1cnn(C)c1 ZINC000839196316 585098986 /nfs/dbraw/zinc/09/89/86/585098986.db2.gz CKDLDTUJODXNPS-ZDUSSCGKSA-N 1 2 233.315 0.687 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CCCc1cnn(C)c1 ZINC000839196316 585098987 /nfs/dbraw/zinc/09/89/87/585098987.db2.gz CKDLDTUJODXNPS-ZDUSSCGKSA-N 1 2 233.315 0.687 20 30 BCEDLO CCOC(=O)[C@H]1C[N@@H+]([C@@H](C)CCC#N)CCO1 ZINC000839494828 585105270 /nfs/dbraw/zinc/10/52/70/585105270.db2.gz NXXHRYPZPPNBMA-WDEREUQCSA-N 1 2 240.303 0.943 20 30 BCEDLO CCOC(=O)[C@H]1C[N@H+]([C@@H](C)CCC#N)CCO1 ZINC000839494828 585105271 /nfs/dbraw/zinc/10/52/71/585105271.db2.gz NXXHRYPZPPNBMA-WDEREUQCSA-N 1 2 240.303 0.943 20 30 BCEDLO C#CCCCNC(=O)NCc1[nH+]ccn1C ZINC000743693117 585138735 /nfs/dbraw/zinc/13/87/35/585138735.db2.gz CXPSFHJUIWWEQT-UHFFFAOYSA-N 1 2 220.276 0.633 20 30 BCEDLO COc1cc(C)nc(N=NCc2[nH+]ccn2C)n1 ZINC000747634733 585181596 /nfs/dbraw/zinc/18/15/96/585181596.db2.gz NXORRNMJTWMUHD-UHFFFAOYSA-N 1 2 246.274 0.973 20 30 BCEDLO C=CCOCC(=O)OCC[NH+]1CCOCC1 ZINC000747699853 585182448 /nfs/dbraw/zinc/18/24/48/585182448.db2.gz HCVZLKBETBTPGA-UHFFFAOYSA-N 1 2 229.276 0.064 20 30 BCEDLO CC[N@@H+]1CCO[C@@H](C(=O)OCCCC#N)C1 ZINC000748462761 585193146 /nfs/dbraw/zinc/19/31/46/585193146.db2.gz XVQJDCTXZJBVTP-SNVBAGLBSA-N 1 2 226.276 0.554 20 30 BCEDLO CC[N@H+]1CCO[C@@H](C(=O)OCCCC#N)C1 ZINC000748462761 585193147 /nfs/dbraw/zinc/19/31/47/585193147.db2.gz XVQJDCTXZJBVTP-SNVBAGLBSA-N 1 2 226.276 0.554 20 30 BCEDLO C#CCCCNC(=O)[C@@H]1CCn2c[nH+]cc2C1 ZINC000750890011 585221116 /nfs/dbraw/zinc/22/11/16/585221116.db2.gz IWZUJCLFLJLDKJ-LLVKDONJSA-N 1 2 231.299 0.975 20 30 BCEDLO COCC#CCOC(=O)CCc1ccc(N)[nH+]c1 ZINC000751443860 585230552 /nfs/dbraw/zinc/23/05/52/585230552.db2.gz ZCNDQWAJANMXSZ-UHFFFAOYSA-N 1 2 248.282 0.789 20 30 BCEDLO CC(C)S(=O)(=O)NN=C1C[N@H+](C)C[C@H]1C ZINC000752164549 585243188 /nfs/dbraw/zinc/24/31/88/585243188.db2.gz JMADNRIUQPZFSE-MRVPVSSYSA-N 1 2 233.337 0.252 20 30 BCEDLO CC(C)S(=O)(=O)NN=C1C[N@@H+](C)C[C@H]1C ZINC000752164549 585243189 /nfs/dbraw/zinc/24/31/89/585243189.db2.gz JMADNRIUQPZFSE-MRVPVSSYSA-N 1 2 233.337 0.252 20 30 BCEDLO C=C(C)[C@@H](CO)[NH+]1CCN(C(=O)OCC)CC1 ZINC000752854373 585250768 /nfs/dbraw/zinc/25/07/68/585250768.db2.gz IMBWRXINDZURHK-LLVKDONJSA-N 1 2 242.319 0.698 20 30 BCEDLO C[C@@H]1CC(=Nn2cnnc2)C[N@@H+]1C1CC1 ZINC000753968344 585273843 /nfs/dbraw/zinc/27/38/43/585273843.db2.gz VLXFGMYPXOEXTN-MRVPVSSYSA-N 1 2 205.265 0.739 20 30 BCEDLO C[C@@H]1CC(=Nn2cnnc2)C[N@H+]1C1CC1 ZINC000753968344 585273844 /nfs/dbraw/zinc/27/38/44/585273844.db2.gz VLXFGMYPXOEXTN-MRVPVSSYSA-N 1 2 205.265 0.739 20 30 BCEDLO C#CCC[NH2+][C@@H](C(=O)OCC)[C@H]1CCCOC1 ZINC000754262334 585281608 /nfs/dbraw/zinc/28/16/08/585281608.db2.gz NSDLRVFJEBOSKU-NWDGAFQWSA-N 1 2 239.315 0.958 20 30 BCEDLO C#C[C@@H](CC)NC(=O)[C@H]1CCc2[nH+]ccn2C1 ZINC000754366847 585283364 /nfs/dbraw/zinc/28/33/64/585283364.db2.gz MGIMDTDPLLXKJL-QWRGUYRKSA-N 1 2 231.299 0.974 20 30 BCEDLO Cn1c[nH+]cc1COC(=O)CSCC#N ZINC000754683997 585289411 /nfs/dbraw/zinc/28/94/11/585289411.db2.gz FOPXQBPFGXDQQA-UHFFFAOYSA-N 1 2 225.273 0.720 20 30 BCEDLO CCC1N=NC(=S)N1N=Cc1c[nH+]cn1C ZINC000755507799 585300870 /nfs/dbraw/zinc/30/08/70/585300870.db2.gz ILCPNNOVJGCIOP-UHFFFAOYSA-N 1 2 236.304 0.745 20 30 BCEDLO C=C[C@@H](C)NC(=O)NCC[N@@H+]1CCO[C@H](C)C1 ZINC000757194645 585329850 /nfs/dbraw/zinc/32/98/50/585329850.db2.gz CIWOBKVXMOLTNF-GHMZBOCLSA-N 1 2 241.335 0.581 20 30 BCEDLO C=C[C@@H](C)NC(=O)NCC[N@H+]1CCO[C@H](C)C1 ZINC000757194645 585329851 /nfs/dbraw/zinc/32/98/51/585329851.db2.gz CIWOBKVXMOLTNF-GHMZBOCLSA-N 1 2 241.335 0.581 20 30 BCEDLO C=C(Cl)C[NH2+]C1(CO)COC(C)(C)OC1 ZINC000839580378 585331008 /nfs/dbraw/zinc/33/10/08/585331008.db2.gz HCMKJNNOKALPQO-UHFFFAOYSA-N 1 2 235.711 0.843 20 30 BCEDLO COCC[N@H+](C)Cn1cccc(C#N)c1=O ZINC000758194507 585351464 /nfs/dbraw/zinc/35/14/64/585351464.db2.gz RRJLHHCWKIJJJX-UHFFFAOYSA-N 1 2 221.260 0.256 20 30 BCEDLO COCC[N@@H+](C)Cn1cccc(C#N)c1=O ZINC000758194507 585351465 /nfs/dbraw/zinc/35/14/65/585351465.db2.gz RRJLHHCWKIJJJX-UHFFFAOYSA-N 1 2 221.260 0.256 20 30 BCEDLO CO[C@H]1CCC[N@H+](Cn2cccc(C#N)c2=O)C1 ZINC000758220729 585352164 /nfs/dbraw/zinc/35/21/64/585352164.db2.gz SBJWYTFQZIZTIG-LBPRGKRZSA-N 1 2 247.298 0.788 20 30 BCEDLO CO[C@H]1CCC[N@@H+](Cn2cccc(C#N)c2=O)C1 ZINC000758220729 585352165 /nfs/dbraw/zinc/35/21/65/585352165.db2.gz SBJWYTFQZIZTIG-LBPRGKRZSA-N 1 2 247.298 0.788 20 30 BCEDLO C[N@H+](Cn1cccc(C#N)c1=O)[C@@H]1CCOC1 ZINC000758222443 585352168 /nfs/dbraw/zinc/35/21/68/585352168.db2.gz DYTUBGIKLRZQHQ-LLVKDONJSA-N 1 2 233.271 0.398 20 30 BCEDLO C[N@@H+](Cn1cccc(C#N)c1=O)[C@@H]1CCOC1 ZINC000758222443 585352169 /nfs/dbraw/zinc/35/21/69/585352169.db2.gz DYTUBGIKLRZQHQ-LLVKDONJSA-N 1 2 233.271 0.398 20 30 BCEDLO CO[C@H]1CC[N@H+](Cn2ccc(C)c(C#N)c2=O)C1 ZINC000758230444 585352506 /nfs/dbraw/zinc/35/25/06/585352506.db2.gz JEAPYHIDHCZMBQ-NSHDSACASA-N 1 2 247.298 0.707 20 30 BCEDLO CO[C@H]1CC[N@@H+](Cn2ccc(C)c(C#N)c2=O)C1 ZINC000758230444 585352507 /nfs/dbraw/zinc/35/25/07/585352507.db2.gz JEAPYHIDHCZMBQ-NSHDSACASA-N 1 2 247.298 0.707 20 30 BCEDLO C#CCCCC(=O)NC[C@H]1CN(C)CC[N@@H+]1C ZINC000760314605 585389928 /nfs/dbraw/zinc/38/99/28/585389928.db2.gz QOELUNNMVSFCSH-LBPRGKRZSA-N 1 2 237.347 0.152 20 30 BCEDLO C#CCCCC(=O)NC[C@H]1CN(C)CC[N@H+]1C ZINC000760314605 585389929 /nfs/dbraw/zinc/38/99/29/585389929.db2.gz QOELUNNMVSFCSH-LBPRGKRZSA-N 1 2 237.347 0.152 20 30 BCEDLO C#CCCO[NH+]=C(N)C(C)(C)NC(C)=O ZINC000760353319 585391190 /nfs/dbraw/zinc/39/11/90/585391190.db2.gz OLECUAUQYGYABV-UHFFFAOYSA-N 1 2 211.265 0.423 20 30 BCEDLO C#CCCCC(=O)Nc1cc[nH+]cc1O ZINC000760488629 585393171 /nfs/dbraw/zinc/39/31/71/585393171.db2.gz UEINGETTYRHPDC-UHFFFAOYSA-N 1 2 204.229 0.951 20 30 BCEDLO C#CCC[NH+]1CCN(C[C@@H](O)C2CC2)CC1 ZINC000760841314 585398881 /nfs/dbraw/zinc/39/88/81/585398881.db2.gz UMSDDLDYDXGRTO-CYBMUJFWSA-N 1 2 222.332 0.398 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@@H+]1CCN(C)[C@H](C)C1 ZINC000761074538 585405284 /nfs/dbraw/zinc/40/52/84/585405284.db2.gz XGBJGWNFDQQURN-MNOVXSKESA-N 1 2 225.336 0.313 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@H+]1CCN(C)[C@H](C)C1 ZINC000761074538 585405285 /nfs/dbraw/zinc/40/52/85/585405285.db2.gz XGBJGWNFDQQURN-MNOVXSKESA-N 1 2 225.336 0.313 20 30 BCEDLO C#CCNC(=O)[C@H](C)[NH+]1CC2(C1)CC(F)(F)C2 ZINC000761112901 585410317 /nfs/dbraw/zinc/41/03/17/585410317.db2.gz DBNPLCBPLKETJF-VIFPVBQESA-N 1 2 242.269 0.855 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[NH+]1CC2(C1)CC(F)(F)C2 ZINC000761112900 585410376 /nfs/dbraw/zinc/41/03/76/585410376.db2.gz DBNPLCBPLKETJF-SECBINFHSA-N 1 2 242.269 0.855 20 30 BCEDLO CC#CC(=O)NCc1ccnc(-n2cc[nH+]c2)c1 ZINC000764492891 585466809 /nfs/dbraw/zinc/46/68/09/585466809.db2.gz FGKRFRIXDSSDDH-UHFFFAOYSA-N 1 2 240.266 0.907 20 30 BCEDLO CC#CC(=O)N1CC[NH+](CCOC(C)C)CC1 ZINC000764587249 585468608 /nfs/dbraw/zinc/46/86/08/585468608.db2.gz OYPWYRVWHQHFTA-UHFFFAOYSA-N 1 2 238.331 0.579 20 30 BCEDLO Cc1cc(=O)[nH]c(N[NH+]=Cc2cccnc2N)n1 ZINC000764639284 585469812 /nfs/dbraw/zinc/46/98/12/585469812.db2.gz FNGJIDAQCBKHBK-UHFFFAOYSA-N 1 2 244.258 0.914 20 30 BCEDLO C[C@H]1C[N@@H+](C2CC2)CC1=NNS(C)(=O)=O ZINC000764699352 585471307 /nfs/dbraw/zinc/47/13/07/585471307.db2.gz FJUBLMALTSTZJT-ZETCQYMHSA-N 1 2 231.321 0.006 20 30 BCEDLO N#CCCNC(=O)C[N@@H+]1CCOC2(CCC2)C1 ZINC000766267449 585499255 /nfs/dbraw/zinc/49/92/55/585499255.db2.gz YJZTZNMLCCAFBL-UHFFFAOYSA-N 1 2 237.303 0.271 20 30 BCEDLO N#CCCNC(=O)C[N@H+]1CCOC2(CCC2)C1 ZINC000766267449 585499256 /nfs/dbraw/zinc/49/92/56/585499256.db2.gz YJZTZNMLCCAFBL-UHFFFAOYSA-N 1 2 237.303 0.271 20 30 BCEDLO C#C[C@@H](C)N(C)c1nc(N2CCOCC2)cc[nH+]1 ZINC000767440611 585520401 /nfs/dbraw/zinc/52/04/01/585520401.db2.gz UAMTZBZNGFUNIA-LLVKDONJSA-N 1 2 246.314 0.771 20 30 BCEDLO COCC#CCO[NH+]=C(N)COC(C)(C)C ZINC000768933787 585546552 /nfs/dbraw/zinc/54/65/52/585546552.db2.gz WIXSGKDLQHHUQY-UHFFFAOYSA-N 1 2 228.292 0.950 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)[C@H]1CCc2[nH+]ccn2C1 ZINC000769657975 585561258 /nfs/dbraw/zinc/56/12/58/585561258.db2.gz FYMJKYZDNRTESM-QWRGUYRKSA-N 1 2 231.299 0.926 20 30 BCEDLO C=CCNC(=S)N[C@H](C)[C@@H]1C[N@H+](C)CCO1 ZINC000769791010 585563542 /nfs/dbraw/zinc/56/35/42/585563542.db2.gz DXVQXJIFYGLWMU-ZJUUUORDSA-N 1 2 243.376 0.356 20 30 BCEDLO C=CCNC(=S)N[C@H](C)[C@@H]1C[N@@H+](C)CCO1 ZINC000769791010 585563543 /nfs/dbraw/zinc/56/35/43/585563543.db2.gz DXVQXJIFYGLWMU-ZJUUUORDSA-N 1 2 243.376 0.356 20 30 BCEDLO C=CC[N@@H+](Cn1cc(C(=O)OC)nn1)C1CC1 ZINC000771641939 585598286 /nfs/dbraw/zinc/59/82/86/585598286.db2.gz NWSJGLUBFWJGFH-UHFFFAOYSA-N 1 2 236.275 0.673 20 30 BCEDLO C=CC[N@H+](Cn1cc(C(=O)OC)nn1)C1CC1 ZINC000771641939 585598287 /nfs/dbraw/zinc/59/82/87/585598287.db2.gz NWSJGLUBFWJGFH-UHFFFAOYSA-N 1 2 236.275 0.673 20 30 BCEDLO COc1ncnc(N)c1C=[NH+]N[C@H](C)CC#N ZINC000771891279 585603863 /nfs/dbraw/zinc/60/38/63/585603863.db2.gz XFQKLPDAWVCDIK-SSDOTTSWSA-N 1 2 234.263 0.293 20 30 BCEDLO CC(C)(C#N)C(=O)OCCn1cc[nH+]c1 ZINC000771919263 585604399 /nfs/dbraw/zinc/60/43/99/585604399.db2.gz ONGIDJMYYBZLQY-UHFFFAOYSA-N 1 2 207.233 0.976 20 30 BCEDLO C=CCCOC(=O)[C@H]1C[N@H+](CC)CCO1 ZINC000805471412 585623884 /nfs/dbraw/zinc/62/38/84/585623884.db2.gz IXNARYSFCROGNA-SNVBAGLBSA-N 1 2 213.277 0.826 20 30 BCEDLO C=CCCOC(=O)[C@H]1C[N@@H+](CC)CCO1 ZINC000805471412 585623885 /nfs/dbraw/zinc/62/38/85/585623885.db2.gz IXNARYSFCROGNA-SNVBAGLBSA-N 1 2 213.277 0.826 20 30 BCEDLO C#CCCCOC(=O)[C@H]1C[N@H+](CC)CCO1 ZINC000805472030 585624346 /nfs/dbraw/zinc/62/43/46/585624346.db2.gz AAAULMLPRKUKEB-LLVKDONJSA-N 1 2 225.288 0.664 20 30 BCEDLO C#CCCCOC(=O)[C@H]1C[N@@H+](CC)CCO1 ZINC000805472030 585624347 /nfs/dbraw/zinc/62/43/47/585624347.db2.gz AAAULMLPRKUKEB-LLVKDONJSA-N 1 2 225.288 0.664 20 30 BCEDLO CON(C)C(=O)C[N@H+](CCC#N)CC(C)C ZINC000774621648 585662428 /nfs/dbraw/zinc/66/24/28/585662428.db2.gz AVEPWHIEPJQBDL-UHFFFAOYSA-N 1 2 227.308 0.878 20 30 BCEDLO CON(C)C(=O)C[N@@H+](CCC#N)CC(C)C ZINC000774621648 585662429 /nfs/dbraw/zinc/66/24/29/585662429.db2.gz AVEPWHIEPJQBDL-UHFFFAOYSA-N 1 2 227.308 0.878 20 30 BCEDLO C#C[C@H](NC(=O)Cn1cc[nH+]c1)[C@@H]1CCCO1 ZINC000775327850 585675628 /nfs/dbraw/zinc/67/56/28/585675628.db2.gz GZKZIIWBIORMBY-QWRGUYRKSA-N 1 2 233.271 0.180 20 30 BCEDLO COCC#CCO[NH+]=C(N)Cc1cccnc1 ZINC000775683695 585683209 /nfs/dbraw/zinc/68/32/09/585683209.db2.gz RGKYMJGCLADACY-UHFFFAOYSA-N 1 2 233.271 0.772 20 30 BCEDLO COc1cccc(/C=[NH+]/Cc2nnn(C)n2)c1O ZINC000775742525 585683862 /nfs/dbraw/zinc/68/38/62/585683862.db2.gz XPNZEQMFQLWQQG-WUXMJOGZSA-N 1 2 247.258 0.543 20 30 BCEDLO COC[C@@H](C)N[NH+]=Cc1c(N)ncnc1OC ZINC000777902749 585723149 /nfs/dbraw/zinc/72/31/49/585723149.db2.gz TXDINURXIRVYCR-SSDOTTSWSA-N 1 2 239.279 0.026 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+]1CC[C@@H](C)[C@H](F)C1 ZINC000778236638 585728768 /nfs/dbraw/zinc/72/87/68/585728768.db2.gz OMSCDXNWNLBNFF-OUAUKWLOSA-N 1 2 226.295 0.804 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+]1CC[C@@H](C)[C@H](F)C1 ZINC000778236638 585728769 /nfs/dbraw/zinc/72/87/69/585728769.db2.gz OMSCDXNWNLBNFF-OUAUKWLOSA-N 1 2 226.295 0.804 20 30 BCEDLO Cn1c[nH+]cc1COC(=O)c1c[nH]c(C#N)c1 ZINC000779217265 585747451 /nfs/dbraw/zinc/74/74/51/585747451.db2.gz UAYYLRJZNZOPOH-UHFFFAOYSA-N 1 2 230.227 0.977 20 30 BCEDLO Cn1c[nH+]cc1C=NN[C@@H]1CCCOC1 ZINC000780250167 585774915 /nfs/dbraw/zinc/77/49/15/585774915.db2.gz HDWIKNJJCRLMHF-SECBINFHSA-N 1 2 208.265 0.523 20 30 BCEDLO C#CCNC(=O)C[N@H+]1CCC[C@H](OC(F)F)C1 ZINC000781354493 585795206 /nfs/dbraw/zinc/79/52/06/585795206.db2.gz RVODEOYNDQCMQV-VIFPVBQESA-N 1 2 246.257 0.439 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1CCC[C@H](OC(F)F)C1 ZINC000781354493 585795207 /nfs/dbraw/zinc/79/52/07/585795207.db2.gz RVODEOYNDQCMQV-VIFPVBQESA-N 1 2 246.257 0.439 20 30 BCEDLO COC[C@H](C)C[N@@H+]1CCN(C2CC2)[C@@H](C#N)C1 ZINC000783567371 585837173 /nfs/dbraw/zinc/83/71/73/585837173.db2.gz NRSHKFYNKDHRKU-YPMHNXCESA-N 1 2 237.347 0.941 20 30 BCEDLO COC[C@H](C)C[N@H+]1CCN(C2CC2)[C@@H](C#N)C1 ZINC000783567371 585837174 /nfs/dbraw/zinc/83/71/74/585837174.db2.gz NRSHKFYNKDHRKU-YPMHNXCESA-N 1 2 237.347 0.941 20 30 BCEDLO C#CCOCCC(=O)OCCCn1cc[nH+]c1 ZINC000784368461 585857491 /nfs/dbraw/zinc/85/74/91/585857491.db2.gz SIGXKLVNKIYCQH-UHFFFAOYSA-N 1 2 236.271 0.856 20 30 BCEDLO C[C@@]1(C#N)CCC[N@H+](CC2OCCO2)C1 ZINC000784452052 585860381 /nfs/dbraw/zinc/86/03/81/585860381.db2.gz NUNRGLBSKJODJY-NSHDSACASA-N 1 2 210.277 0.985 20 30 BCEDLO C[C@@]1(C#N)CCC[N@@H+](CC2OCCO2)C1 ZINC000784452052 585860382 /nfs/dbraw/zinc/86/03/82/585860382.db2.gz NUNRGLBSKJODJY-NSHDSACASA-N 1 2 210.277 0.985 20 30 BCEDLO Cn1c[nH+]cc1C=NNCCc1ccncc1 ZINC000789093280 585935011 /nfs/dbraw/zinc/93/50/11/585935011.db2.gz IQMDPJNHUNHYSO-UHFFFAOYSA-N 1 2 229.287 0.981 20 30 BCEDLO c1c[nH+]c(CN=Nc2nc3ccccn3n2)[nH]1 ZINC000790193325 585961133 /nfs/dbraw/zinc/96/11/33/585961133.db2.gz CKOJMCFZNARHRT-UHFFFAOYSA-N 1 2 227.231 0.898 20 30 BCEDLO Cn1cc[nH+]c1NN=Cc1ccc(O)c(O)c1O ZINC000790304132 585963413 /nfs/dbraw/zinc/96/34/13/585963413.db2.gz ZVEPTURFKYIYIY-UHFFFAOYSA-N 1 2 248.242 0.983 20 30 BCEDLO C#CC[N@@H+](C)Cc1cnc(C(=O)OC)cn1 ZINC000859276006 589027564 /nfs/dbraw/zinc/02/75/64/589027564.db2.gz USWIUIIHMRGYJV-UHFFFAOYSA-N 1 2 219.244 0.328 20 30 BCEDLO C#CC[N@H+](C)Cc1cnc(C(=O)OC)cn1 ZINC000859276006 589027566 /nfs/dbraw/zinc/02/75/66/589027566.db2.gz USWIUIIHMRGYJV-UHFFFAOYSA-N 1 2 219.244 0.328 20 30 BCEDLO Cc1ccc(N=NCc2cn(C)c[nH+]2)nn1 ZINC000794506908 586041090 /nfs/dbraw/zinc/04/10/90/586041090.db2.gz ASAGNMQXXZRWPM-UHFFFAOYSA-N 1 2 216.248 0.965 20 30 BCEDLO Cn1c[nH+]c(CN=Nc2ncc(F)cn2)c1 ZINC000794523313 586041855 /nfs/dbraw/zinc/04/18/55/586041855.db2.gz HMQRRZLGXAPMDD-UHFFFAOYSA-N 1 2 220.211 0.795 20 30 BCEDLO NC(=[NH+]OCC1OCCO1)c1ccc(F)cc1 ZINC000794714796 586047405 /nfs/dbraw/zinc/04/74/05/586047405.db2.gz HUGPIEWHJOQXOD-UHFFFAOYSA-N 1 2 240.234 0.836 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)Cc1cnc(C(=O)OC)cn1 ZINC000859281847 589028163 /nfs/dbraw/zinc/02/81/63/589028163.db2.gz YAIHJTGJWPIXAU-VIFPVBQESA-N 1 2 233.271 0.717 20 30 BCEDLO C#C[C@H](C)[N@H+](C)Cc1cnc(C(=O)OC)cn1 ZINC000859281847 589028165 /nfs/dbraw/zinc/02/81/65/589028165.db2.gz YAIHJTGJWPIXAU-VIFPVBQESA-N 1 2 233.271 0.717 20 30 BCEDLO COC(=O)[C@H]1[C@@H]2C[N@@H+](C[C@H](C#N)CCC#N)C[C@@H]21 ZINC000794967429 586059470 /nfs/dbraw/zinc/05/94/70/586059470.db2.gz CSMZVIAGNINTSX-NNYUYHANSA-N 1 2 247.298 0.781 20 30 BCEDLO COC(=O)[C@H]1[C@@H]2C[N@H+](C[C@H](C#N)CCC#N)C[C@@H]21 ZINC000794967429 586059472 /nfs/dbraw/zinc/05/94/72/586059472.db2.gz CSMZVIAGNINTSX-NNYUYHANSA-N 1 2 247.298 0.781 20 30 BCEDLO O=S1(=O)C=C(NNc2[nH+]cccc2F)CC1 ZINC000794983016 586061289 /nfs/dbraw/zinc/06/12/89/586061289.db2.gz FDJRBGAKDCFRBS-UHFFFAOYSA-N 1 2 243.263 0.807 20 30 BCEDLO C#CCNC(=O)C[N@H+](CC#C)Cc1ccccc1 ZINC000796639961 586108961 /nfs/dbraw/zinc/10/89/61/586108961.db2.gz QVAZOHSCJKDVPD-UHFFFAOYSA-N 1 2 240.306 0.871 20 30 BCEDLO C#CCNC(=O)C[N@@H+](CC#C)Cc1ccccc1 ZINC000796639961 586108962 /nfs/dbraw/zinc/10/89/62/586108962.db2.gz QVAZOHSCJKDVPD-UHFFFAOYSA-N 1 2 240.306 0.871 20 30 BCEDLO C#CCC[C@H](O)CNC(=O)c1c[nH+]c(C)[nH]1 ZINC000799069647 586155661 /nfs/dbraw/zinc/15/56/61/586155661.db2.gz CPQCLLDRTQFBOI-VIFPVBQESA-N 1 2 221.260 0.222 20 30 BCEDLO CC#CC(=O)N[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000801175285 586245041 /nfs/dbraw/zinc/24/50/41/586245041.db2.gz LNXUVRGXPSFHAW-MRVPVSSYSA-N 1 2 203.245 0.407 20 30 BCEDLO CC#CC(=O)N[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000801175285 586245044 /nfs/dbraw/zinc/24/50/44/586245044.db2.gz LNXUVRGXPSFHAW-MRVPVSSYSA-N 1 2 203.245 0.407 20 30 BCEDLO CC(C)[C@@H]1C(=O)NCC[N@H+]1CCO[C@H](C)C#N ZINC000801919267 586276857 /nfs/dbraw/zinc/27/68/57/586276857.db2.gz GWCRHJZUFMFCEV-GHMZBOCLSA-N 1 2 239.319 0.371 20 30 BCEDLO CC(C)[C@@H]1C(=O)NCC[N@@H+]1CCO[C@H](C)C#N ZINC000801919267 586276858 /nfs/dbraw/zinc/27/68/58/586276858.db2.gz GWCRHJZUFMFCEV-GHMZBOCLSA-N 1 2 239.319 0.371 20 30 BCEDLO CC[N@H+](CCO[C@@H](C)C#N)Cc1cn(C)nn1 ZINC000801938174 586279267 /nfs/dbraw/zinc/27/92/67/586279267.db2.gz DBXJWMXDLXUYAK-JTQLQIEISA-N 1 2 237.307 0.566 20 30 BCEDLO CC[N@@H+](CCO[C@@H](C)C#N)Cc1cn(C)nn1 ZINC000801938174 586279269 /nfs/dbraw/zinc/27/92/69/586279269.db2.gz DBXJWMXDLXUYAK-JTQLQIEISA-N 1 2 237.307 0.566 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1CC(=O)N(C)C[C@@H]1C ZINC000801947646 586282751 /nfs/dbraw/zinc/28/27/51/586282751.db2.gz YJJQJMJOUYCTRC-VHSXEESVSA-N 1 2 225.292 0.078 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1CC(=O)N(C)C[C@@H]1C ZINC000801947646 586282753 /nfs/dbraw/zinc/28/27/53/586282753.db2.gz YJJQJMJOUYCTRC-VHSXEESVSA-N 1 2 225.292 0.078 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1CC(=O)N(C)[C@H](C)C1 ZINC000801954221 586283705 /nfs/dbraw/zinc/28/37/05/586283705.db2.gz CDTANLXUNQKUMJ-NXEZZACHSA-N 1 2 225.292 0.078 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1CC(=O)N(C)[C@H](C)C1 ZINC000801954221 586283707 /nfs/dbraw/zinc/28/37/07/586283707.db2.gz CDTANLXUNQKUMJ-NXEZZACHSA-N 1 2 225.292 0.078 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1CC(=O)N(C)[C@@H](C)C1 ZINC000801954224 586283816 /nfs/dbraw/zinc/28/38/16/586283816.db2.gz CDTANLXUNQKUMJ-VHSXEESVSA-N 1 2 225.292 0.078 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1CC(=O)N(C)[C@@H](C)C1 ZINC000801954224 586283819 /nfs/dbraw/zinc/28/38/19/586283819.db2.gz CDTANLXUNQKUMJ-VHSXEESVSA-N 1 2 225.292 0.078 20 30 BCEDLO CO[C@@H](C)C(N)=[NH+]OCCO[C@@H](C)C#N ZINC000802731476 586310304 /nfs/dbraw/zinc/31/03/04/586310304.db2.gz QENZCRNMOYEQGN-YUMQZZPRSA-N 1 2 215.253 0.448 20 30 BCEDLO C#CCCCN1C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C1=O ZINC000804172037 586384718 /nfs/dbraw/zinc/38/47/18/586384718.db2.gz NPGCSMFRIJSGSC-JTQLQIEISA-N 1 2 246.270 0.286 20 30 BCEDLO C#CCCCN1C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C1=O ZINC000804172037 586384720 /nfs/dbraw/zinc/38/47/20/586384720.db2.gz NPGCSMFRIJSGSC-JTQLQIEISA-N 1 2 246.270 0.286 20 30 BCEDLO C=CCN1CCN(C[N@H+]2CC[C@H]2COC)C1=O ZINC000840082918 586423158 /nfs/dbraw/zinc/42/31/58/586423158.db2.gz IUZKVWHKPRRCAY-NSHDSACASA-N 1 2 239.319 0.588 20 30 BCEDLO C=CCN1CCN(C[N@@H+]2CC[C@H]2COC)C1=O ZINC000840082918 586423161 /nfs/dbraw/zinc/42/31/61/586423161.db2.gz IUZKVWHKPRRCAY-NSHDSACASA-N 1 2 239.319 0.588 20 30 BCEDLO C#C[C@H](NC(=O)CCc1[nH]cc[nH+]1)[C@@H]1CCCO1 ZINC000807272781 586431553 /nfs/dbraw/zinc/43/15/53/586431553.db2.gz IWRGABXDFDEAJC-QWRGUYRKSA-N 1 2 247.298 0.639 20 30 BCEDLO N#CC[C@@H](O)C[N@@H+]1CC(=O)N[C@H]2CCCC[C@@H]21 ZINC000809577604 586507622 /nfs/dbraw/zinc/50/76/22/586507622.db2.gz WISOELWNMHXLOA-VWYCJHECSA-N 1 2 237.303 0.004 20 30 BCEDLO N#CC[C@@H](O)C[N@H+]1CC(=O)N[C@H]2CCCC[C@@H]21 ZINC000809577604 586507624 /nfs/dbraw/zinc/50/76/24/586507624.db2.gz WISOELWNMHXLOA-VWYCJHECSA-N 1 2 237.303 0.004 20 30 BCEDLO CC[C@@H](NC(=O)C=NOC)c1[nH]cc[nH+]1 ZINC000809770159 586519229 /nfs/dbraw/zinc/51/92/29/586519229.db2.gz RIMVUPFVZDOLDA-SSDOTTSWSA-N 1 2 210.237 0.609 20 30 BCEDLO CON=CC(=O)N1CC[C@@H](Oc2cc[nH+]cc2)C1 ZINC000809799799 586521323 /nfs/dbraw/zinc/52/13/23/586521323.db2.gz CXMDBSOBVOYUTK-LLVKDONJSA-N 1 2 249.270 0.694 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)C2(CCF)CC2)CC1 ZINC000810214447 586536905 /nfs/dbraw/zinc/53/69/05/586536905.db2.gz XWFPXPRFGGVVGF-UHFFFAOYSA-N 1 2 238.306 0.904 20 30 BCEDLO C#Cc1ccc(C(=O)NCc2c[nH+]cn2C)nc1 ZINC000810755166 586546485 /nfs/dbraw/zinc/54/64/85/586546485.db2.gz NEPYLJHGKSLFKG-UHFFFAOYSA-N 1 2 240.266 0.726 20 30 BCEDLO C#C[C@H](C)NC(=O)NCc1c[nH+]ccc1OC ZINC000814321385 586621276 /nfs/dbraw/zinc/62/12/76/586621276.db2.gz KMVRTIVWQHHFFC-VIFPVBQESA-N 1 2 233.271 0.911 20 30 BCEDLO CC(=[NH+]OCC(N)=O)c1cc(F)c(N)c(F)c1 ZINC000814893550 586644233 /nfs/dbraw/zinc/64/42/33/586644233.db2.gz VYEQEZYAHDOCFV-UHFFFAOYSA-N 1 2 243.213 0.773 20 30 BCEDLO C#CC[C@H](CO)NC(=O)CCCn1cc[nH+]c1 ZINC000816673282 586754214 /nfs/dbraw/zinc/75/42/14/586754214.db2.gz VYEGKJLRCPKKIG-LLVKDONJSA-N 1 2 235.287 0.164 20 30 BCEDLO C[C@H](C#N)CN(C)C(=O)Cc1[nH]cc[nH+]1 ZINC000816870451 586768749 /nfs/dbraw/zinc/76/87/49/586768749.db2.gz AKTIBFRKDUCGMP-MRVPVSSYSA-N 1 2 206.249 0.570 20 30 BCEDLO N#CC1CN(C(=O)c2cccc3[nH+]ccn32)C1 ZINC000817558511 586811185 /nfs/dbraw/zinc/81/11/85/586811185.db2.gz JBKRNRHXTQSNDS-UHFFFAOYSA-N 1 2 226.239 0.930 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@@H+]1CCO[C@H](CCF)C1 ZINC000859904086 589069477 /nfs/dbraw/zinc/06/94/77/589069477.db2.gz VMXMCPWIPZTSBQ-GHMZBOCLSA-N 1 2 242.294 0.185 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@H+]1CCO[C@H](CCF)C1 ZINC000859904086 589069478 /nfs/dbraw/zinc/06/94/78/589069478.db2.gz VMXMCPWIPZTSBQ-GHMZBOCLSA-N 1 2 242.294 0.185 20 30 BCEDLO CC[C@@H](C)CONC[C@H](O)C[N@H+](C)CCC#N ZINC000819327817 586952249 /nfs/dbraw/zinc/95/22/49/586952249.db2.gz ITRIQOQXZSRELL-NEPJUHHUSA-N 1 2 243.351 0.760 20 30 BCEDLO CC[C@@H](C)CONC[C@H](O)C[N@@H+](C)CCC#N ZINC000819327817 586952250 /nfs/dbraw/zinc/95/22/50/586952250.db2.gz ITRIQOQXZSRELL-NEPJUHHUSA-N 1 2 243.351 0.760 20 30 BCEDLO C[C@H]1CC(NC(=O)[C@@H]2C[C@H]2c2c[nH+]c[nH]2)=NO1 ZINC000821395522 587116408 /nfs/dbraw/zinc/11/64/08/587116408.db2.gz WVEDMJHNEBLBFT-XLPZGREQSA-N 1 2 234.259 0.752 20 30 BCEDLO C[C@H]1CC(NC(=O)[C@@H]2C[C@H]2c2c[nH]c[nH+]2)=NO1 ZINC000821395522 587116410 /nfs/dbraw/zinc/11/64/10/587116410.db2.gz WVEDMJHNEBLBFT-XLPZGREQSA-N 1 2 234.259 0.752 20 30 BCEDLO C#CCOCCNC(=O)[C@@H]1C[C@H]1c1c[nH+]c[nH]1 ZINC000821880918 587145342 /nfs/dbraw/zinc/14/53/42/587145342.db2.gz FLCVGUUEQGBTDJ-NXEZZACHSA-N 1 2 233.271 0.279 20 30 BCEDLO C#CCOCCNC(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1 ZINC000821880918 587145344 /nfs/dbraw/zinc/14/53/44/587145344.db2.gz FLCVGUUEQGBTDJ-NXEZZACHSA-N 1 2 233.271 0.279 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)/C=C\[C@H]2CCOC2)CC1 ZINC000823304938 587214706 /nfs/dbraw/zinc/21/47/06/587214706.db2.gz DBANTQVIIYMEOH-SCOBNMCVSA-N 1 2 248.326 0.357 20 30 BCEDLO N#Cc1c[nH]nc1NC(=O)C[NH+]1CCCC1 ZINC000823695558 587236506 /nfs/dbraw/zinc/23/65/06/587236506.db2.gz LUYGNCQRGYSUOB-UHFFFAOYSA-N 1 2 219.248 0.316 20 30 BCEDLO C#C[C@H]([NH2+]Cc1nn(CC)nc1C)[C@@H]1CCCO1 ZINC000824196009 587259982 /nfs/dbraw/zinc/25/99/82/587259982.db2.gz MTJHVZQUBKPUKW-AAEUAGOBSA-N 1 2 248.330 0.877 20 30 BCEDLO CC(C)C#CC(=O)NCC[N@@H+]1CCOC[C@H]1C ZINC000826135211 587351253 /nfs/dbraw/zinc/35/12/53/587351253.db2.gz CBFAMNDIIJTGMY-GFCCVEGCSA-N 1 2 238.331 0.483 20 30 BCEDLO CC(C)C#CC(=O)NCC[N@H+]1CCOC[C@H]1C ZINC000826135211 587351254 /nfs/dbraw/zinc/35/12/54/587351254.db2.gz CBFAMNDIIJTGMY-GFCCVEGCSA-N 1 2 238.331 0.483 20 30 BCEDLO C=C[C@H](CO)NC(=O)/C=C/c1cn(C)c[nH+]1 ZINC000826588488 587355948 /nfs/dbraw/zinc/35/59/48/587355948.db2.gz ZUBPWETWQXRFQW-XNPJLODASA-N 1 2 221.260 0.096 20 30 BCEDLO N#C[C@H](NC(=O)[C@H]1CCc2[nH+]c[nH]c2C1)C1CC1 ZINC000826937905 587366184 /nfs/dbraw/zinc/36/61/84/587366184.db2.gz WYLCPSRFJZYXSX-CABZTGNLSA-N 1 2 244.298 0.933 20 30 BCEDLO N#C[C@H](NC(=O)[C@H]1CCc2[nH]c[nH+]c2C1)C1CC1 ZINC000826937905 587366185 /nfs/dbraw/zinc/36/61/85/587366185.db2.gz WYLCPSRFJZYXSX-CABZTGNLSA-N 1 2 244.298 0.933 20 30 BCEDLO N#C[C@H](NC(=O)[C@@H]1CCc2c[nH+]cn2C1)C1CC1 ZINC000826937863 587366212 /nfs/dbraw/zinc/36/62/12/587366212.db2.gz WACQCGIRQBMFPL-PWSUYJOCSA-N 1 2 244.298 0.864 20 30 BCEDLO C#Cc1cnc(NCC[N@H+]2CCOC[C@H]2C)nc1 ZINC000827561795 587388567 /nfs/dbraw/zinc/38/85/67/587388567.db2.gz BYURUFVBJRZRTJ-LLVKDONJSA-N 1 2 246.314 0.591 20 30 BCEDLO C#Cc1cnc(NCC[N@@H+]2CCOC[C@H]2C)nc1 ZINC000827561795 587388570 /nfs/dbraw/zinc/38/85/70/587388570.db2.gz BYURUFVBJRZRTJ-LLVKDONJSA-N 1 2 246.314 0.591 20 30 BCEDLO C#CC[C@H](COC)NC(=O)/C=C/c1cn(C)c[nH+]1 ZINC000827724025 587399465 /nfs/dbraw/zinc/39/94/65/587399465.db2.gz WPCBQNKAQPTNLD-NNNHXZLVSA-N 1 2 247.298 0.588 20 30 BCEDLO N#CCC[N@@H+]1CC[C@H]2COC(=O)N[C@@H]2C1 ZINC000830959621 587579275 /nfs/dbraw/zinc/57/92/75/587579275.db2.gz PAOLTEZMWAMIRC-DTWKUNHWSA-N 1 2 209.249 0.330 20 30 BCEDLO N#CCC[N@H+]1CC[C@H]2COC(=O)N[C@@H]2C1 ZINC000830959621 587579277 /nfs/dbraw/zinc/57/92/77/587579277.db2.gz PAOLTEZMWAMIRC-DTWKUNHWSA-N 1 2 209.249 0.330 20 30 BCEDLO C#C[C@@H](NC(=O)Cc1[nH]cc[nH+]1)[C@@H]1CCCO1 ZINC000832418324 587658885 /nfs/dbraw/zinc/65/88/85/587658885.db2.gz OEOCQDCLZZRNKX-ZJUUUORDSA-N 1 2 233.271 0.249 20 30 BCEDLO C#C[C@H](C)NC(=O)[C@@H]1C[C@H]1c1c[nH+]cn1C ZINC000832424877 587659490 /nfs/dbraw/zinc/65/94/90/587659490.db2.gz IKWBHBTWTGSJJO-IVZWLZJFSA-N 1 2 217.272 0.662 20 30 BCEDLO C#CCN(C)C(=O)[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000834320591 587750774 /nfs/dbraw/zinc/75/07/74/587750774.db2.gz OIRULJCXAMCJFK-VIFPVBQESA-N 1 2 217.272 0.606 20 30 BCEDLO C#CCN(C)C(=O)[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000834320591 587750775 /nfs/dbraw/zinc/75/07/75/587750775.db2.gz OIRULJCXAMCJFK-VIFPVBQESA-N 1 2 217.272 0.606 20 30 BCEDLO C#CCN(C)C(=O)[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000834320590 587751693 /nfs/dbraw/zinc/75/16/93/587751693.db2.gz OIRULJCXAMCJFK-SECBINFHSA-N 1 2 217.272 0.606 20 30 BCEDLO C#CCN(C)C(=O)[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000834320590 587751694 /nfs/dbraw/zinc/75/16/94/587751694.db2.gz OIRULJCXAMCJFK-SECBINFHSA-N 1 2 217.272 0.606 20 30 BCEDLO CN(CC[NH+]1CCOCC1)C(=O)C#CC1CC1 ZINC000837388217 587870326 /nfs/dbraw/zinc/87/03/26/587870326.db2.gz RFFDENWEGCHONZ-UHFFFAOYSA-N 1 2 236.315 0.190 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)C#CC(C)(C)C)CC1 ZINC000837413243 587871346 /nfs/dbraw/zinc/87/13/46/587871346.db2.gz IHKHVPXYBHDJBM-UHFFFAOYSA-N 1 2 232.327 0.813 20 30 BCEDLO COCCON=CC(C)(C)[NH+]1CCOCC1 ZINC000841628188 587961670 /nfs/dbraw/zinc/96/16/70/587961670.db2.gz PFHNWMSVVFZFHD-UHFFFAOYSA-N 1 2 230.308 0.746 20 30 BCEDLO C=CCOCCO[NH+]=C(N)CN1CCOCC1 ZINC000842029823 587991106 /nfs/dbraw/zinc/99/11/06/587991106.db2.gz RBOHGZSQDXIDSC-UHFFFAOYSA-N 1 2 243.307 0.020 20 30 BCEDLO C=CCOCCO[NH+]=C(N)[C@H](C)OC ZINC000842035787 587991540 /nfs/dbraw/zinc/99/15/40/587991540.db2.gz DTCXGDYSKACFNV-QMMMGPOBSA-N 1 2 202.254 0.722 20 30 BCEDLO C=CCO[NH+]=C(N)COC[C@H]1CCCO1 ZINC000842659018 588049840 /nfs/dbraw/zinc/04/98/40/588049840.db2.gz VROGRUZILISLPJ-SECBINFHSA-N 1 2 214.265 0.866 20 30 BCEDLO N#C[C@H]1C[NH2+]C[C@H]1NC(=O)C(F)(F)C(F)F ZINC000843463155 588113036 /nfs/dbraw/zinc/11/30/36/588113036.db2.gz UXZYXVWRNKJFQY-CRCLSJGQSA-N 1 2 239.172 0.115 20 30 BCEDLO N#C[C@H]1C[NH2+]C[C@@H]1NC(=O)C(F)(F)C(F)F ZINC000843463158 588113262 /nfs/dbraw/zinc/11/32/62/588113262.db2.gz UXZYXVWRNKJFQY-WHFBIAKZSA-N 1 2 239.172 0.115 20 30 BCEDLO C#C[C@H](C)NC(=O)[C@H]1CCc2c[nH+]cn2C1 ZINC000844137824 588170073 /nfs/dbraw/zinc/17/00/73/588170073.db2.gz AUPOOGMYWZARSW-UWVGGRQHSA-N 1 2 217.272 0.583 20 30 BCEDLO C#CCOCCNC(=O)[C@H]1CCc2c[nH+]cn2C1 ZINC000844139505 588170148 /nfs/dbraw/zinc/17/01/48/588170148.db2.gz PITPDVYDZPNUQT-NSHDSACASA-N 1 2 247.298 0.212 20 30 BCEDLO C#CCONC(=O)[C@@H]1CCc2c[nH+]cn2C1 ZINC000844145189 588170766 /nfs/dbraw/zinc/17/07/66/588170766.db2.gz YQTIZUAIMJMIKX-SECBINFHSA-N 1 2 219.244 0.127 20 30 BCEDLO C=C[C@@H](C)ONC(=O)NCC[NH+]1CCOCC1 ZINC000844281654 588180402 /nfs/dbraw/zinc/18/04/02/588180402.db2.gz ONGWTPHKUXSENF-SNVBAGLBSA-N 1 2 243.307 0.124 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)C(F)F ZINC000844526103 588200293 /nfs/dbraw/zinc/20/02/93/588200293.db2.gz BQKHMQGVIQSQPU-QMMMGPOBSA-N 1 2 205.208 0.212 20 30 BCEDLO C/C=C(/C)C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000844529730 588200855 /nfs/dbraw/zinc/20/08/55/588200855.db2.gz VRQLCYSHYOQUDD-WDDYJBPVSA-N 1 2 209.293 0.913 20 30 BCEDLO COC/C(C)=C\C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000844526531 588201033 /nfs/dbraw/zinc/20/10/33/588201033.db2.gz GHQZGEVZWXDHBI-XTOZHPGHSA-N 1 2 239.319 0.539 20 30 BCEDLO C#CCNC(=O)C[N@@H+](C)Cc1cccnc1 ZINC000105961455 588235546 /nfs/dbraw/zinc/23/55/46/588235546.db2.gz KAWDYPDGIQCSOT-UHFFFAOYSA-N 1 2 217.272 0.263 20 30 BCEDLO C#CCNC(=O)C[N@H+](C)Cc1cccnc1 ZINC000105961455 588235547 /nfs/dbraw/zinc/23/55/47/588235547.db2.gz KAWDYPDGIQCSOT-UHFFFAOYSA-N 1 2 217.272 0.263 20 30 BCEDLO CCONC(=O)C[NH2+][C@@H]1CC[C@@H](C#N)C1 ZINC000846090983 588256164 /nfs/dbraw/zinc/25/61/64/588256164.db2.gz HDZFNGVMTBILNT-RKDXNWHRSA-N 1 2 211.265 0.336 20 30 BCEDLO C=C[C@@H](C)ONC(=O)CCn1cc[nH+]c1 ZINC000846552107 588276031 /nfs/dbraw/zinc/27/60/31/588276031.db2.gz ZYEBYXDFBYBJKM-SECBINFHSA-N 1 2 209.249 0.896 20 30 BCEDLO C[C@@H](CC(=O)n1ncc(C#N)c1N)n1cc[nH+]c1 ZINC000846634148 588280296 /nfs/dbraw/zinc/28/02/96/588280296.db2.gz ZMICDHOCYUXRTP-QMMMGPOBSA-N 1 2 244.258 0.825 20 30 BCEDLO C#CCONC(=O)C[C@@H](C)n1cc[nH+]c1 ZINC000846654209 588281283 /nfs/dbraw/zinc/28/12/83/588281283.db2.gz VWWJIVUEYUJERX-SECBINFHSA-N 1 2 207.233 0.515 20 30 BCEDLO CCN1C[C@H](C[N@H+](C)C[C@H](C)C#N)OC1=O ZINC000846794720 588288538 /nfs/dbraw/zinc/28/85/38/588288538.db2.gz YBEAJFWIFYOJSQ-ZJUUUORDSA-N 1 2 225.292 0.919 20 30 BCEDLO CCN1C[C@H](C[N@@H+](C)C[C@H](C)C#N)OC1=O ZINC000846794720 588288539 /nfs/dbraw/zinc/28/85/39/588288539.db2.gz YBEAJFWIFYOJSQ-ZJUUUORDSA-N 1 2 225.292 0.919 20 30 BCEDLO C#CC[NH+](CC#C)C[C@H]1CN(CC)C(=O)O1 ZINC000846806661 588289520 /nfs/dbraw/zinc/28/95/20/588289520.db2.gz JBHPKGLTUIPCGT-NSHDSACASA-N 1 2 220.272 0.396 20 30 BCEDLO N#CCC(=O)N1CC[NH+](C/C=C\Cl)CC1 ZINC000846957398 588298647 /nfs/dbraw/zinc/29/86/47/588298647.db2.gz VWKZPOAUGBJPEV-IWQZZHSRSA-N 1 2 227.695 0.797 20 30 BCEDLO C#C[C@H]1CCC[N@@H+](Cc2nncn2C)C1 ZINC000847021367 588302507 /nfs/dbraw/zinc/30/25/07/588302507.db2.gz KEOKUYNRFPSIAQ-JTQLQIEISA-N 1 2 204.277 0.660 20 30 BCEDLO C#C[C@H]1CCC[N@H+](Cc2nncn2C)C1 ZINC000847021367 588302508 /nfs/dbraw/zinc/30/25/08/588302508.db2.gz KEOKUYNRFPSIAQ-JTQLQIEISA-N 1 2 204.277 0.660 20 30 BCEDLO C#C[C@@H](NC(=O)Cc1[nH]cc[nH+]1)C(C)C ZINC000847115854 588306827 /nfs/dbraw/zinc/30/68/27/588306827.db2.gz NKXRIPQKOXDDCK-SECBINFHSA-N 1 2 205.261 0.726 20 30 BCEDLO C#C[C@H]1CCCN(C(=O)NCc2c[nH+]cn2C)C1 ZINC000847373517 588311929 /nfs/dbraw/zinc/31/19/29/588311929.db2.gz KNZADVIAPXZUGU-NSHDSACASA-N 1 2 246.314 0.975 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)/C=C\OCC)CC1 ZINC000847489887 588314289 /nfs/dbraw/zinc/31/42/89/588314289.db2.gz VHHBCKPCHDLXMA-WZUFQYTHSA-N 1 2 222.288 0.314 20 30 BCEDLO C[C@@H]1CC(NC(=O)C[NH+]2CC(C)(C)C2)=NO1 ZINC000847623936 588319029 /nfs/dbraw/zinc/31/90/29/588319029.db2.gz HNNDDFMZXJPGCJ-MRVPVSSYSA-N 1 2 225.292 0.567 20 30 BCEDLO C#CCC[C@@H](O)CNC(=O)[C@H](C)Cc1c[nH+]c[nH]1 ZINC000848035546 588349255 /nfs/dbraw/zinc/34/92/55/588349255.db2.gz XVKWTPQLETWREP-ZYHUDNBSSA-N 1 2 249.314 0.479 20 30 BCEDLO C#CCC[C@@H](O)CNC(=O)[C@H](C)Cc1c[nH]c[nH+]1 ZINC000848035546 588349257 /nfs/dbraw/zinc/34/92/57/588349257.db2.gz XVKWTPQLETWREP-ZYHUDNBSSA-N 1 2 249.314 0.479 20 30 BCEDLO C[C@@H]1COC(=O)C1=NNCCCn1cc[nH+]c1 ZINC000848417391 588381535 /nfs/dbraw/zinc/38/15/35/588381535.db2.gz XQIMPTSTOPHYCD-SECBINFHSA-N 1 2 236.275 0.412 20 30 BCEDLO C(=NNCCCn1cc[nH+]c1)c1cocn1 ZINC000848417316 588381619 /nfs/dbraw/zinc/38/16/19/588381619.db2.gz ULERNMFKGJTRLG-UHFFFAOYSA-N 1 2 219.248 0.885 20 30 BCEDLO C#C[C@@H]1CCC[N@@H+](Cn2cc(C(=O)OC)nn2)C1 ZINC000848492523 588387231 /nfs/dbraw/zinc/38/72/31/588387231.db2.gz CUPDQWLSVAYMEG-SNVBAGLBSA-N 1 2 248.286 0.367 20 30 BCEDLO C#C[C@@H]1CCC[N@H+](Cn2cc(C(=O)OC)nn2)C1 ZINC000848492523 588387233 /nfs/dbraw/zinc/38/72/33/588387233.db2.gz CUPDQWLSVAYMEG-SNVBAGLBSA-N 1 2 248.286 0.367 20 30 BCEDLO CC#CC[NH2+]Cc1cn(C[C@H]2CCC(=O)O2)nn1 ZINC000849146302 588455622 /nfs/dbraw/zinc/45/56/22/588455622.db2.gz HEPSBDISQOQIDE-LLVKDONJSA-N 1 2 248.286 0.097 20 30 BCEDLO C#CCNC(=O)[C@H](C)[NH2+][C@@H](C)c1cscn1 ZINC000849323118 588472639 /nfs/dbraw/zinc/47/26/39/588472639.db2.gz NYHHEKJBFMLSGU-IUCAKERBSA-N 1 2 237.328 0.932 20 30 BCEDLO C=CCS(=O)(=O)CC[NH2+]Cc1nc(C)c[nH]1 ZINC000850243527 588531600 /nfs/dbraw/zinc/53/16/00/588531600.db2.gz BEFMSNKDWIQARI-UHFFFAOYSA-N 1 2 243.332 0.409 20 30 BCEDLO C#C[C@H]([NH2+]Cc1nc(C)c[nH]1)[C@H]1CCCO1 ZINC000850251312 588531670 /nfs/dbraw/zinc/53/16/70/588531670.db2.gz RYUPEQLHVXJLHL-WDEREUQCSA-N 1 2 219.288 0.989 20 30 BCEDLO C#CCOCC[N@H+](CCC#N)CCOC ZINC000851796627 588629758 /nfs/dbraw/zinc/62/97/58/588629758.db2.gz BMBLFIGFPWVNFV-UHFFFAOYSA-N 1 2 210.277 0.498 20 30 BCEDLO C#CCOCC[N@@H+](CCC#N)CCOC ZINC000851796627 588629759 /nfs/dbraw/zinc/62/97/59/588629759.db2.gz BMBLFIGFPWVNFV-UHFFFAOYSA-N 1 2 210.277 0.498 20 30 BCEDLO C#CCOCC[NH2+][C@](C)(C(=O)OC)C1CC1 ZINC000851885038 588640182 /nfs/dbraw/zinc/64/01/82/588640182.db2.gz DHFCXMVSZPZRJS-LBPRGKRZSA-N 1 2 225.288 0.568 20 30 BCEDLO C=C(Cl)C[NH2+][C@@H](CO)c1cnn(C)c1 ZINC000851933688 588644997 /nfs/dbraw/zinc/64/49/97/588644997.db2.gz TWVTXLZYHBWNTH-VIFPVBQESA-N 1 2 215.684 0.796 20 30 BCEDLO C#C[C@H]([NH2+]Cc1cc(OC)no1)[C@H]1CCCO1 ZINC000851950817 588647020 /nfs/dbraw/zinc/64/70/20/588647020.db2.gz RXHSRUKKORHAKJ-WDEREUQCSA-N 1 2 236.271 0.954 20 30 BCEDLO C#CCOCC[NH+]1C[C@@H](C)S(=O)[C@H](C)C1 ZINC000851980557 588650884 /nfs/dbraw/zinc/65/08/84/588650884.db2.gz UNKDKXCPXBMXDX-GHMZBOCLSA-N 1 2 229.345 0.478 20 30 BCEDLO C=C(Cl)C[N@@H+]1CCC[C@]2(C1)NC(=O)NC2=O ZINC000852000280 588654019 /nfs/dbraw/zinc/65/40/19/588654019.db2.gz RLKIMQSBIBFKCX-SNVBAGLBSA-N 1 2 243.694 0.413 20 30 BCEDLO C=C(Cl)C[N@H+]1CCC[C@]2(C1)NC(=O)NC2=O ZINC000852000280 588654020 /nfs/dbraw/zinc/65/40/20/588654020.db2.gz RLKIMQSBIBFKCX-SNVBAGLBSA-N 1 2 243.694 0.413 20 30 BCEDLO C=C(Cl)C[NH2+][C@@H](CO)c1ccnn1C ZINC000852160493 588668148 /nfs/dbraw/zinc/66/81/48/588668148.db2.gz DMNVCIJPNGMEKS-QMMMGPOBSA-N 1 2 215.684 0.796 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1C[C@H]1CCC(=O)O1 ZINC000852161117 588668448 /nfs/dbraw/zinc/66/84/48/588668448.db2.gz FOTWQCIBFIPRAF-NXEZZACHSA-N 1 2 209.245 0.026 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1C[C@H]1CCC(=O)O1 ZINC000852161117 588668449 /nfs/dbraw/zinc/66/84/49/588668449.db2.gz FOTWQCIBFIPRAF-NXEZZACHSA-N 1 2 209.245 0.026 20 30 BCEDLO C#C[C@@H]1COCCN1Cc1cn(C)c[nH+]1 ZINC000852161133 588668550 /nfs/dbraw/zinc/66/85/50/588668550.db2.gz FXJPARXDVNTTRZ-LLVKDONJSA-N 1 2 205.261 0.254 20 30 BCEDLO C#CCOCC[NH2+][C@H](C)c1csnn1 ZINC000852176786 588669629 /nfs/dbraw/zinc/66/96/29/588669629.db2.gz XEIFFHPCDHVOAH-MRVPVSSYSA-N 1 2 211.290 0.839 20 30 BCEDLO N#C[C@]1(c2ccccn2)CCC[N@@H+](CCO)C1 ZINC000852328805 588678650 /nfs/dbraw/zinc/67/86/50/588678650.db2.gz NEYKZUOURQLMMN-CYBMUJFWSA-N 1 2 231.299 0.931 20 30 BCEDLO N#C[C@]1(c2ccccn2)CCC[N@H+](CCO)C1 ZINC000852328805 588678651 /nfs/dbraw/zinc/67/86/51/588678651.db2.gz NEYKZUOURQLMMN-CYBMUJFWSA-N 1 2 231.299 0.931 20 30 BCEDLO C#CCNC(=O)C[NH2+][C@@H](C)c1cscn1 ZINC000852420112 588681893 /nfs/dbraw/zinc/68/18/93/588681893.db2.gz OLOXHPPGHNZTLR-QMMMGPOBSA-N 1 2 223.301 0.543 20 30 BCEDLO C#CC[N@H+]1CCC[C@@]1(COC)C(=O)OC ZINC000852634249 588693233 /nfs/dbraw/zinc/69/32/33/588693233.db2.gz ZQXBOHFWFIZSIF-LLVKDONJSA-N 1 2 211.261 0.274 20 30 BCEDLO C#CC[N@@H+]1CCC[C@@]1(COC)C(=O)OC ZINC000852634249 588693234 /nfs/dbraw/zinc/69/32/34/588693234.db2.gz ZQXBOHFWFIZSIF-LLVKDONJSA-N 1 2 211.261 0.274 20 30 BCEDLO O=c1cc(C=NNCCCn2cc[nH+]c2)cc[nH]1 ZINC000863125903 589261250 /nfs/dbraw/zinc/26/12/50/589261250.db2.gz AEIUCUZOKUFOKU-UHFFFAOYSA-N 1 2 245.286 0.998 20 30 BCEDLO CC(C)(O)CNN=Cc1c[nH+]c2n1CCC2 ZINC000863136675 589261895 /nfs/dbraw/zinc/26/18/95/589261895.db2.gz JKYZMRNBXOLAEE-UHFFFAOYSA-N 1 2 222.292 0.524 20 30 BCEDLO CS(=O)(=O)[C@H]1CCCC1=[NH+]n1cccn1 ZINC000863164922 589266536 /nfs/dbraw/zinc/26/65/36/589266536.db2.gz WXZFZTYKMMTUOS-VIFPVBQESA-N 1 2 227.289 0.684 20 30 BCEDLO CCn1c[nH+]cc1C=NNC(COC)COC ZINC000863192040 589269945 /nfs/dbraw/zinc/26/99/45/589269945.db2.gz CDFVJSAWDRBVJM-UHFFFAOYSA-N 1 2 240.307 0.488 20 30 BCEDLO COCC(COC)NN=Cc1[nH+]c[nH]c1C ZINC000863195214 589270176 /nfs/dbraw/zinc/27/01/76/589270176.db2.gz RYESWOAALDNSMF-UHFFFAOYSA-N 1 2 226.280 0.303 20 30 BCEDLO COCC(COC)NN=Cc1c[nH+]cn1C ZINC000863195100 589270397 /nfs/dbraw/zinc/27/03/97/589270397.db2.gz OFKVUFGVAUXRMG-UHFFFAOYSA-N 1 2 226.280 0.005 20 30 BCEDLO C#CC[C@@H](COC)NC(=O)C[NH+]1CC(C)(C)C1 ZINC000863804345 589320259 /nfs/dbraw/zinc/32/02/59/589320259.db2.gz DJJFJOONTXIICP-NSHDSACASA-N 1 2 238.331 0.483 20 30 BCEDLO C#CC[C@H](COC)NC(=O)C[C@H](C)n1cc[nH+]c1 ZINC000863806915 589320686 /nfs/dbraw/zinc/32/06/86/589320686.db2.gz UWJSENYCBQSAEE-NWDGAFQWSA-N 1 2 249.314 0.989 20 30 BCEDLO CCN(C[C@@H](C)C#N)C(=O)[C@H](O)c1c[nH+]c[nH]1 ZINC000864905015 589400477 /nfs/dbraw/zinc/40/04/77/589400477.db2.gz UKRVBNNLVHFFDP-WCBMZHEXSA-N 1 2 236.275 0.451 20 30 BCEDLO C#CCN(CC)C(=O)C1([NH+]2CCOCC2)CC1 ZINC000864989613 589403194 /nfs/dbraw/zinc/40/31/94/589403194.db2.gz DTCUOOWDPUFSDO-UHFFFAOYSA-N 1 2 236.315 0.333 20 30 BCEDLO N#CCCN(CC1CC1)C(=O)[C@H](O)c1c[nH+]c[nH]1 ZINC000865164638 589412342 /nfs/dbraw/zinc/41/23/42/589412342.db2.gz LDAPCSNMDNLCCB-LLVKDONJSA-N 1 2 248.286 0.595 20 30 BCEDLO C=CCC[C@@H]1NC(=O)N(Cc2c[nH+]cn2C)C1=O ZINC000865339088 589421999 /nfs/dbraw/zinc/42/19/99/589421999.db2.gz CXPHSRRYSVYGET-JTQLQIEISA-N 1 2 248.286 0.807 20 30 BCEDLO CC(C)(C)c1cn(CC(=O)NCC#N)c[nH+]1 ZINC000865376020 589427993 /nfs/dbraw/zinc/42/79/93/589427993.db2.gz VSFDOAZOQPOFJI-UHFFFAOYSA-N 1 2 220.276 0.820 20 30 BCEDLO C#C[C@@H]1CCCN(c2nc(C)[nH+]c(N)n2)C1 ZINC000865915887 589468542 /nfs/dbraw/zinc/46/85/42/589468542.db2.gz IDTJCNXQMZUEAW-SECBINFHSA-N 1 2 217.276 0.612 20 30 BCEDLO C#C[C@@H]1CCCN(c2nc(N)nc(C)[nH+]2)C1 ZINC000865915887 589468543 /nfs/dbraw/zinc/46/85/43/589468543.db2.gz IDTJCNXQMZUEAW-SECBINFHSA-N 1 2 217.276 0.612 20 30 BCEDLO C=CC[C@H](C)NC(=O)/C=C/C[NH+]1CCOCC1 ZINC000865926727 589468940 /nfs/dbraw/zinc/46/89/40/589468940.db2.gz YLIJQXJIASEKCY-FUEXJSSKSA-N 1 2 238.331 0.956 20 30 BCEDLO C#CC[C@H](CCOC)Nc1nc(C)[nH+]c(N)n1 ZINC000865977507 589471145 /nfs/dbraw/zinc/47/11/45/589471145.db2.gz OOFACIAGPKSWRL-SECBINFHSA-N 1 2 235.291 0.603 20 30 BCEDLO C#CC[C@H](CCOC)Nc1nc(N)nc(C)[nH+]1 ZINC000865977507 589471146 /nfs/dbraw/zinc/47/11/46/589471146.db2.gz OOFACIAGPKSWRL-SECBINFHSA-N 1 2 235.291 0.603 20 30 BCEDLO C[C@H]([NH2+]CCO)c1cccc(C#N)c1O ZINC000866217520 589481064 /nfs/dbraw/zinc/48/10/64/589481064.db2.gz YKMZAACIARSXGL-QMMMGPOBSA-N 1 2 206.245 0.907 20 30 BCEDLO C#CCN(C(=O)[C@@H](O)c1c[nH+]c[nH]1)C1CCCC1 ZINC000866511117 589498363 /nfs/dbraw/zinc/49/83/63/589498363.db2.gz MXEFACOFWSTBLT-LBPRGKRZSA-N 1 2 247.298 0.848 20 30 BCEDLO C=C(C)CNC(=O)/C=C\C[NH+]1CCOCC1 ZINC000867533045 589524563 /nfs/dbraw/zinc/52/45/63/589524563.db2.gz WAFCAIFSVIQZCF-ARJAWSKDSA-N 1 2 224.304 0.567 20 30 BCEDLO C=CCCCNC(=O)/C=C\C[NH+]1CCOCC1 ZINC000867937028 589540810 /nfs/dbraw/zinc/54/08/10/589540810.db2.gz QPNYQTUKFVVGQT-WAYWQWQTSA-N 1 2 238.331 0.957 20 30 BCEDLO C#CCCNC(=O)N(C)Cc1[nH]cc[nH+]1 ZINC000868253904 589553062 /nfs/dbraw/zinc/55/30/62/589553062.db2.gz YVIQIYBQDHVTMN-UHFFFAOYSA-N 1 2 206.249 0.574 20 30 BCEDLO N#Cc1cc(C(=O)N[C@@H]2Cc3c[nH+]cn3C2)co1 ZINC000868699540 589573703 /nfs/dbraw/zinc/57/37/03/589573703.db2.gz WJYJIRBCAXEXAA-SECBINFHSA-N 1 2 242.238 0.702 20 30 BCEDLO N#Cc1cc(C(=O)N[C@H]2Cc3c[nH+]cn3C2)co1 ZINC000868699586 589573749 /nfs/dbraw/zinc/57/37/49/589573749.db2.gz WJYJIRBCAXEXAA-VIFPVBQESA-N 1 2 242.238 0.702 20 30 BCEDLO C=CCONC(=O)/C=C/C[NH+]1CCOCC1 ZINC000868763218 589575632 /nfs/dbraw/zinc/57/56/32/589575632.db2.gz FLZWIASGRKLIQR-ONEGZZNKSA-N 1 2 226.276 0.109 20 30 BCEDLO C#C[C@@H]1CCCN(C(=O)[C@H](O)c2c[nH+]c[nH]2)C1 ZINC000869187520 589592376 /nfs/dbraw/zinc/59/23/76/589592376.db2.gz TXOQZDDYXXAWAL-MWLCHTKSSA-N 1 2 233.271 0.315 20 30 BCEDLO C[C@@H](C#N)N(C(=O)[C@@H](O)c1c[nH+]c[nH]1)C1CC1 ZINC000869254760 589594643 /nfs/dbraw/zinc/59/46/43/589594643.db2.gz VUSFEKKYRGQULE-XVKPBYJWSA-N 1 2 234.259 0.346 20 30 BCEDLO C#CC[C@H]1CCN(C(=O)[C@H](O)c2c[nH+]c[nH]2)C1 ZINC000869393594 589603003 /nfs/dbraw/zinc/60/30/03/589603003.db2.gz OCZLKOJDRBYGGT-GXSJLCMTSA-N 1 2 233.271 0.315 20 30 BCEDLO C[N@@H+]1CC[C@@H](C(=O)NOc2cccc(C#N)c2)C1 ZINC000870689931 589684328 /nfs/dbraw/zinc/68/43/28/589684328.db2.gz DVOCSKRMUJOUBR-LLVKDONJSA-N 1 2 245.282 0.920 20 30 BCEDLO C[N@H+]1CC[C@@H](C(=O)NOc2cccc(C#N)c2)C1 ZINC000870689931 589684329 /nfs/dbraw/zinc/68/43/29/589684329.db2.gz DVOCSKRMUJOUBR-LLVKDONJSA-N 1 2 245.282 0.920 20 30 BCEDLO C#CCNC(=O)NCC[N@H+]1CCOC[C@H]1CC ZINC000871629679 589779344 /nfs/dbraw/zinc/77/93/44/589779344.db2.gz SGCAXUPVEIECNK-LLVKDONJSA-N 1 2 239.319 0.030 20 30 BCEDLO C#CCNC(=O)NCC[N@@H+]1CCOC[C@H]1CC ZINC000871629679 589779345 /nfs/dbraw/zinc/77/93/45/589779345.db2.gz SGCAXUPVEIECNK-LLVKDONJSA-N 1 2 239.319 0.030 20 30 BCEDLO Cc1cc(=O)nc(NN=C2CC[N@@H+](C)[C@H]2C)[nH]1 ZINC000872324072 589912217 /nfs/dbraw/zinc/91/22/17/589912217.db2.gz KFPGRVFNPJDADI-QMMMGPOBSA-N 1 2 235.291 0.983 20 30 BCEDLO Cc1cc(=O)nc(NN=C2CC[N@H+](C)[C@H]2C)[nH]1 ZINC000872324072 589912219 /nfs/dbraw/zinc/91/22/19/589912219.db2.gz KFPGRVFNPJDADI-QMMMGPOBSA-N 1 2 235.291 0.983 20 30 BCEDLO Cc1cc(=O)[nH]c(N=NC2CC[N@H+](C)[C@H]2C)n1 ZINC000872324072 589912222 /nfs/dbraw/zinc/91/22/22/589912222.db2.gz KFPGRVFNPJDADI-QMMMGPOBSA-N 1 2 235.291 0.983 20 30 BCEDLO Cc1cc(=O)[nH]c(N=NC2CC[N@@H+](C)[C@H]2C)n1 ZINC000872324072 589912225 /nfs/dbraw/zinc/91/22/25/589912225.db2.gz KFPGRVFNPJDADI-QMMMGPOBSA-N 1 2 235.291 0.983 20 30 BCEDLO CCn1c[nH+]cc1C=NN[C@H]1CCOC1 ZINC000872415385 589936882 /nfs/dbraw/zinc/93/68/82/589936882.db2.gz GRHFQGWCMNDJMU-VIFPVBQESA-N 1 2 208.265 0.615 20 30 BCEDLO Cc1[nH+]cc(C=NN=c2cc(C)[nH]c(N)n2)n1C ZINC000872421615 589938354 /nfs/dbraw/zinc/93/83/54/589938354.db2.gz QORZJIUWPLHBSA-UHFFFAOYSA-N 1 2 245.290 0.855 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)c2[nH]cnc2C)CC1 ZINC000874468131 590113902 /nfs/dbraw/zinc/11/39/02/590113902.db2.gz DIWHSEJDQKADFF-UHFFFAOYSA-N 1 2 232.287 0.109 20 30 BCEDLO C=CCNC(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000874983349 590158599 /nfs/dbraw/zinc/15/85/99/590158599.db2.gz ZZLYYSJGYMUGED-QMMMGPOBSA-N 1 2 206.249 0.293 20 30 BCEDLO C#CCN(CC#CC)C(=O)[C@H]1COCC[N@H+]1CC ZINC000875371455 590163355 /nfs/dbraw/zinc/16/33/55/590163355.db2.gz GGLAURHNXJOFTK-CYBMUJFWSA-N 1 2 248.326 0.192 20 30 BCEDLO C#CCN(CC#CC)C(=O)[C@H]1COCC[N@@H+]1CC ZINC000875371455 590163356 /nfs/dbraw/zinc/16/33/56/590163356.db2.gz GGLAURHNXJOFTK-CYBMUJFWSA-N 1 2 248.326 0.192 20 30 BCEDLO C#C[C@H](NC(=O)N[C@@H]1Cc2c[nH+]cn2C1)C(C)C ZINC000875593549 590166090 /nfs/dbraw/zinc/16/60/90/590166090.db2.gz FCHXZWVBCPSVLA-PWSUYJOCSA-N 1 2 246.314 0.765 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)[C@@H]1COCC[N@H+]1CC ZINC000875624899 590166543 /nfs/dbraw/zinc/16/65/43/590166543.db2.gz VDVFLPNLDZFVFT-QWRGUYRKSA-N 1 2 224.304 0.187 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)[C@@H]1COCC[N@@H+]1CC ZINC000875624899 590166544 /nfs/dbraw/zinc/16/65/44/590166544.db2.gz VDVFLPNLDZFVFT-QWRGUYRKSA-N 1 2 224.304 0.187 20 30 BCEDLO C=C[C@H](C)ONC(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000875700579 590168854 /nfs/dbraw/zinc/16/88/54/590168854.db2.gz LXVQUOXOVMSVOS-IUCAKERBSA-N 1 2 236.275 0.613 20 30 BCEDLO C#CC[N@@H+](CC)Cc1cn(C)nc1[N+](=O)[O-] ZINC000876638466 590225202 /nfs/dbraw/zinc/22/52/02/590225202.db2.gz AZOMTMJXSWFXCG-UHFFFAOYSA-N 1 2 222.248 0.783 20 30 BCEDLO C#CC[N@H+](CC)Cc1cn(C)nc1[N+](=O)[O-] ZINC000876638466 590225204 /nfs/dbraw/zinc/22/52/04/590225204.db2.gz AZOMTMJXSWFXCG-UHFFFAOYSA-N 1 2 222.248 0.783 20 30 BCEDLO C#CC[C@H]([NH2+]C[C@](C)(OC)C1CC1)C(=O)OC ZINC000877584309 590367399 /nfs/dbraw/zinc/36/73/99/590367399.db2.gz ZSQFXKJSIMXDET-AAEUAGOBSA-N 1 2 239.315 0.956 20 30 BCEDLO C#CC[C@H]([NH2+]C[C@@](C)(OC)C1CC1)C(=O)OC ZINC000877584311 590367811 /nfs/dbraw/zinc/36/78/11/590367811.db2.gz ZSQFXKJSIMXDET-WCQYABFASA-N 1 2 239.315 0.956 20 30 BCEDLO C[C@@H](CCC#N)C[NH+]1CC2(C1)CNC(=O)O2 ZINC000877596330 590369782 /nfs/dbraw/zinc/36/97/82/590369782.db2.gz LDKNHZCYOOTRHX-VIFPVBQESA-N 1 2 223.276 0.720 20 30 BCEDLO COC(=O)CCN(CC#N)Cc1c[nH+]cn1C ZINC000877709438 590398210 /nfs/dbraw/zinc/39/82/10/590398210.db2.gz YRJCNFPRBLBIQS-UHFFFAOYSA-N 1 2 236.275 0.309 20 30 BCEDLO N#Cc1ccc(C[N@H+]2CC[C@@H](O)[C@@H](O)C2)o1 ZINC000877749654 590414285 /nfs/dbraw/zinc/41/42/85/590414285.db2.gz PGEOPISVGBHYKS-MNOVXSKESA-N 1 2 222.244 0.079 20 30 BCEDLO N#Cc1ccc(C[N@@H+]2CC[C@@H](O)[C@@H](O)C2)o1 ZINC000877749654 590414286 /nfs/dbraw/zinc/41/42/86/590414286.db2.gz PGEOPISVGBHYKS-MNOVXSKESA-N 1 2 222.244 0.079 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@@H+]1CCO[C@@H](C)C1 ZINC000877896399 590441662 /nfs/dbraw/zinc/44/16/62/590441662.db2.gz ZFFISXCTCAVOIS-VHSXEESVSA-N 1 2 213.277 0.825 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@H+]1CCO[C@@H](C)C1 ZINC000877896399 590441663 /nfs/dbraw/zinc/44/16/63/590441663.db2.gz ZFFISXCTCAVOIS-VHSXEESVSA-N 1 2 213.277 0.825 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@H+]1C[C@H]2CC[C@@H](C1)O2 ZINC000878151631 590508237 /nfs/dbraw/zinc/50/82/37/590508237.db2.gz BKVCPHWJFXDMTN-OUAUKWLOSA-N 1 2 225.288 0.967 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@@H+]1C[C@H]2CC[C@@H](C1)O2 ZINC000878151631 590508239 /nfs/dbraw/zinc/50/82/39/590508239.db2.gz BKVCPHWJFXDMTN-OUAUKWLOSA-N 1 2 225.288 0.967 20 30 BCEDLO C[N@H+](CCC#N)C[C@@H](O)C[C@@](C)(O)C1CC1 ZINC000878175096 590515818 /nfs/dbraw/zinc/51/58/18/590515818.db2.gz MMDLMZZJIYBYPY-NWDGAFQWSA-N 1 2 226.320 0.744 20 30 BCEDLO C[N@@H+](CCC#N)C[C@@H](O)C[C@@](C)(O)C1CC1 ZINC000878175096 590515820 /nfs/dbraw/zinc/51/58/20/590515820.db2.gz MMDLMZZJIYBYPY-NWDGAFQWSA-N 1 2 226.320 0.744 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@@H+]1CCC2(C1)OCCO2 ZINC000878236646 590527162 /nfs/dbraw/zinc/52/71/62/590527162.db2.gz KEVRLSWBQCAWFL-SNVBAGLBSA-N 1 2 241.287 0.553 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@H+]1CCC2(C1)OCCO2 ZINC000878236646 590527164 /nfs/dbraw/zinc/52/71/64/590527164.db2.gz KEVRLSWBQCAWFL-SNVBAGLBSA-N 1 2 241.287 0.553 20 30 BCEDLO C[C@H](C#N)C[N@@H+](CCn1cnnn1)C1CC1 ZINC000878298148 590536399 /nfs/dbraw/zinc/53/63/99/590536399.db2.gz BIGWWPOIBXOXDQ-SECBINFHSA-N 1 2 220.280 0.297 20 30 BCEDLO C[C@H](C#N)C[N@H+](CCn1cnnn1)C1CC1 ZINC000878298148 590536395 /nfs/dbraw/zinc/53/63/95/590536395.db2.gz BIGWWPOIBXOXDQ-SECBINFHSA-N 1 2 220.280 0.297 20 30 BCEDLO C#CC(C)(C)[N@H+](C)Cc1nnc2c(=O)[nH]ccn12 ZINC000878514290 590584510 /nfs/dbraw/zinc/58/45/10/590584510.db2.gz RIFXQOAVOUHUPG-UHFFFAOYSA-N 1 2 245.286 0.261 20 30 BCEDLO C#CC(C)(C)[N@@H+](C)Cc1nnc2c(=O)[nH]ccn12 ZINC000878514290 590584511 /nfs/dbraw/zinc/58/45/11/590584511.db2.gz RIFXQOAVOUHUPG-UHFFFAOYSA-N 1 2 245.286 0.261 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@@H+]1CC[C@@](F)(CO)C1 ZINC000878568296 590592953 /nfs/dbraw/zinc/59/29/53/590592953.db2.gz JPRCYEVVOGWNJU-ONGXEEELSA-N 1 2 231.267 0.510 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@H+]1CC[C@@](F)(CO)C1 ZINC000878568296 590592955 /nfs/dbraw/zinc/59/29/55/590592955.db2.gz JPRCYEVVOGWNJU-ONGXEEELSA-N 1 2 231.267 0.510 20 30 BCEDLO C=CC[C@H](C)[N@@H+]1CCn2nnc(CO)c2C1 ZINC000878635826 590598406 /nfs/dbraw/zinc/59/84/06/590598406.db2.gz QSBKCXJRERTQLA-VIFPVBQESA-N 1 2 222.292 0.551 20 30 BCEDLO C=CC[C@H](C)[N@H+]1CCn2nnc(CO)c2C1 ZINC000878635826 590598408 /nfs/dbraw/zinc/59/84/08/590598408.db2.gz QSBKCXJRERTQLA-VIFPVBQESA-N 1 2 222.292 0.551 20 30 BCEDLO C#C[C@](C)(CC)[NH2+]CC(=O)N=S(C)(C)=O ZINC000878660073 590604471 /nfs/dbraw/zinc/60/44/71/590604471.db2.gz CZCFNIUKEDZKAI-SNVBAGLBSA-N 1 2 230.333 0.632 20 30 BCEDLO C[C@H](CC#N)[NH2+]C[C@@](O)(C(N)=O)c1ccccc1 ZINC000878821501 590627903 /nfs/dbraw/zinc/62/79/03/590627903.db2.gz ZPCUSJSOTGEXFC-MFKMUULPSA-N 1 2 247.298 0.251 20 30 BCEDLO CC(C)CO[C@H](C)C(N)=[NH+]OCCCO ZINC000127416399 590653367 /nfs/dbraw/zinc/65/33/67/590653367.db2.gz GEGXXEMPZHJVAX-SECBINFHSA-N 1 2 218.297 0.719 20 30 BCEDLO C[N@H+](CC1OCCO1)[C@@H]1CCC[C@H]1C#N ZINC000879312000 590736668 /nfs/dbraw/zinc/73/66/68/590736668.db2.gz ZXKUCVDNUKPBSU-VHSXEESVSA-N 1 2 210.277 0.983 20 30 BCEDLO C[N@@H+](CC1OCCO1)[C@@H]1CCC[C@H]1C#N ZINC000879312000 590736670 /nfs/dbraw/zinc/73/66/70/590736670.db2.gz ZXKUCVDNUKPBSU-VHSXEESVSA-N 1 2 210.277 0.983 20 30 BCEDLO CCSCCO[NH+]=C(N)CN1CCOCC1 ZINC000127848244 590819216 /nfs/dbraw/zinc/81/92/16/590819216.db2.gz UCPFOAGVKLRLLH-UHFFFAOYSA-N 1 2 247.364 0.361 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H]2CS(=O)(=O)C[C@H]2C1 ZINC000879930094 590890894 /nfs/dbraw/zinc/89/08/94/590890894.db2.gz CLBPFKYCPIJXCI-GHMZBOCLSA-N 1 2 227.329 0.376 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H]2CS(=O)(=O)C[C@H]2C1 ZINC000879930094 590890900 /nfs/dbraw/zinc/89/09/00/590890900.db2.gz CLBPFKYCPIJXCI-GHMZBOCLSA-N 1 2 227.329 0.376 20 30 BCEDLO CCC#C[C@@H](C)[NH+]1CCN([S@](C)(=N)=O)CC1 ZINC000879945193 590893090 /nfs/dbraw/zinc/89/30/90/590893090.db2.gz JUTNKRPEVKPVLY-BZNIZROVSA-N 1 2 243.376 0.997 20 30 BCEDLO CC#CCC[NH+]1CCN([S@](C)(=N)=O)CC1 ZINC000879946798 590893451 /nfs/dbraw/zinc/89/34/51/590893451.db2.gz GJUOLWYKAZLCEH-HNNXBMFYSA-N 1 2 229.349 0.609 20 30 BCEDLO C=C(C)[C@@H](CO)[NH+]1CCN([S@@](C)(=N)=O)CC1 ZINC000879945472 590893650 /nfs/dbraw/zinc/89/36/50/590893650.db2.gz OVWVILONNIWNCY-QLJPJBMISA-N 1 2 247.364 0.133 20 30 BCEDLO C#CC[N@H+]1C[C@]2(C)CS(=O)(=O)C[C@]2(C)C1 ZINC000880014984 590910672 /nfs/dbraw/zinc/91/06/72/590910672.db2.gz AKLZCUNJSADRFA-PHIMTYICSA-N 1 2 227.329 0.376 20 30 BCEDLO C#CC[N@@H+]1C[C@]2(C)CS(=O)(=O)C[C@]2(C)C1 ZINC000880014984 590910674 /nfs/dbraw/zinc/91/06/74/590910674.db2.gz AKLZCUNJSADRFA-PHIMTYICSA-N 1 2 227.329 0.376 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)CCOC(C)C)CC1 ZINC000128213243 590931646 /nfs/dbraw/zinc/93/16/46/590931646.db2.gz GCRZNWWCQXNVRE-UHFFFAOYSA-N 1 2 238.331 0.579 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)c2ccc[nH]2)CC1 ZINC000128390241 591018166 /nfs/dbraw/zinc/01/81/66/591018166.db2.gz CAEKZNJSCRWMMI-UHFFFAOYSA-N 1 2 217.272 0.406 20 30 BCEDLO CC#CC[NH2+]Cc1cn(Cc2cnsn2)nn1 ZINC000881301276 591183988 /nfs/dbraw/zinc/18/39/88/591183988.db2.gz QHXKHCPZHMQXNL-UHFFFAOYSA-N 1 2 248.315 0.291 20 30 BCEDLO C=C(Cl)Cn1cc([C@@H]2COCC[NH2+]2)nn1 ZINC000881426333 591203386 /nfs/dbraw/zinc/20/33/86/591203386.db2.gz CLJIUEZDXSCMRA-VIFPVBQESA-N 1 2 228.683 0.692 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)c2cncc(F)c2)CC1 ZINC000129865521 591413644 /nfs/dbraw/zinc/41/36/44/591413644.db2.gz RIKPJVZTMADZBU-UHFFFAOYSA-N 1 2 247.273 0.612 20 30 BCEDLO C=C(C)C[C@@H](CO)NC(=O)CCc1[nH]cc[nH+]1 ZINC000882900619 591470597 /nfs/dbraw/zinc/47/05/97/591470597.db2.gz PAEDVSZNKNZWAX-JTQLQIEISA-N 1 2 237.303 0.786 20 30 BCEDLO N#CCc1ccc(CO[NH+]=C(N)CO)cc1 ZINC000883011596 591510735 /nfs/dbraw/zinc/51/07/35/591510735.db2.gz BDQQCSUTCCJXPN-UHFFFAOYSA-N 1 2 219.244 0.743 20 30 BCEDLO C=C(C)CN(CC)C(=O)[C@@H](C)O[NH+]=C(N)CO ZINC000883010834 591511519 /nfs/dbraw/zinc/51/15/19/591511519.db2.gz CBOSUVFCQIBDGO-SECBINFHSA-N 1 2 243.307 0.290 20 30 BCEDLO Cc1cc(CO[NH+]=C(N)CO)ccc1C#N ZINC000883012300 591512649 /nfs/dbraw/zinc/51/26/49/591512649.db2.gz BCEGNQKKPBCVFR-UHFFFAOYSA-N 1 2 219.244 0.857 20 30 BCEDLO C#CC[N@@H+](CCS(C)(=O)=O)C(C)(C)C ZINC000131558451 591619085 /nfs/dbraw/zinc/61/90/85/591619085.db2.gz JYKONZWMSCRYLY-UHFFFAOYSA-N 1 2 217.334 0.765 20 30 BCEDLO C#CC[N@H+](CCS(C)(=O)=O)C(C)(C)C ZINC000131558451 591619088 /nfs/dbraw/zinc/61/90/88/591619088.db2.gz JYKONZWMSCRYLY-UHFFFAOYSA-N 1 2 217.334 0.765 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)N(CC)CC ZINC000884045507 591824468 /nfs/dbraw/zinc/82/44/68/591824468.db2.gz WSGZWWIUIWZFMQ-VIFPVBQESA-N 1 2 228.292 0.301 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)NCCCCC ZINC000884043701 591825217 /nfs/dbraw/zinc/82/52/17/591825217.db2.gz HEWYAHGCVSALRZ-JTQLQIEISA-N 1 2 242.319 0.739 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)N(C)C(C)C ZINC000884047332 591826370 /nfs/dbraw/zinc/82/63/70/591826370.db2.gz OYABYLCGXSBTPO-VIFPVBQESA-N 1 2 228.292 0.300 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)NC1CCC1 ZINC000884085000 591847295 /nfs/dbraw/zinc/84/72/95/591847295.db2.gz IIZZNLIOOGLISW-VIFPVBQESA-N 1 2 226.276 0.102 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)N1CC[C@H](C)C1 ZINC000884101803 591849912 /nfs/dbraw/zinc/84/99/12/591849912.db2.gz IYRMCPRSHDUKDW-UWVGGRQHSA-N 1 2 240.303 0.301 20 30 BCEDLO CO[C@@H](C)C(N)=[NH+]OC[C@H](O)COC(C)C ZINC000133791200 591857534 /nfs/dbraw/zinc/85/75/34/591857534.db2.gz ZUNKCSZXPLEYSF-DTWKUNHWSA-N 1 2 234.296 0.096 20 30 BCEDLO C=CC[N@@H+](C)CCS(=O)(=O)C(C)C ZINC000133837542 591862699 /nfs/dbraw/zinc/86/26/99/591862699.db2.gz JAKTUOKSDPCFCI-UHFFFAOYSA-N 1 2 205.323 0.927 20 30 BCEDLO C=CC[N@H+](C)CCS(=O)(=O)C(C)C ZINC000133837542 591862700 /nfs/dbraw/zinc/86/27/00/591862700.db2.gz JAKTUOKSDPCFCI-UHFFFAOYSA-N 1 2 205.323 0.927 20 30 BCEDLO C=CC[N@@H+](CC(=O)OCC)CC1(CO)COC1 ZINC000133950066 591870658 /nfs/dbraw/zinc/87/06/58/591870658.db2.gz YDSZSWONPZMTKY-UHFFFAOYSA-N 1 2 243.303 0.046 20 30 BCEDLO C=CC[N@H+](CC(=O)OCC)CC1(CO)COC1 ZINC000133950066 591870660 /nfs/dbraw/zinc/87/06/60/591870660.db2.gz YDSZSWONPZMTKY-UHFFFAOYSA-N 1 2 243.303 0.046 20 30 BCEDLO C#CC[N@H+]1CCC[C@H](Nc2ncc(C=O)cn2)C1 ZINC000884610148 591993355 /nfs/dbraw/zinc/99/33/55/591993355.db2.gz FODYMHUQMUCVSL-LBPRGKRZSA-N 1 2 244.298 0.799 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H](Nc2ncc(C=O)cn2)C1 ZINC000884610148 591993358 /nfs/dbraw/zinc/99/33/58/591993358.db2.gz FODYMHUQMUCVSL-LBPRGKRZSA-N 1 2 244.298 0.799 20 30 BCEDLO C#CC[N@H+]1CCC[C@@H](Nc2ncc(C=O)cn2)C1 ZINC000884610147 591993429 /nfs/dbraw/zinc/99/34/29/591993429.db2.gz FODYMHUQMUCVSL-GFCCVEGCSA-N 1 2 244.298 0.799 20 30 BCEDLO C#CC[N@@H+]1CCC[C@@H](Nc2ncc(C=O)cn2)C1 ZINC000884610147 591993432 /nfs/dbraw/zinc/99/34/32/591993432.db2.gz FODYMHUQMUCVSL-GFCCVEGCSA-N 1 2 244.298 0.799 20 30 BCEDLO N#Cc1cc(F)ccc1CO[NH+]=C(N)CCO ZINC000136067624 592091813 /nfs/dbraw/zinc/09/18/13/592091813.db2.gz FJZOQXHTGZWYPO-UHFFFAOYSA-N 1 2 237.234 0.869 20 30 BCEDLO COC(=O)C[N@H+](C)C[C@@H](O)CC1(C#N)CCC1 ZINC000885937682 592110650 /nfs/dbraw/zinc/11/06/50/592110650.db2.gz HMLFODYHVSKHKO-JTQLQIEISA-N 1 2 240.303 0.536 20 30 BCEDLO COC(=O)C[N@@H+](C)C[C@@H](O)CC1(C#N)CCC1 ZINC000885937682 592110651 /nfs/dbraw/zinc/11/06/51/592110651.db2.gz HMLFODYHVSKHKO-JTQLQIEISA-N 1 2 240.303 0.536 20 30 BCEDLO C#CCCNC(=O)[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000220562172 592317924 /nfs/dbraw/zinc/31/79/24/592317924.db2.gz CRHFPMCFHXMXHO-VIFPVBQESA-N 1 2 217.272 0.654 20 30 BCEDLO C#CCCNC(=O)[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000220562172 592317927 /nfs/dbraw/zinc/31/79/27/592317927.db2.gz CRHFPMCFHXMXHO-VIFPVBQESA-N 1 2 217.272 0.654 20 30 BCEDLO C#CCCC[N@H+]1CCSC[C@H]1C(=O)OC ZINC000887075262 592435106 /nfs/dbraw/zinc/43/51/06/592435106.db2.gz ADGAYMKRCDBLNM-JTQLQIEISA-N 1 2 227.329 0.990 20 30 BCEDLO C#CCCC[N@@H+]1CCSC[C@H]1C(=O)OC ZINC000887075262 592435110 /nfs/dbraw/zinc/43/51/10/592435110.db2.gz ADGAYMKRCDBLNM-JTQLQIEISA-N 1 2 227.329 0.990 20 30 BCEDLO C#CCC1([NH2+]Cc2n[nH]c(=O)[nH]2)CCOCC1 ZINC000887123371 592446427 /nfs/dbraw/zinc/44/64/27/592446427.db2.gz MBNFBMRDWDYDKI-UHFFFAOYSA-N 1 2 236.275 0.172 20 30 BCEDLO O=C1NCCN1CC[NH+]=Cc1ccccc1O ZINC000887272042 592474052 /nfs/dbraw/zinc/47/40/52/592474052.db2.gz FRWIPSKUSNDGGL-LCYFTJDESA-N 1 2 233.271 0.836 20 30 BCEDLO Cn1c[nH+]c(CNC(=O)c2cc(C#N)cn2C)c1 ZINC000890109498 592683350 /nfs/dbraw/zinc/68/33/50/592683350.db2.gz CRAMZYJVGXNMGS-UHFFFAOYSA-N 1 2 243.270 0.560 20 30 BCEDLO C=CCOCC(=O)NCc1cn(C)c[nH+]1 ZINC000890114171 592683988 /nfs/dbraw/zinc/68/39/88/592683988.db2.gz WORDHBVOQGUQPZ-UHFFFAOYSA-N 1 2 209.249 0.239 20 30 BCEDLO C[N@H+](C[C@H](O)CC#N)[C@@H]1CCC[C@H]1C#N ZINC000931477696 634506347 /nfs/dbraw/zinc/50/63/47/634506347.db2.gz ZBMJTSNWYABYRE-HBNTYKKESA-N 1 2 207.277 0.885 20 30 BCEDLO C[N@@H+](C[C@H](O)CC#N)[C@@H]1CCC[C@H]1C#N ZINC000931477696 634506357 /nfs/dbraw/zinc/50/63/57/634506357.db2.gz ZBMJTSNWYABYRE-HBNTYKKESA-N 1 2 207.277 0.885 20 30 BCEDLO C[C@@H](C#N)C(=O)NC(C)(C)C[NH+]1CCOCC1 ZINC000308704842 631357450 /nfs/dbraw/zinc/35/74/50/631357450.db2.gz KMTXJWPHJTTZHL-JTQLQIEISA-N 1 2 239.319 0.373 20 30 BCEDLO CC#CC[N@@H+]1CC(=O)NC[C@@H]1C(C)(C)C ZINC000933824047 631519542 /nfs/dbraw/zinc/51/95/42/631519542.db2.gz HYHRLIYSQPZOLW-SNVBAGLBSA-N 1 2 208.305 0.856 20 30 BCEDLO CC#CC[N@H+]1CC(=O)NC[C@@H]1C(C)(C)C ZINC000933824047 631519545 /nfs/dbraw/zinc/51/95/45/631519545.db2.gz HYHRLIYSQPZOLW-SNVBAGLBSA-N 1 2 208.305 0.856 20 30 BCEDLO C#CCCCCNc1nc(C)[nH+]c(N)n1 ZINC000308892340 631715157 /nfs/dbraw/zinc/71/51/57/631715157.db2.gz RMPUXBSIVNZETL-UHFFFAOYSA-N 1 2 205.265 0.978 20 30 BCEDLO C#CCCCCNc1nc(N)nc(C)[nH+]1 ZINC000308892340 631715160 /nfs/dbraw/zinc/71/51/60/631715160.db2.gz RMPUXBSIVNZETL-UHFFFAOYSA-N 1 2 205.265 0.978 20 30 BCEDLO C#CC1(O)C[NH+](C[C@@H](OC)C2CCCC2)C1 ZINC000934450766 631842288 /nfs/dbraw/zinc/84/22/88/631842288.db2.gz RLVALKOLLYWBJF-GFCCVEGCSA-N 1 2 223.316 0.872 20 30 BCEDLO C=CC[C@H]1CC[N@H+]1[C@H](C)c1nnnn1C ZINC000934462323 631854282 /nfs/dbraw/zinc/85/42/82/631854282.db2.gz SQKZWHSXDQJOOY-BDAKNGLRSA-N 1 2 207.281 0.922 20 30 BCEDLO C=CC[C@H]1CC[N@@H+]1[C@H](C)c1nnnn1C ZINC000934462323 631854284 /nfs/dbraw/zinc/85/42/84/631854284.db2.gz SQKZWHSXDQJOOY-BDAKNGLRSA-N 1 2 207.281 0.922 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1CC[C@@H](O)[C@H](F)C1 ZINC000934574532 631947543 /nfs/dbraw/zinc/94/75/43/631947543.db2.gz UBPSEQISDGPAOV-OPRDCNLKSA-N 1 2 216.256 0.320 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1CC[C@@H](O)[C@H](F)C1 ZINC000934574532 631947549 /nfs/dbraw/zinc/94/75/49/631947549.db2.gz UBPSEQISDGPAOV-OPRDCNLKSA-N 1 2 216.256 0.320 20 30 BCEDLO C#CCC[NH+]1CCN(C(=O)[C@H](F)CC)CC1 ZINC000949693636 632055512 /nfs/dbraw/zinc/05/55/12/632055512.db2.gz QLOKJOLCRYLZEY-LLVKDONJSA-N 1 2 226.295 0.902 20 30 BCEDLO C=C[C@@H](O)C(=O)OCc1cc[nH+]c(N)c1 ZINC000308915199 632425318 /nfs/dbraw/zinc/42/53/18/632425318.db2.gz GZSUCNBTDDQHFY-MRVPVSSYSA-N 1 2 208.217 0.254 20 30 BCEDLO C=C(Cl)CNC(=O)NCc1c[nH+]cn1C ZINC000290596715 632650059 /nfs/dbraw/zinc/65/00/59/632650059.db2.gz AGWZRFWMFCZMHF-UHFFFAOYSA-N 1 2 228.683 0.972 20 30 BCEDLO Cn1ncc(C[NH2+]Cc2cccc(C#N)c2)n1 ZINC000310207468 632708334 /nfs/dbraw/zinc/70/83/34/632708334.db2.gz CVQQMSPSTIRHOH-UHFFFAOYSA-N 1 2 227.271 0.977 20 30 BCEDLO NC(Cc1ccccc1)=[NH+]OCCCO ZINC000154747138 632840404 /nfs/dbraw/zinc/84/04/04/632840404.db2.gz QSFLHFCDTXOXTH-UHFFFAOYSA-N 1 2 208.261 0.900 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1CCNC(=O)C1(C)C ZINC000304250414 635938176 /nfs/dbraw/zinc/93/81/76/635938176.db2.gz QUYKDTWPVDQCMG-SECBINFHSA-N 1 2 225.292 0.125 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1CCNC(=O)C1(C)C ZINC000304250414 635938187 /nfs/dbraw/zinc/93/81/87/635938187.db2.gz QUYKDTWPVDQCMG-SECBINFHSA-N 1 2 225.292 0.125 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1CCN(C)C(=O)C1(C)C ZINC000306024699 635957060 /nfs/dbraw/zinc/95/70/60/635957060.db2.gz MOFUDADDDHCILB-SNVBAGLBSA-N 1 2 239.319 0.468 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1CCN(C)C(=O)C1(C)C ZINC000306024699 635957062 /nfs/dbraw/zinc/95/70/62/635957062.db2.gz MOFUDADDDHCILB-SNVBAGLBSA-N 1 2 239.319 0.468 20 30 BCEDLO O=C1[C@H]([NH2+]Cc2ccco2)CCCN1O ZINC000895164304 636111091 /nfs/dbraw/zinc/11/10/91/636111091.db2.gz CDJHDMDBPIYADX-SECBINFHSA-N 1 2 210.233 0.749 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CCC(OC)OC ZINC000852161127 633727032 /nfs/dbraw/zinc/72/70/32/633727032.db2.gz FRPFCWXAMXFMAN-JTQLQIEISA-N 1 2 213.277 0.329 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CCC(OC)OC ZINC000852161127 633727036 /nfs/dbraw/zinc/72/70/36/633727036.db2.gz FRPFCWXAMXFMAN-JTQLQIEISA-N 1 2 213.277 0.329 20 30 BCEDLO C[C@@H]([NH2+]CC1(C#N)CC1)c1cnnn1C ZINC000926875384 633763566 /nfs/dbraw/zinc/76/35/66/633763566.db2.gz ZFLXBRWIOODJJD-MRVPVSSYSA-N 1 2 205.265 0.769 20 30 BCEDLO Nc1ncc(C=[NH+]OC2CCOCC2)cn1 ZINC000309525257 633945275 /nfs/dbraw/zinc/94/52/75/633945275.db2.gz CKDZAXQWRBUPDX-UHFFFAOYSA-N 1 2 222.248 0.588 20 30 BCEDLO C#CCNC(=O)C(C)(C)n1c[nH+]c(C)c1 ZINC000895483310 636153165 /nfs/dbraw/zinc/15/31/65/636153165.db2.gz NYBSVDCMBRDNHP-UHFFFAOYSA-N 1 2 205.261 0.676 20 30 BCEDLO C#CCOCC[N@@H+]1Cc2nc(C)[nH]c(=O)c2C1 ZINC000931310951 634325570 /nfs/dbraw/zinc/32/55/70/634325570.db2.gz DALHBXAYHOZGBA-UHFFFAOYSA-N 1 2 233.271 0.456 20 30 BCEDLO C#CCOCC[N@H+]1Cc2nc(C)[nH]c(=O)c2C1 ZINC000931310951 634325575 /nfs/dbraw/zinc/32/55/75/634325575.db2.gz DALHBXAYHOZGBA-UHFFFAOYSA-N 1 2 233.271 0.456 20 30 BCEDLO N#CC[C@H](NC(=O)Cn1cc[nH+]c1)C(F)(F)F ZINC000928803575 636369826 /nfs/dbraw/zinc/36/98/26/636369826.db2.gz STKFPVOCJHACKF-ZETCQYMHSA-N 1 2 246.192 0.844 20 30 BCEDLO C[C@@H](CC#N)NC(=O)/C=C\C[NH+]1CCOCC1 ZINC000865054038 636800963 /nfs/dbraw/zinc/80/09/63/636800963.db2.gz NZTTYXYGQYOVER-QUCGXOGASA-N 1 2 237.303 0.293 20 30 BCEDLO C[C@@H]1C[C@@H](NCC#N)CN1C(=O)Cc1[nH]cc[nH+]1 ZINC000989609777 636867611 /nfs/dbraw/zinc/86/76/11/636867611.db2.gz RVICQNMYCNGDIJ-NXEZZACHSA-N 1 2 247.302 0.055 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H](NC(=O)c2ccns2)C1 ZINC001014602053 636974480 /nfs/dbraw/zinc/97/44/80/636974480.db2.gz QILNTSPMVGBATG-JTQLQIEISA-N 1 2 249.339 0.971 20 30 BCEDLO CC#CC[N@H+]1CC[C@H](NC(=O)c2ccns2)C1 ZINC001014602053 636974485 /nfs/dbraw/zinc/97/44/85/636974485.db2.gz QILNTSPMVGBATG-JTQLQIEISA-N 1 2 249.339 0.971 20 30 BCEDLO C#CCN(C(=O)NCCn1cc[nH+]c1)C(C)C ZINC000905145295 637654613 /nfs/dbraw/zinc/65/46/13/637654613.db2.gz NNEVWXZYUOLTLT-UHFFFAOYSA-N 1 2 234.303 0.936 20 30 BCEDLO C=CC[C@H]([NH2+]CC[C@@]1(O)CCOC1)C(=O)OC ZINC000905779023 637908539 /nfs/dbraw/zinc/90/85/39/637908539.db2.gz LPQJZTQINUHRBM-CMPLNLGQSA-N 1 2 243.303 0.235 20 30 BCEDLO C=CC[C@@H]([NH2+]CC1(C)COC1)C(=O)OC ZINC000905761801 637917634 /nfs/dbraw/zinc/91/76/34/637917634.db2.gz ZSXXXMFNRSJCHS-SECBINFHSA-N 1 2 213.277 0.730 20 30 BCEDLO C#C[C@@H](NC(=O)Cc1c[nH]c[nH+]1)[C@@H]1CCCO1 ZINC000907489298 638389252 /nfs/dbraw/zinc/38/92/52/638389252.db2.gz XXPVGDGXRVBFFL-MNOVXSKESA-N 1 2 233.271 0.249 20 30 BCEDLO C#C[C@H](NC(=O)Cc1c[nH]c[nH+]1)[C@@H]1CCCO1 ZINC000907489300 638390104 /nfs/dbraw/zinc/39/01/04/638390104.db2.gz XXPVGDGXRVBFFL-QWRGUYRKSA-N 1 2 233.271 0.249 20 30 BCEDLO C=C(C)CNC(=O)/C=C(\C)C[NH+]1CCOCC1 ZINC000907520678 638402999 /nfs/dbraw/zinc/40/29/99/638402999.db2.gz HCCMQRPEJBHZPO-XYOKQWHBSA-N 1 2 238.331 0.957 20 30 BCEDLO C=C[C@@H]1OCC[C@H]1NC(=O)Cc1c[nH]c[nH+]1 ZINC000908995758 639118214 /nfs/dbraw/zinc/11/82/14/639118214.db2.gz AMVFSRQAVFUFEV-ZJUUUORDSA-N 1 2 221.260 0.412 20 30 BCEDLO N#CC[C@@H](O)C[N@@H+]1CCc2ncsc2C1 ZINC000930252172 639660881 /nfs/dbraw/zinc/66/08/81/639660881.db2.gz QDGBCRPTKSEUTG-MRVPVSSYSA-N 1 2 223.301 0.776 20 30 BCEDLO N#CC[C@@H](O)C[N@H+]1CCc2ncsc2C1 ZINC000930252172 639660885 /nfs/dbraw/zinc/66/08/85/639660885.db2.gz QDGBCRPTKSEUTG-MRVPVSSYSA-N 1 2 223.301 0.776 20 30 BCEDLO C#CC1CCN(C(=O)Cc2c[nH+]c[nH]2)CC1 ZINC000911546565 639662904 /nfs/dbraw/zinc/66/29/04/639662904.db2.gz DCSFLBQRUZVYBK-UHFFFAOYSA-N 1 2 217.272 0.824 20 30 BCEDLO COCC[N@@H+](Cc1ccccn1)C[C@H](O)CC#N ZINC000930485302 639775695 /nfs/dbraw/zinc/77/56/95/639775695.db2.gz SFICNOGEAJUZLB-CYBMUJFWSA-N 1 2 249.314 0.805 20 30 BCEDLO COCC[N@H+](Cc1ccccn1)C[C@H](O)CC#N ZINC000930485302 639775703 /nfs/dbraw/zinc/77/57/03/639775703.db2.gz SFICNOGEAJUZLB-CYBMUJFWSA-N 1 2 249.314 0.805 20 30 BCEDLO C=C(C[NH+](C)C)C(=O)N=c1nc(C)[nH]n1CC ZINC000912165499 639987257 /nfs/dbraw/zinc/98/72/57/639987257.db2.gz QPMXRBPUAJYNFT-UHFFFAOYSA-N 1 2 237.307 0.085 20 30 BCEDLO C=CCCNC(=O)/C=C(/C)C[NH+]1CCOCC1 ZINC000912378171 640033790 /nfs/dbraw/zinc/03/37/90/640033790.db2.gz BZUKHTHAAVOCMI-BENRWUELSA-N 1 2 238.331 0.957 20 30 BCEDLO C#CCN(C(=O)CCc1[nH]cc[nH+]1)C1CSC1 ZINC000912365326 640041557 /nfs/dbraw/zinc/04/15/57/640041557.db2.gz LJRWJARBIKCCNT-UHFFFAOYSA-N 1 2 249.339 0.920 20 30 BCEDLO C#CCNC(=O)CC[N@@H+]1CCC[C@H]1c1nnc[nH]1 ZINC000931139810 640077083 /nfs/dbraw/zinc/07/70/83/640077083.db2.gz CPPOTQIUPPJHGF-JTQLQIEISA-N 1 2 247.302 0.081 20 30 BCEDLO C#CCNC(=O)CC[N@H+]1CCC[C@H]1c1nnc[nH]1 ZINC000931139810 640077087 /nfs/dbraw/zinc/07/70/87/640077087.db2.gz CPPOTQIUPPJHGF-JTQLQIEISA-N 1 2 247.302 0.081 20 30 BCEDLO C#CC1(O)CC[NH+]([C@@H](C)C(=O)OCCC)CC1 ZINC000931144563 640077693 /nfs/dbraw/zinc/07/76/93/640077693.db2.gz ZZYPZJKVKAMCJW-NSHDSACASA-N 1 2 239.315 0.788 20 30 BCEDLO C#CC1(O)CC[NH+]([C@@H](C)c2nccc(N)n2)CC1 ZINC000931149945 640077799 /nfs/dbraw/zinc/07/77/99/640077799.db2.gz UQDBLYSDSNQRGW-JTQLQIEISA-N 1 2 246.314 0.580 20 30 BCEDLO C#C[C@@H](NC(=O)Cc1c[nH]c[nH+]1)C1CCOCC1 ZINC000912692800 640167197 /nfs/dbraw/zinc/16/71/97/640167197.db2.gz MFNXBCAFRIXXAO-GFCCVEGCSA-N 1 2 247.298 0.497 20 30 BCEDLO C[C@]1(C#N)CCN(C(=O)Cc2c[nH+]c[nH]2)C1 ZINC000912707525 640173492 /nfs/dbraw/zinc/17/34/92/640173492.db2.gz VOHIDCHUOVGGQT-LLVKDONJSA-N 1 2 218.260 0.714 20 30 BCEDLO C[C@@]1(C#N)CCN(C(=O)Cc2c[nH+]c[nH]2)C1 ZINC000912707526 640173829 /nfs/dbraw/zinc/17/38/29/640173829.db2.gz VOHIDCHUOVGGQT-NSHDSACASA-N 1 2 218.260 0.714 20 30 BCEDLO CC1(C)CNC(=O)[C@@H]1[NH2+]Cc1ccncc1C#N ZINC000931656162 640304020 /nfs/dbraw/zinc/30/40/20/640304020.db2.gz NYWHLGPOHWEFEW-NSHDSACASA-N 1 2 244.298 0.567 20 30 BCEDLO N#CC[C@@H](O)C[N@@H+]1CCc2nc[nH]c2C12CCC2 ZINC000931680384 640312129 /nfs/dbraw/zinc/31/21/29/640312129.db2.gz VCSNQVJPEIWVMB-SNVBAGLBSA-N 1 2 246.314 0.922 20 30 BCEDLO N#CC[C@@H](O)C[N@H+]1CCc2nc[nH]c2C12CCC2 ZINC000931680384 640312138 /nfs/dbraw/zinc/31/21/38/640312138.db2.gz VCSNQVJPEIWVMB-SNVBAGLBSA-N 1 2 246.314 0.922 20 30 BCEDLO N#Cc1cncc(C[N@H+]2CC=C[C@H]2CO)c1 ZINC000931702122 640324917 /nfs/dbraw/zinc/32/49/17/640324917.db2.gz BJRBEMNWLGWYJR-LBPRGKRZSA-N 1 2 215.256 0.686 20 30 BCEDLO N#Cc1cncc(C[N@@H+]2CC=C[C@H]2CO)c1 ZINC000931702122 640324920 /nfs/dbraw/zinc/32/49/20/640324920.db2.gz BJRBEMNWLGWYJR-LBPRGKRZSA-N 1 2 215.256 0.686 20 30 BCEDLO C[C@H](C#N)C(=O)N1CC[NH2+][C@@H](c2cn[nH]c2)C1 ZINC000913448314 640373666 /nfs/dbraw/zinc/37/36/66/640373666.db2.gz SUJCBUCWZRXDIM-PSASIEDQSA-N 1 2 233.275 0.042 20 30 BCEDLO CC(C)(O)C[C@H](O)C[N@@H+]1CCC[C@@H](C#N)C1 ZINC000932149708 640440297 /nfs/dbraw/zinc/44/02/97/640440297.db2.gz KLRWATSVJHAGGF-QWRGUYRKSA-N 1 2 226.320 0.744 20 30 BCEDLO CC(C)(O)C[C@H](O)C[N@H+]1CCC[C@@H](C#N)C1 ZINC000932149708 640440303 /nfs/dbraw/zinc/44/03/03/640440303.db2.gz KLRWATSVJHAGGF-QWRGUYRKSA-N 1 2 226.320 0.744 20 30 BCEDLO C#CCNC(=O)C[N@H+]1CCC[C@@H]1c1ccnn1C ZINC000932274862 640468914 /nfs/dbraw/zinc/46/89/14/640468914.db2.gz KUFYXTCQKHUNAM-GFCCVEGCSA-N 1 2 246.314 0.306 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1CCC[C@@H]1c1ccnn1C ZINC000932274862 640468915 /nfs/dbraw/zinc/46/89/15/640468915.db2.gz KUFYXTCQKHUNAM-GFCCVEGCSA-N 1 2 246.314 0.306 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)c2cc[n+]([O-])cc2)C1 ZINC001030074542 640577406 /nfs/dbraw/zinc/57/74/06/640577406.db2.gz WGICYNRMTPBWMT-UHFFFAOYSA-N 1 2 247.298 0.310 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)Cn2cccn2)C1 ZINC001030106088 640596811 /nfs/dbraw/zinc/59/68/11/640596811.db2.gz VWFDLQMUMSSXDN-UHFFFAOYSA-N 1 2 234.303 0.260 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2cc(CC)n[nH]2)C1 ZINC001030119185 640610678 /nfs/dbraw/zinc/61/06/78/640610678.db2.gz POIOZYKLVJDJNO-UHFFFAOYSA-N 1 2 246.314 0.409 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)C[C@@H]2CCCO2)C1 ZINC001030121983 640611983 /nfs/dbraw/zinc/61/19/83/640611983.db2.gz YSSXKMDFNDSWRP-LBPRGKRZSA-N 1 2 238.331 0.932 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2cc(C)n[nH]2)C1 ZINC001030136135 640626203 /nfs/dbraw/zinc/62/62/03/640626203.db2.gz DLUPTSZVFDZXJX-UHFFFAOYSA-N 1 2 232.287 0.155 20 30 BCEDLO C#C[C@H](C)[NH2+]Cc1ccc(S(N)(=O)=O)o1 ZINC000166505403 640644355 /nfs/dbraw/zinc/64/43/55/640644355.db2.gz FDIXAGJQXBQHRL-ZETCQYMHSA-N 1 2 228.273 0.038 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)C[C@H]2CCOC2)C1 ZINC001030170745 640652837 /nfs/dbraw/zinc/65/28/37/640652837.db2.gz VNUMBODMOFYHCA-LLVKDONJSA-N 1 2 238.331 0.790 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)[C@H]2CCCCO2)C1 ZINC001030216941 640690404 /nfs/dbraw/zinc/69/04/04/640690404.db2.gz AQJLLLJOCNHVKQ-GFCCVEGCSA-N 1 2 236.315 0.379 20 30 BCEDLO C=CCC[NH+]1CC(NC(=O)c2cnn(CC)n2)C1 ZINC001030280673 640727179 /nfs/dbraw/zinc/72/71/79/640727179.db2.gz DRWVQXJWUAMSBK-UHFFFAOYSA-N 1 2 249.318 0.288 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2cccnc2C)C1 ZINC001030875740 641394921 /nfs/dbraw/zinc/39/49/21/641394921.db2.gz ZEUQCWGAVHWBJF-UHFFFAOYSA-N 1 2 243.310 0.827 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)C[C@H]2C[C@H]2C)C1 ZINC001030901934 641410128 /nfs/dbraw/zinc/41/01/28/641410128.db2.gz JDLJNKFAOWWVBM-GHMZBOCLSA-N 1 2 220.316 0.856 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2ccn(C)c2C)C1 ZINC001030915157 641420550 /nfs/dbraw/zinc/42/05/50/641420550.db2.gz AKPGVFUPHFFMEY-UHFFFAOYSA-N 1 2 245.326 0.771 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)[C@@H]2C[C@H]2CC)C1 ZINC001030978220 641555863 /nfs/dbraw/zinc/55/58/63/641555863.db2.gz BZFKGODOGOHUMR-ZYHUDNBSSA-N 1 2 220.316 0.856 20 30 BCEDLO C#CC[N@@H+](CC)C[C@H]1CCCS1(=O)=O ZINC000929785692 641557662 /nfs/dbraw/zinc/55/76/62/641557662.db2.gz CNPYIAITESBNEF-SNVBAGLBSA-N 1 2 215.318 0.519 20 30 BCEDLO C#CC[N@H+](CC)C[C@H]1CCCS1(=O)=O ZINC000929785692 641557668 /nfs/dbraw/zinc/55/76/68/641557668.db2.gz CNPYIAITESBNEF-SNVBAGLBSA-N 1 2 215.318 0.519 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)Cn2nccc2C)C1 ZINC001031029479 641600787 /nfs/dbraw/zinc/60/07/87/641600787.db2.gz QHSZSPWPPHROAO-UHFFFAOYSA-N 1 2 248.330 0.568 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2ccn(CC)n2)C1 ZINC001031048752 641646101 /nfs/dbraw/zinc/64/61/01/641646101.db2.gz OMVRTNUSXUWYMD-UHFFFAOYSA-N 1 2 246.314 0.340 20 30 BCEDLO C=C(C)[C@@H]1OCC[C@@H]1C(=O)NC1C[NH+](CC)C1 ZINC001031088883 641693668 /nfs/dbraw/zinc/69/36/68/641693668.db2.gz OCYQHYAASFNMMI-RYUDHWBXSA-N 1 2 238.331 0.788 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)Cc2ccco2)C1 ZINC001031128603 641723045 /nfs/dbraw/zinc/72/30/45/641723045.db2.gz OXRWOAFYDSODTI-UHFFFAOYSA-N 1 2 232.283 0.646 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)[C@H]2CCO[C@@H]2C)C1 ZINC001031147820 641736852 /nfs/dbraw/zinc/73/68/52/641736852.db2.gz ZHKWUCOUHDJOQH-PWSUYJOCSA-N 1 2 238.331 0.788 20 30 BCEDLO C=C(C)CC[NH+]1CC(NC(=O)Cc2nnc[nH]2)C1 ZINC001031231127 641832586 /nfs/dbraw/zinc/83/25/86/641832586.db2.gz RGOWXCDTXYKBLG-UHFFFAOYSA-N 1 2 249.318 0.114 20 30 BCEDLO C=C(C)C[NH+]1CCN(C(=O)c2cncn2C)CC1 ZINC000949128231 641834475 /nfs/dbraw/zinc/83/44/75/641834475.db2.gz YWRZCDQVQXFRIK-UHFFFAOYSA-N 1 2 248.330 0.754 20 30 BCEDLO N#Cc1ccc(CO[NH+]=C(N)CCO)cc1F ZINC000190130187 641843648 /nfs/dbraw/zinc/84/36/48/641843648.db2.gz PSMMOACHJWQLDD-UHFFFAOYSA-N 1 2 237.234 0.869 20 30 BCEDLO C#Cc1ccc(C(=O)NC2C[NH+](CC)C2)nc1 ZINC001031278918 641871107 /nfs/dbraw/zinc/87/11/07/641871107.db2.gz FSPDQMWCDUZSQT-UHFFFAOYSA-N 1 2 229.283 0.497 20 30 BCEDLO C#Cc1ccc(C(=O)NC2C[NH+](CC)C2)cn1 ZINC001031279555 641871534 /nfs/dbraw/zinc/87/15/34/641871534.db2.gz IQQUPNBGYWQLTD-UHFFFAOYSA-N 1 2 229.283 0.497 20 30 BCEDLO C#CCCCC(=O)N[C@@H](C)C[NH+]1CCOCC1 ZINC000191936898 641951851 /nfs/dbraw/zinc/95/18/51/641951851.db2.gz CYBGALHXCDRNIA-LBPRGKRZSA-N 1 2 238.331 0.627 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2ccnc(C)n2)C1 ZINC001031404672 642081905 /nfs/dbraw/zinc/08/19/05/642081905.db2.gz ZWTWJCFJBJBWIM-UHFFFAOYSA-N 1 2 244.298 0.222 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)Cc2ccc[nH]2)C1 ZINC001031415796 642110457 /nfs/dbraw/zinc/11/04/57/642110457.db2.gz FQMRRYWMVXIQSJ-UHFFFAOYSA-N 1 2 233.315 0.934 20 30 BCEDLO C=CCC[NH+]1CC(NC(=O)c2nonc2C)C1 ZINC001031479610 642198457 /nfs/dbraw/zinc/19/84/57/642198457.db2.gz KCPIHOBRNNETJQ-UHFFFAOYSA-N 1 2 236.275 0.368 20 30 BCEDLO CC[C@@H](CC#N)[NH2+]CCS(=O)(=O)CC ZINC000233869504 642704314 /nfs/dbraw/zinc/70/43/14/642704314.db2.gz HTLGKUKTDVOOHT-VIFPVBQESA-N 1 2 218.322 0.703 20 30 BCEDLO C#CC[N@H+]1CC[C@H](NC(=O)c2ocnc2CC)C1 ZINC001015674870 642920463 /nfs/dbraw/zinc/92/04/63/642920463.db2.gz KSTAWCJKFYGVRR-JTQLQIEISA-N 1 2 247.298 0.674 20 30 BCEDLO C#CC[N@@H+]1CC[C@H](NC(=O)c2ocnc2CC)C1 ZINC001015674870 642920470 /nfs/dbraw/zinc/92/04/70/642920470.db2.gz KSTAWCJKFYGVRR-JTQLQIEISA-N 1 2 247.298 0.674 20 30 BCEDLO C#CC[N@H+]1CC[C@@H](NC(=O)c2ocnc2CC)C1 ZINC001015674871 642924169 /nfs/dbraw/zinc/92/41/69/642924169.db2.gz KSTAWCJKFYGVRR-SNVBAGLBSA-N 1 2 247.298 0.674 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H](NC(=O)c2ocnc2CC)C1 ZINC001015674871 642924174 /nfs/dbraw/zinc/92/41/74/642924174.db2.gz KSTAWCJKFYGVRR-SNVBAGLBSA-N 1 2 247.298 0.674 20 30 BCEDLO C#CC[N@H+]1CC[C@H](NC(=O)c2oncc2C)C1 ZINC001015934174 642942569 /nfs/dbraw/zinc/94/25/69/642942569.db2.gz MMZYRQJSEYHCKV-JTQLQIEISA-N 1 2 233.271 0.420 20 30 BCEDLO C#CC[N@@H+]1CC[C@H](NC(=O)c2oncc2C)C1 ZINC001015934174 642942577 /nfs/dbraw/zinc/94/25/77/642942577.db2.gz MMZYRQJSEYHCKV-JTQLQIEISA-N 1 2 233.271 0.420 20 30 BCEDLO C#CC[N@H+]1C[C@H]2CC[C@@H](C1)N2C(=O)[C@H]1C[C@H]1C 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C[C@H](CC#N)[NH2+]C[C@H]1CCCS1(=O)=O ZINC000087971497 643686520 /nfs/dbraw/zinc/68/65/20/643686520.db2.gz RKYCQSIMWXDTMO-RKDXNWHRSA-N 1 2 216.306 0.455 20 30 BCEDLO C=C(C)C[C@@H](CO)NC(=O)Cc1[nH]cc[nH+]1 ZINC000922736114 644077592 /nfs/dbraw/zinc/07/75/92/644077592.db2.gz DLGKALWNUMWWDP-VIFPVBQESA-N 1 2 223.276 0.396 20 30 BCEDLO C#CC[N@H+]1CCC[C@@H](NC(=O)[C@@H]2CCC(=O)C2)C1 ZINC000923554634 644498182 /nfs/dbraw/zinc/49/81/82/644498182.db2.gz PWLKJOWUQAHCOX-VXGBXAGGSA-N 1 2 248.326 0.569 20 30 BCEDLO C#CC[N@@H+]1CCC[C@@H](NC(=O)[C@@H]2CCC(=O)C2)C1 ZINC000923554634 644498188 /nfs/dbraw/zinc/49/81/88/644498188.db2.gz PWLKJOWUQAHCOX-VXGBXAGGSA-N 1 2 248.326 0.569 20 30 BCEDLO C#CC[N@H+]1CCC[C@H](NC(=O)C2CC(=O)C2)C1 ZINC000923565859 644505439 /nfs/dbraw/zinc/50/54/39/644505439.db2.gz GVKMBWZXFUOYSZ-NSHDSACASA-N 1 2 234.299 0.179 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H](NC(=O)C2CC(=O)C2)C1 ZINC000923565859 644505444 /nfs/dbraw/zinc/50/54/44/644505444.db2.gz GVKMBWZXFUOYSZ-NSHDSACASA-N 1 2 234.299 0.179 20 30 BCEDLO C=C(Cl)C[N@H+](CCO)CCN1CCOCC1 ZINC000749406711 644591946 /nfs/dbraw/zinc/59/19/46/644591946.db2.gz RNXZJNGHVBQIHU-UHFFFAOYSA-N 1 2 248.754 0.365 20 30 BCEDLO C=C(Cl)C[N@@H+](CCO)CCN1CCOCC1 ZINC000749406711 644591951 /nfs/dbraw/zinc/59/19/51/644591951.db2.gz RNXZJNGHVBQIHU-UHFFFAOYSA-N 1 2 248.754 0.365 20 30 BCEDLO C=CCCN1CC[NH+](CC[S@](C)=O)CC1 ZINC000755951366 644622649 /nfs/dbraw/zinc/62/26/49/644622649.db2.gz BEKFXFVFZCZANS-HNNXBMFYSA-N 1 2 230.377 0.559 20 30 BCEDLO COCC#CC[N@@H+]1CCN2C(=O)OCC[C@H]2C1 ZINC000764448044 644657519 /nfs/dbraw/zinc/65/75/19/644657519.db2.gz VDTMLAAKRAXGIQ-NSHDSACASA-N 1 2 238.287 0.163 20 30 BCEDLO COCC#CC[N@H+]1CCN2C(=O)OCC[C@H]2C1 ZINC000764448044 644657521 /nfs/dbraw/zinc/65/75/21/644657521.db2.gz VDTMLAAKRAXGIQ-NSHDSACASA-N 1 2 238.287 0.163 20 30 BCEDLO CC#CCC[N@@H+]1CCO[C@@H](C(=O)OCC)C1 ZINC000764960189 644660139 /nfs/dbraw/zinc/66/01/39/644660139.db2.gz KWNPIWUGQUQNHR-LLVKDONJSA-N 1 2 225.288 0.664 20 30 BCEDLO CC#CCC[N@H+]1CCO[C@@H](C(=O)OCC)C1 ZINC000764960189 644660142 /nfs/dbraw/zinc/66/01/42/644660142.db2.gz KWNPIWUGQUQNHR-LLVKDONJSA-N 1 2 225.288 0.664 20 30 BCEDLO C=CC[NH+]1CCN(C(=O)c2[nH]cnc2C)CC1 ZINC000957947577 644761870 /nfs/dbraw/zinc/76/18/70/644761870.db2.gz FTYABZWLMFLJLW-UHFFFAOYSA-N 1 2 234.303 0.662 20 30 BCEDLO C=C(Cl)C[N@H+]1CC[C@H](NC(C)=O)C1 ZINC000817282375 644969238 /nfs/dbraw/zinc/96/92/38/644969238.db2.gz FYJOXCNZWYJNFR-VIFPVBQESA-N 1 2 202.685 0.949 20 30 BCEDLO C=C(Cl)C[N@@H+]1CC[C@H](NC(C)=O)C1 ZINC000817282375 644969244 /nfs/dbraw/zinc/96/92/44/644969244.db2.gz FYJOXCNZWYJNFR-VIFPVBQESA-N 1 2 202.685 0.949 20 30 BCEDLO Cc1[nH+]c[nH]c1CNC(=O)C#CC(C)C ZINC000829493992 645109684 /nfs/dbraw/zinc/10/96/84/645109684.db2.gz WMOKRKLOPFSLRT-UHFFFAOYSA-N 1 2 205.261 0.994 20 30 BCEDLO C#CC1CC[NH+](Cc2nnnn2C2CC2)CC1 ZINC000830300940 645118250 /nfs/dbraw/zinc/11/82/50/645118250.db2.gz DQBGJKNWPZLPKT-UHFFFAOYSA-N 1 2 231.303 0.853 20 30 BCEDLO C#CCOC(=O)Cc1cn2c([nH+]1)CCCC2 ZINC000845449013 645362726 /nfs/dbraw/zinc/36/27/26/645362726.db2.gz ZXIJRCPJEHGMRW-UHFFFAOYSA-N 1 2 218.256 0.938 20 30 BCEDLO C[N@@H+]1CCC[C@@H]1C(=O)n1ncc(C#N)c1N ZINC000869368541 645741593 /nfs/dbraw/zinc/74/15/93/645741593.db2.gz LEYIZLHHLQLSFX-MRVPVSSYSA-N 1 2 219.248 0.071 20 30 BCEDLO C[N@H+]1CCC[C@@H]1C(=O)n1ncc(C#N)c1N ZINC000869368541 645741597 /nfs/dbraw/zinc/74/15/97/645741597.db2.gz LEYIZLHHLQLSFX-MRVPVSSYSA-N 1 2 219.248 0.071 20 30 BCEDLO C=CCC[N@@H+](C)Cc1nnc2c(=O)n(C)ccn12 ZINC000878490317 645815871 /nfs/dbraw/zinc/81/58/71/645815871.db2.gz HRHWINULVMHHAB-UHFFFAOYSA-N 1 2 247.302 0.436 20 30 BCEDLO C=CCC[N@H+](C)Cc1nnc2c(=O)n(C)ccn12 ZINC000878490317 645815875 /nfs/dbraw/zinc/81/58/75/645815875.db2.gz HRHWINULVMHHAB-UHFFFAOYSA-N 1 2 247.302 0.436 20 30 BCEDLO C#CC[C@@H]1CCN(c2nc[nH+]c(N)c2OC)C1 ZINC000884595939 645876846 /nfs/dbraw/zinc/87/68/46/645876846.db2.gz QUPCIXRSMAPOKX-SECBINFHSA-N 1 2 232.287 0.917 20 30 BCEDLO C#CC[C@@H]1CCN(c2[nH+]cnc(N)c2OC)C1 ZINC000884595939 645876848 /nfs/dbraw/zinc/87/68/48/645876848.db2.gz QUPCIXRSMAPOKX-SECBINFHSA-N 1 2 232.287 0.917 20 30 BCEDLO C#CCC[NH2+][C@@H](C[C@@H]1CCCO1)C(=O)OC ZINC000886944541 645892495 /nfs/dbraw/zinc/89/24/95/645892495.db2.gz RZRLMXUVKIBQFT-QWRGUYRKSA-N 1 2 225.288 0.710 20 30 BCEDLO C[N@H+](Cc1cncc(C#N)c1)[C@H]1CCNC1=O ZINC000930104451 646436377 /nfs/dbraw/zinc/43/63/77/646436377.db2.gz CQHYEZNNUWWSQZ-NSHDSACASA-N 1 2 230.271 0.274 20 30 BCEDLO C[N@@H+](Cc1cncc(C#N)c1)[C@H]1CCNC1=O ZINC000930104451 646436383 /nfs/dbraw/zinc/43/63/83/646436383.db2.gz CQHYEZNNUWWSQZ-NSHDSACASA-N 1 2 230.271 0.274 20 30 BCEDLO C#CC1(O)C[NH+](CCCC(C)(C)C#N)C1 ZINC000934449085 711586753 /nfs/dbraw/zinc/58/67/53/711586753.db2.gz YTRVNSXVEMCMGB-UHFFFAOYSA-N 1 2 206.289 0.996 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2cc(C)sn2)C1 ZINC001030258144 711829632 /nfs/dbraw/zinc/82/96/32/711829632.db2.gz OJTWHKPWUKOUGY-UHFFFAOYSA-N 1 2 249.339 0.889 20 30 BCEDLO C=CC[N@@H+]1CCO[C@@H](CNC(=O)C2CC2)C1 ZINC001035266422 712123362 /nfs/dbraw/zinc/12/33/62/712123362.db2.gz PRYWOJFSUHYDOP-NSHDSACASA-N 1 2 224.304 0.399 20 30 BCEDLO C=CC[N@H+]1CCO[C@@H](CNC(=O)C2CC2)C1 ZINC001035266422 712123368 /nfs/dbraw/zinc/12/33/68/712123368.db2.gz PRYWOJFSUHYDOP-NSHDSACASA-N 1 2 224.304 0.399 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1CCO[C@@H](C(C)(C)C)C1 ZINC000708881112 712202902 /nfs/dbraw/zinc/20/29/02/712202902.db2.gz VYFZNXFSGFWUJK-LLVKDONJSA-N 1 2 238.331 0.483 20 30 BCEDLO C#CCNC(=O)C[N@H+]1CCO[C@@H](C(C)(C)C)C1 ZINC000708881112 712202905 /nfs/dbraw/zinc/20/29/05/712202905.db2.gz VYFZNXFSGFWUJK-LLVKDONJSA-N 1 2 238.331 0.483 20 30 BCEDLO CNC(=S)NN=Cc1c[nH+]c(C)n1C ZINC000379340799 712375128 /nfs/dbraw/zinc/37/51/28/712375128.db2.gz GFKWDCRQCZGMBF-UHFFFAOYSA-N 1 2 211.294 0.156 20 30 BCEDLO C#CC1(F)CN(C(=O)CCc2c[nH+]cn2C)C1 ZINC000881940633 712635166 /nfs/dbraw/zinc/63/51/66/712635166.db2.gz ISCTZTBIQSTYDP-UHFFFAOYSA-N 1 2 235.262 0.536 20 30 BCEDLO C=CCC1(O)CC[NH+](Cc2ncnn2C)CC1 ZINC000717460072 712659230 /nfs/dbraw/zinc/65/92/30/712659230.db2.gz HHHDEQSNSLPKNS-UHFFFAOYSA-N 1 2 236.319 0.718 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1ccccn1 ZINC001037992985 712897315 /nfs/dbraw/zinc/89/73/15/712897315.db2.gz HXIDTYAAOHSQGP-NSHDSACASA-N 1 2 229.283 0.519 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1ccccn1 ZINC001037992985 712897316 /nfs/dbraw/zinc/89/73/16/712897316.db2.gz HXIDTYAAOHSQGP-NSHDSACASA-N 1 2 229.283 0.519 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cc(C)on1 ZINC001038024801 712899200 /nfs/dbraw/zinc/89/92/00/712899200.db2.gz HONQXKIGFBRIFI-SNVBAGLBSA-N 1 2 233.271 0.420 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cc(C)on1 ZINC001038024801 712899201 /nfs/dbraw/zinc/89/92/01/712899201.db2.gz HONQXKIGFBRIFI-SNVBAGLBSA-N 1 2 233.271 0.420 20 30 BCEDLO C#C[C@H]([NH2+]Cc1ccn(C)n1)[C@H]1CCCO1 ZINC000381602289 710660696 /nfs/dbraw/zinc/66/06/96/710660696.db2.gz OMFHRPZNWIITCJ-NWDGAFQWSA-N 1 2 219.288 0.691 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@@H]1CC1(C)C ZINC001038177487 710676964 /nfs/dbraw/zinc/67/69/64/710676964.db2.gz OLQRWMWGGAFLAI-MNOVXSKESA-N 1 2 220.316 0.856 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@@H]1CC1(C)C ZINC001038177487 710676968 /nfs/dbraw/zinc/67/69/68/710676968.db2.gz OLQRWMWGGAFLAI-MNOVXSKESA-N 1 2 220.316 0.856 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@]12C[C@H]1COC2 ZINC001038277140 710682296 /nfs/dbraw/zinc/68/22/96/710682296.db2.gz ZYFZCWNIXMLJDS-SCRDCRAPSA-N 1 2 248.326 0.237 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)[C@]12C[C@H]1COC2 ZINC001038277140 710682299 /nfs/dbraw/zinc/68/22/99/710682299.db2.gz ZYFZCWNIXMLJDS-SCRDCRAPSA-N 1 2 248.326 0.237 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccncn1 ZINC001038825744 710709420 /nfs/dbraw/zinc/70/94/20/710709420.db2.gz GIXVGMXAUDUCHT-LLVKDONJSA-N 1 2 244.298 0.304 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1ccncn1 ZINC001038825744 710709423 /nfs/dbraw/zinc/70/94/23/710709423.db2.gz GIXVGMXAUDUCHT-LLVKDONJSA-N 1 2 244.298 0.304 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1ncccc1F ZINC001038842208 710709514 /nfs/dbraw/zinc/70/95/14/710709514.db2.gz BEUWHFJBCVYUDS-SNVBAGLBSA-N 1 2 247.273 0.658 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ncccc1F ZINC001038842208 710709519 /nfs/dbraw/zinc/70/95/19/710709519.db2.gz BEUWHFJBCVYUDS-SNVBAGLBSA-N 1 2 247.273 0.658 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cccn1CC ZINC001039020901 710717553 /nfs/dbraw/zinc/71/75/53/710717553.db2.gz ICPLMRHBFDCKEX-LBPRGKRZSA-N 1 2 245.326 0.945 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cccn1CC ZINC001039020901 710717556 /nfs/dbraw/zinc/71/75/56/710717556.db2.gz ICPLMRHBFDCKEX-LBPRGKRZSA-N 1 2 245.326 0.945 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)c2cc[nH]n2)C1 ZINC001042495508 710787982 /nfs/dbraw/zinc/78/79/82/710787982.db2.gz GZXVUMYSVTXESK-UHFFFAOYSA-N 1 2 232.287 0.189 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)c2ccn[nH]2)C1 ZINC001042495508 710787984 /nfs/dbraw/zinc/78/79/84/710787984.db2.gz GZXVUMYSVTXESK-UHFFFAOYSA-N 1 2 232.287 0.189 20 30 BCEDLO C=C(C)C[NH+]1CC(N(C)C(=O)[C@@H]2CCOC2)C1 ZINC001042519495 710789057 /nfs/dbraw/zinc/78/90/57/710789057.db2.gz QCBKMBJOMUWKPN-LLVKDONJSA-N 1 2 238.331 0.742 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)[C@]23C[C@H]2COC3)C1 ZINC001042755626 710798380 /nfs/dbraw/zinc/79/83/80/710798380.db2.gz XAVBMFVVVJRWJF-FZMZJTMJSA-N 1 2 248.326 0.189 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)Cc2cnc(C)o2)C1 ZINC001042909236 710799220 /nfs/dbraw/zinc/79/92/20/710799220.db2.gz QFNMIGHAIUBQDE-UHFFFAOYSA-N 1 2 249.314 0.854 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)C2CC(OC)C2)C1 ZINC001043013615 710801946 /nfs/dbraw/zinc/80/19/46/710801946.db2.gz IKFSWAAYZGJHRF-UHFFFAOYSA-N 1 2 238.331 0.740 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)Cc2cnoc2)C1 ZINC001043608033 710811196 /nfs/dbraw/zinc/81/11/96/710811196.db2.gz RCGROOKDEVNCJK-UHFFFAOYSA-N 1 2 235.287 0.546 20 30 BCEDLO C=CCn1cc(C(=O)N(C)C2C[NH+](CC)C2)nn1 ZINC001044022294 710816541 /nfs/dbraw/zinc/81/65/41/710816541.db2.gz JLPZTSUSWYKBFY-UHFFFAOYSA-N 1 2 249.318 0.240 20 30 BCEDLO C=CCN1CC(N(C)C(=O)Cc2c[nH+]cn2C)C1 ZINC001044185887 710821421 /nfs/dbraw/zinc/82/14/21/710821421.db2.gz GJJCITKOHDYEGX-UHFFFAOYSA-N 1 2 248.330 0.291 20 30 BCEDLO C#CC[N@H+]1CC[C@@](C)(NC(=O)c2nccs2)C1 ZINC001046728875 710865245 /nfs/dbraw/zinc/86/52/45/710865245.db2.gz KQJNMGQDMVRFGM-GFCCVEGCSA-N 1 2 249.339 0.971 20 30 BCEDLO C#CC[N@@H+]1CC[C@@](C)(NC(=O)c2nccs2)C1 ZINC001046728875 710865251 /nfs/dbraw/zinc/86/52/51/710865251.db2.gz KQJNMGQDMVRFGM-GFCCVEGCSA-N 1 2 249.339 0.971 20 30 BCEDLO C=C(C)C[NH+]1CC2(C1)C[C@@H](NC(=O)CC)CO2 ZINC001053707375 710921757 /nfs/dbraw/zinc/92/17/57/710921757.db2.gz GXCHEIHMGNCBNC-LLVKDONJSA-N 1 2 238.331 0.932 20 30 BCEDLO COCC(COC)[N@H+](C)C[C@H](C)C#N ZINC000384901288 710999733 /nfs/dbraw/zinc/99/97/33/710999733.db2.gz AMLZSZKFKYVCJW-SECBINFHSA-N 1 2 200.282 0.739 20 30 BCEDLO COCC(COC)[N@@H+](C)C[C@H](C)C#N ZINC000384901288 710999734 /nfs/dbraw/zinc/99/97/34/710999734.db2.gz AMLZSZKFKYVCJW-SECBINFHSA-N 1 2 200.282 0.739 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1ncc[nH]1)[C@@H]1CCCO1 ZINC000389634853 711083861 /nfs/dbraw/zinc/08/38/61/711083861.db2.gz NRMBKQZXWLECIW-ZJUUUORDSA-N 1 2 205.261 0.680 20 30 BCEDLO C=CCS(=O)(=O)CC[NH2+][C@@H](C)c1ncc[nH]1 ZINC000390407794 711115570 /nfs/dbraw/zinc/11/55/70/711115570.db2.gz CDQCBKXBRBGVDO-VIFPVBQESA-N 1 2 243.332 0.661 20 30 BCEDLO C=CC[N@H+]1C[C@@H](NC(=O)c2cnn[nH]2)CC[C@H]1C ZINC001071635002 711197361 /nfs/dbraw/zinc/19/73/61/711197361.db2.gz MBDDQLAMDRNWLT-ZJUUUORDSA-N 1 2 249.318 0.573 20 30 BCEDLO C=CC[N@@H+]1C[C@@H](NC(=O)c2cnn[nH]2)CC[C@H]1C ZINC001071635002 711197365 /nfs/dbraw/zinc/19/73/65/711197365.db2.gz MBDDQLAMDRNWLT-ZJUUUORDSA-N 1 2 249.318 0.573 20 30 BCEDLO Nc1[nH+]cccc1CN=Nc1ncccn1 ZINC000381281183 710616016 /nfs/dbraw/zinc/61/60/16/710616016.db2.gz YFGWMYAYZPZUIU-UHFFFAOYSA-N 1 2 214.232 0.900 20 30 BCEDLO C#CCCS(=O)(=O)N1CC[N@@H+](C)C(C)(C)C1 ZINC000711065609 711455882 /nfs/dbraw/zinc/45/58/82/711455882.db2.gz SRXQTGXOEFGNTL-UHFFFAOYSA-N 1 2 244.360 0.366 20 30 BCEDLO C#CCCS(=O)(=O)N1CC[N@H+](C)C(C)(C)C1 ZINC000711065609 711455883 /nfs/dbraw/zinc/45/58/83/711455883.db2.gz SRXQTGXOEFGNTL-UHFFFAOYSA-N 1 2 244.360 0.366 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1coc(CC)n1 ZINC001038186792 711476600 /nfs/dbraw/zinc/47/66/00/711476600.db2.gz BHLMFMLOQNVEBO-SNVBAGLBSA-N 1 2 247.298 0.674 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1coc(CC)n1 ZINC001038186792 711476601 /nfs/dbraw/zinc/47/66/01/711476601.db2.gz BHLMFMLOQNVEBO-SNVBAGLBSA-N 1 2 247.298 0.674 20 30 BCEDLO NC(Cc1cccs1)=[NH+]OCCO ZINC000308180661 711511762 /nfs/dbraw/zinc/51/17/62/711511762.db2.gz FZGBNMOSSDFFGO-UHFFFAOYSA-N 1 2 200.263 0.572 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1nocc1C ZINC001038897808 711757666 /nfs/dbraw/zinc/75/76/66/711757666.db2.gz FHRNEQJGDIUTPS-SNVBAGLBSA-N 1 2 233.271 0.420 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1nocc1C ZINC001038897808 711757667 /nfs/dbraw/zinc/75/76/67/711757667.db2.gz FHRNEQJGDIUTPS-SNVBAGLBSA-N 1 2 233.271 0.420 20 30 BCEDLO C=CC[NH2+][C@@H](C(=O)OC)C1CCOCC1 ZINC000052179371 711774775 /nfs/dbraw/zinc/77/47/75/711774775.db2.gz HDQOWZGXLYLQJQ-SNVBAGLBSA-N 1 2 213.277 0.730 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1ccc(F)nc1 ZINC001038121323 711802983 /nfs/dbraw/zinc/80/29/83/711802983.db2.gz VYPKKDDWJHGCSE-NSHDSACASA-N 1 2 247.273 0.658 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1ccc(F)nc1 ZINC001038121323 711802984 /nfs/dbraw/zinc/80/29/84/711802984.db2.gz VYPKKDDWJHGCSE-NSHDSACASA-N 1 2 247.273 0.658 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2ccc(C)n2C)C1 ZINC001030100848 711826301 /nfs/dbraw/zinc/82/63/01/711826301.db2.gz IYZYFPVXJSWKEO-UHFFFAOYSA-N 1 2 245.326 0.771 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cccc(C)n1 ZINC001038069135 711881160 /nfs/dbraw/zinc/88/11/60/711881160.db2.gz KOQSCCJGHSILGH-LBPRGKRZSA-N 1 2 243.310 0.827 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cccc(C)n1 ZINC001038069135 711881164 /nfs/dbraw/zinc/88/11/64/711881164.db2.gz KOQSCCJGHSILGH-LBPRGKRZSA-N 1 2 243.310 0.827 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1c(C)cnn1C ZINC001038603911 711909703 /nfs/dbraw/zinc/90/97/03/711909703.db2.gz OZJVTPLDLNCCEQ-LLVKDONJSA-N 1 2 246.314 0.166 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1c(C)cnn1C ZINC001038603911 711909705 /nfs/dbraw/zinc/90/97/05/711909705.db2.gz OZJVTPLDLNCCEQ-LLVKDONJSA-N 1 2 246.314 0.166 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)C1(C)CC1 ZINC001032415501 711917876 /nfs/dbraw/zinc/91/78/76/711917876.db2.gz AYJRJXHLMRPXHH-QWRGUYRKSA-N 1 2 218.300 0.705 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)C1(C)CC1 ZINC001032415501 711917877 /nfs/dbraw/zinc/91/78/77/711917877.db2.gz AYJRJXHLMRPXHH-QWRGUYRKSA-N 1 2 218.300 0.705 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H](F)CC ZINC001032566343 711926040 /nfs/dbraw/zinc/92/60/40/711926040.db2.gz KWAPSZIRHZKISY-GARJFASQSA-N 1 2 224.279 0.653 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H](F)CC ZINC001032566343 711926041 /nfs/dbraw/zinc/92/60/41/711926041.db2.gz KWAPSZIRHZKISY-GARJFASQSA-N 1 2 224.279 0.653 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@H]1CC12CC2 ZINC001032647821 711931643 /nfs/dbraw/zinc/93/16/43/711931643.db2.gz INXRWEQDBJKOJK-SRVKXCTJSA-N 1 2 230.311 0.705 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@H]1CC12CC2 ZINC001032647821 711931644 /nfs/dbraw/zinc/93/16/44/711931644.db2.gz INXRWEQDBJKOJK-SRVKXCTJSA-N 1 2 230.311 0.705 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@]1(C)CCOC1 ZINC001032702637 711932982 /nfs/dbraw/zinc/93/29/82/711932982.db2.gz VFEKRMMNGSGJEW-OBJOEFQTSA-N 1 2 248.326 0.331 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@]1(C)CCOC1 ZINC001032702637 711932984 /nfs/dbraw/zinc/93/29/84/711932984.db2.gz VFEKRMMNGSGJEW-OBJOEFQTSA-N 1 2 248.326 0.331 20 30 BCEDLO C=CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1nonc1C ZINC001032817178 711945245 /nfs/dbraw/zinc/94/52/45/711945245.db2.gz RCOOVWBRVXUMEY-UWVGGRQHSA-N 1 2 248.286 0.463 20 30 BCEDLO C=CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1nonc1C ZINC001032817178 711945247 /nfs/dbraw/zinc/94/52/47/711945247.db2.gz RCOOVWBRVXUMEY-UWVGGRQHSA-N 1 2 248.286 0.463 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cc(C)nn1C ZINC001038080682 711949054 /nfs/dbraw/zinc/94/90/54/711949054.db2.gz OFTLRCWVPAMPPW-NSHDSACASA-N 1 2 246.314 0.166 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cc(C)nn1C ZINC001038080682 711949056 /nfs/dbraw/zinc/94/90/56/711949056.db2.gz OFTLRCWVPAMPPW-NSHDSACASA-N 1 2 246.314 0.166 20 30 BCEDLO C=C[C@H](C)NC(=O)NCc1c[nH+]cn1C ZINC000357870513 711951246 /nfs/dbraw/zinc/95/12/46/711951246.db2.gz QCBZEGQSXVGVAS-QMMMGPOBSA-N 1 2 208.265 0.794 20 30 BCEDLO C=C[C@@H](C)NC(=O)NCc1c[nH+]cn1C ZINC000357870511 711951279 /nfs/dbraw/zinc/95/12/79/711951279.db2.gz QCBZEGQSXVGVAS-MRVPVSSYSA-N 1 2 208.265 0.794 20 30 BCEDLO C[C@H](C#N)OCC[N@H+](C)Cc1cc[nH]n1 ZINC000704013420 712095850 /nfs/dbraw/zinc/09/58/50/712095850.db2.gz NLNAPNQEOKVJHG-SECBINFHSA-N 1 2 208.265 0.770 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+](C)Cc1cc[nH]n1 ZINC000704013420 712095851 /nfs/dbraw/zinc/09/58/51/712095851.db2.gz NLNAPNQEOKVJHG-SECBINFHSA-N 1 2 208.265 0.770 20 30 BCEDLO C#CCCCS(=O)(=O)NCCn1cc[nH+]c1 ZINC000710123938 712245528 /nfs/dbraw/zinc/24/55/28/712245528.db2.gz RDWWKHNKDJIRGJ-UHFFFAOYSA-N 1 2 241.316 0.216 20 30 BCEDLO C=CC[N@H+]1C[C@@H](C)[C@H](NC(=O)c2nc[nH]n2)C1 ZINC001080642764 712353979 /nfs/dbraw/zinc/35/39/79/712353979.db2.gz WHXDPRDITPIQFV-RKDXNWHRSA-N 1 2 235.291 0.041 20 30 BCEDLO C=CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)c2nc[nH]n2)C1 ZINC001080642764 712353980 /nfs/dbraw/zinc/35/39/80/712353980.db2.gz WHXDPRDITPIQFV-RKDXNWHRSA-N 1 2 235.291 0.041 20 30 BCEDLO C=C(C)C[N@H+]1C[C@@H](C)[C@H](NC(=O)c2nc[nH]n2)C1 ZINC001080641835 712354153 /nfs/dbraw/zinc/35/41/53/712354153.db2.gz YBMZTTCZCKCHJR-NXEZZACHSA-N 1 2 249.318 0.431 20 30 BCEDLO C=C(C)C[N@@H+]1C[C@@H](C)[C@H](NC(=O)c2nc[nH]n2)C1 ZINC001080641835 712354155 /nfs/dbraw/zinc/35/41/55/712354155.db2.gz YBMZTTCZCKCHJR-NXEZZACHSA-N 1 2 249.318 0.431 20 30 BCEDLO C=C[C@H](CO)[NH2+][C@@H](C)c1cn(CCC)nn1 ZINC000715842019 712532937 /nfs/dbraw/zinc/53/29/37/712532937.db2.gz IVCCFMWGSJECJA-VHSXEESVSA-N 1 2 224.308 0.886 20 30 BCEDLO CC(=O)[C@@](C)(O)C[N@@H+]1CCC[C@H](C#N)C1 ZINC000932154552 712716296 /nfs/dbraw/zinc/71/62/96/712716296.db2.gz KRCHSJYTMCNUGJ-MNOVXSKESA-N 1 2 210.277 0.562 20 30 BCEDLO CC(=O)[C@@](C)(O)C[N@H+]1CCC[C@H](C#N)C1 ZINC000932154552 712716297 /nfs/dbraw/zinc/71/62/97/712716297.db2.gz KRCHSJYTMCNUGJ-MNOVXSKESA-N 1 2 210.277 0.562 20 30 BCEDLO CCc1c[nH]c(CC(=O)NC2(C#N)CC2)[nH+]1 ZINC000602100619 349440738 /nfs/dbraw/zinc/44/07/38/349440738.db2.gz AOBCOEASWFMYRC-UHFFFAOYSA-N 1 2 218.260 0.687 20 30 BCEDLO CC1(C#N)CN(C(=O)[C@@H]2C[C@H]2c2c[nH+]c[nH]2)C1 ZINC000602143839 349451986 /nfs/dbraw/zinc/45/19/86/349451986.db2.gz VFMOEWQVTDIDEQ-RKDXNWHRSA-N 1 2 230.271 0.885 20 30 BCEDLO CC1(C#N)CN(C(=O)[C@@H]2C[C@H]2c2c[nH]c[nH+]2)C1 ZINC000602143839 349451987 /nfs/dbraw/zinc/45/19/87/349451987.db2.gz VFMOEWQVTDIDEQ-RKDXNWHRSA-N 1 2 230.271 0.885 20 30 BCEDLO C[C@@H](C#N)CN(C)C(=O)CCn1cc[nH+]c1 ZINC000299696241 398216565 /nfs/dbraw/zinc/21/65/65/398216565.db2.gz YGWSDIMXZKCKSF-JTQLQIEISA-N 1 2 220.276 0.891 20 30 BCEDLO CCOC[C@@H](O)CNc1cc(C)[nH+]cc1C#N ZINC000398988806 398242870 /nfs/dbraw/zinc/24/28/70/398242870.db2.gz IZMDBEPBNNEAOQ-NSHDSACASA-N 1 2 235.287 0.493 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)NC(=O)NCc1ccco1 ZINC000192221805 398247471 /nfs/dbraw/zinc/24/74/71/398247471.db2.gz RNHYRYNKJBIODQ-UHFFFAOYSA-N 1 2 249.270 0.170 20 30 BCEDLO C#CC[N@H+](C)CC(=O)NC(=O)NCc1ccco1 ZINC000192221805 398247474 /nfs/dbraw/zinc/24/74/74/398247474.db2.gz RNHYRYNKJBIODQ-UHFFFAOYSA-N 1 2 249.270 0.170 20 30 BCEDLO CC1(C#N)CN(CC[NH+]2CCOCC2)C1 ZINC000576714737 365666944 /nfs/dbraw/zinc/66/69/44/365666944.db2.gz GCCFMUQBDDZQRP-UHFFFAOYSA-N 1 2 209.293 0.164 20 30 BCEDLO Cc1cc(NCCC[S@](C)=O)c(C#N)c[nH+]1 ZINC000399666608 262843984 /nfs/dbraw/zinc/84/39/84/262843984.db2.gz QZOOIZRKJNQELM-INIZCTEOSA-N 1 2 237.328 0.864 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)Cc1cccnc1 ZINC000576759198 365679715 /nfs/dbraw/zinc/67/97/15/365679715.db2.gz UZVMPTNTNFLOLI-CYBMUJFWSA-N 1 2 246.314 0.584 20 30 BCEDLO C=C[C@@H](C(=O)OC)[NH+]1CCC(CC(N)=O)CC1 ZINC000304241434 342695020 /nfs/dbraw/zinc/69/50/20/342695020.db2.gz YTFHLMCIFCWKSR-JTQLQIEISA-N 1 2 240.303 0.301 20 30 BCEDLO C=C[C@@H](O)C(=O)NCc1cc(C)[nH+]c(C)c1 ZINC000616364562 342723085 /nfs/dbraw/zinc/72/30/85/342723085.db2.gz JWZAYLJFDUTFDG-LLVKDONJSA-N 1 2 220.272 0.862 20 30 BCEDLO C=CCC[C@@H](CO)NC(=O)Cn1cc[nH+]c1 ZINC000320294942 342733295 /nfs/dbraw/zinc/73/32/95/342733295.db2.gz QZPMYXXXTZQJOY-JTQLQIEISA-N 1 2 223.276 0.326 20 30 BCEDLO C[N@H+](CC(=O)NC1CC1)[C@H]1CCC[C@@H]1C#N ZINC000042691295 342780562 /nfs/dbraw/zinc/78/05/62/342780562.db2.gz QYBUWZQIQJAQBY-KOLCDFICSA-N 1 2 221.304 0.889 20 30 BCEDLO C[N@@H+](CC(=O)NC1CC1)[C@H]1CCC[C@@H]1C#N ZINC000042691295 342780563 /nfs/dbraw/zinc/78/05/63/342780563.db2.gz QYBUWZQIQJAQBY-KOLCDFICSA-N 1 2 221.304 0.889 20 30 BCEDLO N#CC1(C[N@@H+]2CCN3CCOC[C@@H]3C2)CC1 ZINC000348774560 136238819 /nfs/dbraw/zinc/23/88/19/136238819.db2.gz KLBRHDMVJRCVAK-NSHDSACASA-N 1 2 221.304 0.307 20 30 BCEDLO N#CC1(C[N@H+]2CCN3CCOC[C@@H]3C2)CC1 ZINC000348774560 136238820 /nfs/dbraw/zinc/23/88/20/136238820.db2.gz KLBRHDMVJRCVAK-NSHDSACASA-N 1 2 221.304 0.307 20 30 BCEDLO C=C[C@H]([NH2+]CC1(CC)COC1)C(=O)OC ZINC000394015602 344009539 /nfs/dbraw/zinc/00/95/39/344009539.db2.gz OSYZQKJSFKHRBB-VIFPVBQESA-N 1 2 213.277 0.730 20 30 BCEDLO CCC#C[C@@H](C)[NH+]1CCN(c2nccnn2)CC1 ZINC000625641982 344022847 /nfs/dbraw/zinc/02/28/47/344022847.db2.gz JLRWVUKNIQESDA-GFCCVEGCSA-N 1 2 245.330 0.796 20 30 BCEDLO C[N@H+](CCC#N)C[C@@H]1CCc2ncnn21 ZINC000602783403 349748455 /nfs/dbraw/zinc/74/84/55/349748455.db2.gz ZVKJFWXKXVJULB-VIFPVBQESA-N 1 2 205.265 0.611 20 30 BCEDLO C[N@@H+](CCC#N)C[C@@H]1CCc2ncnn21 ZINC000602783403 349748458 /nfs/dbraw/zinc/74/84/58/349748458.db2.gz ZVKJFWXKXVJULB-VIFPVBQESA-N 1 2 205.265 0.611 20 30 BCEDLO CC(C)NC(=O)NC(=O)[C@@H](C)[NH2+][C@@H](C)CC#N ZINC000602862947 349774385 /nfs/dbraw/zinc/77/43/85/349774385.db2.gz LFOMCHDCOZYJTD-DTWKUNHWSA-N 1 2 240.307 0.501 20 30 BCEDLO Cc1cc(NC(=O)C[NH2+][C@@H](C)CC#N)on1 ZINC000602862694 349774719 /nfs/dbraw/zinc/77/47/19/349774719.db2.gz LSDSGASJGCBNPH-ZETCQYMHSA-N 1 2 222.248 0.813 20 30 BCEDLO C[C@@H](CC#N)[NH2+]CC(=O)N(C)c1nccs1 ZINC000602863161 349774794 /nfs/dbraw/zinc/77/47/94/349774794.db2.gz NZHADBKGHNTQKX-QMMMGPOBSA-N 1 2 238.316 0.998 20 30 BCEDLO CCN(C[C@H](C)C#N)C(=O)C[NH2+][C@@H](C)CC#N ZINC000602863047 349774808 /nfs/dbraw/zinc/77/48/08/349774808.db2.gz NBIRMSGVLVZRJI-MNOVXSKESA-N 1 2 236.319 0.886 20 30 BCEDLO C[C@@H]1C[N@@H+](Cc2cn(C)cn2)C[C@H](C)N1CC#N ZINC000602855379 349787930 /nfs/dbraw/zinc/78/79/30/349787930.db2.gz TWEFPIILGQWUGE-TXEJJXNPSA-N 1 2 247.346 0.838 20 30 BCEDLO C[C@@H]1C[N@H+](Cc2cn(C)cn2)C[C@H](C)N1CC#N ZINC000602855379 349787934 /nfs/dbraw/zinc/78/79/34/349787934.db2.gz TWEFPIILGQWUGE-TXEJJXNPSA-N 1 2 247.346 0.838 20 30 BCEDLO C[C@H]1C[NH+](Cc2cn(C)cn2)C[C@H](C)N1CC#N ZINC000602855378 349788038 /nfs/dbraw/zinc/78/80/38/349788038.db2.gz TWEFPIILGQWUGE-RYUDHWBXSA-N 1 2 247.346 0.838 20 30 BCEDLO C[C@H]1C[NH+](Cc2cn(C)nn2)C[C@H](C)N1CC#N ZINC000602853379 349787224 /nfs/dbraw/zinc/78/72/24/349787224.db2.gz IBGMUKXBNGUORH-QWRGUYRKSA-N 1 2 248.334 0.233 20 30 BCEDLO C=CCNC(=O)NC(=O)[C@H](C)[NH2+][C@H](C)CC#N ZINC000602864150 349795938 /nfs/dbraw/zinc/79/59/38/349795938.db2.gz QZWUXYKRYLMFAB-BDAKNGLRSA-N 1 2 238.291 0.278 20 30 BCEDLO C=C(C)Cn1cc(CC[NH+]2CCOCC2)nn1 ZINC000640803930 362052324 /nfs/dbraw/zinc/05/23/24/362052324.db2.gz SHWIWXZAOJAHMT-UHFFFAOYSA-N 1 2 236.319 0.729 20 30 BCEDLO C#CC[NH+]1CCN(c2cnn(C)c2)CC1 ZINC000266904896 187236020 /nfs/dbraw/zinc/23/60/20/187236020.db2.gz AUFIZIFMUUYWNX-UHFFFAOYSA-N 1 2 204.277 0.175 20 30 BCEDLO C[C@@H]1CN(Cc2[nH]cc[nH+]2)C[C@@H](C)N1CC#N ZINC000602867617 349798730 /nfs/dbraw/zinc/79/87/30/349798730.db2.gz YZKQTQCCDHDZDR-GHMZBOCLSA-N 1 2 233.319 0.828 20 30 BCEDLO C[C@@H](CCC#N)[NH+]1CCN(Cc2nnc[nH]2)CC1 ZINC000602867334 349798774 /nfs/dbraw/zinc/79/87/74/349798774.db2.gz RZSNXIRFAFUBHV-NSHDSACASA-N 1 2 248.334 0.615 20 30 BCEDLO C[C@@H](CCC#N)[NH+]1CCN(Cc2nc[nH]n2)CC1 ZINC000602867334 349798780 /nfs/dbraw/zinc/79/87/80/349798780.db2.gz RZSNXIRFAFUBHV-NSHDSACASA-N 1 2 248.334 0.615 20 30 BCEDLO C#CC[N@@H+](C)Cc1cc(=O)c(OC)co1 ZINC000276909704 187238818 /nfs/dbraw/zinc/23/88/18/187238818.db2.gz FNVUCEKEUWMKJJ-UHFFFAOYSA-N 1 2 207.229 0.713 20 30 BCEDLO C#CC[N@H+](C)Cc1cc(=O)c(OC)co1 ZINC000276909704 187238819 /nfs/dbraw/zinc/23/88/19/187238819.db2.gz FNVUCEKEUWMKJJ-UHFFFAOYSA-N 1 2 207.229 0.713 20 30 BCEDLO C[C@@H](CC#N)[NH2+]CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000602865558 349798262 /nfs/dbraw/zinc/79/82/62/349798262.db2.gz WIOZILUKBNKARV-CABZTGNLSA-N 1 2 234.303 0.687 20 30 BCEDLO N#CCCOCC[N@@H+]1CCN(C2CC2)C(=O)C1 ZINC000339011000 136280194 /nfs/dbraw/zinc/28/01/94/136280194.db2.gz OGVSLWRXHYBICO-UHFFFAOYSA-N 1 2 237.303 0.223 20 30 BCEDLO N#CCCOCC[N@H+]1CCN(C2CC2)C(=O)C1 ZINC000339011000 136280195 /nfs/dbraw/zinc/28/01/95/136280195.db2.gz OGVSLWRXHYBICO-UHFFFAOYSA-N 1 2 237.303 0.223 20 30 BCEDLO CC#CCN(C)C(=O)CCc1[nH]cc[nH+]1 ZINC000294587847 136290250 /nfs/dbraw/zinc/29/02/50/136290250.db2.gz PDWZCLMSLQQUMA-UHFFFAOYSA-N 1 2 205.261 0.824 20 30 BCEDLO C#CCCNc1cc(NC[C@@H](C)O)nc[nH+]1 ZINC000298260864 343266038 /nfs/dbraw/zinc/26/60/38/343266038.db2.gz OJGMMIZTRVZBMZ-SECBINFHSA-N 1 2 220.276 0.705 20 30 BCEDLO C#CCCNc1cc(NC[C@@H](C)O)[nH+]cn1 ZINC000298260864 343266040 /nfs/dbraw/zinc/26/60/40/343266040.db2.gz OJGMMIZTRVZBMZ-SECBINFHSA-N 1 2 220.276 0.705 20 30 BCEDLO CN(C)c1ncc(C[NH2+]CCC#N)n1C ZINC000069717985 343289973 /nfs/dbraw/zinc/28/99/73/343289973.db2.gz DNQDQFFBZCVQIA-UHFFFAOYSA-N 1 2 207.281 0.489 20 30 BCEDLO C=CCN1CC[C@@H](N(C)Cc2c[nH+]cn2C)C1=O ZINC000281246423 136286095 /nfs/dbraw/zinc/28/60/95/136286095.db2.gz MDROWNYNARSOOD-GFCCVEGCSA-N 1 2 248.330 0.639 20 30 BCEDLO C[C@H](CC#N)[NH2+]CC(=O)Nc1cnccn1 ZINC000602871780 349803313 /nfs/dbraw/zinc/80/33/13/349803313.db2.gz WQXWBWJLPHOHED-MRVPVSSYSA-N 1 2 219.248 0.307 20 30 BCEDLO N#C[C@@H]1CSCCN1C(=O)C=Cc1c[nH]c[nH+]1 ZINC000284341742 136287099 /nfs/dbraw/zinc/28/70/99/136287099.db2.gz JJOMZSPJGARQSK-TXXBHVLJSA-N 1 2 248.311 0.890 20 30 BCEDLO Cc1cc(C#N)ccc1C[N@@H+]1CCNC(=O)C1 ZINC000165433953 343332250 /nfs/dbraw/zinc/33/22/50/343332250.db2.gz GYQXSNILXHRETO-UHFFFAOYSA-N 1 2 229.283 0.799 20 30 BCEDLO Cc1cc(C#N)ccc1C[N@H+]1CCNC(=O)C1 ZINC000165433953 343332253 /nfs/dbraw/zinc/33/22/53/343332253.db2.gz GYQXSNILXHRETO-UHFFFAOYSA-N 1 2 229.283 0.799 20 30 BCEDLO C#CC[NH+](CC#C)[C@H](C)C(=O)NC[C@@H]1CCCO1 ZINC000299226627 343398533 /nfs/dbraw/zinc/39/85/33/343398533.db2.gz IYMQVZJRZBGELR-OLZOCXBDSA-N 1 2 248.326 0.239 20 30 BCEDLO CC#CC[NH2+]Cc1cn(CCC[C@H](C)O)nn1 ZINC000641080870 362197370 /nfs/dbraw/zinc/19/73/70/362197370.db2.gz YRNJPRRPASEZGF-NSHDSACASA-N 1 2 236.319 0.552 20 30 BCEDLO CC#CC[NH2+]Cc1cn(CC[C@H]2CCCO2)nn1 ZINC000641098408 362224196 /nfs/dbraw/zinc/22/41/96/362224196.db2.gz YTRXLZGEZWPAST-CYBMUJFWSA-N 1 2 248.330 0.960 20 30 BCEDLO O=C(N[C@H]1CCn2cc[nH+]c2C1)N1CCCO1 ZINC000329610561 136367134 /nfs/dbraw/zinc/36/71/34/136367134.db2.gz DBTHWNGISMRAMK-VIFPVBQESA-N 1 2 236.275 0.749 20 30 BCEDLO Cn1cc[nH+]c1CNC(=O)N1CCCO1 ZINC000329623406 136367820 /nfs/dbraw/zinc/36/78/20/136367820.db2.gz SDRUVJBVHSFFIH-UHFFFAOYSA-N 1 2 210.237 0.471 20 30 BCEDLO Cn1cc(C[N@H+](C)CC2(CC#N)CC2)nn1 ZINC000602895202 349813022 /nfs/dbraw/zinc/81/30/22/349813022.db2.gz LVPNPOMKRWZZHE-UHFFFAOYSA-N 1 2 219.292 0.941 20 30 BCEDLO Cn1cc(C[N@@H+](C)CC2(CC#N)CC2)nn1 ZINC000602895202 349813031 /nfs/dbraw/zinc/81/30/31/349813031.db2.gz LVPNPOMKRWZZHE-UHFFFAOYSA-N 1 2 219.292 0.941 20 30 BCEDLO CO[C@@H]1C[N@H+](CC2(CC#N)CC2)CCO1 ZINC000602895189 349812478 /nfs/dbraw/zinc/81/24/78/349812478.db2.gz CEXIUUGUAKMSKQ-JTQLQIEISA-N 1 2 210.277 0.985 20 30 BCEDLO CO[C@@H]1C[N@@H+](CC2(CC#N)CC2)CCO1 ZINC000602895189 349812480 /nfs/dbraw/zinc/81/24/80/349812480.db2.gz CEXIUUGUAKMSKQ-JTQLQIEISA-N 1 2 210.277 0.985 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)[C@@H]1CCCCO1 ZINC000576997505 365748493 /nfs/dbraw/zinc/74/84/93/365748493.db2.gz USGCEKQABFRMAA-CMPLNLGQSA-N 1 2 239.319 0.516 20 30 BCEDLO CC#CC[NH2+]Cc1cn(C[C@H]2CCO[C@@H]2C)nn1 ZINC000641160839 362246814 /nfs/dbraw/zinc/24/68/14/362246814.db2.gz QDYAEUSKKWMDKP-VXGBXAGGSA-N 1 2 248.330 0.816 20 30 BCEDLO CO[C@@H]1C[N@@H+]([C@@H]2CC[C@@H](C#N)C2)CCO1 ZINC000602901120 349816648 /nfs/dbraw/zinc/81/66/48/349816648.db2.gz YSUFCLQRHIGPSC-MXWKQRLJSA-N 1 2 210.277 0.983 20 30 BCEDLO CO[C@@H]1C[N@H+]([C@@H]2CC[C@@H](C#N)C2)CCO1 ZINC000602901120 349816652 /nfs/dbraw/zinc/81/66/52/349816652.db2.gz YSUFCLQRHIGPSC-MXWKQRLJSA-N 1 2 210.277 0.983 20 30 BCEDLO C=CC[N@H+]1C[C@H](OC)C[C@@]1(C)C(=O)OC ZINC000602936724 349824450 /nfs/dbraw/zinc/82/44/50/349824450.db2.gz FOQSZXYAQQNQMG-KOLCDFICSA-N 1 2 213.277 0.825 20 30 BCEDLO C=CC[N@@H+]1C[C@H](OC)C[C@@]1(C)C(=O)OC ZINC000602936724 349824454 /nfs/dbraw/zinc/82/44/54/349824454.db2.gz FOQSZXYAQQNQMG-KOLCDFICSA-N 1 2 213.277 0.825 20 30 BCEDLO C[N@H+](CCc1c[nH]nn1)[C@H]1CCC[C@H]1C#N ZINC000602981882 349832691 /nfs/dbraw/zinc/83/26/91/349832691.db2.gz KTMXBWKKCBGZIL-ONGXEEELSA-N 1 2 219.292 0.971 20 30 BCEDLO C[N@@H+](CCc1c[nH]nn1)[C@H]1CCC[C@H]1C#N ZINC000602981882 349832696 /nfs/dbraw/zinc/83/26/96/349832696.db2.gz KTMXBWKKCBGZIL-ONGXEEELSA-N 1 2 219.292 0.971 20 30 BCEDLO C[N@H+](CCc1cn[nH]n1)[C@H]1CCC[C@H]1C#N ZINC000602981882 349832698 /nfs/dbraw/zinc/83/26/98/349832698.db2.gz KTMXBWKKCBGZIL-ONGXEEELSA-N 1 2 219.292 0.971 20 30 BCEDLO C[N@@H+](CCc1cn[nH]n1)[C@H]1CCC[C@H]1C#N ZINC000602981882 349832700 /nfs/dbraw/zinc/83/27/00/349832700.db2.gz KTMXBWKKCBGZIL-ONGXEEELSA-N 1 2 219.292 0.971 20 30 BCEDLO C[N@H+](CCc1c[nH]nn1)[C@@H]1CCC[C@@H]1C#N ZINC000602981881 349832817 /nfs/dbraw/zinc/83/28/17/349832817.db2.gz KTMXBWKKCBGZIL-MWLCHTKSSA-N 1 2 219.292 0.971 20 30 BCEDLO C[N@@H+](CCc1c[nH]nn1)[C@@H]1CCC[C@@H]1C#N ZINC000602981881 349832819 /nfs/dbraw/zinc/83/28/19/349832819.db2.gz KTMXBWKKCBGZIL-MWLCHTKSSA-N 1 2 219.292 0.971 20 30 BCEDLO C[N@H+](CCc1cn[nH]n1)[C@@H]1CCC[C@@H]1C#N ZINC000602981881 349832821 /nfs/dbraw/zinc/83/28/21/349832821.db2.gz KTMXBWKKCBGZIL-MWLCHTKSSA-N 1 2 219.292 0.971 20 30 BCEDLO C[N@@H+](CCc1cn[nH]n1)[C@@H]1CCC[C@@H]1C#N ZINC000602981881 349832823 /nfs/dbraw/zinc/83/28/23/349832823.db2.gz KTMXBWKKCBGZIL-MWLCHTKSSA-N 1 2 219.292 0.971 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@@H+]1CCO[C@@H](C)C1 ZINC000054172567 343656247 /nfs/dbraw/zinc/65/62/47/343656247.db2.gz FRVDPQKIHHAISD-UWVGGRQHSA-N 1 2 212.293 0.398 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@H+]1CCO[C@@H](C)C1 ZINC000054172567 343656250 /nfs/dbraw/zinc/65/62/50/343656250.db2.gz FRVDPQKIHHAISD-UWVGGRQHSA-N 1 2 212.293 0.398 20 30 BCEDLO C[N@H+](CC(=O)NCC#N)[C@H]1CCC[C@H]1C#N ZINC000602977085 349842538 /nfs/dbraw/zinc/84/25/38/349842538.db2.gz XQEGFWSBPHUSMO-UWVGGRQHSA-N 1 2 220.276 0.250 20 30 BCEDLO C[N@@H+](CC(=O)NCC#N)[C@H]1CCC[C@H]1C#N ZINC000602977085 349842540 /nfs/dbraw/zinc/84/25/40/349842540.db2.gz XQEGFWSBPHUSMO-UWVGGRQHSA-N 1 2 220.276 0.250 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1CCC[C@@](O)(CC)C1 ZINC000602983570 349836132 /nfs/dbraw/zinc/83/61/32/349836132.db2.gz NFCBPVQLXXZVAQ-JQWIXIFHSA-N 1 2 227.304 0.951 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1CCC[C@@](O)(CC)C1 ZINC000602983570 349836135 /nfs/dbraw/zinc/83/61/35/349836135.db2.gz NFCBPVQLXXZVAQ-JQWIXIFHSA-N 1 2 227.304 0.951 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CCC[C@](O)(CC)C1 ZINC000602983572 349836635 /nfs/dbraw/zinc/83/66/35/349836635.db2.gz NFCBPVQLXXZVAQ-ZYHUDNBSSA-N 1 2 227.304 0.951 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CCC[C@](O)(CC)C1 ZINC000602983572 349836638 /nfs/dbraw/zinc/83/66/38/349836638.db2.gz NFCBPVQLXXZVAQ-ZYHUDNBSSA-N 1 2 227.304 0.951 20 30 BCEDLO CNC(=O)NC(=O)C[N@H+](C)[C@@H]1CCC[C@@H]1C#N ZINC000602974971 349839184 /nfs/dbraw/zinc/83/91/84/349839184.db2.gz WIVWXNMFZRBLHZ-RKDXNWHRSA-N 1 2 238.291 0.066 20 30 BCEDLO CNC(=O)NC(=O)C[N@@H+](C)[C@@H]1CCC[C@@H]1C#N ZINC000602974971 349839185 /nfs/dbraw/zinc/83/91/85/349839185.db2.gz WIVWXNMFZRBLHZ-RKDXNWHRSA-N 1 2 238.291 0.066 20 30 BCEDLO C[N@H+](CCNS(C)(=O)=O)[C@H]1CCC[C@@H]1C#N ZINC000602976783 349841072 /nfs/dbraw/zinc/84/10/72/349841072.db2.gz SRSWXVHAENLMNT-ZJUUUORDSA-N 1 2 245.348 0.160 20 30 BCEDLO C[N@@H+](CCNS(C)(=O)=O)[C@H]1CCC[C@@H]1C#N ZINC000602976783 349841075 /nfs/dbraw/zinc/84/10/75/349841075.db2.gz SRSWXVHAENLMNT-ZJUUUORDSA-N 1 2 245.348 0.160 20 30 BCEDLO C=CCN1CC[C@H](N2CCc3[nH+]c[nH]c3C2)C1=O ZINC000625434716 343735804 /nfs/dbraw/zinc/73/58/04/343735804.db2.gz FYFDAVXRTYLQLF-LBPRGKRZSA-N 1 2 246.314 0.555 20 30 BCEDLO CC#CCNC(=O)NC[C@H]1CC[NH2+]CC1(F)F ZINC000418728548 192065106 /nfs/dbraw/zinc/06/51/06/192065106.db2.gz NIJPVQYVGLOXEY-SECBINFHSA-N 1 2 245.273 0.554 20 30 BCEDLO CC#CC[NH2+]Cc1cn(C[C@@H]2CC[C@@H](C)O2)nn1 ZINC000641189352 362264242 /nfs/dbraw/zinc/26/42/42/362264242.db2.gz GFZVWHMCRDZQEH-YPMHNXCESA-N 1 2 248.330 0.959 20 30 BCEDLO C=CCC[C@H](O)Cn1cc(Cn2cc[nH+]c2)nn1 ZINC000641212879 362275081 /nfs/dbraw/zinc/27/50/81/362275081.db2.gz SODNEWNDPARJNI-LBPRGKRZSA-N 1 2 247.302 0.850 20 30 BCEDLO N#C[C@@]1(F)CCN(C(=O)CCc2[nH]cc[nH+]2)C1 ZINC000588704404 344175066 /nfs/dbraw/zinc/17/50/66/344175066.db2.gz JAHZKAKBUWLRFK-NSHDSACASA-N 1 2 236.250 0.806 20 30 BCEDLO C=C[C@H](CO)NC(=O)[C@@H]1CCc2c[nH+]cn2C1 ZINC000620591047 344322886 /nfs/dbraw/zinc/32/28/86/344322886.db2.gz ALMTYLQFBFMTSV-NXEZZACHSA-N 1 2 235.287 0.109 20 30 BCEDLO CNC(=O)CC1CC[NH+](CCC#N)CC1 ZINC000408291853 344463832 /nfs/dbraw/zinc/46/38/32/344463832.db2.gz QBKJTPVQHIGPGP-UHFFFAOYSA-N 1 2 209.293 0.748 20 30 BCEDLO COCC[N@H+](CCC#N)CCC(=O)OC ZINC000069051278 344543332 /nfs/dbraw/zinc/54/33/32/344543332.db2.gz JFIFGPGYDOLSRR-UHFFFAOYSA-N 1 2 214.265 0.412 20 30 BCEDLO COCC[N@@H+](CCC#N)CCC(=O)OC ZINC000069051278 344543333 /nfs/dbraw/zinc/54/33/33/344543333.db2.gz JFIFGPGYDOLSRR-UHFFFAOYSA-N 1 2 214.265 0.412 20 30 BCEDLO C#CC[NH+]1CCN(Cc2noc(C)n2)CC1 ZINC000114464846 344687192 /nfs/dbraw/zinc/68/71/92/344687192.db2.gz SRZMLGZOLBWQPR-UHFFFAOYSA-N 1 2 220.276 0.129 20 30 BCEDLO CS[C@@H](C)C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000583357105 344753342 /nfs/dbraw/zinc/75/33/42/344753342.db2.gz LFVKWEUAFYLENT-WCBMZHEXSA-N 1 2 229.349 0.698 20 30 BCEDLO C=C(C)CN(C)C(=O)Cc1c[nH+]cn1C ZINC000673057359 488272650 /nfs/dbraw/zinc/27/26/50/488272650.db2.gz MUSCIXMMOTXOGZ-UHFFFAOYSA-N 1 2 207.277 0.997 20 30 BCEDLO CC#CC[N@@H+](CC(=O)OC)C1CCOCC1 ZINC000076118178 344797696 /nfs/dbraw/zinc/79/76/96/344797696.db2.gz TUADZKBXGQAWEF-UHFFFAOYSA-N 1 2 225.288 0.664 20 30 BCEDLO CC#CC[N@H+](CC(=O)OC)C1CCOCC1 ZINC000076118178 344797697 /nfs/dbraw/zinc/79/76/97/344797697.db2.gz TUADZKBXGQAWEF-UHFFFAOYSA-N 1 2 225.288 0.664 20 30 BCEDLO C#CCOc1ccccc1C[N@H+](C)CC(N)=O ZINC000077207539 344810945 /nfs/dbraw/zinc/81/09/45/344810945.db2.gz HOHGWYIPKHHVJA-UHFFFAOYSA-N 1 2 232.283 0.616 20 30 BCEDLO C#CCOc1ccccc1C[N@@H+](C)CC(N)=O ZINC000077207539 344810948 /nfs/dbraw/zinc/81/09/48/344810948.db2.gz HOHGWYIPKHHVJA-UHFFFAOYSA-N 1 2 232.283 0.616 20 30 BCEDLO C=C[C@H](CO)NC(=O)[C@@H]1CCn2cc(C)[nH+]c2C1 ZINC000628149303 344836209 /nfs/dbraw/zinc/83/62/09/344836209.db2.gz TYXUOYNPHJGEGE-GHMZBOCLSA-N 1 2 249.314 0.417 20 30 BCEDLO Cn1cc[nH+]c1CN1CCO[C@H](C#N)C1 ZINC000336648570 133533137 /nfs/dbraw/zinc/53/31/37/133533137.db2.gz PBTOUSBCWSMWAB-SECBINFHSA-N 1 2 206.249 0.144 20 30 BCEDLO NC(CCO)=[NH+]OCc1ccc([N+](=O)[O-])cc1 ZINC000121333857 344920810 /nfs/dbraw/zinc/92/08/10/344920810.db2.gz AVLHOKKNRSKGKR-UHFFFAOYSA-N 1 2 239.231 0.766 20 30 BCEDLO Cc1[nH+]c[nH]c1CNC(=O)C(C)(C)C#N ZINC000331003428 345009502 /nfs/dbraw/zinc/00/95/02/345009502.db2.gz AQIAXLQFHZZUGA-UHFFFAOYSA-N 1 2 206.249 0.884 20 30 BCEDLO COC(=O)[C@@H](C)CNc1cc(C)[nH+]cc1C#N ZINC000425224093 192084473 /nfs/dbraw/zinc/08/44/73/192084473.db2.gz KOCPDJLPMVDEJB-QMMMGPOBSA-N 1 2 233.271 0.905 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+]1C[C@@H](C)O[C@H](CC)C1 ZINC000247587764 345307710 /nfs/dbraw/zinc/30/77/10/345307710.db2.gz MOBQPFHHYDDYPU-GRYCIOLGSA-N 1 2 238.331 0.624 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+]1C[C@@H](C)O[C@H](CC)C1 ZINC000247587764 345307711 /nfs/dbraw/zinc/30/77/11/345307711.db2.gz MOBQPFHHYDDYPU-GRYCIOLGSA-N 1 2 238.331 0.624 20 30 BCEDLO NC(CCO)=[NH+]OCC(=O)Nc1ccccc1 ZINC000136069603 345473107 /nfs/dbraw/zinc/47/31/07/345473107.db2.gz PJIUMHRIKAYYSZ-UHFFFAOYSA-N 1 2 237.259 0.296 20 30 BCEDLO CC[C@](C)(C#N)C(=O)NCCn1cc[nH+]c1 ZINC000136206451 345488008 /nfs/dbraw/zinc/48/80/08/345488008.db2.gz ZULVHNGFHFKKMB-LLVKDONJSA-N 1 2 220.276 0.939 20 30 BCEDLO N#Cc1ncn(CCNc2cccc[nH+]2)n1 ZINC000309551772 187308852 /nfs/dbraw/zinc/30/88/52/187308852.db2.gz GCRZXSIKTLHHMS-UHFFFAOYSA-N 1 2 214.232 0.657 20 30 BCEDLO CC#CCN(C)C(=O)Cc1[nH]cc(CC)[nH+]1 ZINC000635971037 346128168 /nfs/dbraw/zinc/12/81/68/346128168.db2.gz SLFUSRNEOUOOPH-UHFFFAOYSA-N 1 2 219.288 0.996 20 30 BCEDLO C=C[C@H](C(=O)OC)[NH+]1CCC([C@@H](C)O)CC1 ZINC000301047633 346574260 /nfs/dbraw/zinc/57/42/60/346574260.db2.gz PRMLVVBVIZXMHM-MWLCHTKSSA-N 1 2 227.304 0.807 20 30 BCEDLO N#Cc1cc(O)cc(C(=O)NCc2c[nH+]c[nH]2)c1 ZINC000589183771 346674456 /nfs/dbraw/zinc/67/44/56/346674456.db2.gz MZMOLTXYETZRFL-UHFFFAOYSA-N 1 2 242.238 0.917 20 30 BCEDLO C=CCCC(=O)NCC[N@@H+]1CCO[C@H](C)C1 ZINC000588106211 346634855 /nfs/dbraw/zinc/63/48/55/346634855.db2.gz RMWGBPKOBDXDER-LLVKDONJSA-N 1 2 226.320 0.790 20 30 BCEDLO C=CCCC(=O)NCC[N@H+]1CCO[C@H](C)C1 ZINC000588106211 346634858 /nfs/dbraw/zinc/63/48/58/346634858.db2.gz RMWGBPKOBDXDER-LLVKDONJSA-N 1 2 226.320 0.790 20 30 BCEDLO N#CC1(CC(=O)NCC[NH+]2CCOCC2)CC1 ZINC000590126362 346778356 /nfs/dbraw/zinc/77/83/56/346778356.db2.gz UKHBGJBHIJGQLP-UHFFFAOYSA-N 1 2 237.303 0.129 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1CC[C@@H](n2cccn2)C1 ZINC000589747785 346735489 /nfs/dbraw/zinc/73/54/89/346735489.db2.gz IIVAPLCBJGILHK-MNOVXSKESA-N 1 2 235.287 0.858 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1CC[C@@H](n2cccn2)C1 ZINC000589747785 346735492 /nfs/dbraw/zinc/73/54/92/346735492.db2.gz IIVAPLCBJGILHK-MNOVXSKESA-N 1 2 235.287 0.858 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)Cc1ccco1 ZINC000571408616 323143827 /nfs/dbraw/zinc/14/38/27/323143827.db2.gz VILYOENNAAFTFA-LBPRGKRZSA-N 1 2 235.287 0.782 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CCC[C@@](CO)(OC)C1 ZINC000401635542 347435622 /nfs/dbraw/zinc/43/56/22/347435622.db2.gz CRVSSUARZWOZMT-ZYHUDNBSSA-N 1 2 243.303 0.187 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CCC[C@@](CO)(OC)C1 ZINC000401635542 347435625 /nfs/dbraw/zinc/43/56/25/347435625.db2.gz CRVSSUARZWOZMT-ZYHUDNBSSA-N 1 2 243.303 0.187 20 30 BCEDLO C=C(C)[C@H](CO)[N@@H+](C)CC(=O)OCC ZINC000590689629 347491393 /nfs/dbraw/zinc/49/13/93/347491393.db2.gz KCBCPUHZYMHEET-VIFPVBQESA-N 1 2 201.266 0.418 20 30 BCEDLO C=C(C)[C@H](CO)[N@H+](C)CC(=O)OCC ZINC000590689629 347491395 /nfs/dbraw/zinc/49/13/95/347491395.db2.gz KCBCPUHZYMHEET-VIFPVBQESA-N 1 2 201.266 0.418 20 30 BCEDLO C=C[C@](C)(O)CC(=O)N(C)Cc1c[nH+]c[nH]1 ZINC000616927292 347460793 /nfs/dbraw/zinc/46/07/93/347460793.db2.gz DUGNDMKCWUUMJN-NSHDSACASA-N 1 2 223.276 0.695 20 30 BCEDLO C=C[C@](C)(O)CC(=O)N(C)Cc1c[nH]c[nH+]1 ZINC000616927292 347460795 /nfs/dbraw/zinc/46/07/95/347460795.db2.gz DUGNDMKCWUUMJN-NSHDSACASA-N 1 2 223.276 0.695 20 30 BCEDLO CN1CC[C@@H]([N@H+](C)CC2(C#N)CC2)C1=O ZINC000336394366 347465207 /nfs/dbraw/zinc/46/52/07/347465207.db2.gz XZPXQFVNJCIHNX-SECBINFHSA-N 1 2 207.277 0.453 20 30 BCEDLO CN1CC[C@@H]([N@@H+](C)CC2(C#N)CC2)C1=O ZINC000336394366 347465212 /nfs/dbraw/zinc/46/52/12/347465212.db2.gz XZPXQFVNJCIHNX-SECBINFHSA-N 1 2 207.277 0.453 20 30 BCEDLO C#CC[N@@H+](CC(=O)NC(N)=O)Cc1ccccc1 ZINC000491070466 362847598 /nfs/dbraw/zinc/84/75/98/362847598.db2.gz CBGUBNDKMHSLAU-UHFFFAOYSA-N 1 2 245.282 0.317 20 30 BCEDLO C#CC[N@H+](CC(=O)NC(N)=O)Cc1ccccc1 ZINC000491070466 362847603 /nfs/dbraw/zinc/84/76/03/362847603.db2.gz CBGUBNDKMHSLAU-UHFFFAOYSA-N 1 2 245.282 0.317 20 30 BCEDLO N#CCC[N@H+]1C[C@@H]2CCC[C@H]2[C@@H]1C(N)=O ZINC000364956358 347605609 /nfs/dbraw/zinc/60/56/09/347605609.db2.gz SHYKWOCVPIFXAY-IVZWLZJFSA-N 1 2 207.277 0.486 20 30 BCEDLO N#CCC[N@@H+]1C[C@@H]2CCC[C@H]2[C@@H]1C(N)=O ZINC000364956358 347605613 /nfs/dbraw/zinc/60/56/13/347605613.db2.gz SHYKWOCVPIFXAY-IVZWLZJFSA-N 1 2 207.277 0.486 20 30 BCEDLO N#CCC[N@H+]1C[C@@H]2CCC[C@H]2[C@H]1C(N)=O ZINC000364956356 347605631 /nfs/dbraw/zinc/60/56/31/347605631.db2.gz SHYKWOCVPIFXAY-AEJSXWLSSA-N 1 2 207.277 0.486 20 30 BCEDLO N#CCC[N@@H+]1C[C@@H]2CCC[C@H]2[C@H]1C(N)=O ZINC000364956356 347605633 /nfs/dbraw/zinc/60/56/33/347605633.db2.gz SHYKWOCVPIFXAY-AEJSXWLSSA-N 1 2 207.277 0.486 20 30 BCEDLO C=C[C@H]([NH2+]C[C@@H]1CCOC[C@@H]1OC)C(=O)OC ZINC000591375015 347649601 /nfs/dbraw/zinc/64/96/01/347649601.db2.gz RQZSDBMNPFEXJQ-DCAQKATOSA-N 1 2 243.303 0.355 20 30 BCEDLO C=C[C@@H]([NH2+]C[C@@H](C)CCOC)C(=O)OC ZINC000591377404 347651410 /nfs/dbraw/zinc/65/14/10/347651410.db2.gz ZBJBAUAFOJVUQK-VHSXEESVSA-N 1 2 215.293 0.976 20 30 BCEDLO C=CC[NH+]1CCN(C[C@@H](O)COCC)CC1 ZINC000591902139 347713988 /nfs/dbraw/zinc/71/39/88/347713988.db2.gz KVZDXVHPRZCGSI-GFCCVEGCSA-N 1 2 228.336 0.187 20 30 BCEDLO CNC(=O)[C@@H]1CCC[N@@H+]1Cc1ccncc1C#N ZINC000592064804 347726240 /nfs/dbraw/zinc/72/62/40/347726240.db2.gz VCAVTCNXYRJEPT-LBPRGKRZSA-N 1 2 244.298 0.664 20 30 BCEDLO CNC(=O)[C@@H]1CCC[N@H+]1Cc1ccncc1C#N ZINC000592064804 347726243 /nfs/dbraw/zinc/72/62/43/347726243.db2.gz VCAVTCNXYRJEPT-LBPRGKRZSA-N 1 2 244.298 0.664 20 30 BCEDLO N#Cc1cnccc1C[N@H+]1CCSC[C@H]1CO ZINC000592089479 347731168 /nfs/dbraw/zinc/73/11/68/347731168.db2.gz VNCPOUCLHSWNHL-GFCCVEGCSA-N 1 2 249.339 0.863 20 30 BCEDLO N#Cc1cnccc1C[N@@H+]1CCSC[C@H]1CO ZINC000592089479 347731173 /nfs/dbraw/zinc/73/11/73/347731173.db2.gz VNCPOUCLHSWNHL-GFCCVEGCSA-N 1 2 249.339 0.863 20 30 BCEDLO C[N@H+](Cc1ccncc1C#N)[C@]1(CO)CCOC1 ZINC000592100739 347733180 /nfs/dbraw/zinc/73/31/80/347733180.db2.gz MYUVYMUHGDHQEZ-ZDUSSCGKSA-N 1 2 247.298 0.536 20 30 BCEDLO C[N@@H+](Cc1ccncc1C#N)[C@]1(CO)CCOC1 ZINC000592100739 347733182 /nfs/dbraw/zinc/73/31/82/347733182.db2.gz MYUVYMUHGDHQEZ-ZDUSSCGKSA-N 1 2 247.298 0.536 20 30 BCEDLO N#Cc1cnccc1C[N@H+]1CC[C@H](CO)[C@H](O)C1 ZINC000592111459 347735324 /nfs/dbraw/zinc/73/53/24/347735324.db2.gz GIQNMGIIYFYEOG-DGCLKSJQSA-N 1 2 247.298 0.128 20 30 BCEDLO N#Cc1cnccc1C[N@@H+]1CC[C@H](CO)[C@H](O)C1 ZINC000592111459 347735328 /nfs/dbraw/zinc/73/53/28/347735328.db2.gz GIQNMGIIYFYEOG-DGCLKSJQSA-N 1 2 247.298 0.128 20 30 BCEDLO N#CC[C@@]1(O)CC[N@H+](Cc2cscn2)C1 ZINC000592147377 347739663 /nfs/dbraw/zinc/73/96/63/347739663.db2.gz KRADYLYFSAWFJN-SNVBAGLBSA-N 1 2 223.301 0.994 20 30 BCEDLO N#CC[C@@]1(O)CC[N@@H+](Cc2cscn2)C1 ZINC000592147377 347739668 /nfs/dbraw/zinc/73/96/68/347739668.db2.gz KRADYLYFSAWFJN-SNVBAGLBSA-N 1 2 223.301 0.994 20 30 BCEDLO Cc1ncc(C[N@@H+]2CC[C@@](O)(CC#N)C2)cn1 ZINC000592151035 347742621 /nfs/dbraw/zinc/74/26/21/347742621.db2.gz JMKVKFOYTYACJH-LBPRGKRZSA-N 1 2 232.287 0.636 20 30 BCEDLO Cc1ncc(C[N@H+]2CC[C@@](O)(CC#N)C2)cn1 ZINC000592151035 347742622 /nfs/dbraw/zinc/74/26/22/347742622.db2.gz JMKVKFOYTYACJH-LBPRGKRZSA-N 1 2 232.287 0.636 20 30 BCEDLO CC[C@@H](C(=O)OC)[N@@H+]1CC[C@@](O)(CC#N)C1 ZINC000592146159 347748186 /nfs/dbraw/zinc/74/81/86/347748186.db2.gz FEMUPSLATPSQLI-ONGXEEELSA-N 1 2 226.276 0.288 20 30 BCEDLO CC[C@@H](C(=O)OC)[N@H+]1CC[C@@](O)(CC#N)C1 ZINC000592146159 347748188 /nfs/dbraw/zinc/74/81/88/347748188.db2.gz FEMUPSLATPSQLI-ONGXEEELSA-N 1 2 226.276 0.288 20 30 BCEDLO CNC(=O)[C@]1(C(F)(F)F)CC[N@H+](CCC#N)C1 ZINC000592184557 347760235 /nfs/dbraw/zinc/76/02/35/347760235.db2.gz NHVOHXAWNDYNFG-VIFPVBQESA-N 1 2 249.236 0.900 20 30 BCEDLO CNC(=O)[C@]1(C(F)(F)F)CC[N@@H+](CCC#N)C1 ZINC000592184557 347760239 /nfs/dbraw/zinc/76/02/39/347760239.db2.gz NHVOHXAWNDYNFG-VIFPVBQESA-N 1 2 249.236 0.900 20 30 BCEDLO C[C@@H](O)CN1CC[NH+]([C@H](C)CCC#N)CC1 ZINC000593011212 347841432 /nfs/dbraw/zinc/84/14/32/347841432.db2.gz NDJZNKBQEICBOK-VXGBXAGGSA-N 1 2 225.336 0.677 20 30 BCEDLO C=C[C@H](C(=O)OC)[NH+]1CCC(C2(O)CC2)CC1 ZINC000593048793 347844404 /nfs/dbraw/zinc/84/44/04/347844404.db2.gz HQOHCNQDXNOSQS-LLVKDONJSA-N 1 2 239.315 0.951 20 30 BCEDLO CC[C@H]1C[N@H+](CC(=O)NCC#N)[C@H](C)CO1 ZINC000593061775 347848687 /nfs/dbraw/zinc/84/86/87/347848687.db2.gz DXESVONWADNUDR-ZJUUUORDSA-N 1 2 225.292 0.125 20 30 BCEDLO CC[C@H]1C[N@@H+](CC(=O)NCC#N)[C@H](C)CO1 ZINC000593061775 347848690 /nfs/dbraw/zinc/84/86/90/347848690.db2.gz DXESVONWADNUDR-ZJUUUORDSA-N 1 2 225.292 0.125 20 30 BCEDLO COC(=O)[C@@H]1C[N@H+](CCCC#N)C[C@H](C)O1 ZINC000593084769 347852024 /nfs/dbraw/zinc/85/20/24/347852024.db2.gz OWZCTVIWMXPZRG-UWVGGRQHSA-N 1 2 226.276 0.552 20 30 BCEDLO COC(=O)[C@@H]1C[N@@H+](CCCC#N)C[C@H](C)O1 ZINC000593084769 347852027 /nfs/dbraw/zinc/85/20/27/347852027.db2.gz OWZCTVIWMXPZRG-UWVGGRQHSA-N 1 2 226.276 0.552 20 30 BCEDLO CN(CCC#N)C(=O)[C@H]1CCc2c[nH+]cn2C1 ZINC000592943622 347833404 /nfs/dbraw/zinc/83/34/04/347833404.db2.gz NOBBWCMGNPOJQW-JTQLQIEISA-N 1 2 232.287 0.818 20 30 BCEDLO N#CC1(C[N@H+]2C[C@@H]3C[C@H]2C[S@@]3=O)CC1 ZINC000593102309 347858678 /nfs/dbraw/zinc/85/86/78/347858678.db2.gz VOVUGZKELYWGLL-FZNYLWTLSA-N 1 2 210.302 0.495 20 30 BCEDLO N#CC1(C[N@@H+]2C[C@@H]3C[C@H]2C[S@@]3=O)CC1 ZINC000593102309 347858680 /nfs/dbraw/zinc/85/86/80/347858680.db2.gz VOVUGZKELYWGLL-FZNYLWTLSA-N 1 2 210.302 0.495 20 30 BCEDLO CC[C@@H]1C[C@H]1C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000593153642 347866250 /nfs/dbraw/zinc/86/62/50/347866250.db2.gz ZBVBKFAMSLTHKL-FOGDFJRCSA-N 1 2 223.320 0.993 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)CC1(C#N)CC1 ZINC000593153427 347866259 /nfs/dbraw/zinc/86/62/59/347866259.db2.gz OSFGGLUTWXGKSB-NSHDSACASA-N 1 2 234.303 0.640 20 30 BCEDLO Cc1nccc(C(=O)N[C@@](C)(C#N)C[NH+](C)C)n1 ZINC000593155270 347866842 /nfs/dbraw/zinc/86/68/42/347866842.db2.gz HNTYZNQLHIWOHC-LBPRGKRZSA-N 1 2 247.302 0.359 20 30 BCEDLO CC[C@H](C#N)C(=O)N[C@H]1CCc2c[nH+]cn2C1 ZINC000593699156 347930818 /nfs/dbraw/zinc/93/08/18/347930818.db2.gz ZHUWBZMGVHQJRV-ZJUUUORDSA-N 1 2 232.287 0.864 20 30 BCEDLO C[C@@H](C#N)C[NH2+]C[C@@H](C)S(C)(=O)=O ZINC000577365650 365935085 /nfs/dbraw/zinc/93/50/85/365935085.db2.gz FETVHKACBZMODO-JGVFFNPUSA-N 1 2 204.295 0.169 20 30 BCEDLO C[C@H](C[NH2+]C[C@H](C)C#N)S(C)(=O)=O ZINC000577365638 365935500 /nfs/dbraw/zinc/93/55/00/365935500.db2.gz FETVHKACBZMODO-HTQZYQBOSA-N 1 2 204.295 0.169 20 30 BCEDLO CC[C@@H](C#N)C(=O)N[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000593540586 347909596 /nfs/dbraw/zinc/90/95/96/347909596.db2.gz CKFADOIZPPIGEQ-IUCAKERBSA-N 1 2 232.287 0.933 20 30 BCEDLO CC[C@@H](C#N)C(=O)N[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000593540586 347909598 /nfs/dbraw/zinc/90/95/98/347909598.db2.gz CKFADOIZPPIGEQ-IUCAKERBSA-N 1 2 232.287 0.933 20 30 BCEDLO CC1(C)C[NH+](CC(=O)N[C@@]2(C#N)CCOC2)C1 ZINC000594343467 348037589 /nfs/dbraw/zinc/03/75/89/348037589.db2.gz LKFVFBRULNJDIA-GFCCVEGCSA-N 1 2 237.303 0.127 20 30 BCEDLO C=CCOCCC[NH2+][C@@H](C=C)C(=O)OC ZINC000594732232 348109219 /nfs/dbraw/zinc/10/92/19/348109219.db2.gz VMWZGEQUFYZOGG-JTQLQIEISA-N 1 2 213.277 0.896 20 30 BCEDLO C=C[C@](C)(O)C(=O)NCCc1cn(C)c[nH+]1 ZINC000616208110 348140011 /nfs/dbraw/zinc/14/00/11/348140011.db2.gz UAUAPLYBYXZHNK-NSHDSACASA-N 1 2 223.276 0.016 20 30 BCEDLO CCN1CC[C@H]([N@H+](C)C[C@@H](C)C#N)C1=O ZINC000595301722 348219839 /nfs/dbraw/zinc/21/98/39/348219839.db2.gz NPCFYWGWLLMNHF-UWVGGRQHSA-N 1 2 209.293 0.699 20 30 BCEDLO CCN1CC[C@H]([N@@H+](C)C[C@@H](C)C#N)C1=O ZINC000595301722 348219841 /nfs/dbraw/zinc/21/98/41/348219841.db2.gz NPCFYWGWLLMNHF-UWVGGRQHSA-N 1 2 209.293 0.699 20 30 BCEDLO C[C@@H]1C(=O)NCC[N@H+]1CCc1ccc(C#N)cc1 ZINC000595307396 348222660 /nfs/dbraw/zinc/22/26/60/348222660.db2.gz UVYFVFUJDSDGEJ-LLVKDONJSA-N 1 2 243.310 0.921 20 30 BCEDLO C[C@@H]1C(=O)NCC[N@@H+]1CCc1ccc(C#N)cc1 ZINC000595307396 348222665 /nfs/dbraw/zinc/22/26/65/348222665.db2.gz UVYFVFUJDSDGEJ-LLVKDONJSA-N 1 2 243.310 0.921 20 30 BCEDLO Cn1c[nH+]c(CN2CCN(CCC#N)CC2)c1 ZINC000595391199 348243981 /nfs/dbraw/zinc/24/39/81/348243981.db2.gz GLOLNSWIZGKFSO-UHFFFAOYSA-N 1 2 233.319 0.451 20 30 BCEDLO Cn1cc[nH+]c1CNC(=O)N1CC[C@@](C)(C#N)C1 ZINC000595515479 348260314 /nfs/dbraw/zinc/26/03/14/348260314.db2.gz KWDJYJFPILGFEF-LBPRGKRZSA-N 1 2 247.302 0.865 20 30 BCEDLO C[N@H+](CCCCC#N)Cc1n[nH]c(=O)o1 ZINC000595546857 348267713 /nfs/dbraw/zinc/26/77/13/348267713.db2.gz JLYARYMPPJBLDH-UHFFFAOYSA-N 1 2 210.237 0.901 20 30 BCEDLO C[N@@H+](CCCCC#N)Cc1n[nH]c(=O)o1 ZINC000595546857 348267715 /nfs/dbraw/zinc/26/77/15/348267715.db2.gz JLYARYMPPJBLDH-UHFFFAOYSA-N 1 2 210.237 0.901 20 30 BCEDLO CC[C@@H](CC#N)[NH2+][C@H]1CON(CC)C1=O ZINC000595531303 348273898 /nfs/dbraw/zinc/27/38/98/348273898.db2.gz WJRJICOXWFBQTA-IUCAKERBSA-N 1 2 211.265 0.431 20 30 BCEDLO CCc1nnc([C@H](C)[N@@H+]2CC[C@@](O)(CC#N)C2)[nH]1 ZINC000595560502 348281258 /nfs/dbraw/zinc/28/12/58/348281258.db2.gz YTIPAMRSXYQWDI-CABZTGNLSA-N 1 2 249.318 0.779 20 30 BCEDLO CCc1nnc([C@H](C)[N@H+]2CC[C@@](O)(CC#N)C2)[nH]1 ZINC000595560502 348281261 /nfs/dbraw/zinc/28/12/61/348281261.db2.gz YTIPAMRSXYQWDI-CABZTGNLSA-N 1 2 249.318 0.779 20 30 BCEDLO CC[N@H+](CCCN1C(=O)CNC1=O)[C@@H](C)C#N ZINC000595811825 348351246 /nfs/dbraw/zinc/35/12/46/348351246.db2.gz BZDVDOPAPWYCMP-VIFPVBQESA-N 1 2 238.291 0.162 20 30 BCEDLO CC[N@@H+](CCCN1C(=O)CNC1=O)[C@@H](C)C#N ZINC000595811825 348351249 /nfs/dbraw/zinc/35/12/49/348351249.db2.gz BZDVDOPAPWYCMP-VIFPVBQESA-N 1 2 238.291 0.162 20 30 BCEDLO Cn1cc(C[N@H+](C)[C@@H]2CC[C@H](C#N)C2)nn1 ZINC000595758255 348331604 /nfs/dbraw/zinc/33/16/04/348331604.db2.gz LSQZCQCZZMZKDJ-GXSJLCMTSA-N 1 2 219.292 0.939 20 30 BCEDLO Cn1cc(C[N@@H+](C)[C@@H]2CC[C@H](C#N)C2)nn1 ZINC000595758255 348331606 /nfs/dbraw/zinc/33/16/06/348331606.db2.gz LSQZCQCZZMZKDJ-GXSJLCMTSA-N 1 2 219.292 0.939 20 30 BCEDLO Cn1cc(C[N@H+](C)[C@H]2CC[C@@H](C#N)C2)nn1 ZINC000595758258 348331678 /nfs/dbraw/zinc/33/16/78/348331678.db2.gz LSQZCQCZZMZKDJ-KOLCDFICSA-N 1 2 219.292 0.939 20 30 BCEDLO Cn1cc(C[N@@H+](C)[C@H]2CC[C@@H](C#N)C2)nn1 ZINC000595758258 348331680 /nfs/dbraw/zinc/33/16/80/348331680.db2.gz LSQZCQCZZMZKDJ-KOLCDFICSA-N 1 2 219.292 0.939 20 30 BCEDLO C[C@H](CCC#N)[N@H+](C)Cc1cn(C)nn1 ZINC000595760334 348332788 /nfs/dbraw/zinc/33/27/88/348332788.db2.gz RPFDKJYJDPKJIK-SECBINFHSA-N 1 2 207.281 0.939 20 30 BCEDLO C[C@H](CCC#N)[N@@H+](C)Cc1cn(C)nn1 ZINC000595760334 348332790 /nfs/dbraw/zinc/33/27/90/348332790.db2.gz RPFDKJYJDPKJIK-SECBINFHSA-N 1 2 207.281 0.939 20 30 BCEDLO CC[N@H+](CCCC(=O)NC(N)=O)[C@H](C)C#N ZINC000595814909 348342790 /nfs/dbraw/zinc/34/27/90/348342790.db2.gz ZVIOZVWDSPGABD-MRVPVSSYSA-N 1 2 226.280 0.195 20 30 BCEDLO CC[N@@H+](CCCC(=O)NC(N)=O)[C@H](C)C#N ZINC000595814909 348342792 /nfs/dbraw/zinc/34/27/92/348342792.db2.gz ZVIOZVWDSPGABD-MRVPVSSYSA-N 1 2 226.280 0.195 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@@H+]1CC[C@](C)(C#N)C1 ZINC000595832335 348366721 /nfs/dbraw/zinc/36/67/21/348366721.db2.gz AVSCQVPPWZLNKZ-ZYHUDNBSSA-N 1 2 221.304 0.913 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@H+]1CC[C@](C)(C#N)C1 ZINC000595832335 348366723 /nfs/dbraw/zinc/36/67/23/348366723.db2.gz AVSCQVPPWZLNKZ-ZYHUDNBSSA-N 1 2 221.304 0.913 20 30 BCEDLO C[C@]1(C#N)CC[N@H+](CC(=O)N2CCOCC2)C1 ZINC000595834348 348368226 /nfs/dbraw/zinc/36/82/26/348368226.db2.gz JEINBWAZESCNOE-GFCCVEGCSA-N 1 2 237.303 0.081 20 30 BCEDLO C[C@]1(C#N)CC[N@@H+](CC(=O)N2CCOCC2)C1 ZINC000595834348 348368227 /nfs/dbraw/zinc/36/82/27/348368227.db2.gz JEINBWAZESCNOE-GFCCVEGCSA-N 1 2 237.303 0.081 20 30 BCEDLO C[C@H](C(=O)N(C)C)[N@@H+]1CC[C@](C)(C#N)C1 ZINC000595834281 348368281 /nfs/dbraw/zinc/36/82/81/348368281.db2.gz ILMHELRCZPEVHH-MWLCHTKSSA-N 1 2 209.293 0.699 20 30 BCEDLO C[C@H](C(=O)N(C)C)[N@H+]1CC[C@](C)(C#N)C1 ZINC000595834281 348368284 /nfs/dbraw/zinc/36/82/84/348368284.db2.gz ILMHELRCZPEVHH-MWLCHTKSSA-N 1 2 209.293 0.699 20 30 BCEDLO C[C@]1(C#N)CCN(CCC[NH+]2CCOCC2)C1 ZINC000595837114 348370658 /nfs/dbraw/zinc/37/06/58/348370658.db2.gz DJULOAPAPWZTBS-CYBMUJFWSA-N 1 2 237.347 0.944 20 30 BCEDLO CCN(C)C(=O)C[N@@H+]1CC[C@](C)(C#N)C1 ZINC000595840230 348373379 /nfs/dbraw/zinc/37/33/79/348373379.db2.gz PMDLJXMXDZTSIR-LLVKDONJSA-N 1 2 209.293 0.700 20 30 BCEDLO CCN(C)C(=O)C[N@H+]1CC[C@](C)(C#N)C1 ZINC000595840230 348373380 /nfs/dbraw/zinc/37/33/80/348373380.db2.gz PMDLJXMXDZTSIR-LLVKDONJSA-N 1 2 209.293 0.700 20 30 BCEDLO C[C@H](C[NH+]1CCOCC1)N1CC[C@@](C)(C#N)C1 ZINC000595842884 348378769 /nfs/dbraw/zinc/37/87/69/348378769.db2.gz HYMWEZGBHWKSMK-OLZOCXBDSA-N 1 2 237.347 0.943 20 30 BCEDLO CC(C)NC(=O)NCC[N@@H+]1CC[C@@](C)(C#N)C1 ZINC000595842848 348379065 /nfs/dbraw/zinc/37/90/65/348379065.db2.gz VRMSSTHCYXOFOT-LBPRGKRZSA-N 1 2 238.335 0.930 20 30 BCEDLO CC(C)NC(=O)NCC[N@H+]1CC[C@@](C)(C#N)C1 ZINC000595842848 348379067 /nfs/dbraw/zinc/37/90/67/348379067.db2.gz VRMSSTHCYXOFOT-LBPRGKRZSA-N 1 2 238.335 0.930 20 30 BCEDLO CCOC(=O)C12CC(C1)C[N@@H+]2CC#CCOC ZINC000595871878 348386390 /nfs/dbraw/zinc/38/63/90/348386390.db2.gz SNYQAVPBMXXNPS-UHFFFAOYSA-N 1 2 237.299 0.664 20 30 BCEDLO CCOC(=O)C12CC(C1)C[N@H+]2CC#CCOC ZINC000595871878 348386392 /nfs/dbraw/zinc/38/63/92/348386392.db2.gz SNYQAVPBMXXNPS-UHFFFAOYSA-N 1 2 237.299 0.664 20 30 BCEDLO CC[N@H+](CC[C@@H]1CCNC1=O)[C@H](C)C#N ZINC000595821142 348363070 /nfs/dbraw/zinc/36/30/70/348363070.db2.gz UDEQKGUFZZCGQM-ZJUUUORDSA-N 1 2 209.293 0.747 20 30 BCEDLO CC[N@@H+](CC[C@@H]1CCNC1=O)[C@H](C)C#N ZINC000595821142 348363073 /nfs/dbraw/zinc/36/30/73/348363073.db2.gz UDEQKGUFZZCGQM-ZJUUUORDSA-N 1 2 209.293 0.747 20 30 BCEDLO C#CC[N@@H+]([C@@H](C)CS(C)(=O)=O)C1CC1 ZINC000113261884 323184765 /nfs/dbraw/zinc/18/47/65/323184765.db2.gz UTLOIXCJVNJANM-VIFPVBQESA-N 1 2 215.318 0.517 20 30 BCEDLO C#CC[N@H+]([C@@H](C)CS(C)(=O)=O)C1CC1 ZINC000113261884 323184766 /nfs/dbraw/zinc/18/47/66/323184766.db2.gz UTLOIXCJVNJANM-VIFPVBQESA-N 1 2 215.318 0.517 20 30 BCEDLO Cn1ncc(C#N)c1NCCCn1cc[nH+]c1 ZINC000596050206 348432417 /nfs/dbraw/zinc/43/24/17/348432417.db2.gz BYFKRPDZKJPELX-UHFFFAOYSA-N 1 2 230.275 0.990 20 30 BCEDLO Cn1ncc(C#N)c1NCCn1cc[nH+]c1 ZINC000596059017 348435308 /nfs/dbraw/zinc/43/53/08/348435308.db2.gz DNTVUSGBHGMHIO-UHFFFAOYSA-N 1 2 216.248 0.600 20 30 BCEDLO Cn1ncc(C#N)c1N1CCn2c[nH+]cc2C1 ZINC000596237749 348482706 /nfs/dbraw/zinc/48/27/06/348482706.db2.gz JAQVHQOFPLUPQE-UHFFFAOYSA-N 1 2 228.259 0.508 20 30 BCEDLO C[C@H](Nc1ncncc1C#N)c1[nH+]ccn1C ZINC000596543368 348584358 /nfs/dbraw/zinc/58/43/58/348584358.db2.gz SFJJXIOJLDXGQB-QMMMGPOBSA-N 1 2 228.259 0.677 20 30 BCEDLO C[C@H](C#N)CNC(=O)N(C)Cc1c[nH+]c[nH]1 ZINC000596551411 348587296 /nfs/dbraw/zinc/58/72/96/348587296.db2.gz PEYNNXXVJUSJKN-MRVPVSSYSA-N 1 2 221.264 0.711 20 30 BCEDLO C[C@H](C#N)CNC(=O)N(C)Cc1c[nH]c[nH+]1 ZINC000596551411 348587303 /nfs/dbraw/zinc/58/73/03/348587303.db2.gz PEYNNXXVJUSJKN-MRVPVSSYSA-N 1 2 221.264 0.711 20 30 BCEDLO CN(CCC#N)C(=O)[C@@H]1C[C@H]1c1c[nH+]cn1C ZINC000596910318 348632077 /nfs/dbraw/zinc/63/20/77/348632077.db2.gz JBMCJPYQKSFKNY-NXEZZACHSA-N 1 2 232.287 0.896 20 30 BCEDLO C[C@H](CC#N)C(=O)N1CC(n2cc[nH+]c2)C1 ZINC000597237752 348702123 /nfs/dbraw/zinc/70/21/23/348702123.db2.gz HHRAIAPAIBNCFY-SECBINFHSA-N 1 2 218.260 0.816 20 30 BCEDLO Cn1c[nH+]cc1[C@@H]1C[C@H]1C(=O)N1CC(C#N)C1 ZINC000597698912 348796211 /nfs/dbraw/zinc/79/62/11/348796211.db2.gz OFZRHKVWMNEMMI-NXEZZACHSA-N 1 2 230.271 0.506 20 30 BCEDLO N#CCCCNC(=O)[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000597491431 348750383 /nfs/dbraw/zinc/75/03/83/348750383.db2.gz JULDMJKBYNBMNV-SECBINFHSA-N 1 2 232.287 0.935 20 30 BCEDLO N#CCCCNC(=O)[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000597491431 348750386 /nfs/dbraw/zinc/75/03/86/348750386.db2.gz JULDMJKBYNBMNV-SECBINFHSA-N 1 2 232.287 0.935 20 30 BCEDLO CN(Cc1c[nH+]c[nH]1)C(=O)C(C)(C)C#N ZINC000597865761 348831892 /nfs/dbraw/zinc/83/18/92/348831892.db2.gz VZHWMPAVQLCBFV-UHFFFAOYSA-N 1 2 206.249 0.918 20 30 BCEDLO CN(Cc1c[nH]c[nH+]1)C(=O)C(C)(C)C#N ZINC000597865761 348831894 /nfs/dbraw/zinc/83/18/94/348831894.db2.gz VZHWMPAVQLCBFV-UHFFFAOYSA-N 1 2 206.249 0.918 20 30 BCEDLO C[C@@H](C#N)N(C(=O)Cn1cc[nH+]c1)C1CC1 ZINC000598129730 348897420 /nfs/dbraw/zinc/89/74/20/348897420.db2.gz YECYWGRIEUBAJP-VIFPVBQESA-N 1 2 218.260 0.786 20 30 BCEDLO CC(C)(C#N)C[C@H](O)C[N@@H+]1CCn2cncc2C1 ZINC000598618439 349002185 /nfs/dbraw/zinc/00/21/85/349002185.db2.gz YGCDDPZUHAAIHV-LBPRGKRZSA-N 1 2 248.330 0.999 20 30 BCEDLO CC(C)(C#N)C[C@H](O)C[N@H+]1CCn2cncc2C1 ZINC000598618439 349002187 /nfs/dbraw/zinc/00/21/87/349002187.db2.gz YGCDDPZUHAAIHV-LBPRGKRZSA-N 1 2 248.330 0.999 20 30 BCEDLO CC(C)(C#N)C[C@H](O)CN1CCn2c[nH+]cc2C1 ZINC000598618439 349002188 /nfs/dbraw/zinc/00/21/88/349002188.db2.gz YGCDDPZUHAAIHV-LBPRGKRZSA-N 1 2 248.330 0.999 20 30 BCEDLO COC(=O)C[N@H+](C)C[C@H](O)CC(C)(C)C#N ZINC000598587489 348995877 /nfs/dbraw/zinc/99/58/77/348995877.db2.gz RGZSWNAMRHUABR-SECBINFHSA-N 1 2 228.292 0.392 20 30 BCEDLO COC(=O)C[N@@H+](C)C[C@H](O)CC(C)(C)C#N ZINC000598587489 348995880 /nfs/dbraw/zinc/99/58/80/348995880.db2.gz RGZSWNAMRHUABR-SECBINFHSA-N 1 2 228.292 0.392 20 30 BCEDLO CNS(=O)(=O)CC[N@@H+]1CCC[C@@](C)(C#N)C1 ZINC000598603822 349006323 /nfs/dbraw/zinc/00/63/23/349006323.db2.gz KKDJOXISFOBBER-JTQLQIEISA-N 1 2 245.348 0.161 20 30 BCEDLO CNS(=O)(=O)CC[N@H+]1CCC[C@@](C)(C#N)C1 ZINC000598603822 349006325 /nfs/dbraw/zinc/00/63/25/349006325.db2.gz KKDJOXISFOBBER-JTQLQIEISA-N 1 2 245.348 0.161 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CC[C@H](C)[C@@H](CO)C1 ZINC000598646106 349010488 /nfs/dbraw/zinc/01/04/88/349010488.db2.gz KWRSKVLUELKFOE-HBNTYKKESA-N 1 2 227.304 0.664 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CC[C@H](C)[C@@H](CO)C1 ZINC000598646106 349010489 /nfs/dbraw/zinc/01/04/89/349010489.db2.gz KWRSKVLUELKFOE-HBNTYKKESA-N 1 2 227.304 0.664 20 30 BCEDLO N#C[C@H](NC(=O)Cn1cc[nH+]c1)C1CC1 ZINC000308896352 349055477 /nfs/dbraw/zinc/05/54/77/349055477.db2.gz ZMMAXGPXQMVTFY-VIFPVBQESA-N 1 2 204.233 0.301 20 30 BCEDLO CC[C@](C)(C#N)C(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000598949627 349071021 /nfs/dbraw/zinc/07/10/21/349071021.db2.gz ZJZGVKAOJXQBLT-JOYOIKCWSA-N 1 2 232.287 0.864 20 30 BCEDLO CC(C)(C)CN(CCC#N)c1nc(N)[nH+]c(N)n1 ZINC000599058156 349085640 /nfs/dbraw/zinc/08/56/40/349085640.db2.gz DSBGLAASQHFTMZ-UHFFFAOYSA-N 1 2 249.322 0.463 20 30 BCEDLO CC[C@@H](C#N)C(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000598940982 349062564 /nfs/dbraw/zinc/06/25/64/349062564.db2.gz ZTFLNIJIJJBWGG-IUCAKERBSA-N 1 2 218.260 0.474 20 30 BCEDLO C[N@@H+]1CCOC[C@H]1CNc1cncc(C#N)n1 ZINC000599161581 349108889 /nfs/dbraw/zinc/10/88/89/349108889.db2.gz SUJIEZXQOCEKHN-SNVBAGLBSA-N 1 2 233.275 0.091 20 30 BCEDLO C[N@H+]1CCOC[C@H]1CNc1cncc(C#N)n1 ZINC000599161581 349108893 /nfs/dbraw/zinc/10/88/93/349108893.db2.gz SUJIEZXQOCEKHN-SNVBAGLBSA-N 1 2 233.275 0.091 20 30 BCEDLO C[N@@H+]1CCOC[C@H]1CNc1ccnc(C#N)c1 ZINC000599160483 349108899 /nfs/dbraw/zinc/10/88/99/349108899.db2.gz KBLUTVIWBUIEIY-GFCCVEGCSA-N 1 2 232.287 0.118 20 30 BCEDLO C[N@H+]1CCOC[C@H]1CNc1ccnc(C#N)c1 ZINC000599160483 349108903 /nfs/dbraw/zinc/10/89/03/349108903.db2.gz KBLUTVIWBUIEIY-GFCCVEGCSA-N 1 2 232.287 0.118 20 30 BCEDLO C[N@@H+]1CCOC[C@H]1CNc1ccncc1C#N ZINC000599161839 349108957 /nfs/dbraw/zinc/10/89/57/349108957.db2.gz WTBIEXBGVCRSFM-LLVKDONJSA-N 1 2 232.287 0.118 20 30 BCEDLO C[N@H+]1CCOC[C@H]1CNc1ccncc1C#N ZINC000599161839 349108961 /nfs/dbraw/zinc/10/89/61/349108961.db2.gz WTBIEXBGVCRSFM-LLVKDONJSA-N 1 2 232.287 0.118 20 30 BCEDLO COC(=O)COCCNc1cc(C)[nH+]cc1C#N ZINC000599159258 349109061 /nfs/dbraw/zinc/10/90/61/349109061.db2.gz OBRGJYXAQRDBFN-UHFFFAOYSA-N 1 2 249.270 0.285 20 30 BCEDLO COC(=O)C[C@@H](O)CNc1cc(C)[nH+]cc1C#N ZINC000599166310 349109653 /nfs/dbraw/zinc/10/96/53/349109653.db2.gz ZDQLRCWTUCQEBC-SNVBAGLBSA-N 1 2 249.270 0.020 20 30 BCEDLO Cc1cc(NC2CC(CO)(CO)C2)c(C#N)c[nH+]1 ZINC000599178432 349121024 /nfs/dbraw/zinc/12/10/24/349121024.db2.gz FGDKMEANUZEXIE-UHFFFAOYSA-N 1 2 247.298 0.229 20 30 BCEDLO CC(=O)NC[C@H]1CCCC[N@@H+]1CCC#N ZINC000599705711 349249419 /nfs/dbraw/zinc/24/94/19/349249419.db2.gz ZHBQIZRWHRBONY-LLVKDONJSA-N 1 2 209.293 0.891 20 30 BCEDLO CC(=O)NC[C@H]1CCCC[N@H+]1CCC#N ZINC000599705711 349249422 /nfs/dbraw/zinc/24/94/22/349249422.db2.gz ZHBQIZRWHRBONY-LLVKDONJSA-N 1 2 209.293 0.891 20 30 BCEDLO C=C[C@H]([NH2+]C[C@@]1(C)CCOC1)C(=O)OC ZINC000308964814 349258937 /nfs/dbraw/zinc/25/89/37/349258937.db2.gz URLLXLBCSSKHJR-GXSJLCMTSA-N 1 2 213.277 0.730 20 30 BCEDLO CCN(CCC#N)C(=O)C[N@H+](C)Cc1cn[nH]c1 ZINC000085825465 349278288 /nfs/dbraw/zinc/27/82/88/349278288.db2.gz RPFDFTPWUWFFLC-UHFFFAOYSA-N 1 2 249.318 0.604 20 30 BCEDLO CCN(CCC#N)C(=O)C[N@@H+](C)Cc1cn[nH]c1 ZINC000085825465 349278292 /nfs/dbraw/zinc/27/82/92/349278292.db2.gz RPFDFTPWUWFFLC-UHFFFAOYSA-N 1 2 249.318 0.604 20 30 BCEDLO C[C@@H](CC#N)n1[nH]c2c(c1=O)C[NH2+]CC2 ZINC000601935653 349389603 /nfs/dbraw/zinc/38/96/03/349389603.db2.gz LHEVVVNCDXSOHA-JGVFFNPUSA-N 1 2 206.249 0.096 20 30 BCEDLO N#CC1(C[C@@H](O)C[NH+]2CC(OC(F)F)C2)CC1 ZINC000601957521 349400233 /nfs/dbraw/zinc/40/02/33/349400233.db2.gz IFXSALQKHDJVCU-MRVPVSSYSA-N 1 2 246.257 0.965 20 30 BCEDLO CN1CCCC[C@@H]([N@H+](C)CCC#N)C1=O ZINC000601969769 349407013 /nfs/dbraw/zinc/40/70/13/349407013.db2.gz LIFRBWMSDCMQEK-SNVBAGLBSA-N 1 2 209.293 0.843 20 30 BCEDLO CN1CCCC[C@@H]([N@@H+](C)CCC#N)C1=O ZINC000601969769 349407015 /nfs/dbraw/zinc/40/70/15/349407015.db2.gz LIFRBWMSDCMQEK-SNVBAGLBSA-N 1 2 209.293 0.843 20 30 BCEDLO COCC[N@H+](CCC#N)C[C@H](O)C(C)C ZINC000300845733 349362130 /nfs/dbraw/zinc/36/21/30/349362130.db2.gz GBMBKDZBWIGAGR-NSHDSACASA-N 1 2 214.309 0.865 20 30 BCEDLO COCC[N@@H+](CCC#N)C[C@H](O)C(C)C ZINC000300845733 349362133 /nfs/dbraw/zinc/36/21/33/349362133.db2.gz GBMBKDZBWIGAGR-NSHDSACASA-N 1 2 214.309 0.865 20 30 BCEDLO CCc1c[nH]c(CC(=O)N(C)CC#N)[nH+]1 ZINC000602085020 349432952 /nfs/dbraw/zinc/43/29/52/349432952.db2.gz DUYLOYAYZZVGAI-UHFFFAOYSA-N 1 2 206.249 0.497 20 30 BCEDLO C=CCNC(=O)N1CCc2c([nH+]cn2C)C1 ZINC000603978982 350064517 /nfs/dbraw/zinc/06/45/17/350064517.db2.gz BHPVXEHDPUEZFO-UHFFFAOYSA-N 1 2 220.276 0.674 20 30 BCEDLO COCC[N@H+](CCC#N)C[C@@H]1CCC(=O)N1 ZINC000303218665 350108224 /nfs/dbraw/zinc/10/82/24/350108224.db2.gz LFEIFYDEBRYAON-JTQLQIEISA-N 1 2 225.292 0.127 20 30 BCEDLO COCC[N@@H+](CCC#N)C[C@@H]1CCC(=O)N1 ZINC000303218665 350108229 /nfs/dbraw/zinc/10/82/29/350108229.db2.gz LFEIFYDEBRYAON-JTQLQIEISA-N 1 2 225.292 0.127 20 30 BCEDLO C#CCNC(=O)NCCCNc1cccc[nH+]1 ZINC000043480941 323275926 /nfs/dbraw/zinc/27/59/26/323275926.db2.gz ATIHYCLBCWEMMG-UHFFFAOYSA-N 1 2 232.287 0.816 20 30 BCEDLO CCN(CC#N)C(=O)[C@H]1CCc2[nH+]ccn2C1 ZINC000365295845 350218197 /nfs/dbraw/zinc/21/81/97/350218197.db2.gz ZRXKGVGKHMHSBI-JTQLQIEISA-N 1 2 232.287 0.818 20 30 BCEDLO C=C[C@H](C(=O)OC)[NH+]1CCC(C(=O)NC)CC1 ZINC000304194969 350238311 /nfs/dbraw/zinc/23/83/11/350238311.db2.gz AOLZREFDWVZPSJ-SNVBAGLBSA-N 1 2 240.303 0.172 20 30 BCEDLO C=C(C)COCCNC(=O)Cn1cc[nH+]c1 ZINC000309318853 350307214 /nfs/dbraw/zinc/30/72/14/350307214.db2.gz GPFMEMURJLDKFE-UHFFFAOYSA-N 1 2 223.276 0.592 20 30 BCEDLO N#CCNC(=O)[C@@H]1CC[N@@H+]1Cc1ccccc1 ZINC000365630153 350407241 /nfs/dbraw/zinc/40/72/41/350407241.db2.gz KLDCVZCWAANEMX-LBPRGKRZSA-N 1 2 229.283 0.901 20 30 BCEDLO N#CCNC(=O)[C@@H]1CC[N@H+]1Cc1ccccc1 ZINC000365630153 350407243 /nfs/dbraw/zinc/40/72/43/350407243.db2.gz KLDCVZCWAANEMX-LBPRGKRZSA-N 1 2 229.283 0.901 20 30 BCEDLO C=CC[N@@H+](CCOCC)[C@@H]1CCS(=O)(=O)C1 ZINC000336671434 350435482 /nfs/dbraw/zinc/43/54/82/350435482.db2.gz JREYIPDEQJFTQS-LLVKDONJSA-N 1 2 247.360 0.698 20 30 BCEDLO C=CC[N@H+](CCOCC)[C@@H]1CCS(=O)(=O)C1 ZINC000336671434 350435486 /nfs/dbraw/zinc/43/54/86/350435486.db2.gz JREYIPDEQJFTQS-LLVKDONJSA-N 1 2 247.360 0.698 20 30 BCEDLO CC[N@H+](C[C@@H](C)C#N)[C@@H]1CCCNC1=O ZINC000336645391 350414854 /nfs/dbraw/zinc/41/48/54/350414854.db2.gz HYJBBXMKFHIAAH-VHSXEESVSA-N 1 2 209.293 0.747 20 30 BCEDLO CC[N@@H+](C[C@@H](C)C#N)[C@@H]1CCCNC1=O ZINC000336645391 350414858 /nfs/dbraw/zinc/41/48/58/350414858.db2.gz HYJBBXMKFHIAAH-VHSXEESVSA-N 1 2 209.293 0.747 20 30 BCEDLO N#CCCC[N@@H+]1CCN(C2CC2)C(=O)C1 ZINC000336646241 350415910 /nfs/dbraw/zinc/41/59/10/350415910.db2.gz JWANCDXXVYOEKT-UHFFFAOYSA-N 1 2 207.277 0.597 20 30 BCEDLO N#CCCC[N@H+]1CCN(C2CC2)C(=O)C1 ZINC000336646241 350415912 /nfs/dbraw/zinc/41/59/12/350415912.db2.gz JWANCDXXVYOEKT-UHFFFAOYSA-N 1 2 207.277 0.597 20 30 BCEDLO C=C(CC)CNC(=O)NC[C@@H]1COCC[N@@H+]1C ZINC000624178448 350431366 /nfs/dbraw/zinc/43/13/66/350431366.db2.gz JVGOMCGXEWCIJR-LLVKDONJSA-N 1 2 241.335 0.582 20 30 BCEDLO C=C(CC)CNC(=O)NC[C@@H]1COCC[N@H+]1C ZINC000624178448 350431368 /nfs/dbraw/zinc/43/13/68/350431368.db2.gz JVGOMCGXEWCIJR-LLVKDONJSA-N 1 2 241.335 0.582 20 30 BCEDLO C[C@H](C#N)C[N@H+](CCCS(N)(=O)=O)C1CC1 ZINC000336681594 350441139 /nfs/dbraw/zinc/44/11/39/350441139.db2.gz QXTMSJPNSJPQGV-SECBINFHSA-N 1 2 245.348 0.289 20 30 BCEDLO C[C@H](C#N)C[N@@H+](CCCS(N)(=O)=O)C1CC1 ZINC000336681594 350441141 /nfs/dbraw/zinc/44/11/41/350441141.db2.gz QXTMSJPNSJPQGV-SECBINFHSA-N 1 2 245.348 0.289 20 30 BCEDLO C=CCOCC(=O)N[C@H]1CCn2cc[nH+]c2C1 ZINC000427996848 191105184 /nfs/dbraw/zinc/10/51/84/191105184.db2.gz PSVNWSDIWUUGIU-JTQLQIEISA-N 1 2 235.287 0.517 20 30 BCEDLO C=CC[C@H](CO)NC(=O)[C@H]1CCn2cc[nH+]c2C1 ZINC000337050553 350546219 /nfs/dbraw/zinc/54/62/19/350546219.db2.gz JICDLKKRWLBXJJ-WDEREUQCSA-N 1 2 249.314 0.499 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1CCC[C@H](C(=O)NC)C1 ZINC000304219817 350710670 /nfs/dbraw/zinc/71/06/70/350710670.db2.gz LNHSDCCNIMJORX-UWVGGRQHSA-N 1 2 240.303 0.172 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1CCC[C@H](C(=O)NC)C1 ZINC000304219817 350710671 /nfs/dbraw/zinc/71/06/71/350710671.db2.gz LNHSDCCNIMJORX-UWVGGRQHSA-N 1 2 240.303 0.172 20 30 BCEDLO CC#CC[N@@H+](C)CC(=O)NC(=O)NCCCC ZINC000339756752 350817518 /nfs/dbraw/zinc/81/75/18/350817518.db2.gz NBBZSZSKDMIWAI-UHFFFAOYSA-N 1 2 239.319 0.567 20 30 BCEDLO CC#CC[N@H+](C)CC(=O)NC(=O)NCCCC ZINC000339756752 350817520 /nfs/dbraw/zinc/81/75/20/350817520.db2.gz NBBZSZSKDMIWAI-UHFFFAOYSA-N 1 2 239.319 0.567 20 30 BCEDLO CC#CC[N@H+](C)CC(=O)N(C)CC1CC1 ZINC000339754243 350818932 /nfs/dbraw/zinc/81/89/32/350818932.db2.gz OFUBLDGOHFXFOD-UHFFFAOYSA-N 1 2 208.305 0.810 20 30 BCEDLO CC#CC[N@@H+](C)CC(=O)N(C)CC1CC1 ZINC000339754243 350818933 /nfs/dbraw/zinc/81/89/33/350818933.db2.gz OFUBLDGOHFXFOD-UHFFFAOYSA-N 1 2 208.305 0.810 20 30 BCEDLO CC#CCNC(=O)[C@@H]1CCn2cc(C)[nH+]c2C1 ZINC000626302362 350929435 /nfs/dbraw/zinc/92/94/35/350929435.db2.gz UMGQDTZYGHFYCW-LLVKDONJSA-N 1 2 231.299 0.893 20 30 BCEDLO Cc1nc(N2CCN(CCC#N)CC2)cc[nH+]1 ZINC000273591430 351536798 /nfs/dbraw/zinc/53/67/98/351536798.db2.gz JFTGSBTVEMZZKZ-UHFFFAOYSA-N 1 2 231.303 0.821 20 30 BCEDLO CCNC(=O)C[N@H+](C)[C@@H]1CCC[C@H]1C#N ZINC000250328486 363081661 /nfs/dbraw/zinc/08/16/61/363081661.db2.gz ODJZQPAFGUQMGD-VHSXEESVSA-N 1 2 209.293 0.747 20 30 BCEDLO CCNC(=O)C[N@@H+](C)[C@@H]1CCC[C@H]1C#N ZINC000250328486 363081665 /nfs/dbraw/zinc/08/16/65/363081665.db2.gz ODJZQPAFGUQMGD-VHSXEESVSA-N 1 2 209.293 0.747 20 30 BCEDLO C#CCSCCNC(=O)CCc1[nH]cc[nH+]1 ZINC000287769982 352133713 /nfs/dbraw/zinc/13/37/13/352133713.db2.gz UVYNCXPWOWLJQH-UHFFFAOYSA-N 1 2 237.328 0.825 20 30 BCEDLO COCCN(CCC#N)Cc1cn(C)c[nH+]1 ZINC000618905061 352342157 /nfs/dbraw/zinc/34/21/57/352342157.db2.gz STZSYBHRWNRKNC-UHFFFAOYSA-N 1 2 222.292 0.782 20 30 BCEDLO CO/N=C/C(=O)NCc1c[nH+]ccc1OC ZINC000294471839 352378096 /nfs/dbraw/zinc/37/80/96/352378096.db2.gz IPQMLZYOJWVBCB-NTUHNPAUSA-N 1 2 223.232 0.339 20 30 BCEDLO COC(=O)[C@H]1C[N@@H+]([C@H](C)CCC#N)C[C@@H](C)O1 ZINC000411700565 191204311 /nfs/dbraw/zinc/20/43/11/191204311.db2.gz WQYBHOXERRPWKE-GMTAPVOTSA-N 1 2 240.303 0.941 20 30 BCEDLO COC(=O)[C@H]1C[N@H+]([C@H](C)CCC#N)C[C@@H](C)O1 ZINC000411700565 191204313 /nfs/dbraw/zinc/20/43/13/191204313.db2.gz WQYBHOXERRPWKE-GMTAPVOTSA-N 1 2 240.303 0.941 20 30 BCEDLO CC[C@@H](C#N)C(=O)N[C@H](C)C[NH+]1CCOCC1 ZINC000044825533 352442355 /nfs/dbraw/zinc/44/23/55/352442355.db2.gz AOUJYSMZYCDANC-MNOVXSKESA-N 1 2 239.319 0.373 20 30 BCEDLO CC1(C)C[NH+](CC(=O)N(CCC#N)CCC#N)C1 ZINC000565176587 352739890 /nfs/dbraw/zinc/73/98/90/352739890.db2.gz GPEQUQUNBMMJKY-UHFFFAOYSA-N 1 2 248.330 0.984 20 30 BCEDLO C=CCNC(=O)C[NH2+]Cc1cc(C2CC2)no1 ZINC000638847081 353027217 /nfs/dbraw/zinc/02/72/17/353027217.db2.gz KRJDKJZFGOUSJP-UHFFFAOYSA-N 1 2 235.287 0.944 20 30 BCEDLO CNC(=O)[C@@H]1CCC[C@H]1[NH2+]Cc1nnn(C)n1 ZINC000329159118 538108656 /nfs/dbraw/zinc/10/86/56/538108656.db2.gz DCLXIJVLPHRERE-HTQZYQBOSA-N 1 2 238.295 0.055 20 30 BCEDLO CN1C[C@H](NC(=O)CCc2c[nH+]c[nH]2)CC1=O ZINC000329424589 538109009 /nfs/dbraw/zinc/10/90/09/538109009.db2.gz IFGKBWHOBZIQST-SECBINFHSA-N 1 2 236.275 0.530 20 30 BCEDLO CN1C[C@H](NC(=O)CCc2c[nH]c[nH+]2)CC1=O ZINC000329424589 538109010 /nfs/dbraw/zinc/10/90/10/538109010.db2.gz IFGKBWHOBZIQST-SECBINFHSA-N 1 2 236.275 0.530 20 30 BCEDLO C=C[C@H](C)NC(=O)NC[C@@H]1COCC[N@@H+]1C ZINC000623746992 353157786 /nfs/dbraw/zinc/15/77/86/353157786.db2.gz PCHGTLQIPRXAPX-VHSXEESVSA-N 1 2 227.308 0.191 20 30 BCEDLO C=C[C@H](C)NC(=O)NC[C@@H]1COCC[N@H+]1C ZINC000623746992 353157787 /nfs/dbraw/zinc/15/77/87/353157787.db2.gz PCHGTLQIPRXAPX-VHSXEESVSA-N 1 2 227.308 0.191 20 30 BCEDLO N#CCC(=O)NCCc1cn2c([nH+]1)CCCC2 ZINC000330872004 353189268 /nfs/dbraw/zinc/18/92/68/353189268.db2.gz GTAWFHPKJZPLBV-UHFFFAOYSA-N 1 2 232.287 0.792 20 30 BCEDLO CC(C)OCC[NH+]1CCN(C(=O)CC#N)CC1 ZINC000330880988 353190487 /nfs/dbraw/zinc/19/04/87/353190487.db2.gz NHIOXWQDXODULP-UHFFFAOYSA-N 1 2 239.319 0.469 20 30 BCEDLO CN(C)C(=O)NCC[N@H+](C)Cc1cc[nH]n1 ZINC000330883292 353191342 /nfs/dbraw/zinc/19/13/42/353191342.db2.gz JMSCRGMTUNPTPG-UHFFFAOYSA-N 1 2 225.296 0.317 20 30 BCEDLO CN(C)C(=O)NCC[N@@H+](C)Cc1cc[nH]n1 ZINC000330883292 353191344 /nfs/dbraw/zinc/19/13/44/353191344.db2.gz JMSCRGMTUNPTPG-UHFFFAOYSA-N 1 2 225.296 0.317 20 30 BCEDLO Cc1[nH]c(C(=O)N[C@@H](C)c2ncnn2C)c[nH+]1 ZINC000331053129 353213959 /nfs/dbraw/zinc/21/39/59/353213959.db2.gz JJDWMWCXFXJLAP-LURJTMIESA-N 1 2 234.263 0.912 20 30 BCEDLO C[C@H](CNC(=O)CCCC#N)[NH+]1CCOCC1 ZINC000330899318 353200457 /nfs/dbraw/zinc/20/04/57/353200457.db2.gz PWFLTOWMKVQNKG-LLVKDONJSA-N 1 2 239.319 0.517 20 30 BCEDLO CNC(=O)N[C@@H]1CC[N@H+](Cc2nccc(C)n2)C1 ZINC000330945529 353203262 /nfs/dbraw/zinc/20/32/62/353203262.db2.gz KBDXQQHVZZGHLF-SNVBAGLBSA-N 1 2 249.318 0.493 20 30 BCEDLO CNC(=O)N[C@@H]1CC[N@@H+](Cc2nccc(C)n2)C1 ZINC000330945529 353203264 /nfs/dbraw/zinc/20/32/64/353203264.db2.gz KBDXQQHVZZGHLF-SNVBAGLBSA-N 1 2 249.318 0.493 20 30 BCEDLO CNC(=O)NC(=O)[C@@H](C)[N@H+](C)Cc1ccoc1 ZINC000330957871 353203703 /nfs/dbraw/zinc/20/37/03/353203703.db2.gz WFEKXHYHXYGPGE-MRVPVSSYSA-N 1 2 239.275 0.760 20 30 BCEDLO CNC(=O)NC(=O)[C@@H](C)[N@@H+](C)Cc1ccoc1 ZINC000330957871 353203706 /nfs/dbraw/zinc/20/37/06/353203706.db2.gz WFEKXHYHXYGPGE-MRVPVSSYSA-N 1 2 239.275 0.760 20 30 BCEDLO C=C[C@H](C)NC(=O)N[C@@H](C)C[NH+]1CCOCC1 ZINC000330933275 353207285 /nfs/dbraw/zinc/20/72/85/353207285.db2.gz CDDFMDAXGSJMOC-QWRGUYRKSA-N 1 2 241.335 0.785 20 30 BCEDLO C=C[C@@H]1CCCC[N@H+]1Cc1nc(N)nc(N)n1 ZINC000331147313 353222639 /nfs/dbraw/zinc/22/26/39/353222639.db2.gz NSRKRADXXKOKNZ-MRVPVSSYSA-N 1 2 234.307 0.237 20 30 BCEDLO C=C[C@@H]1CCCC[N@@H+]1Cc1nc(N)nc(N)n1 ZINC000331147313 353222640 /nfs/dbraw/zinc/22/26/40/353222640.db2.gz NSRKRADXXKOKNZ-MRVPVSSYSA-N 1 2 234.307 0.237 20 30 BCEDLO C#CC[NH+](CC#C)CC(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000267703176 188260859 /nfs/dbraw/zinc/26/08/59/188260859.db2.gz UTLJBKFSEDUQIL-BETUJISGSA-N 1 2 248.326 0.191 20 30 BCEDLO CC#CC[NH+]1CCN(C(=O)C(C)C)CC1 ZINC000265976962 188260972 /nfs/dbraw/zinc/26/09/72/188260972.db2.gz DGXAKWIPKBYCSL-UHFFFAOYSA-N 1 2 208.305 0.810 20 30 BCEDLO C=C(C)CN1CC[NH+](C(C)(C)C(N)=O)CC1 ZINC000266869689 188261311 /nfs/dbraw/zinc/26/13/11/188261311.db2.gz PFGXXFRBEGRERE-UHFFFAOYSA-N 1 2 225.336 0.444 20 30 BCEDLO C#CCC[NH+]1CCN(C(=O)C(F)F)CC1 ZINC000278558790 188267496 /nfs/dbraw/zinc/26/74/96/188267496.db2.gz FKIVSBQVFMHLMW-UHFFFAOYSA-N 1 2 216.231 0.419 20 30 BCEDLO C[C@@H]1C(=O)NCC[N@H+]1CCCSCC#N ZINC000074990087 353312368 /nfs/dbraw/zinc/31/23/68/353312368.db2.gz XFJXSQSTZNQKFX-SECBINFHSA-N 1 2 227.333 0.454 20 30 BCEDLO C[C@@H]1C(=O)NCC[N@@H+]1CCCSCC#N ZINC000074990087 353312371 /nfs/dbraw/zinc/31/23/71/353312371.db2.gz XFJXSQSTZNQKFX-SECBINFHSA-N 1 2 227.333 0.454 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCOC[C@@H]1C1CCC1 ZINC000563708395 353325304 /nfs/dbraw/zinc/32/53/04/353325304.db2.gz RSNYKYWSXDEBLO-GFCCVEGCSA-N 1 2 238.331 0.790 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCOC[C@@H]1C1CCC1 ZINC000563708395 353325308 /nfs/dbraw/zinc/32/53/08/353325308.db2.gz RSNYKYWSXDEBLO-GFCCVEGCSA-N 1 2 238.331 0.790 20 30 BCEDLO CC(C)[NH+]1CC(NC(=O)[C@@]2(C#N)C[C@H]2C)C1 ZINC000334500720 353328009 /nfs/dbraw/zinc/32/80/09/353328009.db2.gz UGVNPRSMSXLTQW-BXKDBHETSA-N 1 2 221.304 0.745 20 30 BCEDLO C[C@@H](c1cnn(C)c1)[N@H+](C)CC(=O)NCC#N ZINC000180371673 353388620 /nfs/dbraw/zinc/38/86/20/353388620.db2.gz ORHMTMLAVBZBDS-VIFPVBQESA-N 1 2 235.291 0.053 20 30 BCEDLO C[C@@H](c1cnn(C)c1)[N@@H+](C)CC(=O)NCC#N ZINC000180371673 353388623 /nfs/dbraw/zinc/38/86/23/353388623.db2.gz ORHMTMLAVBZBDS-VIFPVBQESA-N 1 2 235.291 0.053 20 30 BCEDLO C=CCNC(=O)C[N@H+](CC(=O)OC)[C@H](C)CC ZINC000281395068 353446115 /nfs/dbraw/zinc/44/61/15/353446115.db2.gz PYSHQDSKCCLYPJ-SNVBAGLBSA-N 1 2 242.319 0.562 20 30 BCEDLO C=CCNC(=O)C[N@@H+](CC(=O)OC)[C@H](C)CC ZINC000281395068 353446116 /nfs/dbraw/zinc/44/61/16/353446116.db2.gz PYSHQDSKCCLYPJ-SNVBAGLBSA-N 1 2 242.319 0.562 20 30 BCEDLO C=CCN1CC[C@H]([N@@H+](C)Cc2cnnn2C)C1=O ZINC000281117528 353430051 /nfs/dbraw/zinc/43/00/51/353430051.db2.gz BTSGSSPTGIRGRR-NSHDSACASA-N 1 2 249.318 0.034 20 30 BCEDLO C=CCN1CC[C@H]([N@H+](C)Cc2cnnn2C)C1=O ZINC000281117528 353430054 /nfs/dbraw/zinc/43/00/54/353430054.db2.gz BTSGSSPTGIRGRR-NSHDSACASA-N 1 2 249.318 0.034 20 30 BCEDLO C#CC[NH+](CC#C)Cc1ccc(CO)o1 ZINC000093475506 353486737 /nfs/dbraw/zinc/48/67/37/353486737.db2.gz RRFICAUQHGVZSM-UHFFFAOYSA-N 1 2 203.241 0.840 20 30 BCEDLO C#CC[NH+](CC#C)Cc1cc(C(N)=O)cs1 ZINC000093475590 353487299 /nfs/dbraw/zinc/48/72/99/353487299.db2.gz MSIWUIGMNQLEPC-UHFFFAOYSA-N 1 2 232.308 0.915 20 30 BCEDLO C=CCN1CC[C@@H]([NH+]2CCN(C)CC2)C1=O ZINC000282021978 353461139 /nfs/dbraw/zinc/46/11/39/353461139.db2.gz PHBYCNIZTFOAID-LLVKDONJSA-N 1 2 223.320 0.021 20 30 BCEDLO C=CCN1CC[C@H]([N@H+]2CCO[C@H](C)C2)C1=O ZINC000282086451 353462732 /nfs/dbraw/zinc/46/27/32/353462732.db2.gz UXDRJZBTVNHLIS-MNOVXSKESA-N 1 2 224.304 0.494 20 30 BCEDLO C=CCN1CC[C@H]([N@@H+]2CCO[C@H](C)C2)C1=O ZINC000282086451 353462734 /nfs/dbraw/zinc/46/27/34/353462734.db2.gz UXDRJZBTVNHLIS-MNOVXSKESA-N 1 2 224.304 0.494 20 30 BCEDLO COCC#CC[N@@H+]1CC[S@](=O)C[C@@H](C)C1 ZINC000617894391 353470471 /nfs/dbraw/zinc/47/04/71/353470471.db2.gz KCJPAFBFHQVUBH-NHYWBVRUSA-N 1 2 229.345 0.337 20 30 BCEDLO COCC#CC[N@H+]1CC[S@](=O)C[C@@H](C)C1 ZINC000617894391 353470475 /nfs/dbraw/zinc/47/04/75/353470475.db2.gz KCJPAFBFHQVUBH-NHYWBVRUSA-N 1 2 229.345 0.337 20 30 BCEDLO C=CCN(C)C(=O)C(C)(C)[NH+]1CCOCC1 ZINC000283723428 353503084 /nfs/dbraw/zinc/50/30/84/353503084.db2.gz DOVPEIFEVALWQZ-UHFFFAOYSA-N 1 2 226.320 0.742 20 30 BCEDLO C=CCC[C@@H](O)C[N@@H+](C)Cc1nncn1C ZINC000287048288 353576298 /nfs/dbraw/zinc/57/62/98/353576298.db2.gz UDEUQXIHNGPUSK-SNVBAGLBSA-N 1 2 224.308 0.574 20 30 BCEDLO C=CCC[C@@H](O)C[N@H+](C)Cc1nncn1C ZINC000287048288 353576301 /nfs/dbraw/zinc/57/63/01/353576301.db2.gz UDEUQXIHNGPUSK-SNVBAGLBSA-N 1 2 224.308 0.574 20 30 BCEDLO CC#CCNC(=O)NCCn1cc[nH+]c1 ZINC000135603397 353568279 /nfs/dbraw/zinc/56/82/79/353568279.db2.gz IVGOEKABAQHUSH-UHFFFAOYSA-N 1 2 206.249 0.206 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@@H+]1CCC[C@@](F)(CO)C1 ZINC000286702515 353569371 /nfs/dbraw/zinc/56/93/71/353569371.db2.gz BIUIIRYWAAGTBD-JQWIXIFHSA-N 1 2 244.310 0.474 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@H+]1CCC[C@@](F)(CO)C1 ZINC000286702515 353569373 /nfs/dbraw/zinc/56/93/73/353569373.db2.gz BIUIIRYWAAGTBD-JQWIXIFHSA-N 1 2 244.310 0.474 20 30 BCEDLO C=C[C@@H](CO)[NH2+]Cc1cc([N+](=O)[O-])ccc1O ZINC000289870725 353640880 /nfs/dbraw/zinc/64/08/80/353640880.db2.gz PAJGROZZHZMCIS-VIFPVBQESA-N 1 2 238.243 0.937 20 30 BCEDLO C#Cc1ccc(C[N@H+]2CCN(C)C(=O)C2)cc1 ZINC000290063135 353647403 /nfs/dbraw/zinc/64/74/03/353647403.db2.gz PNGUZTGKNWYNJV-UHFFFAOYSA-N 1 2 228.295 0.942 20 30 BCEDLO C#Cc1ccc(C[N@@H+]2CCN(C)C(=O)C2)cc1 ZINC000290063135 353647407 /nfs/dbraw/zinc/64/74/07/353647407.db2.gz PNGUZTGKNWYNJV-UHFFFAOYSA-N 1 2 228.295 0.942 20 30 BCEDLO C=C[C@H](CO)NC(=O)NCCCn1cc[nH+]c1 ZINC000290731998 353669831 /nfs/dbraw/zinc/66/98/31/353669831.db2.gz WEZOOYWDOXVPIX-SNVBAGLBSA-N 1 2 238.291 0.119 20 30 BCEDLO C=CCOCC[N@@H+](CC(=O)OC)C1CC1 ZINC000292890476 353727410 /nfs/dbraw/zinc/72/74/10/353727410.db2.gz VCNXYOFTZNXQQJ-UHFFFAOYSA-N 1 2 213.277 0.826 20 30 BCEDLO C=CCOCC[N@H+](CC(=O)OC)C1CC1 ZINC000292890476 353727414 /nfs/dbraw/zinc/72/74/14/353727414.db2.gz VCNXYOFTZNXQQJ-UHFFFAOYSA-N 1 2 213.277 0.826 20 30 BCEDLO C=CCOCC[N@H+]1CCSC[C@@H]1C(N)=O ZINC000293850353 353761601 /nfs/dbraw/zinc/76/16/01/353761601.db2.gz RGDNPSZTZRZJGP-SECBINFHSA-N 1 2 230.333 0.092 20 30 BCEDLO C=CCOCC[N@@H+]1CCSC[C@@H]1C(N)=O ZINC000293850353 353761604 /nfs/dbraw/zinc/76/16/04/353761604.db2.gz RGDNPSZTZRZJGP-SECBINFHSA-N 1 2 230.333 0.092 20 30 BCEDLO CC#CCN(C)C(=O)C=Cc1c[nH]c[nH+]1 ZINC000294463268 353779691 /nfs/dbraw/zinc/77/96/91/353779691.db2.gz HXVDFYZKXOHJBE-AATRIKPKSA-N 1 2 203.245 0.905 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@H+](C)Cc1ccccn1 ZINC000295169349 353798806 /nfs/dbraw/zinc/79/88/06/353798806.db2.gz ODERICCXSNFAJA-LLVKDONJSA-N 1 2 231.299 0.651 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@@H+](C)Cc1ccccn1 ZINC000295169349 353798807 /nfs/dbraw/zinc/79/88/07/353798807.db2.gz ODERICCXSNFAJA-LLVKDONJSA-N 1 2 231.299 0.651 20 30 BCEDLO C=CCNC(=O)C[N@@H+](C(C)C)C1COC1 ZINC000295570156 353809427 /nfs/dbraw/zinc/80/94/27/353809427.db2.gz YRPSQKOHTMZYBV-UHFFFAOYSA-N 1 2 212.293 0.398 20 30 BCEDLO C=CCNC(=O)C[N@H+](C(C)C)C1COC1 ZINC000295570156 353809430 /nfs/dbraw/zinc/80/94/30/353809430.db2.gz YRPSQKOHTMZYBV-UHFFFAOYSA-N 1 2 212.293 0.398 20 30 BCEDLO C#CCC[NH+]1CCN(Cc2cnns2)CC1 ZINC000295019095 353795843 /nfs/dbraw/zinc/79/58/43/353795843.db2.gz UGHONLXHQDDZMT-UHFFFAOYSA-N 1 2 236.344 0.679 20 30 BCEDLO N#CC1(F)CC[NH+](CC(=O)N2CCC2)CC1 ZINC000352482660 181029555 /nfs/dbraw/zinc/02/95/55/181029555.db2.gz GWWQIQWNKBAJQS-UHFFFAOYSA-N 1 2 225.267 0.546 20 30 BCEDLO N#CCC(=O)N1CCC[C@H]1C[NH+]1CCOCC1 ZINC000366459347 181033438 /nfs/dbraw/zinc/03/34/38/181033438.db2.gz XKEHDJREOPGXBT-NSHDSACASA-N 1 2 237.303 0.223 20 30 BCEDLO C=C[C@@](C)(O)CC(=O)NCc1[nH]cc[nH+]1 ZINC000343468134 353899326 /nfs/dbraw/zinc/89/93/26/353899326.db2.gz DQTGWHNEIQYAOI-SNVBAGLBSA-N 1 2 209.249 0.353 20 30 BCEDLO CCN(CCC#N)C(=O)[C@H](C)[NH+]1CCOCC1 ZINC000343775390 353985770 /nfs/dbraw/zinc/98/57/70/353985770.db2.gz QEOSQJKDEYYLLQ-NSHDSACASA-N 1 2 239.319 0.469 20 30 BCEDLO N#CC1(NC(=O)COCc2[nH]cc[nH+]2)CCC1 ZINC000344151921 354156109 /nfs/dbraw/zinc/15/61/09/354156109.db2.gz XFMVQHDKQWAAOO-UHFFFAOYSA-N 1 2 234.259 0.489 20 30 BCEDLO N#Cc1ccc(C(=O)NCCc2[nH]cc[nH+]2)o1 ZINC000310490330 181100068 /nfs/dbraw/zinc/10/00/68/181100068.db2.gz HBMWUDSMZUOKOM-UHFFFAOYSA-N 1 2 230.227 0.847 20 30 BCEDLO N#Cc1ccc(C(=O)NCCn2cc[nH+]c2)o1 ZINC000310489855 181100690 /nfs/dbraw/zinc/10/06/90/181100690.db2.gz GYBHMNXLMNKMBX-UHFFFAOYSA-N 1 2 230.227 0.778 20 30 BCEDLO N#Cc1ccc(F)cc1C[N@@H+]1C[C@@H](O)[C@@H](O)C1 ZINC000093092176 181114113 /nfs/dbraw/zinc/11/41/13/181114113.db2.gz ZIFKMIQZQGKENI-TXEJJXNPSA-N 1 2 236.246 0.235 20 30 BCEDLO N#Cc1ccc(F)cc1C[N@H+]1C[C@@H](O)[C@@H](O)C1 ZINC000093092176 181114115 /nfs/dbraw/zinc/11/41/15/181114115.db2.gz ZIFKMIQZQGKENI-TXEJJXNPSA-N 1 2 236.246 0.235 20 30 BCEDLO C=C[C@@H](C(=O)OC)N(C)Cc1[nH+]ccn1C 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C=C[C@@H](C(=O)OC)[N@H+](C)C[C@@H](C)C(=O)NC ZINC000301052415 363396479 /nfs/dbraw/zinc/39/64/79/363396479.db2.gz WCWHMFRDSWYFLX-BDAKNGLRSA-N 1 2 228.292 0.028 20 30 BCEDLO C=CCN(C(=O)[C@H]1COCC[N@H+]1C)C1CC1 ZINC000346117149 354867186 /nfs/dbraw/zinc/86/71/86/354867186.db2.gz WXRDQCZDFBUJPB-LLVKDONJSA-N 1 2 224.304 0.494 20 30 BCEDLO C=CCN(C(=O)[C@H]1COCC[N@@H+]1C)C1CC1 ZINC000346117149 354867190 /nfs/dbraw/zinc/86/71/90/354867190.db2.gz WXRDQCZDFBUJPB-LLVKDONJSA-N 1 2 224.304 0.494 20 30 BCEDLO Cc1[nH+]c[nH]c1CC(=O)N(CCC#N)CCC#N ZINC000346215147 354873438 /nfs/dbraw/zinc/87/34/38/354873438.db2.gz FOXZTLMWGJLQLU-UHFFFAOYSA-N 1 2 245.286 0.917 20 30 BCEDLO N#CCCN(CCC#N)C(=O)CCc1[nH]cc[nH+]1 ZINC000346236759 354875472 /nfs/dbraw/zinc/87/54/72/354875472.db2.gz YIIDLSCGLHOSGE-UHFFFAOYSA-N 1 2 245.286 0.998 20 30 BCEDLO N#Cc1ccnc(C(=O)NCc2[nH]cc[nH+]2)c1 ZINC000339274570 181154956 /nfs/dbraw/zinc/15/49/56/181154956.db2.gz VXDVIRZSOZIAFC-UHFFFAOYSA-N 1 2 227.227 0.606 20 30 BCEDLO C=CCOCCC[N@H+]1CCO[C@@H](C)[C@H]1C(N)=O ZINC000346449381 354944420 /nfs/dbraw/zinc/94/44/20/354944420.db2.gz DVJIDQNQMDQICZ-QWRGUYRKSA-N 1 2 242.319 0.154 20 30 BCEDLO C=CCOCCC[N@@H+]1CCO[C@@H](C)[C@H]1C(N)=O ZINC000346449381 354944422 /nfs/dbraw/zinc/94/44/22/354944422.db2.gz DVJIDQNQMDQICZ-QWRGUYRKSA-N 1 2 242.319 0.154 20 30 BCEDLO C#CC[N@@H+]([C@H](C)CS(C)(=O)=O)C1CC1 ZINC000113261887 355308489 /nfs/dbraw/zinc/30/84/89/355308489.db2.gz UTLOIXCJVNJANM-SECBINFHSA-N 1 2 215.318 0.517 20 30 BCEDLO C#CC[N@H+]([C@H](C)CS(C)(=O)=O)C1CC1 ZINC000113261887 355308492 /nfs/dbraw/zinc/30/84/92/355308492.db2.gz UTLOIXCJVNJANM-SECBINFHSA-N 1 2 215.318 0.517 20 30 BCEDLO N#CCNC(=O)C[N@@H+]1CCCc2occc2C1 ZINC000335867681 355632590 /nfs/dbraw/zinc/63/25/90/355632590.db2.gz URZAJPKZYZGOKY-UHFFFAOYSA-N 1 2 233.271 0.668 20 30 BCEDLO N#CCNC(=O)C[N@H+]1CCCc2occc2C1 ZINC000335867681 355632593 /nfs/dbraw/zinc/63/25/93/355632593.db2.gz URZAJPKZYZGOKY-UHFFFAOYSA-N 1 2 233.271 0.668 20 30 BCEDLO C[C@H](C#N)CNC(=O)CCn1cc[nH+]c1 ZINC000389604034 355709148 /nfs/dbraw/zinc/70/91/48/355709148.db2.gz WVPXDTGJTCFEIF-SECBINFHSA-N 1 2 206.249 0.549 20 30 BCEDLO N#CC1CC[NH+]([C@@H]2CC(=O)N(C3CC3)C2=O)CC1 ZINC000329251298 355908247 /nfs/dbraw/zinc/90/82/47/355908247.db2.gz UVHAHQWNWLPDLG-LLVKDONJSA-N 1 2 247.298 0.512 20 30 BCEDLO CC[N@@H+](CC(=O)N(C)C)C[C@@H](C#N)CCC#N ZINC000609575011 355912092 /nfs/dbraw/zinc/91/20/92/355912092.db2.gz SLBBCRPQJKHCJT-LLVKDONJSA-N 1 2 236.319 0.840 20 30 BCEDLO CC[N@H+](CC(=O)N(C)C)C[C@@H](C#N)CCC#N ZINC000609575011 355912094 /nfs/dbraw/zinc/91/20/94/355912094.db2.gz SLBBCRPQJKHCJT-LLVKDONJSA-N 1 2 236.319 0.840 20 30 BCEDLO CC1(C#N)C[NH+](CC[C@@H]2CCNC2=O)C1 ZINC000520423687 355920628 /nfs/dbraw/zinc/92/06/28/355920628.db2.gz HCCQFNZZUSUDFB-VIFPVBQESA-N 1 2 207.277 0.358 20 30 BCEDLO N#CCN(C(=O)[C@@H]1CCn2c[nH+]cc2C1)C1CC1 ZINC000329472975 355924118 /nfs/dbraw/zinc/92/41/18/355924118.db2.gz OMUIJJHJBMNDRB-SNVBAGLBSA-N 1 2 244.298 0.960 20 30 BCEDLO 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0.643 20 30 BCEDLO C[N@H+]1CCO[C@H](C(=O)NC[C@H]2CCCC2=O)C1 ZINC000329962071 356150581 /nfs/dbraw/zinc/15/05/81/356150581.db2.gz SNAMNKBCIPTFRJ-KOLCDFICSA-N 1 2 240.303 0.643 20 30 BCEDLO C=CCOCC(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000623267006 356321542 /nfs/dbraw/zinc/32/15/42/356321542.db2.gz IQPOAVXLLPRJSS-VIFPVBQESA-N 1 2 221.260 0.127 20 30 BCEDLO C=CCCO[C@@H](C)C(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000623270238 356385605 /nfs/dbraw/zinc/38/56/05/356385605.db2.gz AVAFTIBGMLUDAZ-WDEREUQCSA-N 1 2 249.314 0.905 20 30 BCEDLO CN(CC[NH+]1CCOCC1)c1cncc(C#N)n1 ZINC000420586216 192248000 /nfs/dbraw/zinc/24/80/00/192248000.db2.gz OUABTTPFAYNMPL-UHFFFAOYSA-N 1 2 247.302 0.117 20 30 BCEDLO C[C@@H](CC#N)[NH2+][C@H]1CCN(c2cnn(C)c2)C1=O ZINC000609804211 356474306 /nfs/dbraw/zinc/47/43/06/356474306.db2.gz FCIHUMKGEAJLST-ONGXEEELSA-N 1 2 247.302 0.417 20 30 BCEDLO C=C[C@](C)(O)CC(=O)N[C@H]1CCn2c[nH+]cc2C1 ZINC000623302987 356584215 /nfs/dbraw/zinc/58/42/15/356584215.db2.gz UDXXMNQVDKJCDR-GWCFXTLKSA-N 1 2 249.314 0.641 20 30 BCEDLO COCC#CC[N@H+]1[C@H](C)C(=O)N(C)[C@H](C)[C@@H]1C ZINC000639690387 356599454 /nfs/dbraw/zinc/59/94/54/356599454.db2.gz MHAGKGMTQWXYFL-GRYCIOLGSA-N 1 2 238.331 0.576 20 30 BCEDLO COCC#CC[N@@H+]1[C@H](C)C(=O)N(C)[C@H](C)[C@@H]1C ZINC000639690387 356599457 /nfs/dbraw/zinc/59/94/57/356599457.db2.gz MHAGKGMTQWXYFL-GRYCIOLGSA-N 1 2 238.331 0.576 20 30 BCEDLO COCC#CC[N@H+]1[C@H](C)C(=O)N(C)[C@@H](C)[C@H]1C ZINC000639690389 356600074 /nfs/dbraw/zinc/60/00/74/356600074.db2.gz MHAGKGMTQWXYFL-QJPTWQEYSA-N 1 2 238.331 0.576 20 30 BCEDLO COCC#CC[N@@H+]1[C@H](C)C(=O)N(C)[C@@H](C)[C@H]1C ZINC000639690389 356600077 /nfs/dbraw/zinc/60/00/77/356600077.db2.gz MHAGKGMTQWXYFL-QJPTWQEYSA-N 1 2 238.331 0.576 20 30 BCEDLO C=C(C)C[NH+]1CCN(Cc2nnc[nH]2)CC1 ZINC000639722758 356619855 /nfs/dbraw/zinc/61/98/55/356619855.db2.gz LZCGXXUBNLEQMG-UHFFFAOYSA-N 1 2 221.308 0.498 20 30 BCEDLO C=CC[NH+]1CCN(Cc2nnc[nH]2)CC1 ZINC000639722957 356619891 /nfs/dbraw/zinc/61/98/91/356619891.db2.gz SQLVTQVWKAKCCS-UHFFFAOYSA-N 1 2 207.281 0.108 20 30 BCEDLO C=CC[NH+]1CCN(Cc2nc[nH]n2)CC1 ZINC000639722957 356619893 /nfs/dbraw/zinc/61/98/93/356619893.db2.gz SQLVTQVWKAKCCS-UHFFFAOYSA-N 1 2 207.281 0.108 20 30 BCEDLO C[C@@H](C(=O)N(C)C)[NH+]1CCC(F)(C#N)CC1 ZINC000352489530 134146687 /nfs/dbraw/zinc/14/66/87/134146687.db2.gz BATHHGMILUKLNX-VIFPVBQESA-N 1 2 227.283 0.791 20 30 BCEDLO C[C@H]1C(=O)NCC[N@H+]1CC1(CC#N)CC1 ZINC000088259530 356645135 /nfs/dbraw/zinc/64/51/35/356645135.db2.gz YFAOBNPDWNFKAI-VIFPVBQESA-N 1 2 207.277 0.501 20 30 BCEDLO C[C@H]1C(=O)NCC[N@@H+]1CC1(CC#N)CC1 ZINC000088259530 356645137 /nfs/dbraw/zinc/64/51/37/356645137.db2.gz YFAOBNPDWNFKAI-VIFPVBQESA-N 1 2 207.277 0.501 20 30 BCEDLO Cc1cc(N[C@H]2CCC(=O)N(C)C2)c(C#N)c[nH+]1 ZINC000399399258 356661474 /nfs/dbraw/zinc/66/14/74/356661474.db2.gz VUYSYWQXLMZYDZ-NSHDSACASA-N 1 2 244.298 0.716 20 30 BCEDLO C[C@H](C#N)C(=O)N1CC(Oc2cc[nH+]cc2)C1 ZINC000609921365 356653860 /nfs/dbraw/zinc/65/38/60/356653860.db2.gz NTUVGIZFDQYZHR-SECBINFHSA-N 1 2 231.255 0.831 20 30 BCEDLO CC(=O)N[C@@H]1CCN(c2cc(C)[nH+]cc2C#N)C1 ZINC000399450056 356700773 /nfs/dbraw/zinc/70/07/73/356700773.db2.gz QZYBTNLMFGEEGJ-GFCCVEGCSA-N 1 2 244.298 0.977 20 30 BCEDLO C=CCOCC(=O)N[C@@H](C)Cn1cc[nH+]c1 ZINC000354660195 134169362 /nfs/dbraw/zinc/16/93/62/134169362.db2.gz MZBWJTOTOWZBRX-JTQLQIEISA-N 1 2 223.276 0.590 20 30 BCEDLO C=C[C@](C)(O)CC(=O)N[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000355118964 134171996 /nfs/dbraw/zinc/17/19/96/134171996.db2.gz KLKMKDGUMXXPMB-RNCFNFMXSA-N 1 2 249.314 0.710 20 30 BCEDLO C=C[C@](C)(O)CC(=O)N[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000355118964 134171997 /nfs/dbraw/zinc/17/19/97/134171997.db2.gz KLKMKDGUMXXPMB-RNCFNFMXSA-N 1 2 249.314 0.710 20 30 BCEDLO CCn1cc[nH+]c1CNc1ccnc(C#N)n1 ZINC000385286546 357068041 /nfs/dbraw/zinc/06/80/41/357068041.db2.gz CCLZKMOGUCMTMA-UHFFFAOYSA-N 1 2 228.259 0.599 20 30 BCEDLO C=CC[C@@H](CO)CNC(=O)CCc1c[nH+]c[nH]1 ZINC000355625533 538798306 /nfs/dbraw/zinc/79/83/06/538798306.db2.gz ZLEPZMJAPSFATH-SNVBAGLBSA-N 1 2 237.303 0.643 20 30 BCEDLO C=CC[C@@H](CO)CNC(=O)CCc1c[nH]c[nH+]1 ZINC000355625533 538798314 /nfs/dbraw/zinc/79/83/14/538798314.db2.gz ZLEPZMJAPSFATH-SNVBAGLBSA-N 1 2 237.303 0.643 20 30 BCEDLO C=C[C@](C)(O)CC(=O)NCc1c[nH+]cn1C ZINC000356782564 538818433 /nfs/dbraw/zinc/81/84/33/538818433.db2.gz RAWZOVNMLIUVCU-NSHDSACASA-N 1 2 223.276 0.363 20 30 BCEDLO C=CCCC(=O)NC[C@@H](C)[NH+]1CCN(C)CC1 ZINC000171133000 357275354 /nfs/dbraw/zinc/27/53/54/357275354.db2.gz VCNDNAGLNOJKBA-GFCCVEGCSA-N 1 2 239.363 0.705 20 30 BCEDLO Cc1ncoc1C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000582488655 357319372 /nfs/dbraw/zinc/31/93/72/357319372.db2.gz MFBONIKBBLEXFG-NSHDSACASA-N 1 2 236.275 0.557 20 30 BCEDLO Cc1ncoc1C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000582488654 357319609 /nfs/dbraw/zinc/31/96/09/357319609.db2.gz MFBONIKBBLEXFG-LLVKDONJSA-N 1 2 236.275 0.557 20 30 BCEDLO C=CC[C@@H](CO)NC(=O)CCc1c[nH+]c[nH]1 ZINC000357636615 538831948 /nfs/dbraw/zinc/83/19/48/538831948.db2.gz GHLUGRWZJPIISZ-JTQLQIEISA-N 1 2 223.276 0.396 20 30 BCEDLO C=CC[C@@H](CO)NC(=O)CCc1c[nH]c[nH+]1 ZINC000357636615 538831955 /nfs/dbraw/zinc/83/19/55/538831955.db2.gz GHLUGRWZJPIISZ-JTQLQIEISA-N 1 2 223.276 0.396 20 30 BCEDLO CCC[NH2+][C@@H](C)C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000582843951 357415166 /nfs/dbraw/zinc/41/51/66/357415166.db2.gz IKAWZPGXOFMMOJ-ZETCQYMHSA-N 1 2 246.274 0.480 20 30 BCEDLO CC#CC[N@@H+](CCO)Cc1ccnn1CC ZINC000361342265 134204466 /nfs/dbraw/zinc/20/44/66/134204466.db2.gz UWYGDBYVECCVIY-UHFFFAOYSA-N 1 2 221.304 0.721 20 30 BCEDLO CC#CC[N@H+](CCO)Cc1ccnn1CC ZINC000361342265 134204467 /nfs/dbraw/zinc/20/44/67/134204467.db2.gz UWYGDBYVECCVIY-UHFFFAOYSA-N 1 2 221.304 0.721 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H](CS(C)(=O)=O)C1 ZINC000367848691 134216493 /nfs/dbraw/zinc/21/64/93/134216493.db2.gz KTALATHOQLUQER-JTQLQIEISA-N 1 2 215.318 0.376 20 30 BCEDLO CC#CC[N@H+]1CC[C@H](CS(C)(=O)=O)C1 ZINC000367848691 134216494 /nfs/dbraw/zinc/21/64/94/134216494.db2.gz KTALATHOQLUQER-JTQLQIEISA-N 1 2 215.318 0.376 20 30 BCEDLO NC(=O)[C@H]1CCC[N@@H+]1CC#Cc1ccccc1 ZINC000191912817 357804093 /nfs/dbraw/zinc/80/40/93/357804093.db2.gz LFLPGVDHCYYEOO-CYBMUJFWSA-N 1 2 228.295 0.988 20 30 BCEDLO NC(=O)[C@H]1CCC[N@H+]1CC#Cc1ccccc1 ZINC000191912817 357804095 /nfs/dbraw/zinc/80/40/95/357804095.db2.gz LFLPGVDHCYYEOO-CYBMUJFWSA-N 1 2 228.295 0.988 20 30 BCEDLO Cn1cc(C[N@@H+]2CCCN(C)C(=O)C2)cc1C#N ZINC000191542126 357784109 /nfs/dbraw/zinc/78/41/09/357784109.db2.gz VNWVZLDVJGJNSC-UHFFFAOYSA-N 1 2 246.314 0.561 20 30 BCEDLO Cn1cc(C[N@H+]2CCCN(C)C(=O)C2)cc1C#N ZINC000191542126 357784111 /nfs/dbraw/zinc/78/41/11/357784111.db2.gz VNWVZLDVJGJNSC-UHFFFAOYSA-N 1 2 246.314 0.561 20 30 BCEDLO C#CC[N@H+]1CC[C@H](OC)C[C@@H]1C(=O)OC ZINC000370231449 134225307 /nfs/dbraw/zinc/22/53/07/134225307.db2.gz SAFAIGQRGMHSBT-VHSXEESVSA-N 1 2 211.261 0.272 20 30 BCEDLO C#CC[N@@H+]1CC[C@H](OC)C[C@@H]1C(=O)OC ZINC000370231449 134225308 /nfs/dbraw/zinc/22/53/08/134225308.db2.gz SAFAIGQRGMHSBT-VHSXEESVSA-N 1 2 211.261 0.272 20 30 BCEDLO Cn1c[nH+]c2c1CCN(C(=O)C(C)(C)C#N)C2 ZINC000370752378 134226700 /nfs/dbraw/zinc/22/67/00/134226700.db2.gz DVRHJKKEKSMJAD-UHFFFAOYSA-N 1 2 232.287 0.855 20 30 BCEDLO CC#CC[N@H+]([C@H](C)CS(C)(=O)=O)C1CC1 ZINC000120018100 134227004 /nfs/dbraw/zinc/22/70/04/134227004.db2.gz PVRUIEZAEOHCEP-SNVBAGLBSA-N 1 2 229.345 0.907 20 30 BCEDLO CC#CC[N@@H+]([C@H](C)CS(C)(=O)=O)C1CC1 ZINC000120018100 134227005 /nfs/dbraw/zinc/22/70/05/134227005.db2.gz PVRUIEZAEOHCEP-SNVBAGLBSA-N 1 2 229.345 0.907 20 30 BCEDLO N#Cc1cc(C(=O)NCCc2[nH]cc[nH+]2)ccn1 ZINC000193215003 357870734 /nfs/dbraw/zinc/87/07/34/357870734.db2.gz CHBWLCXNHGHFBA-UHFFFAOYSA-N 1 2 241.254 0.649 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)c1ccncc1 ZINC000583325405 357905514 /nfs/dbraw/zinc/90/55/14/357905514.db2.gz LDOQMWNAXVUUSK-GFCCVEGCSA-N 1 2 232.287 0.655 20 30 BCEDLO CC(C)C[C@@H](C#N)NC(=O)Cn1cc[nH+]c1 ZINC000610425476 357922889 /nfs/dbraw/zinc/92/28/89/357922889.db2.gz JCOAZSDXSMYDKO-JTQLQIEISA-N 1 2 220.276 0.938 20 30 BCEDLO C=CCNC(=O)C[N@H+](C)C[C@H](O)C(F)(F)F ZINC000305774068 134242921 /nfs/dbraw/zinc/24/29/21/134242921.db2.gz MEHSWOBGEDMKDM-ZETCQYMHSA-N 1 2 240.225 0.144 20 30 BCEDLO C=CCNC(=O)C[N@@H+](C)C[C@H](O)C(F)(F)F ZINC000305774068 134242922 /nfs/dbraw/zinc/24/29/22/134242922.db2.gz MEHSWOBGEDMKDM-ZETCQYMHSA-N 1 2 240.225 0.144 20 30 BCEDLO C=CCN1CC[NH+](CCc2cnccn2)CC1 ZINC000640101567 358194548 /nfs/dbraw/zinc/19/45/48/358194548.db2.gz SOXMXLPHINWTLL-UHFFFAOYSA-N 1 2 232.331 0.823 20 30 BCEDLO C=C(C)C[N@H+]1CCOC[C@@H]1CNC(=O)NC ZINC000640102733 358195062 /nfs/dbraw/zinc/19/50/62/358195062.db2.gz MHCRYHGFPIFTGJ-JTQLQIEISA-N 1 2 227.308 0.192 20 30 BCEDLO C=C(C)C[N@@H+]1CCOC[C@@H]1CNC(=O)NC ZINC000640102733 358195064 /nfs/dbraw/zinc/19/50/64/358195064.db2.gz MHCRYHGFPIFTGJ-JTQLQIEISA-N 1 2 227.308 0.192 20 30 BCEDLO C=C(C)C[N@@H+]1C[C@@H](OC)C[C@@H]1C(=O)OC ZINC000116282793 358450318 /nfs/dbraw/zinc/45/03/18/358450318.db2.gz NGHJOSWUKRXGHP-VHSXEESVSA-N 1 2 213.277 0.825 20 30 BCEDLO C=C(C)C[N@H+]1C[C@@H](OC)C[C@@H]1C(=O)OC ZINC000116282793 358450319 /nfs/dbraw/zinc/45/03/19/358450319.db2.gz NGHJOSWUKRXGHP-VHSXEESVSA-N 1 2 213.277 0.825 20 30 BCEDLO CC[N@@H+](CC(=O)NCCCOC)C[C@@H](C)C#N ZINC000042449785 358523724 /nfs/dbraw/zinc/52/37/24/358523724.db2.gz ROJZQGHROAIGMM-NSHDSACASA-N 1 2 241.335 0.621 20 30 BCEDLO CC[N@H+](CC(=O)NCCCOC)C[C@@H](C)C#N ZINC000042449785 358523725 /nfs/dbraw/zinc/52/37/25/358523725.db2.gz ROJZQGHROAIGMM-NSHDSACASA-N 1 2 241.335 0.621 20 30 BCEDLO N#CCNC(=O)C[N@H+](Cc1cccnc1)C1CC1 ZINC000124729629 358525997 /nfs/dbraw/zinc/52/59/97/358525997.db2.gz WCIAWGMLDUEZCL-UHFFFAOYSA-N 1 2 244.298 0.686 20 30 BCEDLO N#CCNC(=O)C[N@@H+](Cc1cccnc1)C1CC1 ZINC000124729629 358526001 /nfs/dbraw/zinc/52/60/01/358526001.db2.gz WCIAWGMLDUEZCL-UHFFFAOYSA-N 1 2 244.298 0.686 20 30 BCEDLO CC[C@@](C)(C#N)C(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000136271794 358871326 /nfs/dbraw/zinc/87/13/26/358871326.db2.gz ORSQMIWOCGUQGD-JQWIXIFHSA-N 1 2 239.319 0.373 20 30 BCEDLO CC[C@@](C)(C#N)C(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000136271794 358871329 /nfs/dbraw/zinc/87/13/29/358871329.db2.gz ORSQMIWOCGUQGD-JQWIXIFHSA-N 1 2 239.319 0.373 20 30 BCEDLO Cc1c(C[NH+]2CCN(CCC#N)CC2)cnn1C ZINC000611174611 358916093 /nfs/dbraw/zinc/91/60/93/358916093.db2.gz IUSVJWDREUCTHO-UHFFFAOYSA-N 1 2 247.346 0.760 20 30 BCEDLO C[N@H+](Cc1ccnc(C#N)c1)[C@H]1CCNC1=O ZINC000611155162 358898250 /nfs/dbraw/zinc/89/82/50/358898250.db2.gz XEVALFGFFOTOAW-NSHDSACASA-N 1 2 230.271 0.274 20 30 BCEDLO C[N@@H+](Cc1ccnc(C#N)c1)[C@H]1CCNC1=O ZINC000611155162 358898255 /nfs/dbraw/zinc/89/82/55/358898255.db2.gz XEVALFGFFOTOAW-NSHDSACASA-N 1 2 230.271 0.274 20 30 BCEDLO C=CCOCC[NH2+][C@H](C(=O)OC)C(C)C ZINC000393217939 358938770 /nfs/dbraw/zinc/93/87/70/358938770.db2.gz NGKYWAGTUGLLSL-JTQLQIEISA-N 1 2 215.293 0.976 20 30 BCEDLO C#CCN(c1[nH+]cnc2c1cnn2C)C1CC1 ZINC000274084289 359509639 /nfs/dbraw/zinc/50/96/39/359509639.db2.gz RZLYSKJQYHLIPR-UHFFFAOYSA-N 1 2 227.271 0.965 20 30 BCEDLO C[C@@H](C(=O)N(C)CCC#N)[N@@H+]1CCO[C@@H](C)C1 ZINC000054172584 359596935 /nfs/dbraw/zinc/59/69/35/359596935.db2.gz RQAIXZSNNWREFD-QWRGUYRKSA-N 1 2 239.319 0.468 20 30 BCEDLO C[C@@H](C(=O)N(C)CCC#N)[N@H+]1CCO[C@@H](C)C1 ZINC000054172584 359596939 /nfs/dbraw/zinc/59/69/39/359596939.db2.gz RQAIXZSNNWREFD-QWRGUYRKSA-N 1 2 239.319 0.468 20 30 BCEDLO C[C@@]1(C#N)CCC[N@@H+]([C@H]2CCNC2=O)C1 ZINC000612159653 359707894 /nfs/dbraw/zinc/70/78/94/359707894.db2.gz DJJSFAQDHZHLQM-ONGXEEELSA-N 1 2 207.277 0.501 20 30 BCEDLO C[C@@]1(C#N)CCC[N@H+]([C@H]2CCNC2=O)C1 ZINC000612159653 359707896 /nfs/dbraw/zinc/70/78/96/359707896.db2.gz DJJSFAQDHZHLQM-ONGXEEELSA-N 1 2 207.277 0.501 20 30 BCEDLO CC[C@@H](C(N)=O)[N@@H+]1CCC[C@@](C)(C#N)C1 ZINC000612160604 359711736 /nfs/dbraw/zinc/71/17/36/359711736.db2.gz JPCOCMJDCXNNEN-ONGXEEELSA-N 1 2 209.293 0.876 20 30 BCEDLO CC[C@@H](C(N)=O)[N@H+]1CCC[C@@](C)(C#N)C1 ZINC000612160604 359711741 /nfs/dbraw/zinc/71/17/41/359711741.db2.gz JPCOCMJDCXNNEN-ONGXEEELSA-N 1 2 209.293 0.876 20 30 BCEDLO CCNC(=O)C[N@@H+]1CCC[C@@](C)(C#N)C1 ZINC000612164233 359718277 /nfs/dbraw/zinc/71/82/77/359718277.db2.gz BMCJJMOVECPVNI-NSHDSACASA-N 1 2 209.293 0.748 20 30 BCEDLO CCNC(=O)C[N@H+]1CCC[C@@](C)(C#N)C1 ZINC000612164233 359718280 /nfs/dbraw/zinc/71/82/80/359718280.db2.gz BMCJJMOVECPVNI-NSHDSACASA-N 1 2 209.293 0.748 20 30 BCEDLO C[C@H](C(=O)NC(N)=O)[N@@H+]1CCC[C@@](C)(C#N)C1 ZINC000612165766 359720388 /nfs/dbraw/zinc/72/03/88/359720388.db2.gz NZHLEIIGPDIDEC-KCJUWKMLSA-N 1 2 238.291 0.195 20 30 BCEDLO C[C@H](C(=O)NC(N)=O)[N@H+]1CCC[C@@](C)(C#N)C1 ZINC000612165766 359720392 /nfs/dbraw/zinc/72/03/92/359720392.db2.gz NZHLEIIGPDIDEC-KCJUWKMLSA-N 1 2 238.291 0.195 20 30 BCEDLO C[C@@H]1OCC[C@H]1C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000578512133 366584142 /nfs/dbraw/zinc/58/41/42/366584142.db2.gz PLGILTGBVOAILH-HOSYDEDBSA-N 1 2 239.319 0.371 20 30 BCEDLO C=CC[N@H+](CCC#N)C[C@@H]1COCCO1 ZINC000451059661 202341237 /nfs/dbraw/zinc/34/12/37/202341237.db2.gz NVJMSKKOXWAFHI-LLVKDONJSA-N 1 2 210.277 0.803 20 30 BCEDLO C=CC[N@@H+](CCC#N)C[C@@H]1COCCO1 ZINC000451059661 202341240 /nfs/dbraw/zinc/34/12/40/202341240.db2.gz NVJMSKKOXWAFHI-LLVKDONJSA-N 1 2 210.277 0.803 20 30 BCEDLO CCC[N@H+](CC(N)=O)CC1(C#N)CCC1 ZINC000451068667 202345152 /nfs/dbraw/zinc/34/51/52/202345152.db2.gz QYDXNTUWKAMKLE-UHFFFAOYSA-N 1 2 209.293 0.878 20 30 BCEDLO CCC[N@@H+](CC(N)=O)CC1(C#N)CCC1 ZINC000451068667 202345156 /nfs/dbraw/zinc/34/51/56/202345156.db2.gz QYDXNTUWKAMKLE-UHFFFAOYSA-N 1 2 209.293 0.878 20 30 BCEDLO C=C[C@](C)(O)C(=O)N(C)CCCn1cc[nH+]c1 ZINC000612582483 359895516 /nfs/dbraw/zinc/89/55/16/359895516.db2.gz TVFJKCBZDOMJIC-LBPRGKRZSA-N 1 2 237.303 0.669 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)COCC1CC1 ZINC000578591056 366603573 /nfs/dbraw/zinc/60/35/73/366603573.db2.gz VNUDKYAHESAJIS-GFCCVEGCSA-N 1 2 239.319 0.373 20 30 BCEDLO C=C[C@@](C)(O)C(=O)N[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000612692686 360005854 /nfs/dbraw/zinc/00/58/54/360005854.db2.gz CBHFZHXTUNUIHW-PRHODGIISA-N 1 2 235.287 0.320 20 30 BCEDLO C=C[C@@](C)(O)C(=O)N[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000612692686 360005856 /nfs/dbraw/zinc/00/58/56/360005856.db2.gz CBHFZHXTUNUIHW-PRHODGIISA-N 1 2 235.287 0.320 20 30 BCEDLO C=CCCC(=O)NC[C@@H]1COCC[N@H+]1C ZINC000628920704 360752603 /nfs/dbraw/zinc/75/26/03/360752603.db2.gz HCVGGPFOBMTPFZ-SNVBAGLBSA-N 1 2 212.293 0.399 20 30 BCEDLO C=CCCC(=O)NC[C@@H]1COCC[N@@H+]1C ZINC000628920704 360752608 /nfs/dbraw/zinc/75/26/08/360752608.db2.gz HCVGGPFOBMTPFZ-SNVBAGLBSA-N 1 2 212.293 0.399 20 30 BCEDLO N#Cc1c(F)cccc1C[N@@H+]1C[C@@H](O)[C@@H](O)C1 ZINC000428983674 201054821 /nfs/dbraw/zinc/05/48/21/201054821.db2.gz GNDYLEGBWAWVPM-TXEJJXNPSA-N 1 2 236.246 0.235 20 30 BCEDLO N#Cc1c(F)cccc1C[N@H+]1C[C@@H](O)[C@@H](O)C1 ZINC000428983674 201054822 /nfs/dbraw/zinc/05/48/22/201054822.db2.gz GNDYLEGBWAWVPM-TXEJJXNPSA-N 1 2 236.246 0.235 20 30 BCEDLO CC(=O)NC[C@H]1C[N@H+]([C@H](C)CCC#N)CCO1 ZINC000429685186 201123361 /nfs/dbraw/zinc/12/33/61/201123361.db2.gz VTBWKDUKUKLDPM-PWSUYJOCSA-N 1 2 239.319 0.516 20 30 BCEDLO CC(=O)NC[C@H]1C[N@@H+]([C@H](C)CCC#N)CCO1 ZINC000429685186 201123364 /nfs/dbraw/zinc/12/33/64/201123364.db2.gz VTBWKDUKUKLDPM-PWSUYJOCSA-N 1 2 239.319 0.516 20 30 BCEDLO CC(=O)NC[C@H]1C[N@H+]([C@@H](C)CCC#N)CCO1 ZINC000429685184 201124551 /nfs/dbraw/zinc/12/45/51/201124551.db2.gz VTBWKDUKUKLDPM-JQWIXIFHSA-N 1 2 239.319 0.516 20 30 BCEDLO CC(=O)NC[C@H]1C[N@@H+]([C@@H](C)CCC#N)CCO1 ZINC000429685184 201124553 /nfs/dbraw/zinc/12/45/53/201124553.db2.gz VTBWKDUKUKLDPM-JQWIXIFHSA-N 1 2 239.319 0.516 20 30 BCEDLO C[N@H+](CC(=O)NCC#N)CC(C)(C)C#N ZINC000433305729 201179823 /nfs/dbraw/zinc/17/98/23/201179823.db2.gz PYVQOMYGDSKHOU-UHFFFAOYSA-N 1 2 208.265 0.108 20 30 BCEDLO C[N@@H+](CC(=O)NCC#N)CC(C)(C)C#N ZINC000433305729 201179826 /nfs/dbraw/zinc/17/98/26/201179826.db2.gz PYVQOMYGDSKHOU-UHFFFAOYSA-N 1 2 208.265 0.108 20 30 BCEDLO C=C(C)CS(=O)(=O)NCc1[nH+]ccn1C ZINC000435444313 201272274 /nfs/dbraw/zinc/27/22/74/201272274.db2.gz RXPCLTGWPHBBPD-UHFFFAOYSA-N 1 2 229.305 0.416 20 30 BCEDLO CC[C@](C)(C#N)C(=O)N1CC[NH+](C)CC1 ZINC000136160591 364463802 /nfs/dbraw/zinc/46/38/02/364463802.db2.gz VULXAKCAQAYGKB-LLVKDONJSA-N 1 2 209.293 0.700 20 30 BCEDLO C=C[C@H](O)C(=O)NCc1c[nH+]ccc1OC ZINC000615234433 364649912 /nfs/dbraw/zinc/64/99/12/364649912.db2.gz ZYHIQRAJBBFMRZ-VIFPVBQESA-N 1 2 222.244 0.253 20 30 BCEDLO N#Cc1ccccc1C[NH2+][C@]1(C(N)=O)CCOC1 ZINC000579727277 366993283 /nfs/dbraw/zinc/99/32/83/366993283.db2.gz DLTCJKYXKUUJFV-CYBMUJFWSA-N 1 2 245.282 0.292 20 30 BCEDLO C=CC[C@H](CO)NC(=O)NCCn1cc[nH+]c1 ZINC000183672859 367037065 /nfs/dbraw/zinc/03/70/65/367037065.db2.gz GWCCXDZWIUCLGY-SNVBAGLBSA-N 1 2 238.291 0.119 20 30 BCEDLO C=C[C@](C)(O)CC(=O)NCCc1c[nH+]cn1C ZINC000581460327 367482119 /nfs/dbraw/zinc/48/21/19/367482119.db2.gz KFZFMPFVJITILA-LBPRGKRZSA-N 1 2 237.303 0.406 20 30 BCEDLO C#CC[NH+](C)CCC[NH2+][C@H]1CC[N@@H+](C)C[C@H]1C ZINC000382830853 367561647 /nfs/dbraw/zinc/56/16/47/367561647.db2.gz IFWXYHDOXYHBTQ-KGLIPLIRSA-N 1 2 237.391 0.871 20 30 BCEDLO C#CC[NH+]1CCN(c2ncncc2C#N)CC1 ZINC000383610205 367645154 /nfs/dbraw/zinc/64/51/54/367645154.db2.gz FDCJGSQNWPSGMS-UHFFFAOYSA-N 1 2 227.271 0.103 20 30 BCEDLO CC(C)C[C@@H](C#N)NC(=O)[C@H]1C[N@H+](C)CCO1 ZINC000081325377 370869636 /nfs/dbraw/zinc/86/96/36/370869636.db2.gz AREXPUDNBNCIQJ-WDEREUQCSA-N 1 2 239.319 0.371 20 30 BCEDLO CC(C)C[C@@H](C#N)NC(=O)[C@H]1C[N@@H+](C)CCO1 ZINC000081325377 370869640 /nfs/dbraw/zinc/86/96/40/370869640.db2.gz AREXPUDNBNCIQJ-WDEREUQCSA-N 1 2 239.319 0.371 20 30 BCEDLO N#CCC[C@@H](C#N)C[NH2+]Cc1cc[nH]n1 ZINC000581721168 367784163 /nfs/dbraw/zinc/78/41/63/367784163.db2.gz IULYLVJOHFWKCM-VIFPVBQESA-N 1 2 203.249 0.943 20 30 BCEDLO COC[C@](C)(C#N)NC(=O)C[NH+]1CC(C)(C)C1 ZINC000581833847 367837205 /nfs/dbraw/zinc/83/72/05/367837205.db2.gz YMKNMOIWVGMNOC-LBPRGKRZSA-N 1 2 239.319 0.373 20 30 BCEDLO Cn1c[nH+]cc1CN1CC[C@@](F)(C#N)C1 ZINC000615646637 368188915 /nfs/dbraw/zinc/18/89/15/368188915.db2.gz PPWSJZBOHLDDDA-SNVBAGLBSA-N 1 2 208.240 0.858 20 30 BCEDLO C[C@H](C#N)CNC(=O)[C@H]1CCc2[nH+]ccn2C1 ZINC000615759300 368272806 /nfs/dbraw/zinc/27/28/06/368272806.db2.gz NCJHNIIXORELLP-ZJUUUORDSA-N 1 2 232.287 0.721 20 30 BCEDLO N#CC1(NC(=O)[C@@H]2CCc3[nH+]ccn3C2)CC1 ZINC000615761862 368279272 /nfs/dbraw/zinc/27/92/72/368279272.db2.gz PUYQVRPGVWLZSP-SECBINFHSA-N 1 2 230.271 0.618 20 30 BCEDLO C=CCNC(=O)C1([NH+]2CCOCC2)CCCC1 ZINC000074166184 368831673 /nfs/dbraw/zinc/83/16/73/368831673.db2.gz SOGWYHJVCQJEGR-UHFFFAOYSA-N 1 2 238.331 0.934 20 30 BCEDLO C=C[C@@H](O)C(=O)N[C@@H](C)c1[nH+]ccn1CC ZINC000615959723 368788467 /nfs/dbraw/zinc/78/84/67/368788467.db2.gz IFVKNCFDAIHRKU-DTWKUNHWSA-N 1 2 223.276 0.627 20 30 BCEDLO C=C[C@@H](O)C(=O)NCc1c[nH+]c(C)cc1C ZINC000616115671 368960426 /nfs/dbraw/zinc/96/04/26/368960426.db2.gz LXOUZCHIFHQXBT-LLVKDONJSA-N 1 2 220.272 0.862 20 30 BCEDLO C=C[C@H](O)C(=O)NCc1c[nH+]c(C)cc1C ZINC000616115672 368961185 /nfs/dbraw/zinc/96/11/85/368961185.db2.gz LXOUZCHIFHQXBT-NSHDSACASA-N 1 2 220.272 0.862 20 30 BCEDLO CCn1cc(CNc2cc(C)[nH+]cc2C#N)nn1 ZINC000404476815 369430276 /nfs/dbraw/zinc/43/02/76/369430276.db2.gz XMDMDUROOGTZRN-UHFFFAOYSA-N 1 2 242.286 0.907 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+](C)CCn1cccn1 ZINC000619717782 369547437 /nfs/dbraw/zinc/54/74/37/369547437.db2.gz JDTVTBJSBIAKIJ-JTQLQIEISA-N 1 2 223.276 0.543 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+](C)CCn1cccn1 ZINC000619717782 369547439 /nfs/dbraw/zinc/54/74/39/369547439.db2.gz JDTVTBJSBIAKIJ-JTQLQIEISA-N 1 2 223.276 0.543 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+](C)CC1(CO)CC1 ZINC000619722115 369552330 /nfs/dbraw/zinc/55/23/30/369552330.db2.gz JQXLNFNYJSQKNE-SECBINFHSA-N 1 2 213.277 0.418 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+](C)CC1(CO)CC1 ZINC000619722115 369552335 /nfs/dbraw/zinc/55/23/35/369552335.db2.gz JQXLNFNYJSQKNE-SECBINFHSA-N 1 2 213.277 0.418 20 30 BCEDLO C[C@H](CCC#N)[N@H+](C)Cc1nnnn1C ZINC000567989592 326292307 /nfs/dbraw/zinc/29/23/07/326292307.db2.gz KXPQGDCNTSTZLO-MRVPVSSYSA-N 1 2 208.269 0.334 20 30 BCEDLO C[C@H](CCC#N)[N@@H+](C)Cc1nnnn1C ZINC000567989592 326292308 /nfs/dbraw/zinc/29/23/08/326292308.db2.gz KXPQGDCNTSTZLO-MRVPVSSYSA-N 1 2 208.269 0.334 20 30 BCEDLO N#Cc1cccc(C[N@@H+]2C[C@@H]3COC[C@H](C2)O3)n1 ZINC000602659853 369835637 /nfs/dbraw/zinc/83/56/37/369835637.db2.gz YAWQPTQGVGOSQQ-BETUJISGSA-N 1 2 245.282 0.553 20 30 BCEDLO N#Cc1cccc(C[N@H+]2C[C@@H]3COC[C@H](C2)O3)n1 ZINC000602659853 369835641 /nfs/dbraw/zinc/83/56/41/369835641.db2.gz YAWQPTQGVGOSQQ-BETUJISGSA-N 1 2 245.282 0.553 20 30 BCEDLO N#Cc1cccc(C[N@H+]2CC[C@H](NC(N)=O)C2)n1 ZINC000602494883 369795742 /nfs/dbraw/zinc/79/57/42/369795742.db2.gz QFGBHBRTSJONKV-NSHDSACASA-N 1 2 245.286 0.196 20 30 BCEDLO N#Cc1cccc(C[N@@H+]2CC[C@H](NC(N)=O)C2)n1 ZINC000602494883 369795744 /nfs/dbraw/zinc/79/57/44/369795744.db2.gz QFGBHBRTSJONKV-NSHDSACASA-N 1 2 245.286 0.196 20 30 BCEDLO N#Cc1cn(Cc2[nH+]ccn2C(F)F)nn1 ZINC000603333237 369926584 /nfs/dbraw/zinc/92/65/84/369926584.db2.gz KHQMEIFSNPVTFD-UHFFFAOYSA-N 1 2 224.174 0.790 20 30 BCEDLO C[C@H](C#N)C[N@H+](C)CCn1ccccc1=O ZINC000112091220 370218749 /nfs/dbraw/zinc/21/87/49/370218749.db2.gz IHHKPPVQJSTIIX-LLVKDONJSA-N 1 2 219.288 0.940 20 30 BCEDLO C[C@H](C#N)C[N@@H+](C)CCn1ccccc1=O ZINC000112091220 370218755 /nfs/dbraw/zinc/21/87/55/370218755.db2.gz IHHKPPVQJSTIIX-LLVKDONJSA-N 1 2 219.288 0.940 20 30 BCEDLO CC[N@H+](CC(=O)NCC#N)Cc1ccoc1 ZINC000066497873 370584863 /nfs/dbraw/zinc/58/48/63/370584863.db2.gz ZNBRDFSPRSNXJO-UHFFFAOYSA-N 1 2 221.260 0.741 20 30 BCEDLO CC[N@@H+](CC(=O)NCC#N)Cc1ccoc1 ZINC000066497873 370584866 /nfs/dbraw/zinc/58/48/66/370584866.db2.gz ZNBRDFSPRSNXJO-UHFFFAOYSA-N 1 2 221.260 0.741 20 30 BCEDLO N#CCNC(=O)C[N@@H+]1CCOc2ccccc2C1 ZINC000066495433 370585153 /nfs/dbraw/zinc/58/51/53/370585153.db2.gz NZNIXAYZPWRRHM-UHFFFAOYSA-N 1 2 245.282 0.521 20 30 BCEDLO N#CCNC(=O)C[N@H+]1CCOc2ccccc2C1 ZINC000066495433 370585157 /nfs/dbraw/zinc/58/51/57/370585157.db2.gz NZNIXAYZPWRRHM-UHFFFAOYSA-N 1 2 245.282 0.521 20 30 BCEDLO Cn1c[nH+]cc1CNC(=O)c1ccc(C#N)cn1 ZINC000388442051 371071540 /nfs/dbraw/zinc/07/15/40/371071540.db2.gz HSNHOPAHUNCHMP-UHFFFAOYSA-N 1 2 241.254 0.617 20 30 BCEDLO C=CCOCC(=O)N1CCc2[nH]c[nH+]c2C1 ZINC000627367141 371586131 /nfs/dbraw/zinc/58/61/31/371586131.db2.gz LJHKJHKRQPUMRL-UHFFFAOYSA-N 1 2 221.260 0.497 20 30 BCEDLO C=CCOCC(=O)N1CCc2[nH+]c[nH]c2C1 ZINC000627367141 371586132 /nfs/dbraw/zinc/58/61/32/371586132.db2.gz LJHKJHKRQPUMRL-UHFFFAOYSA-N 1 2 221.260 0.497 20 30 BCEDLO Cn1c[nH+]cc1Cn1cccc(C#N)c1=O ZINC000227779716 371935851 /nfs/dbraw/zinc/93/58/51/371935851.db2.gz VZHMZPZYTCTTTK-UHFFFAOYSA-N 1 2 214.228 0.502 20 30 BCEDLO CC#CC[N@@H+]1CC(=O)N[C@H]2CCCC[C@@H]21 ZINC000132669157 371891514 /nfs/dbraw/zinc/89/15/14/371891514.db2.gz MAGSMAIVOQGZKZ-QWRGUYRKSA-N 1 2 206.289 0.753 20 30 BCEDLO CC#CC[N@H+]1CC(=O)N[C@H]2CCCC[C@@H]21 ZINC000132669157 371891519 /nfs/dbraw/zinc/89/15/19/371891519.db2.gz MAGSMAIVOQGZKZ-QWRGUYRKSA-N 1 2 206.289 0.753 20 30 BCEDLO COCCN(CC#N)CC[N@@H+]1CCOC[C@@H]1C ZINC000459540302 206133440 /nfs/dbraw/zinc/13/34/40/206133440.db2.gz XTMSTTHSKFJIFN-LBPRGKRZSA-N 1 2 241.335 0.179 20 30 BCEDLO COCCN(CC#N)CC[N@H+]1CCOC[C@@H]1C ZINC000459540302 206133446 /nfs/dbraw/zinc/13/34/46/206133446.db2.gz XTMSTTHSKFJIFN-LBPRGKRZSA-N 1 2 241.335 0.179 20 30 BCEDLO CC[N@@H+](CC(=O)NC(C)C)C[C@@H](C)C#N ZINC000048694725 383859773 /nfs/dbraw/zinc/85/97/73/383859773.db2.gz GFWQHWNQBSJDKG-JTQLQIEISA-N 1 2 211.309 0.993 20 30 BCEDLO CC[N@H+](CC(=O)NC(C)C)C[C@@H](C)C#N ZINC000048694725 383859779 /nfs/dbraw/zinc/85/97/79/383859779.db2.gz GFWQHWNQBSJDKG-JTQLQIEISA-N 1 2 211.309 0.993 20 30 BCEDLO Cc1[nH+]c[nH]c1CNC(=O)c1ccc(C#N)[nH]1 ZINC000334962653 383988784 /nfs/dbraw/zinc/98/87/84/383988784.db2.gz WXWXFRDXCKXFIN-UHFFFAOYSA-N 1 2 229.243 0.848 20 30 BCEDLO COC[C@@H](C(N)=O)[N@H+](C)Cc1cccc(C#N)c1 ZINC000339356450 383970811 /nfs/dbraw/zinc/97/08/11/383970811.db2.gz SAJREEHOFMKVDL-LBPRGKRZSA-N 1 2 247.298 0.490 20 30 BCEDLO COC[C@@H](C(N)=O)[N@@H+](C)Cc1cccc(C#N)c1 ZINC000339356450 383970822 /nfs/dbraw/zinc/97/08/22/383970822.db2.gz SAJREEHOFMKVDL-LBPRGKRZSA-N 1 2 247.298 0.490 20 30 BCEDLO C#CCCCNC(=O)[C@@H]1CCc2[nH+]ccn2C1 ZINC000364968213 533039496 /nfs/dbraw/zinc/03/94/96/533039496.db2.gz COFAFSKGQAIHSG-LLVKDONJSA-N 1 2 231.299 0.975 20 30 BCEDLO C#CCCCNC(=O)[C@@H]1COCC[N@H+]1CC ZINC000370609991 533039518 /nfs/dbraw/zinc/03/95/18/533039518.db2.gz HHYWKPVFBWCLGJ-NSHDSACASA-N 1 2 224.304 0.237 20 30 BCEDLO C#CCCCNC(=O)[C@@H]1COCC[N@@H+]1CC ZINC000370609991 533039521 /nfs/dbraw/zinc/03/95/21/533039521.db2.gz HHYWKPVFBWCLGJ-NSHDSACASA-N 1 2 224.304 0.237 20 30 BCEDLO Cn1cnc(C[NH2+][C@@H]2CCC[C@H](C#N)C2)n1 ZINC000185871952 134398191 /nfs/dbraw/zinc/39/81/91/134398191.db2.gz OLHYWOFHCIINKT-VHSXEESVSA-N 1 2 219.292 0.987 20 30 BCEDLO C#CC[NH+](CC#C)[C@@H](C)C(=O)N(C)C(C)C ZINC000299372163 384198904 /nfs/dbraw/zinc/19/89/04/384198904.db2.gz RXWQWNLOCFQRRL-LBPRGKRZSA-N 1 2 220.316 0.810 20 30 BCEDLO Cc1nn(C)cc1C[NH+]1CCN(CC#N)CC1 ZINC000092936090 384199020 /nfs/dbraw/zinc/19/90/20/384199020.db2.gz BUUOMSKFOJRPNT-UHFFFAOYSA-N 1 2 233.319 0.370 20 30 BCEDLO N#Cc1ccc(C[N@@H+]2CCN3C(=O)CC[C@H]3C2)o1 ZINC000335202597 384241281 /nfs/dbraw/zinc/24/12/81/384241281.db2.gz GEIRQDJIBMKGEL-JTQLQIEISA-N 1 2 245.282 0.958 20 30 BCEDLO N#Cc1ccc(C[N@H+]2CCN3C(=O)CC[C@H]3C2)o1 ZINC000335202597 384241287 /nfs/dbraw/zinc/24/12/87/384241287.db2.gz GEIRQDJIBMKGEL-JTQLQIEISA-N 1 2 245.282 0.958 20 30 BCEDLO C#CCC[NH+]1CCN(C(=O)C2(C#N)CCC2)CC1 ZINC000265681423 533053401 /nfs/dbraw/zinc/05/34/01/533053401.db2.gz TYMYZEMOPXQJMZ-UHFFFAOYSA-N 1 2 245.326 0.848 20 30 BCEDLO C#CC[NH+](CC#C)CC(=O)N(CC)CCC#N ZINC000076185779 384363056 /nfs/dbraw/zinc/36/30/56/384363056.db2.gz NCVAVMJOIPWBBX-UHFFFAOYSA-N 1 2 231.299 0.317 20 30 BCEDLO CC(C)(C#N)C(=O)NCCCn1cc[nH+]c1 ZINC000044351088 384327818 /nfs/dbraw/zinc/32/78/18/384327818.db2.gz VHYKMZIRVQNIDI-UHFFFAOYSA-N 1 2 220.276 0.939 20 30 BCEDLO N#CC1(C(=O)NCc2[nH]cc[nH+]2)CCC1 ZINC000083798362 384332345 /nfs/dbraw/zinc/33/23/45/384332345.db2.gz GBOKIMJBQOOAPK-UHFFFAOYSA-N 1 2 204.233 0.720 20 30 BCEDLO CNC(=O)CO[NH+]=C(N)c1ccc(OC)cc1 ZINC000048610522 384500715 /nfs/dbraw/zinc/50/07/15/384500715.db2.gz YYMYHXDOXXCHMX-UHFFFAOYSA-N 1 2 237.259 0.078 20 30 BCEDLO CN(Cc1[nH+]ccn1C)C(=O)C(C)(C)C#N ZINC000049086858 384521640 /nfs/dbraw/zinc/52/16/40/384521640.db2.gz LFIHORGYZZHQCY-UHFFFAOYSA-N 1 2 220.276 0.928 20 30 BCEDLO CC#CC[N@@H+](CC)[C@@H]1CCS(=O)(=O)C1 ZINC000172743794 384522936 /nfs/dbraw/zinc/52/29/36/384522936.db2.gz JSOCKGQPWWYQKU-SNVBAGLBSA-N 1 2 215.318 0.519 20 30 BCEDLO CC#CC[N@H+](CC)[C@@H]1CCS(=O)(=O)C1 ZINC000172743794 384522943 /nfs/dbraw/zinc/52/29/43/384522943.db2.gz JSOCKGQPWWYQKU-SNVBAGLBSA-N 1 2 215.318 0.519 20 30 BCEDLO C[N@@H+]1CCO[C@H](C(=O)N[C@H](C#N)C(C)(C)C)C1 ZINC000085440772 384523637 /nfs/dbraw/zinc/52/36/37/384523637.db2.gz RZYVXJBAEBLZHL-VHSXEESVSA-N 1 2 239.319 0.371 20 30 BCEDLO C[N@H+]1CCO[C@H](C(=O)N[C@H](C#N)C(C)(C)C)C1 ZINC000085440772 384523642 /nfs/dbraw/zinc/52/36/42/384523642.db2.gz RZYVXJBAEBLZHL-VHSXEESVSA-N 1 2 239.319 0.371 20 30 BCEDLO C[C@@H](CC#N)[N@H+](C)CCCS(=O)(=O)N(C)C ZINC000161820455 384530430 /nfs/dbraw/zinc/53/04/30/384530430.db2.gz AGAOGOLUKRTUEL-JTQLQIEISA-N 1 2 247.364 0.502 20 30 BCEDLO C[C@@H](CC#N)[N@@H+](C)CCCS(=O)(=O)N(C)C ZINC000161820455 384530436 /nfs/dbraw/zinc/53/04/36/384530436.db2.gz AGAOGOLUKRTUEL-JTQLQIEISA-N 1 2 247.364 0.502 20 30 BCEDLO C=CC[N@@H+](CCOC)[C@H]1CCS(=O)(=O)C1 ZINC000183668094 384552088 /nfs/dbraw/zinc/55/20/88/384552088.db2.gz ONHDAJRFEOFDHN-JTQLQIEISA-N 1 2 233.333 0.308 20 30 BCEDLO C=CC[N@H+](CCOC)[C@H]1CCS(=O)(=O)C1 ZINC000183668094 384552096 /nfs/dbraw/zinc/55/20/96/384552096.db2.gz ONHDAJRFEOFDHN-JTQLQIEISA-N 1 2 233.333 0.308 20 30 BCEDLO CC[N@H+](CCC#N)CCN1CCOCC1 ZINC000049824789 384688791 /nfs/dbraw/zinc/68/87/91/384688791.db2.gz HAKMAQPAURGLHU-UHFFFAOYSA-N 1 2 211.309 0.554 20 30 BCEDLO CC[N@@H+](CCC#N)CCN1CCOCC1 ZINC000049824789 384688801 /nfs/dbraw/zinc/68/88/01/384688801.db2.gz HAKMAQPAURGLHU-UHFFFAOYSA-N 1 2 211.309 0.554 20 30 BCEDLO CCN(CCC#N)CC[NH+]1CCOCC1 ZINC000049824789 384688806 /nfs/dbraw/zinc/68/88/06/384688806.db2.gz HAKMAQPAURGLHU-UHFFFAOYSA-N 1 2 211.309 0.554 20 30 BCEDLO C#CCN(C)C(=O)CCc1c[nH+]cn1C ZINC000281466416 533090263 /nfs/dbraw/zinc/09/02/63/533090263.db2.gz DHTCYZJUMUJYOG-UHFFFAOYSA-N 1 2 205.261 0.444 20 30 BCEDLO N#CC1(C(=O)N2CCn3cc[nH+]c3C2)CCC1 ZINC000083798373 384798734 /nfs/dbraw/zinc/79/87/34/384798734.db2.gz LPMBGNXHCYQDDK-UHFFFAOYSA-N 1 2 230.271 0.919 20 30 BCEDLO Cc1csc(CO[NH+]=C(N)CCO)n1 ZINC000186792538 384884179 /nfs/dbraw/zinc/88/41/79/384884179.db2.gz PKTLLWQFFBNQGY-UHFFFAOYSA-N 1 2 215.278 0.623 20 30 BCEDLO C[N@H+](CCCSCC#N)Cc1nnc[nH]1 ZINC000177145919 384888796 /nfs/dbraw/zinc/88/87/96/384888796.db2.gz QXMGBILJZZXVJQ-UHFFFAOYSA-N 1 2 225.321 0.883 20 30 BCEDLO C[N@@H+](CCCSCC#N)Cc1nnc[nH]1 ZINC000177145919 384888803 /nfs/dbraw/zinc/88/88/03/384888803.db2.gz QXMGBILJZZXVJQ-UHFFFAOYSA-N 1 2 225.321 0.883 20 30 BCEDLO C#CCNC(=O)[C@@H]1CN(c2cccc[nH+]2)C[C@H]1C ZINC000367422277 384975765 /nfs/dbraw/zinc/97/57/65/384975765.db2.gz FOOKSIKLISTSIX-VXGBXAGGSA-N 1 2 243.310 0.903 20 30 BCEDLO COC(=O)CC[N@H+](CCC#N)C[C@H]1CCCO1 ZINC000096593214 385004847 /nfs/dbraw/zinc/00/48/47/385004847.db2.gz UNXTWPHZBYKYDS-LLVKDONJSA-N 1 2 240.303 0.944 20 30 BCEDLO COC(=O)CC[N@@H+](CCC#N)C[C@H]1CCCO1 ZINC000096593214 385004848 /nfs/dbraw/zinc/00/48/48/385004848.db2.gz UNXTWPHZBYKYDS-LLVKDONJSA-N 1 2 240.303 0.944 20 30 BCEDLO COC(=O)CC[N@H+](CCC#N)C[C@@H]1CCCO1 ZINC000096593213 385004918 /nfs/dbraw/zinc/00/49/18/385004918.db2.gz UNXTWPHZBYKYDS-NSHDSACASA-N 1 2 240.303 0.944 20 30 BCEDLO COC(=O)CC[N@@H+](CCC#N)C[C@@H]1CCCO1 ZINC000096593213 385004926 /nfs/dbraw/zinc/00/49/26/385004926.db2.gz UNXTWPHZBYKYDS-NSHDSACASA-N 1 2 240.303 0.944 20 30 BCEDLO C=CCNC(=O)CNc1nc[nH+]c(N)c1Cl ZINC000302831146 385009786 /nfs/dbraw/zinc/00/97/86/385009786.db2.gz KYJWRWSNLRESOT-UHFFFAOYSA-N 1 2 241.682 0.426 20 30 BCEDLO C=CCNC(=O)CNc1[nH+]cnc(N)c1Cl ZINC000302831146 385009795 /nfs/dbraw/zinc/00/97/95/385009795.db2.gz KYJWRWSNLRESOT-UHFFFAOYSA-N 1 2 241.682 0.426 20 30 BCEDLO N#CCC[N@@H+]1CCC[C@H](c2nnc[nH]2)C1 ZINC000407947835 385084746 /nfs/dbraw/zinc/08/47/46/385084746.db2.gz HHIBTZJIPISLGH-VIFPVBQESA-N 1 2 205.265 0.898 20 30 BCEDLO N#CCC[N@H+]1CCC[C@H](c2nnc[nH]2)C1 ZINC000407947835 385084756 /nfs/dbraw/zinc/08/47/56/385084756.db2.gz HHIBTZJIPISLGH-VIFPVBQESA-N 1 2 205.265 0.898 20 30 BCEDLO CCNC(=O)NC(=O)[C@@H](C)[N@H+](C)[C@H](C)CC#N ZINC000246025943 385093962 /nfs/dbraw/zinc/09/39/62/385093962.db2.gz QQXLDUFYLSZYCI-RKDXNWHRSA-N 1 2 240.307 0.455 20 30 BCEDLO CCNC(=O)NC(=O)[C@@H](C)[N@@H+](C)[C@H](C)CC#N ZINC000246025943 385093974 /nfs/dbraw/zinc/09/39/74/385093974.db2.gz QQXLDUFYLSZYCI-RKDXNWHRSA-N 1 2 240.307 0.455 20 30 BCEDLO CC#CC[N@@H+]1CC(=O)N[C@@H]2CCCC[C@H]21 ZINC000246591038 385195372 /nfs/dbraw/zinc/19/53/72/385195372.db2.gz MAGSMAIVOQGZKZ-GHMZBOCLSA-N 1 2 206.289 0.753 20 30 BCEDLO CC#CC[N@H+]1CC(=O)N[C@@H]2CCCC[C@H]21 ZINC000246591038 385195377 /nfs/dbraw/zinc/19/53/77/385195377.db2.gz MAGSMAIVOQGZKZ-GHMZBOCLSA-N 1 2 206.289 0.753 20 30 BCEDLO C#CC[N@@H+](C)Cc1ccc(C(=O)OC)cn1 ZINC000298603886 533108898 /nfs/dbraw/zinc/10/88/98/533108898.db2.gz SNFPJFMVXANHFD-UHFFFAOYSA-N 1 2 218.256 0.933 20 30 BCEDLO C#CC[N@H+](C)Cc1ccc(C(=O)OC)cn1 ZINC000298603886 533108902 /nfs/dbraw/zinc/10/89/02/533108902.db2.gz SNFPJFMVXANHFD-UHFFFAOYSA-N 1 2 218.256 0.933 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)Cn1cc2[nH]cccc-2c1=O ZINC000491254467 385249896 /nfs/dbraw/zinc/24/98/96/385249896.db2.gz SSUQUJPWLJFCIF-SNVBAGLBSA-N 1 2 229.283 0.948 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)Cn1cc2[nH]cccc-2c1=O ZINC000491254467 385249900 /nfs/dbraw/zinc/24/99/00/385249900.db2.gz SSUQUJPWLJFCIF-SNVBAGLBSA-N 1 2 229.283 0.948 20 30 BCEDLO CC#CCN1CC[NH+]([C@H](C)C(=O)NC2CC2)CC1 ZINC000157522682 385204969 /nfs/dbraw/zinc/20/49/69/385204969.db2.gz SYDPGRKXRAQQLI-GFCCVEGCSA-N 1 2 249.358 0.294 20 30 BCEDLO CC#CC[NH+]1CCN([C@H](C)C(=O)NC2CC2)CC1 ZINC000157522682 385204976 /nfs/dbraw/zinc/20/49/76/385204976.db2.gz SYDPGRKXRAQQLI-GFCCVEGCSA-N 1 2 249.358 0.294 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCOC2(CCCC2)C1 ZINC000157950260 385318864 /nfs/dbraw/zinc/31/88/64/385318864.db2.gz JQUAICFMPOAEPP-UHFFFAOYSA-N 1 2 238.331 0.934 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCOC2(CCCC2)C1 ZINC000157950260 385318871 /nfs/dbraw/zinc/31/88/71/385318871.db2.gz JQUAICFMPOAEPP-UHFFFAOYSA-N 1 2 238.331 0.934 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)N[C@H](C(C)=O)C(C)C ZINC000491339712 385371337 /nfs/dbraw/zinc/37/13/37/385371337.db2.gz RYUJUVZTGROPGV-LBPRGKRZSA-N 1 2 224.304 0.281 20 30 BCEDLO C#CC[N@H+](C)CC(=O)N[C@H](C(C)=O)C(C)C ZINC000491339712 385371340 /nfs/dbraw/zinc/37/13/40/385371340.db2.gz RYUJUVZTGROPGV-LBPRGKRZSA-N 1 2 224.304 0.281 20 30 BCEDLO CC[C@@]1(C)COCC[N@@H+]1CC(=O)NCC#N ZINC000408016124 385405890 /nfs/dbraw/zinc/40/58/90/385405890.db2.gz FYNSJBMSYRDSBF-NSHDSACASA-N 1 2 225.292 0.127 20 30 BCEDLO CC[C@@]1(C)COCC[N@H+]1CC(=O)NCC#N ZINC000408016124 385405896 /nfs/dbraw/zinc/40/58/96/385405896.db2.gz FYNSJBMSYRDSBF-NSHDSACASA-N 1 2 225.292 0.127 20 30 BCEDLO C=CC[N@@H+](C[C@H](C)OC)[C@@H]1CCS(=O)(=O)C1 ZINC000182334796 385438469 /nfs/dbraw/zinc/43/84/69/385438469.db2.gz QMJTXWVDARANOI-WDEREUQCSA-N 1 2 247.360 0.696 20 30 BCEDLO C=CC[N@H+](C[C@H](C)OC)[C@@H]1CCS(=O)(=O)C1 ZINC000182334796 385438472 /nfs/dbraw/zinc/43/84/72/385438472.db2.gz QMJTXWVDARANOI-WDEREUQCSA-N 1 2 247.360 0.696 20 30 BCEDLO C#CC[NH+](CC#C)[C@@H](C)C(=O)NCC(C)C ZINC000299454144 533119156 /nfs/dbraw/zinc/11/91/56/533119156.db2.gz ZKNYSFSEDFDINS-LBPRGKRZSA-N 1 2 220.316 0.716 20 30 BCEDLO N#CC[N@@H+](CCC(=O)NC(N)=O)C1CCCC1 ZINC000156756745 385466864 /nfs/dbraw/zinc/46/68/64/385466864.db2.gz IPXVAWZNFGERQY-UHFFFAOYSA-N 1 2 238.291 0.340 20 30 BCEDLO N#CC[N@H+](CCC(=O)NC(N)=O)C1CCCC1 ZINC000156756745 385466866 /nfs/dbraw/zinc/46/68/66/385466866.db2.gz IPXVAWZNFGERQY-UHFFFAOYSA-N 1 2 238.291 0.340 20 30 BCEDLO CC(C)(C)NC(=O)C[N@@H+]1CC[C@](O)(CC#N)C1 ZINC000592146226 385568088 /nfs/dbraw/zinc/56/80/88/385568088.db2.gz GGXNIPLPMALVOK-GFCCVEGCSA-N 1 2 239.319 0.252 20 30 BCEDLO CC(C)(C)NC(=O)C[N@H+]1CC[C@](O)(CC#N)C1 ZINC000592146226 385568090 /nfs/dbraw/zinc/56/80/90/385568090.db2.gz GGXNIPLPMALVOK-GFCCVEGCSA-N 1 2 239.319 0.252 20 30 BCEDLO CC(C)CNC(=O)C[N@@H+]1CC[C@@](O)(CC#N)C1 ZINC000592145017 385568116 /nfs/dbraw/zinc/56/81/16/385568116.db2.gz LZTHREGBZUEYAC-LBPRGKRZSA-N 1 2 239.319 0.109 20 30 BCEDLO CC(C)CNC(=O)C[N@H+]1CC[C@@](O)(CC#N)C1 ZINC000592145017 385568118 /nfs/dbraw/zinc/56/81/18/385568118.db2.gz LZTHREGBZUEYAC-LBPRGKRZSA-N 1 2 239.319 0.109 20 30 BCEDLO CC(C)[NH+]1CCN(S(=O)(=O)CCC#N)CC1 ZINC000408194626 385586630 /nfs/dbraw/zinc/58/66/30/385586630.db2.gz ZAVZOQVIVWECQF-UHFFFAOYSA-N 1 2 245.348 0.256 20 30 BCEDLO C=C(CC)Cn1cc(C[C@@H]([NH3+])C(=O)OC)nn1 ZINC000594650946 385611920 /nfs/dbraw/zinc/61/19/20/385611920.db2.gz CCVCBPMINVMUTC-SNVBAGLBSA-N 1 2 238.291 0.287 20 30 BCEDLO C=C[C@H](C(=O)OC)n1cc(C[NH2+]CC#CC)nn1 ZINC000603231755 385845600 /nfs/dbraw/zinc/84/56/00/385845600.db2.gz ADJAIYNASDCAGH-LLVKDONJSA-N 1 2 248.286 0.291 20 30 BCEDLO C=C[C@@H](C(=O)OC)n1cc(C[NH2+]CC#CC)nn1 ZINC000603231767 385845669 /nfs/dbraw/zinc/84/56/69/385845669.db2.gz ADJAIYNASDCAGH-NSHDSACASA-N 1 2 248.286 0.291 20 30 BCEDLO Cc1cc(C#N)nc(NC[C@@H]2C[N@H+](C)CCO2)n1 ZINC000231903359 385863000 /nfs/dbraw/zinc/86/30/00/385863000.db2.gz MUGGAMKTPSJDCW-LLVKDONJSA-N 1 2 247.302 0.399 20 30 BCEDLO Cc1cc(C#N)nc(NC[C@@H]2C[N@@H+](C)CCO2)n1 ZINC000231903359 385863004 /nfs/dbraw/zinc/86/30/04/385863004.db2.gz MUGGAMKTPSJDCW-LLVKDONJSA-N 1 2 247.302 0.399 20 30 BCEDLO C#CC[NH+]1CCN(c2ncc(F)cn2)CC1 ZINC000269452908 533156310 /nfs/dbraw/zinc/15/63/10/533156310.db2.gz FCERQGLIZDRDIA-UHFFFAOYSA-N 1 2 220.251 0.371 20 30 BCEDLO C#CC[NH+]1CCN(c2ccccn2)CC1 ZINC000039123277 533157631 /nfs/dbraw/zinc/15/76/31/533157631.db2.gz ZZQHLGHHYKCSRA-UHFFFAOYSA-N 1 2 201.273 0.837 20 30 BCEDLO C#CC[N@@H+](CC(=O)NCCCOC)C1CC1 ZINC000274011022 386058902 /nfs/dbraw/zinc/05/89/02/386058902.db2.gz APEXHPUXRTXNBC-UHFFFAOYSA-N 1 2 224.304 0.237 20 30 BCEDLO C#CC[N@H+](CC(=O)NCCCOC)C1CC1 ZINC000274011022 386058907 /nfs/dbraw/zinc/05/89/07/386058907.db2.gz APEXHPUXRTXNBC-UHFFFAOYSA-N 1 2 224.304 0.237 20 30 BCEDLO C#CC[NH+]1CCN(c2nc(C)cnc2C)CC1 ZINC000302222223 533158021 /nfs/dbraw/zinc/15/80/21/533158021.db2.gz MSAVGFQPGYYCOW-UHFFFAOYSA-N 1 2 230.315 0.849 20 30 BCEDLO COC(=O)C[C@H]1C[N@H+](CCCC#N)CCO1 ZINC000148798397 386137607 /nfs/dbraw/zinc/13/76/07/386137607.db2.gz GJHSBAZGSRJXHU-JTQLQIEISA-N 1 2 226.276 0.554 20 30 BCEDLO COC(=O)C[C@H]1C[N@@H+](CCCC#N)CCO1 ZINC000148798397 386137614 /nfs/dbraw/zinc/13/76/14/386137614.db2.gz GJHSBAZGSRJXHU-JTQLQIEISA-N 1 2 226.276 0.554 20 30 BCEDLO N#Cc1ccc(C(=O)NCCc2[nH]cc[nH+]2)cn1 ZINC000345169951 386307378 /nfs/dbraw/zinc/30/73/78/386307378.db2.gz VTPWIAPLMIFHQC-UHFFFAOYSA-N 1 2 241.254 0.649 20 30 BCEDLO C#CCNC(=O)N1CC[C@@H](Oc2cc[nH+]cc2)C1 ZINC000119039714 533168867 /nfs/dbraw/zinc/16/88/67/533168867.db2.gz OSZZQAHWVZJHTF-GFCCVEGCSA-N 1 2 245.282 0.878 20 30 BCEDLO Cc1cc(N[C@@H](C)CCO)c(C#N)c[nH+]1 ZINC000399203722 386450405 /nfs/dbraw/zinc/45/04/05/386450405.db2.gz UXTYRSVWVGVNKX-QMMMGPOBSA-N 1 2 205.261 0.866 20 30 BCEDLO CC#CC[C@@H](CO)Nc1cc(C)[nH+]cn1 ZINC000645404315 386471586 /nfs/dbraw/zinc/47/15/86/386471586.db2.gz DZKQZOXIEIUZJT-JTQLQIEISA-N 1 2 205.261 0.971 20 30 BCEDLO C#CC[N@@H+](C)Cc1ccc(C(N)=O)cc1[N+](=O)[O-] ZINC000192231100 386487354 /nfs/dbraw/zinc/48/73/54/386487354.db2.gz CGFIQIGMBOJZEW-UHFFFAOYSA-N 1 2 247.254 0.759 20 30 BCEDLO C#CC[N@H+](C)Cc1ccc(C(N)=O)cc1[N+](=O)[O-] ZINC000192231100 386487360 /nfs/dbraw/zinc/48/73/60/386487360.db2.gz CGFIQIGMBOJZEW-UHFFFAOYSA-N 1 2 247.254 0.759 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)N1CCC[C@H](C)C1 ZINC000192226937 386487669 /nfs/dbraw/zinc/48/76/69/386487669.db2.gz GJORXKQJPUBRFI-NSHDSACASA-N 1 2 208.305 0.810 20 30 BCEDLO C#CC[N@H+](C)CC(=O)N1CCC[C@H](C)C1 ZINC000192226937 386487673 /nfs/dbraw/zinc/48/76/73/386487673.db2.gz GJORXKQJPUBRFI-NSHDSACASA-N 1 2 208.305 0.810 20 30 BCEDLO Cc1cc(NC[C@@]2(O)CCO[C@@H]2C)c(C#N)c[nH+]1 ZINC000399000981 386504961 /nfs/dbraw/zinc/50/49/61/386504961.db2.gz SPEPUAUCDBGNLW-MFKMUULPSA-N 1 2 247.298 0.635 20 30 BCEDLO N#CCC[NH2+]Cc1cccnc1N1CCOCC1 ZINC000519641599 386514374 /nfs/dbraw/zinc/51/43/74/386514374.db2.gz TTXBXFOANACMGW-UHFFFAOYSA-N 1 2 246.314 0.921 20 30 BCEDLO CC[C@H]1C[N@H+](CCNC(=O)[C@H](C)C#N)CCO1 ZINC000428062396 386543898 /nfs/dbraw/zinc/54/38/98/386543898.db2.gz VRWXQFIUCBTVIF-MNOVXSKESA-N 1 2 239.319 0.373 20 30 BCEDLO CC[C@H]1C[N@@H+](CCNC(=O)[C@H](C)C#N)CCO1 ZINC000428062396 386543903 /nfs/dbraw/zinc/54/39/03/386543903.db2.gz VRWXQFIUCBTVIF-MNOVXSKESA-N 1 2 239.319 0.373 20 30 BCEDLO CC(=O)N1CC(NC(=O)c2c[nH+]c(C)[nH]2)C1 ZINC000328796067 386626042 /nfs/dbraw/zinc/62/60/42/386626042.db2.gz ULBZMWRGGAHUCD-UHFFFAOYSA-N 1 2 222.248 0.253 20 30 BCEDLO C=CC(C)(C)C(=O)N1C[C@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000335489332 386607823 /nfs/dbraw/zinc/60/78/23/386607823.db2.gz NHFRDVXNCNDFHE-WDEREUQCSA-N 1 2 238.331 0.740 20 30 BCEDLO C=CC(C)(C)C(=O)N1C[C@H]2OCC[N@H+](C)[C@H]2C1 ZINC000335489332 386607830 /nfs/dbraw/zinc/60/78/30/386607830.db2.gz NHFRDVXNCNDFHE-WDEREUQCSA-N 1 2 238.331 0.740 20 30 BCEDLO C[C@H](C(=O)NC1CC1)[N@@H+]1C[C@@H]2COC[C@H](C1)O2 ZINC000328697567 386612542 /nfs/dbraw/zinc/61/25/42/386612542.db2.gz URCXGTXLLQVOEV-IEBDPFPHSA-N 1 2 240.303 0.593 20 30 BCEDLO C[C@H](C(=O)NC1CC1)[N@H+]1C[C@@H]2COC[C@H](C1)O2 ZINC000328697567 386612548 /nfs/dbraw/zinc/61/25/48/386612548.db2.gz URCXGTXLLQVOEV-IEBDPFPHSA-N 1 2 240.303 0.593 20 30 BCEDLO O=C(NCC[NH+]1CCC1)[C@H]1CCc2[nH]nnc2C1 ZINC000328973437 386666427 /nfs/dbraw/zinc/66/64/27/386666427.db2.gz PGWRITGULUZIGQ-VIFPVBQESA-N 1 2 249.318 0.572 20 30 BCEDLO O=C(NCC[NH+]1CCC1)[C@H]1CCc2nn[nH]c2C1 ZINC000328973437 386666430 /nfs/dbraw/zinc/66/64/30/386666430.db2.gz PGWRITGULUZIGQ-VIFPVBQESA-N 1 2 249.318 0.572 20 30 BCEDLO N#CCCC[N@@H+]1CCO[C@@H](Cn2cncn2)C1 ZINC000330364043 386673919 /nfs/dbraw/zinc/67/39/19/386673919.db2.gz CKQXSDJQRBOUQU-LLVKDONJSA-N 1 2 235.291 0.283 20 30 BCEDLO N#CCCC[N@H+]1CCO[C@@H](Cn2cncn2)C1 ZINC000330364043 386673928 /nfs/dbraw/zinc/67/39/28/386673928.db2.gz CKQXSDJQRBOUQU-LLVKDONJSA-N 1 2 235.291 0.283 20 30 BCEDLO C[C@H](C#N)C[N@H+](C)C[C@H](O)CN1CCCC1=O ZINC000330364594 386677121 /nfs/dbraw/zinc/67/71/21/386677121.db2.gz SIPCWVIQYJOBJI-MNOVXSKESA-N 1 2 239.319 0.061 20 30 BCEDLO C[C@H](C#N)C[N@@H+](C)C[C@H](O)CN1CCCC1=O ZINC000330364594 386677129 /nfs/dbraw/zinc/67/71/29/386677129.db2.gz SIPCWVIQYJOBJI-MNOVXSKESA-N 1 2 239.319 0.061 20 30 BCEDLO C[C@@H](C#N)C[N@H+](C)C[C@H](O)CN1CCCC1=O ZINC000330364595 386677747 /nfs/dbraw/zinc/67/77/47/386677747.db2.gz SIPCWVIQYJOBJI-QWRGUYRKSA-N 1 2 239.319 0.061 20 30 BCEDLO C[C@@H](C#N)C[N@@H+](C)C[C@H](O)CN1CCCC1=O ZINC000330364595 386677753 /nfs/dbraw/zinc/67/77/53/386677753.db2.gz SIPCWVIQYJOBJI-QWRGUYRKSA-N 1 2 239.319 0.061 20 30 BCEDLO N#CCNC(=O)C[N@H+]1CC=C(C(F)(F)F)CC1 ZINC000330465091 386722903 /nfs/dbraw/zinc/72/29/03/386722903.db2.gz FWFPDNJFXSWCMF-UHFFFAOYSA-N 1 2 247.220 0.821 20 30 BCEDLO N#CCNC(=O)C[N@@H+]1CC=C(C(F)(F)F)CC1 ZINC000330465091 386722911 /nfs/dbraw/zinc/72/29/11/386722911.db2.gz FWFPDNJFXSWCMF-UHFFFAOYSA-N 1 2 247.220 0.821 20 30 BCEDLO C[C@@H](C(=O)NCCCC#N)[NH+]1CCN(C)CC1 ZINC000330809390 386895128 /nfs/dbraw/zinc/89/51/28/386895128.db2.gz IXRKBFNIZKQTTO-NSHDSACASA-N 1 2 238.335 0.042 20 30 BCEDLO N#Cc1cccc(C[N@@H+]2C[C@@H](O)[C@@H](O)C2)c1F ZINC000223555532 387120093 /nfs/dbraw/zinc/12/00/93/387120093.db2.gz ZLPPMOAMQRWVJF-PHIMTYICSA-N 1 2 236.246 0.235 20 30 BCEDLO N#Cc1cccc(C[N@H+]2C[C@@H](O)[C@@H](O)C2)c1F ZINC000223555532 387120098 /nfs/dbraw/zinc/12/00/98/387120098.db2.gz ZLPPMOAMQRWVJF-PHIMTYICSA-N 1 2 236.246 0.235 20 30 BCEDLO CC1(C#N)CN(C(=O)CCn2cc[nH+]c2)C1 ZINC000336463100 387292216 /nfs/dbraw/zinc/29/22/16/387292216.db2.gz JIFONDLIKWTKEA-UHFFFAOYSA-N 1 2 218.260 0.645 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)[C@H]1CCCS1 ZINC000514676482 387294048 /nfs/dbraw/zinc/29/40/48/387294048.db2.gz WDABSOBXAQJLMI-KOLCDFICSA-N 1 2 241.360 0.842 20 30 BCEDLO C#CCC[NH+]1CCN(C(=O)c2cocn2)CC1 ZINC000264224132 387386802 /nfs/dbraw/zinc/38/68/02/387386802.db2.gz VCHFOBIJQWHZSD-UHFFFAOYSA-N 1 2 233.271 0.456 20 30 BCEDLO CC#CC(=O)N1CC[NH+](Cc2ccccn2)CC1 ZINC000277268682 387530589 /nfs/dbraw/zinc/53/05/89/387530589.db2.gz BDJPGPKQGSDWCA-UHFFFAOYSA-N 1 2 243.310 0.749 20 30 BCEDLO C=C(C)[C@H]1OCC[C@H]1C(=O)NCCn1cc[nH+]c1 ZINC000278488655 387540248 /nfs/dbraw/zinc/54/02/48/387540248.db2.gz LGHDYSPJVZQJIE-VXGBXAGGSA-N 1 2 249.314 0.981 20 30 BCEDLO CCOCCNC(=O)C[N@H+](CC)C[C@@H](C)C#N ZINC000084680631 387463152 /nfs/dbraw/zinc/46/31/52/387463152.db2.gz CEWUPZAKXZGVKF-NSHDSACASA-N 1 2 241.335 0.621 20 30 BCEDLO CCOCCNC(=O)C[N@@H+](CC)C[C@@H](C)C#N ZINC000084680631 387463155 /nfs/dbraw/zinc/46/31/55/387463155.db2.gz CEWUPZAKXZGVKF-NSHDSACASA-N 1 2 241.335 0.621 20 30 BCEDLO Cc1cc(N(C)CCC(N)=O)c(C#N)c[nH+]1 ZINC000399638305 387564146 /nfs/dbraw/zinc/56/41/46/387564146.db2.gz JCSNHUVJPCNPQF-UHFFFAOYSA-N 1 2 218.260 0.573 20 30 BCEDLO C#CCn1ccc(C[N@H+](CC)CC#C)n1 ZINC000279835101 387570089 /nfs/dbraw/zinc/57/00/89/387570089.db2.gz ZVCFRNIORGSPGA-UHFFFAOYSA-N 1 2 201.273 0.971 20 30 BCEDLO C#CCn1ccc(C[N@@H+](CC)CC#C)n1 ZINC000279835101 387570094 /nfs/dbraw/zinc/57/00/94/387570094.db2.gz ZVCFRNIORGSPGA-UHFFFAOYSA-N 1 2 201.273 0.971 20 30 BCEDLO C=C[C@H](C)NC(=O)[C@@H](C)[NH+]1CCOCC1 ZINC000362593395 387637777 /nfs/dbraw/zinc/63/77/77/387637777.db2.gz WAKUXFNUAIGFPU-VHSXEESVSA-N 1 2 212.293 0.398 20 30 BCEDLO Cn1nccc1C[NH2+]C[C@H](C#N)CCC#N ZINC000582660249 387868702 /nfs/dbraw/zinc/86/87/02/387868702.db2.gz CLCCCZRNIJIZRU-JTQLQIEISA-N 1 2 217.276 0.953 20 30 BCEDLO C=CCOCC(=O)NC[C@H]1CC[NH2+]CC1(F)F ZINC000424180541 387893220 /nfs/dbraw/zinc/89/32/20/387893220.db2.gz VSUSSKMOPLMBAZ-SECBINFHSA-N 1 2 248.273 0.550 20 30 BCEDLO C=C(C)CCNC(=O)[C@@H]1COCC[N@H+]1CC ZINC000452719586 387897283 /nfs/dbraw/zinc/89/72/83/387897283.db2.gz UBWYWJAVDRENES-NSHDSACASA-N 1 2 226.320 0.790 20 30 BCEDLO C=C(C)CCNC(=O)[C@@H]1COCC[N@@H+]1CC ZINC000452719586 387897286 /nfs/dbraw/zinc/89/72/86/387897286.db2.gz UBWYWJAVDRENES-NSHDSACASA-N 1 2 226.320 0.790 20 30 BCEDLO C=CCn1cc(C[NH2+]Cc2ccnn2CC)nn1 ZINC000424174294 387875823 /nfs/dbraw/zinc/87/58/23/387875823.db2.gz RNRHWXZRRDRBLT-UHFFFAOYSA-N 1 2 246.318 0.970 20 30 BCEDLO C[C@@H]1C[N@H+](CC(=O)NCC#N)[C@@H](C)[C@@H](C)O1 ZINC000446066759 387989214 /nfs/dbraw/zinc/98/92/14/387989214.db2.gz CMCNSJMMSAQTEQ-KXUCPTDWSA-N 1 2 225.292 0.124 20 30 BCEDLO C[C@@H]1C[N@@H+](CC(=O)NCC#N)[C@@H](C)[C@@H](C)O1 ZINC000446066759 387989217 /nfs/dbraw/zinc/98/92/17/387989217.db2.gz CMCNSJMMSAQTEQ-KXUCPTDWSA-N 1 2 225.292 0.124 20 30 BCEDLO C=C(CC)CNC(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000454425545 388117834 /nfs/dbraw/zinc/11/78/34/388117834.db2.gz DNPJMCNNAGSCTQ-LLVKDONJSA-N 1 2 241.335 0.582 20 30 BCEDLO C=C(CC)CNC(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000454425545 388117837 /nfs/dbraw/zinc/11/78/37/388117837.db2.gz DNPJMCNNAGSCTQ-LLVKDONJSA-N 1 2 241.335 0.582 20 30 BCEDLO C#CCN(CC#CC)C(=O)NCCn1cc[nH+]c1 ZINC000490712236 388248924 /nfs/dbraw/zinc/24/89/24/388248924.db2.gz DHPDLVHDGBDERL-UHFFFAOYSA-N 1 2 244.298 0.551 20 30 BCEDLO C#C[C@@H](CC)NC(=O)CCc1c[nH+]cn1C ZINC000490717960 388249558 /nfs/dbraw/zinc/24/95/58/388249558.db2.gz GJXFWYNGSHSABW-JTQLQIEISA-N 1 2 219.288 0.881 20 30 BCEDLO C#CCNC(=O)c1ccc(-n2cc[nH+]c2)nn1 ZINC000490594935 388241359 /nfs/dbraw/zinc/24/13/59/388241359.db2.gz WVWUWYXEOCQADG-UHFFFAOYSA-N 1 2 227.227 0.025 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)[C@H](C)[NH+]1CCN(C)CC1 ZINC000491289136 388283071 /nfs/dbraw/zinc/28/30/71/388283071.db2.gz WYFRQUYEJAJWAX-RYUDHWBXSA-N 1 2 237.347 0.102 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1C[C@@H](O)COCC(C)C ZINC000491297371 388283643 /nfs/dbraw/zinc/28/36/43/388283643.db2.gz PZDBWJCTLWFUTB-CHWSQXEVSA-N 1 2 241.331 0.354 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1C[C@@H](O)COCC(C)C ZINC000491297371 388283644 /nfs/dbraw/zinc/28/36/44/388283644.db2.gz PZDBWJCTLWFUTB-CHWSQXEVSA-N 1 2 241.331 0.354 20 30 BCEDLO C#CCN(C)C(=O)[C@@H]1CCn2cc[nH+]c2C1 ZINC000491315634 388284906 /nfs/dbraw/zinc/28/49/06/388284906.db2.gz OSMGNXCHJDWCOU-SNVBAGLBSA-N 1 2 217.272 0.537 20 30 BCEDLO C#C[C@@H](C)N(C)c1nc2c(cnn2C)c(N)[nH+]1 ZINC000491327447 388286011 /nfs/dbraw/zinc/28/60/11/388286011.db2.gz VLVFPUKQVWVRKE-SSDOTTSWSA-N 1 2 230.275 0.403 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CCc1cnn(C)c1 ZINC000491337766 388286070 /nfs/dbraw/zinc/28/60/70/388286070.db2.gz CMRMVNLYJQLCFX-LBPRGKRZSA-N 1 2 219.288 0.297 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CCc1cnn(C)c1 ZINC000491337766 388286071 /nfs/dbraw/zinc/28/60/71/388286071.db2.gz CMRMVNLYJQLCFX-LBPRGKRZSA-N 1 2 219.288 0.297 20 30 BCEDLO C#C[C@H](CC)NC(=O)/C=C/c1[nH]cc[nH+]1 ZINC000491380877 388290261 /nfs/dbraw/zinc/29/02/61/388290261.db2.gz BHUDUHCFQVKQIX-VUHVRTRXSA-N 1 2 203.245 0.951 20 30 BCEDLO C#C[C@@H](CC)NC(=O)/C=C/c1[nH]cc[nH+]1 ZINC000491380874 388290581 /nfs/dbraw/zinc/29/05/81/388290581.db2.gz BHUDUHCFQVKQIX-CYNONHLPSA-N 1 2 203.245 0.951 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)CN1C(=O)N[C@](C)(C2CC2)C1=O ZINC000491426549 388293775 /nfs/dbraw/zinc/29/37/75/388293775.db2.gz GUMLWHHMLQMOKW-NOZJJQNGSA-N 1 2 249.314 0.618 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)CN1C(=O)N[C@](C)(C2CC2)C1=O ZINC000491426549 388293777 /nfs/dbraw/zinc/29/37/77/388293777.db2.gz GUMLWHHMLQMOKW-NOZJJQNGSA-N 1 2 249.314 0.618 20 30 BCEDLO C#CC[NH+]1CCN(CN2C(=O)CCC2(C)C)CC1 ZINC000491494738 388298741 /nfs/dbraw/zinc/29/87/41/388298741.db2.gz FFWXIYKUIGPKAV-UHFFFAOYSA-N 1 2 249.358 0.596 20 30 BCEDLO C#CCN1CC[NH+](CN2C(=O)CCC2(C)C)CC1 ZINC000491494738 388298742 /nfs/dbraw/zinc/29/87/42/388298742.db2.gz FFWXIYKUIGPKAV-UHFFFAOYSA-N 1 2 249.358 0.596 20 30 BCEDLO C#C[C@H](CC)NC(=O)[C@@H]1CCn2c[nH+]cc2C1 ZINC000491524076 388301400 /nfs/dbraw/zinc/30/14/00/388301400.db2.gz IUJCPQIQEZRJQQ-GHMZBOCLSA-N 1 2 231.299 0.974 20 30 BCEDLO C#C[C@@H](CC)NC(=O)Cc1c[nH+]cn1C ZINC000491542667 388302424 /nfs/dbraw/zinc/30/24/24/388302424.db2.gz BPJDOBUIKAOFJL-VIFPVBQESA-N 1 2 205.261 0.491 20 30 BCEDLO C#CC[N@@H+]1CCN(C(=O)c2cscn2)[C@@H](C)C1 ZINC000491542875 388302546 /nfs/dbraw/zinc/30/25/46/388302546.db2.gz CVHUKXSWRZUSPY-JTQLQIEISA-N 1 2 249.339 0.923 20 30 BCEDLO C#CC[N@H+]1CCN(C(=O)c2cscn2)[C@@H](C)C1 ZINC000491542875 388302547 /nfs/dbraw/zinc/30/25/47/388302547.db2.gz CVHUKXSWRZUSPY-JTQLQIEISA-N 1 2 249.339 0.923 20 30 BCEDLO C#CC[NH+](CC#C)C[C@@H](O)c1ccc(F)cn1 ZINC000491635055 388306990 /nfs/dbraw/zinc/30/69/90/388306990.db2.gz KFVXHLAYDYKGBT-CYBMUJFWSA-N 1 2 232.258 0.823 20 30 BCEDLO C#CC[N@@H+](C)Cc1cccc(C(=O)OC)n1 ZINC000491663632 388309291 /nfs/dbraw/zinc/30/92/91/388309291.db2.gz NIDOBFRUIOUIJE-UHFFFAOYSA-N 1 2 218.256 0.933 20 30 BCEDLO C#CC[N@H+](C)Cc1cccc(C(=O)OC)n1 ZINC000491663632 388309292 /nfs/dbraw/zinc/30/92/92/388309292.db2.gz NIDOBFRUIOUIJE-UHFFFAOYSA-N 1 2 218.256 0.933 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)CN1C[C@H](OC)CC1=O ZINC000491672374 388310007 /nfs/dbraw/zinc/31/00/07/388310007.db2.gz YMFZFWSAJSLOBR-NXEZZACHSA-N 1 2 210.277 0.145 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)CN1C[C@H](OC)CC1=O ZINC000491672374 388310008 /nfs/dbraw/zinc/31/00/08/388310008.db2.gz YMFZFWSAJSLOBR-NXEZZACHSA-N 1 2 210.277 0.145 20 30 BCEDLO C#CC[N@@H+](CC(=O)N(C)CC1CC1)C1CC1 ZINC000491674326 388310110 /nfs/dbraw/zinc/31/01/10/388310110.db2.gz WWFXWTHKJMTAMT-UHFFFAOYSA-N 1 2 220.316 0.952 20 30 BCEDLO C#CC[N@H+](CC(=O)N(C)CC1CC1)C1CC1 ZINC000491674326 388310111 /nfs/dbraw/zinc/31/01/11/388310111.db2.gz WWFXWTHKJMTAMT-UHFFFAOYSA-N 1 2 220.316 0.952 20 30 BCEDLO C#CCNC(=O)NC(C)(C)C[NH+]1CCOCC1 ZINC000491680938 388310491 /nfs/dbraw/zinc/31/04/91/388310491.db2.gz KPMGBKXSZGSTAV-UHFFFAOYSA-N 1 2 239.319 0.030 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CCCC(=O)OC ZINC000491695244 388311825 /nfs/dbraw/zinc/31/18/25/388311825.db2.gz MJFKMAAAEIVOQS-SNVBAGLBSA-N 1 2 211.261 0.274 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CCCC(=O)OC ZINC000491695244 388311826 /nfs/dbraw/zinc/31/18/26/388311826.db2.gz MJFKMAAAEIVOQS-SNVBAGLBSA-N 1 2 211.261 0.274 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CCCC(=O)OC ZINC000491695243 388311871 /nfs/dbraw/zinc/31/18/71/388311871.db2.gz MJFKMAAAEIVOQS-JTQLQIEISA-N 1 2 211.261 0.274 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CCCC(=O)OC ZINC000491695243 388311872 /nfs/dbraw/zinc/31/18/72/388311872.db2.gz MJFKMAAAEIVOQS-JTQLQIEISA-N 1 2 211.261 0.274 20 30 BCEDLO C#C[C@H](C)[N@H+](C)CC(=O)Nc1c(C)n[nH]c1C ZINC000491703419 388312789 /nfs/dbraw/zinc/31/27/89/388312789.db2.gz WZFHRMCCBBKSBW-QMMMGPOBSA-N 1 2 234.303 0.919 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)CC(=O)Nc1c(C)n[nH]c1C ZINC000491703419 388312790 /nfs/dbraw/zinc/31/27/90/388312790.db2.gz WZFHRMCCBBKSBW-QMMMGPOBSA-N 1 2 234.303 0.919 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)CC(=O)Nc1c(C)n[nH]c1C ZINC000491703413 388312853 /nfs/dbraw/zinc/31/28/53/388312853.db2.gz WZFHRMCCBBKSBW-MRVPVSSYSA-N 1 2 234.303 0.919 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)CC(=O)Nc1c(C)n[nH]c1C ZINC000491703413 388312854 /nfs/dbraw/zinc/31/28/54/388312854.db2.gz WZFHRMCCBBKSBW-MRVPVSSYSA-N 1 2 234.303 0.919 20 30 BCEDLO C#CC[NH+](CC#C)C[C@@](C)(O)C(F)(F)F ZINC000491725993 388315135 /nfs/dbraw/zinc/31/51/35/388315135.db2.gz CLAPYRZDDHVHHE-SECBINFHSA-N 1 2 219.206 0.868 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CC1(CC(=O)OC)CC1 ZINC000491731170 388315675 /nfs/dbraw/zinc/31/56/75/388315675.db2.gz PIQFYDJZCAJTNV-LLVKDONJSA-N 1 2 237.299 0.664 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CC1(CC(=O)OC)CC1 ZINC000491731170 388315676 /nfs/dbraw/zinc/31/56/76/388315676.db2.gz PIQFYDJZCAJTNV-LLVKDONJSA-N 1 2 237.299 0.664 20 30 BCEDLO C#CCN(C)C(=O)[C@H]1CCc2c[nH+]cn2C1 ZINC000491741429 388317082 /nfs/dbraw/zinc/31/70/82/388317082.db2.gz ZGEFICDJTGTGED-JTQLQIEISA-N 1 2 217.272 0.537 20 30 BCEDLO C#CC[NH+]1CCN(c2nc(C)ncc2C)CC1 ZINC000491746758 388317143 /nfs/dbraw/zinc/31/71/43/388317143.db2.gz MFJNWSWGHIOWHH-UHFFFAOYSA-N 1 2 230.315 0.849 20 30 BCEDLO C#C[C@@H](CCC)NC(=O)NCCn1cc[nH+]c1 ZINC000491749836 388317629 /nfs/dbraw/zinc/31/76/29/388317629.db2.gz VIZBWFCKBKDBCX-NSHDSACASA-N 1 2 234.303 0.984 20 30 BCEDLO C#C[C@H](CC)NC(=O)[C@H]1CCn2cc[nH+]c2C1 ZINC000491780435 388320413 /nfs/dbraw/zinc/32/04/13/388320413.db2.gz DJBNYRICBSVJNR-WDEREUQCSA-N 1 2 231.299 0.974 20 30 BCEDLO C#CCN(C)C(=O)c1ccc(-n2cc[nH+]c2)nn1 ZINC000491791674 388321298 /nfs/dbraw/zinc/32/12/98/388321298.db2.gz ARCMSUJJDPPDCT-UHFFFAOYSA-N 1 2 241.254 0.368 20 30 BCEDLO C#CC[NH+](CC#C)[C@H](C)C(=O)NCCC ZINC000491810397 388322804 /nfs/dbraw/zinc/32/28/04/388322804.db2.gz ZLEHUXGGHFLFJJ-LLVKDONJSA-N 1 2 206.289 0.470 20 30 BCEDLO C#CCNC(=O)CC[N@@H+](C)CC(F)F ZINC000491069604 388267778 /nfs/dbraw/zinc/26/77/78/388267778.db2.gz XEAMIHNYOGDWLZ-UHFFFAOYSA-N 1 2 204.220 0.323 20 30 BCEDLO C#CCNC(=O)CC[N@H+](C)CC(F)F ZINC000491069604 388267779 /nfs/dbraw/zinc/26/77/79/388267779.db2.gz XEAMIHNYOGDWLZ-UHFFFAOYSA-N 1 2 204.220 0.323 20 30 BCEDLO C#CCNC(=O)[C@H]1CCc2c[nH+]cn2C1 ZINC000491125944 388271535 /nfs/dbraw/zinc/27/15/35/388271535.db2.gz IYZUDOHMLMRHNU-VIFPVBQESA-N 1 2 203.245 0.195 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)Cc1c(C)n(C)nc1C(=O)OC ZINC000491243336 388279568 /nfs/dbraw/zinc/27/95/68/388279568.db2.gz WGWJWYKTCMYDPW-VIFPVBQESA-N 1 2 249.314 0.969 20 30 BCEDLO C#C[C@H](C)[N@H+](C)Cc1c(C)n(C)nc1C(=O)OC ZINC000491243336 388279569 /nfs/dbraw/zinc/27/95/69/388279569.db2.gz WGWJWYKTCMYDPW-VIFPVBQESA-N 1 2 249.314 0.969 20 30 BCEDLO CCO[C@@H](C)C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000572787401 388376448 /nfs/dbraw/zinc/37/64/48/388376448.db2.gz HQZWNZDYFYIQOF-ONGXEEELSA-N 1 2 227.308 0.371 20 30 BCEDLO N#CCc1ccc(C[N@@H+]2CCO[C@H](CO)C2)cc1 ZINC000330807816 388444822 /nfs/dbraw/zinc/44/48/22/388444822.db2.gz AKUPTLRKYJUBII-AWEZNQCLSA-N 1 2 246.310 0.946 20 30 BCEDLO N#CCc1ccc(C[N@H+]2CCO[C@H](CO)C2)cc1 ZINC000330807816 388444825 /nfs/dbraw/zinc/44/48/25/388444825.db2.gz AKUPTLRKYJUBII-AWEZNQCLSA-N 1 2 246.310 0.946 20 30 BCEDLO C=C(C)[C@H](CO)[NH+]1CCN(C(=O)C(C)C)CC1 ZINC000649225165 388462954 /nfs/dbraw/zinc/46/29/54/388462954.db2.gz WRVXKKZDIQTYOL-LBPRGKRZSA-N 1 2 240.347 0.724 20 30 BCEDLO C=CCOCC[NH+]1CCS(=O)CC1 ZINC000338992543 388477857 /nfs/dbraw/zinc/47/78/57/388477857.db2.gz ODCPXQTULPDAFA-UHFFFAOYSA-N 1 2 203.307 0.253 20 30 BCEDLO C=C(C)CNC(=O)c1ccc(-n2cc[nH+]c2)nn1 ZINC000548637859 388550441 /nfs/dbraw/zinc/55/04/41/388550441.db2.gz BCIQIQZQGHRVOR-UHFFFAOYSA-N 1 2 243.270 0.968 20 30 BCEDLO COC[C@@H](C)CC(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000517033632 388534778 /nfs/dbraw/zinc/53/47/78/388534778.db2.gz KKFBKDWRBQKIEQ-JQWIXIFHSA-N 1 2 241.335 0.619 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000192218870 388676782 /nfs/dbraw/zinc/67/67/82/388676782.db2.gz GZNOXCNNUSWWPT-LBPRGKRZSA-N 1 2 219.288 0.360 20 30 BCEDLO C#CC[N@H+](C)CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000192218870 388676783 /nfs/dbraw/zinc/67/67/83/388676783.db2.gz GZNOXCNNUSWWPT-LBPRGKRZSA-N 1 2 219.288 0.360 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)c1cncnc1 ZINC000521883020 388638436 /nfs/dbraw/zinc/63/84/36/388638436.db2.gz XVGMUDSLKZGBGN-LLVKDONJSA-N 1 2 233.275 0.050 20 30 BCEDLO C[N@H+](CCO)[C@@H](C(N)=O)c1ccc(C#N)cc1 ZINC000305752310 388642660 /nfs/dbraw/zinc/64/26/60/388642660.db2.gz SLIPSDLGUBWNLN-LLVKDONJSA-N 1 2 233.271 0.009 20 30 BCEDLO C[N@@H+](CCO)[C@@H](C(N)=O)c1ccc(C#N)cc1 ZINC000305752310 388642662 /nfs/dbraw/zinc/64/26/62/388642662.db2.gz SLIPSDLGUBWNLN-LLVKDONJSA-N 1 2 233.271 0.009 20 30 BCEDLO Cn1cc(C[NH+]2CC(n3ccnn3)C2)cc1C#N ZINC000370622888 388694366 /nfs/dbraw/zinc/69/43/66/388694366.db2.gz SBQIGLHKDMDILO-UHFFFAOYSA-N 1 2 242.286 0.545 20 30 BCEDLO COC(=O)[C@@H](CNc1cc(C)[nH+]cc1C#N)OC ZINC000425268963 388702272 /nfs/dbraw/zinc/70/22/72/388702272.db2.gz QHTRKOAFGJKWSS-LLVKDONJSA-N 1 2 249.270 0.284 20 30 BCEDLO C[C@@H](CO)C[NH2+]Cc1cnc2ccc(C#N)cn12 ZINC000123433305 388732455 /nfs/dbraw/zinc/73/24/55/388732455.db2.gz JOQTZAXOTICLNB-SNVBAGLBSA-N 1 2 244.298 0.924 20 30 BCEDLO C=C(C)COCCNC(=O)Cc1c[nH+]cn1C ZINC000564748425 388887231 /nfs/dbraw/zinc/88/72/31/388887231.db2.gz LOPCWINQGKSPCF-UHFFFAOYSA-N 1 2 237.303 0.672 20 30 BCEDLO CC#CC[C@H](CO)NC(=O)C(C)(C)c1c[nH]c[nH+]1 ZINC000649182246 388895518 /nfs/dbraw/zinc/89/55/18/388895518.db2.gz RHEXSWLAEINKDW-SNVBAGLBSA-N 1 2 249.314 0.578 20 30 BCEDLO C[C@H](CCC#N)[N@H+](C)Cc1nncn1C ZINC000565047510 388908914 /nfs/dbraw/zinc/90/89/14/388908914.db2.gz GIOIPNMZXSAIDR-SECBINFHSA-N 1 2 207.281 0.939 20 30 BCEDLO C[C@H](CCC#N)[N@@H+](C)Cc1nncn1C ZINC000565047510 388908917 /nfs/dbraw/zinc/90/89/17/388908917.db2.gz GIOIPNMZXSAIDR-SECBINFHSA-N 1 2 207.281 0.939 20 30 BCEDLO C=CCCC[N@H+]1CCn2nnc(CO)c2C1 ZINC000565047335 388911381 /nfs/dbraw/zinc/91/13/81/388911381.db2.gz DSCPLVVUIBJPDC-UHFFFAOYSA-N 1 2 222.292 0.552 20 30 BCEDLO C=CCCC[N@@H+]1CCn2nnc(CO)c2C1 ZINC000565047335 388911377 /nfs/dbraw/zinc/91/13/77/388911377.db2.gz DSCPLVVUIBJPDC-UHFFFAOYSA-N 1 2 222.292 0.552 20 30 BCEDLO CC[C@H](C#N)NC(=O)C[NH+]1CC(C)(C)C1 ZINC000565195025 388924871 /nfs/dbraw/zinc/92/48/71/388924871.db2.gz LNFJBLLJGJRGRV-SECBINFHSA-N 1 2 209.293 0.747 20 30 BCEDLO CCn1cccc(C[NH2+]CCC#N)c1=O ZINC000565417306 388943540 /nfs/dbraw/zinc/94/35/40/388943540.db2.gz VJYVBYQTSXSEJI-UHFFFAOYSA-N 1 2 205.261 0.871 20 30 BCEDLO C=CC[C@@H](CO)NC(=O)CCn1cc[nH+]c1 ZINC000273362029 389039650 /nfs/dbraw/zinc/03/96/50/389039650.db2.gz APVZGAGMYWYGCN-JTQLQIEISA-N 1 2 223.276 0.326 20 30 BCEDLO CC#CC(=O)N1CCN(c2cc[nH+]c(C)n2)CC1 ZINC000278502615 132306533 /nfs/dbraw/zinc/30/65/33/132306533.db2.gz ZYSCVYUHUPQGPR-UHFFFAOYSA-N 1 2 244.298 0.457 20 30 BCEDLO CC#CC[N@H+](C)C[C@@H]1CCS(=O)(=O)C1 ZINC000336673718 133535286 /nfs/dbraw/zinc/53/52/86/133535286.db2.gz PLFNYPNYNKLIFX-JTQLQIEISA-N 1 2 215.318 0.376 20 30 BCEDLO CC#CC[N@@H+](C)C[C@@H]1CCS(=O)(=O)C1 ZINC000336673718 133535287 /nfs/dbraw/zinc/53/52/87/133535287.db2.gz PLFNYPNYNKLIFX-JTQLQIEISA-N 1 2 215.318 0.376 20 30 BCEDLO CC#CCNC(=O)C(=O)Nc1ccc(C)[nH+]c1C ZINC000190521215 133665152 /nfs/dbraw/zinc/66/51/52/133665152.db2.gz PWKWXSXPHADIIZ-UHFFFAOYSA-N 1 2 245.282 0.776 20 30 BCEDLO O=C(N[C@H]1CCn2cc[nH+]c2C1)c1cnc[nH]1 ZINC000330309133 134001345 /nfs/dbraw/zinc/00/13/45/134001345.db2.gz MRWCMCMKRDLQKU-QMMMGPOBSA-N 1 2 231.259 0.926 20 30 BCEDLO CCN1CC[N@@H+]([C@H]2CC[C@H](C#N)C2)CC1=O ZINC000335928673 134010022 /nfs/dbraw/zinc/01/00/22/134010022.db2.gz BBNKLROGIKYPQY-QWRGUYRKSA-N 1 2 221.304 0.843 20 30 BCEDLO CCN1CC[N@H+]([C@H]2CC[C@H](C#N)C2)CC1=O ZINC000335928673 134010023 /nfs/dbraw/zinc/01/00/23/134010023.db2.gz BBNKLROGIKYPQY-QWRGUYRKSA-N 1 2 221.304 0.843 20 30 BCEDLO C=CCNC(=O)N1CCN(Cc2[nH]cc[nH+]2)CC1 ZINC000355520105 134173569 /nfs/dbraw/zinc/17/35/69/134173569.db2.gz HHDVQEURYIJSBM-UHFFFAOYSA-N 1 2 249.318 0.423 20 30 BCEDLO C=CCOCC(=O)N1CCn2c[nH+]cc2C1 ZINC000358195346 134187222 /nfs/dbraw/zinc/18/72/22/134187222.db2.gz SVYOAQZEZRKPNB-UHFFFAOYSA-N 1 2 221.260 0.428 20 30 BCEDLO C[N@H+](CC(=O)N1CCOCC1)CC(C)(C)C#N ZINC000359728255 134196938 /nfs/dbraw/zinc/19/69/38/134196938.db2.gz KLQGLLUXYYAEAQ-UHFFFAOYSA-N 1 2 239.319 0.327 20 30 BCEDLO C[N@@H+](CC(=O)N1CCOCC1)CC(C)(C)C#N ZINC000359728255 134196939 /nfs/dbraw/zinc/19/69/39/134196939.db2.gz KLQGLLUXYYAEAQ-UHFFFAOYSA-N 1 2 239.319 0.327 20 30 BCEDLO Cc1ccncc1C[N@H+](C)CC(=O)NCC#N ZINC000361436667 134205343 /nfs/dbraw/zinc/20/53/43/134205343.db2.gz AFHAXESLNHMYEQ-UHFFFAOYSA-N 1 2 232.287 0.462 20 30 BCEDLO Cc1ccncc1C[N@@H+](C)CC(=O)NCC#N ZINC000361436667 134205344 /nfs/dbraw/zinc/20/53/44/134205344.db2.gz AFHAXESLNHMYEQ-UHFFFAOYSA-N 1 2 232.287 0.462 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@@H+]1CCO[C@H](C2CC2)C1 ZINC000362560250 134211875 /nfs/dbraw/zinc/21/18/75/134211875.db2.gz NBPNJOBBKJAUKC-PWSUYJOCSA-N 1 2 238.331 0.788 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@H+]1CCO[C@H](C2CC2)C1 ZINC000362560250 134211876 /nfs/dbraw/zinc/21/18/76/134211876.db2.gz NBPNJOBBKJAUKC-PWSUYJOCSA-N 1 2 238.331 0.788 20 30 BCEDLO C#CCCNC(=O)N[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000367756987 134216245 /nfs/dbraw/zinc/21/62/45/134216245.db2.gz JRLICIXIGOVQKL-SECBINFHSA-N 1 2 232.287 0.590 20 30 BCEDLO C#CCCNC(=O)N[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000367756987 134216246 /nfs/dbraw/zinc/21/62/46/134216246.db2.gz JRLICIXIGOVQKL-SECBINFHSA-N 1 2 232.287 0.590 20 30 BCEDLO C=CC[N@H+]1CCC[C@H]1c1nc(C(N)=O)no1 ZINC000368739901 134220314 /nfs/dbraw/zinc/22/03/14/134220314.db2.gz FGYAIQREGFVNNS-ZETCQYMHSA-N 1 2 222.248 0.491 20 30 BCEDLO C=CC[N@@H+]1CCC[C@H]1c1nc(C(N)=O)no1 ZINC000368739901 134220315 /nfs/dbraw/zinc/22/03/15/134220315.db2.gz FGYAIQREGFVNNS-ZETCQYMHSA-N 1 2 222.248 0.491 20 30 BCEDLO N#CCC[N@H+]1CC[C@@H](NC(=O)C2CCC2)C1 ZINC000369069399 134221637 /nfs/dbraw/zinc/22/16/37/134221637.db2.gz ZGWXKHPHCWIIIL-LLVKDONJSA-N 1 2 221.304 0.891 20 30 BCEDLO N#CCC[N@@H+]1CC[C@@H](NC(=O)C2CCC2)C1 ZINC000369069399 134221638 /nfs/dbraw/zinc/22/16/38/134221638.db2.gz ZGWXKHPHCWIIIL-LLVKDONJSA-N 1 2 221.304 0.891 20 30 BCEDLO CC#CC[N@H+]1CC[C@H](OC)C[C@@H]1C(=O)OC ZINC000370232966 134224876 /nfs/dbraw/zinc/22/48/76/134224876.db2.gz ZTAOTWPEVZSMOA-WDEREUQCSA-N 1 2 225.288 0.662 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H](OC)C[C@@H]1C(=O)OC ZINC000370232966 134224877 /nfs/dbraw/zinc/22/48/77/134224877.db2.gz ZTAOTWPEVZSMOA-WDEREUQCSA-N 1 2 225.288 0.662 20 30 BCEDLO C[C@@H](C#N)[N@@H+]1CC[C@@]2(C1)CCCN(C)C2=O ZINC000370402428 134225617 /nfs/dbraw/zinc/22/56/17/134225617.db2.gz ANRUYGHHZZMRRS-CMPLNLGQSA-N 1 2 221.304 0.843 20 30 BCEDLO C[C@@H](C#N)[N@H+]1CC[C@@]2(C1)CCCN(C)C2=O ZINC000370402428 134225618 /nfs/dbraw/zinc/22/56/18/134225618.db2.gz ANRUYGHHZZMRRS-CMPLNLGQSA-N 1 2 221.304 0.843 20 30 BCEDLO COC(=O)[C@H]1C[C@H](OC)CC[N@@H+]1CCCC#N ZINC000370341218 134225659 /nfs/dbraw/zinc/22/56/59/134225659.db2.gz GGZFLMJVZWHUQV-GHMZBOCLSA-N 1 2 240.303 0.943 20 30 BCEDLO COC(=O)[C@H]1C[C@H](OC)CC[N@H+]1CCCC#N ZINC000370341218 134225660 /nfs/dbraw/zinc/22/56/60/134225660.db2.gz GGZFLMJVZWHUQV-GHMZBOCLSA-N 1 2 240.303 0.943 20 30 BCEDLO C[C@H](C#N)[N@@H+]1CC[C@@]2(C1)CCCN(C)C2=O ZINC000370402434 134225689 /nfs/dbraw/zinc/22/56/89/134225689.db2.gz ANRUYGHHZZMRRS-ZYHUDNBSSA-N 1 2 221.304 0.843 20 30 BCEDLO C[C@H](C#N)[N@H+]1CC[C@@]2(C1)CCCN(C)C2=O ZINC000370402434 134225690 /nfs/dbraw/zinc/22/56/90/134225690.db2.gz ANRUYGHHZZMRRS-ZYHUDNBSSA-N 1 2 221.304 0.843 20 30 BCEDLO COC[C@](C)([NH2+]CCCCC#N)C(=O)OC ZINC000121130279 134231816 /nfs/dbraw/zinc/23/18/16/134231816.db2.gz SUERSVTZHACCSG-NSHDSACASA-N 1 2 228.292 0.848 20 30 BCEDLO C=CCNC(=O)[C@H]1COCC[N@@H+]1C1CCCC1 ZINC000373719199 134234906 /nfs/dbraw/zinc/23/49/06/134234906.db2.gz LDQGMWFKEZMIPG-GFCCVEGCSA-N 1 2 238.331 0.932 20 30 BCEDLO C=CCNC(=O)[C@H]1COCC[N@H+]1C1CCCC1 ZINC000373719199 134234907 /nfs/dbraw/zinc/23/49/07/134234907.db2.gz LDQGMWFKEZMIPG-GFCCVEGCSA-N 1 2 238.331 0.932 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCO[C@H](C2CC2)C1 ZINC000375317126 134239297 /nfs/dbraw/zinc/23/92/97/134239297.db2.gz GKSBTLNUHWYGEF-NSHDSACASA-N 1 2 224.304 0.399 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCO[C@H](C2CC2)C1 ZINC000375317126 134239298 /nfs/dbraw/zinc/23/92/98/134239298.db2.gz GKSBTLNUHWYGEF-NSHDSACASA-N 1 2 224.304 0.399 20 30 BCEDLO C=CCN(CC)C(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000377584668 134244345 /nfs/dbraw/zinc/24/43/45/134244345.db2.gz UAKDUGBGKGJPAC-NSHDSACASA-N 1 2 241.335 0.535 20 30 BCEDLO C=CCN(CC)C(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000377584668 134244346 /nfs/dbraw/zinc/24/43/46/134244346.db2.gz UAKDUGBGKGJPAC-NSHDSACASA-N 1 2 241.335 0.535 20 30 BCEDLO C[N@@H+]1CCO[C@@H](CNC(=O)CC(C)(C)C#N)C1 ZINC000377754973 134244652 /nfs/dbraw/zinc/24/46/52/134244652.db2.gz ZPXVQIPXRUVTQY-JTQLQIEISA-N 1 2 239.319 0.373 20 30 BCEDLO C[N@H+]1CCO[C@@H](CNC(=O)CC(C)(C)C#N)C1 ZINC000377754973 134244653 /nfs/dbraw/zinc/24/46/53/134244653.db2.gz ZPXVQIPXRUVTQY-JTQLQIEISA-N 1 2 239.319 0.373 20 30 BCEDLO CC[C@@H](C#N)NC(=O)[C@@H](C)[NH+]1CCSCC1 ZINC000179164600 134318133 /nfs/dbraw/zinc/31/81/33/134318133.db2.gz ZXLSABFJJZSHMB-ZJUUUORDSA-N 1 2 241.360 0.842 20 30 BCEDLO C[C@@H]1COCC[N@@H+]1CCNC(=O)C(C)(C)C#N ZINC000408082087 134389510 /nfs/dbraw/zinc/38/95/10/134389510.db2.gz OZSHBMKYIZJPET-SNVBAGLBSA-N 1 2 239.319 0.373 20 30 BCEDLO C[C@@H]1COCC[N@H+]1CCNC(=O)C(C)(C)C#N ZINC000408082087 134389512 /nfs/dbraw/zinc/38/95/12/134389512.db2.gz OZSHBMKYIZJPET-SNVBAGLBSA-N 1 2 239.319 0.373 20 30 BCEDLO C=CCN1CC[C@H]([NH+]2C[C@@H](C)O[C@H](C)C2)C1=O ZINC000337123740 135000078 /nfs/dbraw/zinc/00/00/78/135000078.db2.gz CDQOPTHDWHICPO-UTUOFQBUSA-N 1 2 238.331 0.883 20 30 BCEDLO C=CCN1CC[C@H]([NH+]2CCN(CC)CC2)C1=O ZINC000337134596 135001296 /nfs/dbraw/zinc/00/12/96/135001296.db2.gz NFXDEXBIJZRZSU-LBPRGKRZSA-N 1 2 237.347 0.411 20 30 BCEDLO C=CCN1CC[C@H]([N@H+]2CCOC[C@@H]2CC)C1=O ZINC000337167756 135003357 /nfs/dbraw/zinc/00/33/57/135003357.db2.gz CRTKLBLHQQEXBI-RYUDHWBXSA-N 1 2 238.331 0.884 20 30 BCEDLO C=CCN1CC[C@H]([N@@H+]2CCOC[C@@H]2CC)C1=O ZINC000337167756 135003359 /nfs/dbraw/zinc/00/33/59/135003359.db2.gz CRTKLBLHQQEXBI-RYUDHWBXSA-N 1 2 238.331 0.884 20 30 BCEDLO CC[C@@H]([NH2+]CC(=O)NCC#N)c1nccs1 ZINC000070732929 135010311 /nfs/dbraw/zinc/01/03/11/135010311.db2.gz DHECWFNEGWTOCC-MRVPVSSYSA-N 1 2 238.316 0.824 20 30 BCEDLO Cc1csc([C@@H](C)[NH2+]CC(=O)NCC#N)n1 ZINC000070733750 135012111 /nfs/dbraw/zinc/01/21/11/135012111.db2.gz GTLLCXRCFVTSPE-MRVPVSSYSA-N 1 2 238.316 0.742 20 30 BCEDLO C[C@H](CC#N)NC(=O)C(C)(C)[NH+]1CCOCC1 ZINC000338196939 135029602 /nfs/dbraw/zinc/02/96/02/135029602.db2.gz IBQXSWHXAISIAT-SNVBAGLBSA-N 1 2 239.319 0.516 20 30 BCEDLO CC[N@H+](CC1(C#N)CCC1)[C@H]1CCNC1=O ZINC000331771410 135030455 /nfs/dbraw/zinc/03/04/55/135030455.db2.gz LSKGWVCXEHFHPR-JTQLQIEISA-N 1 2 221.304 0.891 20 30 BCEDLO CC[N@@H+](CC1(C#N)CCC1)[C@H]1CCNC1=O ZINC000331771410 135030458 /nfs/dbraw/zinc/03/04/58/135030458.db2.gz LSKGWVCXEHFHPR-JTQLQIEISA-N 1 2 221.304 0.891 20 30 BCEDLO N#CCNC(=O)Cc1cn2ccccc2[nH+]1 ZINC000335929351 135040062 /nfs/dbraw/zinc/04/00/62/135040062.db2.gz UZFZGMYJRTXHNU-UHFFFAOYSA-N 1 2 214.228 0.517 20 30 BCEDLO N#CCCOCC[NH+]1CCN(CC(F)F)CC1 ZINC000338942395 135049069 /nfs/dbraw/zinc/04/90/69/135049069.db2.gz RFASEUKLQYXCPN-UHFFFAOYSA-N 1 2 247.289 0.799 20 30 BCEDLO C=CCOCC[N@@H+]1CC[S@@](=O)[C@H](C)C1 ZINC000339004237 135051469 /nfs/dbraw/zinc/05/14/69/135051469.db2.gz SDVGBOIFHMYPQD-QMTHXVAHSA-N 1 2 217.334 0.642 20 30 BCEDLO C=CCOCC[N@H+]1CC[S@@](=O)[C@H](C)C1 ZINC000339004237 135051471 /nfs/dbraw/zinc/05/14/71/135051471.db2.gz SDVGBOIFHMYPQD-QMTHXVAHSA-N 1 2 217.334 0.642 20 30 BCEDLO Cn1cnnc1C[N@H+](C)[C@H]1CC[C@H](C#N)C1 ZINC000339206038 135066392 /nfs/dbraw/zinc/06/63/92/135066392.db2.gz NVMBZLKFIYDQFA-UWVGGRQHSA-N 1 2 219.292 0.939 20 30 BCEDLO Cn1cnnc1C[N@@H+](C)[C@H]1CC[C@H](C#N)C1 ZINC000339206038 135066394 /nfs/dbraw/zinc/06/63/94/135066394.db2.gz NVMBZLKFIYDQFA-UWVGGRQHSA-N 1 2 219.292 0.939 20 30 BCEDLO Cn1cnnc1C[N@H+](C)[C@@H]1CC[C@@H](C#N)C1 ZINC000339206035 135066533 /nfs/dbraw/zinc/06/65/33/135066533.db2.gz NVMBZLKFIYDQFA-NXEZZACHSA-N 1 2 219.292 0.939 20 30 BCEDLO Cn1cnnc1C[N@@H+](C)[C@@H]1CC[C@@H](C#N)C1 ZINC000339206035 135066536 /nfs/dbraw/zinc/06/65/36/135066536.db2.gz NVMBZLKFIYDQFA-NXEZZACHSA-N 1 2 219.292 0.939 20 30 BCEDLO C=CCOCC(=O)N1CC[C@H](c2[nH+]ccn2C)C1 ZINC000339461878 135073720 /nfs/dbraw/zinc/07/37/20/135073720.db2.gz GKAKLBSCMSZLTL-NSHDSACASA-N 1 2 249.314 0.939 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@@H+]1CCC(=O)[C@H](C)C1 ZINC000253213230 135124527 /nfs/dbraw/zinc/12/45/27/135124527.db2.gz BYOVLAVVYRTIDJ-NXEZZACHSA-N 1 2 222.288 0.035 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@H+]1CCC(=O)[C@H](C)C1 ZINC000253213230 135124528 /nfs/dbraw/zinc/12/45/28/135124528.db2.gz BYOVLAVVYRTIDJ-NXEZZACHSA-N 1 2 222.288 0.035 20 30 BCEDLO CC#CC[N@H+](C)CC(=O)NC[C@H]1CCCO1 ZINC000298126095 135197864 /nfs/dbraw/zinc/19/78/64/135197864.db2.gz KQHKOQSVWRBXQY-LLVKDONJSA-N 1 2 224.304 0.237 20 30 BCEDLO CC#CC[N@@H+](C)CC(=O)NC[C@H]1CCCO1 ZINC000298126095 135197866 /nfs/dbraw/zinc/19/78/66/135197866.db2.gz KQHKOQSVWRBXQY-LLVKDONJSA-N 1 2 224.304 0.237 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCOC[C@]1(C)CC ZINC000340898665 135230638 /nfs/dbraw/zinc/23/06/38/135230638.db2.gz XJWGWUDPCDEMPE-LBPRGKRZSA-N 1 2 226.320 0.790 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCOC[C@]1(C)CC ZINC000340898665 135230639 /nfs/dbraw/zinc/23/06/39/135230639.db2.gz XJWGWUDPCDEMPE-LBPRGKRZSA-N 1 2 226.320 0.790 20 30 BCEDLO CC#CCN(C)C(=O)[C@H](C)[NH+]1CCN(C)CC1 ZINC000341036086 135233626 /nfs/dbraw/zinc/23/36/26/135233626.db2.gz CCXKQNCFEQPABF-LBPRGKRZSA-N 1 2 237.347 0.104 20 30 BCEDLO C[C@H](Cn1cc[nH+]c1)NC(=O)NCCCC#N ZINC000342188635 135250324 /nfs/dbraw/zinc/25/03/24/135250324.db2.gz HPDQSSDRTZGHLU-SNVBAGLBSA-N 1 2 235.291 0.875 20 30 BCEDLO COC[C@@H](O)C[N@H+](CC#N)C1CCCC1 ZINC000078003411 135393181 /nfs/dbraw/zinc/39/31/81/135393181.db2.gz SADDBSZNNRMHGQ-NSHDSACASA-N 1 2 212.293 0.762 20 30 BCEDLO COC[C@@H](O)C[N@@H+](CC#N)C1CCCC1 ZINC000078003411 135393182 /nfs/dbraw/zinc/39/31/82/135393182.db2.gz SADDBSZNNRMHGQ-NSHDSACASA-N 1 2 212.293 0.762 20 30 BCEDLO C=CCOCCC[NH+]1CCS(=O)CC1 ZINC000348046089 136029926 /nfs/dbraw/zinc/02/99/26/136029926.db2.gz DJDCAQQYJDVUKL-UHFFFAOYSA-N 1 2 217.334 0.643 20 30 BCEDLO C[C@@H](C#N)CN(C)C(=O)NCc1[nH+]ccn1C ZINC000348214499 136045924 /nfs/dbraw/zinc/04/59/24/136045924.db2.gz CVMYCWCSVZWIAI-VIFPVBQESA-N 1 2 235.291 0.721 20 30 BCEDLO C[C@H]1C[N@H+](C)CCN1S(=O)(=O)CCCC#N ZINC000348301385 136063897 /nfs/dbraw/zinc/06/38/97/136063897.db2.gz JWKMRXGFOCQUMW-JTQLQIEISA-N 1 2 245.348 0.256 20 30 BCEDLO C[C@H]1C[N@@H+](C)CCN1S(=O)(=O)CCCC#N ZINC000348301385 136063898 /nfs/dbraw/zinc/06/38/98/136063898.db2.gz JWKMRXGFOCQUMW-JTQLQIEISA-N 1 2 245.348 0.256 20 30 BCEDLO COc1cc[nH+]cc1CNC(=O)[C@H](C)C#N ZINC000348415703 136077672 /nfs/dbraw/zinc/07/76/72/136077672.db2.gz RSQREMCIRLCTKT-MRVPVSSYSA-N 1 2 219.244 0.866 20 30 BCEDLO CO/N=C/C(=O)N[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000367731812 397996149 /nfs/dbraw/zinc/99/61/49/397996149.db2.gz ZBJPEIDCDFQGJN-MOLHFAFQSA-N 1 2 222.248 0.015 20 30 BCEDLO CON=CC(=O)N[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000367731812 397996150 /nfs/dbraw/zinc/99/61/50/397996150.db2.gz ZBJPEIDCDFQGJN-MOLHFAFQSA-N 1 2 222.248 0.015 20 30 BCEDLO C[C@@H](C[NH+]1CCOCC1)NC(=O)[C@@H](C)CC#N ZINC000596806718 398007024 /nfs/dbraw/zinc/00/70/24/398007024.db2.gz WFWVJODQDCYZPW-QWRGUYRKSA-N 1 2 239.319 0.373 20 30 BCEDLO Cn1c[nH+]cc1CC(=O)N1CC[C@](C)(C#N)C1 ZINC000598416098 398031168 /nfs/dbraw/zinc/03/11/68/398031168.db2.gz ZZVNKTWSBHCMNR-GFCCVEGCSA-N 1 2 232.287 0.725 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CCCSCC#N ZINC000491766102 398065200 /nfs/dbraw/zinc/06/52/00/398065200.db2.gz GJKTVJOXYADUCT-NSHDSACASA-N 1 2 224.329 0.967 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CCCSCC#N ZINC000491766102 398065204 /nfs/dbraw/zinc/06/52/04/398065204.db2.gz GJKTVJOXYADUCT-NSHDSACASA-N 1 2 224.329 0.967 20 30 BCEDLO C=CCNC(=O)C[N@H+]1C[C@H](CC)OC[C@H]1C ZINC000649730962 398069128 /nfs/dbraw/zinc/06/91/28/398069128.db2.gz AJDHUVTWCSJYLM-MNOVXSKESA-N 1 2 226.320 0.788 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1C[C@H](CC)OC[C@H]1C ZINC000649730962 398069132 /nfs/dbraw/zinc/06/91/32/398069132.db2.gz AJDHUVTWCSJYLM-MNOVXSKESA-N 1 2 226.320 0.788 20 30 BCEDLO C#CCN(C)C(=O)[C@@H](C)Cc1c[nH+]c[nH]1 ZINC000491802887 398073023 /nfs/dbraw/zinc/07/30/23/398073023.db2.gz HOIUBXOEXXYRCR-VIFPVBQESA-N 1 2 205.261 0.680 20 30 BCEDLO C#CCN(C)C(=O)[C@@H](C)Cc1c[nH]c[nH+]1 ZINC000491802887 398073026 /nfs/dbraw/zinc/07/30/26/398073026.db2.gz HOIUBXOEXXYRCR-VIFPVBQESA-N 1 2 205.261 0.680 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CCOCC1CC1 ZINC000491707468 398058358 /nfs/dbraw/zinc/05/83/58/398058358.db2.gz OTMSYEXPSZVRAH-LBPRGKRZSA-N 1 2 209.289 0.747 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CCOCC1CC1 ZINC000491707468 398058361 /nfs/dbraw/zinc/05/83/61/398058361.db2.gz OTMSYEXPSZVRAH-LBPRGKRZSA-N 1 2 209.289 0.747 20 30 BCEDLO C=CC[N@@H+](CCC#N)CCCS(N)(=O)=O ZINC000292086394 398100062 /nfs/dbraw/zinc/10/00/62/398100062.db2.gz FAONUYCJRFQHRS-UHFFFAOYSA-N 1 2 231.321 0.067 20 30 BCEDLO C=CC[N@H+](CCC#N)CCCS(N)(=O)=O ZINC000292086394 398100064 /nfs/dbraw/zinc/10/00/64/398100064.db2.gz FAONUYCJRFQHRS-UHFFFAOYSA-N 1 2 231.321 0.067 20 30 BCEDLO C[C@H]1CC(F)(F)CC[N@@H+]1CC(=O)NCC#N ZINC000528766463 398125680 /nfs/dbraw/zinc/12/56/80/398125680.db2.gz LBHGYIVWPQGTKM-QMMMGPOBSA-N 1 2 231.246 0.746 20 30 BCEDLO C[C@H]1CC(F)(F)CC[N@H+]1CC(=O)NCC#N ZINC000528766463 398125683 /nfs/dbraw/zinc/12/56/83/398125683.db2.gz LBHGYIVWPQGTKM-QMMMGPOBSA-N 1 2 231.246 0.746 20 30 BCEDLO C[N@H+](Cc1ccc(C#N)o1)[C@@H]1CCNC1=O ZINC000335815281 410059854 /nfs/dbraw/zinc/05/98/54/410059854.db2.gz ZOSAILWNBASDSN-SNVBAGLBSA-N 1 2 219.244 0.472 20 30 BCEDLO C[N@@H+](Cc1ccc(C#N)o1)[C@@H]1CCNC1=O ZINC000335815281 410059862 /nfs/dbraw/zinc/05/98/62/410059862.db2.gz ZOSAILWNBASDSN-SNVBAGLBSA-N 1 2 219.244 0.472 20 30 BCEDLO C=CCC[C@H](O)C[N@@H+](C)CC(=O)OC ZINC000177699377 166303631 /nfs/dbraw/zinc/30/36/31/166303631.db2.gz RFCVFCIMVQQDRZ-VIFPVBQESA-N 1 2 201.266 0.418 20 30 BCEDLO C=CCC[C@H](O)C[N@H+](C)CC(=O)OC ZINC000177699377 166303632 /nfs/dbraw/zinc/30/36/32/166303632.db2.gz RFCVFCIMVQQDRZ-VIFPVBQESA-N 1 2 201.266 0.418 20 30 BCEDLO C=CCNC(=O)C(C)(C)[NH+]1CCOCC1 ZINC000278518430 166363988 /nfs/dbraw/zinc/36/39/88/166363988.db2.gz CGDSDVKRVDABOC-UHFFFAOYSA-N 1 2 212.293 0.399 20 30 BCEDLO C=CCNC(=O)CNc1cc[nH+]c(C)n1 ZINC000271918193 166370040 /nfs/dbraw/zinc/37/00/40/166370040.db2.gz CSGYWVKASAVCNW-UHFFFAOYSA-N 1 2 206.249 0.499 20 30 BCEDLO C=CCNC(=O)N[C@H](C)[C@H](C)[NH+]1CCOCC1 ZINC000105066524 166380924 /nfs/dbraw/zinc/38/09/24/166380924.db2.gz BNYMPLOVTDQWMH-MNOVXSKESA-N 1 2 241.335 0.581 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@@H+](C)CC(=O)NC(C)C ZINC000266033346 166382537 /nfs/dbraw/zinc/38/25/37/166382537.db2.gz WTXMCWTYQQFESV-SNVBAGLBSA-N 1 2 241.335 0.134 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@H+](C)CC(=O)NC(C)C ZINC000266033346 166382538 /nfs/dbraw/zinc/38/25/38/166382538.db2.gz WTXMCWTYQQFESV-SNVBAGLBSA-N 1 2 241.335 0.134 20 30 BCEDLO CC(C)[C@@H](C#N)NC(=O)CCn1cc[nH+]c1 ZINC000264748490 167340095 /nfs/dbraw/zinc/34/00/95/167340095.db2.gz KWEUNTJQQFLBCK-SNVBAGLBSA-N 1 2 220.276 0.938 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)NC1(C#N)CCCCC1 ZINC000192237451 411061706 /nfs/dbraw/zinc/06/17/06/411061706.db2.gz JKTPPZNWWABKLA-UHFFFAOYSA-N 1 2 233.315 0.894 20 30 BCEDLO C#CC[N@H+](C)CC(=O)NC1(C#N)CCCCC1 ZINC000192237451 411061712 /nfs/dbraw/zinc/06/17/12/411061712.db2.gz JKTPPZNWWABKLA-UHFFFAOYSA-N 1 2 233.315 0.894 20 30 BCEDLO CCOC(=O)[C@@H](C)[N@@H+]1CC[C@](O)(CC#N)C1 ZINC000592152432 411132409 /nfs/dbraw/zinc/13/24/09/411132409.db2.gz XOPMMYNEXXDFRM-MWLCHTKSSA-N 1 2 226.276 0.288 20 30 BCEDLO CCOC(=O)[C@@H](C)[N@H+]1CC[C@](O)(CC#N)C1 ZINC000592152432 411132410 /nfs/dbraw/zinc/13/24/10/411132410.db2.gz XOPMMYNEXXDFRM-MWLCHTKSSA-N 1 2 226.276 0.288 20 30 BCEDLO C=C[C@H](CO)NC(=O)[C@H]1CCCc2[nH+]c[nH]c21 ZINC000331124587 411163503 /nfs/dbraw/zinc/16/35/03/411163503.db2.gz CROIWIOOSXCPRN-BDAKNGLRSA-N 1 2 235.287 0.493 20 30 BCEDLO C=C[C@H](CO)NC(=O)[C@H]1CCCc2[nH]c[nH+]c21 ZINC000331124587 411163509 /nfs/dbraw/zinc/16/35/09/411163509.db2.gz CROIWIOOSXCPRN-BDAKNGLRSA-N 1 2 235.287 0.493 20 30 BCEDLO N#Cc1csc(C[N@H+]2C[C@H]3C[C@@]3(O)C2)n1 ZINC000603085146 411193303 /nfs/dbraw/zinc/19/33/03/411193303.db2.gz BYZVFRFBYGSHON-GMSGAONNSA-N 1 2 221.285 0.581 20 30 BCEDLO N#Cc1csc(C[N@@H+]2C[C@H]3C[C@@]3(O)C2)n1 ZINC000603085146 411193308 /nfs/dbraw/zinc/19/33/08/411193308.db2.gz BYZVFRFBYGSHON-GMSGAONNSA-N 1 2 221.285 0.581 20 30 BCEDLO CC#CC[C@@H](CO)Nc1nc[nH+]c(C)c1OC ZINC000656204282 411208428 /nfs/dbraw/zinc/20/84/28/411208428.db2.gz SSRLOCZXTHPYIS-JTQLQIEISA-N 1 2 235.287 0.980 20 30 BCEDLO C=CCNC(=O)NCC[N@H+]1C[C@@H](C)OC[C@@H]1C ZINC000656544410 411299525 /nfs/dbraw/zinc/29/95/25/411299525.db2.gz ZQVOPFGVLIZSCR-WDEREUQCSA-N 1 2 241.335 0.581 20 30 BCEDLO C=CCNC(=O)NCC[N@@H+]1C[C@@H](C)OC[C@@H]1C ZINC000656544410 411299528 /nfs/dbraw/zinc/29/95/28/411299528.db2.gz ZQVOPFGVLIZSCR-WDEREUQCSA-N 1 2 241.335 0.581 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1nnnn1C(C)(C)C ZINC000662168851 411371988 /nfs/dbraw/zinc/37/19/88/411371988.db2.gz XRZVEXJFZYQYMA-MRVPVSSYSA-N 1 2 225.296 0.065 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1nnc(CC)s1 ZINC000662168777 411372150 /nfs/dbraw/zinc/37/21/50/411372150.db2.gz UJXAXJCUZUOPQW-SSDOTTSWSA-N 1 2 213.306 0.737 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1nc(C2CC2)no1 ZINC000662168072 411372475 /nfs/dbraw/zinc/37/24/75/411372475.db2.gz XLOMJPYCTRGSKP-MRVPVSSYSA-N 1 2 209.249 0.584 20 30 BCEDLO C=CCCn1cc(C[N@@H+](C)[C@@H](C)CO)nn1 ZINC000653589266 411425938 /nfs/dbraw/zinc/42/59/38/411425938.db2.gz DVCZXZNZANZVGG-JTQLQIEISA-N 1 2 224.308 0.667 20 30 BCEDLO C=CCCn1cc(C[N@H+](C)[C@@H](C)CO)nn1 ZINC000653589266 411425940 /nfs/dbraw/zinc/42/59/40/411425940.db2.gz DVCZXZNZANZVGG-JTQLQIEISA-N 1 2 224.308 0.667 20 30 BCEDLO CC(C)[NH+]1CCN(S(=O)(=O)[C@H](C)C#N)CC1 ZINC000088476199 411447394 /nfs/dbraw/zinc/44/73/94/411447394.db2.gz DLPYRNUDSMVHGH-SNVBAGLBSA-N 1 2 245.348 0.254 20 30 BCEDLO C=CCNC(=O)N[C@H](C)c1[nH+]ccn1C ZINC000660205865 411553511 /nfs/dbraw/zinc/55/35/11/411553511.db2.gz JLYIGDNSFWSSIK-MRVPVSSYSA-N 1 2 208.265 0.966 20 30 BCEDLO C=CCN1CC[C@H](N(C)Cc2cn(C)c[nH+]2)C1=O ZINC000660463361 411588727 /nfs/dbraw/zinc/58/87/27/411588727.db2.gz BKKSINNRZMVCSC-LBPRGKRZSA-N 1 2 248.330 0.639 20 30 BCEDLO C=C(C)[C@@H](CO)[N@@H+]1CCn2cncc2C1 ZINC000660582667 411602938 /nfs/dbraw/zinc/60/29/38/411602938.db2.gz VKSQHJNDUIMUNC-LLVKDONJSA-N 1 2 207.277 0.636 20 30 BCEDLO C=C(C)[C@@H](CO)[N@H+]1CCn2cncc2C1 ZINC000660582667 411602940 /nfs/dbraw/zinc/60/29/40/411602940.db2.gz VKSQHJNDUIMUNC-LLVKDONJSA-N 1 2 207.277 0.636 20 30 BCEDLO C=C(C)[C@@H](CO)N1CCn2c[nH+]cc2C1 ZINC000660582667 411602941 /nfs/dbraw/zinc/60/29/41/411602941.db2.gz VKSQHJNDUIMUNC-LLVKDONJSA-N 1 2 207.277 0.636 20 30 BCEDLO COc1c(C)[nH+]cnc1NCCCC#N ZINC000594570764 411680078 /nfs/dbraw/zinc/68/00/78/411680078.db2.gz WFKPXTJNTLWJEL-UHFFFAOYSA-N 1 2 206.249 1.509 20 30 BCEDLO Cc1ccc(NC[C@H]2COCC[N@H+]2C)nc1C#N ZINC000599161339 411692167 /nfs/dbraw/zinc/69/21/67/411692167.db2.gz OXFFGTGKWKILOO-NSHDSACASA-N 1 2 246.314 1.004 20 30 BCEDLO Cc1ccc(NC[C@H]2COCC[N@@H+]2C)nc1C#N ZINC000599161339 411692171 /nfs/dbraw/zinc/69/21/71/411692171.db2.gz OXFFGTGKWKILOO-NSHDSACASA-N 1 2 246.314 1.004 20 30 BCEDLO Cc1ccc(NC[C@@H]2COCC[N@H+]2C)nc1C#N ZINC000599161338 411693014 /nfs/dbraw/zinc/69/30/14/411693014.db2.gz OXFFGTGKWKILOO-LLVKDONJSA-N 1 2 246.314 1.004 20 30 BCEDLO Cc1ccc(NC[C@@H]2COCC[N@@H+]2C)nc1C#N ZINC000599161338 411693019 /nfs/dbraw/zinc/69/30/19/411693019.db2.gz OXFFGTGKWKILOO-LLVKDONJSA-N 1 2 246.314 1.004 20 30 BCEDLO CC[C@H](CC#N)[NH2+]CC(=O)Nc1cc(C)on1 ZINC000584061729 411747844 /nfs/dbraw/zinc/74/78/44/411747844.db2.gz SXTCKQVRQBWXJM-SECBINFHSA-N 1 2 236.275 1.203 20 30 BCEDLO COc1cc[nH+]cc1CNc1cc(C#N)ncn1 ZINC000590061111 411764463 /nfs/dbraw/zinc/76/44/63/411764463.db2.gz XHKRMKKXNGQPNH-UHFFFAOYSA-N 1 2 241.254 1.364 20 30 BCEDLO CC[C@@H](CC#N)[NH2+]CC(=O)Nc1cc(C)on1 ZINC000584061730 411727075 /nfs/dbraw/zinc/72/70/75/411727075.db2.gz SXTCKQVRQBWXJM-VIFPVBQESA-N 1 2 236.275 1.203 20 30 BCEDLO C=CCOCC[N@@H+](C)Cc1cn(C)nn1 ZINC000661743289 411861758 /nfs/dbraw/zinc/86/17/58/411861758.db2.gz FSUPYKJFNWOBEF-UHFFFAOYSA-N 1 2 210.281 0.450 20 30 BCEDLO C=CCOCC[N@H+](C)Cc1cn(C)nn1 ZINC000661743289 411861762 /nfs/dbraw/zinc/86/17/62/411861762.db2.gz FSUPYKJFNWOBEF-UHFFFAOYSA-N 1 2 210.281 0.450 20 30 BCEDLO C=CCCNc1[nH+]cnc2c1OCCN2 ZINC000664226809 411889900 /nfs/dbraw/zinc/88/99/00/411889900.db2.gz RUAGJTXJRDSSMP-UHFFFAOYSA-N 1 2 206.249 0.381 20 30 BCEDLO C=CCCNc1nc[nH+]c2c1OCCN2 ZINC000664226809 411889902 /nfs/dbraw/zinc/88/99/02/411889902.db2.gz RUAGJTXJRDSSMP-UHFFFAOYSA-N 1 2 206.249 0.381 20 30 BCEDLO C[C@H](C#N)CNc1nc(N)[nH+]c2c1CCCC2 ZINC000591916817 411918467 /nfs/dbraw/zinc/91/84/67/411918467.db2.gz BIUPAULZBDEILS-MRVPVSSYSA-N 1 2 231.303 0.931 20 30 BCEDLO Cc1nc(N)c(CNC(=O)CC2(C#N)CC2)c[nH+]1 ZINC000592799033 411985377 /nfs/dbraw/zinc/98/53/77/411985377.db2.gz KECWNHGXIJEYMN-UHFFFAOYSA-N 1 2 245.286 0.677 20 30 BCEDLO C=C[C@H](CO)NC(=O)N[C@@H](C)c1[nH+]ccn1C ZINC000662090045 411985714 /nfs/dbraw/zinc/98/57/14/411985714.db2.gz BXPCNZVCWZPGSK-DTWKUNHWSA-N 1 2 238.291 0.327 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1nc(C(C)C)no1 ZINC000662163980 412014913 /nfs/dbraw/zinc/01/49/13/412014913.db2.gz RGPXBJDMGUFRTM-MRVPVSSYSA-N 1 2 211.265 0.830 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1nnnn1-c1ccccc1 ZINC000662163808 412015103 /nfs/dbraw/zinc/01/51/03/412015103.db2.gz LTAPPHAVPODCSV-SNVBAGLBSA-N 1 2 245.286 0.299 20 30 BCEDLO C=C[C@H](CO)[NH2+][C@H](C)c1nccc(N)n1 ZINC000662168661 412017782 /nfs/dbraw/zinc/01/77/82/412017782.db2.gz PKOSROZZTCZBAK-HTQZYQBOSA-N 1 2 208.265 0.256 20 30 BCEDLO C=C[C@@](C)(O)C(=O)N(C)Cc1[nH+]ccn1C ZINC000665473466 412331939 /nfs/dbraw/zinc/33/19/39/412331939.db2.gz DIZUMTQCZPRZCU-LLVKDONJSA-N 1 2 223.276 0.316 20 30 BCEDLO C=C[C@@H](O)C(=O)N1CC(C)(C)[C@H]1c1[nH+]ccn1C ZINC000663166052 412391587 /nfs/dbraw/zinc/39/15/87/412391587.db2.gz KTFZIVDGDIZNAK-NXEZZACHSA-N 1 2 249.314 0.877 20 30 BCEDLO Cn1cc[nH+]c1[C@H]1CN(C(=O)CC#N)CCN1C ZINC000408396113 173064130 /nfs/dbraw/zinc/06/41/30/173064130.db2.gz XHCXURWGRWROQI-SNVBAGLBSA-N 1 2 247.302 0.149 20 30 BCEDLO C[N@@H+]1CCO[C@@H](CNc2cc(C#N)ccn2)C1 ZINC000091670727 173103328 /nfs/dbraw/zinc/10/33/28/173103328.db2.gz LQYDXUKDFWXRJB-NSHDSACASA-N 1 2 232.287 0.696 20 30 BCEDLO C[N@H+]1CCO[C@@H](CNc2cc(C#N)ccn2)C1 ZINC000091670727 173103329 /nfs/dbraw/zinc/10/33/29/173103329.db2.gz LQYDXUKDFWXRJB-NSHDSACASA-N 1 2 232.287 0.696 20 30 BCEDLO CNC(=O)[C@H]1CCC[N@@H+]1Cc1ccc(C#N)o1 ZINC000092097871 173307199 /nfs/dbraw/zinc/30/71/99/173307199.db2.gz XOTDNKYYUHZALK-LLVKDONJSA-N 1 2 233.271 0.862 20 30 BCEDLO CNC(=O)[C@H]1CCC[N@H+]1Cc1ccc(C#N)o1 ZINC000092097871 173307200 /nfs/dbraw/zinc/30/72/00/173307200.db2.gz XOTDNKYYUHZALK-LLVKDONJSA-N 1 2 233.271 0.862 20 30 BCEDLO COCC1(O)C[NH+](Cc2cccc(C#N)c2)C1 ZINC000297425025 174113385 /nfs/dbraw/zinc/11/33/85/174113385.db2.gz NXBYBURPVSOWEA-UHFFFAOYSA-N 1 2 232.283 0.751 20 30 BCEDLO C=C[C@H](O)C(=O)NCCCCNc1cccc[nH+]1 ZINC000668298179 487633400 /nfs/dbraw/zinc/63/34/00/487633400.db2.gz PVSQPGGNELDIED-NSHDSACASA-N 1 2 249.314 0.937 20 30 BCEDLO N#C[C@H](NC(=O)C=Cc1c[nH]c[nH+]1)C1CC1 ZINC000492769324 226049057 /nfs/dbraw/zinc/04/90/57/226049057.db2.gz PQHVQGRMXIJKHU-FSIBCCDJSA-N 1 2 216.244 0.841 20 30 BCEDLO N#C[C@@H](NC(=O)C=Cc1c[nH]c[nH+]1)C1CC1 ZINC000492769327 226049115 /nfs/dbraw/zinc/04/91/15/226049115.db2.gz PQHVQGRMXIJKHU-UMBAGQNISA-N 1 2 216.244 0.841 20 30 BCEDLO N#C[C@H]1CSCCN1C(=O)/C=C/c1[nH]cc[nH+]1 ZINC000493436229 226216860 /nfs/dbraw/zinc/21/68/60/226216860.db2.gz STTDTUORUPDAGL-VWCDRPFISA-N 1 2 248.311 0.890 20 30 BCEDLO C[C@@H](C[NH+]1CCOCC1)Nc1cncc(C#N)n1 ZINC000401213939 226353847 /nfs/dbraw/zinc/35/38/47/226353847.db2.gz PKVNMZOJBNLCKS-JTQLQIEISA-N 1 2 247.302 0.481 20 30 BCEDLO Cc1cc(NC[C@H]2CNC(=O)C2)c(C#N)c[nH+]1 ZINC000399411520 267299682 /nfs/dbraw/zinc/29/96/82/267299682.db2.gz DRYWHYODCNXIOW-VIFPVBQESA-N 1 2 230.271 0.232 20 30 BCEDLO C=C[C@H]([NH2+]CCCC1(O)CCC1)C(=O)OC ZINC000591495700 487795453 /nfs/dbraw/zinc/79/54/53/487795453.db2.gz RVWCYRQPUJBWRV-JTQLQIEISA-N 1 2 227.304 0.999 20 30 BCEDLO COCC#CC[N@@H+]1CCO[C@H](C2CC2)C1 ZINC000681594354 487819954 /nfs/dbraw/zinc/81/99/54/487819954.db2.gz HQYCSABWHUHNHR-LBPRGKRZSA-N 1 2 209.289 0.747 20 30 BCEDLO COCC#CC[N@H+]1CCO[C@H](C2CC2)C1 ZINC000681594354 487819959 /nfs/dbraw/zinc/81/99/59/487819959.db2.gz HQYCSABWHUHNHR-LBPRGKRZSA-N 1 2 209.289 0.747 20 30 BCEDLO C[C@@H](Cc1c[nH+]c[nH]1)C(=O)N1CC(C#N)C1 ZINC000594365063 487840037 /nfs/dbraw/zinc/84/00/37/487840037.db2.gz SAKJVKKWFBVORC-QMMMGPOBSA-N 1 2 218.260 0.570 20 30 BCEDLO C[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CC(C#N)C1 ZINC000594365063 487840041 /nfs/dbraw/zinc/84/00/41/487840041.db2.gz SAKJVKKWFBVORC-QMMMGPOBSA-N 1 2 218.260 0.570 20 30 BCEDLO COCC#CC[N@@H+](CCF)CCOC ZINC000852481927 588684799 /nfs/dbraw/zinc/68/47/99/588684799.db2.gz VCHQSXRPJCSZRG-UHFFFAOYSA-N 1 2 203.257 0.554 20 30 BCEDLO COCC#CC[N@H+](CCF)CCOC ZINC000852481927 588684800 /nfs/dbraw/zinc/68/48/00/588684800.db2.gz VCHQSXRPJCSZRG-UHFFFAOYSA-N 1 2 203.257 0.554 20 30 BCEDLO CC[C@H]1C(=O)N(CC)CC[N@H+]1CC#CCOC ZINC000681709633 487844970 /nfs/dbraw/zinc/84/49/70/487844970.db2.gz LDXUJNAXIBTFSI-LBPRGKRZSA-N 1 2 238.331 0.579 20 30 BCEDLO CC[C@H]1C(=O)N(CC)CC[N@@H+]1CC#CCOC ZINC000681709633 487844974 /nfs/dbraw/zinc/84/49/74/487844974.db2.gz LDXUJNAXIBTFSI-LBPRGKRZSA-N 1 2 238.331 0.579 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1CC[C@H](O)[C@@H](F)C1 ZINC000934574533 631946052 /nfs/dbraw/zinc/94/60/52/631946052.db2.gz UBPSEQISDGPAOV-UTLUCORTSA-N 1 2 216.256 0.320 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1CC[C@H](O)[C@@H](F)C1 ZINC000934574533 631946060 /nfs/dbraw/zinc/94/60/60/631946060.db2.gz UBPSEQISDGPAOV-UTLUCORTSA-N 1 2 216.256 0.320 20 30 BCEDLO C[C@@H](C#N)CNC(=O)NCc1c[nH+]cn1C ZINC000558632082 322952750 /nfs/dbraw/zinc/95/27/50/322952750.db2.gz IXZJTCLGISYDFB-QMMMGPOBSA-N 1 2 221.264 0.379 20 30 BCEDLO C=C[C@@H](O)C(=O)N1CCC[C@H](n2cc[nH+]c2)C1 ZINC000668191574 487871920 /nfs/dbraw/zinc/87/19/20/487871920.db2.gz GBUKNGMEHMOLLR-WDEREUQCSA-N 1 2 235.287 0.594 20 30 BCEDLO C=C(C)[C@H](CO)[N@@H+]1CCO[C@H](C(=O)C2CC2)C1 ZINC000669933916 487938212 /nfs/dbraw/zinc/93/82/12/487938212.db2.gz AZQZAXOZKFMHNL-RYUDHWBXSA-N 1 2 239.315 0.603 20 30 BCEDLO C=C(C)[C@H](CO)[N@H+]1CCO[C@H](C(=O)C2CC2)C1 ZINC000669933916 487938216 /nfs/dbraw/zinc/93/82/16/487938216.db2.gz AZQZAXOZKFMHNL-RYUDHWBXSA-N 1 2 239.315 0.603 20 30 BCEDLO C#CC[N@@H+](C)[C@@H]1CCCC[C@H]1S(C)(=O)=O ZINC000246220179 323008398 /nfs/dbraw/zinc/00/83/98/323008398.db2.gz ZKHXTZIDJOXBPY-GHMZBOCLSA-N 1 2 229.345 0.907 20 30 BCEDLO C#CC[N@H+](C)[C@@H]1CCCC[C@H]1S(C)(=O)=O ZINC000246220179 323008399 /nfs/dbraw/zinc/00/83/99/323008399.db2.gz ZKHXTZIDJOXBPY-GHMZBOCLSA-N 1 2 229.345 0.907 20 30 BCEDLO C=CCNC(=O)NC(=O)C[NH2+][C@H](CC)CC#N ZINC000570525823 323062175 /nfs/dbraw/zinc/06/21/75/323062175.db2.gz UGGFUCASQZLMKL-SECBINFHSA-N 1 2 238.291 0.280 20 30 BCEDLO C=C(C)CS(=O)(=O)N(C)Cc1c[nH+]c[nH]1 ZINC000563435307 323125299 /nfs/dbraw/zinc/12/52/99/323125299.db2.gz IRONVUDCFFPAQW-UHFFFAOYSA-N 1 2 229.305 0.747 20 30 BCEDLO C=C(C)CS(=O)(=O)N(C)Cc1c[nH]c[nH+]1 ZINC000563435307 323125300 /nfs/dbraw/zinc/12/53/00/323125300.db2.gz IRONVUDCFFPAQW-UHFFFAOYSA-N 1 2 229.305 0.747 20 30 BCEDLO N#Cc1nccc(NCC[NH+]2CCOCC2)n1 ZINC000310285629 323129916 /nfs/dbraw/zinc/12/99/16/323129916.db2.gz QMGOEBPXQMRTRS-UHFFFAOYSA-N 1 2 233.275 0.092 20 30 BCEDLO C#CC[N@@H+](C)[C@@H](C)CS(=O)(=O)CC ZINC000113001947 323173106 /nfs/dbraw/zinc/17/31/06/323173106.db2.gz SVXLBWLVWOIMIA-VIFPVBQESA-N 1 2 203.307 0.375 20 30 BCEDLO C#CC[N@H+](C)[C@@H](C)CS(=O)(=O)CC ZINC000113001947 323173107 /nfs/dbraw/zinc/17/31/07/323173107.db2.gz SVXLBWLVWOIMIA-VIFPVBQESA-N 1 2 203.307 0.375 20 30 BCEDLO CC(=O)NCC[N@@H+](C)C[C@@H](C#N)CCC#N ZINC000519395900 323198510 /nfs/dbraw/zinc/19/85/10/323198510.db2.gz KGMAAJCURIMFGP-LLVKDONJSA-N 1 2 222.292 0.498 20 30 BCEDLO CC(=O)NCC[N@H+](C)C[C@@H](C#N)CCC#N ZINC000519395900 323198511 /nfs/dbraw/zinc/19/85/11/323198511.db2.gz KGMAAJCURIMFGP-LLVKDONJSA-N 1 2 222.292 0.498 20 30 BCEDLO C#CC[N@@H+](C[C@@H](C)OC)[C@@H]1CCS(=O)(=O)C1 ZINC000490933587 324155466 /nfs/dbraw/zinc/15/54/66/324155466.db2.gz FASSWNZZJNBLDD-GHMZBOCLSA-N 1 2 245.344 0.144 20 30 BCEDLO C#CC[N@H+](C[C@@H](C)OC)[C@@H]1CCS(=O)(=O)C1 ZINC000490933587 324155470 /nfs/dbraw/zinc/15/54/70/324155470.db2.gz FASSWNZZJNBLDD-GHMZBOCLSA-N 1 2 245.344 0.144 20 30 BCEDLO C[C@H](C#N)CNC(=O)N[C@@H](C)Cn1cc[nH+]c1 ZINC000541947348 325000110 /nfs/dbraw/zinc/00/01/10/325000110.db2.gz CSIQLXYIJLUNAG-ZJUUUORDSA-N 1 2 235.291 0.730 20 30 BCEDLO CC#CCCNC(=O)[C@H]1COCC[N@H+]1CC ZINC000542672105 325040897 /nfs/dbraw/zinc/04/08/97/325040897.db2.gz IJSFKJNWLWRFHS-LLVKDONJSA-N 1 2 224.304 0.237 20 30 BCEDLO CC#CCCNC(=O)[C@H]1COCC[N@@H+]1CC ZINC000542672105 325040900 /nfs/dbraw/zinc/04/09/00/325040900.db2.gz IJSFKJNWLWRFHS-LLVKDONJSA-N 1 2 224.304 0.237 20 30 BCEDLO C#CC[N@@H+](CCCC)[C@H]1CCS(=O)(=O)C1 ZINC000071015839 325050303 /nfs/dbraw/zinc/05/03/03/325050303.db2.gz YRRDNARORWFHKN-NSHDSACASA-N 1 2 229.345 0.909 20 30 BCEDLO C#CC[N@H+](CCCC)[C@H]1CCS(=O)(=O)C1 ZINC000071015839 325050308 /nfs/dbraw/zinc/05/03/08/325050308.db2.gz YRRDNARORWFHKN-NSHDSACASA-N 1 2 229.345 0.909 20 30 BCEDLO C#CC[NH+](CC#C)CC(=O)N[C@@H](C)C(C)C ZINC000076185378 325335457 /nfs/dbraw/zinc/33/54/57/325335457.db2.gz BKCPNMXSSNRHKB-LBPRGKRZSA-N 1 2 220.316 0.716 20 30 BCEDLO CC(C)(C(=O)N1CCO[C@H](C#N)C1)c1c[nH+]c[nH]1 ZINC000547757659 325392786 /nfs/dbraw/zinc/39/27/86/325392786.db2.gz KJZQUUDMIBEEDT-SECBINFHSA-N 1 2 248.286 0.438 20 30 BCEDLO C[C@H](C#N)CNC(=O)N[C@H]1CCn2cc[nH+]c2C1 ZINC000548001741 325420071 /nfs/dbraw/zinc/42/00/71/325420071.db2.gz YDSFWOIKSUKJMO-ZJUUUORDSA-N 1 2 247.302 0.657 20 30 BCEDLO N#CCCC[N@H+]1CCc2cnc(N)nc2C1 ZINC000598947889 487968021 /nfs/dbraw/zinc/96/80/21/487968021.db2.gz DOOPMFDPRUFOGR-UHFFFAOYSA-N 1 2 217.276 0.721 20 30 BCEDLO N#CCCC[N@@H+]1CCc2cnc(N)nc2C1 ZINC000598947889 487968030 /nfs/dbraw/zinc/96/80/30/487968030.db2.gz DOOPMFDPRUFOGR-UHFFFAOYSA-N 1 2 217.276 0.721 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@@H+](C)C[C@@H](C)C#N ZINC000042324458 487967645 /nfs/dbraw/zinc/96/76/45/487967645.db2.gz RKMSUCFZWSAAMP-UWVGGRQHSA-N 1 2 209.293 0.769 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@H+](C)C[C@@H](C)C#N ZINC000042324458 487967648 /nfs/dbraw/zinc/96/76/48/487967648.db2.gz RKMSUCFZWSAAMP-UWVGGRQHSA-N 1 2 209.293 0.769 20 30 BCEDLO CN(CCC#N)C(=O)C(C)(C)[NH+]1CCOCC1 ZINC000548411896 325454447 /nfs/dbraw/zinc/45/44/47/325454447.db2.gz MUFPWUSZIFJOBH-UHFFFAOYSA-N 1 2 239.319 0.469 20 30 BCEDLO CCn1cc[nH+]c1/C=C/C(=O)N[C@@H](C)C#N ZINC000136686160 325465593 /nfs/dbraw/zinc/46/55/93/325465593.db2.gz LNJXXYDMCYEYAA-MOVJSRMASA-N 1 2 218.260 0.944 20 30 BCEDLO CC[N@H+](CCC#N)CCN1CCNC1=O ZINC000042454479 487969743 /nfs/dbraw/zinc/96/97/43/487969743.db2.gz OWJSUMGMITWTPF-UHFFFAOYSA-N 1 2 210.281 0.247 20 30 BCEDLO CC[N@@H+](CCC#N)CCN1CCNC1=O ZINC000042454479 487969746 /nfs/dbraw/zinc/96/97/46/487969746.db2.gz OWJSUMGMITWTPF-UHFFFAOYSA-N 1 2 210.281 0.247 20 30 BCEDLO C[C@@H](C(=O)Nc1nc(C#N)c(C#N)[nH]1)[C@H](C)[NH3+] ZINC000564942945 325830734 /nfs/dbraw/zinc/83/07/34/325830734.db2.gz REFJOVGHCLJORB-RITPCOANSA-N 1 2 232.247 0.075 20 30 BCEDLO Cc1cc(C(=O)N[C@@](C)(C#N)C[NH+](C)C)n(C)n1 ZINC000565050576 325851595 /nfs/dbraw/zinc/85/15/95/325851595.db2.gz GKQCOMNLAITYHD-LBPRGKRZSA-N 1 2 249.318 0.302 20 30 BCEDLO CN(C)c1[nH+]cc(CNCC2(C#N)CC2)n1C ZINC000566137930 326001745 /nfs/dbraw/zinc/00/17/45/326001745.db2.gz XECPLNUXVTYZRC-UHFFFAOYSA-N 1 2 233.319 0.879 20 30 BCEDLO CN(C)c1ncc(C[NH2+]CC2(C#N)CC2)n1C ZINC000566137930 326001747 /nfs/dbraw/zinc/00/17/47/326001747.db2.gz XECPLNUXVTYZRC-UHFFFAOYSA-N 1 2 233.319 0.879 20 30 BCEDLO CC[C@@H](CC#N)[NH2+]CC(=O)NC1CCOCC1 ZINC000566429008 326045491 /nfs/dbraw/zinc/04/54/91/326045491.db2.gz NZXIBZBKFYIDPC-JTQLQIEISA-N 1 2 239.319 0.563 20 30 BCEDLO CC[C@@H](C)C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000567324340 326160875 /nfs/dbraw/zinc/16/08/75/326160875.db2.gz LKGHHLPNVBTMJA-KOLCDFICSA-N 1 2 211.309 0.993 20 30 BCEDLO C[C@@H](CC(=O)N1CCO[C@H](C#N)C1)n1cc[nH+]c1 ZINC000567357813 326173700 /nfs/dbraw/zinc/17/37/00/326173700.db2.gz ZQDARIWGKQTTFS-WDEREUQCSA-N 1 2 248.286 0.585 20 30 BCEDLO N#Cc1cncc(N2CCn3c[nH+]cc3C2)n1 ZINC000567747105 326254630 /nfs/dbraw/zinc/25/46/30/326254630.db2.gz WQAZZQZVIOQFTD-UHFFFAOYSA-N 1 2 226.243 0.565 20 30 BCEDLO Cc1cnn(CC(=O)N[C@](C)(C#N)C[NH+](C)C)c1 ZINC000567995937 326294051 /nfs/dbraw/zinc/29/40/51/326294051.db2.gz ZIDFVYOUSATLAR-GFCCVEGCSA-N 1 2 249.318 0.152 20 30 BCEDLO CC[C@@H](CC#N)[NH2+]CC(=O)NC1(C#N)CCC1 ZINC000568182565 326322147 /nfs/dbraw/zinc/32/21/47/326322147.db2.gz UDBIASJYQWXVHL-JTQLQIEISA-N 1 2 234.303 0.831 20 30 BCEDLO Cc1cc(N[C@H]2CC[S@@](=O)C2)c(C#N)c[nH+]1 ZINC000569096708 326389455 /nfs/dbraw/zinc/38/94/55/326389455.db2.gz MHSVMCAAXWVCGQ-MGPLVRAMSA-N 1 2 235.312 0.617 20 30 BCEDLO CCC#C[C@@H](C)[NH+]1CCN(C(=O)NC)CC1 ZINC000682539996 487980760 /nfs/dbraw/zinc/98/07/60/487980760.db2.gz JYBBGVHHQXRWMS-LLVKDONJSA-N 1 2 223.320 0.745 20 30 BCEDLO CCN1CCC[N@H+](CC#CCOC)CC1=O ZINC000682536806 487981018 /nfs/dbraw/zinc/98/10/18/487981018.db2.gz WXPDLOOLHVXBOI-UHFFFAOYSA-N 1 2 224.304 0.190 20 30 BCEDLO CCN1CCC[N@@H+](CC#CCOC)CC1=O ZINC000682536806 487981019 /nfs/dbraw/zinc/98/10/19/487981019.db2.gz WXPDLOOLHVXBOI-UHFFFAOYSA-N 1 2 224.304 0.190 20 30 BCEDLO C=CCOCC[N@@H+]1CC(=O)N(C)[C@@H](C)C1 ZINC000294081682 488020228 /nfs/dbraw/zinc/02/02/28/488020228.db2.gz LHZROMFJHCIRHR-JTQLQIEISA-N 1 2 212.293 0.352 20 30 BCEDLO C=CCOCC[N@H+]1CC(=O)N(C)[C@@H](C)C1 ZINC000294081682 488020231 /nfs/dbraw/zinc/02/02/31/488020231.db2.gz LHZROMFJHCIRHR-JTQLQIEISA-N 1 2 212.293 0.352 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)C=Cc1c[nH]c[nH+]1 ZINC000491068851 488030078 /nfs/dbraw/zinc/03/00/78/488030078.db2.gz RYWKJRIRCNMKBF-SSJHQANKSA-N 1 2 203.245 0.903 20 30 BCEDLO CCC#C[C@@H](C)[NH+]1CCN(S(C)(=O)=O)CC1 ZINC000677477900 488047093 /nfs/dbraw/zinc/04/70/93/488047093.db2.gz DCWSGGDDLXMHOV-LLVKDONJSA-N 1 2 244.360 0.366 20 30 BCEDLO Cc1[nH+]c[nH]c1CNC(=O)c1cnn(C)c1 ZINC000331014103 488075939 /nfs/dbraw/zinc/07/59/39/488075939.db2.gz GEYKMADIRHODPQ-UHFFFAOYSA-N 1 2 219.248 0.956 20 30 BCEDLO COCC#CC[N@@H+]1CC(=O)N[C@H]2CCCC[C@H]21 ZINC000677820558 487519925 /nfs/dbraw/zinc/51/99/25/487519925.db2.gz QLGHEMUYEDNXKT-NWDGAFQWSA-N 1 2 236.315 0.379 20 30 BCEDLO COCC#CC[N@H+]1CC(=O)N[C@H]2CCCC[C@H]21 ZINC000677820558 487519928 /nfs/dbraw/zinc/51/99/28/487519928.db2.gz QLGHEMUYEDNXKT-NWDGAFQWSA-N 1 2 236.315 0.379 20 30 BCEDLO C=C[C@@](C)(O)C(=O)N1CC[NH+](C2CC2)CC1 ZINC000667360149 487985738 /nfs/dbraw/zinc/98/57/38/487985738.db2.gz ZVVJICCIONVTOI-GFCCVEGCSA-N 1 2 224.304 0.230 20 30 BCEDLO COCC#CC[N@@H+]1CCOC[C@@H]1C1CC1 ZINC000677819692 488136098 /nfs/dbraw/zinc/13/60/98/488136098.db2.gz LAWCQQFTSRMMFI-GFCCVEGCSA-N 1 2 209.289 0.747 20 30 BCEDLO COCC#CC[N@H+]1CCOC[C@@H]1C1CC1 ZINC000677819692 488136100 /nfs/dbraw/zinc/13/61/00/488136100.db2.gz LAWCQQFTSRMMFI-GFCCVEGCSA-N 1 2 209.289 0.747 20 30 BCEDLO OCC#CCNc1cc(-n2cc[nH+]c2)ncn1 ZINC000685919947 488152694 /nfs/dbraw/zinc/15/26/94/488152694.db2.gz CSKAIKDZHBRJGE-UHFFFAOYSA-N 1 2 229.243 0.070 20 30 BCEDLO COCC#CC[N@@H+]1CCC[C@H]1c1nncn1C ZINC000678087463 488194851 /nfs/dbraw/zinc/19/48/51/488194851.db2.gz SVDZHRMVLKODJV-NSHDSACASA-N 1 2 234.303 0.602 20 30 BCEDLO COCC#CC[N@H+]1CCC[C@H]1c1nncn1C ZINC000678087463 488194854 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/nfs/dbraw/zinc/87/32/80/534873280.db2.gz WGUOPXJYJBBCEC-UHFFFAOYSA-N 1 2 225.296 0.235 20 30 BCEDLO C=CCOCCC[N@H+](C)Cc1nnnn1C ZINC000348059444 534873282 /nfs/dbraw/zinc/87/32/82/534873282.db2.gz WGUOPXJYJBBCEC-UHFFFAOYSA-N 1 2 225.296 0.235 20 30 BCEDLO C=CCOCCC[NH2+][C@]1(C(=O)OC)CCOC1 ZINC000348024801 534876261 /nfs/dbraw/zinc/87/62/61/534876261.db2.gz ARGVAJMNEMAIMD-GFCCVEGCSA-N 1 2 243.303 0.501 20 30 BCEDLO CC#CCCNC(=O)C=Cc1c[nH]c[nH+]1 ZINC000492857335 526312281 /nfs/dbraw/zinc/31/22/81/526312281.db2.gz DJWVPSWCMFQLTJ-WAYWQWQTSA-N 1 2 203.245 0.953 20 30 BCEDLO CC#CC[N@@H+]1CCN(CC)C(=O)[C@H]1CC ZINC000495211008 526364784 /nfs/dbraw/zinc/36/47/84/526364784.db2.gz LTCZHGIUVRNPTK-LLVKDONJSA-N 1 2 208.305 0.952 20 30 BCEDLO CC#CC[N@H+]1CCN(CC)C(=O)[C@H]1CC ZINC000495211008 526364789 /nfs/dbraw/zinc/36/47/89/526364789.db2.gz LTCZHGIUVRNPTK-LLVKDONJSA-N 1 2 208.305 0.952 20 30 BCEDLO C#CC[N@@H+](CC(=O)NC1(C#N)CCC1)C1CC1 ZINC000491221665 526883238 /nfs/dbraw/zinc/88/32/38/526883238.db2.gz YSKYQJDTYASBMC-UHFFFAOYSA-N 1 2 231.299 0.646 20 30 BCEDLO C#CC[N@H+](CC(=O)NC1(C#N)CCC1)C1CC1 ZINC000491221665 526883247 /nfs/dbraw/zinc/88/32/47/526883247.db2.gz YSKYQJDTYASBMC-UHFFFAOYSA-N 1 2 231.299 0.646 20 30 BCEDLO C#CC[N@@H+](CC)CC1(CS(C)(=O)=O)CC1 ZINC000490877155 526896735 /nfs/dbraw/zinc/89/67/35/526896735.db2.gz WYOQPSAKSZICNP-UHFFFAOYSA-N 1 2 229.345 0.766 20 30 BCEDLO C#CC[N@H+](CC)CC1(CS(C)(=O)=O)CC1 ZINC000490877155 526896741 /nfs/dbraw/zinc/89/67/41/526896741.db2.gz WYOQPSAKSZICNP-UHFFFAOYSA-N 1 2 229.345 0.766 20 30 BCEDLO C#CC[N@@H+](CCO)Cc1cnn(CC)c1 ZINC000491679073 526900846 /nfs/dbraw/zinc/90/08/46/526900846.db2.gz WGHHVAXRAHVFFL-UHFFFAOYSA-N 1 2 207.277 0.331 20 30 BCEDLO C#CC[N@H+](CCO)Cc1cnn(CC)c1 ZINC000491679073 526900849 /nfs/dbraw/zinc/90/08/49/526900849.db2.gz WGHHVAXRAHVFFL-UHFFFAOYSA-N 1 2 207.277 0.331 20 30 BCEDLO C=CC[C@H](CO)NC(=O)/C=C/c1[nH+]ccn1CC ZINC000492595846 527191915 /nfs/dbraw/zinc/19/19/15/527191915.db2.gz ONVJCTJJAONHKT-XUIVZRPNSA-N 1 2 249.314 0.969 20 30 BCEDLO C#C[C@@H](CC)NC(=O)C(C)(C)[NH+]1CCOCC1 ZINC000491047051 527230504 /nfs/dbraw/zinc/23/05/04/527230504.db2.gz SRQPNERFLNVLNC-NSHDSACASA-N 1 2 238.331 0.625 20 30 BCEDLO C#C[C@H](CC)NC(=O)[C@@H]1CCc2c[nH+]cn2C1 ZINC000491712325 527358140 /nfs/dbraw/zinc/35/81/40/527358140.db2.gz WXIRCAMMFQMBGK-GHMZBOCLSA-N 1 2 231.299 0.974 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CCc1ccccn1 ZINC000491743190 527428760 /nfs/dbraw/zinc/42/87/60/527428760.db2.gz MJZUHSOVENLKPS-ZDUSSCGKSA-N 1 2 216.284 0.958 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CCc1ccccn1 ZINC000491743190 527428762 /nfs/dbraw/zinc/42/87/62/527428762.db2.gz MJZUHSOVENLKPS-ZDUSSCGKSA-N 1 2 216.284 0.958 20 30 BCEDLO CC1(C(=O)NCC[NH+]2CCOCC2)COC1 ZINC000329320821 535266980 /nfs/dbraw/zinc/26/69/80/535266980.db2.gz UGNDUBFJUYLORX-UHFFFAOYSA-N 1 2 228.292 0.312 20 30 BCEDLO CN(CCC#N)C(=O)[C@@H]1CCc2[nH+]ccn2C1 ZINC000372316278 536297282 /nfs/dbraw/zinc/29/72/82/536297282.db2.gz QIZHEBIAIQDVJE-SNVBAGLBSA-N 1 2 232.287 0.818 20 30 BCEDLO COC[C@](C)(C#N)NC(=O)CCn1cc[nH+]c1 ZINC000339973535 536613954 /nfs/dbraw/zinc/61/39/54/536613954.db2.gz MBIHLFFMBXVQMD-NSHDSACASA-N 1 2 236.275 0.318 20 30 BCEDLO C=CCCONC(=O)CCc1c[nH+]cn1C ZINC000856033966 583113805 /nfs/dbraw/zinc/11/38/05/583113805.db2.gz XYOWJNDBLVISPS-UHFFFAOYSA-N 1 2 223.276 0.977 20 30 BCEDLO N#CC1(CNc2cc[nH+]cc2CO)CC1 ZINC000893651621 583187325 /nfs/dbraw/zinc/18/73/25/583187325.db2.gz KNZBUQWXIJZOFV-UHFFFAOYSA-N 1 2 203.245 0.711 20 30 BCEDLO C=CCNC(=S)NN=Cc1c[nH+]c(C)n1C ZINC000853263908 588730041 /nfs/dbraw/zinc/73/00/41/588730041.db2.gz HMYUYBQOQROOKG-UHFFFAOYSA-N 1 2 237.332 0.713 20 30 BCEDLO C[NH+]1CCN(N=C2CCC[S@](=O)CC2)CC1 ZINC000853256608 588729748 /nfs/dbraw/zinc/72/97/48/588729748.db2.gz VPAWWAMPHPQEPN-INIZCTEOSA-N 1 2 243.376 0.522 20 30 BCEDLO C[C@H](C#N)CNN=Cc1c[nH+]c2n1CCC2 ZINC000853324130 588732873 /nfs/dbraw/zinc/73/28/73/588732873.db2.gz VQNMQPSXVOABJU-SECBINFHSA-N 1 2 217.276 0.912 20 30 BCEDLO C(=NN[C@H]1CCOC1)c1c[nH+]c2n1CCC2 ZINC000853341368 588735336 /nfs/dbraw/zinc/73/53/36/588735336.db2.gz RMAUQJZPXKKBQG-VIFPVBQESA-N 1 2 220.276 0.542 20 30 BCEDLO Cc1[nH+]cc(C=NNCC(C)(C)CO)n1C ZINC000853342622 588735649 /nfs/dbraw/zinc/73/56/49/588735649.db2.gz JQPUPCGORKTJAQ-UHFFFAOYSA-N 1 2 224.308 0.671 20 30 BCEDLO CCn1ncn(N=Cc2c[nH+]c3n2CCC3)c1=O ZINC000853348367 588736483 /nfs/dbraw/zinc/73/64/83/588736483.db2.gz BXTKRPYDPDPABZ-UHFFFAOYSA-N 1 2 246.274 0.090 20 30 BCEDLO Cc1[nH+]cc(C=NN2CCC[C@@H]2CO)n1C ZINC000853357768 588737613 /nfs/dbraw/zinc/73/76/13/588737613.db2.gz LAIFCWOKPQIRSV-SNVBAGLBSA-N 1 2 222.292 0.519 20 30 BCEDLO OC[C@@H]1CCCN1N=Cc1c[nH+]c2n1CCC2 ZINC000853357320 588737641 /nfs/dbraw/zinc/73/76/41/588737641.db2.gz DYQUEUJEWOAKAI-JTQLQIEISA-N 1 2 234.303 0.620 20 30 BCEDLO Cc1nnc(N=NC(C)c2c[nH]c[nH+]2)n1C ZINC000853431277 588741840 /nfs/dbraw/zinc/74/18/40/588741840.db2.gz UHSIXKUZWWPLDB-UHFFFAOYSA-N 1 2 219.252 0.683 20 30 BCEDLO Cc1nnc(N=NC(C)c2c[nH+]c[nH]2)n1C ZINC000853431277 588741841 /nfs/dbraw/zinc/74/18/41/588741841.db2.gz UHSIXKUZWWPLDB-UHFFFAOYSA-N 1 2 219.252 0.683 20 30 BCEDLO C=CCCNC(=O)NCC[N@@H+]1CCO[C@H](C)C1 ZINC000853606373 588750502 /nfs/dbraw/zinc/75/05/02/588750502.db2.gz PZQRGCROKAJNSQ-LLVKDONJSA-N 1 2 241.335 0.582 20 30 BCEDLO C=CCCNC(=O)NCC[N@H+]1CCO[C@H](C)C1 ZINC000853606373 588750503 /nfs/dbraw/zinc/75/05/03/588750503.db2.gz PZQRGCROKAJNSQ-LLVKDONJSA-N 1 2 241.335 0.582 20 30 BCEDLO C#C[C@H](CO)Nc1cc[nH+]c(C2CC2)n1 ZINC000853659958 588753352 /nfs/dbraw/zinc/75/33/52/588753352.db2.gz OZMVVTYSVGKEJU-SECBINFHSA-N 1 2 203.245 0.760 20 30 BCEDLO C#CC[C@@H](CO)NC(=O)C[C@H](C)n1cc[nH+]c1 ZINC000854550113 588793365 /nfs/dbraw/zinc/79/33/65/588793365.db2.gz OUMCVMYKDQQSIQ-QWRGUYRKSA-N 1 2 235.287 0.335 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NCc1ocnc1C ZINC000854585912 588795884 /nfs/dbraw/zinc/79/58/84/588795884.db2.gz JGZRFCWYSLLZDR-NSHDSACASA-N 1 2 247.298 0.697 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NCc1ocnc1C ZINC000854585912 588795885 /nfs/dbraw/zinc/79/58/85/588795885.db2.gz JGZRFCWYSLLZDR-NSHDSACASA-N 1 2 247.298 0.697 20 30 BCEDLO CC#CC(=O)N[C@@H](c1[nH+]ccn1C)C(C)(C)CO ZINC000855113389 588822433 /nfs/dbraw/zinc/82/24/33/588822433.db2.gz SUUSWOORUUYXIW-NSHDSACASA-N 1 2 249.314 0.619 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)c2cn(C)nc2C)CC1 ZINC000113185505 588826551 /nfs/dbraw/zinc/82/65/51/588826551.db2.gz FINBXLPITIJNOB-UHFFFAOYSA-N 1 2 246.314 0.120 20 30 BCEDLO C#CCCOC(=O)N[C@@H](C)[C@@H]1C[N@H+](C)CCO1 ZINC000859073317 582481092 /nfs/dbraw/zinc/48/10/92/582481092.db2.gz VVSNRXTUXIEXHT-QWRGUYRKSA-N 1 2 240.303 0.455 20 30 BCEDLO C#CCCOC(=O)N[C@@H](C)[C@@H]1C[N@@H+](C)CCO1 ZINC000859073317 582481094 /nfs/dbraw/zinc/48/10/94/582481094.db2.gz VVSNRXTUXIEXHT-QWRGUYRKSA-N 1 2 240.303 0.455 20 30 BCEDLO C=CCCONC(=O)[C@@H](C)C[NH+]1CCOCC1 ZINC000856034607 588857698 /nfs/dbraw/zinc/85/76/98/588857698.db2.gz QMHUXVXOANEUDJ-NSHDSACASA-N 1 2 242.319 0.579 20 30 BCEDLO C#CCO[C@H](C)C(=O)N[C@H](C)c1[nH+]ccn1C ZINC000856282660 588867177 /nfs/dbraw/zinc/86/71/77/588867177.db2.gz YJGIMPIQWYLBOR-NXEZZACHSA-N 1 2 235.287 0.636 20 30 BCEDLO C#C[C@H]([NH2+]Cc1cnon1)[C@H]1CCCO1 ZINC000851950041 582983639 /nfs/dbraw/zinc/98/36/39/582983639.db2.gz LODJJCYXUJKDSB-VHSXEESVSA-N 1 2 207.233 0.340 20 30 BCEDLO C#CCCN(CCOC)C(=O)Cc1[nH]cc[nH+]1 ZINC000856391583 588871137 /nfs/dbraw/zinc/87/11/37/588871137.db2.gz NBNUFRGENXGFKE-UHFFFAOYSA-N 1 2 235.287 0.451 20 30 BCEDLO C#C[C@H](C)[N@H+](C)Cc1c2c(nn1C)CCOC2 ZINC000894060560 583292455 /nfs/dbraw/zinc/29/24/55/583292455.db2.gz UZVIXYPMKIELDZ-JTQLQIEISA-N 1 2 233.315 0.946 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)Cc1c2c(nn1C)CCOC2 ZINC000894060560 583292458 /nfs/dbraw/zinc/29/24/58/583292458.db2.gz UZVIXYPMKIELDZ-JTQLQIEISA-N 1 2 233.315 0.946 20 30 BCEDLO C[C@@H]1CC(NC(=O)C(C)(C)c2c[nH]c[nH+]2)=NO1 ZINC000857165273 588891239 /nfs/dbraw/zinc/89/12/39/588891239.db2.gz BDGXLVQAHZHMGW-SSDOTTSWSA-N 1 2 236.275 0.926 20 30 BCEDLO C[C@H]1C(=O)N(N=Cc2ccc(N)[nH+]c2)C(=O)N1C ZINC000857216426 588894377 /nfs/dbraw/zinc/89/43/77/588894377.db2.gz SBCAWQCNZHXRQK-ZETCQYMHSA-N 1 2 247.258 0.280 20 30 BCEDLO C=C[C@@H](O)C(=O)OCc1cc(OC)cc(C)[nH+]1 ZINC000814548017 583358112 /nfs/dbraw/zinc/35/81/12/583358112.db2.gz LOVIVEKNLGXALN-LLVKDONJSA-N 1 2 237.255 0.989 20 30 BCEDLO C#CCC[N@@H+](CCOC)CN1CCC1=O ZINC000857238040 588901050 /nfs/dbraw/zinc/90/10/50/588901050.db2.gz ALKYHSJOAQVZMC-UHFFFAOYSA-N 1 2 210.277 0.148 20 30 BCEDLO C#CCC[N@H+](CCOC)CN1CCC1=O ZINC000857238040 588901051 /nfs/dbraw/zinc/90/10/51/588901051.db2.gz ALKYHSJOAQVZMC-UHFFFAOYSA-N 1 2 210.277 0.148 20 30 BCEDLO COCCO[NH+]=C1CCCc2nc(N)ncc21 ZINC000814865167 583382269 /nfs/dbraw/zinc/38/22/69/583382269.db2.gz QUDZRLJIIWMMOZ-UHFFFAOYSA-N 1 2 236.275 0.762 20 30 BCEDLO CCn1cc[nH+]c1[C@H](C)NC(=O)C=NOC ZINC000857279578 588902380 /nfs/dbraw/zinc/90/23/80/588902380.db2.gz ARVKGUDCYKMKEU-QMMMGPOBSA-N 1 2 224.264 0.712 20 30 BCEDLO C[C@H](O)c1cccc(N2CC[C@@](O)(CC#N)C2)[nH+]1 ZINC000894350352 583432898 /nfs/dbraw/zinc/43/28/98/583432898.db2.gz PFSGWFOLOHWYBP-GWCFXTLKSA-N 1 2 247.298 0.990 20 30 BCEDLO Cn1c[nH+]c(CNC(=O)NCC2(C#N)CC2)c1 ZINC000894569183 583485385 /nfs/dbraw/zinc/48/53/85/583485385.db2.gz SWAOLWMZSWKZDI-UHFFFAOYSA-N 1 2 233.275 0.523 20 30 BCEDLO C#CC[C@@H](NCc1c[nH+]c[nH]1)C(=O)OC ZINC000894986493 583565182 /nfs/dbraw/zinc/56/51/82/583565182.db2.gz PTANMTLJHNGYEU-SECBINFHSA-N 1 2 207.233 0.064 20 30 BCEDLO C#CC[C@@H](NCc1c[nH]c[nH+]1)C(=O)OC ZINC000894986493 583565183 /nfs/dbraw/zinc/56/51/83/583565183.db2.gz PTANMTLJHNGYEU-SECBINFHSA-N 1 2 207.233 0.064 20 30 BCEDLO N#CCC(=O)N1CC[NH+](CC2(F)CC2)CC1 ZINC000895065722 583577814 /nfs/dbraw/zinc/57/78/14/583577814.db2.gz INOJCZUSEPYAQQ-UHFFFAOYSA-N 1 2 225.267 0.546 20 30 BCEDLO Cc1c[nH]c(CN2CCN(C(=O)CC#N)CC2)[nH+]1 ZINC000895067189 583578435 /nfs/dbraw/zinc/57/84/35/583578435.db2.gz QJLHHXOMXQMZRP-UHFFFAOYSA-N 1 2 247.302 0.276 20 30 BCEDLO Cc1[nH]c(CN[C@H]2CCCN(O)C2=O)[nH+]c1C ZINC000895157268 583608015 /nfs/dbraw/zinc/60/80/15/583608015.db2.gz OLLQGNHLIXAJAO-VIFPVBQESA-N 1 2 238.291 0.496 20 30 BCEDLO Cc1nc(C[NH2+][C@H]2CCCN(O)C2=O)[nH]c1C ZINC000895157268 583608016 /nfs/dbraw/zinc/60/80/16/583608016.db2.gz OLLQGNHLIXAJAO-VIFPVBQESA-N 1 2 238.291 0.496 20 30 BCEDLO Cc1cn[nH]c1C[NH2+][C@@H]1CCCN(O)C1=O ZINC000895159307 583609012 /nfs/dbraw/zinc/60/90/12/583609012.db2.gz DOJUCCKOCUZGMX-MRVPVSSYSA-N 1 2 224.264 0.188 20 30 BCEDLO Cc1c[nH]nc1C[NH2+][C@@H]1CCCN(O)C1=O ZINC000895159307 583609014 /nfs/dbraw/zinc/60/90/14/583609014.db2.gz DOJUCCKOCUZGMX-MRVPVSSYSA-N 1 2 224.264 0.188 20 30 BCEDLO CCONC(=O)C[NH2+][C@@H](C)CC(C)(C)C#N ZINC000895175749 583615367 /nfs/dbraw/zinc/61/53/67/583615367.db2.gz NBDOHBNFVZETPD-VIFPVBQESA-N 1 2 227.308 0.972 20 30 BCEDLO COc1ccnc(N=NCc2[nH+]ccn2C)n1 ZINC000727256090 583625547 /nfs/dbraw/zinc/62/55/47/583625547.db2.gz SKUXBWMZQIUGFS-UHFFFAOYSA-N 1 2 232.247 0.665 20 30 BCEDLO COC(=O)[C@H]1[C@@H](C[NH+]2CC(CC#N)C2)C1(F)F ZINC000895253802 583633557 /nfs/dbraw/zinc/63/35/57/583633557.db2.gz KORXNMUGHJBDFM-RKDXNWHRSA-N 1 2 244.241 0.886 20 30 BCEDLO O=C(C#CC1CC1)N[C@@H]1CCn2c[nH+]cc2C1 ZINC000857941934 588924342 /nfs/dbraw/zinc/92/43/42/588924342.db2.gz QENDJNUUJNCUDH-LLVKDONJSA-N 1 2 229.283 0.728 20 30 BCEDLO Cn1c[nH+]c(CNC(=O)NCC2(C#N)CCC2)c1 ZINC000895412212 583666918 /nfs/dbraw/zinc/66/69/18/583666918.db2.gz TVFNJYWQNMYASH-UHFFFAOYSA-N 1 2 247.302 0.913 20 30 BCEDLO C#CCSCC(=O)N1CC[NH+](C)CC1 ZINC000895426453 583667860 /nfs/dbraw/zinc/66/78/60/583667860.db2.gz AVMNOZCBXMSFMD-UHFFFAOYSA-N 1 2 212.318 0.127 20 30 BCEDLO N#Cc1ccc(C(=O)N[C@@H]2Cc3c[nH+]cn3C2)o1 ZINC000857885811 588920372 /nfs/dbraw/zinc/92/03/72/588920372.db2.gz PLDJURLAYSIWEJ-MRVPVSSYSA-N 1 2 242.238 0.702 20 30 BCEDLO C#CCSCC(=O)NCCNc1cccc[nH+]1 ZINC000895607989 583695228 /nfs/dbraw/zinc/69/52/28/583695228.db2.gz FXGOSNWWYRNNRB-UHFFFAOYSA-N 1 2 249.339 0.976 20 30 BCEDLO C[C@H](CCC#N)C[NH+]1CC(O)(c2ncnn2C)C1 ZINC000895618016 583697211 /nfs/dbraw/zinc/69/72/11/583697211.db2.gz CBRKXTDYFUUSTK-SNVBAGLBSA-N 1 2 249.318 0.258 20 30 BCEDLO C#CCO[C@H](C)C(=O)N[C@H]1CCn2c[nH+]cc2C1 ZINC000857942147 588924220 /nfs/dbraw/zinc/92/42/20/588924220.db2.gz UKBSIOUEOYSTHH-MNOVXSKESA-N 1 2 247.298 0.352 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)C2(C3CC3)CC2)CC1 ZINC000895898538 583740938 /nfs/dbraw/zinc/74/09/38/583740938.db2.gz WWUYRCVMOBBUFC-UHFFFAOYSA-N 1 2 232.327 0.954 20 30 BCEDLO CC[C@@H](C#N)C(=O)N[C@H]1CCn2c[nH+]cc21 ZINC000857975582 588926479 /nfs/dbraw/zinc/92/64/79/588926479.db2.gz PIROUSTZXREGIS-IUCAKERBSA-N 1 2 218.260 0.994 20 30 BCEDLO C=C[C@](C)(O)CC(=O)N[C@@H]1CCn2c[nH+]cc21 ZINC000857979184 588927607 /nfs/dbraw/zinc/92/76/07/588927607.db2.gz NXGBOIYRCUFYKU-SKDRFNHKSA-N 1 2 235.287 0.771 20 30 BCEDLO C#CCSCC(=O)N[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000897083598 583877980 /nfs/dbraw/zinc/87/79/80/583877980.db2.gz CGVAHSSBSCEMEL-VIFPVBQESA-N 1 2 249.339 0.750 20 30 BCEDLO C#CCSCC(=O)N[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000897083598 583877985 /nfs/dbraw/zinc/87/79/85/583877985.db2.gz CGVAHSSBSCEMEL-VIFPVBQESA-N 1 2 249.339 0.750 20 30 BCEDLO CC#CCNC(=O)c1cc([C@@H]2CCC[N@@H+]2C)n[nH]1 ZINC000897254352 583903755 /nfs/dbraw/zinc/90/37/55/583903755.db2.gz RISAFMQCXUSDKY-LBPRGKRZSA-N 1 2 246.314 0.930 20 30 BCEDLO CC#CCNC(=O)c1cc([C@@H]2CCC[N@H+]2C)n[nH]1 ZINC000897254352 583903758 /nfs/dbraw/zinc/90/37/58/583903758.db2.gz RISAFMQCXUSDKY-LBPRGKRZSA-N 1 2 246.314 0.930 20 30 BCEDLO CC#CCNC(=O)c1cc([C@@H]2CCC[N@@H+]2C)[nH]n1 ZINC000897254352 583903760 /nfs/dbraw/zinc/90/37/60/583903760.db2.gz RISAFMQCXUSDKY-LBPRGKRZSA-N 1 2 246.314 0.930 20 30 BCEDLO CC#CCNC(=O)c1cc([C@@H]2CCC[N@H+]2C)[nH]n1 ZINC000897254352 583903763 /nfs/dbraw/zinc/90/37/63/583903763.db2.gz RISAFMQCXUSDKY-LBPRGKRZSA-N 1 2 246.314 0.930 20 30 BCEDLO C#CC[C@H]1CCN(C(=O)NCc2[nH+]ccn2C)C1 ZINC000888145245 583970717 /nfs/dbraw/zinc/97/07/17/583970717.db2.gz GREKWAVWGIDHET-NSHDSACASA-N 1 2 246.314 0.975 20 30 BCEDLO C[C@@H]1C[N@H+](Cc2nc(C#N)cs2)C[C@@H]1O ZINC000897679207 584037351 /nfs/dbraw/zinc/03/73/51/584037351.db2.gz IPNWTNWNGRCOSG-APPZFPTMSA-N 1 2 223.301 0.827 20 30 BCEDLO C[C@@H]1C[N@@H+](Cc2nc(C#N)cs2)C[C@@H]1O ZINC000897679207 584037352 /nfs/dbraw/zinc/03/73/52/584037352.db2.gz IPNWTNWNGRCOSG-APPZFPTMSA-N 1 2 223.301 0.827 20 30 BCEDLO C#CC1(O)C[NH+](Cc2cccc(OC)c2O)C1 ZINC000898143876 584085869 /nfs/dbraw/zinc/08/58/69/584085869.db2.gz LLGOZCHNNNYYIF-UHFFFAOYSA-N 1 2 233.267 0.581 20 30 BCEDLO C=C(C)[C@H](CO)[N@@H+]1CCO[C@H](C(F)F)C1 ZINC000801565189 584127823 /nfs/dbraw/zinc/12/78/23/584127823.db2.gz YRTSKCVKNQJSGD-IUCAKERBSA-N 1 2 221.247 0.889 20 30 BCEDLO C=C(C)[C@H](CO)[N@H+]1CCO[C@H](C(F)F)C1 ZINC000801565189 584127824 /nfs/dbraw/zinc/12/78/24/584127824.db2.gz YRTSKCVKNQJSGD-IUCAKERBSA-N 1 2 221.247 0.889 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)Nc1cnn(C)c1 ZINC000730097237 584123033 /nfs/dbraw/zinc/12/30/33/584123033.db2.gz JNEUIFWRXVYTMX-NSHDSACASA-N 1 2 232.287 0.456 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1cnn(C)c1 ZINC000730097237 584123034 /nfs/dbraw/zinc/12/30/34/584123034.db2.gz JNEUIFWRXVYTMX-NSHDSACASA-N 1 2 232.287 0.456 20 30 BCEDLO C[C@H](C#N)C(=O)N[C@@H]1CCC[N@H+](CCF)C1 ZINC000898494300 584140298 /nfs/dbraw/zinc/14/02/98/584140298.db2.gz KAIMVNFBGZYYSU-NXEZZACHSA-N 1 2 227.283 0.696 20 30 BCEDLO C[C@H](C#N)C(=O)N[C@@H]1CCC[N@@H+](CCF)C1 ZINC000898494300 584140299 /nfs/dbraw/zinc/14/02/99/584140299.db2.gz KAIMVNFBGZYYSU-NXEZZACHSA-N 1 2 227.283 0.696 20 30 BCEDLO Cn1c[nH+]c(CNC(=O)N2CCC[C@@H](C#N)C2)c1 ZINC000898612506 584146386 /nfs/dbraw/zinc/14/63/86/584146386.db2.gz NUPQIILCXIPRCO-JTQLQIEISA-N 1 2 247.302 0.865 20 30 BCEDLO C#CCOCCC(=O)NCC(C)(C)n1cc[nH+]c1 ZINC000898905093 584165053 /nfs/dbraw/zinc/16/50/53/584165053.db2.gz RXHPHUQXUUXXJI-UHFFFAOYSA-N 1 2 249.314 0.774 20 30 BCEDLO C=C1CC(C)(C(=O)N[C@H](CO)c2c[nH+]cn2C)C1 ZINC000898896670 584165346 /nfs/dbraw/zinc/16/53/46/584165346.db2.gz QRXXEIZBHLPEJX-SNVBAGLBSA-N 1 2 249.314 0.926 20 30 BCEDLO CCn1c[nH+]c(/C=C/C(=O)c2cn(C)nn2)c1 ZINC000899380562 584209324 /nfs/dbraw/zinc/20/93/24/584209324.db2.gz IFDDXCOBQQCSOL-SNAWJCMRSA-N 1 2 231.259 0.928 20 30 BCEDLO C[C@@H](C#N)NC(=O)c1cc([C@H]2CCC[N@@H+]2C)n[nH]1 ZINC000900400136 584303009 /nfs/dbraw/zinc/30/30/09/584303009.db2.gz KUMMZWMDQWULCB-GZMMTYOYSA-N 1 2 247.302 0.818 20 30 BCEDLO C[C@@H](C#N)NC(=O)c1cc([C@H]2CCC[N@H+]2C)n[nH]1 ZINC000900400136 584303010 /nfs/dbraw/zinc/30/30/10/584303010.db2.gz KUMMZWMDQWULCB-GZMMTYOYSA-N 1 2 247.302 0.818 20 30 BCEDLO C[C@@H](C#N)NC(=O)c1cc([C@H]2CCC[N@@H+]2C)[nH]n1 ZINC000900400136 584303011 /nfs/dbraw/zinc/30/30/11/584303011.db2.gz KUMMZWMDQWULCB-GZMMTYOYSA-N 1 2 247.302 0.818 20 30 BCEDLO C[C@@H](C#N)NC(=O)c1cc([C@H]2CCC[N@H+]2C)[nH]n1 ZINC000900400136 584303012 /nfs/dbraw/zinc/30/30/12/584303012.db2.gz KUMMZWMDQWULCB-GZMMTYOYSA-N 1 2 247.302 0.818 20 30 BCEDLO CN(CC#N)C(=O)CNc1cccc[nH+]1 ZINC000900450708 584312110 /nfs/dbraw/zinc/31/21/10/584312110.db2.gz CGTBKJCVZLSYOO-UHFFFAOYSA-N 1 2 204.233 0.475 20 30 BCEDLO CN1CC[C@@H](O[NH+]=C(N)Cc2ccccc2)C1=O ZINC000116267530 588974449 /nfs/dbraw/zinc/97/44/49/588974449.db2.gz KCBFGHAMWTZKTP-LLVKDONJSA-N 1 2 247.298 0.749 20 30 BCEDLO Cn1c[nH+]cc1C=NN[C@@H]1CCC[C@H]1O ZINC000901333757 584425745 /nfs/dbraw/zinc/42/57/45/584425745.db2.gz MJCSUFAMFKGQDE-NXEZZACHSA-N 1 2 208.265 0.257 20 30 BCEDLO C=CC[C@@H]([NH2+]CC[C@@H]1CNC(=O)C1)C(=O)OC ZINC000901594445 584465967 /nfs/dbraw/zinc/46/59/67/584465967.db2.gz AXZSIHCJIBRYLW-VHSXEESVSA-N 1 2 240.303 0.220 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)OCCF)CC1 ZINC000859085631 588999294 /nfs/dbraw/zinc/99/92/94/588999294.db2.gz RAPGVFIDAIPVRX-UHFFFAOYSA-N 1 2 214.240 0.343 20 30 BCEDLO CO[C@H]1CC[C@H]1[N@H+](C)Cn1cccc(C#N)c1=O ZINC000902639169 584648893 /nfs/dbraw/zinc/64/88/93/584648893.db2.gz OQHNXETXJLMGCR-NEPJUHHUSA-N 1 2 247.298 0.787 20 30 BCEDLO CO[C@H]1CC[C@H]1[N@@H+](C)Cn1cccc(C#N)c1=O ZINC000902639169 584648895 /nfs/dbraw/zinc/64/88/95/584648895.db2.gz 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/nfs/dbraw/zinc/09/55/27/585095527.db2.gz AIFBKWWQJKCCGT-LPEHRKFASA-N 1 2 227.329 0.892 20 30 BCEDLO C#CC[C@H]([NH2+]C[C@H]1CCSC1)C(=O)OC ZINC000839168482 585095759 /nfs/dbraw/zinc/09/57/59/585095759.db2.gz MCLJDKDZNWCALT-ZJUUUORDSA-N 1 2 227.329 0.894 20 30 BCEDLO C#CC[C@@H]([NH2+][C@@H](C)C1CCOCC1)C(=O)OC ZINC000839170354 585095910 /nfs/dbraw/zinc/09/59/10/585095910.db2.gz YYVTZZFCZBAMSM-CMPLNLGQSA-N 1 2 239.315 0.956 20 30 BCEDLO C#CC[C@@H]([NH2+]C[C@H]1CCC=CO1)C(=O)OC ZINC000839170203 585096050 /nfs/dbraw/zinc/09/60/50/585096050.db2.gz XKTUALMQZNUBDB-GHMZBOCLSA-N 1 2 223.272 0.834 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CCCN1CCOC1=O ZINC000839196496 585098884 /nfs/dbraw/zinc/09/88/84/585098884.db2.gz IPGZQMPLIQQSEI-LLVKDONJSA-N 1 2 238.287 0.163 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CCCN1CCOC1=O ZINC000839196496 585098885 /nfs/dbraw/zinc/09/88/85/585098885.db2.gz IPGZQMPLIQQSEI-LLVKDONJSA-N 1 2 238.287 0.163 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CCC(=O)C(C)C ZINC000839197483 585099037 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/nfs/dbraw/zinc/20/06/18/585200618.db2.gz DKPHNNQARLGMOQ-JTQLQIEISA-N 1 2 217.272 0.585 20 30 BCEDLO C#CCCNC(=O)[C@@H]1CCn2cc[nH+]c2C1 ZINC000749239291 585200784 /nfs/dbraw/zinc/20/07/84/585200784.db2.gz DKPHNNQARLGMOQ-SNVBAGLBSA-N 1 2 217.272 0.585 20 30 BCEDLO C=C(C)[C@H](CO)[NH+]1CCN(C(=O)OCC)CC1 ZINC000752854384 585250671 /nfs/dbraw/zinc/25/06/71/585250671.db2.gz IMBWRXINDZURHK-NSHDSACASA-N 1 2 242.319 0.698 20 30 BCEDLO C#CC(=O)NCc1ccc(N2CCCC2)[nH+]c1 ZINC000753921488 585272183 /nfs/dbraw/zinc/27/21/83/585272183.db2.gz HZNFDPGSXSCFNP-UHFFFAOYSA-N 1 2 229.283 0.931 20 30 BCEDLO C#CCC[NH2+][C@H](C(=O)OCC)[C@@H]1CCCOC1 ZINC000754262332 585281523 /nfs/dbraw/zinc/28/15/23/585281523.db2.gz NSDLRVFJEBOSKU-NEPJUHHUSA-N 1 2 239.315 0.958 20 30 BCEDLO C#CCC[NH2+][C@H](C(=O)OCC)C1CCOCC1 ZINC000755193572 585295838 /nfs/dbraw/zinc/29/58/38/585295838.db2.gz RHSOUNOAHXLGEZ-LBPRGKRZSA-N 1 2 239.315 0.958 20 30 BCEDLO C=CCNC(=S)NN=Cc1[nH+]c[nH]c1C ZINC000755497648 585300823 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/nfs/dbraw/zinc/35/13/18/585351318.db2.gz HXPCMFMJIXCHRA-UHFFFAOYSA-N 1 2 244.323 0.932 20 30 BCEDLO C[N@H+](C[C@@H]1CCCO1)Cn1cccc(C#N)c1=O ZINC000758220838 585352307 /nfs/dbraw/zinc/35/23/07/585352307.db2.gz BWRNKVRUFBUBGN-LBPRGKRZSA-N 1 2 247.298 0.788 20 30 BCEDLO C[N@@H+](C[C@@H]1CCCO1)Cn1cccc(C#N)c1=O ZINC000758220838 585352308 /nfs/dbraw/zinc/35/23/08/585352308.db2.gz BWRNKVRUFBUBGN-LBPRGKRZSA-N 1 2 247.298 0.788 20 30 BCEDLO N#Cc1cccn(C[N@H+]2CC=CCC2)c1=O ZINC000758251487 585352933 /nfs/dbraw/zinc/35/29/33/585352933.db2.gz ZSKYUFOCIOZGIF-UHFFFAOYSA-N 1 2 215.256 0.939 20 30 BCEDLO N#Cc1cccn(C[N@@H+]2CC=CCC2)c1=O ZINC000758251487 585352934 /nfs/dbraw/zinc/35/29/34/585352934.db2.gz ZSKYUFOCIOZGIF-UHFFFAOYSA-N 1 2 215.256 0.939 20 30 BCEDLO C#CC(=O)N1CCN(c2cc[nH+]c(C)n2)CC1 ZINC000760095675 585385506 /nfs/dbraw/zinc/38/55/06/585385506.db2.gz JPXHMFIJRWIMJQ-UHFFFAOYSA-N 1 2 230.271 0.067 20 30 BCEDLO CC[C@@H](O[NH+]=C(N)c1ccc(F)cc1)C(N)=O ZINC000763423856 585448177 /nfs/dbraw/zinc/44/81/77/585448177.db2.gz MMTUZQMJABYOFD-SECBINFHSA-N 1 2 239.250 0.727 20 30 BCEDLO C#CC[N@@H+](CC(=O)NCc1ccccn1)C1CC1 ZINC000763956075 585457904 /nfs/dbraw/zinc/45/79/04/585457904.db2.gz JYFMILZJLYCGBJ-UHFFFAOYSA-N 1 2 243.310 0.795 20 30 BCEDLO C#CC[N@H+](CC(=O)NCc1ccccn1)C1CC1 ZINC000763956075 585457905 /nfs/dbraw/zinc/45/79/05/585457905.db2.gz JYFMILZJLYCGBJ-UHFFFAOYSA-N 1 2 243.310 0.795 20 30 BCEDLO CC#CC(=O)N1CCC[C@@H]1C[NH+]1CCOCC1 ZINC000764575938 585468270 /nfs/dbraw/zinc/46/82/70/585468270.db2.gz RADIDEAFPROLJG-GFCCVEGCSA-N 1 2 236.315 0.333 20 30 BCEDLO CCC1N=NC(=S)N1N=Cc1ccc[nH+]c1N ZINC000764664383 585470466 /nfs/dbraw/zinc/47/04/66/585470466.db2.gz FEFUZMKVULRAKT-UHFFFAOYSA-N 1 2 248.315 0.989 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)[C@H]1CCc2[nH+]ccn2C1 ZINC000769657974 585561295 /nfs/dbraw/zinc/56/12/95/585561295.db2.gz FYMJKYZDNRTESM-MNOVXSKESA-N 1 2 231.299 0.926 20 30 BCEDLO Cc1cccn2c(C=NN3CN=NC3=O)c[nH+]c12 ZINC000770615396 585577506 /nfs/dbraw/zinc/57/75/06/585577506.db2.gz MJJDTGPXCSEGLH-UHFFFAOYSA-N 1 2 242.242 0.822 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@@](C)(O)C(C)C)CC1 ZINC000771353581 585593085 /nfs/dbraw/zinc/59/30/85/585593085.db2.gz OFTNAZMFHGJESH-ZDUSSCGKSA-N 1 2 238.331 0.171 20 30 BCEDLO C#C[C@H](NC(=O)CCn1cc[nH+]c1)[C@H]1CCCO1 ZINC000772876987 585625792 /nfs/dbraw/zinc/62/57/92/585625792.db2.gz DOVOAAAOXJIFCD-NWDGAFQWSA-N 1 2 247.298 0.570 20 30 BCEDLO CC[C@H](C#N)OC(=O)[C@@H]1C[N@H+](CC)CCO1 ZINC000805473698 585626264 /nfs/dbraw/zinc/62/62/64/585626264.db2.gz XPNYSHOYXXEZAY-ZJUUUORDSA-N 1 2 226.276 0.552 20 30 BCEDLO CC[C@H](C#N)OC(=O)[C@@H]1C[N@@H+](CC)CCO1 ZINC000805473698 585626265 /nfs/dbraw/zinc/62/62/65/585626265.db2.gz XPNYSHOYXXEZAY-ZJUUUORDSA-N 1 2 226.276 0.552 20 30 BCEDLO C#C[C@@H](C)NC(=O)[C@@H]1CCn2cc[nH+]c2C1 ZINC000775384476 585677144 /nfs/dbraw/zinc/67/71/44/585677144.db2.gz YCNJZECZWMZOMP-NXEZZACHSA-N 1 2 217.272 0.583 20 30 BCEDLO Cn1nnc(C/[NH+]=C/c2cccc(O)c2O)n1 ZINC000775741332 585683827 /nfs/dbraw/zinc/68/38/27/585683827.db2.gz QTQGCLCQLVLMOY-VZUCSPMQSA-N 1 2 233.231 0.240 20 30 BCEDLO C#C[C@H]([NH2+]Cc1nccc(N)n1)[C@@H]1CCCO1 ZINC000775805560 585685656 /nfs/dbraw/zinc/68/56/56/585685656.db2.gz GEEMGCDVRNWPBZ-UWVGGRQHSA-N 1 2 232.287 0.329 20 30 BCEDLO C#CCNC(=O)CN1CCC[C@@H]1c1[nH]cc[nH+]1 ZINC000778226720 585728342 /nfs/dbraw/zinc/72/83/42/585728342.db2.gz QZZIYGOMHMNPDV-SNVBAGLBSA-N 1 2 232.287 0.296 20 30 BCEDLO C#C[C@H]([NH2+]Cc1cncc(OC)n1)[C@@H]1CCCO1 ZINC000859258265 589025147 /nfs/dbraw/zinc/02/51/47/589025147.db2.gz LJSSTQIHTIILLM-RYUDHWBXSA-N 1 2 247.298 0.756 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1cncc(OC)n1)[C@@H]1CCCO1 ZINC000859258263 589025436 /nfs/dbraw/zinc/02/54/36/589025436.db2.gz LJSSTQIHTIILLM-NEPJUHHUSA-N 1 2 247.298 0.756 20 30 BCEDLO Cn1c[nH+]cc1C=NN[C@H]1CCCOC1 ZINC000780250170 585775110 /nfs/dbraw/zinc/77/51/10/585775110.db2.gz HDWIKNJJCRLMHF-VIFPVBQESA-N 1 2 208.265 0.523 20 30 BCEDLO COc1ccc(N[NH+]=Cc2cnc(N)nc2)nc1 ZINC000780271156 585776268 /nfs/dbraw/zinc/77/62/68/585776268.db2.gz QEJNGKXWLLBMLI-UHFFFAOYSA-N 1 2 244.258 0.908 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1CCO[C@](C)(CC)C1 ZINC000785495267 585874594 /nfs/dbraw/zinc/87/45/94/585874594.db2.gz LRWMETUVBWXEME-GFCCVEGCSA-N 1 2 224.304 0.237 20 30 BCEDLO C#CCNC(=O)C[N@H+]1CCO[C@](C)(CC)C1 ZINC000785495267 585874595 /nfs/dbraw/zinc/87/45/95/585874595.db2.gz LRWMETUVBWXEME-GFCCVEGCSA-N 1 2 224.304 0.237 20 30 BCEDLO C=CCC[N@@H+](C)Cn1nc(COC)oc1=O ZINC000786102281 585887366 /nfs/dbraw/zinc/88/73/66/585887366.db2.gz VKLNPFLMWPAZGZ-UHFFFAOYSA-N 1 2 227.264 0.448 20 30 BCEDLO C=CCC[N@H+](C)Cn1nc(COC)oc1=O ZINC000786102281 585887367 /nfs/dbraw/zinc/88/73/67/585887367.db2.gz VKLNPFLMWPAZGZ-UHFFFAOYSA-N 1 2 227.264 0.448 20 30 BCEDLO C#CC(=O)N(C)CC[N@@H+]1CCOC(C)(C)C1 ZINC000790127286 585958375 /nfs/dbraw/zinc/95/83/75/585958375.db2.gz LELQUDTYKPPGKT-UHFFFAOYSA-N 1 2 224.304 0.189 20 30 BCEDLO C#CC(=O)N(C)CC[N@H+]1CCOC(C)(C)C1 ZINC000790127286 585958376 /nfs/dbraw/zinc/95/83/76/585958376.db2.gz LELQUDTYKPPGKT-UHFFFAOYSA-N 1 2 224.304 0.189 20 30 BCEDLO Cn1cc[nH+]c1[N-]N=Cc1c[nH+]cn1C ZINC000790301794 585963105 /nfs/dbraw/zinc/96/31/05/585963105.db2.gz IOMDEVQURWWORG-UHFFFAOYSA-N 1 2 204.237 0.600 20 30 BCEDLO C=C(CO)C(=O)NCc1ccc(N(C)C)[nH+]c1 ZINC000791314723 585977021 /nfs/dbraw/zinc/97/70/21/585977021.db2.gz CDAXXINGJWUFHN-UHFFFAOYSA-N 1 2 235.287 0.312 20 30 BCEDLO C=C(CO)C(=O)Nc1ccc(-n2cc[nH+]c2)nc1 ZINC000791315543 585977144 /nfs/dbraw/zinc/97/71/44/585977144.db2.gz BUFATNZOCQWYBD-UHFFFAOYSA-N 1 2 244.254 0.754 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)Cc1cncc(OC)n1 ZINC000859281727 589027209 /nfs/dbraw/zinc/02/72/09/589027209.db2.gz VRWRDDDBVIPSKM-VIFPVBQESA-N 1 2 205.261 0.939 20 30 BCEDLO C#C[C@H](C)[N@H+](C)Cc1cncc(OC)n1 ZINC000859281727 589027210 /nfs/dbraw/zinc/02/72/10/589027210.db2.gz VRWRDDDBVIPSKM-VIFPVBQESA-N 1 2 205.261 0.939 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)NCc1ccccn1 ZINC000792302236 585999485 /nfs/dbraw/zinc/99/94/85/585999485.db2.gz TXDHGHDZHCMDMZ-UHFFFAOYSA-N 1 2 217.272 0.263 20 30 BCEDLO C#CC[N@H+](C)CC(=O)NCc1ccccn1 ZINC000792302236 585999486 /nfs/dbraw/zinc/99/94/86/585999486.db2.gz TXDHGHDZHCMDMZ-UHFFFAOYSA-N 1 2 217.272 0.263 20 30 BCEDLO Cn1cc[nH+]c1CN=Nc1ncncc1F ZINC000793211518 586014081 /nfs/dbraw/zinc/01/40/81/586014081.db2.gz NRVBLWSGQBPQMC-UHFFFAOYSA-N 1 2 220.211 0.795 20 30 BCEDLO Cn1c[nH+]c(CN=Nc2ncncc2F)c1 ZINC000793226292 586014643 /nfs/dbraw/zinc/01/46/43/586014643.db2.gz QIAQXVDWGVHVRQ-UHFFFAOYSA-N 1 2 220.211 0.795 20 30 BCEDLO N#Cc1cccn(C[N@@H+]2CCO[C@H]3C[C@H]32)c1=O ZINC000793609292 586024032 /nfs/dbraw/zinc/02/40/32/586024032.db2.gz YNUCFVUCGDPGLI-MNOVXSKESA-N 1 2 231.255 0.151 20 30 BCEDLO N#Cc1cccn(C[N@H+]2CCO[C@H]3C[C@H]32)c1=O ZINC000793609292 586024033 /nfs/dbraw/zinc/02/40/33/586024033.db2.gz YNUCFVUCGDPGLI-MNOVXSKESA-N 1 2 231.255 0.151 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1CCc2nc[nH]c2C1 ZINC000859306609 589029655 /nfs/dbraw/zinc/02/96/55/589029655.db2.gz ZMSTZUOQKQULCI-SECBINFHSA-N 1 2 220.276 0.696 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1CCc2nc[nH]c2C1 ZINC000859306609 589029657 /nfs/dbraw/zinc/02/96/57/589029657.db2.gz ZMSTZUOQKQULCI-SECBINFHSA-N 1 2 220.276 0.696 20 30 BCEDLO C#CCC[C@H](O)CNC(=O)Nc1cc[nH+]c(C)c1 ZINC000799223932 586168016 /nfs/dbraw/zinc/16/80/16/586168016.db2.gz MJNAJZRWBVYFGM-LBPRGKRZSA-N 1 2 247.298 0.708 20 30 BCEDLO Cn1cc(N[NH2+]C2=CC(=O)N3CCC[C@H]23)cn1 ZINC000799485973 586179852 /nfs/dbraw/zinc/17/98/52/586179852.db2.gz REVAWTGVFMZNIL-SNVBAGLBSA-N 1 2 233.275 0.583 20 30 BCEDLO C=C[C@H](C(=O)OC)[NH+]1CCC(OC(C)=O)CC1 ZINC000800364310 586213211 /nfs/dbraw/zinc/21/32/11/586213211.db2.gz IOQMGSZMTILGRH-LLVKDONJSA-N 1 2 241.287 0.742 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)Nc1nccn1CC ZINC000839905462 586223516 /nfs/dbraw/zinc/22/35/16/586223516.db2.gz XJSPRLIKVIROTD-NSHDSACASA-N 1 2 246.314 0.939 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1nccn1CC ZINC000839905462 586223518 /nfs/dbraw/zinc/22/35/18/586223518.db2.gz XJSPRLIKVIROTD-NSHDSACASA-N 1 2 246.314 0.939 20 30 BCEDLO CC(=NN[C@H](C)CO)c1cn(C)c(C)[nH+]1 ZINC000800813614 586231191 /nfs/dbraw/zinc/23/11/91/586231191.db2.gz DCUMDYQMBCJCOG-SSDOTTSWSA-N 1 2 210.281 0.423 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1CCc2nn[nH]c2C1 ZINC000801948173 586283016 /nfs/dbraw/zinc/28/30/16/586283016.db2.gz RCHKKXCIJWZHPQ-MRVPVSSYSA-N 1 2 221.264 0.091 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1CCc2nn[nH]c2C1 ZINC000801948173 586283019 /nfs/dbraw/zinc/28/30/19/586283019.db2.gz RCHKKXCIJWZHPQ-MRVPVSSYSA-N 1 2 221.264 0.091 20 30 BCEDLO C=CCN1CCN(C[N@@H+]2CCCOCC2)C1=O ZINC000839983520 586324056 /nfs/dbraw/zinc/32/40/56/586324056.db2.gz TZSNTHGHSRZSKJ-UHFFFAOYSA-N 1 2 239.319 0.590 20 30 BCEDLO C=CCN1CCN(C[N@H+]2CCCOCC2)C1=O ZINC000839983520 586324059 /nfs/dbraw/zinc/32/40/59/586324059.db2.gz TZSNTHGHSRZSKJ-UHFFFAOYSA-N 1 2 239.319 0.590 20 30 BCEDLO CC#CC(=O)N1C[C@@H]([NH+]2CCOCC2)C[C@@H]1C ZINC000804438991 586396519 /nfs/dbraw/zinc/39/65/19/586396519.db2.gz TWKAJSMJIKCYLC-RYUDHWBXSA-N 1 2 236.315 0.331 20 30 BCEDLO C#CCC(CC#C)C(=O)Nc1cc[nH+]cc1O ZINC000806821964 586418679 /nfs/dbraw/zinc/41/86/79/586418679.db2.gz UBHJMSFPMUFANU-UHFFFAOYSA-N 1 2 228.251 0.810 20 30 BCEDLO C#C[C@@H](NC(=O)CCc1[nH]cc[nH+]1)[C@@H]1CCCO1 ZINC000807272779 586431888 /nfs/dbraw/zinc/43/18/88/586431888.db2.gz IWRGABXDFDEAJC-MNOVXSKESA-N 1 2 247.298 0.639 20 30 BCEDLO COC(=O)C1([N@H+](C)C[C@H](O)CC#N)CCCC1 ZINC000809575937 586507632 /nfs/dbraw/zinc/50/76/32/586507632.db2.gz GRCHDHWDAHDJJO-SNVBAGLBSA-N 1 2 240.303 0.679 20 30 BCEDLO COC(=O)C1([N@@H+](C)C[C@H](O)CC#N)CCCC1 ZINC000809575937 586507634 /nfs/dbraw/zinc/50/76/34/586507634.db2.gz GRCHDHWDAHDJJO-SNVBAGLBSA-N 1 2 240.303 0.679 20 30 BCEDLO CON=CC(=O)N1CCC(c2c[nH+]c[nH]2)CC1 ZINC000809711420 586514405 /nfs/dbraw/zinc/51/44/05/586514405.db2.gz WPWNDPNXVGMMAO-UHFFFAOYSA-N 1 2 236.275 0.748 20 30 BCEDLO CON=CC(=O)N1CCC(c2c[nH]c[nH+]2)CC1 ZINC000809711420 586514406 /nfs/dbraw/zinc/51/44/06/586514406.db2.gz WPWNDPNXVGMMAO-UHFFFAOYSA-N 1 2 236.275 0.748 20 30 BCEDLO Cn1ncc(CO[NH+]=C(N)c2ccc(F)cc2)n1 ZINC000809993712 586529488 /nfs/dbraw/zinc/52/94/88/586529488.db2.gz PBPRJXHWJHKILR-UHFFFAOYSA-N 1 2 249.249 0.791 20 30 BCEDLO Cn1c[nH+]cc1CNC(=O)c1cccc(C#N)n1 ZINC000810757132 586546393 /nfs/dbraw/zinc/54/63/93/586546393.db2.gz HZPWUMBGUNBACB-UHFFFAOYSA-N 1 2 241.254 0.617 20 30 BCEDLO C[C@H]1C[N@H+](CCOC(=O)CCCC#N)CCO1 ZINC000812617068 586580646 /nfs/dbraw/zinc/58/06/46/586580646.db2.gz BOYXVCFKCKHSNG-NSHDSACASA-N 1 2 240.303 0.944 20 30 BCEDLO C[C@H]1C[N@@H+](CCOC(=O)CCCC#N)CCO1 ZINC000812617068 586580647 /nfs/dbraw/zinc/58/06/47/586580647.db2.gz BOYXVCFKCKHSNG-NSHDSACASA-N 1 2 240.303 0.944 20 30 BCEDLO CC1(C)OCC(CO)([NH2+]CC2(C#N)CC2)CO1 ZINC000812838220 586587721 /nfs/dbraw/zinc/58/77/21/586587721.db2.gz NKUUGZRDFYGXPN-UHFFFAOYSA-N 1 2 240.303 0.394 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)c2nccn2CC)CC1 ZINC000813451954 586602170 /nfs/dbraw/zinc/60/21/70/586602170.db2.gz UTPFGIRJTPXDHN-UHFFFAOYSA-N 1 2 246.314 0.294 20 30 BCEDLO CCn1ncn(N=C2C[C@H](C)[N@@H+](C3CC3)C2)c1=O ZINC000814233948 586619024 /nfs/dbraw/zinc/61/90/24/586619024.db2.gz BZZDZUWRHVVMFM-VIFPVBQESA-N 1 2 249.318 0.525 20 30 BCEDLO CCn1ncn(N=C2C[C@H](C)[N@H+](C3CC3)C2)c1=O ZINC000814233948 586619025 /nfs/dbraw/zinc/61/90/25/586619025.db2.gz BZZDZUWRHVVMFM-VIFPVBQESA-N 1 2 249.318 0.525 20 30 BCEDLO Cc1nn(C)c(N)c1C=[NH+]Nc1ccc(C)nn1 ZINC000814840673 586638076 /nfs/dbraw/zinc/63/80/76/586638076.db2.gz PRUJTBNLBSZYQU-UHFFFAOYSA-N 1 2 245.290 0.855 20 30 BCEDLO Nc1ncc2c(n1)CCCC2=[NH+]NCC(F)F ZINC000814854659 586639331 /nfs/dbraw/zinc/63/93/31/586639331.db2.gz RKUGJMSVUPRNDS-UHFFFAOYSA-N 1 2 241.245 0.954 20 30 BCEDLO C#CCO[NH+]=Cc1cnc(N(C)C)nc1 ZINC000814936144 586654821 /nfs/dbraw/zinc/65/48/21/586654821.db2.gz AVILENIOQOBPLA-UHFFFAOYSA-N 1 2 204.233 0.526 20 30 BCEDLO N#CCCOCC[N@@H+]1CCO[C@@H](C(F)F)C1 ZINC000815112168 586666389 /nfs/dbraw/zinc/66/63/89/586666389.db2.gz MDVACRMZBWEPML-SECBINFHSA-N 1 2 234.246 0.883 20 30 BCEDLO N#CCCOCC[N@H+]1CCO[C@@H](C(F)F)C1 ZINC000815112168 586666390 /nfs/dbraw/zinc/66/63/90/586666390.db2.gz MDVACRMZBWEPML-SECBINFHSA-N 1 2 234.246 0.883 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)CC2(C#N)CC2)CC1 ZINC000815594223 586688724 /nfs/dbraw/zinc/68/87/24/586688724.db2.gz JTJLYYFHZQKRFF-UHFFFAOYSA-N 1 2 231.299 0.458 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)Nc1nc(C)n(C)n1 ZINC000817019148 586779156 /nfs/dbraw/zinc/77/91/56/586779156.db2.gz WDYIJNCZHYNZGO-JTQLQIEISA-N 1 2 247.302 0.160 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1nc(C)n(C)n1 ZINC000817019148 586779157 /nfs/dbraw/zinc/77/91/57/586779157.db2.gz WDYIJNCZHYNZGO-JTQLQIEISA-N 1 2 247.302 0.160 20 30 BCEDLO C=C(Cl)CN[C@H]1CC[NH2+][C@H]1C(=O)OCC ZINC000817904159 586837366 /nfs/dbraw/zinc/83/73/66/586837366.db2.gz XPDPDLFFDQJUOE-DTWKUNHWSA-N 1 2 232.711 0.622 20 30 BCEDLO C#CCNC(=O)CC[NH2+]Cc1nc(C2CC2)no1 ZINC000818965549 586918539 /nfs/dbraw/zinc/91/85/39/586918539.db2.gz IVRQVECPHXHCBY-UHFFFAOYSA-N 1 2 248.286 0.176 20 30 BCEDLO CON(C)C(=O)[C@H](CCSC)[NH2+]CCC#N ZINC000819172489 586934778 /nfs/dbraw/zinc/93/47/78/586934778.db2.gz YLVOIEVOMZIRCS-VIFPVBQESA-N 1 2 245.348 0.631 20 30 BCEDLO N#CCC[NH2+]CCS(=O)(=O)C1CC1 ZINC000819370753 586958459 /nfs/dbraw/zinc/95/84/59/586958459.db2.gz VVARPAXPUKAQQT-UHFFFAOYSA-N 1 2 202.279 0.067 20 30 BCEDLO Nc1cnccc1C=[NH+]NC(=S)NC1CC1 ZINC000819805918 586996016 /nfs/dbraw/zinc/99/60/16/586996016.db2.gz HCQVWBPGPMPTFI-UHFFFAOYSA-N 1 2 235.316 0.624 20 30 BCEDLO CC(C)n1c[nH+]cc1C=NN[C@H](C)CO ZINC000819808853 586996846 /nfs/dbraw/zinc/99/68/46/586996846.db2.gz WEJLPICCTMCXBL-SECBINFHSA-N 1 2 210.281 0.768 20 30 BCEDLO C#CC[C@@H](CO)NC(=O)c1ccc2[nH+]ccn2c1 ZINC000820053756 587015624 /nfs/dbraw/zinc/01/56/24/587015624.db2.gz CVSPRENIVFVAGK-NSHDSACASA-N 1 2 243.266 0.448 20 30 BCEDLO C#CCNC(=O)N[C@H]1CCn2cc[nH+]c21 ZINC000820209574 587035298 /nfs/dbraw/zinc/03/52/98/587035298.db2.gz XDQLIULCXFQFEV-QMMMGPOBSA-N 1 2 204.233 0.260 20 30 BCEDLO C#C[C@H](C)NC(=O)N[C@H]1CCn2cc[nH+]c21 ZINC000820400953 587046506 /nfs/dbraw/zinc/04/65/06/587046506.db2.gz SVGLYHSCJNWAAY-IUCAKERBSA-N 1 2 218.260 0.649 20 30 BCEDLO C=C[C@@H]1OCC[C@H]1NC(=O)/C=C/c1cn(C)c[nH+]1 ZINC000821479964 587121511 /nfs/dbraw/zinc/12/15/11/587121511.db2.gz ZOMCVTGPFHUTDL-RVAOTSRCSA-N 1 2 247.298 0.893 20 30 BCEDLO C#CCOCCNC(=O)Cc1[nH]cc(CC)[nH+]1 ZINC000821880930 587145455 /nfs/dbraw/zinc/14/54/55/587145455.db2.gz FNSKJDHKDPDLEG-UHFFFAOYSA-N 1 2 235.287 0.281 20 30 BCEDLO C#C[C@H](C)NC(=O)[C@@H]1C[C@H]1c1c[nH+]c[nH]1 ZINC000822082362 587152053 /nfs/dbraw/zinc/15/20/53/587152053.db2.gz LQHYTHMDRGKGIB-DJLDLDEBSA-N 1 2 203.245 0.651 20 30 BCEDLO C#C[C@H](C)NC(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1 ZINC000822082362 587152055 /nfs/dbraw/zinc/15/20/55/587152055.db2.gz LQHYTHMDRGKGIB-DJLDLDEBSA-N 1 2 203.245 0.651 20 30 BCEDLO CC(C)C#CC(=O)N[C@@H](C)C[NH+]1CCOCC1 ZINC000822110022 587153480 /nfs/dbraw/zinc/15/34/80/587153480.db2.gz OXCVMOKMEGXXNU-LBPRGKRZSA-N 1 2 238.331 0.483 20 30 BCEDLO C#CCONC(=O)[C@@H]1C[C@H]1c1c[nH+]c[nH]1 ZINC000824484143 587271871 /nfs/dbraw/zinc/27/18/71/587271871.db2.gz UXCATEVZUIESLP-HTQZYQBOSA-N 1 2 205.217 0.194 20 30 BCEDLO C#CCONC(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1 ZINC000824484143 587271872 /nfs/dbraw/zinc/27/18/72/587271872.db2.gz UXCATEVZUIESLP-HTQZYQBOSA-N 1 2 205.217 0.194 20 30 BCEDLO Cn1c[nH+]c(/C=C/C(=O)N2CC(CC#N)C2)c1 ZINC000825003549 587298009 /nfs/dbraw/zinc/29/80/09/587298009.db2.gz KOCNBSTUQGKEEQ-NSCUHMNNSA-N 1 2 230.271 0.805 20 30 BCEDLO CC(C)[C@H](C#N)NC(=O)Cc1[nH]cc[nH+]1 ZINC000826926694 587365820 /nfs/dbraw/zinc/36/58/20/587365820.db2.gz KPSRXIFKURIDDL-QMMMGPOBSA-N 1 2 206.249 0.617 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)Cc2occc2C)CC1 ZINC000827526165 587386017 /nfs/dbraw/zinc/38/60/17/587386017.db2.gz HWYPNFYZXKVFTA-UHFFFAOYSA-N 1 2 246.310 0.908 20 30 BCEDLO C#Cc1cnc(N(C)CC[NH+]2CCOCC2)nc1 ZINC000827543358 587386476 /nfs/dbraw/zinc/38/64/76/587386476.db2.gz XDZAIXRPPZTTPB-UHFFFAOYSA-N 1 2 246.314 0.226 20 30 BCEDLO C#CC(C)(C)NC(=O)[C@H]1CCc2c[nH+]cn2C1 ZINC000827634640 587393671 /nfs/dbraw/zinc/39/36/71/587393671.db2.gz XCPXVHSEKAGXRX-JTQLQIEISA-N 1 2 231.299 0.974 20 30 BCEDLO COc1ccc(C#N)cc1CO[NH+]=C(N)CCO ZINC000121368046 587410215 /nfs/dbraw/zinc/41/02/15/587410215.db2.gz WVDDXJOQMYINQZ-UHFFFAOYSA-N 1 2 249.270 0.738 20 30 BCEDLO C[S@@](=O)CC[N@@H+]1CCC[C@](C)(C#N)C1 ZINC000828217690 587424558 /nfs/dbraw/zinc/42/45/58/587424558.db2.gz KHWWQCJPZROMAB-QMTHXVAHSA-N 1 2 214.334 0.991 20 30 BCEDLO C[S@@](=O)CC[N@H+]1CCC[C@](C)(C#N)C1 ZINC000828217690 587424559 /nfs/dbraw/zinc/42/45/59/587424559.db2.gz KHWWQCJPZROMAB-QMTHXVAHSA-N 1 2 214.334 0.991 20 30 BCEDLO N#Cc1cnccc1C[N@H+]1C[C@H]2C[C@@]2(CO)C1 ZINC000828389158 587439490 /nfs/dbraw/zinc/43/94/90/587439490.db2.gz GLAYKFJWAGQQTA-OLZOCXBDSA-N 1 2 229.283 0.767 20 30 BCEDLO N#Cc1cnccc1C[N@@H+]1C[C@H]2C[C@@]2(CO)C1 ZINC000828389158 587439492 /nfs/dbraw/zinc/43/94/92/587439492.db2.gz GLAYKFJWAGQQTA-OLZOCXBDSA-N 1 2 229.283 0.767 20 30 BCEDLO Cc1ccnc(C[N@@H+]2CC[C@](O)(CC#N)C2)n1 ZINC000829991016 587531548 /nfs/dbraw/zinc/53/15/48/587531548.db2.gz AIGZOIYDMWCPKH-GFCCVEGCSA-N 1 2 232.287 0.636 20 30 BCEDLO Cc1ccnc(C[N@H+]2CC[C@](O)(CC#N)C2)n1 ZINC000829991016 587531549 /nfs/dbraw/zinc/53/15/49/587531549.db2.gz AIGZOIYDMWCPKH-GFCCVEGCSA-N 1 2 232.287 0.636 20 30 BCEDLO C=CCCOCCNC(=O)Cc1[nH]cc[nH+]1 ZINC000831224310 587592948 /nfs/dbraw/zinc/59/29/48/587592948.db2.gz DVEQLKJXVJCCCS-UHFFFAOYSA-N 1 2 223.276 0.661 20 30 BCEDLO C#C[C@@H](C)NC(=O)[C@@H]1C[C@H]1c1c[nH+]cn1C ZINC000832424880 587659421 /nfs/dbraw/zinc/65/94/21/587659421.db2.gz IKWBHBTWTGSJJO-OPRDCNLKSA-N 1 2 217.272 0.662 20 30 BCEDLO C#C[C@H](CCC)NC(=O)Cc1[nH]cc[nH+]1 ZINC000834363868 587752955 /nfs/dbraw/zinc/75/29/55/587752955.db2.gz NITLXUDBALVPDU-SECBINFHSA-N 1 2 205.261 0.870 20 30 BCEDLO Cc1cc(C=NNc2[nH+]ccn2C)n(C)n1 ZINC000841637667 587964270 /nfs/dbraw/zinc/96/42/70/587964270.db2.gz XXXXOAGNLGQGSA-UHFFFAOYSA-N 1 2 218.264 0.908 20 30 BCEDLO C[C@H](O)CN(C)N=Cc1cccc2[nH+]ccn21 ZINC000841650766 587967107 /nfs/dbraw/zinc/96/71/07/587967107.db2.gz MKWFZFYPBZWFFG-JTQLQIEISA-N 1 2 232.287 0.981 20 30 BCEDLO COC(=O)C[N@H+](C)C[C@H](O)c1cccc(C#N)c1 ZINC000842147329 588003301 /nfs/dbraw/zinc/00/33/01/588003301.db2.gz KEFXTNDOHWIYOE-LBPRGKRZSA-N 1 2 248.282 0.696 20 30 BCEDLO COC(=O)C[N@@H+](C)C[C@H](O)c1cccc(C#N)c1 ZINC000842147329 588003303 /nfs/dbraw/zinc/00/33/03/588003303.db2.gz KEFXTNDOHWIYOE-LBPRGKRZSA-N 1 2 248.282 0.696 20 30 BCEDLO C#CC[C@H]1CCC[N@@H+](Cn2ncn(C)c2=O)C1 ZINC000842629968 588046136 /nfs/dbraw/zinc/04/61/36/588046136.db2.gz TZRJVFTXZBZPPR-NSHDSACASA-N 1 2 234.303 0.275 20 30 BCEDLO C#CC[C@H]1CCC[N@H+](Cn2ncn(C)c2=O)C1 ZINC000842629968 588046138 /nfs/dbraw/zinc/04/61/38/588046138.db2.gz TZRJVFTXZBZPPR-NSHDSACASA-N 1 2 234.303 0.275 20 30 BCEDLO C#C[C@H]([NH2+]Cc1cncnc1OC)[C@@H]1CCCO1 ZINC000842700497 588054153 /nfs/dbraw/zinc/05/41/53/588054153.db2.gz ZTQNTEISYSCUJY-RYUDHWBXSA-N 1 2 247.298 0.756 20 30 BCEDLO N#C[C@@H]1C[NH2+]C[C@H]1NC(=O)C(F)(F)C(F)F ZINC000843463156 588112904 /nfs/dbraw/zinc/11/29/04/588112904.db2.gz UXZYXVWRNKJFQY-RFZPGFLSSA-N 1 2 239.172 0.115 20 30 BCEDLO C#CCC[NH+]1CCN(C(=O)C2(F)CC2)CC1 ZINC000843781235 588139866 /nfs/dbraw/zinc/13/98/66/588139866.db2.gz SBVYJBSAYWKUMF-UHFFFAOYSA-N 1 2 224.279 0.656 20 30 BCEDLO C[C@H]1CC(NC(=O)[C@@H]2CCc3c[nH+]cn3C2)=NO1 ZINC000844136788 588169598 /nfs/dbraw/zinc/16/95/98/588169598.db2.gz IUKSGCHQMADISE-DTWKUNHWSA-N 1 2 248.286 0.684 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)c1cnsn1 ZINC000844529565 588200800 /nfs/dbraw/zinc/20/08/00/588200800.db2.gz UHSFEYSVLRIVLD-SECBINFHSA-N 1 2 239.304 0.112 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)[C@@H]1CC1(C)C ZINC000844529945 588200833 /nfs/dbraw/zinc/20/08/33/588200833.db2.gz YGQPYEWVYPQKEN-JOYOIKCWSA-N 1 2 223.320 0.993 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)c1cnsn1 ZINC000844529566 588200907 /nfs/dbraw/zinc/20/09/07/588200907.db2.gz UHSFEYSVLRIVLD-VIFPVBQESA-N 1 2 239.304 0.112 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)/C=C(\C)COC)CC1 ZINC000845501633 588231092 /nfs/dbraw/zinc/23/10/92/588231092.db2.gz UZXQNUIUMLZREM-ZRDIBKRKSA-N 1 2 236.315 0.357 20 30 BCEDLO C=C[C@@H](C)ONC(=O)NCc1c[nH+]cn1C ZINC000845619873 588236959 /nfs/dbraw/zinc/23/69/59/588236959.db2.gz NNKKGKKTQKFUOZ-MRVPVSSYSA-N 1 2 224.264 0.725 20 30 BCEDLO CCONC(=O)C[NH2+][C@@H]1CC[C@H](C#N)C1 ZINC000846090981 588256100 /nfs/dbraw/zinc/25/61/00/588256100.db2.gz HDZFNGVMTBILNT-DTWKUNHWSA-N 1 2 211.265 0.336 20 30 BCEDLO C=C[C@H](C)ONC(=O)CCn1cc[nH+]c1 ZINC000846552108 588276076 /nfs/dbraw/zinc/27/60/76/588276076.db2.gz ZYEBYXDFBYBJKM-VIFPVBQESA-N 1 2 209.249 0.896 20 30 BCEDLO C=C[C@@H](C)ONC(=O)CCc1c[nH+]c[nH]1 ZINC000846554463 588276764 /nfs/dbraw/zinc/27/67/64/588276764.db2.gz JCCDWRRDFHEJEI-MRVPVSSYSA-N 1 2 209.249 0.965 20 30 BCEDLO C=C[C@@H](C)ONC(=O)CCc1c[nH]c[nH+]1 ZINC000846554463 588276765 /nfs/dbraw/zinc/27/67/65/588276765.db2.gz JCCDWRRDFHEJEI-MRVPVSSYSA-N 1 2 209.249 0.965 20 30 BCEDLO C=CCCn1cc(C[N@H+]2C[C@@H]3C[C@]3(CO)C2)nn1 ZINC000846866096 588294233 /nfs/dbraw/zinc/29/42/33/588294233.db2.gz BHAFZJOIZGNDCB-WCQYABFASA-N 1 2 248.330 0.668 20 30 BCEDLO C=CCCn1cc(C[N@@H+]2C[C@@H]3C[C@]3(CO)C2)nn1 ZINC000846866096 588294234 /nfs/dbraw/zinc/29/42/34/588294234.db2.gz BHAFZJOIZGNDCB-WCQYABFASA-N 1 2 248.330 0.668 20 30 BCEDLO C#C[C@@H]1CCC[N@@H+]([C@H](C)c2nnnn2C)C1 ZINC000847018717 588301781 /nfs/dbraw/zinc/30/17/81/588301781.db2.gz MEZSZEOKKRVFPH-NXEZZACHSA-N 1 2 219.292 0.616 20 30 BCEDLO C#C[C@@H]1CCC[N@H+]([C@H](C)c2nnnn2C)C1 ZINC000847018717 588301782 /nfs/dbraw/zinc/30/17/82/588301782.db2.gz MEZSZEOKKRVFPH-NXEZZACHSA-N 1 2 219.292 0.616 20 30 BCEDLO C#C[C@H]1CCC[N@@H+](Cc2nnnn2C)C1 ZINC000847026471 588304132 /nfs/dbraw/zinc/30/41/32/588304132.db2.gz ZJFXQXJPBRKSBJ-VIFPVBQESA-N 1 2 205.265 0.055 20 30 BCEDLO C#C[C@H]1CCC[N@H+](Cc2nnnn2C)C1 ZINC000847026471 588304133 /nfs/dbraw/zinc/30/41/33/588304133.db2.gz ZJFXQXJPBRKSBJ-VIFPVBQESA-N 1 2 205.265 0.055 20 30 BCEDLO C=C(Br)C[NH2+][C@@]1(C(N)=O)CCOC1 ZINC000847052267 588304873 /nfs/dbraw/zinc/30/48/73/588304873.db2.gz KSDCZDLPAVNCBT-QMMMGPOBSA-N 1 2 249.108 0.129 20 30 BCEDLO C#C[C@@H]1CCCN(C(=O)NCc2[nH+]ccn2C)C1 ZINC000847310585 588310660 /nfs/dbraw/zinc/31/06/60/588310660.db2.gz KXLMMGYPGTYFRF-LLVKDONJSA-N 1 2 246.314 0.975 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@](C)(CC)CO)CC1 ZINC000847489647 588314099 /nfs/dbraw/zinc/31/40/99/588314099.db2.gz RHXJUTZXXYOVCS-CYBMUJFWSA-N 1 2 238.331 0.172 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)/C=C/OCC)CC1 ZINC000847489885 588314306 /nfs/dbraw/zinc/31/43/06/588314306.db2.gz VHHBCKPCHDLXMA-VZUCSPMQSA-N 1 2 222.288 0.314 20 30 BCEDLO C#CCC[C@H](O)CNC(=O)[C@H](C)Cc1c[nH+]c[nH]1 ZINC000848035545 588348964 /nfs/dbraw/zinc/34/89/64/588348964.db2.gz XVKWTPQLETWREP-PWSUYJOCSA-N 1 2 249.314 0.479 20 30 BCEDLO C#CCC[C@H](O)CNC(=O)[C@H](C)Cc1c[nH]c[nH+]1 ZINC000848035545 588348966 /nfs/dbraw/zinc/34/89/66/588348966.db2.gz XVKWTPQLETWREP-PWSUYJOCSA-N 1 2 249.314 0.479 20 30 BCEDLO Cn1cnc(C=NNCCCn2cc[nH+]c2)c1 ZINC000848416921 588381849 /nfs/dbraw/zinc/38/18/49/588381849.db2.gz DAPKWVBZRJJSJR-UHFFFAOYSA-N 1 2 232.291 0.630 20 30 BCEDLO Cn1ccc(C=NNCCCn2cc[nH+]c2)n1 ZINC000848416408 588381883 /nfs/dbraw/zinc/38/18/83/588381883.db2.gz KLTJKEAQFFBGGB-UHFFFAOYSA-N 1 2 232.291 0.630 20 30 BCEDLO Cc1[nH]cnc1C=NNCCCn1cc[nH+]c1 ZINC000848418324 588382225 /nfs/dbraw/zinc/38/22/25/588382225.db2.gz LWPOYWQSKWEFIV-UHFFFAOYSA-N 1 2 232.291 0.928 20 30 BCEDLO Cc1nc[nH]c1C=NNCCCn1cc[nH+]c1 ZINC000848418324 588382227 /nfs/dbraw/zinc/38/22/27/588382227.db2.gz LWPOYWQSKWEFIV-UHFFFAOYSA-N 1 2 232.291 0.928 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[NH2+][C@H](C)c1cscn1 ZINC000849323119 588472268 /nfs/dbraw/zinc/47/22/68/588472268.db2.gz NYHHEKJBFMLSGU-RKDXNWHRSA-N 1 2 237.328 0.932 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1nn(CC)nc1C ZINC000850410829 588544793 /nfs/dbraw/zinc/54/47/93/588544793.db2.gz XBGXIGJVPJFEMG-SECBINFHSA-N 1 2 210.281 0.243 20 30 BCEDLO C=CC[N@@H+](CCC(=O)OC)CC(=O)OCC ZINC000110071844 588610109 /nfs/dbraw/zinc/61/01/09/588610109.db2.gz WFOFUVPSNCQYAP-UHFFFAOYSA-N 1 2 229.276 0.601 20 30 BCEDLO C=CC[N@H+](CCC(=O)OC)CC(=O)OCC ZINC000110071844 588610110 /nfs/dbraw/zinc/61/01/10/588610110.db2.gz WFOFUVPSNCQYAP-UHFFFAOYSA-N 1 2 229.276 0.601 20 30 BCEDLO C=CCN(CC(=O)OCC)Cc1cn(C)c[nH+]1 ZINC000851737465 588620956 /nfs/dbraw/zinc/62/09/56/588620956.db2.gz DQYKSYAZLGUXRG-UHFFFAOYSA-N 1 2 237.303 0.971 20 30 BCEDLO C#CCOCC[N@@H+](C)[C@H](C)CS(C)(=O)=O ZINC000851770133 588625177 /nfs/dbraw/zinc/62/51/77/588625177.db2.gz YZRZROWOFJNHIV-SNVBAGLBSA-N 1 2 233.333 0.001 20 30 BCEDLO C#CCOCC[N@H+](C)[C@H](C)CS(C)(=O)=O ZINC000851770133 588625178 /nfs/dbraw/zinc/62/51/78/588625178.db2.gz YZRZROWOFJNHIV-SNVBAGLBSA-N 1 2 233.333 0.001 20 30 BCEDLO C#CCOCC[N@@H+]1CCO[C@H](C(F)(F)F)C1 ZINC000851781146 588627245 /nfs/dbraw/zinc/62/72/45/588627245.db2.gz OMRRRMIBTODPHG-VIFPVBQESA-N 1 2 237.221 0.899 20 30 BCEDLO C#CCOCC[N@H+]1CCO[C@H](C(F)(F)F)C1 ZINC000851781146 588627246 /nfs/dbraw/zinc/62/72/46/588627246.db2.gz OMRRRMIBTODPHG-VIFPVBQESA-N 1 2 237.221 0.899 20 30 BCEDLO C#CC[NH+](CC#C)[C@@H]1CCN(CC)C1=O ZINC000851793717 588629086 /nfs/dbraw/zinc/62/90/86/588629086.db2.gz HYBIYDOBRPXRBY-LLVKDONJSA-N 1 2 204.273 0.176 20 30 BCEDLO C#CC[NH+](CC#C)[C@H]1CCN(CC)C1=O ZINC000851793718 588629203 /nfs/dbraw/zinc/62/92/03/588629203.db2.gz HYBIYDOBRPXRBY-NSHDSACASA-N 1 2 204.273 0.176 20 30 BCEDLO C#CCOCC[NH2+][C@@H](C(=O)OC)C(C)(C)C ZINC000851854810 588635454 /nfs/dbraw/zinc/63/54/54/588635454.db2.gz WKUVENVRFILVLT-JTQLQIEISA-N 1 2 227.304 0.814 20 30 BCEDLO C#CCCN1CC[NH+]([C@H]2CCN(CC)C2=O)CC1 ZINC000851872511 588637735 /nfs/dbraw/zinc/63/77/35/588637735.db2.gz FXEBCTRESQIUMI-ZDUSSCGKSA-N 1 2 249.358 0.248 20 30 BCEDLO C#CCOCC[NH2+][C@H](C(=O)OC)C(C)C ZINC000851928550 588644805 /nfs/dbraw/zinc/64/48/05/588644805.db2.gz VGRZRENQRKJVTD-JTQLQIEISA-N 1 2 213.277 0.423 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1cc(OC)no1)[C@@H]1CCCO1 ZINC000851950815 588646895 /nfs/dbraw/zinc/64/68/95/588646895.db2.gz RXHSRUKKORHAKJ-MNOVXSKESA-N 1 2 236.271 0.954 20 30 BCEDLO C#CCOCC[N@@H+](C)Cc1nncn1C(C)C ZINC000852080035 588660517 /nfs/dbraw/zinc/66/05/17/588660517.db2.gz TYAQCSLQHVZKDZ-UHFFFAOYSA-N 1 2 236.319 0.941 20 30 BCEDLO C#CCOCC[N@H+](C)Cc1nncn1C(C)C ZINC000852080035 588660518 /nfs/dbraw/zinc/66/05/18/588660518.db2.gz TYAQCSLQHVZKDZ-UHFFFAOYSA-N 1 2 236.319 0.941 20 30 BCEDLO C#C[C@](C)(CC)[NH2+]Cc1nnnn1C1CC1 ZINC000852097109 588662220 /nfs/dbraw/zinc/66/22/20/588662220.db2.gz LMHDODPKJNOSHB-LLVKDONJSA-N 1 2 219.292 0.900 20 30 BCEDLO C#C[C@](C)(CC)[NH2+]Cc1nccc(N)n1 ZINC000852101108 588663221 /nfs/dbraw/zinc/66/32/21/588663221.db2.gz MEQIOAJLNUCMIM-LLVKDONJSA-N 1 2 204.277 0.950 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1C[C@H]1CCC(=O)O1 ZINC000852161119 588666219 /nfs/dbraw/zinc/66/62/19/588666219.db2.gz FOTWQCIBFIPRAF-VHSXEESVSA-N 1 2 209.245 0.026 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1C[C@H]1CCC(=O)O1 ZINC000852161119 588666220 /nfs/dbraw/zinc/66/62/20/588666220.db2.gz FOTWQCIBFIPRAF-VHSXEESVSA-N 1 2 209.245 0.026 20 30 BCEDLO C#CCC[NH2+][C@](C)(CCF)C(=O)OC ZINC000852576486 588691818 /nfs/dbraw/zinc/69/18/18/588691818.db2.gz CKRWWAWWRJDMTD-SNVBAGLBSA-N 1 2 201.241 0.891 20 30 BCEDLO C#CCC[N@@H+](CCOC)Cc1ncnn1CC ZINC000852749201 588698556 /nfs/dbraw/zinc/69/85/56/588698556.db2.gz SFDIPWQWULJDAP-UHFFFAOYSA-N 1 2 236.319 0.770 20 30 BCEDLO C#CCC[N@H+](CCOC)Cc1ncnn1CC ZINC000852749201 588698557 /nfs/dbraw/zinc/69/85/57/588698557.db2.gz SFDIPWQWULJDAP-UHFFFAOYSA-N 1 2 236.319 0.770 20 30 BCEDLO C#CC[C@@H](NCc1[nH]c(C)c(C)[nH+]1)C(=O)OC ZINC000862390752 589207724 /nfs/dbraw/zinc/20/77/24/589207724.db2.gz CFKZFHLCZORMBI-SNVBAGLBSA-N 1 2 235.287 0.681 20 30 BCEDLO C#CCC(C)(C)C(=O)NC[C@H]1COCC[N@H+]1C ZINC000862972173 589249813 /nfs/dbraw/zinc/24/98/13/589249813.db2.gz YVZAXFIUYIAYAE-NSHDSACASA-N 1 2 238.331 0.483 20 30 BCEDLO C#CCC(C)(C)C(=O)NC[C@H]1COCC[N@@H+]1C ZINC000862972173 589249814 /nfs/dbraw/zinc/24/98/14/589249814.db2.gz YVZAXFIUYIAYAE-NSHDSACASA-N 1 2 238.331 0.483 20 30 BCEDLO CN(C)c1c(C=[NH+]NCCO)ccc(F)c1F ZINC000863115817 589259335 /nfs/dbraw/zinc/25/93/35/589259335.db2.gz ZJKUBMPVCPQTIN-UHFFFAOYSA-N 1 2 243.257 0.947 20 30 BCEDLO CC(=NNCC(C)(C)O)c1cn(C)c(C)[nH+]1 ZINC000863139343 589262680 /nfs/dbraw/zinc/26/26/80/589262680.db2.gz RKDSGNJJVXKXCV-UHFFFAOYSA-N 1 2 224.308 0.813 20 30 BCEDLO C#CC[C@H](CCOC)NC(=O)CCc1[nH]cc[nH+]1 ZINC000863781270 589317208 /nfs/dbraw/zinc/31/72/08/589317208.db2.gz KYSCVMPLMUIEBP-LLVKDONJSA-N 1 2 249.314 0.887 20 30 BCEDLO C=C1CC(C)(C(=O)N2CC[N@@H+](C)[C@@H](CO)C2)C1 ZINC000864079361 589341148 /nfs/dbraw/zinc/34/11/48/589341148.db2.gz WVFOESZFFXYYMF-LLVKDONJSA-N 1 2 238.331 0.478 20 30 BCEDLO C=C1CC(C)(C(=O)N2CC[N@H+](C)[C@@H](CO)C2)C1 ZINC000864079361 589341150 /nfs/dbraw/zinc/34/11/50/589341150.db2.gz WVFOESZFFXYYMF-LLVKDONJSA-N 1 2 238.331 0.478 20 30 BCEDLO C[NH+]1CCN(C(=O)[C@]2(C#N)CCCOC2)CC1 ZINC000864381522 589356878 /nfs/dbraw/zinc/35/68/78/589356878.db2.gz BOVHCOGSDFDINZ-LBPRGKRZSA-N 1 2 237.303 0.081 20 30 BCEDLO C#CCNC(=O)[C@H]1CCC[N@@H+](CC(F)F)C1 ZINC000864551598 589378580 /nfs/dbraw/zinc/37/85/80/589378580.db2.gz ZZDKYHSIKVNPSF-VIFPVBQESA-N 1 2 230.258 0.713 20 30 BCEDLO C#CCNC(=O)[C@H]1CCC[N@H+](CC(F)F)C1 ZINC000864551598 589378582 /nfs/dbraw/zinc/37/85/82/589378582.db2.gz ZZDKYHSIKVNPSF-VIFPVBQESA-N 1 2 230.258 0.713 20 30 BCEDLO C#CCNC(=O)[C@@H]1CCC[N@@H+](CC(F)F)C1 ZINC000864551597 589378705 /nfs/dbraw/zinc/37/87/05/589378705.db2.gz ZZDKYHSIKVNPSF-SECBINFHSA-N 1 2 230.258 0.713 20 30 BCEDLO C#CCNC(=O)[C@@H]1CCC[N@H+](CC(F)F)C1 ZINC000864551597 589378707 /nfs/dbraw/zinc/37/87/07/589378707.db2.gz ZZDKYHSIKVNPSF-SECBINFHSA-N 1 2 230.258 0.713 20 30 BCEDLO N#CCN(C(=O)/C=C\C[NH+]1CCOCC1)C1CC1 ZINC000864999326 589404110 /nfs/dbraw/zinc/40/41/10/589404110.db2.gz TZFVZBYNHMDWKJ-UPHRSURJSA-N 1 2 249.314 0.389 20 30 BCEDLO CC[C@H](C#N)NC(=O)/C=C\C[NH+]1CCOCC1 ZINC000865083459 589408367 /nfs/dbraw/zinc/40/83/67/589408367.db2.gz XOIMLZUZWUJEJM-DLRQAJBASA-N 1 2 237.303 0.293 20 30 BCEDLO C[C@@H](CC#N)N(C)C(=O)[C@H](O)c1c[nH+]c[nH]1 ZINC000865164456 589412379 /nfs/dbraw/zinc/41/23/79/589412379.db2.gz FMKWRRSXVSGBNR-IONNQARKSA-N 1 2 222.248 0.204 20 30 BCEDLO N#C[C@H](NC(=O)/C=C\C[NH+]1CCOCC1)C1CC1 ZINC000865633387 589453166 /nfs/dbraw/zinc/45/31/66/589453166.db2.gz CMVAZKGIQGILET-BIOMNHJASA-N 1 2 249.314 0.293 20 30 BCEDLO N#C[C@@H](NC(=O)/C=C/C[NH+]1CCOCC1)C1CC1 ZINC000865633390 589453291 /nfs/dbraw/zinc/45/32/91/589453291.db2.gz CMVAZKGIQGILET-YYRQZUAOSA-N 1 2 249.314 0.293 20 30 BCEDLO C#CC1CCN(c2nc(C)[nH+]c(N)n2)CC1 ZINC000865900034 589467738 /nfs/dbraw/zinc/46/77/38/589467738.db2.gz DPKYGPFIVPRWPT-UHFFFAOYSA-N 1 2 217.276 0.612 20 30 BCEDLO C#CC1CCN(c2nc(N)nc(C)[nH+]2)CC1 ZINC000865900034 589467739 /nfs/dbraw/zinc/46/77/39/589467739.db2.gz DPKYGPFIVPRWPT-UHFFFAOYSA-N 1 2 217.276 0.612 20 30 BCEDLO C#CCCCNC(=O)/C=C\C[NH+]1CCOCC1 ZINC000866133559 589477769 /nfs/dbraw/zinc/47/77/69/589477769.db2.gz UTTZYJWTOVJVGG-WAYWQWQTSA-N 1 2 236.315 0.404 20 30 BCEDLO C[C@@H]([NH2+]CCO)c1cccc(C#N)c1O ZINC000866217399 589481276 /nfs/dbraw/zinc/48/12/76/589481276.db2.gz YKMZAACIARSXGL-MRVPVSSYSA-N 1 2 206.245 0.907 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)Cc2ccoc2)CC1 ZINC000121203673 589517917 /nfs/dbraw/zinc/51/79/17/589517917.db2.gz ZTXGJXUNEYPEAA-UHFFFAOYSA-N 1 2 232.283 0.600 20 30 BCEDLO C#C[C@@H](C)NC(=O)/C=C\C[NH+]1CCOCC1 ZINC000867501236 589523092 /nfs/dbraw/zinc/52/30/92/589523092.db2.gz FHACJUDEGKTAHX-DOGVGXBMSA-N 1 2 222.288 0.013 20 30 BCEDLO C=CCN(C)C(=O)/C=C/C[NH+]1CCOCC1 ZINC000867530781 589524471 /nfs/dbraw/zinc/52/44/71/589524471.db2.gz DUDKHAPEMJSUNM-SNAWJCMRSA-N 1 2 224.304 0.519 20 30 BCEDLO C=CC[C@H]1CCN(C(=O)[C@@H](O)c2c[nH+]c[nH]2)C1 ZINC000869395362 589603256 /nfs/dbraw/zinc/60/32/56/589603256.db2.gz WJLKDYGQRSPJIT-ONGXEEELSA-N 1 2 235.287 0.868 20 30 BCEDLO CC#CC(=O)N1CCN(C)c2[nH+]cccc2C1 ZINC000872310250 589909053 /nfs/dbraw/zinc/90/90/53/589909053.db2.gz TVCHYRWTFXLZNN-UHFFFAOYSA-N 1 2 229.283 0.883 20 30 BCEDLO C[C@H](CO)N(C)N=Cc1c[nH]c2nc[nH+]cc12 ZINC000872384077 589928838 /nfs/dbraw/zinc/92/88/38/589928838.db2.gz CLUDVQJRAGWZAM-MRVPVSSYSA-N 1 2 233.275 0.556 20 30 BCEDLO CCc1c[nH]c(CC(=O)N[C@@H](C#N)C2CC2)[nH+]1 ZINC000874447603 590111504 /nfs/dbraw/zinc/11/15/04/590111504.db2.gz GXHFGRJCKBVZQX-JTQLQIEISA-N 1 2 232.287 0.933 20 30 BCEDLO CC[C@@H]1COCC[N@@H+]1CCNC(=O)[C@H](C)C#N ZINC000874701730 590124351 /nfs/dbraw/zinc/12/43/51/590124351.db2.gz BSFQYUWEFRMKOU-GHMZBOCLSA-N 1 2 239.319 0.373 20 30 BCEDLO CC[C@@H]1COCC[N@H+]1CCNC(=O)[C@H](C)C#N ZINC000874701730 590124352 /nfs/dbraw/zinc/12/43/52/590124352.db2.gz BSFQYUWEFRMKOU-GHMZBOCLSA-N 1 2 239.319 0.373 20 30 BCEDLO C=CCNC(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000874983348 590158450 /nfs/dbraw/zinc/15/84/50/590158450.db2.gz ZZLYYSJGYMUGED-MRVPVSSYSA-N 1 2 206.249 0.293 20 30 BCEDLO C#CCCCNC(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000875318522 590162631 /nfs/dbraw/zinc/16/26/31/590162631.db2.gz RLQPDCNNRGKNKH-SNVBAGLBSA-N 1 2 232.287 0.520 20 30 BCEDLO Cc1ccnn1CC(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000875704247 590169057 /nfs/dbraw/zinc/16/90/57/590169057.db2.gz CEZSBCLYOKFOOF-GFCCVEGCSA-N 1 2 249.318 0.152 20 30 BCEDLO C#C[C@H](C)NC(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000875720439 590169474 /nfs/dbraw/zinc/16/94/74/590169474.db2.gz NBJMTOSWFZBNOK-IUCAKERBSA-N 1 2 218.260 0.129 20 30 BCEDLO C#CC[N@H+](CC)Cc1cn(C[C@H]2CCOC2)nn1 ZINC000876639019 590225271 /nfs/dbraw/zinc/22/52/71/590225271.db2.gz KGGSQQPEZFMERU-GFCCVEGCSA-N 1 2 248.330 0.770 20 30 BCEDLO C#CC[N@@H+](CC)Cc1cn(C[C@H]2CCOC2)nn1 ZINC000876639019 590225270 /nfs/dbraw/zinc/22/52/70/590225270.db2.gz KGGSQQPEZFMERU-GFCCVEGCSA-N 1 2 248.330 0.770 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)Cc1cc(C(=O)OC)no1 ZINC000877480527 590336774 /nfs/dbraw/zinc/33/67/74/590336774.db2.gz YAOCGSFEFTXNTI-QMMMGPOBSA-N 1 2 222.244 0.915 20 30 BCEDLO C#C[C@H](C)[N@H+](C)Cc1cc(C(=O)OC)no1 ZINC000877480527 590336776 /nfs/dbraw/zinc/33/67/76/590336776.db2.gz YAOCGSFEFTXNTI-QMMMGPOBSA-N 1 2 222.244 0.915 20 30 BCEDLO C#CC[C@H]([NH2+]C[C@H](OC)C1CC1)C(=O)OC ZINC000877582793 590366557 /nfs/dbraw/zinc/36/65/57/590366557.db2.gz HPWVRRPYYVGICS-QWRGUYRKSA-N 1 2 225.288 0.566 20 30 BCEDLO COC(=O)CCN(CC#N)Cc1[nH]cc(C)[nH+]1 ZINC000877710702 590398641 /nfs/dbraw/zinc/39/86/41/590398641.db2.gz SSBLCSAGJWYSGB-UHFFFAOYSA-N 1 2 236.275 0.607 20 30 BCEDLO C=CC[C@@H]([NH2+][C@@H](C)Cn1cccn1)C(=O)OC ZINC000878079533 590488171 /nfs/dbraw/zinc/48/81/71/590488171.db2.gz XHOHLIANKCKNDB-WDEREUQCSA-N 1 2 237.303 0.979 20 30 BCEDLO C[C@@H](C#N)C[N@H+](CCn1cnnn1)C1CC1 ZINC000878298149 590536742 /nfs/dbraw/zinc/53/67/42/590536742.db2.gz BIGWWPOIBXOXDQ-VIFPVBQESA-N 1 2 220.280 0.297 20 30 BCEDLO C[C@@H](C#N)C[N@@H+](CCn1cnnn1)C1CC1 ZINC000878298149 590536743 /nfs/dbraw/zinc/53/67/43/590536743.db2.gz BIGWWPOIBXOXDQ-VIFPVBQESA-N 1 2 220.280 0.297 20 30 BCEDLO C=CC[N@H+](Cc1nnc2c(=O)[nH]ccn12)C1CC1 ZINC000878341988 590551751 /nfs/dbraw/zinc/55/17/51/590551751.db2.gz MOZBVGLOJAXGTC-UHFFFAOYSA-N 1 2 245.286 0.568 20 30 BCEDLO C=CC[N@@H+](Cc1nnc2c(=O)[nH]ccn12)C1CC1 ZINC000878341988 590551754 /nfs/dbraw/zinc/55/17/54/590551754.db2.gz MOZBVGLOJAXGTC-UHFFFAOYSA-N 1 2 245.286 0.568 20 30 BCEDLO C=C(C)C[N@@H+](C)Cc1nnc2c(=O)n(C)ccn12 ZINC000878383574 590557578 /nfs/dbraw/zinc/55/75/78/590557578.db2.gz SWZHFOKGXWMRMA-UHFFFAOYSA-N 1 2 247.302 0.436 20 30 BCEDLO C=C(C)C[N@H+](C)Cc1nnc2c(=O)n(C)ccn12 ZINC000878383574 590557581 /nfs/dbraw/zinc/55/75/81/590557581.db2.gz SWZHFOKGXWMRMA-UHFFFAOYSA-N 1 2 247.302 0.436 20 30 BCEDLO C[C@@H]1CN(C)C(=O)C[N@@H+]1CC1(CC#N)CC1 ZINC000878482164 590575891 /nfs/dbraw/zinc/57/58/91/590575891.db2.gz LNPXWYFTNWASBL-SNVBAGLBSA-N 1 2 221.304 0.843 20 30 BCEDLO C[C@@H]1CN(C)C(=O)C[N@H+]1CC1(CC#N)CC1 ZINC000878482164 590575895 /nfs/dbraw/zinc/57/58/95/590575895.db2.gz LNPXWYFTNWASBL-SNVBAGLBSA-N 1 2 221.304 0.843 20 30 BCEDLO C=CC[C@H]([NH2+][C@@H](C)COC)C(=O)OC ZINC000878562442 590592502 /nfs/dbraw/zinc/59/25/02/590592502.db2.gz YDYCMDCIKMEKDT-IUCAKERBSA-N 1 2 201.266 0.729 20 30 BCEDLO C#CCCCCC[NH2+][C@@](C)(CO)C(=O)OC ZINC000878700122 590612149 /nfs/dbraw/zinc/61/21/49/590612149.db2.gz NIXQZSUIQWMBKQ-LBPRGKRZSA-N 1 2 227.304 0.694 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@H+](C)CCNC(C)=O ZINC000878763017 590619746 /nfs/dbraw/zinc/61/97/46/590619746.db2.gz QILVFCFHRGKJKP-SNVBAGLBSA-N 1 2 228.292 0.172 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@@H+](C)CCNC(C)=O ZINC000878763017 590619748 /nfs/dbraw/zinc/61/97/48/590619748.db2.gz QILVFCFHRGKJKP-SNVBAGLBSA-N 1 2 228.292 0.172 20 30 BCEDLO C#CC[NH2+][C@H](c1nccn1C)C(C)(C)CO ZINC000878875054 590636319 /nfs/dbraw/zinc/63/63/19/590636319.db2.gz WIAGRZZBWIHVKO-SNVBAGLBSA-N 1 2 221.304 0.703 20 30 BCEDLO C#CC[N@@H+](CC(=O)N[C@H](C)CC)C1CSC1 ZINC000878913114 590649063 /nfs/dbraw/zinc/64/90/63/590649063.db2.gz BMOGSXPVKLVXSL-SNVBAGLBSA-N 1 2 240.372 0.952 20 30 BCEDLO C#CC[N@H+](CC(=O)N[C@H](C)CC)C1CSC1 ZINC000878913114 590649068 /nfs/dbraw/zinc/64/90/68/590649068.db2.gz BMOGSXPVKLVXSL-SNVBAGLBSA-N 1 2 240.372 0.952 20 30 BCEDLO CO[C@H]1C[N@H+](CCO[C@H](C)C#N)CCO1 ZINC000878970173 590664584 /nfs/dbraw/zinc/66/45/84/590664584.db2.gz JZATUGMHYIZKFS-NXEZZACHSA-N 1 2 214.265 0.220 20 30 BCEDLO CO[C@H]1C[N@@H+](CCO[C@H](C)C#N)CCO1 ZINC000878970173 590664588 /nfs/dbraw/zinc/66/45/88/590664588.db2.gz JZATUGMHYIZKFS-NXEZZACHSA-N 1 2 214.265 0.220 20 30 BCEDLO N#CCC[NH+]1CCC([C@H](F)C(N)=O)CC1 ZINC000879049290 590687099 /nfs/dbraw/zinc/68/70/99/590687099.db2.gz CHPSACHDBOIDPO-VIFPVBQESA-N 1 2 213.256 0.435 20 30 BCEDLO C#CC[C@H](CO)NC(=O)Nc1cc[nH+]cc1C ZINC000879072548 590691777 /nfs/dbraw/zinc/69/17/77/590691777.db2.gz DSBGJJNGLAKISA-SNVBAGLBSA-N 1 2 233.271 0.318 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1C[C@H](O)CC(C)(C)C1 ZINC000879624025 590826047 /nfs/dbraw/zinc/82/60/47/590826047.db2.gz KVBZJIYZDLQQIE-NXEZZACHSA-N 1 2 227.304 0.807 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1C[C@H](O)CC(C)(C)C1 ZINC000879624025 590826051 /nfs/dbraw/zinc/82/60/51/590826051.db2.gz KVBZJIYZDLQQIE-NXEZZACHSA-N 1 2 227.304 0.807 20 30 BCEDLO C[S@@](=N)(=O)N1CC[NH+](CCCC#N)CC1 ZINC000879939350 590892063 /nfs/dbraw/zinc/89/20/63/590892063.db2.gz NHUVUYKLBVDJOI-HNNXBMFYSA-N 1 2 230.337 0.499 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)c2cc(C)nn2C)CC1 ZINC000128131632 590909847 /nfs/dbraw/zinc/90/98/47/590909847.db2.gz QBHFVWQNFFNAMU-UHFFFAOYSA-N 1 2 246.314 0.120 20 30 BCEDLO C=CC[N@H+]1C[C@]2(C)CS(=O)(=O)C[C@]2(C)C1 ZINC000880017035 590910293 /nfs/dbraw/zinc/91/02/93/590910293.db2.gz ZPHFSKKBAPTUCS-PHIMTYICSA-N 1 2 229.345 0.929 20 30 BCEDLO C=CC[N@@H+]1C[C@]2(C)CS(=O)(=O)C[C@]2(C)C1 ZINC000880017035 590910297 /nfs/dbraw/zinc/91/02/97/590910297.db2.gz ZPHFSKKBAPTUCS-PHIMTYICSA-N 1 2 229.345 0.929 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)c2cnn(C)c2C)CC1 ZINC000128303635 590975825 /nfs/dbraw/zinc/97/58/25/590975825.db2.gz DTOPYOFRLLEJDH-UHFFFAOYSA-N 1 2 246.314 0.120 20 30 BCEDLO N#CCC1(C[N@H+]2CCC(=O)NCC23COC3)CC1 ZINC000880401861 591022841 /nfs/dbraw/zinc/02/28/41/591022841.db2.gz CRMOMEFLYHMSET-UHFFFAOYSA-N 1 2 249.314 0.271 20 30 BCEDLO N#CCC1(C[N@@H+]2CCC(=O)NCC23COC3)CC1 ZINC000880401861 591022844 /nfs/dbraw/zinc/02/28/44/591022844.db2.gz CRMOMEFLYHMSET-UHFFFAOYSA-N 1 2 249.314 0.271 20 30 BCEDLO C#CCC1(O)CC[NH+](Cc2ncnn2CC)CC1 ZINC000880483619 591056992 /nfs/dbraw/zinc/05/69/92/591056992.db2.gz GYFFHNKIUJHBKE-UHFFFAOYSA-N 1 2 248.330 0.648 20 30 BCEDLO N#Cc1cnccc1C[N@H+]1CC=C[C@@H]1CO ZINC000880494887 591074162 /nfs/dbraw/zinc/07/41/62/591074162.db2.gz VLFVXAULRXCPSZ-GFCCVEGCSA-N 1 2 215.256 0.686 20 30 BCEDLO N#Cc1cnccc1C[N@@H+]1CC=C[C@@H]1CO ZINC000880494887 591074166 /nfs/dbraw/zinc/07/41/66/591074166.db2.gz VLFVXAULRXCPSZ-GFCCVEGCSA-N 1 2 215.256 0.686 20 30 BCEDLO C#CCNC(=O)Nc1cc2n(n1)CC[N@@H+](C)C2 ZINC000880809845 591143164 /nfs/dbraw/zinc/14/31/64/591143164.db2.gz JJZWCTLQARCENY-UHFFFAOYSA-N 1 2 233.275 0.083 20 30 BCEDLO C#CCNC(=O)Nc1cc2n(n1)CC[N@H+](C)C2 ZINC000880809845 591143168 /nfs/dbraw/zinc/14/31/68/591143168.db2.gz JJZWCTLQARCENY-UHFFFAOYSA-N 1 2 233.275 0.083 20 30 BCEDLO C=C[C@](C)(O)c1cn(CCCn2cc[nH+]c2)nn1 ZINC000881301084 591183865 /nfs/dbraw/zinc/18/38/65/591183865.db2.gz SGCKZTGTGRLOAC-LBPRGKRZSA-N 1 2 247.302 0.958 20 30 BCEDLO C#CC1(F)CN(C(=O)[C@@H]2CCc3[nH+]c[nH]c3C2)C1 ZINC000881938103 591280265 /nfs/dbraw/zinc/28/02/65/591280265.db2.gz XBJJRYNUXUVGKK-SECBINFHSA-N 1 2 247.273 0.698 20 30 BCEDLO C#CC1(F)CN(C(=O)[C@@H]2CCc3[nH]c[nH+]c3C2)C1 ZINC000881938103 591280266 /nfs/dbraw/zinc/28/02/66/591280266.db2.gz XBJJRYNUXUVGKK-SECBINFHSA-N 1 2 247.273 0.698 20 30 BCEDLO Cc1[nH+]cnc(NCCn2cnc(C#N)n2)c1C ZINC000882352066 591336459 /nfs/dbraw/zinc/33/64/59/591336459.db2.gz IDEQBBBABJVEOB-UHFFFAOYSA-N 1 2 243.274 0.669 20 30 BCEDLO COc1ccc(CO[NH+]=C(N)CO)cc1C#N ZINC000883011702 591510827 /nfs/dbraw/zinc/51/08/27/591510827.db2.gz GJQRQVCXNXKZEK-UHFFFAOYSA-N 1 2 235.243 0.558 20 30 BCEDLO COc1ccc(C#N)cc1CO[NH+]=C(N)CO ZINC000883011648 591511067 /nfs/dbraw/zinc/51/10/67/591511067.db2.gz DLWXSCHCDUQBRD-UHFFFAOYSA-N 1 2 235.243 0.558 20 30 BCEDLO C=CCNC(=O)C[NH2+]Cc1nc(C(C)C)c[nH]1 ZINC000883084722 591537575 /nfs/dbraw/zinc/53/75/75/591537575.db2.gz ZXTAWHLBONUTHA-UHFFFAOYSA-N 1 2 236.319 0.925 20 30 BCEDLO C#CC1(F)CN(C(=O)NCc2c[nH+]cn2C)C1 ZINC000883701338 591723407 /nfs/dbraw/zinc/72/34/07/591723407.db2.gz KLFXJWYRVABNMF-UHFFFAOYSA-N 1 2 236.250 0.287 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)N[C@H](C)CC ZINC000884043907 591825128 /nfs/dbraw/zinc/82/51/28/591825128.db2.gz NXOXAKVPCUSEHI-BDAKNGLRSA-N 1 2 228.292 0.348 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)N(CC)CCC ZINC000884069028 591844220 /nfs/dbraw/zinc/84/42/20/591844220.db2.gz OLARCYOVCUHTGL-JTQLQIEISA-N 1 2 242.319 0.692 20 30 BCEDLO CO[C@H](C)C(N)=[NH+]OC[C@H](O)COC(C)C ZINC000133790786 591857706 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/nfs/dbraw/zinc/43/65/97/592436597.db2.gz PDZDGWLPNXHHPZ-JTQLQIEISA-N 1 2 245.344 0.779 20 30 BCEDLO C=CCOCC[N@@H+]1CCSC[C@H]1C(=O)OC ZINC000887077582 592436604 /nfs/dbraw/zinc/43/66/04/592436604.db2.gz PDZDGWLPNXHHPZ-JTQLQIEISA-N 1 2 245.344 0.779 20 30 BCEDLO CC[C@](C)(C#N)C(=O)NCc1cn(C)c[nH+]1 ZINC000890107774 592682537 /nfs/dbraw/zinc/68/25/37/592682537.db2.gz QCFKHKOIUZEBSL-LLVKDONJSA-N 1 2 220.276 0.976 20 30 BCEDLO C#CCOCCC(=O)NCc1cn(C)c[nH+]1 ZINC000890109154 592682958 /nfs/dbraw/zinc/68/29/58/592682958.db2.gz DTJGIGWLEUKVAR-UHFFFAOYSA-N 1 2 221.260 0.076 20 30 BCEDLO C=CCC[C@@H](CO)NC(=O)CNc1cccc[nH+]1 ZINC000909374993 634540501 /nfs/dbraw/zinc/54/05/01/634540501.db2.gz JPEOWAJHBMKQJY-NSHDSACASA-N 1 2 249.314 0.937 20 30 BCEDLO N#C[C@@H]1CCC[N@@H+](C[C@@H]2CCC(=O)O2)C1 ZINC000932153815 635602256 /nfs/dbraw/zinc/60/22/56/635602256.db2.gz BUBFZDHKRCFECH-UWVGGRQHSA-N 1 2 208.261 0.928 20 30 BCEDLO N#C[C@@H]1CCC[N@H+](C[C@@H]2CCC(=O)O2)C1 ZINC000932153815 635602260 /nfs/dbraw/zinc/60/22/60/635602260.db2.gz BUBFZDHKRCFECH-UWVGGRQHSA-N 1 2 208.261 0.928 20 30 BCEDLO Cc1nc(C#N)cc(NCCn2cc[nH+]c2)n1 ZINC000308260734 631229863 /nfs/dbraw/zinc/22/98/63/631229863.db2.gz MGSRWCSGJGSHEF-UHFFFAOYSA-N 1 2 228.259 0.965 20 30 BCEDLO C#CCCNC(=O)NCc1c[nH+]cn1C ZINC000290676990 631422120 /nfs/dbraw/zinc/42/21/20/631422120.db2.gz HPSMEIJLBNLBIM-UHFFFAOYSA-N 1 2 206.249 0.243 20 30 BCEDLO C[C@H](C(=O)NC1(C#N)CCC1)[N@@H+]1CC[C@@H]1CO ZINC000934015411 631607178 /nfs/dbraw/zinc/60/71/78/631607178.db2.gz XUXSEEDFOIDENH-NXEZZACHSA-N 1 2 237.303 0.004 20 30 BCEDLO C[C@H](C(=O)NC1(C#N)CCC1)[N@H+]1CC[C@@H]1CO ZINC000934015411 631607185 /nfs/dbraw/zinc/60/71/85/631607185.db2.gz XUXSEEDFOIDENH-NXEZZACHSA-N 1 2 237.303 0.004 20 30 BCEDLO C[C@@H](C(=O)NC1(C#N)CCC1)[N@@H+]1CC[C@@H]1CO ZINC000934015413 631608058 /nfs/dbraw/zinc/60/80/58/631608058.db2.gz XUXSEEDFOIDENH-VHSXEESVSA-N 1 2 237.303 0.004 20 30 BCEDLO C[C@@H](C(=O)NC1(C#N)CCC1)[N@H+]1CC[C@@H]1CO ZINC000934015413 631608062 /nfs/dbraw/zinc/60/80/62/631608062.db2.gz XUXSEEDFOIDENH-VHSXEESVSA-N 1 2 237.303 0.004 20 30 BCEDLO C#CC1(O)C[NH+](C[C@H](CC(C)C)OC)C1 ZINC000934450618 631841825 /nfs/dbraw/zinc/84/18/25/631841825.db2.gz LOVXLJXAOFWFNB-NSHDSACASA-N 1 2 211.305 0.727 20 30 BCEDLO C=CC[N@@H+]1CCO[C@@]2(CCN(C(=O)CC)C2)C1 ZINC000972186183 631843501 /nfs/dbraw/zinc/84/35/01/631843501.db2.gz FWWAILFOXMNBPR-ZDUSSCGKSA-N 1 2 238.331 0.886 20 30 BCEDLO C=CC[N@H+]1CCO[C@@]2(CCN(C(=O)CC)C2)C1 ZINC000972186183 631843506 /nfs/dbraw/zinc/84/35/06/631843506.db2.gz FWWAILFOXMNBPR-ZDUSSCGKSA-N 1 2 238.331 0.886 20 30 BCEDLO C=CC[C@H]1CC[N@H+]1[C@@H](C)c1nnnn1C ZINC000934462326 631854727 /nfs/dbraw/zinc/85/47/27/631854727.db2.gz SQKZWHSXDQJOOY-IUCAKERBSA-N 1 2 207.281 0.922 20 30 BCEDLO C=CC[C@H]1CC[N@@H+]1[C@@H](C)c1nnnn1C ZINC000934462326 631854729 /nfs/dbraw/zinc/85/47/29/631854729.db2.gz SQKZWHSXDQJOOY-IUCAKERBSA-N 1 2 207.281 0.922 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCOC[C@]1(C)C1CC1 ZINC000934482151 631874936 /nfs/dbraw/zinc/87/49/36/631874936.db2.gz BVIPMGZXKAIJGC-CYBMUJFWSA-N 1 2 238.331 0.790 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCOC[C@]1(C)C1CC1 ZINC000934482151 631874941 /nfs/dbraw/zinc/87/49/41/631874941.db2.gz BVIPMGZXKAIJGC-CYBMUJFWSA-N 1 2 238.331 0.790 20 30 BCEDLO C=CCC1(O)CCN(C(=O)Cc2[nH]cc[nH+]2)CC1 ZINC000924434056 631958469 /nfs/dbraw/zinc/95/84/69/631958469.db2.gz BVDCCLLDFAWUDB-UHFFFAOYSA-N 1 2 249.314 0.882 20 30 BCEDLO COc1ncnc(N)c1C=[NH+]NCC(C)C ZINC000309303496 631997014 /nfs/dbraw/zinc/99/70/14/631997014.db2.gz UTARWVFFFZLQKJ-UHFFFAOYSA-N 1 2 223.280 0.647 20 30 BCEDLO C#CCC[NH+]1CC(N(CC)C(=O)c2ccon2)C1 ZINC000949733046 632415407 /nfs/dbraw/zinc/41/54/07/632415407.db2.gz PUELUFKHFAHMPR-UHFFFAOYSA-N 1 2 247.298 0.844 20 30 BCEDLO C=CCn1cc(C[NH2+][C@H]2C(=O)NCC2(C)C)nn1 ZINC000926612423 632671163 /nfs/dbraw/zinc/67/11/63/632671163.db2.gz ABOHLZMGAQDJNY-JTQLQIEISA-N 1 2 249.318 0.078 20 30 BCEDLO N#C[C@H]1CCCN(C(=O)Cc2[nH]cc[nH+]2)C1 ZINC000928214687 635830323 /nfs/dbraw/zinc/83/03/23/635830323.db2.gz BYBCZGQAFOSPTD-SECBINFHSA-N 1 2 218.260 0.714 20 30 BCEDLO Cn1ncnc1CO[NH+]=C(N)c1ccccc1 ZINC000178302466 633221656 /nfs/dbraw/zinc/22/16/56/633221656.db2.gz BBMJPWYEHYJOJV-UHFFFAOYSA-N 1 2 231.259 0.652 20 30 BCEDLO Cc1ncoc1C[NH2+][C@@H]1CCCN(O)C1=O ZINC000895157522 636100174 /nfs/dbraw/zinc/10/01/74/636100174.db2.gz RDWPEOFLTMEGKS-MRVPVSSYSA-N 1 2 225.248 0.453 20 30 BCEDLO C=C(C)CN[NH+]=Cc1c(N)ncnc1OC ZINC000309264712 633877657 /nfs/dbraw/zinc/87/76/57/633877657.db2.gz JCZGAHDDSDUVKN-UHFFFAOYSA-N 1 2 221.264 0.567 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1cn(C)cn1)[C@H]1CCCO1 ZINC000309520322 633942373 /nfs/dbraw/zinc/94/23/73/633942373.db2.gz TZPPYTAAFQKIDE-VXGBXAGGSA-N 1 2 219.288 0.691 20 30 BCEDLO C=CCC[C@@H](CO)NC(=O)Cc1[nH]cc[nH+]1 ZINC000854886144 634126817 /nfs/dbraw/zinc/12/68/17/634126817.db2.gz KUYRBODVRRRZOU-VIFPVBQESA-N 1 2 223.276 0.396 20 30 BCEDLO CC1(C)C[N@H+](C[C@H](O)CC#N)[C@@H]2COC[C@H]2O1 ZINC000930868000 634144993 /nfs/dbraw/zinc/14/49/93/634144993.db2.gz SWIZYRTYJQMTRE-GMTAPVOTSA-N 1 2 240.303 0.139 20 30 BCEDLO CC1(C)C[N@@H+](C[C@H](O)CC#N)[C@@H]2COC[C@H]2O1 ZINC000930868000 634144994 /nfs/dbraw/zinc/14/49/94/634144994.db2.gz SWIZYRTYJQMTRE-GMTAPVOTSA-N 1 2 240.303 0.139 20 30 BCEDLO C#CC[N@H+]1CCC[C@@H]1CNC(=O)c1cncs1 ZINC001027774579 635146981 /nfs/dbraw/zinc/14/69/81/635146981.db2.gz GYJDHRDEUATPPL-SNVBAGLBSA-N 1 2 249.339 0.971 20 30 BCEDLO C#CC[N@@H+]1CCC[C@@H]1CNC(=O)c1cncs1 ZINC001027774579 635146992 /nfs/dbraw/zinc/14/69/92/635146992.db2.gz GYJDHRDEUATPPL-SNVBAGLBSA-N 1 2 249.339 0.971 20 30 BCEDLO C#CC[N@H+]1CCCN(C(=O)C(F)F)CC1 ZINC000980591086 635239093 /nfs/dbraw/zinc/23/90/93/635239093.db2.gz AFALKMXEBKOXQU-UHFFFAOYSA-N 1 2 216.231 0.419 20 30 BCEDLO C#CC[N@@H+]1CCCN(C(=O)C(F)F)CC1 ZINC000980591086 635239103 /nfs/dbraw/zinc/23/91/03/635239103.db2.gz AFALKMXEBKOXQU-UHFFFAOYSA-N 1 2 216.231 0.419 20 30 BCEDLO C#CC[N@H+]1CCCN(C(=O)[C@H](C)SC)CC1 ZINC000980732900 635265579 /nfs/dbraw/zinc/26/55/79/635265579.db2.gz XZPDXXLYFGRMNC-NSHDSACASA-N 1 2 240.372 0.905 20 30 BCEDLO C#CC[N@@H+]1CCCN(C(=O)[C@H](C)SC)CC1 ZINC000980732900 635265586 /nfs/dbraw/zinc/26/55/86/635265586.db2.gz XZPDXXLYFGRMNC-NSHDSACASA-N 1 2 240.372 0.905 20 30 BCEDLO CC#CC[N@@H+]1CCCN(C(=O)c2cnco2)CC1 ZINC000981713276 635389986 /nfs/dbraw/zinc/38/99/86/635389986.db2.gz IWYNUVOEKMJWDI-UHFFFAOYSA-N 1 2 247.298 0.846 20 30 BCEDLO CC#CC[N@H+]1CCCN(C(=O)c2cnco2)CC1 ZINC000981713276 635389993 /nfs/dbraw/zinc/38/99/93/635389993.db2.gz IWYNUVOEKMJWDI-UHFFFAOYSA-N 1 2 247.298 0.846 20 30 BCEDLO C=CCN(CC(=O)OCC)Cc1c[nH+]cn1C ZINC000168811747 636532305 /nfs/dbraw/zinc/53/23/05/636532305.db2.gz SWUIAOIIBCNSRJ-UHFFFAOYSA-N 1 2 237.303 0.971 20 30 BCEDLO C[C@@H]1[C@@H](NCC#N)CCN1C(=O)Cc1c[nH+]c[nH]1 ZINC000987071997 636622266 /nfs/dbraw/zinc/62/22/66/636622266.db2.gz ZDOBFRKLLYUIJZ-KOLCDFICSA-N 1 2 247.302 0.055 20 30 BCEDLO C#C[C@H](C)NC(=O)c1cc([C@H]2CCC[N@@H+]2C)n[nH]1 ZINC000897434536 636665377 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ZINC000957724025 644748758 /nfs/dbraw/zinc/74/87/58/644748758.db2.gz HPAMDRPATYRWBP-UHFFFAOYSA-N 1 2 245.326 0.725 20 30 BCEDLO C#C[C@H]([NH2+][C@@H](C)c1nncn1C)[C@@H]1CCCO1 ZINC000805749958 644759195 /nfs/dbraw/zinc/75/91/95/644759195.db2.gz CHUGGVIKEAPWQZ-DCAQKATOSA-N 1 2 234.303 0.647 20 30 BCEDLO CC(C[NH+]1Cc2ccccc2C1)=NOCC(N)=O ZINC000792635271 644800809 /nfs/dbraw/zinc/80/08/09/644800809.db2.gz PXJNJFCOKURTOU-UHFFFAOYSA-N 1 2 247.298 0.880 20 30 BCEDLO COC(=O)[C@]1(F)CC[N@H+](CCO[C@@H](C)C#N)C1 ZINC000801925199 644845410 /nfs/dbraw/zinc/84/54/10/644845410.db2.gz HMULJVCGKAYTSB-ONGXEEELSA-N 1 2 244.266 0.502 20 30 BCEDLO COC(=O)[C@]1(F)CC[N@@H+](CCO[C@@H](C)C#N)C1 ZINC000801925199 644845413 /nfs/dbraw/zinc/84/54/13/644845413.db2.gz HMULJVCGKAYTSB-ONGXEEELSA-N 1 2 244.266 0.502 20 30 BCEDLO CCOC(=O)[C@H]1CCC[N@@H+]1CCO[C@@H](C)C#N ZINC000304235026 644878536 /nfs/dbraw/zinc/87/85/36/644878536.db2.gz LYTOLLVIIRRBQZ-WDEREUQCSA-N 1 2 240.303 0.943 20 30 BCEDLO CCOC(=O)[C@H]1CCC[N@H+]1CCO[C@@H](C)C#N ZINC000304235026 644878539 /nfs/dbraw/zinc/87/85/39/644878539.db2.gz LYTOLLVIIRRBQZ-WDEREUQCSA-N 1 2 240.303 0.943 20 30 BCEDLO C[C@@H](C#N)OCC[N@@H+]1CCNC(=O)C1(C)C ZINC000304250416 644882539 /nfs/dbraw/zinc/88/25/39/644882539.db2.gz QUYKDTWPVDQCMG-VIFPVBQESA-N 1 2 225.292 0.125 20 30 BCEDLO C[C@@H](C#N)OCC[N@H+]1CCNC(=O)C1(C)C ZINC000304250416 644882543 /nfs/dbraw/zinc/88/25/43/644882543.db2.gz QUYKDTWPVDQCMG-VIFPVBQESA-N 1 2 225.292 0.125 20 30 BCEDLO CC(C)C#CC(=O)NCCc1[nH]cc[nH+]1 ZINC000827125393 645074510 /nfs/dbraw/zinc/07/45/10/645074510.db2.gz KDWFLUMNDQMJBQ-UHFFFAOYSA-N 1 2 205.261 0.728 20 30 BCEDLO C#CC1CC[NH+](Cc2nnc(C)[nH]2)CC1 ZINC000830351796 645122026 /nfs/dbraw/zinc/12/20/26/645122026.db2.gz WUYKSNGAZBYFQN-UHFFFAOYSA-N 1 2 204.277 0.958 20 30 BCEDLO C=C[C@H](CO)[NH2+][C@H](C)c1nn(CC)nc1C ZINC000926725725 645387402 /nfs/dbraw/zinc/38/74/02/645387402.db2.gz BOOMFGQVURUSFG-PSASIEDQSA-N 1 2 224.308 0.804 20 30 BCEDLO CC#CC(=O)NCc1nc(C[NH+](C)C)cs1 ZINC000927767408 645653297 /nfs/dbraw/zinc/65/32/97/645653297.db2.gz ZKXBBYIKVQMQEY-UHFFFAOYSA-N 1 2 237.328 0.844 20 30 BCEDLO CC[C@H](C[NH+]1CCOCC1)NC(=O)[C@H](C)C#N ZINC000928640514 645852302 /nfs/dbraw/zinc/85/23/02/645852302.db2.gz LDQUWKOSUJKINL-GHMZBOCLSA-N 1 2 239.319 0.373 20 30 BCEDLO CC[C@@H](C[NH+]1CCOCC1)NC(=O)CC#N ZINC000928643492 645853370 /nfs/dbraw/zinc/85/33/70/645853370.db2.gz LKWJRCIFEIBPNQ-JTQLQIEISA-N 1 2 225.292 0.127 20 30 BCEDLO C#CCC[NH2+][C@H](C[C@@H]1CCCO1)C(=O)OC ZINC000886944542 645892628 /nfs/dbraw/zinc/89/26/28/645892628.db2.gz RZRLMXUVKIBQFT-WDEREUQCSA-N 1 2 225.288 0.710 20 30 BCEDLO C=C(CC)CN1C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C1=O ZINC000924917205 646132128 /nfs/dbraw/zinc/13/21/28/646132128.db2.gz MCNSNNAKMDHONI-JTQLQIEISA-N 1 2 248.286 0.839 20 30 BCEDLO C=C(CC)CN1C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C1=O ZINC000924917205 646132130 /nfs/dbraw/zinc/13/21/30/646132130.db2.gz MCNSNNAKMDHONI-JTQLQIEISA-N 1 2 248.286 0.839 20 30 BCEDLO C[C@H](CC#N)[N@H+](C)C[C@@H](O)C1(O)CCCC1 ZINC000929831422 646345689 /nfs/dbraw/zinc/34/56/89/646345689.db2.gz NZDMVWDHPGWFKC-GHMZBOCLSA-N 1 2 226.320 0.886 20 30 BCEDLO C[C@H](CC#N)[N@@H+](C)C[C@@H](O)C1(O)CCCC1 ZINC000929831422 646345693 /nfs/dbraw/zinc/34/56/93/646345693.db2.gz NZDMVWDHPGWFKC-GHMZBOCLSA-N 1 2 226.320 0.886 20 30 BCEDLO CC(C)OC(=O)[C@@H]1CCC[N@@H+]1C[C@H](O)CC#N ZINC000929985879 646385052 /nfs/dbraw/zinc/38/50/52/646385052.db2.gz INAORUMMQKDHGK-MNOVXSKESA-N 1 2 240.303 0.677 20 30 BCEDLO CC(C)OC(=O)[C@@H]1CCC[N@H+]1C[C@H](O)CC#N ZINC000929985879 646385060 /nfs/dbraw/zinc/38/50/60/646385060.db2.gz INAORUMMQKDHGK-MNOVXSKESA-N 1 2 240.303 0.677 20 30 BCEDLO C=C(C)[C@H](CO)[N@@H+]1CCc2c[nH]nc2C1 ZINC000930068155 646417532 /nfs/dbraw/zinc/41/75/32/646417532.db2.gz GIHRMCIMQJHZEA-NSHDSACASA-N 1 2 207.277 0.705 20 30 BCEDLO C=C(C)[C@H](CO)[N@H+]1CCc2c[nH]nc2C1 ZINC000930068155 646417535 /nfs/dbraw/zinc/41/75/35/646417535.db2.gz GIHRMCIMQJHZEA-NSHDSACASA-N 1 2 207.277 0.705 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@@H]1CCCCO1 ZINC001038154879 711752994 /nfs/dbraw/zinc/75/29/94/711752994.db2.gz QDRLQWHZXWTPAP-NEPJUHHUSA-N 1 2 236.315 0.379 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@@H]1CCCCO1 ZINC001038154879 711752997 /nfs/dbraw/zinc/75/29/97/711752997.db2.gz QDRLQWHZXWTPAP-NEPJUHHUSA-N 1 2 236.315 0.379 20 30 BCEDLO COCCCO[NH+]=Cc1cnc(N)nc1 ZINC000379980122 712643637 /nfs/dbraw/zinc/64/36/37/712643637.db2.gz RYLCDHAOJXPZSS-UHFFFAOYSA-N 1 2 210.237 0.276 20 30 BCEDLO C=CCC1(O)CC[NH+](Cc2cn(C)nn2)CC1 ZINC000717397777 712654605 /nfs/dbraw/zinc/65/46/05/712654605.db2.gz LQIGEHCTAUEFLH-UHFFFAOYSA-N 1 2 236.319 0.718 20 30 BCEDLO C#C[C@H]([NH2+]Cc1ccno1)[C@@H]1CCCO1 ZINC000380110483 712687619 /nfs/dbraw/zinc/68/76/19/712687619.db2.gz RSYJTCKBHUOPIN-QWRGUYRKSA-N 1 2 206.245 0.945 20 30 BCEDLO CC#CC[N@@H+](C)Cc1cc(C(=O)OC)no1 ZINC000930590130 712712829 /nfs/dbraw/zinc/71/28/29/712712829.db2.gz RENBPFJKQUHUAY-UHFFFAOYSA-N 1 2 222.244 0.916 20 30 BCEDLO CC#CC[N@H+](C)Cc1cc(C(=O)OC)no1 ZINC000930590130 712712830 /nfs/dbraw/zinc/71/28/30/712712830.db2.gz RENBPFJKQUHUAY-UHFFFAOYSA-N 1 2 222.244 0.916 20 30 BCEDLO C[C@@H](C[NH+]1CCOCC1)N1CCC[C@@H](C#N)C1 ZINC000932152228 712715317 /nfs/dbraw/zinc/71/53/17/712715317.db2.gz HVHORWCMYJQVJN-STQMWFEESA-N 1 2 237.347 0.943 20 30 BCEDLO C[C@@H](CN1CCOCC1)[N@@H+]1CCC[C@@H](C#N)C1 ZINC000932152228 712715319 /nfs/dbraw/zinc/71/53/19/712715319.db2.gz HVHORWCMYJQVJN-STQMWFEESA-N 1 2 237.347 0.943 20 30 BCEDLO C[C@@H](CN1CCOCC1)[N@H+]1CCC[C@@H](C#N)C1 ZINC000932152228 712715321 /nfs/dbraw/zinc/71/53/21/712715321.db2.gz HVHORWCMYJQVJN-STQMWFEESA-N 1 2 237.347 0.943 20 30 BCEDLO C=CCOCC(=O)OCc1cc[nH+]c(N)c1 ZINC000381396920 710632289 /nfs/dbraw/zinc/63/22/89/710632289.db2.gz OZVUZYOTTRFZOT-UHFFFAOYSA-N 1 2 222.244 0.740 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1nn(C)cc1C ZINC001038249856 710680438 /nfs/dbraw/zinc/68/04/38/710680438.db2.gz RRDGGKIDYXGAQX-LLVKDONJSA-N 1 2 246.314 0.166 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1nn(C)cc1C ZINC001038249856 710680441 /nfs/dbraw/zinc/68/04/41/710680441.db2.gz RRDGGKIDYXGAQX-LLVKDONJSA-N 1 2 246.314 0.166 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1ccn(C)c1C ZINC001038668687 710702181 /nfs/dbraw/zinc/70/21/81/710702181.db2.gz JXLNKEIHSHENND-LBPRGKRZSA-N 1 2 245.326 0.771 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1ccn(C)c1C ZINC001038668687 710702184 /nfs/dbraw/zinc/70/21/84/710702184.db2.gz JXLNKEIHSHENND-LBPRGKRZSA-N 1 2 245.326 0.771 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@@H]1CC12CC2 ZINC001038746640 710703145 /nfs/dbraw/zinc/70/31/45/710703145.db2.gz RLPYPQQGTIPHMZ-QWRGUYRKSA-N 1 2 218.300 0.610 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@@H]1CC12CC2 ZINC001038746640 710703149 /nfs/dbraw/zinc/70/31/49/710703149.db2.gz RLPYPQQGTIPHMZ-QWRGUYRKSA-N 1 2 218.300 0.610 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@@H]1C[C@H]2CC[C@@H]1O2 ZINC001038720966 710703604 /nfs/dbraw/zinc/70/36/04/710703604.db2.gz VQLHSKNZZBIEKR-LOWDOPEQSA-N 1 2 248.326 0.378 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@@H]1C[C@H]2CC[C@@H]1O2 ZINC001038720966 710703611 /nfs/dbraw/zinc/70/36/11/710703611.db2.gz VQLHSKNZZBIEKR-LOWDOPEQSA-N 1 2 248.326 0.378 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@H]1CC12CC2 ZINC001038746641 710704631 /nfs/dbraw/zinc/70/46/31/710704631.db2.gz RLPYPQQGTIPHMZ-WDEREUQCSA-N 1 2 218.300 0.610 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@H]1CC12CC2 ZINC001038746641 710704634 /nfs/dbraw/zinc/70/46/34/710704634.db2.gz RLPYPQQGTIPHMZ-WDEREUQCSA-N 1 2 218.300 0.610 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@@H]1C[C@H]1C1CC1 ZINC001038801387 710706856 /nfs/dbraw/zinc/70/68/56/710706856.db2.gz YPFQPVQSBOZJFV-FRRDWIJNSA-N 1 2 232.327 0.856 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@@H]1C[C@H]1C1CC1 ZINC001038801387 710706862 /nfs/dbraw/zinc/70/68/62/710706862.db2.gz YPFQPVQSBOZJFV-FRRDWIJNSA-N 1 2 232.327 0.856 20 30 BCEDLO C=CC[N@@H+]1CC[C@@H]1CNC(=O)c1cnon1 ZINC001038840300 710711229 /nfs/dbraw/zinc/71/12/29/710711229.db2.gz RXOWAJDNLZXZHH-MRVPVSSYSA-N 1 2 222.248 0.060 20 30 BCEDLO C=CC[N@H+]1CC[C@@H]1CNC(=O)c1cnon1 ZINC001038840300 710711231 /nfs/dbraw/zinc/71/12/31/710711231.db2.gz RXOWAJDNLZXZHH-MRVPVSSYSA-N 1 2 222.248 0.060 20 30 BCEDLO Cc1noc([C@H](C)[NH2+]CCO[C@H](C)C#N)n1 ZINC000393790325 710719761 /nfs/dbraw/zinc/71/97/61/710719761.db2.gz YICWZZOPJZZZRJ-SFYZADRCSA-N 1 2 224.264 0.957 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1[nH]cnc1C ZINC001039087569 710719817 /nfs/dbraw/zinc/71/98/17/710719817.db2.gz SXNPTLBWPVROTI-LLVKDONJSA-N 1 2 246.314 0.546 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1[nH]cnc1C ZINC001039087569 710719819 /nfs/dbraw/zinc/71/98/19/710719819.db2.gz SXNPTLBWPVROTI-LLVKDONJSA-N 1 2 246.314 0.546 20 30 BCEDLO C=C(C)C[NH+]1CC(N(C)C(=O)Cc2ccon2)C1 ZINC001042552474 710791795 /nfs/dbraw/zinc/79/17/95/710791795.db2.gz AQGPQJWUURZGBY-UHFFFAOYSA-N 1 2 249.314 0.936 20 30 BCEDLO C#Cc1ccc(C(=O)N(C)C2C[NH+](CC)C2)cn1 ZINC001044204281 710821023 /nfs/dbraw/zinc/82/10/23/710821023.db2.gz WHIDPKIVGIKCMH-UHFFFAOYSA-N 1 2 243.310 0.839 20 30 BCEDLO C#Cc1ccc(C(=O)N(C)C2C[NH+](CC)C2)nc1 ZINC001044202730 710821684 /nfs/dbraw/zinc/82/16/84/710821684.db2.gz CGTQPGVYNROABE-UHFFFAOYSA-N 1 2 243.310 0.839 20 30 BCEDLO C=CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)C(C)(F)F)C1 ZINC001047275117 710870374 /nfs/dbraw/zinc/87/03/74/710870374.db2.gz XAEZZEQJTWBZLJ-IUCAKERBSA-N 1 2 248.273 0.331 20 30 BCEDLO C=CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)C(C)(F)F)C1 ZINC001047275117 710870380 /nfs/dbraw/zinc/87/03/80/710870380.db2.gz XAEZZEQJTWBZLJ-IUCAKERBSA-N 1 2 248.273 0.331 20 30 BCEDLO C#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2ccoc2)C1 ZINC001047304556 710870868 /nfs/dbraw/zinc/87/08/68/710870868.db2.gz JECZHLUCHNKEFI-RYUDHWBXSA-N 1 2 248.282 0.030 20 30 BCEDLO C#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2ccoc2)C1 ZINC001047304556 710870872 /nfs/dbraw/zinc/87/08/72/710870872.db2.gz JECZHLUCHNKEFI-RYUDHWBXSA-N 1 2 248.282 0.030 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1CCOC[C@@H](C)C1 ZINC000399104414 710912611 /nfs/dbraw/zinc/91/26/11/710912611.db2.gz IUKNZXUNMHILNB-UWVGGRQHSA-N 1 2 213.277 0.682 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1CCOC[C@@H](C)C1 ZINC000399104414 710912613 /nfs/dbraw/zinc/91/26/13/710912613.db2.gz IUKNZXUNMHILNB-UWVGGRQHSA-N 1 2 213.277 0.682 20 30 BCEDLO CC[NH+]1CC2(C1)CN(C(=O)[C@@H](C)C#N)CCO2 ZINC001053192295 710919599 /nfs/dbraw/zinc/91/95/99/710919599.db2.gz ZFAJKLSEDVLXLB-JTQLQIEISA-N 1 2 237.303 0.079 20 30 BCEDLO C#C[C@@](C)(CC)NC(=O)Cn1cc[nH+]c1 ZINC000384229048 710991933 /nfs/dbraw/zinc/99/19/33/710991933.db2.gz WKGOJCLUWNDNKI-NSHDSACASA-N 1 2 205.261 0.801 20 30 BCEDLO CC(C)S(=O)(=O)CC[NH2+][C@H](C)CC#N ZINC000389198792 711072729 /nfs/dbraw/zinc/07/27/29/711072729.db2.gz CECLAARFYLDDAG-SECBINFHSA-N 1 2 218.322 0.701 20 30 BCEDLO C=CCS(=O)(=O)CC[NH2+][C@H](C)c1ncc[nH]1 ZINC000390407792 711114965 /nfs/dbraw/zinc/11/49/65/711114965.db2.gz CDQCBKXBRBGVDO-SECBINFHSA-N 1 2 243.332 0.661 20 30 BCEDLO CCOC(=O)C[N@H+](CC)CCO[C@H](C)C#N ZINC000393647777 711168412 /nfs/dbraw/zinc/16/84/12/711168412.db2.gz YKZVSFMMJSFMHN-SNVBAGLBSA-N 1 2 228.292 0.800 20 30 BCEDLO CCOC(=O)C[N@@H+](CC)CCO[C@H](C)C#N ZINC000393647777 711168414 /nfs/dbraw/zinc/16/84/14/711168414.db2.gz YKZVSFMMJSFMHN-SNVBAGLBSA-N 1 2 228.292 0.800 20 30 BCEDLO C=CC[N@H+]1C[C@H](NC(=O)c2cnn[nH]2)CC[C@H]1C ZINC001071634999 711197543 /nfs/dbraw/zinc/19/75/43/711197543.db2.gz MBDDQLAMDRNWLT-NXEZZACHSA-N 1 2 249.318 0.573 20 30 BCEDLO C=CC[N@@H+]1C[C@H](NC(=O)c2cnn[nH]2)CC[C@H]1C ZINC001071634999 711197548 /nfs/dbraw/zinc/19/75/48/711197548.db2.gz MBDDQLAMDRNWLT-NXEZZACHSA-N 1 2 249.318 0.573 20 30 BCEDLO C#CCCCNc1nc(N(C)C)nc(C)[nH+]1 ZINC000381430279 710636538 /nfs/dbraw/zinc/63/65/38/710636538.db2.gz BHMXCYQHPTZVSI-UHFFFAOYSA-N 1 2 219.292 0.493 20 30 BCEDLO C#C[C@H]([NH2+]Cc1cn(C)nn1)[C@H]1CCCO1 ZINC000381497904 710646744 /nfs/dbraw/zinc/64/67/44/710646744.db2.gz BQIRVTBCWNBHEB-WDEREUQCSA-N 1 2 220.276 0.086 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1nccc(C)n1 ZINC001038207506 710678449 /nfs/dbraw/zinc/67/84/49/710678449.db2.gz HIQKDPWJINBRQC-LLVKDONJSA-N 1 2 244.298 0.222 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1nccc(C)n1 ZINC001038207506 710678452 /nfs/dbraw/zinc/67/84/52/710678452.db2.gz HIQKDPWJINBRQC-LLVKDONJSA-N 1 2 244.298 0.222 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cc(F)c[nH]1 ZINC001038541476 710692454 /nfs/dbraw/zinc/69/24/54/710692454.db2.gz HJEYZLQUJPYDTD-JTQLQIEISA-N 1 2 235.262 0.591 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cc(F)c[nH]1 ZINC001038541476 710692455 /nfs/dbraw/zinc/69/24/55/710692455.db2.gz HJEYZLQUJPYDTD-JTQLQIEISA-N 1 2 235.262 0.591 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1nonc1C ZINC001039081427 710718995 /nfs/dbraw/zinc/71/89/95/710718995.db2.gz ICRUUBVJMZSFMO-SNVBAGLBSA-N 1 2 248.286 0.205 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1nonc1C ZINC001039081427 710718997 /nfs/dbraw/zinc/71/89/97/710718997.db2.gz ICRUUBVJMZSFMO-SNVBAGLBSA-N 1 2 248.286 0.205 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)c2ccncc2)C1 ZINC001042413242 710780439 /nfs/dbraw/zinc/78/04/39/710780439.db2.gz UUXOQBNMFMUQSF-UHFFFAOYSA-N 1 2 243.310 0.861 20 30 BCEDLO COCC(COC)[N@H+](C)C[C@@H](C)C#N ZINC000384901289 711000535 /nfs/dbraw/zinc/00/05/35/711000535.db2.gz AMLZSZKFKYVCJW-VIFPVBQESA-N 1 2 200.282 0.739 20 30 BCEDLO COCC(COC)[N@@H+](C)C[C@@H](C)C#N ZINC000384901289 711000540 /nfs/dbraw/zinc/00/05/40/711000540.db2.gz AMLZSZKFKYVCJW-VIFPVBQESA-N 1 2 200.282 0.739 20 30 BCEDLO C=CC[N@H+]1C[C@@H](NC(=O)c2nc[nH]n2)CC[C@@H]1C ZINC001071907484 711208254 /nfs/dbraw/zinc/20/82/54/711208254.db2.gz AAGSENRBZQIDDT-UWVGGRQHSA-N 1 2 249.318 0.573 20 30 BCEDLO C=CC[N@@H+]1C[C@@H](NC(=O)c2nc[nH]n2)CC[C@@H]1C ZINC001071907484 711208257 /nfs/dbraw/zinc/20/82/57/711208257.db2.gz AAGSENRBZQIDDT-UWVGGRQHSA-N 1 2 249.318 0.573 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1ccc(F)cn1 ZINC001038179794 711471829 /nfs/dbraw/zinc/47/18/29/711471829.db2.gz IMKREGTWBRCDTO-NSHDSACASA-N 1 2 247.273 0.658 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1ccc(F)cn1 ZINC001038179794 711471831 /nfs/dbraw/zinc/47/18/31/711471831.db2.gz IMKREGTWBRCDTO-NSHDSACASA-N 1 2 247.273 0.658 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1cncnc1 ZINC001038187043 711476565 /nfs/dbraw/zinc/47/65/65/711476565.db2.gz PFSBDRVKKGSLHY-LBPRGKRZSA-N 1 2 244.298 0.304 20 30 BCEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1cncnc1 ZINC001038187043 711476567 /nfs/dbraw/zinc/47/65/67/711476567.db2.gz PFSBDRVKKGSLHY-LBPRGKRZSA-N 1 2 244.298 0.304 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@@H]1CCCO1 ZINC001038040402 711560097 /nfs/dbraw/zinc/56/00/97/711560097.db2.gz MPOUGCQREDSMLS-NEPJUHHUSA-N 1 2 236.315 0.379 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)[C@@H]1CCCO1 ZINC001038040402 711560100 /nfs/dbraw/zinc/56/01/00/711560100.db2.gz MPOUGCQREDSMLS-NEPJUHHUSA-N 1 2 236.315 0.379 20 30 BCEDLO CNC(=O)[C@@H]1CCC[N@@H+]1Cc1cncc(C#N)c1 ZINC000721536349 711619336 /nfs/dbraw/zinc/61/93/36/711619336.db2.gz UXBHCKVHOOOSLR-LBPRGKRZSA-N 1 2 244.298 0.664 20 30 BCEDLO CNC(=O)[C@@H]1CCC[N@H+]1Cc1cncc(C#N)c1 ZINC000721536349 711619341 /nfs/dbraw/zinc/61/93/41/711619341.db2.gz UXBHCKVHOOOSLR-LBPRGKRZSA-N 1 2 244.298 0.664 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1cnn(C)c1 ZINC001038045334 711669557 /nfs/dbraw/zinc/66/95/57/711669557.db2.gz CLBZEYDWPBNYKD-LBPRGKRZSA-N 1 2 246.314 0.248 20 30 BCEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1cnn(C)c1 ZINC001038045334 711669559 /nfs/dbraw/zinc/66/95/59/711669559.db2.gz CLBZEYDWPBNYKD-LBPRGKRZSA-N 1 2 246.314 0.248 20 30 BCEDLO C=C(C)C[N@@H+]1CC[C@H]1CNC(=O)c1nnc[nH]1 ZINC001038824345 711746846 /nfs/dbraw/zinc/74/68/46/711746846.db2.gz AIMPKJCKXCPJLD-VIFPVBQESA-N 1 2 235.291 0.185 20 30 BCEDLO C=C(C)C[N@H+]1CC[C@H]1CNC(=O)c1nnc[nH]1 ZINC001038824345 711746848 /nfs/dbraw/zinc/74/68/48/711746848.db2.gz AIMPKJCKXCPJLD-VIFPVBQESA-N 1 2 235.291 0.185 20 30 BCEDLO C=C(C)C[N@@H+]1CC[C@H]1CNC(=O)c1ncn[nH]1 ZINC001038824345 711746849 /nfs/dbraw/zinc/74/68/49/711746849.db2.gz AIMPKJCKXCPJLD-VIFPVBQESA-N 1 2 235.291 0.185 20 30 BCEDLO C=C(C)C[N@H+]1CC[C@H]1CNC(=O)c1ncn[nH]1 ZINC001038824345 711746850 /nfs/dbraw/zinc/74/68/50/711746850.db2.gz AIMPKJCKXCPJLD-VIFPVBQESA-N 1 2 235.291 0.185 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cc(C#N)c[nH]1 ZINC001038155466 711753382 /nfs/dbraw/zinc/75/33/82/711753382.db2.gz XIWONXMKAZJAOU-LLVKDONJSA-N 1 2 242.282 0.324 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cc(C#N)c[nH]1 ZINC001038155466 711753385 /nfs/dbraw/zinc/75/33/85/711753385.db2.gz XIWONXMKAZJAOU-LLVKDONJSA-N 1 2 242.282 0.324 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)C1CC(C)C1 ZINC001038157513 711756753 /nfs/dbraw/zinc/75/67/53/711756753.db2.gz HCLUGYLSQOIOEP-MCIGGMRASA-N 1 2 220.316 0.856 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)C1CC(C)C1 ZINC001038157513 711756757 /nfs/dbraw/zinc/75/67/57/711756757.db2.gz HCLUGYLSQOIOEP-MCIGGMRASA-N 1 2 220.316 0.856 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)c2coc(C)n2)C1 ZINC001042649771 711793086 /nfs/dbraw/zinc/79/30/86/711793086.db2.gz KHKGEJBIDXHTHD-UHFFFAOYSA-N 1 2 247.298 0.763 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1ccoc1 ZINC001038054945 711820920 /nfs/dbraw/zinc/82/09/20/711820920.db2.gz GZGOTEVCRVNIJD-NSHDSACASA-N 1 2 218.256 0.717 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1ccoc1 ZINC001038054945 711820922 /nfs/dbraw/zinc/82/09/22/711820922.db2.gz GZGOTEVCRVNIJD-NSHDSACASA-N 1 2 218.256 0.717 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2ccncc2)C1 ZINC001030056656 711825850 /nfs/dbraw/zinc/82/58/50/711825850.db2.gz UBLAGFLDIWEFBP-UHFFFAOYSA-N 1 2 229.283 0.519 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)Cc2cncs2)C1 ZINC001030484024 711834996 /nfs/dbraw/zinc/83/49/96/711834996.db2.gz VFPUMGLPQGSVAI-UHFFFAOYSA-N 1 2 249.339 0.509 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)[C@@H]2CCC2(F)F)C1 ZINC001030502597 711835358 /nfs/dbraw/zinc/83/53/58/711835358.db2.gz HPFJTMATTKCRSO-JTQLQIEISA-N 1 2 242.269 0.855 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)CC1(O)CCC1 ZINC001032395275 711916805 /nfs/dbraw/zinc/91/68/05/711916805.db2.gz WDNLJTYKHYNLCU-RYUDHWBXSA-N 1 2 248.326 0.210 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)CC1(O)CCC1 ZINC001032395275 711916808 /nfs/dbraw/zinc/91/68/08/711916808.db2.gz WDNLJTYKHYNLCU-RYUDHWBXSA-N 1 2 248.326 0.210 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccon1 ZINC001038082339 711951232 /nfs/dbraw/zinc/95/12/32/711951232.db2.gz CQBSKZXRQJEEHF-SNVBAGLBSA-N 1 2 233.271 0.502 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1ccon1 ZINC001038082339 711951233 /nfs/dbraw/zinc/95/12/33/711951233.db2.gz CQBSKZXRQJEEHF-SNVBAGLBSA-N 1 2 233.271 0.502 20 30 BCEDLO CN(C(=O)Cc1[nH]cc[nH+]1)[C@@H]1CCN(CC#N)C1 ZINC001033544877 712003703 /nfs/dbraw/zinc/00/37/03/712003703.db2.gz VFNZMKOGHFNRNQ-SNVBAGLBSA-N 1 2 247.302 0.008 20 30 BCEDLO C=C(C)C[N@@H+]1CCO[C@H](CNC(=O)C2CC2)C1 ZINC001035265693 712123047 /nfs/dbraw/zinc/12/30/47/712123047.db2.gz JKFJQRMYIHHCMD-GFCCVEGCSA-N 1 2 238.331 0.790 20 30 BCEDLO C=C(C)C[N@H+]1CCO[C@H](CNC(=O)C2CC2)C1 ZINC001035265693 712123050 /nfs/dbraw/zinc/12/30/50/712123050.db2.gz JKFJQRMYIHHCMD-GFCCVEGCSA-N 1 2 238.331 0.790 20 30 BCEDLO C#CC[C@H](COC)Nc1nc(C)[nH+]c(N)n1 ZINC000716349303 712555774 /nfs/dbraw/zinc/55/57/74/712555774.db2.gz JZFQPXANOQRTIL-MRVPVSSYSA-N 1 2 221.264 0.212 20 30 BCEDLO C#CC[C@H](COC)Nc1nc(N)nc(C)[nH+]1 ZINC000716349303 712555775 /nfs/dbraw/zinc/55/57/75/712555775.db2.gz JZFQPXANOQRTIL-MRVPVSSYSA-N 1 2 221.264 0.212 20 30 BCEDLO C#CC[C@H](COC)Nc1[nH+]cnc2c1cnn2C ZINC000716416676 712559650 /nfs/dbraw/zinc/55/96/50/712559650.db2.gz IJDRHIMLMCNYEK-SECBINFHSA-N 1 2 245.286 0.814 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1ccno1)[C@H]1CCCO1 ZINC000380110478 712687443 /nfs/dbraw/zinc/68/74/43/712687443.db2.gz RSYJTCKBHUOPIN-GHMZBOCLSA-N 1 2 206.245 0.945 20 30 BCEDLO N#C[C@]1(F)CCN(C(=O)[C@@H]2C[C@H]2c2c[nH+]c[nH]2)C1 ZINC000602141527 349451279 /nfs/dbraw/zinc/45/12/79/349451279.db2.gz OUEKVMIFHUHLKM-KBVBSXBZSA-N 1 2 248.261 0.977 20 30 BCEDLO N#C[C@]1(F)CCN(C(=O)[C@@H]2C[C@H]2c2c[nH]c[nH+]2)C1 ZINC000602141527 349451280 /nfs/dbraw/zinc/45/12/80/349451280.db2.gz OUEKVMIFHUHLKM-KBVBSXBZSA-N 1 2 248.261 0.977 20 30 BCEDLO C[C@@H](C#N)CNC(=O)N(C)Cc1[nH]cc[nH+]1 ZINC000602285959 349492819 /nfs/dbraw/zinc/49/28/19/349492819.db2.gz DWHSXYHQKSUHNQ-QMMMGPOBSA-N 1 2 221.264 0.711 20 30 BCEDLO COC1CC(C(=O)N[C@@](C)(C#N)C[NH+](C)C)C1 ZINC000602333677 349509084 /nfs/dbraw/zinc/50/90/84/349509084.db2.gz OLCVWLPXLFEWSI-CBINBANVSA-N 1 2 239.319 0.371 20 30 BCEDLO CC#CC[NH+]1CCN(CCOCCOC)CC1 ZINC000649896396 398168150 /nfs/dbraw/zinc/16/81/50/398168150.db2.gz LTDOHDZASCHGIR-UHFFFAOYSA-N 1 2 240.347 0.290 20 30 BCEDLO CC#CC[N@H+](C)C[C@@H]1CCCS(=O)(=O)C1 ZINC000339758174 398165606 /nfs/dbraw/zinc/16/56/06/398165606.db2.gz VTGRCYSSPUHXPB-NSHDSACASA-N 1 2 229.345 0.766 20 30 BCEDLO CC#CC[N@@H+](C)C[C@@H]1CCCS(=O)(=O)C1 ZINC000339758174 398165608 /nfs/dbraw/zinc/16/56/08/398165608.db2.gz VTGRCYSSPUHXPB-NSHDSACASA-N 1 2 229.345 0.766 20 30 BCEDLO C[C@H](C#N)CNC(=O)NCCCn1cc[nH+]c1 ZINC000175599394 365564648 /nfs/dbraw/zinc/56/46/48/365564648.db2.gz XJMWREGCCXAACO-SNVBAGLBSA-N 1 2 235.291 0.732 20 30 BCEDLO C#CC[NH+](CC#C)CC(=O)N1CCCCCC1 ZINC000076185860 398226688 /nfs/dbraw/zinc/22/66/88/398226688.db2.gz UNYYLKOREZHFJW-UHFFFAOYSA-N 1 2 232.327 0.957 20 30 BCEDLO CCN(CCC#N)C(=O)C[NH+]1CCC(C#N)CC1 ZINC000057873247 136227489 /nfs/dbraw/zinc/22/74/89/136227489.db2.gz WYFCMRHJHAQPLX-UHFFFAOYSA-N 1 2 248.330 0.984 20 30 BCEDLO C=CCOCC[N@H+]1CCC[C@@H](O)[C@@H]1C(=O)OC ZINC000294692320 398262984 /nfs/dbraw/zinc/26/29/84/398262984.db2.gz TZOFQAZKYROHQX-GHMZBOCLSA-N 1 2 243.303 0.187 20 30 BCEDLO C=CCOCC[N@@H+]1CCC[C@@H](O)[C@@H]1C(=O)OC ZINC000294692320 398262985 /nfs/dbraw/zinc/26/29/85/398262985.db2.gz TZOFQAZKYROHQX-GHMZBOCLSA-N 1 2 243.303 0.187 20 30 BCEDLO Cc1ncc(C[NH+]2CCN(CC#N)CC2)o1 ZINC000600114571 342672390 /nfs/dbraw/zinc/67/23/90/342672390.db2.gz AILMEHNSEYZSQY-UHFFFAOYSA-N 1 2 220.276 0.624 20 30 BCEDLO C[C@H](Cc1c[nH+]c[nH]1)C(=O)N1CC(C)(C#N)C1 ZINC000583331981 342735274 /nfs/dbraw/zinc/73/52/74/342735274.db2.gz SXZIQJKOBQYWGY-SECBINFHSA-N 1 2 232.287 0.960 20 30 BCEDLO C[C@H](Cc1c[nH]c[nH+]1)C(=O)N1CC(C)(C#N)C1 ZINC000583331981 342735275 /nfs/dbraw/zinc/73/52/75/342735275.db2.gz SXZIQJKOBQYWGY-SECBINFHSA-N 1 2 232.287 0.960 20 30 BCEDLO C[N@H+](CC(=O)NC1CC1)[C@@H]1CCC[C@@H]1C#N ZINC000042691294 342780674 /nfs/dbraw/zinc/78/06/74/342780674.db2.gz QYBUWZQIQJAQBY-MWLCHTKSSA-N 1 2 221.304 0.889 20 30 BCEDLO C[N@@H+](CC(=O)NC1CC1)[C@@H]1CCC[C@@H]1C#N ZINC000042691294 342780675 /nfs/dbraw/zinc/78/06/75/342780675.db2.gz QYBUWZQIQJAQBY-MWLCHTKSSA-N 1 2 221.304 0.889 20 30 BCEDLO COC(=O)c1cc(C[NH2+]C[C@H](C)C#N)on1 ZINC000602607961 349630828 /nfs/dbraw/zinc/63/08/28/349630828.db2.gz NYKSFZXALADIFM-SSDOTTSWSA-N 1 2 223.232 0.710 20 30 BCEDLO CN(CCC#N)C(=O)CCn1cc[nH+]c1 ZINC000034674768 342881482 /nfs/dbraw/zinc/88/14/82/342881482.db2.gz YZGRLPDXUYCVPI-UHFFFAOYSA-N 1 2 206.249 0.645 20 30 BCEDLO CO[C@@]1(C[NH+]2CC(C)(C#N)C2)CCOC1 ZINC000602689693 349684679 /nfs/dbraw/zinc/68/46/79/349684679.db2.gz GZPFDDYYWIUOIK-LLVKDONJSA-N 1 2 210.277 0.637 20 30 BCEDLO N#CC[C@@]1(O)CC[N@H+](Cc2ccns2)C1 ZINC000602698682 349694620 /nfs/dbraw/zinc/69/46/20/349694620.db2.gz UMJSNDADXXHNGL-SNVBAGLBSA-N 1 2 223.301 0.994 20 30 BCEDLO N#CC[C@@]1(O)CC[N@@H+](Cc2ccns2)C1 ZINC000602698682 349694621 /nfs/dbraw/zinc/69/46/21/349694621.db2.gz UMJSNDADXXHNGL-SNVBAGLBSA-N 1 2 223.301 0.994 20 30 BCEDLO C=C(C)[C@H](CO)[NH+]1C[C@H](C)S(=O)[C@@H](C)C1 ZINC000616823304 346905019 /nfs/dbraw/zinc/90/50/19/346905019.db2.gz RHSXFWVTNJAHTJ-DCAQKATOSA-N 1 2 231.361 0.765 20 30 BCEDLO CC[C@H](C#N)NC(=O)/C=C/c1[nH]cc[nH+]1 ZINC000493342846 529582310 /nfs/dbraw/zinc/58/23/10/529582310.db2.gz ZMJLXJHSHMVIOK-MPJRPATESA-N 1 2 204.233 0.841 20 30 BCEDLO CS(=O)(=O)[C@H]1CC[N@H+](CC2(CC#N)CC2)C1 ZINC000602822467 349761587 /nfs/dbraw/zinc/76/15/87/349761587.db2.gz GCCLGIWDLAYWMS-JTQLQIEISA-N 1 2 242.344 0.799 20 30 BCEDLO CS(=O)(=O)[C@H]1CC[N@@H+](CC2(CC#N)CC2)C1 ZINC000602822467 349761590 /nfs/dbraw/zinc/76/15/90/349761590.db2.gz GCCLGIWDLAYWMS-JTQLQIEISA-N 1 2 242.344 0.799 20 30 BCEDLO C[C@@H]([NH2+][C@@H](C)CC#N)C(=O)NC(=O)NC1CC1 ZINC000602861692 349773394 /nfs/dbraw/zinc/77/33/94/349773394.db2.gz HOOBAJPXGKDURH-JGVFFNPUSA-N 1 2 238.291 0.255 20 30 BCEDLO C[N@H+](Cc1n[nH]c(=O)o1)CC1(CC#N)CC1 ZINC000602846637 349782774 /nfs/dbraw/zinc/78/27/74/349782774.db2.gz PUSMNPAUNICQOB-UHFFFAOYSA-N 1 2 222.248 0.901 20 30 BCEDLO C[N@@H+](Cc1n[nH]c(=O)o1)CC1(CC#N)CC1 ZINC000602846637 349782776 /nfs/dbraw/zinc/78/27/76/349782776.db2.gz PUSMNPAUNICQOB-UHFFFAOYSA-N 1 2 222.248 0.901 20 30 BCEDLO CNC(=O)[C@@H]1C[N@H+](CC2(CC#N)CC2)CCO1 ZINC000602807096 349769765 /nfs/dbraw/zinc/76/97/65/349769765.db2.gz UQEWETDJUBMMAZ-JTQLQIEISA-N 1 2 237.303 0.127 20 30 BCEDLO CNC(=O)[C@@H]1C[N@@H+](CC2(CC#N)CC2)CCO1 ZINC000602807096 349769766 /nfs/dbraw/zinc/76/97/66/349769766.db2.gz UQEWETDJUBMMAZ-JTQLQIEISA-N 1 2 237.303 0.127 20 30 BCEDLO CC(C)[C@@](C)(C#N)NC(=O)C[NH2+][C@H](C)CC#N ZINC000602860259 349772034 /nfs/dbraw/zinc/77/20/34/349772034.db2.gz APOJOFAVLGSXFO-ZYHUDNBSSA-N 1 2 236.319 0.933 20 30 BCEDLO C[C@H]1C[NH+](Cc2ccn(C)n2)C[C@H](C)N1CC#N ZINC000602853530 349787219 /nfs/dbraw/zinc/78/72/19/349787219.db2.gz JRNNFWDBFSVFCO-RYUDHWBXSA-N 1 2 247.346 0.838 20 30 BCEDLO C[C@@H]1C[N@H+](CCNc2nccnc2C#N)CCO1 ZINC000608831238 343091307 /nfs/dbraw/zinc/09/13/07/343091307.db2.gz XDANIDYRMPJQRB-SNVBAGLBSA-N 1 2 247.302 0.481 20 30 BCEDLO C[C@@H]1C[N@@H+](CCNc2nccnc2C#N)CCO1 ZINC000608831238 343091309 /nfs/dbraw/zinc/09/13/09/343091309.db2.gz XDANIDYRMPJQRB-SNVBAGLBSA-N 1 2 247.302 0.481 20 30 BCEDLO CCCNC(=O)NC(=O)C[NH2+][C@H](C)CC#N ZINC000602865197 349797225 /nfs/dbraw/zinc/79/72/25/349797225.db2.gz UKWMKVQTPNMPHV-MRVPVSSYSA-N 1 2 226.280 0.114 20 30 BCEDLO C[C@@H](CC#N)[NH2+]CC(=O)N(C)CC1CC1 ZINC000602864087 349796521 /nfs/dbraw/zinc/79/65/21/349796521.db2.gz QMZMKIAOAOQMEK-VIFPVBQESA-N 1 2 209.293 0.747 20 30 BCEDLO C[C@H]1CN(Cc2[nH]cc[nH+]2)C[C@H](C)N1CC#N ZINC000602867619 349798535 /nfs/dbraw/zinc/79/85/35/349798535.db2.gz YZKQTQCCDHDZDR-QWRGUYRKSA-N 1 2 233.319 0.828 20 30 BCEDLO C[C@H](CC#N)[NH2+][C@H](C)C(=O)Nc1ncccn1 ZINC000602868138 349798906 /nfs/dbraw/zinc/79/89/06/349798906.db2.gz GYGDRXKRSDFGNL-RKDXNWHRSA-N 1 2 233.275 0.695 20 30 BCEDLO C#CC[NH+](CC#C)[C@H]1CCN(C(C)C)C1=O ZINC000299434367 136272880 /nfs/dbraw/zinc/27/28/80/136272880.db2.gz XWOHILCRWODQNT-LBPRGKRZSA-N 1 2 218.300 0.564 20 30 BCEDLO C[C@H](C#N)C[N@H+](C)CCn1cc([N+](=O)[O-])cn1 ZINC000266936283 136281768 /nfs/dbraw/zinc/28/17/68/136281768.db2.gz VDTQEUZOEAYTND-SECBINFHSA-N 1 2 237.263 0.883 20 30 BCEDLO C[C@H](C#N)C[N@@H+](C)CCn1cc([N+](=O)[O-])cn1 ZINC000266936283 136281769 /nfs/dbraw/zinc/28/17/69/136281769.db2.gz VDTQEUZOEAYTND-SECBINFHSA-N 1 2 237.263 0.883 20 30 BCEDLO N#CCN(CC#N)C(=O)CCCn1cc[nH+]c1 ZINC000609169309 343323941 /nfs/dbraw/zinc/32/39/41/343323941.db2.gz XQWUUTRJABBCNE-UHFFFAOYSA-N 1 2 231.259 0.539 20 30 BCEDLO CC#CC[NH2+]Cc1cn(Cc2ccns2)nn1 ZINC000641065350 362171474 /nfs/dbraw/zinc/17/14/74/362171474.db2.gz FOCOHBZTKHZWGF-UHFFFAOYSA-N 1 2 247.327 0.896 20 30 BCEDLO C#CC[NH+](CC#C)[C@@H](C)C(=O)NC[C@@H]1CCCO1 ZINC000299226629 343398377 /nfs/dbraw/zinc/39/83/77/343398377.db2.gz IYMQVZJRZBGELR-STQMWFEESA-N 1 2 248.326 0.239 20 30 BCEDLO CC#CC[NH2+]Cc1cn(C[C@H](CC)OC)nn1 ZINC000641080404 362195044 /nfs/dbraw/zinc/19/50/44/362195044.db2.gz KXLOYYFGKBZYEV-LBPRGKRZSA-N 1 2 236.319 0.816 20 30 BCEDLO CC#CC[NH2+]Cc1cn(C[C@@H](C)OC)nn1 ZINC000641083893 362205607 /nfs/dbraw/zinc/20/56/07/362205607.db2.gz XBPUIEJHYBYYME-SNVBAGLBSA-N 1 2 222.292 0.426 20 30 BCEDLO CC#CC[NH2+]Cc1cn(Cc2ccnn2C)nn1 ZINC000641092767 362220132 /nfs/dbraw/zinc/22/01/32/362220132.db2.gz UXUKRAQMGNPEBE-UHFFFAOYSA-N 1 2 244.302 0.173 20 30 BCEDLO O=C(C[N@@H+]1CCN2C(=O)CC[C@H]2C1)NC1CC1 ZINC000329019403 136364439 /nfs/dbraw/zinc/36/44/39/136364439.db2.gz HJAKNJBKIDPVLP-JTQLQIEISA-N 1 2 237.303 0.412 20 30 BCEDLO O=C(C[N@H+]1CCN2C(=O)CC[C@H]2C1)NC1CC1 ZINC000329019403 136364440 /nfs/dbraw/zinc/36/44/40/136364440.db2.gz HJAKNJBKIDPVLP-JTQLQIEISA-N 1 2 237.303 0.412 20 30 BCEDLO CCN1CCOC[C@@H]1C(=O)NCc1[nH]cc[nH+]1 ZINC000329408021 136365358 /nfs/dbraw/zinc/36/53/58/136365358.db2.gz XNZDFMKACNLVQY-SECBINFHSA-N 1 2 238.291 0.587 20 30 BCEDLO Cn1cncc1C(=O)N[C@H]1CCn2cc[nH+]c2C1 ZINC000329417187 136365564 /nfs/dbraw/zinc/36/55/64/136365564.db2.gz GJAYUGBFFABGMR-VIFPVBQESA-N 1 2 245.286 0.936 20 30 BCEDLO CO[C@H]1C[N@H+](C[C@@H](O)CC2(C#N)CC2)CCO1 ZINC000602896383 349813191 /nfs/dbraw/zinc/81/31/91/349813191.db2.gz GDPGLHDJUPEWTG-WDEREUQCSA-N 1 2 240.303 0.346 20 30 BCEDLO CO[C@H]1C[N@@H+](C[C@@H](O)CC2(C#N)CC2)CCO1 ZINC000602896383 349813193 /nfs/dbraw/zinc/81/31/93/349813193.db2.gz GDPGLHDJUPEWTG-WDEREUQCSA-N 1 2 240.303 0.346 20 30 BCEDLO CC#CC[NH2+]Cc1cn(C[C@@H]2CCO[C@H]2C)nn1 ZINC000641160838 362246596 /nfs/dbraw/zinc/24/65/96/362246596.db2.gz QDYAEUSKKWMDKP-RYUDHWBXSA-N 1 2 248.330 0.816 20 30 BCEDLO CO[C@@H]1C[N@@H+]([C@H]2CC[C@H](C#N)C2)CCO1 ZINC000602901118 349816725 /nfs/dbraw/zinc/81/67/25/349816725.db2.gz YSUFCLQRHIGPSC-DCAQKATOSA-N 1 2 210.277 0.983 20 30 BCEDLO CO[C@@H]1C[N@H+]([C@H]2CC[C@H](C#N)C2)CCO1 ZINC000602901118 349816728 /nfs/dbraw/zinc/81/67/28/349816728.db2.gz YSUFCLQRHIGPSC-DCAQKATOSA-N 1 2 210.277 0.983 20 30 BCEDLO C=CC[N@H+]1C[C@H](OC)C[C@]1(C)C(=O)OC ZINC000602936725 349824166 /nfs/dbraw/zinc/82/41/66/349824166.db2.gz FOQSZXYAQQNQMG-MWLCHTKSSA-N 1 2 213.277 0.825 20 30 BCEDLO C=CC[N@@H+]1C[C@H](OC)C[C@]1(C)C(=O)OC ZINC000602936725 349824167 /nfs/dbraw/zinc/82/41/67/349824167.db2.gz FOQSZXYAQQNQMG-MWLCHTKSSA-N 1 2 213.277 0.825 20 30 BCEDLO CC#CC[N@H+]1C[C@@H](OC)C[C@@]1(C)C(=O)OC ZINC000602953085 349829030 /nfs/dbraw/zinc/82/90/30/349829030.db2.gz PODNWTNIFYYXEA-JQWIXIFHSA-N 1 2 225.288 0.662 20 30 BCEDLO CC#CC[N@@H+]1C[C@@H](OC)C[C@@]1(C)C(=O)OC ZINC000602953085 349829032 /nfs/dbraw/zinc/82/90/32/349829032.db2.gz PODNWTNIFYYXEA-JQWIXIFHSA-N 1 2 225.288 0.662 20 30 BCEDLO CNC(=O)NC(=O)C[N@H+](C)[C@@H]1CCC[C@H]1C#N ZINC000602974969 349839046 /nfs/dbraw/zinc/83/90/46/349839046.db2.gz WIVWXNMFZRBLHZ-DTWKUNHWSA-N 1 2 238.291 0.066 20 30 BCEDLO CNC(=O)NC(=O)C[N@@H+](C)[C@@H]1CCC[C@H]1C#N ZINC000602974969 349839050 /nfs/dbraw/zinc/83/90/50/349839050.db2.gz WIVWXNMFZRBLHZ-DTWKUNHWSA-N 1 2 238.291 0.066 20 30 BCEDLO CC#CC[NH2+]Cc1cn(C[C@H](OC)C2CC2)nn1 ZINC000641181772 362259416 /nfs/dbraw/zinc/25/94/16/362259416.db2.gz CQSDJCUUHICKEX-ZDUSSCGKSA-N 1 2 248.330 0.816 20 30 BCEDLO CC[NH+]1CCN(C(=O)c2ccc(C#N)o2)CC1 ZINC000335071195 343926662 /nfs/dbraw/zinc/92/66/62/343926662.db2.gz GUTADIKCWZOBDS-UHFFFAOYSA-N 1 2 233.271 0.929 20 30 BCEDLO CCC[N@H+](CC(N)=O)Cc1cccc(C#N)n1 ZINC000602670384 343955232 /nfs/dbraw/zinc/95/52/32/343955232.db2.gz OEVOHRBGAKMXKK-UHFFFAOYSA-N 1 2 232.287 0.651 20 30 BCEDLO CCC[N@@H+](CC(N)=O)Cc1cccc(C#N)n1 ZINC000602670384 343955234 /nfs/dbraw/zinc/95/52/34/343955234.db2.gz OEVOHRBGAKMXKK-UHFFFAOYSA-N 1 2 232.287 0.651 20 30 BCEDLO N#CC1(Cn2cc([C@@H]3COCC[NH2+]3)nn2)CCC1 ZINC000603255875 349901010 /nfs/dbraw/zinc/90/10/10/349901010.db2.gz JDHJYRFJGBCAQG-NSHDSACASA-N 1 2 247.302 0.633 20 30 BCEDLO N#C[C@]1(F)CCN(C(=O)CCc2[nH]cc[nH+]2)C1 ZINC000588704396 344175030 /nfs/dbraw/zinc/17/50/30/344175030.db2.gz JAHZKAKBUWLRFK-LLVKDONJSA-N 1 2 236.250 0.806 20 30 BCEDLO C[C@H](CC#N)NS(=O)(=O)CCn1cc[nH+]c1 ZINC000603280001 349906336 /nfs/dbraw/zinc/90/63/36/349906336.db2.gz JSPIAKJUAFGXEM-SECBINFHSA-N 1 2 242.304 0.105 20 30 BCEDLO C#CCSCCNC(=O)[C@H]1CC(F)(F)C[NH2+]1 ZINC000375439702 166202833 /nfs/dbraw/zinc/20/28/33/166202833.db2.gz UBRFLICRJLEOIO-MRVPVSSYSA-N 1 2 248.298 0.466 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+](C)CCOCCOC ZINC000309347583 347039065 /nfs/dbraw/zinc/03/90/65/347039065.db2.gz ZICASFIUWPQOTD-JTQLQIEISA-N 1 2 231.292 0.309 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+](C)CCOCCOC ZINC000309347583 347039066 /nfs/dbraw/zinc/03/90/66/347039066.db2.gz ZICASFIUWPQOTD-JTQLQIEISA-N 1 2 231.292 0.309 20 30 BCEDLO CCC(F)(F)C[NH2+]C[C@H](O)CN(C)CCC#N ZINC000600762180 344369748 /nfs/dbraw/zinc/36/97/48/344369748.db2.gz OZVMYKQUGDPMQZ-JTQLQIEISA-N 1 2 249.305 0.828 20 30 BCEDLO CCC(F)(F)CNC[C@H](O)C[N@H+](C)CCC#N ZINC000600762180 344369749 /nfs/dbraw/zinc/36/97/49/344369749.db2.gz OZVMYKQUGDPMQZ-JTQLQIEISA-N 1 2 249.305 0.828 20 30 BCEDLO CCC(F)(F)CNC[C@H](O)C[N@@H+](C)CCC#N ZINC000600762180 344369750 /nfs/dbraw/zinc/36/97/50/344369750.db2.gz OZVMYKQUGDPMQZ-JTQLQIEISA-N 1 2 249.305 0.828 20 30 BCEDLO C=C(C)[C@@H](CO)[N@H+](C)Cc1nncn1C ZINC000672574612 488260422 /nfs/dbraw/zinc/26/04/22/488260422.db2.gz RHSDVNVNRCGQCO-SECBINFHSA-N 1 2 210.281 0.184 20 30 BCEDLO Cc1cc[nH+]cc1N1CCN(C(=O)CC#N)CC1 ZINC000408262515 344391491 /nfs/dbraw/zinc/39/14/91/344391491.db2.gz XRNPZULFQOONBV-UHFFFAOYSA-N 1 2 244.298 0.952 20 30 BCEDLO C[C@H](C#N)C[N@H+](C)[C@@H]1CCCCNC1=O ZINC000042461040 344455577 /nfs/dbraw/zinc/45/55/77/344455577.db2.gz FUERPWRCFKAKKI-NXEZZACHSA-N 1 2 209.293 0.747 20 30 BCEDLO C[C@H](C#N)C[N@@H+](C)[C@@H]1CCCCNC1=O ZINC000042461040 344455580 /nfs/dbraw/zinc/45/55/80/344455580.db2.gz FUERPWRCFKAKKI-NXEZZACHSA-N 1 2 209.293 0.747 20 30 BCEDLO C=C[C@H]([NH2+]CC[C@H](C)OC)C(=O)OC ZINC000389333928 344460124 /nfs/dbraw/zinc/46/01/24/344460124.db2.gz VZJMMZPRBVROQU-IUCAKERBSA-N 1 2 201.266 0.729 20 30 BCEDLO C=C[C@@H]([NH2+]CC[C@H](C)OC)C(=O)OC ZINC000389333926 344460154 /nfs/dbraw/zinc/46/01/54/344460154.db2.gz VZJMMZPRBVROQU-DTWKUNHWSA-N 1 2 201.266 0.729 20 30 BCEDLO CNC(=O)[C@H]1CCC[N@@H+]1Cc1ccnc(C#N)c1 ZINC000068766236 344494291 /nfs/dbraw/zinc/49/42/91/344494291.db2.gz VDHQYYXEWPHRPY-GFCCVEGCSA-N 1 2 244.298 0.664 20 30 BCEDLO CNC(=O)[C@H]1CCC[N@H+]1Cc1ccnc(C#N)c1 ZINC000068766236 344494294 /nfs/dbraw/zinc/49/42/94/344494294.db2.gz VDHQYYXEWPHRPY-GFCCVEGCSA-N 1 2 244.298 0.664 20 30 BCEDLO C[C@H](C#N)C(=O)NCCCn1cc[nH+]c1 ZINC000044814451 344549897 /nfs/dbraw/zinc/54/98/97/344549897.db2.gz MQIARFXEQNOBQT-SECBINFHSA-N 1 2 206.249 0.549 20 30 BCEDLO CCC[N@@H+](CC#N)CC[C@H]1CCNC1=O ZINC000395856217 344566566 /nfs/dbraw/zinc/56/65/66/344566566.db2.gz PFOKUOOFQFRWNR-SNVBAGLBSA-N 1 2 209.293 0.748 20 30 BCEDLO CCC[N@H+](CC#N)CC[C@H]1CCNC1=O ZINC000395856217 344566571 /nfs/dbraw/zinc/56/65/71/344566571.db2.gz PFOKUOOFQFRWNR-SNVBAGLBSA-N 1 2 209.293 0.748 20 30 BCEDLO NC(CN1CCOCC1)=[NH+]OCc1ccccc1 ZINC000111181611 344582966 /nfs/dbraw/zinc/58/29/66/344582966.db2.gz UPSZYNBILPRBCS-UHFFFAOYSA-N 1 2 249.314 0.808 20 30 BCEDLO C=C(CC)CNS(=O)(=O)CCn1cc[nH+]c1 ZINC000641527528 362480795 /nfs/dbraw/zinc/48/07/95/362480795.db2.gz PCTOADDKCBHKSQ-UHFFFAOYSA-N 1 2 243.332 0.769 20 30 BCEDLO COCC#CC[N@@H+]1CCO[C@H](CCF)C1 ZINC000626004671 344666133 /nfs/dbraw/zinc/66/61/33/344666133.db2.gz MBFUXIQPFPNUOP-LLVKDONJSA-N 1 2 215.268 0.697 20 30 BCEDLO COCC#CC[N@H+]1CCO[C@H](CCF)C1 ZINC000626004671 344666135 /nfs/dbraw/zinc/66/61/35/344666135.db2.gz MBFUXIQPFPNUOP-LLVKDONJSA-N 1 2 215.268 0.697 20 30 BCEDLO N#Cc1ccc(OC2C[NH+](CCC(N)=O)C2)cc1 ZINC000158582356 344684677 /nfs/dbraw/zinc/68/46/77/344684677.db2.gz RYSRBOPQYCURHL-UHFFFAOYSA-N 1 2 245.282 0.497 20 30 BCEDLO N#CCCS(=O)(=O)N1CCc2c[nH+]ccc21 ZINC000289211798 344695466 /nfs/dbraw/zinc/69/54/66/344695466.db2.gz SSGRKFQRPYIFHL-UHFFFAOYSA-N 1 2 237.284 0.688 20 30 BCEDLO Cc1cc(N2CC[C@H](O)C2)c(C#N)c[nH+]1 ZINC000075563195 344779765 /nfs/dbraw/zinc/77/97/65/344779765.db2.gz OTOWWWNNOBAULT-JTQLQIEISA-N 1 2 203.245 0.833 20 30 BCEDLO C[C@H](c1nnnn1C)[NH+]1CCC(C)(C#N)CC1 ZINC000408272571 345004325 /nfs/dbraw/zinc/00/43/25/345004325.db2.gz FZRSZUSVKQUJKE-SECBINFHSA-N 1 2 234.307 0.897 20 30 BCEDLO C[C@@H](C#N)NC(=O)[C@@H]1CCCc2[nH+]c[nH]c21 ZINC000408275008 345014689 /nfs/dbraw/zinc/01/46/89/345014689.db2.gz RRFQXVLORRHBPE-JGVFFNPUSA-N 1 2 218.260 0.858 20 30 BCEDLO C[C@@H](C#N)NC(=O)[C@@H]1CCCc2[nH]c[nH+]c21 ZINC000408275008 345014692 /nfs/dbraw/zinc/01/46/92/345014692.db2.gz RRFQXVLORRHBPE-JGVFFNPUSA-N 1 2 218.260 0.858 20 30 BCEDLO C[C@H]1C[N@H+](CC(=O)NCC#N)C[C@H](C2CC2)O1 ZINC000408276701 345018578 /nfs/dbraw/zinc/01/85/78/345018578.db2.gz KQGJEALICIYUMJ-GXSJLCMTSA-N 1 2 237.303 0.125 20 30 BCEDLO C[C@H]1C[N@@H+](CC(=O)NCC#N)C[C@H](C2CC2)O1 ZINC000408276701 345018580 /nfs/dbraw/zinc/01/85/80/345018580.db2.gz KQGJEALICIYUMJ-GXSJLCMTSA-N 1 2 237.303 0.125 20 30 BCEDLO Cc1cc(N(C)CC(C)(CO)CO)c(C#N)c[nH+]1 ZINC000425235234 192084409 /nfs/dbraw/zinc/08/44/09/192084409.db2.gz IDDJTDZYBNMLFR-UHFFFAOYSA-N 1 2 249.314 0.689 20 30 BCEDLO COc1cccc(C(N)=[NH+]OCCCO)c1 ZINC000127415647 345179708 /nfs/dbraw/zinc/17/97/08/345179708.db2.gz RAHVUECKOOESSO-UHFFFAOYSA-N 1 2 224.260 0.715 20 30 BCEDLO C[C@H]([C@H](C)NC(=O)CC#N)[NH+]1CCOCC1 ZINC000408313721 345124045 /nfs/dbraw/zinc/12/40/45/345124045.db2.gz MDGYPPZNUQGJCJ-VHSXEESVSA-N 1 2 225.292 0.125 20 30 BCEDLO C=C1CN(c2[nH+]cnc3c2cnn3C)C1 ZINC000641659620 362585808 /nfs/dbraw/zinc/58/58/08/362585808.db2.gz RXOLGAJNSOUNLQ-UHFFFAOYSA-N 1 2 201.233 0.740 20 30 BCEDLO Cn1cc[nH+]c1CNC(=O)c1cc(C#N)cn1C ZINC000081734468 345486520 /nfs/dbraw/zinc/48/65/20/345486520.db2.gz ZFEUEQJYZGMPDS-UHFFFAOYSA-N 1 2 243.270 0.560 20 30 BCEDLO CN(CC[NH+]1CCOCC1)c1cnccc1C#N ZINC000094154145 345681280 /nfs/dbraw/zinc/68/12/80/345681280.db2.gz FJJJZNJZJODZHM-UHFFFAOYSA-N 1 2 246.314 0.722 20 30 BCEDLO COCC#CCn1cc[nH+]c1CN1CCOCC1 ZINC000641725226 362641636 /nfs/dbraw/zinc/64/16/36/362641636.db2.gz JTJGBUJDOVWJTJ-UHFFFAOYSA-N 1 2 249.314 0.365 20 30 BCEDLO C[C@H]1C(=O)NCCC[N@H+]1Cc1cc(C#N)n(C)c1 ZINC000191543725 346035497 /nfs/dbraw/zinc/03/54/97/346035497.db2.gz QTSDNKRAYKPSSU-JTQLQIEISA-N 1 2 246.314 0.607 20 30 BCEDLO C[C@H]1C(=O)NCCC[N@@H+]1Cc1cc(C#N)n(C)c1 ZINC000191543725 346035498 /nfs/dbraw/zinc/03/54/98/346035498.db2.gz QTSDNKRAYKPSSU-JTQLQIEISA-N 1 2 246.314 0.607 20 30 BCEDLO CC(C)C[C@@H](C(=O)NCC#CCO)n1cc[nH+]c1 ZINC000635900660 346106566 /nfs/dbraw/zinc/10/65/66/346106566.db2.gz QAFFPFRQRSATLU-LBPRGKRZSA-N 1 2 249.314 0.582 20 30 BCEDLO C=CC[C@@H](CO)NC(=O)[C@@H]1C[C@H]1c1c[nH+]c[nH]1 ZINC000635796351 346065523 /nfs/dbraw/zinc/06/55/23/346065523.db2.gz LJPBTGDIIJPADC-IVZWLZJFSA-N 1 2 235.287 0.566 20 30 BCEDLO C=CC[C@@H](CO)NC(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1 ZINC000635796351 346065524 /nfs/dbraw/zinc/06/55/24/346065524.db2.gz LJPBTGDIIJPADC-IVZWLZJFSA-N 1 2 235.287 0.566 20 30 BCEDLO C=CCN1CC[C@H](N(C)Cc2[nH]cc(C)[nH+]2)C1=O ZINC000628259238 346259166 /nfs/dbraw/zinc/25/91/66/346259166.db2.gz MMMYBCNTLJKQEJ-NSHDSACASA-N 1 2 248.330 0.937 20 30 BCEDLO C=C(Cl)C[N@@H+](CC)[C@@H]1CCNC1=O ZINC000282188228 346384890 /nfs/dbraw/zinc/38/48/90/346384890.db2.gz BUCWWVHFZMDJJA-MRVPVSSYSA-N 1 2 202.685 0.949 20 30 BCEDLO C=C(Cl)C[N@H+](CC)[C@@H]1CCNC1=O ZINC000282188228 346384891 /nfs/dbraw/zinc/38/48/91/346384891.db2.gz BUCWWVHFZMDJJA-MRVPVSSYSA-N 1 2 202.685 0.949 20 30 BCEDLO C=CCOCCNC(=O)CCc1c[nH+]cn1C ZINC000684476114 488319636 /nfs/dbraw/zinc/31/96/36/488319636.db2.gz RSHJEYVJVXARCH-UHFFFAOYSA-N 1 2 237.303 0.672 20 30 BCEDLO C=CCOCCNC(=O)CCc1c[nH+]c[nH]1 ZINC000684475553 488319007 /nfs/dbraw/zinc/31/90/07/488319007.db2.gz MGTBIJIGJOQQMZ-UHFFFAOYSA-N 1 2 223.276 0.661 20 30 BCEDLO C=CCOCCNC(=O)CCc1c[nH]c[nH+]1 ZINC000684475553 488319010 /nfs/dbraw/zinc/31/90/10/488319010.db2.gz MGTBIJIGJOQQMZ-UHFFFAOYSA-N 1 2 223.276 0.661 20 30 BCEDLO Cc1ccc(C(=O)N[C@@](C)(C#N)C[NH+](C)C)cn1 ZINC000580611278 365813748 /nfs/dbraw/zinc/81/37/48/365813748.db2.gz SCIBVISDZWZYAQ-ZDUSSCGKSA-N 1 2 246.314 0.964 20 30 BCEDLO Cc1cc(C#N)nc(-n2c[nH+]c(CCCO)c2)n1 ZINC000587972498 346608270 /nfs/dbraw/zinc/60/82/70/346608270.db2.gz MRKHCMHLUNCFCA-UHFFFAOYSA-N 1 2 243.270 0.767 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)C1CCC1 ZINC000589827888 346741672 /nfs/dbraw/zinc/74/16/72/346741672.db2.gz YWHDPXNHEXXYER-NSHDSACASA-N 1 2 209.293 0.747 20 30 BCEDLO C=CC[C@H](CO)NC(=O)[C@@H]1CCc2[nH+]ccn2C1 ZINC000364282741 347359006 /nfs/dbraw/zinc/35/90/06/347359006.db2.gz NXLOPEJXQMHCEF-GHMZBOCLSA-N 1 2 249.314 0.499 20 30 BCEDLO N#CC1CN(C(=O)CCn2cc[nH+]c2)C1 ZINC000590486260 347377031 /nfs/dbraw/zinc/37/70/31/347377031.db2.gz WUTRCJCZRNHCRF-UHFFFAOYSA-N 1 2 204.233 0.255 20 30 BCEDLO N#Cc1nccnc1N1CCc2[nH+]c[nH]c2C1 ZINC000590567863 347469462 /nfs/dbraw/zinc/46/94/62/347469462.db2.gz VLNWZHQWXXFFQX-UHFFFAOYSA-N 1 2 226.243 0.634 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1CC[C@@H](C(=O)N(C)C)C1 ZINC000591048055 347615634 /nfs/dbraw/zinc/61/56/34/347615634.db2.gz FMRIFRMDYLOSDL-ZJUUUORDSA-N 1 2 240.303 0.124 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1CC[C@@H](C(=O)N(C)C)C1 ZINC000591048055 347615638 /nfs/dbraw/zinc/61/56/38/347615638.db2.gz FMRIFRMDYLOSDL-ZJUUUORDSA-N 1 2 240.303 0.124 20 30 BCEDLO N#CCCCCNc1[nH+]cnc2c1OCCN2 ZINC000591145011 347620818 /nfs/dbraw/zinc/62/08/18/347620818.db2.gz NHPVMYQUVSMCND-UHFFFAOYSA-N 1 2 233.275 0.499 20 30 BCEDLO N#CCCCCNc1nc[nH+]c2c1OCCN2 ZINC000591145011 347620821 /nfs/dbraw/zinc/62/08/21/347620821.db2.gz NHPVMYQUVSMCND-UHFFFAOYSA-N 1 2 233.275 0.499 20 30 BCEDLO C=CCOCCNC(=O)[C@@H]1CCc2[nH+]ccn2C1 ZINC000365005623 347695550 /nfs/dbraw/zinc/69/55/50/347695550.db2.gz RVFICWKEMFTXOT-LLVKDONJSA-N 1 2 249.314 0.764 20 30 BCEDLO Cc1nnc(CNc2cc(C)[nH+]cc2C#N)o1 ZINC000591817868 347700755 /nfs/dbraw/zinc/70/07/55/347700755.db2.gz JTSUSDNPNDWICP-UHFFFAOYSA-N 1 2 229.243 0.987 20 30 BCEDLO Cc1nc(N2CC[C@@](O)(CC#N)C2)cc[nH+]1 ZINC000591976244 347723590 /nfs/dbraw/zinc/72/35/90/347723590.db2.gz NCEXKZPPIBPASY-NSHDSACASA-N 1 2 218.260 0.640 20 30 BCEDLO CNC(=O)[C@H]1CCC[N@@H+]1Cc1ccncc1C#N ZINC000592064802 347726114 /nfs/dbraw/zinc/72/61/14/347726114.db2.gz VCAVTCNXYRJEPT-GFCCVEGCSA-N 1 2 244.298 0.664 20 30 BCEDLO CNC(=O)[C@H]1CCC[N@H+]1Cc1ccncc1C#N ZINC000592064802 347726117 /nfs/dbraw/zinc/72/61/17/347726117.db2.gz VCAVTCNXYRJEPT-GFCCVEGCSA-N 1 2 244.298 0.664 20 30 BCEDLO N#Cc1cnccc1C[N@H+]1CCC[C@H](O)C1 ZINC000592056216 347731540 /nfs/dbraw/zinc/73/15/40/347731540.db2.gz YZJDNNOMEGJXRE-LBPRGKRZSA-N 1 2 217.272 0.910 20 30 BCEDLO N#Cc1cnccc1C[N@@H+]1CCC[C@H](O)C1 ZINC000592056216 347731541 /nfs/dbraw/zinc/73/15/41/347731541.db2.gz YZJDNNOMEGJXRE-LBPRGKRZSA-N 1 2 217.272 0.910 20 30 BCEDLO CO[C@@H]1C[N@H+](Cc2ccncc2C#N)C[C@@H]1OC ZINC000592114877 347735704 /nfs/dbraw/zinc/73/57/04/347735704.db2.gz WKZPVIGENBCDPZ-BETUJISGSA-N 1 2 247.298 0.799 20 30 BCEDLO CO[C@@H]1C[N@@H+](Cc2ccncc2C#N)C[C@@H]1OC ZINC000592114877 347735705 /nfs/dbraw/zinc/73/57/05/347735705.db2.gz WKZPVIGENBCDPZ-BETUJISGSA-N 1 2 247.298 0.799 20 30 BCEDLO N#Cc1cnccc1C[N@H+]1CCOC[C@H](O)C1 ZINC000592124366 347737989 /nfs/dbraw/zinc/73/79/89/347737989.db2.gz DQIJTFGWZAEIHV-GFCCVEGCSA-N 1 2 233.271 0.146 20 30 BCEDLO N#Cc1cnccc1C[N@@H+]1CCOC[C@H](O)C1 ZINC000592124366 347737992 /nfs/dbraw/zinc/73/79/92/347737992.db2.gz DQIJTFGWZAEIHV-GFCCVEGCSA-N 1 2 233.271 0.146 20 30 BCEDLO N#CC[C@@]1(O)CC[N@H+](CC2(C#N)CC2)C1 ZINC000592150219 347741643 /nfs/dbraw/zinc/74/16/43/347741643.db2.gz BDTIIVXXINUWLF-LLVKDONJSA-N 1 2 205.261 0.641 20 30 BCEDLO N#CC[C@@]1(O)CC[N@@H+](CC2(C#N)CC2)C1 ZINC000592150219 347741645 /nfs/dbraw/zinc/74/16/45/347741645.db2.gz BDTIIVXXINUWLF-LLVKDONJSA-N 1 2 205.261 0.641 20 30 BCEDLO COc1ccnc(C[N@@H+]2CC[C@](O)(CC#N)C2)c1 ZINC000592152073 347743080 /nfs/dbraw/zinc/74/30/80/347743080.db2.gz TVKVSJVVPZUHQB-CYBMUJFWSA-N 1 2 247.298 0.941 20 30 BCEDLO COc1ccnc(C[N@H+]2CC[C@](O)(CC#N)C2)c1 ZINC000592152073 347743084 /nfs/dbraw/zinc/74/30/84/347743084.db2.gz TVKVSJVVPZUHQB-CYBMUJFWSA-N 1 2 247.298 0.941 20 30 BCEDLO N#CC[C@@]1(O)CC[N@H+](Cc2ccncc2C#N)C1 ZINC000592152943 347743890 /nfs/dbraw/zinc/74/38/90/347743890.db2.gz GSAPUIUYLDMLTP-CYBMUJFWSA-N 1 2 242.282 0.804 20 30 BCEDLO N#CC[C@@]1(O)CC[N@@H+](Cc2ccncc2C#N)C1 ZINC000592152943 347743894 /nfs/dbraw/zinc/74/38/94/347743894.db2.gz GSAPUIUYLDMLTP-CYBMUJFWSA-N 1 2 242.282 0.804 20 30 BCEDLO CC(=O)NCC[N@@H+](C)Cc1ccncc1C#N ZINC000592153980 347744282 /nfs/dbraw/zinc/74/42/82/347744282.db2.gz DIACEAIEGDTDJL-UHFFFAOYSA-N 1 2 232.287 0.521 20 30 BCEDLO CC(=O)NCC[N@H+](C)Cc1ccncc1C#N ZINC000592153980 347744286 /nfs/dbraw/zinc/74/42/86/347744286.db2.gz DIACEAIEGDTDJL-UHFFFAOYSA-N 1 2 232.287 0.521 20 30 BCEDLO N#CC[C@@]1(O)CC[N@H+](Cc2cc[nH]n2)C1 ZINC000592154571 347744650 /nfs/dbraw/zinc/74/46/50/347744650.db2.gz UFZAXSKIZAMOCD-SNVBAGLBSA-N 1 2 206.249 0.260 20 30 BCEDLO N#CC[C@@]1(O)CC[N@@H+](Cc2cc[nH]n2)C1 ZINC000592154571 347744653 /nfs/dbraw/zinc/74/46/53/347744653.db2.gz UFZAXSKIZAMOCD-SNVBAGLBSA-N 1 2 206.249 0.260 20 30 BCEDLO Cc1nnc([C@@H](C)[N@@H+]2CC[C@@](O)(CC#N)C2)[nH]1 ZINC000592155317 347745534 /nfs/dbraw/zinc/74/55/34/347745534.db2.gz ZTUDZKFCIYVIRP-KCJUWKMLSA-N 1 2 235.291 0.525 20 30 BCEDLO Cc1nnc([C@@H](C)[N@H+]2CC[C@@](O)(CC#N)C2)[nH]1 ZINC000592155317 347745535 /nfs/dbraw/zinc/74/55/35/347745535.db2.gz ZTUDZKFCIYVIRP-KCJUWKMLSA-N 1 2 235.291 0.525 20 30 BCEDLO C[C@H](C#N)C[NH2+]Cc1cnc2c(C#N)cnn2c1 ZINC000592507644 347792284 /nfs/dbraw/zinc/79/22/84/347792284.db2.gz WLWHTAXRPYQDGM-SECBINFHSA-N 1 2 240.270 0.850 20 30 BCEDLO C[C@@H]1C[N@H+](CC(=O)NCC#N)C2(CCC2)CO1 ZINC000593093442 347853756 /nfs/dbraw/zinc/85/37/56/347853756.db2.gz TVHAOUJVZQIINL-SNVBAGLBSA-N 1 2 237.303 0.270 20 30 BCEDLO C[C@@H]1C[N@@H+](CC(=O)NCC#N)C2(CCC2)CO1 ZINC000593093442 347853757 /nfs/dbraw/zinc/85/37/57/347853757.db2.gz TVHAOUJVZQIINL-SNVBAGLBSA-N 1 2 237.303 0.270 20 30 BCEDLO N#CC1(C[N@H+]2C[C@@H]3C[C@H]2C[S@]3=O)CC1 ZINC000593102306 347858755 /nfs/dbraw/zinc/85/87/55/347858755.db2.gz VOVUGZKELYWGLL-UINNMSKDSA-N 1 2 210.302 0.495 20 30 BCEDLO N#CC1(C[N@@H+]2C[C@@H]3C[C@H]2C[S@]3=O)CC1 ZINC000593102306 347858758 /nfs/dbraw/zinc/85/87/58/347858758.db2.gz VOVUGZKELYWGLL-UINNMSKDSA-N 1 2 210.302 0.495 20 30 BCEDLO Cc1ccn(CC(=O)N[C@@](C)(C#N)C[NH+](C)C)n1 ZINC000593153450 347865932 /nfs/dbraw/zinc/86/59/32/347865932.db2.gz QVDXSKNALIHARE-LBPRGKRZSA-N 1 2 249.318 0.152 20 30 BCEDLO CO[C@H](C)CCC(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000593154785 347866895 /nfs/dbraw/zinc/86/68/95/347866895.db2.gz CTVBEWFDYNIQTH-PWSUYJOCSA-N 1 2 241.335 0.762 20 30 BCEDLO CC[C@@H](C#N)C(=O)N1CCn2c[nH+]cc2C1 ZINC000593715322 347935742 /nfs/dbraw/zinc/93/57/42/347935742.db2.gz IRDMVUIFAAAPQH-VIFPVBQESA-N 1 2 218.260 0.775 20 30 BCEDLO N#Cc1ccc(C[N@H+]2CC[C@@](F)(CO)C2)nc1 ZINC000593985985 347979117 /nfs/dbraw/zinc/97/91/17/347979117.db2.gz RYNXZTGJAAQHAG-LBPRGKRZSA-N 1 2 235.262 0.860 20 30 BCEDLO N#Cc1ccc(C[N@@H+]2CC[C@@](F)(CO)C2)nc1 ZINC000593985985 347979120 /nfs/dbraw/zinc/97/91/20/347979120.db2.gz RYNXZTGJAAQHAG-LBPRGKRZSA-N 1 2 235.262 0.860 20 30 BCEDLO C=C[C@H]([NH2+]CC1(COC)CC1)C(=O)OC ZINC000594552076 348068202 /nfs/dbraw/zinc/06/82/02/348068202.db2.gz JBSGNZLKHKCVFS-VIFPVBQESA-N 1 2 213.277 0.730 20 30 BCEDLO CC1(C)C[NH+](CC(=O)N[C@]2(C#N)CCOC2)C1 ZINC000594343468 348037395 /nfs/dbraw/zinc/03/73/95/348037395.db2.gz LKFVFBRULNJDIA-LBPRGKRZSA-N 1 2 237.303 0.127 20 30 BCEDLO CO[C@](C)(CO)CNc1cc(C)[nH+]cc1C#N ZINC000594590133 348078558 /nfs/dbraw/zinc/07/85/58/348078558.db2.gz UOXAHCGPTCXBPX-LBPRGKRZSA-N 1 2 235.287 0.493 20 30 BCEDLO CC#CC[NH2+]Cc1cn(C2(C(=O)OC)CC2)nn1 ZINC000594650103 348088887 /nfs/dbraw/zinc/08/88/87/348088887.db2.gz RIPAQOBURIBBLQ-UHFFFAOYSA-N 1 2 248.286 0.053 20 30 BCEDLO C=CCCS(=O)(=O)NCCn1cc[nH+]c1 ZINC000119369262 166290373 /nfs/dbraw/zinc/29/03/73/166290373.db2.gz VIZYVDXFRSENKP-UHFFFAOYSA-N 1 2 229.305 0.379 20 30 BCEDLO CC[N@H+](CCc1c[nH]nn1)C[C@@H](C)C#N ZINC000595299248 348217620 /nfs/dbraw/zinc/21/76/20/348217620.db2.gz XWHJKECMEVZOKA-VIFPVBQESA-N 1 2 207.281 0.829 20 30 BCEDLO CC[N@@H+](CCc1c[nH]nn1)C[C@@H](C)C#N ZINC000595299248 348217622 /nfs/dbraw/zinc/21/76/22/348217622.db2.gz XWHJKECMEVZOKA-VIFPVBQESA-N 1 2 207.281 0.829 20 30 BCEDLO CC[N@H+](CCc1cn[nH]n1)C[C@@H](C)C#N ZINC000595299248 348217623 /nfs/dbraw/zinc/21/76/23/348217623.db2.gz XWHJKECMEVZOKA-VIFPVBQESA-N 1 2 207.281 0.829 20 30 BCEDLO CC[N@@H+](CCc1cn[nH]n1)C[C@@H](C)C#N ZINC000595299248 348217626 /nfs/dbraw/zinc/21/76/26/348217626.db2.gz XWHJKECMEVZOKA-VIFPVBQESA-N 1 2 207.281 0.829 20 30 BCEDLO C[C@H]1C(=O)NCC[N@H+]1CCc1ccc(C#N)cc1 ZINC000595307397 348222200 /nfs/dbraw/zinc/22/22/00/348222200.db2.gz UVYFVFUJDSDGEJ-NSHDSACASA-N 1 2 243.310 0.921 20 30 BCEDLO C[C@H]1C(=O)NCC[N@@H+]1CCc1ccc(C#N)cc1 ZINC000595307397 348222203 /nfs/dbraw/zinc/22/22/03/348222203.db2.gz UVYFVFUJDSDGEJ-NSHDSACASA-N 1 2 243.310 0.921 20 30 BCEDLO Cn1cc[nH+]c1CNC(=O)N1CC[C@](C)(C#N)C1 ZINC000595515478 348259789 /nfs/dbraw/zinc/25/97/89/348259789.db2.gz KWDJYJFPILGFEF-GFCCVEGCSA-N 1 2 247.302 0.865 20 30 BCEDLO N#CC[N@@H+](C[C@H]1CNC(=O)C1)C1CCCC1 ZINC000595329773 348228386 /nfs/dbraw/zinc/22/83/86/348228386.db2.gz WEMMMUBOJKLJSV-SNVBAGLBSA-N 1 2 221.304 0.891 20 30 BCEDLO N#CC[N@H+](C[C@H]1CNC(=O)C1)C1CCCC1 ZINC000595329773 348228387 /nfs/dbraw/zinc/22/83/87/348228387.db2.gz WEMMMUBOJKLJSV-SNVBAGLBSA-N 1 2 221.304 0.891 20 30 BCEDLO CC#CC[N@H+]1CCCN(CCC)C(=O)C1 ZINC000189409226 187391718 /nfs/dbraw/zinc/39/17/18/187391718.db2.gz CWYPLBUUCNADAQ-UHFFFAOYSA-N 1 2 208.305 0.954 20 30 BCEDLO CC#CC[N@@H+]1CCCN(CCC)C(=O)C1 ZINC000189409226 187391720 /nfs/dbraw/zinc/39/17/20/187391720.db2.gz CWYPLBUUCNADAQ-UHFFFAOYSA-N 1 2 208.305 0.954 20 30 BCEDLO C[N@H+](CCCSCC#N)Cc1n[nH]c(=O)o1 ZINC000595545928 348267549 /nfs/dbraw/zinc/26/75/49/348267549.db2.gz BDZRGMUFGXSRQW-UHFFFAOYSA-N 1 2 242.304 0.854 20 30 BCEDLO C[N@@H+](CCCSCC#N)Cc1n[nH]c(=O)o1 ZINC000595545928 348267551 /nfs/dbraw/zinc/26/75/51/348267551.db2.gz BDZRGMUFGXSRQW-UHFFFAOYSA-N 1 2 242.304 0.854 20 30 BCEDLO C[N@H+](Cc1n[nH]c(=O)o1)[C@@H]1CC[C@@H](C#N)C1 ZINC000595547820 348268658 /nfs/dbraw/zinc/26/86/58/348268658.db2.gz STGMAFIERJRTBN-HTQZYQBOSA-N 1 2 222.248 0.899 20 30 BCEDLO C[N@@H+](Cc1n[nH]c(=O)o1)[C@@H]1CC[C@@H](C#N)C1 ZINC000595547820 348268659 /nfs/dbraw/zinc/26/86/59/348268659.db2.gz STGMAFIERJRTBN-HTQZYQBOSA-N 1 2 222.248 0.899 20 30 BCEDLO COc1cc(C[N@@H+]2CC[C@](O)(CC#N)C2)on1 ZINC000595559475 348281199 /nfs/dbraw/zinc/28/11/99/348281199.db2.gz SQGQPBUOBAQWFL-LLVKDONJSA-N 1 2 237.259 0.534 20 30 BCEDLO COc1cc(C[N@H+]2CC[C@](O)(CC#N)C2)on1 ZINC000595559475 348281202 /nfs/dbraw/zinc/28/12/02/348281202.db2.gz SQGQPBUOBAQWFL-LLVKDONJSA-N 1 2 237.259 0.534 20 30 BCEDLO C[C@@]1(C2CC2)C[N@H+](CC(=O)NCC#N)CCO1 ZINC000595617226 348289947 /nfs/dbraw/zinc/28/99/47/348289947.db2.gz GYMZTEDFPGCUKN-LBPRGKRZSA-N 1 2 237.303 0.127 20 30 BCEDLO C[C@@]1(C2CC2)C[N@@H+](CC(=O)NCC#N)CCO1 ZINC000595617226 348289948 /nfs/dbraw/zinc/28/99/48/348289948.db2.gz GYMZTEDFPGCUKN-LBPRGKRZSA-N 1 2 237.303 0.127 20 30 BCEDLO C[N@@H+](Cc1ccncc1C#N)C[C@H]1COCCO1 ZINC000595738596 348319280 /nfs/dbraw/zinc/31/92/80/348319280.db2.gz WRBZJOCTOFFZOJ-ZDUSSCGKSA-N 1 2 247.298 0.800 20 30 BCEDLO C[N@H+](Cc1ccncc1C#N)C[C@H]1COCCO1 ZINC000595738596 348319283 /nfs/dbraw/zinc/31/92/83/348319283.db2.gz WRBZJOCTOFFZOJ-ZDUSSCGKSA-N 1 2 247.298 0.800 20 30 BCEDLO N#CCN(CC[NH+]1CCOCC1)CC1CC1 ZINC000595808153 348348770 /nfs/dbraw/zinc/34/87/70/348348770.db2.gz LSJZBKZNYBVYMQ-UHFFFAOYSA-N 1 2 223.320 0.554 20 30 BCEDLO COC(=O)[C@@](C)(CCF)[NH2+]CCOCCC#N ZINC000595777265 348338815 /nfs/dbraw/zinc/33/88/15/348338815.db2.gz XSNISFSHNQTRBE-LLVKDONJSA-N 1 2 246.282 0.798 20 30 BCEDLO CC(C)NC(=O)C[N@@H+]1CC[C@](C)(C#N)C1 ZINC000595833564 348367263 /nfs/dbraw/zinc/36/72/63/348367263.db2.gz DMXZUWMTPGKFDI-LLVKDONJSA-N 1 2 209.293 0.747 20 30 BCEDLO CC(C)NC(=O)C[N@H+]1CC[C@](C)(C#N)C1 ZINC000595833564 348367265 /nfs/dbraw/zinc/36/72/65/348367265.db2.gz DMXZUWMTPGKFDI-LLVKDONJSA-N 1 2 209.293 0.747 20 30 BCEDLO CNC(=O)NC(=O)[C@H](C)[N@@H+]1CC[C@](C)(C#N)C1 ZINC000595835543 348369033 /nfs/dbraw/zinc/36/90/33/348369033.db2.gz SCYFLDMRWMFGFB-GZMMTYOYSA-N 1 2 238.291 0.066 20 30 BCEDLO CNC(=O)NC(=O)[C@H](C)[N@H+]1CC[C@](C)(C#N)C1 ZINC000595835543 348369036 /nfs/dbraw/zinc/36/90/36/348369036.db2.gz SCYFLDMRWMFGFB-GZMMTYOYSA-N 1 2 238.291 0.066 20 30 BCEDLO C[C@@H](C(=O)NC1CC1)[N@@H+]1CC[C@@](C)(C#N)C1 ZINC000595835153 348369111 /nfs/dbraw/zinc/36/91/11/348369111.db2.gz OVGHIPRKSBJRTG-CABZTGNLSA-N 1 2 221.304 0.889 20 30 BCEDLO C[C@@H](C(=O)NC1CC1)[N@H+]1CC[C@@](C)(C#N)C1 ZINC000595835153 348369114 /nfs/dbraw/zinc/36/91/14/348369114.db2.gz OVGHIPRKSBJRTG-CABZTGNLSA-N 1 2 221.304 0.889 20 30 BCEDLO CN(C)S(=O)(=O)CC[N@@H+]1CC[C@](C)(C#N)C1 ZINC000595841280 348376441 /nfs/dbraw/zinc/37/64/41/348376441.db2.gz JTBIPGAUTPRZQK-SNVBAGLBSA-N 1 2 245.348 0.113 20 30 BCEDLO CN(C)S(=O)(=O)CC[N@H+]1CC[C@](C)(C#N)C1 ZINC000595841280 348376442 /nfs/dbraw/zinc/37/64/42/348376442.db2.gz JTBIPGAUTPRZQK-SNVBAGLBSA-N 1 2 245.348 0.113 20 30 BCEDLO C[C@@H](C[NH+]1CCOCC1)N1CC[C@@](C)(C#N)C1 ZINC000595842888 348379120 /nfs/dbraw/zinc/37/91/20/348379120.db2.gz HYMWEZGBHWKSMK-STQMWFEESA-N 1 2 237.347 0.943 20 30 BCEDLO C[C@H]1C[N@H+](CCN2CC[C@@](C)(C#N)C2)CCO1 ZINC000595844227 348381907 /nfs/dbraw/zinc/38/19/07/348381907.db2.gz RREPKZUJRINPJM-STQMWFEESA-N 1 2 237.347 0.943 20 30 BCEDLO C[C@H]1C[N@@H+](CCN2CC[C@@](C)(C#N)C2)CCO1 ZINC000595844227 348381909 /nfs/dbraw/zinc/38/19/09/348381909.db2.gz RREPKZUJRINPJM-STQMWFEESA-N 1 2 237.347 0.943 20 30 BCEDLO C[C@H]1CN(CC[N@@H+]2CC[C@@](C)(C#N)C2)CCO1 ZINC000595844227 348381910 /nfs/dbraw/zinc/38/19/10/348381910.db2.gz RREPKZUJRINPJM-STQMWFEESA-N 1 2 237.347 0.943 20 30 BCEDLO C[C@H]1CN(CC[N@H+]2CC[C@@](C)(C#N)C2)CCO1 ZINC000595844227 348381911 /nfs/dbraw/zinc/38/19/11/348381911.db2.gz RREPKZUJRINPJM-STQMWFEESA-N 1 2 237.347 0.943 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1oncc1C(=O)OC ZINC000595874647 348387070 /nfs/dbraw/zinc/38/70/70/348387070.db2.gz XSDFJBDZKZALGK-SSDOTTSWSA-N 1 2 226.232 0.098 20 30 BCEDLO CN(Cc1[nH]cc[nH+]1)c1c(C#N)cnn1C ZINC000596131843 348446881 /nfs/dbraw/zinc/44/68/81/348446881.db2.gz CYTJVUZBKRGMMX-UHFFFAOYSA-N 1 2 216.248 0.651 20 30 BCEDLO CC#CCNC(=O)N[C@@H](C)Cn1cc[nH+]c1 ZINC000270583248 187399163 /nfs/dbraw/zinc/39/91/63/187399163.db2.gz QPALCRZSTLDUCU-JTQLQIEISA-N 1 2 220.276 0.594 20 30 BCEDLO C[C@@H](CC#N)C(=O)NCCn1cc[nH+]c1 ZINC000596795121 348623064 /nfs/dbraw/zinc/62/30/64/348623064.db2.gz XDPQVVPXCLWUEQ-VIFPVBQESA-N 1 2 206.249 0.549 20 30 BCEDLO C[C@H](Cn1cc[nH+]c1)NC(=O)[C@H](C)CC#N ZINC000596812582 348624988 /nfs/dbraw/zinc/62/49/88/348624988.db2.gz HHMSSLPSVHPBOS-NXEZZACHSA-N 1 2 220.276 0.938 20 30 BCEDLO CCN(CC#N)C(=O)[C@@H]1CCc2c[nH+]cn2C1 ZINC000596918512 348634063 /nfs/dbraw/zinc/63/40/63/348634063.db2.gz GOPFDBRIIJHFOA-SNVBAGLBSA-N 1 2 232.287 0.818 20 30 BCEDLO C[C@H](CC#N)NC(=O)[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000596994903 348640463 /nfs/dbraw/zinc/64/04/63/348640463.db2.gz KIHQBPWQEVNZLP-BDAKNGLRSA-N 1 2 232.287 0.933 20 30 BCEDLO C[C@H](CC#N)NC(=O)[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000596994903 348640465 /nfs/dbraw/zinc/64/04/65/348640465.db2.gz KIHQBPWQEVNZLP-BDAKNGLRSA-N 1 2 232.287 0.933 20 30 BCEDLO C[C@H](CC#N)C(=O)N[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000597412266 348731194 /nfs/dbraw/zinc/73/11/94/348731194.db2.gz JNWAUKLUPWITGJ-RKDXNWHRSA-N 1 2 232.287 0.933 20 30 BCEDLO C[C@H](CC#N)C(=O)N[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000597412266 348731198 /nfs/dbraw/zinc/73/11/98/348731198.db2.gz JNWAUKLUPWITGJ-RKDXNWHRSA-N 1 2 232.287 0.933 20 30 BCEDLO C[C@H](C#N)CNC(=O)[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000597200893 348675029 /nfs/dbraw/zinc/67/50/29/348675029.db2.gz JYFODANGBWFUGR-RKDXNWHRSA-N 1 2 232.287 0.790 20 30 BCEDLO C[C@H](C#N)CNC(=O)[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000597200893 348675031 /nfs/dbraw/zinc/67/50/31/348675031.db2.gz JYFODANGBWFUGR-RKDXNWHRSA-N 1 2 232.287 0.790 20 30 BCEDLO CC(C)N1CC[C@@H]([NH2+][C@H](C)CC#N)C1=O ZINC000308830984 348760738 /nfs/dbraw/zinc/76/07/38/348760738.db2.gz AKHNATVVBFJPPH-NXEZZACHSA-N 1 2 209.293 0.887 20 30 BCEDLO C[C@H](C#N)C(=O)NCC[N@@H+]1C[C@@H](C)OC[C@H]1C ZINC000598001338 348854878 /nfs/dbraw/zinc/85/48/78/348854878.db2.gz ZGLVKBUOLIPUHF-GMTAPVOTSA-N 1 2 239.319 0.371 20 30 BCEDLO C[C@H](C#N)C(=O)NCC[N@H+]1C[C@@H](C)OC[C@H]1C ZINC000598001338 348854880 /nfs/dbraw/zinc/85/48/80/348854880.db2.gz ZGLVKBUOLIPUHF-GMTAPVOTSA-N 1 2 239.319 0.371 20 30 BCEDLO C[C@@H](C#N)C(=O)NCC[N@@H+]1C[C@@H](C)OC[C@H]1C ZINC000598001339 348854963 /nfs/dbraw/zinc/85/49/63/348854963.db2.gz ZGLVKBUOLIPUHF-HBNTYKKESA-N 1 2 239.319 0.371 20 30 BCEDLO C[C@@H](C#N)C(=O)NCC[N@H+]1C[C@@H](C)OC[C@H]1C ZINC000598001339 348854965 /nfs/dbraw/zinc/85/49/65/348854965.db2.gz ZGLVKBUOLIPUHF-HBNTYKKESA-N 1 2 239.319 0.371 20 30 BCEDLO C[C@@H]1C[N@H+](C[C@@H](O)CC(C)(C)C#N)CC(=O)N1 ZINC000598619891 349002030 /nfs/dbraw/zinc/00/20/30/349002030.db2.gz IKWACYDMRHZKLO-ZJUUUORDSA-N 1 2 239.319 0.107 20 30 BCEDLO C[C@@H]1C[N@@H+](C[C@@H](O)CC(C)(C)C#N)CC(=O)N1 ZINC000598619891 349002033 /nfs/dbraw/zinc/00/20/33/349002033.db2.gz IKWACYDMRHZKLO-ZJUUUORDSA-N 1 2 239.319 0.107 20 30 BCEDLO C[C@@H](CC#N)C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000598836769 349053147 /nfs/dbraw/zinc/05/31/47/349053147.db2.gz QUVNQVYDORYWHX-ONGXEEELSA-N 1 2 222.292 0.496 20 30 BCEDLO C[N@@H+]1CCOC[C@@H]1CNc1cc(C#N)ccn1 ZINC000599159689 349108560 /nfs/dbraw/zinc/10/85/60/349108560.db2.gz BUKMHXWJBVRJJL-NSHDSACASA-N 1 2 232.287 0.696 20 30 BCEDLO C[N@H+]1CCOC[C@@H]1CNc1cc(C#N)ccn1 ZINC000599159689 349108564 /nfs/dbraw/zinc/10/85/64/349108564.db2.gz BUKMHXWJBVRJJL-NSHDSACASA-N 1 2 232.287 0.696 20 30 BCEDLO COc1ccc[nH+]c1N1CC[C@@](O)(CC#N)C1 ZINC000599094325 349092767 /nfs/dbraw/zinc/09/27/67/349092767.db2.gz GXHOLHCTWGYVHF-LBPRGKRZSA-N 1 2 233.271 0.945 20 30 BCEDLO N#CC1(CNc2nc(N)[nH+]c(N)n2)CCCCC1 ZINC000599104459 349094747 /nfs/dbraw/zinc/09/47/47/349094747.db2.gz BHHRJOUIYJQYAV-UHFFFAOYSA-N 1 2 247.306 0.005 20 30 BCEDLO Cc1cc(N[C@H]2C[C@H](C(N)=O)C2)c(C#N)c[nH+]1 ZINC000599143537 349099447 /nfs/dbraw/zinc/09/94/47/349099447.db2.gz DQNNSUUESUQDNW-CZMCAQCFSA-N 1 2 230.271 0.359 20 30 BCEDLO N#CCCCC(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000598947021 349065303 /nfs/dbraw/zinc/06/53/03/349065303.db2.gz LNCFEXANMBOYDA-SECBINFHSA-N 1 2 218.260 0.618 20 30 BCEDLO C[N@@H+]1CCOC[C@@H]1CNc1ncccc1C#N ZINC000599160800 349108793 /nfs/dbraw/zinc/10/87/93/349108793.db2.gz OGZDAOOSSILYAS-NSHDSACASA-N 1 2 232.287 0.696 20 30 BCEDLO C[N@H+]1CCOC[C@@H]1CNc1ncccc1C#N ZINC000599160800 349108797 /nfs/dbraw/zinc/10/87/97/349108797.db2.gz OGZDAOOSSILYAS-NSHDSACASA-N 1 2 232.287 0.696 20 30 BCEDLO Cc1cc(NC[C@H]2C[C@@H](O)C2)c(C#N)c[nH+]1 ZINC000599174507 349112096 /nfs/dbraw/zinc/11/20/96/349112096.db2.gz RIQMCMYHRJGGIP-JGZJWPJOSA-N 1 2 217.272 0.866 20 30 BCEDLO CCOC(=O)C[C@H](O)C[N@@H+]1CC[C@@](C)(C#N)C1 ZINC000599475817 349191626 /nfs/dbraw/zinc/19/16/26/349191626.db2.gz XHSLMPMUMGJHJN-JQWIXIFHSA-N 1 2 240.303 0.536 20 30 BCEDLO CCOC(=O)C[C@H](O)C[N@H+]1CC[C@@](C)(C#N)C1 ZINC000599475817 349191628 /nfs/dbraw/zinc/19/16/28/349191628.db2.gz XHSLMPMUMGJHJN-JQWIXIFHSA-N 1 2 240.303 0.536 20 30 BCEDLO N#CCCC[NH+]1CCN(c2nccnn2)CC1 ZINC000599508971 349213712 /nfs/dbraw/zinc/21/37/12/349213712.db2.gz CGZZCJFDYAXGEJ-UHFFFAOYSA-N 1 2 232.291 0.297 20 30 BCEDLO C=CC[N@@H+]1C[C@H](C(=O)OC)CC[C@@H]1C(=O)OC ZINC000599588354 349227403 /nfs/dbraw/zinc/22/74/03/349227403.db2.gz VZCHGOXTFQGALM-NXEZZACHSA-N 1 2 241.287 0.599 20 30 BCEDLO C=CC[N@H+]1C[C@H](C(=O)OC)CC[C@@H]1C(=O)OC ZINC000599588354 349227404 /nfs/dbraw/zinc/22/74/04/349227404.db2.gz VZCHGOXTFQGALM-NXEZZACHSA-N 1 2 241.287 0.599 20 30 BCEDLO N#CCNC(=O)C[N@H+]1CCc2c(O)cccc2C1 ZINC000599646994 349239947 /nfs/dbraw/zinc/23/99/47/349239947.db2.gz NRGNKSWDTKPERX-UHFFFAOYSA-N 1 2 245.282 0.390 20 30 BCEDLO N#CCNC(=O)C[N@@H+]1CCc2c(O)cccc2C1 ZINC000599646994 349239950 /nfs/dbraw/zinc/23/99/50/349239950.db2.gz NRGNKSWDTKPERX-UHFFFAOYSA-N 1 2 245.282 0.390 20 30 BCEDLO N#CCc1cccc2c1CC[N@@H+](CC(N)=O)C2 ZINC000599685527 349243994 /nfs/dbraw/zinc/24/39/94/349243994.db2.gz FLOHRBUEAJXCFW-UHFFFAOYSA-N 1 2 229.283 0.596 20 30 BCEDLO N#CCc1cccc2c1CC[N@H+](CC(N)=O)C2 ZINC000599685527 349243997 /nfs/dbraw/zinc/24/39/97/349243997.db2.gz FLOHRBUEAJXCFW-UHFFFAOYSA-N 1 2 229.283 0.596 20 30 BCEDLO C[C@@H]1C[N@H+](CCCC#N)CC[S@]1=O ZINC000307608084 349324070 /nfs/dbraw/zinc/32/40/70/349324070.db2.gz CLXXEHKKHKZBGT-NOZJJQNGSA-N 1 2 200.307 0.743 20 30 BCEDLO C[C@@H]1C[N@@H+](CCCC#N)CC[S@]1=O ZINC000307608084 349324071 /nfs/dbraw/zinc/32/40/71/349324071.db2.gz CLXXEHKKHKZBGT-NOZJJQNGSA-N 1 2 200.307 0.743 20 30 BCEDLO N#CCC[NH2+]C[C@H](n1cncn1)C(F)(F)F ZINC000601966363 349404033 /nfs/dbraw/zinc/40/40/33/349404033.db2.gz DAUIHFKVMOOMCY-ZETCQYMHSA-N 1 2 233.197 0.885 20 30 BCEDLO CCc1c[nH]c(CC(=O)N(C)CCC#N)[nH+]1 ZINC000602081047 349431306 /nfs/dbraw/zinc/43/13/06/349431306.db2.gz TUTQBSNFHUHOTK-UHFFFAOYSA-N 1 2 220.276 0.887 20 30 BCEDLO CCc1c[nH]c(CC(=O)N(CC#N)CC#N)[nH+]1 ZINC000602085035 349432614 /nfs/dbraw/zinc/43/26/14/349432614.db2.gz FBKNVRRUOIKYQF-UHFFFAOYSA-N 1 2 231.259 0.390 20 30 BCEDLO CCCn1nc2c(cc1=O)C[N@@H+](CCC#N)CC2 ZINC000365295503 350216989 /nfs/dbraw/zinc/21/69/89/350216989.db2.gz XUZPUJTWFVTMCW-UHFFFAOYSA-N 1 2 246.314 0.925 20 30 BCEDLO CCCn1nc2c(cc1=O)C[N@H+](CCC#N)CC2 ZINC000365295503 350216991 /nfs/dbraw/zinc/21/69/91/350216991.db2.gz XUZPUJTWFVTMCW-UHFFFAOYSA-N 1 2 246.314 0.925 20 30 BCEDLO CC#CC[N@H+](C)CC(=O)Nc1cc(C)on1 ZINC000157684110 191093727 /nfs/dbraw/zinc/09/37/27/191093727.db2.gz ZUDOCLVBSRMGNO-UHFFFAOYSA-N 1 2 221.260 0.877 20 30 BCEDLO CC#CC[N@@H+](C)CC(=O)Nc1cc(C)on1 ZINC000157684110 191093729 /nfs/dbraw/zinc/09/37/29/191093729.db2.gz ZUDOCLVBSRMGNO-UHFFFAOYSA-N 1 2 221.260 0.877 20 30 BCEDLO Cn1cnnc1C[N@H+](C)CCCSCC#N ZINC000336671199 350435266 /nfs/dbraw/zinc/43/52/66/350435266.db2.gz SCFSKECAWLAKNZ-UHFFFAOYSA-N 1 2 239.348 0.894 20 30 BCEDLO Cn1cnnc1C[N@@H+](C)CCCSCC#N ZINC000336671199 350435267 /nfs/dbraw/zinc/43/52/67/350435267.db2.gz SCFSKECAWLAKNZ-UHFFFAOYSA-N 1 2 239.348 0.894 20 30 BCEDLO C=CC[N@@H+](CC[C@@H](C)O)[C@H]1CCS(=O)(=O)C1 ZINC000336659785 350422754 /nfs/dbraw/zinc/42/27/54/350422754.db2.gz AOABBOUWKHSXBL-MNOVXSKESA-N 1 2 247.360 0.432 20 30 BCEDLO C=CC[N@H+](CC[C@@H](C)O)[C@H]1CCS(=O)(=O)C1 ZINC000336659785 350422756 /nfs/dbraw/zinc/42/27/56/350422756.db2.gz AOABBOUWKHSXBL-MNOVXSKESA-N 1 2 247.360 0.432 20 30 BCEDLO C[C@H](C#N)C[N@H+](CCn1cncn1)C1CC1 ZINC000336709857 350461863 /nfs/dbraw/zinc/46/18/63/350461863.db2.gz XNZCGQAEFVYHQK-SNVBAGLBSA-N 1 2 219.292 0.902 20 30 BCEDLO C[C@H](C#N)C[N@@H+](CCn1cncn1)C1CC1 ZINC000336709857 350461866 /nfs/dbraw/zinc/46/18/66/350461866.db2.gz XNZCGQAEFVYHQK-SNVBAGLBSA-N 1 2 219.292 0.902 20 30 BCEDLO C[C@@H](C#N)C[N@H+](C)[C@H]1CCN(C2CC2)C1=O ZINC000336686262 350442483 /nfs/dbraw/zinc/44/24/83/350442483.db2.gz WABMTUZFZKHEEJ-ONGXEEELSA-N 1 2 221.304 0.841 20 30 BCEDLO C[C@@H](C#N)C[N@@H+](C)[C@H]1CCN(C2CC2)C1=O ZINC000336686262 350442486 /nfs/dbraw/zinc/44/24/86/350442486.db2.gz WABMTUZFZKHEEJ-ONGXEEELSA-N 1 2 221.304 0.841 20 30 BCEDLO C[C@H](C#N)C[N@H+](C)[C@H]1CCN(C2CC2)C1=O ZINC000336686260 350442518 /nfs/dbraw/zinc/44/25/18/350442518.db2.gz WABMTUZFZKHEEJ-KOLCDFICSA-N 1 2 221.304 0.841 20 30 BCEDLO C[C@H](C#N)C[N@@H+](C)[C@H]1CCN(C2CC2)C1=O ZINC000336686260 350442522 /nfs/dbraw/zinc/44/25/22/350442522.db2.gz WABMTUZFZKHEEJ-KOLCDFICSA-N 1 2 221.304 0.841 20 30 BCEDLO C[C@@H](C#N)C[N@H+](CCN1CCNC1=O)C1CC1 ZINC000336727765 350484246 /nfs/dbraw/zinc/48/42/46/350484246.db2.gz WHPKDTBWLQLLCL-JTQLQIEISA-N 1 2 236.319 0.636 20 30 BCEDLO C[C@@H](C#N)C[N@@H+](CCN1CCNC1=O)C1CC1 ZINC000336727765 350484250 /nfs/dbraw/zinc/48/42/50/350484250.db2.gz WHPKDTBWLQLLCL-JTQLQIEISA-N 1 2 236.319 0.636 20 30 BCEDLO C=CCOCC(=O)N[C@@H]1CCn2cc[nH+]c2C1 ZINC000427996850 191105678 /nfs/dbraw/zinc/10/56/78/191105678.db2.gz PSVNWSDIWUUGIU-SNVBAGLBSA-N 1 2 235.287 0.517 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1CCC[C@@H](C(=O)NC)C1 ZINC000304219823 350710461 /nfs/dbraw/zinc/71/04/61/350710461.db2.gz LNHSDCCNIMJORX-ZJUUUORDSA-N 1 2 240.303 0.172 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1CCC[C@@H](C(=O)NC)C1 ZINC000304219823 350710464 /nfs/dbraw/zinc/71/04/64/350710464.db2.gz LNHSDCCNIMJORX-ZJUUUORDSA-N 1 2 240.303 0.172 20 30 BCEDLO C=C(C)C[NH+]1CCN(C(=O)CC#N)CC1 ZINC000563362285 350824844 /nfs/dbraw/zinc/82/48/44/350824844.db2.gz CXSLOAGWFVHRQU-UHFFFAOYSA-N 1 2 207.277 0.620 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CC=C(COC)CC1 ZINC000382502292 350849584 /nfs/dbraw/zinc/84/95/84/350849584.db2.gz RBUIGABZSKRZKP-LLVKDONJSA-N 1 2 225.288 0.993 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CC=C(COC)CC1 ZINC000382502292 350849586 /nfs/dbraw/zinc/84/95/86/350849586.db2.gz RBUIGABZSKRZKP-LLVKDONJSA-N 1 2 225.288 0.993 20 30 BCEDLO CCNC(=O)NC(=O)C[NH+]1CCC(C#N)CC1 ZINC000057907450 191131846 /nfs/dbraw/zinc/13/18/46/191131846.db2.gz GYVXXUXMAARVRZ-UHFFFAOYSA-N 1 2 238.291 0.068 20 30 BCEDLO C[C@H](C#N)C[NH2+][C@H]1CCCS(=O)(=O)C1 ZINC000068940389 351297117 /nfs/dbraw/zinc/29/71/17/351297117.db2.gz KAHQTGXIDHOQHW-BDAKNGLRSA-N 1 2 216.306 0.313 20 30 BCEDLO C[C@H]1C[N@H+](CC(=O)NCC#N)CC(C)(C)O1 ZINC000066496745 191137637 /nfs/dbraw/zinc/13/76/37/191137637.db2.gz OLMNQUFMORGJLD-VIFPVBQESA-N 1 2 225.292 0.125 20 30 BCEDLO C[C@H]1C[N@@H+](CC(=O)NCC#N)CC(C)(C)O1 ZINC000066496745 191137639 /nfs/dbraw/zinc/13/76/39/191137639.db2.gz OLMNQUFMORGJLD-VIFPVBQESA-N 1 2 225.292 0.125 20 30 BCEDLO CC[C@H](C#N)NC(=O)C=Cc1c[nH]c[nH+]1 ZINC000276508037 351627472 /nfs/dbraw/zinc/62/74/72/351627472.db2.gz ARVPVHZVKCPOHY-MPJRPATESA-N 1 2 204.233 0.841 20 30 BCEDLO CO/N=C/C(=O)N1CCC(c2[nH]cc[nH+]2)CC1 ZINC000283020177 351954604 /nfs/dbraw/zinc/95/46/04/351954604.db2.gz LZHJGKPBNAMREU-RIYZIHGNSA-N 1 2 236.275 0.748 20 30 BCEDLO CO/N=C/C(=O)NCc1ccc(N(C)C)[nH+]c1 ZINC000283081248 351958576 /nfs/dbraw/zinc/95/85/76/351958576.db2.gz VSINRYYIEGSNFT-RIYZIHGNSA-N 1 2 236.275 0.396 20 30 BCEDLO Cc1cnc(CO[NH+]=C(N)[C@H]2CCCO2)o1 ZINC000283920709 351986619 /nfs/dbraw/zinc/98/66/19/351986619.db2.gz DUXBANZRCVOFJT-MRVPVSSYSA-N 1 2 225.248 0.951 20 30 BCEDLO C=CCOCCNC(=O)[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000613365289 363136753 /nfs/dbraw/zinc/13/67/53/363136753.db2.gz VTLJJKSQCOVYBM-JTQLQIEISA-N 1 2 249.314 0.833 20 30 BCEDLO C=CCOCCNC(=O)[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000613365289 363136755 /nfs/dbraw/zinc/13/67/55/363136755.db2.gz VTLJJKSQCOVYBM-JTQLQIEISA-N 1 2 249.314 0.833 20 30 BCEDLO CO/N=C/C(=O)NCc1cn2cc(C)ccc2[nH+]1 ZINC000290434360 352224387 /nfs/dbraw/zinc/22/43/87/352224387.db2.gz RVAPRDMIUGUYCF-MKMNVTDBSA-N 1 2 246.270 0.891 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CCCO[C@@H](C)C1 ZINC000300936229 363167959 /nfs/dbraw/zinc/16/79/59/363167959.db2.gz CRNIFNVVWJACLE-VHSXEESVSA-N 1 2 213.277 0.825 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CCCO[C@@H](C)C1 ZINC000300936229 363167965 /nfs/dbraw/zinc/16/79/65/363167965.db2.gz CRNIFNVVWJACLE-VHSXEESVSA-N 1 2 213.277 0.825 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1CCCO[C@H](C)C1 ZINC000300936239 363168635 /nfs/dbraw/zinc/16/86/35/363168635.db2.gz CRNIFNVVWJACLE-ZJUUUORDSA-N 1 2 213.277 0.825 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1CCCO[C@H](C)C1 ZINC000300936239 363168640 /nfs/dbraw/zinc/16/86/40/363168640.db2.gz CRNIFNVVWJACLE-ZJUUUORDSA-N 1 2 213.277 0.825 20 30 BCEDLO C=C[C@H]([NH2+][C@@H](CCO)C(C)C)C(=O)OC ZINC000300946062 363176017 /nfs/dbraw/zinc/17/60/17/363176017.db2.gz FHYIEEDXCQGQNV-UWVGGRQHSA-N 1 2 215.293 0.711 20 30 BCEDLO C=C[C@H](C(=O)OC)[NH+]1CCC(C)(O)CC1 ZINC000300944187 363177199 /nfs/dbraw/zinc/17/71/99/363177199.db2.gz DWTYEYTVSUEFGG-SECBINFHSA-N 1 2 213.277 0.561 20 30 BCEDLO CC[C@@H](C#N)C(=O)NCCCn1cc[nH+]c1 ZINC000044814433 352428315 /nfs/dbraw/zinc/42/83/15/352428315.db2.gz UQYZACGIDHTDQD-JTQLQIEISA-N 1 2 220.276 0.939 20 30 BCEDLO CCN1CC[N@@H+]([C@@H](C)CCC#N)CC1=O ZINC000411530913 191192209 /nfs/dbraw/zinc/19/22/09/191192209.db2.gz WGVGMLRBLTZIIJ-JTQLQIEISA-N 1 2 209.293 0.843 20 30 BCEDLO CCN1CC[N@H+]([C@@H](C)CCC#N)CC1=O ZINC000411530913 191192211 /nfs/dbraw/zinc/19/22/11/191192211.db2.gz WGVGMLRBLTZIIJ-JTQLQIEISA-N 1 2 209.293 0.843 20 30 BCEDLO CC[C@@H](C#N)C(=O)N[C@H](C)Cn1cc[nH+]c1 ZINC000044825440 352442702 /nfs/dbraw/zinc/44/27/02/352442702.db2.gz AKGZQXWBIJGJOW-ZJUUUORDSA-N 1 2 220.276 0.938 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCO[C@@H](C2CCC2)C1 ZINC000411866114 191225150 /nfs/dbraw/zinc/22/51/50/191225150.db2.gz VKCALUROYIVJHP-GFCCVEGCSA-N 1 2 238.331 0.790 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCO[C@@H](C2CCC2)C1 ZINC000411866114 191225152 /nfs/dbraw/zinc/22/51/52/191225152.db2.gz VKCALUROYIVJHP-GFCCVEGCSA-N 1 2 238.331 0.790 20 30 BCEDLO C[N@H+](CC(=O)NCC#N)Cc1ccoc1 ZINC000343039634 352952197 /nfs/dbraw/zinc/95/21/97/352952197.db2.gz PPGJMJHCPZCESA-UHFFFAOYSA-N 1 2 207.233 0.351 20 30 BCEDLO C[N@@H+](CC(=O)NCC#N)Cc1ccoc1 ZINC000343039634 352952200 /nfs/dbraw/zinc/95/22/00/352952200.db2.gz PPGJMJHCPZCESA-UHFFFAOYSA-N 1 2 207.233 0.351 20 30 BCEDLO C#CC[N@@H+](CC(=O)Nc1nncs1)C1CC1 ZINC000274153076 188091219 /nfs/dbraw/zinc/09/12/19/188091219.db2.gz LFAWWTYVSDPGPC-UHFFFAOYSA-N 1 2 236.300 0.574 20 30 BCEDLO C#CC[N@H+](CC(=O)Nc1nncs1)C1CC1 ZINC000274153076 188091222 /nfs/dbraw/zinc/09/12/22/188091222.db2.gz LFAWWTYVSDPGPC-UHFFFAOYSA-N 1 2 236.300 0.574 20 30 BCEDLO C#CC[N@@H+](CC(=O)N[C@@H](C)CC)C1CC1 ZINC000274166437 188091687 /nfs/dbraw/zinc/09/16/87/188091687.db2.gz NAETXXCYZMUBNY-JTQLQIEISA-N 1 2 208.305 0.999 20 30 BCEDLO C#CC[N@H+](CC(=O)N[C@@H](C)CC)C1CC1 ZINC000274166437 188091688 /nfs/dbraw/zinc/09/16/88/188091688.db2.gz NAETXXCYZMUBNY-JTQLQIEISA-N 1 2 208.305 0.999 20 30 BCEDLO C#CCC[N@@H+](CC=C)[C@H]1CCS(=O)(=O)C1 ZINC000268680056 188088953 /nfs/dbraw/zinc/08/89/53/188088953.db2.gz DPHNBHQQIONGBN-NSHDSACASA-N 1 2 227.329 0.685 20 30 BCEDLO C#CCC[N@H+](CC=C)[C@H]1CCS(=O)(=O)C1 ZINC000268680056 188088954 /nfs/dbraw/zinc/08/89/54/188088954.db2.gz DPHNBHQQIONGBN-NSHDSACASA-N 1 2 227.329 0.685 20 30 BCEDLO COCCC(=O)N1CC[NH+](CCCC#N)CC1 ZINC000331055228 353213880 /nfs/dbraw/zinc/21/38/80/353213880.db2.gz KMBVVTRJCWQJIR-UHFFFAOYSA-N 1 2 239.319 0.471 20 30 BCEDLO C[C@H](C[NH+]1CCOCC1)NC(=O)CCCC#N ZINC000330905543 353198380 /nfs/dbraw/zinc/19/83/80/353198380.db2.gz UXINIOCHMTYVIJ-LLVKDONJSA-N 1 2 239.319 0.517 20 30 BCEDLO C[C@@H](CNC(=O)CCCC#N)[NH+]1CCOCC1 ZINC000330899319 353200530 /nfs/dbraw/zinc/20/05/30/353200530.db2.gz PWFLTOWMKVQNKG-NSHDSACASA-N 1 2 239.319 0.517 20 30 BCEDLO N#CCC[NH+]=C([O-])NC[C@H]1CCc2[nH+]ccn2C1 ZINC000331013739 353212081 /nfs/dbraw/zinc/21/20/81/353212081.db2.gz WTNBEHSOIOLDKN-SNVBAGLBSA-N 1 2 247.302 0.863 20 30 BCEDLO N#CCCNC([O-])=[NH+]C[C@H]1CCc2[nH+]ccn2C1 ZINC000331013739 353212083 /nfs/dbraw/zinc/21/20/83/353212083.db2.gz WTNBEHSOIOLDKN-SNVBAGLBSA-N 1 2 247.302 0.863 20 30 BCEDLO N#CCCNC(=O)NC[C@H]1CCc2[nH+]ccn2C1 ZINC000331013739 353212086 /nfs/dbraw/zinc/21/20/86/353212086.db2.gz WTNBEHSOIOLDKN-SNVBAGLBSA-N 1 2 247.302 0.863 20 30 BCEDLO Cc1[nH]c(C(=O)NC[C@H](C)c2nncn2C)c[nH+]1 ZINC000331153101 353222842 /nfs/dbraw/zinc/22/28/42/353222842.db2.gz CEKCTVOOMXQIJL-ZETCQYMHSA-N 1 2 248.290 0.955 20 30 BCEDLO C#CC[NH+]1CCN(c2nc(C)ns2)CC1 ZINC000267384912 188196757 /nfs/dbraw/zinc/19/67/57/188196757.db2.gz VOJPFDMNLNHRDL-UHFFFAOYSA-N 1 2 222.317 0.602 20 30 BCEDLO C=CCNC(=O)CN(C)Cc1[nH+]ccn1C ZINC000161955052 353300412 /nfs/dbraw/zinc/30/04/12/353300412.db2.gz AJLJYECLUFNENM-UHFFFAOYSA-N 1 2 222.292 0.154 20 30 BCEDLO CN(Cc1[nH+]ccn1C)c1ncncc1C#N ZINC000383484500 353334076 /nfs/dbraw/zinc/33/40/76/353334076.db2.gz BHRGSGOKYCTEIY-UHFFFAOYSA-N 1 2 228.259 0.718 20 30 BCEDLO CC#CC[N@@H+](CCOC)CC(=O)N(C)C ZINC000130246864 353343583 /nfs/dbraw/zinc/34/35/83/353343583.db2.gz PSOCPBTUSUQQJG-UHFFFAOYSA-N 1 2 212.293 0.046 20 30 BCEDLO CC#CC[N@H+](CCOC)CC(=O)N(C)C ZINC000130246864 353343586 /nfs/dbraw/zinc/34/35/86/353343586.db2.gz PSOCPBTUSUQQJG-UHFFFAOYSA-N 1 2 212.293 0.046 20 30 BCEDLO CCN(CCC#N)C(=O)C[N@@H+]1CCOC[C@@H]1C ZINC000076941736 353346967 /nfs/dbraw/zinc/34/69/67/353346967.db2.gz IFOXQXSOHWDFCP-NSHDSACASA-N 1 2 239.319 0.469 20 30 BCEDLO CCN(CCC#N)C(=O)C[N@H+]1CCOC[C@@H]1C ZINC000076941736 353346968 /nfs/dbraw/zinc/34/69/68/353346968.db2.gz IFOXQXSOHWDFCP-NSHDSACASA-N 1 2 239.319 0.469 20 30 BCEDLO C#CCN(C(=O)CCc1c[nH+]c[nH]1)C1CC1 ZINC000281645815 353445315 /nfs/dbraw/zinc/44/53/15/353445315.db2.gz RAABOUYPECEOKC-UHFFFAOYSA-N 1 2 217.272 0.967 20 30 BCEDLO C#CCN(C(=O)CCc1c[nH]c[nH+]1)C1CC1 ZINC000281645815 353445319 /nfs/dbraw/zinc/44/53/19/353445319.db2.gz RAABOUYPECEOKC-UHFFFAOYSA-N 1 2 217.272 0.967 20 30 BCEDLO 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0.516 20 30 BCEDLO C=C[C@](C)(O)C(=O)N[C@@H]1CCn2c[nH+]cc2C1 ZINC000623298864 356555106 /nfs/dbraw/zinc/55/51/06/356555106.db2.gz LDZYCAVVFQMRAA-SKDRFNHKSA-N 1 2 235.287 0.251 20 30 BCEDLO C=C1CC(C)(C(=O)NC[C@@H]2COCC[N@H+]2C)C1 ZINC000630091070 363496046 /nfs/dbraw/zinc/49/60/46/363496046.db2.gz RKZJPRNPUOEQHO-LLVKDONJSA-N 1 2 238.331 0.790 20 30 BCEDLO C=C1CC(C)(C(=O)NC[C@@H]2COCC[N@@H+]2C)C1 ZINC000630091070 363496052 /nfs/dbraw/zinc/49/60/52/363496052.db2.gz RKZJPRNPUOEQHO-LLVKDONJSA-N 1 2 238.331 0.790 20 30 BCEDLO C[C@H]1C[C@@]1(C#N)C(=O)N1CC[NH+](C2CC2)CC1 ZINC000336244681 134140783 /nfs/dbraw/zinc/14/07/83/134140783.db2.gz LKSZYTGNYQNYSL-GWCFXTLKSA-N 1 2 233.315 0.843 20 30 BCEDLO C[C@H](C(=O)NC1(C#N)CCC1)[N@@H+]1CC[C@@H](F)C1 ZINC000336263180 134141307 /nfs/dbraw/zinc/14/13/07/134141307.db2.gz WETFCANEVBMXGI-NXEZZACHSA-N 1 2 239.294 0.981 20 30 BCEDLO C[C@H](C(=O)NC1(C#N)CCC1)[N@H+]1CC[C@@H](F)C1 ZINC000336263180 134141308 /nfs/dbraw/zinc/14/13/08/134141308.db2.gz WETFCANEVBMXGI-NXEZZACHSA-N 1 2 239.294 0.981 20 30 BCEDLO CC#CC[NH+]1CCN(CC(F)(F)CO)CC1 ZINC000639738396 356628791 /nfs/dbraw/zinc/62/87/91/356628791.db2.gz RMHRJPGMWXTPIB-UHFFFAOYSA-N 1 2 232.274 0.255 20 30 BCEDLO CCCNC(=O)C[NH+]1CCC(F)(C#N)CC1 ZINC000352491134 134146659 /nfs/dbraw/zinc/14/66/59/134146659.db2.gz NVFDVFKHRIITDA-UHFFFAOYSA-N 1 2 227.283 0.840 20 30 BCEDLO CN(CC[NH+]1CCOCC1)CC1(C#N)CCC1 ZINC000450349213 202137044 /nfs/dbraw/zinc/13/70/44/202137044.db2.gz NQTDAAOJHCCIML-UHFFFAOYSA-N 1 2 237.347 0.944 20 30 BCEDLO C=CCN(CC=C)C(=O)C[N@@H+]1CCO[C@@H](C)C1 ZINC000054172105 363564390 /nfs/dbraw/zinc/56/43/90/363564390.db2.gz YLBRJUFULFCBGY-LBPRGKRZSA-N 1 2 238.331 0.908 20 30 BCEDLO C=CCN(CC=C)C(=O)C[N@H+]1CCO[C@@H](C)C1 ZINC000054172105 363564392 /nfs/dbraw/zinc/56/43/92/363564392.db2.gz YLBRJUFULFCBGY-LBPRGKRZSA-N 1 2 238.331 0.908 20 30 BCEDLO Cc1ccc(NC(=O)NCC#CCO)c(C)[nH+]1 ZINC000639798170 356756201 /nfs/dbraw/zinc/75/62/01/356756201.db2.gz VMWOLQOETZLOAN-UHFFFAOYSA-N 1 2 233.271 0.816 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+](C)CCCCO ZINC000384871117 356789050 /nfs/dbraw/zinc/78/90/50/356789050.db2.gz VFQHSSLGCPCQLZ-VIFPVBQESA-N 1 2 201.266 0.418 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+](C)CCCCO ZINC000384871117 356789054 /nfs/dbraw/zinc/78/90/54/356789054.db2.gz VFQHSSLGCPCQLZ-VIFPVBQESA-N 1 2 201.266 0.418 20 30 BCEDLO C=CCOCC[N@@H+]1CCO[C@H](OC)C1 ZINC000639836553 356822772 /nfs/dbraw/zinc/82/27/72/356822772.db2.gz IOJMIIPUSIXAOM-JTQLQIEISA-N 1 2 201.266 0.494 20 30 BCEDLO C=CCOCC[N@H+]1CCO[C@H](OC)C1 ZINC000639836553 356822773 /nfs/dbraw/zinc/82/27/73/356822773.db2.gz IOJMIIPUSIXAOM-JTQLQIEISA-N 1 2 201.266 0.494 20 30 BCEDLO C[C@@H](C#N)CN(C)C(=O)Cn1cc[nH+]c1 ZINC000389594890 356998284 /nfs/dbraw/zinc/99/82/84/356998284.db2.gz ORXDXSFCVZKGOJ-VIFPVBQESA-N 1 2 206.249 0.501 20 30 BCEDLO C[C@H](C#N)CN(C)C(=O)Cn1cc[nH+]c1 ZINC000389594888 356998723 /nfs/dbraw/zinc/99/87/23/356998723.db2.gz ORXDXSFCVZKGOJ-SECBINFHSA-N 1 2 206.249 0.501 20 30 BCEDLO C=CCN(C(=O)[C@@H](C)[NH+]1CCOCC1)C1CC1 ZINC000357943566 134186317 /nfs/dbraw/zinc/18/63/17/134186317.db2.gz DXIRAFQLLCLDPL-LLVKDONJSA-N 1 2 238.331 0.884 20 30 BCEDLO CNC(=O)C1CN(c2cc(C)[nH+]cc2C#N)C1 ZINC000399686394 357009710 /nfs/dbraw/zinc/00/97/10/357009710.db2.gz WWLARWJDMMLLIB-UHFFFAOYSA-N 1 2 230.271 0.444 20 30 BCEDLO C=CC[C@H](CO)NC(=O)NCc1c[nH+]cn1C ZINC000358120675 134186897 /nfs/dbraw/zinc/18/68/97/134186897.db2.gz QRKPBIXNPCJVAP-SECBINFHSA-N 1 2 238.291 0.156 20 30 BCEDLO Cn1ccc(C[NH2+]C[C@@H](C#N)CCC#N)n1 ZINC000390821420 357117208 /nfs/dbraw/zinc/11/72/08/357117208.db2.gz YQTJWFNKTXKRHU-SNVBAGLBSA-N 1 2 217.276 0.953 20 30 BCEDLO CSCC(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000582610163 357350222 /nfs/dbraw/zinc/35/02/22/357350222.db2.gz UTTBBBPGTWULEO-VIFPVBQESA-N 1 2 215.322 0.309 20 30 BCEDLO CSCC(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000582610156 357350270 /nfs/dbraw/zinc/35/02/70/357350270.db2.gz UTTBBBPGTWULEO-SECBINFHSA-N 1 2 215.322 0.309 20 30 BCEDLO C=CC[NH+]1CCN([C@@H](C)C(=O)NC2CC2)CC1 ZINC000054994573 363583615 /nfs/dbraw/zinc/58/36/15/363583615.db2.gz JJLNCEAJWGIQSO-NSHDSACASA-N 1 2 237.347 0.457 20 30 BCEDLO C=CCN1CC[NH+]([C@@H](C)C(=O)NC2CC2)CC1 ZINC000054994573 363583616 /nfs/dbraw/zinc/58/36/16/363583616.db2.gz JJLNCEAJWGIQSO-NSHDSACASA-N 1 2 237.347 0.457 20 30 BCEDLO N#CCNC(=O)C[N@@H+]1CCc2ccsc2C1 ZINC000132769313 325244888 /nfs/dbraw/zinc/24/48/88/325244888.db2.gz UVBQYPSXEYMYCH-UHFFFAOYSA-N 1 2 235.312 0.746 20 30 BCEDLO N#CCNC(=O)C[N@H+]1CCc2ccsc2C1 ZINC000132769313 325244890 /nfs/dbraw/zinc/24/48/90/325244890.db2.gz UVBQYPSXEYMYCH-UHFFFAOYSA-N 1 2 235.312 0.746 20 30 BCEDLO C=CCNC(=O)C[N@H+]1C[C@@H](C)O[C@@H](C2CC2)C1 ZINC000369391296 134222598 /nfs/dbraw/zinc/22/25/98/134222598.db2.gz LGDQPZFAJMFJPO-ZYHUDNBSSA-N 1 2 238.331 0.788 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1C[C@@H](C)O[C@@H](C2CC2)C1 ZINC000369391296 134222599 /nfs/dbraw/zinc/22/25/99/134222599.db2.gz LGDQPZFAJMFJPO-ZYHUDNBSSA-N 1 2 238.331 0.788 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCOCC12CCCC2 ZINC000371249793 134227642 /nfs/dbraw/zinc/22/76/42/134227642.db2.gz OKXIVYRPNBFNCC-UHFFFAOYSA-N 1 2 238.331 0.934 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCOCC12CCCC2 ZINC000371249793 134227643 /nfs/dbraw/zinc/22/76/43/134227643.db2.gz OKXIVYRPNBFNCC-UHFFFAOYSA-N 1 2 238.331 0.934 20 30 BCEDLO Cc1ncncc1C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000584724142 358166463 /nfs/dbraw/zinc/16/64/63/358166463.db2.gz VESLWSDUYSNZPL-LBPRGKRZSA-N 1 2 247.302 0.359 20 30 BCEDLO COC(=O)[C@H]1C[C@H](OC)C[N@H+]1CCCC#N ZINC000116283848 358450712 /nfs/dbraw/zinc/45/07/12/358450712.db2.gz KJTVOIQFIAVYBO-VHSXEESVSA-N 1 2 226.276 0.552 20 30 BCEDLO COC(=O)[C@H]1C[C@H](OC)C[N@@H+]1CCCC#N ZINC000116283848 358450717 /nfs/dbraw/zinc/45/07/17/358450717.db2.gz KJTVOIQFIAVYBO-VHSXEESVSA-N 1 2 226.276 0.552 20 30 BCEDLO CC[N@@H+](CC(=O)NCC1CC1)C[C@H](C)C#N ZINC000042323745 358521514 /nfs/dbraw/zinc/52/15/14/358521514.db2.gz RKGIWACTCXUGCW-SNVBAGLBSA-N 1 2 223.320 0.994 20 30 BCEDLO CC[N@H+](CC(=O)NCC1CC1)C[C@H](C)C#N ZINC000042323745 358521518 /nfs/dbraw/zinc/52/15/18/358521518.db2.gz RKGIWACTCXUGCW-SNVBAGLBSA-N 1 2 223.320 0.994 20 30 BCEDLO CCCn1cc(C[NH+]2CCN(CC#N)CC2)cn1 ZINC000129931140 358601984 /nfs/dbraw/zinc/60/19/84/358601984.db2.gz UVYBTTIJPDMBGP-UHFFFAOYSA-N 1 2 247.346 0.934 20 30 BCEDLO C=C[C@@H](C)NC(=O)NCCn1cc[nH+]c1 ZINC000130720058 358642961 /nfs/dbraw/zinc/64/29/61/358642961.db2.gz MMZPLDXIXPVFLO-SECBINFHSA-N 1 2 208.265 0.757 20 30 BCEDLO N#Cc1ccc(C[N@@H+]2CCO[C@@H](C(N)=O)C2)cc1 ZINC000051131779 358745211 /nfs/dbraw/zinc/74/52/11/358745211.db2.gz HLVNMFOJUYKIFD-GFCCVEGCSA-N 1 2 245.282 0.244 20 30 BCEDLO N#Cc1ccc(C[N@H+]2CCO[C@@H](C(N)=O)C2)cc1 ZINC000051131779 358745212 /nfs/dbraw/zinc/74/52/12/358745212.db2.gz HLVNMFOJUYKIFD-GFCCVEGCSA-N 1 2 245.282 0.244 20 30 BCEDLO CN(C)C(=O)C[N@H+](CCC#N)CC1CC1 ZINC000176252904 134289701 /nfs/dbraw/zinc/28/97/01/134289701.db2.gz KDUCTQCOQBRABY-UHFFFAOYSA-N 1 2 209.293 0.700 20 30 BCEDLO CN(C)C(=O)C[N@@H+](CCC#N)CC1CC1 ZINC000176252904 134289702 /nfs/dbraw/zinc/28/97/02/134289702.db2.gz KDUCTQCOQBRABY-UHFFFAOYSA-N 1 2 209.293 0.700 20 30 BCEDLO CNC(=O)C[N@H+](CCC#N)CCC(C)C ZINC000177030937 134293685 /nfs/dbraw/zinc/29/36/85/134293685.db2.gz PLDHGOPGSBWBOS-UHFFFAOYSA-N 1 2 211.309 0.994 20 30 BCEDLO CNC(=O)C[N@@H+](CCC#N)CCC(C)C ZINC000177030937 134293686 /nfs/dbraw/zinc/29/36/86/134293686.db2.gz PLDHGOPGSBWBOS-UHFFFAOYSA-N 1 2 211.309 0.994 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCOCC12CCC2 ZINC000135522675 358842003 /nfs/dbraw/zinc/84/20/03/358842003.db2.gz KYTYNSRRMKIDOS-UHFFFAOYSA-N 1 2 224.304 0.544 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCOCC12CCC2 ZINC000135522675 358842005 /nfs/dbraw/zinc/84/20/05/358842005.db2.gz KYTYNSRRMKIDOS-UHFFFAOYSA-N 1 2 224.304 0.544 20 30 BCEDLO C[C@H](C#N)C[N@H+](C)CC[C@H]1CCS(=O)(=O)C1 ZINC000611170562 358922562 /nfs/dbraw/zinc/92/25/62/358922562.db2.gz BSIGRAFCQWCLEK-MNOVXSKESA-N 1 2 244.360 0.903 20 30 BCEDLO C[C@H](C#N)C[N@@H+](C)CC[C@H]1CCS(=O)(=O)C1 ZINC000611170562 358922569 /nfs/dbraw/zinc/92/25/69/358922569.db2.gz BSIGRAFCQWCLEK-MNOVXSKESA-N 1 2 244.360 0.903 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@@H+]1CCOC(C)(C)C1 ZINC000073872088 359107021 /nfs/dbraw/zinc/10/70/21/359107021.db2.gz KNFPEAKSACNADP-JTQLQIEISA-N 1 2 226.320 0.788 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@H+]1CCOC(C)(C)C1 ZINC000073872088 359107025 /nfs/dbraw/zinc/10/70/25/359107025.db2.gz KNFPEAKSACNADP-JTQLQIEISA-N 1 2 226.320 0.788 20 30 BCEDLO Cc1cn2c([nH+]1)CN(C(=O)NC[C@@H](C)C#N)CC2 ZINC000611851785 359459319 /nfs/dbraw/zinc/45/93/19/359459319.db2.gz FGXPRXMUVHMZBC-VIFPVBQESA-N 1 2 247.302 0.876 20 30 BCEDLO C=C[C@@H]1OCC[C@H]1CNC(=O)CCn1cc[nH+]c1 ZINC000580423457 359538203 /nfs/dbraw/zinc/53/82/03/359538203.db2.gz VBHPXRATPKJMQH-RYUDHWBXSA-N 1 2 249.314 0.981 20 30 BCEDLO C=C[C@@H](O)C(=O)N1CCC(c2c[nH+]c[nH]2)CC1 ZINC000612063865 359629872 /nfs/dbraw/zinc/62/98/72/359629872.db2.gz LDDGIEYHTUYPJT-LLVKDONJSA-N 1 2 235.287 0.663 20 30 BCEDLO C=C[C@@H](O)C(=O)N1CCC(c2c[nH]c[nH+]2)CC1 ZINC000612063865 359629874 /nfs/dbraw/zinc/62/98/74/359629874.db2.gz LDDGIEYHTUYPJT-LLVKDONJSA-N 1 2 235.287 0.663 20 30 BCEDLO C[C@@]1(C#N)CCC[N@@H+]([C@H]2CCCNC2=O)C1 ZINC000612164208 359718553 /nfs/dbraw/zinc/71/85/53/359718553.db2.gz BAKIRHYWICXCOW-JQWIXIFHSA-N 1 2 221.304 0.891 20 30 BCEDLO C[C@@]1(C#N)CCC[N@H+]([C@H]2CCCNC2=O)C1 ZINC000612164208 359718555 /nfs/dbraw/zinc/71/85/55/359718555.db2.gz BAKIRHYWICXCOW-JQWIXIFHSA-N 1 2 221.304 0.891 20 30 BCEDLO CN(C)S(=O)(=O)CCC[N@H+](C)CCC#N ZINC000083217200 359787340 /nfs/dbraw/zinc/78/73/40/359787340.db2.gz FUBJXWLWDCJLCL-UHFFFAOYSA-N 1 2 233.337 0.113 20 30 BCEDLO CN(C)S(=O)(=O)CCC[N@@H+](C)CCC#N ZINC000083217200 359787342 /nfs/dbraw/zinc/78/73/42/359787342.db2.gz FUBJXWLWDCJLCL-UHFFFAOYSA-N 1 2 233.337 0.113 20 30 BCEDLO C=C[C@H](O)C(=O)N1CC[C@H](C)[C@@H](n2cc[nH+]c2)C1 ZINC000612350057 359803988 /nfs/dbraw/zinc/80/39/88/359803988.db2.gz KZIVMIUIUXTCTQ-SRVKXCTJSA-N 1 2 249.314 0.840 20 30 BCEDLO C[C@@H]1OCC[C@@H]1C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000578512138 366584303 /nfs/dbraw/zinc/58/43/03/366584303.db2.gz PLGILTGBVOAILH-JBLDHEPKSA-N 1 2 239.319 0.371 20 30 BCEDLO CCOC(=O)[C@@H]1C[N@H+](CCC#N)CC12COC2 ZINC000451127197 202359156 /nfs/dbraw/zinc/35/91/56/202359156.db2.gz AAQPJXFSQKGNJX-JTQLQIEISA-N 1 2 238.287 0.412 20 30 BCEDLO CCOC(=O)[C@@H]1C[N@@H+](CCC#N)CC12COC2 ZINC000451127197 202359159 /nfs/dbraw/zinc/35/91/59/202359159.db2.gz AAQPJXFSQKGNJX-JTQLQIEISA-N 1 2 238.287 0.412 20 30 BCEDLO C=CCNC(=O)NC(=O)C[N@H+]1CC[C@@H](F)C1 ZINC000451185293 202371705 /nfs/dbraw/zinc/37/17/05/202371705.db2.gz LFRAZOGDADXSCY-MRVPVSSYSA-N 1 2 229.255 0.042 20 30 BCEDLO C=CCNC(=O)NC(=O)C[N@@H+]1CC[C@@H](F)C1 ZINC000451185293 202371709 /nfs/dbraw/zinc/37/17/09/202371709.db2.gz LFRAZOGDADXSCY-MRVPVSSYSA-N 1 2 229.255 0.042 20 30 BCEDLO C[C@@H](C(=O)N(C)CCC#N)[N@@H+]1CC[C@@H](F)C1 ZINC000451189320 202372571 /nfs/dbraw/zinc/37/25/71/202372571.db2.gz PBBSQGKZFVNICJ-VHSXEESVSA-N 1 2 227.283 0.791 20 30 BCEDLO C[C@@H](C(=O)N(C)CCC#N)[N@H+]1CC[C@@H](F)C1 ZINC000451189320 202372574 /nfs/dbraw/zinc/37/25/74/202372574.db2.gz PBBSQGKZFVNICJ-VHSXEESVSA-N 1 2 227.283 0.791 20 30 BCEDLO C=CCN1CC[C@H]([N@H+](CC)C2COC2)C1=O ZINC000451284832 202395147 /nfs/dbraw/zinc/39/51/47/202395147.db2.gz JZKSCFKZZFQREM-NSHDSACASA-N 1 2 224.304 0.494 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)COCC1CC1 ZINC000578591062 366602696 /nfs/dbraw/zinc/60/26/96/366602696.db2.gz VNUDKYAHESAJIS-LBPRGKRZSA-N 1 2 239.319 0.373 20 30 BCEDLO C=CCN1CC[C@@H]([N@H+](CC)C2COC2)C1=O ZINC000451284831 202393310 /nfs/dbraw/zinc/39/33/10/202393310.db2.gz JZKSCFKZZFQREM-LLVKDONJSA-N 1 2 224.304 0.494 20 30 BCEDLO COCCN(CC#N)C(=O)C[NH+]1CC(C)(C)C1 ZINC000578786796 366648785 /nfs/dbraw/zinc/64/87/85/366648785.db2.gz UXMBIXPJRFAULE-UHFFFAOYSA-N 1 2 239.319 0.327 20 30 BCEDLO C=C[C@](C)(O)C(=O)N[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000612692685 360005476 /nfs/dbraw/zinc/00/54/76/360005476.db2.gz CBHFZHXTUNUIHW-PELKAZGASA-N 1 2 235.287 0.320 20 30 BCEDLO C=C[C@](C)(O)C(=O)N[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000612692685 360005477 /nfs/dbraw/zinc/00/54/77/360005477.db2.gz CBHFZHXTUNUIHW-PELKAZGASA-N 1 2 235.287 0.320 20 30 BCEDLO C=C[C@@H](O)C(=O)N[C@@H]1CCN(c2cccc[nH+]2)C1 ZINC000612905193 360168014 /nfs/dbraw/zinc/16/80/14/360168014.db2.gz PAICFOMVBPYZHE-GHMZBOCLSA-N 1 2 247.298 0.323 20 30 BCEDLO CC[N@@H+](CC(=O)N1CCC1)C[C@@H](C)C#N ZINC000066424085 361236802 /nfs/dbraw/zinc/23/68/02/361236802.db2.gz WOAFAZSBTGLKJX-JTQLQIEISA-N 1 2 209.293 0.700 20 30 BCEDLO CC[N@H+](CC(=O)N1CCC1)C[C@@H](C)C#N ZINC000066424085 361236806 /nfs/dbraw/zinc/23/68/06/361236806.db2.gz WOAFAZSBTGLKJX-JTQLQIEISA-N 1 2 209.293 0.700 20 30 BCEDLO CC1(C#N)C[NH+](C[C@H]2CCNC(=O)CC2)C1 ZINC000579021827 366697848 /nfs/dbraw/zinc/69/78/48/366697848.db2.gz IBLUJKJFKUUKQR-SNVBAGLBSA-N 1 2 221.304 0.748 20 30 BCEDLO C=CCN(C)C(=O)[C@@H](C)[NH+]1CCOCC1 ZINC000428284372 201005303 /nfs/dbraw/zinc/00/53/03/201005303.db2.gz YGJHGVPLHVMVAL-SNVBAGLBSA-N 1 2 212.293 0.352 20 30 BCEDLO C=CC[N@@H+](CCC#N)C[C@@](C)(O)C(=O)OC ZINC000428871628 201048103 /nfs/dbraw/zinc/04/81/03/201048103.db2.gz KZTXBUJFCAAEBK-LLVKDONJSA-N 1 2 226.276 0.312 20 30 BCEDLO C=CC[N@H+](CCC#N)C[C@@](C)(O)C(=O)OC ZINC000428871628 201048104 /nfs/dbraw/zinc/04/81/04/201048104.db2.gz KZTXBUJFCAAEBK-LLVKDONJSA-N 1 2 226.276 0.312 20 30 BCEDLO COCC#CC[N@@H+]1CC[C@H](C)C[C@@H]1C(=O)OC ZINC000614220741 363762971 /nfs/dbraw/zinc/76/29/71/363762971.db2.gz PPOWBVYBYUZVQW-NWDGAFQWSA-N 1 2 239.315 0.910 20 30 BCEDLO COCC#CC[N@H+]1CC[C@H](C)C[C@@H]1C(=O)OC ZINC000614220741 363762977 /nfs/dbraw/zinc/76/29/77/363762977.db2.gz PPOWBVYBYUZVQW-NWDGAFQWSA-N 1 2 239.315 0.910 20 30 BCEDLO C=CC[N@H+](Cc1nnc2n1CCOC2)C1CC1 ZINC000436106727 201310870 /nfs/dbraw/zinc/31/08/70/201310870.db2.gz QUXJJRVDKOTELE-UHFFFAOYSA-N 1 2 234.303 0.959 20 30 BCEDLO C=CC[N@@H+](Cc1nnc2n1CCOC2)C1CC1 ZINC000436106727 201310872 /nfs/dbraw/zinc/31/08/72/201310872.db2.gz QUXJJRVDKOTELE-UHFFFAOYSA-N 1 2 234.303 0.959 20 30 BCEDLO C=CCC[N@@H+](C)Cc1nnc2n1CCOC2 ZINC000436098560 201309795 /nfs/dbraw/zinc/30/97/95/201309795.db2.gz BWIQNNAKAQMJPR-UHFFFAOYSA-N 1 2 222.292 0.816 20 30 BCEDLO C=CCC[N@H+](C)Cc1nnc2n1CCOC2 ZINC000436098560 201309797 /nfs/dbraw/zinc/30/97/97/201309797.db2.gz BWIQNNAKAQMJPR-UHFFFAOYSA-N 1 2 222.292 0.816 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1CC[C@H](n2cncn2)C1 ZINC000619721649 363938914 /nfs/dbraw/zinc/93/89/14/363938914.db2.gz CPODCNYAZOGQLN-UWVGGRQHSA-N 1 2 236.275 0.253 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1CC[C@H](n2cncn2)C1 ZINC000619721649 363938919 /nfs/dbraw/zinc/93/89/19/363938919.db2.gz CPODCNYAZOGQLN-UWVGGRQHSA-N 1 2 236.275 0.253 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1CC[C@@H](n2cncn2)C1 ZINC000619721651 363939000 /nfs/dbraw/zinc/93/90/00/363939000.db2.gz CPODCNYAZOGQLN-ZJUUUORDSA-N 1 2 236.275 0.253 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1CC[C@@H](n2cncn2)C1 ZINC000619721651 363939006 /nfs/dbraw/zinc/93/90/06/363939006.db2.gz CPODCNYAZOGQLN-ZJUUUORDSA-N 1 2 236.275 0.253 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CCC[C@@H]([C@@H](C)O)C1 ZINC000619719841 363922019 /nfs/dbraw/zinc/92/20/19/363922019.db2.gz HBWXFZYKRULLBQ-GMTAPVOTSA-N 1 2 227.304 0.807 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CCC[C@@H]([C@@H](C)O)C1 ZINC000619719841 363922023 /nfs/dbraw/zinc/92/20/23/363922023.db2.gz HBWXFZYKRULLBQ-GMTAPVOTSA-N 1 2 227.304 0.807 20 30 BCEDLO C=C[C@@](C)(O)C(=O)N[C@H]1CCc2c[nH+]cn2C1 ZINC000614700709 363929837 /nfs/dbraw/zinc/92/98/37/363929837.db2.gz JYTWGDMXYHWQGB-JOYOIKCWSA-N 1 2 235.287 0.251 20 30 BCEDLO CC#CC[NH2+]Cc1cn([C@H](C)C(=O)C2CC2)nn1 ZINC000630605071 364323500 /nfs/dbraw/zinc/32/35/00/364323500.db2.gz WFIAXVDLEADUAR-SNVBAGLBSA-N 1 2 246.314 0.931 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)C[C@H]1CCCO1 ZINC000574523362 365081499 /nfs/dbraw/zinc/08/14/99/365081499.db2.gz OICOUTMVNABHAT-PWSUYJOCSA-N 1 2 239.319 0.516 20 30 BCEDLO N#CCC[NH2+][C@@H]1C[C@H]2CCCCN2C1=O ZINC000574804229 365147628 /nfs/dbraw/zinc/14/76/28/365147628.db2.gz UTUKGCFGSHWAKJ-NXEZZACHSA-N 1 2 207.277 0.643 20 30 BCEDLO CC#CC[NH+]1CCN(Cc2nc(C)no2)CC1 ZINC000157962096 193044428 /nfs/dbraw/zinc/04/44/28/193044428.db2.gz IZCINDGAGCQMLK-UHFFFAOYSA-N 1 2 234.303 0.519 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)[C@H]1CCCO1 ZINC000575186068 365234372 /nfs/dbraw/zinc/23/43/72/365234372.db2.gz SZNKAZJSIONIOF-MWLCHTKSSA-N 1 2 225.292 0.125 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1ncc(COC)s1 ZINC000336730788 365366889 /nfs/dbraw/zinc/36/68/89/365366889.db2.gz KHZJIMLOLQBGHT-MRVPVSSYSA-N 1 2 228.317 0.926 20 30 BCEDLO CN(CCC#N)C[C@@H](O)C[NH2+]CC(C)(F)F ZINC000575742435 365347523 /nfs/dbraw/zinc/34/75/23/365347523.db2.gz FZNNMMCRYHZOIB-VIFPVBQESA-N 1 2 235.278 0.438 20 30 BCEDLO C[N@H+](CCC#N)C[C@@H](O)CNCC(C)(F)F ZINC000575742435 365347531 /nfs/dbraw/zinc/34/75/31/365347531.db2.gz FZNNMMCRYHZOIB-VIFPVBQESA-N 1 2 235.278 0.438 20 30 BCEDLO C[N@@H+](CCC#N)C[C@@H](O)CNCC(C)(F)F ZINC000575742435 365347540 /nfs/dbraw/zinc/34/75/40/365347540.db2.gz FZNNMMCRYHZOIB-VIFPVBQESA-N 1 2 235.278 0.438 20 30 BCEDLO CC[C@@H](C)OCC(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000575753254 365353450 /nfs/dbraw/zinc/35/34/50/365353450.db2.gz TWMZZTPTXKRVTO-ZYHUDNBSSA-N 1 2 241.335 0.762 20 30 BCEDLO CC[C@@H](C)OCC(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000575753253 365353756 /nfs/dbraw/zinc/35/37/56/365353756.db2.gz TWMZZTPTXKRVTO-PWSUYJOCSA-N 1 2 241.335 0.762 20 30 BCEDLO CCCCOCC(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000575806844 365369867 /nfs/dbraw/zinc/36/98/67/365369867.db2.gz NRMQMHNZLBLBOI-LBPRGKRZSA-N 1 2 241.335 0.763 20 30 BCEDLO N#CCC1(CNC(=O)Cn2cc[nH+]c2)CC1 ZINC000360469735 366923319 /nfs/dbraw/zinc/92/33/19/366923319.db2.gz PUEXUQBZZOCRSQ-UHFFFAOYSA-N 1 2 218.260 0.693 20 30 BCEDLO C[C@H](C#N)CNC(=O)[C@@H](C)Cc1c[nH+]c[nH]1 ZINC000579728938 366994921 /nfs/dbraw/zinc/99/49/21/366994921.db2.gz IRLIVEYDLPPOPZ-BDAKNGLRSA-N 1 2 220.276 0.864 20 30 BCEDLO C[C@H](C#N)CNC(=O)[C@@H](C)Cc1c[nH]c[nH+]1 ZINC000579728938 366994925 /nfs/dbraw/zinc/99/49/25/366994925.db2.gz IRLIVEYDLPPOPZ-BDAKNGLRSA-N 1 2 220.276 0.864 20 30 BCEDLO C=CC[C@@H](CO)NC(=O)NCCn1cc[nH+]c1 ZINC000183672843 367036550 /nfs/dbraw/zinc/03/65/50/367036550.db2.gz GWCCXDZWIUCLGY-JTQLQIEISA-N 1 2 238.291 0.119 20 30 BCEDLO C=C[C@@](C)(O)CC(=O)N1CC(n2cc[nH+]c2)C1 ZINC000579899051 367064604 /nfs/dbraw/zinc/06/46/04/367064604.db2.gz DKDKNUQQTDBNQA-GFCCVEGCSA-N 1 2 235.287 0.594 20 30 BCEDLO C#CC[C@H](C)NC(=O)[C@@H]1CC(F)(F)C[NH2+]1 ZINC000368491614 367097368 /nfs/dbraw/zinc/09/73/68/367097368.db2.gz WGWWGHQGSDHFGH-YUMQZZPRSA-N 1 2 216.231 0.512 20 30 BCEDLO C#CC[NH2+]C(C)(C)c1cc(C(=O)OC)on1 ZINC000381446675 367406377 /nfs/dbraw/zinc/40/63/77/367406377.db2.gz GBDDLYLPHWBHFM-UHFFFAOYSA-N 1 2 222.244 0.919 20 30 BCEDLO CC[C@@H](C#N)NC(=O)C[NH+]1CC(C)(C)C1 ZINC000581497979 367526932 /nfs/dbraw/zinc/52/69/32/367526932.db2.gz LNFJBLLJGJRGRV-VIFPVBQESA-N 1 2 209.293 0.747 20 30 BCEDLO COC(=O)N1CC[NH+](CCO[C@@H](C)C#N)CC1 ZINC000387093316 368049790 /nfs/dbraw/zinc/04/97/90/368049790.db2.gz HMSYMNABCUKJAV-JTQLQIEISA-N 1 2 241.291 0.299 20 30 BCEDLO N#C[C@@]1(F)CCN(CC[NH+]2CCOCC2)C1 ZINC000615644662 368186188 /nfs/dbraw/zinc/18/61/88/368186188.db2.gz KUBYJVAIBMBFLT-NSHDSACASA-N 1 2 227.283 0.256 20 30 BCEDLO Cn1c[nH+]cc1CN1CC[C@](F)(C#N)C1 ZINC000615646636 368189512 /nfs/dbraw/zinc/18/95/12/368189512.db2.gz PPWSJZBOHLDDDA-JTQLQIEISA-N 1 2 208.240 0.858 20 30 BCEDLO C=C[C@@H](O)C(=O)NCc1[nH+]ccn1CC ZINC000615711290 368218839 /nfs/dbraw/zinc/21/88/39/368218839.db2.gz WRCNMNPSDMLMHQ-MRVPVSSYSA-N 1 2 209.249 0.066 20 30 BCEDLO C[C@H](C#N)CNC(=O)[C@@H]1CCc2[nH+]ccn2C1 ZINC000615759294 368273221 /nfs/dbraw/zinc/27/32/21/368273221.db2.gz NCJHNIIXORELLP-NXEZZACHSA-N 1 2 232.287 0.721 20 30 BCEDLO Cn1c[nH+]cc1CC(=O)N1CC[C@](F)(C#N)C1 ZINC000615826366 368463326 /nfs/dbraw/zinc/46/33/26/368463326.db2.gz ZIZHUKLBEPWEJX-NSHDSACASA-N 1 2 236.250 0.427 20 30 BCEDLO C[C@@H](C#N)C[N@H+](C)CCN1CCCC1=O ZINC000066471096 368649883 /nfs/dbraw/zinc/64/98/83/368649883.db2.gz HUVSZMXVWCIVQZ-JTQLQIEISA-N 1 2 209.293 0.700 20 30 BCEDLO C[C@@H](C#N)C[N@@H+](C)CCN1CCCC1=O ZINC000066471096 368649885 /nfs/dbraw/zinc/64/98/85/368649885.db2.gz HUVSZMXVWCIVQZ-JTQLQIEISA-N 1 2 209.293 0.700 20 30 BCEDLO C=C[C@H](O)C(=O)N[C@H]1C[C@@H](C)n2cc[nH+]c21 ZINC000615963017 368798251 /nfs/dbraw/zinc/79/82/51/368798251.db2.gz LRCAITKIQBSNHC-VGMNWLOBSA-N 1 2 221.260 0.552 20 30 BCEDLO C=C[C@](C)(O)C(=O)N[C@H]1C[C@H](C)n2cc[nH+]c21 ZINC000615962533 368798300 /nfs/dbraw/zinc/79/83/00/368798300.db2.gz DMIVZOJSMHZEQM-AUTRQRHGSA-N 1 2 235.287 0.942 20 30 BCEDLO CC(C)[NH+]1CC(NC(=O)c2cc(C#N)ccn2)C1 ZINC000457715306 203093379 /nfs/dbraw/zinc/09/33/79/203093379.db2.gz DTMOHYHQKUQHAK-UHFFFAOYSA-N 1 2 244.298 0.776 20 30 BCEDLO COCCN(CC#N)CC[N@@H+]1CCO[C@H](C)C1 ZINC000459529756 203296534 /nfs/dbraw/zinc/29/65/34/203296534.db2.gz FRWPXIFQNBSERO-GFCCVEGCSA-N 1 2 241.335 0.179 20 30 BCEDLO COCCN(CC#N)CC[N@H+]1CCO[C@H](C)C1 ZINC000459529756 203296538 /nfs/dbraw/zinc/29/65/38/203296538.db2.gz FRWPXIFQNBSERO-GFCCVEGCSA-N 1 2 241.335 0.179 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1CCC[C@H](C(=O)OC)C1 ZINC000619717224 369547664 /nfs/dbraw/zinc/54/76/64/369547664.db2.gz LLVOWVFICKERHG-UWVGGRQHSA-N 1 2 241.287 0.599 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1CCC[C@H](C(=O)OC)C1 ZINC000619717224 369547669 /nfs/dbraw/zinc/54/76/69/369547669.db2.gz LLVOWVFICKERHG-UWVGGRQHSA-N 1 2 241.287 0.599 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1CC[C@](C)(C(=O)OC)C1 ZINC000619719118 369548384 /nfs/dbraw/zinc/54/83/84/369548384.db2.gz WYSDHPLQWGLSQP-CABZTGNLSA-N 1 2 241.287 0.599 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1CC[C@](C)(C(=O)OC)C1 ZINC000619719118 369548390 /nfs/dbraw/zinc/54/83/90/369548390.db2.gz WYSDHPLQWGLSQP-CABZTGNLSA-N 1 2 241.287 0.599 20 30 BCEDLO Cc1cc(N[C@H]2C[C@@H](CO)C2)c(C#N)c[nH+]1 ZINC000601211718 369607043 /nfs/dbraw/zinc/60/70/43/369607043.db2.gz KHZNGJKCMNSEMS-JGZJWPJOSA-N 1 2 217.272 0.866 20 30 BCEDLO N#Cc1ccc(C[N@@H+]2C[C@@H]3COC[C@H](C2)O3)o1 ZINC000619847373 369618872 /nfs/dbraw/zinc/61/88/72/369618872.db2.gz VAQZKLXQFDCDRF-TXEJJXNPSA-N 1 2 234.255 0.751 20 30 BCEDLO N#Cc1ccc(C[N@H+]2C[C@@H]3COC[C@H](C2)O3)o1 ZINC000619847373 369618878 /nfs/dbraw/zinc/61/88/78/369618878.db2.gz VAQZKLXQFDCDRF-TXEJJXNPSA-N 1 2 234.255 0.751 20 30 BCEDLO N#Cc1cccc(C[N@H+]2C[C@@H]3C[C@H]2C[S@@]3=O)n1 ZINC000602713567 369847646 /nfs/dbraw/zinc/84/76/46/369847646.db2.gz VXQUZLNZWSCOMA-PRXAMGSTSA-N 1 2 247.323 0.658 20 30 BCEDLO N#Cc1cccc(C[N@@H+]2C[C@@H]3C[C@H]2C[S@@]3=O)n1 ZINC000602713567 369847650 /nfs/dbraw/zinc/84/76/50/369847650.db2.gz VXQUZLNZWSCOMA-PRXAMGSTSA-N 1 2 247.323 0.658 20 30 BCEDLO C=C[C@@H](O)C(=O)N[C@@H](C)c1[nH+]ccn1C ZINC000620610410 369957305 /nfs/dbraw/zinc/95/73/05/369957305.db2.gz WFOCAANIHUTGTK-JGVFFNPUSA-N 1 2 209.249 0.144 20 30 BCEDLO C=C[C@H](CO)NC(=O)Cc1cn2c([nH+]1)CCCC2 ZINC000620592488 369945659 /nfs/dbraw/zinc/94/56/59/369945659.db2.gz STGYPTSVGKIDIL-SNVBAGLBSA-N 1 2 249.314 0.425 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+](C)C[C@H](C)OC ZINC000388733228 370052325 /nfs/dbraw/zinc/05/23/25/370052325.db2.gz RYVJYYBKSXGRTE-DTWKUNHWSA-N 1 2 201.266 0.681 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+](C)C[C@H](C)OC ZINC000388733228 370052329 /nfs/dbraw/zinc/05/23/29/370052329.db2.gz RYVJYYBKSXGRTE-DTWKUNHWSA-N 1 2 201.266 0.681 20 30 BCEDLO CN(Cc1[nH+]ccn1C)c1ccnc(C#N)n1 ZINC000310182498 370316306 /nfs/dbraw/zinc/31/63/06/370316306.db2.gz XOPUBKPXLQTMML-UHFFFAOYSA-N 1 2 228.259 0.718 20 30 BCEDLO C=C[C@@](C)(O)C(=O)NCCNc1cccc[nH+]1 ZINC000621424468 370349521 /nfs/dbraw/zinc/34/95/21/370349521.db2.gz YBKFPGHSCGWRMO-GFCCVEGCSA-N 1 2 235.287 0.547 20 30 BCEDLO N#Cc1csc(C[N@@H+]2CCNC(=O)CC2)c1 ZINC000093101917 371134168 /nfs/dbraw/zinc/13/41/68/371134168.db2.gz QQRARUVAASAXGM-UHFFFAOYSA-N 1 2 235.312 0.942 20 30 BCEDLO N#Cc1csc(C[N@H+]2CCNC(=O)CC2)c1 ZINC000093101917 371134173 /nfs/dbraw/zinc/13/41/73/371134173.db2.gz QQRARUVAASAXGM-UHFFFAOYSA-N 1 2 235.312 0.942 20 30 BCEDLO C=C[C@@](C)(O)CC(=O)N1CCc2[nH]c[nH+]c2C1 ZINC000627370897 371589148 /nfs/dbraw/zinc/58/91/48/371589148.db2.gz PRZLSPUZMJQSOO-GFCCVEGCSA-N 1 2 235.287 0.622 20 30 BCEDLO C=C[C@@](C)(O)CC(=O)N1CCc2[nH+]c[nH]c2C1 ZINC000627370897 371589151 /nfs/dbraw/zinc/58/91/51/371589151.db2.gz PRZLSPUZMJQSOO-GFCCVEGCSA-N 1 2 235.287 0.622 20 30 BCEDLO COC(=O)[C@H]1C[C@@H](O)C[N@@H+]1CC1(CC#N)CC1 ZINC000163748662 372047448 /nfs/dbraw/zinc/04/74/48/372047448.db2.gz BCTFPKDYZDABDL-NXEZZACHSA-N 1 2 238.287 0.288 20 30 BCEDLO COC(=O)[C@H]1C[C@@H](O)C[N@H+]1CC1(CC#N)CC1 ZINC000163748662 372047452 /nfs/dbraw/zinc/04/74/52/372047452.db2.gz BCTFPKDYZDABDL-NXEZZACHSA-N 1 2 238.287 0.288 20 30 BCEDLO CCNC(=O)C[N@H+](C)[C@@H]1CCC[C@@H]1C#N ZINC000049726685 170055762 /nfs/dbraw/zinc/05/57/62/170055762.db2.gz ODJZQPAFGUQMGD-NXEZZACHSA-N 1 2 209.293 0.747 20 30 BCEDLO CCNC(=O)C[N@@H+](C)[C@@H]1CCC[C@@H]1C#N ZINC000049726685 170055764 /nfs/dbraw/zinc/05/57/64/170055764.db2.gz ODJZQPAFGUQMGD-NXEZZACHSA-N 1 2 209.293 0.747 20 30 BCEDLO C#CCC(C)(C)C(=O)NC[C@@H]1C[NH+]2CCN1CC2 ZINC000185915647 532993702 /nfs/dbraw/zinc/99/37/02/532993702.db2.gz DALNVYMWAPOQFO-GFCCVEGCSA-N 1 2 249.358 0.152 20 30 BCEDLO CC[N@@H+](CC(=O)NC(C)C)C[C@H](C)C#N ZINC000048694727 383857515 /nfs/dbraw/zinc/85/75/15/383857515.db2.gz GFWQHWNQBSJDKG-SNVBAGLBSA-N 1 2 211.309 0.993 20 30 BCEDLO CC[N@H+](CC(=O)NC(C)C)C[C@H](C)C#N ZINC000048694727 383857523 /nfs/dbraw/zinc/85/75/23/383857523.db2.gz GFWQHWNQBSJDKG-SNVBAGLBSA-N 1 2 211.309 0.993 20 30 BCEDLO COC[C@@H](C(N)=O)[N@H+](C)Cc1ccc(C#N)cc1 ZINC000339355898 383969678 /nfs/dbraw/zinc/96/96/78/383969678.db2.gz APFJRUCVJDRPHC-LBPRGKRZSA-N 1 2 247.298 0.490 20 30 BCEDLO COC[C@@H](C(N)=O)[N@@H+](C)Cc1ccc(C#N)cc1 ZINC000339355898 383969685 /nfs/dbraw/zinc/96/96/85/383969685.db2.gz APFJRUCVJDRPHC-LBPRGKRZSA-N 1 2 247.298 0.490 20 30 BCEDLO C#CCCCNC(=O)[C@H]1COCC[N@H+]1CC ZINC000370609990 533039393 /nfs/dbraw/zinc/03/93/93/533039393.db2.gz HHYWKPVFBWCLGJ-LLVKDONJSA-N 1 2 224.304 0.237 20 30 BCEDLO C#CCCCNC(=O)[C@H]1COCC[N@@H+]1CC ZINC000370609990 533039396 /nfs/dbraw/zinc/03/93/96/533039396.db2.gz HHYWKPVFBWCLGJ-LLVKDONJSA-N 1 2 224.304 0.237 20 30 BCEDLO N#CCNC(=O)C1CC[NH+](CC(F)F)CC1 ZINC000408110766 134395276 /nfs/dbraw/zinc/39/52/76/134395276.db2.gz VCXYGJZMUSXOQN-UHFFFAOYSA-N 1 2 231.246 0.603 20 30 BCEDLO COCCn1cc(C[NH2+]CC2(C#N)CC2)cn1 ZINC000518662227 384163306 /nfs/dbraw/zinc/16/33/06/384163306.db2.gz QSAXNLNTPJMGOE-UHFFFAOYSA-N 1 2 234.303 0.923 20 30 BCEDLO C#CC[NH+](CC#C)[C@H](C)C(=O)N[C@H](C)CC ZINC000299411294 384207055 /nfs/dbraw/zinc/20/70/55/384207055.db2.gz VZXJBEQIAQJXPG-VXGBXAGGSA-N 1 2 220.316 0.858 20 30 BCEDLO C#CC[NH+](CC#C)CC(=O)N(CC)C[C@H](C)C#N ZINC000072906357 384237793 /nfs/dbraw/zinc/23/77/93/384237793.db2.gz JTEVFKZLWPUSCE-CYBMUJFWSA-N 1 2 245.326 0.563 20 30 BCEDLO C=C(C)CNC(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000187792503 384310262 /nfs/dbraw/zinc/31/02/62/384310262.db2.gz AGHRFGAWHOMFJO-SNVBAGLBSA-N 1 2 227.308 0.192 20 30 BCEDLO C=C(C)CNC(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000187792503 384310273 /nfs/dbraw/zinc/31/02/73/384310273.db2.gz AGHRFGAWHOMFJO-SNVBAGLBSA-N 1 2 227.308 0.192 20 30 BCEDLO CC[C@]1(C)C[N@H+](CC(=O)NCC#N)CCO1 ZINC000135711191 384298201 /nfs/dbraw/zinc/29/82/01/384298201.db2.gz ZCGLYTBZUMCUSV-LLVKDONJSA-N 1 2 225.292 0.127 20 30 BCEDLO CC[C@]1(C)C[N@@H+](CC(=O)NCC#N)CCO1 ZINC000135711191 384298207 /nfs/dbraw/zinc/29/82/07/384298207.db2.gz ZCGLYTBZUMCUSV-LLVKDONJSA-N 1 2 225.292 0.127 20 30 BCEDLO CN1CC[N@H+](C)[C@@H](CNc2cncc(C#N)n2)C1 ZINC000401207218 384394430 /nfs/dbraw/zinc/39/44/30/384394430.db2.gz KLDPSJRXYDHKLE-NSHDSACASA-N 1 2 246.318 0.006 20 30 BCEDLO CN1CC[N@@H+](C)[C@@H](CNc2cncc(C#N)n2)C1 ZINC000401207218 384394433 /nfs/dbraw/zinc/39/44/33/384394433.db2.gz KLDPSJRXYDHKLE-NSHDSACASA-N 1 2 246.318 0.006 20 30 BCEDLO C=C(C)CS(=O)(=O)NCCn1cc[nH+]c1 ZINC000188260347 384375844 /nfs/dbraw/zinc/37/58/44/384375844.db2.gz YLQKYPLOQMUGLK-UHFFFAOYSA-N 1 2 229.305 0.379 20 30 BCEDLO C#CCCNC(=O)N[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000367756988 533062806 /nfs/dbraw/zinc/06/28/06/533062806.db2.gz JRLICIXIGOVQKL-VIFPVBQESA-N 1 2 232.287 0.590 20 30 BCEDLO C#CCCNC(=O)N[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000367756988 533062808 /nfs/dbraw/zinc/06/28/08/533062808.db2.gz JRLICIXIGOVQKL-VIFPVBQESA-N 1 2 232.287 0.590 20 30 BCEDLO CN(Cc1ccc(N)[nH+]c1)c1ccc(C#N)nn1 ZINC000135982455 384469120 /nfs/dbraw/zinc/46/91/20/384469120.db2.gz ROBPZPKDAVFVJM-UHFFFAOYSA-N 1 2 240.270 0.962 20 30 BCEDLO C[N@@H+]1CCO[C@@H](C(=O)N[C@@H](C#N)C(C)(C)C)C1 ZINC000085440777 384524615 /nfs/dbraw/zinc/52/46/15/384524615.db2.gz RZYVXJBAEBLZHL-ZJUUUORDSA-N 1 2 239.319 0.371 20 30 BCEDLO C[N@H+]1CCO[C@@H](C(=O)N[C@@H](C#N)C(C)(C)C)C1 ZINC000085440777 384524619 /nfs/dbraw/zinc/52/46/19/384524619.db2.gz RZYVXJBAEBLZHL-ZJUUUORDSA-N 1 2 239.319 0.371 20 30 BCEDLO Cn1cc(C#N)cc1C(=O)NCCn1cc[nH+]c1 ZINC000176537163 384670851 /nfs/dbraw/zinc/67/08/51/384670851.db2.gz PTLGOJKJJMDSKF-UHFFFAOYSA-N 1 2 243.270 0.523 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1C[C@@H](O)CCOC(C)C ZINC000491805738 384774786 /nfs/dbraw/zinc/77/47/86/384774786.db2.gz PDUCUWQYSCOVQU-STQMWFEESA-N 1 2 241.331 0.496 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1C[C@@H](O)CCOC(C)C ZINC000491805738 384774790 /nfs/dbraw/zinc/77/47/90/384774790.db2.gz PDUCUWQYSCOVQU-STQMWFEESA-N 1 2 241.331 0.496 20 30 BCEDLO CC#CC[N@@H+]1CCOC[C@H]1[C@H]1CCCO1 ZINC000367587529 384772120 /nfs/dbraw/zinc/77/21/20/384772120.db2.gz SKOMDUNEKFISOU-NWDGAFQWSA-N 1 2 209.289 0.890 20 30 BCEDLO CC#CC[N@H+]1CCOC[C@H]1[C@H]1CCCO1 ZINC000367587529 384772126 /nfs/dbraw/zinc/77/21/26/384772126.db2.gz SKOMDUNEKFISOU-NWDGAFQWSA-N 1 2 209.289 0.890 20 30 BCEDLO N#CCc1ccc(C[N@@H+]2CCNC(=O)C2)cc1 ZINC000335111696 384820847 /nfs/dbraw/zinc/82/08/47/384820847.db2.gz TZWARVASHHNSAB-UHFFFAOYSA-N 1 2 229.283 0.684 20 30 BCEDLO N#CCc1ccc(C[N@H+]2CCNC(=O)C2)cc1 ZINC000335111696 384820854 /nfs/dbraw/zinc/82/08/54/384820854.db2.gz TZWARVASHHNSAB-UHFFFAOYSA-N 1 2 229.283 0.684 20 30 BCEDLO C=C[C@](C)(O)CC(=O)NCc1c[nH+]c[nH]1 ZINC000354369626 384871875 /nfs/dbraw/zinc/87/18/75/384871875.db2.gz URENLCWGKSVGIG-JTQLQIEISA-N 1 2 209.249 0.353 20 30 BCEDLO C=C[C@](C)(O)CC(=O)NCc1c[nH]c[nH+]1 ZINC000354369626 384871878 /nfs/dbraw/zinc/87/18/78/384871878.db2.gz URENLCWGKSVGIG-JTQLQIEISA-N 1 2 209.249 0.353 20 30 BCEDLO C[NH+]1CCN(C(=O)c2ccc(C#N)c(O)c2)CC1 ZINC000188206136 384839001 /nfs/dbraw/zinc/83/90/01/384839001.db2.gz VBDDBAZEUPSMDM-UHFFFAOYSA-N 1 2 245.282 0.651 20 30 BCEDLO CC#CC[N@@H+]1CCC[C@@H]1c1nncn1C ZINC000156758937 384932018 /nfs/dbraw/zinc/93/20/18/384932018.db2.gz ONOWSCCKLPVLNO-SNVBAGLBSA-N 1 2 204.277 0.975 20 30 BCEDLO CC#CC[N@H+]1CCC[C@@H]1c1nncn1C ZINC000156758937 384932025 /nfs/dbraw/zinc/93/20/25/384932025.db2.gz ONOWSCCKLPVLNO-SNVBAGLBSA-N 1 2 204.277 0.975 20 30 BCEDLO C[N@H+](CC#N)[C@H]1CCCN(CC#N)CC1 ZINC000156980888 385015630 /nfs/dbraw/zinc/01/56/30/385015630.db2.gz FUKAWHXBZFCYSW-NSHDSACASA-N 1 2 206.293 0.820 20 30 BCEDLO C[N@@H+](CC#N)[C@H]1CCCN(CC#N)CC1 ZINC000156980888 385015633 /nfs/dbraw/zinc/01/56/33/385015633.db2.gz FUKAWHXBZFCYSW-NSHDSACASA-N 1 2 206.293 0.820 20 30 BCEDLO C[C@H]1COC(C)(C)C[N@@H+]1CC(=O)NCC#N ZINC000408359429 385020675 /nfs/dbraw/zinc/02/06/75/385020675.db2.gz MKKSXDLBHGGGNH-VIFPVBQESA-N 1 2 225.292 0.125 20 30 BCEDLO C[C@H]1COC(C)(C)C[N@H+]1CC(=O)NCC#N ZINC000408359429 385020683 /nfs/dbraw/zinc/02/06/83/385020683.db2.gz MKKSXDLBHGGGNH-VIFPVBQESA-N 1 2 225.292 0.125 20 30 BCEDLO N#CCC[N@@H+]1CCC[C@@H](c2nnc[nH]2)C1 ZINC000407947831 385084547 /nfs/dbraw/zinc/08/45/47/385084547.db2.gz HHIBTZJIPISLGH-SECBINFHSA-N 1 2 205.265 0.898 20 30 BCEDLO N#CCC[N@H+]1CCC[C@@H](c2nnc[nH]2)C1 ZINC000407947831 385084555 /nfs/dbraw/zinc/08/45/55/385084555.db2.gz HHIBTZJIPISLGH-SECBINFHSA-N 1 2 205.265 0.898 20 30 BCEDLO CC#CC[NH+]1CCN(CC(=O)N2CCCC2)CC1 ZINC000157429361 385178079 /nfs/dbraw/zinc/17/80/79/385178079.db2.gz IWJZWOLLRUDHOT-UHFFFAOYSA-N 1 2 249.358 0.250 20 30 BCEDLO CC#CCN1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000157429361 385178082 /nfs/dbraw/zinc/17/80/82/385178082.db2.gz IWJZWOLLRUDHOT-UHFFFAOYSA-N 1 2 249.358 0.250 20 30 BCEDLO N#Cc1nc(NC(=O)C[C@@H]2CCC[NH2+]2)[nH]c1C#N ZINC000573089492 385346412 /nfs/dbraw/zinc/34/64/12/385346412.db2.gz LUKHWTKBQHBPGU-ZETCQYMHSA-N 1 2 244.258 0.234 20 30 BCEDLO C=C(C)C[N@@H+](CCOC)[C@@H]1CCS(=O)(=O)C1 ZINC000161614392 385380613 /nfs/dbraw/zinc/38/06/13/385380613.db2.gz DVVPQDROWJODGO-LLVKDONJSA-N 1 2 247.360 0.698 20 30 BCEDLO C=C(C)C[N@H+](CCOC)[C@@H]1CCS(=O)(=O)C1 ZINC000161614392 385380617 /nfs/dbraw/zinc/38/06/17/385380617.db2.gz DVVPQDROWJODGO-LLVKDONJSA-N 1 2 247.360 0.698 20 30 BCEDLO C#C[C@@H](CC)NC(=O)N[C@@H]1CCn2cc[nH+]c2C1 ZINC000491351582 385384691 /nfs/dbraw/zinc/38/46/91/385384691.db2.gz URZKPZNOZPMJGZ-WDEREUQCSA-N 1 2 246.314 0.909 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)[C@@H]1CCn2c[nH+]cc2C1 ZINC000491664986 385419143 /nfs/dbraw/zinc/41/91/43/385419143.db2.gz JYYAQAJJMOPXAE-GHMZBOCLSA-N 1 2 231.299 0.926 20 30 BCEDLO C[C@H](CC#N)N(C)C(=O)[C@@H](C)[NH+]1CCOCC1 ZINC000408061296 385431013 /nfs/dbraw/zinc/43/10/13/385431013.db2.gz JIHLJUMIMBBXDY-GHMZBOCLSA-N 1 2 239.319 0.468 20 30 BCEDLO C#CC[NH+](CC#C)C[C@H](O)C(F)(F)F ZINC000121403682 533119963 /nfs/dbraw/zinc/11/99/63/533119963.db2.gz ARBZLWMLKONUID-QMMMGPOBSA-N 1 2 205.179 0.478 20 30 BCEDLO C#CCN(CC)C(=O)CCn1cc[nH+]c1 ZINC000112010055 533129299 /nfs/dbraw/zinc/12/92/99/533129299.db2.gz RMGRLBRHFRWXCU-UHFFFAOYSA-N 1 2 205.261 0.755 20 30 BCEDLO N#CC1(C[N@H+]2CCC[C@@H](S(N)(=O)=O)C2)CC1 ZINC000408200047 385623883 /nfs/dbraw/zinc/62/38/83/385623883.db2.gz ZAUUNYIIWOEYND-SECBINFHSA-N 1 2 243.332 0.043 20 30 BCEDLO N#CC1(C[N@@H+]2CCC[C@@H](S(N)(=O)=O)C2)CC1 ZINC000408200047 385623886 /nfs/dbraw/zinc/62/38/86/385623886.db2.gz ZAUUNYIIWOEYND-SECBINFHSA-N 1 2 243.332 0.043 20 30 BCEDLO CN(CCC#N)C(=O)C=Cc1c[nH]c[nH+]1 ZINC000493734350 385608391 /nfs/dbraw/zinc/60/83/91/385608391.db2.gz AABQXDOKNNEUGB-ONEGZZNKSA-N 1 2 204.233 0.795 20 30 BCEDLO C[N@H+](CC(=O)NC1CC1)Cc1ccc(C#N)o1 ZINC000120333440 385689600 /nfs/dbraw/zinc/68/96/00/385689600.db2.gz IEGUKRPBPAQLRJ-UHFFFAOYSA-N 1 2 233.271 0.862 20 30 BCEDLO C[N@@H+](CC(=O)NC1CC1)Cc1ccc(C#N)o1 ZINC000120333440 385689608 /nfs/dbraw/zinc/68/96/08/385689608.db2.gz IEGUKRPBPAQLRJ-UHFFFAOYSA-N 1 2 233.271 0.862 20 30 BCEDLO COC(=O)[C@@]1([NH2+]CCCCC#N)CCOC1 ZINC000309625221 385753319 /nfs/dbraw/zinc/75/33/19/385753319.db2.gz GFMQEONJJKYXFP-LLVKDONJSA-N 1 2 226.276 0.602 20 30 BCEDLO CCc1c[nH]c(CC(=O)NC[C@H](C)C#N)[nH+]1 ZINC000602095785 385766757 /nfs/dbraw/zinc/76/67/57/385766757.db2.gz FPFLFIBHNHWUNU-MRVPVSSYSA-N 1 2 220.276 0.790 20 30 BCEDLO CC#CC(=O)N(C)[C@@H](C)C[NH+]1CCOCC1 ZINC000283740748 385831119 /nfs/dbraw/zinc/83/11/19/385831119.db2.gz GYNFHNOSDLJWDX-NSHDSACASA-N 1 2 224.304 0.189 20 30 BCEDLO C[C@H](C[NH+]1CCOCC1)Nc1nccc(C#N)n1 ZINC000231898583 385854821 /nfs/dbraw/zinc/85/48/21/385854821.db2.gz MJZIXCDYYYKCEA-SNVBAGLBSA-N 1 2 247.302 0.481 20 30 BCEDLO Cc1cc(N2CC[C@@H](CO)[C@@H](O)C2)c(C#N)c[nH+]1 ZINC000569334282 385985346 /nfs/dbraw/zinc/98/53/46/385985346.db2.gz YQVMHUPCPNJJSM-GWCFXTLKSA-N 1 2 247.298 0.441 20 30 BCEDLO C=CCN1CC[C@H]([N@@H+]2CCOCC23CC3)C1=O ZINC000335059079 385960104 /nfs/dbraw/zinc/96/01/04/385960104.db2.gz GZPVAYDPMPGBFG-NSHDSACASA-N 1 2 236.315 0.638 20 30 BCEDLO C=CCN1CC[C@H]([N@H+]2CCOCC23CC3)C1=O ZINC000335059079 385960112 /nfs/dbraw/zinc/96/01/12/385960112.db2.gz GZPVAYDPMPGBFG-NSHDSACASA-N 1 2 236.315 0.638 20 30 BCEDLO CC[N@@H+]1CCOC[C@@H]1C(=O)NCCCC#N ZINC000345144792 386010251 /nfs/dbraw/zinc/01/02/51/386010251.db2.gz GEHZGYPNWDGOJU-SNVBAGLBSA-N 1 2 225.292 0.127 20 30 BCEDLO CC[N@H+]1CCOC[C@@H]1C(=O)NCCCC#N ZINC000345144792 386010255 /nfs/dbraw/zinc/01/02/55/386010255.db2.gz GEHZGYPNWDGOJU-SNVBAGLBSA-N 1 2 225.292 0.127 20 30 BCEDLO N#CCC[N@@H+]1CCC[C@H](n2ccnn2)C1 ZINC000425503366 386186743 /nfs/dbraw/zinc/18/67/43/386186743.db2.gz SBVCULTZUPDBTF-JTQLQIEISA-N 1 2 205.265 0.829 20 30 BCEDLO N#CCC[N@H+]1CCC[C@H](n2ccnn2)C1 ZINC000425503366 386186750 /nfs/dbraw/zinc/18/67/50/386186750.db2.gz SBVCULTZUPDBTF-JTQLQIEISA-N 1 2 205.265 0.829 20 30 BCEDLO C[C@H](C(=O)N(C)CCC#N)[NH+]1CCOCC1 ZINC000052867843 386203962 /nfs/dbraw/zinc/20/39/62/386203962.db2.gz QZCMQHDTGWXFNX-SNVBAGLBSA-N 1 2 225.292 0.079 20 30 BCEDLO C[C@H](C#N)C(=O)N[C@@H](C)[C@@H](C)[NH+]1CCOCC1 ZINC000347131940 386240510 /nfs/dbraw/zinc/24/05/10/386240510.db2.gz JHHGAHZFAJQAIU-OUAUKWLOSA-N 1 2 239.319 0.371 20 30 BCEDLO C[C@@H](C#N)C(=O)N1CCN(Cc2[nH]cc[nH+]2)CC1 ZINC000347107198 386252785 /nfs/dbraw/zinc/25/27/85/386252785.db2.gz MSHGZOZCXZGKRO-JTQLQIEISA-N 1 2 247.302 0.214 20 30 BCEDLO C[C@H](O)CN1CC[NH+](CCC(C)(C)C#N)CC1 ZINC000347156312 386263674 /nfs/dbraw/zinc/26/36/74/386263674.db2.gz CIFUTMSGZPYGRB-LBPRGKRZSA-N 1 2 239.363 0.925 20 30 BCEDLO Cc1cc(NC[C@@H](O)C(F)F)c(C#N)c[nH+]1 ZINC000398973845 386280260 /nfs/dbraw/zinc/28/02/60/386280260.db2.gz XTYBTIKDNHROOP-SECBINFHSA-N 1 2 227.214 0.722 20 30 BCEDLO CC#CCNC(=O)[C@H](c1c[nH+]cn1C)N(C)C ZINC000280896063 386355276 /nfs/dbraw/zinc/35/52/76/386355276.db2.gz DKVDIGNYMJGDOZ-NSHDSACASA-N 1 2 234.303 0.162 20 30 BCEDLO CC#CC[N@H+]1CCc2c(=O)n(CC)cnc2C1 ZINC000280699661 386370520 /nfs/dbraw/zinc/37/05/20/386370520.db2.gz AKUHQGOSKZGALF-UHFFFAOYSA-N 1 2 231.299 0.645 20 30 BCEDLO CC#CC[N@@H+]1CCc2c(=O)n(CC)cnc2C1 ZINC000280699661 386370524 /nfs/dbraw/zinc/37/05/24/386370524.db2.gz AKUHQGOSKZGALF-UHFFFAOYSA-N 1 2 231.299 0.645 20 30 BCEDLO CC#CC[C@H](CO)Nc1[nH+]cnc2c1cnn2C ZINC000645404268 386471265 /nfs/dbraw/zinc/47/12/65/386471265.db2.gz ZWBVPROLOVKLQX-SECBINFHSA-N 1 2 245.286 0.550 20 30 BCEDLO CC[C@H]1C[N@H+](CCNC(=O)CC#N)CCO1 ZINC000428065005 386546734 /nfs/dbraw/zinc/54/67/34/386546734.db2.gz BYXSHIBTPIENBJ-JTQLQIEISA-N 1 2 225.292 0.127 20 30 BCEDLO CC[C@H]1C[N@@H+](CCNC(=O)CC#N)CCO1 ZINC000428065005 386546738 /nfs/dbraw/zinc/54/67/38/386546738.db2.gz BYXSHIBTPIENBJ-JTQLQIEISA-N 1 2 225.292 0.127 20 30 BCEDLO C=CCNC(=O)C[NH2+]Cc1nc(C)c(C)[nH]1 ZINC000519831058 386564581 /nfs/dbraw/zinc/56/45/81/386564581.db2.gz BVTQEVAQIKQXKQ-UHFFFAOYSA-N 1 2 222.292 0.418 20 30 BCEDLO C=CCNC(=O)CNCc1[nH]c(C)c(C)[nH+]1 ZINC000519831058 386564584 /nfs/dbraw/zinc/56/45/84/386564584.db2.gz BVTQEVAQIKQXKQ-UHFFFAOYSA-N 1 2 222.292 0.418 20 30 BCEDLO C=C(C)CNC(=O)[C@H]1COCC[N@H+]1CC ZINC000428111770 386638870 /nfs/dbraw/zinc/63/88/70/386638870.db2.gz RSDZUAWGXQICJZ-SNVBAGLBSA-N 1 2 212.293 0.399 20 30 BCEDLO C=C(C)CNC(=O)[C@H]1COCC[N@@H+]1CC ZINC000428111770 386638876 /nfs/dbraw/zinc/63/88/76/386638876.db2.gz RSDZUAWGXQICJZ-SNVBAGLBSA-N 1 2 212.293 0.399 20 30 BCEDLO Cc1[nH+]c[nH]c1CNC(=O)[C@H]1COCCN1C ZINC000328949537 386648523 /nfs/dbraw/zinc/64/85/23/386648523.db2.gz HHRUPANJSRTALS-SNVBAGLBSA-N 1 2 238.291 0.505 20 30 BCEDLO COC[C@](C)(C#N)NC(=O)/C=C/c1[nH]cc[nH+]1 ZINC000493530232 533180678 /nfs/dbraw/zinc/18/06/78/533180678.db2.gz RUMBAAVBDLHEFJ-UFFNRZRYSA-N 1 2 234.259 0.468 20 30 BCEDLO C=C(C)CS(=O)(=O)NCCCn1cc[nH+]c1 ZINC000223444046 386617811 /nfs/dbraw/zinc/61/78/11/386617811.db2.gz WOKWNLNQFKOKPC-UHFFFAOYSA-N 1 2 243.332 0.769 20 30 BCEDLO O=C(NCC[NH+]1CCC1)[C@@H]1CCc2[nH]nnc2C1 ZINC000328973435 386665648 /nfs/dbraw/zinc/66/56/48/386665648.db2.gz PGWRITGULUZIGQ-SECBINFHSA-N 1 2 249.318 0.572 20 30 BCEDLO O=C(NCC[NH+]1CCC1)[C@@H]1CCc2nn[nH]c2C1 ZINC000328973435 386665650 /nfs/dbraw/zinc/66/56/50/386665650.db2.gz PGWRITGULUZIGQ-SECBINFHSA-N 1 2 249.318 0.572 20 30 BCEDLO C=C(Br)C[NH+](CCO)CCO ZINC000050103406 386684622 /nfs/dbraw/zinc/68/46/22/386684622.db2.gz VVQPLFHNVYITSQ-UHFFFAOYSA-N 1 2 224.098 0.182 20 30 BCEDLO O=C(NCCO)NCc1cn2c([nH+]1)CCCC2 ZINC000330457196 386718772 /nfs/dbraw/zinc/71/87/72/386718772.db2.gz OHZDRTSOVLSURC-UHFFFAOYSA-N 1 2 238.291 0.215 20 30 BCEDLO CC[C@H](C#N)NC(=O)[C@H]1CCn2cc[nH+]c2C1 ZINC000330480726 386730329 /nfs/dbraw/zinc/73/03/29/386730329.db2.gz PYCLPWGHGMKYGN-VHSXEESVSA-N 1 2 232.287 0.864 20 30 BCEDLO CCN(CC#N)C(=O)[C@@H]1CCn2cc[nH+]c2C1 ZINC000330547385 386762993 /nfs/dbraw/zinc/76/29/93/386762993.db2.gz ZOBIJVVWAUWVCK-SNVBAGLBSA-N 1 2 232.287 0.818 20 30 BCEDLO CN(C)C(=O)NCC[N@H+](C)Cc1ccn(C)n1 ZINC000330700197 386835296 /nfs/dbraw/zinc/83/52/96/386835296.db2.gz NBBUVRPNTAWGNV-UHFFFAOYSA-N 1 2 239.323 0.328 20 30 BCEDLO CN(C)C(=O)NCC[N@@H+](C)Cc1ccn(C)n1 ZINC000330700197 386835300 /nfs/dbraw/zinc/83/53/00/386835300.db2.gz NBBUVRPNTAWGNV-UHFFFAOYSA-N 1 2 239.323 0.328 20 30 BCEDLO CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)CC#N ZINC000408449289 386850376 /nfs/dbraw/zinc/85/03/76/386850376.db2.gz FSGHIEJRBDVBCA-UHFFFAOYSA-N 1 2 239.319 0.469 20 30 BCEDLO CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)CC#N ZINC000408449289 386850379 /nfs/dbraw/zinc/85/03/79/386850379.db2.gz FSGHIEJRBDVBCA-UHFFFAOYSA-N 1 2 239.319 0.469 20 30 BCEDLO CCN(CC#N)C(=O)[C@@H]1CCn2c[nH+]cc2C1 ZINC000330748476 386877944 /nfs/dbraw/zinc/87/79/44/386877944.db2.gz TZPOBYDIEXTNQC-SNVBAGLBSA-N 1 2 232.287 0.818 20 30 BCEDLO CCc1nnc(CNc2cc(C)[nH+]cc2C#N)[nH]1 ZINC000399599998 387035345 /nfs/dbraw/zinc/03/53/45/387035345.db2.gz UTNJUCZLDAHJTL-UHFFFAOYSA-N 1 2 242.286 0.976 20 30 BCEDLO Cc1cc(NCCC(=O)N(C)C)c(C#N)c[nH+]1 ZINC000399568908 387019746 /nfs/dbraw/zinc/01/97/46/387019746.db2.gz HXOVYINWJSMDMP-UHFFFAOYSA-N 1 2 232.287 0.574 20 30 BCEDLO Cc1cc(N[C@@H]2CCOC2)c(C#N)c[nH+]1 ZINC000399752626 387189001 /nfs/dbraw/zinc/18/90/01/387189001.db2.gz UXZKARLGJXRSQK-SNVBAGLBSA-N 1 2 203.245 0.884 20 30 BCEDLO C#CCC[N@@H+]1CCO[C@H](c2cnn(C)c2)C1 ZINC000270635393 387433337 /nfs/dbraw/zinc/43/33/37/387433337.db2.gz QYKDBULMMXIAQE-LBPRGKRZSA-N 1 2 219.288 0.817 20 30 BCEDLO C#CCC[N@H+]1CCO[C@H](c2cnn(C)c2)C1 ZINC000270635393 387433346 /nfs/dbraw/zinc/43/33/46/387433346.db2.gz QYKDBULMMXIAQE-LBPRGKRZSA-N 1 2 219.288 0.817 20 30 BCEDLO C=C(Br)C[N@H+]1CC[C@H](NC(N)=O)C1 ZINC000270581628 387434681 /nfs/dbraw/zinc/43/46/81/387434681.db2.gz CSBPVSDRWVNOGB-ZETCQYMHSA-N 1 2 248.124 0.638 20 30 BCEDLO C=C(Br)C[N@@H+]1CC[C@H](NC(N)=O)C1 ZINC000270581628 387434691 /nfs/dbraw/zinc/43/46/91/387434691.db2.gz CSBPVSDRWVNOGB-ZETCQYMHSA-N 1 2 248.124 0.638 20 30 BCEDLO C=CCCC(=O)NC[C@@H]1CN(C)CC[N@@H+]1C ZINC000264701055 387392874 /nfs/dbraw/zinc/39/28/74/387392874.db2.gz DEVOSTBHYREFTQ-LLVKDONJSA-N 1 2 225.336 0.315 20 30 BCEDLO C=CCCC(=O)NC[C@@H]1CN(C)CC[N@H+]1C ZINC000264701055 387392878 /nfs/dbraw/zinc/39/28/78/387392878.db2.gz DEVOSTBHYREFTQ-LLVKDONJSA-N 1 2 225.336 0.315 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)Nc1c(C)n[nH]c1C ZINC000268235720 387415145 /nfs/dbraw/zinc/41/51/45/387415145.db2.gz LVTIFSDPYWOISI-UHFFFAOYSA-N 1 2 220.276 0.530 20 30 BCEDLO C#CC[N@H+](C)CC(=O)Nc1c(C)n[nH]c1C ZINC000268235720 387415147 /nfs/dbraw/zinc/41/51/47/387415147.db2.gz LVTIFSDPYWOISI-UHFFFAOYSA-N 1 2 220.276 0.530 20 30 BCEDLO C#CCC[N@H+]1CCC[C@@H](O)[C@@H]1C(=O)OC ZINC000275619833 387512602 /nfs/dbraw/zinc/51/26/02/387512602.db2.gz UDDHTZAZBHODJO-NXEZZACHSA-N 1 2 211.261 0.008 20 30 BCEDLO C#CCC[N@@H+]1CCC[C@@H](O)[C@@H]1C(=O)OC ZINC000275619833 387512605 /nfs/dbraw/zinc/51/26/05/387512605.db2.gz UDDHTZAZBHODJO-NXEZZACHSA-N 1 2 211.261 0.008 20 30 BCEDLO CCOCCNC(=O)C[N@H+](CC)C[C@H](C)C#N ZINC000084680633 387464206 /nfs/dbraw/zinc/46/42/06/387464206.db2.gz CEWUPZAKXZGVKF-LLVKDONJSA-N 1 2 241.335 0.621 20 30 BCEDLO CCOCCNC(=O)C[N@@H+](CC)C[C@H](C)C#N ZINC000084680633 387464208 /nfs/dbraw/zinc/46/42/08/387464208.db2.gz CEWUPZAKXZGVKF-LLVKDONJSA-N 1 2 241.335 0.621 20 30 BCEDLO C[C@H]1COCC[N@@H+]1CCn1ccnc1C#N ZINC000191568674 387491410 /nfs/dbraw/zinc/49/14/10/387491410.db2.gz QVIPSKHXZRBSCY-JTQLQIEISA-N 1 2 220.276 0.475 20 30 BCEDLO C[C@H]1COCC[N@H+]1CCn1ccnc1C#N ZINC000191568674 387491418 /nfs/dbraw/zinc/49/14/18/387491418.db2.gz QVIPSKHXZRBSCY-JTQLQIEISA-N 1 2 220.276 0.475 20 30 BCEDLO C#Cc1ccc(C[N@@H+]2CCNC(=O)C2)cc1 ZINC000278911234 387559775 /nfs/dbraw/zinc/55/97/75/387559775.db2.gz JOMDBROMRICPSW-UHFFFAOYSA-N 1 2 214.268 0.600 20 30 BCEDLO C#Cc1ccc(C[N@H+]2CCNC(=O)C2)cc1 ZINC000278911234 387559781 /nfs/dbraw/zinc/55/97/81/387559781.db2.gz JOMDBROMRICPSW-UHFFFAOYSA-N 1 2 214.268 0.600 20 30 BCEDLO CC[C@@H](C#N)NC(=O)[C@H]1CCc2[nH+]ccn2C1 ZINC000376938228 387681506 /nfs/dbraw/zinc/68/15/06/387681506.db2.gz XEFQKGKYSZEYAT-UWVGGRQHSA-N 1 2 232.287 0.864 20 30 BCEDLO CCn1cnnc1CNc1cc(C)[nH+]cc1C#N ZINC000399480503 387709502 /nfs/dbraw/zinc/70/95/02/387709502.db2.gz DYMHYSYADKTIJX-UHFFFAOYSA-N 1 2 242.286 0.907 20 30 BCEDLO N#CCC1(O)C[NH+](C[C@H](O)CC2CCCC2)C1 ZINC000424142956 387738299 /nfs/dbraw/zinc/73/82/99/387738299.db2.gz VQOOPTCATVPVQI-GFCCVEGCSA-N 1 2 238.331 0.888 20 30 BCEDLO C=C(CC)C[N@@H+]1CCC[C@@H](O)[C@H]1C(=O)OC ZINC000444733898 387917978 /nfs/dbraw/zinc/91/79/78/387917978.db2.gz NEXVVHAXDSKVAY-MNOVXSKESA-N 1 2 227.304 0.951 20 30 BCEDLO C=C(CC)C[N@H+]1CCC[C@@H](O)[C@H]1C(=O)OC ZINC000444733898 387917980 /nfs/dbraw/zinc/91/79/80/387917980.db2.gz NEXVVHAXDSKVAY-MNOVXSKESA-N 1 2 227.304 0.951 20 30 BCEDLO N#C[C@H]1CC[C@@H](NC(=O)[C@H]2CC(F)(F)C[NH2+]2)C1 ZINC000424214371 387933577 /nfs/dbraw/zinc/93/35/77/387933577.db2.gz CDNIXAUZUXSEII-DJLDLDEBSA-N 1 2 243.257 0.792 20 30 BCEDLO C=CCNC(=O)C[N@H+]1C[C@H](C)O[C@@H](C)[C@@H]1C ZINC000446084245 387997640 /nfs/dbraw/zinc/99/76/40/387997640.db2.gz TTZWBBDRCGYQBP-DCAQKATOSA-N 1 2 226.320 0.786 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1C[C@H](C)O[C@@H](C)[C@@H]1C ZINC000446084245 387997644 /nfs/dbraw/zinc/99/76/44/387997644.db2.gz TTZWBBDRCGYQBP-DCAQKATOSA-N 1 2 226.320 0.786 20 30 BCEDLO CC#CCNC(=O)C(=O)Nc1c[nH+]ccc1OC ZINC000440621015 388063225 /nfs/dbraw/zinc/06/32/25/388063225.db2.gz QTFNYQNDHOIFKK-UHFFFAOYSA-N 1 2 247.254 0.168 20 30 BCEDLO COCC#CC[N@@H+]1CCO[C@]2(CCSC2)C1 ZINC000645965277 388094285 /nfs/dbraw/zinc/09/42/85/388094285.db2.gz VIQKXLKKOHGBAU-GFCCVEGCSA-N 1 2 241.356 0.844 20 30 BCEDLO COCC#CC[N@H+]1CCO[C@]2(CCSC2)C1 ZINC000645965277 388094289 /nfs/dbraw/zinc/09/42/89/388094289.db2.gz VIQKXLKKOHGBAU-GFCCVEGCSA-N 1 2 241.356 0.844 20 30 BCEDLO Cc1cc(N[C@H]2C[C@@H](C(N)=O)C2)c(C#N)c[nH+]1 ZINC000593494446 388177153 /nfs/dbraw/zinc/17/71/53/388177153.db2.gz DQNNSUUESUQDNW-WAAGHKOSSA-N 1 2 230.271 0.359 20 30 BCEDLO C#CC[N@H+](CC#CC)CC(=O)N(CC)CC ZINC000490712109 388248747 /nfs/dbraw/zinc/24/87/47/388248747.db2.gz CZAPXGNJRMLDMR-UHFFFAOYSA-N 1 2 220.316 0.813 20 30 BCEDLO C#CC[N@@H+](CC#CC)CC(=O)N(CC)CC ZINC000490712109 388248748 /nfs/dbraw/zinc/24/87/48/388248748.db2.gz CZAPXGNJRMLDMR-UHFFFAOYSA-N 1 2 220.316 0.813 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@@H+]1CCc2ncsc2C1 ZINC000490722023 388250333 /nfs/dbraw/zinc/25/03/33/388250333.db2.gz ZKQGHEHQYDULQY-SECBINFHSA-N 1 2 249.339 0.639 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@H+]1CCc2ncsc2C1 ZINC000490722023 388250336 /nfs/dbraw/zinc/25/03/36/388250336.db2.gz ZKQGHEHQYDULQY-SECBINFHSA-N 1 2 249.339 0.639 20 30 BCEDLO C=C(C)CNC(=O)NCC[N@H+]1CCOC[C@@H]1C ZINC000488586351 388190427 /nfs/dbraw/zinc/19/04/27/388190427.db2.gz VPUQFMOXEGJJNL-NSHDSACASA-N 1 2 241.335 0.582 20 30 BCEDLO C=C(C)CNC(=O)NCC[N@@H+]1CCOC[C@@H]1C ZINC000488586351 388190428 /nfs/dbraw/zinc/19/04/28/388190428.db2.gz VPUQFMOXEGJJNL-NSHDSACASA-N 1 2 241.335 0.582 20 30 BCEDLO C#CCN(CC)C(=O)[C@@H](C)[NH+]1CCN(C)CC1 ZINC000490893652 388258798 /nfs/dbraw/zinc/25/87/98/388258798.db2.gz WOBPXZYCDVYYEC-GFCCVEGCSA-N 1 2 237.347 0.104 20 30 BCEDLO C#CCNC(=O)c1cc(-n2cc[nH+]c2)ccn1 ZINC000490917256 388259897 /nfs/dbraw/zinc/25/98/97/388259897.db2.gz WJFUQJILPCKHRG-UHFFFAOYSA-N 1 2 226.239 0.630 20 30 BCEDLO CC#CC[C@H](CO)NC(=O)Nc1cc[nH+]cc1C ZINC000646328787 388234821 /nfs/dbraw/zinc/23/48/21/388234821.db2.gz SHBLTMKLHNUGAH-LLVKDONJSA-N 1 2 247.298 0.708 20 30 BCEDLO CC#CCCNC(=O)CCn1cc[nH+]c1 ZINC000164587789 388241376 /nfs/dbraw/zinc/24/13/76/388241376.db2.gz JRRLFVGSVSKNCR-UHFFFAOYSA-N 1 2 205.261 0.803 20 30 BCEDLO C=C[C@@H]1OCC[C@H]1[NH2+][C@H](C)C(=O)OCC ZINC000451610301 388283904 /nfs/dbraw/zinc/28/39/04/388283904.db2.gz YIMKIAKASFYTFZ-BBBLOLIVSA-N 1 2 213.277 0.871 20 30 BCEDLO C=C[C@@H]1OCC[C@H]1[NH2+][C@@H](C)C(=O)OCC ZINC000451610300 388284126 /nfs/dbraw/zinc/28/41/26/388284126.db2.gz YIMKIAKASFYTFZ-AEJSXWLSSA-N 1 2 213.277 0.871 20 30 BCEDLO C#CC[NH+](CC#C)Cc1cc(C(=O)OC)n(C)c1 ZINC000491350717 388287708 /nfs/dbraw/zinc/28/77/08/388287708.db2.gz PQOGYEGRVHIFEY-UHFFFAOYSA-N 1 2 244.294 0.880 20 30 BCEDLO C#CC[N@@H+](C)CC1(CS(C)(=O)=O)CC1 ZINC000491363080 388288647 /nfs/dbraw/zinc/28/86/47/388288647.db2.gz XMPNQMMXHLZWTI-UHFFFAOYSA-N 1 2 215.318 0.376 20 30 BCEDLO C#CC[N@H+](C)CC1(CS(C)(=O)=O)CC1 ZINC000491363080 388288649 /nfs/dbraw/zinc/28/86/49/388288649.db2.gz XMPNQMMXHLZWTI-UHFFFAOYSA-N 1 2 215.318 0.376 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)N[C@H](C)Cn1cc[nH+]c1 ZINC000491439385 388294738 /nfs/dbraw/zinc/29/47/38/388294738.db2.gz JKPZACDMJBNMFC-MNOVXSKESA-N 1 2 234.303 0.935 20 30 BCEDLO C#CCn1ccc(C[N@@H+](CC)[C@H]2COC[C@H]2O)n1 ZINC000491483963 388297831 /nfs/dbraw/zinc/29/78/31/388297831.db2.gz GANGNYVOYMPXOF-QWHCGFSZSA-N 1 2 249.314 0.098 20 30 BCEDLO C#CCn1ccc(C[N@H+](CC)[C@H]2COC[C@H]2O)n1 ZINC000491483963 388297832 /nfs/dbraw/zinc/29/78/32/388297832.db2.gz GANGNYVOYMPXOF-QWHCGFSZSA-N 1 2 249.314 0.098 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CCCOCC=C ZINC000491494399 388298677 /nfs/dbraw/zinc/29/86/77/388298677.db2.gz CDUFXXXCNRTCDP-LBPRGKRZSA-N 1 2 209.289 0.913 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CCCOCC=C ZINC000491494399 388298678 /nfs/dbraw/zinc/29/86/78/388298678.db2.gz CDUFXXXCNRTCDP-LBPRGKRZSA-N 1 2 209.289 0.913 20 30 BCEDLO C#CCNC(=O)[C@@H]1CCn2cc[nH+]c2C1 ZINC000491554666 388303773 /nfs/dbraw/zinc/30/37/73/388303773.db2.gz LEMSTVDUHMHESP-SECBINFHSA-N 1 2 203.245 0.195 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CCOC[C@@H]1CCCO1 ZINC000491621046 388305331 /nfs/dbraw/zinc/30/53/31/388305331.db2.gz HVTPQBCFFLNRQA-OLZOCXBDSA-N 1 2 239.315 0.516 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CCOC[C@@H]1CCCO1 ZINC000491621046 388305332 /nfs/dbraw/zinc/30/53/32/388305332.db2.gz HVTPQBCFFLNRQA-OLZOCXBDSA-N 1 2 239.315 0.516 20 30 BCEDLO C#CC[N@@H+](Cc1cc(=O)n2[nH]ccc2n1)C1CC1 ZINC000491694804 388311838 /nfs/dbraw/zinc/31/18/38/388311838.db2.gz NGXYGGRLPGNONA-UHFFFAOYSA-N 1 2 242.282 0.620 20 30 BCEDLO C#CC[N@H+](Cc1cc(=O)n2[nH]ccc2n1)C1CC1 ZINC000491694804 388311839 /nfs/dbraw/zinc/31/18/39/388311839.db2.gz NGXYGGRLPGNONA-UHFFFAOYSA-N 1 2 242.282 0.620 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CCC(=O)N(C)CCC#N ZINC000491694389 388311902 /nfs/dbraw/zinc/31/19/02/388311902.db2.gz FLUDRBPCBCDVJU-LBPRGKRZSA-N 1 2 249.314 0.083 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CCC(=O)N(C)CCC#N ZINC000491694389 388311903 /nfs/dbraw/zinc/31/19/03/388311903.db2.gz FLUDRBPCBCDVJU-LBPRGKRZSA-N 1 2 249.314 0.083 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)Cn1cc([N+](=O)[O-])cn1 ZINC000491717466 388314176 /nfs/dbraw/zinc/31/41/76/388314176.db2.gz QTRPFEQSBFOTTM-MRVPVSSYSA-N 1 2 208.221 0.702 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)Cn1cc([N+](=O)[O-])cn1 ZINC000491717466 388314177 /nfs/dbraw/zinc/31/41/77/388314177.db2.gz QTRPFEQSBFOTTM-MRVPVSSYSA-N 1 2 208.221 0.702 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CCn1cc(C)cn1 ZINC000491716327 388314221 /nfs/dbraw/zinc/31/42/21/388314221.db2.gz SZDXZIOEOLNOEE-GFCCVEGCSA-N 1 2 219.288 0.526 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CCn1cc(C)cn1 ZINC000491716327 388314222 /nfs/dbraw/zinc/31/42/22/388314222.db2.gz SZDXZIOEOLNOEE-GFCCVEGCSA-N 1 2 219.288 0.526 20 30 BCEDLO C#C[C@H](CC)NC(=O)N[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000491731804 388315928 /nfs/dbraw/zinc/31/59/28/388315928.db2.gz JDSXCCNFJAXLGD-NXEZZACHSA-N 1 2 246.314 0.978 20 30 BCEDLO C#C[C@H](CC)NC(=O)N[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000491731804 388315929 /nfs/dbraw/zinc/31/59/29/388315929.db2.gz JDSXCCNFJAXLGD-NXEZZACHSA-N 1 2 246.314 0.978 20 30 BCEDLO C#CCN(C(=O)[C@@H](C)[NH+]1CCN(C)CC1)C1CC1 ZINC000491732388 388316009 /nfs/dbraw/zinc/31/60/09/388316009.db2.gz AAYWHOOZXSSXPC-GFCCVEGCSA-N 1 2 249.358 0.247 20 30 BCEDLO C#CC[N@@H+](CC(=O)NC[C@@H]1CCCO1)C1CC1 ZINC000491750890 388317827 /nfs/dbraw/zinc/31/78/27/388317827.db2.gz SWUHPKLKNWPRBL-LBPRGKRZSA-N 1 2 236.315 0.379 20 30 BCEDLO C#CC[N@H+](CC(=O)NC[C@@H]1CCCO1)C1CC1 ZINC000491750890 388317828 /nfs/dbraw/zinc/31/78/28/388317828.db2.gz SWUHPKLKNWPRBL-LBPRGKRZSA-N 1 2 236.315 0.379 20 30 BCEDLO C#C[C@@H]1COCCN1C(=O)Nc1cc[nH+]c(C)c1 ZINC000491753436 388318246 /nfs/dbraw/zinc/31/82/46/388318246.db2.gz ZDEPOVIWPREYEW-GFCCVEGCSA-N 1 2 245.282 0.678 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+](C)CC(C)(C)C#N ZINC000491772681 388319217 /nfs/dbraw/zinc/31/92/17/388319217.db2.gz ADUSYTUETWILIK-JTQLQIEISA-N 1 2 221.304 0.606 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+](C)CC(C)(C)C#N ZINC000491772681 388319218 /nfs/dbraw/zinc/31/92/18/388319218.db2.gz ADUSYTUETWILIK-JTQLQIEISA-N 1 2 221.304 0.606 20 30 BCEDLO C#C[C@H](CC)NC(=O)[C@@H]1CCn2cc[nH+]c2C1 ZINC000491780427 388320340 /nfs/dbraw/zinc/32/03/40/388320340.db2.gz DJBNYRICBSVJNR-GHMZBOCLSA-N 1 2 231.299 0.974 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CC[C@H]1CCOC1=O ZINC000491785427 388320911 /nfs/dbraw/zinc/32/09/11/388320911.db2.gz NJJCERKPAIDZDR-WDEREUQCSA-N 1 2 223.272 0.274 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CC[C@H]1CCOC1=O ZINC000491785427 388320912 /nfs/dbraw/zinc/32/09/12/388320912.db2.gz NJJCERKPAIDZDR-WDEREUQCSA-N 1 2 223.272 0.274 20 30 BCEDLO C#CCN(C)C(=O)[C@H](C)Cc1c[nH+]c[nH]1 ZINC000491802885 388321384 /nfs/dbraw/zinc/32/13/84/388321384.db2.gz HOIUBXOEXXYRCR-SECBINFHSA-N 1 2 205.261 0.680 20 30 BCEDLO C#CCN(C)C(=O)[C@H](C)Cc1c[nH]c[nH+]1 ZINC000491802885 388321385 /nfs/dbraw/zinc/32/13/85/388321385.db2.gz HOIUBXOEXXYRCR-SECBINFHSA-N 1 2 205.261 0.680 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)N[C@H]1CCn2cc[nH+]c2C1 ZINC000491814662 388323282 /nfs/dbraw/zinc/32/32/82/388323282.db2.gz KEMSBIVIBDNMNT-QWRGUYRKSA-N 1 2 246.314 0.861 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1C[C@@H](O)Cc1ccccc1 ZINC000491815543 388323382 /nfs/dbraw/zinc/32/33/82/388323382.db2.gz UXFMOWKYFJVHIG-GJZGRUSLSA-N 1 2 245.322 0.924 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1C[C@@H](O)Cc1ccccc1 ZINC000491815543 388323383 /nfs/dbraw/zinc/32/33/83/388323383.db2.gz UXFMOWKYFJVHIG-GJZGRUSLSA-N 1 2 245.322 0.924 20 30 BCEDLO C#CC[NH+]1CCN(CN2C[C@H](C)[C@@H](C)C2=O)CC1 ZINC000491816476 388323683 /nfs/dbraw/zinc/32/36/83/388323683.db2.gz HMZBTZDCEWKACM-QWHCGFSZSA-N 1 2 249.358 0.309 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)Cc1oncc1C(=O)OC ZINC000491072356 388267846 /nfs/dbraw/zinc/26/78/46/388267846.db2.gz RMQPSFXQPMIPIO-MRVPVSSYSA-N 1 2 222.244 0.915 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)Cc1oncc1C(=O)OC ZINC000491072356 388267847 /nfs/dbraw/zinc/26/78/47/388267847.db2.gz RMQPSFXQPMIPIO-MRVPVSSYSA-N 1 2 222.244 0.915 20 30 BCEDLO C#CC[NH+]1CCN(c2nnc(CC)n2C)CC1 ZINC000491102486 388269287 /nfs/dbraw/zinc/26/92/87/388269287.db2.gz MFZWOQPGWDFUAQ-UHFFFAOYSA-N 1 2 233.319 0.133 20 30 BCEDLO C#CCN(CC#CC)C(=O)C=Cc1c[nH]c[nH+]1 ZINC000491103443 388269622 /nfs/dbraw/zinc/26/96/22/388269622.db2.gz OZEHWOSLVZLPEQ-VOTSOKGWSA-N 1 2 227.267 0.908 20 30 BCEDLO N#Cc1ccc(C(=O)NCC[NH+]2CCC2)cc1O ZINC000442668054 388360081 /nfs/dbraw/zinc/36/00/81/388360081.db2.gz CEJTVGFIOLBDIK-UHFFFAOYSA-N 1 2 245.282 0.699 20 30 BCEDLO C=C[C@@H](O)C(=O)NCc1ccc(N(C)C)[nH+]c1 ZINC000646659527 388405037 /nfs/dbraw/zinc/40/50/37/388405037.db2.gz JOXSJQYYVBJADP-SNVBAGLBSA-N 1 2 235.287 0.311 20 30 BCEDLO Cc1noc(C)c1C[NH+]1CCN(CC#N)CC1 ZINC000057792966 388368724 /nfs/dbraw/zinc/36/87/24/388368724.db2.gz YYBTVHXCKURAKQ-UHFFFAOYSA-N 1 2 234.303 0.933 20 30 BCEDLO C=C[C@@H](O)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000646568244 388384497 /nfs/dbraw/zinc/38/44/97/388384497.db2.gz GXCNTNUIBYBVHM-LLVKDONJSA-N 1 2 247.298 0.277 20 30 BCEDLO C=C[C@H](O)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000646568248 388384730 /nfs/dbraw/zinc/38/47/30/388384730.db2.gz GXCNTNUIBYBVHM-NSHDSACASA-N 1 2 247.298 0.277 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)CCCS(C)(=O)=O ZINC000308163381 388432771 /nfs/dbraw/zinc/43/27/71/388432771.db2.gz WJEKNVYMWHTXJB-SECBINFHSA-N 1 2 203.307 0.375 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)CCCS(C)(=O)=O ZINC000308163381 388432772 /nfs/dbraw/zinc/43/27/72/388432772.db2.gz WJEKNVYMWHTXJB-SECBINFHSA-N 1 2 203.307 0.375 20 30 BCEDLO Cc1cc(C#N)nc(N2CC(n3cc[nH+]c3)C2)n1 ZINC000553113403 388586354 /nfs/dbraw/zinc/58/63/54/388586354.db2.gz YUZJQSJEWNGHSD-UHFFFAOYSA-N 1 2 240.270 0.915 20 30 BCEDLO C[C@H](C[NH+]1CCOCC1)Nc1ccc(C#N)nn1 ZINC000301942458 388617271 /nfs/dbraw/zinc/61/72/71/388617271.db2.gz VOAPNRDDNYBRSB-SNVBAGLBSA-N 1 2 247.302 0.481 20 30 BCEDLO COC(=O)N1CCC([C@H](C)[NH2+]CC#N)CC1 ZINC000186385433 388600117 /nfs/dbraw/zinc/60/01/17/388600117.db2.gz YRXSXNHKAICOMJ-VIFPVBQESA-N 1 2 225.292 0.966 20 30 BCEDLO C=CC[NH+]1CCN(S(=O)(=O)C2CC2)CC1 ZINC000528612369 388552535 /nfs/dbraw/zinc/55/25/35/388552535.db2.gz SAOJEPIJTJUBKH-UHFFFAOYSA-N 1 2 230.333 0.282 20 30 BCEDLO C=C(C)C[N@@H+]1CCO[C@@H](CNC(=O)NC)C1 ZINC000528625494 388553786 /nfs/dbraw/zinc/55/37/86/388553786.db2.gz NBTQFQITYOGUDZ-JTQLQIEISA-N 1 2 227.308 0.192 20 30 BCEDLO C=C(C)C[N@H+]1CCO[C@@H](CNC(=O)NC)C1 ZINC000528625494 388553789 /nfs/dbraw/zinc/55/37/89/388553789.db2.gz NBTQFQITYOGUDZ-JTQLQIEISA-N 1 2 227.308 0.192 20 30 BCEDLO CN(CC(C)(C)C#N)C(=O)Cn1cc[nH+]c1 ZINC000548791294 388562997 /nfs/dbraw/zinc/56/29/97/388562997.db2.gz RLIMFBGXAYGJHV-UHFFFAOYSA-N 1 2 220.276 0.891 20 30 BCEDLO C[C@@H](C#N)CN(C)C(=O)Cc1c[nH+]cn1C ZINC000521293282 388567815 /nfs/dbraw/zinc/56/78/15/388567815.db2.gz ZTJFZVZHHZFQQM-VIFPVBQESA-N 1 2 220.276 0.581 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)N(C)CC(F)(F)F ZINC000192220022 388677067 /nfs/dbraw/zinc/67/70/67/388677067.db2.gz LVVWFJKTULLRBL-UHFFFAOYSA-N 1 2 222.210 0.572 20 30 BCEDLO C#CC[N@H+](C)CC(=O)N(C)CC(F)(F)F ZINC000192220022 388677069 /nfs/dbraw/zinc/67/70/69/388677069.db2.gz LVVWFJKTULLRBL-UHFFFAOYSA-N 1 2 222.210 0.572 20 30 BCEDLO Cn1cc(C#N)cc1C(=O)Nc1cc[nH+]cc1O ZINC000358333870 388622247 /nfs/dbraw/zinc/62/22/47/388622247.db2.gz GAYLRVXVWSDOHX-UHFFFAOYSA-N 1 2 242.238 0.672 20 30 BCEDLO CN(Cc1[nH]cc[nH+]1)C(=O)c1cc(C#N)c[nH]1 ZINC000359209706 388629754 /nfs/dbraw/zinc/62/97/54/388629754.db2.gz LCZSIHKELQBBSM-UHFFFAOYSA-N 1 2 229.243 0.882 20 30 BCEDLO N#Cc1cc(F)ccc1C[N@@H+]1C[C@@H](O)[C@@H](O)C1 ZINC000093092758 388739257 /nfs/dbraw/zinc/73/92/57/388739257.db2.gz ALVMKJCNWIRXCB-TXEJJXNPSA-N 1 2 236.246 0.235 20 30 BCEDLO N#Cc1cc(F)ccc1C[N@H+]1C[C@@H](O)[C@@H](O)C1 ZINC000093092758 388739259 /nfs/dbraw/zinc/73/92/59/388739259.db2.gz ALVMKJCNWIRXCB-TXEJJXNPSA-N 1 2 236.246 0.235 20 30 BCEDLO C=CC[C@@H](CO)CNC(=O)Cn1cc[nH+]c1 ZINC000553053964 388746647 /nfs/dbraw/zinc/74/66/47/388746647.db2.gz CUMFKURGNCMCKF-SNVBAGLBSA-N 1 2 223.276 0.184 20 30 BCEDLO C=CCC[C@@H](O)C[N@@H+](C)CC(=O)OCC ZINC000124370196 388747362 /nfs/dbraw/zinc/74/73/62/388747362.db2.gz GAVVHTCAZYHARV-SNVBAGLBSA-N 1 2 215.293 0.808 20 30 BCEDLO C=CCC[C@@H](O)C[N@H+](C)CC(=O)OCC ZINC000124370196 388747364 /nfs/dbraw/zinc/74/73/64/388747364.db2.gz GAVVHTCAZYHARV-SNVBAGLBSA-N 1 2 215.293 0.808 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@H+]1CCO[C@](C)(CC)C1 ZINC000248922163 388699223 /nfs/dbraw/zinc/69/92/23/388699223.db2.gz LBCWVMDJEPBAJP-DGCLKSJQSA-N 1 2 238.331 0.625 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@@H+]1CCO[C@](C)(CC)C1 ZINC000248922163 388699227 /nfs/dbraw/zinc/69/92/27/388699227.db2.gz LBCWVMDJEPBAJP-DGCLKSJQSA-N 1 2 238.331 0.625 20 30 BCEDLO C=CCC[C@H](C)[NH2+][C@H](C(=O)OC)[C@H](C)O ZINC000249153089 388710362 /nfs/dbraw/zinc/71/03/62/388710362.db2.gz YCDZJDNFVKRORF-GUBZILKMSA-N 1 2 215.293 0.853 20 30 BCEDLO C=CCCO[C@H](C)C(=O)NCCn1cc[nH+]c1 ZINC000069324516 388833811 /nfs/dbraw/zinc/83/38/11/388833811.db2.gz SUBOIOATPCUSBC-LLVKDONJSA-N 1 2 237.303 0.981 20 30 BCEDLO C#C[C@H](C)[NH2+][C@H](C(N)=O)c1ccc(F)cc1 ZINC000184695860 533298092 /nfs/dbraw/zinc/29/80/92/533298092.db2.gz PYEJQUSGPTYQAV-KWQFWETISA-N 1 2 220.247 0.963 20 30 BCEDLO CO[C@@H]1C[N@H+](C[C@@H](C#N)CCC#N)C[C@@H]1OC ZINC000487970832 533476737 /nfs/dbraw/zinc/47/67/37/533476737.db2.gz IVAMFGVFNXYIPM-UTUOFQBUSA-N 1 2 237.303 0.776 20 30 BCEDLO CO[C@@H]1C[N@@H+](C[C@@H](C#N)CCC#N)C[C@@H]1OC ZINC000487970832 533476741 /nfs/dbraw/zinc/47/67/41/533476741.db2.gz IVAMFGVFNXYIPM-UTUOFQBUSA-N 1 2 237.303 0.776 20 30 BCEDLO CC#CC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000277349858 132306506 /nfs/dbraw/zinc/30/65/06/132306506.db2.gz FWBNJTWMKFSUEZ-UHFFFAOYSA-N 1 2 229.283 0.754 20 30 BCEDLO Cn1c[nH+]cc1CCC(=O)N(CC#N)C1CC1 ZINC000331636853 134001069 /nfs/dbraw/zinc/00/10/69/134001069.db2.gz IVCCNTBKRGIQOO-UHFFFAOYSA-N 1 2 232.287 0.867 20 30 BCEDLO Cn1[nH]c([C@H]2CCC[N@@H+]2CCCC#N)nc1=N ZINC000332376134 134004401 /nfs/dbraw/zinc/00/44/01/134004401.db2.gz FCOPAQJYBYFTTR-SECBINFHSA-N 1 2 234.307 0.668 20 30 BCEDLO Cc1cc(NC(=O)N[C@H]2[C@@H]3COC[C@@H]32)cc[nH+]1 ZINC000330349158 134005621 /nfs/dbraw/zinc/00/56/21/134005621.db2.gz JNBPFUYMYXCROC-URLYPYJESA-N 1 2 233.271 0.783 20 30 BCEDLO Cn1c[nH+]cc1CNC(=O)c1ccc(C#N)[nH]1 ZINC000336017373 134053366 /nfs/dbraw/zinc/05/33/66/134053366.db2.gz UMWVTBYNNBXMGO-UHFFFAOYSA-N 1 2 229.243 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135147993 /nfs/dbraw/zinc/14/79/93/135147993.db2.gz XPGUXYLHVNUJSX-VIFPVBQESA-N 1 2 247.302 0.602 20 30 BCEDLO C#CC[N@@H+](CC)Cc1ccnc(OC)n1 ZINC000294784328 135186739 /nfs/dbraw/zinc/18/67/39/135186739.db2.gz KGDYLXGUEIWRCD-UHFFFAOYSA-N 1 2 205.261 0.940 20 30 BCEDLO C#CC[N@H+](CC)Cc1ccnc(OC)n1 ZINC000294784328 135186740 /nfs/dbraw/zinc/18/67/40/135186740.db2.gz KGDYLXGUEIWRCD-UHFFFAOYSA-N 1 2 205.261 0.940 20 30 BCEDLO C=CCNC(=O)CSCC[NH+]1CCOCC1 ZINC000041365680 135219600 /nfs/dbraw/zinc/21/96/00/135219600.db2.gz QWMNCTQHHQXOCL-UHFFFAOYSA-N 1 2 244.360 0.354 20 30 BCEDLO C=CC[N@@H+](CCC(C)=O)[C@H]1CCS(=O)(=O)C1 ZINC000121167140 135223005 /nfs/dbraw/zinc/22/30/05/135223005.db2.gz UCZHWHQLMRHIJR-NSHDSACASA-N 1 2 245.344 0.641 20 30 BCEDLO C=CC[N@H+](CCC(C)=O)[C@H]1CCS(=O)(=O)C1 ZINC000121167140 135223006 /nfs/dbraw/zinc/22/30/06/135223006.db2.gz UCZHWHQLMRHIJR-NSHDSACASA-N 1 2 245.344 0.641 20 30 BCEDLO CC#CCN(C)C(=O)[C@@H](C)[NH+]1CCOCC1 ZINC000341082094 135234338 /nfs/dbraw/zinc/23/43/38/135234338.db2.gz LKCNRAIQBAVIIL-LLVKDONJSA-N 1 2 224.304 0.189 20 30 BCEDLO CCNC(=O)C[NH+]1CCC(C#N)(COC)CC1 ZINC000342003901 135245404 /nfs/dbraw/zinc/24/54/04/135245404.db2.gz XYUILVOFLCUGGF-UHFFFAOYSA-N 1 2 239.319 0.375 20 30 BCEDLO C#C[C@@H](NC(=O)Cn1cc[nH+]c1)C(C)C ZINC000282246156 135370649 /nfs/dbraw/zinc/37/06/49/135370649.db2.gz VPYVHYZFSMQBQP-SNVBAGLBSA-N 1 2 205.261 0.657 20 30 BCEDLO Cn1cc[nH+]c1CNC(=O)c1c[nH]c(C#N)c1 ZINC000346737540 135967545 /nfs/dbraw/zinc/96/75/45/135967545.db2.gz FOBKHFVXSRTISS-UHFFFAOYSA-N 1 2 229.243 0.550 20 30 BCEDLO C=CCNC(=O)[C@H](C)[NH2+][C@H](C)c1nc(C)no1 ZINC000348075007 136034258 /nfs/dbraw/zinc/03/42/58/136034258.db2.gz IIKAGHCWXABABD-JGVFFNPUSA-N 1 2 238.291 0.719 20 30 BCEDLO C=CCOCC(=O)NCc1c[nH+]ccc1OC ZINC000348274451 136059283 /nfs/dbraw/zinc/05/92/83/136059283.db2.gz BPHXRAKTLOGJTN-UHFFFAOYSA-N 1 2 236.271 0.909 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@H+](C)Cc1ccnn1C ZINC000348415900 136077611 /nfs/dbraw/zinc/07/76/11/136077611.db2.gz ZVMNKOZECCNLRK-SNVBAGLBSA-N 1 2 236.319 0.543 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@@H+](C)Cc1ccnn1C ZINC000348415900 136077612 /nfs/dbraw/zinc/07/76/12/136077612.db2.gz ZVMNKOZECCNLRK-SNVBAGLBSA-N 1 2 236.319 0.543 20 30 BCEDLO C[C@H](C#N)CNC(=O)[C@H]1CCc2c[nH+]cn2C1 ZINC000335547346 136097024 /nfs/dbraw/zinc/09/70/24/136097024.db2.gz FBUXPVFMOLMWRH-ZJUUUORDSA-N 1 2 232.287 0.721 20 30 BCEDLO CC#CCNC(=O)[C@H]1CCc2c[nH+]cn2C1 ZINC000335551692 136098164 /nfs/dbraw/zinc/09/81/64/136098164.db2.gz CQBFFMXIKMKUAG-JTQLQIEISA-N 1 2 217.272 0.585 20 30 BCEDLO CC#CCNC(=O)[C@@H]1CCc2c[nH+]cn2C1 ZINC000335551693 136098246 /nfs/dbraw/zinc/09/82/46/136098246.db2.gz CQBFFMXIKMKUAG-SNVBAGLBSA-N 1 2 217.272 0.585 20 30 BCEDLO Cn1nncc1C[NH+]1CCC(F)(C#N)CC1 ZINC000348710831 136116816 /nfs/dbraw/zinc/11/68/16/136116816.db2.gz DROOBYAONVYBNG-UHFFFAOYSA-N 1 2 223.255 0.643 20 30 BCEDLO CC(C)NC(=O)C[N@H+](C)Cc1ccc(C#N)cn1 ZINC000582659307 397767061 /nfs/dbraw/zinc/76/70/61/397767061.db2.gz WJHPYWFWFZYUMG-UHFFFAOYSA-N 1 2 246.314 0.910 20 30 BCEDLO CC(C)NC(=O)C[N@@H+](C)Cc1ccc(C#N)cn1 ZINC000582659307 397767067 /nfs/dbraw/zinc/76/70/67/397767067.db2.gz WJHPYWFWFZYUMG-UHFFFAOYSA-N 1 2 246.314 0.910 20 30 BCEDLO C=CCC[NH2+][C@](C)(COC)C(=O)OC ZINC000182604529 397826336 /nfs/dbraw/zinc/82/63/36/397826336.db2.gz YXYRIKBJOFILDF-SNVBAGLBSA-N 1 2 201.266 0.730 20 30 BCEDLO C#CC[N@H+](CC#CC)CC(=O)NC(=O)NCCC ZINC000490700828 398027640 /nfs/dbraw/zinc/02/76/40/398027640.db2.gz UTZSSSAOIMCGAA-UHFFFAOYSA-N 1 2 249.314 0.181 20 30 BCEDLO C#CC[N@@H+](CC#CC)CC(=O)NC(=O)NCCC ZINC000490700828 398027643 /nfs/dbraw/zinc/02/76/43/398027643.db2.gz UTZSSSAOIMCGAA-UHFFFAOYSA-N 1 2 249.314 0.181 20 30 BCEDLO Cn1c[nH+]cc1CC(=O)N1CC[C@@](C)(C#N)C1 ZINC000598416099 398031209 /nfs/dbraw/zinc/03/12/09/398031209.db2.gz ZZVNKTWSBHCMNR-LBPRGKRZSA-N 1 2 232.287 0.725 20 30 BCEDLO Cc1cc(C#N)nc(NCCn2cc[nH+]c2)n1 ZINC000231898225 397974264 /nfs/dbraw/zinc/97/42/64/397974264.db2.gz CSOIIQMTVFJBSQ-UHFFFAOYSA-N 1 2 228.259 0.965 20 30 BCEDLO C#CC[N@@H+](C)[C@H](C)C(=O)Nc1c(C)nn(C)c1C ZINC000491744842 398064307 /nfs/dbraw/zinc/06/43/07/398064307.db2.gz SQTIEAAZBHWKFP-LLVKDONJSA-N 1 2 248.330 0.929 20 30 BCEDLO C#CC[N@H+](C)[C@H](C)C(=O)Nc1c(C)nn(C)c1C ZINC000491744842 398064311 /nfs/dbraw/zinc/06/43/11/398064311.db2.gz SQTIEAAZBHWKFP-LLVKDONJSA-N 1 2 248.330 0.929 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1C[C@@H](O)CCOCC ZINC000491768523 398067767 /nfs/dbraw/zinc/06/77/67/398067767.db2.gz LJCXDSJTEBNYGZ-RYUDHWBXSA-N 1 2 227.304 0.108 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1C[C@@H](O)CCOCC ZINC000491768523 398067770 /nfs/dbraw/zinc/06/77/70/398067770.db2.gz LJCXDSJTEBNYGZ-RYUDHWBXSA-N 1 2 227.304 0.108 20 30 BCEDLO C[C@@H]1C[NH+](CCn2cnc(C#N)n2)C[C@@H](C)O1 ZINC000313794884 398108480 /nfs/dbraw/zinc/10/84/80/398108480.db2.gz KJDAKTIABAXOLZ-NXEZZACHSA-N 1 2 235.291 0.259 20 30 BCEDLO C=CCCCCNc1nc(C)[nH+]c(N)n1 ZINC000389734958 398130438 /nfs/dbraw/zinc/13/04/38/398130438.db2.gz UECSAPKFLHGWKA-UHFFFAOYSA-N 1 2 207.281 0.783 20 30 BCEDLO C=CCCCCNc1nc(N)nc(C)[nH+]1 ZINC000389734958 398130441 /nfs/dbraw/zinc/13/04/41/398130441.db2.gz UECSAPKFLHGWKA-UHFFFAOYSA-N 1 2 207.281 0.783 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)c2ccccn2)CC1 ZINC000076908036 322904173 /nfs/dbraw/zinc/90/41/73/322904173.db2.gz JRQSTEBBUDBBDK-UHFFFAOYSA-N 1 2 229.283 0.473 20 30 BCEDLO C#CCCNC(=O)N[C@@H](C)Cn1cc[nH+]c1 ZINC000265106855 166143838 /nfs/dbraw/zinc/14/38/38/166143838.db2.gz YJJBTKNVWXEFSE-JTQLQIEISA-N 1 2 220.276 0.594 20 30 BCEDLO C#CCN(C(=O)CCn1cc[nH+]c1)C1CC1 ZINC000274081267 166152344 /nfs/dbraw/zinc/15/23/44/166152344.db2.gz SCMHESRBQZHNIN-UHFFFAOYSA-N 1 2 217.272 0.897 20 30 BCEDLO C#CCC[N@@H+](C)Cc1ncnn1CC(F)F ZINC000278815070 166135472 /nfs/dbraw/zinc/13/54/72/166135472.db2.gz BUERIUJEYNXTAF-UHFFFAOYSA-N 1 2 228.246 0.998 20 30 BCEDLO C#CCC[N@H+](C)Cc1ncnn1CC(F)F ZINC000278815070 166135473 /nfs/dbraw/zinc/13/54/73/166135473.db2.gz BUERIUJEYNXTAF-UHFFFAOYSA-N 1 2 228.246 0.998 20 30 BCEDLO C=CC[N@H+](Cc1cnnn1C)[C@H](C)COC ZINC000661240049 410399095 /nfs/dbraw/zinc/39/90/95/410399095.db2.gz KWCBNTCQOBBRDQ-SNVBAGLBSA-N 1 2 224.308 0.838 20 30 BCEDLO C=CC[N@@H+](Cc1cnnn1C)[C@H](C)COC ZINC000661240049 410399099 /nfs/dbraw/zinc/39/90/99/410399099.db2.gz KWCBNTCQOBBRDQ-SNVBAGLBSA-N 1 2 224.308 0.838 20 30 BCEDLO C=CCC[C@@H](O)C[N@@H+](C)Cc1nnc[nH]1 ZINC000177546236 166296822 /nfs/dbraw/zinc/29/68/22/166296822.db2.gz KEZMVOOCWIKDNV-SECBINFHSA-N 1 2 210.281 0.564 20 30 BCEDLO C=CCC[C@@H](O)C[N@H+](C)Cc1nnc[nH]1 ZINC000177546236 166296827 /nfs/dbraw/zinc/29/68/27/166296827.db2.gz KEZMVOOCWIKDNV-SECBINFHSA-N 1 2 210.281 0.564 20 30 BCEDLO C=CCN(C)C(=O)NCC[NH+]1CCOCC1 ZINC000153648298 166316411 /nfs/dbraw/zinc/31/64/11/166316411.db2.gz JFBIVNFNDIMMEJ-UHFFFAOYSA-N 1 2 227.308 0.146 20 30 BCEDLO C=CC[N@@H+](C[C@H](O)CC)[C@H]1CCS(=O)(=O)C1 ZINC000305050175 166346151 /nfs/dbraw/zinc/34/61/51/166346151.db2.gz CDPFIUBXIMDXAO-WDEREUQCSA-N 1 2 247.360 0.432 20 30 BCEDLO C=CC[N@H+](C[C@H](O)CC)[C@H]1CCS(=O)(=O)C1 ZINC000305050175 166346152 /nfs/dbraw/zinc/34/61/52/166346152.db2.gz CDPFIUBXIMDXAO-WDEREUQCSA-N 1 2 247.360 0.432 20 30 BCEDLO C=CCNC(=O)[C@H](C)N(C)Cc1[nH+]ccn1C ZINC000272594018 166386718 /nfs/dbraw/zinc/38/67/18/166386718.db2.gz PXWWBFPNGOFCRD-JTQLQIEISA-N 1 2 236.319 0.543 20 30 BCEDLO N#Cc1csc(C[N@H+]2CC[C@@H](C(N)=O)C2)n1 ZINC000356060947 411162925 /nfs/dbraw/zinc/16/29/25/411162925.db2.gz SRDNSCDXFZGMPH-SSDOTTSWSA-N 1 2 236.300 0.322 20 30 BCEDLO N#Cc1csc(C[N@@H+]2CC[C@@H](C(N)=O)C2)n1 ZINC000356060947 411162928 /nfs/dbraw/zinc/16/29/28/411162928.db2.gz SRDNSCDXFZGMPH-SSDOTTSWSA-N 1 2 236.300 0.322 20 30 BCEDLO C=C[C@@H](CO)NC(=O)[C@@H]1CCCc2[nH+]c[nH]c21 ZINC000331124588 411163641 /nfs/dbraw/zinc/16/36/41/411163641.db2.gz CROIWIOOSXCPRN-DTWKUNHWSA-N 1 2 235.287 0.493 20 30 BCEDLO C=C[C@@H](CO)NC(=O)[C@@H]1CCCc2[nH]c[nH+]c21 ZINC000331124588 411163643 /nfs/dbraw/zinc/16/36/43/411163643.db2.gz CROIWIOOSXCPRN-DTWKUNHWSA-N 1 2 235.287 0.493 20 30 BCEDLO CC#CC[C@H](CO)Nc1nc[nH+]c(N)c1OC ZINC000656204511 411208330 /nfs/dbraw/zinc/20/83/30/411208330.db2.gz WVLGWWXQLSWOJQ-MRVPVSSYSA-N 1 2 236.275 0.254 20 30 BCEDLO CC#CC[C@H](CO)Nc1[nH+]cnc(N)c1OC ZINC000656204511 411208331 /nfs/dbraw/zinc/20/83/31/411208331.db2.gz WVLGWWXQLSWOJQ-MRVPVSSYSA-N 1 2 236.275 0.254 20 30 BCEDLO N#Cc1nc(N)n(CCCn2cc[nH+]c2)c1C#N ZINC000351698246 411167565 /nfs/dbraw/zinc/16/75/65/411167565.db2.gz UOPDUJUNVSDRBQ-UHFFFAOYSA-N 1 2 241.258 0.495 20 30 BCEDLO CC#CC[NH2+]Cc1cn(-c2ccn(C)n2)nn1 ZINC000656456222 411265254 /nfs/dbraw/zinc/26/52/54/411265254.db2.gz UVIDJUYDCVHDSR-UHFFFAOYSA-N 1 2 230.275 0.114 20 30 BCEDLO CC#CC[NH2+]Cc1cn(C[C@H]2CCOC2)nn1 ZINC000656449312 411256764 /nfs/dbraw/zinc/25/67/64/411256764.db2.gz DUIWKZUCBBNXDE-LLVKDONJSA-N 1 2 234.303 0.428 20 30 BCEDLO CC#CC[NH2+]Cc1cn(Cc2ccccn2)nn1 ZINC000656439560 411257136 /nfs/dbraw/zinc/25/71/36/411257136.db2.gz WQNOKMAYSSRQMX-UHFFFAOYSA-N 1 2 241.298 0.834 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1ncnn1C(C)(C)C ZINC000662168894 411373366 /nfs/dbraw/zinc/37/33/66/411373366.db2.gz YNLIOQRXLFUMAP-SECBINFHSA-N 1 2 224.308 0.670 20 30 BCEDLO C=C[C@H](CO)[NH2+][C@H](C)c1nnnn1C1CC1 ZINC000662168564 411372286 /nfs/dbraw/zinc/37/22/86/411372286.db2.gz KWRKKQHTPMUJMI-HTQZYQBOSA-N 1 2 223.280 0.206 20 30 BCEDLO C=C1CC[NH+]([C@H]2CS(=O)(=O)C[C@H]2OC)CC1 ZINC000659910835 411496000 /nfs/dbraw/zinc/49/60/00/411496000.db2.gz WZPMMYLVBJLROU-WDEREUQCSA-N 1 2 245.344 0.450 20 30 BCEDLO C=CC[C@@H](CO)[NH2+]Cc1nnn(C(C)(C)C)n1 ZINC000657437422 411510340 /nfs/dbraw/zinc/51/03/40/411510340.db2.gz ZFWHAIZSFRSADU-VIFPVBQESA-N 1 2 239.323 0.455 20 30 BCEDLO CCNC(=O)[C@@H](C)[NH2+]Cc1nc(C#N)cs1 ZINC000336779941 170088484 /nfs/dbraw/zinc/08/84/84/170088484.db2.gz PWSWQADOLFZWNG-SSDOTTSWSA-N 1 2 238.316 0.629 20 30 BCEDLO C=CCNC(=O)[C@@H](C)N(C)Cc1c[nH+]c[nH]1 ZINC000661085773 411695864 /nfs/dbraw/zinc/69/58/64/411695864.db2.gz PWCYEKVNUSBIGG-SECBINFHSA-N 1 2 222.292 0.532 20 30 BCEDLO C=CC[N@H+](Cc1nncn1C)[C@@H](C)COC ZINC000661241772 411742734 /nfs/dbraw/zinc/74/27/34/411742734.db2.gz GEPOKPPTHIFDCB-JTQLQIEISA-N 1 2 224.308 0.838 20 30 BCEDLO C=CC[N@@H+](Cc1nncn1C)[C@@H](C)COC ZINC000661241772 411742736 /nfs/dbraw/zinc/74/27/36/411742736.db2.gz GEPOKPPTHIFDCB-JTQLQIEISA-N 1 2 224.308 0.838 20 30 BCEDLO Cc1[nH]c(CNc2n[nH]cc2C#N)[nH+]c1C ZINC000563438662 411761374 /nfs/dbraw/zinc/76/13/74/411761374.db2.gz GWFYEGVASXUWDT-UHFFFAOYSA-N 1 2 216.248 1.233 20 30 BCEDLO Cc1nc(N(C)C)nc(N[C@@H]2CC[C@H](C#N)C2)[nH+]1 ZINC000425269690 411767482 /nfs/dbraw/zinc/76/74/82/411767482.db2.gz DAMKLEOKSCUBBM-VHSXEESVSA-N 1 2 246.318 1.350 20 30 BCEDLO Cc1nc(N[C@@H]2CC[C@H](C#N)C2)nc(N(C)C)[nH+]1 ZINC000425269690 411767485 /nfs/dbraw/zinc/76/74/85/411767485.db2.gz DAMKLEOKSCUBBM-VHSXEESVSA-N 1 2 246.318 1.350 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCO[C@](C)(C2CC2)C1 ZINC000661168346 411726238 /nfs/dbraw/zinc/72/62/38/411726238.db2.gz URGHGZOKHFZIHD-ZDUSSCGKSA-N 1 2 238.331 0.790 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCO[C@](C)(C2CC2)C1 ZINC000661168346 411726241 /nfs/dbraw/zinc/72/62/41/411726241.db2.gz URGHGZOKHFZIHD-ZDUSSCGKSA-N 1 2 238.331 0.790 20 30 BCEDLO C=C(C)[C@H](CO)[N@H+](C)Cc1nnc(C)o1 ZINC000661529588 411797066 /nfs/dbraw/zinc/79/70/66/411797066.db2.gz KFHOUBLHUKPKEG-VIFPVBQESA-N 1 2 211.265 0.747 20 30 BCEDLO C=C(C)[C@H](CO)[N@@H+](C)Cc1nnc(C)o1 ZINC000661529588 411797071 /nfs/dbraw/zinc/79/70/71/411797071.db2.gz KFHOUBLHUKPKEG-VIFPVBQESA-N 1 2 211.265 0.747 20 30 BCEDLO C=CCNC(=O)C[NH+]1C[C@@H](C)C(=O)[C@H](C)C1 ZINC000661551782 411801165 /nfs/dbraw/zinc/80/11/65/411801165.db2.gz IRRAFSJFJUCNCC-NXEZZACHSA-N 1 2 224.304 0.446 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1nc(C2CC2)nn1C ZINC000662168355 412015881 /nfs/dbraw/zinc/01/58/81/412015881.db2.gz CJJOLMKPNILIHS-SECBINFHSA-N 1 2 222.292 0.329 20 30 BCEDLO C=CC[C@@H](CO)CNc1cc(C)[nH+]cn1 ZINC000336733092 412139440 /nfs/dbraw/zinc/13/94/40/412139440.db2.gz MBBIEUPNRQQPHZ-SNVBAGLBSA-N 1 2 207.277 1.382 20 30 BCEDLO C=C[C@@](C)(O)C(=O)NCCCn1cc[nH+]c1 ZINC000665106822 412096138 /nfs/dbraw/zinc/09/61/38/412096138.db2.gz RTYBHXGEEBPWGI-LLVKDONJSA-N 1 2 223.276 0.326 20 30 BCEDLO C[C@H](CNc1cc(C#N)cnn1)Cn1cc[nH+]c1 ZINC000596080265 412207475 /nfs/dbraw/zinc/20/74/75/412207475.db2.gz FGMAOPAAVJYZTJ-SNVBAGLBSA-N 1 2 242.286 1.293 20 30 BCEDLO CC#CC[N@H+]1CCc2nnc(NC)cc2C1 ZINC000607729579 412147355 /nfs/dbraw/zinc/14/73/55/412147355.db2.gz UKZLGSAMYOGPHD-UHFFFAOYSA-N 1 2 216.288 0.900 20 30 BCEDLO CC#CC[N@@H+]1CCc2nnc(NC)cc2C1 ZINC000607729579 412147372 /nfs/dbraw/zinc/14/73/72/412147372.db2.gz UKZLGSAMYOGPHD-UHFFFAOYSA-N 1 2 216.288 0.900 20 30 BCEDLO N#Cc1c(NCc2[nH]cc[nH+]2)n[nH]c1C1CC1 ZINC000591416305 412249588 /nfs/dbraw/zinc/24/95/88/412249588.db2.gz UUXIMDYOLHAATO-UHFFFAOYSA-N 1 2 228.259 1.494 20 30 BCEDLO CNc1ccc(Nc2ncncc2C#N)c[nH+]1 ZINC000515505318 412310657 /nfs/dbraw/zinc/31/06/57/412310657.db2.gz SJYQSYQBEXSJBG-UHFFFAOYSA-N 1 2 226.243 0.950 20 30 BCEDLO Cc1cc(NC(=O)C[NH2+][C@@H]2CCC[C@H]2C#N)no1 ZINC000330845948 412354372 /nfs/dbraw/zinc/35/43/72/412354372.db2.gz OSDCUKHJKNPTTC-VHSXEESVSA-N 1 2 248.286 1.203 20 30 BCEDLO C[N@@H+]1CCO[C@H](CNc2ccc(C#N)cn2)C1 ZINC000072277247 173109001 /nfs/dbraw/zinc/10/90/01/173109001.db2.gz HRQHKISHQVZUCS-LLVKDONJSA-N 1 2 232.287 0.696 20 30 BCEDLO C[N@H+]1CCO[C@H](CNc2ccc(C#N)cn2)C1 ZINC000072277247 173109004 /nfs/dbraw/zinc/10/90/04/173109004.db2.gz HRQHKISHQVZUCS-LLVKDONJSA-N 1 2 232.287 0.696 20 30 BCEDLO CNC(=O)C[N@H+](C)Cc1ccc(OC)c(C#N)c1 ZINC000087833153 173270719 /nfs/dbraw/zinc/27/07/19/173270719.db2.gz DPTKANNKQGOVKB-UHFFFAOYSA-N 1 2 247.298 0.745 20 30 BCEDLO CNC(=O)C[N@@H+](C)Cc1ccc(OC)c(C#N)c1 ZINC000087833153 173270722 /nfs/dbraw/zinc/27/07/22/173270722.db2.gz DPTKANNKQGOVKB-UHFFFAOYSA-N 1 2 247.298 0.745 20 30 BCEDLO C[C@@H]1C(=O)NCC[N@H+]1Cc1cccc(C#N)c1 ZINC000075636951 176046543 /nfs/dbraw/zinc/04/65/43/176046543.db2.gz ZWKDIBGYZOXTLT-SNVBAGLBSA-N 1 2 229.283 0.879 20 30 BCEDLO C[C@@H]1C(=O)NCC[N@@H+]1Cc1cccc(C#N)c1 ZINC000075636951 176046544 /nfs/dbraw/zinc/04/65/44/176046544.db2.gz ZWKDIBGYZOXTLT-SNVBAGLBSA-N 1 2 229.283 0.879 20 30 BCEDLO C=C[C@@H](O)C(=O)NCCCCNc1cccc[nH+]1 ZINC000668298178 487632612 /nfs/dbraw/zinc/63/26/12/487632612.db2.gz PVSQPGGNELDIED-LLVKDONJSA-N 1 2 249.314 0.937 20 30 BCEDLO C[C@@H]1C[N@H+](CCn2ccnc2C#N)CCO1 ZINC000191568808 176296034 /nfs/dbraw/zinc/29/60/34/176296034.db2.gz XIGWVJQUXVKVFJ-SNVBAGLBSA-N 1 2 220.276 0.475 20 30 BCEDLO C[C@@H]1C[N@@H+](CCn2ccnc2C#N)CCO1 ZINC000191568808 176296035 /nfs/dbraw/zinc/29/60/35/176296035.db2.gz XIGWVJQUXVKVFJ-SNVBAGLBSA-N 1 2 220.276 0.475 20 30 BCEDLO N#CC1(CNC(=O)C=Cc2c[nH]c[nH+]2)CC1 ZINC000492858234 226068705 /nfs/dbraw/zinc/06/87/05/226068705.db2.gz FMKJCDCBQAWMJL-UPHRSURJSA-N 1 2 216.244 0.843 20 30 BCEDLO N#CCN1CCN(C(=O)C=Cc2c[nH]c[nH+]2)CC1 ZINC000493151969 226141121 /nfs/dbraw/zinc/14/11/21/226141121.db2.gz KPCWWVIRVVYFGD-UPHRSURJSA-N 1 2 245.286 0.091 20 30 BCEDLO C[C@@H]1CC(NC(=O)C=Cc2[nH]cc[nH+]2)=NO1 ZINC000493226609 226159839 /nfs/dbraw/zinc/15/98/39/226159839.db2.gz GMABPRCSWBHRAP-SKRYNEFJSA-N 1 2 220.232 0.661 20 30 BCEDLO C[C@H](C#N)C[N@H+](C)C[C@@H]1CN(C)C(=O)O1 ZINC000496238980 226299860 /nfs/dbraw/zinc/29/98/60/226299860.db2.gz WASGUEBBUXTSKT-RKDXNWHRSA-N 1 2 211.265 0.528 20 30 BCEDLO C[C@H](C#N)C[N@@H+](C)C[C@@H]1CN(C)C(=O)O1 ZINC000496238980 226299861 /nfs/dbraw/zinc/29/98/61/226299861.db2.gz WASGUEBBUXTSKT-RKDXNWHRSA-N 1 2 211.265 0.528 20 30 BCEDLO C=C(C)[C@H](CO)[N@@H+]1CCN(C2CC2)C(=O)C1 ZINC000669693909 487683904 /nfs/dbraw/zinc/68/39/04/487683904.db2.gz HZYISVVUWSCCAP-NSHDSACASA-N 1 2 224.304 0.230 20 30 BCEDLO C=C(C)[C@H](CO)[N@H+]1CCN(C2CC2)C(=O)C1 ZINC000669693909 487683910 /nfs/dbraw/zinc/68/39/10/487683910.db2.gz HZYISVVUWSCCAP-NSHDSACASA-N 1 2 224.304 0.230 20 30 BCEDLO C=C(C)[C@@H](CO)[N@@H+]1CC[C@@H](S(C)(=O)=O)C1 ZINC000669697841 487691338 /nfs/dbraw/zinc/69/13/38/487691338.db2.gz QOYXXRPVWKGVDM-NXEZZACHSA-N 1 2 233.333 0.042 20 30 BCEDLO C=C(C)[C@@H](CO)[N@H+]1CC[C@@H](S(C)(=O)=O)C1 ZINC000669697841 487691342 /nfs/dbraw/zinc/69/13/42/487691342.db2.gz QOYXXRPVWKGVDM-NXEZZACHSA-N 1 2 233.333 0.042 20 30 BCEDLO CCC#C[C@H](C)[N@@H+]1CC[C@H](S(C)(=O)=O)C1 ZINC000669697741 487692148 /nfs/dbraw/zinc/69/21/48/487692148.db2.gz QVXAJQLSMXSWSF-QWRGUYRKSA-N 1 2 229.345 0.907 20 30 BCEDLO CCC#C[C@H](C)[N@H+]1CC[C@H](S(C)(=O)=O)C1 ZINC000669697741 487692151 /nfs/dbraw/zinc/69/21/51/487692151.db2.gz QVXAJQLSMXSWSF-QWRGUYRKSA-N 1 2 229.345 0.907 20 30 BCEDLO CCC#C[C@@H](C)[N@H+]1CC(=O)N(C)[C@@H](C)C1 ZINC000669700110 487695956 /nfs/dbraw/zinc/69/59/56/487695956.db2.gz WRWCUOCFJBMZPR-MNOVXSKESA-N 1 2 208.305 0.951 20 30 BCEDLO CCC#C[C@@H](C)[N@@H+]1CC(=O)N(C)[C@@H](C)C1 ZINC000669700110 487695959 /nfs/dbraw/zinc/69/59/59/487695959.db2.gz WRWCUOCFJBMZPR-MNOVXSKESA-N 1 2 208.305 0.951 20 30 BCEDLO CNC(=O)CCNc1cc(C)[nH+]cc1C#N ZINC000399607052 262840724 /nfs/dbraw/zinc/84/07/24/262840724.db2.gz VHQQRWXUPKMFKV-UHFFFAOYSA-N 1 2 218.260 0.232 20 30 BCEDLO Cc1cc(N[C@H]2CC(=O)N(C)C2)c(C#N)c[nH+]1 ZINC000399377572 267301068 /nfs/dbraw/zinc/30/10/68/267301068.db2.gz MSZPLFQAUQGGSD-JTQLQIEISA-N 1 2 230.271 0.326 20 30 BCEDLO COCC#CC[N@@H+]1CCO[C@@]2(CCOC2)C1 ZINC000681099281 487722993 /nfs/dbraw/zinc/72/29/93/487722993.db2.gz VTSXBDDFXJZXIM-LBPRGKRZSA-N 1 2 225.288 0.128 20 30 BCEDLO COCC#CC[N@H+]1CCO[C@@]2(CCOC2)C1 ZINC000681099281 487723000 /nfs/dbraw/zinc/72/30/00/487723000.db2.gz VTSXBDDFXJZXIM-LBPRGKRZSA-N 1 2 225.288 0.128 20 30 BCEDLO C=C[C@H](O)C(=O)NCCCNc1cccc[nH+]1 ZINC000668895838 487725519 /nfs/dbraw/zinc/72/55/19/487725519.db2.gz NIXGZKNWVVUKSH-JTQLQIEISA-N 1 2 235.287 0.547 20 30 BCEDLO C#CCC[N@@H+]1CCO[C@H](C(=O)OCC)C1 ZINC000760842735 585399027 /nfs/dbraw/zinc/39/90/27/585399027.db2.gz AFNLJLXBAKMELU-JTQLQIEISA-N 1 2 211.261 0.274 20 30 BCEDLO C#CCC[N@H+]1CCO[C@H](C(=O)OCC)C1 ZINC000760842735 585399028 /nfs/dbraw/zinc/39/90/28/585399028.db2.gz AFNLJLXBAKMELU-JTQLQIEISA-N 1 2 211.261 0.274 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)CCS(=O)(=O)C(C)C ZINC000769962748 585567939 /nfs/dbraw/zinc/56/79/39/585567939.db2.gz JVFBARAAKNSQOX-JTQLQIEISA-N 1 2 217.334 0.763 20 30 BCEDLO C#C[C@H](C)[N@H+](C)CCS(=O)(=O)C(C)C ZINC000769962748 585567940 /nfs/dbraw/zinc/56/79/40/585567940.db2.gz JVFBARAAKNSQOX-JTQLQIEISA-N 1 2 217.334 0.763 20 30 BCEDLO C#CCOCC[NH2+][C@](C)(CC)C(=O)OC ZINC000851887182 588640457 /nfs/dbraw/zinc/64/04/57/588640457.db2.gz YBGNOHXKZOLJMI-LLVKDONJSA-N 1 2 213.277 0.568 20 30 BCEDLO Cn1c[nH+]c(CN2CCO[C@H](C#N)C2)c1 ZINC000595315771 487864392 /nfs/dbraw/zinc/86/43/92/487864392.db2.gz DAAATUYKVKBNAE-SNVBAGLBSA-N 1 2 206.249 0.144 20 30 BCEDLO CN(Cc1c[nH+]c[nH]1)C(=O)NCCCC#N ZINC000595579267 487872281 /nfs/dbraw/zinc/87/22/81/487872281.db2.gz GXMNYPDFGZOBAB-UHFFFAOYSA-N 1 2 221.264 0.855 20 30 BCEDLO CN(Cc1c[nH]c[nH+]1)C(=O)NCCCC#N ZINC000595579267 487872284 /nfs/dbraw/zinc/87/22/84/487872284.db2.gz GXMNYPDFGZOBAB-UHFFFAOYSA-N 1 2 221.264 0.855 20 30 BCEDLO C=C[C@H](O)C(=O)N1CCC[C@@H](n2cc[nH+]c2)C1 ZINC000668191572 487871953 /nfs/dbraw/zinc/87/19/53/487871953.db2.gz GBUKNGMEHMOLLR-MNOVXSKESA-N 1 2 235.287 0.594 20 30 BCEDLO COCC#CC[N@H+](C)[C@H](C)[C@H](C)S(C)(=O)=O ZINC000677133367 487894364 /nfs/dbraw/zinc/89/43/64/487894364.db2.gz SGCIQMIOHGZWNN-MNOVXSKESA-N 1 2 247.360 0.390 20 30 BCEDLO COCC#CC[N@@H+](C)[C@H](C)[C@H](C)S(C)(=O)=O ZINC000677133367 487894371 /nfs/dbraw/zinc/89/43/71/487894371.db2.gz SGCIQMIOHGZWNN-MNOVXSKESA-N 1 2 247.360 0.390 20 30 BCEDLO C=C[C@](C)(O)C(=O)NCCc1[nH]cc[nH+]1 ZINC000668536264 487899683 /nfs/dbraw/zinc/89/96/83/487899683.db2.gz QXUDGRLBSKQBLH-JTQLQIEISA-N 1 2 209.249 0.005 20 30 BCEDLO C=CCNC(=O)C[N@@H+](C)Cc1ccc(OC)nc1 ZINC000676721103 487905173 /nfs/dbraw/zinc/90/51/73/487905173.db2.gz HJIKLHAZTKDAFY-UHFFFAOYSA-N 1 2 249.314 0.824 20 30 BCEDLO C=CCNC(=O)C[N@H+](C)Cc1ccc(OC)nc1 ZINC000676721103 487905175 /nfs/dbraw/zinc/90/51/75/487905175.db2.gz HJIKLHAZTKDAFY-UHFFFAOYSA-N 1 2 249.314 0.824 20 30 BCEDLO C=C[C@@H](O)C(=O)Nc1ccc[nH+]c1N(C)C ZINC000667000882 487926111 /nfs/dbraw/zinc/92/61/11/487926111.db2.gz SDQPIQRSEHPIJL-SECBINFHSA-N 1 2 221.260 0.633 20 30 BCEDLO C=C[C@H](O)C(=O)NCC[NH+]1Cc2ccccc2C1 ZINC000667157830 487949879 /nfs/dbraw/zinc/94/98/79/487949879.db2.gz JJONCIPTSHZZMN-ZDUSSCGKSA-N 1 2 246.310 0.665 20 30 BCEDLO N#Cc1ccc(C[N@H+]2CCSC[C@H]2CO)nc1 ZINC000570813493 323071260 /nfs/dbraw/zinc/07/12/60/323071260.db2.gz PMLIPOIRRBUABO-GFCCVEGCSA-N 1 2 249.339 0.863 20 30 BCEDLO N#Cc1ccc(C[N@@H+]2CCSC[C@H]2CO)nc1 ZINC000570813493 323071261 /nfs/dbraw/zinc/07/12/61/323071261.db2.gz PMLIPOIRRBUABO-GFCCVEGCSA-N 1 2 249.339 0.863 20 30 BCEDLO CC[N@H+](CC(N)=O)Cc1ccccc1C#N ZINC000047925603 323081957 /nfs/dbraw/zinc/08/19/57/323081957.db2.gz QVGIMKZGZNSVKC-UHFFFAOYSA-N 1 2 217.272 0.865 20 30 BCEDLO CC[N@@H+](CC(N)=O)Cc1ccccc1C#N ZINC000047925603 323081958 /nfs/dbraw/zinc/08/19/58/323081958.db2.gz QVGIMKZGZNSVKC-UHFFFAOYSA-N 1 2 217.272 0.865 20 30 BCEDLO N#CCNC(=O)C[N@@H+]1CCC[C@@H]1c1ccccn1 ZINC000531201676 323085270 /nfs/dbraw/zinc/08/52/70/323085270.db2.gz SFUSHANYIFHOCG-GFCCVEGCSA-N 1 2 244.298 0.858 20 30 BCEDLO N#CCNC(=O)C[N@H+]1CCC[C@@H]1c1ccccn1 ZINC000531201676 323085271 /nfs/dbraw/zinc/08/52/71/323085271.db2.gz SFUSHANYIFHOCG-GFCCVEGCSA-N 1 2 244.298 0.858 20 30 BCEDLO CCC#C[C@H](C)[NH+]1CCN(C(C)=O)CC1 ZINC000677047110 487957399 /nfs/dbraw/zinc/95/73/99/487957399.db2.gz SIGJSOBCZPCGTB-NSHDSACASA-N 1 2 208.305 0.952 20 30 BCEDLO Cc1ocnc1C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000571049159 323105548 /nfs/dbraw/zinc/10/55/48/323105548.db2.gz DQXLYUXUOPYWJP-LLVKDONJSA-N 1 2 236.275 0.557 20 30 BCEDLO Cn1cc[nH+]c1CNC(=O)c1ccc(C#N)cn1 ZINC000111277231 323159105 /nfs/dbraw/zinc/15/91/05/323159105.db2.gz NBXMBIDPVAIRFX-UHFFFAOYSA-N 1 2 241.254 0.617 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)Nc1cc(C)nn1C ZINC000192238098 323178684 /nfs/dbraw/zinc/17/86/84/323178684.db2.gz CDYBYFDIYIHUMT-UHFFFAOYSA-N 1 2 220.276 0.232 20 30 BCEDLO C#CC[N@H+](C)CC(=O)Nc1cc(C)nn1C ZINC000192238098 323178685 /nfs/dbraw/zinc/17/86/85/323178685.db2.gz CDYBYFDIYIHUMT-UHFFFAOYSA-N 1 2 220.276 0.232 20 30 BCEDLO C#CC[NH2+][C@H](C(N)=O)c1ccc(C#N)cc1 ZINC000115595484 323197032 /nfs/dbraw/zinc/19/70/32/323197032.db2.gz WNFKTYPIHIKENL-NSHDSACASA-N 1 2 213.240 0.307 20 30 BCEDLO C#CCNC(=O)NCCc1cn2ccccc2[nH+]1 ZINC000045610604 323844367 /nfs/dbraw/zinc/84/43/67/323844367.db2.gz ZMBOVADGSKAYMZ-UHFFFAOYSA-N 1 2 242.282 0.809 20 30 BCEDLO Cn1nncc1CNc1cc(CC#N)cc[nH+]1 ZINC000545219914 325195431 /nfs/dbraw/zinc/19/54/31/325195431.db2.gz OAQXATLNFFSFCO-UHFFFAOYSA-N 1 2 228.259 0.888 20 30 BCEDLO C#CC[NH+](CC#C)CC(=O)NC(=O)NCCCC ZINC000076185907 325335127 /nfs/dbraw/zinc/33/51/27/325335127.db2.gz OSPZVKUVWUOVQJ-UHFFFAOYSA-N 1 2 249.314 0.181 20 30 BCEDLO C[C@@H](C#N)CNC(=O)N[C@H]1CCn2cc[nH+]c2C1 ZINC000548001739 325420202 /nfs/dbraw/zinc/42/02/02/325420202.db2.gz YDSFWOIKSUKJMO-UWVGGRQHSA-N 1 2 247.302 0.657 20 30 BCEDLO C[C@H](C(=O)NC1(C#N)CC1)[NH+]1CCSCC1 ZINC000553053281 325675468 /nfs/dbraw/zinc/67/54/68/325675468.db2.gz PDYNNPSDMBWJDW-SECBINFHSA-N 1 2 239.344 0.596 20 30 BCEDLO CN(Cc1[nH]cc[nH+]1)c1cc(C#N)ncn1 ZINC000565929751 325974908 /nfs/dbraw/zinc/97/49/08/325974908.db2.gz ZLVZGYSEZMPPKJ-UHFFFAOYSA-N 1 2 214.232 0.708 20 30 BCEDLO C[C@H](CC(=O)N1CC(O)(CC#N)C1)n1cc[nH+]c1 ZINC000566338086 326034801 /nfs/dbraw/zinc/03/48/01/326034801.db2.gz MFFVOVAADJAVQT-SNVBAGLBSA-N 1 2 248.286 0.321 20 30 BCEDLO C[C@@H](CC(=O)N1CCO[C@@H](C#N)C1)n1cc[nH+]c1 ZINC000567357812 326173685 /nfs/dbraw/zinc/17/36/85/326173685.db2.gz ZQDARIWGKQTTFS-QWRGUYRKSA-N 1 2 248.286 0.585 20 30 BCEDLO CC[C@H](CC#N)[NH2+]CC(=O)Nc1nncs1 ZINC000567364436 326175245 /nfs/dbraw/zinc/17/52/45/326175245.db2.gz JSTALDYFIGVDRD-SSDOTTSWSA-N 1 2 239.304 0.758 20 30 BCEDLO C=CC[C@H](CO)NC(=O)C[NH+]1CC(C)(C)C1 ZINC000569116443 326391169 /nfs/dbraw/zinc/39/11/69/326391169.db2.gz DXKCHIWGPTVXRQ-SNVBAGLBSA-N 1 2 226.320 0.381 20 30 BCEDLO C[C@H](C(=O)N(C)CCC#N)[N@H+](C)Cc1cn[nH]c1 ZINC000085826447 487972447 /nfs/dbraw/zinc/97/24/47/487972447.db2.gz UAFCPUIIWCYUSG-SNVBAGLBSA-N 1 2 249.318 0.602 20 30 BCEDLO C[C@H](C(=O)N(C)CCC#N)[N@@H+](C)Cc1cn[nH]c1 ZINC000085826447 487972448 /nfs/dbraw/zinc/97/24/48/487972448.db2.gz UAFCPUIIWCYUSG-SNVBAGLBSA-N 1 2 249.318 0.602 20 30 BCEDLO CC#CC[N@H+](C)CC(=O)Nc1cc(C)nn1C ZINC000293348612 488012492 /nfs/dbraw/zinc/01/24/92/488012492.db2.gz ZEBFOUQFZZXECJ-UHFFFAOYSA-N 1 2 234.303 0.622 20 30 BCEDLO CC#CC[N@@H+](C)CC(=O)Nc1cc(C)nn1C ZINC000293348612 488012495 /nfs/dbraw/zinc/01/24/95/488012495.db2.gz ZEBFOUQFZZXECJ-UHFFFAOYSA-N 1 2 234.303 0.622 20 30 BCEDLO CC#CC[N@H+](C)[C@@H](C)C(=O)Nc1ncccn1 ZINC000293244803 488012548 /nfs/dbraw/zinc/01/25/48/488012548.db2.gz SVXLWXMPJAZSPI-JTQLQIEISA-N 1 2 232.287 0.759 20 30 BCEDLO CC#CC[N@@H+](C)[C@@H](C)C(=O)Nc1ncccn1 ZINC000293244803 488012552 /nfs/dbraw/zinc/01/25/52/488012552.db2.gz SVXLWXMPJAZSPI-JTQLQIEISA-N 1 2 232.287 0.759 20 30 BCEDLO C=CCOCC[N@@H+]1CC(=O)N(C)[C@H](C)C1 ZINC000294081685 488020317 /nfs/dbraw/zinc/02/03/17/488020317.db2.gz LHZROMFJHCIRHR-SNVBAGLBSA-N 1 2 212.293 0.352 20 30 BCEDLO C=CCOCC[N@H+]1CC(=O)N(C)[C@H](C)C1 ZINC000294081685 488020321 /nfs/dbraw/zinc/02/03/21/488020321.db2.gz LHZROMFJHCIRHR-SNVBAGLBSA-N 1 2 212.293 0.352 20 30 BCEDLO C=C[C@H](O)C(=O)NCc1[nH+]ccn1CC(C)C ZINC000669147476 488030928 /nfs/dbraw/zinc/03/09/28/488030928.db2.gz YBKBYIJMVLYUFK-JTQLQIEISA-N 1 2 237.303 0.702 20 30 BCEDLO C=C[C@@](C)(O)C(=O)Nc1c[nH+]ccc1OC ZINC000667680073 488084431 /nfs/dbraw/zinc/08/44/31/488084431.db2.gz WSNSHDMVJFWCHL-LLVKDONJSA-N 1 2 222.244 0.966 20 30 BCEDLO C=CCCOCC(=O)NCc1c[nH+]c[nH]1 ZINC000673934386 487484100 /nfs/dbraw/zinc/48/41/00/487484100.db2.gz CGRZPIDVVIDRIO-UHFFFAOYSA-N 1 2 209.249 0.619 20 30 BCEDLO C=CCCOCC(=O)NCc1c[nH]c[nH+]1 ZINC000673934386 487484106 /nfs/dbraw/zinc/48/41/06/487484106.db2.gz CGRZPIDVVIDRIO-UHFFFAOYSA-N 1 2 209.249 0.619 20 30 BCEDLO C=CCCOCCNc1nc[nH+]c(N)c1OC ZINC000563427131 487494518 /nfs/dbraw/zinc/49/45/18/487494518.db2.gz KOGYWMNVVZXFDI-UHFFFAOYSA-N 1 2 238.291 1.072 20 30 BCEDLO C=CCCOCCNc1[nH+]cnc(N)c1OC ZINC000563427131 487494525 /nfs/dbraw/zinc/49/45/25/487494525.db2.gz KOGYWMNVVZXFDI-UHFFFAOYSA-N 1 2 238.291 1.072 20 30 BCEDLO COCC#CC[N@@H+]1CCC[C@@H](c2nnc(C)[nH]2)C1 ZINC000677820825 488137651 /nfs/dbraw/zinc/13/76/51/488137651.db2.gz YOFGJJSDHAICAD-GFCCVEGCSA-N 1 2 248.330 0.942 20 30 BCEDLO COCC#CC[N@H+]1CCC[C@@H](c2nnc(C)[nH]2)C1 ZINC000677820825 488137655 /nfs/dbraw/zinc/13/76/55/488137655.db2.gz YOFGJJSDHAICAD-GFCCVEGCSA-N 1 2 248.330 0.942 20 30 BCEDLO COCC#CC[N@@H+]1CCC[C@@H](c2nc(C)n[nH]2)C1 ZINC000677820825 488137659 /nfs/dbraw/zinc/13/76/59/488137659.db2.gz YOFGJJSDHAICAD-GFCCVEGCSA-N 1 2 248.330 0.942 20 30 BCEDLO COCC#CC[N@H+]1CCC[C@@H](c2nc(C)n[nH]2)C1 ZINC000677820825 488137664 /nfs/dbraw/zinc/13/76/64/488137664.db2.gz YOFGJJSDHAICAD-GFCCVEGCSA-N 1 2 248.330 0.942 20 30 BCEDLO COCC#CC[N@@H+]1CCC[C@@H](c2n[nH]c(C)n2)C1 ZINC000677820825 488137667 /nfs/dbraw/zinc/13/76/67/488137667.db2.gz YOFGJJSDHAICAD-GFCCVEGCSA-N 1 2 248.330 0.942 20 30 BCEDLO COCC#CC[N@H+]1CCC[C@@H](c2n[nH]c(C)n2)C1 ZINC000677820825 488137671 /nfs/dbraw/zinc/13/76/71/488137671.db2.gz YOFGJJSDHAICAD-GFCCVEGCSA-N 1 2 248.330 0.942 20 30 BCEDLO C=CCCC(=O)NC[C@H]1CN2CC[N@@H+]1CCC2 ZINC000670406917 488147938 /nfs/dbraw/zinc/14/79/38/488147938.db2.gz GNUZFRIOVJCNEN-LBPRGKRZSA-N 1 2 237.347 0.459 20 30 BCEDLO C=CCCC(=O)NC[C@H]1CN2CC[N@H+]1CCC2 ZINC000670406917 488147944 /nfs/dbraw/zinc/14/79/44/488147944.db2.gz GNUZFRIOVJCNEN-LBPRGKRZSA-N 1 2 237.347 0.459 20 30 BCEDLO C=C[C@](C)(O)CC(=O)N[C@@H]1CCc2c[nH+]cn2C1 ZINC000672150463 488172853 /nfs/dbraw/zinc/17/28/53/488172853.db2.gz BFAYKCBYKQXHEQ-MFKMUULPSA-N 1 2 249.314 0.641 20 30 BCEDLO C=C(C)[C@@H](CO)[N@@H+](C)Cc1nncn1C ZINC000672574612 488260419 /nfs/dbraw/zinc/26/04/19/488260419.db2.gz RHSDVNVNRCGQCO-SECBINFHSA-N 1 2 210.281 0.184 20 30 BCEDLO CCC#C[C@@H](C)[N@@H+]1CCN2C(=O)NC(=O)[C@H]2C1 ZINC000679319762 488334555 /nfs/dbraw/zinc/33/45/55/488334555.db2.gz DCUCSQSMMAEWGU-NXEZZACHSA-N 1 2 235.287 0.024 20 30 BCEDLO CCC#C[C@@H](C)[N@H+]1CCN2C(=O)NC(=O)[C@H]2C1 ZINC000679319762 488334558 /nfs/dbraw/zinc/33/45/58/488334558.db2.gz DCUCSQSMMAEWGU-NXEZZACHSA-N 1 2 235.287 0.024 20 30 BCEDLO COCC#CCN1CCN(C)c2[nH+]cccc21 ZINC000679151797 488313885 /nfs/dbraw/zinc/31/38/85/488313885.db2.gz NUKVNAQVFJRJFP-UHFFFAOYSA-N 1 2 231.299 0.988 20 30 BCEDLO C=CCC[NH+]1CCN(S(=O)(=O)C2CC2)CC1 ZINC000684920352 488352939 /nfs/dbraw/zinc/35/29/39/488352939.db2.gz JINBHIXDFKRWMY-UHFFFAOYSA-N 1 2 244.360 0.672 20 30 BCEDLO C=CCNC(=O)N1CCn2cc(C)[nH+]c2C1 ZINC000679843587 488368125 /nfs/dbraw/zinc/36/81/25/488368125.db2.gz UYVZHRDXLSVVMX-UHFFFAOYSA-N 1 2 220.276 0.903 20 30 BCEDLO C=C(C)[C@@H](CO)[N@H+]1CCO[C@@H](CC(=O)OC)C1 ZINC000611140372 490197345 /nfs/dbraw/zinc/19/73/45/490197345.db2.gz XKPJFDSAMPMCJN-WDEREUQCSA-N 1 2 243.303 0.187 20 30 BCEDLO C=C(C)[C@@H](CO)[N@@H+]1CCO[C@@H](CC(=O)OC)C1 ZINC000611140372 490197350 /nfs/dbraw/zinc/19/73/50/490197350.db2.gz XKPJFDSAMPMCJN-WDEREUQCSA-N 1 2 243.303 0.187 20 30 BCEDLO C#CC[N@@H+](C)[C@@H]1CCCN(c2ccn(C)n2)C1=O ZINC000192238573 491121030 /nfs/dbraw/zinc/12/10/30/491121030.db2.gz ZSAWRBXMRZEDTM-LLVKDONJSA-N 1 2 246.314 0.481 20 30 BCEDLO C#CC[N@H+](C)[C@@H]1CCCN(c2ccn(C)n2)C1=O ZINC000192238573 491121031 /nfs/dbraw/zinc/12/10/31/491121031.db2.gz ZSAWRBXMRZEDTM-LLVKDONJSA-N 1 2 246.314 0.481 20 30 BCEDLO N#Cc1cc(C[N@@H+]2C[C@@H](O)[C@@H](O)C2)cs1 ZINC000892065718 582783581 /nfs/dbraw/zinc/78/35/81/582783581.db2.gz PZDNJRVMPAYYGC-AOOOYVTPSA-N 1 2 224.285 0.157 20 30 BCEDLO N#Cc1cc(C[N@H+]2C[C@@H](O)[C@@H](O)C2)cs1 ZINC000892065718 582783582 /nfs/dbraw/zinc/78/35/82/582783582.db2.gz PZDNJRVMPAYYGC-AOOOYVTPSA-N 1 2 224.285 0.157 20 30 BCEDLO C=C(CC)C[NH+]1CCN(S(=O)(=O)CC)CC1 ZINC000358511317 534390160 /nfs/dbraw/zinc/39/01/60/534390160.db2.gz QWSUCNBNOASMMK-UHFFFAOYSA-N 1 2 246.376 0.920 20 30 BCEDLO C=CC1CC[NH+](Cc2nnnn2C)CC1 ZINC000348189334 534529045 /nfs/dbraw/zinc/52/90/45/534529045.db2.gz QMYNGKRWRPDXBJ-UHFFFAOYSA-N 1 2 207.281 0.608 20 30 BCEDLO N#CCC[N@H+]1CC[C@@H]2NC(=O)OC[C@H]2C1 ZINC000493710355 534647978 /nfs/dbraw/zinc/64/79/78/534647978.db2.gz LRUBVQOPCLHDNV-BDAKNGLRSA-N 1 2 209.249 0.330 20 30 BCEDLO N#CCC[N@@H+]1CC[C@@H]2NC(=O)OC[C@H]2C1 ZINC000493710355 534647984 /nfs/dbraw/zinc/64/79/84/534647984.db2.gz LRUBVQOPCLHDNV-BDAKNGLRSA-N 1 2 209.249 0.330 20 30 BCEDLO C=CCCCN(C)C(=O)[C@H]1COCC[N@@H+]1C ZINC000345128479 534704226 /nfs/dbraw/zinc/70/42/26/534704226.db2.gz JIBLJLBMDGBTRE-LLVKDONJSA-N 1 2 226.320 0.742 20 30 BCEDLO C=CCCCN(C)C(=O)[C@H]1COCC[N@H+]1C ZINC000345128479 534704235 /nfs/dbraw/zinc/70/42/35/534704235.db2.gz JIBLJLBMDGBTRE-LLVKDONJSA-N 1 2 226.320 0.742 20 30 BCEDLO C=CCN(CC)C(=O)[C@@H]1COCC[N@@H+]1CC ZINC000371424745 534821111 /nfs/dbraw/zinc/82/11/11/534821111.db2.gz PKVSLXULXKJBND-NSHDSACASA-N 1 2 226.320 0.742 20 30 BCEDLO C=CCN(CC)C(=O)[C@@H]1COCC[N@H+]1CC ZINC000371424745 534821112 /nfs/dbraw/zinc/82/11/12/534821112.db2.gz PKVSLXULXKJBND-NSHDSACASA-N 1 2 226.320 0.742 20 30 BCEDLO C=CCNC(=O)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000173764840 534860139 /nfs/dbraw/zinc/86/01/39/534860139.db2.gz JSNNQTAZWIFYEH-NSHDSACASA-N 1 2 239.319 0.289 20 30 BCEDLO C=CCNC(=O)[C@@H](c1c[nH+]cn1C)N(C)C ZINC000280839378 534862933 /nfs/dbraw/zinc/86/29/33/534862933.db2.gz VEYHAZQMHQIHDM-SNVBAGLBSA-N 1 2 222.292 0.325 20 30 BCEDLO C=CCOCC(=O)NCCCn1cc[nH+]c1 ZINC000355506290 534869536 /nfs/dbraw/zinc/86/95/36/534869536.db2.gz LSWPHELKBZDZFC-UHFFFAOYSA-N 1 2 223.276 0.592 20 30 BCEDLO C=CCOCCC[NH2+][C@@]1(C(=O)OC)CCOC1 ZINC000348024802 534875411 /nfs/dbraw/zinc/87/54/11/534875411.db2.gz ARGVAJMNEMAIMD-LBPRGKRZSA-N 1 2 243.303 0.501 20 30 BCEDLO CC#CCN(C)C(=O)C=Cc1c[nH]c[nH+]1 ZINC000492992250 526342759 /nfs/dbraw/zinc/34/27/59/526342759.db2.gz HXVDFYZKXOHJBE-WAYWQWQTSA-N 1 2 203.245 0.905 20 30 BCEDLO C[N@@H+]1CCO[C@H](CNC(=O)C[C@H]2CCOC2)C1 ZINC000329772919 536442043 /nfs/dbraw/zinc/44/20/43/536442043.db2.gz HUUTVXTYAIYXLT-GHMZBOCLSA-N 1 2 242.319 0.700 20 30 BCEDLO C[N@H+]1CCO[C@H](CNC(=O)C[C@H]2CCOC2)C1 ZINC000329772919 536442046 /nfs/dbraw/zinc/44/20/46/536442046.db2.gz HUUTVXTYAIYXLT-GHMZBOCLSA-N 1 2 242.319 0.700 20 30 BCEDLO C#CC[N@H+]1CCCC[C@H](S(C)(=O)=O)C1 ZINC000491773021 526935815 /nfs/dbraw/zinc/93/58/15/526935815.db2.gz RGJGLURESKQHPC-JTQLQIEISA-N 1 2 215.318 0.519 20 30 BCEDLO C#CC[N@@H+]1CCCC[C@H](S(C)(=O)=O)C1 ZINC000491773021 526935820 /nfs/dbraw/zinc/93/58/20/526935820.db2.gz RGJGLURESKQHPC-JTQLQIEISA-N 1 2 215.318 0.519 20 30 BCEDLO C#CC[N@H+]1CCC[C@@H](S(C)(=O)=O)C1 ZINC000306706060 526936409 /nfs/dbraw/zinc/93/64/09/526936409.db2.gz LHDLCJSKIPCOCG-SECBINFHSA-N 1 2 201.291 0.129 20 30 BCEDLO C#CC[N@@H+]1CCC[C@@H](S(C)(=O)=O)C1 ZINC000306706060 526936411 /nfs/dbraw/zinc/93/64/11/526936411.db2.gz LHDLCJSKIPCOCG-SECBINFHSA-N 1 2 201.291 0.129 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)N2CC[C@@H](C)C2)CC1 ZINC000491046589 526952724 /nfs/dbraw/zinc/95/27/24/526952724.db2.gz QRTSBUJBJMMSCK-GFCCVEGCSA-N 1 2 235.331 0.699 20 30 BCEDLO C#CC[C@@H](C)NC(=O)/C=C/c1[nH]cc[nH+]1 ZINC000493551411 527152808 /nfs/dbraw/zinc/15/28/08/527152808.db2.gz ITORTMKDDMDDAQ-VUHVRTRXSA-N 1 2 203.245 0.951 20 30 BCEDLO C=CC[C@H](CO)CNC(=O)C=Cc1c[nH]c[nH+]1 ZINC000492813673 527165941 /nfs/dbraw/zinc/16/59/41/527165941.db2.gz QGNJGYVIPIRCOH-LWTINBJPSA-N 1 2 235.287 0.724 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)N[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000491644780 527205469 /nfs/dbraw/zinc/20/54/69/527205469.db2.gz LNXSKXVOBIDPOX-ZJUUUORDSA-N 1 2 246.314 0.930 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)N[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000491644780 527205471 /nfs/dbraw/zinc/20/54/71/527205471.db2.gz LNXSKXVOBIDPOX-ZJUUUORDSA-N 1 2 246.314 0.930 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)[C@@H]1CCc2c[nH+]cn2C1 ZINC000491486972 527207170 /nfs/dbraw/zinc/20/71/70/527207170.db2.gz ZPENERYUPXJAGF-GHMZBOCLSA-N 1 2 231.299 0.926 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)[C@@H]1CCc2c[nH+]cn2C1 ZINC000491486975 527327039 /nfs/dbraw/zinc/32/70/39/527327039.db2.gz ZPENERYUPXJAGF-WDEREUQCSA-N 1 2 231.299 0.926 20 30 BCEDLO C#C[C@H](CC)NC(=O)CCc1c[nH+]c[nH]1 ZINC000490711971 527348465 /nfs/dbraw/zinc/34/84/65/527348465.db2.gz BVQQXJTTYFLSIA-SECBINFHSA-N 1 2 205.261 0.870 20 30 BCEDLO C#C[C@H](CC)NC(=O)CCc1c[nH]c[nH+]1 ZINC000490711971 527348468 /nfs/dbraw/zinc/34/84/68/527348468.db2.gz BVQQXJTTYFLSIA-SECBINFHSA-N 1 2 205.261 0.870 20 30 BCEDLO C#C[C@H](CC)NC(=O)Cc1c[nH+]cn1C ZINC000491542666 527350815 /nfs/dbraw/zinc/35/08/15/527350815.db2.gz BPJDOBUIKAOFJL-SECBINFHSA-N 1 2 205.261 0.491 20 30 BCEDLO C=CC[N@@H+](C)Cc1c([N+](=O)[O-])ncn1C ZINC000494628079 527573924 /nfs/dbraw/zinc/57/39/24/527573924.db2.gz ATCYKIMZZCKIGT-UHFFFAOYSA-N 1 2 210.237 0.946 20 30 BCEDLO C=CC[N@H+](C)Cc1c([N+](=O)[O-])ncn1C ZINC000494628079 527573930 /nfs/dbraw/zinc/57/39/30/527573930.db2.gz ATCYKIMZZCKIGT-UHFFFAOYSA-N 1 2 210.237 0.946 20 30 BCEDLO CCCCc1nc(CO[NH+]=C(N)CCO)no1 ZINC000136065887 535105799 /nfs/dbraw/zinc/10/57/99/535105799.db2.gz QABDMBTXGKJDBZ-UHFFFAOYSA-N 1 2 242.279 0.583 20 30 BCEDLO CC[C@@H](C(=O)OC)[NH+]1CCN(CCC#N)CC1 ZINC000340755489 535447366 /nfs/dbraw/zinc/44/73/66/535447366.db2.gz IOLSXRDCGUQKTA-NSHDSACASA-N 1 2 239.319 0.469 20 30 BCEDLO COC(=O)[C@@]12CCC[C@@H]1C[N@H+](CC#N)C2 ZINC000374709308 536582883 /nfs/dbraw/zinc/58/28/83/536582883.db2.gz HRGPXLIJQVBUMJ-MWLCHTKSSA-N 1 2 208.261 0.785 20 30 BCEDLO COC(=O)[C@@]12CCC[C@@H]1C[N@@H+](CC#N)C2 ZINC000374709308 536582893 /nfs/dbraw/zinc/58/28/93/536582893.db2.gz HRGPXLIJQVBUMJ-MWLCHTKSSA-N 1 2 208.261 0.785 20 30 BCEDLO Cn1c[nH+]c(CNC(=O)NCCCC#N)c1 ZINC000894130354 583313131 /nfs/dbraw/zinc/31/31/31/583313131.db2.gz FLJSKXLTTXONQF-UHFFFAOYSA-N 1 2 221.264 0.523 20 30 BCEDLO C#C[C@@H]([NH2+][C@H](CC)C(=O)OC)C1CCOCC1 ZINC000853076775 588718732 /nfs/dbraw/zinc/71/87/32/588718732.db2.gz FBLYBDRXGWIVSO-VXGBXAGGSA-N 1 2 239.315 0.956 20 30 BCEDLO C[C@H](CO)NN=Cc1c[nH+]c2n1CCC2 ZINC000853314994 588732073 /nfs/dbraw/zinc/73/20/73/588732073.db2.gz QPWZRHPAYXTDKV-MRVPVSSYSA-N 1 2 208.265 0.134 20 30 BCEDLO Cc1[nH+]cc(C=NN[C@H]2CCOC2)n1C ZINC000853340592 588735116 /nfs/dbraw/zinc/73/51/16/588735116.db2.gz CBJPTVHSARGHPU-VIFPVBQESA-N 1 2 208.265 0.441 20 30 BCEDLO CC[C@H](O)CNN=Cc1c[nH+]c2n1CCC2 ZINC000853346638 588736000 /nfs/dbraw/zinc/73/60/00/588736000.db2.gz HURZNOVJIUJZSQ-JTQLQIEISA-N 1 2 222.292 0.524 20 30 BCEDLO Cc1[nH+]cc(C=NN(C)C[C@@H](C)O)n1C ZINC000853357315 588737717 /nfs/dbraw/zinc/73/77/17/588737717.db2.gz RRAOEBPATZNRHW-MRVPVSSYSA-N 1 2 210.281 0.375 20 30 BCEDLO Cc1ncc(C=NNCCCn2cc[nH+]c2)n1C ZINC000853371660 588738791 /nfs/dbraw/zinc/73/87/91/588738791.db2.gz ANMRLLMKTBSELN-UHFFFAOYSA-N 1 2 246.318 0.939 20 30 BCEDLO C=CCCNC(=O)NCC[N@@H+]1CCO[C@@H](C)C1 ZINC000853606374 588750381 /nfs/dbraw/zinc/75/03/81/588750381.db2.gz PZQRGCROKAJNSQ-NSHDSACASA-N 1 2 241.335 0.582 20 30 BCEDLO C=CCCNC(=O)NCC[N@H+]1CCO[C@@H](C)C1 ZINC000853606374 588750382 /nfs/dbraw/zinc/75/03/82/588750382.db2.gz PZQRGCROKAJNSQ-NSHDSACASA-N 1 2 241.335 0.582 20 30 BCEDLO C=CCONC(=O)N[C@@H](C)c1[nH+]ccn1C ZINC000854117776 588775134 /nfs/dbraw/zinc/77/51/34/588775134.db2.gz IVSPBQMVEWIWJY-QMMMGPOBSA-N 1 2 224.264 0.898 20 30 BCEDLO C=C[C@@](C)(O)C(=O)N[C@@H]1CCn2cc[nH+]c21 ZINC000854686646 588801347 /nfs/dbraw/zinc/80/13/47/588801347.db2.gz WMEGOVHEXRWTKR-LDYMZIIASA-N 1 2 221.260 0.381 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)C(C)(C)C#N)CC1 ZINC000112920971 588820677 /nfs/dbraw/zinc/82/06/77/588820677.db2.gz XAXZMXZQRXPBAW-UHFFFAOYSA-N 1 2 219.288 0.314 20 30 BCEDLO C#C[C@@H]1CCCN(C(=O)Cc2[nH]cc[nH+]2)C1 ZINC000855048700 588821733 /nfs/dbraw/zinc/82/17/33/588821733.db2.gz YDAJVWIYDKIKOG-SNVBAGLBSA-N 1 2 217.272 0.824 20 30 BCEDLO CN(C)c1ncc(C=[NH+]Nc2ncn[nH]2)n1C ZINC000811650079 582480408 /nfs/dbraw/zinc/48/04/08/582480408.db2.gz KCCBEZTWHXXOFJ-UHFFFAOYSA-N 1 2 234.267 0.050 20 30 BCEDLO C#C[C@H]1CCCCN1C(=O)Cc1[nH]cc[nH+]1 ZINC000890656172 582494972 /nfs/dbraw/zinc/49/49/72/582494972.db2.gz USDISUYGHJYHMM-JTQLQIEISA-N 1 2 217.272 0.967 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)COC1CC1 ZINC000890884884 582586479 /nfs/dbraw/zinc/58/64/79/582586479.db2.gz AGAZUGJGXXRPPT-LLVKDONJSA-N 1 2 225.292 0.125 20 30 BCEDLO C#Cc1cncc(C(=O)NCc2[nH+]ccn2C)c1 ZINC000806788627 582595118 /nfs/dbraw/zinc/59/51/18/582595118.db2.gz WPRHZMJGVRTDGL-UHFFFAOYSA-N 1 2 240.266 0.726 20 30 BCEDLO C#CCSCC(=O)NCCc1cn(C)c[nH+]1 ZINC000891513470 582693913 /nfs/dbraw/zinc/69/39/13/582693913.db2.gz CJYNWWOHRTWXJY-UHFFFAOYSA-N 1 2 237.328 0.445 20 30 BCEDLO C#CC[NH+](CC#C)CCN1C[C@@H](C)O[C@H](C)C1 ZINC000851793438 582967736 /nfs/dbraw/zinc/96/77/36/582967736.db2.gz CWKDTVMFXQNNSZ-ZIAGYGMSSA-N 1 2 234.343 0.664 20 30 BCEDLO CON=CC(=O)N[C@@H](C)c1[nH+]ccn1C ZINC000856279500 588866858 /nfs/dbraw/zinc/86/68/58/588866858.db2.gz FGPRLFRSFLGXSZ-ZETCQYMHSA-N 1 2 210.237 0.230 20 30 BCEDLO C#CCO[C@H](C)C(=O)N[C@@H](C)c1[nH+]ccn1C ZINC000856282666 588867191 /nfs/dbraw/zinc/86/71/91/588867191.db2.gz YJGIMPIQWYLBOR-VHSXEESVSA-N 1 2 235.287 0.636 20 30 BCEDLO C#CC[N@@H+](CC(=O)Nc1cnccn1)C1CC1 ZINC000851938332 582982137 /nfs/dbraw/zinc/98/21/37/582982137.db2.gz OCWKGSKWBDRSDF-UHFFFAOYSA-N 1 2 230.271 0.513 20 30 BCEDLO C#CC[N@H+](CC(=O)Nc1cnccn1)C1CC1 ZINC000851938332 582982138 /nfs/dbraw/zinc/98/21/38/582982138.db2.gz OCWKGSKWBDRSDF-UHFFFAOYSA-N 1 2 230.271 0.513 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CC[C@H]1COC(C)(C)O1 ZINC000852162862 583008535 /nfs/dbraw/zinc/00/85/35/583008535.db2.gz VHSLVAVTGICBMZ-RYUDHWBXSA-N 1 2 239.315 0.862 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CC[C@H]1COC(C)(C)O1 ZINC000852162862 583008537 /nfs/dbraw/zinc/00/85/37/583008537.db2.gz VHSLVAVTGICBMZ-RYUDHWBXSA-N 1 2 239.315 0.862 20 30 BCEDLO C#CCC[N@@H+](CCOC)Cc1nccc(N)n1 ZINC000852749139 583016676 /nfs/dbraw/zinc/01/66/76/583016676.db2.gz PYIUGSVIKUGEIV-UHFFFAOYSA-N 1 2 234.303 0.531 20 30 BCEDLO C#CCC[N@H+](CCOC)Cc1nccc(N)n1 ZINC000852749139 583016679 /nfs/dbraw/zinc/01/66/79/583016679.db2.gz PYIUGSVIKUGEIV-UHFFFAOYSA-N 1 2 234.303 0.531 20 30 BCEDLO C#CCOCCNc1cc(N(C)C)nc[nH+]1 ZINC000893145084 583057185 /nfs/dbraw/zinc/05/71/85/583057185.db2.gz WTKMZADUWQBXEK-UHFFFAOYSA-N 1 2 220.276 0.604 20 30 BCEDLO C#CCOCCNc1cc(N(C)C)[nH+]cn1 ZINC000893145084 583057186 /nfs/dbraw/zinc/05/71/86/583057186.db2.gz WTKMZADUWQBXEK-UHFFFAOYSA-N 1 2 220.276 0.604 20 30 BCEDLO C#CCC[NH+]1CCN(C(=O)C(F)(F)F)CC1 ZINC000725891016 583074528 /nfs/dbraw/zinc/07/45/28/583074528.db2.gz NHQHZJDDJOVWFK-UHFFFAOYSA-N 1 2 234.221 0.716 20 30 BCEDLO N#Cc1cnn(C(=O)CCn2cc[nH+]c2)c1N ZINC000725891044 583074942 /nfs/dbraw/zinc/07/49/42/583074942.db2.gz OZJGHGLWSIBRRU-UHFFFAOYSA-N 1 2 230.231 0.264 20 30 BCEDLO C=CCNC(=O)C[NH2+]Cc1cn(C)nc1Cl ZINC000856776568 588877610 /nfs/dbraw/zinc/87/76/10/588877610.db2.gz VSFVBEWXISWARO-UHFFFAOYSA-N 1 2 242.710 0.465 20 30 BCEDLO C=C[C@@H](O)C(=O)OCCCn1cc[nH+]c1 ZINC000814549031 583359616 /nfs/dbraw/zinc/35/96/16/583359616.db2.gz ARSZERWGQBZXJT-SECBINFHSA-N 1 2 210.233 0.363 20 30 BCEDLO C[C@@H](O)c1cccc(N2CC[C@](O)(CC#N)C2)[nH+]1 ZINC000894350358 583432950 /nfs/dbraw/zinc/43/29/50/583432950.db2.gz PFSGWFOLOHWYBP-ZWNOBZJWSA-N 1 2 247.298 0.990 20 30 BCEDLO CC#CC[C@H](CO)Nc1cc(N(C)C)nc[nH+]1 ZINC000894366792 583439178 /nfs/dbraw/zinc/43/91/78/583439178.db2.gz OQFAHYNKTLUHNI-SNVBAGLBSA-N 1 2 234.303 0.729 20 30 BCEDLO CC#CC[C@H](CO)Nc1cc(N(C)C)[nH+]cn1 ZINC000894366792 583439179 /nfs/dbraw/zinc/43/91/79/583439179.db2.gz OQFAHYNKTLUHNI-SNVBAGLBSA-N 1 2 234.303 0.729 20 30 BCEDLO N#CC[C@@H]1CCC[N@@H+](CN2CCC2=O)C1 ZINC000857236210 588899740 /nfs/dbraw/zinc/89/97/40/588899740.db2.gz DQKCAZXYUNUSMM-JTQLQIEISA-N 1 2 207.277 0.802 20 30 BCEDLO N#CC[C@@H]1CCC[N@H+](CN2CCC2=O)C1 ZINC000857236210 588899741 /nfs/dbraw/zinc/89/97/41/588899741.db2.gz DQKCAZXYUNUSMM-JTQLQIEISA-N 1 2 207.277 0.802 20 30 BCEDLO COC(=O)[C@](C)(CO)[NH2+]C[C@H](C)CCC#N ZINC000894972005 583561023 /nfs/dbraw/zinc/56/10/23/583561023.db2.gz KZTHWYUYFUGOQJ-KOLCDFICSA-N 1 2 228.292 0.440 20 30 BCEDLO C#CC1(F)CN(c2cc(-n3cc[nH+]c3)ncn2)C1 ZINC000882886393 583655534 /nfs/dbraw/zinc/65/55/34/583655534.db2.gz RNDQBUJDYYUBCD-UHFFFAOYSA-N 1 2 243.245 0.824 20 30 BCEDLO CN(C)C(=O)CO[NH+]=C(N)c1ccc(F)cc1 ZINC000727488694 583659970 /nfs/dbraw/zinc/65/99/70/583659970.db2.gz VGFUWVLMVBFRLS-UHFFFAOYSA-N 1 2 239.250 0.551 20 30 BCEDLO C#CC1(O)CC[NH+](Cc2nc(C#N)cs2)CC1 ZINC000895383694 583663313 /nfs/dbraw/zinc/66/33/13/583663313.db2.gz AIWDOIQIXPSOPQ-UHFFFAOYSA-N 1 2 247.323 0.975 20 30 BCEDLO COC(=O)CCN(CC#N)Cc1c[nH+]c[nH]1 ZINC000895454309 583677696 /nfs/dbraw/zinc/67/76/96/583677696.db2.gz JPQPPFVBPPUULQ-UHFFFAOYSA-N 1 2 222.248 0.298 20 30 BCEDLO COC(=O)CCN(CC#N)Cc1c[nH]c[nH+]1 ZINC000895454309 583677697 /nfs/dbraw/zinc/67/76/97/583677697.db2.gz JPQPPFVBPPUULQ-UHFFFAOYSA-N 1 2 222.248 0.298 20 30 BCEDLO C#CCCCC(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000857887928 588921139 /nfs/dbraw/zinc/92/11/39/588921139.db2.gz WNRNYFSIOUDTNY-JTQLQIEISA-N 1 2 217.272 0.728 20 30 BCEDLO C#CC[N@@H+]1CCC[C@@H](NCc2csnn2)C1 ZINC000895746735 583716753 /nfs/dbraw/zinc/71/67/53/583716753.db2.gz CHSPNZYAAWOLNR-SNVBAGLBSA-N 1 2 236.344 0.725 20 30 BCEDLO C#CC[N@H+]1CCC[C@@H](NCc2csnn2)C1 ZINC000895746735 583716754 /nfs/dbraw/zinc/71/67/54/583716754.db2.gz CHSPNZYAAWOLNR-SNVBAGLBSA-N 1 2 236.344 0.725 20 30 BCEDLO C=C(C)C[C@H]([NH2+][C@@H](C)CCO)C(=O)OC ZINC000895755067 583720615 /nfs/dbraw/zinc/72/06/15/583720615.db2.gz WGAOHEJQDBZFKV-UWVGGRQHSA-N 1 2 215.293 0.855 20 30 BCEDLO CC(C)(C)[N@@H+]1CC[C@H]1C(=O)n1ncc(C#N)c1N ZINC000895883704 583739152 /nfs/dbraw/zinc/73/91/52/583739152.db2.gz FOLODSUHNYQAOX-VIFPVBQESA-N 1 2 247.302 0.850 20 30 BCEDLO CC(C)(C)[N@H+]1CC[C@H]1C(=O)n1ncc(C#N)c1N ZINC000895883704 583739154 /nfs/dbraw/zinc/73/91/54/583739154.db2.gz FOLODSUHNYQAOX-VIFPVBQESA-N 1 2 247.302 0.850 20 30 BCEDLO C=C[C@](C)(O)C(=O)N[C@@H]1CCn2c[nH+]cc21 ZINC000857977830 588926579 /nfs/dbraw/zinc/92/65/79/588926579.db2.gz ZYGQNJKJWJPOIB-KCJUWKMLSA-N 1 2 221.260 0.381 20 30 BCEDLO N#Cc1ccc(C(=O)N[C@@H]2CCn3c[nH+]cc32)[nH]1 ZINC000857979477 588927473 /nfs/dbraw/zinc/92/74/73/588927473.db2.gz CBZAAMXDKWJZIV-SECBINFHSA-N 1 2 241.254 0.958 20 30 BCEDLO C=C[C@](C)(O)CC(=O)N[C@H]1CCn2c[nH+]cc21 ZINC000857979182 588927544 /nfs/dbraw/zinc/92/75/44/588927544.db2.gz NXGBOIYRCUFYKU-CABZTGNLSA-N 1 2 235.287 0.771 20 30 BCEDLO C=C[C@H](C)ONC(=O)/C=C\C[NH+]1CCOCC1 ZINC000869154746 583857052 /nfs/dbraw/zinc/85/70/52/583857052.db2.gz XRBAOAZNZQUZLE-WYGGZMRJSA-N 1 2 240.303 0.497 20 30 BCEDLO C=CCCONC(=O)/C=C/C[NH+]1CCOCC1 ZINC000869283109 583860621 /nfs/dbraw/zinc/86/06/21/583860621.db2.gz ZVCJWWYNHJYCMR-SNAWJCMRSA-N 1 2 240.303 0.499 20 30 BCEDLO C#CCN(CC#N)Cc1c[nH+]cn1CC ZINC000897164381 583888115 /nfs/dbraw/zinc/88/81/15/583888115.db2.gz QXBJTERWEBSOAC-UHFFFAOYSA-N 1 2 202.261 0.862 20 30 BCEDLO CCCCCCNC(=O)CO[NH+]=C(N)CCO ZINC000121308894 583913365 /nfs/dbraw/zinc/91/33/65/583913365.db2.gz OHBXLDCCRQKSFC-UHFFFAOYSA-N 1 2 245.323 0.354 20 30 BCEDLO C#CC1(O)CN(c2cc[nH+]c(C(C)C)n2)C1 ZINC000897341855 583925757 /nfs/dbraw/zinc/92/57/57/583925757.db2.gz MTIZFNWGNWTTKZ-UHFFFAOYSA-N 1 2 217.272 0.784 20 30 BCEDLO C#CC[C@H](CCOC)[NH2+]Cc1ccn[nH]1 ZINC000858334397 588946778 /nfs/dbraw/zinc/94/67/78/588946778.db2.gz WEKFCDUURHAHPE-SNVBAGLBSA-N 1 2 207.277 0.928 20 30 BCEDLO C#CC1(O)CN(Cc2c[nH+]c3ccc(C)cn23)C1 ZINC000898143464 584085611 /nfs/dbraw/zinc/08/56/11/584085611.db2.gz FZHFOCDIACNTHG-UHFFFAOYSA-N 1 2 241.294 0.823 20 30 BCEDLO C#CC1(O)C[NH+](Cc2cccc(C)c2O)C1 ZINC000898143679 584085710 /nfs/dbraw/zinc/08/57/10/584085710.db2.gz JBURCORCDUUDLP-UHFFFAOYSA-N 1 2 217.268 0.881 20 30 BCEDLO C#CC1(O)CN(Cc2cccc3[nH+]ccn32)C1 ZINC000898143438 584085818 /nfs/dbraw/zinc/08/58/18/584085818.db2.gz FIWUXIDOGGAYBC-UHFFFAOYSA-N 1 2 227.267 0.514 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)Nc1cnn(CC)c1 ZINC000730097300 584122712 /nfs/dbraw/zinc/12/27/12/584122712.db2.gz OJJWBEIRZYVJPN-LBPRGKRZSA-N 1 2 246.314 0.939 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1cnn(CC)c1 ZINC000730097300 584122713 /nfs/dbraw/zinc/12/27/13/584122713.db2.gz OJJWBEIRZYVJPN-LBPRGKRZSA-N 1 2 246.314 0.939 20 30 BCEDLO C#CC1(F)CN(C(=O)NCc2cn(C)c[nH+]2)C1 ZINC000898615987 584147090 /nfs/dbraw/zinc/14/70/90/584147090.db2.gz SQSVLKSHORZPMB-UHFFFAOYSA-N 1 2 236.250 0.287 20 30 BCEDLO C=C[C@@H](C)NC(=O)NCc1cn(C)c[nH+]1 ZINC000898625962 584147780 /nfs/dbraw/zinc/14/77/80/584147780.db2.gz BMMLAHRRIHEVKW-MRVPVSSYSA-N 1 2 208.265 0.794 20 30 BCEDLO C#CCN(C)C(=O)NCc1cn(C)c[nH+]1 ZINC000898622878 584147970 /nfs/dbraw/zinc/14/79/70/584147970.db2.gz WYVQEPYYLRRHAU-UHFFFAOYSA-N 1 2 206.249 0.195 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)NCc1cn(C)c[nH+]1 ZINC000898620610 584148012 /nfs/dbraw/zinc/14/80/12/584148012.db2.gz PSULKYKJKWYYTK-VIFPVBQESA-N 1 2 220.276 0.583 20 30 BCEDLO C=C1CN(C(=O)CCc2c[nH+]cn2C)C1 ZINC000898701586 584151325 /nfs/dbraw/zinc/15/13/25/584151325.db2.gz YPXNXSRDZKLTJH-UHFFFAOYSA-N 1 2 205.261 0.751 20 30 BCEDLO C=C1CN(C(=O)[C@H](C)Cc2c[nH+]c[nH]2)C1 ZINC000898703071 584151693 /nfs/dbraw/zinc/15/16/93/584151693.db2.gz JCHJBDUODRWKSG-SECBINFHSA-N 1 2 205.261 0.987 20 30 BCEDLO C=C1CN(C(=O)[C@H](C)Cc2c[nH]c[nH+]2)C1 ZINC000898703071 584151695 /nfs/dbraw/zinc/15/16/95/584151695.db2.gz JCHJBDUODRWKSG-SECBINFHSA-N 1 2 205.261 0.987 20 30 BCEDLO C=CC(C)(C)C(=O)N[C@H](CO)c1c[nH+]cn1C ZINC000898891907 584164506 /nfs/dbraw/zinc/16/45/06/584164506.db2.gz MCBYWEMBWNQHFX-SECBINFHSA-N 1 2 237.303 0.782 20 30 BCEDLO C[C@H](CC#N)N(C)C(=O)Cc1c[nH+]c[nH]1 ZINC000900568932 584326924 /nfs/dbraw/zinc/32/69/24/584326924.db2.gz ZGEQZNQQLMRPSC-MRVPVSSYSA-N 1 2 206.249 0.713 20 30 BCEDLO CC(C)[C@@H](C#N)NC(=O)Cc1c[nH]c[nH+]1 ZINC000900632827 584334218 /nfs/dbraw/zinc/33/42/18/584334218.db2.gz CXVONINOZVTQLM-SECBINFHSA-N 1 2 206.249 0.617 20 30 BCEDLO CC(C)[C@@H](C#N)NC(=O)Cc1c[nH+]c[nH]1 ZINC000900632827 584334220 /nfs/dbraw/zinc/33/42/20/584334220.db2.gz CXVONINOZVTQLM-SECBINFHSA-N 1 2 206.249 0.617 20 30 BCEDLO C#CC[C@H](COC)Nc1nc(N(C)C)nc(C)[nH+]1 ZINC000858859977 588979875 /nfs/dbraw/zinc/97/98/75/588979875.db2.gz GPCSJTDKRLICCF-SNVBAGLBSA-N 1 2 249.318 0.696 20 30 BCEDLO C#CC[C@H](COC)Nc1nc(C)[nH+]c(N(C)C)n1 ZINC000858859977 588979876 /nfs/dbraw/zinc/97/98/76/588979876.db2.gz GPCSJTDKRLICCF-SNVBAGLBSA-N 1 2 249.318 0.696 20 30 BCEDLO CC#CCNC(=O)/C=C(/C)C[NH+]1CCOCC1 ZINC000901261527 584417228 /nfs/dbraw/zinc/41/72/28/584417228.db2.gz SQVJUHHNPADAFP-BENRWUELSA-N 1 2 236.315 0.404 20 30 BCEDLO Cn1cc(C=[NH+]N[C@@H]2CCCC[C@H]2O)c(=O)[nH]1 ZINC000901335020 584426388 /nfs/dbraw/zinc/42/63/88/584426388.db2.gz PGGSIYPHCYXUHS-NXEZZACHSA-N 1 2 238.291 0.353 20 30 BCEDLO Cn1c[nH+]cc1C=NN[C@@H]1CCCC[C@H]1O ZINC000901339200 584427809 /nfs/dbraw/zinc/42/78/09/584427809.db2.gz OTKJJJBQMPKKBP-GHMZBOCLSA-N 1 2 222.292 0.647 20 30 BCEDLO C=CC[C@@H](CO)CNC(=O)Cc1c[nH]c[nH+]1 ZINC000901323871 584430317 /nfs/dbraw/zinc/43/03/17/584430317.db2.gz XKIABIVLNVIVLU-SECBINFHSA-N 1 2 223.276 0.253 20 30 BCEDLO C=CC[C@@H](CO)CNC(=O)Cc1c[nH+]c[nH]1 ZINC000901323871 584430319 /nfs/dbraw/zinc/43/03/19/584430319.db2.gz XKIABIVLNVIVLU-SECBINFHSA-N 1 2 223.276 0.253 20 30 BCEDLO C=CC[C@@H]([NH2+]CCO[C@H]1CCOC1)C(=O)OC ZINC000901615867 584469917 /nfs/dbraw/zinc/46/99/17/584469917.db2.gz JLZHLASMPDWXLJ-WDEREUQCSA-N 1 2 243.303 0.499 20 30 BCEDLO C#CCCOC(=O)N(C)CC[NH+]1CCOCC1 ZINC000858936174 588986413 /nfs/dbraw/zinc/98/64/13/588986413.db2.gz UHIYHCWJLWMBTI-UHFFFAOYSA-N 1 2 240.303 0.410 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)CN1C[C@@]2(CCCOC2)C1=O ZINC000902242515 584545756 /nfs/dbraw/zinc/54/57/56/584545756.db2.gz ABLVHMHMUAVTGX-DGCLKSJQSA-N 1 2 236.315 0.536 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)CN1C[C@@]2(CCCOC2)C1=O ZINC000902242515 584545757 /nfs/dbraw/zinc/54/57/57/584545757.db2.gz ABLVHMHMUAVTGX-DGCLKSJQSA-N 1 2 236.315 0.536 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+]1CCC[C@@H](F)C1 ZINC000903002786 584716136 /nfs/dbraw/zinc/71/61/36/584716136.db2.gz HHDVWXVEIAABGP-VHSXEESVSA-N 1 2 212.268 0.558 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+]1CCC[C@@H](F)C1 ZINC000903002786 584716137 /nfs/dbraw/zinc/71/61/37/584716137.db2.gz HHDVWXVEIAABGP-VHSXEESVSA-N 1 2 212.268 0.558 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@@H+]1CCC[C@@H](F)C1 ZINC000903002784 584716583 /nfs/dbraw/zinc/71/65/83/584716583.db2.gz HHDVWXVEIAABGP-NXEZZACHSA-N 1 2 212.268 0.558 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@H+]1CCC[C@@H](F)C1 ZINC000903002784 584716584 /nfs/dbraw/zinc/71/65/84/584716584.db2.gz HHDVWXVEIAABGP-NXEZZACHSA-N 1 2 212.268 0.558 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])Cc1nc(C(C)C)no1 ZINC000904080018 584840170 /nfs/dbraw/zinc/84/01/70/584840170.db2.gz ULHOMIMPZNOIQT-QMMMGPOBSA-N 1 2 239.275 0.792 20 30 BCEDLO CCCCN(O)C(=O)Cc1c[nH+]cn1C ZINC000904212747 584855475 /nfs/dbraw/zinc/85/54/75/584855475.db2.gz UDIBKXZVUSUJDC-UHFFFAOYSA-N 1 2 211.265 0.981 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NCc1cscn1 ZINC000730281718 584898910 /nfs/dbraw/zinc/89/89/10/584898910.db2.gz TZLWIDWTPYZNRQ-NSHDSACASA-N 1 2 249.339 0.857 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NCc1cscn1 ZINC000730281718 584898911 /nfs/dbraw/zinc/89/89/11/584898911.db2.gz TZLWIDWTPYZNRQ-NSHDSACASA-N 1 2 249.339 0.857 20 30 BCEDLO C#CC[NH+]1CCN([C@H](C#N)C(C)C)CC1 ZINC000732203671 584934571 /nfs/dbraw/zinc/93/45/71/584934571.db2.gz DRTGLCIVRRMLGD-GFCCVEGCSA-N 1 2 205.305 0.785 20 30 BCEDLO CC[C@@H]1C[N@H+](CC(=O)NCCC#N)C[C@@H](C)O1 ZINC000732207910 584934806 /nfs/dbraw/zinc/93/48/06/584934806.db2.gz CRDBFGOTIXBQGP-GHMZBOCLSA-N 1 2 239.319 0.516 20 30 BCEDLO CC[C@@H]1C[N@@H+](CC(=O)NCCC#N)C[C@@H](C)O1 ZINC000732207910 584934807 /nfs/dbraw/zinc/93/48/07/584934807.db2.gz CRDBFGOTIXBQGP-GHMZBOCLSA-N 1 2 239.319 0.516 20 30 BCEDLO CC(C)(C)C#CC(=O)N1CC[NH+](CCO)CC1 ZINC000837335667 584937943 /nfs/dbraw/zinc/93/79/43/584937943.db2.gz SPDFIGKPZRCBQJ-UHFFFAOYSA-N 1 2 238.331 0.172 20 30 BCEDLO C#Cc1ccc(C(=O)NCc2[nH]cc[nH+]2)nc1 ZINC000733956088 584955489 /nfs/dbraw/zinc/95/54/89/584955489.db2.gz XGVIPRXRCNYMPC-UHFFFAOYSA-N 1 2 226.239 0.716 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N1CC(=O)CC[C@H]1C ZINC000885073785 584966211 /nfs/dbraw/zinc/96/62/11/584966211.db2.gz PGVVVJMJVSRTOH-YPMHNXCESA-N 1 2 248.326 0.664 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N1CC(=O)CC[C@H]1C ZINC000885073785 584966212 /nfs/dbraw/zinc/96/62/12/584966212.db2.gz PGVVVJMJVSRTOH-YPMHNXCESA-N 1 2 248.326 0.664 20 30 BCEDLO Cn1c[nH+]cc1CCOC(=O)C#CC1CC1 ZINC000838366538 585054534 /nfs/dbraw/zinc/05/45/34/585054534.db2.gz YLWMGQWWSBYOEI-UHFFFAOYSA-N 1 2 218.256 0.919 20 30 BCEDLO O=C(C#CC1CC1)OCCn1cc[nH+]c1 ZINC000838367295 585054744 /nfs/dbraw/zinc/05/47/44/585054744.db2.gz HFKNBPWEDKEGPW-UHFFFAOYSA-N 1 2 204.229 0.840 20 30 BCEDLO O=C(C#CC1CC1)OCC[NH+]1CCOCC1 ZINC000838367275 585054890 /nfs/dbraw/zinc/05/48/90/585054890.db2.gz HNNBLSXDAAKCMN-UHFFFAOYSA-N 1 2 223.272 0.275 20 30 BCEDLO CCC[C@@H](C)NC(=O)[C@@H](C)O[NH+]=C(N)CCO ZINC000121337782 585064104 /nfs/dbraw/zinc/06/41/04/585064104.db2.gz JJHCCWIDXNSAQR-RKDXNWHRSA-N 1 2 245.323 0.351 20 30 BCEDLO NC(CCO)=[NH+]OCC(=O)NC1CCCCC1 ZINC000121344426 585068542 /nfs/dbraw/zinc/06/85/42/585068542.db2.gz WQVKIJIZZXBIMS-UHFFFAOYSA-N 1 2 243.307 0.107 20 30 BCEDLO NC(CCO)=[NH+]OCc1ccc(Cl)cn1 ZINC000121351159 585082056 /nfs/dbraw/zinc/08/20/56/585082056.db2.gz AYFPEEJSBCFLOT-UHFFFAOYSA-N 1 2 229.667 0.906 20 30 BCEDLO C#CC[C@@H]([NH2+]C1CC(OC)C1)C(=O)OC ZINC000839168095 585095600 /nfs/dbraw/zinc/09/56/00/585095600.db2.gz JNENYCQDDAYHQS-UDNWOFFPSA-N 1 2 211.261 0.318 20 30 BCEDLO C#CC[C@H]([NH2+]C1CC(OC)C1)C(=O)OC ZINC000839168094 585095718 /nfs/dbraw/zinc/09/57/18/585095718.db2.gz JNENYCQDDAYHQS-RTBKNWGFSA-N 1 2 211.261 0.318 20 30 BCEDLO C#CC[C@H]([NH2+][C@H](C)C[C@H]1CCOC1)C(=O)OC ZINC000839169615 585096001 /nfs/dbraw/zinc/09/60/01/585096001.db2.gz UHIJGFXMVJPJLX-UTUOFQBUSA-N 1 2 239.315 0.956 20 30 BCEDLO C#CC[C@H]([NH2+]C[C@H]1CCC=CO1)C(=O)OC ZINC000839170205 585096030 /nfs/dbraw/zinc/09/60/30/585096030.db2.gz XKTUALMQZNUBDB-MNOVXSKESA-N 1 2 223.272 0.834 20 30 BCEDLO C#CC[C@H]([NH2+]C1CC(OCC)C1)C(=O)OC ZINC000839169496 585096058 /nfs/dbraw/zinc/09/60/58/585096058.db2.gz SQDISIUKFDUWNU-ILDUYXDCSA-N 1 2 225.288 0.708 20 30 BCEDLO C#CC[C@@H]([NH2+]CCSCC)C(=O)OC ZINC000839170369 585096298 /nfs/dbraw/zinc/09/62/98/585096298.db2.gz ZXZHDCSKAIFZQP-SECBINFHSA-N 1 2 215.318 0.894 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N[C@@H]1CCSC1 ZINC000742779158 585131132 /nfs/dbraw/zinc/13/11/32/585131132.db2.gz YRFVKKKWXADFOE-MNOVXSKESA-N 1 2 238.356 0.706 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N[C@@H]1CCSC1 ZINC000742779158 585131133 /nfs/dbraw/zinc/13/11/33/585131133.db2.gz YRFVKKKWXADFOE-MNOVXSKESA-N 1 2 238.356 0.706 20 30 BCEDLO C#CCNC(=O)CO[NH+]=C(N)Cc1ccccc1 ZINC000747826715 585184845 /nfs/dbraw/zinc/18/48/45/585184845.db2.gz GHNCCPWBKYGVBA-UHFFFAOYSA-N 1 2 245.282 0.477 20 30 BCEDLO C#Cc1ccc(C(=O)Nc2cc[nH+]cc2O)nc1 ZINC000748313083 585190514 /nfs/dbraw/zinc/19/05/14/585190514.db2.gz VZLWMLBXMQEBHL-UHFFFAOYSA-N 1 2 239.234 0.838 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)Nc1ccc(O)cc1 ZINC000748802538 585196463 /nfs/dbraw/zinc/19/64/63/585196463.db2.gz IXNFMLNJUAGEAL-UHFFFAOYSA-N 1 2 218.256 0.896 20 30 BCEDLO C#CC[N@H+](C)CC(=O)Nc1ccc(O)cc1 ZINC000748802538 585196464 /nfs/dbraw/zinc/19/64/64/585196464.db2.gz IXNFMLNJUAGEAL-UHFFFAOYSA-N 1 2 218.256 0.896 20 30 BCEDLO CC(C)S(=O)(=O)NN=C1C[NH+]2CCC1CC2 ZINC000749748143 585205520 /nfs/dbraw/zinc/20/55/20/585205520.db2.gz YRAZAPKBHUAUKK-UHFFFAOYSA-N 1 2 245.348 0.396 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)/C(C)=C\C)CC1 ZINC000751383279 585229107 /nfs/dbraw/zinc/22/91/07/585229107.db2.gz RMBRIYCVBFIASZ-WZUFQYTHSA-N 1 2 206.289 0.730 20 30 BCEDLO C#C[C@H](CC)NC(=O)[C@@H]1CCc2[nH+]ccn2C1 ZINC000754366828 585283288 /nfs/dbraw/zinc/28/32/88/585283288.db2.gz MGIMDTDPLLXKJL-GHMZBOCLSA-N 1 2 231.299 0.974 20 30 BCEDLO Cc1cc(=O)[nH]c(NN=Cc2c[nH+]cn2C)n1 ZINC000755463457 585299911 /nfs/dbraw/zinc/29/99/11/585299911.db2.gz JCZXZOSKCUXWKZ-UHFFFAOYSA-N 1 2 232.247 0.670 20 30 BCEDLO CCCNC(=S)NN=Cc1[nH+]c[nH]c1C ZINC000755579143 585301701 /nfs/dbraw/zinc/30/17/01/585301701.db2.gz OCELLLPOWKGHOI-UHFFFAOYSA-N 1 2 225.321 0.926 20 30 BCEDLO Cc1[nH]c[nH+]c1C=NNS(=O)(=O)C(C)C ZINC000755679087 585303740 /nfs/dbraw/zinc/30/37/40/585303740.db2.gz OFZCBIGSVVXXPO-UHFFFAOYSA-N 1 2 230.293 0.380 20 30 BCEDLO Cc1[nH+]c[nH]c1CN=Nc1ccc(C(N)=O)nn1 ZINC000755769520 585306400 /nfs/dbraw/zinc/30/64/00/585306400.db2.gz FXJLWYFELNXUCI-UHFFFAOYSA-N 1 2 245.246 0.053 20 30 BCEDLO C#CCOCCC(=O)N(C)Cc1[nH]cc[nH+]1 ZINC000755885360 585309396 /nfs/dbraw/zinc/30/93/96/585309396.db2.gz ZOGXRKUYJMKJFI-UHFFFAOYSA-N 1 2 221.260 0.408 20 30 BCEDLO C=C(Cl)C[N@@H+](C)CCNC(=O)N(C)C ZINC000839536725 585329976 /nfs/dbraw/zinc/32/99/76/585329976.db2.gz PWDJYXUALIWHHT-UHFFFAOYSA-N 1 2 219.716 0.942 20 30 BCEDLO C=C(Cl)C[N@H+](C)CCNC(=O)N(C)C ZINC000839536725 585329977 /nfs/dbraw/zinc/32/99/77/585329977.db2.gz PWDJYXUALIWHHT-UHFFFAOYSA-N 1 2 219.716 0.942 20 30 BCEDLO Cc1ccn(C[N@@H+](C)[C@@H]2CCOC2)c(=O)c1C#N ZINC000758228324 585352105 /nfs/dbraw/zinc/35/21/05/585352105.db2.gz XZXZSCFJPHLSSF-LLVKDONJSA-N 1 2 247.298 0.707 20 30 BCEDLO Cc1ccn(C[N@H+](C)[C@@H]2CCOC2)c(=O)c1C#N ZINC000758228324 585352106 /nfs/dbraw/zinc/35/21/06/585352106.db2.gz XZXZSCFJPHLSSF-LLVKDONJSA-N 1 2 247.298 0.707 20 30 BCEDLO C[C@@H]1COCC[N@H+](Cn2cccc(C#N)c2=O)C1 ZINC000758243243 585352715 /nfs/dbraw/zinc/35/27/15/585352715.db2.gz OJRXPRVCKCVYDL-NSHDSACASA-N 1 2 247.298 0.646 20 30 BCEDLO C[C@@H]1COCC[N@@H+](Cn2cccc(C#N)c2=O)C1 ZINC000758243243 585352716 /nfs/dbraw/zinc/35/27/16/585352716.db2.gz OJRXPRVCKCVYDL-NSHDSACASA-N 1 2 247.298 0.646 20 30 BCEDLO C=CCCC[N@@H+](C)Cn1nc2cnccn2c1=O ZINC000758324268 585353853 /nfs/dbraw/zinc/35/38/53/585353853.db2.gz GCNVVJROBNGDJB-UHFFFAOYSA-N 1 2 247.302 0.747 20 30 BCEDLO C=CCCC[N@H+](C)Cn1nc2cnccn2c1=O ZINC000758324268 585353854 /nfs/dbraw/zinc/35/38/54/585353854.db2.gz GCNVVJROBNGDJB-UHFFFAOYSA-N 1 2 247.302 0.747 20 30 BCEDLO Cn1c[nH+]cc1CN=Nc1ncc(F)cn1 ZINC000760246632 585387418 /nfs/dbraw/zinc/38/74/18/585387418.db2.gz NZGAGJFCVALZSH-UHFFFAOYSA-N 1 2 220.211 0.795 20 30 BCEDLO C#CC[N@@H+](CCS(=O)(=O)C(C)C)C1CC1 ZINC000763949990 585457539 /nfs/dbraw/zinc/45/75/39/585457539.db2.gz NXIGWMDNTMFSKJ-UHFFFAOYSA-N 1 2 229.345 0.907 20 30 BCEDLO C#CC[N@H+](CCS(=O)(=O)C(C)C)C1CC1 ZINC000763949990 585457540 /nfs/dbraw/zinc/45/75/40/585457540.db2.gz NXIGWMDNTMFSKJ-UHFFFAOYSA-N 1 2 229.345 0.907 20 30 BCEDLO CC#CCCN1CC[NH+](CC[S@](C)=O)CC1 ZINC000764978781 585478198 /nfs/dbraw/zinc/47/81/98/585478198.db2.gz CWJBRNIPSLGWBV-INIZCTEOSA-N 1 2 242.388 0.396 20 30 BCEDLO CC#CCC[NH+]1CCN(CC[S@](C)=O)CC1 ZINC000764978781 585478199 /nfs/dbraw/zinc/47/81/99/585478199.db2.gz CWJBRNIPSLGWBV-INIZCTEOSA-N 1 2 242.388 0.396 20 30 BCEDLO CC[N@H+](C[C@H](C)C#N)[C@@H]1CCC(=O)NC1=O ZINC000765966190 585494528 /nfs/dbraw/zinc/49/45/28/585494528.db2.gz USIDCHGTMAWPER-RKDXNWHRSA-N 1 2 223.276 0.273 20 30 BCEDLO CC[N@@H+](C[C@H](C)C#N)[C@@H]1CCC(=O)NC1=O ZINC000765966190 585494529 /nfs/dbraw/zinc/49/45/29/585494529.db2.gz USIDCHGTMAWPER-RKDXNWHRSA-N 1 2 223.276 0.273 20 30 BCEDLO CC[N@H+](C[C@@H](C)C#N)[C@@H]1CCC(=O)NC1=O ZINC000765966184 585494718 /nfs/dbraw/zinc/49/47/18/585494718.db2.gz USIDCHGTMAWPER-DTWKUNHWSA-N 1 2 223.276 0.273 20 30 BCEDLO CC[N@@H+](C[C@@H](C)C#N)[C@@H]1CCC(=O)NC1=O ZINC000765966184 585494719 /nfs/dbraw/zinc/49/47/19/585494719.db2.gz USIDCHGTMAWPER-DTWKUNHWSA-N 1 2 223.276 0.273 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)Cc1nc(C)cc(=O)[nH]1 ZINC000769961745 585567693 /nfs/dbraw/zinc/56/76/93/585567693.db2.gz UBQNMNOCQXCLMU-SECBINFHSA-N 1 2 205.261 0.944 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)Cc1nc(C)cc(=O)[nH]1 ZINC000769961745 585567694 /nfs/dbraw/zinc/56/76/94/585567694.db2.gz UBQNMNOCQXCLMU-SECBINFHSA-N 1 2 205.261 0.944 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)CCCS(=O)(=O)CCOC ZINC000769962436 585567901 /nfs/dbraw/zinc/56/79/01/585567901.db2.gz ZNUFFHWLOPWFAI-LLVKDONJSA-N 1 2 247.360 0.391 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)CCCS(=O)(=O)CCOC ZINC000769962436 585567902 /nfs/dbraw/zinc/56/79/02/585567902.db2.gz ZNUFFHWLOPWFAI-LLVKDONJSA-N 1 2 247.360 0.391 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@@](C)(O)CCC)CC1 ZINC000770969482 585585819 /nfs/dbraw/zinc/58/58/19/585585819.db2.gz QOICLXQCCHNIGG-ZDUSSCGKSA-N 1 2 238.331 0.315 20 30 BCEDLO NC(=O)CON=C1CCN(c2cccc[nH+]2)CC1 ZINC000771574641 585596812 /nfs/dbraw/zinc/59/68/12/585596812.db2.gz IABLTYDJPSHDQZ-UHFFFAOYSA-N 1 2 248.286 0.540 20 30 BCEDLO CN(C)c1ncc(C=[NH+]OCC(N)=O)s1 ZINC000771579979 585597392 /nfs/dbraw/zinc/59/73/92/585597392.db2.gz SUWJMYUDQOSITN-UHFFFAOYSA-N 1 2 228.277 0.045 20 30 BCEDLO C#CCOCCC(=O)OCCn1cc[nH+]c1 ZINC000772036315 585607407 /nfs/dbraw/zinc/60/74/07/585607407.db2.gz XFFLMVBRDGOTQR-UHFFFAOYSA-N 1 2 222.244 0.466 20 30 BCEDLO C#CC[NH+]1CCC(C(=O)OCC(=O)C2CC2)CC1 ZINC000772109781 585608730 /nfs/dbraw/zinc/60/87/30/585608730.db2.gz KRPKBJXFLGIUQR-UHFFFAOYSA-N 1 2 249.310 0.854 20 30 BCEDLO C#CCCOC(=O)[C@@H]1C[N@H+](CC)CCO1 ZINC000805467883 585619872 /nfs/dbraw/zinc/61/98/72/585619872.db2.gz BXWUKJDUUGENHL-JTQLQIEISA-N 1 2 211.261 0.274 20 30 BCEDLO C#CCCOC(=O)[C@@H]1C[N@@H+](CC)CCO1 ZINC000805467883 585619873 /nfs/dbraw/zinc/61/98/73/585619873.db2.gz BXWUKJDUUGENHL-JTQLQIEISA-N 1 2 211.261 0.274 20 30 BCEDLO C#C[C@@H](NC(=O)CCn1cc[nH+]c1)[C@H]1CCCO1 ZINC000772876990 585625833 /nfs/dbraw/zinc/62/58/33/585625833.db2.gz DOVOAAAOXJIFCD-VXGBXAGGSA-N 1 2 247.298 0.570 20 30 BCEDLO C#C[C@H](NC(=O)CCn1cc[nH+]c1)[C@@H]1CCCO1 ZINC000772876989 585625836 /nfs/dbraw/zinc/62/58/36/585625836.db2.gz DOVOAAAOXJIFCD-RYUDHWBXSA-N 1 2 247.298 0.570 20 30 BCEDLO Cc1ccc(CCC=NN2C(=O)CNC2=O)c[nH+]1 ZINC000774396798 585657357 /nfs/dbraw/zinc/65/73/57/585657357.db2.gz RQDLKKWDHBXLIY-UHFFFAOYSA-N 1 2 246.270 0.860 20 30 BCEDLO C#C[C@H](NC(=O)Cn1cc[nH+]c1)[C@H]1CCCO1 ZINC000775327854 585675661 /nfs/dbraw/zinc/67/56/61/585675661.db2.gz GZKZIIWBIORMBY-WDEREUQCSA-N 1 2 233.271 0.180 20 30 BCEDLO C#CCCCNC(=O)N(C)Cc1[nH+]ccn1C ZINC000775437404 585677945 /nfs/dbraw/zinc/67/79/45/585677945.db2.gz BBGGDRSTRVAMCZ-UHFFFAOYSA-N 1 2 234.303 0.975 20 30 BCEDLO COc1ccc(O)c(/C=[NH+]\Cc2nnn(C)n2)c1 ZINC000775740965 585683759 /nfs/dbraw/zinc/68/37/59/585683759.db2.gz PMVAOHCXDBZINM-SDQBBNPISA-N 1 2 247.258 0.543 20 30 BCEDLO C#C[C@H]([NH2+]Cc1nnnn1C1CC1)[C@H]1CCCO1 ZINC000775791077 585684897 /nfs/dbraw/zinc/68/48/97/585684897.db2.gz KUNMHXWWGDTWPQ-WDEREUQCSA-N 1 2 247.302 0.278 20 30 BCEDLO C#CC[N@@H+](Cc1cnc(C(=O)OC)cn1)C1CC1 ZINC000859252346 589024359 /nfs/dbraw/zinc/02/43/59/589024359.db2.gz LDZZNXPHCQCRDZ-UHFFFAOYSA-N 1 2 245.282 0.861 20 30 BCEDLO C#CC[N@H+](Cc1cnc(C(=O)OC)cn1)C1CC1 ZINC000859252346 589024362 /nfs/dbraw/zinc/02/43/62/589024362.db2.gz LDZZNXPHCQCRDZ-UHFFFAOYSA-N 1 2 245.282 0.861 20 30 BCEDLO Cc1cc[nH+]cc1CCC=NN1C(=O)CNC1=O ZINC000776726029 585703565 /nfs/dbraw/zinc/70/35/65/585703565.db2.gz KEKMPVSMJUMQID-UHFFFAOYSA-N 1 2 246.270 0.860 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@H]2CCC=CO2)CC1 ZINC000777861150 585721682 /nfs/dbraw/zinc/72/16/82/585721682.db2.gz VOXMNLMGOXUARY-GFCCVEGCSA-N 1 2 234.299 0.457 20 30 BCEDLO N#CCCNC(=O)CN1CCC[C@H]1c1[nH]cc[nH+]1 ZINC000778225452 585728206 /nfs/dbraw/zinc/72/82/06/585728206.db2.gz HBVSONMQSDNTAJ-JTQLQIEISA-N 1 2 247.302 0.576 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N[C@H](CO)C(C)C ZINC000778407381 585734170 /nfs/dbraw/zinc/73/41/70/585734170.db2.gz KKUZIZBKMFBTRJ-NEPJUHHUSA-N 1 2 238.331 0.217 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N[C@H](CO)C(C)C ZINC000778407381 585734171 /nfs/dbraw/zinc/73/41/71/585734171.db2.gz KKUZIZBKMFBTRJ-NEPJUHHUSA-N 1 2 238.331 0.217 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@@H]2[C@@H]3CCCO[C@H]23)CC1 ZINC000780410634 585778817 /nfs/dbraw/zinc/77/88/17/585778817.db2.gz CVAHGSVXHLGJDO-XQQFMLRXSA-N 1 2 248.326 0.189 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)C2(OC)CCC2)CC1 ZINC000781615124 585800725 /nfs/dbraw/zinc/80/07/25/585800725.db2.gz RONGDUZKAANSFP-UHFFFAOYSA-N 1 2 236.315 0.333 20 30 BCEDLO C#C[C@H](C)NC(=O)C(=O)Nc1c[nH+]ccc1OC ZINC000784850111 585866455 /nfs/dbraw/zinc/86/64/55/585866455.db2.gz YWBKCEQICXHMIS-QMMMGPOBSA-N 1 2 247.254 0.167 20 30 BCEDLO C=CCOCC(=O)O[C@H](C)C[NH+]1CCOCC1 ZINC000784913455 585868374 /nfs/dbraw/zinc/86/83/74/585868374.db2.gz CVBNJYMBTDJZGF-LLVKDONJSA-N 1 2 243.303 0.453 20 30 BCEDLO C=CCOCC(=O)O[C@@H](C)C[NH+]1CCOCC1 ZINC000784913456 585868421 /nfs/dbraw/zinc/86/84/21/585868421.db2.gz CVBNJYMBTDJZGF-NSHDSACASA-N 1 2 243.303 0.453 20 30 BCEDLO CC[N@@H+]1CCCC[C@@H]1C(=O)O[C@@H](C#N)COC ZINC000785332078 585872774 /nfs/dbraw/zinc/87/27/74/585872774.db2.gz IEANXTCDUYCXRL-WDEREUQCSA-N 1 2 240.303 0.943 20 30 BCEDLO CC[N@H+]1CCCC[C@@H]1C(=O)O[C@@H](C#N)COC ZINC000785332078 585872775 /nfs/dbraw/zinc/87/27/75/585872775.db2.gz IEANXTCDUYCXRL-WDEREUQCSA-N 1 2 240.303 0.943 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)c2cnnc(C)c2)CC1 ZINC000786172193 585888129 /nfs/dbraw/zinc/88/81/29/585888129.db2.gz FFXNGRHEJKBQQS-UHFFFAOYSA-N 1 2 244.298 0.176 20 30 BCEDLO C#C[C@H]([NH2+][C@@H](C)c1nnnn1C)[C@@H]1CCCO1 ZINC000787301529 585906673 /nfs/dbraw/zinc/90/66/73/585906673.db2.gz BOTMQFLKFGWVFQ-GUBZILKMSA-N 1 2 235.291 0.042 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)CC(C)(C)C#N)CC1 ZINC000787992538 585918467 /nfs/dbraw/zinc/91/84/67/585918467.db2.gz FBSARKNJMFLDQD-UHFFFAOYSA-N 1 2 233.315 0.704 20 30 BCEDLO Cn1c[nH+]cc1C=NNCCc1ccccn1 ZINC000789105746 585935334 /nfs/dbraw/zinc/93/53/34/585935334.db2.gz SZCKTXVZNBPSLP-UHFFFAOYSA-N 1 2 229.287 0.981 20 30 BCEDLO C#C[C@H]([NH2+]Cc1ncnn1CCC)[C@H]1CCCO1 ZINC000790341211 585964225 /nfs/dbraw/zinc/96/42/25/585964225.db2.gz VFDTXAWCVHSWFK-NWDGAFQWSA-N 1 2 248.330 0.959 20 30 BCEDLO C#CCNC(=O)C[N@H+]1C[C@H](C)O[C@@H](C2CC2)C1 ZINC000791554712 585983694 /nfs/dbraw/zinc/98/36/94/585983694.db2.gz UOLVQSDGDGVYAQ-CMPLNLGQSA-N 1 2 236.315 0.235 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1C[C@H](C)O[C@@H](C2CC2)C1 ZINC000791554712 585983695 /nfs/dbraw/zinc/98/36/95/585983695.db2.gz UOLVQSDGDGVYAQ-CMPLNLGQSA-N 1 2 236.315 0.235 20 30 BCEDLO C#CCOCCC(=O)OCc1cc[nH+]c(N)c1 ZINC000792071794 585995381 /nfs/dbraw/zinc/99/53/81/585995381.db2.gz XHJPGOPXANHDPP-UHFFFAOYSA-N 1 2 234.255 0.747 20 30 BCEDLO C#CC(C)(C)[N@H+](C)CC(=O)Nc1nncs1 ZINC000794574267 586044784 /nfs/dbraw/zinc/04/47/84/586044784.db2.gz FMSMQJJGXNFALI-UHFFFAOYSA-N 1 2 238.316 0.820 20 30 BCEDLO C#CC(C)(C)[N@@H+](C)CC(=O)Nc1nncs1 ZINC000794574267 586044785 /nfs/dbraw/zinc/04/47/85/586044785.db2.gz FMSMQJJGXNFALI-UHFFFAOYSA-N 1 2 238.316 0.820 20 30 BCEDLO N#CCCNC(=O)C[NH+]1CCC(F)(F)CC1 ZINC000796543275 586105843 /nfs/dbraw/zinc/10/58/43/586105843.db2.gz RVTLIDNDNIODSG-UHFFFAOYSA-N 1 2 231.246 0.747 20 30 BCEDLO C#Cc1cncc(C(=O)N2CC[NH+](C)CC2)c1 ZINC000798271169 586141897 /nfs/dbraw/zinc/14/18/97/586141897.db2.gz CEMNGIOAHDKTRZ-UHFFFAOYSA-N 1 2 229.283 0.451 20 30 BCEDLO Cn1cc[nH+]c1NNC1=CC(=O)N2CCCC[C@@H]12 ZINC000799487605 586179840 /nfs/dbraw/zinc/17/98/40/586179840.db2.gz VAKXPNSDYWVYHW-JTQLQIEISA-N 1 2 247.302 0.973 20 30 BCEDLO CC(=NN=c1cc[nH]n1C)c1cn(C)c(C)[nH+]1 ZINC000800815640 586232042 /nfs/dbraw/zinc/23/20/42/586232042.db2.gz IIKZHPAHKUCXBR-UHFFFAOYSA-N 1 2 232.291 0.720 20 30 BCEDLO CC#CC(=O)NCC[N@@H+]1CCOCC1(C)C ZINC000801149793 586243326 /nfs/dbraw/zinc/24/33/26/586243326.db2.gz CTXFRZVTAMXOIN-UHFFFAOYSA-N 1 2 224.304 0.237 20 30 BCEDLO CC#CC(=O)NCC[N@H+]1CCOCC1(C)C ZINC000801149793 586243328 /nfs/dbraw/zinc/24/33/28/586243328.db2.gz CTXFRZVTAMXOIN-UHFFFAOYSA-N 1 2 224.304 0.237 20 30 BCEDLO C#CCC[N@@H+]1CCO[C@H](C(=O)C2CC2)C1 ZINC000801542294 586260675 /nfs/dbraw/zinc/26/06/75/586260675.db2.gz FAIBDVYHXMVNJT-NSHDSACASA-N 1 2 207.273 0.690 20 30 BCEDLO C#CCC[N@H+]1CCO[C@H](C(=O)C2CC2)C1 ZINC000801542294 586260676 /nfs/dbraw/zinc/26/06/76/586260676.db2.gz FAIBDVYHXMVNJT-NSHDSACASA-N 1 2 207.273 0.690 20 30 BCEDLO CC(C)[C@H]1C(=O)NCC[N@@H+]1CCO[C@@H](C)C#N ZINC000801919269 586276315 /nfs/dbraw/zinc/27/63/15/586276315.db2.gz GWCRHJZUFMFCEV-QWRGUYRKSA-N 1 2 239.319 0.371 20 30 BCEDLO CC(C)[C@H]1C(=O)NCC[N@H+]1CCO[C@@H](C)C#N ZINC000801919269 586276314 /nfs/dbraw/zinc/27/63/14/586276314.db2.gz GWCRHJZUFMFCEV-QWRGUYRKSA-N 1 2 239.319 0.371 20 30 BCEDLO COCC[N@H+](CCO[C@@H](C)C#N)CC(=O)OC ZINC000801922745 586277529 /nfs/dbraw/zinc/27/75/29/586277529.db2.gz ZSXSSJPQYHSQNH-JTQLQIEISA-N 1 2 244.291 0.036 20 30 BCEDLO COCC[N@@H+](CCO[C@@H](C)C#N)CC(=O)OC ZINC000801922745 586277531 /nfs/dbraw/zinc/27/75/31/586277531.db2.gz ZSXSSJPQYHSQNH-JTQLQIEISA-N 1 2 244.291 0.036 20 30 BCEDLO CCC[C@@H]1C(=O)NCC[N@H+]1CCO[C@@H](C)C#N ZINC000801936462 586279407 /nfs/dbraw/zinc/27/94/07/586279407.db2.gz UGRYJQJPYXYYGM-WDEREUQCSA-N 1 2 239.319 0.516 20 30 BCEDLO CCC[C@@H]1C(=O)NCC[N@@H+]1CCO[C@@H](C)C#N ZINC000801936462 586279409 /nfs/dbraw/zinc/27/94/09/586279409.db2.gz UGRYJQJPYXYYGM-WDEREUQCSA-N 1 2 239.319 0.516 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1CC[C@H](C)[S@](=O)CC1 ZINC000801950168 586282217 /nfs/dbraw/zinc/28/22/17/586282217.db2.gz JCUCJPQMFHKBOQ-OHUAYANFSA-N 1 2 244.360 0.758 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1CC[C@H](C)[S@](=O)CC1 ZINC000801950168 586282219 /nfs/dbraw/zinc/28/22/19/586282219.db2.gz JCUCJPQMFHKBOQ-OHUAYANFSA-N 1 2 244.360 0.758 20 30 BCEDLO COC(=O)[C@@H](C)[N@H+](C)CCO[C@@H](C)C#N ZINC000801952984 586283889 /nfs/dbraw/zinc/28/38/89/586283889.db2.gz HOMBCNGKPATPDV-DTWKUNHWSA-N 1 2 214.265 0.408 20 30 BCEDLO COC(=O)[C@@H](C)[N@@H+](C)CCO[C@@H](C)C#N ZINC000801952984 586283891 /nfs/dbraw/zinc/28/38/91/586283891.db2.gz HOMBCNGKPATPDV-DTWKUNHWSA-N 1 2 214.265 0.408 20 30 BCEDLO CNc1[nH+]cnc2c1cnn2CCO[C@@H](C)C#N ZINC000802733798 586311657 /nfs/dbraw/zinc/31/16/57/586311657.db2.gz YFVXIVANAWGVMJ-QMMMGPOBSA-N 1 2 246.274 0.797 20 30 BCEDLO CC#CC(=O)N1C[C@H]([NH+]2CCOCC2)C[C@@H]1C ZINC000804438990 586396357 /nfs/dbraw/zinc/39/63/57/586396357.db2.gz TWKAJSMJIKCYLC-NWDGAFQWSA-N 1 2 236.315 0.331 20 30 BCEDLO C#CCC(CC#C)C(=O)NCc1[nH+]ccn1C ZINC000806786966 586418517 /nfs/dbraw/zinc/41/85/17/586418517.db2.gz BBDVTTUKADOPHX-UHFFFAOYSA-N 1 2 229.283 0.699 20 30 BCEDLO C=CCN1CCN(C[N@H+]2CC[C@@H]2COC)C1=O ZINC000840082917 586422953 /nfs/dbraw/zinc/42/29/53/586422953.db2.gz IUZKVWHKPRRCAY-LLVKDONJSA-N 1 2 239.319 0.588 20 30 BCEDLO C=CCN1CCN(C[N@@H+]2CC[C@@H]2COC)C1=O ZINC000840082917 586422955 /nfs/dbraw/zinc/42/29/55/586422955.db2.gz IUZKVWHKPRRCAY-LLVKDONJSA-N 1 2 239.319 0.588 20 30 BCEDLO N#CCC[N@@H+](C[C@H](O)CC#N)CC1CC1 ZINC000809577666 586507899 /nfs/dbraw/zinc/50/78/99/586507899.db2.gz YSWUTFJQMPURQM-LLVKDONJSA-N 1 2 207.277 0.887 20 30 BCEDLO N#CCC[N@H+](C[C@H](O)CC#N)CC1CC1 ZINC000809577666 586507900 /nfs/dbraw/zinc/50/79/00/586507900.db2.gz YSWUTFJQMPURQM-LLVKDONJSA-N 1 2 207.277 0.887 20 30 BCEDLO CON=CC(=O)N[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000809729763 586515471 /nfs/dbraw/zinc/51/54/71/586515471.db2.gz ZBJPEIDCDFQGJN-SSDOTTSWSA-N 1 2 222.248 0.015 20 30 BCEDLO CON=CC(=O)N[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000809729763 586515473 /nfs/dbraw/zinc/51/54/73/586515473.db2.gz ZBJPEIDCDFQGJN-SSDOTTSWSA-N 1 2 222.248 0.015 20 30 BCEDLO C=CCN1CC[C@@H](O[NH+]=C(N)[C@H](C)OC)C1=O ZINC000809996858 586530058 /nfs/dbraw/zinc/53/00/58/586530058.db2.gz LWXUUECUQFHGFY-DTWKUNHWSA-N 1 2 241.291 0.307 20 30 BCEDLO C#CCOCCC(=O)NCc1c[nH+]cn1C ZINC000811588876 586561652 /nfs/dbraw/zinc/56/16/52/586561652.db2.gz ASCGRUYAMFQLIK-UHFFFAOYSA-N 1 2 221.260 0.076 20 30 BCEDLO C[C@@H]1C[N@H+](CCOC(=O)CCCC#N)CCO1 ZINC000812617067 586580686 /nfs/dbraw/zinc/58/06/86/586580686.db2.gz BOYXVCFKCKHSNG-LLVKDONJSA-N 1 2 240.303 0.944 20 30 BCEDLO C[C@@H]1C[N@@H+](CCOC(=O)CCCC#N)CCO1 ZINC000812617067 586580687 /nfs/dbraw/zinc/58/06/87/586580687.db2.gz BOYXVCFKCKHSNG-LLVKDONJSA-N 1 2 240.303 0.944 20 30 BCEDLO N#CCCCC(=O)OCC[NH+]1CCOCC1 ZINC000812618401 586580728 /nfs/dbraw/zinc/58/07/28/586580728.db2.gz QFXPLLWJGGIWOJ-UHFFFAOYSA-N 1 2 226.276 0.556 20 30 BCEDLO C#CCNC(=S)NCc1c[nH+]ccc1OC ZINC000814206650 586617737 /nfs/dbraw/zinc/61/77/37/586617737.db2.gz WZMDILXZPNKBIT-UHFFFAOYSA-N 1 2 235.312 0.688 20 30 BCEDLO COC[C@H](C)N[NH+]=Cc1cn(C)[nH]c1=O ZINC000814225405 586618080 /nfs/dbraw/zinc/61/80/80/586618080.db2.gz HEPITACYFPMCBB-ZETCQYMHSA-N 1 2 212.253 0.084 20 30 BCEDLO C=C[C@H](O)C(=O)OCc1c[nH+]ccc1OC ZINC000814545391 586624245 /nfs/dbraw/zinc/62/42/45/586624245.db2.gz SIJCYYLGEJSDLN-VIFPVBQESA-N 1 2 223.228 0.680 20 30 BCEDLO OCCNN=Cc1cccc2[nH+]ccn21 ZINC000814943711 586657296 /nfs/dbraw/zinc/65/72/96/586657296.db2.gz IKKCPXXSCXLFKZ-UHFFFAOYSA-N 1 2 204.233 0.250 20 30 BCEDLO COC(=O)[C@@](C)([NH2+]CCOCCC#N)C1CC1 ZINC000815080834 586665761 /nfs/dbraw/zinc/66/57/61/586665761.db2.gz KDJFZTCSHRQMSH-LBPRGKRZSA-N 1 2 240.303 0.848 20 30 BCEDLO N#CCCOCC[N@@H+]1CCO[C@H](C(F)F)C1 ZINC000815112172 586667279 /nfs/dbraw/zinc/66/72/79/586667279.db2.gz MDVACRMZBWEPML-VIFPVBQESA-N 1 2 234.246 0.883 20 30 BCEDLO N#CCCOCC[N@H+]1CCO[C@H](C(F)F)C1 ZINC000815112172 586667280 /nfs/dbraw/zinc/66/72/80/586667280.db2.gz MDVACRMZBWEPML-VIFPVBQESA-N 1 2 234.246 0.883 20 30 BCEDLO CC(C)CONC[C@H](O)C[N@H+](C)CCC#N ZINC000819184944 586936746 /nfs/dbraw/zinc/93/67/46/586936746.db2.gz TUUILDVABVPTGA-NSHDSACASA-N 1 2 229.324 0.370 20 30 BCEDLO CC(C)CONC[C@H](O)C[N@@H+](C)CCC#N ZINC000819184944 586936748 /nfs/dbraw/zinc/93/67/48/586936748.db2.gz TUUILDVABVPTGA-NSHDSACASA-N 1 2 229.324 0.370 20 30 BCEDLO C[N@H+](CCC#N)C[C@@H](O)CNOC1CCCC1 ZINC000819207320 586938793 /nfs/dbraw/zinc/93/87/93/586938793.db2.gz KGWGZRDMNXKRKG-NSHDSACASA-N 1 2 241.335 0.657 20 30 BCEDLO C[N@@H+](CCC#N)C[C@@H](O)CNOC1CCCC1 ZINC000819207320 586938794 /nfs/dbraw/zinc/93/87/94/586938794.db2.gz KGWGZRDMNXKRKG-NSHDSACASA-N 1 2 241.335 0.657 20 30 BCEDLO C[N@H+](CCC#N)C[C@@H](O)CNOC/C=C\Cl ZINC000819322424 586951251 /nfs/dbraw/zinc/95/12/51/586951251.db2.gz GAZOARSGQRRAEK-GQPNGRKGSA-N 1 2 247.726 0.466 20 30 BCEDLO C[N@@H+](CCC#N)C[C@@H](O)CNOC/C=C\Cl ZINC000819322424 586951254 /nfs/dbraw/zinc/95/12/54/586951254.db2.gz GAZOARSGQRRAEK-GQPNGRKGSA-N 1 2 247.726 0.466 20 30 BCEDLO CNC(=S)NN=Cc1c[nH+]cn1C(C)C ZINC000819801263 586996115 /nfs/dbraw/zinc/99/61/15/586996115.db2.gz GKFRAJUWYARHPX-UHFFFAOYSA-N 1 2 225.321 0.892 20 30 BCEDLO C#CCCNC(=O)Cc1[nH]cc(CC)[nH+]1 ZINC000819981893 587010651 /nfs/dbraw/zinc/01/06/51/587010651.db2.gz JZXQIJDTNBJNGP-UHFFFAOYSA-N 1 2 205.261 0.654 20 30 BCEDLO C#CCCNC(=O)[C@@H]1C[C@H]1c1c[nH+]c[nH]1 ZINC000819982577 587010808 /nfs/dbraw/zinc/01/08/08/587010808.db2.gz SDNJRBIYCJPMKC-RKDXNWHRSA-N 1 2 203.245 0.653 20 30 BCEDLO C#CCCNC(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1 ZINC000819982577 587010811 /nfs/dbraw/zinc/01/08/11/587010811.db2.gz SDNJRBIYCJPMKC-RKDXNWHRSA-N 1 2 203.245 0.653 20 30 BCEDLO C#CCSCCNC(=O)[C@@H]1C[C@H]1c1c[nH+]c[nH]1 ZINC000820192979 587033877 /nfs/dbraw/zinc/03/38/77/587033877.db2.gz JKTUAUYSFFVMEX-NXEZZACHSA-N 1 2 249.339 0.996 20 30 BCEDLO C#CCSCCNC(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1 ZINC000820192979 587033880 /nfs/dbraw/zinc/03/38/80/587033880.db2.gz JKTUAUYSFFVMEX-NXEZZACHSA-N 1 2 249.339 0.996 20 30 BCEDLO CCc1c[nH]c(CC(=O)NC2=NO[C@@H](C)C2)[nH+]1 ZINC000821393879 587116225 /nfs/dbraw/zinc/11/62/25/587116225.db2.gz DNKUIZLKNPMIFP-ZETCQYMHSA-N 1 2 236.275 0.753 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)Cc1[nH]cc(CC)[nH+]1 ZINC000822472994 587170386 /nfs/dbraw/zinc/17/03/86/587170386.db2.gz PZNBHUJSDCZJAD-VIFPVBQESA-N 1 2 219.288 0.995 20 30 BCEDLO C#CC[C@H](CO)NC(=O)Cc1[nH]cc(CC)[nH+]1 ZINC000823053790 587199920 /nfs/dbraw/zinc/19/99/20/587199920.db2.gz TVUSUWSDLPFZJR-SNVBAGLBSA-N 1 2 235.287 0.015 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)/C=C/[C@H]2CCOC2)CC1 ZINC000823304937 587214757 /nfs/dbraw/zinc/21/47/57/587214757.db2.gz DBANTQVIIYMEOH-OOPCZODUSA-N 1 2 248.326 0.357 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)CC2(O)CCC2)CC1 ZINC000823306744 587215236 /nfs/dbraw/zinc/21/52/36/587215236.db2.gz YGYKOQNEBZLWRC-UHFFFAOYSA-N 1 2 236.315 0.069 20 30 BCEDLO C#C[C@@H]1COCCN1C(=O)Cc1[nH]cc(CC)[nH+]1 ZINC000823541497 587230670 /nfs/dbraw/zinc/23/06/70/587230670.db2.gz MXUCFSRMFLPSBT-LLVKDONJSA-N 1 2 247.298 0.375 20 30 BCEDLO C#CCO[C@H](C)C(=O)N[C@@H]1CCc2c[nH+]cn2C1 ZINC000824116465 587256617 /nfs/dbraw/zinc/25/66/17/587256617.db2.gz LCAPACBZAARHHB-GHMZBOCLSA-N 1 2 247.298 0.352 20 30 BCEDLO C#CC[C@@H](COC)NC(=O)Cc1[nH]cc(CC)[nH+]1 ZINC000825080012 587302872 /nfs/dbraw/zinc/30/28/72/587302872.db2.gz DGNHRSSOYSCBLL-NSHDSACASA-N 1 2 249.314 0.669 20 30 BCEDLO C#CC[C@@H](COC)NC(=O)[C@@H]1C[C@H]1c1c[nH+]c[nH]1 ZINC000825080455 587303380 /nfs/dbraw/zinc/30/33/80/587303380.db2.gz PZLGQAVBEKRQME-HBNTYKKESA-N 1 2 247.298 0.668 20 30 BCEDLO C#CC[C@@H](COC)NC(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1 ZINC000825080455 587303382 /nfs/dbraw/zinc/30/33/82/587303382.db2.gz PZLGQAVBEKRQME-HBNTYKKESA-N 1 2 247.298 0.668 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@H](C)CC#N)CC1 ZINC000827526276 587386182 /nfs/dbraw/zinc/38/61/82/587386182.db2.gz JLLHLIAOYDOUQU-LLVKDONJSA-N 1 2 219.288 0.314 20 30 BCEDLO C[S@](=O)CC[N@@H+]1CCC[C@](C)(C#N)C1 ZINC000828217691 587424463 /nfs/dbraw/zinc/42/44/63/587424463.db2.gz KHWWQCJPZROMAB-YGRLFVJLSA-N 1 2 214.334 0.991 20 30 BCEDLO C[S@](=O)CC[N@H+]1CCC[C@](C)(C#N)C1 ZINC000828217691 587424465 /nfs/dbraw/zinc/42/44/65/587424465.db2.gz KHWWQCJPZROMAB-YGRLFVJLSA-N 1 2 214.334 0.991 20 30 BCEDLO C=CCN1CC[C@H]([N@H+](C)CC[S@@](C)=O)C1=O ZINC000828457534 587443390 /nfs/dbraw/zinc/44/33/90/587443390.db2.gz ULKAJABBWHBVSI-MGPLVRAMSA-N 1 2 244.360 0.084 20 30 BCEDLO C=CCN1CC[C@H]([N@@H+](C)CC[S@@](C)=O)C1=O ZINC000828457534 587443391 /nfs/dbraw/zinc/44/33/91/587443391.db2.gz ULKAJABBWHBVSI-MGPLVRAMSA-N 1 2 244.360 0.084 20 30 BCEDLO C#C[C@H]([NH2+]Cc1cnn[nH]1)[C@H]1CCCO1 ZINC000828954663 587475502 /nfs/dbraw/zinc/47/55/02/587475502.db2.gz WBJTTYHNIALWOB-VHSXEESVSA-N 1 2 206.249 0.075 20 30 BCEDLO C#C[C@H]([NH2+]Cc1cnn[nH]1)[C@@H]1CCCO1 ZINC000828954662 587475571 /nfs/dbraw/zinc/47/55/71/587475571.db2.gz WBJTTYHNIALWOB-UWVGGRQHSA-N 1 2 206.249 0.075 20 30 BCEDLO CC(C)C#CC(=O)Nc1cc2n(n1)CC[N@H+](C)C2 ZINC000829398400 587495725 /nfs/dbraw/zinc/49/57/25/587495725.db2.gz CMUBBZAFHJMYHJ-UHFFFAOYSA-N 1 2 246.314 0.926 20 30 BCEDLO CC(C)C#CC(=O)Nc1cc2n(n1)CC[N@@H+](C)C2 ZINC000829398400 587495727 /nfs/dbraw/zinc/49/57/27/587495727.db2.gz CMUBBZAFHJMYHJ-UHFFFAOYSA-N 1 2 246.314 0.926 20 30 BCEDLO C#CC[C@H]1CCC[N@@H+](Cc2n[nH]c(=O)[nH]2)C1 ZINC000829811013 587518487 /nfs/dbraw/zinc/51/84/87/587518487.db2.gz XTOZGIJFMUIETQ-VIFPVBQESA-N 1 2 220.276 0.746 20 30 BCEDLO C#CC[C@H]1CCC[N@H+](Cc2n[nH]c(=O)[nH]2)C1 ZINC000829811013 587518488 /nfs/dbraw/zinc/51/84/88/587518488.db2.gz XTOZGIJFMUIETQ-VIFPVBQESA-N 1 2 220.276 0.746 20 30 BCEDLO Cc1ccnc(C[N@@H+]2CC[C@@](O)(CC#N)C2)n1 ZINC000829991017 587531408 /nfs/dbraw/zinc/53/14/08/587531408.db2.gz AIGZOIYDMWCPKH-LBPRGKRZSA-N 1 2 232.287 0.636 20 30 BCEDLO Cc1ccnc(C[N@H+]2CC[C@@](O)(CC#N)C2)n1 ZINC000829991017 587531410 /nfs/dbraw/zinc/53/14/10/587531410.db2.gz AIGZOIYDMWCPKH-LBPRGKRZSA-N 1 2 232.287 0.636 20 30 BCEDLO C#CCN(C)C(=O)[C@@H]1C[C@H]1c1c[nH+]cn1C ZINC000834321315 587750784 /nfs/dbraw/zinc/75/07/84/587750784.db2.gz YCLFPUUJDQFYBZ-NXEZZACHSA-N 1 2 217.272 0.615 20 30 BCEDLO C#CCO[C@H](C)C(=O)O[C@H]1CC[N@H+](CCF)C1 ZINC000835370906 587798707 /nfs/dbraw/zinc/79/87/07/587798707.db2.gz KYJUXTODEIQNHG-MNOVXSKESA-N 1 2 243.278 0.612 20 30 BCEDLO C#CCO[C@H](C)C(=O)O[C@H]1CC[N@@H+](CCF)C1 ZINC000835370906 587798708 /nfs/dbraw/zinc/79/87/08/587798708.db2.gz KYJUXTODEIQNHG-MNOVXSKESA-N 1 2 243.278 0.612 20 30 BCEDLO C#CC[C@@H]1CCC[N@@H+](Cn2ncn(C)c2=O)C1 ZINC000842629967 588045820 /nfs/dbraw/zinc/04/58/20/588045820.db2.gz TZRJVFTXZBZPPR-LLVKDONJSA-N 1 2 234.303 0.275 20 30 BCEDLO C#CC[C@@H]1CCC[N@H+](Cn2ncn(C)c2=O)C1 ZINC000842629967 588045822 /nfs/dbraw/zinc/04/58/22/588045822.db2.gz TZRJVFTXZBZPPR-LLVKDONJSA-N 1 2 234.303 0.275 20 30 BCEDLO CC#CCO[NH+]=C(N)COC[C@H]1CCCO1 ZINC000842657024 588049995 /nfs/dbraw/zinc/04/99/95/588049995.db2.gz QVBAHGFGLIBEGM-SNVBAGLBSA-N 1 2 226.276 0.704 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1cncnc1OC)[C@H]1CCCO1 ZINC000842700498 588053903 /nfs/dbraw/zinc/05/39/03/588053903.db2.gz ZTQNTEISYSCUJY-VXGBXAGGSA-N 1 2 247.298 0.756 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1cncnc1OC)[C@@H]1CCCO1 ZINC000842700495 588054211 /nfs/dbraw/zinc/05/42/11/588054211.db2.gz ZTQNTEISYSCUJY-NEPJUHHUSA-N 1 2 247.298 0.756 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)Cc1cncnc1OC ZINC000843407040 588106791 /nfs/dbraw/zinc/10/67/91/588106791.db2.gz VSXQSXXHNDMFBS-VIFPVBQESA-N 1 2 205.261 0.939 20 30 BCEDLO C#C[C@H](C)[N@H+](C)Cc1cncnc1OC ZINC000843407040 588106792 /nfs/dbraw/zinc/10/67/92/588106792.db2.gz VSXQSXXHNDMFBS-VIFPVBQESA-N 1 2 205.261 0.939 20 30 BCEDLO C#CCC[NH+]1CCN(C(=O)[C@H]2CCC(=O)C2)CC1 ZINC000843781373 588139833 /nfs/dbraw/zinc/13/98/33/588139833.db2.gz UBOMTQGTGMZOJL-LBPRGKRZSA-N 1 2 248.326 0.523 20 30 BCEDLO C#CCCNC(=O)[C@H]1CCc2c[nH+]cn2C1 ZINC000844135478 588169646 /nfs/dbraw/zinc/16/96/46/588169646.db2.gz YJRDMHUKHQHTGA-JTQLQIEISA-N 1 2 217.272 0.585 20 30 BCEDLO C[N@H+](CCC#N)C[C@@H]1CN(C2CC2)C(=O)O1 ZINC000844305930 588183033 /nfs/dbraw/zinc/18/30/33/588183033.db2.gz IXINDDKPYSBFOZ-SNVBAGLBSA-N 1 2 223.276 0.815 20 30 BCEDLO C[N@@H+](CCC#N)C[C@@H]1CN(C2CC2)C(=O)O1 ZINC000844305930 588183035 /nfs/dbraw/zinc/18/30/35/588183035.db2.gz IXINDDKPYSBFOZ-SNVBAGLBSA-N 1 2 223.276 0.815 20 30 BCEDLO C=C(Cl)C[N@@H+]1C[C@@H]2C[C@H]1C[S@@]2=O ZINC000844431008 588192084 /nfs/dbraw/zinc/19/20/84/588192084.db2.gz JZLYHYXXUKEFKM-UBJUHAIHSA-N 1 2 205.710 0.944 20 30 BCEDLO C=C(Cl)C[N@H+]1C[C@@H]2C[C@H]1C[S@@]2=O ZINC000844431008 588192086 /nfs/dbraw/zinc/19/20/86/588192086.db2.gz JZLYHYXXUKEFKM-UBJUHAIHSA-N 1 2 205.710 0.944 20 30 BCEDLO N#CCCNC(=O)C[N@H+]1C[C@H]2[C@@H](C1)C2(F)F ZINC000844448670 588195193 /nfs/dbraw/zinc/19/51/93/588195193.db2.gz BJWMSKQQECXLFO-OCAPTIKFSA-N 1 2 229.230 0.213 20 30 BCEDLO N#CCCNC(=O)C[N@@H+]1C[C@H]2[C@@H](C1)C2(F)F ZINC000844448670 588195195 /nfs/dbraw/zinc/19/51/95/588195195.db2.gz BJWMSKQQECXLFO-OCAPTIKFSA-N 1 2 229.230 0.213 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)C1(F)CC1 ZINC000844526494 588200367 /nfs/dbraw/zinc/20/03/67/588200367.db2.gz FVESKYFFOGLTRK-SECBINFHSA-N 1 2 213.256 0.449 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)c1ncccn1 ZINC000844528789 588200998 /nfs/dbraw/zinc/20/09/98/588200998.db2.gz LLRNZWPIJVMPEM-NSHDSACASA-N 1 2 233.275 0.050 20 30 BCEDLO C#CC1CC[NH+](Cn2nc(C)n(C)c2=O)CC1 ZINC000844710050 588214735 /nfs/dbraw/zinc/21/47/35/588214735.db2.gz OIIYKDZGTGPMMR-UHFFFAOYSA-N 1 2 234.303 0.193 20 30 BCEDLO C#CCNC(=O)C[N@H+]1C[C@@H](C)OC[C@@H]1CC ZINC000105961444 588235417 /nfs/dbraw/zinc/23/54/17/588235417.db2.gz NGNMEONDBRKHML-MNOVXSKESA-N 1 2 224.304 0.235 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1C[C@@H](C)OC[C@@H]1CC ZINC000105961444 588235418 /nfs/dbraw/zinc/23/54/18/588235418.db2.gz NGNMEONDBRKHML-MNOVXSKESA-N 1 2 224.304 0.235 20 30 BCEDLO C#CCC[C@H](O)CNC(=O)C[C@@H](C)n1cc[nH+]c1 ZINC000846066123 588255172 /nfs/dbraw/zinc/25/51/72/588255172.db2.gz ZDTONQKQPKYHJC-NEPJUHHUSA-N 1 2 249.314 0.725 20 30 BCEDLO C#CCO[C@@H](C)C(=O)NC(C)(C)c1[nH]cc[nH+]1 ZINC000846248933 588262894 /nfs/dbraw/zinc/26/28/94/588262894.db2.gz ZVHYQLOYFWIYEM-VIFPVBQESA-N 1 2 235.287 0.799 20 30 BCEDLO C=C(C)CONC(=O)CCc1c[nH+]cn1C ZINC000846535156 588271253 /nfs/dbraw/zinc/27/12/53/588271253.db2.gz RFZRFWJIIAHEIA-UHFFFAOYSA-N 1 2 223.276 0.977 20 30 BCEDLO C#CC[NH+](CC#C)C[C@@H]1CN(CC)C(=O)O1 ZINC000846806659 588289613 /nfs/dbraw/zinc/28/96/13/588289613.db2.gz JBHPKGLTUIPCGT-LLVKDONJSA-N 1 2 220.272 0.396 20 30 BCEDLO CC[C@@H](CC#N)[NH2+]CC(=O)NCCC#N ZINC000846992039 588300580 /nfs/dbraw/zinc/30/05/80/588300580.db2.gz JTUAJRRLCNQVMJ-VIFPVBQESA-N 1 2 208.265 0.298 20 30 BCEDLO C#C[C@H]1CCCN(C(=O)NCc2[nH+]ccn2C)C1 ZINC000847310586 588310786 /nfs/dbraw/zinc/31/07/86/588310786.db2.gz KXLMMGYPGTYFRF-NSHDSACASA-N 1 2 246.314 0.975 20 30 BCEDLO C#CCCNC(=O)[C@H](C)Cc1c[nH+]c[nH]1 ZINC000847496278 588314695 /nfs/dbraw/zinc/31/46/95/588314695.db2.gz LUOLGFWEUDWCHV-SECBINFHSA-N 1 2 205.261 0.728 20 30 BCEDLO C#CCCNC(=O)[C@H](C)Cc1c[nH]c[nH+]1 ZINC000847496278 588314697 /nfs/dbraw/zinc/31/46/97/588314697.db2.gz LUOLGFWEUDWCHV-SECBINFHSA-N 1 2 205.261 0.728 20 30 BCEDLO C#CCOCCNC(=O)[C@@H](C)Cc1c[nH+]c[nH]1 ZINC000847719059 588327489 /nfs/dbraw/zinc/32/74/89/588327489.db2.gz IZZYKAXKLROGRJ-JTQLQIEISA-N 1 2 235.287 0.354 20 30 BCEDLO C#CCOCCNC(=O)[C@@H](C)Cc1c[nH]c[nH+]1 ZINC000847719059 588327491 /nfs/dbraw/zinc/32/74/91/588327491.db2.gz IZZYKAXKLROGRJ-JTQLQIEISA-N 1 2 235.287 0.354 20 30 BCEDLO C=CCONC(=O)[C@@H](C)Cc1c[nH+]c[nH]1 ZINC000848200372 588365879 /nfs/dbraw/zinc/36/58/79/588365879.db2.gz KQKIQNCOVHCLQD-QMMMGPOBSA-N 1 2 209.249 0.822 20 30 BCEDLO C=CCONC(=O)[C@@H](C)Cc1c[nH]c[nH+]1 ZINC000848200372 588365881 /nfs/dbraw/zinc/36/58/81/588365881.db2.gz KQKIQNCOVHCLQD-QMMMGPOBSA-N 1 2 209.249 0.822 20 30 BCEDLO C#CCO[C@@H](C)C(=O)N[C@H](C)c1[nH]cc[nH+]1 ZINC000848386936 588375615 /nfs/dbraw/zinc/37/56/15/588375615.db2.gz BFYDJELJFHQCCG-BDAKNGLRSA-N 1 2 221.260 0.625 20 30 BCEDLO C(=NNCCCn1cc[nH+]c1)c1cncnc1 ZINC000848416533 588381645 /nfs/dbraw/zinc/38/16/45/588381645.db2.gz OFURGRHWDBGZKG-UHFFFAOYSA-N 1 2 230.275 0.687 20 30 BCEDLO C[C@H]1COC(=O)C1=NNCCCn1cc[nH+]c1 ZINC000848417392 588381876 /nfs/dbraw/zinc/38/18/76/588381876.db2.gz XQIMPTSTOPHYCD-VIFPVBQESA-N 1 2 236.275 0.412 20 30 BCEDLO C=C[C@](C)(O)c1cn(-c2cc[nH+]c(CO)c2)nn1 ZINC000849149005 588455928 /nfs/dbraw/zinc/45/59/28/588455928.db2.gz BFRHIZIGDRJGBJ-LBPRGKRZSA-N 1 2 246.270 0.548 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[NH2+][C@@H](C)c1cscn1 ZINC000849323117 588472546 /nfs/dbraw/zinc/47/25/46/588472546.db2.gz NYHHEKJBFMLSGU-DTWKUNHWSA-N 1 2 237.328 0.932 20 30 BCEDLO COCC[N@H+](CCC#N)C[C@@H]1CCC(=O)O1 ZINC000851797540 588629801 /nfs/dbraw/zinc/62/98/01/588629801.db2.gz KUGMOCXBKHLOGF-JTQLQIEISA-N 1 2 226.276 0.554 20 30 BCEDLO COCC[N@@H+](CCC#N)C[C@@H]1CCC(=O)O1 ZINC000851797540 588629802 /nfs/dbraw/zinc/62/98/02/588629802.db2.gz KUGMOCXBKHLOGF-JTQLQIEISA-N 1 2 226.276 0.554 20 30 BCEDLO C#CCOCC[N@@H+](C)[C@@H](COCC)C(=O)OC ZINC000851859130 588635787 /nfs/dbraw/zinc/63/57/87/588635787.db2.gz KBEULXMDYIWBSV-NSHDSACASA-N 1 2 243.303 0.146 20 30 BCEDLO C#CCOCC[N@H+](C)[C@@H](COCC)C(=O)OC ZINC000851859130 588635788 /nfs/dbraw/zinc/63/57/88/588635788.db2.gz KBEULXMDYIWBSV-NSHDSACASA-N 1 2 243.303 0.146 20 30 BCEDLO C#CCNC(=O)N[C@@H](C)c1[nH+]ccn1C ZINC000851909568 588642643 /nfs/dbraw/zinc/64/26/43/588642643.db2.gz CPGDDCWQYYIBKT-QMMMGPOBSA-N 1 2 206.249 0.414 20 30 BCEDLO C#C[C@](C)(CC)[NH2+]Cc1nc(N)nc(N(C)C)n1 ZINC000852100980 588663118 /nfs/dbraw/zinc/66/31/18/588663118.db2.gz MASIZIUOHCYGTO-GFCCVEGCSA-N 1 2 248.334 0.411 20 30 BCEDLO C#CC[NH+]1CCN(c2cc(F)ncn2)CC1 ZINC000852129248 588665783 /nfs/dbraw/zinc/66/57/83/588665783.db2.gz PUNICEHUQLYWID-UHFFFAOYSA-N 1 2 220.251 0.371 20 30 BCEDLO C#C[C@H](C)NC(=O)N(C)Cc1c[nH+]c[nH]1 ZINC000852261403 588674663 /nfs/dbraw/zinc/67/46/63/588674663.db2.gz ADRAWIQJCDBGAH-QMMMGPOBSA-N 1 2 206.249 0.573 20 30 BCEDLO C#C[C@H](C)NC(=O)N(C)Cc1c[nH]c[nH+]1 ZINC000852261403 588674664 /nfs/dbraw/zinc/67/46/64/588674664.db2.gz ADRAWIQJCDBGAH-QMMMGPOBSA-N 1 2 206.249 0.573 20 30 BCEDLO Cn1c[nH+]cc1CNC(=O)N1CC[C@@](C)(C#N)C1 ZINC000852343716 588679101 /nfs/dbraw/zinc/67/91/01/588679101.db2.gz GEUXOEJFLBBUJH-LBPRGKRZSA-N 1 2 247.302 0.865 20 30 BCEDLO C[C@H]([NH2+]CC(=O)NCCC#N)c1cscn1 ZINC000852419174 588681902 /nfs/dbraw/zinc/68/19/02/588681902.db2.gz HHZZHWPBQJSYMF-QMMMGPOBSA-N 1 2 238.316 0.824 20 30 BCEDLO C[C@@]1(C#N)CC[N@@H+]([C@H]2CCC(=O)NC2=O)C1 ZINC000852687882 588696241 /nfs/dbraw/zinc/69/62/41/588696241.db2.gz WWGCQKWJYNYGET-KWQFWETISA-N 1 2 221.260 0.027 20 30 BCEDLO C[C@@]1(C#N)CC[N@H+]([C@H]2CCC(=O)NC2=O)C1 ZINC000852687882 588696242 /nfs/dbraw/zinc/69/62/42/588696242.db2.gz WWGCQKWJYNYGET-KWQFWETISA-N 1 2 221.260 0.027 20 30 BCEDLO C[C@@H](C#N)OCC[N@@H+]1CCc2nccnc2C1 ZINC000852698813 588696847 /nfs/dbraw/zinc/69/68/47/588696847.db2.gz ZRHRKHPRJKFUDD-JTQLQIEISA-N 1 2 232.287 0.763 20 30 BCEDLO C[C@@H](C#N)OCC[N@H+]1CCc2nccnc2C1 ZINC000852698813 588696848 /nfs/dbraw/zinc/69/68/48/588696848.db2.gz ZRHRKHPRJKFUDD-JTQLQIEISA-N 1 2 232.287 0.763 20 30 BCEDLO N#CCC[NH+]1CCC(N2CCOC2=O)CC1 ZINC000852724484 588698196 /nfs/dbraw/zinc/69/81/96/588698196.db2.gz ZMKWSTIZNFGKMN-UHFFFAOYSA-N 1 2 223.276 0.817 20 30 BCEDLO C#CC[C@@H](COC)NC(=O)Nc1cc[nH+]cc1C ZINC000860849970 589124080 /nfs/dbraw/zinc/12/40/80/589124080.db2.gz HOOPAFZRFQXDIV-NSHDSACASA-N 1 2 247.298 0.972 20 30 BCEDLO C#CCOCCC(=O)N1CCc2[nH]c[nH+]c2C1 ZINC000861760345 589176834 /nfs/dbraw/zinc/17/68/34/589176834.db2.gz BDFRKBMQQIJPCT-UHFFFAOYSA-N 1 2 233.271 0.334 20 30 BCEDLO C#CCOCCC(=O)N1CCc2[nH+]c[nH]c2C1 ZINC000861760345 589176836 /nfs/dbraw/zinc/17/68/36/589176836.db2.gz BDFRKBMQQIJPCT-UHFFFAOYSA-N 1 2 233.271 0.334 20 30 BCEDLO C=CCCCC(=O)NC[C@H]1COCC[N@H+]1C ZINC000862969714 589249893 /nfs/dbraw/zinc/24/98/93/589249893.db2.gz IAGKUCXAMUNRJH-NSHDSACASA-N 1 2 226.320 0.790 20 30 BCEDLO C=CCCCC(=O)NC[C@H]1COCC[N@@H+]1C ZINC000862969714 589249894 /nfs/dbraw/zinc/24/98/94/589249894.db2.gz IAGKUCXAMUNRJH-NSHDSACASA-N 1 2 226.320 0.790 20 30 BCEDLO CCn1c[nH+]cc1C=NNCC(C)(C)O ZINC000863136764 589261779 /nfs/dbraw/zinc/26/17/79/589261779.db2.gz KSIGGMDJIVSFFP-UHFFFAOYSA-N 1 2 210.281 0.597 20 30 BCEDLO CN(C)c1[nH+]cc(C=NN2CCOC2=O)n1C ZINC000863161693 589265476 /nfs/dbraw/zinc/26/54/76/589265476.db2.gz UZWXSZYPVQIDNB-UHFFFAOYSA-N 1 2 237.263 0.272 20 30 BCEDLO CCC(Cn1cncn1)=[NH+]n1cccn1 ZINC000863163473 589266081 /nfs/dbraw/zinc/26/60/81/589266081.db2.gz FDSZAHLMFZEWKA-UHFFFAOYSA-N 1 2 204.237 0.789 20 30 BCEDLO CC(C)n1c[nH+]cc1C=Nn1ccc(=O)[nH]c1=O ZINC000863182196 589269141 /nfs/dbraw/zinc/26/91/41/589269141.db2.gz CMQOGQLQEUFYRA-UHFFFAOYSA-N 1 2 247.258 0.609 20 30 BCEDLO C#CC[C@@H](CCOC)NC(=O)Cc1[nH]cc[nH+]1 ZINC000863781567 589317472 /nfs/dbraw/zinc/31/74/72/589317472.db2.gz NFJKBWUPCOFHNZ-JTQLQIEISA-N 1 2 235.287 0.497 20 30 BCEDLO C#CC[C@@H](COC)NC(=O)CCCn1cc[nH+]c1 ZINC000863798397 589319164 /nfs/dbraw/zinc/31/91/64/589319164.db2.gz KDRUKUKEHNLKFG-LBPRGKRZSA-N 1 2 249.314 0.818 20 30 BCEDLO C#CC[C@H](COC)NC(=O)C[NH+]1CC(C)(C)C1 ZINC000863804344 589320071 /nfs/dbraw/zinc/32/00/71/589320071.db2.gz DJJFJOONTXIICP-LLVKDONJSA-N 1 2 238.331 0.483 20 30 BCEDLO C#CC[C@H](COC)NC(=O)Cc1[nH]cc[nH+]1 ZINC000863805017 589320098 /nfs/dbraw/zinc/32/00/98/589320098.db2.gz MMSXAKGTDRUZKT-SECBINFHSA-N 1 2 221.260 0.107 20 30 BCEDLO C=CCNC(=S)NN=C1C[NH+]2CCC1CC2 ZINC000864095023 589344539 /nfs/dbraw/zinc/34/45/39/589344539.db2.gz UQYGLYCYHRJCNY-UHFFFAOYSA-N 1 2 238.360 0.718 20 30 BCEDLO C[NH+]1CCN(C(=O)[C@@]2(C#N)CCCOC2)CC1 ZINC000864381521 589356818 /nfs/dbraw/zinc/35/68/18/589356818.db2.gz BOVHCOGSDFDINZ-GFCCVEGCSA-N 1 2 237.303 0.081 20 30 BCEDLO C=C(C)CN(CC)C(=O)[C@H](O)c1c[nH+]c[nH]1 ZINC000864832897 589397116 /nfs/dbraw/zinc/39/71/16/589397116.db2.gz TWEYIOJLZHKZBF-SNVBAGLBSA-N 1 2 223.276 0.868 20 30 BCEDLO CN(CCC#N)C(=O)/C=C\C[NH+]1CCOCC1 ZINC000864996016 589404093 /nfs/dbraw/zinc/40/40/93/589404093.db2.gz XSKPTKWFGZWTLA-RQOWECAXSA-N 1 2 237.303 0.247 20 30 BCEDLO CN(CC#N)C(=O)Cc1cn2cc(F)ccc2[nH+]1 ZINC000865068694 589407548 /nfs/dbraw/zinc/40/75/48/589407548.db2.gz WDAYCWGKQMWSFW-UHFFFAOYSA-N 1 2 246.245 0.998 20 30 BCEDLO C#CCNC(=O)Cn1c[nH+]c(C(C)(C)C)c1 ZINC000865375982 589428462 /nfs/dbraw/zinc/42/84/62/589428462.db2.gz TWEHMZHSYQEZTD-UHFFFAOYSA-N 1 2 219.288 0.930 20 30 BCEDLO C[C@H](O)c1ccc(N2CC[C@](O)(CC#N)C2)[nH+]c1 ZINC000865899344 589467838 /nfs/dbraw/zinc/46/78/38/589467838.db2.gz AGPBHGKJWWXSGT-GXFFZTMASA-N 1 2 247.298 0.990 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)/C=C/C[NH+]1CCOCC1 ZINC000867839482 589536408 /nfs/dbraw/zinc/53/64/08/589536408.db2.gz CGLDEVQUGVSLKZ-FYJFLYSWSA-N 1 2 236.315 0.355 20 30 BCEDLO N#CCCNC(=O)[C@@H]1CCC[N@@H+](CC(F)F)C1 ZINC000867873460 589537585 /nfs/dbraw/zinc/53/75/85/589537585.db2.gz DLQKHDFPEUPVBQ-SECBINFHSA-N 1 2 245.273 0.993 20 30 BCEDLO N#CCCNC(=O)[C@@H]1CCC[N@H+](CC(F)F)C1 ZINC000867873460 589537586 /nfs/dbraw/zinc/53/75/86/589537586.db2.gz DLQKHDFPEUPVBQ-SECBINFHSA-N 1 2 245.273 0.993 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N1CC[C@H]1C(F)F ZINC000868603873 589567237 /nfs/dbraw/zinc/56/72/37/589567237.db2.gz IRJZLZCDZVPAQQ-UWVGGRQHSA-N 1 2 242.269 0.950 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N1CC[C@H]1C(F)F ZINC000868603873 589567238 /nfs/dbraw/zinc/56/72/38/589567238.db2.gz IRJZLZCDZVPAQQ-UWVGGRQHSA-N 1 2 242.269 0.950 20 30 BCEDLO C=CCONC(=O)/C=C\C[NH+]1CCOCC1 ZINC000868763217 589575821 /nfs/dbraw/zinc/57/58/21/589575821.db2.gz FLZWIASGRKLIQR-ARJAWSKDSA-N 1 2 226.276 0.109 20 30 BCEDLO C#C[C@@H]1CCCN(C(=O)[C@@H](O)c2c[nH+]c[nH]2)C1 ZINC000869187519 589592308 /nfs/dbraw/zinc/59/23/08/589592308.db2.gz TXOQZDDYXXAWAL-KOLCDFICSA-N 1 2 233.271 0.315 20 30 BCEDLO C=CCCNC(=O)/C=C\C[NH+]1CCOCC1 ZINC000869239582 589592551 /nfs/dbraw/zinc/59/25/51/589592551.db2.gz UWXHHIKFSIXTNH-PLNGDYQASA-N 1 2 224.304 0.567 20 30 BCEDLO C[C@@]1(C#N)CCN(C(=O)[C@H](O)c2c[nH+]c[nH]2)C1 ZINC000869294167 589596674 /nfs/dbraw/zinc/59/66/74/589596674.db2.gz IKCZSMKDSSPOKG-KOLCDFICSA-N 1 2 234.259 0.205 20 30 BCEDLO C=CC[C@@H]1CCN(C(=O)[C@@H](O)c2c[nH+]c[nH]2)C1 ZINC000869395358 589603434 /nfs/dbraw/zinc/60/34/34/589603434.db2.gz WJLKDYGQRSPJIT-KOLCDFICSA-N 1 2 235.287 0.868 20 30 BCEDLO C[NH+](C)CC(=O)Nc1nc2ccc(C#N)cc2[nH]1 ZINC000871069891 589719920 /nfs/dbraw/zinc/71/99/20/589719920.db2.gz BAYYNTOTNRFZPQ-UHFFFAOYSA-N 1 2 243.270 0.935 20 30 BCEDLO O=C1CCCN1N=Cc1c[nH]c2nc[nH+]cc12 ZINC000872361002 589919224 /nfs/dbraw/zinc/91/92/24/589919224.db2.gz JKKBVOSFFOFBRG-UHFFFAOYSA-N 1 2 229.243 0.866 20 30 BCEDLO Cn1nncc1N=NCc1cn(C2CC2)c[nH+]1 ZINC000872379458 589927346 /nfs/dbraw/zinc/92/73/46/589927346.db2.gz ZAWCWTPRLJTAHC-UHFFFAOYSA-N 1 2 231.263 0.793 20 30 BCEDLO CCN(CCO)N=Cc1c[nH]c2nc[nH+]cc12 ZINC000872385423 589929598 /nfs/dbraw/zinc/92/95/98/589929598.db2.gz XLKLVXGOHQTJNH-UHFFFAOYSA-N 1 2 233.275 0.558 20 30 BCEDLO C[N@H+](Cn1cnnc1)[C@@H]1CCC[C@H]1C#N ZINC000872683453 589961168 /nfs/dbraw/zinc/96/11/68/589961168.db2.gz DPUXWHRCVGAMPP-VHSXEESVSA-N 1 2 205.265 0.860 20 30 BCEDLO C[N@@H+](Cn1cnnc1)[C@@H]1CCC[C@H]1C#N ZINC000872683453 589961169 /nfs/dbraw/zinc/96/11/69/589961169.db2.gz DPUXWHRCVGAMPP-VHSXEESVSA-N 1 2 205.265 0.860 20 30 BCEDLO C=C[C@@H](C)ONC(=O)NC[C@H]1COCC[N@@H+]1C ZINC000875699972 590168716 /nfs/dbraw/zinc/16/87/16/590168716.db2.gz YBVOMSULWRPCCH-ZJUUUORDSA-N 1 2 243.307 0.122 20 30 BCEDLO C=C[C@@H](C)ONC(=O)NC[C@H]1COCC[N@H+]1C ZINC000875699972 590168717 /nfs/dbraw/zinc/16/87/17/590168717.db2.gz YBVOMSULWRPCCH-ZJUUUORDSA-N 1 2 243.307 0.122 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)c1coc(C#N)c1 ZINC000875704866 590169214 /nfs/dbraw/zinc/16/92/14/590169214.db2.gz JHDWQQGXMXRBRU-GFCCVEGCSA-N 1 2 246.270 0.725 20 30 BCEDLO COC(=O)c1ccc(C[NH2+]CCC#N)n1C ZINC000877482476 590337933 /nfs/dbraw/zinc/33/79/33/590337933.db2.gz AVXZLRLYBKVNOD-UHFFFAOYSA-N 1 2 221.260 0.815 20 30 BCEDLO C#CC[C@@H]([NH2+]C[C@H](OC)C1CC1)C(=O)OC ZINC000877582792 590366451 /nfs/dbraw/zinc/36/64/51/590366451.db2.gz HPWVRRPYYVGICS-MNOVXSKESA-N 1 2 225.288 0.566 20 30 BCEDLO C#CC[C@H]([NH2+][C@H](C)[C@@H](C)OC)C(=O)OC ZINC000877583399 590366640 /nfs/dbraw/zinc/36/66/40/590366640.db2.gz QETZRMWPBXCKEC-BBBLOLIVSA-N 1 2 213.277 0.564 20 30 BCEDLO C#CC[C@@H]([NH2+]C[C@](C)(CC)OC)C(=O)OC ZINC000877583040 590366940 /nfs/dbraw/zinc/36/69/40/590366940.db2.gz KTWJAABXUOXTRA-PWSUYJOCSA-N 1 2 227.304 0.956 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CCC[C@H]1CCO1 ZINC000877585521 590367867 /nfs/dbraw/zinc/36/78/67/590367867.db2.gz IUSGVXITIXICBY-NEPJUHHUSA-N 1 2 209.289 0.890 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CCC[C@H]1CCO1 ZINC000877585521 590367870 /nfs/dbraw/zinc/36/78/70/590367870.db2.gz IUSGVXITIXICBY-NEPJUHHUSA-N 1 2 209.289 0.890 20 30 BCEDLO CCONC(=O)C[NH2+]C[C@@H](C)CCC#N ZINC000877613255 590374028 /nfs/dbraw/zinc/37/40/28/590374028.db2.gz CFFNFBAGIAEENW-VIFPVBQESA-N 1 2 213.281 0.584 20 30 BCEDLO C=CC[N@H+](Cc1nnc2c(=O)[nH]ccn12)C(C)C ZINC000877977191 590463872 /nfs/dbraw/zinc/46/38/72/590463872.db2.gz UXCUEOZBTJBJLX-UHFFFAOYSA-N 1 2 247.302 0.814 20 30 BCEDLO C=CC[N@@H+](Cc1nnc2c(=O)[nH]ccn12)C(C)C ZINC000877977191 590463874 /nfs/dbraw/zinc/46/38/74/590463874.db2.gz UXCUEOZBTJBJLX-UHFFFAOYSA-N 1 2 247.302 0.814 20 30 BCEDLO C=CCCC[N@@H+](C)Cc1nnc2c(=O)[nH]ccn12 ZINC000878116297 590498461 /nfs/dbraw/zinc/49/84/61/590498461.db2.gz HBJJYGPSICFEDJ-UHFFFAOYSA-N 1 2 247.302 0.816 20 30 BCEDLO C=CCCC[N@H+](C)Cc1nnc2c(=O)[nH]ccn12 ZINC000878116297 590498463 /nfs/dbraw/zinc/49/84/63/590498463.db2.gz HBJJYGPSICFEDJ-UHFFFAOYSA-N 1 2 247.302 0.816 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@@H+]1CCCN(C=O)CC1 ZINC000878637852 590598795 /nfs/dbraw/zinc/59/87/95/590598795.db2.gz KOVIODNEBNQMQH-LLVKDONJSA-N 1 2 240.303 0.268 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@H+]1CCCN(C=O)CC1 ZINC000878637852 590598797 /nfs/dbraw/zinc/59/87/97/590598797.db2.gz KOVIODNEBNQMQH-LLVKDONJSA-N 1 2 240.303 0.268 20 30 BCEDLO C=CC[N@@H+](CCC#N)CCc1nnnn1C ZINC000878639088 590599151 /nfs/dbraw/zinc/59/91/51/590599151.db2.gz AHIFGPTVBNFHBD-UHFFFAOYSA-N 1 2 220.280 0.154 20 30 BCEDLO C=CC[N@H+](CCC#N)CCc1nnnn1C ZINC000878639088 590599153 /nfs/dbraw/zinc/59/91/53/590599153.db2.gz AHIFGPTVBNFHBD-UHFFFAOYSA-N 1 2 220.280 0.154 20 30 BCEDLO C=C[C@@H]1OCC[C@H]1[NH2+]CC(=O)N=S(C)(C)=O ZINC000878675484 590607814 /nfs/dbraw/zinc/60/78/14/590607814.db2.gz HKBKFTFRSIGKOA-BDAKNGLRSA-N 1 2 246.332 0.174 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CC[C@@H](O)C(C)C ZINC000878704808 590611503 /nfs/dbraw/zinc/61/15/03/590611503.db2.gz HAWVAGVCHDRHQK-VXGBXAGGSA-N 1 2 211.305 0.727 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CC[C@@H](O)C(C)C ZINC000878704808 590611502 /nfs/dbraw/zinc/61/15/02/590611502.db2.gz HAWVAGVCHDRHQK-VXGBXAGGSA-N 1 2 211.305 0.727 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@@H+]1CC[C@@H](NC(C)=O)C1 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C#CC1(F)CN(C(=O)[C@@H]2C[C@H]2c2c[nH+]cn2C)C1 ZINC000881938080 591280218 /nfs/dbraw/zinc/28/02/18/591280218.db2.gz WEMXSIRMMKAZEL-NXEZZACHSA-N 1 2 247.273 0.707 20 30 BCEDLO N#Cc1ccccc1OCCO[NH+]=C(N)CO ZINC000883012140 591512726 /nfs/dbraw/zinc/51/27/26/591512726.db2.gz VOOIIAZUXUJGAU-UHFFFAOYSA-N 1 2 235.243 0.428 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)CO[C@H](C)CC)CC1 ZINC000133050340 591761274 /nfs/dbraw/zinc/76/12/74/591761274.db2.gz ANVRYGFGRTZSTR-GFCCVEGCSA-N 1 2 238.331 0.579 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)N1CCCC1 ZINC000884043669 591824218 /nfs/dbraw/zinc/82/42/18/591824218.db2.gz FUOWUJQRORXTCC-VIFPVBQESA-N 1 2 226.276 0.055 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)N[C@H](C)CCC ZINC000884047587 591826413 /nfs/dbraw/zinc/82/64/13/591826413.db2.gz BFLZVHLYZFATHJ-ZJUUUORDSA-N 1 2 242.319 0.738 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)N(C)C1CC1 ZINC000884079768 591845002 /nfs/dbraw/zinc/84/50/02/591845002.db2.gz ALIQCNAPTRRTQB-VIFPVBQESA-N 1 2 226.276 0.054 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)N(C)CC1CC1 ZINC000884096406 591850310 /nfs/dbraw/zinc/85/03/10/591850310.db2.gz USUZCJGANHNXCV-JTQLQIEISA-N 1 2 240.303 0.301 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)N[C@H]1C=CCC1 ZINC000884401278 591925257 /nfs/dbraw/zinc/92/52/57/591925257.db2.gz JYQHDWUQVWJWDI-UWVGGRQHSA-N 1 2 238.287 0.268 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)NCC(C)(C)F ZINC000884450035 591938703 /nfs/dbraw/zinc/93/87/03/591938703.db2.gz VITRLRFGRSWMMH-QMMMGPOBSA-N 1 2 246.282 0.297 20 30 BCEDLO CC(C)CON=C(N)C[NH+]1CCSCC1 ZINC000136080536 592092217 /nfs/dbraw/zinc/09/22/17/592092217.db2.gz RALGMYAGEYYGNY-UHFFFAOYSA-N 1 2 231.365 0.980 20 30 BCEDLO C#CC[NH+](CC#C)C[C@@](C)(O)C(F)F ZINC000886027816 592135342 /nfs/dbraw/zinc/13/53/42/592135342.db2.gz ISVNYANCUYTNTG-SNVBAGLBSA-N 1 2 201.216 0.571 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1C[C@H](O)CC1(C#N)CCC1 ZINC000886243033 592183495 /nfs/dbraw/zinc/18/34/95/592183495.db2.gz MNADYXUBJGVURR-QWHCGFSZSA-N 1 2 248.326 0.765 20 30 BCEDLO 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C#CC1(O)C[NH+](C[C@H]2C[C@@H]3[C@H](C2)C3(F)F)C1 ZINC000934453146 631844007 /nfs/dbraw/zinc/84/40/07/631844007.db2.gz JYTSNBFUWGLMEQ-ILWJIGKKSA-N 1 2 227.254 0.958 20 30 BCEDLO C=CC[N@@H+]1CCO[C@]2(CCN(C(C)=O)C2)C1 ZINC000972199036 631866164 /nfs/dbraw/zinc/86/61/64/631866164.db2.gz YPIQOAQWWIHGCN-GFCCVEGCSA-N 1 2 224.304 0.496 20 30 BCEDLO C=CC[N@H+]1CCO[C@]2(CCN(C(C)=O)C2)C1 ZINC000972199036 631866168 /nfs/dbraw/zinc/86/61/68/631866168.db2.gz YPIQOAQWWIHGCN-GFCCVEGCSA-N 1 2 224.304 0.496 20 30 BCEDLO COC(=O)[C@H]1CCC[N@@H+]1CCO[C@H](C)C#N ZINC000309133944 631903722 /nfs/dbraw/zinc/90/37/22/631903722.db2.gz JRNCYBFMEIYSGG-NXEZZACHSA-N 1 2 226.276 0.552 20 30 BCEDLO COC(=O)[C@H]1CCC[N@H+]1CCO[C@H](C)C#N ZINC000309133944 631903729 /nfs/dbraw/zinc/90/37/29/631903729.db2.gz JRNCYBFMEIYSGG-NXEZZACHSA-N 1 2 226.276 0.552 20 30 BCEDLO C#CC[N@@H+](CCS(C)(=O)=O)C1CCCC1 ZINC000155924435 632119404 /nfs/dbraw/zinc/11/94/04/632119404.db2.gz JFIHTGCLWLVEJB-UHFFFAOYSA-N 1 2 229.345 0.909 20 30 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C#CCC(CC#C)C(=O)NCc1c[nH+]cn1C ZINC000291254222 632652387 /nfs/dbraw/zinc/65/23/87/632652387.db2.gz PCTWAQMDEPPSQD-UHFFFAOYSA-N 1 2 229.283 0.699 20 30 BCEDLO C#C[C@H](C)NC(=O)NCc1c[nH+]cn1C ZINC000292412722 632654537 /nfs/dbraw/zinc/65/45/37/632654537.db2.gz NNAYGNCYEPSAEH-QMMMGPOBSA-N 1 2 206.249 0.241 20 30 BCEDLO C#CCNC(=O)C[NH2+][C@H](C)c1nc(C)cs1 ZINC000309427512 633058196 /nfs/dbraw/zinc/05/81/96/633058196.db2.gz AYUAJYABSSGPNP-SECBINFHSA-N 1 2 237.328 0.852 20 30 BCEDLO C#C[C@@H](C)[NH2+]Cc1nc(Br)nn1C ZINC000894738576 635918777 /nfs/dbraw/zinc/91/87/77/635918777.db2.gz VWBOFNQGUUKHQD-ZCFIWIBFSA-N 1 2 243.108 0.689 20 30 BCEDLO C[C@H](C#N)OCC[N@H+](C)Cc1nccn1C ZINC000304201574 635937106 /nfs/dbraw/zinc/93/71/06/635937106.db2.gz CDIUBFQYQVSOCA-SNVBAGLBSA-N 1 2 222.292 0.781 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+](C)Cc1nccn1C ZINC000304201574 635937112 /nfs/dbraw/zinc/93/71/12/635937112.db2.gz CDIUBFQYQVSOCA-SNVBAGLBSA-N 1 2 222.292 0.781 20 30 BCEDLO O=C1[C@@H]([NH2+]Cc2ccncc2F)CCCN1O 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633852069 /nfs/dbraw/zinc/85/20/69/633852069.db2.gz FWKPERJOGULPSG-QMMMGPOBSA-N 1 2 208.265 0.867 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1nccn1C)[C@H]1CCCO1 ZINC000309544496 633948594 /nfs/dbraw/zinc/94/85/94/633948594.db2.gz ZFUYWCWWWBOSFD-GHMZBOCLSA-N 1 2 219.288 0.691 20 30 BCEDLO NC(Cc1cccnc1)=[NH+]OCC1OCCO1 ZINC000194655202 634328942 /nfs/dbraw/zinc/32/89/42/634328942.db2.gz SALGQIHOTBPJFO-UHFFFAOYSA-N 1 2 237.259 0.286 20 30 BCEDLO C#CC[N@H+]1CCC[C@@H]1CNC(=O)c1ccns1 ZINC001027914204 635212154 /nfs/dbraw/zinc/21/21/54/635212154.db2.gz OLILHAWWEPCLDO-SNVBAGLBSA-N 1 2 249.339 0.971 20 30 BCEDLO C#CC[N@@H+]1CCC[C@@H]1CNC(=O)c1ccns1 ZINC001027914204 635212159 /nfs/dbraw/zinc/21/21/59/635212159.db2.gz OLILHAWWEPCLDO-SNVBAGLBSA-N 1 2 249.339 0.971 20 30 BCEDLO C#CC[N@H+]1CCCN(C(=O)c2cc(C)on2)CC1 ZINC000980670642 635253984 /nfs/dbraw/zinc/25/39/84/635253984.db2.gz CMRXVXBMJBBHSP-UHFFFAOYSA-N 1 2 247.298 0.764 20 30 BCEDLO C#CC[N@@H+]1CCCN(C(=O)c2cc(C)on2)CC1 ZINC000980670642 635253992 /nfs/dbraw/zinc/25/39/92/635253992.db2.gz CMRXVXBMJBBHSP-UHFFFAOYSA-N 1 2 247.298 0.764 20 30 BCEDLO C#CC[N@H+]1CCCN(C(=O)c2cncs2)CC1 ZINC000980778389 635272827 /nfs/dbraw/zinc/27/28/27/635272827.db2.gz ANSNSVDTAHPFJN-UHFFFAOYSA-N 1 2 249.339 0.924 20 30 BCEDLO C#CC[N@@H+]1CCCN(C(=O)c2cncs2)CC1 ZINC000980778389 635272833 /nfs/dbraw/zinc/27/28/33/635272833.db2.gz ANSNSVDTAHPFJN-UHFFFAOYSA-N 1 2 249.339 0.924 20 30 BCEDLO C#CC[N@H+]1CCCN(C(=O)c2cocn2)CC1 ZINC000980830660 635283220 /nfs/dbraw/zinc/28/32/20/635283220.db2.gz BSMOLHMYHMNXRA-UHFFFAOYSA-N 1 2 233.271 0.456 20 30 BCEDLO C#CC[N@@H+]1CCCN(C(=O)c2cocn2)CC1 ZINC000980830660 635283225 /nfs/dbraw/zinc/28/32/25/635283225.db2.gz BSMOLHMYHMNXRA-UHFFFAOYSA-N 1 2 233.271 0.456 20 30 BCEDLO C#CCN(C(=O)[C@H]1C[N@H+](C)CCO1)C(C)C ZINC000928627301 636226090 /nfs/dbraw/zinc/22/60/90/636226090.db2.gz QIXUWEAMZOBMBI-LLVKDONJSA-N 1 2 224.304 0.187 20 30 BCEDLO C#CCN(C(=O)[C@H]1C[N@@H+](C)CCO1)C(C)C ZINC000928627301 636226094 /nfs/dbraw/zinc/22/60/94/636226094.db2.gz QIXUWEAMZOBMBI-LLVKDONJSA-N 1 2 224.304 0.187 20 30 BCEDLO C#C[C@@H]1CCCCN1c1nc(C)[nH+]c(N)n1 ZINC000897360791 636423457 /nfs/dbraw/zinc/42/34/57/636423457.db2.gz QHPCZNIGUNKAQN-SECBINFHSA-N 1 2 217.276 0.754 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N[C@H]1COC[C@H]1C ZINC000928900985 636481571 /nfs/dbraw/zinc/48/15/71/636481571.db2.gz FPQQNGRNOFKYJF-WOPDTQHZSA-N 1 2 236.315 0.235 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N[C@H]1COC[C@H]1C ZINC000928900985 636481575 /nfs/dbraw/zinc/48/15/75/636481575.db2.gz FPQQNGRNOFKYJF-WOPDTQHZSA-N 1 2 236.315 0.235 20 30 BCEDLO N#Cc1ccc(NCC[NH2+]Cc2ccn[nH]2)nc1 ZINC000897398731 636581075 /nfs/dbraw/zinc/58/10/75/636581075.db2.gz OGUUJZDLXBXKTP-UHFFFAOYSA-N 1 2 242.286 0.878 20 30 BCEDLO CN(C(=O)Cc1c[nH+]c[nH]1)C1(C#N)CCC1 ZINC000900354575 637178087 /nfs/dbraw/zinc/17/80/87/637178087.db2.gz GXPPLZRGDIRHCA-UHFFFAOYSA-N 1 2 218.260 0.857 20 30 BCEDLO COC[C@H](C)N[NH+]=C(C)c1c[nH]c(N)n1 ZINC000901210276 637233387 /nfs/dbraw/zinc/23/33/87/637233387.db2.gz JFCOHJZQHWPQFZ-LURJTMIESA-N 1 2 211.269 0.340 20 30 BCEDLO CCn1c[nH+]cc1/C=C/C(=O)c1cnn(C)n1 ZINC000905077875 637580521 /nfs/dbraw/zinc/58/05/21/637580521.db2.gz IETXMQNTGDJDCO-SNAWJCMRSA-N 1 2 231.259 0.928 20 30 BCEDLO C=CC[C@@H]([NH2+]CCN1CCOCC1)C(=O)OC ZINC000905747174 637896860 /nfs/dbraw/zinc/89/68/60/637896860.db2.gz KIIOGULDHCPHLN-LLVKDONJSA-N 1 2 242.319 0.026 20 30 BCEDLO C#CC[N@@H+](CN1CC(=O)N(CC)C1=O)C(C)C ZINC000905747806 637897585 /nfs/dbraw/zinc/89/75/85/637897585.db2.gz CRLCSXFOOIBOIF-UHFFFAOYSA-N 1 2 237.303 0.572 20 30 BCEDLO C#CC[N@H+](CN1CC(=O)N(CC)C1=O)C(C)C ZINC000905747806 637897589 /nfs/dbraw/zinc/89/75/89/637897589.db2.gz CRLCSXFOOIBOIF-UHFFFAOYSA-N 1 2 237.303 0.572 20 30 BCEDLO C=CC[C@H]([NH2+]CC[C@]1(O)CCOC1)C(=O)OC ZINC000905779025 637909186 /nfs/dbraw/zinc/90/91/86/637909186.db2.gz LPQJZTQINUHRBM-JQWIXIFHSA-N 1 2 243.303 0.235 20 30 BCEDLO C=CC[C@@H]([NH2+]CC(C)(C)C(=O)NC)C(=O)OC ZINC000905768640 637922471 /nfs/dbraw/zinc/92/24/71/637922471.db2.gz UNDAOIDDHAMOPO-SECBINFHSA-N 1 2 242.319 0.466 20 30 BCEDLO CC#CC[NH2+]Cc1cn(CCOC2CC2)nn1 ZINC000905830033 637946734 /nfs/dbraw/zinc/94/67/34/637946734.db2.gz JRYUOPODAFOKSF-UHFFFAOYSA-N 1 2 234.303 0.570 20 30 BCEDLO C#CCOCCNC(=O)CNc1cccc[nH+]1 ZINC000907338592 638348366 /nfs/dbraw/zinc/34/83/66/638348366.db2.gz AKBWDSLJQLQIDQ-UHFFFAOYSA-N 1 2 233.271 0.260 20 30 BCEDLO CC1(C)C[C@@]1(C#N)NC(=O)Cc1c[nH]c[nH+]1 ZINC000908297837 638648438 /nfs/dbraw/zinc/64/84/38/638648438.db2.gz AKGJGYLNVLLBCB-NSHDSACASA-N 1 2 218.260 0.761 20 30 BCEDLO CC#CCN(C)C(=O)CNc1cccc[nH+]1 ZINC000908449750 638719957 /nfs/dbraw/zinc/71/99/57/638719957.db2.gz CNFSUMRSTYZKNI-UHFFFAOYSA-N 1 2 217.272 0.975 20 30 BCEDLO C#C[C@@H](CO)NC(=O)c1c(C)cc(C)[nH+]c1C ZINC000908622850 639026749 /nfs/dbraw/zinc/02/67/49/639026749.db2.gz ZWSOLZAMPDFIJH-NSHDSACASA-N 1 2 232.283 0.731 20 30 BCEDLO Cc1cc(C)c(C(=O)N[C@@H](C#N)CO)c(C)[nH+]1 ZINC000909305465 639200776 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ZINC000930884610 639969986 /nfs/dbraw/zinc/96/99/86/639969986.db2.gz GPWZRRVGNVITDF-LLVKDONJSA-N 1 2 244.298 0.760 20 30 BCEDLO C#CCN(C(=O)Cn1cc[nH+]c1)C1CSC1 ZINC000912361952 640039753 /nfs/dbraw/zinc/03/97/53/640039753.db2.gz IAYSTVSVHNRONU-UHFFFAOYSA-N 1 2 235.312 0.460 20 30 BCEDLO C=C(Cl)C[N@H+]1CCC(OC)(OC)[C@H](O)C1 ZINC000931631275 640297737 /nfs/dbraw/zinc/29/77/37/640297737.db2.gz HJEMZTRTSHPGEG-SECBINFHSA-N 1 2 235.711 0.795 20 30 BCEDLO C=C(Cl)C[N@@H+]1CCC(OC)(OC)[C@H](O)C1 ZINC000931631275 640297745 /nfs/dbraw/zinc/29/77/45/640297745.db2.gz HJEMZTRTSHPGEG-SECBINFHSA-N 1 2 235.711 0.795 20 30 BCEDLO C#CC[C@H](COC)NC(=O)CNc1cccc[nH+]1 ZINC000913347956 640356652 /nfs/dbraw/zinc/35/66/52/640356652.db2.gz BGFMYJJNKILUKN-LLVKDONJSA-N 1 2 247.298 0.648 20 30 BCEDLO C#CC[C@H](CCOC)NC(=O)Cc1c[nH]c[nH+]1 ZINC000913348161 640356758 /nfs/dbraw/zinc/35/67/58/640356758.db2.gz HMGAKWAKFRTPOM-SNVBAGLBSA-N 1 2 235.287 0.497 20 30 BCEDLO C#CC[C@@H](CCOC)NC(=O)Cc1c[nH]c[nH+]1 ZINC000913348160 640357615 /nfs/dbraw/zinc/35/76/15/640357615.db2.gz HMGAKWAKFRTPOM-JTQLQIEISA-N 1 2 235.287 0.497 20 30 BCEDLO O=C(C#CC1CC1)N1CC[NH2+][C@@H](c2cn[nH]c2)C1 ZINC000913452361 640372520 /nfs/dbraw/zinc/37/25/20/640372520.db2.gz BJYPBUJWMAEQCT-GFCCVEGCSA-N 1 2 244.298 0.296 20 30 BCEDLO C[C@@H](C#N)C(=O)N1CC[NH2+][C@H](c2cn[nH]c2)C1 ZINC000913448321 640373726 /nfs/dbraw/zinc/37/37/26/640373726.db2.gz SUJCBUCWZRXDIM-WPRPVWTQSA-N 1 2 233.275 0.042 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)C2=COCCO2)C1 ZINC001030071794 640575497 /nfs/dbraw/zinc/57/54/97/640575497.db2.gz RSMZEDZXSHMAHR-UHFFFAOYSA-N 1 2 238.287 0.251 20 30 BCEDLO N#CCC[NH+]1CCC([C@@H]2COC(=O)N2)CC1 ZINC000932784299 640609483 /nfs/dbraw/zinc/60/94/83/640609483.db2.gz HYFDDIKNXYSSAQ-JTQLQIEISA-N 1 2 223.276 0.720 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2ccncc2F)C1 ZINC001030178001 640663009 /nfs/dbraw/zinc/66/30/09/640663009.db2.gz DXYXTUVPFGKRPK-UHFFFAOYSA-N 1 2 247.273 0.658 20 30 BCEDLO C=CC[N@@H+](CCCC(=O)NC)CC(=O)OCC ZINC000157410754 640673546 /nfs/dbraw/zinc/67/35/46/640673546.db2.gz NVUGMSIPPKHHOX-UHFFFAOYSA-N 1 2 242.319 0.564 20 30 BCEDLO C=CC[N@H+](CCCC(=O)NC)CC(=O)OCC ZINC000157410754 640673549 /nfs/dbraw/zinc/67/35/49/640673549.db2.gz NVUGMSIPPKHHOX-UHFFFAOYSA-N 1 2 242.319 0.564 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCOC[C@H]1CC1CC1 ZINC000933212883 640682740 /nfs/dbraw/zinc/68/27/40/640682740.db2.gz JWIPPEBVIKSUQZ-GFCCVEGCSA-N 1 2 238.331 0.790 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCOC[C@H]1CC1CC1 ZINC000933212883 640682744 /nfs/dbraw/zinc/68/27/44/640682744.db2.gz JWIPPEBVIKSUQZ-GFCCVEGCSA-N 1 2 238.331 0.790 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2cc[nH]c(=O)c2)C1 ZINC001030210263 640685494 /nfs/dbraw/zinc/68/54/94/640685494.db2.gz OMOMPOZBCZAUHQ-UHFFFAOYSA-N 1 2 245.282 0.225 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)C2=CCOCC2)C1 ZINC001030245356 640703628 /nfs/dbraw/zinc/70/36/28/640703628.db2.gz ZQNOXMIVJYGFEC-UHFFFAOYSA-N 1 2 234.299 0.157 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)c2ccnn2CC)C1 ZINC001030247397 640706304 /nfs/dbraw/zinc/70/63/04/640706304.db2.gz GCGUOOSZYHEBAS-UHFFFAOYSA-N 1 2 248.330 0.893 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2ccnn2CC)C1 ZINC001030247578 640706391 /nfs/dbraw/zinc/70/63/91/640706391.db2.gz MWCXKILWSUOQCL-UHFFFAOYSA-N 1 2 246.314 0.340 20 30 BCEDLO C#CCC[N@@H+]1CCO[C@H](c2ccnn2C)C1 ZINC000933544960 640725450 /nfs/dbraw/zinc/72/54/50/640725450.db2.gz SYCOIKDXSTWLCA-LBPRGKRZSA-N 1 2 219.288 0.817 20 30 BCEDLO C#CCC[N@H+]1CCO[C@H](c2ccnn2C)C1 ZINC000933544960 640725453 /nfs/dbraw/zinc/72/54/53/640725453.db2.gz SYCOIKDXSTWLCA-LBPRGKRZSA-N 1 2 219.288 0.817 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2ccncc2C)C1 ZINC001030283772 640728636 /nfs/dbraw/zinc/72/86/36/640728636.db2.gz DKIYTNYSXBJYSH-UHFFFAOYSA-N 1 2 243.310 0.827 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)[C@@H]2CO[C@H](C)C2)C1 ZINC001030557324 640910874 /nfs/dbraw/zinc/91/08/74/640910874.db2.gz KIDMPDUXJBRBTE-MNOVXSKESA-N 1 2 238.331 0.788 20 30 BCEDLO C#CC1(O)C[NH+](CCCOCC(F)(F)F)C1 ZINC000934445841 641147192 /nfs/dbraw/zinc/14/71/92/641147192.db2.gz WQGDEEFBIGHUII-UHFFFAOYSA-N 1 2 237.221 0.635 20 30 BCEDLO C#CC1(O)C[NH+](C[C@H](OCC)C2CC2)C1 ZINC000934453852 641150681 /nfs/dbraw/zinc/15/06/81/641150681.db2.gz RWFBUYUHNCVPIJ-NSHDSACASA-N 1 2 209.289 0.481 20 30 BCEDLO C#CCCC[NH2+][C@@](C)(Cn1cccn1)C(=O)OC ZINC000934717868 641254866 /nfs/dbraw/zinc/25/48/66/641254866.db2.gz NHUYEODALPKSFD-ZDUSSCGKSA-N 1 2 249.314 0.818 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2c[nH]nc2C)C1 ZINC001030769831 641344031 /nfs/dbraw/zinc/34/40/31/641344031.db2.gz XNEJZDXAQMRRAU-UHFFFAOYSA-N 1 2 232.287 0.155 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)Cc2cnoc2)C1 ZINC001030828920 641372397 /nfs/dbraw/zinc/37/23/97/641372397.db2.gz XICSCWQBKNMNRF-UHFFFAOYSA-N 1 2 235.287 0.594 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)[C@@H]2CC[C@@H](F)C2)C1 ZINC001030856492 641385382 /nfs/dbraw/zinc/38/53/82/641385382.db2.gz TZVWSHZTCKYMOU-GHMZBOCLSA-N 1 2 238.306 0.948 20 30 BCEDLO C=C(C)CC[NH+]1CC(NC(=O)c2nnc[nH]2)C1 ZINC001031121869 641718731 /nfs/dbraw/zinc/71/87/31/641718731.db2.gz PCQGFQPKYBQFIC-UHFFFAOYSA-N 1 2 235.291 0.185 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2ccnc(C)c2)C1 ZINC001031128228 641724274 /nfs/dbraw/zinc/72/42/74/641724274.db2.gz GKEMAHHVALMMKD-UHFFFAOYSA-N 1 2 243.310 0.827 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)[C@@H]2CCO[C@H]2C)C1 ZINC001031150713 641738990 /nfs/dbraw/zinc/73/89/90/641738990.db2.gz NBRZDIBWTCGOLL-CMPLNLGQSA-N 1 2 236.315 0.235 20 30 BCEDLO C=CCNC(=S)NC[C@@H](C)[NH+]1CCOCC1 ZINC000914705359 641755525 /nfs/dbraw/zinc/75/55/25/641755525.db2.gz ULBJCNZEZVOMII-SNVBAGLBSA-N 1 2 243.376 0.357 20 30 BCEDLO S=C(NN=C1C[NH+]2CCC1CC2)NC1CC1 ZINC000915047871 641794318 /nfs/dbraw/zinc/79/43/18/641794318.db2.gz GERSNCSLCASHEG-UHFFFAOYSA-N 1 2 238.360 0.695 20 30 BCEDLO C=CCC[NH+]1CCN(C(=O)c2[nH]nnc2C)CC1 ZINC000949599572 641845627 /nfs/dbraw/zinc/84/56/27/641845627.db2.gz OHXOUFOMYSYWFW-UHFFFAOYSA-N 1 2 249.318 0.447 20 30 BCEDLO C=CC[N@H+]1CCC[C@@H](NC(=O)c2cnn[nH]2)[C@H]1C ZINC000993547077 641875920 /nfs/dbraw/zinc/87/59/20/641875920.db2.gz YEESLWBMFQGMAP-NXEZZACHSA-N 1 2 249.318 0.573 20 30 BCEDLO C=CC[N@@H+]1CCC[C@@H](NC(=O)c2cnn[nH]2)[C@H]1C ZINC000993547077 641875924 /nfs/dbraw/zinc/87/59/24/641875924.db2.gz YEESLWBMFQGMAP-NXEZZACHSA-N 1 2 249.318 0.573 20 30 BCEDLO C=CC[N@@H+](C)CN1C[C@](C)(COC)CC1=O ZINC000154958130 642329267 /nfs/dbraw/zinc/32/92/67/642329267.db2.gz OVKDAXFDDAOOIC-GFCCVEGCSA-N 1 2 226.320 0.947 20 30 BCEDLO C=CC[N@H+](C)CN1C[C@](C)(COC)CC1=O ZINC000154958130 642329271 /nfs/dbraw/zinc/32/92/71/642329271.db2.gz OVKDAXFDDAOOIC-GFCCVEGCSA-N 1 2 226.320 0.947 20 30 BCEDLO C#CCC[NH+]1CCN(C(=O)c2cc(C)no2)CC1 ZINC000064442526 642656463 /nfs/dbraw/zinc/65/64/63/642656463.db2.gz OXQAAZCKIVAVJU-UHFFFAOYSA-N 1 2 247.298 0.764 20 30 BCEDLO C=CC[N@@H+]1CCC[C@H](NC(=O)c2cn[nH]n2)C1 ZINC001007756933 642829577 /nfs/dbraw/zinc/82/95/77/642829577.db2.gz WVZGIAKFDVSJGL-VIFPVBQESA-N 1 2 235.291 0.185 20 30 BCEDLO C=CC[N@H+]1CCC[C@H](NC(=O)c2cn[nH]n2)C1 ZINC001007756933 642829580 /nfs/dbraw/zinc/82/95/80/642829580.db2.gz WVZGIAKFDVSJGL-VIFPVBQESA-N 1 2 235.291 0.185 20 30 BCEDLO C=CC[N@@H+]1CCC[C@H](NC(=O)c2cnn[nH]2)C1 ZINC001007756933 642829583 /nfs/dbraw/zinc/82/95/83/642829583.db2.gz WVZGIAKFDVSJGL-VIFPVBQESA-N 1 2 235.291 0.185 20 30 BCEDLO C=CC[N@H+]1CCC[C@H](NC(=O)c2cnn[nH]2)C1 ZINC001007756933 642829584 /nfs/dbraw/zinc/82/95/84/642829584.db2.gz WVZGIAKFDVSJGL-VIFPVBQESA-N 1 2 235.291 0.185 20 30 BCEDLO N#CCN1CCC[C@H](NC(=O)Cc2[nH]cc[nH+]2)C1 ZINC001008978179 642836284 /nfs/dbraw/zinc/83/62/84/642836284.db2.gz DSCAJHBSWFMKMV-JTQLQIEISA-N 1 2 247.302 0.056 20 30 BCEDLO C=CC[N@@H+]1CC[C@H](NC(=O)c2cnns2)C1 ZINC001010315631 642856981 /nfs/dbraw/zinc/85/69/81/642856981.db2.gz BFLFKLHVAAHDHX-QMMMGPOBSA-N 1 2 238.316 0.528 20 30 BCEDLO C=CC[N@H+]1CC[C@H](NC(=O)c2cnns2)C1 ZINC001010315631 642856986 /nfs/dbraw/zinc/85/69/86/642856986.db2.gz BFLFKLHVAAHDHX-QMMMGPOBSA-N 1 2 238.316 0.528 20 30 BCEDLO C#CC[N@H+]1CC[C@@H](NC(=O)c2cnc(C)s2)C1 ZINC001010352298 642859544 /nfs/dbraw/zinc/85/95/44/642859544.db2.gz FHLYMSLYKGMEEZ-SNVBAGLBSA-N 1 2 249.339 0.889 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H](NC(=O)c2cnc(C)s2)C1 ZINC001010352298 642859546 /nfs/dbraw/zinc/85/95/46/642859546.db2.gz FHLYMSLYKGMEEZ-SNVBAGLBSA-N 1 2 249.339 0.889 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H](NC(=O)c2cncs2)C1 ZINC001010337743 642860226 /nfs/dbraw/zinc/86/02/26/642860226.db2.gz LATOUNAWESAWIN-JTQLQIEISA-N 1 2 249.339 0.971 20 30 BCEDLO CC#CC[N@H+]1CC[C@H](NC(=O)c2cncs2)C1 ZINC001010337743 642860228 /nfs/dbraw/zinc/86/02/28/642860228.db2.gz LATOUNAWESAWIN-JTQLQIEISA-N 1 2 249.339 0.971 20 30 BCEDLO C#CC[N@H+]1CC[C@H](NC(=O)c2ocnc2C)C1 ZINC001010441572 642865677 /nfs/dbraw/zinc/86/56/77/642865677.db2.gz KFVOMOGEOBCUQU-JTQLQIEISA-N 1 2 233.271 0.420 20 30 BCEDLO C#CC[N@@H+]1CC[C@H](NC(=O)c2ocnc2C)C1 ZINC001010441572 642865681 /nfs/dbraw/zinc/86/56/81/642865681.db2.gz KFVOMOGEOBCUQU-JTQLQIEISA-N 1 2 233.271 0.420 20 30 BCEDLO C#CC[N@H+]1CC[C@@H](NC(=O)Cn2cncc2C)C1 ZINC001015285731 642898459 /nfs/dbraw/zinc/89/84/59/642898459.db2.gz JEIAJYJCOYBLAC-GFCCVEGCSA-N 1 2 246.314 0.015 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H](NC(=O)Cn2cncc2C)C1 ZINC001015285731 642898463 /nfs/dbraw/zinc/89/84/63/642898463.db2.gz JEIAJYJCOYBLAC-GFCCVEGCSA-N 1 2 246.314 0.015 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H](NC(=O)c2nccs2)C1 ZINC001015892059 642944860 /nfs/dbraw/zinc/94/48/60/642944860.db2.gz WXRKWAKKJUVGPE-JTQLQIEISA-N 1 2 249.339 0.971 20 30 BCEDLO CC#CC[N@H+]1CC[C@H](NC(=O)c2nccs2)C1 ZINC001015892059 642944866 /nfs/dbraw/zinc/94/48/66/642944866.db2.gz WXRKWAKKJUVGPE-JTQLQIEISA-N 1 2 249.339 0.971 20 30 BCEDLO CC#CC[N@H+]1CC[C@H](NC(=O)C[NH+]2CCCC2)C1 ZINC001016260774 642952024 /nfs/dbraw/zinc/95/20/24/642952024.db2.gz HLGNNJUZCYGJOM-ZDUSSCGKSA-N 1 2 249.358 0.296 20 30 BCEDLO C#CC[N@H+]1C[C@H]2CC[C@@H](C1)N2C(=O)[C@H]1CCOC1 ZINC001017399998 642972372 /nfs/dbraw/zinc/97/23/72/642972372.db2.gz NJSWKZHLTSNKKA-RWMBFGLXSA-N 1 2 248.326 0.331 20 30 BCEDLO C#CC[N@@H+]1C[C@H]2CC[C@@H](C1)N2C(=O)[C@H]1CCOC1 ZINC001017399998 642972390 /nfs/dbraw/zinc/97/23/90/642972390.db2.gz NJSWKZHLTSNKKA-RWMBFGLXSA-N 1 2 248.326 0.331 20 30 BCEDLO COCCOCCO[NH+]=C(N)c1ccccc1 ZINC000183234945 643097740 /nfs/dbraw/zinc/09/77/40/643097740.db2.gz SPLYMOHOIUZODB-UHFFFAOYSA-N 1 2 238.287 0.987 20 30 BCEDLO C#CC[NH2+][C@H]1C[C@H](NC(=O)c2[nH]ncc2F)C1 ZINC001020556923 643193563 /nfs/dbraw/zinc/19/35/63/643193563.db2.gz BARWUEJFGWBQDO-ZKCHVHJHSA-N 1 2 236.250 0.032 20 30 BCEDLO C=CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1ccn[nH]1 ZINC001032287972 643450901 /nfs/dbraw/zinc/45/09/01/643450901.db2.gz DNLGHSVINUCIII-UWVGGRQHSA-N 1 2 232.287 0.494 20 30 BCEDLO C=CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1ccn[nH]1 ZINC001032287972 643450908 /nfs/dbraw/zinc/45/09/08/643450908.db2.gz DNLGHSVINUCIII-UWVGGRQHSA-N 1 2 232.287 0.494 20 30 BCEDLO C=CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cc[nH]n1 ZINC001032287972 643450913 /nfs/dbraw/zinc/45/09/13/643450913.db2.gz DNLGHSVINUCIII-UWVGGRQHSA-N 1 2 232.287 0.494 20 30 BCEDLO C=CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cc[nH]n1 ZINC001032287972 643450919 /nfs/dbraw/zinc/45/09/19/643450919.db2.gz DNLGHSVINUCIII-UWVGGRQHSA-N 1 2 232.287 0.494 20 30 BCEDLO C#CCC[NH+]1CCN(C(=O)c2cc(C)n[nH]2)CC1 ZINC000068444340 643631579 /nfs/dbraw/zinc/63/15/79/643631579.db2.gz MVQDHXPFHCRJSY-UHFFFAOYSA-N 1 2 246.314 0.499 20 30 BCEDLO C#CCC[NH+]1CCN(C(=O)c2cc(C)[nH]n2)CC1 ZINC000068444340 643631583 /nfs/dbraw/zinc/63/15/83/643631583.db2.gz MVQDHXPFHCRJSY-UHFFFAOYSA-N 1 2 246.314 0.499 20 30 BCEDLO C=C(C)C[C@@H](CO)NC(=O)Cn1cc[nH+]c1 ZINC000922737595 644079956 /nfs/dbraw/zinc/07/99/56/644079956.db2.gz SJNDPHLPVQBJTN-JTQLQIEISA-N 1 2 223.276 0.326 20 30 BCEDLO C=C(C)C[C@@H](CO)NC(=O)Cc1c[nH]c[nH+]1 ZINC000922751801 644084763 /nfs/dbraw/zinc/08/47/63/644084763.db2.gz WCJSDFAYBQPMLU-JTQLQIEISA-N 1 2 223.276 0.396 20 30 BCEDLO C#CCO[C@H](C)C(=O)OCc1ccc(N)[nH+]c1 ZINC000922773856 644092223 /nfs/dbraw/zinc/09/22/23/644092223.db2.gz OKFAETJJIJTIHX-SECBINFHSA-N 1 2 234.255 0.745 20 30 BCEDLO C#CC[N@H+]1CCC[C@@H](NC(=O)C2CC(=O)C2)C1 ZINC000923565858 644503981 /nfs/dbraw/zinc/50/39/81/644503981.db2.gz GVKMBWZXFUOYSZ-LLVKDONJSA-N 1 2 234.299 0.179 20 30 BCEDLO C#CC[N@@H+]1CCC[C@@H](NC(=O)C2CC(=O)C2)C1 ZINC000923565858 644503983 /nfs/dbraw/zinc/50/39/83/644503983.db2.gz GVKMBWZXFUOYSZ-LLVKDONJSA-N 1 2 234.299 0.179 20 30 BCEDLO C#CCN1CCN(C(=O)CCc2[nH]cc[nH+]2)CC1 ZINC000806621971 644853462 /nfs/dbraw/zinc/85/34/62/644853462.db2.gz XLMXBBQWDWMXMX-UHFFFAOYSA-N 1 2 246.314 0.120 20 30 BCEDLO C#CCNC(=O)C[N@H+]1CCC[C@](C)(F)C1 ZINC000830206413 645117059 /nfs/dbraw/zinc/11/70/59/645117059.db2.gz LDOFYWWNWGQLDU-NSHDSACASA-N 1 2 212.268 0.560 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1CCC[C@](C)(F)C1 ZINC000830206413 645117066 /nfs/dbraw/zinc/11/70/66/645117066.db2.gz LDOFYWWNWGQLDU-NSHDSACASA-N 1 2 212.268 0.560 20 30 BCEDLO CC(C)CON=Cc1c[nH+]c(N)nc1N ZINC000842527867 645246213 /nfs/dbraw/zinc/24/62/13/645246213.db2.gz FHNFOTKFEAADDZ-UHFFFAOYSA-N 1 2 209.253 0.648 20 30 BCEDLO C=CC[C@@H](C(=O)OC)N1CCc2[nH+]c[nH]c2C1 ZINC000878627929 645822024 /nfs/dbraw/zinc/82/20/24/645822024.db2.gz BZQLHAZLZQXQNC-NSHDSACASA-N 1 2 235.287 0.886 20 30 BCEDLO C#CCC1(O)CC[NH+](Cc2nccn2C)CC1 ZINC000880479144 645832690 /nfs/dbraw/zinc/83/26/90/645832690.db2.gz KRTRMMPVYPOUON-UHFFFAOYSA-N 1 2 233.315 0.770 20 30 BCEDLO C[N@@H+](CC(=O)NC(C)(C)C)C[C@H](O)CC#N ZINC000929231735 646025502 /nfs/dbraw/zinc/02/55/02/646025502.db2.gz INXGKAKYPLZRMY-SECBINFHSA-N 1 2 227.308 0.107 20 30 BCEDLO C[N@H+](CC(=O)NC(C)(C)C)C[C@H](O)CC#N ZINC000929231735 646025509 /nfs/dbraw/zinc/02/55/09/646025509.db2.gz INXGKAKYPLZRMY-SECBINFHSA-N 1 2 227.308 0.107 20 30 BCEDLO CCOC(=O)C[N@H+](CC(C)C)C[C@H](O)CC#N ZINC000929357285 646094058 /nfs/dbraw/zinc/09/40/58/646094058.db2.gz BZIJKXSNRKTSQX-LLVKDONJSA-N 1 2 242.319 0.782 20 30 BCEDLO CCOC(=O)C[N@@H+](CC(C)C)C[C@H](O)CC#N ZINC000929357285 646094062 /nfs/dbraw/zinc/09/40/62/646094062.db2.gz BZIJKXSNRKTSQX-LLVKDONJSA-N 1 2 242.319 0.782 20 30 BCEDLO CC[N@H+](CCC#N)C[C@@H](O)C1(O)CCC1 ZINC000929775075 646302641 /nfs/dbraw/zinc/30/26/41/646302641.db2.gz HVQKJAYERKMEPR-SNVBAGLBSA-N 1 2 212.293 0.498 20 30 BCEDLO CC[N@@H+](CCC#N)C[C@@H](O)C1(O)CCC1 ZINC000929775075 646302644 /nfs/dbraw/zinc/30/26/44/646302644.db2.gz HVQKJAYERKMEPR-SNVBAGLBSA-N 1 2 212.293 0.498 20 30 BCEDLO CC[N@H+](CCC#N)C[C@H](O)C1(O)CCOCC1 ZINC000929775319 646303890 /nfs/dbraw/zinc/30/38/90/646303890.db2.gz KKHQSWKFVXISMM-NSHDSACASA-N 1 2 242.319 0.124 20 30 BCEDLO CC[N@@H+](CCC#N)C[C@H](O)C1(O)CCOCC1 ZINC000929775319 646303895 /nfs/dbraw/zinc/30/38/95/646303895.db2.gz KKHQSWKFVXISMM-NSHDSACASA-N 1 2 242.319 0.124 20 30 BCEDLO C[N@H+](CCC#N)C[C@@H](O)C1(O)CCCC1 ZINC000929809693 646324109 /nfs/dbraw/zinc/32/41/09/646324109.db2.gz RRBNWOSYQRWLST-SNVBAGLBSA-N 1 2 212.293 0.498 20 30 BCEDLO C[N@@H+](CCC#N)C[C@@H](O)C1(O)CCCC1 ZINC000929809693 646324112 /nfs/dbraw/zinc/32/41/12/646324112.db2.gz RRBNWOSYQRWLST-SNVBAGLBSA-N 1 2 212.293 0.498 20 30 BCEDLO C[C@H](CC#N)[N@H+](C)C[C@@H](O)C1(O)CCC1 ZINC000929832931 646348901 /nfs/dbraw/zinc/34/89/01/646348901.db2.gz VWOUURCUWXCGSY-NXEZZACHSA-N 1 2 212.293 0.496 20 30 BCEDLO C[C@H](CC#N)[N@@H+](C)C[C@@H](O)C1(O)CCC1 ZINC000929832931 646348906 /nfs/dbraw/zinc/34/89/06/646348906.db2.gz VWOUURCUWXCGSY-NXEZZACHSA-N 1 2 212.293 0.496 20 30 BCEDLO C[C@@H](CC#N)[N@H+](C)C[C@@H](O)C1(O)CCOCC1 ZINC000929830793 646345712 /nfs/dbraw/zinc/34/57/12/646345712.db2.gz IVAVIFQWXVGSFH-WDEREUQCSA-N 1 2 242.319 0.123 20 30 BCEDLO C[C@@H](CC#N)[N@@H+](C)C[C@@H](O)C1(O)CCOCC1 ZINC000929830793 646345716 /nfs/dbraw/zinc/34/57/16/646345716.db2.gz IVAVIFQWXVGSFH-WDEREUQCSA-N 1 2 242.319 0.123 20 30 BCEDLO C[C@@H](CC#N)[N@H+](C)C[C@H](O)C1(O)CCCC1 ZINC000929831425 646346154 /nfs/dbraw/zinc/34/61/54/646346154.db2.gz NZDMVWDHPGWFKC-QWRGUYRKSA-N 1 2 226.320 0.886 20 30 BCEDLO C[C@@H](CC#N)[N@@H+](C)C[C@H](O)C1(O)CCCC1 ZINC000929831425 646346161 /nfs/dbraw/zinc/34/61/61/646346161.db2.gz NZDMVWDHPGWFKC-QWRGUYRKSA-N 1 2 226.320 0.886 20 30 BCEDLO C[C@@H](CC#N)[N@H+](C)C[C@H](O)C1(O)CCOCC1 ZINC000929830791 646347919 /nfs/dbraw/zinc/34/79/19/646347919.db2.gz IVAVIFQWXVGSFH-QWRGUYRKSA-N 1 2 242.319 0.123 20 30 BCEDLO C[C@@H](CC#N)[N@@H+](C)C[C@H](O)C1(O)CCOCC1 ZINC000929830791 646347923 /nfs/dbraw/zinc/34/79/23/646347923.db2.gz IVAVIFQWXVGSFH-QWRGUYRKSA-N 1 2 242.319 0.123 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1ccsn1 ZINC001038390972 711825991 /nfs/dbraw/zinc/82/59/91/711825991.db2.gz LGSIIKRPEBPTFZ-VIFPVBQESA-N 1 2 235.312 0.580 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1ccsn1 ZINC001038390972 711825992 /nfs/dbraw/zinc/82/59/92/711825992.db2.gz LGSIIKRPEBPTFZ-VIFPVBQESA-N 1 2 235.312 0.580 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1ccsn1 ZINC001038390971 711826005 /nfs/dbraw/zinc/82/60/05/711826005.db2.gz LGSIIKRPEBPTFZ-SECBINFHSA-N 1 2 235.312 0.580 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccsn1 ZINC001038390971 711826006 /nfs/dbraw/zinc/82/60/06/711826006.db2.gz LGSIIKRPEBPTFZ-SECBINFHSA-N 1 2 235.312 0.580 20 30 BCEDLO C=C1CC(C)(C(=O)N(C)C2C[NH+](CCO)C2)C1 ZINC001043811496 711955134 /nfs/dbraw/zinc/95/51/34/711955134.db2.gz QZOVMGNMJIRYGA-UHFFFAOYSA-N 1 2 238.331 0.478 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cccnc1 ZINC001038016277 712897975 /nfs/dbraw/zinc/89/79/75/712897975.db2.gz NMVQCIDHHNSHOF-CYBMUJFWSA-N 1 2 243.310 0.909 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1cccnc1 ZINC001038016277 712897976 /nfs/dbraw/zinc/89/79/76/712897976.db2.gz NMVQCIDHHNSHOF-CYBMUJFWSA-N 1 2 243.310 0.909 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cnccn1 ZINC001038021456 712898756 /nfs/dbraw/zinc/89/87/56/712898756.db2.gz ONBWDTCWFHZZCN-LLVKDONJSA-N 1 2 244.298 0.304 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1cnccn1 ZINC001038021456 712898757 /nfs/dbraw/zinc/89/87/57/712898757.db2.gz ONBWDTCWFHZZCN-LLVKDONJSA-N 1 2 244.298 0.304 20 30 BCEDLO C#C[C@H]([NH2+]Cc1cn(C)nn1)[C@@H]1CCCO1 ZINC000381497901 710646854 /nfs/dbraw/zinc/64/68/54/710646854.db2.gz BQIRVTBCWNBHEB-QWRGUYRKSA-N 1 2 220.276 0.086 20 30 BCEDLO C=CCS(=O)(=O)CC[NH2+]Cc1nccn1C ZINC000381506235 710649258 /nfs/dbraw/zinc/64/92/58/710649258.db2.gz SIKGHZLBKZKOHW-UHFFFAOYSA-N 1 2 243.332 0.111 20 30 BCEDLO C=CCS(=O)(=O)CC[NH2+]Cc1cn(C)cn1 ZINC000381514651 710650572 /nfs/dbraw/zinc/65/05/72/710650572.db2.gz ZKSLUBSMVZUIFM-UHFFFAOYSA-N 1 2 243.332 0.111 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1cncn1C ZINC001038477793 710689585 /nfs/dbraw/zinc/68/95/85/710689585.db2.gz RADIQQWRKULXDB-NSHDSACASA-N 1 2 246.314 0.248 20 30 BCEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1cncn1C ZINC001038477793 710689587 /nfs/dbraw/zinc/68/95/87/710689587.db2.gz RADIQQWRKULXDB-NSHDSACASA-N 1 2 246.314 0.248 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cncc(F)c1 ZINC001038159273 710677337 /nfs/dbraw/zinc/67/73/37/710677337.db2.gz WDVNKJIJVXXWLA-LBPRGKRZSA-N 1 2 247.273 0.658 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cncc(F)c1 ZINC001038159273 710677339 /nfs/dbraw/zinc/67/73/39/710677339.db2.gz WDVNKJIJVXXWLA-LBPRGKRZSA-N 1 2 247.273 0.658 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cnnc(C)c1 ZINC001038194642 710679407 /nfs/dbraw/zinc/67/94/07/710679407.db2.gz COHRFRCCULZGKG-LBPRGKRZSA-N 1 2 244.298 0.222 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cnnc(C)c1 ZINC001038194642 710679410 /nfs/dbraw/zinc/67/94/10/710679410.db2.gz COHRFRCCULZGKG-LBPRGKRZSA-N 1 2 244.298 0.222 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1[nH]ccc1C ZINC001038211700 710679713 /nfs/dbraw/zinc/67/97/13/710679713.db2.gz MSQVWQXVHLQGLE-LLVKDONJSA-N 1 2 231.299 0.760 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1[nH]ccc1C ZINC001038211700 710679717 /nfs/dbraw/zinc/67/97/17/710679717.db2.gz MSQVWQXVHLQGLE-LLVKDONJSA-N 1 2 231.299 0.760 20 30 BCEDLO C#CCC[N@H+]1CC[C@@H]1CNC(=O)c1ccns1 ZINC001038307307 710682776 /nfs/dbraw/zinc/68/27/76/710682776.db2.gz AFCNKUMQKDQMSO-SNVBAGLBSA-N 1 2 249.339 0.971 20 30 BCEDLO C#CCC[N@@H+]1CC[C@@H]1CNC(=O)c1ccns1 ZINC001038307307 710682777 /nfs/dbraw/zinc/68/27/77/710682777.db2.gz AFCNKUMQKDQMSO-SNVBAGLBSA-N 1 2 249.339 0.971 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)[C@]12C[C@H]1COC2 ZINC001038277138 710682808 /nfs/dbraw/zinc/68/28/08/710682808.db2.gz ZYFZCWNIXMLJDS-OBJOEFQTSA-N 1 2 248.326 0.237 20 30 BCEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)[C@]12C[C@H]1COC2 ZINC001038277138 710682809 /nfs/dbraw/zinc/68/28/09/710682809.db2.gz ZYFZCWNIXMLJDS-OBJOEFQTSA-N 1 2 248.326 0.237 20 30 BCEDLO C#CCNC(=O)C[NH2+][C@@H](C)c1ncc(C)s1 ZINC000381747657 710699713 /nfs/dbraw/zinc/69/97/13/710699713.db2.gz QIVDHKDBYZYHCC-VIFPVBQESA-N 1 2 237.328 0.852 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@@H]1CCO[C@H]1C=C ZINC001038707212 710702044 /nfs/dbraw/zinc/70/20/44/710702044.db2.gz DLJVMFIGWXPTBL-XQQFMLRXSA-N 1 2 248.326 0.401 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@@H]1CCO[C@H]1C=C ZINC001038707212 710702051 /nfs/dbraw/zinc/70/20/51/710702051.db2.gz DLJVMFIGWXPTBL-XQQFMLRXSA-N 1 2 248.326 0.401 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1c(C)n[nH]c1C ZINC001038813670 710707415 /nfs/dbraw/zinc/70/74/15/710707415.db2.gz FGXOICWKUPFGJA-NSHDSACASA-N 1 2 246.314 0.464 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1c(C)n[nH]c1C ZINC001038813670 710707417 /nfs/dbraw/zinc/70/74/17/710707417.db2.gz FGXOICWKUPFGJA-NSHDSACASA-N 1 2 246.314 0.464 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ncccn1 ZINC001038833694 710710231 /nfs/dbraw/zinc/71/02/31/710710231.db2.gz SKORIWRAKLJPST-LLVKDONJSA-N 1 2 244.298 0.304 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1ncccn1 ZINC001038833694 710710235 /nfs/dbraw/zinc/71/02/35/710710235.db2.gz SKORIWRAKLJPST-LLVKDONJSA-N 1 2 244.298 0.304 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1ccncn1 ZINC001038825746 710710790 /nfs/dbraw/zinc/71/07/90/710710790.db2.gz GIXVGMXAUDUCHT-NSHDSACASA-N 1 2 244.298 0.304 20 30 BCEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1ccncn1 ZINC001038825746 710710793 /nfs/dbraw/zinc/71/07/93/710710793.db2.gz GIXVGMXAUDUCHT-NSHDSACASA-N 1 2 244.298 0.304 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1[nH]cnc1C ZINC001039082845 710719712 /nfs/dbraw/zinc/71/97/12/710719712.db2.gz RSZYYOMYYBZPET-SNVBAGLBSA-N 1 2 232.287 0.155 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1[nH]cnc1C ZINC001039082845 710719714 /nfs/dbraw/zinc/71/97/14/710719714.db2.gz RSZYYOMYYBZPET-SNVBAGLBSA-N 1 2 232.287 0.155 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)c2ccc[nH]2)C1 ZINC001042472625 710785771 /nfs/dbraw/zinc/78/57/71/710785771.db2.gz XXCZRVCZXQCVBQ-UHFFFAOYSA-N 1 2 231.299 0.794 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)c2cc(C)n[nH]2)C1 ZINC001042516443 710789855 /nfs/dbraw/zinc/78/98/55/710789855.db2.gz RCJDJONNKYJCJJ-UHFFFAOYSA-N 1 2 246.314 0.498 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)Cc2cccnc2)C1 ZINC001042618450 710794269 /nfs/dbraw/zinc/79/42/69/710794269.db2.gz IIQXJUBWPZLEEV-UHFFFAOYSA-N 1 2 245.326 0.953 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)c2ncc[nH]2)C1 ZINC001042697780 710798224 /nfs/dbraw/zinc/79/82/24/710798224.db2.gz GJTZWWQKDMSAFV-UHFFFAOYSA-N 1 2 232.287 0.189 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)c2cc[nH]c2)C1 ZINC001042763097 710798544 /nfs/dbraw/zinc/79/85/44/710798544.db2.gz CKJGFOYVVWXNQN-UHFFFAOYSA-N 1 2 219.288 0.957 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)[C@@H]2CO[C@@H](C)C2)C1 ZINC001043145018 710804558 /nfs/dbraw/zinc/80/45/58/710804558.db2.gz VWLSLBBHNHWLPA-QWRGUYRKSA-N 1 2 238.331 0.740 20 30 BCEDLO C#Cc1cncc(C(=O)N(C)C2C[NH+](CC)C2)c1 ZINC001043820256 710815059 /nfs/dbraw/zinc/81/50/59/710815059.db2.gz MNIFTUSJGDEUIU-UHFFFAOYSA-N 1 2 243.310 0.839 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)c2ccnnc2)C1 ZINC001043965286 710816228 /nfs/dbraw/zinc/81/62/28/710816228.db2.gz ZNSCCZDDKILXBD-UHFFFAOYSA-N 1 2 244.298 0.256 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)[C@H]2CCO[C@H]2C)C1 ZINC001044094638 710818341 /nfs/dbraw/zinc/81/83/41/710818341.db2.gz RMHBSXPHIPHZHJ-JQWIXIFHSA-N 1 2 238.331 0.740 20 30 BCEDLO C=C(C)C[NH+]1CC(N(C)C(=O)c2ccncn2)C1 ZINC001044065338 710818478 /nfs/dbraw/zinc/81/84/78/710818478.db2.gz VQZUVWQWPWRFCY-UHFFFAOYSA-N 1 2 246.314 0.809 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)c2ccn(C)n2)C1 ZINC001044292484 710823683 /nfs/dbraw/zinc/82/36/83/710823683.db2.gz TVWDLALJMKSYFH-UHFFFAOYSA-N 1 2 246.314 0.200 20 30 BCEDLO C#CC[N@H+]1CC[C@](C)(NC(=O)c2nccs2)C1 ZINC001046728876 710865465 /nfs/dbraw/zinc/86/54/65/710865465.db2.gz KQJNMGQDMVRFGM-LBPRGKRZSA-N 1 2 249.339 0.971 20 30 BCEDLO C#CC[N@@H+]1CC[C@](C)(NC(=O)c2nccs2)C1 ZINC001046728876 710865470 /nfs/dbraw/zinc/86/54/70/710865470.db2.gz KQJNMGQDMVRFGM-LBPRGKRZSA-N 1 2 249.339 0.971 20 30 BCEDLO CC#CC(=O)NCCCCn1cc[nH+]c1 ZINC000801155733 710866191 /nfs/dbraw/zinc/86/61/91/710866191.db2.gz BKGJHGQXTBPJMV-UHFFFAOYSA-N 1 2 205.261 0.803 20 30 BCEDLO C#CCC[NH+]1CC2(C1)C[C@H](NC(=O)CC)CO2 ZINC001053708064 710921105 /nfs/dbraw/zinc/92/11/05/710921105.db2.gz UJBOUVFVMGJTFR-NSHDSACASA-N 1 2 236.315 0.379 20 30 BCEDLO C=C(C)C[N@@H+]1CCOC[C@H]1CNC(C)=O ZINC001050777314 710954591 /nfs/dbraw/zinc/95/45/91/710954591.db2.gz ZIEVSDOZSZHZLA-LLVKDONJSA-N 1 2 212.293 0.399 20 30 BCEDLO C=C(C)C[N@H+]1CCOC[C@H]1CNC(C)=O ZINC001050777314 710954592 /nfs/dbraw/zinc/95/45/92/710954592.db2.gz ZIEVSDOZSZHZLA-LLVKDONJSA-N 1 2 212.293 0.399 20 30 BCEDLO C=CC[NH+]1CCN([C@H]2CCN(C(C)=O)C2)CC1 ZINC001051955710 710960570 /nfs/dbraw/zinc/96/05/70/710960570.db2.gz FSQVMLFDMKEVNT-ZDUSSCGKSA-N 1 2 237.347 0.411 20 30 BCEDLO C#CCC[C@@H](O)CNc1cc[nH+]c(C)n1 ZINC000389844533 711092889 /nfs/dbraw/zinc/09/28/89/711092889.db2.gz MHZZCZGQXYWQFS-SNVBAGLBSA-N 1 2 205.261 0.393 20 30 BCEDLO COCCO[NH+]=Cc1c(Cl)nc(N)n1C ZINC000393499125 711161905 /nfs/dbraw/zinc/16/19/05/711161905.db2.gz XNJGSSIJQBCJDO-UHFFFAOYSA-N 1 2 232.671 0.483 20 30 BCEDLO C#CCN1CCN(C(=O)CCn2cc[nH+]c2)CC1 ZINC000383665324 710984389 /nfs/dbraw/zinc/98/43/89/710984389.db2.gz UJZDNMBIEMCDRH-UHFFFAOYSA-N 1 2 246.314 0.051 20 30 BCEDLO C=C(C)C[N@@H+]1CCO[C@H]2CCN(C(C)=O)C[C@H]21 ZINC001074113409 711441552 /nfs/dbraw/zinc/44/15/52/711441552.db2.gz DCEULCDUECVXJV-OLZOCXBDSA-N 1 2 238.331 0.884 20 30 BCEDLO C=C(C)C[N@H+]1CCO[C@H]2CCN(C(C)=O)C[C@H]21 ZINC001074113409 711441554 /nfs/dbraw/zinc/44/15/54/711441554.db2.gz DCEULCDUECVXJV-OLZOCXBDSA-N 1 2 238.331 0.884 20 30 BCEDLO C#CC1(O)CN(Cc2[nH]c(C)c(C)[nH+]2)C1 ZINC000934452535 711586892 /nfs/dbraw/zinc/58/68/92/711586892.db2.gz CPTVGPXXOAQONV-UHFFFAOYSA-N 1 2 205.261 0.206 20 30 BCEDLO C#CC[N@H+](C)CCCNc1ccc(C(=O)[O-])c[nH+]1 ZINC000394142190 711683798 /nfs/dbraw/zinc/68/37/98/711683798.db2.gz VTJLGFNEWBVKMY-UHFFFAOYSA-N 1 2 247.298 0.569 20 30 BCEDLO C#CC[N@@H+](C)CCCNc1ccc(C(=O)[O-])c[nH+]1 ZINC000394142190 711683799 /nfs/dbraw/zinc/68/37/99/711683799.db2.gz VTJLGFNEWBVKMY-UHFFFAOYSA-N 1 2 247.298 0.569 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)C1CC(F)(F)C1 ZINC001038145342 711692866 /nfs/dbraw/zinc/69/28/66/711692866.db2.gz KDARKYQOWDPNQK-SNVBAGLBSA-N 1 2 242.269 0.855 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)C1CC(F)(F)C1 ZINC001038145342 711692869 /nfs/dbraw/zinc/69/28/69/711692869.db2.gz KDARKYQOWDPNQK-SNVBAGLBSA-N 1 2 242.269 0.855 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cccn1C ZINC001038063880 711804031 /nfs/dbraw/zinc/80/40/31/711804031.db2.gz HXIJPSUKAGJJDV-NSHDSACASA-N 1 2 231.299 0.462 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cccn1C ZINC001038063880 711804033 /nfs/dbraw/zinc/80/40/33/711804033.db2.gz HXIJPSUKAGJJDV-NSHDSACASA-N 1 2 231.299 0.462 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)C1CC(OC)C1 ZINC001038382584 711819783 /nfs/dbraw/zinc/81/97/83/711819783.db2.gz HQDKXRPCSDDNGM-CXQJBGSLSA-N 1 2 236.315 0.235 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)C1CC(OC)C1 ZINC001038382584 711819785 /nfs/dbraw/zinc/81/97/85/711819785.db2.gz HQDKXRPCSDDNGM-CXQJBGSLSA-N 1 2 236.315 0.235 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1ccc(C)n1C ZINC001038053160 711819808 /nfs/dbraw/zinc/81/98/08/711819808.db2.gz CTOAAHOWUDPSOG-LBPRGKRZSA-N 1 2 245.326 0.771 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1ccc(C)n1C ZINC001038053160 711819810 /nfs/dbraw/zinc/81/98/10/711819810.db2.gz CTOAAHOWUDPSOG-LBPRGKRZSA-N 1 2 245.326 0.771 20 30 BCEDLO C[C@@H](C#N)C(=O)N1CC[NH2+][C@@H](c2cnn(C)c2)C1 ZINC000913470507 711822490 /nfs/dbraw/zinc/82/24/90/711822490.db2.gz XYOLTOFLGMIUHR-GXSJLCMTSA-N 1 2 247.302 0.053 20 30 BCEDLO CNC(=O)CO[NH+]=C(N)c1ccc(F)cc1 ZINC000046486795 711831407 /nfs/dbraw/zinc/83/14/07/711831407.db2.gz NDLRTTRMTRBLGR-UHFFFAOYSA-N 1 2 225.223 0.209 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2ccsn2)C1 ZINC001030504300 711835526 /nfs/dbraw/zinc/83/55/26/711835526.db2.gz RWPHSFNCNCPGID-UHFFFAOYSA-N 1 2 235.312 0.580 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1c[nH]nc1C ZINC001038566097 711841286 /nfs/dbraw/zinc/84/12/86/711841286.db2.gz BEGMLRHEJNQVSA-JTQLQIEISA-N 1 2 232.287 0.155 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1c[nH]nc1C ZINC001038566097 711841288 /nfs/dbraw/zinc/84/12/88/711841288.db2.gz BEGMLRHEJNQVSA-JTQLQIEISA-N 1 2 232.287 0.155 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cc(CC)n[nH]1 ZINC001038069230 711881491 /nfs/dbraw/zinc/88/14/91/711881491.db2.gz WDFUKUAJCQEUKT-NSHDSACASA-N 1 2 246.314 0.409 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cc(CC)n[nH]1 ZINC001038069230 711881494 /nfs/dbraw/zinc/88/14/94/711881494.db2.gz WDFUKUAJCQEUKT-NSHDSACASA-N 1 2 246.314 0.409 20 30 BCEDLO C=CC[N@@H+]1CC[C@@H]1CNC(=O)c1cnsn1 ZINC001038075878 711906015 /nfs/dbraw/zinc/90/60/15/711906015.db2.gz JASBCWMEMBICEQ-MRVPVSSYSA-N 1 2 238.316 0.528 20 30 BCEDLO C=CC[N@H+]1CC[C@@H]1CNC(=O)c1cnsn1 ZINC001038075878 711906016 /nfs/dbraw/zinc/90/60/16/711906016.db2.gz JASBCWMEMBICEQ-MRVPVSSYSA-N 1 2 238.316 0.528 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cncnc1 ZINC001032368193 711914934 /nfs/dbraw/zinc/91/49/34/711914934.db2.gz YZTAVMPSDMCERP-RYUDHWBXSA-N 1 2 242.282 0.009 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cncnc1 ZINC001032368193 711914935 /nfs/dbraw/zinc/91/49/35/711914935.db2.gz YZTAVMPSDMCERP-RYUDHWBXSA-N 1 2 242.282 0.009 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@H]1C[C@H]1C ZINC001032564647 711926197 /nfs/dbraw/zinc/92/61/97/711926197.db2.gz VXDAPWXVPDMBEY-NOOOWODRSA-N 1 2 218.300 0.561 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@H]1C[C@H]1C ZINC001032564647 711926199 /nfs/dbraw/zinc/92/61/99/711926199.db2.gz VXDAPWXVPDMBEY-NOOOWODRSA-N 1 2 218.300 0.561 20 30 BCEDLO CC#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1C[C@@H]1C ZINC001032570479 711926212 /nfs/dbraw/zinc/92/62/12/711926212.db2.gz ZSNCOVKAKONTLS-CYDGBPFRSA-N 1 2 232.327 0.951 20 30 BCEDLO CC#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1C[C@@H]1C ZINC001032570479 711926213 /nfs/dbraw/zinc/92/62/13/711926213.db2.gz ZSNCOVKAKONTLS-CYDGBPFRSA-N 1 2 232.327 0.951 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1[nH]cnc1C ZINC001032821747 711945787 /nfs/dbraw/zinc/94/57/87/711945787.db2.gz WMADNMFLLIQDQJ-QWRGUYRKSA-N 1 2 244.298 0.250 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1[nH]cnc1C ZINC001032821747 711945788 /nfs/dbraw/zinc/94/57/88/711945788.db2.gz WMADNMFLLIQDQJ-QWRGUYRKSA-N 1 2 244.298 0.250 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1ncoc1C ZINC001038090460 711958929 /nfs/dbraw/zinc/95/89/29/711958929.db2.gz WNLQEAAVGMYXHP-SNVBAGLBSA-N 1 2 233.271 0.420 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ncoc1C ZINC001038090460 711958931 /nfs/dbraw/zinc/95/89/31/711958931.db2.gz WNLQEAAVGMYXHP-SNVBAGLBSA-N 1 2 233.271 0.420 20 30 BCEDLO C#CC[N@H+]1CC[C@H](N(C)C(=O)c2cncs2)C1 ZINC001032942006 711968750 /nfs/dbraw/zinc/96/87/50/711968750.db2.gz IUZQKMDCFBDRKP-JTQLQIEISA-N 1 2 249.339 0.923 20 30 BCEDLO C#CC[N@@H+]1CC[C@H](N(C)C(=O)c2cncs2)C1 ZINC001032942006 711968752 /nfs/dbraw/zinc/96/87/52/711968752.db2.gz IUZQKMDCFBDRKP-JTQLQIEISA-N 1 2 249.339 0.923 20 30 BCEDLO C=CC[N@@H+]1CCO[C@@H](CNC(=O)[C@H]2C[C@@H]2C)C1 ZINC001035480996 712134353 /nfs/dbraw/zinc/13/43/53/712134353.db2.gz REPZEXLOSLKAJG-SRVKXCTJSA-N 1 2 238.331 0.645 20 30 BCEDLO C=CC[N@H+]1CCO[C@@H](CNC(=O)[C@H]2C[C@@H]2C)C1 ZINC001035480996 712134354 /nfs/dbraw/zinc/13/43/54/712134354.db2.gz REPZEXLOSLKAJG-SRVKXCTJSA-N 1 2 238.331 0.645 20 30 BCEDLO C#CCN(C(=O)Cn1cc[nH+]c1)C(C)C ZINC000708497984 712212055 /nfs/dbraw/zinc/21/20/55/712212055.db2.gz YSJCGUABGCXIMW-UHFFFAOYSA-N 1 2 205.261 0.753 20 30 BCEDLO C#CC[N@H+]1C[C@@H](C)[C@H](NC(=O)c2cncs2)C1 ZINC001079462200 712348789 /nfs/dbraw/zinc/34/87/89/712348789.db2.gz FUKDZQBKQSKCRT-NXEZZACHSA-N 1 2 249.339 0.826 20 30 BCEDLO C#CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)c2cncs2)C1 ZINC001079462200 712348791 /nfs/dbraw/zinc/34/87/91/712348791.db2.gz FUKDZQBKQSKCRT-NXEZZACHSA-N 1 2 249.339 0.826 20 30 BCEDLO C#CC(=O)N1CCC[C@H](n2cc[nH+]c2)C1 ZINC000754003785 712405935 /nfs/dbraw/zinc/40/59/35/712405935.db2.gz BGTBWPZCDUQLIO-JTQLQIEISA-N 1 2 203.245 0.680 20 30 BCEDLO C#CC[C@@H](COC)NC(=O)Cn1cc[nH+]c1 ZINC000716865950 712579145 /nfs/dbraw/zinc/57/91/45/712579145.db2.gz MAWYESNNCSLJDF-JTQLQIEISA-N 1 2 221.260 0.038 20 30 BCEDLO C#CC[NH+](CC#C)CCc1nnn(C(C)(C)C)n1 ZINC000851794942 712612431 /nfs/dbraw/zinc/61/24/31/712612431.db2.gz YINILOZPYNVTAA-UHFFFAOYSA-N 1 2 245.330 0.539 20 30 BCEDLO C#CCC[N@@H+](CCOC)CCS(C)(=O)=O ZINC000852751792 712612873 /nfs/dbraw/zinc/61/28/73/712612873.db2.gz NFKVPAGJNBDRHE-UHFFFAOYSA-N 1 2 233.333 0.003 20 30 BCEDLO C#CCC[N@H+](CCOC)CCS(C)(=O)=O ZINC000852751792 712612874 /nfs/dbraw/zinc/61/28/74/712612874.db2.gz NFKVPAGJNBDRHE-UHFFFAOYSA-N 1 2 233.333 0.003 20 30 BCEDLO Cc1[nH+]cc(C=NN(C)[C@H](C)CO)n1C ZINC000853366300 712613429 /nfs/dbraw/zinc/61/34/29/712613429.db2.gz IFZQRHRWUKLTEN-MRVPVSSYSA-N 1 2 210.281 0.375 20 30 BCEDLO C#CCOCCNc1cc(CC(=O)OC)cc[nH+]1 ZINC000853476488 712613572 /nfs/dbraw/zinc/61/35/72/712613572.db2.gz COMXAMVRPGYGTM-UHFFFAOYSA-N 1 2 248.282 0.859 20 30 BCEDLO N#C[C@H]1CC[C@@H](NC(=O)Cc2[nH]cc[nH+]2)C1 ZINC000854985143 712614568 /nfs/dbraw/zinc/61/45/68/712614568.db2.gz SILFVJJXUAOHKN-DTWKUNHWSA-N 1 2 218.260 0.761 20 30 BCEDLO C#CCC[C@@H](O)CNc1cc(NC)nc[nH+]1 ZINC000717953870 712734494 /nfs/dbraw/zinc/73/44/94/712734494.db2.gz BDSMBPNEVKFKSZ-SECBINFHSA-N 1 2 220.276 0.705 20 30 BCEDLO CCc1c[nH]c(CC(=O)N[C@H](C#N)CC)[nH+]1 ZINC000602088535 349434807 /nfs/dbraw/zinc/43/48/07/349434807.db2.gz NDQYXCNIWBKYDF-QMMMGPOBSA-N 1 2 220.276 0.933 20 30 BCEDLO CC[N@H+](C[C@H](C)C#N)[C@@H](C)C(=O)NC(=O)NC ZINC000042449711 398171697 /nfs/dbraw/zinc/17/16/97/398171697.db2.gz DQZJWXAPFBOVSO-BDAKNGLRSA-N 1 2 240.307 0.312 20 30 BCEDLO CC[N@@H+](C[C@H](C)C#N)[C@@H](C)C(=O)NC(=O)NC ZINC000042449711 398171702 /nfs/dbraw/zinc/17/17/02/398171702.db2.gz DQZJWXAPFBOVSO-BDAKNGLRSA-N 1 2 240.307 0.312 20 30 BCEDLO Cn1c[nH+]cc1CN1CCO[C@@H](C#N)C1 ZINC000308726991 136216487 /nfs/dbraw/zinc/21/64/87/136216487.db2.gz MOHFNQYVSBJBBF-JTQLQIEISA-N 1 2 206.249 0.144 20 30 BCEDLO CCNC(=O)NC(=O)C[NH2+][C@@H](CC)CC#N ZINC000576238287 365533415 /nfs/dbraw/zinc/53/34/15/365533415.db2.gz ZCDCLQJNJRVLHB-QMMMGPOBSA-N 1 2 226.280 0.114 20 30 BCEDLO Cn1c[nH+]cc1CNC(=O)c1cc(C#N)c[nH]1 ZINC000335201390 343984116 /nfs/dbraw/zinc/98/41/16/343984116.db2.gz XJSUSENODKAXOF-UHFFFAOYSA-N 1 2 229.243 0.550 20 30 BCEDLO C#CC[NH+](CC#C)CC(=O)N(CC)CC ZINC000076185257 398226740 /nfs/dbraw/zinc/22/67/40/398226740.db2.gz GZPHVWJDRIWRKU-UHFFFAOYSA-N 1 2 206.289 0.423 20 30 BCEDLO C=C[C@H]([NH2+][C@H](C)[C@@H](C)CO)C(=O)OC ZINC000301053148 349556253 /nfs/dbraw/zinc/55/62/53/349556253.db2.gz XPKHLQSKTJMVFE-YIZRAAEISA-N 1 2 201.266 0.321 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)C1CC=CC1 ZINC000576758971 365678643 /nfs/dbraw/zinc/67/86/43/365678643.db2.gz MWAIFNONDNFPPX-GFCCVEGCSA-N 1 2 221.304 0.913 20 30 BCEDLO CN(CC#N)C(=O)C(C)(C)[NH+]1CCOCC1 ZINC000346274453 136233935 /nfs/dbraw/zinc/23/39/35/136233935.db2.gz FEEQAMKMGWAUCZ-UHFFFAOYSA-N 1 2 225.292 0.079 20 30 BCEDLO CC#CC[NH2+][C@H](C(=O)OCC)C1CCOCC1 ZINC000348774417 136238844 /nfs/dbraw/zinc/23/88/44/136238844.db2.gz KBTVRUXPRATRIM-LBPRGKRZSA-N 1 2 239.315 0.958 20 30 BCEDLO CC#CC[NH2+]Cc1cn(Cc2ccn(C)n2)nn1 ZINC000640753981 361992514 /nfs/dbraw/zinc/99/25/14/361992514.db2.gz GMWWXNKVGDFESL-UHFFFAOYSA-N 1 2 244.302 0.173 20 30 BCEDLO COC(=O)c1cc(C[NH2+]C[C@@H](C)C#N)on1 ZINC000602607962 349631091 /nfs/dbraw/zinc/63/10/91/349631091.db2.gz NYKSFZXALADIFM-ZETCQYMHSA-N 1 2 223.232 0.710 20 30 BCEDLO CO[C@H](C(=O)N[C@@](C)(C#N)C[NH+](C)C)C1CC1 ZINC000580317266 346907038 /nfs/dbraw/zinc/90/70/38/346907038.db2.gz SELLXAXUIXNVHY-JQWIXIFHSA-N 1 2 239.319 0.371 20 30 BCEDLO CCn1cc[nH+]c1/C=C/C(=O)NCC#CCO ZINC000493271610 529552460 /nfs/dbraw/zinc/55/24/60/529552460.db2.gz TUTPFSWMNBZKSO-AATRIKPKSA-N 1 2 233.271 0.028 20 30 BCEDLO CCn1cc[nH+]c1/C=C\C(=O)NCC#CCO ZINC000493271611 529558583 /nfs/dbraw/zinc/55/85/83/529558583.db2.gz TUTPFSWMNBZKSO-WAYWQWQTSA-N 1 2 233.271 0.028 20 30 BCEDLO C=C(C)C[C@@H]([NH2+][C@H]1CCOC1)C(=O)OC ZINC000602735410 349720661 /nfs/dbraw/zinc/72/06/61/349720661.db2.gz WRYHQQSCSQUPKQ-VHSXEESVSA-N 1 2 213.277 0.873 20 30 BCEDLO C[C@H]1C(=O)N(C)CC[N@H+]1CC1(CC#N)CC1 ZINC000602812370 349755635 /nfs/dbraw/zinc/75/56/35/349755635.db2.gz POJUXTDSTYDCKL-JTQLQIEISA-N 1 2 221.304 0.843 20 30 BCEDLO C[C@H]1C(=O)N(C)CC[N@@H+]1CC1(CC#N)CC1 ZINC000602812370 349755638 /nfs/dbraw/zinc/75/56/38/349755638.db2.gz POJUXTDSTYDCKL-JTQLQIEISA-N 1 2 221.304 0.843 20 30 BCEDLO C[C@@H]1C(=O)N(C)CC[N@H+]1CC1(CC#N)CC1 ZINC000602812371 349755918 /nfs/dbraw/zinc/75/59/18/349755918.db2.gz POJUXTDSTYDCKL-SNVBAGLBSA-N 1 2 221.304 0.843 20 30 BCEDLO C[C@@H]1C(=O)N(C)CC[N@@H+]1CC1(CC#N)CC1 ZINC000602812371 349755921 /nfs/dbraw/zinc/75/59/21/349755921.db2.gz POJUXTDSTYDCKL-SNVBAGLBSA-N 1 2 221.304 0.843 20 30 BCEDLO N#CCC1(C[N@@H+]2CCc3nn[nH]c3C2)CC1 ZINC000602816052 349757598 /nfs/dbraw/zinc/75/75/98/349757598.db2.gz NTQJYMATFOLUEC-UHFFFAOYSA-N 1 2 217.276 0.857 20 30 BCEDLO N#CCC1(C[N@H+]2CCc3nn[nH]c3C2)CC1 ZINC000602816052 349757603 /nfs/dbraw/zinc/75/76/03/349757603.db2.gz NTQJYMATFOLUEC-UHFFFAOYSA-N 1 2 217.276 0.857 20 30 BCEDLO COCCCNC(=O)[C@@H](C)[NH2+][C@@H](C)CC#N ZINC000602861715 349773554 /nfs/dbraw/zinc/77/35/54/349773554.db2.gz HVFYLRINPWZYOR-VHSXEESVSA-N 1 2 227.308 0.419 20 30 BCEDLO C[C@@H](CC#N)[NH2+][C@@H](C)C(=O)NC(=O)NC1CC1 ZINC000602861696 349773561 /nfs/dbraw/zinc/77/35/61/349773561.db2.gz HOOBAJPXGKDURH-YUMQZZPRSA-N 1 2 238.291 0.255 20 30 BCEDLO CCOCCCNC(=O)[C@@H](C)[NH2+][C@H](C)CC#N ZINC000602862736 349774724 /nfs/dbraw/zinc/77/47/24/349774724.db2.gz LWBSHCBWTFGWLB-GHMZBOCLSA-N 1 2 241.335 0.809 20 30 BCEDLO Cn1c[nH+]cc1CNC(=O)[C@H]1COCCN1C ZINC000329744738 136262648 /nfs/dbraw/zinc/26/26/48/136262648.db2.gz XYKOZOOBSAGUNH-SNVBAGLBSA-N 1 2 238.291 0.207 20 30 BCEDLO C[C@@H]1C[N@@H+](Cc2cn(C)nn2)C[C@H](C)N1CC#N ZINC000602853376 349787381 /nfs/dbraw/zinc/78/73/81/349787381.db2.gz IBGMUKXBNGUORH-PHIMTYICSA-N 1 2 248.334 0.233 20 30 BCEDLO C[C@@H]1C[N@H+](Cc2cn(C)nn2)C[C@H](C)N1CC#N ZINC000602853376 349787383 /nfs/dbraw/zinc/78/73/83/349787383.db2.gz IBGMUKXBNGUORH-PHIMTYICSA-N 1 2 248.334 0.233 20 30 BCEDLO COC(=O)[C@H](C)[N@H+]1C[C@@H](C)N(CC#N)[C@@H](C)C1 ZINC000602855213 349787779 /nfs/dbraw/zinc/78/77/79/349787779.db2.gz GNEBGMFZGCLQCA-AXFHLTTASA-N 1 2 239.319 0.466 20 30 BCEDLO COC(=O)[C@H](C)[N@@H+]1C[C@@H](C)N(CC#N)[C@@H](C)C1 ZINC000602855213 349787780 /nfs/dbraw/zinc/78/77/80/349787780.db2.gz GNEBGMFZGCLQCA-AXFHLTTASA-N 1 2 239.319 0.466 20 30 BCEDLO C=CCNC(=O)NC(=O)[C@@H](C)[NH2+][C@H](C)CC#N ZINC000602864170 349796462 /nfs/dbraw/zinc/79/64/62/349796462.db2.gz QZWUXYKRYLMFAB-RKDXNWHRSA-N 1 2 238.291 0.278 20 30 BCEDLO CCOC(=O)C[C@@H]1C[C@@H](OC)C[N@@H+]1CCC#N ZINC000372273427 136269357 /nfs/dbraw/zinc/26/93/57/136269357.db2.gz MGMJWBFPODBDIN-WDEREUQCSA-N 1 2 240.303 0.943 20 30 BCEDLO CCOC(=O)C[C@@H]1C[C@@H](OC)C[N@H+]1CCC#N ZINC000372273427 136269358 /nfs/dbraw/zinc/26/93/58/136269358.db2.gz MGMJWBFPODBDIN-WDEREUQCSA-N 1 2 240.303 0.943 20 30 BCEDLO C[C@@H]1C[N@H+](CCC#N)C[C@@]2(CCOC2)O1 ZINC000373795584 136269456 /nfs/dbraw/zinc/26/94/56/136269456.db2.gz FJWYCGRULGHKJP-GHMZBOCLSA-N 1 2 210.277 0.780 20 30 BCEDLO C[C@@H]1C[N@@H+](CCC#N)C[C@@]2(CCOC2)O1 ZINC000373795584 136269457 /nfs/dbraw/zinc/26/94/57/136269457.db2.gz FJWYCGRULGHKJP-GHMZBOCLSA-N 1 2 210.277 0.780 20 30 BCEDLO C=CCCCn1cc(C[N@H+](C)CCO)nn1 ZINC000640939963 362082111 /nfs/dbraw/zinc/08/21/11/362082111.db2.gz ZGQWXOMCMUASQB-UHFFFAOYSA-N 1 2 224.308 0.668 20 30 BCEDLO C=CCCCn1cc(C[N@@H+](C)CCO)nn1 ZINC000640939963 362082114 /nfs/dbraw/zinc/08/21/14/362082114.db2.gz ZGQWXOMCMUASQB-UHFFFAOYSA-N 1 2 224.308 0.668 20 30 BCEDLO NC(COc1ccccc1F)=[NH+]OCCCO ZINC000186860675 136275466 /nfs/dbraw/zinc/27/54/66/136275466.db2.gz GVMXULYACGAFQG-UHFFFAOYSA-N 1 2 242.250 0.876 20 30 BCEDLO C=CCOCC[N@H+]1C[C@H](C(=O)OC)O[C@@H](C)C1 ZINC000339168623 136280658 /nfs/dbraw/zinc/28/06/58/136280658.db2.gz INSXXQHRVBTKOR-WDEREUQCSA-N 1 2 243.303 0.451 20 30 BCEDLO C=CCOCC[N@@H+]1C[C@H](C(=O)OC)O[C@@H](C)C1 ZINC000339168623 136280659 /nfs/dbraw/zinc/28/06/59/136280659.db2.gz INSXXQHRVBTKOR-WDEREUQCSA-N 1 2 243.303 0.451 20 30 BCEDLO C[C@H](CC#N)[NH2+]CC(=O)Nc1nccs1 ZINC000602870743 349802371 /nfs/dbraw/zinc/80/23/71/349802371.db2.gz WGJMRBKCSTVRLK-SSDOTTSWSA-N 1 2 224.289 0.973 20 30 BCEDLO C=CCOCCn1cc(C[NH2+]CC#CC)nn1 ZINC000641030260 362144017 /nfs/dbraw/zinc/14/40/17/362144017.db2.gz WJZZINZDCKBBRS-UHFFFAOYSA-N 1 2 234.303 0.594 20 30 BCEDLO CC#CC(=O)NC[C@H](C)Cn1cc[nH+]c1 ZINC000283248971 136286310 /nfs/dbraw/zinc/28/63/10/136286310.db2.gz QEMGDBIANJIOPM-JTQLQIEISA-N 1 2 205.261 0.659 20 30 BCEDLO CO/N=C/C(=O)N(C)CCCn1cc[nH+]c1 ZINC000283775890 136287023 /nfs/dbraw/zinc/28/70/23/136287023.db2.gz SCAXJRWNALDFFA-XYOKQWHBSA-N 1 2 224.264 0.364 20 30 BCEDLO COc1ccc(C[NH2+][C@@H](C)CC#N)nn1 ZINC000602871992 349804273 /nfs/dbraw/zinc/80/42/73/349804273.db2.gz ZELSNNFVUXEHKM-QMMMGPOBSA-N 1 2 206.249 0.877 20 30 BCEDLO C[C@@H](CC#N)[NH2+]CC(=O)NC1(C#N)CCC1 ZINC000602872026 349804811 /nfs/dbraw/zinc/80/48/11/349804811.db2.gz ZXRWSIOAUVLQSV-VIFPVBQESA-N 1 2 220.276 0.441 20 30 BCEDLO CC#CC[NH2+]Cc1cn(CCOCC2CC2)nn1 ZINC000641060428 362169178 /nfs/dbraw/zinc/16/91/78/362169178.db2.gz LOLIPVLQKYALAT-UHFFFAOYSA-N 1 2 248.330 0.818 20 30 BCEDLO CC#CC[NH2+]Cc1cn(CCC(C)(C)O)nn1 ZINC000641077039 362185660 /nfs/dbraw/zinc/18/56/60/362185660.db2.gz ZPTRMYFINCXKSF-UHFFFAOYSA-N 1 2 236.319 0.552 20 30 BCEDLO N#C[C@@H]1CN(C(=O)CCCn2cc[nH+]c2)CCO1 ZINC000609268025 343396797 /nfs/dbraw/zinc/39/67/97/343396797.db2.gz AFJJIENQEPJAIR-LLVKDONJSA-N 1 2 248.286 0.414 20 30 BCEDLO C#CC[NH+](CC#C)[C@@H](C)C(=O)NC[C@H]1CCCO1 ZINC000299226628 343398632 /nfs/dbraw/zinc/39/86/32/343398632.db2.gz IYMQVZJRZBGELR-QWHCGFSZSA-N 1 2 248.326 0.239 20 30 BCEDLO CC#CC[NH2+]Cc1cn(C[C@@H](CC)OC)nn1 ZINC000641080403 362194890 /nfs/dbraw/zinc/19/48/90/362194890.db2.gz KXLOYYFGKBZYEV-GFCCVEGCSA-N 1 2 236.319 0.816 20 30 BCEDLO C=C(C)[C@@H](CO)n1cc(Cn2cc[nH+]c2)nn1 ZINC000641083710 362204819 /nfs/dbraw/zinc/20/48/19/362204819.db2.gz DPLVCCZSDNUPKJ-LLVKDONJSA-N 1 2 233.275 0.632 20 30 BCEDLO CCOC(=O)C[C@@H](O)C[N@H+](C)CCC#N ZINC000135016702 343448362 /nfs/dbraw/zinc/44/83/62/343448362.db2.gz SXNZKHNZDSAYMU-SECBINFHSA-N 1 2 214.265 0.146 20 30 BCEDLO CCOC(=O)C[C@@H](O)C[N@@H+](C)CCC#N ZINC000135016702 343448365 /nfs/dbraw/zinc/44/83/65/343448365.db2.gz SXNZKHNZDSAYMU-SECBINFHSA-N 1 2 214.265 0.146 20 30 BCEDLO CN1CCOC[C@H]1C(=O)NCc1c[nH+]c[nH]1 ZINC000329001952 136364538 /nfs/dbraw/zinc/36/45/38/136364538.db2.gz HAUSEWODEIJPTR-VIFPVBQESA-N 1 2 224.264 0.197 20 30 BCEDLO CN1CCOC[C@H]1C(=O)NCc1c[nH]c[nH+]1 ZINC000329001952 136364539 /nfs/dbraw/zinc/36/45/39/136364539.db2.gz HAUSEWODEIJPTR-VIFPVBQESA-N 1 2 224.264 0.197 20 30 BCEDLO C=C(C)C[N@@H+](C)CCCS(=O)(=O)N(C)C ZINC000351105329 136367864 /nfs/dbraw/zinc/36/78/64/136367864.db2.gz VNVZOEGRVUBTNV-UHFFFAOYSA-N 1 2 234.365 0.776 20 30 BCEDLO C=C(C)C[N@H+](C)CCCS(=O)(=O)N(C)C ZINC000351105329 136367865 /nfs/dbraw/zinc/36/78/65/136367865.db2.gz VNVZOEGRVUBTNV-UHFFFAOYSA-N 1 2 234.365 0.776 20 30 BCEDLO COC(=O)[C@@H]1[C@H](O)CCC[N@@H+]1CCCC#N ZINC000189551106 136372237 /nfs/dbraw/zinc/37/22/37/136372237.db2.gz JGTZQEWTRFYYNI-ZJUUUORDSA-N 1 2 226.276 0.288 20 30 BCEDLO COC(=O)[C@@H]1[C@H](O)CCC[N@H+]1CCCC#N ZINC000189551106 136372238 /nfs/dbraw/zinc/37/22/38/136372238.db2.gz JGTZQEWTRFYYNI-ZJUUUORDSA-N 1 2 226.276 0.288 20 30 BCEDLO CO[C@@H]1C[N@H+](C[C@H](O)CC2(C#N)CC2)CCO1 ZINC000602896381 349812498 /nfs/dbraw/zinc/81/24/98/349812498.db2.gz GDPGLHDJUPEWTG-MNOVXSKESA-N 1 2 240.303 0.346 20 30 BCEDLO CO[C@@H]1C[N@@H+](C[C@H](O)CC2(C#N)CC2)CCO1 ZINC000602896381 349812500 /nfs/dbraw/zinc/81/25/00/349812500.db2.gz GDPGLHDJUPEWTG-MNOVXSKESA-N 1 2 240.303 0.346 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)[C@H]1CCCCO1 ZINC000576997507 365747548 /nfs/dbraw/zinc/74/75/48/365747548.db2.gz USGCEKQABFRMAA-PWSUYJOCSA-N 1 2 239.319 0.516 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)[C@H]1CCSC1 ZINC000580557160 365763441 /nfs/dbraw/zinc/76/34/41/365763441.db2.gz IYLXNSSAOZQOMO-GXSJLCMTSA-N 1 2 241.360 0.700 20 30 BCEDLO CC#CC[NH2+]Cc1cn(C[C@H]2CCO[C@H]2C)nn1 ZINC000641160837 362246831 /nfs/dbraw/zinc/24/68/31/362246831.db2.gz QDYAEUSKKWMDKP-NWDGAFQWSA-N 1 2 248.330 0.816 20 30 BCEDLO N#CCCC[N@@H+]1CCO[C@H](Cn2ccnn2)C1 ZINC000602903702 349817704 /nfs/dbraw/zinc/81/77/04/349817704.db2.gz AMIZWPJIIPJHNE-NSHDSACASA-N 1 2 235.291 0.283 20 30 BCEDLO N#CCCC[N@H+]1CCO[C@H](Cn2ccnn2)C1 ZINC000602903702 349817709 /nfs/dbraw/zinc/81/77/09/349817709.db2.gz AMIZWPJIIPJHNE-NSHDSACASA-N 1 2 235.291 0.283 20 30 BCEDLO COC(=O)[C@@]1(C)C[C@@H](OC)C[N@@H+]1CCCC#N ZINC000602958164 349829830 /nfs/dbraw/zinc/82/98/30/349829830.db2.gz WXSYKOZOEGMCDO-ZYHUDNBSSA-N 1 2 240.303 0.943 20 30 BCEDLO COC(=O)[C@@]1(C)C[C@@H](OC)C[N@H+]1CCCC#N ZINC000602958164 349829831 /nfs/dbraw/zinc/82/98/31/349829831.db2.gz WXSYKOZOEGMCDO-ZYHUDNBSSA-N 1 2 240.303 0.943 20 30 BCEDLO C=CCN1CC[C@@H](N2CCc3[nH+]c[nH]c3C2)C1=O ZINC000625434715 343735726 /nfs/dbraw/zinc/73/57/26/343735726.db2.gz FYFDAVXRTYLQLF-GFCCVEGCSA-N 1 2 246.314 0.555 20 30 BCEDLO C=CC[N@@H+]1CCO[C@@](C)(C(=O)OCC)C1 ZINC000603001266 349852043 /nfs/dbraw/zinc/85/20/43/349852043.db2.gz CJMNTLDNRMFYDV-LLVKDONJSA-N 1 2 213.277 0.826 20 30 BCEDLO C=CC[N@H+]1CCO[C@@](C)(C(=O)OCC)C1 ZINC000603001266 349852045 /nfs/dbraw/zinc/85/20/45/349852045.db2.gz CJMNTLDNRMFYDV-LLVKDONJSA-N 1 2 213.277 0.826 20 30 BCEDLO COc1ccc(C(N)=[NH+]O[C@@H]2CCNC2=O)cc1 ZINC000179118614 346973509 /nfs/dbraw/zinc/97/35/09/346973509.db2.gz FSIBPHOHNCJKFH-SNVBAGLBSA-N 1 2 249.270 0.221 20 30 BCEDLO C=C[C@H](C(=O)OC)n1cc(Cn2cc[nH+]c2)nn1 ZINC000603233070 349891944 /nfs/dbraw/zinc/89/19/44/349891944.db2.gz HDMRCJZZBAUSNH-SNVBAGLBSA-N 1 2 247.258 0.423 20 30 BCEDLO CC#CC[NH2+]Cc1cn(CCSC)nn1 ZINC000603216657 349895254 /nfs/dbraw/zinc/89/52/54/349895254.db2.gz WJPYWFJSYYQAHZ-UHFFFAOYSA-N 1 2 224.333 0.754 20 30 BCEDLO COCC[N@H+](CCC#N)CCn1cncn1 ZINC000393788624 343929092 /nfs/dbraw/zinc/92/90/92/343929092.db2.gz SRPFOYTZWWLQLI-UHFFFAOYSA-N 1 2 223.280 0.140 20 30 BCEDLO COCC[N@@H+](CCC#N)CCn1cncn1 ZINC000393788624 343929094 /nfs/dbraw/zinc/92/90/94/343929094.db2.gz SRPFOYTZWWLQLI-UHFFFAOYSA-N 1 2 223.280 0.140 20 30 BCEDLO CC#CC[NH2+]Cc1cn([C@@H]2CCCC[C@@H]2O)nn1 ZINC000641208377 362271557 /nfs/dbraw/zinc/27/15/57/362271557.db2.gz MSAVJSJLTSUWSR-OLZOCXBDSA-N 1 2 248.330 0.867 20 30 BCEDLO C=CC[C@@H]1CC[N@@H+](Cc2nnn(C)n2)C1 ZINC000625704710 344049674 /nfs/dbraw/zinc/04/96/74/344049674.db2.gz ZYDMRNCLMTUFMT-SECBINFHSA-N 1 2 207.281 0.608 20 30 BCEDLO C=CC[C@@H]1CC[N@H+](Cc2nnn(C)n2)C1 ZINC000625704710 344049675 /nfs/dbraw/zinc/04/96/75/344049675.db2.gz ZYDMRNCLMTUFMT-SECBINFHSA-N 1 2 207.281 0.608 20 30 BCEDLO N#CC1(Cn2cc([C@H]3COCC[NH2+]3)nn2)CCC1 ZINC000603255874 349900630 /nfs/dbraw/zinc/90/06/30/349900630.db2.gz JDHJYRFJGBCAQG-LLVKDONJSA-N 1 2 247.302 0.633 20 30 BCEDLO N#CCCC[NH+]1CCN(C(=O)C2CC2)CC1 ZINC000067130672 344141331 /nfs/dbraw/zinc/14/13/31/344141331.db2.gz PGMAWSJLCRDUPG-UHFFFAOYSA-N 1 2 221.304 0.844 20 30 BCEDLO CC#CC[NH+]1CCN(C(=O)N(C)C)CC1 ZINC000157658462 344194331 /nfs/dbraw/zinc/19/43/31/344194331.db2.gz XTVNGASEEYVRMD-UHFFFAOYSA-N 1 2 209.293 0.309 20 30 BCEDLO N#CCN1CCC(Nc2cc(CO)cc[nH+]2)CC1 ZINC000603291097 349907734 /nfs/dbraw/zinc/90/77/34/349907734.db2.gz NFHUPHJWJPHQEL-UHFFFAOYSA-N 1 2 246.314 0.974 20 30 BCEDLO C=C[C@H](CO)NC(=O)[C@H]1CCc2c[nH+]cn2C1 ZINC000620591048 344322876 /nfs/dbraw/zinc/32/28/76/344322876.db2.gz ALMTYLQFBFMTSV-VHSXEESVSA-N 1 2 235.287 0.109 20 30 BCEDLO N#CC1(C[C@@H](O)C[NH2+]CC(F)(F)CO)CC1 ZINC000600741694 344367508 /nfs/dbraw/zinc/36/75/08/344367508.db2.gz HFMUAOXAMZLZHD-MRVPVSSYSA-N 1 2 234.246 0.258 20 30 BCEDLO CN(CC#N)C(=O)[C@H]1CCCc2[nH+]c[nH]c21 ZINC000408274705 344423057 /nfs/dbraw/zinc/42/30/57/344423057.db2.gz NORKJBRXOGYHJC-QMMMGPOBSA-N 1 2 218.260 0.812 20 30 BCEDLO C#CCNC(=O)CC[NH+]1CC(OCC(F)F)C1 ZINC000491703170 347052212 /nfs/dbraw/zinc/05/22/12/347052212.db2.gz SALJYLVQEOFDDJ-UHFFFAOYSA-N 1 2 246.257 0.092 20 30 BCEDLO C=C[C@H]([NH2+]C[C@H]1CCOC[C@H]1C)C(=O)OC ZINC000381241181 344488132 /nfs/dbraw/zinc/48/81/32/344488132.db2.gz ALBDZBKJWJIYKW-MXWKQRLJSA-N 1 2 227.304 0.976 20 30 BCEDLO N#Cc1cc(C[N@H+]2CCCC[C@@H]2C(N)=O)ccn1 ZINC000068766248 344494490 /nfs/dbraw/zinc/49/44/90/344494490.db2.gz UXEPOAIJAHMZLO-GFCCVEGCSA-N 1 2 244.298 0.793 20 30 BCEDLO N#Cc1cc(C[N@@H+]2CCCC[C@@H]2C(N)=O)ccn1 ZINC000068766248 344494491 /nfs/dbraw/zinc/49/44/91/344494491.db2.gz UXEPOAIJAHMZLO-GFCCVEGCSA-N 1 2 244.298 0.793 20 30 BCEDLO N#Cc1ccc(F)c(C[NH2+]C2(C(N)=O)CC2)c1 ZINC000152446075 344567099 /nfs/dbraw/zinc/56/70/99/344567099.db2.gz QPOVKSDHPOMZKL-UHFFFAOYSA-N 1 2 233.246 0.805 20 30 BCEDLO CS[C@H](C)C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000583357104 344753319 /nfs/dbraw/zinc/75/33/19/344753319.db2.gz LFVKWEUAFYLENT-SCZZXKLOSA-N 1 2 229.349 0.698 20 30 BCEDLO CS[C@H](C)C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000583357103 344753499 /nfs/dbraw/zinc/75/34/99/344753499.db2.gz LFVKWEUAFYLENT-PSASIEDQSA-N 1 2 229.349 0.698 20 30 BCEDLO C=CCN(C)C(=O)[C@@H]([NH3+])c1cscn1 ZINC000562979613 323077785 /nfs/dbraw/zinc/07/77/85/323077785.db2.gz JELKCVFSNXVXIV-QMMMGPOBSA-N 1 2 211.290 0.787 20 30 BCEDLO C=CCNC(=O)NC[C@@H](C)[NH+]1CCOCC1 ZINC000077929764 344831327 /nfs/dbraw/zinc/83/13/27/344831327.db2.gz KQNMBAHNRFEFIB-SNVBAGLBSA-N 1 2 227.308 0.192 20 30 BCEDLO C[C@@H]1C[C@H](C(=O)N[C@@](C)(C#N)C[NH+](C)C)CO1 ZINC000583384200 344864672 /nfs/dbraw/zinc/86/46/72/344864672.db2.gz KIJMXJRQMJIWQP-SCVCMEIPSA-N 1 2 239.319 0.371 20 30 BCEDLO COc1cccc(CO[NH+]=C(N)CCO)c1 ZINC000121413987 344924234 /nfs/dbraw/zinc/92/42/34/344924234.db2.gz JKZYXEDYQIRGTC-UHFFFAOYSA-N 1 2 224.260 0.866 20 30 BCEDLO C[C@H](O[NH+]=C(N)CCO)c1nc(C2CC2)no1 ZINC000121322683 344920204 /nfs/dbraw/zinc/92/02/04/344920204.db2.gz VFKGNCBRUXNGKW-LURJTMIESA-N 1 2 240.263 0.679 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCOC2(CCC2)C1 ZINC000154229050 345021585 /nfs/dbraw/zinc/02/15/85/345021585.db2.gz LPXSRARUUUOQMX-UHFFFAOYSA-N 1 2 224.304 0.544 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCOC2(CCC2)C1 ZINC000154229050 345021588 /nfs/dbraw/zinc/02/15/88/345021588.db2.gz LPXSRARUUUOQMX-UHFFFAOYSA-N 1 2 224.304 0.544 20 30 BCEDLO Cc1cc(N[C@H](C)Cn2cncn2)c(C#N)c[nH+]1 ZINC000425221748 192083751 /nfs/dbraw/zinc/08/37/51/192083751.db2.gz KIGGMVVSANIHQP-SNVBAGLBSA-N 1 2 242.286 0.776 20 30 BCEDLO CC[C@@H](C#N)C(=O)N(C)Cc1[nH+]ccn1C ZINC000062255355 345031491 /nfs/dbraw/zinc/03/14/91/345031491.db2.gz SBGQIHIPLGINPW-VIFPVBQESA-N 1 2 220.276 0.928 20 30 BCEDLO CC(=O)N1CC(C(=O)NCc2c[nH+]c[nH]2)C1 ZINC000328684688 537887236 /nfs/dbraw/zinc/88/72/36/537887236.db2.gz WYBBMVSPEMWVFT-UHFFFAOYSA-N 1 2 222.248 0.345 20 30 BCEDLO CC(=O)N1CC(C(=O)NCc2c[nH]c[nH+]2)C1 ZINC000328684688 537887245 /nfs/dbraw/zinc/88/72/45/537887245.db2.gz WYBBMVSPEMWVFT-UHFFFAOYSA-N 1 2 222.248 0.345 20 30 BCEDLO C=C(Cl)C[N@H+]1CC[C@H](S(=O)(=O)NC)C1 ZINC000155877024 345110122 /nfs/dbraw/zinc/11/01/22/345110122.db2.gz XCVGKFZFJQWABA-QMMMGPOBSA-N 1 2 238.740 0.362 20 30 BCEDLO C=C(Cl)C[N@@H+]1CC[C@H](S(=O)(=O)NC)C1 ZINC000155877024 345110125 /nfs/dbraw/zinc/11/01/25/345110125.db2.gz XCVGKFZFJQWABA-QMMMGPOBSA-N 1 2 238.740 0.362 20 30 BCEDLO C[C@@H](NC(=O)CC#N)[C@H](C)[NH+]1CCOCC1 ZINC000408313722 345124240 /nfs/dbraw/zinc/12/42/40/345124240.db2.gz MDGYPPZNUQGJCJ-ZJUUUORDSA-N 1 2 225.292 0.125 20 30 BCEDLO COCC#CC[N@@H+]1CCN(C(C)=O)CC1(C)C ZINC000678799727 488285018 /nfs/dbraw/zinc/28/50/18/488285018.db2.gz KLVIOVQSNCSNFQ-UHFFFAOYSA-N 1 2 238.331 0.579 20 30 BCEDLO COCC#CC[N@H+]1CCN(C(C)=O)CC1(C)C ZINC000678799727 488285021 /nfs/dbraw/zinc/28/50/21/488285021.db2.gz KLVIOVQSNCSNFQ-UHFFFAOYSA-N 1 2 238.331 0.579 20 30 BCEDLO CC(C)(C#N)C(=O)N1CC[NH+](C2CC2)CC1 ZINC000044752679 323087156 /nfs/dbraw/zinc/08/71/56/323087156.db2.gz ORKXFTBQWIHGPU-UHFFFAOYSA-N 1 2 221.304 0.843 20 30 BCEDLO CC#CC[NH2+]Cc1cn([C@H](C)C(=O)OC)nn1 ZINC000600975938 345577194 /nfs/dbraw/zinc/57/71/94/345577194.db2.gz GOJFQGUVRVDJQQ-SECBINFHSA-N 1 2 236.275 0.125 20 30 BCEDLO C[C@@]1(C#N)CCC[N@H+](CCN2CCNC2=O)C1 ZINC000588967139 345836360 /nfs/dbraw/zinc/83/63/60/345836360.db2.gz PHRTUFNDPDJDHR-LBPRGKRZSA-N 1 2 236.319 0.637 20 30 BCEDLO C[C@@]1(C#N)CCC[N@@H+](CCN2CCNC2=O)C1 ZINC000588967139 345836362 /nfs/dbraw/zinc/83/63/62/345836362.db2.gz PHRTUFNDPDJDHR-LBPRGKRZSA-N 1 2 236.319 0.637 20 30 BCEDLO N#Cc1cc(C[N@H+]2C[C@@H](F)C[C@H]2CO)ccn1 ZINC000585801209 345992409 /nfs/dbraw/zinc/99/24/09/345992409.db2.gz PWFXEJKBLFPRTM-JQWIXIFHSA-N 1 2 235.262 0.858 20 30 BCEDLO N#Cc1cc(C[N@@H+]2C[C@@H](F)C[C@H]2CO)ccn1 ZINC000585801209 345992413 /nfs/dbraw/zinc/99/24/13/345992413.db2.gz PWFXEJKBLFPRTM-JQWIXIFHSA-N 1 2 235.262 0.858 20 30 BCEDLO Cc1[nH]c(C(=O)N[C@H]2CCc3ncnn3C2)c[nH+]1 ZINC000328755331 537935692 /nfs/dbraw/zinc/93/56/92/537935692.db2.gz FDRNQBOKRSIEPB-QMMMGPOBSA-N 1 2 246.274 0.629 20 30 BCEDLO C=CCN1CC[C@@H](N(C)Cc2[nH]cc(C)[nH+]2)C1=O ZINC000628259237 346259562 /nfs/dbraw/zinc/25/95/62/346259562.db2.gz MMMYBCNTLJKQEJ-LLVKDONJSA-N 1 2 248.330 0.937 20 30 BCEDLO C=CCCC(=O)NCC[N@@H+]1CCO[C@@H](C)C1 ZINC000588106212 346634762 /nfs/dbraw/zinc/63/47/62/346634762.db2.gz RMWGBPKOBDXDER-NSHDSACASA-N 1 2 226.320 0.790 20 30 BCEDLO C=CCCC(=O)NCC[N@H+]1CCO[C@@H](C)C1 ZINC000588106212 346634766 /nfs/dbraw/zinc/63/47/66/346634766.db2.gz RMWGBPKOBDXDER-NSHDSACASA-N 1 2 226.320 0.790 20 30 BCEDLO C#CCN(CC#C)C(=O)[C@@H]1CCc2[nH+]ccn2C1 ZINC000364411785 347415103 /nfs/dbraw/zinc/41/51/03/347415103.db2.gz BQQRFTQZNTZWDY-GFCCVEGCSA-N 1 2 241.294 0.541 20 30 BCEDLO C=CCCOCC(=O)N(C)Cc1c[nH+]c[nH]1 ZINC000616924583 347455618 /nfs/dbraw/zinc/45/56/18/347455618.db2.gz ONEAEAGQFGTGKX-UHFFFAOYSA-N 1 2 223.276 0.961 20 30 BCEDLO C=CCCOCC(=O)N(C)Cc1c[nH]c[nH+]1 ZINC000616924583 347455621 /nfs/dbraw/zinc/45/56/21/347455621.db2.gz ONEAEAGQFGTGKX-UHFFFAOYSA-N 1 2 223.276 0.961 20 30 BCEDLO C=CCC[N@@H+](C)Cc1nc(N)nc(N)n1 ZINC000276517322 166260068 /nfs/dbraw/zinc/26/00/68/166260068.db2.gz YKDLTSQHRUTJDJ-UHFFFAOYSA-N 1 2 208.269 0.044 20 30 BCEDLO C=CCC[N@H+](C)Cc1nc(N)nc(N)n1 ZINC000276517322 166260071 /nfs/dbraw/zinc/26/00/71/166260071.db2.gz YKDLTSQHRUTJDJ-UHFFFAOYSA-N 1 2 208.269 0.044 20 30 BCEDLO N#CCCC[N@H+](C1CC1)[C@H]1CCS(=O)(=O)C1 ZINC000109767367 347465845 /nfs/dbraw/zinc/46/58/45/347465845.db2.gz WXWXJJKRXIRYKE-NSHDSACASA-N 1 2 242.344 0.942 20 30 BCEDLO N#CCCC[N@@H+](C1CC1)[C@H]1CCS(=O)(=O)C1 ZINC000109767367 347465847 /nfs/dbraw/zinc/46/58/47/347465847.db2.gz WXWXJJKRXIRYKE-NSHDSACASA-N 1 2 242.344 0.942 20 30 BCEDLO C#C[C@@H](C)NC(=O)N1CC[C@@H](c2[nH+]ccn2C)C1 ZINC000364879414 347578074 /nfs/dbraw/zinc/57/80/74/347578074.db2.gz IJKDNXXQQXPAIY-GHMZBOCLSA-N 1 2 246.314 0.941 20 30 BCEDLO C#C[C@H](C)NC(=O)N1CC[C@@H](c2[nH+]ccn2C)C1 ZINC000364879430 347578189 /nfs/dbraw/zinc/57/81/89/347578189.db2.gz IJKDNXXQQXPAIY-WDEREUQCSA-N 1 2 246.314 0.941 20 30 BCEDLO C[N@H+](CCC#N)C[C@@H](O)CN1CC(C)(F)C1 ZINC000591241785 347633027 /nfs/dbraw/zinc/63/30/27/347633027.db2.gz QRQBMCBPLBGOBK-SNVBAGLBSA-N 1 2 229.299 0.237 20 30 BCEDLO C[N@@H+](CCC#N)C[C@@H](O)CN1CC(C)(F)C1 ZINC000591241785 347633031 /nfs/dbraw/zinc/63/30/31/347633031.db2.gz QRQBMCBPLBGOBK-SNVBAGLBSA-N 1 2 229.299 0.237 20 30 BCEDLO CC#CCNC(=O)[C@H]1CCc2[nH+]ccn2C1 ZINC000364950451 347607324 /nfs/dbraw/zinc/60/73/24/347607324.db2.gz OUXVCDUGNFAZFB-JTQLQIEISA-N 1 2 217.272 0.585 20 30 BCEDLO Cc1cc(N2CC[C@@H](CC(N)=O)C2)c(C#N)c[nH+]1 ZINC000591825079 347702049 /nfs/dbraw/zinc/70/20/49/347702049.db2.gz FIIJHPWZSBEXNF-JTQLQIEISA-N 1 2 244.298 0.963 20 30 BCEDLO Cc1nc(N2CC[C@](O)(CC#N)C2)cc[nH+]1 ZINC000591976242 347723765 /nfs/dbraw/zinc/72/37/65/347723765.db2.gz NCEXKZPPIBPASY-LLVKDONJSA-N 1 2 218.260 0.640 20 30 BCEDLO C[C@H](O)C[N@H+](C)Cc1ccncc1C#N ZINC000592073401 347729271 /nfs/dbraw/zinc/72/92/71/347729271.db2.gz XWBAWTUIPPGTPR-VIFPVBQESA-N 1 2 205.261 0.766 20 30 BCEDLO C[C@H](O)C[N@@H+](C)Cc1ccncc1C#N ZINC000592073401 347729274 /nfs/dbraw/zinc/72/92/74/347729274.db2.gz XWBAWTUIPPGTPR-VIFPVBQESA-N 1 2 205.261 0.766 20 30 BCEDLO C[C@H](O)C[N@H+](CCO)Cc1ccncc1C#N ZINC000592121761 347736917 /nfs/dbraw/zinc/73/69/17/347736917.db2.gz CJMSSZUQOWCELL-JTQLQIEISA-N 1 2 235.287 0.128 20 30 BCEDLO C[C@H](O)C[N@@H+](CCO)Cc1ccncc1C#N ZINC000592121761 347736919 /nfs/dbraw/zinc/73/69/19/347736919.db2.gz CJMSSZUQOWCELL-JTQLQIEISA-N 1 2 235.287 0.128 20 30 BCEDLO N#CC[C@]1(O)CC[N@H+](CC2(C#N)CC2)C1 ZINC000592150220 347741745 /nfs/dbraw/zinc/74/17/45/347741745.db2.gz BDTIIVXXINUWLF-NSHDSACASA-N 1 2 205.261 0.641 20 30 BCEDLO N#CC[C@]1(O)CC[N@@H+](CC2(C#N)CC2)C1 ZINC000592150220 347741747 /nfs/dbraw/zinc/74/17/47/347741747.db2.gz BDTIIVXXINUWLF-NSHDSACASA-N 1 2 205.261 0.641 20 30 BCEDLO N#CC[C@]1(O)CC[N@H+](Cc2cc[nH]n2)C1 ZINC000592154570 347744601 /nfs/dbraw/zinc/74/46/01/347744601.db2.gz UFZAXSKIZAMOCD-JTQLQIEISA-N 1 2 206.249 0.260 20 30 BCEDLO N#CC[C@]1(O)CC[N@@H+](Cc2cc[nH]n2)C1 ZINC000592154570 347744604 /nfs/dbraw/zinc/74/46/04/347744604.db2.gz UFZAXSKIZAMOCD-JTQLQIEISA-N 1 2 206.249 0.260 20 30 BCEDLO COc1ncccc1C[N@@H+]1CC[C@@](O)(CC#N)C1 ZINC000592155092 347745397 /nfs/dbraw/zinc/74/53/97/347745397.db2.gz XTHKDKABEBRZIT-ZDUSSCGKSA-N 1 2 247.298 0.941 20 30 BCEDLO COc1ncccc1C[N@H+]1CC[C@@](O)(CC#N)C1 ZINC000592155092 347745399 /nfs/dbraw/zinc/74/53/99/347745399.db2.gz XTHKDKABEBRZIT-ZDUSSCGKSA-N 1 2 247.298 0.941 20 30 BCEDLO COC(=O)[C@H]1C[C@@H](O)C[N@H+](CC2(C#N)CC2)C1 ZINC000592191987 347749618 /nfs/dbraw/zinc/74/96/18/347749618.db2.gz BFPDSVBMVIMAGP-VHSXEESVSA-N 1 2 238.287 0.146 20 30 BCEDLO COC(=O)[C@H]1C[C@@H](O)C[N@@H+](CC2(C#N)CC2)C1 ZINC000592191987 347749620 /nfs/dbraw/zinc/74/96/20/347749620.db2.gz BFPDSVBMVIMAGP-VHSXEESVSA-N 1 2 238.287 0.146 20 30 BCEDLO COc1nccnc1C[N@@H+]1CC[C@](O)(CC#N)C1 ZINC000592524562 347795005 /nfs/dbraw/zinc/79/50/05/347795005.db2.gz GEKPKADPVNSGSL-GFCCVEGCSA-N 1 2 248.286 0.336 20 30 BCEDLO COc1nccnc1C[N@H+]1CC[C@](O)(CC#N)C1 ZINC000592524562 347795006 /nfs/dbraw/zinc/79/50/06/347795006.db2.gz GEKPKADPVNSGSL-GFCCVEGCSA-N 1 2 248.286 0.336 20 30 BCEDLO N#CCC[NH2+][C@H]1CCCc2c1cnn2CCO ZINC000592429460 347785120 /nfs/dbraw/zinc/78/51/20/347785120.db2.gz KXKJLAPSJYAUFP-NSHDSACASA-N 1 2 234.303 0.756 20 30 BCEDLO CC[C@@H]1CO[C@@H](CC)C[N@@H+]1CC(=O)NCC#N ZINC000593058029 347848177 /nfs/dbraw/zinc/84/81/77/347848177.db2.gz ICQQLIWJMHGVGD-MNOVXSKESA-N 1 2 239.319 0.516 20 30 BCEDLO CC[C@@H]1CO[C@@H](CC)C[N@H+]1CC(=O)NCC#N ZINC000593058029 347848180 /nfs/dbraw/zinc/84/81/80/347848180.db2.gz ICQQLIWJMHGVGD-MNOVXSKESA-N 1 2 239.319 0.516 20 30 BCEDLO CC[C@H](C#N)C(=O)NCC[N@@H+]1CCO[C@@H](C)C1 ZINC000593443374 347892182 /nfs/dbraw/zinc/89/21/82/347892182.db2.gz GNFHVQVSEVZYFP-WDEREUQCSA-N 1 2 239.319 0.373 20 30 BCEDLO CC[C@H](C#N)C(=O)NCC[N@H+]1CCO[C@@H](C)C1 ZINC000593443374 347892184 /nfs/dbraw/zinc/89/21/84/347892184.db2.gz GNFHVQVSEVZYFP-WDEREUQCSA-N 1 2 239.319 0.373 20 30 BCEDLO CC[C@@H](CC#N)[NH2+]CC(=O)NC[C@@H]1CCCO1 ZINC000594010000 347985697 /nfs/dbraw/zinc/98/56/97/347985697.db2.gz TXUJVNGAFDUKSP-QWRGUYRKSA-N 1 2 239.319 0.563 20 30 BCEDLO CC#CCC[N@H+]1C[C@@H](O)C[C@@H]1C(=O)OC ZINC000168545210 187385710 /nfs/dbraw/zinc/38/57/10/187385710.db2.gz JHNLCNWMRVUQDT-VHSXEESVSA-N 1 2 211.261 0.008 20 30 BCEDLO CC#CCC[N@@H+]1C[C@@H](O)C[C@@H]1C(=O)OC ZINC000168545210 187385711 /nfs/dbraw/zinc/38/57/11/187385711.db2.gz JHNLCNWMRVUQDT-VHSXEESVSA-N 1 2 211.261 0.008 20 30 BCEDLO C[C@@H](C[NH+]1CC(CC#N)C1)S(C)(=O)=O ZINC000594715719 348105617 /nfs/dbraw/zinc/10/56/17/348105617.db2.gz AQTWKSBKFNMELX-QMMMGPOBSA-N 1 2 216.306 0.265 20 30 BCEDLO N#CCC1C[NH+](C[C@@H](O)C(F)(F)F)C1 ZINC000594716071 348105684 /nfs/dbraw/zinc/10/56/84/348105684.db2.gz HXNNLVNKKSJNOR-SSDOTTSWSA-N 1 2 208.183 0.755 20 30 BCEDLO CC#CC[NH2+]Cc1cn(CCCC#N)nn1 ZINC000594648838 348087633 /nfs/dbraw/zinc/08/76/33/348087633.db2.gz DUBPKUVEZIBVEW-UHFFFAOYSA-N 1 2 217.276 0.695 20 30 BCEDLO N#CC[N@@H+](C[C@@H]1CNC(=O)C1)C1CCCC1 ZINC000595329772 348228398 /nfs/dbraw/zinc/22/83/98/348228398.db2.gz WEMMMUBOJKLJSV-JTQLQIEISA-N 1 2 221.304 0.891 20 30 BCEDLO N#CC[N@H+](C[C@@H]1CNC(=O)C1)C1CCCC1 ZINC000595329772 348228400 /nfs/dbraw/zinc/22/84/00/348228400.db2.gz WEMMMUBOJKLJSV-JTQLQIEISA-N 1 2 221.304 0.891 20 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208.305 0.856 20 30 BCEDLO C#CC[N@H+](CC(=O)NCC(C)C)C1CC1 ZINC000274170841 188091705 /nfs/dbraw/zinc/09/17/05/188091705.db2.gz NOYNDNXNUUNJEB-UHFFFAOYSA-N 1 2 208.305 0.856 20 30 BCEDLO C#CCC[N@H+]1CCN(CC(C)C)C(=O)C1 ZINC000275147449 188093856 /nfs/dbraw/zinc/09/38/56/188093856.db2.gz XAYFJKRKINCQGJ-UHFFFAOYSA-N 1 2 208.305 0.810 20 30 BCEDLO C#CCC[N@@H+]1CCN(CC(C)C)C(=O)C1 ZINC000275147449 188093858 /nfs/dbraw/zinc/09/38/58/188093858.db2.gz XAYFJKRKINCQGJ-UHFFFAOYSA-N 1 2 208.305 0.810 20 30 BCEDLO Cc1nn(Cc2c[nH+]cn2C)c(N)c1C#N ZINC000268451852 188088873 /nfs/dbraw/zinc/08/88/73/188088873.db2.gz FYVQNBHHIKPIKX-UHFFFAOYSA-N 1 2 216.248 0.427 20 30 BCEDLO C[N@@H+]1CCO[C@H](CNC(=O)CCCC#N)C1 ZINC000330905515 353198246 /nfs/dbraw/zinc/19/82/46/353198246.db2.gz UWBBPAGZNIBYLY-SNVBAGLBSA-N 1 2 225.292 0.127 20 30 BCEDLO C[N@H+]1CCO[C@H](CNC(=O)CCCC#N)C1 ZINC000330905515 353198247 /nfs/dbraw/zinc/19/82/47/353198247.db2.gz UWBBPAGZNIBYLY-SNVBAGLBSA-N 1 2 225.292 0.127 20 30 BCEDLO C[C@@H](C[NH+]1CCOCC1)NC(=O)CCCC#N ZINC000330905545 353198445 /nfs/dbraw/zinc/19/84/45/353198445.db2.gz UXINIOCHMTYVIJ-NSHDSACASA-N 1 2 239.319 0.517 20 30 BCEDLO O=C(NCC[NH+]1CCOCC1)NCC(F)F ZINC000330934811 353201808 /nfs/dbraw/zinc/20/18/08/353201808.db2.gz KJNJTXQWWKUMJG-UHFFFAOYSA-N 1 2 237.250 0.087 20 30 BCEDLO CCOC(=O)[C@H](C)[N@@H+]1CC[C@@H](NC(=O)NC)C1 ZINC000330964410 353204511 /nfs/dbraw/zinc/20/45/11/353204511.db2.gz ZNAUIFKAFXXDON-DTWKUNHWSA-N 1 2 243.307 0.146 20 30 BCEDLO CCOC(=O)[C@H](C)[N@H+]1CC[C@@H](NC(=O)NC)C1 ZINC000330964410 353204514 /nfs/dbraw/zinc/20/45/14/353204514.db2.gz ZNAUIFKAFXXDON-DTWKUNHWSA-N 1 2 243.307 0.146 20 30 BCEDLO CN(CC(C)(C)O)C(=O)NCc1[nH+]ccn1C ZINC000330999944 353210556 /nfs/dbraw/zinc/21/05/56/353210556.db2.gz ZXERAXCHZFEGHW-UHFFFAOYSA-N 1 2 240.307 0.537 20 30 BCEDLO CC[C@@H](C#N)NC(=O)CCc1c[nH+]cn1C ZINC000331049720 353213059 /nfs/dbraw/zinc/21/30/59/353213059.db2.gz HTWXFYZWIQHYKM-VIFPVBQESA-N 1 2 220.276 0.771 20 30 BCEDLO 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C=C[C@H]1CCCC[N@@H+]1Cc1nc(N)nc(N)n1 ZINC000331147314 353222301 /nfs/dbraw/zinc/22/23/01/353222301.db2.gz NSRKRADXXKOKNZ-QMMMGPOBSA-N 1 2 234.307 0.237 20 30 BCEDLO Cc1[nH]c(C(=O)NC[C@@H](C)c2nncn2C)c[nH+]1 ZINC000331153100 353223269 /nfs/dbraw/zinc/22/32/69/353223269.db2.gz CEKCTVOOMXQIJL-SSDOTTSWSA-N 1 2 248.290 0.955 20 30 BCEDLO CCC(=O)N(CCC#N)CC[NH+]1CCOCC1 ZINC000070243032 353257796 /nfs/dbraw/zinc/25/77/96/353257796.db2.gz NJIZLMXBWQJGOC-UHFFFAOYSA-N 1 2 239.319 0.471 20 30 BCEDLO N#Cc1csc(C[N@H+]2CCC[C@@H](O)C2)n1 ZINC000356057616 188188557 /nfs/dbraw/zinc/18/85/57/188188557.db2.gz NMMNIAYSIUWURP-SECBINFHSA-N 1 2 223.301 0.971 20 30 BCEDLO N#Cc1csc(C[N@@H+]2CCC[C@@H](O)C2)n1 ZINC000356057616 188188559 /nfs/dbraw/zinc/18/85/59/188188559.db2.gz NMMNIAYSIUWURP-SECBINFHSA-N 1 2 223.301 0.971 20 30 BCEDLO C=CC[N@@H+](C)Cc1cn(C[C@@H]2CCOC2)nn1 ZINC000639068629 353378173 /nfs/dbraw/zinc/37/81/73/353378173.db2.gz YKMOEBDZBOFPFO-NSHDSACASA-N 1 2 236.319 0.932 20 30 BCEDLO C=CC[N@H+](C)Cc1cn(C[C@@H]2CCOC2)nn1 ZINC000639068629 353378175 /nfs/dbraw/zinc/37/81/75/353378175.db2.gz YKMOEBDZBOFPFO-NSHDSACASA-N 1 2 236.319 0.932 20 30 BCEDLO C=CCN1CC[C@H](N(C)Cc2[nH+]ccn2C)C1=O ZINC000281397706 353446040 /nfs/dbraw/zinc/44/60/40/353446040.db2.gz XGSOHYXIFLAJHL-NSHDSACASA-N 1 2 248.330 0.639 20 30 BCEDLO C=CCN(C)C(=O)CCc1c[nH+]cn1C ZINC000281408517 353446857 /nfs/dbraw/zinc/44/68/57/353446857.db2.gz AFFOUXXTRFNZRD-UHFFFAOYSA-N 1 2 207.277 0.997 20 30 BCEDLO C#C[C@@H](C)NC(=O)CCc1c[nH+]cn1C ZINC000281758371 353451145 /nfs/dbraw/zinc/45/11/45/353451145.db2.gz ZPBMCIQMYKWGGO-SECBINFHSA-N 1 2 205.261 0.491 20 30 BCEDLO CC#CC(=O)N[C@H](C)[C@H](C)[NH+]1CCOCC1 ZINC000283038441 353488703 /nfs/dbraw/zinc/48/87/03/353488703.db2.gz BREWOUMABJIPHI-MNOVXSKESA-N 1 2 224.304 0.235 20 30 BCEDLO C=CCN1CC[C@H]([N@@H+]2CCc3n[nH]cc3C2)C1=O ZINC000282092857 353462574 /nfs/dbraw/zinc/46/25/74/353462574.db2.gz VJUSIEBEDCEQCS-LBPRGKRZSA-N 1 2 246.314 0.555 20 30 BCEDLO C=CCN1CC[C@H]([N@H+]2CCc3n[nH]cc3C2)C1=O ZINC000282092857 353462576 /nfs/dbraw/zinc/46/25/76/353462576.db2.gz VJUSIEBEDCEQCS-LBPRGKRZSA-N 1 2 246.314 0.555 20 30 BCEDLO C#CC[NH+]1CCN(c2nnc(C)n2CC)CC1 ZINC000283078625 353493973 /nfs/dbraw/zinc/49/39/73/353493973.db2.gz KWEFDRVRUNPNFQ-UHFFFAOYSA-N 1 2 233.319 0.362 20 30 BCEDLO COCCCNC(=O)C[NH+]1CCC(C#N)CC1 ZINC000061040385 353512737 /nfs/dbraw/zinc/51/27/37/353512737.db2.gz CQULVNDHJNOSBM-UHFFFAOYSA-N 1 2 239.319 0.375 20 30 BCEDLO C=C(Br)C[N@H+]1CC[C@H](O)C1 ZINC000061708296 353523766 /nfs/dbraw/zinc/52/37/66/353523766.db2.gz ZTQWPJWJJVZQLF-ZETCQYMHSA-N 1 2 206.083 0.962 20 30 BCEDLO C=C(Br)C[N@@H+]1CC[C@H](O)C1 ZINC000061708296 353523768 /nfs/dbraw/zinc/52/37/68/353523768.db2.gz ZTQWPJWJJVZQLF-ZETCQYMHSA-N 1 2 206.083 0.962 20 30 BCEDLO C#CCCCC(=O)NCCn1cc[nH+]c1 ZINC000192080804 353542187 /nfs/dbraw/zinc/54/21/87/353542187.db2.gz VXUFVESVUKMLOO-UHFFFAOYSA-N 1 2 205.261 0.803 20 30 BCEDLO C#Cc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2C)cc1 ZINC000289277508 353621476 /nfs/dbraw/zinc/62/14/76/353621476.db2.gz FRZPASGOPWQCJY-NSHDSACASA-N 1 2 228.295 0.988 20 30 BCEDLO C#Cc1ccc(C[N@H+]2CCNC(=O)[C@@H]2C)cc1 ZINC000289277508 353621480 /nfs/dbraw/zinc/62/14/80/353621480.db2.gz FRZPASGOPWQCJY-NSHDSACASA-N 1 2 228.295 0.988 20 30 BCEDLO C=C[C@@](C)(O)CC(=O)NCCn1cc[nH+]c1 ZINC000289648918 353624056 /nfs/dbraw/zinc/62/40/56/353624056.db2.gz VICRSZHTEJOWGL-LLVKDONJSA-N 1 2 223.276 0.326 20 30 BCEDLO C=C[C@](C)(O)CC(=O)N[C@@H](C)Cn1cc[nH+]c1 ZINC000289672805 353626072 /nfs/dbraw/zinc/62/60/72/353626072.db2.gz WQBHVEHONLOYGB-JQWIXIFHSA-N 1 2 237.303 0.715 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCOC[C@H]1CCOC ZINC000291229018 353682671 /nfs/dbraw/zinc/68/26/71/353682671.db2.gz MFEMCFXZPRKYOD-LLVKDONJSA-N 1 2 242.319 0.026 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCOC[C@H]1CCOC ZINC000291229018 353682673 /nfs/dbraw/zinc/68/26/73/353682673.db2.gz MFEMCFXZPRKYOD-LLVKDONJSA-N 1 2 242.319 0.026 20 30 BCEDLO COC[C@](C)(O)CNc1cc(C)[nH+]cc1C#N ZINC000399026430 353687368 /nfs/dbraw/zinc/68/73/68/353687368.db2.gz HNXBHEUAZYBJGO-GFCCVEGCSA-N 1 2 235.287 0.493 20 30 BCEDLO C=CCN1CC[C@@H]([N@H+](C)Cc2n[nH]cc2C)C1=O ZINC000291443789 353693171 /nfs/dbraw/zinc/69/31/71/353693171.db2.gz CBNXYODOTMLEOY-GFCCVEGCSA-N 1 2 248.330 0.937 20 30 BCEDLO C=CCN1CC[C@@H]([N@@H+](C)Cc2n[nH]cc2C)C1=O ZINC000291443789 353693174 /nfs/dbraw/zinc/69/31/74/353693174.db2.gz CBNXYODOTMLEOY-GFCCVEGCSA-N 1 2 248.330 0.937 20 30 BCEDLO C=CC[N@@H+](C[C@H](C)O)[C@@H]1CCS(=O)(=O)C1 ZINC000194949511 353706605 /nfs/dbraw/zinc/70/66/05/353706605.db2.gz QLXCGJFKKAKKSG-VHSXEESVSA-N 1 2 233.333 0.042 20 30 BCEDLO C=CC[N@H+](C[C@H](C)O)[C@@H]1CCS(=O)(=O)C1 ZINC000194949511 353706608 /nfs/dbraw/zinc/70/66/08/353706608.db2.gz QLXCGJFKKAKKSG-VHSXEESVSA-N 1 2 233.333 0.042 20 30 BCEDLO CC#CC(=O)NCc1c[nH+]ccc1OC ZINC000294666161 353783527 /nfs/dbraw/zinc/78/35/27/353783527.db2.gz RWJDRDFTOHYCTF-UHFFFAOYSA-N 1 2 204.229 0.730 20 30 BCEDLO C#CCO[C@@H](C)C(=O)N(C)CCCn1cc[nH+]c1 ZINC000294901611 353798157 /nfs/dbraw/zinc/79/81/57/353798157.db2.gz JOAKPIYUYXVHOB-LBPRGKRZSA-N 1 2 249.314 0.770 20 30 BCEDLO C#CCO[C@H](C)C(=O)NCc1c[nH+]ccc1OC ZINC000295449965 353807968 /nfs/dbraw/zinc/80/79/68/353807968.db2.gz XITZKDAVEFUPLJ-SNVBAGLBSA-N 1 2 248.282 0.745 20 30 BCEDLO N#Cc1cc(C(=O)NCc2[nH]cc[nH+]2)ccn1 ZINC000356010394 181084091 /nfs/dbraw/zinc/08/40/91/181084091.db2.gz ZREXGWVNYDASAL-UHFFFAOYSA-N 1 2 227.227 0.606 20 30 BCEDLO N#Cc1ccc(C(=O)N2CCn3c[nH+]cc3C2)[nH]1 ZINC000290962329 181098458 /nfs/dbraw/zinc/09/84/58/181098458.db2.gz RUYJNWXNJPDZEA-UHFFFAOYSA-N 1 2 241.254 0.739 20 30 BCEDLO CN1CC[N@H+](CC2(O)CCC2)C[C@@H]1C#N ZINC000332050692 134003771 /nfs/dbraw/zinc/00/37/71/134003771.db2.gz ZUMXOLMZUADSFX-JTQLQIEISA-N 1 2 209.293 0.041 20 30 BCEDLO CN1CC[N@@H+](CC2(O)CCC2)C[C@@H]1C#N ZINC000332050692 134003772 /nfs/dbraw/zinc/00/37/72/134003772.db2.gz ZUMXOLMZUADSFX-JTQLQIEISA-N 1 2 209.293 0.041 20 30 BCEDLO N#Cc1ccc([C@H](O)C[N@@H+]2CCNC(=O)C2)cc1 ZINC000034674218 181130187 /nfs/dbraw/zinc/13/01/87/181130187.db2.gz CLZVXNHLJZEFIR-GFCCVEGCSA-N 1 2 245.282 0.023 20 30 BCEDLO N#Cc1ccc([C@H](O)C[N@H+]2CCNC(=O)C2)cc1 ZINC000034674218 181130188 /nfs/dbraw/zinc/13/01/88/181130188.db2.gz CLZVXNHLJZEFIR-GFCCVEGCSA-N 1 2 245.282 0.023 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+](C)C[C@H]1CCCO1 ZINC000301052918 363393365 /nfs/dbraw/zinc/39/33/65/363393365.db2.gz XDEKBYGTIVZJFG-NXEZZACHSA-N 1 2 213.277 0.825 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+](C)C[C@H]1CCCO1 ZINC000301052918 363393372 /nfs/dbraw/zinc/39/33/72/363393372.db2.gz XDEKBYGTIVZJFG-NXEZZACHSA-N 1 2 213.277 0.825 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1CCC[C@@H](OC)C1 ZINC000301054088 363396722 /nfs/dbraw/zinc/39/67/22/363396722.db2.gz ZRBGLOYVXJHPCV-ZJUUUORDSA-N 1 2 213.277 0.825 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1CCC[C@@H](OC)C1 ZINC000301054088 363396728 /nfs/dbraw/zinc/39/67/28/363396728.db2.gz ZRBGLOYVXJHPCV-ZJUUUORDSA-N 1 2 213.277 0.825 20 30 BCEDLO N#Cc1ccncc1C(=O)NCCc1[nH]cc[nH+]1 ZINC000362771499 181158762 /nfs/dbraw/zinc/15/87/62/181158762.db2.gz YLRFJFYWRMHBQI-UHFFFAOYSA-N 1 2 241.254 0.649 20 30 BCEDLO N#Cc1cnc(NCc2ccc(N)[nH+]c2)cn1 ZINC000302837259 181163709 /nfs/dbraw/zinc/16/37/09/181163709.db2.gz XINKYXXNYRREMD-UHFFFAOYSA-N 1 2 226.243 0.938 20 30 BCEDLO C=CCCN(C)C(=O)[C@@H]1COCC[N@H+]1CC ZINC000346833740 355130369 /nfs/dbraw/zinc/13/03/69/355130369.db2.gz WDABNRFNQYQNCP-NSHDSACASA-N 1 2 226.320 0.742 20 30 BCEDLO C=CCCN(C)C(=O)[C@@H]1COCC[N@@H+]1CC ZINC000346833740 355130372 /nfs/dbraw/zinc/13/03/72/355130372.db2.gz WDABNRFNQYQNCP-NSHDSACASA-N 1 2 226.320 0.742 20 30 BCEDLO C=C[C@@H]([NH2+]CC(C)(C)COC)C(=O)OC ZINC000389584120 355216528 /nfs/dbraw/zinc/21/65/28/355216528.db2.gz IPXUPKMJDVPJSQ-SECBINFHSA-N 1 2 215.293 0.976 20 30 BCEDLO C=CC[C@@H](CO)NC(=O)[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000613485333 363455066 /nfs/dbraw/zinc/45/50/66/363455066.db2.gz KCHJFBMBWCPXBQ-ZJUUUORDSA-N 1 2 249.314 0.568 20 30 BCEDLO C=CC[C@@H](CO)NC(=O)[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000613485333 363455073 /nfs/dbraw/zinc/45/50/73/363455073.db2.gz KCHJFBMBWCPXBQ-ZJUUUORDSA-N 1 2 249.314 0.568 20 30 BCEDLO C=CC[C@H](CO)NC(=O)[C@@H]1C[C@H]1c1c[nH+]cn1C ZINC000613484984 363455604 /nfs/dbraw/zinc/45/56/04/363455604.db2.gz GWQUZEHAORKDOE-GMTAPVOTSA-N 1 2 249.314 0.577 20 30 BCEDLO C=C(C)CNC(=O)NC[C@@H]1COCC[N@H+]1C ZINC000623908540 355855062 /nfs/dbraw/zinc/85/50/62/355855062.db2.gz FZFDGYLZEBAAMN-SNVBAGLBSA-N 1 2 227.308 0.192 20 30 BCEDLO C=C(C)CNC(=O)NC[C@@H]1COCC[N@@H+]1C ZINC000623908540 355855064 /nfs/dbraw/zinc/85/50/64/355855064.db2.gz FZFDGYLZEBAAMN-SNVBAGLBSA-N 1 2 227.308 0.192 20 30 BCEDLO O=C(N[C@H]1CCc2[nH+]c[nH]c2C1)N1CCCO1 ZINC000329755615 356113095 /nfs/dbraw/zinc/11/30/95/356113095.db2.gz YEMNYRJNPRDISQ-QMMMGPOBSA-N 1 2 236.275 0.818 20 30 BCEDLO O=C(N[C@H]1CCc2[nH]c[nH+]c2C1)N1CCCO1 ZINC000329755615 356113101 /nfs/dbraw/zinc/11/31/01/356113101.db2.gz YEMNYRJNPRDISQ-QMMMGPOBSA-N 1 2 236.275 0.818 20 30 BCEDLO C=C[C@](C)(O)CC(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000623260450 356120242 /nfs/dbraw/zinc/12/02/42/356120242.db2.gz DGRMNOZUBJJGAW-SKDRFNHKSA-N 1 2 235.287 0.251 20 30 BCEDLO C[C@@H]1COCC[N@@H+]1CCNc1cncc(C#N)n1 ZINC000420585007 192246970 /nfs/dbraw/zinc/24/69/70/192246970.db2.gz NJFVBROVKRCKHW-SNVBAGLBSA-N 1 2 247.302 0.481 20 30 BCEDLO C[C@@H]1COCC[N@H+]1CCNc1cncc(C#N)n1 ZINC000420585007 192246973 /nfs/dbraw/zinc/24/69/73/192246973.db2.gz NJFVBROVKRCKHW-SNVBAGLBSA-N 1 2 247.302 0.481 20 30 BCEDLO C=CCCCNC(=O)NC[C@H]1COCC[N@H+]1C ZINC000623964575 356575396 /nfs/dbraw/zinc/57/53/96/356575396.db2.gz KTCZTCBFYNDTIB-NSHDSACASA-N 1 2 241.335 0.582 20 30 BCEDLO C=CCCCNC(=O)NC[C@H]1COCC[N@@H+]1C ZINC000623964575 356575401 /nfs/dbraw/zinc/57/54/01/356575401.db2.gz KTCZTCBFYNDTIB-NSHDSACASA-N 1 2 241.335 0.582 20 30 BCEDLO C=C[C@@](C)(O)CC(=O)N[C@H]1CCn2c[nH+]cc2C1 ZINC000623302988 356584764 /nfs/dbraw/zinc/58/47/64/356584764.db2.gz UDXXMNQVDKJCDR-GXFFZTMASA-N 1 2 249.314 0.641 20 30 BCEDLO C=CCN1CC[C@@H]([N@@H+]2CC[C@H](F)C2)C1=O ZINC000336263055 134141328 /nfs/dbraw/zinc/14/13/28/134141328.db2.gz OXQYUHIXLQVYHE-VHSXEESVSA-N 1 2 212.268 0.817 20 30 BCEDLO C=CCN1CC[C@@H]([N@H+]2CC[C@H](F)C2)C1=O ZINC000336263055 134141329 /nfs/dbraw/zinc/14/13/29/134141329.db2.gz OXQYUHIXLQVYHE-VHSXEESVSA-N 1 2 212.268 0.817 20 30 BCEDLO C=C[C@H](O)C(=O)N[C@H](CC)c1[nH]cc[nH+]1 ZINC000613579165 363521057 /nfs/dbraw/zinc/52/10/57/363521057.db2.gz IAZMTFMTZUYQBO-SFYZADRCSA-N 1 2 209.249 0.524 20 30 BCEDLO COCC#CC[NH2+][C@@H](C)c1nnc(C)o1 ZINC000379995180 538463707 /nfs/dbraw/zinc/46/37/07/538463707.db2.gz IQZYLSZWYLBESN-QMMMGPOBSA-N 1 2 209.249 0.678 20 30 BCEDLO CN1CC[N@H+](CC2(CC#N)CC2)CC1=O ZINC000088259572 356644843 /nfs/dbraw/zinc/64/48/43/356644843.db2.gz NXKAAUYHHCCLBI-UHFFFAOYSA-N 1 2 207.277 0.454 20 30 BCEDLO CN1CC[N@@H+](CC2(CC#N)CC2)CC1=O ZINC000088259572 356644848 /nfs/dbraw/zinc/64/48/48/356644848.db2.gz NXKAAUYHHCCLBI-UHFFFAOYSA-N 1 2 207.277 0.454 20 30 BCEDLO N#CC1(F)CC[NH+](CC(=O)NCC2CC2)CC1 ZINC000352457044 134146048 /nfs/dbraw/zinc/14/60/48/134146048.db2.gz BTWMDCNOGQDULM-UHFFFAOYSA-N 1 2 239.294 0.840 20 30 BCEDLO C=CCCS(=O)(=O)N1CC[N@@H+](CC)C[C@H]1C ZINC000352603584 134149222 /nfs/dbraw/zinc/14/92/22/134149222.db2.gz LPBKLAQPICJYFR-LLVKDONJSA-N 1 2 246.376 0.918 20 30 BCEDLO C=CCCS(=O)(=O)N1CC[N@H+](CC)C[C@H]1C ZINC000352603584 134149223 /nfs/dbraw/zinc/14/92/23/134149223.db2.gz LPBKLAQPICJYFR-LLVKDONJSA-N 1 2 246.376 0.918 20 30 BCEDLO CC(=O)N[C@H]1CCN(c2cc(C)[nH+]cc2C#N)C1 ZINC000399450059 356700633 /nfs/dbraw/zinc/70/06/33/356700633.db2.gz QZYBTNLMFGEEGJ-LBPRGKRZSA-N 1 2 244.298 0.977 20 30 BCEDLO Cc1cc(N2CCC[C@@H](C(N)=O)C2)c(C#N)c[nH+]1 ZINC000399470916 356707181 /nfs/dbraw/zinc/70/71/81/356707181.db2.gz YUEVMQCCVBJFBU-SNVBAGLBSA-N 1 2 244.298 0.963 20 30 BCEDLO C=CCOCC(=O)NCC[N@H+]1CCOC[C@H]1C ZINC000355060806 134171662 /nfs/dbraw/zinc/17/16/62/134171662.db2.gz VBIUSSCOUCVACW-LLVKDONJSA-N 1 2 242.319 0.026 20 30 BCEDLO C=CCOCC(=O)NCC[N@@H+]1CCOC[C@H]1C ZINC000355060806 134171663 /nfs/dbraw/zinc/17/16/63/134171663.db2.gz VBIUSSCOUCVACW-LLVKDONJSA-N 1 2 242.319 0.026 20 30 BCEDLO N#CC1(C[N@H+]2CC[C@@H](NC(=O)NC3CC3)C2)CC1 ZINC000355106813 134171946 /nfs/dbraw/zinc/17/19/46/134171946.db2.gz QDFTUNNNZLOBHI-LLVKDONJSA-N 1 2 248.330 0.826 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCO[C@H]2CCC[C@@H]21 ZINC000054343948 363567484 /nfs/dbraw/zinc/56/74/84/363567484.db2.gz VXTNHDVFPBOUBX-QWRGUYRKSA-N 1 2 224.304 0.542 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCO[C@H]2CCC[C@@H]21 ZINC000054343948 363567489 /nfs/dbraw/zinc/56/74/89/363567489.db2.gz VXTNHDVFPBOUBX-QWRGUYRKSA-N 1 2 224.304 0.542 20 30 BCEDLO C[C@@H]1CO[C@H](CO)C[N@@H+]1CC1(C#N)CCC1 ZINC000450493426 202185116 /nfs/dbraw/zinc/18/51/16/202185116.db2.gz CIGKDONVJTTZKV-MNOVXSKESA-N 1 2 224.304 0.762 20 30 BCEDLO C[C@@H]1CO[C@H](CO)C[N@H+]1CC1(C#N)CCC1 ZINC000450493426 202185120 /nfs/dbraw/zinc/18/51/20/202185120.db2.gz CIGKDONVJTTZKV-MNOVXSKESA-N 1 2 224.304 0.762 20 30 BCEDLO C=C(C)[C@@H](CO)[N@H+]1CCO[C@@H](OC)C1 ZINC000639833849 356820670 /nfs/dbraw/zinc/82/06/70/356820670.db2.gz MLPXUSAHJWSNIA-NXEZZACHSA-N 1 2 201.266 0.228 20 30 BCEDLO C=C(C)[C@@H](CO)[N@@H+]1CCO[C@@H](OC)C1 ZINC000639833849 356820672 /nfs/dbraw/zinc/82/06/72/356820672.db2.gz MLPXUSAHJWSNIA-NXEZZACHSA-N 1 2 201.266 0.228 20 30 BCEDLO N#Cc1cnccc1NCC[NH+]1CCOCC1 ZINC000399565180 356978584 /nfs/dbraw/zinc/97/85/84/356978584.db2.gz GOUHOHLICKOEHP-UHFFFAOYSA-N 1 2 232.287 0.119 20 30 BCEDLO C[C@@H](C#N)C(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000357796680 134185054 /nfs/dbraw/zinc/18/50/54/134185054.db2.gz KFJWFGKKLSXLHM-JTQLQIEISA-N 1 2 239.319 0.373 20 30 BCEDLO CCC[C@H](C#N)NC(=O)[C@@H]1C[N@H+](C)CCO1 ZINC000610257916 357389068 /nfs/dbraw/zinc/38/90/68/357389068.db2.gz GYFFUBMTPIRWNJ-ZJUUUORDSA-N 1 2 225.292 0.125 20 30 BCEDLO CCC[C@H](C#N)NC(=O)[C@@H]1C[N@@H+](C)CCO1 ZINC000610257916 357389071 /nfs/dbraw/zinc/38/90/71/357389071.db2.gz GYFFUBMTPIRWNJ-ZJUUUORDSA-N 1 2 225.292 0.125 20 30 BCEDLO Cn1ncnc1C[NH+]1CCC(CC#N)CC1 ZINC000397121720 357503545 /nfs/dbraw/zinc/50/35/45/357503545.db2.gz NLSKWAGGSONWMO-UHFFFAOYSA-N 1 2 219.292 0.941 20 30 BCEDLO CC[N@H+](CC(N)=O)Cc1cc(C#N)ccc1OC ZINC000188461769 357555434 /nfs/dbraw/zinc/55/54/34/357555434.db2.gz IDKORMGPJIHGAG-UHFFFAOYSA-N 1 2 247.298 0.874 20 30 BCEDLO CC[N@@H+](CC(N)=O)Cc1cc(C#N)ccc1OC ZINC000188461769 357555439 /nfs/dbraw/zinc/55/54/39/357555439.db2.gz IDKORMGPJIHGAG-UHFFFAOYSA-N 1 2 247.298 0.874 20 30 BCEDLO C#CC[C@H](C)NC(=O)[C@H]1COCC[N@H+]1CC ZINC000367742183 134216312 /nfs/dbraw/zinc/21/63/12/134216312.db2.gz ZCVDNCQIFMINKI-WDEREUQCSA-N 1 2 224.304 0.235 20 30 BCEDLO C#CC[C@H](C)NC(=O)[C@H]1COCC[N@@H+]1CC ZINC000367742183 134216313 /nfs/dbraw/zinc/21/63/13/134216313.db2.gz ZCVDNCQIFMINKI-WDEREUQCSA-N 1 2 224.304 0.235 20 30 BCEDLO NC(=O)[C@@H]1CCC[N@@H+]1CC#Cc1ccccc1 ZINC000191912827 357803976 /nfs/dbraw/zinc/80/39/76/357803976.db2.gz LFLPGVDHCYYEOO-ZDUSSCGKSA-N 1 2 228.295 0.988 20 30 BCEDLO NC(=O)[C@@H]1CCC[N@H+]1CC#Cc1ccccc1 ZINC000191912827 357803979 /nfs/dbraw/zinc/80/39/79/357803979.db2.gz LFLPGVDHCYYEOO-ZDUSSCGKSA-N 1 2 228.295 0.988 20 30 BCEDLO COC[C@H](C)OC[C@@H](O)C[N@H+](C)CCC#N ZINC000234696471 357822606 /nfs/dbraw/zinc/82/26/06/357822606.db2.gz PUULUQSJBJXBCV-QWRGUYRKSA-N 1 2 230.308 0.244 20 30 BCEDLO COC[C@H](C)OC[C@@H](O)C[N@@H+](C)CCC#N ZINC000234696471 357822607 /nfs/dbraw/zinc/82/26/07/357822607.db2.gz PUULUQSJBJXBCV-QWRGUYRKSA-N 1 2 230.308 0.244 20 30 BCEDLO C#CC[N@H+]1CC[C@@H](OC)C[C@H]1C(=O)OC ZINC000370231452 134224980 /nfs/dbraw/zinc/22/49/80/134224980.db2.gz SAFAIGQRGMHSBT-ZJUUUORDSA-N 1 2 211.261 0.272 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H](OC)C[C@H]1C(=O)OC ZINC000370231452 134224981 /nfs/dbraw/zinc/22/49/81/134224981.db2.gz SAFAIGQRGMHSBT-ZJUUUORDSA-N 1 2 211.261 0.272 20 30 BCEDLO COC[C@@H](C)OC[C@H](O)C[N@H+](C)CCC#N ZINC000234822332 357832902 /nfs/dbraw/zinc/83/29/02/357832902.db2.gz PUULUQSJBJXBCV-GHMZBOCLSA-N 1 2 230.308 0.244 20 30 BCEDLO COC[C@@H](C)OC[C@H](O)C[N@@H+](C)CCC#N ZINC000234822332 357832903 /nfs/dbraw/zinc/83/29/03/357832903.db2.gz PUULUQSJBJXBCV-GHMZBOCLSA-N 1 2 230.308 0.244 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCC[C@@H]1c1cc[nH]n1 ZINC000377809918 134245122 /nfs/dbraw/zinc/24/51/22/134245122.db2.gz VGRSZCGTQSIWAH-LLVKDONJSA-N 1 2 234.303 0.849 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCC[C@@H]1c1cc[nH]n1 ZINC000377809918 134245123 /nfs/dbraw/zinc/24/51/23/134245123.db2.gz VGRSZCGTQSIWAH-LLVKDONJSA-N 1 2 234.303 0.849 20 30 BCEDLO CO/N=C/C(=O)N1CCn2cc(C)[nH+]c2C1 ZINC000377906155 134245199 /nfs/dbraw/zinc/24/51/99/134245199.db2.gz ILVGOTYEELWPHT-VZUCSPMQSA-N 1 2 222.248 0.166 20 30 BCEDLO C=C(CC)C[N@@H+]1CCOC[C@H]1CNC(=O)NC ZINC000640104093 358195618 /nfs/dbraw/zinc/19/56/18/358195618.db2.gz BBXIWRNXCWZYKL-LLVKDONJSA-N 1 2 241.335 0.582 20 30 BCEDLO C=C(CC)C[N@H+]1CCOC[C@H]1CNC(=O)NC ZINC000640104093 358195622 /nfs/dbraw/zinc/19/56/22/358195622.db2.gz BBXIWRNXCWZYKL-LLVKDONJSA-N 1 2 241.335 0.582 20 30 BCEDLO C[C@H](C#N)C(=O)N1CC[NH+]([C@H]2CCOC2)CC1 ZINC000610913584 358238222 /nfs/dbraw/zinc/23/82/22/358238222.db2.gz GDFIMVGSDYGTMO-MNOVXSKESA-N 1 2 237.303 0.079 20 30 BCEDLO C=CCNC(=O)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000173764852 134277389 /nfs/dbraw/zinc/27/73/89/134277389.db2.gz JSNNQTAZWIFYEH-LLVKDONJSA-N 1 2 239.319 0.289 20 30 BCEDLO C=CC[N@@H+](CC)[C@@H](C)CS(C)(=O)=O ZINC000112705049 358448074 /nfs/dbraw/zinc/44/80/74/358448074.db2.gz VILFLWWJSDKQBJ-VIFPVBQESA-N 1 2 205.323 0.927 20 30 BCEDLO C=CC[N@H+](CC)[C@@H](C)CS(C)(=O)=O ZINC000112705049 358448076 /nfs/dbraw/zinc/44/80/76/358448076.db2.gz VILFLWWJSDKQBJ-VIFPVBQESA-N 1 2 205.323 0.927 20 30 BCEDLO CC[N@H+](CCN1CCNC1=O)C[C@@H](C)C#N ZINC000042449633 358523678 /nfs/dbraw/zinc/52/36/78/358523678.db2.gz DQJGLSIGFVQHDU-JTQLQIEISA-N 1 2 224.308 0.493 20 30 BCEDLO CC[N@@H+](CCN1CCNC1=O)C[C@@H](C)C#N ZINC000042449633 358523681 /nfs/dbraw/zinc/52/36/81/358523681.db2.gz DQJGLSIGFVQHDU-JTQLQIEISA-N 1 2 224.308 0.493 20 30 BCEDLO CC[N@H+](CC(=O)NCC#N)Cc1ccccn1 ZINC000125362908 358538127 /nfs/dbraw/zinc/53/81/27/358538127.db2.gz QXXFUBKQTFQZAD-UHFFFAOYSA-N 1 2 232.287 0.543 20 30 BCEDLO CC[N@@H+](CC(=O)NCC#N)Cc1ccccn1 ZINC000125362908 358538131 /nfs/dbraw/zinc/53/81/31/358538131.db2.gz QXXFUBKQTFQZAD-UHFFFAOYSA-N 1 2 232.287 0.543 20 30 BCEDLO CNC(=O)C[N@H+](C)Cc1cc(C#N)ccc1OC ZINC000130401106 358623915 /nfs/dbraw/zinc/62/39/15/358623915.db2.gz KKIDOSMNDVZFKR-UHFFFAOYSA-N 1 2 247.298 0.745 20 30 BCEDLO CNC(=O)C[N@@H+](C)Cc1cc(C#N)ccc1OC ZINC000130401106 358623918 /nfs/dbraw/zinc/62/39/18/358623918.db2.gz KKIDOSMNDVZFKR-UHFFFAOYSA-N 1 2 247.298 0.745 20 30 BCEDLO CC[C@@](C)(C#N)C(=O)N1CC[NH+](CCO)CC1 ZINC000136195103 358867834 /nfs/dbraw/zinc/86/78/34/358867834.db2.gz KJASHBWVURBHFO-LBPRGKRZSA-N 1 2 239.319 0.063 20 30 BCEDLO CC[C@](C)(C#N)C(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000136271761 358870373 /nfs/dbraw/zinc/87/03/73/358870373.db2.gz ORSQMIWOCGUQGD-ZYHUDNBSSA-N 1 2 239.319 0.373 20 30 BCEDLO CC[C@](C)(C#N)C(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000136271761 358870378 /nfs/dbraw/zinc/87/03/78/358870378.db2.gz ORSQMIWOCGUQGD-ZYHUDNBSSA-N 1 2 239.319 0.373 20 30 BCEDLO CC[C@@](C)(C#N)C(=O)NCc1[nH+]ccn1C ZINC000136249777 358870879 /nfs/dbraw/zinc/87/08/79/358870879.db2.gz RIHUBMLHKFIDIU-NSHDSACASA-N 1 2 220.276 0.976 20 30 BCEDLO C[C@@H](C(=O)N(C)CCC#N)[N@@H+]1CCO[C@H](C)C1 ZINC000054172583 359596577 /nfs/dbraw/zinc/59/65/77/359596577.db2.gz RQAIXZSNNWREFD-MNOVXSKESA-N 1 2 239.319 0.468 20 30 BCEDLO C[C@@H](C(=O)N(C)CCC#N)[N@H+]1CCO[C@H](C)C1 ZINC000054172583 359596580 /nfs/dbraw/zinc/59/65/80/359596580.db2.gz RQAIXZSNNWREFD-MNOVXSKESA-N 1 2 239.319 0.468 20 30 BCEDLO CC[C@H](C(N)=O)[N@@H+]1CCC[C@@](C)(C#N)C1 ZINC000612160601 359711793 /nfs/dbraw/zinc/71/17/93/359711793.db2.gz JPCOCMJDCXNNEN-KOLCDFICSA-N 1 2 209.293 0.876 20 30 BCEDLO CC[C@H](C(N)=O)[N@H+]1CCC[C@@](C)(C#N)C1 ZINC000612160601 359711800 /nfs/dbraw/zinc/71/18/00/359711800.db2.gz JPCOCMJDCXNNEN-KOLCDFICSA-N 1 2 209.293 0.876 20 30 BCEDLO CCNC(=O)C[N@@H+]1CCC[C@](C)(C#N)C1 ZINC000612164231 359718336 /nfs/dbraw/zinc/71/83/36/359718336.db2.gz BMCJJMOVECPVNI-LLVKDONJSA-N 1 2 209.293 0.748 20 30 BCEDLO CCNC(=O)C[N@H+]1CCC[C@](C)(C#N)C1 ZINC000612164231 359718340 /nfs/dbraw/zinc/71/83/40/359718340.db2.gz BMCJJMOVECPVNI-LLVKDONJSA-N 1 2 209.293 0.748 20 30 BCEDLO C[C@@H]([NH2+]CCC#N)C1(S(C)(=O)=O)CC1 ZINC000578524043 366590395 /nfs/dbraw/zinc/59/03/95/366590395.db2.gz AGZYDVATLBDRMM-MRVPVSSYSA-N 1 2 216.306 0.455 20 30 BCEDLO CC(=O)[C@@](C)(O)C[N@H+](C)CC(C)(C)C#N ZINC000451062181 202343326 /nfs/dbraw/zinc/34/33/26/202343326.db2.gz JKNXMXMGCDRCQC-NSHDSACASA-N 1 2 212.293 0.808 20 30 BCEDLO CC(=O)[C@@](C)(O)C[N@@H+](C)CC(C)(C)C#N ZINC000451062181 202343327 /nfs/dbraw/zinc/34/33/27/202343327.db2.gz JKNXMXMGCDRCQC-NSHDSACASA-N 1 2 212.293 0.808 20 30 BCEDLO C=CCNC(=O)NC(=O)[C@@H](C)[N@@H+]1CC[C@@H](F)C1 ZINC000451185353 202372817 /nfs/dbraw/zinc/37/28/17/202372817.db2.gz LOCCXEYSJTWEAZ-RKDXNWHRSA-N 1 2 243.282 0.431 20 30 BCEDLO C=CCNC(=O)NC(=O)[C@@H](C)[N@H+]1CC[C@@H](F)C1 ZINC000451185353 202372821 /nfs/dbraw/zinc/37/28/21/202372821.db2.gz LOCCXEYSJTWEAZ-RKDXNWHRSA-N 1 2 243.282 0.431 20 30 BCEDLO CC(C)[NH+]1CCN(S(=O)(=O)[C@@H](C)C#N)CC1 ZINC000088476198 359957567 /nfs/dbraw/zinc/95/75/67/359957567.db2.gz DLPYRNUDSMVHGH-JTQLQIEISA-N 1 2 245.348 0.254 20 30 BCEDLO C=C[C@](C)(O)C(=O)N1CC[C@@H](c2[nH+]ccn2C)C1 ZINC000613005962 360268811 /nfs/dbraw/zinc/26/88/11/360268811.db2.gz PTUMBVUIZBLGPO-MFKMUULPSA-N 1 2 249.314 0.673 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CCC[C@@H](CCO)C1 ZINC000300772875 360486765 /nfs/dbraw/zinc/48/67/65/360486765.db2.gz BQSOUWJSGOAMID-WDEREUQCSA-N 1 2 227.304 0.808 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CCC[C@@H](CCO)C1 ZINC000300772875 360486770 /nfs/dbraw/zinc/48/67/70/360486770.db2.gz BQSOUWJSGOAMID-WDEREUQCSA-N 1 2 227.304 0.808 20 30 BCEDLO C=CCCOCC(=O)NC[C@@H]1COCC[N@H+]1C ZINC000628920194 360756618 /nfs/dbraw/zinc/75/66/18/360756618.db2.gz NDCGZBWGXHPKMO-LLVKDONJSA-N 1 2 242.319 0.026 20 30 BCEDLO C=CCCOCC(=O)NC[C@@H]1COCC[N@@H+]1C ZINC000628920194 360756624 /nfs/dbraw/zinc/75/66/24/360756624.db2.gz NDCGZBWGXHPKMO-LLVKDONJSA-N 1 2 242.319 0.026 20 30 BCEDLO C=CCCOCC(=O)NC[C@H]1COCC[N@H+]1C ZINC000628920198 360756712 /nfs/dbraw/zinc/75/67/12/360756712.db2.gz NDCGZBWGXHPKMO-NSHDSACASA-N 1 2 242.319 0.026 20 30 BCEDLO C=CCCOCC(=O)NC[C@H]1COCC[N@@H+]1C ZINC000628920198 360756717 /nfs/dbraw/zinc/75/67/17/360756717.db2.gz NDCGZBWGXHPKMO-NSHDSACASA-N 1 2 242.319 0.026 20 30 BCEDLO N#CCC1(C[N@H+]2CCOC[C@H]2CO)CC1 ZINC000159085703 361220854 /nfs/dbraw/zinc/22/08/54/361220854.db2.gz UFUANWOAUSFSIV-SNVBAGLBSA-N 1 2 210.277 0.373 20 30 BCEDLO N#CCC1(C[N@@H+]2CCOC[C@H]2CO)CC1 ZINC000159085703 361220855 /nfs/dbraw/zinc/22/08/55/361220855.db2.gz UFUANWOAUSFSIV-SNVBAGLBSA-N 1 2 210.277 0.373 20 30 BCEDLO C=CCOCC(=O)NCc1[nH+]ccn1CC ZINC000579241659 366743448 /nfs/dbraw/zinc/74/34/48/366743448.db2.gz HICWYAJERYYDIJ-UHFFFAOYSA-N 1 2 223.276 0.722 20 30 BCEDLO C[N@H+](CC(=O)NC1CC1)Cc1ccc(C#N)cn1 ZINC000579187510 366728863 /nfs/dbraw/zinc/72/88/63/366728863.db2.gz MUKOSMPTBCAWPK-UHFFFAOYSA-N 1 2 244.298 0.664 20 30 BCEDLO C[N@@H+](CC(=O)NC1CC1)Cc1ccc(C#N)cn1 ZINC000579187510 366728867 /nfs/dbraw/zinc/72/88/67/366728867.db2.gz MUKOSMPTBCAWPK-UHFFFAOYSA-N 1 2 244.298 0.664 20 30 BCEDLO CCS(=O)(=O)NCC[N@H+](C)CC(C)(C)C#N ZINC000433311567 201180323 /nfs/dbraw/zinc/18/03/23/201180323.db2.gz IDECFJHGHRMKFS-UHFFFAOYSA-N 1 2 247.364 0.407 20 30 BCEDLO CCS(=O)(=O)NCC[N@@H+](C)CC(C)(C)C#N ZINC000433311567 201180326 /nfs/dbraw/zinc/18/03/26/201180326.db2.gz IDECFJHGHRMKFS-UHFFFAOYSA-N 1 2 247.364 0.407 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+](C)CCC(=O)OCC ZINC000619717258 363915224 /nfs/dbraw/zinc/91/52/24/363915224.db2.gz PSLBPVDHXHUCMD-SECBINFHSA-N 1 2 229.276 0.599 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+](C)CCC(=O)OCC ZINC000619717258 363915227 /nfs/dbraw/zinc/91/52/27/363915227.db2.gz PSLBPVDHXHUCMD-SECBINFHSA-N 1 2 229.276 0.599 20 30 BCEDLO CC#CC[NH2+]Cc1cn([C@H]2CCOC2)nn1 ZINC000630600384 364320219 /nfs/dbraw/zinc/32/02/19/364320219.db2.gz HIAFIMLIQOWYNY-NSHDSACASA-N 1 2 220.276 0.352 20 30 BCEDLO CC#CC[NH2+]Cc1cn(C[C@@H]2CCCCO2)nn1 ZINC000630609901 364340446 /nfs/dbraw/zinc/34/04/46/364340446.db2.gz UZKLIMNNFKQBNA-ZDUSSCGKSA-N 1 2 248.330 0.960 20 30 BCEDLO N#CCC(=O)NCC1CC[NH+](CC(F)F)CC1 ZINC000573934087 364951066 /nfs/dbraw/zinc/95/10/66/364951066.db2.gz NENSXIUCOYROAS-UHFFFAOYSA-N 1 2 245.273 0.993 20 30 BCEDLO N#CC1(CNC(=O)[C@H]2CCc3c[nH+]cn3C2)CC1 ZINC000574159317 364997961 /nfs/dbraw/zinc/99/79/61/364997961.db2.gz JMXRHYXWVUBFDA-JTQLQIEISA-N 1 2 244.298 0.865 20 30 BCEDLO CC[N@H+](CCN1C(=O)CCC1=O)C[C@@H](C)C#N ZINC000157661213 193015314 /nfs/dbraw/zinc/01/53/14/193015314.db2.gz CKFKRNYGHSRSOP-JTQLQIEISA-N 1 2 237.303 0.617 20 30 BCEDLO CC[N@@H+](CCN1C(=O)CCC1=O)C[C@@H](C)C#N ZINC000157661213 193015316 /nfs/dbraw/zinc/01/53/16/193015316.db2.gz CKFKRNYGHSRSOP-JTQLQIEISA-N 1 2 237.303 0.617 20 30 BCEDLO CC[C@H](C)OCC(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000575753243 365353663 /nfs/dbraw/zinc/35/36/63/365353663.db2.gz TWMZZTPTXKRVTO-CMPLNLGQSA-N 1 2 241.335 0.762 20 30 BCEDLO C=C[C@@H](CO)[NH2+]Cc1ncc(COC)s1 ZINC000336730789 365366467 /nfs/dbraw/zinc/36/64/67/365366467.db2.gz KHZJIMLOLQBGHT-QMMMGPOBSA-N 1 2 228.317 0.926 20 30 BCEDLO C[C@H]([NH3+])[C@H](C)C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000564942946 325830740 /nfs/dbraw/zinc/83/07/40/325830740.db2.gz REFJOVGHCLJORB-WDSKDSINSA-N 1 2 232.247 0.075 20 30 BCEDLO CC1(C)C[NH+](CC(=O)NC2(C#N)CCC2)C1 ZINC000579728834 366995268 /nfs/dbraw/zinc/99/52/68/366995268.db2.gz HNLXTYHCZQHODI-UHFFFAOYSA-N 1 2 221.304 0.891 20 30 BCEDLO C[C@H](Cc1c[nH+]c[nH]1)C(=O)NC[C@H](C)C#N ZINC000579728944 366995560 /nfs/dbraw/zinc/99/55/60/366995560.db2.gz IRLIVEYDLPPOPZ-RKDXNWHRSA-N 1 2 220.276 0.864 20 30 BCEDLO C[C@H](Cc1c[nH]c[nH+]1)C(=O)NC[C@H](C)C#N ZINC000579728944 366995566 /nfs/dbraw/zinc/99/55/66/366995566.db2.gz IRLIVEYDLPPOPZ-RKDXNWHRSA-N 1 2 220.276 0.864 20 30 BCEDLO C[C@@H](CC#N)[NH2+]CC(=O)NCC(F)(F)F ZINC000068613000 370820414 /nfs/dbraw/zinc/82/04/14/370820414.db2.gz FRALABOJUJHTFA-LURJTMIESA-N 1 2 223.198 0.557 20 30 BCEDLO COC(=O)N1CCC[C@H]([C@@H](C)[NH2+]CC#N)C1 ZINC000381314996 367379991 /nfs/dbraw/zinc/37/99/91/367379991.db2.gz RQVGCOUNCPTFOZ-ZJUUUORDSA-N 1 2 225.292 0.966 20 30 BCEDLO CC1(C#N)CC[NH+]([C@@H]2CC(=O)NC2=O)CC1 ZINC000581496367 367524837 /nfs/dbraw/zinc/52/48/37/367524837.db2.gz AYIFKVIHDCEMCI-MRVPVSSYSA-N 1 2 221.260 0.027 20 30 BCEDLO C[C@H](CCC#N)[NH+]1CCN(C(=O)CC#N)CC1 ZINC000581675198 367704812 /nfs/dbraw/zinc/70/48/12/367704812.db2.gz LBSBEVKFCJRUTK-LLVKDONJSA-N 1 2 234.303 0.737 20 30 BCEDLO CC(C)C[C@H](C#N)NC(=O)[C@@H]1C[N@H+](C)CCO1 ZINC000081325376 370869351 /nfs/dbraw/zinc/86/93/51/370869351.db2.gz AREXPUDNBNCIQJ-MNOVXSKESA-N 1 2 239.319 0.371 20 30 BCEDLO CC(C)C[C@H](C#N)NC(=O)[C@@H]1C[N@@H+](C)CCO1 ZINC000081325376 370869352 /nfs/dbraw/zinc/86/93/52/370869352.db2.gz AREXPUDNBNCIQJ-MNOVXSKESA-N 1 2 239.319 0.371 20 30 BCEDLO CC(C)NC(=O)NCC[N@H+](C)[C@@H](C)CC#N ZINC000566154620 326003983 /nfs/dbraw/zinc/00/39/83/326003983.db2.gz HEFZESVERCGIRY-JTQLQIEISA-N 1 2 226.324 0.928 20 30 BCEDLO CC(C)NC(=O)NCC[N@@H+](C)[C@@H](C)CC#N ZINC000566154620 326003985 /nfs/dbraw/zinc/00/39/85/326003985.db2.gz HEFZESVERCGIRY-JTQLQIEISA-N 1 2 226.324 0.928 20 30 BCEDLO N#C[C@@]1(F)CCN(CCn2cc[nH+]c2)C1 ZINC000615647434 368189430 /nfs/dbraw/zinc/18/94/30/368189430.db2.gz XTWHZUKMQYHSLR-JTQLQIEISA-N 1 2 208.240 0.821 20 30 BCEDLO C=CCNC(=O)C[N@@H+](C)Cc1cnn(C)c1 ZINC000032539756 368259424 /nfs/dbraw/zinc/25/94/24/368259424.db2.gz FKOWSNZBITWPDQ-UHFFFAOYSA-N 1 2 222.292 0.154 20 30 BCEDLO C=CCNC(=O)C[N@H+](C)Cc1cnn(C)c1 ZINC000032539756 368259430 /nfs/dbraw/zinc/25/94/30/368259430.db2.gz FKOWSNZBITWPDQ-UHFFFAOYSA-N 1 2 222.292 0.154 20 30 BCEDLO C=CCN(CC=C)C(=O)C[N@H+]1CCOC[C@@H]1C ZINC000046774160 368449850 /nfs/dbraw/zinc/44/98/50/368449850.db2.gz ZWFSJHIVYUMYSA-LBPRGKRZSA-N 1 2 238.331 0.908 20 30 BCEDLO C=CCN(CC=C)C(=O)C[N@@H+]1CCOC[C@@H]1C ZINC000046774160 368449858 /nfs/dbraw/zinc/44/98/58/368449858.db2.gz ZWFSJHIVYUMYSA-LBPRGKRZSA-N 1 2 238.331 0.908 20 30 BCEDLO CC[C@@H](C)C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000567324341 326160986 /nfs/dbraw/zinc/16/09/86/326160986.db2.gz LKGHHLPNVBTMJA-MWLCHTKSSA-N 1 2 211.309 0.993 20 30 BCEDLO CC(C)[NH+]1CC(NC(=O)c2cnn(C)c2C#N)C1 ZINC000457723320 203094854 /nfs/dbraw/zinc/09/48/54/203094854.db2.gz OPKGXMQEGAMAMW-UHFFFAOYSA-N 1 2 247.302 0.114 20 30 BCEDLO COC[C@H](O)C[N@@H+]1Cc2cccc(C#N)c2C1 ZINC000405068105 369443012 /nfs/dbraw/zinc/44/30/12/369443012.db2.gz ZHHIYAHJWQKSIR-GFCCVEGCSA-N 1 2 232.283 0.881 20 30 BCEDLO COC[C@H](O)C[N@H+]1Cc2cccc(C#N)c2C1 ZINC000405068105 369443015 /nfs/dbraw/zinc/44/30/15/369443015.db2.gz ZHHIYAHJWQKSIR-GFCCVEGCSA-N 1 2 232.283 0.881 20 30 BCEDLO C=C[C@H]([NH2+]CCCNC(=O)C(C)C)C(=O)OC ZINC000619703117 369535831 /nfs/dbraw/zinc/53/58/31/369535831.db2.gz FBSIXQSGGNGNDN-JTQLQIEISA-N 1 2 242.319 0.466 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CCC[C@H](C(=O)OC)C1 ZINC000619717225 369546984 /nfs/dbraw/zinc/54/69/84/369546984.db2.gz LLVOWVFICKERHG-VHSXEESVSA-N 1 2 241.287 0.599 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CCC[C@H](C(=O)OC)C1 ZINC000619717225 369546989 /nfs/dbraw/zinc/54/69/89/369546989.db2.gz LLVOWVFICKERHG-VHSXEESVSA-N 1 2 241.287 0.599 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1CCC[C@@H](CC(N)=O)C1 ZINC000619718781 369549125 /nfs/dbraw/zinc/54/91/25/369549125.db2.gz WVNUDQXWXVRXNO-UWVGGRQHSA-N 1 2 240.303 0.301 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1CCC[C@@H](CC(N)=O)C1 ZINC000619718781 369549127 /nfs/dbraw/zinc/54/91/27/369549127.db2.gz WVNUDQXWXVRXNO-UWVGGRQHSA-N 1 2 240.303 0.301 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1CCOCC2(CC2)C1 ZINC000619720535 369551056 /nfs/dbraw/zinc/55/10/56/369551056.db2.gz OFPAXWPRROGNMY-JTQLQIEISA-N 1 2 225.288 0.826 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1CCOCC2(CC2)C1 ZINC000619720535 369551060 /nfs/dbraw/zinc/55/10/60/369551060.db2.gz OFPAXWPRROGNMY-JTQLQIEISA-N 1 2 225.288 0.826 20 30 BCEDLO C[N@H+](Cc1cccc(C#N)n1)[C@H]1CCNC1=O ZINC000602491686 369795544 /nfs/dbraw/zinc/79/55/44/369795544.db2.gz CYSZRYZOALSOII-NSHDSACASA-N 1 2 230.271 0.274 20 30 BCEDLO C[N@@H+](Cc1cccc(C#N)n1)[C@H]1CCNC1=O ZINC000602491686 369795548 /nfs/dbraw/zinc/79/55/48/369795548.db2.gz CYSZRYZOALSOII-NSHDSACASA-N 1 2 230.271 0.274 20 30 BCEDLO CNC(=O)C[N@H+](C)Cc1cccc(C#N)n1 ZINC000602714917 369846119 /nfs/dbraw/zinc/84/61/19/369846119.db2.gz KEMPWVKUGTYROL-UHFFFAOYSA-N 1 2 218.260 0.131 20 30 BCEDLO CNC(=O)C[N@@H+](C)Cc1cccc(C#N)n1 ZINC000602714917 369846122 /nfs/dbraw/zinc/84/61/22/369846122.db2.gz KEMPWVKUGTYROL-UHFFFAOYSA-N 1 2 218.260 0.131 20 30 BCEDLO C[C@@H]([NH2+][C@@H](C)CC#N)C(=O)NCC(F)(F)F ZINC000309749121 370252634 /nfs/dbraw/zinc/25/26/34/370252634.db2.gz JYQFEWLHJDPDKG-NKWVEPMBSA-N 1 2 237.225 0.945 20 30 BCEDLO CC[N@H+](CC#N)C[C@@H]1CNc2ccnn2C1 ZINC000390490803 371208051 /nfs/dbraw/zinc/20/80/51/371208051.db2.gz QLLAISXRXTXDIF-JTQLQIEISA-N 1 2 219.292 0.770 20 30 BCEDLO CC[N@@H+](CC#N)C[C@@H]1CNc2ccnn2C1 ZINC000390490803 371208055 /nfs/dbraw/zinc/20/80/55/371208055.db2.gz QLLAISXRXTXDIF-JTQLQIEISA-N 1 2 219.292 0.770 20 30 BCEDLO N#CCNC(=O)C[N@@H+]1CCO[C@H]2CCCC[C@H]21 ZINC000066496667 372326244 /nfs/dbraw/zinc/32/62/44/372326244.db2.gz BEXLRGLTLULJAH-MNOVXSKESA-N 1 2 237.303 0.270 20 30 BCEDLO N#CCNC(=O)C[N@H+]1CCO[C@H]2CCCC[C@H]21 ZINC000066496667 372326246 /nfs/dbraw/zinc/32/62/46/372326246.db2.gz BEXLRGLTLULJAH-MNOVXSKESA-N 1 2 237.303 0.270 20 30 BCEDLO N#CCNC(=O)C[N@@H+]1CCO[C@H]2CCCC[C@@H]21 ZINC000066496669 372326454 /nfs/dbraw/zinc/32/64/54/372326454.db2.gz BEXLRGLTLULJAH-QWRGUYRKSA-N 1 2 237.303 0.270 20 30 BCEDLO N#CCNC(=O)C[N@H+]1CCO[C@H]2CCCC[C@@H]21 ZINC000066496669 372326457 /nfs/dbraw/zinc/32/64/57/372326457.db2.gz BEXLRGLTLULJAH-QWRGUYRKSA-N 1 2 237.303 0.270 20 30 BCEDLO N#CCNC(=O)C[N@@H+]1CCO[C@@H]2CCCC[C@@H]21 ZINC000066496668 372326725 /nfs/dbraw/zinc/32/67/25/372326725.db2.gz BEXLRGLTLULJAH-WDEREUQCSA-N 1 2 237.303 0.270 20 30 BCEDLO N#CCNC(=O)C[N@H+]1CCO[C@@H]2CCCC[C@@H]21 ZINC000066496668 372326733 /nfs/dbraw/zinc/32/67/33/372326733.db2.gz BEXLRGLTLULJAH-WDEREUQCSA-N 1 2 237.303 0.270 20 30 BCEDLO CCC[N@@H+](CC#N)CCCOC(=O)NC(N)=O ZINC000093174711 169091796 /nfs/dbraw/zinc/09/17/96/169091796.db2.gz IRZVYRIIVMNLDR-UHFFFAOYSA-N 1 2 242.279 0.417 20 30 BCEDLO CCC[N@H+](CC#N)CCCOC(=O)NC(N)=O ZINC000093174711 169091799 /nfs/dbraw/zinc/09/17/99/169091799.db2.gz IRZVYRIIVMNLDR-UHFFFAOYSA-N 1 2 242.279 0.417 20 30 BCEDLO C=C[C@H](CO)Nc1cc(NC[C@H](C)O)[nH+]cn1 ZINC000298848184 384025050 /nfs/dbraw/zinc/02/50/50/384025050.db2.gz IWKPVRYJDVVLNJ-DTWKUNHWSA-N 1 2 238.291 0.228 20 30 BCEDLO C=C[C@H](CO)Nc1cc(NC[C@H](C)O)nc[nH+]1 ZINC000298848184 384025055 /nfs/dbraw/zinc/02/50/55/384025055.db2.gz IWKPVRYJDVVLNJ-DTWKUNHWSA-N 1 2 238.291 0.228 20 30 BCEDLO C=C1CC[NH+](CC(=O)NC(=O)NC2CC2)CC1 ZINC000520851840 384203446 /nfs/dbraw/zinc/20/34/46/384203446.db2.gz OEEKROOLWZUDIJ-UHFFFAOYSA-N 1 2 237.303 0.627 20 30 BCEDLO C#CC[NH+](CC#C)[C@H](C)C(=O)N(C)C(C)C ZINC000299372159 384200067 /nfs/dbraw/zinc/20/00/67/384200067.db2.gz RXWQWNLOCFQRRL-GFCCVEGCSA-N 1 2 220.316 0.810 20 30 BCEDLO CN(Cc1ccc(N)[nH+]c1)c1nccnc1C#N ZINC000135986017 384474330 /nfs/dbraw/zinc/47/43/30/384474330.db2.gz JAIXCLHXBXWQHG-UHFFFAOYSA-N 1 2 240.270 0.962 20 30 BCEDLO C=C(C)C[N@H+]1CCC[C@H](O)[C@H]1C(=O)OC ZINC000249339028 384497595 /nfs/dbraw/zinc/49/75/95/384497595.db2.gz IRGWPLPTBUPQRT-UWVGGRQHSA-N 1 2 213.277 0.561 20 30 BCEDLO C=C(C)C[N@@H+]1CCC[C@H](O)[C@H]1C(=O)OC ZINC000249339028 384497602 /nfs/dbraw/zinc/49/76/02/384497602.db2.gz IRGWPLPTBUPQRT-UWVGGRQHSA-N 1 2 213.277 0.561 20 30 BCEDLO C[C@](C#N)(NC(=O)Cn1cc[nH+]c1)C1CC1 ZINC000048393253 384487015 /nfs/dbraw/zinc/48/70/15/384487015.db2.gz GFMABXRRCGRFGZ-LLVKDONJSA-N 1 2 218.260 0.692 20 30 BCEDLO C#C[C@H](NC(=O)Cc1c[nH+]cn1C)C(C)C ZINC000490985920 384609849 /nfs/dbraw/zinc/60/98/49/384609849.db2.gz ODXIMQSQDTUXDS-NSHDSACASA-N 1 2 219.288 0.737 20 30 BCEDLO Cc1nnc(NC(=O)[C@@H]2C[N@H+](C)CCO2)[nH]1 ZINC000081348122 384611147 /nfs/dbraw/zinc/61/11/47/384611147.db2.gz YHJKCMQWAWEZBD-ZETCQYMHSA-N 1 2 225.252 0.032 20 30 BCEDLO Cc1nnc(NC(=O)[C@@H]2C[N@@H+](C)CCO2)[nH]1 ZINC000081348122 384611152 /nfs/dbraw/zinc/61/11/52/384611152.db2.gz YHJKCMQWAWEZBD-ZETCQYMHSA-N 1 2 225.252 0.032 20 30 BCEDLO Cc1nc(NC(=O)[C@@H]2C[N@H+](C)CCO2)n[nH]1 ZINC000081348122 384611158 /nfs/dbraw/zinc/61/11/58/384611158.db2.gz YHJKCMQWAWEZBD-ZETCQYMHSA-N 1 2 225.252 0.032 20 30 BCEDLO Cc1nc(NC(=O)[C@@H]2C[N@@H+](C)CCO2)n[nH]1 ZINC000081348122 384611162 /nfs/dbraw/zinc/61/11/62/384611162.db2.gz YHJKCMQWAWEZBD-ZETCQYMHSA-N 1 2 225.252 0.032 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@H+](C)Cc1cccc(C)n1 ZINC000491396143 384688895 /nfs/dbraw/zinc/68/88/95/384688895.db2.gz WWNLEEUVHFFGRI-GFCCVEGCSA-N 1 2 245.326 0.960 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@@H+](C)Cc1cccc(C)n1 ZINC000491396143 384688902 /nfs/dbraw/zinc/68/89/02/384688902.db2.gz WWNLEEUVHFFGRI-GFCCVEGCSA-N 1 2 245.326 0.960 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1C[C@H](O)CCOC(C)C ZINC000491805734 384773909 /nfs/dbraw/zinc/77/39/09/384773909.db2.gz PDUCUWQYSCOVQU-CHWSQXEVSA-N 1 2 241.331 0.496 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1C[C@H](O)CCOC(C)C ZINC000491805734 384773912 /nfs/dbraw/zinc/77/39/12/384773912.db2.gz PDUCUWQYSCOVQU-CHWSQXEVSA-N 1 2 241.331 0.496 20 30 BCEDLO C=CCNC(=O)C[N@H+](CCC#N)CC1CC1 ZINC000174694021 384826102 /nfs/dbraw/zinc/82/61/02/384826102.db2.gz FJXAWMJOPNHTLP-UHFFFAOYSA-N 1 2 221.304 0.914 20 30 BCEDLO C=CCNC(=O)C[N@@H+](CCC#N)CC1CC1 ZINC000174694021 384826108 /nfs/dbraw/zinc/82/61/08/384826108.db2.gz FJXAWMJOPNHTLP-UHFFFAOYSA-N 1 2 221.304 0.914 20 30 BCEDLO N#CC1(C[N@H+]2CCC[C@@]23CCNC3=O)CC1 ZINC000518212841 384801362 /nfs/dbraw/zinc/80/13/62/384801362.db2.gz QMCAGPUOQKVQRM-LBPRGKRZSA-N 1 2 219.288 0.645 20 30 BCEDLO N#CC1(C[N@@H+]2CCC[C@@]23CCNC3=O)CC1 ZINC000518212841 384801365 /nfs/dbraw/zinc/80/13/65/384801365.db2.gz QMCAGPUOQKVQRM-LBPRGKRZSA-N 1 2 219.288 0.645 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@@H+]1CCC(=O)[C@@H](C)C1 ZINC000229511348 384877212 /nfs/dbraw/zinc/87/72/12/384877212.db2.gz BYOVLAVVYRTIDJ-VHSXEESVSA-N 1 2 222.288 0.035 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@H+]1CCC(=O)[C@@H](C)C1 ZINC000229511348 384877219 /nfs/dbraw/zinc/87/72/19/384877219.db2.gz BYOVLAVVYRTIDJ-VHSXEESVSA-N 1 2 222.288 0.035 20 30 BCEDLO COc1cc[nH+]c(CN2CCO[C@@H](C#N)C2)c1 ZINC000106861013 384936053 /nfs/dbraw/zinc/93/60/53/384936053.db2.gz NGQROXWJHKQKHS-LBPRGKRZSA-N 1 2 233.271 0.815 20 30 BCEDLO CN(C1CC[NH+](CCC#N)CC1)S(C)(=O)=O ZINC000407948338 385082234 /nfs/dbraw/zinc/08/22/34/385082234.db2.gz DFGQYLHLYUVFJH-UHFFFAOYSA-N 1 2 245.348 0.256 20 30 BCEDLO Cc1cnc(C(=O)N[C@](C)(C#N)C[NH+](C)C)cn1 ZINC000557590350 385027536 /nfs/dbraw/zinc/02/75/36/385027536.db2.gz KRVGCXQLIWLZQF-GFCCVEGCSA-N 1 2 247.302 0.359 20 30 BCEDLO N#CCC(=O)N1CC[NH2+][C@H](c2cccnc2)C1 ZINC000407965052 385190916 /nfs/dbraw/zinc/19/09/16/385190916.db2.gz KALDLBCFDBONAN-NSHDSACASA-N 1 2 230.271 0.468 20 30 BCEDLO C=CCC[C@@H](CO)Nc1nc(C)[nH+]c(N)n1 ZINC000316584167 385303314 /nfs/dbraw/zinc/30/33/14/385303314.db2.gz NLTFDCBBHLPPEV-QMMMGPOBSA-N 1 2 223.280 0.501 20 30 BCEDLO C=CCC[C@@H](CO)Nc1nc(N)nc(C)[nH+]1 ZINC000316584167 385303319 /nfs/dbraw/zinc/30/33/19/385303319.db2.gz NLTFDCBBHLPPEV-QMMMGPOBSA-N 1 2 223.280 0.501 20 30 BCEDLO CC#CC[N@@H+]1C[C@@H](OC)C[C@H]1C(=O)OC ZINC000246933603 385260560 /nfs/dbraw/zinc/26/05/60/385260560.db2.gz QLNUORKPIFTMCI-UWVGGRQHSA-N 1 2 211.261 0.272 20 30 BCEDLO CC#CC[N@H+]1C[C@@H](OC)C[C@H]1C(=O)OC ZINC000246933603 385260566 /nfs/dbraw/zinc/26/05/66/385260566.db2.gz QLNUORKPIFTMCI-UWVGGRQHSA-N 1 2 211.261 0.272 20 30 BCEDLO C=C(C)C[N@@H+]1C[C@H](OC)C[C@H]1C(=O)OC ZINC000247028293 385281552 /nfs/dbraw/zinc/28/15/52/385281552.db2.gz NGHJOSWUKRXGHP-ZJUUUORDSA-N 1 2 213.277 0.825 20 30 BCEDLO C=C(C)C[N@H+]1C[C@H](OC)C[C@H]1C(=O)OC ZINC000247028293 385281560 /nfs/dbraw/zinc/28/15/60/385281560.db2.gz NGHJOSWUKRXGHP-ZJUUUORDSA-N 1 2 213.277 0.825 20 30 BCEDLO C#C[C@H]1COCCN1CCn1cc[nH+]c1 ZINC000491298635 385323272 /nfs/dbraw/zinc/32/32/72/385323272.db2.gz WLLNIKKRPFBLSP-NSHDSACASA-N 1 2 205.261 0.217 20 30 BCEDLO CC#CC[N@@H+](C)Cc1cncc(OC)n1 ZINC000625449965 385300382 /nfs/dbraw/zinc/30/03/82/385300382.db2.gz OZPUGCGKPZBANW-UHFFFAOYSA-N 1 2 205.261 0.940 20 30 BCEDLO CC#CC[N@H+](C)Cc1cncc(OC)n1 ZINC000625449965 385300387 /nfs/dbraw/zinc/30/03/87/385300387.db2.gz OZPUGCGKPZBANW-UHFFFAOYSA-N 1 2 205.261 0.940 20 30 BCEDLO CC#CCCO[NH+]=C(N)CN1CCOCC1 ZINC000154877752 385362321 /nfs/dbraw/zinc/36/23/21/385362321.db2.gz SGPCZUFTEGMGOU-UHFFFAOYSA-N 1 2 225.292 0.021 20 30 BCEDLO Cn1cnnc1C[N@H+](C)CC1(CC#N)CC1 ZINC000390592989 385405104 /nfs/dbraw/zinc/40/51/04/385405104.db2.gz SUGWDIVRUOURQG-UHFFFAOYSA-N 1 2 219.292 0.941 20 30 BCEDLO Cn1cnnc1C[N@@H+](C)CC1(CC#N)CC1 ZINC000390592989 385405108 /nfs/dbraw/zinc/40/51/08/385405108.db2.gz SUGWDIVRUOURQG-UHFFFAOYSA-N 1 2 219.292 0.941 20 30 BCEDLO C#CC[NH+](CC#C)[C@@H](C)C(=O)N1CCCCC1 ZINC000299403564 533119300 /nfs/dbraw/zinc/11/93/00/533119300.db2.gz VDLBMHZRJGECLZ-ZDUSSCGKSA-N 1 2 232.327 0.956 20 30 BCEDLO C=CC[N@H+](CCCC#N)[C@H]1CCS(=O)(=O)C1 ZINC000171747881 385513145 /nfs/dbraw/zinc/51/31/45/385513145.db2.gz SCGYSYLYIBSANC-NSHDSACASA-N 1 2 242.344 0.965 20 30 BCEDLO C=CC[N@@H+](CCCC#N)[C@H]1CCS(=O)(=O)C1 ZINC000171747881 385513149 /nfs/dbraw/zinc/51/31/49/385513149.db2.gz SCGYSYLYIBSANC-NSHDSACASA-N 1 2 242.344 0.965 20 30 BCEDLO C=C(Br)C[N@H+](C)CCOCCO ZINC000282241485 385536385 /nfs/dbraw/zinc/53/63/85/385536385.db2.gz BMGGHWRCBQOTSX-UHFFFAOYSA-N 1 2 238.125 0.836 20 30 BCEDLO C=C(Br)C[N@@H+](C)CCOCCO ZINC000282241485 385536389 /nfs/dbraw/zinc/53/63/89/385536389.db2.gz BMGGHWRCBQOTSX-UHFFFAOYSA-N 1 2 238.125 0.836 20 30 BCEDLO CC(=O)N1C[C@@H]2CCC[C@H]([NH2+]CC#N)[C@@H]2C1 ZINC000309411047 385573500 /nfs/dbraw/zinc/57/35/00/385573500.db2.gz XYOIFYYJIZMXCA-TUAOUCFPSA-N 1 2 221.304 0.747 20 30 BCEDLO CN(CCC#N)C(=O)C=Cc1c[nH]c[nH+]1 ZINC000493734346 385608582 /nfs/dbraw/zinc/60/85/82/385608582.db2.gz AABQXDOKNNEUGB-ARJAWSKDSA-N 1 2 204.233 0.795 20 30 BCEDLO C=C(CC)Cn1cc(C[C@H]([NH3+])C(=O)OC)nn1 ZINC000594650945 385609929 /nfs/dbraw/zinc/60/99/29/385609929.db2.gz CCVCBPMINVMUTC-JTQLQIEISA-N 1 2 238.291 0.287 20 30 BCEDLO N#Cc1csc(C[NH2+]CC(=O)NC2CC2)n1 ZINC000309550282 385689358 /nfs/dbraw/zinc/68/93/58/385689358.db2.gz FPSSFEIEQDBAKJ-UHFFFAOYSA-N 1 2 236.300 0.383 20 30 BCEDLO COC(=O)[C@@H]1C[N@@H+]([C@@H]2CC[C@@H](C#N)C2)CCO1 ZINC000408384171 385802954 /nfs/dbraw/zinc/80/29/54/385802954.db2.gz YVFWCUVJSUVWEM-MXWKQRLJSA-N 1 2 238.287 0.552 20 30 BCEDLO COC(=O)[C@@H]1C[N@H+]([C@@H]2CC[C@@H](C#N)C2)CCO1 ZINC000408384171 385802960 /nfs/dbraw/zinc/80/29/60/385802960.db2.gz YVFWCUVJSUVWEM-MXWKQRLJSA-N 1 2 238.287 0.552 20 30 BCEDLO C=CCOCC[N@@H+](C)[C@H](C)C(=O)OC ZINC000294098646 385805507 /nfs/dbraw/zinc/80/55/07/385805507.db2.gz MGDRTYMMZQIVPE-SECBINFHSA-N 1 2 201.266 0.682 20 30 BCEDLO C=CCOCC[N@H+](C)[C@H](C)C(=O)OC ZINC000294098646 385805512 /nfs/dbraw/zinc/80/55/12/385805512.db2.gz MGDRTYMMZQIVPE-SECBINFHSA-N 1 2 201.266 0.682 20 30 BCEDLO Cc1cc(C#N)nc(N2CCn3cc[nH+]c3C2)n1 ZINC000231901125 385875490 /nfs/dbraw/zinc/87/54/90/385875490.db2.gz FVLKASGNDLLNEA-UHFFFAOYSA-N 1 2 240.270 0.873 20 30 BCEDLO C#CC[N@H+]1CCCC[C@@H]1CCS(C)(=O)=O ZINC000366420786 533152845 /nfs/dbraw/zinc/15/28/45/533152845.db2.gz PVGRHNJXJVFZQD-LLVKDONJSA-N 1 2 229.345 0.909 20 30 BCEDLO C#CC[N@@H+]1CCCC[C@@H]1CCS(C)(=O)=O ZINC000366420786 533152850 /nfs/dbraw/zinc/15/28/50/533152850.db2.gz PVGRHNJXJVFZQD-LLVKDONJSA-N 1 2 229.345 0.909 20 30 BCEDLO C=CCCCN(C)C(=O)[C@@H]1COCC[N@@H+]1C ZINC000345128480 386031956 /nfs/dbraw/zinc/03/19/56/386031956.db2.gz JIBLJLBMDGBTRE-NSHDSACASA-N 1 2 226.320 0.742 20 30 BCEDLO C=CCCCN(C)C(=O)[C@@H]1COCC[N@H+]1C ZINC000345128480 386031968 /nfs/dbraw/zinc/03/19/68/386031968.db2.gz JIBLJLBMDGBTRE-NSHDSACASA-N 1 2 226.320 0.742 20 30 BCEDLO C#CC[NH+]1CCN(c2nccc(OC)n2)CC1 ZINC000247901011 533157011 /nfs/dbraw/zinc/15/70/11/533157011.db2.gz VWHOSMAQFVUKMD-UHFFFAOYSA-N 1 2 232.287 0.240 20 30 BCEDLO C#CC[NH+]1CCN(c2ncc(C)cn2)CC1 ZINC000301835240 533157785 /nfs/dbraw/zinc/15/77/85/533157785.db2.gz UECZZERFXAWZOK-UHFFFAOYSA-N 1 2 216.288 0.540 20 30 BCEDLO CC[C@@H](C#N)C(=O)NCCn1cc[nH+]c1 ZINC000044824880 386164442 /nfs/dbraw/zinc/16/44/42/386164442.db2.gz IATUWDFKPGROHR-VIFPVBQESA-N 1 2 206.249 0.549 20 30 BCEDLO C#CC[N@H+]1CCOC[C@@H]1[C@@H]1CCCC1=O ZINC000375231005 533159237 /nfs/dbraw/zinc/15/92/37/533159237.db2.gz XGADNHYLISIHNV-WDEREUQCSA-N 1 2 207.273 0.690 20 30 BCEDLO C#CC[N@@H+]1CCOC[C@@H]1[C@@H]1CCCC1=O ZINC000375231005 533159242 /nfs/dbraw/zinc/15/92/42/533159242.db2.gz XGADNHYLISIHNV-WDEREUQCSA-N 1 2 207.273 0.690 20 30 BCEDLO C#CC[N@H+]1CCOC[C@@H]1[C@H]1CCCC1=O ZINC000375230999 533159408 /nfs/dbraw/zinc/15/94/08/533159408.db2.gz XGADNHYLISIHNV-GHMZBOCLSA-N 1 2 207.273 0.690 20 30 BCEDLO C#CC[N@@H+]1CCOC[C@@H]1[C@H]1CCCC1=O ZINC000375230999 533159413 /nfs/dbraw/zinc/15/94/13/533159413.db2.gz XGADNHYLISIHNV-GHMZBOCLSA-N 1 2 207.273 0.690 20 30 BCEDLO CN(CC[NH+]1CCOCC1)c1ncccc1C#N ZINC000264075622 386207462 /nfs/dbraw/zinc/20/74/62/386207462.db2.gz LRNJIBIOYCCUCJ-UHFFFAOYSA-N 1 2 246.314 0.722 20 30 BCEDLO C#CCNC(=O)CC[NH2+]C(C)(C)C(=O)OCC ZINC000293210018 533163812 /nfs/dbraw/zinc/16/38/12/533163812.db2.gz UYEMODRKRRABJF-UHFFFAOYSA-N 1 2 240.303 0.057 20 30 BCEDLO CCOCC[NH+]1CCN(C(=O)[C@@H](C)C#N)CC1 ZINC000347108073 386253380 /nfs/dbraw/zinc/25/33/80/386253380.db2.gz NXINZMFXIDOPPX-NSHDSACASA-N 1 2 239.319 0.327 20 30 BCEDLO C#CCNC(=O)N(C)Cc1cn2c([nH+]1)CCCC2 ZINC000372992679 533165282 /nfs/dbraw/zinc/16/52/82/533165282.db2.gz YCHUJSPRAVETAR-UHFFFAOYSA-N 1 2 246.314 0.994 20 30 BCEDLO C[C@@H](C#N)S(=O)(=O)N1CC[N@H+](C)CC1(C)C ZINC000416449607 386321391 /nfs/dbraw/zinc/32/13/91/386321391.db2.gz JYNFBDXOTZMERN-VIFPVBQESA-N 1 2 245.348 0.254 20 30 BCEDLO C[C@@H](C#N)S(=O)(=O)N1CC[N@@H+](C)CC1(C)C ZINC000416449607 386321395 /nfs/dbraw/zinc/32/13/95/386321395.db2.gz JYNFBDXOTZMERN-VIFPVBQESA-N 1 2 245.348 0.254 20 30 BCEDLO C=CCC[C@H](O)C[N@H+]1CCN(C(=O)CC)C1 ZINC000425520297 386321825 /nfs/dbraw/zinc/32/18/25/386321825.db2.gz QEDSAKWVMRWZMH-NSHDSACASA-N 1 2 226.320 0.825 20 30 BCEDLO C=CCC[C@H](O)C[N@@H+]1CCN(C(=O)CC)C1 ZINC000425520297 386321834 /nfs/dbraw/zinc/32/18/34/386321834.db2.gz QEDSAKWVMRWZMH-NSHDSACASA-N 1 2 226.320 0.825 20 30 BCEDLO C=CCC[C@@H](O)C[N@H+]1CCN(C(=O)CC)C1 ZINC000425520296 386323198 /nfs/dbraw/zinc/32/31/98/386323198.db2.gz QEDSAKWVMRWZMH-LLVKDONJSA-N 1 2 226.320 0.825 20 30 BCEDLO C=CCC[C@@H](O)C[N@@H+]1CCN(C(=O)CC)C1 ZINC000425520296 386323201 /nfs/dbraw/zinc/32/32/01/386323201.db2.gz QEDSAKWVMRWZMH-LLVKDONJSA-N 1 2 226.320 0.825 20 30 BCEDLO C[C@@H](O)CN1CC[NH+](CCC(C)(C)C#N)CC1 ZINC000347156311 386263417 /nfs/dbraw/zinc/26/34/17/386263417.db2.gz CIFUTMSGZPYGRB-GFCCVEGCSA-N 1 2 239.363 0.925 20 30 BCEDLO CC#CC[N@H+](C)CC(=O)NCC(F)(F)F ZINC000265982391 386390178 /nfs/dbraw/zinc/39/01/78/386390178.db2.gz FXIZGZFIRZLSKY-UHFFFAOYSA-N 1 2 222.210 0.620 20 30 BCEDLO CC#CC[N@@H+](C)CC(=O)NCC(F)(F)F ZINC000265982391 386390182 /nfs/dbraw/zinc/39/01/82/386390182.db2.gz FXIZGZFIRZLSKY-UHFFFAOYSA-N 1 2 222.210 0.620 20 30 BCEDLO CC#CC[C@@H](CO)Nc1nc[nH+]c(N)c1Cl ZINC000645405491 386467864 /nfs/dbraw/zinc/46/78/64/386467864.db2.gz AZZKWNSSHADVOV-ZETCQYMHSA-N 1 2 240.694 0.898 20 30 BCEDLO CC#CC[C@@H](CO)Nc1[nH+]cnc(N)c1Cl ZINC000645405491 386467869 /nfs/dbraw/zinc/46/78/69/386467869.db2.gz AZZKWNSSHADVOV-ZETCQYMHSA-N 1 2 240.694 0.898 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)NCCOCCCC ZINC000192235585 386487872 /nfs/dbraw/zinc/48/78/72/386487872.db2.gz CCBKMVRKZNPHHU-UHFFFAOYSA-N 1 2 226.320 0.484 20 30 BCEDLO C#CC[N@H+](C)CC(=O)NCCOCCCC ZINC000192235585 386487879 /nfs/dbraw/zinc/48/78/79/386487879.db2.gz CCBKMVRKZNPHHU-UHFFFAOYSA-N 1 2 226.320 0.484 20 30 BCEDLO CC[C@@H]1C[N@H+](CCNC(=O)[C@@H](C)C#N)CCO1 ZINC000428062399 386543586 /nfs/dbraw/zinc/54/35/86/386543586.db2.gz VRWXQFIUCBTVIF-WDEREUQCSA-N 1 2 239.319 0.373 20 30 BCEDLO CC[C@@H]1C[N@@H+](CCNC(=O)[C@@H](C)C#N)CCO1 ZINC000428062399 386543591 /nfs/dbraw/zinc/54/35/91/386543591.db2.gz VRWXQFIUCBTVIF-WDEREUQCSA-N 1 2 239.319 0.373 20 30 BCEDLO CC[C@@H]1C[N@H+](CCNC(=O)[C@H](C)C#N)CCO1 ZINC000428062395 386544233 /nfs/dbraw/zinc/54/42/33/386544233.db2.gz VRWXQFIUCBTVIF-GHMZBOCLSA-N 1 2 239.319 0.373 20 30 BCEDLO CC[C@@H]1C[N@@H+](CCNC(=O)[C@H](C)C#N)CCO1 ZINC000428062395 386544239 /nfs/dbraw/zinc/54/42/39/386544239.db2.gz VRWXQFIUCBTVIF-GHMZBOCLSA-N 1 2 239.319 0.373 20 30 BCEDLO C=CCNC(=O)N[C@H](C)Cn1cc[nH+]c1 ZINC000047605856 386551670 /nfs/dbraw/zinc/55/16/70/386551670.db2.gz NMBFLVFGPJZLDM-SECBINFHSA-N 1 2 208.265 0.757 20 30 BCEDLO C=CCNC(=O)C[N@@H+](C)Cc1cnn(C)c1C ZINC000520332939 386649310 /nfs/dbraw/zinc/64/93/10/386649310.db2.gz OZNPEJIQYNUJKH-UHFFFAOYSA-N 1 2 236.319 0.463 20 30 BCEDLO C=CCNC(=O)C[N@H+](C)Cc1cnn(C)c1C ZINC000520332939 386649319 /nfs/dbraw/zinc/64/93/19/386649319.db2.gz OZNPEJIQYNUJKH-UHFFFAOYSA-N 1 2 236.319 0.463 20 30 BCEDLO C=CCNC(=O)[C@H]1CCn2cc[nH+]c2C1 ZINC000096785764 386613525 /nfs/dbraw/zinc/61/35/25/386613525.db2.gz VMHSDUGHOKNKJL-VIFPVBQESA-N 1 2 205.261 0.748 20 30 BCEDLO C[C@@H]1COCC[N@@H+]1CCNC(=O)[C@H]1CCCO1 ZINC000328746564 386615074 /nfs/dbraw/zinc/61/50/74/386615074.db2.gz AOKCTRYRIJXZGT-GHMZBOCLSA-N 1 2 242.319 0.843 20 30 BCEDLO C[C@@H]1COCC[N@H+]1CCNC(=O)[C@H]1CCCO1 ZINC000328746564 386615079 /nfs/dbraw/zinc/61/50/79/386615079.db2.gz AOKCTRYRIJXZGT-GHMZBOCLSA-N 1 2 242.319 0.843 20 30 BCEDLO CC[C@H](C#N)NC(=O)[C@@H]1CCn2cc[nH+]c2C1 ZINC000330480724 386731078 /nfs/dbraw/zinc/73/10/78/386731078.db2.gz PYCLPWGHGMKYGN-NXEZZACHSA-N 1 2 232.287 0.864 20 30 BCEDLO C[C@@H](CC#N)NC(=O)[C@@H](c1c[nH+]cn1C)N(C)C ZINC000330465231 386722481 /nfs/dbraw/zinc/72/24/81/386722481.db2.gz WJAZEOZNVRVUFE-GXSJLCMTSA-N 1 2 249.318 0.441 20 30 BCEDLO Cc1[nH]c(C(=O)NC[C@@H](O)C(F)F)c[nH+]1 ZINC000330466508 386725675 /nfs/dbraw/zinc/72/56/75/386725675.db2.gz XGLFCKJDADYMCJ-ZCFIWIBFSA-N 1 2 219.191 0.649 20 30 BCEDLO C[C@@H](CO)CNC(=O)NCc1[nH+]ccn1C ZINC000330516908 386748639 /nfs/dbraw/zinc/74/86/39/386748639.db2.gz FYYHJNOMOXUMRD-MRVPVSSYSA-N 1 2 226.280 0.052 20 30 BCEDLO C=CC[N@@H+](CCOC)Cc1nccc(N)n1 ZINC000191149081 386768337 /nfs/dbraw/zinc/76/83/37/386768337.db2.gz ZNGFCWHXRVGCIR-UHFFFAOYSA-N 1 2 222.292 0.693 20 30 BCEDLO C=CC[N@H+](CCOC)Cc1nccc(N)n1 ZINC000191149081 386768339 /nfs/dbraw/zinc/76/83/39/386768339.db2.gz ZNGFCWHXRVGCIR-UHFFFAOYSA-N 1 2 222.292 0.693 20 30 BCEDLO C[C@H]1COCC[N@@H+]1CCNC(=O)c1cn[nH]c1 ZINC000330619648 386821030 /nfs/dbraw/zinc/82/10/30/386821030.db2.gz IRTSCISRGNQQFM-VIFPVBQESA-N 1 2 238.291 0.435 20 30 BCEDLO C[C@H]1COCC[N@H+]1CCNC(=O)c1cn[nH]c1 ZINC000330619648 386821033 /nfs/dbraw/zinc/82/10/33/386821033.db2.gz IRTSCISRGNQQFM-VIFPVBQESA-N 1 2 238.291 0.435 20 30 BCEDLO C[C@@H]1COCC[N@@H+]1CCNC(=O)c1cn[nH]c1 ZINC000330619647 386823055 /nfs/dbraw/zinc/82/30/55/386823055.db2.gz IRTSCISRGNQQFM-SECBINFHSA-N 1 2 238.291 0.435 20 30 BCEDLO C[C@@H]1COCC[N@H+]1CCNC(=O)c1cn[nH]c1 ZINC000330619647 386823059 /nfs/dbraw/zinc/82/30/59/386823059.db2.gz IRTSCISRGNQQFM-SECBINFHSA-N 1 2 238.291 0.435 20 30 BCEDLO CN(Cc1[nH+]ccn1C)C(=O)Nc1cnn(C)c1 ZINC000330599730 386804651 /nfs/dbraw/zinc/80/46/51/386804651.db2.gz FKAOIAWYFSZYRP-UHFFFAOYSA-N 1 2 248.290 0.831 20 30 BCEDLO CN(C)[C@H](C(=O)N(C)CC#N)c1c[nH+]cn1C ZINC000330694244 386832440 /nfs/dbraw/zinc/83/24/40/386832440.db2.gz SMLGIJSWJDLXLE-JTQLQIEISA-N 1 2 235.291 0.005 20 30 BCEDLO CN(C)C(=O)NCC[N@H+](C)Cc1ccon1 ZINC000330692594 386832632 /nfs/dbraw/zinc/83/26/32/386832632.db2.gz HJJHCWJLAANSHK-UHFFFAOYSA-N 1 2 226.280 0.582 20 30 BCEDLO CN(C)C(=O)NCC[N@@H+](C)Cc1ccon1 ZINC000330692594 386832637 /nfs/dbraw/zinc/83/26/37/386832637.db2.gz HJJHCWJLAANSHK-UHFFFAOYSA-N 1 2 226.280 0.582 20 30 BCEDLO Cc1cc(NCCCn2ccnn2)c(C#N)c[nH+]1 ZINC000399526539 386957695 /nfs/dbraw/zinc/95/76/95/386957695.db2.gz SONYBIGXLIBNBI-UHFFFAOYSA-N 1 2 242.286 0.777 20 30 BCEDLO C=C[C@@H]1OCC[C@H]1NC(=O)c1c[nH+]c(C)[nH]1 ZINC000334895176 386968399 /nfs/dbraw/zinc/96/83/99/386968399.db2.gz SXJUGFZGLOLZTN-SCZZXKLOSA-N 1 2 221.260 0.791 20 30 BCEDLO COCCOCCNc1cc(C)[nH+]cc1C#N ZINC000399618737 387056945 /nfs/dbraw/zinc/05/69/45/387056945.db2.gz YJLVMGADAHMRPJ-UHFFFAOYSA-N 1 2 235.287 0.759 20 30 BCEDLO C=CCOCC(=O)NCC[N@@H+]1CCO[C@@H](C)C1 ZINC000519100009 387009260 /nfs/dbraw/zinc/00/92/60/387009260.db2.gz AYYIBRIHKOKMEL-NSHDSACASA-N 1 2 242.319 0.026 20 30 BCEDLO C=CCOCC(=O)NCC[N@H+]1CCO[C@@H](C)C1 ZINC000519100009 387009264 /nfs/dbraw/zinc/00/92/64/387009264.db2.gz AYYIBRIHKOKMEL-NSHDSACASA-N 1 2 242.319 0.026 20 30 BCEDLO CCN1C[C@@H](Nc2cc(C)[nH+]cc2C#N)CC1=O ZINC000399580276 387026148 /nfs/dbraw/zinc/02/61/48/387026148.db2.gz NGQILJZKJVLZRZ-NSHDSACASA-N 1 2 244.298 0.716 20 30 BCEDLO Cc1cc(N[C@@H](C)C[S@@](C)=O)c(C#N)c[nH+]1 ZINC000399640687 387070347 /nfs/dbraw/zinc/07/03/47/387070347.db2.gz KCLJIEVQGARKGL-XXFAHNHDSA-N 1 2 237.328 0.863 20 30 BCEDLO Cc1cc(NCCC[S@@](C)=O)c(C#N)c[nH+]1 ZINC000399666609 387083706 /nfs/dbraw/zinc/08/37/06/387083706.db2.gz QZOOIZRKJNQELM-MRXNPFEDSA-N 1 2 237.328 0.864 20 30 BCEDLO C#CC[C@H](C)NC(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000369747108 533210378 /nfs/dbraw/zinc/21/03/78/533210378.db2.gz YGUVPLGDYFSSLV-QWRGUYRKSA-N 1 2 239.319 0.028 20 30 BCEDLO C#CC[C@H](C)NC(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000369747108 533210381 /nfs/dbraw/zinc/21/03/81/533210381.db2.gz YGUVPLGDYFSSLV-QWRGUYRKSA-N 1 2 239.319 0.028 20 30 BCEDLO C#CC[C@H](C)NC(=O)[C@@H]1COCC[N@H+]1CC ZINC000367742182 533210902 /nfs/dbraw/zinc/21/09/02/533210902.db2.gz ZCVDNCQIFMINKI-QWRGUYRKSA-N 1 2 224.304 0.235 20 30 BCEDLO C#CC[C@H](C)NC(=O)[C@@H]1COCC[N@@H+]1CC ZINC000367742182 533210905 /nfs/dbraw/zinc/21/09/05/533210905.db2.gz ZCVDNCQIFMINKI-QWRGUYRKSA-N 1 2 224.304 0.235 20 30 BCEDLO C=C(C)C(C)(C)C(=O)N1CC[NH+](CCO)CC1 ZINC000424580380 387181785 /nfs/dbraw/zinc/18/17/85/387181785.db2.gz WRCBDVJSQJRDCD-UHFFFAOYSA-N 1 2 240.347 0.725 20 30 BCEDLO C#CCN1CC[NH+](Cc2cccnc2)CC1 ZINC000089944923 387189014 /nfs/dbraw/zinc/18/90/14/387189014.db2.gz FTCIVEYRKHYTGE-UHFFFAOYSA-N 1 2 215.300 0.832 20 30 BCEDLO C#CC[NH+]1CCN(Cc2cccnc2)CC1 ZINC000089944923 387189020 /nfs/dbraw/zinc/18/90/20/387189020.db2.gz FTCIVEYRKHYTGE-UHFFFAOYSA-N 1 2 215.300 0.832 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)[C@@H]1CCCS1 ZINC000514676484 387294268 /nfs/dbraw/zinc/29/42/68/387294268.db2.gz WDABSOBXAQJLMI-ONGXEEELSA-N 1 2 241.360 0.842 20 30 BCEDLO C#CCC[NH+]1CCN(C(=O)c2cnc[nH]2)CC1 ZINC000263662835 387384760 /nfs/dbraw/zinc/38/47/60/387384760.db2.gz JAIOEWVHQHLLRU-UHFFFAOYSA-N 1 2 232.287 0.191 20 30 BCEDLO C#CCCCC(=O)NCc1[nH+]ccn1C ZINC000277429040 387535820 /nfs/dbraw/zinc/53/58/20/387535820.db2.gz CDFFPTNXTWCZQP-UHFFFAOYSA-N 1 2 205.261 0.840 20 30 BCEDLO C#C[C@H](C)NC(=O)NCCNc1cccc[nH+]1 ZINC000274751245 387493275 /nfs/dbraw/zinc/49/32/75/387493275.db2.gz FKCTZUZKXISDCT-JTQLQIEISA-N 1 2 232.287 0.814 20 30 BCEDLO CC#CCNC(=O)NCc1c[nH+]ccc1OC ZINC000431454990 387710025 /nfs/dbraw/zinc/71/00/25/387710025.db2.gz AHVJPOPKUDSLID-UHFFFAOYSA-N 1 2 233.271 0.913 20 30 BCEDLO C=CCn1cc(C[NH2+]Cc2c[nH]nc2C)nn1 ZINC000424170278 387861821 /nfs/dbraw/zinc/86/18/21/387861821.db2.gz JVBYESXRVBNGSG-UHFFFAOYSA-N 1 2 232.291 0.785 20 30 BCEDLO Cn1nccc1C[NH2+]C[C@@H](C#N)CCC#N ZINC000582660250 387868465 /nfs/dbraw/zinc/86/84/65/387868465.db2.gz CLCCCZRNIJIZRU-SNVBAGLBSA-N 1 2 217.276 0.953 20 30 BCEDLO C[C@]1(C#N)CCC[N@H+](CCn2cncn2)C1 ZINC000612166634 387948049 /nfs/dbraw/zinc/94/80/49/387948049.db2.gz DHHFJFGMUCAQFY-LLVKDONJSA-N 1 2 219.292 0.904 20 30 BCEDLO C[C@]1(C#N)CCC[N@@H+](CCn2cncn2)C1 ZINC000612166634 387948053 /nfs/dbraw/zinc/94/80/53/387948053.db2.gz DHHFJFGMUCAQFY-LLVKDONJSA-N 1 2 219.292 0.904 20 30 BCEDLO C=CCNC(=O)C[N@H+]1C[C@@H](C)OC(C)(C)C1 ZINC000065427266 387971939 /nfs/dbraw/zinc/97/19/39/387971939.db2.gz HLBVCEUPQRRXJN-SNVBAGLBSA-N 1 2 226.320 0.788 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1C[C@@H](C)OC(C)(C)C1 ZINC000065427266 387971943 /nfs/dbraw/zinc/97/19/43/387971943.db2.gz HLBVCEUPQRRXJN-SNVBAGLBSA-N 1 2 226.320 0.788 20 30 BCEDLO N#CC1(C(=O)N2CC[NH+](C3CC3)CC2)CCC1 ZINC000083798048 388063826 /nfs/dbraw/zinc/06/38/26/388063826.db2.gz UTFJNIFYZNRWKC-UHFFFAOYSA-N 1 2 233.315 0.987 20 30 BCEDLO C[C@@H]1C[N@@H+](CCN(C)C(=O)CC#N)C[C@H](C)O1 ZINC000447649716 388085681 /nfs/dbraw/zinc/08/56/81/388085681.db2.gz JRSKRYZPVUYOFN-PHIMTYICSA-N 1 2 239.319 0.468 20 30 BCEDLO C[C@@H]1C[N@H+](CCN(C)C(=O)CC#N)C[C@H](C)O1 ZINC000447649716 388085683 /nfs/dbraw/zinc/08/56/83/388085683.db2.gz JRSKRYZPVUYOFN-PHIMTYICSA-N 1 2 239.319 0.468 20 30 BCEDLO C=C(C)CCNC(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000454423954 388117535 /nfs/dbraw/zinc/11/75/35/388117535.db2.gz CFKYGRUFLFCUCQ-NSHDSACASA-N 1 2 241.335 0.582 20 30 BCEDLO C=C(C)CCNC(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000454423954 388117536 /nfs/dbraw/zinc/11/75/36/388117536.db2.gz CFKYGRUFLFCUCQ-NSHDSACASA-N 1 2 241.335 0.582 20 30 BCEDLO COCC#CC[N@@H+]1CCN2CC(F)(F)C[C@H]2C1 ZINC000645937017 388252177 /nfs/dbraw/zinc/25/21/77/388252177.db2.gz YEEKARFJAPTSFW-NSHDSACASA-N 1 2 244.285 0.661 20 30 BCEDLO COCC#CC[N@H+]1CCN2CC(F)(F)C[C@H]2C1 ZINC000645937017 388252179 /nfs/dbraw/zinc/25/21/79/388252179.db2.gz YEEKARFJAPTSFW-NSHDSACASA-N 1 2 244.285 0.661 20 30 BCEDLO C#CC[N@@H+](CC)CC(=O)Nc1c(C)nn(C)c1C ZINC000490761163 388252555 /nfs/dbraw/zinc/25/25/55/388252555.db2.gz RQDLNJGBZZHTDD-UHFFFAOYSA-N 1 2 248.330 0.931 20 30 BCEDLO C#CC[N@H+](CC)CC(=O)Nc1c(C)nn(C)c1C ZINC000490761163 388252556 /nfs/dbraw/zinc/25/25/56/388252556.db2.gz RQDLNJGBZZHTDD-UHFFFAOYSA-N 1 2 248.330 0.931 20 30 BCEDLO C#CC[N@@H+](Cc1nnnn1C)C1CCCC1 ZINC000490821796 388255436 /nfs/dbraw/zinc/25/54/36/388255436.db2.gz VVGKJLWCPGOIKS-UHFFFAOYSA-N 1 2 219.292 0.588 20 30 BCEDLO C#CC[N@H+](Cc1nnnn1C)C1CCCC1 ZINC000490821796 388255437 /nfs/dbraw/zinc/25/54/37/388255437.db2.gz VVGKJLWCPGOIKS-UHFFFAOYSA-N 1 2 219.292 0.588 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@H+](C)Cc1ccoc1 ZINC000490840235 388256325 /nfs/dbraw/zinc/25/63/25/388256325.db2.gz MZKYLKAYWDVSRK-SNVBAGLBSA-N 1 2 220.272 0.849 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@@H+](C)Cc1ccoc1 ZINC000490840235 388256327 /nfs/dbraw/zinc/25/63/27/388256327.db2.gz MZKYLKAYWDVSRK-SNVBAGLBSA-N 1 2 220.272 0.849 20 30 BCEDLO CC#CC[C@@H](CO)NC(=O)Nc1cc[nH+]c(C)c1 ZINC000646328500 388233639 /nfs/dbraw/zinc/23/36/39/388233639.db2.gz CPJWEGPQNJABKF-LBPRGKRZSA-N 1 2 247.298 0.708 20 30 BCEDLO C#CC[NH+](CC#C)Cc1cnc(OC)nc1C ZINC000490670976 388247244 /nfs/dbraw/zinc/24/72/44/388247244.db2.gz OXQLGUCDQSPQFB-UHFFFAOYSA-N 1 2 229.283 0.862 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1C[C@@H](O)COCC(C)C ZINC000491297373 388283308 /nfs/dbraw/zinc/28/33/08/388283308.db2.gz PZDBWJCTLWFUTB-QWHCGFSZSA-N 1 2 241.331 0.354 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1C[C@@H](O)COCC(C)C ZINC000491297373 388283310 /nfs/dbraw/zinc/28/33/10/388283310.db2.gz PZDBWJCTLWFUTB-QWHCGFSZSA-N 1 2 241.331 0.354 20 30 BCEDLO C#CC[N@H+]1CCN(C(=O)c2cc(C)n[nH]2)C[C@H]1C ZINC000491338903 388286510 /nfs/dbraw/zinc/28/65/10/388286510.db2.gz MJVKAIHCLJYMTB-LLVKDONJSA-N 1 2 246.314 0.498 20 30 BCEDLO C#CC[N@@H+]1CCN(C(=O)c2cc(C)n[nH]2)C[C@H]1C ZINC000491338903 388286512 /nfs/dbraw/zinc/28/65/12/388286512.db2.gz MJVKAIHCLJYMTB-LLVKDONJSA-N 1 2 246.314 0.498 20 30 BCEDLO C#CC[N@H+]1CCN(C(=O)c2cc(C)[nH]n2)C[C@H]1C ZINC000491338903 388286514 /nfs/dbraw/zinc/28/65/14/388286514.db2.gz MJVKAIHCLJYMTB-LLVKDONJSA-N 1 2 246.314 0.498 20 30 BCEDLO C#CC[N@@H+]1CCN(C(=O)c2cc(C)[nH]n2)C[C@H]1C ZINC000491338903 388286515 /nfs/dbraw/zinc/28/65/15/388286515.db2.gz MJVKAIHCLJYMTB-LLVKDONJSA-N 1 2 246.314 0.498 20 30 BCEDLO C#CCN(CC#C)Cc1c[nH+]cn1CC ZINC000491385172 388290797 /nfs/dbraw/zinc/29/07/97/388290797.db2.gz QOGJNKCYVBPVMJ-UHFFFAOYSA-N 1 2 201.273 0.971 20 30 BCEDLO C#C[C@H]1COCCN1C(=O)C[C@@H](C)n1cc[nH+]c1 ZINC000491385874 388291117 /nfs/dbraw/zinc/29/11/17/388291117.db2.gz SQHUQKKROIUSTB-NEPJUHHUSA-N 1 2 247.298 0.695 20 30 BCEDLO C#CCNC(=O)CC[NH2+][C@@H](C)c1nc(C)no1 ZINC000491461345 388296400 /nfs/dbraw/zinc/29/64/00/388296400.db2.gz CZRIEABWBBGQOJ-QMMMGPOBSA-N 1 2 236.275 0.168 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CCc1cccnc1 ZINC000491523199 388300992 /nfs/dbraw/zinc/30/09/92/388300992.db2.gz CAKURBJZVJZNOG-CYBMUJFWSA-N 1 2 216.284 0.958 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CCc1cccnc1 ZINC000491523199 388300994 /nfs/dbraw/zinc/30/09/94/388300994.db2.gz CAKURBJZVJZNOG-CYBMUJFWSA-N 1 2 216.284 0.958 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CCC(C)(C)C(=O)OC ZINC000491536710 388301780 /nfs/dbraw/zinc/30/17/80/388301780.db2.gz LWYNLTOZCQVVBU-NSHDSACASA-N 1 2 239.315 0.910 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CCC(C)(C)C(=O)OC ZINC000491536710 388301782 /nfs/dbraw/zinc/30/17/82/388301782.db2.gz LWYNLTOZCQVVBU-NSHDSACASA-N 1 2 239.315 0.910 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)CN1C(=O)[C@@H]2CCC[C@@H]21 ZINC000491536781 388301788 /nfs/dbraw/zinc/30/17/88/388301788.db2.gz MJQUXFKPISEKSO-MXWKQRLJSA-N 1 2 206.289 0.908 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)CN1C(=O)[C@@H]2CCC[C@@H]21 ZINC000491536781 388301789 /nfs/dbraw/zinc/30/17/89/388301789.db2.gz MJQUXFKPISEKSO-MXWKQRLJSA-N 1 2 206.289 0.908 20 30 BCEDLO C#CC[N@@H+]1CCN2C(=O)N(CC(C)C)C[C@H]2C1 ZINC000491535952 388302088 /nfs/dbraw/zinc/30/20/88/388302088.db2.gz GJTSENDSEONRAI-GFCCVEGCSA-N 1 2 235.331 0.697 20 30 BCEDLO C#CC[N@H+]1CCN2C(=O)N(CC(C)C)C[C@H]2C1 ZINC000491535952 388302089 /nfs/dbraw/zinc/30/20/89/388302089.db2.gz GJTSENDSEONRAI-GFCCVEGCSA-N 1 2 235.331 0.697 20 30 BCEDLO C#CC[N@@H+](C[C@@H](C)CS(C)(=O)=O)C1CC1 ZINC000491554383 388303417 /nfs/dbraw/zinc/30/34/17/388303417.db2.gz IRIGAYFRGFLPPF-SNVBAGLBSA-N 1 2 229.345 0.765 20 30 BCEDLO C#CC[N@H+](C[C@@H](C)CS(C)(=O)=O)C1CC1 ZINC000491554383 388303418 /nfs/dbraw/zinc/30/34/18/388303418.db2.gz IRIGAYFRGFLPPF-SNVBAGLBSA-N 1 2 229.345 0.765 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CCOC[C@H]1CCCO1 ZINC000491621051 388305348 /nfs/dbraw/zinc/30/53/48/388305348.db2.gz HVTPQBCFFLNRQA-QWHCGFSZSA-N 1 2 239.315 0.516 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CCOC[C@H]1CCCO1 ZINC000491621051 388305349 /nfs/dbraw/zinc/30/53/49/388305349.db2.gz HVTPQBCFFLNRQA-QWHCGFSZSA-N 1 2 239.315 0.516 20 30 BCEDLO C#C[C@@H]1COCCN1C(=O)[C@@H](C)Cc1c[nH+]c[nH]1 ZINC000491691128 388311135 /nfs/dbraw/zinc/31/11/35/388311135.db2.gz NXXRXSAMQSPSMS-CMPLNLGQSA-N 1 2 247.298 0.449 20 30 BCEDLO C#C[C@@H]1COCCN1C(=O)[C@@H](C)Cc1c[nH]c[nH+]1 ZINC000491691128 388311136 /nfs/dbraw/zinc/31/11/36/388311136.db2.gz NXXRXSAMQSPSMS-CMPLNLGQSA-N 1 2 247.298 0.449 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CC1(CC(=O)OC)CC1 ZINC000491731172 388315716 /nfs/dbraw/zinc/31/57/16/388315716.db2.gz PIQFYDJZCAJTNV-NSHDSACASA-N 1 2 237.299 0.664 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CC1(CC(=O)OC)CC1 ZINC000491731172 388315717 /nfs/dbraw/zinc/31/57/17/388315717.db2.gz PIQFYDJZCAJTNV-NSHDSACASA-N 1 2 237.299 0.664 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1C[C@H](O)COC(C)C ZINC000491749790 388317467 /nfs/dbraw/zinc/31/74/67/388317467.db2.gz VGHPWHVUDNTWEZ-NEPJUHHUSA-N 1 2 227.304 0.106 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1C[C@H](O)COC(C)C ZINC000491749790 388317468 /nfs/dbraw/zinc/31/74/68/388317468.db2.gz VGHPWHVUDNTWEZ-NEPJUHHUSA-N 1 2 227.304 0.106 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CC1=CCCOC1 ZINC000491755283 388318469 /nfs/dbraw/zinc/31/84/69/388318469.db2.gz ZJQUAYNXABDQNW-GFCCVEGCSA-N 1 2 207.273 0.667 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CC1=CCCOC1 ZINC000491755283 388318470 /nfs/dbraw/zinc/31/84/70/388318470.db2.gz ZJQUAYNXABDQNW-GFCCVEGCSA-N 1 2 207.273 0.667 20 30 BCEDLO C=CCNC(=O)NCC[N@@H+]1CCO[C@H](CC)C1 ZINC000491758523 388318513 /nfs/dbraw/zinc/31/85/13/388318513.db2.gz FLXTZMFPPPIRCI-LLVKDONJSA-N 1 2 241.335 0.582 20 30 BCEDLO C=CCNC(=O)NCC[N@H+]1CCO[C@H](CC)C1 ZINC000491758523 388318514 /nfs/dbraw/zinc/31/85/14/388318514.db2.gz FLXTZMFPPPIRCI-LLVKDONJSA-N 1 2 241.335 0.582 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CCC1OCCO1 ZINC000491774414 388319713 /nfs/dbraw/zinc/31/97/13/388319713.db2.gz CUVVNWKEWZTDES-SNVBAGLBSA-N 1 2 211.261 0.083 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CCC1OCCO1 ZINC000491774414 388319714 /nfs/dbraw/zinc/31/97/14/388319714.db2.gz CUVVNWKEWZTDES-SNVBAGLBSA-N 1 2 211.261 0.083 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CC[C@H]1CCOC1=O ZINC000491785425 388321053 /nfs/dbraw/zinc/32/10/53/388321053.db2.gz NJJCERKPAIDZDR-QWRGUYRKSA-N 1 2 223.272 0.274 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CC[C@H]1CCOC1=O ZINC000491785425 388321054 /nfs/dbraw/zinc/32/10/54/388321054.db2.gz NJJCERKPAIDZDR-QWRGUYRKSA-N 1 2 223.272 0.274 20 30 BCEDLO C#C[C@@H](CC)NC(=O)NCCCn1cc[nH+]c1 ZINC000491815790 388323172 /nfs/dbraw/zinc/32/31/72/388323172.db2.gz LTDQDHKDKIWUIR-NSHDSACASA-N 1 2 234.303 0.984 20 30 BCEDLO C#CC[NH+]1CCN(c2ccc(OC)cn2)CC1 ZINC000491127782 388272202 /nfs/dbraw/zinc/27/22/02/388272202.db2.gz XUIWAHXNMRCPGC-UHFFFAOYSA-N 1 2 231.299 0.845 20 30 BCEDLO C[N@H+](CC(N)=O)Cc1ccc(F)c(C#N)c1 ZINC000229748806 388397285 /nfs/dbraw/zinc/39/72/85/388397285.db2.gz LWNVFHXOUUQUSM-UHFFFAOYSA-N 1 2 221.235 0.614 20 30 BCEDLO C[N@@H+](CC(N)=O)Cc1ccc(F)c(C#N)c1 ZINC000229748806 388397287 /nfs/dbraw/zinc/39/72/87/388397287.db2.gz LWNVFHXOUUQUSM-UHFFFAOYSA-N 1 2 221.235 0.614 20 30 BCEDLO C#CCNC(=O)NCCNc1cccc[nH+]1 ZINC000298673272 388439874 /nfs/dbraw/zinc/43/98/74/388439874.db2.gz WKACQUMKTOHMQT-UHFFFAOYSA-N 1 2 218.260 0.426 20 30 BCEDLO C=CCOCCNC(=O)[C@H]1CCc2c[nH+]cn2C1 ZINC000649215941 388459939 /nfs/dbraw/zinc/45/99/39/388459939.db2.gz UIKPMURQIUQFML-NSHDSACASA-N 1 2 249.314 0.764 20 30 BCEDLO CCC(=O)N[C@@H]1CCC[N@H+](CCC#N)C1 ZINC000130610296 388414067 /nfs/dbraw/zinc/41/40/67/388414067.db2.gz XYVRDHUIZZNMNS-SNVBAGLBSA-N 1 2 209.293 0.891 20 30 BCEDLO CCC(=O)N[C@@H]1CCC[N@@H+](CCC#N)C1 ZINC000130610296 388414068 /nfs/dbraw/zinc/41/40/68/388414068.db2.gz XYVRDHUIZZNMNS-SNVBAGLBSA-N 1 2 209.293 0.891 20 30 BCEDLO COC[C@@H](C)CC(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000517033631 256812555 /nfs/dbraw/zinc/81/25/55/256812555.db2.gz KKFBKDWRBQKIEQ-CMPLNLGQSA-N 1 2 241.335 0.619 20 30 BCEDLO CCCN(CC#N)CC[N@@H+]1CCO[C@H](C)C1 ZINC000192742599 388683784 /nfs/dbraw/zinc/68/37/84/388683784.db2.gz XQBZBGHLNXAAIU-GFCCVEGCSA-N 1 2 225.336 0.943 20 30 BCEDLO CCCN(CC#N)CC[N@H+]1CCO[C@H](C)C1 ZINC000192742599 388683786 /nfs/dbraw/zinc/68/37/86/388683786.db2.gz XQBZBGHLNXAAIU-GFCCVEGCSA-N 1 2 225.336 0.943 20 30 BCEDLO C[N@H+](CC(N)=O)Cc1ccc(C#N)c(F)c1 ZINC000361689656 388638721 /nfs/dbraw/zinc/63/87/21/388638721.db2.gz PDBPDYUNADLMIA-UHFFFAOYSA-N 1 2 221.235 0.614 20 30 BCEDLO C[N@@H+](CC(N)=O)Cc1ccc(C#N)c(F)c1 ZINC000361689656 388638725 /nfs/dbraw/zinc/63/87/25/388638725.db2.gz PDBPDYUNADLMIA-UHFFFAOYSA-N 1 2 221.235 0.614 20 30 BCEDLO CN(C)C(=O)C[N@H+](C)Cc1ccc(C#N)cn1 ZINC000515960003 388654577 /nfs/dbraw/zinc/65/45/77/388654577.db2.gz ZPXMUWZVEUXIET-UHFFFAOYSA-N 1 2 232.287 0.473 20 30 BCEDLO CN(C)C(=O)C[N@@H+](C)Cc1ccc(C#N)cn1 ZINC000515960003 388654579 /nfs/dbraw/zinc/65/45/79/388654579.db2.gz ZPXMUWZVEUXIET-UHFFFAOYSA-N 1 2 232.287 0.473 20 30 BCEDLO C[C@H](c1ccccn1)[N@H+](C)CC(=O)NCC#N ZINC000128041222 388736502 /nfs/dbraw/zinc/73/65/02/388736502.db2.gz MOFXJPHPMJMNCT-SNVBAGLBSA-N 1 2 232.287 0.714 20 30 BCEDLO C[C@H](c1ccccn1)[N@@H+](C)CC(=O)NCC#N ZINC000128041222 388736505 /nfs/dbraw/zinc/73/65/05/388736505.db2.gz MOFXJPHPMJMNCT-SNVBAGLBSA-N 1 2 232.287 0.714 20 30 BCEDLO CC[N@H+](CCC#N)[C@H]1CCCN(C)C1=O ZINC000538709134 388708199 /nfs/dbraw/zinc/70/81/99/388708199.db2.gz OJRQXGZTHOAIIH-JTQLQIEISA-N 1 2 209.293 0.843 20 30 BCEDLO CC[N@@H+](CCC#N)[C@H]1CCCN(C)C1=O ZINC000538709134 388708201 /nfs/dbraw/zinc/70/82/01/388708201.db2.gz OJRQXGZTHOAIIH-JTQLQIEISA-N 1 2 209.293 0.843 20 30 BCEDLO N#Cc1c(F)cccc1C[NH+](CCO)CCO ZINC000428218909 388719458 /nfs/dbraw/zinc/71/94/58/388719458.db2.gz CYSFZERZDYOVDS-UHFFFAOYSA-N 1 2 238.262 0.484 20 30 BCEDLO C=CCC[C@H](O)CN1CC[N@H+](CCO)[C@@H](C)C1 ZINC000249541103 388727641 /nfs/dbraw/zinc/72/76/41/388727641.db2.gz DYOKWLHEOUBAIP-STQMWFEESA-N 1 2 242.363 0.312 20 30 BCEDLO C=CCC[C@H](O)CN1CC[N@@H+](CCO)[C@@H](C)C1 ZINC000249541103 388727644 /nfs/dbraw/zinc/72/76/44/388727644.db2.gz DYOKWLHEOUBAIP-STQMWFEESA-N 1 2 242.363 0.312 20 30 BCEDLO N#CC1(C[N@H+]2CCC[C@H](N3CCNC3=O)C2)CC1 ZINC000540548853 388810185 /nfs/dbraw/zinc/81/01/85/388810185.db2.gz GIJILCADVLOQCN-NSHDSACASA-N 1 2 248.330 0.780 20 30 BCEDLO N#CC1(C[N@@H+]2CCC[C@H](N3CCNC3=O)C2)CC1 ZINC000540548853 388810191 /nfs/dbraw/zinc/81/01/91/388810191.db2.gz GIJILCADVLOQCN-NSHDSACASA-N 1 2 248.330 0.780 20 30 BCEDLO Cc1cn2c([nH+]1)CN(c1nccnc1C#N)CC2 ZINC000359904193 132300580 /nfs/dbraw/zinc/30/05/80/132300580.db2.gz UFEINVIPBAMAIN-UHFFFAOYSA-N 1 2 240.270 0.873 20 30 BCEDLO C[C@H](C[NH+]1CCOCC1)NC(=O)NCCF ZINC000331247850 133639746 /nfs/dbraw/zinc/63/97/46/133639746.db2.gz UAIBOYAREBPKPV-SECBINFHSA-N 1 2 233.287 0.180 20 30 BCEDLO Cn1[nH]c([C@@H]2CCC[N@@H+]2CCCC#N)nc1=N ZINC000332376136 134004628 /nfs/dbraw/zinc/00/46/28/134004628.db2.gz FCOPAQJYBYFTTR-VIFPVBQESA-N 1 2 234.307 0.668 20 30 BCEDLO C[C@H](C#N)C(=O)N1CC[C@@H]2OCC[N@@H+](C)[C@@H]2C1 ZINC000332658843 134006007 /nfs/dbraw/zinc/00/60/07/134006007.db2.gz BUISSUKEAORJHX-MXWKQRLJSA-N 1 2 237.303 0.078 20 30 BCEDLO C[C@H](C#N)C(=O)N1CC[C@@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000332658848 134006046 /nfs/dbraw/zinc/00/60/46/134006046.db2.gz BUISSUKEAORJHX-VWYCJHECSA-N 1 2 237.303 0.078 20 30 BCEDLO CC#CCN(C)C(=O)[C@@H]1CCn2cc[nH+]c2C1 ZINC000335988539 134039577 /nfs/dbraw/zinc/03/95/77/134039577.db2.gz DSSQLTZHFXSMJI-LLVKDONJSA-N 1 2 231.299 0.927 20 30 BCEDLO CNC(=O)[C@@H]1CCC[N@@H+]1CC1(C#N)CCC1 ZINC000336188372 134122663 /nfs/dbraw/zinc/12/26/63/134122663.db2.gz DSVOSHAWSKVXGB-JTQLQIEISA-N 1 2 221.304 0.891 20 30 BCEDLO CNC(=O)[C@@H]1CCC[N@H+]1CC1(C#N)CCC1 ZINC000336188372 134122664 /nfs/dbraw/zinc/12/26/64/134122664.db2.gz DSVOSHAWSKVXGB-JTQLQIEISA-N 1 2 221.304 0.891 20 30 BCEDLO C=CCCS(=O)(=O)N1C[C@@H](C)[N@H+](C)[C@@H](C)C1 ZINC000336400722 134146223 /nfs/dbraw/zinc/14/62/23/134146223.db2.gz VHEWEEWIIWUHCA-PHIMTYICSA-N 1 2 246.376 0.917 20 30 BCEDLO C=CCCS(=O)(=O)N1C[C@@H](C)[N@@H+](C)[C@@H](C)C1 ZINC000336400722 134146224 /nfs/dbraw/zinc/14/62/24/134146224.db2.gz VHEWEEWIIWUHCA-PHIMTYICSA-N 1 2 246.376 0.917 20 30 BCEDLO N#CC1(C[N@@H+]2CC[C@@H](NC(=O)NC3CC3)C2)CC1 ZINC000355106813 134171947 /nfs/dbraw/zinc/17/19/47/134171947.db2.gz QDFTUNNNZLOBHI-LLVKDONJSA-N 1 2 248.330 0.826 20 30 BCEDLO CN(CC#N)C(=O)c1cc(-n2cc[nH+]c2)ccn1 ZINC000357113462 134181922 /nfs/dbraw/zinc/18/19/22/134181922.db2.gz ACVQOSAMSWJMHK-UHFFFAOYSA-N 1 2 241.254 0.863 20 30 BCEDLO N#CCCCNC(=O)N[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000357934074 134186193 /nfs/dbraw/zinc/18/61/93/134186193.db2.gz KNENRZLDYWLYKF-SECBINFHSA-N 1 2 247.302 0.870 20 30 BCEDLO N#CCCCNC(=O)N[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000357934074 134186194 /nfs/dbraw/zinc/18/61/94/134186194.db2.gz KNENRZLDYWLYKF-SECBINFHSA-N 1 2 247.302 0.870 20 30 BCEDLO Cn1c[nH+]cc1CN1CCN(C2CC2)[C@@H](C#N)C1 ZINC000360367183 134200323 /nfs/dbraw/zinc/20/03/23/134200323.db2.gz QIMDGTDHYXDJTP-LBPRGKRZSA-N 1 2 245.330 0.592 20 30 BCEDLO C=CCOC[C@@H]([NH2+]C1CCOCC1)C(=O)OC ZINC000361110864 134203701 /nfs/dbraw/zinc/20/37/01/134203701.db2.gz RHSXXSJUXOCDCY-LLVKDONJSA-N 1 2 243.303 0.499 20 30 BCEDLO COC(=O)CN(CC#N)Cc1cc(OC)cc[nH+]1 ZINC000362356108 134209891 /nfs/dbraw/zinc/20/98/91/134209891.db2.gz JRAFAGUHOCGSEM-UHFFFAOYSA-N 1 2 249.270 0.589 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@@H+]1CCO[C@H](C2CC2)C1 ZINC000362560249 134211931 /nfs/dbraw/zinc/21/19/31/134211931.db2.gz NBPNJOBBKJAUKC-JQWIXIFHSA-N 1 2 238.331 0.788 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@H+]1CCO[C@H](C2CC2)C1 ZINC000362560249 134211932 /nfs/dbraw/zinc/21/19/32/134211932.db2.gz NBPNJOBBKJAUKC-JQWIXIFHSA-N 1 2 238.331 0.788 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@@H+]1CCc2ncccc2C1 ZINC000367855977 134216372 /nfs/dbraw/zinc/21/63/72/134216372.db2.gz AQFXTFLDUVOVBU-LLVKDONJSA-N 1 2 243.310 0.578 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@H+]1CCc2ncccc2C1 ZINC000367855977 134216373 /nfs/dbraw/zinc/21/63/73/134216373.db2.gz AQFXTFLDUVOVBU-LLVKDONJSA-N 1 2 243.310 0.578 20 30 BCEDLO C=CC[N@H+]1CC[C@H](OC)C[C@@H]1C(=O)OC ZINC000370230566 134225192 /nfs/dbraw/zinc/22/51/92/134225192.db2.gz MMOZWLJMOMCATF-VHSXEESVSA-N 1 2 213.277 0.825 20 30 BCEDLO C=CC[N@@H+]1CC[C@H](OC)C[C@@H]1C(=O)OC ZINC000370230566 134225193 /nfs/dbraw/zinc/22/51/93/134225193.db2.gz MMOZWLJMOMCATF-VHSXEESVSA-N 1 2 213.277 0.825 20 30 BCEDLO C=CCC[C@H](O)CN1CC[NH+](CCOC)CC1 ZINC000121523880 134234795 /nfs/dbraw/zinc/23/47/95/134234795.db2.gz XOGSWVDBMPTBIE-ZDUSSCGKSA-N 1 2 242.363 0.578 20 30 BCEDLO C=CCNC(=O)CN1CCC[C@@H]1c1[nH]cc[nH+]1 ZINC000375004322 134238377 /nfs/dbraw/zinc/23/83/77/134238377.db2.gz MMGGSYNRQOUNTO-SNVBAGLBSA-N 1 2 234.303 0.849 20 30 BCEDLO C#CCNC(=O)N1CCC[C@H](c2[nH+]ccn2C)C1 ZINC000376423993 134242077 /nfs/dbraw/zinc/24/20/77/134242077.db2.gz DREQWBWAXYMUEH-NSHDSACASA-N 1 2 246.314 0.942 20 30 BCEDLO C#CCOCCC(=O)N[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000378316039 134245852 /nfs/dbraw/zinc/24/58/52/134245852.db2.gz PORNFPJHWXTBQB-JTQLQIEISA-N 1 2 247.298 0.423 20 30 BCEDLO C#CCOCCC(=O)N[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000378316039 134245853 /nfs/dbraw/zinc/24/58/53/134245853.db2.gz PORNFPJHWXTBQB-JTQLQIEISA-N 1 2 247.298 0.423 20 30 BCEDLO CC#CC[NH+]1CCN(c2cc(OC)ncn2)CC1 ZINC000184089807 134357936 /nfs/dbraw/zinc/35/79/36/134357936.db2.gz FTTUTXFOPLNXME-UHFFFAOYSA-N 1 2 246.314 0.631 20 30 BCEDLO CC#CCC[N@H+]1CCC[C@H](O)[C@H]1C(=O)OC ZINC000249399671 134837401 /nfs/dbraw/zinc/83/74/01/134837401.db2.gz SJSWDVKQIRXFJA-QWRGUYRKSA-N 1 2 225.288 0.398 20 30 BCEDLO CC#CCC[N@@H+]1CCC[C@H](O)[C@H]1C(=O)OC ZINC000249399671 134837403 /nfs/dbraw/zinc/83/74/03/134837403.db2.gz SJSWDVKQIRXFJA-QWRGUYRKSA-N 1 2 225.288 0.398 20 30 BCEDLO C[C@@H](C#N)CN(C)CC[N@@H+]1CCOC[C@@H]1C ZINC000337122847 135000291 /nfs/dbraw/zinc/00/02/91/135000291.db2.gz BTRSYHDBOGHRHA-RYUDHWBXSA-N 1 2 225.336 0.799 20 30 BCEDLO C[C@@H](C#N)CN(C)CC[N@H+]1CCOC[C@@H]1C ZINC000337122847 135000294 /nfs/dbraw/zinc/00/02/94/135000294.db2.gz BTRSYHDBOGHRHA-RYUDHWBXSA-N 1 2 225.336 0.799 20 30 BCEDLO C[C@@H](C#N)C[N@H+](C)CCN1CCOC[C@@H]1C ZINC000337122847 135000295 /nfs/dbraw/zinc/00/02/95/135000295.db2.gz BTRSYHDBOGHRHA-RYUDHWBXSA-N 1 2 225.336 0.799 20 30 BCEDLO C[C@@H](C#N)C[N@@H+](C)CCN1CCOC[C@@H]1C ZINC000337122847 135000298 /nfs/dbraw/zinc/00/02/98/135000298.db2.gz BTRSYHDBOGHRHA-RYUDHWBXSA-N 1 2 225.336 0.799 20 30 BCEDLO C=CCN1CC[C@@H]([N@H+]2C[C@@H](C)O[C@@H](C)C2)C1=O ZINC000337123737 135000540 /nfs/dbraw/zinc/00/05/40/135000540.db2.gz CDQOPTHDWHICPO-GRYCIOLGSA-N 1 2 238.331 0.883 20 30 BCEDLO C=CCN1CC[C@@H]([N@@H+]2C[C@@H](C)O[C@@H](C)C2)C1=O ZINC000337123737 135000542 /nfs/dbraw/zinc/00/05/42/135000542.db2.gz CDQOPTHDWHICPO-GRYCIOLGSA-N 1 2 238.331 0.883 20 30 BCEDLO CC#CCC[N@@H+]1C[C@@H](OC)C[C@H]1C(=O)OC ZINC000248388546 135001415 /nfs/dbraw/zinc/00/14/15/135001415.db2.gz FBNCNJPWJXFGMF-QWRGUYRKSA-N 1 2 225.288 0.662 20 30 BCEDLO CC#CCC[N@H+]1C[C@@H](OC)C[C@H]1C(=O)OC ZINC000248388546 135001417 /nfs/dbraw/zinc/00/14/17/135001417.db2.gz FBNCNJPWJXFGMF-QWRGUYRKSA-N 1 2 225.288 0.662 20 30 BCEDLO C=CCN1CC[C@@H]([NH+]2CCN(C3CC3)CC2)C1=O ZINC000337134044 135001470 /nfs/dbraw/zinc/00/14/70/135001470.db2.gz LLXICFTWUHRVCF-CYBMUJFWSA-N 1 2 249.358 0.553 20 30 BCEDLO CCC[N@H+](CC1(C#N)CC1)[C@H]1CC(=O)N(C)C1=O ZINC000338334857 135033433 /nfs/dbraw/zinc/03/34/33/135033433.db2.gz YDEWGUBNLSIWRQ-JTQLQIEISA-N 1 2 249.314 0.759 20 30 BCEDLO CCC[N@@H+](CC1(C#N)CC1)[C@H]1CC(=O)N(C)C1=O ZINC000338334857 135033435 /nfs/dbraw/zinc/03/34/35/135033435.db2.gz YDEWGUBNLSIWRQ-JTQLQIEISA-N 1 2 249.314 0.759 20 30 BCEDLO C[C@@H]1[C@@H](C)[S@](=O)CC[N@@H+]1CCOCCC#N ZINC000339002915 135051340 /nfs/dbraw/zinc/05/13/40/135051340.db2.gz JUGMLTMICCSCEW-GLKRBJQHSA-N 1 2 244.360 0.758 20 30 BCEDLO C[C@@H]1[C@@H](C)[S@](=O)CC[N@H+]1CCOCCC#N ZINC000339002915 135051343 /nfs/dbraw/zinc/05/13/43/135051343.db2.gz JUGMLTMICCSCEW-GLKRBJQHSA-N 1 2 244.360 0.758 20 30 BCEDLO CC[N@H+](CCOCCC#N)Cc1cn(C)nn1 ZINC000339080810 135057403 /nfs/dbraw/zinc/05/74/03/135057403.db2.gz FLLJFOXPTDPIPY-UHFFFAOYSA-N 1 2 237.307 0.567 20 30 BCEDLO CC[N@@H+](CCOCCC#N)Cc1cn(C)nn1 ZINC000339080810 135057405 /nfs/dbraw/zinc/05/74/05/135057405.db2.gz FLLJFOXPTDPIPY-UHFFFAOYSA-N 1 2 237.307 0.567 20 30 BCEDLO C[C@@H]1C(=O)N(C)CC[N@H+]1CCOCCC#N ZINC000339098771 135060046 /nfs/dbraw/zinc/06/00/46/135060046.db2.gz HCIHGASEWBNNKQ-SNVBAGLBSA-N 1 2 225.292 0.079 20 30 BCEDLO C[C@@H]1C(=O)N(C)CC[N@@H+]1CCOCCC#N ZINC000339098771 135060048 /nfs/dbraw/zinc/06/00/48/135060048.db2.gz HCIHGASEWBNNKQ-SNVBAGLBSA-N 1 2 225.292 0.079 20 30 BCEDLO C=CC[C@H](CO)NC(=O)CCc1c[nH+]cn1C ZINC000339162488 135062394 /nfs/dbraw/zinc/06/23/94/135062394.db2.gz FYFKYZUYSPABKJ-SNVBAGLBSA-N 1 2 237.303 0.406 20 30 BCEDLO C=CCOCC[N@@H+]1CCOC[C@@]12CCOC2 ZINC000339158352 135062854 /nfs/dbraw/zinc/06/28/54/135062854.db2.gz JHDCNOBCOJWBDR-LBPRGKRZSA-N 1 2 227.304 0.680 20 30 BCEDLO C=CCOCC[N@H+]1CCOC[C@@]12CCOC2 ZINC000339158352 135062856 /nfs/dbraw/zinc/06/28/56/135062856.db2.gz JHDCNOBCOJWBDR-LBPRGKRZSA-N 1 2 227.304 0.680 20 30 BCEDLO CN1CC[N@@H+]([C@@H]2CC[C@H](C#N)C2)CC1=O ZINC000260973126 135149431 /nfs/dbraw/zinc/14/94/31/135149431.db2.gz PWLWXGPFQAAPEP-VHSXEESVSA-N 1 2 207.277 0.453 20 30 BCEDLO CN1CC[N@H+]([C@@H]2CC[C@H](C#N)C2)CC1=O ZINC000260973126 135149432 /nfs/dbraw/zinc/14/94/32/135149432.db2.gz PWLWXGPFQAAPEP-VHSXEESVSA-N 1 2 207.277 0.453 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCO[C@@H]2CCC[C@H]21 ZINC000299123691 135201725 /nfs/dbraw/zinc/20/17/25/135201725.db2.gz VXTNHDVFPBOUBX-GHMZBOCLSA-N 1 2 224.304 0.542 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCO[C@@H]2CCC[C@H]21 ZINC000299123691 135201727 /nfs/dbraw/zinc/20/17/27/135201727.db2.gz VXTNHDVFPBOUBX-GHMZBOCLSA-N 1 2 224.304 0.542 20 30 BCEDLO CC[N@H+](CCC#N)[C@@H](C)C(=O)NC1CC1 ZINC000042454408 135220873 /nfs/dbraw/zinc/22/08/73/135220873.db2.gz MKVHXYXUDULBPP-VIFPVBQESA-N 1 2 209.293 0.889 20 30 BCEDLO CC[N@@H+](CCC#N)[C@@H](C)C(=O)NC1CC1 ZINC000042454408 135220875 /nfs/dbraw/zinc/22/08/75/135220875.db2.gz MKVHXYXUDULBPP-VIFPVBQESA-N 1 2 209.293 0.889 20 30 BCEDLO C[C@@H](CC#N)[N@H+](C)C[C@H](O)CN1CCCC1=O ZINC000303372672 135230919 /nfs/dbraw/zinc/23/09/19/135230919.db2.gz LYIKXIAIXMKYMC-QWRGUYRKSA-N 1 2 239.319 0.204 20 30 BCEDLO C[C@@H](CC#N)[N@@H+](C)C[C@H](O)CN1CCCC1=O ZINC000303372672 135230921 /nfs/dbraw/zinc/23/09/21/135230921.db2.gz LYIKXIAIXMKYMC-QWRGUYRKSA-N 1 2 239.319 0.204 20 30 BCEDLO C=CCCN(C)C(=O)[C@H](C)[NH+]1CCOCC1 ZINC000342022655 135246387 /nfs/dbraw/zinc/24/63/87/135246387.db2.gz TZRLBZRSMHYJHZ-NSHDSACASA-N 1 2 226.320 0.742 20 30 BCEDLO N#Cc1cnn(CC[N@H+]2C[C@H]3CC[C@@H](C2)O3)c1 ZINC000342604615 135302205 /nfs/dbraw/zinc/30/22/05/135302205.db2.gz NGDWQMCYIINVON-TXEJJXNPSA-N 1 2 232.287 0.618 20 30 BCEDLO N#Cc1cnn(CC[N@@H+]2C[C@H]3CC[C@@H](C2)O3)c1 ZINC000342604615 135302206 /nfs/dbraw/zinc/30/22/06/135302206.db2.gz NGDWQMCYIINVON-TXEJJXNPSA-N 1 2 232.287 0.618 20 30 BCEDLO CN(C)c1[nH+]cccc1NC(=O)CC#N ZINC000274615430 135367223 /nfs/dbraw/zinc/36/72/23/135367223.db2.gz IYPDMZYZEOIQPT-UHFFFAOYSA-N 1 2 204.233 1.000 20 30 BCEDLO C=CCNC(=O)C[NH2+][C@@H](C)c1cc(C)on1 ZINC000281924250 135370948 /nfs/dbraw/zinc/37/09/48/135370948.db2.gz APOGFVCHJUXFJX-VIFPVBQESA-N 1 2 223.276 0.936 20 30 BCEDLO C=C[C@@H](CO)Nc1[nH+]cnc2c1cnn2C ZINC000291227816 135375502 /nfs/dbraw/zinc/37/55/02/135375502.db2.gz WLCGAHNGVZJWNQ-ZETCQYMHSA-N 1 2 219.248 0.322 20 30 BCEDLO Cn1cc[nH+]c1CNC(=O)c1ccc(C#N)[nH]1 ZINC000334385411 135381995 /nfs/dbraw/zinc/38/19/95/135381995.db2.gz MYDFOQYPWHDIPL-UHFFFAOYSA-N 1 2 229.243 0.550 20 30 BCEDLO CCN(CC#N)C(=O)CCn1cc[nH+]c1 ZINC000308816266 135428297 /nfs/dbraw/zinc/42/82/97/135428297.db2.gz IMWSDQRYMFXMDR-UHFFFAOYSA-N 1 2 206.249 0.645 20 30 BCEDLO N#C[C@@H]1CN(C([O-])=[NH+]CCn2cc[nH+]c2)CCO1 ZINC000330642646 135481197 /nfs/dbraw/zinc/48/11/97/135481197.db2.gz FCXCDPLJTXWAOJ-SNVBAGLBSA-N 1 2 249.274 0.021 20 30 BCEDLO N#CCCCS(=O)(=O)NCCn1cc[nH+]c1 ZINC000348141378 136039171 /nfs/dbraw/zinc/03/91/71/136039171.db2.gz GZHHUZABSDUCJH-UHFFFAOYSA-N 1 2 242.304 0.106 20 30 BCEDLO C[C@@H](C#N)CNC(=O)[C@@H]1CCc2c[nH+]cn2C1 ZINC000335547345 136096920 /nfs/dbraw/zinc/09/69/20/136096920.db2.gz FBUXPVFMOLMWRH-VHSXEESVSA-N 1 2 232.287 0.721 20 30 BCEDLO CC1(C#N)CN(C(=O)[C@@H]2CCc3c[nH+]cn3C2)C1 ZINC000335564981 136107392 /nfs/dbraw/zinc/10/73/92/136107392.db2.gz LOBYVRQLGJIAGG-SNVBAGLBSA-N 1 2 244.298 0.818 20 30 BCEDLO C[C@@H](CC(=O)N1CC(C#N)C1)n1cc[nH+]c1 ZINC000593728111 397961189 /nfs/dbraw/zinc/96/11/89/397961189.db2.gz NERLFBPCSYIVII-VIFPVBQESA-N 1 2 218.260 0.816 20 30 BCEDLO C#CCN(CC#CC)C(=O)CCn1cc[nH+]c1 ZINC000491307420 398038602 /nfs/dbraw/zinc/03/86/02/398038602.db2.gz QHSPGPUTXSJMLU-UHFFFAOYSA-N 1 2 229.283 0.758 20 30 BCEDLO N#Cc1ccc(C(=O)NCc2[nH]cc[nH+]2)cc1O ZINC000442650162 398080297 /nfs/dbraw/zinc/08/02/97/398080297.db2.gz OLVMFQDZNJNNLM-UHFFFAOYSA-N 1 2 242.238 0.917 20 30 BCEDLO C#CC[N@@H+](C)C[C@H](C)CS(C)(=O)=O ZINC000192235906 398107486 /nfs/dbraw/zinc/10/74/86/398107486.db2.gz PFFQQNAWBYVROQ-VIFPVBQESA-N 1 2 203.307 0.232 20 30 BCEDLO C#CC[N@H+](C)C[C@H](C)CS(C)(=O)=O ZINC000192235906 398107487 /nfs/dbraw/zinc/10/74/87/398107487.db2.gz PFFQQNAWBYVROQ-VIFPVBQESA-N 1 2 203.307 0.232 20 30 BCEDLO CC(C)[C@H](C#N)N1CC[NH+]([C@@H](C)C(N)=O)CC1 ZINC000609485105 398111602 /nfs/dbraw/zinc/11/16/02/398111602.db2.gz JFHQUQNDHZUWOR-QWRGUYRKSA-N 1 2 238.335 0.026 20 30 BCEDLO C=CC[C@@H](CO)NC(=O)CCCn1cc[nH+]c1 ZINC000680463070 487599818 /nfs/dbraw/zinc/59/98/18/487599818.db2.gz DNJVJPVYDNVUOL-NSHDSACASA-N 1 2 237.303 0.717 20 30 BCEDLO C#CCCC[NH2+][C@@](C)(COC)C(=O)OC ZINC000273389431 166132537 /nfs/dbraw/zinc/13/25/37/166132537.db2.gz ZWOKDTMWUGQTSU-NSHDSACASA-N 1 2 213.277 0.568 20 30 BCEDLO C#CCCC[NH2+][C@]1(C(=O)OC)CCOC1 ZINC000271091226 166133105 /nfs/dbraw/zinc/13/31/05/166133105.db2.gz HPBITJXMJMIINE-LLVKDONJSA-N 1 2 211.261 0.322 20 30 BCEDLO C#CCNC(=O)N1CCC[C@H]1Cn1cc[nH+]c1 ZINC000175600991 166175923 /nfs/dbraw/zinc/17/59/23/166175923.db2.gz JGTGGXBYOTWMRA-NSHDSACASA-N 1 2 232.287 0.690 20 30 BCEDLO C#CCNC(=O)N1CC[NH+](Cc2ccco2)CC1 ZINC000276714799 166175970 /nfs/dbraw/zinc/17/59/70/166175970.db2.gz RPJVUSXYNKFNMZ-UHFFFAOYSA-N 1 2 247.298 0.740 20 30 BCEDLO C#C[C@@H](C)NC(=O)N[C@@H](C)Cn1cc[nH+]c1 ZINC000274866786 166208837 /nfs/dbraw/zinc/20/88/37/166208837.db2.gz YMWYEEHZFULATO-ZJUUUORDSA-N 1 2 220.276 0.593 20 30 BCEDLO C=CCC[N@H+]1CCN(c2cnn(C)c2)C(=O)C1 ZINC000267418310 166264401 /nfs/dbraw/zinc/26/44/01/166264401.db2.gz VSQUBRUPDFPCAB-UHFFFAOYSA-N 1 2 234.303 0.645 20 30 BCEDLO C=CCC[N@@H+]1CCN(c2cnn(C)c2)C(=O)C1 ZINC000267418310 166264403 /nfs/dbraw/zinc/26/44/03/166264403.db2.gz VSQUBRUPDFPCAB-UHFFFAOYSA-N 1 2 234.303 0.645 20 30 BCEDLO C=CCC[C@H](O)C[N@H+]1CCn2cnnc2[C@H]1C ZINC000276720482 166304559 /nfs/dbraw/zinc/30/45/59/166304559.db2.gz AMSUFVLVJVWIFJ-MNOVXSKESA-N 1 2 236.319 0.982 20 30 BCEDLO C=CC[NH+](CC=C)[C@@H]1CCS(=O)(=O)C1 ZINC000171749103 166338316 /nfs/dbraw/zinc/33/83/16/166338316.db2.gz HPWFULZSHIXFDH-SNVBAGLBSA-N 1 2 215.318 0.848 20 30 BCEDLO C=CCNC(=O)C[N@@H+](CCO)Cc1cccnc1 ZINC000267902248 166365588 /nfs/dbraw/zinc/36/55/88/166365588.db2.gz GQNQBRRAJFRCDD-UHFFFAOYSA-N 1 2 249.314 0.178 20 30 BCEDLO C=CCNC(=O)C[N@H+](CCO)Cc1cccnc1 ZINC000267902248 166365591 /nfs/dbraw/zinc/36/55/91/166365591.db2.gz GQNQBRRAJFRCDD-UHFFFAOYSA-N 1 2 249.314 0.178 20 30 BCEDLO C=CCNC(=O)NCC1([NH+]2CCOCC2)CC1 ZINC000278357542 166376655 /nfs/dbraw/zinc/37/66/55/166376655.db2.gz LJDPWHFLGVYAAW-UHFFFAOYSA-N 1 2 239.319 0.336 20 30 BCEDLO C=CC[C@@H]1CCC[N@@H+](Cc2nnn(C)n2)C1 ZINC000661387414 410605209 /nfs/dbraw/zinc/60/52/09/410605209.db2.gz YMVHETULPJJFQZ-SNVBAGLBSA-N 1 2 221.308 0.998 20 30 BCEDLO C=CC[C@@H]1CCC[N@H+](Cc2nnn(C)n2)C1 ZINC000661387414 410605213 /nfs/dbraw/zinc/60/52/13/410605213.db2.gz YMVHETULPJJFQZ-SNVBAGLBSA-N 1 2 221.308 0.998 20 30 BCEDLO CCn1ccnc1C[N@@H+]1CC[C@](O)(CC#N)C1 ZINC000592152585 411132366 /nfs/dbraw/zinc/13/23/66/411132366.db2.gz YGRWOODVPFDPHN-GFCCVEGCSA-N 1 2 234.303 0.753 20 30 BCEDLO CCn1ccnc1C[N@H+]1CC[C@](O)(CC#N)C1 ZINC000592152585 411132367 /nfs/dbraw/zinc/13/23/67/411132367.db2.gz YGRWOODVPFDPHN-GFCCVEGCSA-N 1 2 234.303 0.753 20 30 BCEDLO CCn1cc[nH+]c1CN1CC[C@](O)(CC#N)C1 ZINC000592152585 411132368 /nfs/dbraw/zinc/13/23/68/411132368.db2.gz YGRWOODVPFDPHN-GFCCVEGCSA-N 1 2 234.303 0.753 20 30 BCEDLO C=C(C)[C@H](CO)[N@@H+]1CCn2nncc2C1 ZINC000653793595 411180260 /nfs/dbraw/zinc/18/02/60/411180260.db2.gz VSLAXFJCISGJNK-JTQLQIEISA-N 1 2 208.265 0.031 20 30 BCEDLO C=C(C)[C@H](CO)[N@H+]1CCn2nncc2C1 ZINC000653793595 411180263 /nfs/dbraw/zinc/18/02/63/411180263.db2.gz VSLAXFJCISGJNK-JTQLQIEISA-N 1 2 208.265 0.031 20 30 BCEDLO C#CC[NH+](CC#C)CC(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000267703180 411230291 /nfs/dbraw/zinc/23/02/91/411230291.db2.gz UTLJBKFSEDUQIL-STQMWFEESA-N 1 2 248.326 0.191 20 30 BCEDLO CC#CC[NH2+]Cc1cn(Cc2cnns2)nn1 ZINC000656461663 411270951 /nfs/dbraw/zinc/27/09/51/411270951.db2.gz LJGHMUFLUANJQO-UHFFFAOYSA-N 1 2 248.315 0.291 20 30 BCEDLO C=CCCn1cc(C[NH2+]CC#CC)nn1 ZINC000656452661 411275210 /nfs/dbraw/zinc/27/52/10/411275210.db2.gz MPJLYMVBQCUYDN-UHFFFAOYSA-N 1 2 204.277 0.967 20 30 BCEDLO C=C(CC)Cn1cc([C@H]2COCC[NH2+]2)nn1 ZINC000656453791 411275950 /nfs/dbraw/zinc/27/59/50/411275950.db2.gz WSGKXCYRCHDVGS-LLVKDONJSA-N 1 2 222.292 0.905 20 30 BCEDLO C=CCCn1cc(CC[NH+]2CCOCC2)nn1 ZINC000656453511 411276295 /nfs/dbraw/zinc/27/62/95/411276295.db2.gz XPFQIHGQTRMEKS-UHFFFAOYSA-N 1 2 236.319 0.729 20 30 BCEDLO C=CCC[C@@H](O)C[N@@H+](C)Cc1cn(C)nn1 ZINC000661746938 411303592 /nfs/dbraw/zinc/30/35/92/411303592.db2.gz LDFORWOBSKMWMG-LLVKDONJSA-N 1 2 224.308 0.574 20 30 BCEDLO C=CCC[C@@H](O)C[N@H+](C)Cc1cn(C)nn1 ZINC000661746938 411303595 /nfs/dbraw/zinc/30/35/95/411303595.db2.gz LDFORWOBSKMWMG-LLVKDONJSA-N 1 2 224.308 0.574 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1nnc(C)n1CCC ZINC000662168529 411372367 /nfs/dbraw/zinc/37/23/67/411372367.db2.gz KDWFVUZPQLLKLL-SNVBAGLBSA-N 1 2 224.308 0.633 20 30 BCEDLO C=CCCN1C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C1=O ZINC000656829396 411379696 /nfs/dbraw/zinc/37/96/96/411379696.db2.gz JOEJPYGPWWCPGZ-VIFPVBQESA-N 1 2 234.259 0.449 20 30 BCEDLO C=CCCN1C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C1=O ZINC000656829396 411379699 /nfs/dbraw/zinc/37/96/99/411379699.db2.gz JOEJPYGPWWCPGZ-VIFPVBQESA-N 1 2 234.259 0.449 20 30 BCEDLO C=CCNC(=O)C[NH2+]Cc1nccn1C(C)C ZINC000657427332 411503525 /nfs/dbraw/zinc/50/35/25/411503525.db2.gz ATYDWXYJHQUEGY-UHFFFAOYSA-N 1 2 236.319 0.856 20 30 BCEDLO C=CCNC(=O)C[NH2+]Cc1nc(C)c[nH]1 ZINC000657428197 411504110 /nfs/dbraw/zinc/50/41/10/411504110.db2.gz JNRMSLKTKVEBPM-UHFFFAOYSA-N 1 2 208.265 0.110 20 30 BCEDLO C=CC[N@@H+](C)Cc1coc(S(N)(=O)=O)c1 ZINC000660327257 411569370 /nfs/dbraw/zinc/56/93/70/411569370.db2.gz BFRPRKDLCARDRR-UHFFFAOYSA-N 1 2 230.289 0.545 20 30 BCEDLO C=CC[N@H+](C)Cc1coc(S(N)(=O)=O)c1 ZINC000660327257 411569372 /nfs/dbraw/zinc/56/93/72/411569372.db2.gz BFRPRKDLCARDRR-UHFFFAOYSA-N 1 2 230.289 0.545 20 30 BCEDLO CC[C@@H](CC#N)[NH2+]CC(=O)Nc1ccon1 ZINC000594011804 411726086 /nfs/dbraw/zinc/72/60/86/411726086.db2.gz UWSIKKGLXJQYGN-QMMMGPOBSA-N 1 2 222.248 0.895 20 30 BCEDLO C[C@@H](CC#N)[NH2+]CC(=O)Nc1ccon1 ZINC000602861592 411813579 /nfs/dbraw/zinc/81/35/79/411813579.db2.gz GFYZXWAVRRWGNP-ZETCQYMHSA-N 1 2 208.221 0.505 20 30 BCEDLO C#C[C@@H]1COCCN1Cc1cc[nH+]c(N)c1 ZINC000491677236 411848258 /nfs/dbraw/zinc/84/82/58/411848258.db2.gz QFGQPPJBNYWFCW-LLVKDONJSA-N 1 2 217.272 0.498 20 30 BCEDLO C#CC[N@@H+](CC)[C@H](C)c1nc(N)nc(N(C)C)n1 ZINC000490853589 411848568 /nfs/dbraw/zinc/84/85/68/411848568.db2.gz UAEHOBOPRUXTAD-SECBINFHSA-N 1 2 248.334 0.536 20 30 BCEDLO C#CC[N@H+](CC)[C@H](C)c1nc(N)nc(N(C)C)n1 ZINC000490853589 411848572 /nfs/dbraw/zinc/84/85/72/411848572.db2.gz UAEHOBOPRUXTAD-SECBINFHSA-N 1 2 248.334 0.536 20 30 BCEDLO C#CC[N@@H+](CC)[C@@H](C)c1nc(N)nc(N(C)C)n1 ZINC000490853598 411849461 /nfs/dbraw/zinc/84/94/61/411849461.db2.gz UAEHOBOPRUXTAD-VIFPVBQESA-N 1 2 248.334 0.536 20 30 BCEDLO C#CC[N@H+](CC)[C@@H](C)c1nc(N)nc(N(C)C)n1 ZINC000490853598 411849465 /nfs/dbraw/zinc/84/94/65/411849465.db2.gz UAEHOBOPRUXTAD-VIFPVBQESA-N 1 2 248.334 0.536 20 30 BCEDLO Cc1nc(N)c(CNC(=O)[C@]2(C#N)C[C@H]2C)c[nH+]1 ZINC000592799621 411911966 /nfs/dbraw/zinc/91/19/66/411911966.db2.gz SHBQIRBJASXKIO-KRTXAFLBSA-N 1 2 245.286 0.533 20 30 BCEDLO CC[C@@H](C#N)C(=O)NCc1c[nH+]c(C)nc1N ZINC000593700443 411875300 /nfs/dbraw/zinc/87/53/00/411875300.db2.gz ORFRQUMLKRLKHB-QMMMGPOBSA-N 1 2 233.275 0.533 20 30 BCEDLO Cc1nc(N)c(CNC(=O)[C@H](C)CC#N)c[nH+]1 ZINC000597641360 411978782 /nfs/dbraw/zinc/97/87/82/411978782.db2.gz AITNEQDUXFZTTP-SSDOTTSWSA-N 1 2 233.275 0.533 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@@H+]1CCc2nccnc2C1 ZINC000662124776 411994210 /nfs/dbraw/zinc/99/42/10/411994210.db2.gz PACLJCZDYNOTAD-JTQLQIEISA-N 1 2 246.314 0.525 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@H+]1CCc2nccnc2C1 ZINC000662124776 411994213 /nfs/dbraw/zinc/99/42/13/411994213.db2.gz PACLJCZDYNOTAD-JTQLQIEISA-N 1 2 246.314 0.525 20 30 BCEDLO CC[C@H](C#N)C(=O)NCc1[nH+]ccn1C ZINC000070855032 171217827 /nfs/dbraw/zinc/21/78/27/171217827.db2.gz KMERGFOOPBCRRT-MRVPVSSYSA-N 1 2 206.249 0.586 20 30 BCEDLO C=CC[C@@H](CO)CNc1nc[nH+]c(N)c1Cl ZINC000336687002 412138563 /nfs/dbraw/zinc/13/85/63/412138563.db2.gz UWSKMPUHZVCIJT-SSDOTTSWSA-N 1 2 242.710 1.309 20 30 BCEDLO C=CC[C@@H](CO)CNc1[nH+]cnc(N)c1Cl ZINC000336687002 412138568 /nfs/dbraw/zinc/13/85/68/412138568.db2.gz UWSKMPUHZVCIJT-SSDOTTSWSA-N 1 2 242.710 1.309 20 30 BCEDLO C=CCn1cc(CNc2cc(C)[nH+]cn2)nn1 ZINC000425264598 412142276 /nfs/dbraw/zinc/14/22/76/412142276.db2.gz PVWPKBALQBYOJX-UHFFFAOYSA-N 1 2 230.275 1.175 20 30 BCEDLO C=CCNC(=O)CNc1[nH+]c(C)nc2[nH]ccc21 ZINC000346202523 412127277 /nfs/dbraw/zinc/12/72/77/412127277.db2.gz IHWDTCUATRXJSS-UHFFFAOYSA-N 1 2 245.286 0.980 20 30 BCEDLO Cc1[nH]nc(NC(=O)[C@@H]2CCC[N@H+]2C)c1C#N ZINC000588718209 412282532 /nfs/dbraw/zinc/28/25/32/412282532.db2.gz ZROQEDJPZMFPDG-VIFPVBQESA-N 1 2 233.275 0.623 20 30 BCEDLO Cc1[nH]nc(NC(=O)[C@@H]2CCC[N@@H+]2C)c1C#N ZINC000588718209 412282535 /nfs/dbraw/zinc/28/25/35/412282535.db2.gz ZROQEDJPZMFPDG-VIFPVBQESA-N 1 2 233.275 0.623 20 30 BCEDLO N#CC[C@@H]1CCC[N@@H+](CC(=O)Nc2ccon2)C1 ZINC000595609788 412242348 /nfs/dbraw/zinc/24/23/48/412242348.db2.gz PBNCMWWUIKMTQX-JTQLQIEISA-N 1 2 248.286 1.239 20 30 BCEDLO N#CC[C@@H]1CCC[N@H+](CC(=O)Nc2ccon2)C1 ZINC000595609788 412242354 /nfs/dbraw/zinc/24/23/54/412242354.db2.gz PBNCMWWUIKMTQX-JTQLQIEISA-N 1 2 248.286 1.239 20 30 BCEDLO C=C[C@H](O)C(=O)N1CC(C)(C)[C@H]1c1[nH+]ccn1C ZINC000663166055 412389751 /nfs/dbraw/zinc/38/97/51/412389751.db2.gz KTFZIVDGDIZNAK-VHSXEESVSA-N 1 2 249.314 0.877 20 30 BCEDLO CN1CC[N@H+](C)[C@@H](CNc2cnc(C#N)cn2)C1 ZINC000227052103 173075848 /nfs/dbraw/zinc/07/58/48/173075848.db2.gz WAKMZVBFKXNRQT-NSHDSACASA-N 1 2 246.318 0.006 20 30 BCEDLO CN1CC[N@@H+](C)[C@@H](CNc2cnc(C#N)cn2)C1 ZINC000227052103 173075850 /nfs/dbraw/zinc/07/58/50/173075850.db2.gz WAKMZVBFKXNRQT-NSHDSACASA-N 1 2 246.318 0.006 20 30 BCEDLO C[N@@H+]1CCO[C@@H](CNc2cccc(C#N)n2)C1 ZINC000080118777 173102231 /nfs/dbraw/zinc/10/22/31/173102231.db2.gz IXZVQTYJQRHEII-NSHDSACASA-N 1 2 232.287 0.696 20 30 BCEDLO C[N@H+]1CCO[C@@H](CNc2cccc(C#N)n2)C1 ZINC000080118777 173102233 /nfs/dbraw/zinc/10/22/33/173102233.db2.gz IXZVQTYJQRHEII-NSHDSACASA-N 1 2 232.287 0.696 20 30 BCEDLO CN1CC[C@H]([N@H+](C)C[C@H](C#N)CCC#N)C1=O ZINC000352668730 173148807 /nfs/dbraw/zinc/14/88/07/173148807.db2.gz UPUGXFDOZNOJIF-QWRGUYRKSA-N 1 2 234.303 0.592 20 30 BCEDLO CN1CC[C@H]([N@@H+](C)C[C@H](C#N)CCC#N)C1=O ZINC000352668730 173148808 /nfs/dbraw/zinc/14/88/08/173148808.db2.gz UPUGXFDOZNOJIF-QWRGUYRKSA-N 1 2 234.303 0.592 20 30 BCEDLO N#C[C@H](NC(=O)C=Cc1c[nH]c[nH+]1)C1CC1 ZINC000492769328 226048988 /nfs/dbraw/zinc/04/89/88/226048988.db2.gz PQHVQGRMXIJKHU-XOULXFPDSA-N 1 2 216.244 0.841 20 30 BCEDLO N#C[C@H]1CSCCN1C(=O)/C=C\c1[nH]cc[nH+]1 ZINC000493436227 226217356 /nfs/dbraw/zinc/21/73/56/226217356.db2.gz STTDTUORUPDAGL-IYABHPQVSA-N 1 2 248.311 0.890 20 30 BCEDLO COCCN(CC#N)C(=O)/C=C/c1[nH]cc[nH+]1 ZINC000493486554 226229544 /nfs/dbraw/zinc/22/95/44/226229544.db2.gz LNFKYKMFRWSSKQ-NSCUHMNNSA-N 1 2 234.259 0.421 20 30 BCEDLO N#C[C@H](NC(=O)/C=C/c1[nH]cc[nH+]1)C1CC1 ZINC000493502146 226234104 /nfs/dbraw/zinc/23/41/04/226234104.db2.gz XJEQRQWMZWJMGV-NWALNABHSA-N 1 2 216.244 0.841 20 30 BCEDLO COCC#CC[N@@H+]1CCOC[C@H]1C[C@@H](C)O ZINC000680987987 487686984 /nfs/dbraw/zinc/68/69/84/487686984.db2.gz HBKMTJJMQJAMBA-VXGBXAGGSA-N 1 2 227.304 0.108 20 30 BCEDLO COCC#CC[N@H+]1CCOC[C@H]1C[C@@H](C)O ZINC000680987987 487686987 /nfs/dbraw/zinc/68/69/87/487686987.db2.gz HBKMTJJMQJAMBA-VXGBXAGGSA-N 1 2 227.304 0.108 20 30 BCEDLO COCC#CC[N@@H+]1CCO[C@@]2(CCCOC2)C1 ZINC000671696576 487695444 /nfs/dbraw/zinc/69/54/44/487695444.db2.gz PSLXGSQRYONTIA-ZDUSSCGKSA-N 1 2 239.315 0.518 20 30 BCEDLO COCC#CC[N@H+]1CCO[C@@]2(CCCOC2)C1 ZINC000671696576 487695450 /nfs/dbraw/zinc/69/54/50/487695450.db2.gz PSLXGSQRYONTIA-ZDUSSCGKSA-N 1 2 239.315 0.518 20 30 BCEDLO C=C(C)[C@@H](CO)[N@H+]1CC(=O)N(C)[C@@H](C)C1 ZINC000669700438 487696544 /nfs/dbraw/zinc/69/65/44/487696544.db2.gz HFWQWGVHWNUTBE-VHSXEESVSA-N 1 2 212.293 0.086 20 30 BCEDLO C=C(C)[C@@H](CO)[N@@H+]1CC(=O)N(C)[C@@H](C)C1 ZINC000669700438 487696548 /nfs/dbraw/zinc/69/65/48/487696548.db2.gz HFWQWGVHWNUTBE-VHSXEESVSA-N 1 2 212.293 0.086 20 30 BCEDLO CCn1ncc(CNc2cc(C)[nH+]cc2C#N)n1 ZINC000528071895 267262273 /nfs/dbraw/zinc/26/22/73/267262273.db2.gz LVTYZANZRAISSN-UHFFFAOYSA-N 1 2 242.286 0.907 20 30 BCEDLO C=CCCOCC(=O)NCCc1c[nH+]cn1C ZINC000681344709 487780794 /nfs/dbraw/zinc/78/07/94/487780794.db2.gz VAZWFULFVOMNIT-UHFFFAOYSA-N 1 2 237.303 0.672 20 30 BCEDLO C=CCCOCC(=O)N[C@H]1CCn2cc[nH+]c2C1 ZINC000681746192 487851346 /nfs/dbraw/zinc/85/13/46/487851346.db2.gz KADKOBSCNXHIQG-NSHDSACASA-N 1 2 249.314 0.907 20 30 BCEDLO O=C(NO)c1ccc(-n2cc[nH+]c2)nc1 ZINC000671995590 487921832 /nfs/dbraw/zinc/92/18/32/487921832.db2.gz KFQIXDKNVVHDEI-UHFFFAOYSA-N 1 2 204.189 0.386 20 30 BCEDLO COCC#CC[N@@H+]1C[C@@H](C)O[C@@H](COC)C1 ZINC000682221219 487929979 /nfs/dbraw/zinc/92/99/79/487929979.db2.gz AOCWQUAMUHCJIQ-VXGBXAGGSA-N 1 2 227.304 0.372 20 30 BCEDLO COCC#CC[N@H+]1C[C@@H](C)O[C@@H](COC)C1 ZINC000682221219 487929984 /nfs/dbraw/zinc/92/99/84/487929984.db2.gz AOCWQUAMUHCJIQ-VXGBXAGGSA-N 1 2 227.304 0.372 20 30 BCEDLO C=C(C)[C@@H](CO)[N@@H+]1CCO[C@@H](C(=O)C2CC2)C1 ZINC000669933917 487938587 /nfs/dbraw/zinc/93/85/87/487938587.db2.gz AZQZAXOZKFMHNL-VXGBXAGGSA-N 1 2 239.315 0.603 20 30 BCEDLO C=C(C)[C@@H](CO)[N@H+]1CCO[C@@H](C(=O)C2CC2)C1 ZINC000669933917 487938592 /nfs/dbraw/zinc/93/85/92/487938592.db2.gz AZQZAXOZKFMHNL-VXGBXAGGSA-N 1 2 239.315 0.603 20 30 BCEDLO C#CC[N@H+](CC1CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000126248754 323003132 /nfs/dbraw/zinc/00/31/32/323003132.db2.gz KIXYZPLDNPNGHA-LLVKDONJSA-N 1 2 227.329 0.519 20 30 BCEDLO C#CC[N@@H+](CC1CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000126248754 323003133 /nfs/dbraw/zinc/00/31/33/323003133.db2.gz KIXYZPLDNPNGHA-LLVKDONJSA-N 1 2 227.329 0.519 20 30 BCEDLO Cc1c[nH]c(C(C)(C)NC(=O)CC#N)[nH+]1 ZINC000565107924 323023479 /nfs/dbraw/zinc/02/34/79/323023479.db2.gz QALPMVPBTONGNN-UHFFFAOYSA-N 1 2 206.249 0.983 20 30 BCEDLO CC#CCCNC(=O)[C@@H]1CCc2c[nH+]cn2C1 ZINC000569813311 323041353 /nfs/dbraw/zinc/04/13/53/323041353.db2.gz DMXBYBZXCRIVSB-LLVKDONJSA-N 1 2 231.299 0.975 20 30 BCEDLO C=C(C)[C@@H](CO)[NH+]1CCN([C@H](CC)CO)CC1 ZINC000677047476 487957382 /nfs/dbraw/zinc/95/73/82/487957382.db2.gz BVODOGFUEFFWRN-CHWSQXEVSA-N 1 2 242.363 0.312 20 30 BCEDLO Cn1cc(NC[C@@H](O)C[N@H+](C)CCC#N)cn1 ZINC000571039632 323104427 /nfs/dbraw/zinc/10/44/27/323104427.db2.gz DVNPVNQOVRJSQP-LLVKDONJSA-N 1 2 237.307 0.038 20 30 BCEDLO Cn1cc(NC[C@@H](O)C[N@@H+](C)CCC#N)cn1 ZINC000571039632 323104428 /nfs/dbraw/zinc/10/44/28/323104428.db2.gz DVNPVNQOVRJSQP-LLVKDONJSA-N 1 2 237.307 0.038 20 30 BCEDLO Cc1cccnc1C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000567995672 323106888 /nfs/dbraw/zinc/10/68/88/323106888.db2.gz ROXVYXMLDQPJNX-ZDUSSCGKSA-N 1 2 246.314 0.964 20 30 BCEDLO CCN(C)C(=O)CC[NH+]1CC(C)(C#N)C1 ZINC000563353491 323120393 /nfs/dbraw/zinc/12/03/93/323120393.db2.gz KIFPHPLZJYTFCM-UHFFFAOYSA-N 1 2 209.293 0.700 20 30 BCEDLO C[C@@H]1[C@H](C(=O)N[C@@](C)(C#N)C[NH+](C)C)C1(F)F ZINC000571527478 323147071 /nfs/dbraw/zinc/14/70/71/323147071.db2.gz XMMJOFNBEFMXJM-MRTMQBJTSA-N 1 2 245.273 0.848 20 30 BCEDLO C#CC[N@@H+](CC)[C@H](C)CS(C)(=O)=O ZINC000112704742 323171742 /nfs/dbraw/zinc/17/17/42/323171742.db2.gz YRODMHSNVPXODK-SECBINFHSA-N 1 2 203.307 0.375 20 30 BCEDLO C#CC[N@H+](CC)[C@H](C)CS(C)(=O)=O ZINC000112704742 323171743 /nfs/dbraw/zinc/17/17/43/323171743.db2.gz YRODMHSNVPXODK-SECBINFHSA-N 1 2 203.307 0.375 20 30 BCEDLO C[C@H]([NH2+]CC(=O)NC1(C#N)CCC1)c1ccon1 ZINC000526135385 323242083 /nfs/dbraw/zinc/24/20/83/323242083.db2.gz SEXCOFHWOJRWPK-VIFPVBQESA-N 1 2 248.286 0.888 20 30 BCEDLO Cn1cc[nH+]c1CNc1cc(C#N)ncn1 ZINC000309289031 323340380 /nfs/dbraw/zinc/34/03/80/323340380.db2.gz JIBQLRZGGLLPPI-UHFFFAOYSA-N 1 2 214.232 0.694 20 30 BCEDLO CCC#C[C@@H](C)[NH+]1CCN(C(C)=O)CC1 ZINC000677047109 487957891 /nfs/dbraw/zinc/95/78/91/487957891.db2.gz SIGJSOBCZPCGTB-LLVKDONJSA-N 1 2 208.305 0.952 20 30 BCEDLO C#CC[NH+](CC#C)CC(=O)NCC(C)C ZINC000076185739 487959067 /nfs/dbraw/zinc/95/90/67/487959067.db2.gz NASQGBGDWLEAIY-UHFFFAOYSA-N 1 2 206.289 0.327 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)NCc1[nH+]ccn1C ZINC000491745404 324159553 /nfs/dbraw/zinc/15/95/53/324159553.db2.gz YNLDMQRPZZMRMB-SECBINFHSA-N 1 2 220.276 0.583 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+]1CCO[C@H](CCC)C1 ZINC000131616153 325170470 /nfs/dbraw/zinc/17/04/70/325170470.db2.gz VKCKZWPHEHRLBY-NWDGAFQWSA-N 1 2 238.331 0.625 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+]1CCO[C@H](CCC)C1 ZINC000131616153 325170475 /nfs/dbraw/zinc/17/04/75/325170475.db2.gz VKCKZWPHEHRLBY-NWDGAFQWSA-N 1 2 238.331 0.625 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)[C@H]1CC1(F)F ZINC000564803977 325810513 /nfs/dbraw/zinc/81/05/13/325810513.db2.gz SFKXLIKQETTYKK-APPZFPTMSA-N 1 2 231.246 0.602 20 30 BCEDLO CC[N@H+](CCC#N)[C@@H]1CCCCNC1=O ZINC000042454480 487969800 /nfs/dbraw/zinc/96/98/00/487969800.db2.gz WAMTXJBVXCQUTN-SNVBAGLBSA-N 1 2 209.293 0.891 20 30 BCEDLO CC[N@@H+](CCC#N)[C@@H]1CCCCNC1=O ZINC000042454480 487969806 /nfs/dbraw/zinc/96/98/06/487969806.db2.gz WAMTXJBVXCQUTN-SNVBAGLBSA-N 1 2 209.293 0.891 20 30 BCEDLO CC[C@H](C)C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000567324342 326160845 /nfs/dbraw/zinc/16/08/45/326160845.db2.gz LKGHHLPNVBTMJA-ONGXEEELSA-N 1 2 211.309 0.993 20 30 BCEDLO C=CCN(CCC#N)C(=O)Cc1c[nH+]cn1C ZINC000567339521 326166341 /nfs/dbraw/zinc/16/63/41/326166341.db2.gz VQRHHMCLNVTKGM-UHFFFAOYSA-N 1 2 232.287 0.891 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)[C@H]1CC1(C)C ZINC000567506657 326207133 /nfs/dbraw/zinc/20/71/33/326207133.db2.gz YGQPYEWVYPQKEN-BXKDBHETSA-N 1 2 223.320 0.993 20 30 BCEDLO C=C(C)CNC(=O)N1C[C@H]2OCC[N@@H+](C)[C@@H]2C1 ZINC000156274300 326225630 /nfs/dbraw/zinc/22/56/30/326225630.db2.gz ZVHAGCVWWVONLL-GHMZBOCLSA-N 1 2 239.319 0.287 20 30 BCEDLO C=C(C)CNC(=O)N1C[C@H]2OCC[N@H+](C)[C@@H]2C1 ZINC000156274300 326225632 /nfs/dbraw/zinc/22/56/32/326225632.db2.gz ZVHAGCVWWVONLL-GHMZBOCLSA-N 1 2 239.319 0.287 20 30 BCEDLO C=C(C)CNC(=O)N1C[C@@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000156274680 326225796 /nfs/dbraw/zinc/22/57/96/326225796.db2.gz ZVHAGCVWWVONLL-QWRGUYRKSA-N 1 2 239.319 0.287 20 30 BCEDLO C=C(C)CNC(=O)N1C[C@@H]2OCC[N@H+](C)[C@H]2C1 ZINC000156274680 326225799 /nfs/dbraw/zinc/22/57/99/326225799.db2.gz ZVHAGCVWWVONLL-QWRGUYRKSA-N 1 2 239.319 0.287 20 30 BCEDLO CC#CCC[N@@H+]1CCN(S(C)(=O)=O)[C@@H](C)C1 ZINC000157971064 326301933 /nfs/dbraw/zinc/30/19/33/326301933.db2.gz ZDCCOEJTIPIKGZ-NSHDSACASA-N 1 2 244.360 0.366 20 30 BCEDLO CC#CCC[N@H+]1CCN(S(C)(=O)=O)[C@@H](C)C1 ZINC000157971064 326301934 /nfs/dbraw/zinc/30/19/34/326301934.db2.gz ZDCCOEJTIPIKGZ-NSHDSACASA-N 1 2 244.360 0.366 20 30 BCEDLO N#CCC[NH2+]C[C@@H]1CCCCS1(=O)=O ZINC000572993676 326423586 /nfs/dbraw/zinc/42/35/86/326423586.db2.gz NMDYWVRMQQAYEQ-VIFPVBQESA-N 1 2 216.306 0.457 20 30 BCEDLO CCC#C[C@H](C)[NH+]1CCN(S(C)(=O)=O)CC1 ZINC000677477901 488047272 /nfs/dbraw/zinc/04/72/72/488047272.db2.gz DCWSGGDDLXMHOV-NSHDSACASA-N 1 2 244.360 0.366 20 30 BCEDLO COCC#CC[N@@H+]1CCNC(=O)[C@H]1C(C)C ZINC000677479369 488048106 /nfs/dbraw/zinc/04/81/06/488048106.db2.gz JSHLQNPTIYGDRR-LLVKDONJSA-N 1 2 224.304 0.093 20 30 BCEDLO COCC#CC[N@H+]1CCNC(=O)[C@H]1C(C)C ZINC000677479369 488048109 /nfs/dbraw/zinc/04/81/09/488048109.db2.gz JSHLQNPTIYGDRR-LLVKDONJSA-N 1 2 224.304 0.093 20 30 BCEDLO C=C[C@H](O)C(=O)NCCc1cn2c([nH+]1)CCCC2 ZINC000666139327 488076893 /nfs/dbraw/zinc/07/68/93/488076893.db2.gz KXRWPBMRDOXUDG-NSHDSACASA-N 1 2 249.314 0.425 20 30 BCEDLO C=C[C@@H](O)C(=O)NCCc1cn2c([nH+]1)CCCC2 ZINC000666139326 488076928 /nfs/dbraw/zinc/07/69/28/488076928.db2.gz KXRWPBMRDOXUDG-LLVKDONJSA-N 1 2 249.314 0.425 20 30 BCEDLO C=C[C@](C)(O)C(=O)N1CCC(n2cc[nH+]c2)CC1 ZINC000667667555 488081303 /nfs/dbraw/zinc/08/13/03/488081303.db2.gz PVBBXIYLDMJOKJ-ZDUSSCGKSA-N 1 2 249.314 0.984 20 30 BCEDLO C=CCN1CC[C@H]([N@H+](C)Cc2cn[nH]c2)C1=O ZINC000684966475 487476681 /nfs/dbraw/zinc/47/66/81/487476681.db2.gz GYFNSACVVJEUOK-NSHDSACASA-N 1 2 234.303 0.628 20 30 BCEDLO C=CCN1CC[C@H]([N@@H+](C)Cc2cn[nH]c2)C1=O ZINC000684966475 487476683 /nfs/dbraw/zinc/47/66/83/487476683.db2.gz GYFNSACVVJEUOK-NSHDSACASA-N 1 2 234.303 0.628 20 30 BCEDLO C#CC[NH+]1CCC2(CC1)CCS(=O)(=O)CC2 ZINC000491678495 488036496 /nfs/dbraw/zinc/03/64/96/488036496.db2.gz ULIPQTJLTJBTTJ-UHFFFAOYSA-N 1 2 241.356 0.910 20 30 BCEDLO COCC#CC[N@@H+]1CCO[C@H]([C@@H]2CCCO2)C1 ZINC000677820475 488137980 /nfs/dbraw/zinc/13/79/80/488137980.db2.gz OSOWUIQEEZGADC-STQMWFEESA-N 1 2 239.315 0.516 20 30 BCEDLO COCC#CC[N@H+]1CCO[C@H]([C@@H]2CCCO2)C1 ZINC000677820475 488137987 /nfs/dbraw/zinc/13/79/87/488137987.db2.gz OSOWUIQEEZGADC-STQMWFEESA-N 1 2 239.315 0.516 20 30 BCEDLO C=CCCOCC(=O)N[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000677919901 488156272 /nfs/dbraw/zinc/15/62/72/488156272.db2.gz ZGKWKVDVERWAGG-JTQLQIEISA-N 1 2 249.314 0.976 20 30 BCEDLO C=CCCOCC(=O)N[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000677919901 488156277 /nfs/dbraw/zinc/15/62/77/488156277.db2.gz ZGKWKVDVERWAGG-JTQLQIEISA-N 1 2 249.314 0.976 20 30 BCEDLO C=C[C@@](C)(O)C(=O)N1CC(Oc2cc[nH+]cc2)C1 ZINC000668085300 488199869 /nfs/dbraw/zinc/19/98/69/488199869.db2.gz JRAZBEYGTJWRHD-CYBMUJFWSA-N 1 2 248.282 0.608 20 30 BCEDLO COCC#CC[N@H+](C)C[C@@H](O)C(F)(F)F ZINC000678722571 488279189 /nfs/dbraw/zinc/27/91/89/488279189.db2.gz CTFKDMKKBYPYPF-MRVPVSSYSA-N 1 2 225.210 0.491 20 30 BCEDLO COCC#CC[N@@H+](C)C[C@@H](O)C(F)(F)F ZINC000678722571 488279190 /nfs/dbraw/zinc/27/91/90/488279190.db2.gz CTFKDMKKBYPYPF-MRVPVSSYSA-N 1 2 225.210 0.491 20 30 BCEDLO C=CCC[NH+]1CCN(Cc2n[nH]c(C)n2)CC1 ZINC000678888991 488294073 /nfs/dbraw/zinc/29/40/73/488294073.db2.gz MJVZCPMFUNXVDM-UHFFFAOYSA-N 1 2 235.335 0.807 20 30 BCEDLO C=CCNC(=O)C[NH2+]Cc1n[nH]c2ccccc21 ZINC000679027468 488303493 /nfs/dbraw/zinc/30/34/93/488303493.db2.gz BJUUJLQPMFNAIS-UHFFFAOYSA-N 1 2 244.298 0.955 20 30 BCEDLO C=CCOCCNc1nc(N(C)C)nc(C)[nH+]1 ZINC000679471428 488353230 /nfs/dbraw/zinc/35/32/30/488353230.db2.gz JNLFBARRUSXZFW-UHFFFAOYSA-N 1 2 237.307 0.861 20 30 BCEDLO C=CCOCCNc1nc(C)[nH+]c(N(C)C)n1 ZINC000679471428 488353232 /nfs/dbraw/zinc/35/32/32/488353232.db2.gz JNLFBARRUSXZFW-UHFFFAOYSA-N 1 2 237.307 0.861 20 30 BCEDLO CC[N@H+](CC#CCOC)Cc1cn(C)nn1 ZINC000679833968 488367470 /nfs/dbraw/zinc/36/74/70/488367470.db2.gz OUWYVHLJLFZBSG-UHFFFAOYSA-N 1 2 222.292 0.287 20 30 BCEDLO CC[N@@H+](CC#CCOC)Cc1cn(C)nn1 ZINC000679833968 488367471 /nfs/dbraw/zinc/36/74/71/488367471.db2.gz OUWYVHLJLFZBSG-UHFFFAOYSA-N 1 2 222.292 0.287 20 30 BCEDLO C=C[C@H](O)C(=O)NC[C@@H](C)Cn1cc[nH+]c1 ZINC000669017729 490167465 /nfs/dbraw/zinc/16/74/65/490167465.db2.gz FLVLHUSQQDCEJT-ZJUUUORDSA-N 1 2 223.276 0.182 20 30 BCEDLO C=CCCNC(=O)N(C)CC[NH+]1CCOCC1 ZINC000665946124 490238778 /nfs/dbraw/zinc/23/87/78/490238778.db2.gz TVGINDIZSQVLKE-UHFFFAOYSA-N 1 2 241.335 0.536 20 30 BCEDLO CC#CC[C@@H](CO)NC(=O)[C@@H](C)Cc1c[nH+]c[nH]1 ZINC000655159874 491098457 /nfs/dbraw/zinc/09/84/57/491098457.db2.gz DWJSTWLGUCGIDL-QWRGUYRKSA-N 1 2 249.314 0.479 20 30 BCEDLO CC#CC[C@@H](CO)NC(=O)[C@@H](C)Cc1c[nH]c[nH+]1 ZINC000655159874 491098459 /nfs/dbraw/zinc/09/84/59/491098459.db2.gz DWJSTWLGUCGIDL-QWRGUYRKSA-N 1 2 249.314 0.479 20 30 BCEDLO CC#CC[C@H](CO)NC(=O)[C@H](C)Cc1c[nH+]c[nH]1 ZINC000655159871 491098512 /nfs/dbraw/zinc/09/85/12/491098512.db2.gz DWJSTWLGUCGIDL-GHMZBOCLSA-N 1 2 249.314 0.479 20 30 BCEDLO CC#CC[C@H](CO)NC(=O)[C@H](C)Cc1c[nH]c[nH+]1 ZINC000655159871 491098513 /nfs/dbraw/zinc/09/85/13/491098513.db2.gz DWJSTWLGUCGIDL-GHMZBOCLSA-N 1 2 249.314 0.479 20 30 BCEDLO C=C[C@H](C)Nc1nc(C)[nH+]c(N[C@@H](C)C=C)n1 ZINC000359807604 534633838 /nfs/dbraw/zinc/63/38/38/534633838.db2.gz RKQDHLIUNLNYEX-IUCAKERBSA-N 1 2 233.319 0.997 20 30 BCEDLO C=CCCCC(=O)NC[C@H]1CN(C)CC[N@@H+]1C ZINC000359130750 534661139 /nfs/dbraw/zinc/66/11/39/534661139.db2.gz YMJFRAYNWUIYAJ-LBPRGKRZSA-N 1 2 239.363 0.705 20 30 BCEDLO C=CCCCC(=O)NC[C@H]1CN(C)CC[N@H+]1C ZINC000359130750 534661143 /nfs/dbraw/zinc/66/11/43/534661143.db2.gz YMJFRAYNWUIYAJ-LBPRGKRZSA-N 1 2 239.363 0.705 20 30 BCEDLO CC#CCNC(=O)N[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000336025714 534714746 /nfs/dbraw/zinc/71/47/46/534714746.db2.gz GMVRXMNBQIGDCQ-SECBINFHSA-N 1 2 232.287 0.590 20 30 BCEDLO CC#CCNC(=O)N[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000336025714 534714751 /nfs/dbraw/zinc/71/47/51/534714751.db2.gz GMVRXMNBQIGDCQ-SECBINFHSA-N 1 2 232.287 0.590 20 30 BCEDLO N#C[C@H]1COCCN1C(=O)C=Cc1c[nH]c[nH+]1 ZINC000492863200 534758580 /nfs/dbraw/zinc/75/85/80/534758580.db2.gz LWCKFCRXLUELHS-SYBPUXJVSA-N 1 2 232.243 0.174 20 30 BCEDLO C=CCNC(=O)C1([NH+]2CCOCC2)CCC1 ZINC000376812573 534855797 /nfs/dbraw/zinc/85/57/97/534855797.db2.gz YPSPDJCUYNMERN-UHFFFAOYSA-N 1 2 224.304 0.544 20 30 BCEDLO C=CCNC(=O)C[N@H+]1C[C@H](C)O[C@@H](C2CC2)C1 ZINC000369391293 534856568 /nfs/dbraw/zinc/85/65/68/534856568.db2.gz LGDQPZFAJMFJPO-CMPLNLGQSA-N 1 2 238.331 0.788 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1C[C@H](C)O[C@@H](C2CC2)C1 ZINC000369391293 534856571 /nfs/dbraw/zinc/85/65/71/534856571.db2.gz LGDQPZFAJMFJPO-CMPLNLGQSA-N 1 2 238.331 0.788 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@H+](C)Cc1cnccn1 ZINC000174637666 526621001 /nfs/dbraw/zinc/62/10/01/526621001.db2.gz MCEHBPVCJYSHRD-SNVBAGLBSA-N 1 2 234.303 0.599 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@@H+](C)Cc1cnccn1 ZINC000174637666 526621003 /nfs/dbraw/zinc/62/10/03/526621003.db2.gz MCEHBPVCJYSHRD-SNVBAGLBSA-N 1 2 234.303 0.599 20 30 BCEDLO C#CC[N@@H+](CCN1CCCS1(=O)=O)C1CC1 ZINC000491638482 526901097 /nfs/dbraw/zinc/90/10/97/526901097.db2.gz VVLURZHMQFBZQT-UHFFFAOYSA-N 1 2 242.344 0.120 20 30 BCEDLO C#CC[N@H+](CCN1CCCS1(=O)=O)C1CC1 ZINC000491638482 526901099 /nfs/dbraw/zinc/90/10/99/526901099.db2.gz VVLURZHMQFBZQT-UHFFFAOYSA-N 1 2 242.344 0.120 20 30 BCEDLO C#CCNC(=O)[C@@H]1CCc2c[nH+]cn2C1 ZINC000491125943 527024291 /nfs/dbraw/zinc/02/42/91/527024291.db2.gz IYZUDOHMLMRHNU-SECBINFHSA-N 1 2 203.245 0.195 20 30 BCEDLO C#CC[C@@H](C)NC(=O)C=Cc1c[nH]c[nH+]1 ZINC000492871348 527152506 /nfs/dbraw/zinc/15/25/06/527152506.db2.gz XMWPUXVJCIOXNT-VUHVRTRXSA-N 1 2 203.245 0.951 20 30 BCEDLO C#C[C@@H](CC)NC(=O)[C@H]1CCn2cc[nH+]c2C1 ZINC000491780431 527242110 /nfs/dbraw/zinc/24/21/10/527242110.db2.gz DJBNYRICBSVJNR-QWRGUYRKSA-N 1 2 231.299 0.974 20 30 BCEDLO CCN(CC#N)C(=O)C=Cc1c[nH]c[nH+]1 ZINC000493492128 527880236 /nfs/dbraw/zinc/88/02/36/527880236.db2.gz JVVYCQSWRHYDDQ-ARJAWSKDSA-N 1 2 204.233 0.795 20 30 BCEDLO CCO/C=C\C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000493192921 528534286 /nfs/dbraw/zinc/53/42/86/528534286.db2.gz WVBCCCMNWOMJHK-ZADCQDASSA-N 1 2 225.292 0.497 20 30 BCEDLO CCO/C=C\C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000493192918 528538283 /nfs/dbraw/zinc/53/82/83/528538283.db2.gz WVBCCCMNWOMJHK-JMEBYUIHSA-N 1 2 225.292 0.497 20 30 BCEDLO CC1(C#N)CN(C(=O)C=Cc2c[nH]c[nH+]2)C1 ZINC000492863338 528842637 /nfs/dbraw/zinc/84/26/37/528842637.db2.gz MHGGRTYRNXKXGE-IHWYPQMZSA-N 1 2 216.244 0.795 20 30 BCEDLO CC[C@@H]1CO[C@H](C)C[N@@H+]1CC(=O)NCC#N ZINC000408108930 535851861 /nfs/dbraw/zinc/85/18/61/535851861.db2.gz VGTVWGCYMBFMAD-NXEZZACHSA-N 1 2 225.292 0.125 20 30 BCEDLO CC[C@@H]1CO[C@H](C)C[N@H+]1CC(=O)NCC#N ZINC000408108930 535851869 /nfs/dbraw/zinc/85/18/69/535851869.db2.gz VGTVWGCYMBFMAD-NXEZZACHSA-N 1 2 225.292 0.125 20 30 BCEDLO C#Cc1cccnc1NCC[NH+]1CCOCC1 ZINC000853084587 588719229 /nfs/dbraw/zinc/71/92/29/588719229.db2.gz RZEUBZAGEJNCPG-UHFFFAOYSA-N 1 2 231.299 0.807 20 30 BCEDLO Cc1[nH+]cc(C=NN2C(=S)N=NC2C)n1C ZINC000853266345 588730020 /nfs/dbraw/zinc/73/00/20/588730020.db2.gz BKMQJKYHQNSYDM-UHFFFAOYSA-N 1 2 236.304 0.799 20 30 BCEDLO Cc1[nH+]cc(C=NNC(=S)N(C)C)n1C ZINC000853304927 588731739 /nfs/dbraw/zinc/73/17/39/588731739.db2.gz HZMWBAZUPUZVSZ-UHFFFAOYSA-N 1 2 225.321 0.499 20 30 BCEDLO Cc1[nH+]cc(C=NNC2CCOCC2)n1C ZINC000853319305 588732561 /nfs/dbraw/zinc/73/25/61/588732561.db2.gz OINIMEMZZXUWDX-UHFFFAOYSA-N 1 2 222.292 0.831 20 30 BCEDLO CC[C@@H](O)CNN=Cc1c[nH+]c2n1CCC2 ZINC000853346639 588735990 /nfs/dbraw/zinc/73/59/90/588735990.db2.gz HURZNOVJIUJZSQ-SNVBAGLBSA-N 1 2 222.292 0.524 20 30 BCEDLO O[C@@H]1CCC[C@H]1NN=Cc1c[nH+]c2n1CCC2 ZINC000853360192 588738322 /nfs/dbraw/zinc/73/83/22/588738322.db2.gz XSTJUPNTCWDEMH-GHMZBOCLSA-N 1 2 234.303 0.666 20 30 BCEDLO O=C1C=C([NH2+]Nc2ccncc2F)[C@@H]2CCCN12 ZINC000853401782 588741128 /nfs/dbraw/zinc/74/11/28/588741128.db2.gz CSVPYJGBTLUQGL-NSHDSACASA-N 1 2 248.261 0.805 20 30 BCEDLO Cc1nnc(N[NH+]=Cc2cn(C)[nH]c2=O)n1C ZINC000853431302 588741915 /nfs/dbraw/zinc/74/19/15/588741915.db2.gz VNUWGSADWIXCMM-UHFFFAOYSA-N 1 2 235.251 0.009 20 30 BCEDLO Cc1nnc(N=NCc2cn(C)c[nH+]2)n1C ZINC000853431908 588742176 /nfs/dbraw/zinc/74/21/76/588742176.db2.gz LBCBFCOLHUIGNB-UHFFFAOYSA-N 1 2 219.252 0.303 20 30 BCEDLO C#CC1CC[NH+](Cn2nc(C)oc2=O)CC1 ZINC000853518294 588747187 /nfs/dbraw/zinc/74/71/87/588747187.db2.gz GMPFJUKIKSZZDO-UHFFFAOYSA-N 1 2 221.260 0.447 20 30 BCEDLO C=C1C[C@H]2CC[C@@H](C1)[N@H+]2Cn1ncn(C)c1=O ZINC000853598488 588750156 /nfs/dbraw/zinc/75/01/56/588750156.db2.gz SAZPYJFIHVBWTB-PHIMTYICSA-N 1 2 234.303 0.722 20 30 BCEDLO C=C1C[C@H]2CC[C@@H](C1)[N@@H+]2Cn1ncn(C)c1=O ZINC000853598488 588750157 /nfs/dbraw/zinc/75/01/57/588750157.db2.gz SAZPYJFIHVBWTB-PHIMTYICSA-N 1 2 234.303 0.722 20 30 BCEDLO C#C[C@@H](CO)Nc1nc(N(C)C)nc(C(C)C)[nH+]1 ZINC000853660108 588753227 /nfs/dbraw/zinc/75/32/27/588753227.db2.gz SWOPUSDGBWVBCV-VIFPVBQESA-N 1 2 249.318 0.467 20 30 BCEDLO C#C[C@@H](CO)Nc1nc(C(C)C)[nH+]c(N(C)C)n1 ZINC000853660108 588753228 /nfs/dbraw/zinc/75/32/28/588753228.db2.gz SWOPUSDGBWVBCV-VIFPVBQESA-N 1 2 249.318 0.467 20 30 BCEDLO C#C[C@H](CO)Nc1nc(N(C)C)nc(C(C)C)[nH+]1 ZINC000853660107 588753347 /nfs/dbraw/zinc/75/33/47/588753347.db2.gz SWOPUSDGBWVBCV-SECBINFHSA-N 1 2 249.318 0.467 20 30 BCEDLO C#C[C@H](CO)Nc1nc(C(C)C)[nH+]c(N(C)C)n1 ZINC000853660107 588753348 /nfs/dbraw/zinc/75/33/48/588753348.db2.gz SWOPUSDGBWVBCV-SECBINFHSA-N 1 2 249.318 0.467 20 30 BCEDLO C#CCOCCO[NH+]=C(N)[C@@H]1CCCO1 ZINC000853699110 588757788 /nfs/dbraw/zinc/75/77/88/588757788.db2.gz XHDTYDROFNVSFM-VIFPVBQESA-N 1 2 212.249 0.314 20 30 BCEDLO C#CC[C@@H](CO)NC(=O)[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000854543176 588792346 /nfs/dbraw/zinc/79/23/46/588792346.db2.gz VIVOKPDKTVJRIL-ZJUUUORDSA-N 1 2 247.298 0.015 20 30 BCEDLO C#CC[C@@H](CO)NC(=O)[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000854543176 588792347 /nfs/dbraw/zinc/79/23/47/588792347.db2.gz VIVOKPDKTVJRIL-ZJUUUORDSA-N 1 2 247.298 0.015 20 30 BCEDLO C=CCONC(=O)[C@H]1CCc2[nH+]ccn2C1 ZINC000854851962 588813354 /nfs/dbraw/zinc/81/33/54/588813354.db2.gz IHQQHOQSULGQOW-VIFPVBQESA-N 1 2 221.260 0.679 20 30 BCEDLO C=C[C@@H]1OCCC[C@H]1NC(=O)Cc1[nH]cc[nH+]1 ZINC000854828117 588812456 /nfs/dbraw/zinc/81/24/56/588812456.db2.gz TXSCJIQPJJAWCL-ZJUUUORDSA-N 1 2 235.287 0.802 20 30 BCEDLO CC#CC(=O)N[C@H](c1[nH+]ccn1C)C(C)(C)CO ZINC000855113387 588822466 /nfs/dbraw/zinc/82/24/66/588822466.db2.gz SUUSWOORUUYXIW-LLVKDONJSA-N 1 2 249.314 0.619 20 30 BCEDLO C#CC1(O)CN(C(=O)C[C@H](C)n2cc[nH+]c2)C1 ZINC000890526221 582465760 /nfs/dbraw/zinc/46/57/60/582465760.db2.gz JUSSNVWXWNZOQZ-JTQLQIEISA-N 1 2 233.271 0.041 20 30 BCEDLO C#CC1(O)CN(C(=O)C(C)(C)n2c[nH+]c(C)c2)C1 ZINC000890527707 582467565 /nfs/dbraw/zinc/46/75/65/582467565.db2.gz XKOJAXQQQQFDGJ-UHFFFAOYSA-N 1 2 247.298 0.133 20 30 BCEDLO N#CCCNC(=O)[C@H]1CCc2c[nH+]cn2C1 ZINC000844137348 582575578 /nfs/dbraw/zinc/57/55/78/582575578.db2.gz QHXSMOLZKKSSQJ-VIFPVBQESA-N 1 2 218.260 0.475 20 30 BCEDLO O=C(Cc1c[nH]c[nH+]1)NCC#C[C@H]1CCCCO1 ZINC000891105935 582611994 /nfs/dbraw/zinc/61/19/94/582611994.db2.gz GRESHGUJVDYADM-GFCCVEGCSA-N 1 2 247.298 0.641 20 30 BCEDLO O=C(Cc1c[nH+]c[nH]1)NCC#C[C@H]1CCCCO1 ZINC000891105935 582611997 /nfs/dbraw/zinc/61/19/97/582611997.db2.gz GRESHGUJVDYADM-GFCCVEGCSA-N 1 2 247.298 0.641 20 30 BCEDLO C=CC(C)(C)NC(=O)[C@H]1C[N@H+](C)CCO1 ZINC000891269577 582648999 /nfs/dbraw/zinc/64/89/99/582648999.db2.gz LRBZMTCCDPBUBX-SECBINFHSA-N 1 2 212.293 0.398 20 30 BCEDLO C=CC(C)(C)NC(=O)[C@H]1C[N@@H+](C)CCO1 ZINC000891269577 582649002 /nfs/dbraw/zinc/64/90/02/582649002.db2.gz LRBZMTCCDPBUBX-SECBINFHSA-N 1 2 212.293 0.398 20 30 BCEDLO CC[C@H](C#N)C(=O)N[C@@H]1CCn2cc[nH+]c21 ZINC000846231052 582653698 /nfs/dbraw/zinc/65/36/98/582653698.db2.gz KBHZLQHAEWNHRQ-RKDXNWHRSA-N 1 2 218.260 0.994 20 30 BCEDLO O=C(C#CC1CC1)N1CC[NH+]([C@@H]2CCOC2)CC1 ZINC000855636095 588842772 /nfs/dbraw/zinc/84/27/72/588842772.db2.gz NWLJHTQLWOELBZ-CYBMUJFWSA-N 1 2 248.326 0.333 20 30 BCEDLO C#C[C@@H](NC(=O)Cn1cc[nH+]c1)C1CCOCC1 ZINC000856099921 588860359 /nfs/dbraw/zinc/86/03/59/588860359.db2.gz ILDTUHSLPLKVDZ-GFCCVEGCSA-N 1 2 247.298 0.428 20 30 BCEDLO C[C@@]1(C#N)CCN(C(=O)Cc2[nH]cc[nH+]2)C1 ZINC000856196686 588863669 /nfs/dbraw/zinc/86/36/69/588863669.db2.gz CYYJXAJKMKDBDW-NSHDSACASA-N 1 2 218.260 0.714 20 30 BCEDLO C#CCOCC[N@H+]1CCC[C@H]1c1nncn1C ZINC000851884717 582976197 /nfs/dbraw/zinc/97/61/97/582976197.db2.gz AGMZMLZCYGNHFH-NSHDSACASA-N 1 2 234.303 0.602 20 30 BCEDLO C#CCOCC[N@@H+]1CCC[C@H]1c1nncn1C ZINC000851884717 582976198 /nfs/dbraw/zinc/97/61/98/582976198.db2.gz AGMZMLZCYGNHFH-NSHDSACASA-N 1 2 234.303 0.602 20 30 BCEDLO C#C[C@H]([NH2+]Cc1cnon1)[C@@H]1CCCO1 ZINC000851950016 582983717 /nfs/dbraw/zinc/98/37/17/582983717.db2.gz LODJJCYXUJKDSB-UWVGGRQHSA-N 1 2 207.233 0.340 20 30 BCEDLO C#CCOCCNc1nc(N)[nH+]c(C(C)(C)C)n1 ZINC000893144404 583056753 /nfs/dbraw/zinc/05/67/53/583056753.db2.gz PIEMIGPHKAGQSA-UHFFFAOYSA-N 1 2 249.318 0.813 20 30 BCEDLO C#CCOCCNc1nc(N)nc(C(C)(C)C)[nH+]1 ZINC000893144404 583056755 /nfs/dbraw/zinc/05/67/55/583056755.db2.gz PIEMIGPHKAGQSA-UHFFFAOYSA-N 1 2 249.318 0.813 20 30 BCEDLO C#CC[NH2+][C@@H]1CS(=O)(=O)Cc2ccccc21 ZINC000856789634 588877834 /nfs/dbraw/zinc/87/78/34/588877834.db2.gz MEHRUDVYCFMGFZ-GFCCVEGCSA-N 1 2 235.308 0.879 20 30 BCEDLO C#CCC[C@H](O)CNc1cc(N(C)C)nc[nH+]1 ZINC000893673325 583193391 /nfs/dbraw/zinc/19/33/91/583193391.db2.gz IBIZWOOXNPYPEL-JTQLQIEISA-N 1 2 234.303 0.729 20 30 BCEDLO C#CCC[C@H](O)CNc1cc(N(C)C)[nH+]cn1 ZINC000893673325 583193393 /nfs/dbraw/zinc/19/33/93/583193393.db2.gz IBIZWOOXNPYPEL-JTQLQIEISA-N 1 2 234.303 0.729 20 30 BCEDLO Cc1ccnc(N)c1C[NH+]1CCN(CC#N)CC1 ZINC000893993789 583267417 /nfs/dbraw/zinc/26/74/17/583267417.db2.gz UYHSGUTYHGOERP-UHFFFAOYSA-N 1 2 245.330 0.613 20 30 BCEDLO C#CC[NH+](CC#C)C[C@@H]1[C@@H](C(=O)OC)C1(F)F ZINC000894032690 583277022 /nfs/dbraw/zinc/27/70/22/583277022.db2.gz RQOGAXGFLCMCMQ-ZJUUUORDSA-N 1 2 241.237 0.609 20 30 BCEDLO Cc1[nH]c[nH+]c1C=NN1C(=O)[C@@H](C)N(C)C1=O ZINC000857214966 588894102 /nfs/dbraw/zinc/89/41/02/588894102.db2.gz KZTXHWSDRYNYCZ-SSDOTTSWSA-N 1 2 235.247 0.335 20 30 BCEDLO COCCO[NH+]=Cc1cnc(N(C)C)nc1 ZINC000814864642 583379063 /nfs/dbraw/zinc/37/90/63/583379063.db2.gz FUFARGDYNBZLOX-UHFFFAOYSA-N 1 2 224.264 0.540 20 30 BCEDLO C#CC[C@H](COC)Nc1cc(N(C)C)nc[nH+]1 ZINC000894830674 583527834 /nfs/dbraw/zinc/52/78/34/583527834.db2.gz QTJOXNWSHLEYFI-SNVBAGLBSA-N 1 2 234.303 0.993 20 30 BCEDLO C#CC[C@H](COC)Nc1cc(N(C)C)[nH+]cn1 ZINC000894830674 583527836 /nfs/dbraw/zinc/52/78/36/583527836.db2.gz QTJOXNWSHLEYFI-SNVBAGLBSA-N 1 2 234.303 0.993 20 30 BCEDLO C#CC[C@H]([NH2+]C1CCC(C)(O)CC1)C(=O)OC ZINC000894858845 583533095 /nfs/dbraw/zinc/53/30/95/583533095.db2.gz OTQHVJCUYGPKRK-AKJDGMEZSA-N 1 2 239.315 0.835 20 30 BCEDLO C[C@@H](CC#N)N[NH+]=C1CCCc2nc(N)ncc21 ZINC000814883373 583583049 /nfs/dbraw/zinc/58/30/49/583583049.db2.gz LLCYNRZPFVFROZ-QMMMGPOBSA-N 1 2 244.302 0.991 20 30 BCEDLO CCn1ccnc1C[NH2+][C@H]1CCCN(O)C1=O ZINC000895167554 583611759 /nfs/dbraw/zinc/61/17/59/583611759.db2.gz YFFUGDYVUWQPFO-VIFPVBQESA-N 1 2 238.291 0.373 20 30 BCEDLO COC(=O)[C@H]1[C@H](C[NH+]2CC(CC#N)C2)C1(F)F ZINC000895253800 583633669 /nfs/dbraw/zinc/63/36/69/583633669.db2.gz KORXNMUGHJBDFM-DTWKUNHWSA-N 1 2 244.241 0.886 20 30 BCEDLO C#CCO[C@@H](C)C(=O)N[C@@H]1CCn2c[nH+]cc2C1 ZINC000857942149 588924257 /nfs/dbraw/zinc/92/42/57/588924257.db2.gz UKBSIOUEOYSTHH-WDEREUQCSA-N 1 2 247.298 0.352 20 30 BCEDLO C=C(C)C[C@H]([NH2+][C@H](C)CCO)C(=O)OC ZINC000895755147 583720338 /nfs/dbraw/zinc/72/03/38/583720338.db2.gz WGAOHEJQDBZFKV-ZJUUUORDSA-N 1 2 215.293 0.855 20 30 BCEDLO CC(C)C#CC(=O)N[C@H]1CCn2c[nH+]cc2C1 ZINC000857942041 588924060 /nfs/dbraw/zinc/92/40/60/588924060.db2.gz SCOOCORCEKWJBV-NSHDSACASA-N 1 2 231.299 0.974 20 30 BCEDLO C#CCOCCC(=O)N[C@@H]1CCn2c[nH+]cc21 ZINC000857980702 588927580 /nfs/dbraw/zinc/92/75/80/588927580.db2.gz NQEHMGBODLEBPG-SNVBAGLBSA-N 1 2 233.271 0.484 20 30 BCEDLO N#Cc1c[nH]c(C(=O)N[C@H]2CCn3c[nH+]cc32)c1 ZINC000857982514 588928218 /nfs/dbraw/zinc/92/82/18/588928218.db2.gz JRZJGPFQMNDLHV-VIFPVBQESA-N 1 2 241.254 0.958 20 30 BCEDLO C#CCSCC(=O)N(C)Cc1[nH]cc[nH+]1 ZINC000896260984 583786457 /nfs/dbraw/zinc/78/64/57/583786457.db2.gz UGMOQQMQTCFNKX-UHFFFAOYSA-N 1 2 223.301 0.735 20 30 BCEDLO C=CCOCC(=O)N[C@H]1CCn2c[nH+]cc21 ZINC000857987334 588929401 /nfs/dbraw/zinc/92/94/01/588929401.db2.gz UKRNITWHTBTWBK-VIFPVBQESA-N 1 2 221.260 0.647 20 30 BCEDLO C=C[C@@H](O)C(=O)N1CCNc2[nH+]cc(C)cc21 ZINC000858000783 588930511 /nfs/dbraw/zinc/93/05/11/588930511.db2.gz LVTHTFQBBOGRRU-SNVBAGLBSA-N 1 2 233.271 0.695 20 30 BCEDLO CON=CC(=O)N1CCNc2[nH+]cc(C)cc21 ZINC000858001230 588930542 /nfs/dbraw/zinc/93/05/42/588930542.db2.gz SPDZWHJHLQDDQB-UHFFFAOYSA-N 1 2 234.259 0.781 20 30 BCEDLO Cc1cc(N)nc(N2CCO[C@](C)(C#N)C2)[nH+]1 ZINC000896863472 583842050 /nfs/dbraw/zinc/84/20/50/583842050.db2.gz ZWTFGHKEWHCXRI-LLVKDONJSA-N 1 2 233.275 0.486 20 30 BCEDLO C[N@H+](CCS(C)(=O)=O)[C@H]1CC[C@H](C#N)C1 ZINC000788017427 583846500 /nfs/dbraw/zinc/84/65/00/583846500.db2.gz PHBLKTAMRFRWFE-UWVGGRQHSA-N 1 2 230.333 0.655 20 30 BCEDLO C[N@@H+](CCS(C)(=O)=O)[C@H]1CC[C@H](C#N)C1 ZINC000788017427 583846503 /nfs/dbraw/zinc/84/65/03/583846503.db2.gz PHBLKTAMRFRWFE-UWVGGRQHSA-N 1 2 230.333 0.655 20 30 BCEDLO C#CCN(CC#N)Cc1c(C)cc[nH+]c1N ZINC000897164076 583887952 /nfs/dbraw/zinc/88/79/52/583887952.db2.gz HRBIAZVSBDWNFP-UHFFFAOYSA-N 1 2 214.272 0.931 20 30 BCEDLO C=C(Cl)CNC(=O)NC[C@@H]1COCC[N@H+]1C ZINC000858232671 588939732 /nfs/dbraw/zinc/93/97/32/588939732.db2.gz ZSQBSDYKDJVEIA-SECBINFHSA-N 1 2 247.726 0.369 20 30 BCEDLO C=C(Cl)CNC(=O)NC[C@@H]1COCC[N@@H+]1C ZINC000858232671 588939734 /nfs/dbraw/zinc/93/97/34/588939734.db2.gz ZSQBSDYKDJVEIA-SECBINFHSA-N 1 2 247.726 0.369 20 30 BCEDLO C#CC[NH+]1CCN(c2nccnc2F)CC1 ZINC000858337146 588946860 /nfs/dbraw/zinc/94/68/60/588946860.db2.gz AQKZNGUVNBNRGQ-UHFFFAOYSA-N 1 2 220.251 0.371 20 30 BCEDLO CC(=NN1CCOCC1)c1cn(C)c(C)[nH+]1 ZINC000800805269 583998285 /nfs/dbraw/zinc/99/82/85/583998285.db2.gz MEXWMDNWHKSUBQ-UHFFFAOYSA-N 1 2 222.292 0.785 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)c2c[nH]nc2CC)CC1 ZINC000729626652 584019897 /nfs/dbraw/zinc/01/98/97/584019897.db2.gz FQPJIIVLFKYCPY-UHFFFAOYSA-N 1 2 246.314 0.363 20 30 BCEDLO C#CCONC(=O)c1cc([C@H]2CCC[N@H+]2C)n[nH]1 ZINC000897812735 584046990 /nfs/dbraw/zinc/04/69/90/584046990.db2.gz XMSPHUDXKAOKSI-LLVKDONJSA-N 1 2 248.286 0.471 20 30 BCEDLO C#CCONC(=O)c1cc([C@H]2CCC[N@@H+]2C)n[nH]1 ZINC000897812735 584046992 /nfs/dbraw/zinc/04/69/92/584046992.db2.gz XMSPHUDXKAOKSI-LLVKDONJSA-N 1 2 248.286 0.471 20 30 BCEDLO C#CCONC(=O)c1cc([C@H]2CCC[N@H+]2C)[nH]n1 ZINC000897812735 584046995 /nfs/dbraw/zinc/04/69/95/584046995.db2.gz XMSPHUDXKAOKSI-LLVKDONJSA-N 1 2 248.286 0.471 20 30 BCEDLO C#CCONC(=O)c1cc([C@H]2CCC[N@@H+]2C)[nH]n1 ZINC000897812735 584046997 /nfs/dbraw/zinc/04/69/97/584046997.db2.gz XMSPHUDXKAOKSI-LLVKDONJSA-N 1 2 248.286 0.471 20 30 BCEDLO C#CC1(O)CN(Cc2[nH]cc(C(C)C)[nH+]2)C1 ZINC000898148082 584087323 /nfs/dbraw/zinc/08/73/23/584087323.db2.gz YZOBFFYHFZXQGL-UHFFFAOYSA-N 1 2 219.288 0.713 20 30 BCEDLO C=C[C@](C)(O)C(=O)N[C@@H]1CCC[N@H+](CCF)C1 ZINC000898503203 584140928 /nfs/dbraw/zinc/14/09/28/584140928.db2.gz KUIZYDSWFLGODC-PWSUYJOCSA-N 1 2 244.310 0.474 20 30 BCEDLO C=C[C@](C)(O)C(=O)N[C@@H]1CCC[N@@H+](CCF)C1 ZINC000898503203 584140930 /nfs/dbraw/zinc/14/09/30/584140930.db2.gz KUIZYDSWFLGODC-PWSUYJOCSA-N 1 2 244.310 0.474 20 30 BCEDLO C#C[C@H]1CCCN(C(=O)NCc2cn(C)c[nH+]2)C1 ZINC000898615190 584147163 /nfs/dbraw/zinc/14/71/63/584147163.db2.gz CLCISRLBVXGANI-NSHDSACASA-N 1 2 246.314 0.975 20 30 BCEDLO Cn1c[nH+]c(CNC(=O)N2CC[C@](C)(C#N)C2)c1 ZINC000898615573 584147190 /nfs/dbraw/zinc/14/71/90/584147190.db2.gz IVODURIFUAPSCF-GFCCVEGCSA-N 1 2 247.302 0.865 20 30 BCEDLO C#CCN(C(=O)NCc1cn(C)c[nH+]1)C1CC1 ZINC000898620329 584147568 /nfs/dbraw/zinc/14/75/68/584147568.db2.gz XHADVRWRDVFMMF-UHFFFAOYSA-N 1 2 232.287 0.727 20 30 BCEDLO C=C1C[NH+](C[C@@H](O)CO[C@H](C)COC)C1 ZINC000899900432 584249433 /nfs/dbraw/zinc/24/94/33/584249433.db2.gz QIOKIQNPTOLLCU-GHMZBOCLSA-N 1 2 215.293 0.271 20 30 BCEDLO C=CCNC(=O)/C=C(/C)C[NH+]1CCOCC1 ZINC000899921963 584256522 /nfs/dbraw/zinc/25/65/22/584256522.db2.gz HKPJPTNJQCURNI-LUAWRHEFSA-N 1 2 224.304 0.567 20 30 BCEDLO CCN(CCC#N)C(=O)Cc1c[nH+]c[nH]1 ZINC000900327177 584295423 /nfs/dbraw/zinc/29/54/23/584295423.db2.gz VJECRCBCCKPBEX-UHFFFAOYSA-N 1 2 206.249 0.714 20 30 BCEDLO CN1CC[C@H](O[NH+]=C(N)Cc2ccccc2)C1=O ZINC000116267526 588974467 /nfs/dbraw/zinc/97/44/67/588974467.db2.gz KCBFGHAMWTZKTP-NSHDSACASA-N 1 2 247.298 0.749 20 30 BCEDLO CC#CC[NH2+]Cc1cn(C/C=C(\C)COC)nn1 ZINC000900641759 584331978 /nfs/dbraw/zinc/33/19/78/584331978.db2.gz BYCRVVJCQCYUJH-WUXMJOGZSA-N 1 2 248.330 0.984 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@H](C)[C@H](O)CC)CC1 ZINC000900689898 584342084 /nfs/dbraw/zinc/34/20/84/584342084.db2.gz MPKMUUMTJFWDTC-VXGBXAGGSA-N 1 2 238.331 0.171 20 30 BCEDLO N#C[C@@H]1COCCN1C(=O)CNc1cccc[nH+]1 ZINC000900847797 584356746 /nfs/dbraw/zinc/35/67/46/584356746.db2.gz PZWLKUIHZYFWKH-SNVBAGLBSA-N 1 2 246.270 0.244 20 30 BCEDLO CC[C@H](O)CN[NH+]=C(C)c1c[nH]c(N)n1 ZINC000901238329 584405829 /nfs/dbraw/zinc/40/58/29/584405829.db2.gz BKZOAYWJTDVKAF-ZETCQYMHSA-N 1 2 211.269 0.076 20 30 BCEDLO C[C@H]1CC(NC(=O)Cc2c[nH]c[nH+]2)=NO1 ZINC000901251089 584409524 /nfs/dbraw/zinc/40/95/24/584409524.db2.gz ZUWBUZKRRROHKU-LURJTMIESA-N 1 2 208.221 0.191 20 30 BCEDLO C[C@H]1CC(NC(=O)Cc2c[nH+]c[nH]2)=NO1 ZINC000901251089 584409526 /nfs/dbraw/zinc/40/95/26/584409526.db2.gz ZUWBUZKRRROHKU-LURJTMIESA-N 1 2 208.221 0.191 20 30 BCEDLO CCn1cc(C=NNCCCn2cc[nH+]c2)nn1 ZINC000901261969 584417574 /nfs/dbraw/zinc/41/75/74/584417574.db2.gz RTHYGYRRZFZTLT-UHFFFAOYSA-N 1 2 247.306 0.508 20 30 BCEDLO C=CC[N@@H+](C)CN1CC[C@@H](CCOC)C1=O ZINC000902229267 584541747 /nfs/dbraw/zinc/54/17/47/584541747.db2.gz QHONTDWNRFSQNX-NSHDSACASA-N 1 2 226.320 0.947 20 30 BCEDLO C=CC[N@H+](C)CN1CC[C@@H](CCOC)C1=O ZINC000902229267 584541748 /nfs/dbraw/zinc/54/17/48/584541748.db2.gz QHONTDWNRFSQNX-NSHDSACASA-N 1 2 226.320 0.947 20 30 BCEDLO C#C[C@H](C)[N@H+](C)CN1C[C@]2(CCCOC2)C1=O ZINC000902242514 584545469 /nfs/dbraw/zinc/54/54/69/584545469.db2.gz ABLVHMHMUAVTGX-AAEUAGOBSA-N 1 2 236.315 0.536 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)CN1C[C@]2(CCCOC2)C1=O ZINC000902242514 584545471 /nfs/dbraw/zinc/54/54/71/584545471.db2.gz ABLVHMHMUAVTGX-AAEUAGOBSA-N 1 2 236.315 0.536 20 30 BCEDLO C#CC[N@H+]1CCC[C@@H](NC(=O)c2nc(C)no2)C1 ZINC000902729731 584661854 /nfs/dbraw/zinc/66/18/54/584661854.db2.gz MKRZBHNLYHEZEN-SNVBAGLBSA-N 1 2 248.286 0.205 20 30 BCEDLO C#CC[N@@H+]1CCC[C@@H](NC(=O)c2nc(C)no2)C1 ZINC000902729731 584661857 /nfs/dbraw/zinc/66/18/57/584661857.db2.gz MKRZBHNLYHEZEN-SNVBAGLBSA-N 1 2 248.286 0.205 20 30 BCEDLO C=C1CC[NH+](CCS(C)(=O)=O)CC1 ZINC000731032030 584921479 /nfs/dbraw/zinc/92/14/79/584921479.db2.gz BRONZZCDYKOXQD-UHFFFAOYSA-N 1 2 203.307 0.683 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)Nc1cnc(C)nc1 ZINC000732071352 584933522 /nfs/dbraw/zinc/93/35/22/584933522.db2.gz JVGXWACFJIRJQH-LBPRGKRZSA-N 1 2 244.298 0.821 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1cnc(C)nc1 ZINC000732071352 584933523 /nfs/dbraw/zinc/93/35/23/584933523.db2.gz JVGXWACFJIRJQH-LBPRGKRZSA-N 1 2 244.298 0.821 20 30 BCEDLO C#CCOCCC(=O)OCCc1c[nH+]cn1C ZINC000788047454 584939260 /nfs/dbraw/zinc/93/92/60/584939260.db2.gz PEVWEPKGIYXJIP-UHFFFAOYSA-N 1 2 236.271 0.546 20 30 BCEDLO C#CCNC(=O)C[N@H+]1CCOC[C@H]1CC(C)C ZINC000733796593 584953412 /nfs/dbraw/zinc/95/34/12/584953412.db2.gz GNHBRLYUVXLSOU-GFCCVEGCSA-N 1 2 238.331 0.483 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1CCOC[C@H]1CC(C)C ZINC000733796593 584953413 /nfs/dbraw/zinc/95/34/13/584953413.db2.gz GNHBRLYUVXLSOU-GFCCVEGCSA-N 1 2 238.331 0.483 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N[C@@H](C)CSC ZINC000736258826 584994513 /nfs/dbraw/zinc/99/45/13/584994513.db2.gz PUDGDIPSBZYTBJ-QWRGUYRKSA-N 1 2 240.372 0.952 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N[C@@H](C)CSC ZINC000736258826 584994514 /nfs/dbraw/zinc/99/45/14/584994514.db2.gz PUDGDIPSBZYTBJ-QWRGUYRKSA-N 1 2 240.372 0.952 20 30 BCEDLO C#C[C@@H]1COCCN1C(=O)CCCn1cc[nH+]c1 ZINC000838271154 585051695 /nfs/dbraw/zinc/05/16/95/585051695.db2.gz ROVLHIPKMDXDJF-GFCCVEGCSA-N 1 2 247.298 0.524 20 30 BCEDLO COCC[N@H+](CCC#N)C[C@H](O)C1CC1 ZINC000838864109 585075997 /nfs/dbraw/zinc/07/59/97/585075997.db2.gz FHEUIWITOWYVDC-NSHDSACASA-N 1 2 212.293 0.619 20 30 BCEDLO COCC[N@@H+](CCC#N)C[C@H](O)C1CC1 ZINC000838864109 585075998 /nfs/dbraw/zinc/07/59/98/585075998.db2.gz FHEUIWITOWYVDC-NSHDSACASA-N 1 2 212.293 0.619 20 30 BCEDLO C#CC[C@@H]([NH2+][C@@H](C)CCOC)C(=O)OC ZINC000839170171 585096090 /nfs/dbraw/zinc/09/60/90/585096090.db2.gz YRGQMBADDGYYCD-VHSXEESVSA-N 1 2 213.277 0.566 20 30 BCEDLO C#CC[C@H]([NH2+]C[C@@H]1CCC=CO1)C(=O)OC ZINC000839170206 585096233 /nfs/dbraw/zinc/09/62/33/585096233.db2.gz XKTUALMQZNUBDB-QWRGUYRKSA-N 1 2 223.272 0.834 20 30 BCEDLO C=CCNC(=O)COC(=O)[C@H]1CCCC[N@H+]1C ZINC000741145308 585110394 /nfs/dbraw/zinc/11/03/94/585110394.db2.gz RHEGRNRBRVZEON-SNVBAGLBSA-N 1 2 240.303 0.316 20 30 BCEDLO C=CCNC(=O)COC(=O)[C@H]1CCCC[N@@H+]1C ZINC000741145308 585110395 /nfs/dbraw/zinc/11/03/95/585110395.db2.gz RHEGRNRBRVZEON-SNVBAGLBSA-N 1 2 240.303 0.316 20 30 BCEDLO CCOC(=O)[C@H]1C[N@H+](CCCC#N)CCO1 ZINC000741246004 585111485 /nfs/dbraw/zinc/11/14/85/585111485.db2.gz CHPLTGBHKUCQSJ-SNVBAGLBSA-N 1 2 226.276 0.554 20 30 BCEDLO CCOC(=O)[C@H]1C[N@@H+](CCCC#N)CCO1 ZINC000741246004 585111486 /nfs/dbraw/zinc/11/14/86/585111486.db2.gz CHPLTGBHKUCQSJ-SNVBAGLBSA-N 1 2 226.276 0.554 20 30 BCEDLO C=C(C)C[N@@H+]1CCO[C@@H](C(=O)OCC)C1 ZINC000741246841 585111873 /nfs/dbraw/zinc/11/18/73/585111873.db2.gz IMBDLFYCVOUPIX-SNVBAGLBSA-N 1 2 213.277 0.826 20 30 BCEDLO C=C(C)C[N@H+]1CCO[C@@H](C(=O)OCC)C1 ZINC000741246841 585111874 /nfs/dbraw/zinc/11/18/74/585111874.db2.gz IMBDLFYCVOUPIX-SNVBAGLBSA-N 1 2 213.277 0.826 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)/C=C\C2CC2)CC1 ZINC000742671709 585129627 /nfs/dbraw/zinc/12/96/27/585129627.db2.gz XDYUJLZWMHVDGT-WAYWQWQTSA-N 1 2 218.300 0.730 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)/C=C/C2CC2)CC1 ZINC000742671707 585129770 /nfs/dbraw/zinc/12/97/70/585129770.db2.gz XDYUJLZWMHVDGT-AATRIKPKSA-N 1 2 218.300 0.730 20 30 BCEDLO C#CCCCNC(=O)[C@@H](C)[NH+]1CCN(C)CC1 ZINC000742790594 585131613 /nfs/dbraw/zinc/13/16/13/585131613.db2.gz RLWLDSOPHRWIHS-GFCCVEGCSA-N 1 2 237.347 0.152 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@@H](CC)OC)CC1 ZINC000744419001 585150368 /nfs/dbraw/zinc/15/03/68/585150368.db2.gz DRIRUDSFCHMMOC-LLVKDONJSA-N 1 2 224.304 0.189 20 30 BCEDLO C#CCC[NH+]1CCN([C@H](C)c2n[nH]c(C)n2)CC1 ZINC000839529790 585168415 /nfs/dbraw/zinc/16/84/15/585168415.db2.gz ZMUDDCCZBNMJIZ-LLVKDONJSA-N 1 2 247.346 0.815 20 30 BCEDLO C=C(C)CN1CC[NH+](CC[S@@](C)=O)CC1 ZINC000746476903 585168541 /nfs/dbraw/zinc/16/85/41/585168541.db2.gz XHYKDFKLWLLQNZ-OAHLLOKOSA-N 1 2 230.377 0.559 20 30 BCEDLO C=C(C)C[NH+]1CCN(CC[S@@](C)=O)CC1 ZINC000746476903 585168542 /nfs/dbraw/zinc/16/85/42/585168542.db2.gz XHYKDFKLWLLQNZ-OAHLLOKOSA-N 1 2 230.377 0.559 20 30 BCEDLO C#Cc1ccc(C(=O)Nc2cc[nH+]cc2O)cn1 ZINC000748312469 585190716 /nfs/dbraw/zinc/19/07/16/585190716.db2.gz MCSOGGUUJMWEQD-UHFFFAOYSA-N 1 2 239.234 0.838 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N[C@H](C)c1nc[nH]n1 ZINC000748379559 585191969 /nfs/dbraw/zinc/19/19/69/585191969.db2.gz OUAAPQUYUHNHAP-ZJUUUORDSA-N 1 2 247.302 0.080 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N[C@H](C)c1nc[nH]n1 ZINC000748379559 585191970 /nfs/dbraw/zinc/19/19/70/585191970.db2.gz OUAAPQUYUHNHAP-ZJUUUORDSA-N 1 2 247.302 0.080 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N[C@H](C)c1nnc[nH]1 ZINC000748379559 585191971 /nfs/dbraw/zinc/19/19/71/585191971.db2.gz OUAAPQUYUHNHAP-ZJUUUORDSA-N 1 2 247.302 0.080 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N[C@H](C)c1nnc[nH]1 ZINC000748379559 585191972 /nfs/dbraw/zinc/19/19/72/585191972.db2.gz OUAAPQUYUHNHAP-ZJUUUORDSA-N 1 2 247.302 0.080 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N(C)c1cn[nH]c1 ZINC000748394156 585192136 /nfs/dbraw/zinc/19/21/36/585192136.db2.gz DRJUMMGNXDEEHG-NSHDSACASA-N 1 2 232.287 0.470 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N(C)c1cn[nH]c1 ZINC000748394156 585192137 /nfs/dbraw/zinc/19/21/37/585192137.db2.gz DRJUMMGNXDEEHG-NSHDSACASA-N 1 2 232.287 0.470 20 30 BCEDLO C#CCCCNC(=O)[C@H]1CCn2cc[nH+]c2C1 ZINC000749257281 585200889 /nfs/dbraw/zinc/20/08/89/585200889.db2.gz NZRFRZAIEVNPCY-NSHDSACASA-N 1 2 231.299 0.975 20 30 BCEDLO CC(C)S(=O)(=O)NN=C1C[N@H+](C)C[C@@H]1C ZINC000752164558 585243311 /nfs/dbraw/zinc/24/33/11/585243311.db2.gz JMADNRIUQPZFSE-QMMMGPOBSA-N 1 2 233.337 0.252 20 30 BCEDLO CC(C)S(=O)(=O)NN=C1C[N@@H+](C)C[C@@H]1C ZINC000752164558 585243312 /nfs/dbraw/zinc/24/33/12/585243312.db2.gz JMADNRIUQPZFSE-QMMMGPOBSA-N 1 2 233.337 0.252 20 30 BCEDLO C#CC(=O)NCc1cn2cc(C)ccc2[nH+]1 ZINC000753958527 585273335 /nfs/dbraw/zinc/27/33/35/585273335.db2.gz OYWTXIUZQHVKIH-UHFFFAOYSA-N 1 2 213.240 0.892 20 30 BCEDLO C#CC(=O)N1CCC(c2c[nH+]c[nH]2)CC1 ZINC000754066972 585276153 /nfs/dbraw/zinc/27/61/53/585276153.db2.gz HKZVCCAAPQNHLA-UHFFFAOYSA-N 1 2 203.245 0.749 20 30 BCEDLO C#CC(=O)N1CCC(c2c[nH]c[nH+]2)CC1 ZINC000754066972 585276154 /nfs/dbraw/zinc/27/61/54/585276154.db2.gz HKZVCCAAPQNHLA-UHFFFAOYSA-N 1 2 203.245 0.749 20 30 BCEDLO C#CCOCCC(=O)N[C@H](C)Cn1cc[nH+]c1 ZINC000755525186 585301322 /nfs/dbraw/zinc/30/13/22/585301322.db2.gz RKNKVHLNBNQOBJ-LLVKDONJSA-N 1 2 235.287 0.428 20 30 BCEDLO CO[NH+]=Cc1cnc(N2CCOCC2)s1 ZINC000755633148 585302761 /nfs/dbraw/zinc/30/27/61/585302761.db2.gz ARKWWUYKXIKXJL-UHFFFAOYSA-N 1 2 227.289 0.960 20 30 BCEDLO CC(C)S(=O)(=O)NN=Cc1c[nH+]cn1C ZINC000755679113 585303905 /nfs/dbraw/zinc/30/39/05/585303905.db2.gz OJUGPHTYAXVUTJ-UHFFFAOYSA-N 1 2 230.293 0.082 20 30 BCEDLO C#CCOCCC(=O)N1CC(n2cc[nH+]c2)C1 ZINC000755900401 585309924 /nfs/dbraw/zinc/30/99/24/585309924.db2.gz ZXTFTBRXWSAYHP-UHFFFAOYSA-N 1 2 233.271 0.306 20 30 BCEDLO C=C(Cl)C[N@H+]1CCNC(=O)C[C@@H]1C ZINC000839533890 585329223 /nfs/dbraw/zinc/32/92/23/585329223.db2.gz ONUJOPQSQXFQNL-QMMMGPOBSA-N 1 2 202.685 0.949 20 30 BCEDLO C=C(Cl)C[N@@H+]1CCNC(=O)C[C@@H]1C ZINC000839533890 585329224 /nfs/dbraw/zinc/32/92/24/585329224.db2.gz ONUJOPQSQXFQNL-QMMMGPOBSA-N 1 2 202.685 0.949 20 30 BCEDLO C=C(C)[C@H](CO)[NH+]1CCN(C(=O)OC)CC1 ZINC000757649525 585343652 /nfs/dbraw/zinc/34/36/52/585343652.db2.gz IZIQLJCZKTWQGI-JTQLQIEISA-N 1 2 228.292 0.307 20 30 BCEDLO COCC#CC[NH+]1CCN(C(=O)OC)CC1 ZINC000757649388 585343673 /nfs/dbraw/zinc/34/36/73/585343673.db2.gz HXMIIUXRTFQXKY-UHFFFAOYSA-N 1 2 226.276 0.020 20 30 BCEDLO C[N@H+](Cn1cccc(C#N)c1=O)[C@H]1CCOC1 ZINC000758222444 585352267 /nfs/dbraw/zinc/35/22/67/585352267.db2.gz DYTUBGIKLRZQHQ-NSHDSACASA-N 1 2 233.271 0.398 20 30 BCEDLO C[N@@H+](Cn1cccc(C#N)c1=O)[C@H]1CCOC1 ZINC000758222444 585352268 /nfs/dbraw/zinc/35/22/68/585352268.db2.gz DYTUBGIKLRZQHQ-NSHDSACASA-N 1 2 233.271 0.398 20 30 BCEDLO CCC[C@@H]1C[N@H+](CC(=O)NCCC#N)CCO1 ZINC000759423549 585372704 /nfs/dbraw/zinc/37/27/04/585372704.db2.gz YLDSBEGVOREFCK-LLVKDONJSA-N 1 2 239.319 0.517 20 30 BCEDLO CCC[C@@H]1C[N@@H+](CC(=O)NCCC#N)CCO1 ZINC000759423549 585372705 /nfs/dbraw/zinc/37/27/05/585372705.db2.gz YLDSBEGVOREFCK-LLVKDONJSA-N 1 2 239.319 0.517 20 30 BCEDLO C#CC[N@@H+](CC#CC)CCCCS(C)(=O)=O ZINC000759716541 585379230 /nfs/dbraw/zinc/37/92/30/585379230.db2.gz XHBRCZQQKQTWJB-UHFFFAOYSA-N 1 2 241.356 0.770 20 30 BCEDLO C#CC[N@H+](CC#CC)CCCCS(C)(=O)=O ZINC000759716541 585379229 /nfs/dbraw/zinc/37/92/29/585379229.db2.gz XHBRCZQQKQTWJB-UHFFFAOYSA-N 1 2 241.356 0.770 20 30 BCEDLO C[C@H](C(=O)O[C@@H](C)C#N)[NH+]1CCSCC1 ZINC000759808271 585380643 /nfs/dbraw/zinc/38/06/43/585380643.db2.gz FESKLVJTBJPYSB-DTWKUNHWSA-N 1 2 228.317 0.879 20 30 BCEDLO C#CC[NH+](CC#C)CC[C@H]1CCS(=O)(=O)C1 ZINC000760843263 585398888 /nfs/dbraw/zinc/39/88/88/585398888.db2.gz MOOWRYYHILIECG-LBPRGKRZSA-N 1 2 239.340 0.380 20 30 BCEDLO N#CCCNC(=O)C[N@H+]1CC[C@H](C(F)(F)F)C1 ZINC000761051120 585404266 /nfs/dbraw/zinc/40/42/66/585404266.db2.gz UFLAFLACHKVZNE-QMMMGPOBSA-N 1 2 249.236 0.900 20 30 BCEDLO N#CCCNC(=O)C[N@@H+]1CC[C@H](C(F)(F)F)C1 ZINC000761051120 585404267 /nfs/dbraw/zinc/40/42/67/585404267.db2.gz UFLAFLACHKVZNE-QMMMGPOBSA-N 1 2 249.236 0.900 20 30 BCEDLO C#CCOCC[N@@H+](C)Cc1nnc2n1CCC2 ZINC000761108432 585409762 /nfs/dbraw/zinc/40/97/62/585409762.db2.gz MPBHPPDVBYJSHN-UHFFFAOYSA-N 1 2 234.303 0.306 20 30 BCEDLO C#CCOCC[N@H+](C)Cc1nnc2n1CCC2 ZINC000761108432 585409763 /nfs/dbraw/zinc/40/97/63/585409763.db2.gz MPBHPPDVBYJSHN-UHFFFAOYSA-N 1 2 234.303 0.306 20 30 BCEDLO C#CCOCC[N@@H+](C)Cc1nnc(C)o1 ZINC000761107359 585409907 /nfs/dbraw/zinc/40/99/07/585409907.db2.gz DSTUZOHEWLRUOF-UHFFFAOYSA-N 1 2 209.249 0.460 20 30 BCEDLO C#CCOCC[N@H+](C)Cc1nnc(C)o1 ZINC000761107359 585409908 /nfs/dbraw/zinc/40/99/08/585409908.db2.gz DSTUZOHEWLRUOF-UHFFFAOYSA-N 1 2 209.249 0.460 20 30 BCEDLO C=CCN1CC(=O)N(Cc2[nH+]ccn2C)C1=O ZINC000761232333 585412813 /nfs/dbraw/zinc/41/28/13/585412813.db2.gz MUISIQZLZKVWDK-UHFFFAOYSA-N 1 2 234.259 0.370 20 30 BCEDLO CC(CCO)N=Nc1ccc(-n2cc[nH+]c2)nn1 ZINC000761847738 585420219 /nfs/dbraw/zinc/42/02/19/585420219.db2.gz VQPPCIWBOZBQFT-UHFFFAOYSA-N 1 2 246.274 0.833 20 30 BCEDLO C[C@@H]1[N@H+](CC(=O)NCCC#N)CCOC1(C)C ZINC000763418699 585448092 /nfs/dbraw/zinc/44/80/92/585448092.db2.gz KYPMRRBFMSDGSC-JTQLQIEISA-N 1 2 239.319 0.516 20 30 BCEDLO C[C@@H]1[N@@H+](CC(=O)NCCC#N)CCOC1(C)C ZINC000763418699 585448093 /nfs/dbraw/zinc/44/80/93/585448093.db2.gz KYPMRRBFMSDGSC-JTQLQIEISA-N 1 2 239.319 0.516 20 30 BCEDLO COc1nccnc1N=NCc1c[nH+]c[nH]1 ZINC000763424202 585448148 /nfs/dbraw/zinc/44/81/48/585448148.db2.gz DTLVFSABLMOJEQ-UHFFFAOYSA-N 1 2 218.220 0.654 20 30 BCEDLO COc1nccnc1N=NCc1c[nH]c[nH+]1 ZINC000763424202 585448149 /nfs/dbraw/zinc/44/81/49/585448149.db2.gz DTLVFSABLMOJEQ-UHFFFAOYSA-N 1 2 218.220 0.654 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@H]2C[C@@]23CCOC3)CC1 ZINC000763981032 585458354 /nfs/dbraw/zinc/45/83/54/585458354.db2.gz BYHNQAVKTXZZPG-TZMCWYRMSA-N 1 2 248.326 0.190 20 30 BCEDLO COc1ccnc(N=NCc2ccc[nH+]c2N)n1 ZINC000764681639 585470945 /nfs/dbraw/zinc/47/09/45/585470945.db2.gz DBEFMOZWOYPTKF-UHFFFAOYSA-N 1 2 244.258 0.908 20 30 BCEDLO Cn1ccnc(N=NCc2ccc[nH+]c2N)c1=O ZINC000764700060 585471321 /nfs/dbraw/zinc/47/13/21/585471321.db2.gz TYLJXXVAWIPCGJ-UHFFFAOYSA-N 1 2 244.258 0.204 20 30 BCEDLO C#CCNC(=O)Nc1cc(C)[nH+]cc1C ZINC000767948665 585528745 /nfs/dbraw/zinc/52/87/45/585528745.db2.gz DBYMEGGKFVCRGF-UHFFFAOYSA-N 1 2 203.245 0.875 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)[C@@H]1CCc2[nH+]ccn2C1 ZINC000769657976 585561205 /nfs/dbraw/zinc/56/12/05/585561205.db2.gz FYMJKYZDNRTESM-WDEREUQCSA-N 1 2 231.299 0.926 20 30 BCEDLO C#CC(=O)N1CCC[C@H](c2[nH+]ccn2C)C1 ZINC000769751270 585562762 /nfs/dbraw/zinc/56/27/62/585562762.db2.gz AGSDFWWWNNQDMZ-JTQLQIEISA-N 1 2 217.272 0.759 20 30 BCEDLO C#C[C@H](C)[N@H+](C)Cc1nc2c(cnn2C)c(=O)[nH]1 ZINC000769953775 585567088 /nfs/dbraw/zinc/56/70/88/585567088.db2.gz PPJRCBRZWAGMMU-QMMMGPOBSA-N 1 2 245.286 0.522 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)Cc1nc2c(cnn2C)c(=O)[nH]1 ZINC000769953775 585567089 /nfs/dbraw/zinc/56/70/89/585567089.db2.gz PPJRCBRZWAGMMU-QMMMGPOBSA-N 1 2 245.286 0.522 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)Cc1nc2c(cnn2C)c(=O)[nH]1 ZINC000769953774 585567164 /nfs/dbraw/zinc/56/71/64/585567164.db2.gz PPJRCBRZWAGMMU-MRVPVSSYSA-N 1 2 245.286 0.522 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)Cc1nc2c(cnn2C)c(=O)[nH]1 ZINC000769953774 585567165 /nfs/dbraw/zinc/56/71/65/585567165.db2.gz PPJRCBRZWAGMMU-MRVPVSSYSA-N 1 2 245.286 0.522 20 30 BCEDLO C#C[C@H](C)[N@H+](C)Cc1nc(C)cc(=O)[nH]1 ZINC000769961775 585567635 /nfs/dbraw/zinc/56/76/35/585567635.db2.gz UBQNMNOCQXCLMU-VIFPVBQESA-N 1 2 205.261 0.944 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)Cc1nc(C)cc(=O)[nH]1 ZINC000769961775 585567636 /nfs/dbraw/zinc/56/76/36/585567636.db2.gz UBQNMNOCQXCLMU-VIFPVBQESA-N 1 2 205.261 0.944 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)CCS(=O)(=O)CCC ZINC000769975702 585568103 /nfs/dbraw/zinc/56/81/03/585568103.db2.gz IGNHBCYLYQMORD-JTQLQIEISA-N 1 2 217.334 0.765 20 30 BCEDLO C#C[C@H](C)[N@H+](C)CCS(=O)(=O)CCC ZINC000769975702 585568104 /nfs/dbraw/zinc/56/81/04/585568104.db2.gz IGNHBCYLYQMORD-JTQLQIEISA-N 1 2 217.334 0.765 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@](C)(O)C(C)C)CC1 ZINC000771353578 585592993 /nfs/dbraw/zinc/59/29/93/585592993.db2.gz OFTNAZMFHGJESH-CYBMUJFWSA-N 1 2 238.331 0.171 20 30 BCEDLO CC[N@@H+]1CCO[C@H](C(=O)OCCCCC#N)C1 ZINC000805478158 585633494 /nfs/dbraw/zinc/63/34/94/585633494.db2.gz RNYZNFSUGIKYHZ-NSHDSACASA-N 1 2 240.303 0.944 20 30 BCEDLO CC[N@H+]1CCO[C@H](C(=O)OCCCCC#N)C1 ZINC000805478158 585633495 /nfs/dbraw/zinc/63/34/95/585633495.db2.gz RNYZNFSUGIKYHZ-NSHDSACASA-N 1 2 240.303 0.944 20 30 BCEDLO CC[N@@H+]1CCO[C@@H](C(=O)OCCCCC#N)C1 ZINC000805478154 585633591 /nfs/dbraw/zinc/63/35/91/585633591.db2.gz RNYZNFSUGIKYHZ-LLVKDONJSA-N 1 2 240.303 0.944 20 30 BCEDLO CC[N@H+]1CCO[C@@H](C(=O)OCCCCC#N)C1 ZINC000805478154 585633592 /nfs/dbraw/zinc/63/35/92/585633592.db2.gz RNYZNFSUGIKYHZ-LLVKDONJSA-N 1 2 240.303 0.944 20 30 BCEDLO C=C(CC)CN1CC[NH+](CC[S@](C)=O)CC1 ZINC000773450331 585637076 /nfs/dbraw/zinc/63/70/76/585637076.db2.gz UWBBQYUXQJCGJE-INIZCTEOSA-N 1 2 244.404 0.949 20 30 BCEDLO C=C(CC)C[NH+]1CCN(CC[S@](C)=O)CC1 ZINC000773450331 585637077 /nfs/dbraw/zinc/63/70/77/585637077.db2.gz UWBBQYUXQJCGJE-INIZCTEOSA-N 1 2 244.404 0.949 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1cc(C)n(C)n1)[C@H]1CCCO1 ZINC000775795766 585685355 /nfs/dbraw/zinc/68/53/55/585685355.db2.gz PTDSLTRBELUPRS-CHWSQXEVSA-N 1 2 233.315 0.999 20 30 BCEDLO NC(=[NH+]OCCCO)c1ccc(F)cc1 ZINC000776298014 585695263 /nfs/dbraw/zinc/69/52/63/585695263.db2.gz VZLGMIFUWDXPLZ-UHFFFAOYSA-N 1 2 212.224 0.845 20 30 BCEDLO Cc1[nH]c[nH+]c1C=Nn1ccccc1=O ZINC000776790400 585705793 /nfs/dbraw/zinc/70/57/93/585705793.db2.gz BAUCTNZIGFDMQN-UHFFFAOYSA-N 1 2 202.217 0.762 20 30 BCEDLO C#C[C@H](C)NC(=O)N[C@H]1CCn2cc[nH+]c2C1 ZINC000777637135 585717590 /nfs/dbraw/zinc/71/75/90/585717590.db2.gz GPUFHHZYYBSTPK-UWVGGRQHSA-N 1 2 232.287 0.519 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@@H]2CCC=CO2)CC1 ZINC000777861151 585721802 /nfs/dbraw/zinc/72/18/02/585721802.db2.gz VOXMNLMGOXUARY-LBPRGKRZSA-N 1 2 234.299 0.457 20 30 BCEDLO C#CCNC(=O)CN1CCC[C@H]1c1[nH]cc[nH+]1 ZINC000778226718 585728327 /nfs/dbraw/zinc/72/83/27/585728327.db2.gz QZZIYGOMHMNPDV-JTQLQIEISA-N 1 2 232.287 0.296 20 30 BCEDLO C[C@@H]1CC[N@H+](CC(=O)NCCC#N)C[C@@H]1F ZINC000778239982 585728822 /nfs/dbraw/zinc/72/88/22/585728822.db2.gz WOVVQUKTOMYBGN-ZJUUUORDSA-N 1 2 227.283 0.696 20 30 BCEDLO C[C@@H]1CC[N@@H+](CC(=O)NCCC#N)C[C@@H]1F ZINC000778239982 585728823 /nfs/dbraw/zinc/72/88/23/585728823.db2.gz WOVVQUKTOMYBGN-ZJUUUORDSA-N 1 2 227.283 0.696 20 30 BCEDLO COCC#CC[N@@H+]1CCC[C@]12CCOC2=O ZINC000778249370 585729215 /nfs/dbraw/zinc/72/92/15/585729215.db2.gz JMYZJRNXWRUKGC-GFCCVEGCSA-N 1 2 223.272 0.418 20 30 BCEDLO COCC#CC[N@H+]1CCC[C@]12CCOC2=O ZINC000778249370 585729216 /nfs/dbraw/zinc/72/92/16/585729216.db2.gz JMYZJRNXWRUKGC-GFCCVEGCSA-N 1 2 223.272 0.418 20 30 BCEDLO CC(C)[C@@H]1C[N@H+](CC(=O)NCCC#N)CCO1 ZINC000778244099 585729266 /nfs/dbraw/zinc/72/92/66/585729266.db2.gz WKQWYMOKISVQJE-NSHDSACASA-N 1 2 239.319 0.373 20 30 BCEDLO CC(C)[C@@H]1C[N@@H+](CC(=O)NCCC#N)CCO1 ZINC000778244099 585729267 /nfs/dbraw/zinc/72/92/67/585729267.db2.gz WKQWYMOKISVQJE-NSHDSACASA-N 1 2 239.319 0.373 20 30 BCEDLO C=CCN(C)C(=O)NCC[N@@H+]1CCO[C@H](C)C1 ZINC000779555584 585756027 /nfs/dbraw/zinc/75/60/27/585756027.db2.gz PZHPJQFVUNGMOX-LLVKDONJSA-N 1 2 241.335 0.535 20 30 BCEDLO C=CCN(C)C(=O)NCC[N@H+]1CCO[C@H](C)C1 ZINC000779555584 585756028 /nfs/dbraw/zinc/75/60/28/585756028.db2.gz PZHPJQFVUNGMOX-LLVKDONJSA-N 1 2 241.335 0.535 20 30 BCEDLO C=CCN(C)C(=O)NCC[N@@H+]1CCO[C@@H](C)C1 ZINC000779555585 585756146 /nfs/dbraw/zinc/75/61/46/585756146.db2.gz PZHPJQFVUNGMOX-NSHDSACASA-N 1 2 241.335 0.535 20 30 BCEDLO C=CCN(C)C(=O)NCC[N@H+]1CCO[C@@H](C)C1 ZINC000779555585 585756147 /nfs/dbraw/zinc/75/61/47/585756147.db2.gz PZHPJQFVUNGMOX-NSHDSACASA-N 1 2 241.335 0.535 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1cncc(OC)n1)[C@H]1CCCO1 ZINC000859258266 589025409 /nfs/dbraw/zinc/02/54/09/589025409.db2.gz LJSSTQIHTIILLM-VXGBXAGGSA-N 1 2 247.298 0.756 20 30 BCEDLO C#CCCON=C(N)C[NH+]1CCSCC1 ZINC000780128430 585772980 /nfs/dbraw/zinc/77/29/80/585772980.db2.gz MVEYQLJXGZODCG-UHFFFAOYSA-N 1 2 227.333 0.557 20 30 BCEDLO C#CCNC(=O)N1CCn2cc(C)[nH+]c2C1 ZINC000782190618 585811550 /nfs/dbraw/zinc/81/15/50/585811550.db2.gz CKSZLNWDZTZFJZ-UHFFFAOYSA-N 1 2 218.260 0.350 20 30 BCEDLO C#CCNC(=O)C[N@H+](Cc1ccncc1)C1CC1 ZINC000782309028 585814694 /nfs/dbraw/zinc/81/46/94/585814694.db2.gz QMGNYSSFYNFDGS-UHFFFAOYSA-N 1 2 243.310 0.795 20 30 BCEDLO C#CCNC(=O)C[N@@H+](Cc1ccncc1)C1CC1 ZINC000782309028 585814695 /nfs/dbraw/zinc/81/46/95/585814695.db2.gz QMGNYSSFYNFDGS-UHFFFAOYSA-N 1 2 243.310 0.795 20 30 BCEDLO COC[C@H](C)C[N@@H+]1CCN(C2CC2)[C@H](C#N)C1 ZINC000783567366 585837141 /nfs/dbraw/zinc/83/71/41/585837141.db2.gz NRSHKFYNKDHRKU-DGCLKSJQSA-N 1 2 237.347 0.941 20 30 BCEDLO COC[C@H](C)C[N@H+]1CCN(C2CC2)[C@H](C#N)C1 ZINC000783567366 585837142 /nfs/dbraw/zinc/83/71/42/585837142.db2.gz NRSHKFYNKDHRKU-DGCLKSJQSA-N 1 2 237.347 0.941 20 30 BCEDLO C[C@]1(C#N)CCC[N@H+](Cn2cnnc2)C1 ZINC000784015487 585846945 /nfs/dbraw/zinc/84/69/45/585846945.db2.gz XQPYARCGEBLQHW-SNVBAGLBSA-N 1 2 205.265 0.861 20 30 BCEDLO C[C@]1(C#N)CCC[N@@H+](Cn2cnnc2)C1 ZINC000784015487 585846946 /nfs/dbraw/zinc/84/69/46/585846946.db2.gz XQPYARCGEBLQHW-SNVBAGLBSA-N 1 2 205.265 0.861 20 30 BCEDLO C[C@@H](C[NH+]1CCOCC1)OC(=O)C(C)(C)C#N ZINC000784908382 585868337 /nfs/dbraw/zinc/86/83/37/585868337.db2.gz YYNMZVTZHBKIRD-JTQLQIEISA-N 1 2 240.303 0.800 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1ncnn1CC)[C@@H]1CCCO1 ZINC000785815824 585881299 /nfs/dbraw/zinc/88/12/99/585881299.db2.gz SIDUREFPPASRQS-MNOVXSKESA-N 1 2 234.303 0.568 20 30 BCEDLO C=CCC[N@@H+](C)Cn1nc2ccccn2c1=O ZINC000786102992 585887527 /nfs/dbraw/zinc/88/75/27/585887527.db2.gz ZDVFGWJYHSVRJO-UHFFFAOYSA-N 1 2 232.287 0.961 20 30 BCEDLO C=CCC[N@H+](C)Cn1nc2ccccn2c1=O ZINC000786102992 585887528 /nfs/dbraw/zinc/88/75/28/585887528.db2.gz ZDVFGWJYHSVRJO-UHFFFAOYSA-N 1 2 232.287 0.961 20 30 BCEDLO C#CC(=O)N(C)CC[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000790121676 585958290 /nfs/dbraw/zinc/95/82/90/585958290.db2.gz KHFGAPRVVNRVCQ-PHIMTYICSA-N 1 2 224.304 0.187 20 30 BCEDLO C#CC(=O)N(C)CC[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000790121676 585958291 /nfs/dbraw/zinc/95/82/91/585958291.db2.gz KHFGAPRVVNRVCQ-PHIMTYICSA-N 1 2 224.304 0.187 20 30 BCEDLO Cn1cc[nH+]c1NN=Cc1ccc(C(N)=O)cc1 ZINC000790301106 585962921 /nfs/dbraw/zinc/96/29/21/585962921.db2.gz BPDCJTASKCPAGZ-UHFFFAOYSA-N 1 2 243.270 0.965 20 30 BCEDLO CC(=NNc1[nH+]ccn1C)c1ccnn1C ZINC000790303383 585963142 /nfs/dbraw/zinc/96/31/42/585963142.db2.gz SYHBNZZNAHTFFA-UHFFFAOYSA-N 1 2 218.264 0.990 20 30 BCEDLO C#C[C@H]([NH2+]Cc1ncnn1CCC)[C@@H]1CCCO1 ZINC000790341212 585963855 /nfs/dbraw/zinc/96/38/55/585963855.db2.gz VFDTXAWCVHSWFK-RYUDHWBXSA-N 1 2 248.330 0.959 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1ncnn1CCC)[C@H]1CCCO1 ZINC000790341213 585964206 /nfs/dbraw/zinc/96/42/06/585964206.db2.gz VFDTXAWCVHSWFK-VXGBXAGGSA-N 1 2 248.330 0.959 20 30 BCEDLO COCC#CC[NH2+][C@H](C)c1nnnn1C1CC1 ZINC000792473976 586000970 /nfs/dbraw/zinc/00/09/70/586000970.db2.gz HHNVVDRZCKMDNF-SECBINFHSA-N 1 2 235.291 0.308 20 30 BCEDLO Fc1cncnc1N=NCc1[nH]cc[nH+]1 ZINC000793198847 586013681 /nfs/dbraw/zinc/01/36/81/586013681.db2.gz FRVXQPNGVZMPMQ-UHFFFAOYSA-N 1 2 206.184 0.785 20 30 BCEDLO COc1ccnc(N=NCc2cn(C)c[nH+]2)n1 ZINC000794492136 586040897 /nfs/dbraw/zinc/04/08/97/586040897.db2.gz DYFOSCBBZXQWHD-UHFFFAOYSA-N 1 2 232.247 0.665 20 30 BCEDLO C[C@]1(C#N)CCC[N@@H+]([C@H]2CCC(=O)NC2=O)C1 ZINC000799164217 586160707 /nfs/dbraw/zinc/16/07/07/586160707.db2.gz ZUPFETBMNYGKKC-JOYOIKCWSA-N 1 2 235.287 0.417 20 30 BCEDLO C[C@]1(C#N)CCC[N@H+]([C@H]2CCC(=O)NC2=O)C1 ZINC000799164217 586160709 /nfs/dbraw/zinc/16/07/09/586160709.db2.gz ZUPFETBMNYGKKC-JOYOIKCWSA-N 1 2 235.287 0.417 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CC[C@@H](C(=O)OC)[C@@H]1C ZINC000800380237 586211843 /nfs/dbraw/zinc/21/18/43/586211843.db2.gz MRRCPLDPKZKNHL-IVZWLZJFSA-N 1 2 241.287 0.597 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CC[C@@H](C(=O)OC)[C@@H]1C ZINC000800380237 586211844 /nfs/dbraw/zinc/21/18/44/586211844.db2.gz MRRCPLDPKZKNHL-IVZWLZJFSA-N 1 2 241.287 0.597 20 30 BCEDLO CNC(=S)NN=C(C)c1cn(C)c(C)[nH+]1 ZINC000800805708 586230128 /nfs/dbraw/zinc/23/01/28/586230128.db2.gz ZKUCZSWNTZZIHQ-UHFFFAOYSA-N 1 2 225.321 0.546 20 30 BCEDLO CC#CC(=O)NCc1ccn2cc[nH+]c2c1 ZINC000801171635 586244762 /nfs/dbraw/zinc/24/47/62/586244762.db2.gz HWEQPIHRDSHCNJ-UHFFFAOYSA-N 1 2 213.240 0.974 20 30 BCEDLO C[C@H](C#N)OCC[NH+]1CCN(CC(F)F)CC1 ZINC000801916194 586276861 /nfs/dbraw/zinc/27/68/61/586276861.db2.gz UYPPHEQJNBIXMU-SNVBAGLBSA-N 1 2 247.289 0.798 20 30 BCEDLO COCC[N@H+](CCO[C@H](C)C#N)CC(=O)OC ZINC000801922747 586278042 /nfs/dbraw/zinc/27/80/42/586278042.db2.gz ZSXSSJPQYHSQNH-SNVBAGLBSA-N 1 2 244.291 0.036 20 30 BCEDLO COCC[N@@H+](CCO[C@H](C)C#N)CC(=O)OC ZINC000801922747 586278045 /nfs/dbraw/zinc/27/80/45/586278045.db2.gz ZSXSSJPQYHSQNH-SNVBAGLBSA-N 1 2 244.291 0.036 20 30 BCEDLO COC(=O)[C@](C)([NH2+]CCO[C@H](C)C#N)C1CC1 ZINC000801940876 586280525 /nfs/dbraw/zinc/28/05/25/586280525.db2.gz SMLWNBYPRVWJBT-BXKDBHETSA-N 1 2 240.303 0.846 20 30 BCEDLO CCN1CC[N@H+](CCO[C@H](C)C#N)CC1=O ZINC000801941727 586280912 /nfs/dbraw/zinc/28/09/12/586280912.db2.gz VCMRFANFERTYKK-SNVBAGLBSA-N 1 2 225.292 0.079 20 30 BCEDLO CCN1CC[N@@H+](CCO[C@H](C)C#N)CC1=O ZINC000801941727 586280914 /nfs/dbraw/zinc/28/09/14/586280914.db2.gz VCMRFANFERTYKK-SNVBAGLBSA-N 1 2 225.292 0.079 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1CCOC[C@@]12CCOC2 ZINC000801953656 586283881 /nfs/dbraw/zinc/28/38/81/586283881.db2.gz SLXDTURQMBISJH-NEPJUHHUSA-N 1 2 240.303 0.406 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1CCOC[C@@]12CCOC2 ZINC000801953656 586283882 /nfs/dbraw/zinc/28/38/82/586283882.db2.gz SLXDTURQMBISJH-NEPJUHHUSA-N 1 2 240.303 0.406 20 30 BCEDLO CO[C@H](C)C(N)=[NH+]OCCO[C@@H](C)C#N ZINC000802731474 586309706 /nfs/dbraw/zinc/30/97/06/586309706.db2.gz QENZCRNMOYEQGN-JGVFFNPUSA-N 1 2 215.253 0.448 20 30 BCEDLO C#CCOCCC(=O)N[C@H]1CCc2c[nH+]cn2C1 ZINC000804333583 586390949 /nfs/dbraw/zinc/39/09/49/586390949.db2.gz MRFMJYRNRRMWBH-NSHDSACASA-N 1 2 247.298 0.354 20 30 BCEDLO C#CCCCCNC(=O)Cc1c[nH+]cn1C ZINC000807057822 586422439 /nfs/dbraw/zinc/42/24/39/586422439.db2.gz IWWCRIHTZKFXSR-UHFFFAOYSA-N 1 2 219.288 0.882 20 30 BCEDLO C=CCN1CCN(C[N@H+]2CC[C@@H](F)C2)C1=O ZINC000840102536 586446752 /nfs/dbraw/zinc/44/67/52/586446752.db2.gz NOPZHULUBGPGLX-SNVBAGLBSA-N 1 2 227.283 0.911 20 30 BCEDLO C=CCN1CCN(C[N@@H+]2CC[C@@H](F)C2)C1=O ZINC000840102536 586446754 /nfs/dbraw/zinc/44/67/54/586446754.db2.gz NOPZHULUBGPGLX-SNVBAGLBSA-N 1 2 227.283 0.911 20 30 BCEDLO O=C1C=C([NH2+]Nc2nc[nH]n2)[C@H]2CCCCN12 ZINC000807996557 586456339 /nfs/dbraw/zinc/45/63/39/586456339.db2.gz YLVHGFBNJPEIOO-MRVPVSSYSA-N 1 2 234.263 0.357 20 30 BCEDLO O=C1C=C([NH2+]Nc2nc[nH]n2)[C@@H]2CCCCN12 ZINC000807996558 586456454 /nfs/dbraw/zinc/45/64/54/586456454.db2.gz YLVHGFBNJPEIOO-QMMMGPOBSA-N 1 2 234.263 0.357 20 30 BCEDLO COC(=O)C[N@H+](C[C@H](O)CC#N)C1CCCC1 ZINC000809577233 586507627 /nfs/dbraw/zinc/50/76/27/586507627.db2.gz NHOXSTHQHJVTCG-LLVKDONJSA-N 1 2 240.303 0.679 20 30 BCEDLO COC(=O)C[N@@H+](C[C@H](O)CC#N)C1CCCC1 ZINC000809577233 586507629 /nfs/dbraw/zinc/50/76/29/586507629.db2.gz NHOXSTHQHJVTCG-LLVKDONJSA-N 1 2 240.303 0.679 20 30 BCEDLO N#CC[C@@H](O)C[N@@H+]1CC(=O)N[C@@H]2CCCC[C@@H]21 ZINC000809577602 586507980 /nfs/dbraw/zinc/50/79/80/586507980.db2.gz WISOELWNMHXLOA-MXWKQRLJSA-N 1 2 237.303 0.004 20 30 BCEDLO N#CC[C@@H](O)C[N@H+]1CC(=O)N[C@@H]2CCCC[C@@H]21 ZINC000809577602 586507982 /nfs/dbraw/zinc/50/79/82/586507982.db2.gz WISOELWNMHXLOA-MXWKQRLJSA-N 1 2 237.303 0.004 20 30 BCEDLO C#Cc1ccc(C[NH2+]Cc2nnn(C)n2)cc1 ZINC000809655485 586511179 /nfs/dbraw/zinc/51/11/79/586511179.db2.gz FCIIGCWXSASNHZ-UHFFFAOYSA-N 1 2 227.271 0.481 20 30 BCEDLO CON=CC(=O)N1CCC[C@H](n2cc[nH+]c2)C1 ZINC000809664561 586511471 /nfs/dbraw/zinc/51/14/71/586511471.db2.gz IZYNIEMBHVOYMW-JTQLQIEISA-N 1 2 236.275 0.679 20 30 BCEDLO CON=CC(=O)N1CC[C@H](c2[nH+]ccn2C)C1 ZINC000809735612 586515626 /nfs/dbraw/zinc/51/56/26/586515626.db2.gz MFYULWZHYASMKS-VIFPVBQESA-N 1 2 236.275 0.368 20 30 BCEDLO C#CC[C@@H]1NC(=O)N(CCCn2cc[nH+]c2)C1=O ZINC000810002449 586530354 /nfs/dbraw/zinc/53/03/54/586530354.db2.gz XQVPMHCEFMPUMN-JTQLQIEISA-N 1 2 246.270 0.217 20 30 BCEDLO N#Cc1csc(C[N@H+]2C[C@H]3C[C@@]3(CO)C2)n1 ZINC000811493877 586560032 /nfs/dbraw/zinc/56/00/32/586560032.db2.gz NRVUQLAMBWSPOF-KCJUWKMLSA-N 1 2 235.312 0.829 20 30 BCEDLO N#Cc1csc(C[N@@H+]2C[C@H]3C[C@@]3(CO)C2)n1 ZINC000811493877 586560033 /nfs/dbraw/zinc/56/00/33/586560033.db2.gz NRVUQLAMBWSPOF-KCJUWKMLSA-N 1 2 235.312 0.829 20 30 BCEDLO CN(C)c1ncc(C=[NH+]Nc2ccnn2C)n1C ZINC000811648871 586562701 /nfs/dbraw/zinc/56/27/01/586562701.db2.gz SOXGEONAZACADX-UHFFFAOYSA-N 1 2 247.306 0.088 20 30 BCEDLO C=CCNC(=S)N[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000811712899 586566242 /nfs/dbraw/zinc/56/62/42/586566242.db2.gz KTACWTFSEHITKT-QMMMGPOBSA-N 1 2 236.344 0.917 20 30 BCEDLO C=CCNC(=S)N[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000811712899 586566243 /nfs/dbraw/zinc/56/62/43/586566243.db2.gz KTACWTFSEHITKT-QMMMGPOBSA-N 1 2 236.344 0.917 20 30 BCEDLO C#CCONC(=O)c1ccc2[nH+]ccn2c1 ZINC000812785299 586584341 /nfs/dbraw/zinc/58/43/41/586584341.db2.gz YYZRPOYFIMCDND-UHFFFAOYSA-N 1 2 215.212 0.629 20 30 BCEDLO C[N@H+](CCOCCC#N)[C@@H]1CC(C)(C)OC1=O ZINC000815120636 586667396 /nfs/dbraw/zinc/66/73/96/586667396.db2.gz LGMYCXOHGBAMIL-SNVBAGLBSA-N 1 2 240.303 0.943 20 30 BCEDLO C[N@@H+](CCOCCC#N)[C@@H]1CC(C)(C)OC1=O ZINC000815120636 586667398 /nfs/dbraw/zinc/66/73/98/586667398.db2.gz LGMYCXOHGBAMIL-SNVBAGLBSA-N 1 2 240.303 0.943 20 30 BCEDLO C=CCOCCOC(=O)[C@@H]1C[N@H+](CC)CCO1 ZINC000815213838 586673917 /nfs/dbraw/zinc/67/39/17/586673917.db2.gz HHHBKLLGMWOERF-NSHDSACASA-N 1 2 243.303 0.453 20 30 BCEDLO C=CCOCCOC(=O)[C@@H]1C[N@@H+](CC)CCO1 ZINC000815213838 586673919 /nfs/dbraw/zinc/67/39/19/586673919.db2.gz HHHBKLLGMWOERF-NSHDSACASA-N 1 2 243.303 0.453 20 30 BCEDLO C#CCC(CC#C)C(=O)N1CCc2[nH]c[nH+]c2C1 ZINC000816651767 586752252 /nfs/dbraw/zinc/75/22/52/586752252.db2.gz PSLTZCQRLXNIFO-UHFFFAOYSA-N 1 2 241.294 0.957 20 30 BCEDLO C#CCC(CC#C)C(=O)N1CCc2[nH+]c[nH]c2C1 ZINC000816651767 586752253 /nfs/dbraw/zinc/75/22/53/586752253.db2.gz PSLTZCQRLXNIFO-UHFFFAOYSA-N 1 2 241.294 0.957 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@]2(C)CC2(F)F)CC1 ZINC000817534671 586810228 /nfs/dbraw/zinc/81/02/28/586810228.db2.gz ZVTHRIYIAKADNH-NSHDSACASA-N 1 2 242.269 0.809 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)/C=C\[C@H]2CCCO2)CC1 ZINC000819280258 586947819 /nfs/dbraw/zinc/94/78/19/586947819.db2.gz ZQIIHWLCSGXGGA-CFHLNLSMSA-N 1 2 248.326 0.499 20 30 BCEDLO CC(C)n1c[nH+]cc1C=NNS(C)(=O)=O ZINC000819809662 586996393 /nfs/dbraw/zinc/99/63/93/586996393.db2.gz WPXLPLQMSBOGMC-UHFFFAOYSA-N 1 2 230.293 0.347 20 30 BCEDLO C#CCNC(=O)N[C@@H]1C[C@@H](C)n2cc[nH+]c21 ZINC000820208621 587035250 /nfs/dbraw/zinc/03/52/50/587035250.db2.gz QFMBCMVQWIWSGW-RKDXNWHRSA-N 1 2 218.260 0.821 20 30 BCEDLO C#CCNC(=O)N[C@@H]1C[C@H](C)n2cc[nH+]c21 ZINC000820208619 587035426 /nfs/dbraw/zinc/03/54/26/587035426.db2.gz QFMBCMVQWIWSGW-DTWKUNHWSA-N 1 2 218.260 0.821 20 30 BCEDLO N#Cc1cnccc1C[N@@H+]1C[C@@H]2C(=O)OC[C@@H]2C1 ZINC000860167247 589085367 /nfs/dbraw/zinc/08/53/67/589085367.db2.gz DDSZWRFEPKJGIY-RYUDHWBXSA-N 1 2 243.266 0.558 20 30 BCEDLO N#Cc1cnccc1C[N@H+]1C[C@@H]2C(=O)OC[C@@H]2C1 ZINC000860167247 589085369 /nfs/dbraw/zinc/08/53/69/589085369.db2.gz DDSZWRFEPKJGIY-RYUDHWBXSA-N 1 2 243.266 0.558 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)[C@@H]1C[C@H]1c1c[nH+]c[nH]1 ZINC000822473468 587170560 /nfs/dbraw/zinc/17/05/60/587170560.db2.gz XZHYAUWCZLXROX-IVZWLZJFSA-N 1 2 217.272 0.993 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1 ZINC000822473468 587170562 /nfs/dbraw/zinc/17/05/62/587170562.db2.gz XZHYAUWCZLXROX-IVZWLZJFSA-N 1 2 217.272 0.993 20 30 BCEDLO C#CC[C@@H](CO)NC(=O)Cc1[nH]cc(CC)[nH+]1 ZINC000823053699 587200126 /nfs/dbraw/zinc/20/01/26/587200126.db2.gz TVUSUWSDLPFZJR-JTQLQIEISA-N 1 2 235.287 0.015 20 30 BCEDLO C#C[C@H](CO)NC(=O)[C@@H](CC(C)C)n1cc[nH+]c1 ZINC000823316353 587215938 /nfs/dbraw/zinc/21/59/38/587215938.db2.gz WKAQIMHEIMDHBW-VXGBXAGGSA-N 1 2 249.314 0.581 20 30 BCEDLO CC(C)C#CC(=O)NCC[N@@H+]1CCO[C@H](C)C1 ZINC000825160207 587307322 /nfs/dbraw/zinc/30/73/22/587307322.db2.gz OXXJZWIUPSONND-GFCCVEGCSA-N 1 2 238.331 0.483 20 30 BCEDLO CC(C)C#CC(=O)NCC[N@H+]1CCO[C@H](C)C1 ZINC000825160207 587307323 /nfs/dbraw/zinc/30/73/23/587307323.db2.gz OXXJZWIUPSONND-GFCCVEGCSA-N 1 2 238.331 0.483 20 30 BCEDLO C=C[C@H](CO)NC(=O)/C=C\c1cn(C)c[nH+]1 ZINC000826588489 587356048 /nfs/dbraw/zinc/35/60/48/587356048.db2.gz ZUBPWETWQXRFQW-XRVBUDJMSA-N 1 2 221.260 0.096 20 30 BCEDLO Cn1c[nH+]cc1[C@@H]1C[C@H]1C(=O)N[C@@H](C#N)C1CC1 ZINC000826937628 587366118 /nfs/dbraw/zinc/36/61/18/587366118.db2.gz QHNTXGXNOQITEA-MXWKQRLJSA-N 1 2 244.298 0.942 20 30 BCEDLO N#C[C@H](NC(=O)[C@H]1CCc2c[nH+]cn2C1)C1CC1 ZINC000826937862 587366188 /nfs/dbraw/zinc/36/61/88/587366188.db2.gz WACQCGIRQBMFPL-JQWIXIFHSA-N 1 2 244.298 0.864 20 30 BCEDLO C#CCCNC(=O)[C@@H]1C[C@H]1c1c[nH+]cn1C ZINC000827687616 587396238 /nfs/dbraw/zinc/39/62/38/587396238.db2.gz RLTRWABDRCGINM-NXEZZACHSA-N 1 2 217.272 0.663 20 30 BCEDLO C[C@H](C#N)C(=O)Nc1cc2n(n1)CC[N@H+](C)C2 ZINC000829447249 587497305 /nfs/dbraw/zinc/49/73/05/587497305.db2.gz ZQZINNVDSLZSOY-MRVPVSSYSA-N 1 2 233.275 0.427 20 30 BCEDLO C[C@H](C#N)C(=O)Nc1cc2n(n1)CC[N@@H+](C)C2 ZINC000829447249 587497306 /nfs/dbraw/zinc/49/73/06/587497306.db2.gz ZQZINNVDSLZSOY-MRVPVSSYSA-N 1 2 233.275 0.427 20 30 BCEDLO C[N@@H+]1CCn2nc(NC(=O)C(C)(C)C#N)cc2C1 ZINC000829457066 587498965 /nfs/dbraw/zinc/49/89/65/587498965.db2.gz KVLDXUIEJBHGOV-UHFFFAOYSA-N 1 2 247.302 0.817 20 30 BCEDLO C[N@H+]1CCn2nc(NC(=O)C(C)(C)C#N)cc2C1 ZINC000829457066 587498966 /nfs/dbraw/zinc/49/89/66/587498966.db2.gz KVLDXUIEJBHGOV-UHFFFAOYSA-N 1 2 247.302 0.817 20 30 BCEDLO Cc1nonc1C[N@@H+]1CC[C@](O)(CC#N)C1 ZINC000829992139 587531294 /nfs/dbraw/zinc/53/12/94/587531294.db2.gz SHNZAQDHOCZRLU-SNVBAGLBSA-N 1 2 222.248 0.229 20 30 BCEDLO Cc1nonc1C[N@H+]1CC[C@](O)(CC#N)C1 ZINC000829992139 587531296 /nfs/dbraw/zinc/53/12/96/587531296.db2.gz SHNZAQDHOCZRLU-SNVBAGLBSA-N 1 2 222.248 0.229 20 30 BCEDLO CC(C)C#CC(=O)N[C@H](C)[C@@H]1C[N@H+](C)CCO1 ZINC000830628306 587561520 /nfs/dbraw/zinc/56/15/20/587561520.db2.gz QYWMGZKZRPRBOG-NEPJUHHUSA-N 1 2 238.331 0.481 20 30 BCEDLO CC(C)C#CC(=O)N[C@H](C)[C@@H]1C[N@@H+](C)CCO1 ZINC000830628306 587561522 /nfs/dbraw/zinc/56/15/22/587561522.db2.gz QYWMGZKZRPRBOG-NEPJUHHUSA-N 1 2 238.331 0.481 20 30 BCEDLO C=C(Cl)C[N@H+]1C[C@H](O)C[C@H](C(=O)OC)C1 ZINC000830896203 587576050 /nfs/dbraw/zinc/57/60/50/587576050.db2.gz HOJHLRMQGNKCDW-DTWKUNHWSA-N 1 2 233.695 0.595 20 30 BCEDLO C=C(Cl)C[N@@H+]1C[C@H](O)C[C@H](C(=O)OC)C1 ZINC000830896203 587576051 /nfs/dbraw/zinc/57/60/51/587576051.db2.gz HOJHLRMQGNKCDW-DTWKUNHWSA-N 1 2 233.695 0.595 20 30 BCEDLO N#CC1(C[N@@H+]2CC[C@H]3COC(=O)N[C@@H]3C2)CC1 ZINC000830917147 587577417 /nfs/dbraw/zinc/57/74/17/587577417.db2.gz VTRAVMWRIBSGKV-VHSXEESVSA-N 1 2 235.287 0.720 20 30 BCEDLO N#CC1(C[N@H+]2CC[C@H]3COC(=O)N[C@@H]3C2)CC1 ZINC000830917147 587577419 /nfs/dbraw/zinc/57/74/19/587577419.db2.gz VTRAVMWRIBSGKV-VHSXEESVSA-N 1 2 235.287 0.720 20 30 BCEDLO N#Cc1nc(NC(=O)CCCCC[NH3+])[nH]c1C#N ZINC000831769148 587630649 /nfs/dbraw/zinc/63/06/49/587630649.db2.gz GWRDDVSDNREDLY-UHFFFAOYSA-N 1 2 246.274 0.611 20 30 BCEDLO C=CCONC(=O)N[C@H](C)C[NH+]1CCOCC1 ZINC000834934276 587771428 /nfs/dbraw/zinc/77/14/28/587771428.db2.gz IOUPPSGNXWTKPF-SNVBAGLBSA-N 1 2 243.307 0.124 20 30 BCEDLO CCCON=C(N)C[NH+]1CCSCC1 ZINC000121447491 587835342 /nfs/dbraw/zinc/83/53/42/587835342.db2.gz GDWLYANWPKNHCY-UHFFFAOYSA-N 1 2 217.338 0.734 20 30 BCEDLO COCC[NH+]1CCN(C(=O)C#CC2CC2)CC1 ZINC000837413692 587871164 /nfs/dbraw/zinc/87/11/64/587871164.db2.gz KUEPSLBXTPGDRC-UHFFFAOYSA-N 1 2 236.315 0.190 20 30 BCEDLO C#CCO[C@H](C)C(=O)OCc1cc[nH+]c(N)c1 ZINC000837844160 587899874 /nfs/dbraw/zinc/89/98/74/587899874.db2.gz SAAHAKAVGYDWSG-SECBINFHSA-N 1 2 234.255 0.745 20 30 BCEDLO CCn1c[nH+]cc1C=NN[C@@H](C)COC ZINC000841631777 587962646 /nfs/dbraw/zinc/96/26/46/587962646.db2.gz QZAFLOAPHDVBEP-VIFPVBQESA-N 1 2 210.281 0.861 20 30 BCEDLO C=CCOCCO[NH+]=C(N)C(C)(C)NC(C)=O ZINC000842030255 587991169 /nfs/dbraw/zinc/99/11/69/587991169.db2.gz VSVPLWDHIZKJPK-UHFFFAOYSA-N 1 2 243.307 0.602 20 30 BCEDLO C=CCOCCO[NH+]=C(N)[C@@H](C)OC ZINC000842035782 587991697 /nfs/dbraw/zinc/99/16/97/587991697.db2.gz DTCXGDYSKACFNV-MRVPVSSYSA-N 1 2 202.254 0.722 20 30 BCEDLO CCN(CCO)N=C(C)c1cn(C)c(C)[nH+]1 ZINC000842537386 588036035 /nfs/dbraw/zinc/03/60/35/588036035.db2.gz ZUCXKEJQCURQGU-UHFFFAOYSA-N 1 2 224.308 0.767 20 30 BCEDLO C=CCO[NH+]=C(N)COC[C@@H]1CCOC1 ZINC000842655998 588049961 /nfs/dbraw/zinc/04/99/61/588049961.db2.gz BBJMIEUHYIWFTG-SECBINFHSA-N 1 2 214.265 0.724 20 30 BCEDLO N#CCC[NH2+][C@@H]1COc2ccccc2[C@H]1O ZINC000843118455 588082785 /nfs/dbraw/zinc/08/27/85/588082785.db2.gz ZFFMBQSDADDYHD-ZYHUDNBSSA-N 1 2 218.256 0.984 20 30 BCEDLO C#CCONC(=O)[C@H]1CCc2c[nH+]cn2C1 ZINC000844145190 588170497 /nfs/dbraw/zinc/17/04/97/588170497.db2.gz YQTIZUAIMJMIKX-VIFPVBQESA-N 1 2 219.244 0.127 20 30 BCEDLO C#CCCCC(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000844526084 588200475 /nfs/dbraw/zinc/20/04/75/588200475.db2.gz BPAJBAKLDYHCBD-GFCCVEGCSA-N 1 2 221.304 0.750 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)C1(F)CC1 ZINC000844526495 588200592 /nfs/dbraw/zinc/20/05/92/588200592.db2.gz FVESKYFFOGLTRK-VIFPVBQESA-N 1 2 213.256 0.449 20 30 BCEDLO CO[C@H](C)CC(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000844527962 588200609 /nfs/dbraw/zinc/20/06/09/588200609.db2.gz DTUCDXSZSCGNHF-KOLCDFICSA-N 1 2 227.308 0.371 20 30 BCEDLO CS/C=C\C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000844527871 588200641 /nfs/dbraw/zinc/20/06/41/588200641.db2.gz CSFPIHKKEVGFEB-WWQCOOJYSA-N 1 2 227.333 0.823 20 30 BCEDLO CC(C)[C@@H](F)C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000844527170 588201009 /nfs/dbraw/zinc/20/10/09/588201009.db2.gz MFHPVDDPEGHANW-KOLCDFICSA-N 1 2 229.299 0.941 20 30 BCEDLO C[C@]1(C#N)CCCN(C(=O)[C@@H](O)c2c[nH+]c[nH]2)C1 ZINC000867363196 588213124 /nfs/dbraw/zinc/21/31/24/588213124.db2.gz MDWMDJPZYIERIH-CMPLNLGQSA-N 1 2 248.286 0.595 20 30 BCEDLO C#CC[C@@H]1CCC[N@@H+](Cn2nc(C)n(C)c2=O)C1 ZINC000844709233 588214772 /nfs/dbraw/zinc/21/47/72/588214772.db2.gz BPCRQDLGDQMCBW-GFCCVEGCSA-N 1 2 248.330 0.583 20 30 BCEDLO C#CC[C@@H]1CCC[N@H+](Cn2nc(C)n(C)c2=O)C1 ZINC000844709233 588214774 /nfs/dbraw/zinc/21/47/74/588214774.db2.gz BPCRQDLGDQMCBW-GFCCVEGCSA-N 1 2 248.330 0.583 20 30 BCEDLO COC[C@H](C#N)OC(=O)C[C@H](C)n1cc[nH+]c1 ZINC000845285183 588225648 /nfs/dbraw/zinc/22/56/48/588225648.db2.gz PVPXQVPSMHQSDH-UWVGGRQHSA-N 1 2 237.259 0.916 20 30 BCEDLO C#CCNC(=O)C[N@@H+](CC)Cc1ccncc1 ZINC000105904577 588229556 /nfs/dbraw/zinc/22/95/56/588229556.db2.gz VJGDIWSGGIYHGM-UHFFFAOYSA-N 1 2 231.299 0.653 20 30 BCEDLO C#CCNC(=O)C[N@H+](CC)Cc1ccncc1 ZINC000105904577 588229557 /nfs/dbraw/zinc/22/95/57/588229557.db2.gz VJGDIWSGGIYHGM-UHFFFAOYSA-N 1 2 231.299 0.653 20 30 BCEDLO NC(=O)CO[NH+]=C(N)Cc1ccc(Cl)cc1 ZINC000106067374 588248337 /nfs/dbraw/zinc/24/83/37/588248337.db2.gz CBGRWMYQWIWOFO-UHFFFAOYSA-N 1 2 241.678 0.657 20 30 BCEDLO C#CCO[C@H](C)C(=O)NC(C)(C)c1[nH]cc[nH+]1 ZINC000846248932 588262917 /nfs/dbraw/zinc/26/29/17/588262917.db2.gz ZVHYQLOYFWIYEM-SECBINFHSA-N 1 2 235.287 0.799 20 30 BCEDLO C=CC[N@@H+](CC(=O)OCC)C[C@H](O)CC ZINC000106383974 588269549 /nfs/dbraw/zinc/26/95/49/588269549.db2.gz GJLSVCIKYWQWOZ-SNVBAGLBSA-N 1 2 215.293 0.808 20 30 BCEDLO C=CC[N@H+](CC(=O)OCC)C[C@H](O)CC ZINC000106383974 588269550 /nfs/dbraw/zinc/26/95/50/588269550.db2.gz GJLSVCIKYWQWOZ-SNVBAGLBSA-N 1 2 215.293 0.808 20 30 BCEDLO C=C(C)CONC(=O)CCc1[nH]cc[nH+]1 ZINC000846535051 588271066 /nfs/dbraw/zinc/27/10/66/588271066.db2.gz NYRILJHJNUSAPE-UHFFFAOYSA-N 1 2 209.249 0.966 20 30 BCEDLO C=C[C@@H](C)ONC(=O)CN1CC[NH+](CC)CC1 ZINC000846545510 588273873 /nfs/dbraw/zinc/27/38/73/588273873.db2.gz HBXPKTBPOHBCSL-LLVKDONJSA-N 1 2 241.335 0.246 20 30 BCEDLO C=C[C@@H](C)ONC(=O)[C@@H](C)C[NH+]1CCOCC1 ZINC000846546564 588274098 /nfs/dbraw/zinc/27/40/98/588274098.db2.gz CZHWDNJQGJZICJ-WDEREUQCSA-N 1 2 242.319 0.577 20 30 BCEDLO CCN1C[C@@H](C[N@H+](C)CCC#N)OC1=O ZINC000846813804 588290932 /nfs/dbraw/zinc/29/09/32/588290932.db2.gz KVNQTTBPAIYSPC-SECBINFHSA-N 1 2 211.265 0.673 20 30 BCEDLO CCN1C[C@@H](C[N@@H+](C)CCC#N)OC1=O ZINC000846813804 588290933 /nfs/dbraw/zinc/29/09/33/588290933.db2.gz KVNQTTBPAIYSPC-SECBINFHSA-N 1 2 211.265 0.673 20 30 BCEDLO CC1(C#N)C[NH+](CCC2OCCCO2)C1 ZINC000846891282 588295936 /nfs/dbraw/zinc/29/59/36/588295936.db2.gz ZNZFDZWODOUKTO-UHFFFAOYSA-N 1 2 210.277 0.985 20 30 BCEDLO C#C[C@@H]1CCC[N@@H+]([C@@H](C)c2nnnn2C)C1 ZINC000847018721 588301812 /nfs/dbraw/zinc/30/18/12/588301812.db2.gz MEZSZEOKKRVFPH-VHSXEESVSA-N 1 2 219.292 0.616 20 30 BCEDLO C#C[C@@H]1CCC[N@H+]([C@@H](C)c2nnnn2C)C1 ZINC000847018721 588301813 /nfs/dbraw/zinc/30/18/13/588301813.db2.gz MEZSZEOKKRVFPH-VHSXEESVSA-N 1 2 219.292 0.616 20 30 BCEDLO C#C[C@H]1CCC[N@@H+]([C@@H](C)c2nnnn2C)C1 ZINC000847018719 588302209 /nfs/dbraw/zinc/30/22/09/588302209.db2.gz MEZSZEOKKRVFPH-UWVGGRQHSA-N 1 2 219.292 0.616 20 30 BCEDLO C#C[C@H]1CCC[N@H+]([C@@H](C)c2nnnn2C)C1 ZINC000847018719 588302210 /nfs/dbraw/zinc/30/22/10/588302210.db2.gz MEZSZEOKKRVFPH-UWVGGRQHSA-N 1 2 219.292 0.616 20 30 BCEDLO C#C[C@H]1CCC[N@@H+](Cc2cnn(C)n2)C1 ZINC000847020001 588302439 /nfs/dbraw/zinc/30/24/39/588302439.db2.gz UULYYTPALVGITG-JTQLQIEISA-N 1 2 204.277 0.660 20 30 BCEDLO C#C[C@H]1CCC[N@H+](Cc2cnn(C)n2)C1 ZINC000847020001 588302440 /nfs/dbraw/zinc/30/24/40/588302440.db2.gz UULYYTPALVGITG-JTQLQIEISA-N 1 2 204.277 0.660 20 30 BCEDLO C#CCN(CC#N)C(=O)[C@@H]1C[C@H]1c1c[nH+]cn1C ZINC000847176233 588308811 /nfs/dbraw/zinc/30/88/11/588308811.db2.gz BJGCOGMPDMMPRE-GHMZBOCLSA-N 1 2 242.282 0.509 20 30 BCEDLO Cc1ccc(C=NNCCCn2cc[nH+]c2)nn1 ZINC000848416686 588381679 /nfs/dbraw/zinc/38/16/79/588381679.db2.gz UXLVKAUPQCQBRH-UHFFFAOYSA-N 1 2 244.302 0.995 20 30 BCEDLO Cc1cc(C=NNCCCn2cc[nH+]c2)nn1C ZINC000848416411 588381783 /nfs/dbraw/zinc/38/17/83/588381783.db2.gz KMLPJAWNGWXNCR-UHFFFAOYSA-N 1 2 246.318 0.939 20 30 BCEDLO c1cn(CCCNN=C2COCCOC2)c[nH+]1 ZINC000848416802 588381865 /nfs/dbraw/zinc/38/18/65/588381865.db2.gz ZAJSNZOCSNVBFQ-UHFFFAOYSA-N 1 2 238.291 0.266 20 30 BCEDLO Cn1cc(C=NNCCCn2cc[nH+]c2)nn1 ZINC000848417501 588382153 /nfs/dbraw/zinc/38/21/53/588382153.db2.gz ACYGMODGUFONHX-UHFFFAOYSA-N 1 2 233.279 0.025 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1nc(C)c[nH]1)[C@@H]1CCCO1 ZINC000850251310 588532027 /nfs/dbraw/zinc/53/20/27/588532027.db2.gz RYUPEQLHVXJLHL-MNOVXSKESA-N 1 2 219.288 0.989 20 30 BCEDLO C#CCOCC[N@@H+](CC(=O)OCC)C1CC1 ZINC000851746245 588621936 /nfs/dbraw/zinc/62/19/36/588621936.db2.gz JKULEKJFPFWZOF-UHFFFAOYSA-N 1 2 225.288 0.664 20 30 BCEDLO C#CCOCC[N@H+](CC(=O)OCC)C1CC1 ZINC000851746245 588621937 /nfs/dbraw/zinc/62/19/37/588621937.db2.gz JKULEKJFPFWZOF-UHFFFAOYSA-N 1 2 225.288 0.664 20 30 BCEDLO COCC[N@H+](CCC#N)C[C@H]1CCC(=O)O1 ZINC000851797542 588629645 /nfs/dbraw/zinc/62/96/45/588629645.db2.gz KUGMOCXBKHLOGF-SNVBAGLBSA-N 1 2 226.276 0.554 20 30 BCEDLO COCC[N@@H+](CCC#N)C[C@H]1CCC(=O)O1 ZINC000851797542 588629646 /nfs/dbraw/zinc/62/96/46/588629646.db2.gz KUGMOCXBKHLOGF-SNVBAGLBSA-N 1 2 226.276 0.554 20 30 BCEDLO C#CC[N@@H+](CC)[C@@H](CCC(=O)OC)C(=O)OC ZINC000851798500 588630212 /nfs/dbraw/zinc/63/02/12/588630212.db2.gz DWKPOTPMXZVTTH-JTQLQIEISA-N 1 2 241.287 0.436 20 30 BCEDLO C#CC[N@H+](CC)[C@@H](CCC(=O)OC)C(=O)OC ZINC000851798500 588630213 /nfs/dbraw/zinc/63/02/13/588630213.db2.gz DWKPOTPMXZVTTH-JTQLQIEISA-N 1 2 241.287 0.436 20 30 BCEDLO C#CC[NH+]1CCN(Cc2cn[nH]c2)CC1 ZINC000851871189 588637227 /nfs/dbraw/zinc/63/72/27/588637227.db2.gz OJBOGIWEOXNMOA-UHFFFAOYSA-N 1 2 204.277 0.161 20 30 BCEDLO C#CCN1CC[NH+](Cc2cn[nH]c2)CC1 ZINC000851871189 588637228 /nfs/dbraw/zinc/63/72/28/588637228.db2.gz OJBOGIWEOXNMOA-UHFFFAOYSA-N 1 2 204.277 0.161 20 30 BCEDLO C#CCOCC[NH2+]C1(C(=O)OC)CCCC1 ZINC000851869920 588637302 /nfs/dbraw/zinc/63/73/02/588637302.db2.gz VIJQEIXJNHHVOJ-UHFFFAOYSA-N 1 2 225.288 0.712 20 30 BCEDLO C#CCCN1CC[NH+]([C@@H]2CCN(CC)C2=O)CC1 ZINC000851872510 588637818 /nfs/dbraw/zinc/63/78/18/588637818.db2.gz FXEBCTRESQIUMI-CYBMUJFWSA-N 1 2 249.358 0.248 20 30 BCEDLO C#CCOCC[NH2+]C(CC)(CC)C(=O)OC ZINC000851933088 588644866 /nfs/dbraw/zinc/64/48/66/588644866.db2.gz NZYXBVNHXPWRDY-UHFFFAOYSA-N 1 2 227.304 0.958 20 30 BCEDLO C#CCOCC[N@H+]1CCC[C@H](S(C)(=O)=O)C1 ZINC000851937996 588645964 /nfs/dbraw/zinc/64/59/64/588645964.db2.gz GWSUTUIDWCFPNC-NSHDSACASA-N 1 2 245.344 0.145 20 30 BCEDLO C#CCOCC[N@@H+]1CCC[C@H](S(C)(=O)=O)C1 ZINC000851937996 588645965 /nfs/dbraw/zinc/64/59/65/588645965.db2.gz GWSUTUIDWCFPNC-NSHDSACASA-N 1 2 245.344 0.145 20 30 BCEDLO C#CCOCC[N@@H+]1CCO[C@@H](C(=O)C2CC2)C1 ZINC000851947679 588646857 /nfs/dbraw/zinc/64/68/57/588646857.db2.gz XNZRJTOIGKXKFK-GFCCVEGCSA-N 1 2 237.299 0.316 20 30 BCEDLO C#CCOCC[N@H+]1CCO[C@@H](C(=O)C2CC2)C1 ZINC000851947679 588646858 /nfs/dbraw/zinc/64/68/58/588646858.db2.gz XNZRJTOIGKXKFK-GFCCVEGCSA-N 1 2 237.299 0.316 20 30 BCEDLO C#C[C@H](C)[N@H+](C)Cc1coc(S(N)(=O)=O)c1 ZINC000851990744 588653035 /nfs/dbraw/zinc/65/30/35/588653035.db2.gz VQOHAKDISUYZSL-QMMMGPOBSA-N 1 2 242.300 0.381 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)Cc1coc(S(N)(=O)=O)c1 ZINC000851990744 588653036 /nfs/dbraw/zinc/65/30/36/588653036.db2.gz VQOHAKDISUYZSL-QMMMGPOBSA-N 1 2 242.300 0.381 20 30 BCEDLO C#CCOCCN1CCn2c[nH+]cc2C1 ZINC000852062638 588658706 /nfs/dbraw/zinc/65/87/06/588658706.db2.gz JIOYONQZTXTJGW-UHFFFAOYSA-N 1 2 205.261 0.349 20 30 BCEDLO C#CCOCC[N@@H+]1CCn2cncc2C1 ZINC000852062638 588658707 /nfs/dbraw/zinc/65/87/07/588658707.db2.gz JIOYONQZTXTJGW-UHFFFAOYSA-N 1 2 205.261 0.349 20 30 BCEDLO C#CCOCC[N@H+]1CCn2cncc2C1 ZINC000852062638 588658708 /nfs/dbraw/zinc/65/87/08/588658708.db2.gz JIOYONQZTXTJGW-UHFFFAOYSA-N 1 2 205.261 0.349 20 30 BCEDLO C#C[C@@](C)(CC)[NH2+]Cc1nc(N)nc(N(C)C)n1 ZINC000852100981 588663218 /nfs/dbraw/zinc/66/32/18/588663218.db2.gz MASIZIUOHCYGTO-LBPRGKRZSA-N 1 2 248.334 0.411 20 30 BCEDLO C#CCCC[NH+]1CC(S(=O)(=O)CC)C1 ZINC000852139341 588666593 /nfs/dbraw/zinc/66/65/93/588666593.db2.gz QDUYNEAXQJRRMM-UHFFFAOYSA-N 1 2 215.318 0.519 20 30 BCEDLO Cn1c[nH+]cc1CNC(=O)N1CC[C@](C)(C#N)C1 ZINC000852343715 588679093 /nfs/dbraw/zinc/67/90/93/588679093.db2.gz GEUXOEJFLBBUJH-GFCCVEGCSA-N 1 2 247.302 0.865 20 30 BCEDLO C#CCNC(=O)C[NH2+][C@H](C)c1cscn1 ZINC000852420111 588681895 /nfs/dbraw/zinc/68/18/95/588681895.db2.gz OLOXHPPGHNZTLR-MRVPVSSYSA-N 1 2 223.301 0.543 20 30 BCEDLO C#CCN(C)C(=O)[C@@H]1CCn2cc(C)[nH+]c2C1 ZINC000861270780 589155301 /nfs/dbraw/zinc/15/53/01/589155301.db2.gz GXTZUCQRUPCOHD-LLVKDONJSA-N 1 2 231.299 0.846 20 30 BCEDLO O=C(C#CC1CC1)N1CCc2[nH]c[nH+]c2C1 ZINC000861763149 589177114 /nfs/dbraw/zinc/17/71/14/589177114.db2.gz KHRXRASQYYFNCF-UHFFFAOYSA-N 1 2 215.256 0.708 20 30 BCEDLO O=C(C#CC1CC1)N1CCc2[nH+]c[nH]c2C1 ZINC000861763149 589177115 /nfs/dbraw/zinc/17/71/15/589177115.db2.gz KHRXRASQYYFNCF-UHFFFAOYSA-N 1 2 215.256 0.708 20 30 BCEDLO C#CCO[C@H](C)C(=O)N1CCc2[nH]c[nH+]c2C1 ZINC000861763560 589177267 /nfs/dbraw/zinc/17/72/67/589177267.db2.gz UCFMMZBDGQLVMR-SECBINFHSA-N 1 2 233.271 0.333 20 30 BCEDLO C#CCO[C@H](C)C(=O)N1CCc2[nH+]c[nH]c2C1 ZINC000861763560 589177268 /nfs/dbraw/zinc/17/72/68/589177268.db2.gz UCFMMZBDGQLVMR-SECBINFHSA-N 1 2 233.271 0.333 20 30 BCEDLO C#C[C@@H]1COCCN1Cc1[nH]c(C)c(C)[nH+]1 ZINC000862393392 589208385 /nfs/dbraw/zinc/20/83/85/589208385.db2.gz QSWRLHFQPNKUER-LLVKDONJSA-N 1 2 219.288 0.861 20 30 BCEDLO C#CC[C@H]1CCN(C(=O)Cn2cc[nH+]c2)C1 ZINC000862568457 589223749 /nfs/dbraw/zinc/22/37/49/589223749.db2.gz XEOHNJKZJAVSAO-NSHDSACASA-N 1 2 217.272 0.755 20 30 BCEDLO C#CC[C@@H]1CCN(C(=O)Cc2c[nH+]cn2C)C1 ZINC000862573210 589224850 /nfs/dbraw/zinc/22/48/50/589224850.db2.gz UZTWRORTCDWKLH-LLVKDONJSA-N 1 2 231.299 0.834 20 30 BCEDLO C[N@@H+]1CCOC[C@@H]1CNC(=O)C#CC(C)(C)C ZINC000862969260 589250398 /nfs/dbraw/zinc/25/03/98/589250398.db2.gz KRKLDHMTAPCJHV-NSHDSACASA-N 1 2 238.331 0.483 20 30 BCEDLO C[N@H+]1CCOC[C@@H]1CNC(=O)C#CC(C)(C)C ZINC000862969260 589250399 /nfs/dbraw/zinc/25/03/99/589250399.db2.gz KRKLDHMTAPCJHV-NSHDSACASA-N 1 2 238.331 0.483 20 30 BCEDLO CCC(=[NH+]NC1=NCC(=O)N1)c1ccc(N)cc1 ZINC000863176386 589268785 /nfs/dbraw/zinc/26/87/85/589268785.db2.gz PBGLHQUMWAXACU-UHFFFAOYSA-N 1 2 245.286 0.458 20 30 BCEDLO COCC(COC)NN=Cc1c[nH+]c(C)n1C ZINC000863193227 589270298 /nfs/dbraw/zinc/27/02/98/589270298.db2.gz LGJIVLYTJQIQPM-UHFFFAOYSA-N 1 2 240.307 0.313 20 30 BCEDLO CON(C)C(=O)[C@H](C)[NH2+]C[C@@H](C#N)CCC#N ZINC000863588047 589302688 /nfs/dbraw/zinc/30/26/88/589302688.db2.gz ZAYYZWAJBFLXTH-VHSXEESVSA-N 1 2 238.291 0.428 20 30 BCEDLO C#CC[C@H](CCOC)NC(=O)Cc1[nH]c[nH+]c1C ZINC000863782276 589317262 /nfs/dbraw/zinc/31/72/62/589317262.db2.gz XFFMGCGHUXLZRT-LLVKDONJSA-N 1 2 249.314 0.805 20 30 BCEDLO C#CC[C@H](CCOC)NC(=O)Cc1[nH+]c[nH]c1C ZINC000863782276 589317263 /nfs/dbraw/zinc/31/72/63/589317263.db2.gz XFFMGCGHUXLZRT-LLVKDONJSA-N 1 2 249.314 0.805 20 30 BCEDLO C#CC[C@@H](CCOC)NC(=O)Cc1c[nH+]cn1C ZINC000863783848 589317636 /nfs/dbraw/zinc/31/76/36/589317636.db2.gz VKVLLTKKSCINAN-NSHDSACASA-N 1 2 249.314 0.507 20 30 BCEDLO C[NH+]1CCN(C(=O)c2coc(C#N)c2)CC1 ZINC000864381739 589356881 /nfs/dbraw/zinc/35/68/81/589356881.db2.gz HSXIRIRJRLEQPK-UHFFFAOYSA-N 1 2 219.244 0.539 20 30 BCEDLO C[C@@H](C#N)CN(C)C(=O)[C@H](O)c1c[nH+]c[nH]1 ZINC000864979757 589401834 /nfs/dbraw/zinc/40/18/34/589401834.db2.gz QMRUKQBOBUOSSN-IONNQARKSA-N 1 2 222.248 0.061 20 30 BCEDLO CCN(CC#N)C(=O)/C=C\C[NH+]1CCOCC1 ZINC000864998198 589404123 /nfs/dbraw/zinc/40/41/23/589404123.db2.gz GKNYSEGIODZEFU-ARJAWSKDSA-N 1 2 237.303 0.247 20 30 BCEDLO CN(CC#N)C(=O)[C@H]1CCC[N@H+](CC(F)F)C1 ZINC000865068570 589406045 /nfs/dbraw/zinc/40/60/45/589406045.db2.gz UARNVIXGKOIFCY-VIFPVBQESA-N 1 2 245.273 0.945 20 30 BCEDLO CN(CC#N)C(=O)[C@H]1CCC[N@@H+](CC(F)F)C1 ZINC000865068570 589406046 /nfs/dbraw/zinc/40/60/46/589406046.db2.gz UARNVIXGKOIFCY-VIFPVBQESA-N 1 2 245.273 0.945 20 30 BCEDLO C#CCC[NH+]1CCN(C(=O)c2nocc2C)CC1 ZINC000865086180 589408514 /nfs/dbraw/zinc/40/85/14/589408514.db2.gz UQEFRZQMPKUKFB-UHFFFAOYSA-N 1 2 247.298 0.764 20 30 BCEDLO C=C(C)C[C@H]1NC(=O)N(Cc2c[nH+]cn2C)C1=O ZINC000865309631 589420901 /nfs/dbraw/zinc/42/09/01/589420901.db2.gz LFHSOPPYKDKRGI-SNVBAGLBSA-N 1 2 248.286 0.807 20 30 BCEDLO N#C[C@H](NC(=O)/C=C/C[NH+]1CCOCC1)C1CC1 ZINC000865633388 589453087 /nfs/dbraw/zinc/45/30/87/589453087.db2.gz CMVAZKGIQGILET-ISUDXETCSA-N 1 2 249.314 0.293 20 30 BCEDLO C[C@@H](C#N)CNC(=O)/C=C\C[NH+]1CCOCC1 ZINC000865672924 589455726 /nfs/dbraw/zinc/45/57/26/589455726.db2.gz YOBUEKYUFRSAMC-QUCGXOGASA-N 1 2 237.303 0.151 20 30 BCEDLO C[C@H](C#N)CNC(=O)/C=C\C[NH+]1CCOCC1 ZINC000865672923 589455730 /nfs/dbraw/zinc/45/57/30/589455730.db2.gz YOBUEKYUFRSAMC-OTDNITJGSA-N 1 2 237.303 0.151 20 30 BCEDLO C#CC[C@@H](CCOC)Nc1nc(C)[nH+]c(N)n1 ZINC000865977508 589471019 /nfs/dbraw/zinc/47/10/19/589471019.db2.gz OOFACIAGPKSWRL-VIFPVBQESA-N 1 2 235.291 0.603 20 30 BCEDLO C#CC[C@@H](CCOC)Nc1nc(N)nc(C)[nH+]1 ZINC000865977508 589471020 /nfs/dbraw/zinc/47/10/20/589471020.db2.gz OOFACIAGPKSWRL-VIFPVBQESA-N 1 2 235.291 0.603 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)/C=C/C[NH+]1CCOCC1 ZINC000867839479 589536615 /nfs/dbraw/zinc/53/66/15/589536615.db2.gz CGLDEVQUGVSLKZ-BTDICHCPSA-N 1 2 236.315 0.355 20 30 BCEDLO N#CCCNC(=O)[C@H]1CCC[N@@H+](CC(F)F)C1 ZINC000867873461 589537600 /nfs/dbraw/zinc/53/76/00/589537600.db2.gz DLQKHDFPEUPVBQ-VIFPVBQESA-N 1 2 245.273 0.993 20 30 BCEDLO N#CCCNC(=O)[C@H]1CCC[N@H+](CC(F)F)C1 ZINC000867873461 589537601 /nfs/dbraw/zinc/53/76/01/589537601.db2.gz DLQKHDFPEUPVBQ-VIFPVBQESA-N 1 2 245.273 0.993 20 30 BCEDLO C#CCOCCNC(=O)N(C)Cc1[nH]cc[nH+]1 ZINC000868498022 589561237 /nfs/dbraw/zinc/56/12/37/589561237.db2.gz YYBFOZYWLZJASH-UHFFFAOYSA-N 1 2 236.275 0.201 20 30 BCEDLO C[C@H](C#N)N(C(=O)[C@@H](O)c1c[nH+]c[nH]1)C1CC1 ZINC000869254759 589594687 /nfs/dbraw/zinc/59/46/87/589594687.db2.gz VUSFEKKYRGQULE-XCBNKYQSSA-N 1 2 234.259 0.346 20 30 BCEDLO C#CC[C@@H]1CCN(C(=O)[C@H](O)c2c[nH+]c[nH]2)C1 ZINC000869393602 589602979 /nfs/dbraw/zinc/60/29/79/589602979.db2.gz OCZLKOJDRBYGGT-MWLCHTKSSA-N 1 2 233.271 0.315 20 30 BCEDLO C[N@@H+]1CC[C@H](C(=O)NOc2cccc(C#N)c2)C1 ZINC000870689933 589684136 /nfs/dbraw/zinc/68/41/36/589684136.db2.gz DVOCSKRMUJOUBR-NSHDSACASA-N 1 2 245.282 0.920 20 30 BCEDLO C[N@H+]1CC[C@H](C(=O)NOc2cccc(C#N)c2)C1 ZINC000870689933 589684138 /nfs/dbraw/zinc/68/41/38/589684138.db2.gz DVOCSKRMUJOUBR-NSHDSACASA-N 1 2 245.282 0.920 20 30 BCEDLO C#CC(=O)N1CCN(C)c2[nH+]cccc2C1 ZINC000872303127 589908320 /nfs/dbraw/zinc/90/83/20/589908320.db2.gz UUFAWVLZZNXQNV-UHFFFAOYSA-N 1 2 215.256 0.493 20 30 BCEDLO C[C@H](C#N)CNN=Cc1c[nH]c2nc[nH+]cc12 ZINC000872358837 589918563 /nfs/dbraw/zinc/91/85/63/589918563.db2.gz YKHGOBCLCRBQIW-MRVPVSSYSA-N 1 2 228.259 0.993 20 30 BCEDLO OC[C@H]1CCCN1N=Cc1c[nH]c2nc[nH+]cc12 ZINC000872385964 589929788 /nfs/dbraw/zinc/92/97/88/589929788.db2.gz VWUAQYOQYILEET-SNVBAGLBSA-N 1 2 245.286 0.700 20 30 BCEDLO C[N@H+](Cn1cnnc1)[C@@H]1CCC[C@@H]1C#N ZINC000872683450 589961414 /nfs/dbraw/zinc/96/14/14/589961414.db2.gz DPUXWHRCVGAMPP-NXEZZACHSA-N 1 2 205.265 0.860 20 30 BCEDLO C[N@@H+](Cn1cnnc1)[C@@H]1CCC[C@@H]1C#N ZINC000872683450 589961415 /nfs/dbraw/zinc/96/14/15/589961415.db2.gz DPUXWHRCVGAMPP-NXEZZACHSA-N 1 2 205.265 0.860 20 30 BCEDLO CC[C@@H]1COCC[N@@H+]1CCNC(=O)[C@@H](C)C#N ZINC000874701733 590124205 /nfs/dbraw/zinc/12/42/05/590124205.db2.gz BSFQYUWEFRMKOU-WDEREUQCSA-N 1 2 239.319 0.373 20 30 BCEDLO CC[C@@H]1COCC[N@H+]1CCNC(=O)[C@@H](C)C#N ZINC000874701733 590124207 /nfs/dbraw/zinc/12/42/07/590124207.db2.gz BSFQYUWEFRMKOU-WDEREUQCSA-N 1 2 239.319 0.373 20 30 BCEDLO C=CCONC(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000875649128 590167319 /nfs/dbraw/zinc/16/73/19/590167319.db2.gz BSXSNWIDUFDNGB-QMMMGPOBSA-N 1 2 222.248 0.225 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)Cc1cc(C(=O)OC)no1 ZINC000877480526 590336509 /nfs/dbraw/zinc/33/65/09/590336509.db2.gz YAOCGSFEFTXNTI-MRVPVSSYSA-N 1 2 222.244 0.915 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)Cc1cc(C(=O)OC)no1 ZINC000877480526 590336510 /nfs/dbraw/zinc/33/65/10/590336510.db2.gz YAOCGSFEFTXNTI-MRVPVSSYSA-N 1 2 222.244 0.915 20 30 BCEDLO C#C[C@H](C)[NH2+]Cc1cn(C[C@H]2CCCO2)nn1 ZINC000877514954 590345934 /nfs/dbraw/zinc/34/59/34/590345934.db2.gz YROGXLMJCLQTPS-CMPLNLGQSA-N 1 2 234.303 0.568 20 30 BCEDLO C#CC[C@H]([NH2+]C1CC(n2cccn2)C1)C(=O)OC ZINC000877584239 590366800 /nfs/dbraw/zinc/36/68/00/590366800.db2.gz YAAQPPIPHJGYJZ-MCIGGMRASA-N 1 2 247.298 0.741 20 30 BCEDLO COC(=O)CC[N@H+](CC#N)C[C@H]1CCCOC1 ZINC000877708983 590398288 /nfs/dbraw/zinc/39/82/88/590398288.db2.gz CFWXDYBMUOWIQS-LLVKDONJSA-N 1 2 240.303 0.802 20 30 BCEDLO COC(=O)CC[N@@H+](CC#N)C[C@H]1CCCOC1 ZINC000877708983 590398291 /nfs/dbraw/zinc/39/82/91/590398291.db2.gz CFWXDYBMUOWIQS-LLVKDONJSA-N 1 2 240.303 0.802 20 30 BCEDLO N#CCCN1CC[NH+](Cc2cnccn2)CC1 ZINC000877747801 590413306 /nfs/dbraw/zinc/41/33/06/590413306.db2.gz DFKWVCNGYRJPFL-UHFFFAOYSA-N 1 2 231.303 0.508 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@H+](C)Cc1cn[nH]c1 ZINC000878263881 590531692 /nfs/dbraw/zinc/53/16/92/590531692.db2.gz YPUJKBVJEJJYOA-JTQLQIEISA-N 1 2 223.276 0.959 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@@H+](C)Cc1cn[nH]c1 ZINC000878263881 590531694 /nfs/dbraw/zinc/53/16/94/590531694.db2.gz YPUJKBVJEJJYOA-JTQLQIEISA-N 1 2 223.276 0.959 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@@H+]1CC[C@@](F)(CO)C1 ZINC000878568294 590592969 /nfs/dbraw/zinc/59/29/69/590592969.db2.gz JPRCYEVVOGWNJU-KOLCDFICSA-N 1 2 231.267 0.510 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@H+]1CC[C@@](F)(CO)C1 ZINC000878568294 590592971 /nfs/dbraw/zinc/59/29/71/590592971.db2.gz JPRCYEVVOGWNJU-KOLCDFICSA-N 1 2 231.267 0.510 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@@H+]1CC[C@](O)(C(F)F)C1 ZINC000878669636 590607016 /nfs/dbraw/zinc/60/70/16/590607016.db2.gz JCFNDEGDVALVKX-LDYMZIIASA-N 1 2 249.257 0.806 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@H+]1CC[C@](O)(C(F)F)C1 ZINC000878669636 590607017 /nfs/dbraw/zinc/60/70/17/590607017.db2.gz JCFNDEGDVALVKX-LDYMZIIASA-N 1 2 249.257 0.806 20 30 BCEDLO C=CC[C@H]([NH2+][C@H]1C[C@H](O)C1(C)C)C(=O)OC ZINC000878674189 590607463 /nfs/dbraw/zinc/60/74/63/590607463.db2.gz ZLNVJWDUUUBBCZ-GUBZILKMSA-N 1 2 227.304 0.853 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CC[C@H](O)C(C)C ZINC000878704807 590611436 /nfs/dbraw/zinc/61/14/36/590611436.db2.gz HAWVAGVCHDRHQK-RYUDHWBXSA-N 1 2 211.305 0.727 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CC[C@H](O)C(C)C ZINC000878704807 590611437 /nfs/dbraw/zinc/61/14/37/590611437.db2.gz HAWVAGVCHDRHQK-RYUDHWBXSA-N 1 2 211.305 0.727 20 30 BCEDLO C#CC[N@@H+](CC(=O)N(C)C)C1CSC1 ZINC000878908958 590644721 /nfs/dbraw/zinc/64/47/21/590644721.db2.gz DOJMZRBKSMMEPU-UHFFFAOYSA-N 1 2 212.318 0.125 20 30 BCEDLO C#CC[N@H+](CC(=O)N(C)C)C1CSC1 ZINC000878908958 590644724 /nfs/dbraw/zinc/64/47/24/590644724.db2.gz DOJMZRBKSMMEPU-UHFFFAOYSA-N 1 2 212.318 0.125 20 30 BCEDLO C#CC[N@@H+](CC(=O)N(C)OC)C1CSC1 ZINC000878909585 590645606 /nfs/dbraw/zinc/64/56/06/590645606.db2.gz GJIQTCFWKSAWQT-UHFFFAOYSA-N 1 2 228.317 0.057 20 30 BCEDLO C#CC[N@H+](CC(=O)N(C)OC)C1CSC1 ZINC000878909585 590645609 /nfs/dbraw/zinc/64/56/09/590645609.db2.gz GJIQTCFWKSAWQT-UHFFFAOYSA-N 1 2 228.317 0.057 20 30 BCEDLO C#CC[N@@H+](C[C@H](O)C(F)(F)F)C1CSC1 ZINC000878910033 590648049 /nfs/dbraw/zinc/64/80/49/590648049.db2.gz MPQJYNGDZQQOPY-QMMMGPOBSA-N 1 2 239.262 0.960 20 30 BCEDLO C#CC[N@H+](C[C@H](O)C(F)(F)F)C1CSC1 ZINC000878910033 590648053 /nfs/dbraw/zinc/64/80/53/590648053.db2.gz MPQJYNGDZQQOPY-QMMMGPOBSA-N 1 2 239.262 0.960 20 30 BCEDLO C#CC[N@@H+](CC(=O)N1CCCC1)C1CSC1 ZINC000878911013 590648474 /nfs/dbraw/zinc/64/84/74/590648474.db2.gz DAWCLBDWSOZMCX-UHFFFAOYSA-N 1 2 238.356 0.659 20 30 BCEDLO C#CC[N@H+](CC(=O)N1CCCC1)C1CSC1 ZINC000878911013 590648475 /nfs/dbraw/zinc/64/84/75/590648475.db2.gz DAWCLBDWSOZMCX-UHFFFAOYSA-N 1 2 238.356 0.659 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@H+](C)C[C@@H]1COCCO1 ZINC000878934657 590655824 /nfs/dbraw/zinc/65/58/24/590655824.db2.gz PMSOXONBLUREEV-GHMZBOCLSA-N 1 2 243.303 0.451 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@@H+](C)C[C@@H]1COCCO1 ZINC000878934657 590655826 /nfs/dbraw/zinc/65/58/26/590655826.db2.gz PMSOXONBLUREEV-GHMZBOCLSA-N 1 2 243.303 0.451 20 30 BCEDLO N#CCC[N@H+](CC1CC1)[C@@H](C(N)=O)C1CC1 ZINC000879494883 590781027 /nfs/dbraw/zinc/78/10/27/590781027.db2.gz WCIVVTUSOMCQGT-LLVKDONJSA-N 1 2 221.304 0.876 20 30 BCEDLO N#CCC[N@@H+](CC1CC1)[C@@H](C(N)=O)C1CC1 ZINC000879494883 590781030 /nfs/dbraw/zinc/78/10/30/590781030.db2.gz WCIVVTUSOMCQGT-LLVKDONJSA-N 1 2 221.304 0.876 20 30 BCEDLO C#C[C@@H](CO)NC(=O)Nc1c(C)cc[nH+]c1C ZINC000879526438 590789864 /nfs/dbraw/zinc/78/98/64/590789864.db2.gz MDVLSHMXBQSECK-JTQLQIEISA-N 1 2 233.271 0.814 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H]2CS(=O)(=O)C[C@@H]2C1 ZINC000879930096 590890540 /nfs/dbraw/zinc/89/05/40/590890540.db2.gz CLBPFKYCPIJXCI-QWRGUYRKSA-N 1 2 227.329 0.376 20 30 BCEDLO CC#CC[N@H+]1CC[C@H]2CS(=O)(=O)C[C@@H]2C1 ZINC000879930096 590890544 /nfs/dbraw/zinc/89/05/44/590890544.db2.gz CLBPFKYCPIJXCI-QWRGUYRKSA-N 1 2 227.329 0.376 20 30 BCEDLO C[C@H](CCC#N)[NH+]1CCN([S@](C)(=N)=O)CC1 ZINC000879948226 590895747 /nfs/dbraw/zinc/89/57/47/590895747.db2.gz KBXUUMWIVZTAJH-HWPZZCPQSA-N 1 2 244.364 0.888 20 30 BCEDLO C=CCCCC[NH+](CC(=O)NC)CC(=O)NC ZINC000880153236 590946669 /nfs/dbraw/zinc/94/66/69/590946669.db2.gz KKRMLIMLOJDFTB-UHFFFAOYSA-N 1 2 241.335 0.137 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@@H]2C[C@@H]2C)CC1 ZINC000128392786 591017952 /nfs/dbraw/zinc/01/79/52/591017952.db2.gz BZQFFXPKHOAHDY-WDEREUQCSA-N 1 2 206.289 0.420 20 30 BCEDLO C[C@@](C#N)(NC(=O)C[N@@H+]1CC=C[C@H]1CO)C1CC1 ZINC000880483114 591056077 /nfs/dbraw/zinc/05/60/77/591056077.db2.gz BBUOGTHYSNMREO-AAEUAGOBSA-N 1 2 249.314 0.028 20 30 BCEDLO C[C@@](C#N)(NC(=O)C[N@H+]1CC=C[C@H]1CO)C1CC1 ZINC000880483114 591056081 /nfs/dbraw/zinc/05/60/81/591056081.db2.gz BBUOGTHYSNMREO-AAEUAGOBSA-N 1 2 249.314 0.028 20 30 BCEDLO C#CCCNC(=O)Nc1cc2n(n1)CC[N@@H+](C)C2 ZINC000880814385 591143291 /nfs/dbraw/zinc/14/32/91/591143291.db2.gz VBUNLLQXKCKMAD-UHFFFAOYSA-N 1 2 247.302 0.473 20 30 BCEDLO C#CCCNC(=O)Nc1cc2n(n1)CC[N@H+](C)C2 ZINC000880814385 591143294 /nfs/dbraw/zinc/14/32/94/591143294.db2.gz VBUNLLQXKCKMAD-UHFFFAOYSA-N 1 2 247.302 0.473 20 30 BCEDLO CC#CCNC(=O)Nc1cc2n(n1)CC[N@H+](C)C2 ZINC000880820058 591143343 /nfs/dbraw/zinc/14/33/43/591143343.db2.gz LDKLLYBKKRRZHI-UHFFFAOYSA-N 1 2 247.302 0.473 20 30 BCEDLO CC#CCNC(=O)Nc1cc2n(n1)CC[N@@H+](C)C2 ZINC000880820058 591143344 /nfs/dbraw/zinc/14/33/44/591143344.db2.gz LDKLLYBKKRRZHI-UHFFFAOYSA-N 1 2 247.302 0.473 20 30 BCEDLO C=C[C@@](C)(O)c1cn(CCn2cc[nH+]c2)nn1 ZINC000881345377 591194656 /nfs/dbraw/zinc/19/46/56/591194656.db2.gz PBXUAZDOQGMOIO-LLVKDONJSA-N 1 2 233.275 0.568 20 30 BCEDLO C#CC1(F)CN(C(=O)[C@@H](C)Cc2c[nH+]c[nH]2)C1 ZINC000881938874 591280626 /nfs/dbraw/zinc/28/06/26/591280626.db2.gz ZXSVYXIBBJAQKG-VIFPVBQESA-N 1 2 235.262 0.772 20 30 BCEDLO C#CC1(F)CN(C(=O)[C@@H](C)Cc2c[nH]c[nH+]2)C1 ZINC000881938874 591280627 /nfs/dbraw/zinc/28/06/27/591280627.db2.gz ZXSVYXIBBJAQKG-VIFPVBQESA-N 1 2 235.262 0.772 20 30 BCEDLO Cc1nc(C#N)cc(-n2c[nH+]c(CCCO)c2)n1 ZINC000881953722 591283567 /nfs/dbraw/zinc/28/35/67/591283567.db2.gz DGOPSGCQWKDEDF-UHFFFAOYSA-N 1 2 243.270 0.767 20 30 BCEDLO C#CC1(NC(=O)[C@H]2C[N@H+](C)CCO2)CCCC1 ZINC000882534334 591386327 /nfs/dbraw/zinc/38/63/27/591386327.db2.gz JLFVHSDURHRUFI-LLVKDONJSA-N 1 2 236.315 0.379 20 30 BCEDLO C#CC1(NC(=O)[C@H]2C[N@@H+](C)CCO2)CCCC1 ZINC000882534334 591386332 /nfs/dbraw/zinc/38/63/32/591386332.db2.gz JLFVHSDURHRUFI-LLVKDONJSA-N 1 2 236.315 0.379 20 30 BCEDLO C=C(C)C[C@@H](CO)NC(=O)c1c[nH+]c(C)[nH]1 ZINC000882894024 591466388 /nfs/dbraw/zinc/46/63/88/591466388.db2.gz HBAARBLQZNWFSC-VIFPVBQESA-N 1 2 223.276 0.775 20 30 BCEDLO COc1cc(C#N)ccc1CO[NH+]=C(N)CO ZINC000883012184 591512557 /nfs/dbraw/zinc/51/25/57/591512557.db2.gz WXGZOGVVPAXWKH-UHFFFAOYSA-N 1 2 235.243 0.558 20 30 BCEDLO N#Cc1ccc(CCO[NH+]=C(N)CO)cc1 ZINC000883013186 591515052 /nfs/dbraw/zinc/51/50/52/591515052.db2.gz HWEFLFFTFAMDEI-UHFFFAOYSA-N 1 2 219.244 0.592 20 30 BCEDLO C#CC[C@@H]1CCN(C(=O)NCc2c[nH+]cn2C)C1 ZINC000889054713 591776693 /nfs/dbraw/zinc/77/66/93/591776693.db2.gz FQFQVPYSAPKNBW-LLVKDONJSA-N 1 2 246.314 0.975 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)c2ccncc2F)CC1 ZINC000133514077 591811025 /nfs/dbraw/zinc/81/10/25/591811025.db2.gz GLYYPCASUDIMBH-UHFFFAOYSA-N 1 2 247.273 0.612 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)NC(CC)CC ZINC000884047306 591826260 /nfs/dbraw/zinc/82/62/60/591826260.db2.gz NVWZWQZMCXLPRU-JTQLQIEISA-N 1 2 242.319 0.738 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)N(CC)C1CC1 ZINC000884077781 591845318 /nfs/dbraw/zinc/84/53/18/591845318.db2.gz XRXYCQUMCRCJMN-JTQLQIEISA-N 1 2 240.303 0.444 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)C2(C#N)CCC2)CC1 ZINC000134931707 591961666 /nfs/dbraw/zinc/96/16/66/591961666.db2.gz BGVJWXCMRCRMAR-UHFFFAOYSA-N 1 2 231.299 0.458 20 30 BCEDLO CN1CC[C@@H](O[NH+]=C(N)Cc2cccnc2)C1=O ZINC000137640006 592206838 /nfs/dbraw/zinc/20/68/38/592206838.db2.gz QUIUUIZNWLVGOJ-SNVBAGLBSA-N 1 2 248.286 0.144 20 30 BCEDLO C=C[C@](C)(O)C(=O)N1CCc2c([nH+]cn2CC)C1 ZINC000886611673 592275461 /nfs/dbraw/zinc/27/54/61/592275461.db2.gz MEDBAQWGOIVYDG-ZDUSSCGKSA-N 1 2 249.314 0.725 20 30 BCEDLO CC#CC[NH+]1CCN(c2nc(C)cc(=O)[nH]2)CC1 ZINC000886655190 592292120 /nfs/dbraw/zinc/29/21/20/592292120.db2.gz GDYISHPIZUBMCX-UHFFFAOYSA-N 1 2 246.314 0.636 20 30 BCEDLO C=CCOCC[N@H+]1CCSC[C@@H]1C(=O)OC ZINC000887077583 592435169 /nfs/dbraw/zinc/43/51/69/592435169.db2.gz PDZDGWLPNXHHPZ-SNVBAGLBSA-N 1 2 245.344 0.779 20 30 BCEDLO C=CCOCC[N@@H+]1CCSC[C@@H]1C(=O)OC ZINC000887077583 592435173 /nfs/dbraw/zinc/43/51/73/592435173.db2.gz PDZDGWLPNXHHPZ-SNVBAGLBSA-N 1 2 245.344 0.779 20 30 BCEDLO C#CCC[N@H+]1CCSC[C@H]1C(=O)OC ZINC000887075428 592436538 /nfs/dbraw/zinc/43/65/38/592436538.db2.gz DYJBPGZXSUJCAF-VIFPVBQESA-N 1 2 213.302 0.600 20 30 BCEDLO C#CCC[N@@H+]1CCSC[C@H]1C(=O)OC ZINC000887075428 592436542 /nfs/dbraw/zinc/43/65/42/592436542.db2.gz DYJBPGZXSUJCAF-VIFPVBQESA-N 1 2 213.302 0.600 20 30 BCEDLO C#CCOCC[N@H+]1CCSC[C@H]1C(=O)OC ZINC000887079715 592437299 /nfs/dbraw/zinc/43/72/99/592437299.db2.gz XXTQHKGAKKFZBG-JTQLQIEISA-N 1 2 243.328 0.227 20 30 BCEDLO C#CCOCC[N@@H+]1CCSC[C@H]1C(=O)OC ZINC000887079715 592437302 /nfs/dbraw/zinc/43/73/02/592437302.db2.gz XXTQHKGAKKFZBG-JTQLQIEISA-N 1 2 243.328 0.227 20 30 BCEDLO CC(C)C#CC(=O)NCc1cn(C)c[nH+]1 ZINC000890105020 592680935 /nfs/dbraw/zinc/68/09/35/592680935.db2.gz VLGYUNMAMGCTRR-UHFFFAOYSA-N 1 2 205.261 0.696 20 30 BCEDLO C#CCO[C@@H](C)C(=O)NCc1cn(C)c[nH+]1 ZINC000890106845 592681499 /nfs/dbraw/zinc/68/14/99/592681499.db2.gz GEMRUHXLBALHSH-VIFPVBQESA-N 1 2 221.260 0.075 20 30 BCEDLO CC[C@H](C#N)C(=O)NCc1cn(C)c[nH+]1 ZINC000890105208 592681533 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N#C[C@@H]1CCC[N@H+](C[C@@H]2CCC(=O)N2)C1 ZINC000308944249 631744957 /nfs/dbraw/zinc/74/49/57/631744957.db2.gz UAWOPNJOAGDVDH-UWVGGRQHSA-N 1 2 207.277 0.501 20 30 BCEDLO C#C[C@@H]1CCCC[N@H+]1CC(=O)NC(=O)NCC ZINC000934511004 631892908 /nfs/dbraw/zinc/89/29/08/631892908.db2.gz OMFGOFXRBFHKMV-SNVBAGLBSA-N 1 2 237.303 0.320 20 30 BCEDLO C#C[C@@H]1CCCC[N@@H+]1CC(=O)NC(=O)NCC ZINC000934511004 631892911 /nfs/dbraw/zinc/89/29/11/631892911.db2.gz OMFGOFXRBFHKMV-SNVBAGLBSA-N 1 2 237.303 0.320 20 30 BCEDLO COC(=O)[C@@H]1CCC[N@@H+]1CCO[C@H](C)C#N ZINC000309133950 631904122 /nfs/dbraw/zinc/90/41/22/631904122.db2.gz JRNCYBFMEIYSGG-ZJUUUORDSA-N 1 2 226.276 0.552 20 30 BCEDLO COC(=O)[C@@H]1CCC[N@H+]1CCO[C@H](C)C#N ZINC000309133950 631904126 /nfs/dbraw/zinc/90/41/26/631904126.db2.gz JRNCYBFMEIYSGG-ZJUUUORDSA-N 1 2 226.276 0.552 20 30 BCEDLO CC(C)OCCO[NH+]=Cc1cnc(N)nc1 ZINC000309270297 631978989 /nfs/dbraw/zinc/97/89/89/631978989.db2.gz KVDHRAAHENEDDV-UHFFFAOYSA-N 1 2 224.264 0.834 20 30 BCEDLO 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/nfs/dbraw/zinc/93/73/84/639937384.db2.gz QFWDYPBWFMLWMJ-CHWFTXMASA-N 1 2 239.319 0.512 20 30 BCEDLO C#CCN(C(=O)CCc1c[nH]c[nH+]1)C1CSC1 ZINC000912365552 640040537 /nfs/dbraw/zinc/04/05/37/640040537.db2.gz QBNGFXHGAVISDO-UHFFFAOYSA-N 1 2 249.339 0.920 20 30 BCEDLO C#CCN(C(=O)CCc1c[nH+]c[nH]1)C1CSC1 ZINC000912365552 640040541 /nfs/dbraw/zinc/04/05/41/640040541.db2.gz QBNGFXHGAVISDO-UHFFFAOYSA-N 1 2 249.339 0.920 20 30 BCEDLO C#CCN(C(=O)Cc1c[nH+]cn1C)C1CSC1 ZINC000912365650 640041167 /nfs/dbraw/zinc/04/11/67/640041167.db2.gz RLXODNTWNYZOEJ-UHFFFAOYSA-N 1 2 249.339 0.540 20 30 BCEDLO C=C1CN(C(=O)CNc2cccc[nH+]2)C1 ZINC000912446546 640077313 /nfs/dbraw/zinc/07/73/13/640077313.db2.gz UZFLWURSSJQPOW-UHFFFAOYSA-N 1 2 203.245 0.892 20 30 BCEDLO N#CC[C@@H](O)C[N@@H+]1CCO[C@@H](CCF)C1 ZINC000931258642 640118100 /nfs/dbraw/zinc/11/81/00/640118100.db2.gz FENSFUKNDWKLNQ-ZJUUUORDSA-N 1 2 216.256 0.321 20 30 BCEDLO N#CC[C@@H](O)C[N@H+]1CCO[C@@H](CCF)C1 ZINC000931258642 640118107 /nfs/dbraw/zinc/11/81/07/640118107.db2.gz FENSFUKNDWKLNQ-ZJUUUORDSA-N 1 2 216.256 0.321 20 30 BCEDLO C#C[C@H](NC(=O)Cc1c[nH]c[nH+]1)C1CCOCC1 ZINC000912692801 640168474 /nfs/dbraw/zinc/16/84/74/640168474.db2.gz MFNXBCAFRIXXAO-LBPRGKRZSA-N 1 2 247.298 0.497 20 30 BCEDLO C#CCCN(CCOC)C(=O)Cc1c[nH+]c[nH]1 ZINC000912729290 640181863 /nfs/dbraw/zinc/18/18/63/640181863.db2.gz ZDCGDFWTZGGJPS-UHFFFAOYSA-N 1 2 235.287 0.451 20 30 BCEDLO COC(=O)C12CCC(CC1)[N@@H+]2C[C@H](O)CC#N ZINC000931473434 640228223 /nfs/dbraw/zinc/22/82/23/640228223.db2.gz CKAKDZKJROAJAU-SQLBVSGCSA-N 1 2 238.287 0.431 20 30 BCEDLO COC(=O)C12CCC(CC1)[N@H+]2C[C@H](O)CC#N ZINC000931473434 640228229 /nfs/dbraw/zinc/22/82/29/640228229.db2.gz CKAKDZKJROAJAU-SQLBVSGCSA-N 1 2 238.287 0.431 20 30 BCEDLO C#CCC1(O)CC[NH+](Cc2cn(CC)nn2)CC1 ZINC000931700990 640325356 /nfs/dbraw/zinc/32/53/56/640325356.db2.gz UOTKKPUFIHSORM-UHFFFAOYSA-N 1 2 248.330 0.648 20 30 BCEDLO C#CCCCC(=O)N1CC[NH2+][C@@H](c2cn[nH]c2)C1 ZINC000913453502 640372893 /nfs/dbraw/zinc/37/28/93/640372893.db2.gz STABZPSMYFIQKY-GFCCVEGCSA-N 1 2 246.314 0.686 20 30 BCEDLO C[C@H](C#N)C(=O)N1CC[NH2+][C@H](c2cn[nH]c2)C1 ZINC000913448318 640373360 /nfs/dbraw/zinc/37/33/60/640373360.db2.gz SUJCBUCWZRXDIM-SCZZXKLOSA-N 1 2 233.275 0.042 20 30 BCEDLO C#CCC(C)(C)C(=O)N1CC[N@@H+](C)[C@H](CO)C1 ZINC000913545872 640388810 /nfs/dbraw/zinc/38/88/10/640388810.db2.gz CFCJAXFGYPNKEM-NSHDSACASA-N 1 2 238.331 0.171 20 30 BCEDLO C#CCC(C)(C)C(=O)N1CC[N@H+](C)[C@H](CO)C1 ZINC000913545872 640388822 /nfs/dbraw/zinc/38/88/22/640388822.db2.gz CFCJAXFGYPNKEM-NSHDSACASA-N 1 2 238.331 0.171 20 30 BCEDLO C=C[C@](C)(CC)C(=O)N1CC[N@H+](C)[C@@H](CO)C1 ZINC000913544870 640392406 /nfs/dbraw/zinc/39/24/06/640392406.db2.gz OIDONNQZMCXAHF-DGCLKSJQSA-N 1 2 240.347 0.724 20 30 BCEDLO C=C[C@](C)(CC)C(=O)N1CC[N@@H+](C)[C@@H](CO)C1 ZINC000913544870 640392413 /nfs/dbraw/zinc/39/24/13/640392413.db2.gz OIDONNQZMCXAHF-DGCLKSJQSA-N 1 2 240.347 0.724 20 30 BCEDLO C#CC[N@H+](CC(=O)Nc1cnccn1)C(C)C ZINC000932384359 640509740 /nfs/dbraw/zinc/50/97/40/640509740.db2.gz QBSTYOQQGQTBLJ-UHFFFAOYSA-N 1 2 232.287 0.759 20 30 BCEDLO C#CC[N@@H+](CC(=O)Nc1cnccn1)C(C)C ZINC000932384359 640509743 /nfs/dbraw/zinc/50/97/43/640509743.db2.gz QBSTYOQQGQTBLJ-UHFFFAOYSA-N 1 2 232.287 0.759 20 30 BCEDLO C=CCC[NH+]1CC(NC(=O)C(F)F)C1 ZINC001030038680 640527181 /nfs/dbraw/zinc/52/71/81/640527181.db2.gz UAZMTOWOFHSAQD-UHFFFAOYSA-N 1 2 204.220 0.628 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)c2cc[nH]c(=O)c2)C1 ZINC001030202635 640678098 /nfs/dbraw/zinc/67/80/98/640678098.db2.gz OWWVRYDZQGRDGX-UHFFFAOYSA-N 1 2 247.298 0.777 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)Cc2cccnc2)C1 ZINC001030221638 640691865 /nfs/dbraw/zinc/69/18/65/640691865.db2.gz NPCUHIFSGQDQMN-UHFFFAOYSA-N 1 2 243.310 0.448 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2nccn2CC)C1 ZINC001030261379 640713915 /nfs/dbraw/zinc/71/39/15/640713915.db2.gz JMPUFUHFGIKDTM-UHFFFAOYSA-N 1 2 246.314 0.340 20 30 BCEDLO COCC#CC[N@@H+]1CCO[C@@H]2COCC[C@@H]21 ZINC000933967441 640797334 /nfs/dbraw/zinc/79/73/34/640797334.db2.gz KHNIGKKMURRQEQ-NWDGAFQWSA-N 1 2 225.288 0.126 20 30 BCEDLO COCC#CC[N@H+]1CCO[C@@H]2COCC[C@@H]21 ZINC000933967441 640797338 /nfs/dbraw/zinc/79/73/38/640797338.db2.gz KHNIGKKMURRQEQ-NWDGAFQWSA-N 1 2 225.288 0.126 20 30 BCEDLO CC1(C#N)CC[NH+](CCS(C)(=O)=O)CC1 ZINC000227351673 640828962 /nfs/dbraw/zinc/82/89/62/640828962.db2.gz KYDWVDNEPVRGAE-UHFFFAOYSA-N 1 2 230.333 0.657 20 30 BCEDLO C#CC[N@H+]1CCC[C@@H](NC(=O)CCC(C)=O)C1 ZINC000923594419 640835397 /nfs/dbraw/zinc/83/53/97/640835397.db2.gz JZSRYVBESYMWDD-GFCCVEGCSA-N 1 2 236.315 0.569 20 30 BCEDLO C#CC[N@@H+]1CCC[C@@H](NC(=O)CCC(C)=O)C1 ZINC000923594419 640835401 /nfs/dbraw/zinc/83/54/01/640835401.db2.gz JZSRYVBESYMWDD-GFCCVEGCSA-N 1 2 236.315 0.569 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)Cc2cnc(C)o2)C1 ZINC001030436417 640858807 /nfs/dbraw/zinc/85/88/07/640858807.db2.gz IPJNFWJLDROPKE-UHFFFAOYSA-N 1 2 247.298 0.349 20 30 BCEDLO C#CC1(O)C[NH+](CCCSCCOC)C1 ZINC000934449496 641148279 /nfs/dbraw/zinc/14/82/79/641148279.db2.gz ZIVGGTKRHWCQDL-UHFFFAOYSA-N 1 2 229.345 0.436 20 30 BCEDLO C#CCNC(=O)C[N@H+]1CCOC[C@]1(C)C1CC1 ZINC000934483368 641170831 /nfs/dbraw/zinc/17/08/31/641170831.db2.gz DXGDWTGXBSNBNA-CYBMUJFWSA-N 1 2 236.315 0.237 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1CCOC[C@]1(C)C1CC1 ZINC000934483368 641170836 /nfs/dbraw/zinc/17/08/36/641170836.db2.gz DXGDWTGXBSNBNA-CYBMUJFWSA-N 1 2 236.315 0.237 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)/C=C/c2ccc[nH]2)CC1 ZINC000187933624 641175401 /nfs/dbraw/zinc/17/54/01/641175401.db2.gz GQXQVJKGWIJBGA-AATRIKPKSA-N 1 2 243.310 0.805 20 30 BCEDLO C#C[C@H]1CCCC[N@H+]1CCS(C)(=O)=O ZINC000934511127 641179153 /nfs/dbraw/zinc/17/91/53/641179153.db2.gz OYXMTTCXBKUKDB-JTQLQIEISA-N 1 2 215.318 0.519 20 30 BCEDLO C#C[C@H]1CCCC[N@@H+]1CCS(C)(=O)=O ZINC000934511127 641179158 /nfs/dbraw/zinc/17/91/58/641179158.db2.gz OYXMTTCXBKUKDB-JTQLQIEISA-N 1 2 215.318 0.519 20 30 BCEDLO C#C[C@H]1CCCC[N@H+]1Cc1nc(=O)n(C)[nH]1 ZINC000934513745 641180630 /nfs/dbraw/zinc/18/06/30/641180630.db2.gz CHOKDPCBSWKNOP-VIFPVBQESA-N 1 2 220.276 0.096 20 30 BCEDLO C#C[C@H]1CCCC[N@@H+]1Cc1nc(=O)n(C)[nH]1 ZINC000934513745 641180636 /nfs/dbraw/zinc/18/06/36/641180636.db2.gz CHOKDPCBSWKNOP-VIFPVBQESA-N 1 2 220.276 0.096 20 30 BCEDLO C#C[C@H]1CCCC[N@H+]1Cc1cn(C)nn1 ZINC000934513762 641181619 /nfs/dbraw/zinc/18/16/19/641181619.db2.gz CLZWMCDXEGFAEI-NSHDSACASA-N 1 2 204.277 0.803 20 30 BCEDLO C#C[C@H]1CCCC[N@@H+]1Cc1cn(C)nn1 ZINC000934513762 641181621 /nfs/dbraw/zinc/18/16/21/641181621.db2.gz CLZWMCDXEGFAEI-NSHDSACASA-N 1 2 204.277 0.803 20 30 BCEDLO C=CCC[NH2+][C@@](C)(Cn1cccn1)C(=O)OC ZINC000934713782 641254085 /nfs/dbraw/zinc/25/40/85/641254085.db2.gz GWDQEPRDZQBSQO-LBPRGKRZSA-N 1 2 237.303 0.981 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)[C@@H]2C[C@H](C)CO2)C1 ZINC001030700755 641279602 /nfs/dbraw/zinc/27/96/02/641279602.db2.gz ZHYAASNPLWXVQU-JQWIXIFHSA-N 1 2 238.331 0.788 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)[C@@H]2C[C@@H](C)CO2)C1 ZINC001030700345 641285691 /nfs/dbraw/zinc/28/56/91/641285691.db2.gz TZAHFGMMQWJCKT-PWSUYJOCSA-N 1 2 236.315 0.235 20 30 BCEDLO C#Cc1ccc(C(=O)NC2C[NH+](CCO)C2)cc1 ZINC001030775558 641347788 /nfs/dbraw/zinc/34/77/88/641347788.db2.gz QFTNQJJLKWUZOJ-UHFFFAOYSA-N 1 2 244.294 0.074 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)Cc2occc2C)C1 ZINC001030926052 641424827 /nfs/dbraw/zinc/42/48/27/641424827.db2.gz XHWUYJCSHXROCW-UHFFFAOYSA-N 1 2 246.310 0.954 20 30 BCEDLO C#CC[NH+]1CCN(c2ccc(C#N)cn2)CC1 ZINC000043536414 641565324 /nfs/dbraw/zinc/56/53/24/641565324.db2.gz XUCDVUGUWGCDJJ-UHFFFAOYSA-N 1 2 226.283 0.708 20 30 BCEDLO C#CC[N@H+]1CC[C@H](NC(=O)c2nc[nH]n2)C[C@H]1C ZINC000947820056 641759101 /nfs/dbraw/zinc/75/91/01/641759101.db2.gz ILQWYVMLUCSKAP-ZJUUUORDSA-N 1 2 247.302 0.021 20 30 BCEDLO C#CC[N@@H+]1CC[C@H](NC(=O)c2nc[nH]n2)C[C@H]1C ZINC000947820056 641759106 /nfs/dbraw/zinc/75/91/06/641759106.db2.gz ILQWYVMLUCSKAP-ZJUUUORDSA-N 1 2 247.302 0.021 20 30 BCEDLO C=CC[NH+]1CCN(C(=O)c2c(C)cnn2C)CC1 ZINC000949741940 641860103 /nfs/dbraw/zinc/86/01/03/641860103.db2.gz NMVFLKQFCYXJJR-UHFFFAOYSA-N 1 2 248.330 0.672 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2cn(CC)cn2)C1 ZINC001031266401 641869855 /nfs/dbraw/zinc/86/98/55/641869855.db2.gz YMPVGMVTAISMCE-UHFFFAOYSA-N 1 2 246.314 0.340 20 30 BCEDLO O=C(NO)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000916666023 641964670 /nfs/dbraw/zinc/96/46/70/641964670.db2.gz NMUJNQRNNPZVAB-UHFFFAOYSA-N 1 2 248.198 0.900 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2c[nH]cc2C)C1 ZINC001031382710 642041671 /nfs/dbraw/zinc/04/16/71/642041671.db2.gz FNTZYLXLLQKKDA-UHFFFAOYSA-N 1 2 231.299 0.760 20 30 BCEDLO C#C[C@H]1CCC[N@@H+](Cc2nc(N(C)C)no2)C1 ZINC000847022208 642400570 /nfs/dbraw/zinc/40/05/70/642400570.db2.gz SRATWVAJUNPHDD-JTQLQIEISA-N 1 2 234.303 0.981 20 30 BCEDLO C#C[C@H]1CCC[N@H+](Cc2nc(N(C)C)no2)C1 ZINC000847022208 642400571 /nfs/dbraw/zinc/40/05/71/642400571.db2.gz SRATWVAJUNPHDD-JTQLQIEISA-N 1 2 234.303 0.981 20 30 BCEDLO C#CC1(F)CN(C(=O)Cn2cc[nH+]c2)C1 ZINC000919908140 642406244 /nfs/dbraw/zinc/40/62/44/642406244.db2.gz DPTZLSJDRQFELI-UHFFFAOYSA-N 1 2 207.208 0.067 20 30 BCEDLO C=CCC[C@@H](O)C[N@H+](C)CCS(C)(=O)=O ZINC000305049121 642635322 /nfs/dbraw/zinc/63/53/22/642635322.db2.gz BVLQGNGOJBAUCH-SNVBAGLBSA-N 1 2 235.349 0.290 20 30 BCEDLO C=CCC[C@@H](O)C[N@@H+](C)CCS(C)(=O)=O ZINC000305049121 642635331 /nfs/dbraw/zinc/63/53/31/642635331.db2.gz BVLQGNGOJBAUCH-SNVBAGLBSA-N 1 2 235.349 0.290 20 30 BCEDLO N#CCN1CCC[C@@H](NC(=O)Cc2c[nH]c[nH+]2)C1 ZINC001008683333 642834168 /nfs/dbraw/zinc/83/41/68/642834168.db2.gz OJISKBYRKVSJFR-SNVBAGLBSA-N 1 2 247.302 0.056 20 30 BCEDLO N#CCN1CCC[C@H](NC(=O)Cc2c[nH]c[nH+]2)C1 ZINC001008683326 642835161 /nfs/dbraw/zinc/83/51/61/642835161.db2.gz OJISKBYRKVSJFR-JTQLQIEISA-N 1 2 247.302 0.056 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H](NC(=O)C(C)(F)F)C1 ZINC001009844857 642844030 /nfs/dbraw/zinc/84/40/30/642844030.db2.gz WVUFZQDXTQGILK-MRVPVSSYSA-N 1 2 216.231 0.465 20 30 BCEDLO C#CC[N@H+]1CC[C@@H](NC(=O)C(C)(F)F)C1 ZINC001009844857 642844028 /nfs/dbraw/zinc/84/40/28/642844028.db2.gz WVUFZQDXTQGILK-MRVPVSSYSA-N 1 2 216.231 0.465 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H](NC(=O)C(C)(F)F)C1 ZINC001009865840 642844367 /nfs/dbraw/zinc/84/43/67/642844367.db2.gz QDKPAUNLGLMPQQ-VIFPVBQESA-N 1 2 230.258 0.855 20 30 BCEDLO CC#CC[N@H+]1CC[C@H](NC(=O)C(C)(F)F)C1 ZINC001009865840 642844368 /nfs/dbraw/zinc/84/43/68/642844368.db2.gz QDKPAUNLGLMPQQ-VIFPVBQESA-N 1 2 230.258 0.855 20 30 BCEDLO C#CC[N@H+]1CC[C@@H](NC(=O)c2cc(C)no2)C1 ZINC001010153353 642853189 /nfs/dbraw/zinc/85/31/89/642853189.db2.gz NVPAVBDTSRXVDH-SNVBAGLBSA-N 1 2 233.271 0.420 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H](NC(=O)c2cc(C)no2)C1 ZINC001010153353 642853192 /nfs/dbraw/zinc/85/31/92/642853192.db2.gz NVPAVBDTSRXVDH-SNVBAGLBSA-N 1 2 233.271 0.420 20 30 BCEDLO C#CC[N@H+]1CC[C@H](NC(=O)Cn2cncc2C)C1 ZINC001015285732 642899004 /nfs/dbraw/zinc/89/90/04/642899004.db2.gz JEIAJYJCOYBLAC-LBPRGKRZSA-N 1 2 246.314 0.015 20 30 BCEDLO C#CC[N@@H+]1CC[C@H](NC(=O)Cn2cncc2C)C1 ZINC001015285732 642899008 /nfs/dbraw/zinc/89/90/08/642899008.db2.gz JEIAJYJCOYBLAC-LBPRGKRZSA-N 1 2 246.314 0.015 20 30 BCEDLO C#CC[N@H+]1CC[C@@H](NC(=O)c2nccs2)C1 ZINC001015893938 642941825 /nfs/dbraw/zinc/94/18/25/642941825.db2.gz UEXLNEKTNNJDDK-SECBINFHSA-N 1 2 235.312 0.580 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H](NC(=O)c2nccs2)C1 ZINC001015893938 642941834 /nfs/dbraw/zinc/94/18/34/642941834.db2.gz UEXLNEKTNNJDDK-SECBINFHSA-N 1 2 235.312 0.580 20 30 BCEDLO C#CC[N@H+]1C[C@H]2CC[C@@H](C1)N2C(=O)[C@@H]1C[C@H]1C ZINC001017322779 642968263 /nfs/dbraw/zinc/96/82/63/642968263.db2.gz ZODOMNMLJDDISV-FVCCEPFGSA-N 1 2 232.327 0.951 20 30 BCEDLO C#CC[N@@H+]1C[C@H]2CC[C@@H](C1)N2C(=O)[C@@H]1C[C@H]1C ZINC001017322779 642968269 /nfs/dbraw/zinc/96/82/69/642968269.db2.gz ZODOMNMLJDDISV-FVCCEPFGSA-N 1 2 232.327 0.951 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)C1CCOCC1 ZINC001032245853 643397528 /nfs/dbraw/zinc/39/75/28/643397528.db2.gz XVOKSCJUGHEKHG-STQMWFEESA-N 1 2 248.326 0.331 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)C1CCOCC1 ZINC001032245853 643397532 /nfs/dbraw/zinc/39/75/32/643397532.db2.gz XVOKSCJUGHEKHG-STQMWFEESA-N 1 2 248.326 0.331 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cnccn1 ZINC001032258534 643408115 /nfs/dbraw/zinc/40/81/15/643408115.db2.gz YPKBNYXDIHYGCP-QWRGUYRKSA-N 1 2 242.282 0.009 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cnccn1 ZINC001032258534 643408121 /nfs/dbraw/zinc/40/81/21/643408121.db2.gz YPKBNYXDIHYGCP-QWRGUYRKSA-N 1 2 242.282 0.009 20 30 BCEDLO C=CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cnccn1 ZINC001032257930 643408458 /nfs/dbraw/zinc/40/84/58/643408458.db2.gz MHWDFYIMLRCFSG-QWRGUYRKSA-N 1 2 244.298 0.561 20 30 BCEDLO C=CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cnccn1 ZINC001032257930 643408461 /nfs/dbraw/zinc/40/84/61/643408461.db2.gz MHWDFYIMLRCFSG-QWRGUYRKSA-N 1 2 244.298 0.561 20 30 BCEDLO C#CCC(C)(C)C(=O)N1CC[NH+](CCO)CC1 ZINC000185997967 643421946 /nfs/dbraw/zinc/42/19/46/643421946.db2.gz GKBXFCMNKDKORJ-UHFFFAOYSA-N 1 2 238.331 0.172 20 30 BCEDLO CC#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1ccc[nH]1 ZINC001032275419 643427788 /nfs/dbraw/zinc/42/77/88/643427788.db2.gz ANTMDTCDUNRKED-RYUDHWBXSA-N 1 2 243.310 0.937 20 30 BCEDLO CC#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1ccc[nH]1 ZINC001032275419 643427794 /nfs/dbraw/zinc/42/77/94/643427794.db2.gz ANTMDTCDUNRKED-RYUDHWBXSA-N 1 2 243.310 0.937 20 30 BCEDLO CC#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cn[nH]c1 ZINC001032294283 643462986 /nfs/dbraw/zinc/46/29/86/643462986.db2.gz JHTWVFILSOWUJK-RYUDHWBXSA-N 1 2 244.298 0.332 20 30 BCEDLO CC#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cn[nH]c1 ZINC001032294283 643462989 /nfs/dbraw/zinc/46/29/89/643462989.db2.gz JHTWVFILSOWUJK-RYUDHWBXSA-N 1 2 244.298 0.332 20 30 BCEDLO N#CCNC1CCN(C(=O)Cc2[nH]cc[nH+]2)CC1 ZINC000997122045 643586111 /nfs/dbraw/zinc/58/61/11/643586111.db2.gz CTRGPISKUQDVMK-UHFFFAOYSA-N 1 2 247.302 0.056 20 30 BCEDLO N#CCN[C@@H]1CCCN(C(=O)Cc2[nH]cc[nH+]2)C1 ZINC001000543354 643790439 /nfs/dbraw/zinc/79/04/39/643790439.db2.gz QVPAHGDDLNZELI-SNVBAGLBSA-N 1 2 247.302 0.056 20 30 BCEDLO CC#CC[NH+]1CCC(NC(=O)c2nc[nH]n2)CC1 ZINC001003815479 643949791 /nfs/dbraw/zinc/94/97/91/643949791.db2.gz FIBXTXWKNCNJTH-UHFFFAOYSA-N 1 2 247.302 0.022 20 30 BCEDLO C=CC[NH+]1CCN(C(=O)CCc2cn[nH]c2)CC1 ZINC000951584755 644259683 /nfs/dbraw/zinc/25/96/83/644259683.db2.gz RNPIZNFLWDVATP-UHFFFAOYSA-N 1 2 248.330 0.673 20 30 BCEDLO C=C(C)C[NH+]1CCN(C(=O)c2ccncn2)CC1 ZINC000952301422 644368867 /nfs/dbraw/zinc/36/88/67/644368867.db2.gz CAAMQZZINNMUOS-UHFFFAOYSA-N 1 2 246.314 0.811 20 30 BCEDLO C#CC[N@H+]1CC[C@H](NC(=O)c2onc(C)c2C)C1 ZINC001014862641 644375469 /nfs/dbraw/zinc/37/54/69/644375469.db2.gz JGUIWLSLPYUZFY-NSHDSACASA-N 1 2 247.298 0.729 20 30 BCEDLO C#CC[N@@H+]1CC[C@H](NC(=O)c2onc(C)c2C)C1 ZINC001014862641 644375470 /nfs/dbraw/zinc/37/54/70/644375470.db2.gz JGUIWLSLPYUZFY-NSHDSACASA-N 1 2 247.298 0.729 20 30 BCEDLO C=C(C)C[NH+]1CCN(C(=O)c2ncccn2)CC1 ZINC000952360342 644377458 /nfs/dbraw/zinc/37/74/58/644377458.db2.gz QJRKZJOQNQEHHM-UHFFFAOYSA-N 1 2 246.314 0.811 20 30 BCEDLO C=CC[NH+]1CCN(C(=O)[C@H]2CCO[C@@H]2C)CC1 ZINC000952419539 644387300 /nfs/dbraw/zinc/38/73/00/644387300.db2.gz XOCFCFCCUZMDIY-NEPJUHHUSA-N 1 2 238.331 0.742 20 30 BCEDLO C#CC[N@H+]1CCC[C@H](NC(=O)[C@@H]2CCC(=O)C2)C1 ZINC000923554631 644497814 /nfs/dbraw/zinc/49/78/14/644497814.db2.gz PWLKJOWUQAHCOX-NEPJUHHUSA-N 1 2 248.326 0.569 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H](NC(=O)[C@@H]2CCC(=O)C2)C1 ZINC000923554631 644497818 /nfs/dbraw/zinc/49/78/18/644497818.db2.gz PWLKJOWUQAHCOX-NEPJUHHUSA-N 1 2 248.326 0.569 20 30 BCEDLO C=CCCCN1CC[NH+](CC[S@](C)=O)CC1 ZINC000755955965 644622559 /nfs/dbraw/zinc/62/25/59/644622559.db2.gz JAFVYFGWYPGMQM-INIZCTEOSA-N 1 2 244.404 0.949 20 30 BCEDLO CC#CCN1CCN(C(=O)Cn2cc[nH+]c2)CC1 ZINC000957894038 644758189 /nfs/dbraw/zinc/75/81/89/644758189.db2.gz ZSSJXNMZVZNZRT-UHFFFAOYSA-N 1 2 246.314 0.051 20 30 BCEDLO N#CCCNC(=O)[C@H]1CCc2[nH+]ccn2C1 ZINC000787620930 644784861 /nfs/dbraw/zinc/78/48/61/644784861.db2.gz JKLYTPHVIXHCNP-VIFPVBQESA-N 1 2 218.260 0.475 20 30 BCEDLO COC(=O)C[N@H+](CCO[C@@H](C)C#N)C1CC1 ZINC000801925877 644845735 /nfs/dbraw/zinc/84/57/35/644845735.db2.gz KETGGHXZZOHRLM-VIFPVBQESA-N 1 2 226.276 0.552 20 30 BCEDLO COC(=O)C[N@@H+](CCO[C@@H](C)C#N)C1CC1 ZINC000801925877 644845741 /nfs/dbraw/zinc/84/57/41/644845741.db2.gz KETGGHXZZOHRLM-VIFPVBQESA-N 1 2 226.276 0.552 20 30 BCEDLO C[C@H]1CC(NC(=O)Cc2c[nH+]cn2C)=NO1 ZINC000807171514 644861526 /nfs/dbraw/zinc/86/15/26/644861526.db2.gz UUGMVDICRRIEQE-ZETCQYMHSA-N 1 2 222.248 0.201 20 30 BCEDLO CC(=O)N1CC[NH+](CCO[C@H](C)C#N)CC1 ZINC000304265676 644881044 /nfs/dbraw/zinc/88/10/44/644881044.db2.gz UTHXBWOJOQWDEU-SNVBAGLBSA-N 1 2 225.292 0.079 20 30 BCEDLO C#C[C@H]1CCC[N@H+](Cc2nnc3n2CCOC3)C1 ZINC000847018305 645415583 /nfs/dbraw/zinc/41/55/83/645415583.db2.gz IYWZOEALCXDVCD-NSHDSACASA-N 1 2 246.314 0.654 20 30 BCEDLO C#C[C@H]1CCC[N@@H+](Cc2nnc3n2CCOC3)C1 ZINC000847018305 645415590 /nfs/dbraw/zinc/41/55/90/645415590.db2.gz IYWZOEALCXDVCD-NSHDSACASA-N 1 2 246.314 0.654 20 30 BCEDLO N#CCCNC(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000875540697 645779187 /nfs/dbraw/zinc/77/91/87/645779187.db2.gz HHXPRQDRCJPKEH-QMMMGPOBSA-N 1 2 219.248 0.021 20 30 BCEDLO C#CCC1(O)CC[NH+](CC(=O)OCC)CC1 ZINC000880477945 645831973 /nfs/dbraw/zinc/83/19/73/645831973.db2.gz PPBZAULIJOBQBN-UHFFFAOYSA-N 1 2 225.288 0.400 20 30 BCEDLO C#CCC1(O)CC[NH+](Cc2nccc(N)n2)CC1 ZINC000880480739 645832828 /nfs/dbraw/zinc/83/28/28/645832828.db2.gz DOBPLMKWBFGODY-UHFFFAOYSA-N 1 2 246.314 0.409 20 30 BCEDLO N#CC[C@@H](O)CN1CC[NH+](Cc2ccco2)CC1 ZINC000929192406 645995640 /nfs/dbraw/zinc/99/56/40/645995640.db2.gz XALNKOJNXVGOFO-GFCCVEGCSA-N 1 2 249.314 0.672 20 30 BCEDLO C[C@H](CC#N)[N@H+](C)C[C@H](O)C1(O)CCC1 ZINC000929832936 646349411 /nfs/dbraw/zinc/34/94/11/646349411.db2.gz VWOUURCUWXCGSY-ZJUUUORDSA-N 1 2 212.293 0.496 20 30 BCEDLO C[C@H](CC#N)[N@@H+](C)C[C@H](O)C1(O)CCC1 ZINC000929832936 646349416 /nfs/dbraw/zinc/34/94/16/646349416.db2.gz VWOUURCUWXCGSY-ZJUUUORDSA-N 1 2 212.293 0.496 20 30 BCEDLO C[C@@H](CC#N)[N@H+](C)C[C@H](O)C1(O)CCC1 ZINC000929832933 646350080 /nfs/dbraw/zinc/35/00/80/646350080.db2.gz VWOUURCUWXCGSY-UWVGGRQHSA-N 1 2 212.293 0.496 20 30 BCEDLO C[C@@H](CC#N)[N@@H+](C)C[C@H](O)C1(O)CCC1 ZINC000929832933 646350086 /nfs/dbraw/zinc/35/00/86/646350086.db2.gz VWOUURCUWXCGSY-UWVGGRQHSA-N 1 2 212.293 0.496 20 30 BCEDLO CCOC(=O)C[N@H+](C[C@H](O)CC#N)C(C)(C)C ZINC000929857950 646364305 /nfs/dbraw/zinc/36/43/05/646364305.db2.gz XYXRZPPCJKSVID-SNVBAGLBSA-N 1 2 242.319 0.925 20 30 BCEDLO CCOC(=O)C[N@@H+](C[C@H](O)CC#N)C(C)(C)C ZINC000929857950 646364308 /nfs/dbraw/zinc/36/43/08/646364308.db2.gz XYXRZPPCJKSVID-SNVBAGLBSA-N 1 2 242.319 0.925 20 30 BCEDLO C=C(C)[C@@H](CO)[N@@H+]1CCc2c[nH]nc2C1 ZINC000930068154 646416582 /nfs/dbraw/zinc/41/65/82/646416582.db2.gz GIHRMCIMQJHZEA-LLVKDONJSA-N 1 2 207.277 0.705 20 30 BCEDLO C=C(C)[C@@H](CO)[N@H+]1CCc2c[nH]nc2C1 ZINC000930068154 646416586 /nfs/dbraw/zinc/41/65/86/646416586.db2.gz GIHRMCIMQJHZEA-LLVKDONJSA-N 1 2 207.277 0.705 20 30 BCEDLO C[C@@]1(C2CC2)COCC[N@@H+]1CC(=O)NCC#N ZINC000934484064 711589196 /nfs/dbraw/zinc/58/91/96/711589196.db2.gz ZNXXRGKRTJQSGP-LBPRGKRZSA-N 1 2 237.303 0.127 20 30 BCEDLO C[C@@]1(C2CC2)COCC[N@H+]1CC(=O)NCC#N ZINC000934484064 711589199 /nfs/dbraw/zinc/58/91/99/711589199.db2.gz ZNXXRGKRTJQSGP-LBPRGKRZSA-N 1 2 237.303 0.127 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1ccc[nH]1 ZINC001038052015 711818042 /nfs/dbraw/zinc/81/80/42/711818042.db2.gz MIVJQMPUZCCWND-JTQLQIEISA-N 1 2 217.272 0.452 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1ccc[nH]1 ZINC001038052015 711818044 /nfs/dbraw/zinc/81/80/44/711818044.db2.gz MIVJQMPUZCCWND-JTQLQIEISA-N 1 2 217.272 0.452 20 30 BCEDLO C#CC[C@@H](COC)[NH2+]Cc1csnn1 ZINC000716928246 712596511 /nfs/dbraw/zinc/59/65/11/712596511.db2.gz GUHMEELUCNTAAO-QMMMGPOBSA-N 1 2 211.290 0.666 20 30 BCEDLO Cn1cc(CC[N@@H+]2CCC[C@@H](C#N)C2)nn1 ZINC000932153302 712715659 /nfs/dbraw/zinc/71/56/59/712715659.db2.gz ZBBCWOUPGDEVRV-JTQLQIEISA-N 1 2 219.292 0.593 20 30 BCEDLO Cn1cc(CC[N@H+]2CCC[C@@H](C#N)C2)nn1 ZINC000932153302 712715661 /nfs/dbraw/zinc/71/56/61/712715661.db2.gz ZBBCWOUPGDEVRV-JTQLQIEISA-N 1 2 219.292 0.593 20 30 BCEDLO C#C[C@H]([NH2+]Cc1[nH]ncc1C)[C@H]1CCCO1 ZINC000393747017 710672347 /nfs/dbraw/zinc/67/23/47/710672347.db2.gz NGDQUJHHZMUAGY-CMPLNLGQSA-N 1 2 219.288 0.989 20 30 BCEDLO C#C[C@H]([NH2+]Cc1n[nH]cc1C)[C@H]1CCCO1 ZINC000393747017 710672348 /nfs/dbraw/zinc/67/23/48/710672348.db2.gz NGDQUJHHZMUAGY-CMPLNLGQSA-N 1 2 219.288 0.989 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cc[nH]c1C ZINC001038157428 710677191 /nfs/dbraw/zinc/67/71/91/710677191.db2.gz KOXVJQKOWPXSTL-LLVKDONJSA-N 1 2 231.299 0.760 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cc[nH]c1C ZINC001038157428 710677195 /nfs/dbraw/zinc/67/71/95/710677195.db2.gz KOXVJQKOWPXSTL-LLVKDONJSA-N 1 2 231.299 0.760 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@@H]1CC1(C)C ZINC001038177488 710677381 /nfs/dbraw/zinc/67/73/81/710677381.db2.gz OLQRWMWGGAFLAI-QWRGUYRKSA-N 1 2 220.316 0.856 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@@H]1CC1(C)C ZINC001038177488 710677384 /nfs/dbraw/zinc/67/73/84/710677384.db2.gz OLQRWMWGGAFLAI-QWRGUYRKSA-N 1 2 220.316 0.856 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1nn(C)cc1C ZINC001038249859 710680304 /nfs/dbraw/zinc/68/03/04/710680304.db2.gz RRDGGKIDYXGAQX-NSHDSACASA-N 1 2 246.314 0.166 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1nn(C)cc1C ZINC001038249859 710680308 /nfs/dbraw/zinc/68/03/08/710680308.db2.gz RRDGGKIDYXGAQX-NSHDSACASA-N 1 2 246.314 0.166 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1c[nH]nc1CC ZINC001038443473 710686523 /nfs/dbraw/zinc/68/65/23/710686523.db2.gz HCGSFMCMYBCCEP-SNVBAGLBSA-N 1 2 246.314 0.409 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1c[nH]nc1CC ZINC001038443473 710686526 /nfs/dbraw/zinc/68/65/26/710686526.db2.gz HCGSFMCMYBCCEP-SNVBAGLBSA-N 1 2 246.314 0.409 20 30 BCEDLO C#CCNC(=O)C[NH2+][C@H](C)c1ncc(C)s1 ZINC000381747656 710699726 /nfs/dbraw/zinc/69/97/26/710699726.db2.gz QIVDHKDBYZYHCC-SECBINFHSA-N 1 2 237.328 0.852 20 30 BCEDLO C=CC[N@H+]1CC[C@H]1CNC(=O)c1conc1C ZINC001038667420 710700133 /nfs/dbraw/zinc/70/01/33/710700133.db2.gz RQMUSTJXTLIIBH-JTQLQIEISA-N 1 2 235.287 0.973 20 30 BCEDLO C=CC[N@@H+]1CC[C@H]1CNC(=O)c1conc1C ZINC001038667420 710700138 /nfs/dbraw/zinc/70/01/38/710700138.db2.gz RQMUSTJXTLIIBH-JTQLQIEISA-N 1 2 235.287 0.973 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cccnc1C ZINC001038651570 710700426 /nfs/dbraw/zinc/70/04/26/710700426.db2.gz PFSIEABQNNNYJK-LBPRGKRZSA-N 1 2 243.310 0.827 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cccnc1C ZINC001038651570 710700429 /nfs/dbraw/zinc/70/04/29/710700429.db2.gz PFSIEABQNNNYJK-LBPRGKRZSA-N 1 2 243.310 0.827 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1ccn(C)c1C ZINC001038668686 710700821 /nfs/dbraw/zinc/70/08/21/710700821.db2.gz JXLNKEIHSHENND-GFCCVEGCSA-N 1 2 245.326 0.771 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccn(C)c1C ZINC001038668686 710700826 /nfs/dbraw/zinc/70/08/26/710700826.db2.gz JXLNKEIHSHENND-GFCCVEGCSA-N 1 2 245.326 0.771 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1nc(C)oc1C ZINC001038838826 710709203 /nfs/dbraw/zinc/70/92/03/710709203.db2.gz YLKLTDFTZZSEPM-LLVKDONJSA-N 1 2 247.298 0.729 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1nc(C)oc1C ZINC001038838826 710709207 /nfs/dbraw/zinc/70/92/07/710709207.db2.gz YLKLTDFTZZSEPM-LLVKDONJSA-N 1 2 247.298 0.729 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1ccnc(C)c1 ZINC001038828962 710711246 /nfs/dbraw/zinc/71/12/46/710711246.db2.gz GZCWFFAUSVAHSE-ZDUSSCGKSA-N 1 2 243.310 0.827 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1ccnc(C)c1 ZINC001038828962 710711247 /nfs/dbraw/zinc/71/12/47/710711247.db2.gz GZCWFFAUSVAHSE-ZDUSSCGKSA-N 1 2 243.310 0.827 20 30 BCEDLO Cn1ncc(C=[NH+]OCC(F)F)c1N ZINC000382003785 710765303 /nfs/dbraw/zinc/76/53/03/710765303.db2.gz AIKWAKBTSJCZSJ-UHFFFAOYSA-N 1 2 204.180 0.618 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)[C@@H]2C[C@@H]2C)C1 ZINC001042433510 710782951 /nfs/dbraw/zinc/78/29/51/710782951.db2.gz ZADPVGLXVFGOQO-GXSJLCMTSA-N 1 2 208.305 0.971 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)C[C@@H]2CCCO2)C1 ZINC001042492823 710788580 /nfs/dbraw/zinc/78/85/80/710788580.db2.gz ZVSXONAOUDGAGO-LBPRGKRZSA-N 1 2 238.331 0.884 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)c2cccn2C)C1 ZINC001042484960 710785509 /nfs/dbraw/zinc/78/55/09/710785509.db2.gz MMLGZNQBTZVIHR-UHFFFAOYSA-N 1 2 245.326 0.805 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)[C@@H]2CCOC2)C1 ZINC001042518146 710789348 /nfs/dbraw/zinc/78/93/48/710789348.db2.gz RUAGWRZDFBOPMK-SNVBAGLBSA-N 1 2 224.304 0.352 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)c2c[nH]c(C)n2)C1 ZINC001042543420 710791425 /nfs/dbraw/zinc/79/14/25/710791425.db2.gz PLFDHMCNVOBGKE-UHFFFAOYSA-N 1 2 246.314 0.498 20 30 BCEDLO C=C(C)C[NH+]1CC(N(C)C(=O)c2cncn2C)C1 ZINC001043238647 710805941 /nfs/dbraw/zinc/80/59/41/710805941.db2.gz JAZNIOQEDZGCKE-UHFFFAOYSA-N 1 2 248.330 0.752 20 30 BCEDLO C=C(C)C[NH+]1CC(N(C)C(=O)Cc2cnoc2)C1 ZINC001043607495 710811236 /nfs/dbraw/zinc/81/12/36/710811236.db2.gz JYNHFVUXAMEBFI-UHFFFAOYSA-N 1 2 249.314 0.936 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)c2ncccn2)C1 ZINC001044075995 710819062 /nfs/dbraw/zinc/81/90/62/710819062.db2.gz ITYMKYQDBNABHU-UHFFFAOYSA-N 1 2 244.298 0.256 20 30 BCEDLO C#CCN1CC(N(C)C(=O)Cc2[nH]c[nH+]c2C)C1 ZINC001044233050 710822061 /nfs/dbraw/zinc/82/20/61/710822061.db2.gz RGGJKHUKRLRALS-UHFFFAOYSA-N 1 2 246.314 0.036 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)c2ccc(=O)[nH]c2)C1 ZINC001044260384 710822412 /nfs/dbraw/zinc/82/24/12/710822412.db2.gz ZITYUEZFVFRAIW-UHFFFAOYSA-N 1 2 247.298 0.729 20 30 BCEDLO C#CCC[C@H](O)CNc1cc[nH+]c(C)n1 ZINC000389844529 711092677 /nfs/dbraw/zinc/09/26/77/711092677.db2.gz MHZZCZGQXYWQFS-JTQLQIEISA-N 1 2 205.261 0.393 20 30 BCEDLO Cn1ncc(C[NH2+]CC#Cc2ccccc2)n1 ZINC000389842263 711092754 /nfs/dbraw/zinc/09/27/54/711092754.db2.gz XXDHGURYVCZGKS-UHFFFAOYSA-N 1 2 226.283 0.956 20 30 BCEDLO COCC(COC)[N@@H+]1CCC[C@@H](C#N)C1 ZINC000395527908 711212180 /nfs/dbraw/zinc/21/21/80/711212180.db2.gz ZYVWMKRDDXPUAS-JTQLQIEISA-N 1 2 212.293 0.883 20 30 BCEDLO COCC(COC)[N@H+]1CCC[C@@H](C#N)C1 ZINC000395527908 711212183 /nfs/dbraw/zinc/21/21/83/711212183.db2.gz ZYVWMKRDDXPUAS-JTQLQIEISA-N 1 2 212.293 0.883 20 30 BCEDLO C=CC[N@H+]1CCO[C@@H]2CCN(C(C)=O)C[C@H]21 ZINC001074115741 711441384 /nfs/dbraw/zinc/44/13/84/711441384.db2.gz QIBSCYZGIXTXAG-VXGBXAGGSA-N 1 2 224.304 0.494 20 30 BCEDLO C=CC[N@@H+]1CCO[C@@H]2CCN(C(C)=O)C[C@H]21 ZINC001074115741 711441385 /nfs/dbraw/zinc/44/13/85/711441385.db2.gz QIBSCYZGIXTXAG-VXGBXAGGSA-N 1 2 224.304 0.494 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cnc(C)n1C ZINC001038634180 710617564 /nfs/dbraw/zinc/61/75/64/710617564.db2.gz KVOBBFBKSRIQGN-NSHDSACASA-N 1 2 246.314 0.166 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cnc(C)n1C ZINC001038634180 710617566 /nfs/dbraw/zinc/61/75/66/710617566.db2.gz KVOBBFBKSRIQGN-NSHDSACASA-N 1 2 246.314 0.166 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cc(F)c[nH]1 ZINC001038532576 710691993 /nfs/dbraw/zinc/69/19/93/710691993.db2.gz NHSXPXXZIRYGIF-LLVKDONJSA-N 1 2 249.289 0.981 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1cc(F)c[nH]1 ZINC001038532576 710691996 /nfs/dbraw/zinc/69/19/96/710691996.db2.gz NHSXPXXZIRYGIF-LLVKDONJSA-N 1 2 249.289 0.981 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)c2ccccn2)C1 ZINC001042411337 710780636 /nfs/dbraw/zinc/78/06/36/710780636.db2.gz FLMKBUFMMPUINM-UHFFFAOYSA-N 1 2 243.310 0.861 20 30 BCEDLO Cn1ncc(C[NH+]2CCC(CC#N)CC2)n1 ZINC000397120397 711377841 /nfs/dbraw/zinc/37/78/41/711377841.db2.gz MIUZXPXMFMEJIZ-UHFFFAOYSA-N 1 2 219.292 0.941 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@@H]1CC1(F)F ZINC001038229074 711556827 /nfs/dbraw/zinc/55/68/27/711556827.db2.gz IAYNEXCEJRUPMA-IUCAKERBSA-N 1 2 228.242 0.465 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@@H]1CC1(F)F ZINC001038229074 711556829 /nfs/dbraw/zinc/55/68/29/711556829.db2.gz IAYNEXCEJRUPMA-IUCAKERBSA-N 1 2 228.242 0.465 20 30 BCEDLO CN1CC[C@H]([N@H+](C)Cc2cncc(C#N)c2)C1=O ZINC000721571182 711647110 /nfs/dbraw/zinc/64/71/10/711647110.db2.gz CTHDZLNXADTYEV-LBPRGKRZSA-N 1 2 244.298 0.616 20 30 BCEDLO CN1CC[C@H]([N@@H+](C)Cc2cncc(C#N)c2)C1=O ZINC000721571182 711647111 /nfs/dbraw/zinc/64/71/11/711647111.db2.gz CTHDZLNXADTYEV-LBPRGKRZSA-N 1 2 244.298 0.616 20 30 BCEDLO C=CC[N@H+]1CC[C@H]1CNC(=O)c1cc(C)no1 ZINC001038046864 711679603 /nfs/dbraw/zinc/67/96/03/711679603.db2.gz LGDWLYMEBAHCQK-JTQLQIEISA-N 1 2 235.287 0.973 20 30 BCEDLO C=CC[N@@H+]1CC[C@H]1CNC(=O)c1cc(C)no1 ZINC001038046864 711679605 /nfs/dbraw/zinc/67/96/05/711679605.db2.gz LGDWLYMEBAHCQK-JTQLQIEISA-N 1 2 235.287 0.973 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1n[nH]c(C)c1C ZINC001038118799 711801267 /nfs/dbraw/zinc/80/12/67/711801267.db2.gz TXSJOGVIFWGDIF-LLVKDONJSA-N 1 2 246.314 0.464 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1n[nH]c(C)c1C ZINC001038118799 711801268 /nfs/dbraw/zinc/80/12/68/711801268.db2.gz TXSJOGVIFWGDIF-LLVKDONJSA-N 1 2 246.314 0.464 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)c2c[nH]nc2C)C1 ZINC001030767814 711842780 /nfs/dbraw/zinc/84/27/80/711842780.db2.gz QXIOTSVGNYOBQV-UHFFFAOYSA-N 1 2 234.303 0.708 20 30 BCEDLO C#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)[C@]2(C)C=CCC2)C1 ZINC001077527906 711860969 /nfs/dbraw/zinc/86/09/69/711860969.db2.gz SLQMWRXYDONGCU-YRGRVCCFSA-N 1 2 248.326 0.137 20 30 BCEDLO C#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)[C@]2(C)C=CCC2)C1 ZINC001077527906 711860971 /nfs/dbraw/zinc/86/09/71/711860971.db2.gz SLQMWRXYDONGCU-YRGRVCCFSA-N 1 2 248.326 0.137 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)C1(CF)CC1 ZINC001032619422 711929361 /nfs/dbraw/zinc/92/93/61/711929361.db2.gz TVDBMKZMNAUVOW-QWRGUYRKSA-N 1 2 236.290 0.654 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)C1(CF)CC1 ZINC001032619422 711929363 /nfs/dbraw/zinc/92/93/63/711929363.db2.gz TVDBMKZMNAUVOW-QWRGUYRKSA-N 1 2 236.290 0.654 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1ccnnc1 ZINC001032647089 711931348 /nfs/dbraw/zinc/93/13/48/711931348.db2.gz LEWMNJZMOKFWAO-RYUDHWBXSA-N 1 2 242.282 0.009 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1ccnnc1 ZINC001032647089 711931351 /nfs/dbraw/zinc/93/13/51/711931351.db2.gz LEWMNJZMOKFWAO-RYUDHWBXSA-N 1 2 242.282 0.009 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1cn[nH]c1 ZINC001038086095 711955663 /nfs/dbraw/zinc/95/56/63/711955663.db2.gz KMXQFXJWUSIIEM-NSHDSACASA-N 1 2 232.287 0.237 20 30 BCEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1cn[nH]c1 ZINC001038086095 711955664 /nfs/dbraw/zinc/95/56/64/711955664.db2.gz KMXQFXJWUSIIEM-NSHDSACASA-N 1 2 232.287 0.237 20 30 BCEDLO C#CC[N@H+]1CC[C@@H](N(C)C(=O)c2nccs2)C1 ZINC001033523145 712001206 /nfs/dbraw/zinc/00/12/06/712001206.db2.gz XCJLMBAUPREBTE-SNVBAGLBSA-N 1 2 249.339 0.923 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H](N(C)C(=O)c2nccs2)C1 ZINC001033523145 712001207 /nfs/dbraw/zinc/00/12/07/712001207.db2.gz XCJLMBAUPREBTE-SNVBAGLBSA-N 1 2 249.339 0.923 20 30 BCEDLO C=CC[N@@H+]1CCCC[C@@H](NC(=O)c2nc[nH]n2)C1 ZINC001034444483 712062678 /nfs/dbraw/zinc/06/26/78/712062678.db2.gz QKXGFVCMRNJKNT-SNVBAGLBSA-N 1 2 249.318 0.575 20 30 BCEDLO C=CC[N@H+]1CCCC[C@@H](NC(=O)c2nc[nH]n2)C1 ZINC001034444483 712062680 /nfs/dbraw/zinc/06/26/80/712062680.db2.gz QKXGFVCMRNJKNT-SNVBAGLBSA-N 1 2 249.318 0.575 20 30 BCEDLO C#CC1(O)CC[NH+]([C@H](C)C(=O)OC)CC1 ZINC000708142944 712183130 /nfs/dbraw/zinc/18/31/30/712183130.db2.gz QLCWQLXFICNESK-SECBINFHSA-N 1 2 211.261 0.008 20 30 BCEDLO C#CC1(O)CC[NH+](CC(=O)OCC)CC1 ZINC000708143379 712183043 /nfs/dbraw/zinc/18/30/43/712183043.db2.gz YCZCZVBBEZFIBX-UHFFFAOYSA-N 1 2 211.261 0.010 20 30 BCEDLO C#CC[N@H+]1C[C@@H](C)[C@H](NC(=O)c2nccs2)C1 ZINC001080659571 712353848 /nfs/dbraw/zinc/35/38/48/712353848.db2.gz QZWZDIOHHQDYGR-NXEZZACHSA-N 1 2 249.339 0.826 20 30 BCEDLO C#CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)c2nccs2)C1 ZINC001080659571 712353850 /nfs/dbraw/zinc/35/38/50/712353850.db2.gz QZWZDIOHHQDYGR-NXEZZACHSA-N 1 2 249.339 0.826 20 30 BCEDLO Cc1cc(NCC2(C#N)CC2)nc(N)[nH+]1 ZINC000379827894 712614908 /nfs/dbraw/zinc/61/49/08/712614908.db2.gz XSNZDOBZZLXVNH-UHFFFAOYSA-N 1 2 203.249 0.335 20 30 BCEDLO C#CC[C@@H](CO)Nc1[nH+]cnc2c1cnn2C ZINC000717814816 712681085 /nfs/dbraw/zinc/68/10/85/712681085.db2.gz ZQHXTHNPMADHBZ-QMMMGPOBSA-N 1 2 231.259 0.159 20 30 BCEDLO N#C[C@@H]1CCC[N@@H+](C[C@H](O)CC2(O)CCC2)C1 ZINC000932153249 712715833 /nfs/dbraw/zinc/71/58/33/712715833.db2.gz XWLFMIMQVFSZEY-NWDGAFQWSA-N 1 2 238.331 0.888 20 30 BCEDLO N#C[C@@H]1CCC[N@H+](C[C@H](O)CC2(O)CCC2)C1 ZINC000932153249 712715834 /nfs/dbraw/zinc/71/58/34/712715834.db2.gz XWLFMIMQVFSZEY-NWDGAFQWSA-N 1 2 238.331 0.888 20 30 BCEDLO CCOC(=O)[C@](C)(O)C[N@@H+]1CCC[C@H](C#N)C1 ZINC000932154339 712716394 /nfs/dbraw/zinc/71/63/94/712716394.db2.gz VJPKGQUELLUNLU-ZYHUDNBSSA-N 1 2 240.303 0.536 20 30 BCEDLO CCOC(=O)[C@](C)(O)C[N@H+]1CCC[C@H](C#N)C1 ZINC000932154339 712716398 /nfs/dbraw/zinc/71/63/98/712716398.db2.gz VJPKGQUELLUNLU-ZYHUDNBSSA-N 1 2 240.303 0.536 20 30 BCEDLO C[N@@H+]1CCOC[C@H]1CNC(=O)C1(C#N)CCC1 ZINC000600422280 343976528 /nfs/dbraw/zinc/97/65/28/343976528.db2.gz UJIRZICQKJGDIQ-SNVBAGLBSA-N 1 2 237.303 0.127 20 30 BCEDLO C[N@H+]1CCOC[C@H]1CNC(=O)C1(C#N)CCC1 ZINC000600422280 343976530 /nfs/dbraw/zinc/97/65/30/343976530.db2.gz UJIRZICQKJGDIQ-SNVBAGLBSA-N 1 2 237.303 0.127 20 30 BCEDLO CCc1c[nH]c(CC(=O)NCC2(C#N)CC2)[nH+]1 ZINC000602147616 349453501 /nfs/dbraw/zinc/45/35/01/349453501.db2.gz BNESCMQYUYXQMF-UHFFFAOYSA-N 1 2 232.287 0.935 20 30 BCEDLO CC[C@](C)(C#N)C(=O)NC[C@@H]1COCC[N@@H+]1C ZINC000600422167 343977302 /nfs/dbraw/zinc/97/73/02/343977302.db2.gz SJYOODHBJCOTBM-ZYHUDNBSSA-N 1 2 239.319 0.373 20 30 BCEDLO CC[C@](C)(C#N)C(=O)NC[C@@H]1COCC[N@H+]1C ZINC000600422167 343977305 /nfs/dbraw/zinc/97/73/05/343977305.db2.gz SJYOODHBJCOTBM-ZYHUDNBSSA-N 1 2 239.319 0.373 20 30 BCEDLO C[N@@H+]1CCOC[C@@H]1CNC(=O)CCCC#N ZINC000600422996 343978909 /nfs/dbraw/zinc/97/89/09/343978909.db2.gz YRLRMGHESZIFKT-JTQLQIEISA-N 1 2 225.292 0.127 20 30 BCEDLO C[N@H+]1CCOC[C@@H]1CNC(=O)CCCC#N ZINC000600422996 343978910 /nfs/dbraw/zinc/97/89/10/343978910.db2.gz YRLRMGHESZIFKT-JTQLQIEISA-N 1 2 225.292 0.127 20 30 BCEDLO N#CCCCNC(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000602289803 349495194 /nfs/dbraw/zinc/49/51/94/349495194.db2.gz PTYGMZQZHPNIHL-SECBINFHSA-N 1 2 233.275 0.411 20 30 BCEDLO N#CC1(CNC(=O)N[C@@H]2Cc3c[nH+]cn3C2)CC1 ZINC000602306021 349499152 /nfs/dbraw/zinc/49/91/52/349499152.db2.gz KKUPMLNPONDKSV-SECBINFHSA-N 1 2 245.286 0.411 20 30 BCEDLO COC1CC(C(=O)N[C@](C)(C#N)C[NH+](C)C)C1 ZINC000602333680 349509091 /nfs/dbraw/zinc/50/90/91/349509091.db2.gz OLCVWLPXLFEWSI-RTYFJBAXSA-N 1 2 239.319 0.371 20 30 BCEDLO Cc1cc(NC[C@]2(O)CCOC2)c(C#N)c[nH+]1 ZINC000398988772 398243269 /nfs/dbraw/zinc/24/32/69/398243269.db2.gz IXENLWXKPCDSON-GFCCVEGCSA-N 1 2 233.271 0.247 20 30 BCEDLO C=C[C@H]([NH2+][C@@H](C)[C@@H](C)CO)C(=O)OC ZINC000301053137 349556818 /nfs/dbraw/zinc/55/68/18/349556818.db2.gz XPKHLQSKTJMVFE-CIUDSAMLSA-N 1 2 201.266 0.321 20 30 BCEDLO Cc1[nH]c(CN2CCN(CC#N)CC2)[nH+]c1C ZINC000600115346 342672721 /nfs/dbraw/zinc/67/27/21/342672721.db2.gz ITZGZNRZVJTTDN-UHFFFAOYSA-N 1 2 233.319 0.668 20 30 BCEDLO Cc1c[nH]c(CN2CC[C@](O)(CC#N)C2)[nH+]1 ZINC000600166438 342694145 /nfs/dbraw/zinc/69/41/45/342694145.db2.gz CTXYDUUPFZPCGF-LLVKDONJSA-N 1 2 220.276 0.569 20 30 BCEDLO C#CCN(CC)C(=O)N[C@@H](C)Cn1cc[nH+]c1 ZINC000056664845 398276670 /nfs/dbraw/zinc/27/66/70/398276670.db2.gz JOTZEHAPAALNNB-NSHDSACASA-N 1 2 234.303 0.936 20 30 BCEDLO C=C[C@H](O)C(=O)NCc1cc(C)[nH+]c(C)c1 ZINC000616364563 342723161 /nfs/dbraw/zinc/72/31/61/342723161.db2.gz JWZAYLJFDUTFDG-NSHDSACASA-N 1 2 220.272 0.862 20 30 BCEDLO C[C@@H]1[NH2+]CC[C@H]1C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000583933195 342727984 /nfs/dbraw/zinc/72/79/84/342727984.db2.gz GJPFUQYLFMQVQX-NKWVEPMBSA-N 1 2 244.258 0.090 20 30 BCEDLO CC#CC[NH+]1CCN(C(=O)N2CCCC2)CC1 ZINC000607726198 342782119 /nfs/dbraw/zinc/78/21/19/342782119.db2.gz XVPHUGCYOJPLMJ-UHFFFAOYSA-N 1 2 235.331 0.843 20 30 BCEDLO C=CCN(C)C(=O)NC[C@H]1COCC[N@@H+]1C ZINC000624734109 342824328 /nfs/dbraw/zinc/82/43/28/342824328.db2.gz XUBFRNONWGKRGL-JTQLQIEISA-N 1 2 227.308 0.144 20 30 BCEDLO C=CCN(C)C(=O)NC[C@H]1COCC[N@H+]1C ZINC000624734109 342824329 /nfs/dbraw/zinc/82/43/29/342824329.db2.gz XUBFRNONWGKRGL-JTQLQIEISA-N 1 2 227.308 0.144 20 30 BCEDLO C[C@@H]1CO[C@H](CO)C[N@@H+]1Cc1cc(C#N)n(C)c1 ZINC000361556949 398294252 /nfs/dbraw/zinc/29/42/52/398294252.db2.gz MVVIUBGMBLMTSV-MFKMUULPSA-N 1 2 249.314 0.478 20 30 BCEDLO C[C@@H]1CO[C@H](CO)C[N@H+]1Cc1cc(C#N)n(C)c1 ZINC000361556949 398294256 /nfs/dbraw/zinc/29/42/56/398294256.db2.gz MVVIUBGMBLMTSV-MFKMUULPSA-N 1 2 249.314 0.478 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCO[C@@H](C(C)C)C1 ZINC000351254064 136244148 /nfs/dbraw/zinc/24/41/48/136244148.db2.gz OXOZAUNUJGTILT-LLVKDONJSA-N 1 2 226.320 0.645 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCO[C@@H](C(C)C)C1 ZINC000351254064 136244149 /nfs/dbraw/zinc/24/41/49/136244149.db2.gz OXOZAUNUJGTILT-LLVKDONJSA-N 1 2 226.320 0.645 20 30 BCEDLO C=CC[NH+]1CCN(C(=O)c2cccn2C)CC1 ZINC000642646284 398318987 /nfs/dbraw/zinc/31/89/87/398318987.db2.gz YTCGAVBGMPRFHU-UHFFFAOYSA-N 1 2 233.315 0.969 20 30 BCEDLO C[C@@H](CCC#N)C[N@@H+]1CCN2C(=O)N=NC2C1 ZINC000602618234 349640040 /nfs/dbraw/zinc/64/00/40/349640040.db2.gz RSYRPNVFAJMVPT-VIFPVBQESA-N 1 2 235.291 0.739 20 30 BCEDLO C[C@@H](CCC#N)C[N@H+]1CCN2C(=O)N=NC2C1 ZINC000602618234 349640044 /nfs/dbraw/zinc/64/00/44/349640044.db2.gz RSYRPNVFAJMVPT-VIFPVBQESA-N 1 2 235.291 0.739 20 30 BCEDLO CC(=O)C[NH+]1C[C@@H](C)N(CC#N)[C@H](C)C1 ZINC000639699228 398325217 /nfs/dbraw/zinc/32/52/17/398325217.db2.gz WYKQALLPZVCRSX-NXEZZACHSA-N 1 2 209.293 0.494 20 30 BCEDLO COC[C@@H]([NH2+]C[C@@H](C)CCC#N)C(=O)OC ZINC000602632216 349648845 /nfs/dbraw/zinc/64/88/45/349648845.db2.gz FVYPHJFXHKGPPT-VHSXEESVSA-N 1 2 228.292 0.704 20 30 BCEDLO C=CCOCC[NH2+][C@H](CC)C(=O)OC ZINC000308518458 346881009 /nfs/dbraw/zinc/88/10/09/346881009.db2.gz GKNZDOMOJRTAOA-SECBINFHSA-N 1 2 201.266 0.730 20 30 BCEDLO CO[C@H](C(=O)N[C@](C)(C#N)C[NH+](C)C)C1CC1 ZINC000580317265 346907012 /nfs/dbraw/zinc/90/70/12/346907012.db2.gz SELLXAXUIXNVHY-CMPLNLGQSA-N 1 2 239.319 0.371 20 30 BCEDLO CCn1nncc1C[NH+]1CCN(CCC#N)CC1 ZINC000602747599 349711695 /nfs/dbraw/zinc/71/16/95/349711695.db2.gz CYIAZJYZTAPDFS-UHFFFAOYSA-N 1 2 248.334 0.329 20 30 BCEDLO C#CC[NH+]1CCN(CC(=O)N[C@@H](C)CC)CC1 ZINC000045915523 342985849 /nfs/dbraw/zinc/98/58/49/342985849.db2.gz RTPZYHIXTXNMDW-LBPRGKRZSA-N 1 2 237.347 0.152 20 30 BCEDLO C#CCN1CC[NH+](CC(=O)N[C@@H](C)CC)CC1 ZINC000045915523 342985851 /nfs/dbraw/zinc/98/58/51/342985851.db2.gz RTPZYHIXTXNMDW-LBPRGKRZSA-N 1 2 237.347 0.152 20 30 BCEDLO C#CC[NH+]1CCN(c2ccc([N+](=O)[O-])nc2)CC1 ZINC000045915548 342986334 /nfs/dbraw/zinc/98/63/34/342986334.db2.gz ITHDIUUBJROLJR-UHFFFAOYSA-N 1 2 246.270 0.745 20 30 BCEDLO C[C@H](CC#N)[NH2+]CC(=O)NC[C@H]1CCCO1 ZINC000602861658 349772416 /nfs/dbraw/zinc/77/24/16/349772416.db2.gz GYSZZQXXCQQITG-NXEZZACHSA-N 1 2 225.292 0.173 20 30 BCEDLO COCCCNC(=O)[C@H](C)[NH2+][C@H](C)CC#N ZINC000602861716 349773423 /nfs/dbraw/zinc/77/34/23/349773423.db2.gz HVFYLRINPWZYOR-ZJUUUORDSA-N 1 2 227.308 0.419 20 30 BCEDLO C[C@H](CC#N)[NH2+][C@H](C)C(=O)NC(=O)NC1CC1 ZINC000602861691 349773705 /nfs/dbraw/zinc/77/37/05/349773705.db2.gz HOOBAJPXGKDURH-HTQZYQBOSA-N 1 2 238.291 0.255 20 30 BCEDLO CC(C)NC(=O)NC(=O)[C@H](C)[NH2+][C@@H](C)CC#N ZINC000602862948 349774552 /nfs/dbraw/zinc/77/45/52/349774552.db2.gz LFOMCHDCOZYJTD-IUCAKERBSA-N 1 2 240.307 0.501 20 30 BCEDLO C[C@H](CC#N)[NH2+]CC(=O)NCc1cccnc1 ZINC000602863173 349774578 /nfs/dbraw/zinc/77/45/78/349774578.db2.gz OCHUJNUXTPPWKR-SNVBAGLBSA-N 1 2 232.287 0.590 20 30 BCEDLO CCOCCNC(=O)C[NH2+][C@H](C)CC#N ZINC000602863613 349778540 /nfs/dbraw/zinc/77/85/40/349778540.db2.gz OUIGBOJDHRUGGV-SECBINFHSA-N 1 2 213.281 0.031 20 30 BCEDLO Cn1c[nH+]cc1CNC(=O)[C@@H]1COCCN1C ZINC000329744734 136262677 /nfs/dbraw/zinc/26/26/77/136262677.db2.gz XYKOZOOBSAGUNH-JTQLQIEISA-N 1 2 238.291 0.207 20 30 BCEDLO C[C@@H](CC#N)[NH2+]Cc1cc(=O)c(O)co1 ZINC000602859835 349770869 /nfs/dbraw/zinc/77/08/69/349770869.db2.gz AWYKJNPVDXAEPW-ZETCQYMHSA-N 1 2 208.217 0.737 20 30 BCEDLO C[C@@H](CC#N)[NH2+]CC(=O)NCC1CCC1 ZINC000602860391 349771505 /nfs/dbraw/zinc/77/15/05/349771505.db2.gz CVHKXIHTWDTTGK-VIFPVBQESA-N 1 2 209.293 0.794 20 30 BCEDLO CC(C)[C@](C)(C#N)NC(=O)C[NH2+][C@@H](C)CC#N ZINC000602860255 349771853 /nfs/dbraw/zinc/77/18/53/349771853.db2.gz APOJOFAVLGSXFO-JQWIXIFHSA-N 1 2 236.319 0.933 20 30 BCEDLO CCNC(=O)C[NH+]1C[C@@H](C)N(CC#N)[C@H](C)C1 ZINC000602857037 349788954 /nfs/dbraw/zinc/78/89/54/349788954.db2.gz OCBJZYQSEZXYQR-GHMZBOCLSA-N 1 2 238.335 0.041 20 30 BCEDLO C[C@]1(F)CCC[N@H+](CC(=O)NCC#N)C1 ZINC000336270172 136263741 /nfs/dbraw/zinc/26/37/41/136263741.db2.gz QNVHSOAPFFCLSP-JTQLQIEISA-N 1 2 213.256 0.450 20 30 BCEDLO C[C@]1(F)CCC[N@@H+](CC(=O)NCC#N)C1 ZINC000336270172 136263742 /nfs/dbraw/zinc/26/37/42/136263742.db2.gz QNVHSOAPFFCLSP-JTQLQIEISA-N 1 2 213.256 0.450 20 30 BCEDLO N#CC1(F)CC[NH+]([C@H]2CCCNC2=O)CC1 ZINC000352464498 136263807 /nfs/dbraw/zinc/26/38/07/136263807.db2.gz UTHBKACHNSMQBW-VIFPVBQESA-N 1 2 225.267 0.593 20 30 BCEDLO C=CCNC(=O)C[NH+]1CCC(F)(C#N)CC1 ZINC000352464027 136263820 /nfs/dbraw/zinc/26/38/20/136263820.db2.gz NTVPDTOUYGDHJT-UHFFFAOYSA-N 1 2 225.267 0.616 20 30 BCEDLO C[C@@H]([NH2+][C@@H](C)CC#N)C(=O)N(C)CCC#N ZINC000602863702 349796061 /nfs/dbraw/zinc/79/60/61/349796061.db2.gz PLZGBIAOJSYQMT-VHSXEESVSA-N 1 2 222.292 0.639 20 30 BCEDLO C=CCCCn1cc([C@@H]2COCC[NH2+]2)nn1 ZINC000640935756 362074207 /nfs/dbraw/zinc/07/42/07/362074207.db2.gz JSBCZEUKBDXKBO-NSHDSACASA-N 1 2 222.292 0.905 20 30 BCEDLO C=CCCCn1cc([C@H]2COCC[NH2+]2)nn1 ZINC000640935754 362074450 /nfs/dbraw/zinc/07/44/50/362074450.db2.gz JSBCZEUKBDXKBO-LLVKDONJSA-N 1 2 222.292 0.905 20 30 BCEDLO N#CCCC[NH+]1CCN(CC(F)(F)CO)CC1 ZINC000602869718 349800658 /nfs/dbraw/zinc/80/06/58/349800658.db2.gz OJGVQVACOYKVPD-UHFFFAOYSA-N 1 2 247.289 0.535 20 30 BCEDLO C=CCCS(=O)(=O)NCc1c[nH+]c[nH]1 ZINC000625297713 343225900 /nfs/dbraw/zinc/22/59/00/343225900.db2.gz JSYNMUWLTMCOCL-UHFFFAOYSA-N 1 2 215.278 0.405 20 30 BCEDLO C=CCCS(=O)(=O)NCc1c[nH]c[nH+]1 ZINC000625297713 343225902 /nfs/dbraw/zinc/22/59/02/343225902.db2.gz JSYNMUWLTMCOCL-UHFFFAOYSA-N 1 2 215.278 0.405 20 30 BCEDLO C=CCOCCn1cc([C@@H]2COCC[NH2+]2)nn1 ZINC000641029959 362142391 /nfs/dbraw/zinc/14/23/91/362142391.db2.gz NDDJYNANDNCIKY-NSHDSACASA-N 1 2 238.291 0.142 20 30 BCEDLO CC#CC[N@@H+]1CCC[C@H](CS(C)(=O)=O)C1 ZINC000336713768 136278310 /nfs/dbraw/zinc/27/83/10/136278310.db2.gz VSYJNXRXHOSTKN-NSHDSACASA-N 1 2 229.345 0.766 20 30 BCEDLO CC#CC[N@H+]1CCC[C@H](CS(C)(=O)=O)C1 ZINC000336713768 136278311 /nfs/dbraw/zinc/27/83/11/136278311.db2.gz VSYJNXRXHOSTKN-NSHDSACASA-N 1 2 229.345 0.766 20 30 BCEDLO C[C@@H](CC#N)[NH2+][C@@H](C)C(=O)NC1(C#N)CCC1 ZINC000602870608 349801620 /nfs/dbraw/zinc/80/16/20/349801620.db2.gz NQUHQKFCOWJYPA-UWVGGRQHSA-N 1 2 234.303 0.829 20 30 BCEDLO CC#CCN(C)c1nc(C)[nH+]c(N(C)C)n1 ZINC000338828610 136279628 /nfs/dbraw/zinc/27/96/28/136279628.db2.gz NIYYMEZNXSYXBK-UHFFFAOYSA-N 1 2 219.292 0.706 20 30 BCEDLO CC#CCN(C)c1nc(N(C)C)nc(C)[nH+]1 ZINC000338828610 136279629 /nfs/dbraw/zinc/27/96/29/136279629.db2.gz NIYYMEZNXSYXBK-UHFFFAOYSA-N 1 2 219.292 0.706 20 30 BCEDLO CC#CC[NH2+]Cc1cn(Cc2conc2C)nn1 ZINC000641048756 362159223 /nfs/dbraw/zinc/15/92/23/362159223.db2.gz BSNPAQQSVGUSEZ-UHFFFAOYSA-N 1 2 245.286 0.736 20 30 BCEDLO C[C@@H](C#N)NC(=O)CCCn1cc[nH+]c1 ZINC000609167900 343324223 /nfs/dbraw/zinc/32/42/23/343324223.db2.gz JKVMXSLLRFNZGR-VIFPVBQESA-N 1 2 206.249 0.692 20 30 BCEDLO CN(CC#N)C(=O)CCCn1cc[nH+]c1 ZINC000609169636 343324949 /nfs/dbraw/zinc/32/49/49/343324949.db2.gz WATWZJJWGOSFDO-UHFFFAOYSA-N 1 2 206.249 0.645 20 30 BCEDLO N#Cc1cnn2c1NC[C@@H](CNc1c[nH]c[nH+]1)C2 ZINC000584053646 343307510 /nfs/dbraw/zinc/30/75/10/343307510.db2.gz SUFWSODDPNQLHM-MRVPVSSYSA-N 1 2 243.274 0.632 20 30 BCEDLO CN(Cc1[nH]cc[nH+]1)C(=O)C(C)(C)C#N ZINC000070980383 343341688 /nfs/dbraw/zinc/34/16/88/343341688.db2.gz AOPUZANELWXQDP-UHFFFAOYSA-N 1 2 206.249 0.918 20 30 BCEDLO C=C(C)CCn1cc([C@@H]2COCC[NH2+]2)nn1 ZINC000641069901 362182013 /nfs/dbraw/zinc/18/20/13/362182013.db2.gz SCHYIZDEJXLPRO-NSHDSACASA-N 1 2 222.292 0.905 20 30 BCEDLO C=C(C)C[N@@H+](C)Cc1nc(CC(=O)NC)no1 ZINC000351105361 136367845 /nfs/dbraw/zinc/36/78/45/136367845.db2.gz VTMYSWSUZZEEJM-UHFFFAOYSA-N 1 2 238.291 0.366 20 30 BCEDLO C=C(C)C[N@H+](C)Cc1nc(CC(=O)NC)no1 ZINC000351105361 136367846 /nfs/dbraw/zinc/36/78/46/136367846.db2.gz VTMYSWSUZZEEJM-UHFFFAOYSA-N 1 2 238.291 0.366 20 30 BCEDLO O=C(Cn1cc[nH+]c1)N[C@H]1[C@@H]2COC[C@@H]21 ZINC000329639643 136368350 /nfs/dbraw/zinc/36/83/50/136368350.db2.gz WQVQBBNQYPWAEK-MBTKJCJQSA-N 1 2 207.233 0.484 20 30 BCEDLO COCC(=O)N1CC[NH+]([C@H](C)CCC#N)CC1 ZINC000351609339 136369944 /nfs/dbraw/zinc/36/99/44/136369944.db2.gz RHUHSRWRTNASQF-LLVKDONJSA-N 1 2 239.319 0.469 20 30 BCEDLO C=CCOCC[N@@H+]1CCO[C@H](CC(=O)OC)C1 ZINC000292779603 136375893 /nfs/dbraw/zinc/37/58/93/136375893.db2.gz KLPXLITUNGDCHY-LLVKDONJSA-N 1 2 243.303 0.453 20 30 BCEDLO C=CCOCC[N@H+]1CCO[C@H](CC(=O)OC)C1 ZINC000292779603 136375894 /nfs/dbraw/zinc/37/58/94/136375894.db2.gz KLPXLITUNGDCHY-LLVKDONJSA-N 1 2 243.303 0.453 20 30 BCEDLO N#Cc1c[nH]nc1NC(=O)CCn1cc[nH+]c1 ZINC000310390199 343469842 /nfs/dbraw/zinc/46/98/42/343469842.db2.gz KWLRPXYFSWMNLO-UHFFFAOYSA-N 1 2 230.231 0.507 20 30 BCEDLO CC[C@H]([NH2+]C1CCN(CC#N)CC1)C(=O)OC ZINC000619183466 343546598 /nfs/dbraw/zinc/54/65/98/343546598.db2.gz XIDHOMFIKFQDAA-NSHDSACASA-N 1 2 239.319 0.516 20 30 BCEDLO CC#CCCNC(=O)[C@H](C)[NH+]1CCOCC1 ZINC000580569009 365774836 /nfs/dbraw/zinc/77/48/36/365774836.db2.gz WXGZGNNCRRGESW-NSHDSACASA-N 1 2 224.304 0.237 20 30 BCEDLO Cc1c[nH+]c(C)nc1N1CCN(CC#N)CC1 ZINC000580570746 365776814 /nfs/dbraw/zinc/77/68/14/365776814.db2.gz KTDSJNFXYBHKIH-UHFFFAOYSA-N 1 2 231.303 0.739 20 30 BCEDLO N#Cc1cc(NCc2ccc(N)[nH+]c2)ncn1 ZINC000308384269 259365926 /nfs/dbraw/zinc/36/59/26/259365926.db2.gz FOQOQNVOQFRMJK-UHFFFAOYSA-N 1 2 226.243 0.938 20 30 BCEDLO Cc1cc(C#N)cnc1C(=O)N1CC[NH+](C)CC1 ZINC000580584607 365796416 /nfs/dbraw/zinc/79/64/16/365796416.db2.gz PUZUSSKVMUHNQH-UHFFFAOYSA-N 1 2 244.298 0.649 20 30 BCEDLO CCOC(=O)C[N@H+](CCOCCC#N)C1CC1 ZINC000338954321 343692699 /nfs/dbraw/zinc/69/26/99/343692699.db2.gz NFUQOGSKWVDIJA-UHFFFAOYSA-N 1 2 240.303 0.944 20 30 BCEDLO CCOC(=O)C[N@@H+](CCOCCC#N)C1CC1 ZINC000338954321 343692701 /nfs/dbraw/zinc/69/27/01/343692701.db2.gz NFUQOGSKWVDIJA-UHFFFAOYSA-N 1 2 240.303 0.944 20 30 BCEDLO CNC(=O)NC(=O)C[N@H+](C)[C@H]1CCC[C@@H]1C#N ZINC000602974968 349839090 /nfs/dbraw/zinc/83/90/90/349839090.db2.gz WIVWXNMFZRBLHZ-BDAKNGLRSA-N 1 2 238.291 0.066 20 30 BCEDLO CNC(=O)NC(=O)C[N@@H+](C)[C@H]1CCC[C@@H]1C#N ZINC000602974968 349839093 /nfs/dbraw/zinc/83/90/93/349839093.db2.gz WIVWXNMFZRBLHZ-BDAKNGLRSA-N 1 2 238.291 0.066 20 30 BCEDLO CCOC(=O)[C@@]1(C)C[N@H+](CCCC#N)CCO1 ZINC000603002216 349854345 /nfs/dbraw/zinc/85/43/45/349854345.db2.gz BPYQVRGRCDBNLD-GFCCVEGCSA-N 1 2 240.303 0.944 20 30 BCEDLO CCOC(=O)[C@@]1(C)C[N@@H+](CCCC#N)CCO1 ZINC000603002216 349854347 /nfs/dbraw/zinc/85/43/47/349854347.db2.gz BPYQVRGRCDBNLD-GFCCVEGCSA-N 1 2 240.303 0.944 20 30 BCEDLO N#Cc1c[nH]c(C(=O)NCc2c[nH+]c[nH]2)c1 ZINC000334218856 343838554 /nfs/dbraw/zinc/83/85/54/343838554.db2.gz YQWNREOMJZRFIB-UHFFFAOYSA-N 1 2 215.216 0.539 20 30 BCEDLO N#Cc1c[nH]c(C(=O)NCc2c[nH]c[nH+]2)c1 ZINC000334218856 343838556 /nfs/dbraw/zinc/83/85/56/343838556.db2.gz YQWNREOMJZRFIB-UHFFFAOYSA-N 1 2 215.216 0.539 20 30 BCEDLO C=CCN1CC[NH+](Cc2cn[nH]c2)CC1 ZINC000625477150 343881105 /nfs/dbraw/zinc/88/11/05/343881105.db2.gz LLTBXNQBCPFTDL-UHFFFAOYSA-N 1 2 206.293 0.713 20 30 BCEDLO COC(=O)C1(C)C[NH+](Cc2cccc(C#N)n2)C1 ZINC000602691096 343972379 /nfs/dbraw/zinc/97/23/79/343972379.db2.gz CFJBDZXZFHKOJS-UHFFFAOYSA-N 1 2 245.282 0.948 20 30 BCEDLO C[N@@H+]1CCOC[C@H]1CNC(=O)CCCCC#N ZINC000600421051 343967889 /nfs/dbraw/zinc/96/78/89/343967889.db2.gz UMTWSJWGKQLBGM-LLVKDONJSA-N 1 2 239.319 0.517 20 30 BCEDLO C[N@H+]1CCOC[C@H]1CNC(=O)CCCCC#N ZINC000600421051 343967892 /nfs/dbraw/zinc/96/78/92/343967892.db2.gz UMTWSJWGKQLBGM-LLVKDONJSA-N 1 2 239.319 0.517 20 30 BCEDLO C=CC[C@@H]1CC[N@H+](Cc2n[nH]c(=O)[nH]2)C1 ZINC000625702073 344052604 /nfs/dbraw/zinc/05/26/04/344052604.db2.gz MVEZUZUHKBKHGD-MRVPVSSYSA-N 1 2 208.265 0.908 20 30 BCEDLO C=CC[C@@H]1CC[N@@H+](Cc2n[nH]c(=O)[nH]2)C1 ZINC000625702073 344052605 /nfs/dbraw/zinc/05/26/05/344052605.db2.gz MVEZUZUHKBKHGD-MRVPVSSYSA-N 1 2 208.265 0.908 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1nc(C#N)cs1 ZINC000336666220 192069384 /nfs/dbraw/zinc/06/93/84/192069384.db2.gz VIXQSPZGHFOYRE-SSDOTTSWSA-N 1 2 209.274 0.651 20 30 BCEDLO C[C@H]1C[N@H+](CC(=O)NCC#N)C[C@@H](C2CC2)O1 ZINC000408276704 344426098 /nfs/dbraw/zinc/42/60/98/344426098.db2.gz KQGJEALICIYUMJ-ONGXEEELSA-N 1 2 237.303 0.125 20 30 BCEDLO C[C@H]1C[N@@H+](CC(=O)NCC#N)C[C@@H](C2CC2)O1 ZINC000408276704 344426101 /nfs/dbraw/zinc/42/61/01/344426101.db2.gz KQGJEALICIYUMJ-ONGXEEELSA-N 1 2 237.303 0.125 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CC[C@H](O)C(C)(C)C1 ZINC000380874890 344446411 /nfs/dbraw/zinc/44/64/11/344446411.db2.gz OAZOIEANJNHMLZ-ZJUUUORDSA-N 1 2 227.304 0.807 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CC[C@H](O)C(C)(C)C1 ZINC000380874890 344446414 /nfs/dbraw/zinc/44/64/14/344446414.db2.gz OAZOIEANJNHMLZ-ZJUUUORDSA-N 1 2 227.304 0.807 20 30 BCEDLO CC[N@H+](C[C@@H](C)C#N)[C@@H](C)C(=O)N(C)C ZINC000042449669 344454654 /nfs/dbraw/zinc/45/46/54/344454654.db2.gz OQNIZDLDNSUYFX-UWVGGRQHSA-N 1 2 211.309 0.945 20 30 BCEDLO CC[N@@H+](C[C@@H](C)C#N)[C@@H](C)C(=O)N(C)C ZINC000042449669 344454656 /nfs/dbraw/zinc/45/46/56/344454656.db2.gz OQNIZDLDNSUYFX-UWVGGRQHSA-N 1 2 211.309 0.945 20 30 BCEDLO Cc1nn(C)c(C)c1C[NH+]1CCN(CC#N)CC1 ZINC000105865772 344471060 /nfs/dbraw/zinc/47/10/60/344471060.db2.gz TWKZNTUYLBEPLR-UHFFFAOYSA-N 1 2 247.346 0.678 20 30 BCEDLO C=C[C@H]([NH2+][C@@H]1CCC[C@@H]1CCO)C(=O)OC ZINC000381703534 344537643 /nfs/dbraw/zinc/53/76/43/344537643.db2.gz ISVGBFHCXXNTLN-OUAUKWLOSA-N 1 2 227.304 0.855 20 30 BCEDLO C[C@@H](C#N)C(=O)NCCCn1cc[nH+]c1 ZINC000044814449 344549884 /nfs/dbraw/zinc/54/98/84/344549884.db2.gz MQIARFXEQNOBQT-VIFPVBQESA-N 1 2 206.249 0.549 20 30 BCEDLO CCC[N@@H+](CC#N)CC[C@@H]1CCNC1=O ZINC000395856212 344567079 /nfs/dbraw/zinc/56/70/79/344567079.db2.gz PFOKUOOFQFRWNR-JTQLQIEISA-N 1 2 209.293 0.748 20 30 BCEDLO CCC[N@H+](CC#N)CC[C@@H]1CCNC1=O ZINC000395856212 344567082 /nfs/dbraw/zinc/56/70/82/344567082.db2.gz PFOKUOOFQFRWNR-JTQLQIEISA-N 1 2 209.293 0.748 20 30 BCEDLO CC#CCN(C)S(=O)(=O)CCn1cc[nH+]c1 ZINC000641511686 362469699 /nfs/dbraw/zinc/46/96/99/362469699.db2.gz BEKILFGTKLQUEW-UHFFFAOYSA-N 1 2 241.316 0.168 20 30 BCEDLO CCC#C[C@@H](C)[N@@H+]1CCO[C@@H](CC(N)=O)C1 ZINC000626077930 344725593 /nfs/dbraw/zinc/72/55/93/344725593.db2.gz UCTLXIKCFXCBDG-MNOVXSKESA-N 1 2 224.304 0.365 20 30 BCEDLO CCC#C[C@@H](C)[N@H+]1CCO[C@@H](CC(N)=O)C1 ZINC000626077930 344725595 /nfs/dbraw/zinc/72/55/95/344725595.db2.gz UCTLXIKCFXCBDG-MNOVXSKESA-N 1 2 224.304 0.365 20 30 BCEDLO CS[C@@H](C)C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000583357106 344753551 /nfs/dbraw/zinc/75/35/51/344753551.db2.gz LFVKWEUAFYLENT-WPRPVWTQSA-N 1 2 229.349 0.698 20 30 BCEDLO CC(C)(C#N)C(=O)N[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000371281368 534975623 /nfs/dbraw/zinc/97/56/23/534975623.db2.gz VEKAHNVNGXHAIZ-QMMMGPOBSA-N 1 2 232.287 0.933 20 30 BCEDLO CC(C)(C#N)C(=O)N[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000371281368 534975627 /nfs/dbraw/zinc/97/56/27/534975627.db2.gz VEKAHNVNGXHAIZ-QMMMGPOBSA-N 1 2 232.287 0.933 20 30 BCEDLO NC(CCO)=[NH+]OCc1ccc(CO)cc1 ZINC000121414821 344924317 /nfs/dbraw/zinc/92/43/17/344924317.db2.gz FHTBPMAERMXZEJ-UHFFFAOYSA-N 1 2 224.260 0.350 20 30 BCEDLO C[N@@H+]1CCO[C@H](C(=O)NC2(C#N)CCCC2)C1 ZINC000408271408 345002804 /nfs/dbraw/zinc/00/28/04/345002804.db2.gz NERNCAQULCUOPP-JTQLQIEISA-N 1 2 237.303 0.270 20 30 BCEDLO C[N@H+]1CCO[C@H](C(=O)NC2(C#N)CCCC2)C1 ZINC000408271408 345002806 /nfs/dbraw/zinc/00/28/06/345002806.db2.gz NERNCAQULCUOPP-JTQLQIEISA-N 1 2 237.303 0.270 20 30 BCEDLO C[C@@H]1C[N@H+](CC(=O)NCC#N)C[C@@H](C2CC2)O1 ZINC000408276702 345018826 /nfs/dbraw/zinc/01/88/26/345018826.db2.gz KQGJEALICIYUMJ-KOLCDFICSA-N 1 2 237.303 0.125 20 30 BCEDLO C[C@@H]1C[N@@H+](CC(=O)NCC#N)C[C@@H](C2CC2)O1 ZINC000408276702 345018827 /nfs/dbraw/zinc/01/88/27/345018827.db2.gz KQGJEALICIYUMJ-KOLCDFICSA-N 1 2 237.303 0.125 20 30 BCEDLO CC[C@H](C#N)C(=O)N(C)Cc1[nH+]ccn1C ZINC000062255357 345031504 /nfs/dbraw/zinc/03/15/04/345031504.db2.gz SBGQIHIPLGINPW-SECBINFHSA-N 1 2 220.276 0.928 20 30 BCEDLO CC#CCNC(=O)[C@H]1CCn2c[nH+]cc2C1 ZINC000154517910 345040679 /nfs/dbraw/zinc/04/06/79/345040679.db2.gz FBGYFGHSDSTJCK-JTQLQIEISA-N 1 2 217.272 0.585 20 30 BCEDLO CC#CC[C@@H](CO)Nc1cc(CO)cc[nH+]1 ZINC000641646443 362572416 /nfs/dbraw/zinc/57/24/16/362572416.db2.gz IEAXNAHFPGGWLJ-NSHDSACASA-N 1 2 220.272 0.760 20 30 BCEDLO CC#CC[C@@H](CO)Nc1cc[nH+]cc1F ZINC000641647521 362574044 /nfs/dbraw/zinc/57/40/44/362574044.db2.gz WIXYJCPYFQXRPM-VIFPVBQESA-N 1 2 208.236 0.829 20 30 BCEDLO COC(=O)[C@](C)(O)CNc1cc(C)[nH+]cc1C#N ZINC000425245166 192085730 /nfs/dbraw/zinc/08/57/30/192085730.db2.gz UCEAYNOIQMZCGC-GFCCVEGCSA-N 1 2 249.270 0.020 20 30 BCEDLO C[C@H]1[N@H+](CC(=O)NCC#N)CCOC1(C)C ZINC000408318104 345140761 /nfs/dbraw/zinc/14/07/61/345140761.db2.gz ICRUVLOMUHCERL-SECBINFHSA-N 1 2 225.292 0.125 20 30 BCEDLO C[C@H]1[N@@H+](CC(=O)NCC#N)CCOC1(C)C ZINC000408318104 345140763 /nfs/dbraw/zinc/14/07/63/345140763.db2.gz ICRUVLOMUHCERL-SECBINFHSA-N 1 2 225.292 0.125 20 30 BCEDLO N#CC1(C(=O)NCCc2[nH]cc[nH+]2)CCC1 ZINC000158671107 345361458 /nfs/dbraw/zinc/36/14/58/345361458.db2.gz ITZQSGRJYSERNM-UHFFFAOYSA-N 1 2 218.260 0.762 20 30 BCEDLO CC(C)N(CCC#N)C(=O)[C@@H]1C[N@H+](C)CCO1 ZINC000081314022 345469820 /nfs/dbraw/zinc/46/98/20/345469820.db2.gz DYFQBSDDPRXTOU-NSHDSACASA-N 1 2 239.319 0.468 20 30 BCEDLO CC(C)N(CCC#N)C(=O)[C@@H]1C[N@@H+](C)CCO1 ZINC000081314022 345469824 /nfs/dbraw/zinc/46/98/24/345469824.db2.gz DYFQBSDDPRXTOU-NSHDSACASA-N 1 2 239.319 0.468 20 30 BCEDLO C[N@H+](CCCC#N)Cc1nnc2n1CCC2 ZINC000085873138 345535661 /nfs/dbraw/zinc/53/56/61/345535661.db2.gz BYLONJSOUDHUPG-UHFFFAOYSA-N 1 2 219.292 0.960 20 30 BCEDLO C[N@@H+](CCCC#N)Cc1nnc2n1CCC2 ZINC000085873138 345535664 /nfs/dbraw/zinc/53/56/64/345535664.db2.gz BYLONJSOUDHUPG-UHFFFAOYSA-N 1 2 219.292 0.960 20 30 BCEDLO C#CC[N@@H+](Cc1n[nH]c(=O)[nH]1)C1CCCC1 ZINC000091591359 345600498 /nfs/dbraw/zinc/60/04/98/345600498.db2.gz MORJZUWDKGHIMU-UHFFFAOYSA-N 1 2 220.276 0.476 20 30 BCEDLO C#CC[N@H+](Cc1n[nH]c(=O)[nH]1)C1CCCC1 ZINC000091591359 345600502 /nfs/dbraw/zinc/60/05/02/345600502.db2.gz MORJZUWDKGHIMU-UHFFFAOYSA-N 1 2 220.276 0.476 20 30 BCEDLO C=CCOCCNC(=O)Cc1[nH]cc(CC)[nH+]1 ZINC000635784627 346069041 /nfs/dbraw/zinc/06/90/41/346069041.db2.gz WFXQINKPNVPDIU-UHFFFAOYSA-N 1 2 237.303 0.833 20 30 BCEDLO Cc1ocnc1C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000571049160 323105528 /nfs/dbraw/zinc/10/55/28/323105528.db2.gz DQXLYUXUOPYWJP-NSHDSACASA-N 1 2 236.275 0.557 20 30 BCEDLO C=CCC[C@H](CO)NC(=O)[C@@H]1C[C@H]1c1c[nH+]c[nH]1 ZINC000636005063 346147371 /nfs/dbraw/zinc/14/73/71/346147371.db2.gz AXIYPQBYKHSUNU-GMTAPVOTSA-N 1 2 249.314 0.957 20 30 BCEDLO C=CCC[C@H](CO)NC(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1 ZINC000636005063 346147375 /nfs/dbraw/zinc/14/73/75/346147375.db2.gz AXIYPQBYKHSUNU-GMTAPVOTSA-N 1 2 249.314 0.957 20 30 BCEDLO C=CCC[C@@H](CO)NC(=O)[C@@H]1C[C@H]1c1c[nH+]c[nH]1 ZINC000636005064 346147506 /nfs/dbraw/zinc/14/75/06/346147506.db2.gz AXIYPQBYKHSUNU-HBNTYKKESA-N 1 2 249.314 0.957 20 30 BCEDLO C=CCC[C@@H](CO)NC(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1 ZINC000636005064 346147509 /nfs/dbraw/zinc/14/75/09/346147509.db2.gz AXIYPQBYKHSUNU-HBNTYKKESA-N 1 2 249.314 0.957 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CC[C@H](C)[C@H](F)C1 ZINC000679221935 488320046 /nfs/dbraw/zinc/32/00/46/488320046.db2.gz MEANYWIHEQQKKA-VHSXEESVSA-N 1 2 214.284 0.969 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CC[C@H](C)[C@H](F)C1 ZINC000679221935 488320049 /nfs/dbraw/zinc/32/00/49/488320049.db2.gz MEANYWIHEQQKKA-VHSXEESVSA-N 1 2 214.284 0.969 20 30 BCEDLO C[C@H]1COCC[N@@H+]1CCNc1ccnc(C#N)c1 ZINC000587878012 346597622 /nfs/dbraw/zinc/59/76/22/346597622.db2.gz WCHQCXLKUORHDV-NSHDSACASA-N 1 2 246.314 0.508 20 30 BCEDLO C[C@H]1COCC[N@H+]1CCNc1ccnc(C#N)c1 ZINC000587878012 346597623 /nfs/dbraw/zinc/59/76/23/346597623.db2.gz WCHQCXLKUORHDV-NSHDSACASA-N 1 2 246.314 0.508 20 30 BCEDLO Cn1c[nH+]cc1CNC(=O)NCC1(C#N)CC1 ZINC000589648249 346722876 /nfs/dbraw/zinc/72/28/76/346722876.db2.gz PZZMPHGUTPXFLJ-UHFFFAOYSA-N 1 2 233.275 0.523 20 30 BCEDLO N#Cc1cccc(C(=O)NCc2[nH]cc[nH+]2)n1 ZINC000589410290 346697524 /nfs/dbraw/zinc/69/75/24/346697524.db2.gz MHNZTELFYOWBQF-UHFFFAOYSA-N 1 2 227.227 0.606 20 30 BCEDLO N#Cc1ccc(C[N@H+]2CCCC[C@H]2C(N)=O)nc1 ZINC000580657431 365852664 /nfs/dbraw/zinc/85/26/64/365852664.db2.gz OGFAWPCFQFLGLO-LBPRGKRZSA-N 1 2 244.298 0.793 20 30 BCEDLO N#Cc1ccc(C[N@@H+]2CCCC[C@H]2C(N)=O)nc1 ZINC000580657431 365852668 /nfs/dbraw/zinc/85/26/68/365852668.db2.gz OGFAWPCFQFLGLO-LBPRGKRZSA-N 1 2 244.298 0.793 20 30 BCEDLO C[C@@H]1C[C@@H]1C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000589827009 346741845 /nfs/dbraw/zinc/74/18/45/346741845.db2.gz YZIDQUAUEDNFIQ-YWVKMMECSA-N 1 2 209.293 0.602 20 30 BCEDLO CN(C)[C@@H](C(=O)N1CC(C#N)C1)c1c[nH+]cn1C ZINC000590492111 347404049 /nfs/dbraw/zinc/40/40/49/347404049.db2.gz QLTDNMHBCGFOHT-LLVKDONJSA-N 1 2 247.302 0.005 20 30 BCEDLO N#CC1CN(C(=O)[C@@H]2CCn3cc[nH+]c3C2)C1 ZINC000590486145 347376348 /nfs/dbraw/zinc/37/63/48/347376348.db2.gz QMWOZQHMCQSNEM-SNVBAGLBSA-N 1 2 230.271 0.427 20 30 BCEDLO C=CCn1cc(C(=O)N(C)Cc2c[nH+]c[nH]2)nn1 ZINC000616921542 347451134 /nfs/dbraw/zinc/45/11/34/347451134.db2.gz UUXCDHARRXQZOI-UHFFFAOYSA-N 1 2 246.274 0.459 20 30 BCEDLO C=CCn1cc(C(=O)N(C)Cc2c[nH]c[nH+]2)nn1 ZINC000616921542 347451139 /nfs/dbraw/zinc/45/11/39/347451139.db2.gz UUXCDHARRXQZOI-UHFFFAOYSA-N 1 2 246.274 0.459 20 30 BCEDLO N#Cc1csc(C[N@H+]2CC[C@H](O)C2)n1 ZINC000356058743 187375764 /nfs/dbraw/zinc/37/57/64/187375764.db2.gz FZUINRJQWXSHBE-QMMMGPOBSA-N 1 2 209.274 0.581 20 30 BCEDLO N#Cc1csc(C[N@@H+]2CC[C@H](O)C2)n1 ZINC000356058743 187375766 /nfs/dbraw/zinc/37/57/66/187375766.db2.gz FZUINRJQWXSHBE-QMMMGPOBSA-N 1 2 209.274 0.581 20 30 BCEDLO C=C[C@@](C)(O)CC(=O)N(C)Cc1c[nH+]c[nH]1 ZINC000616927291 347460557 /nfs/dbraw/zinc/46/05/57/347460557.db2.gz DUGNDMKCWUUMJN-LLVKDONJSA-N 1 2 223.276 0.695 20 30 BCEDLO C=C[C@@](C)(O)CC(=O)N(C)Cc1c[nH]c[nH+]1 ZINC000616927291 347460560 /nfs/dbraw/zinc/46/05/60/347460560.db2.gz DUGNDMKCWUUMJN-LLVKDONJSA-N 1 2 223.276 0.695 20 30 BCEDLO C=C[C@H]([NH2+]C[C@@H]1CCOC[C@H]1OC)C(=O)OC ZINC000591375016 347649930 /nfs/dbraw/zinc/64/99/30/347649930.db2.gz RQZSDBMNPFEXJQ-GARJFASQSA-N 1 2 243.303 0.355 20 30 BCEDLO C=C[C@H]([NH2+]C[C@H](C)CCOC)C(=O)OC ZINC000591377405 347651167 /nfs/dbraw/zinc/65/11/67/347651167.db2.gz ZBJBAUAFOJVUQK-ZJUUUORDSA-N 1 2 215.293 0.976 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+]1CCN(C)C(C)(C)C1 ZINC000491072755 362848046 /nfs/dbraw/zinc/84/80/46/362848046.db2.gz VOKONJAUQJEQDY-NSHDSACASA-N 1 2 237.347 0.150 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+]1CCN(C)C(C)(C)C1 ZINC000491072755 362848051 /nfs/dbraw/zinc/84/80/51/362848051.db2.gz VOKONJAUQJEQDY-NSHDSACASA-N 1 2 237.347 0.150 20 30 BCEDLO C[C@@H]1C[C@@H]([NH2+]CCC#N)C(=O)N1c1cnn(C)c1 ZINC000591745465 347695345 /nfs/dbraw/zinc/69/53/45/347695345.db2.gz AZKCNMKJPWFRCO-MWLCHTKSSA-N 1 2 247.302 0.417 20 30 BCEDLO Cc1cc(N2C[C@@H](C)[C@H](C(N)=O)C2)c(C#N)c[nH+]1 ZINC000591825059 347702071 /nfs/dbraw/zinc/70/20/71/347702071.db2.gz YRXPPISGBJJMKB-LDYMZIIASA-N 1 2 244.298 0.819 20 30 BCEDLO C=CC[NH+]1CCN(C[C@H](O)COCC)CC1 ZINC000591902146 347714139 /nfs/dbraw/zinc/71/41/39/347714139.db2.gz KVZDXVHPRZCGSI-LBPRGKRZSA-N 1 2 228.336 0.187 20 30 BCEDLO Cc1cn2c([nH+]1)CN(c1ncncc1C#N)CC2 ZINC000591928702 347719896 /nfs/dbraw/zinc/71/98/96/347719896.db2.gz BFXSMAVEJNQTOZ-UHFFFAOYSA-N 1 2 240.270 0.873 20 30 BCEDLO C[N@H+](Cc1ccncc1C#N)C1CC(O)C1 ZINC000592103366 347734260 /nfs/dbraw/zinc/73/42/60/347734260.db2.gz LSJOYIGTFYZYIR-UHFFFAOYSA-N 1 2 217.272 0.908 20 30 BCEDLO C[N@@H+](Cc1ccncc1C#N)C1CC(O)C1 ZINC000592103366 347734265 /nfs/dbraw/zinc/73/42/65/347734265.db2.gz LSJOYIGTFYZYIR-UHFFFAOYSA-N 1 2 217.272 0.908 20 30 BCEDLO N#Cc1cnccc1C[N@H+]1CC[C@@H](CO)[C@@H](O)C1 ZINC000592111456 347735307 /nfs/dbraw/zinc/73/53/07/347735307.db2.gz GIQNMGIIYFYEOG-AAEUAGOBSA-N 1 2 247.298 0.128 20 30 BCEDLO N#Cc1cnccc1C[N@@H+]1CC[C@@H](CO)[C@@H](O)C1 ZINC000592111456 347735310 /nfs/dbraw/zinc/73/53/10/347735310.db2.gz GIQNMGIIYFYEOG-AAEUAGOBSA-N 1 2 247.298 0.128 20 30 BCEDLO COc1ccncc1C[N@@H+]1CC[C@](O)(CC#N)C1 ZINC000592155235 347745420 /nfs/dbraw/zinc/74/54/20/347745420.db2.gz YWVMADBCMJIWPR-CYBMUJFWSA-N 1 2 247.298 0.941 20 30 BCEDLO COc1ccncc1C[N@H+]1CC[C@](O)(CC#N)C1 ZINC000592155235 347745423 /nfs/dbraw/zinc/74/54/23/347745423.db2.gz YWVMADBCMJIWPR-CYBMUJFWSA-N 1 2 247.298 0.941 20 30 BCEDLO Cc1nnc([C@H](C)[N@@H+]2CC[C@@](O)(CC#N)C2)[nH]1 ZINC000592155319 347745520 /nfs/dbraw/zinc/74/55/20/347745520.db2.gz ZTUDZKFCIYVIRP-KWQFWETISA-N 1 2 235.291 0.525 20 30 BCEDLO Cc1nnc([C@H](C)[N@H+]2CC[C@@](O)(CC#N)C2)[nH]1 ZINC000592155319 347745521 /nfs/dbraw/zinc/74/55/21/347745521.db2.gz ZTUDZKFCIYVIRP-KWQFWETISA-N 1 2 235.291 0.525 20 30 BCEDLO COc1ncncc1C[NH2+]C[C@H](C)C#N ZINC000592507533 347792273 /nfs/dbraw/zinc/79/22/73/347792273.db2.gz PEHGELCRUWMJEF-MRVPVSSYSA-N 1 2 206.249 0.734 20 30 BCEDLO CC[C@@H]1C[N@H+](CC(=O)NCC#N)[C@H](C)CO1 ZINC000593061772 347848695 /nfs/dbraw/zinc/84/86/95/347848695.db2.gz DXESVONWADNUDR-NXEZZACHSA-N 1 2 225.292 0.125 20 30 BCEDLO CC[C@@H]1C[N@@H+](CC(=O)NCC#N)[C@H](C)CO1 ZINC000593061772 347848696 /nfs/dbraw/zinc/84/86/96/347848696.db2.gz DXESVONWADNUDR-NXEZZACHSA-N 1 2 225.292 0.125 20 30 BCEDLO C[C@H]1C[N@H+](CC(=O)NCC#N)C2(CCC2)CO1 ZINC000593093440 347853818 /nfs/dbraw/zinc/85/38/18/347853818.db2.gz TVHAOUJVZQIINL-JTQLQIEISA-N 1 2 237.303 0.270 20 30 BCEDLO C[C@H]1C[N@@H+](CC(=O)NCC#N)C2(CCC2)CO1 ZINC000593093440 347853819 /nfs/dbraw/zinc/85/38/19/347853819.db2.gz TVHAOUJVZQIINL-JTQLQIEISA-N 1 2 237.303 0.270 20 30 BCEDLO CN(CCC#N)C(=O)[C@@H]1CCc2c[nH+]cn2C1 ZINC000592943623 347833272 /nfs/dbraw/zinc/83/32/72/347833272.db2.gz NOBBWCMGNPOJQW-SNVBAGLBSA-N 1 2 232.287 0.818 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCC[C@H](OC(F)F)C1 ZINC000679681542 488364157 /nfs/dbraw/zinc/36/41/57/488364157.db2.gz OBMOCMYVIYJBES-VIFPVBQESA-N 1 2 248.273 0.992 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCC[C@H](OC(F)F)C1 ZINC000679681542 488364158 /nfs/dbraw/zinc/36/41/58/488364158.db2.gz OBMOCMYVIYJBES-VIFPVBQESA-N 1 2 248.273 0.992 20 30 BCEDLO C=C(C)[C@H](CO)[N@H+]1C[C@H](C)O[C@H](C(=O)OC)C1 ZINC000593087634 347864219 /nfs/dbraw/zinc/86/42/19/347864219.db2.gz UIBUFJITLSEPBW-DCAQKATOSA-N 1 2 243.303 0.186 20 30 BCEDLO C=C(C)[C@H](CO)[N@@H+]1C[C@H](C)O[C@H](C(=O)OC)C1 ZINC000593087634 347864221 /nfs/dbraw/zinc/86/42/21/347864221.db2.gz UIBUFJITLSEPBW-DCAQKATOSA-N 1 2 243.303 0.186 20 30 BCEDLO Cc1nc(C(=O)N[C@@](C)(C#N)C[NH+](C)C)co1 ZINC000593153212 347865964 /nfs/dbraw/zinc/86/59/64/347865964.db2.gz OGNIJCMNOITBQB-NSHDSACASA-N 1 2 236.275 0.557 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)CC1(C#N)CC1 ZINC000593153426 347866087 /nfs/dbraw/zinc/86/60/87/347866087.db2.gz OSFGGLUTWXGKSB-LLVKDONJSA-N 1 2 234.303 0.640 20 30 BCEDLO Cc1nccc(C(=O)N[C@](C)(C#N)C[NH+](C)C)n1 ZINC000593155269 347866492 /nfs/dbraw/zinc/86/64/92/347866492.db2.gz HNTYZNQLHIWOHC-GFCCVEGCSA-N 1 2 247.302 0.359 20 30 BCEDLO CO[C@@H](C)CCC(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000593154783 347866629 /nfs/dbraw/zinc/86/66/29/347866629.db2.gz CTVBEWFDYNIQTH-CMPLNLGQSA-N 1 2 241.335 0.762 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)C1=CCC1 ZINC000593154869 347866636 /nfs/dbraw/zinc/86/66/36/347866636.db2.gz NQJZXKLYOQRXGC-NSHDSACASA-N 1 2 207.277 0.667 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)C1CC(F)(F)C1 ZINC000593154475 347866862 /nfs/dbraw/zinc/86/68/62/347866862.db2.gz VDBAPROAGCNGGM-SNVBAGLBSA-N 1 2 245.273 0.992 20 30 BCEDLO CC[C@H](C#N)C(=O)N(C)CC[NH+]1CCOCC1 ZINC000593449314 347889526 /nfs/dbraw/zinc/88/95/26/347889526.db2.gz ZRFXLDXVAATYKC-LLVKDONJSA-N 1 2 239.319 0.327 20 30 BCEDLO Cc1cc(N[C@H](CO)CCF)c(C#N)c[nH+]1 ZINC000593508113 347901213 /nfs/dbraw/zinc/90/12/13/347901213.db2.gz DLAHZTBFDCQMRF-JTQLQIEISA-N 1 2 223.251 0.816 20 30 BCEDLO CCNC(=O)C[N@H+](C)Cc1ccc(C#N)cn1 ZINC000593943295 347977147 /nfs/dbraw/zinc/97/71/47/347977147.db2.gz AFNOJCCGIADBQC-UHFFFAOYSA-N 1 2 232.287 0.521 20 30 BCEDLO CCNC(=O)C[N@@H+](C)Cc1ccc(C#N)cn1 ZINC000593943295 347977148 /nfs/dbraw/zinc/97/71/48/347977148.db2.gz AFNOJCCGIADBQC-UHFFFAOYSA-N 1 2 232.287 0.521 20 30 BCEDLO CC[C@@H](CC#N)[NH2+]CC(=O)NCc1cccnc1 ZINC000594009374 347984694 /nfs/dbraw/zinc/98/46/94/347984694.db2.gz GBTHHESTEAGBFK-LBPRGKRZSA-N 1 2 246.314 0.980 20 30 BCEDLO CC[C@@H](CC#N)[NH2+]CC(=O)NC[C@H]1CCCO1 ZINC000594010001 347985724 /nfs/dbraw/zinc/98/57/24/347985724.db2.gz TXUJVNGAFDUKSP-WDEREUQCSA-N 1 2 239.319 0.563 20 30 BCEDLO N#Cc1ccc(C[N@H+]2C[C@@H]3C[C@H]2C[S@@]3=O)nc1 ZINC000594014960 347989645 /nfs/dbraw/zinc/98/96/45/347989645.db2.gz ORMZBXRLFPSHLC-PRXAMGSTSA-N 1 2 247.323 0.658 20 30 BCEDLO N#Cc1ccc(C[N@@H+]2C[C@@H]3C[C@H]2C[S@@]3=O)nc1 ZINC000594014960 347989648 /nfs/dbraw/zinc/98/96/48/347989648.db2.gz ORMZBXRLFPSHLC-PRXAMGSTSA-N 1 2 247.323 0.658 20 30 BCEDLO CC[C@@](C)(C#N)NC(=O)[C@H]1C[N@H+](C)CCO1 ZINC000531295236 348009968 /nfs/dbraw/zinc/00/99/68/348009968.db2.gz QSUBRGPUYRRWKL-KOLCDFICSA-N 1 2 225.292 0.125 20 30 BCEDLO CC[C@@](C)(C#N)NC(=O)[C@H]1C[N@@H+](C)CCO1 ZINC000531295236 348009971 /nfs/dbraw/zinc/00/99/71/348009971.db2.gz QSUBRGPUYRRWKL-KOLCDFICSA-N 1 2 225.292 0.125 20 30 BCEDLO CC[N@H+](CCc1c[nH]nn1)C[C@H](C)C#N ZINC000595299247 348217769 /nfs/dbraw/zinc/21/77/69/348217769.db2.gz XWHJKECMEVZOKA-SECBINFHSA-N 1 2 207.281 0.829 20 30 BCEDLO CC[N@@H+](CCc1c[nH]nn1)C[C@H](C)C#N ZINC000595299247 348217773 /nfs/dbraw/zinc/21/77/73/348217773.db2.gz XWHJKECMEVZOKA-SECBINFHSA-N 1 2 207.281 0.829 20 30 BCEDLO CC[N@H+](CCc1cn[nH]n1)C[C@H](C)C#N ZINC000595299247 348217776 /nfs/dbraw/zinc/21/77/76/348217776.db2.gz XWHJKECMEVZOKA-SECBINFHSA-N 1 2 207.281 0.829 20 30 BCEDLO CC[N@@H+](CCc1cn[nH]n1)C[C@H](C)C#N ZINC000595299247 348217779 /nfs/dbraw/zinc/21/77/79/348217779.db2.gz XWHJKECMEVZOKA-SECBINFHSA-N 1 2 207.281 0.829 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CCC(=O)N(C)CC ZINC000491749446 362857438 /nfs/dbraw/zinc/85/74/38/362857438.db2.gz ZIOKZQFIFWRBRC-NSHDSACASA-N 1 2 224.304 0.189 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CCC(=O)N(C)CC ZINC000491749446 362857447 /nfs/dbraw/zinc/85/74/47/362857447.db2.gz ZIOKZQFIFWRBRC-NSHDSACASA-N 1 2 224.304 0.189 20 30 BCEDLO CCN1CC[C@@H]([N@H+](CC)CCC#N)C1=O ZINC000595331800 348227918 /nfs/dbraw/zinc/22/79/18/348227918.db2.gz DCEPMYUBYBIERP-SNVBAGLBSA-N 1 2 209.293 0.843 20 30 BCEDLO CCN1CC[C@@H]([N@@H+](CC)CCC#N)C1=O ZINC000595331800 348227921 /nfs/dbraw/zinc/22/79/21/348227921.db2.gz DCEPMYUBYBIERP-SNVBAGLBSA-N 1 2 209.293 0.843 20 30 BCEDLO C[C@H](CCC#N)[N@H+](C)Cc1n[nH]c(=O)o1 ZINC000595548389 348268686 /nfs/dbraw/zinc/26/86/86/348268686.db2.gz XMUKWONQHIDUNR-SSDOTTSWSA-N 1 2 210.237 0.899 20 30 BCEDLO C[C@H](CCC#N)[N@@H+](C)Cc1n[nH]c(=O)o1 ZINC000595548389 348268687 /nfs/dbraw/zinc/26/86/87/348268687.db2.gz XMUKWONQHIDUNR-SSDOTTSWSA-N 1 2 210.237 0.899 20 30 BCEDLO CCN1OC[C@@H]([N@@H+]2CCC[C@@H](CC#N)C2)C1=O ZINC000595623587 348292424 /nfs/dbraw/zinc/29/24/24/348292424.db2.gz UMBBCXOOEHZFBQ-WDEREUQCSA-N 1 2 237.303 0.774 20 30 BCEDLO CCN1OC[C@@H]([N@H+]2CCC[C@@H](CC#N)C2)C1=O ZINC000595623587 348292426 /nfs/dbraw/zinc/29/24/26/348292426.db2.gz UMBBCXOOEHZFBQ-WDEREUQCSA-N 1 2 237.303 0.774 20 30 BCEDLO C=C[C@H](C(=O)OC)N(C)Cc1c[nH+]c[nH]1 ZINC000595591109 348277667 /nfs/dbraw/zinc/27/76/67/348277667.db2.gz DFKUUJXRYIJVNA-SECBINFHSA-N 1 2 209.249 0.569 20 30 BCEDLO C=C[C@H](C(=O)OC)N(C)Cc1c[nH]c[nH+]1 ZINC000595591109 348277668 /nfs/dbraw/zinc/27/76/68/348277668.db2.gz DFKUUJXRYIJVNA-SECBINFHSA-N 1 2 209.249 0.569 20 30 BCEDLO COc1cc(C[N@@H+]2CC[C@@](O)(CC#N)C2)on1 ZINC000595559476 348281087 /nfs/dbraw/zinc/28/10/87/348281087.db2.gz SQGQPBUOBAQWFL-NSHDSACASA-N 1 2 237.259 0.534 20 30 BCEDLO COc1cc(C[N@H+]2CC[C@@](O)(CC#N)C2)on1 ZINC000595559476 348281089 /nfs/dbraw/zinc/28/10/89/348281089.db2.gz SQGQPBUOBAQWFL-NSHDSACASA-N 1 2 237.259 0.534 20 30 BCEDLO COC[C@]1(C(=O)OC)CCC[N@@H+]1CCCC#N ZINC000595802939 348347533 /nfs/dbraw/zinc/34/75/33/348347533.db2.gz QWZBFESHFTWKRG-LBPRGKRZSA-N 1 2 240.303 0.944 20 30 BCEDLO COC[C@]1(C(=O)OC)CCC[N@H+]1CCCC#N ZINC000595802939 348347535 /nfs/dbraw/zinc/34/75/35/348347535.db2.gz QWZBFESHFTWKRG-LBPRGKRZSA-N 1 2 240.303 0.944 20 30 BCEDLO Cn1cc(C[N@H+](C)[C@H]2CC[C@H](C#N)C2)nn1 ZINC000595758260 348332223 /nfs/dbraw/zinc/33/22/23/348332223.db2.gz LSQZCQCZZMZKDJ-ONGXEEELSA-N 1 2 219.292 0.939 20 30 BCEDLO Cn1cc(C[N@@H+](C)[C@H]2CC[C@H](C#N)C2)nn1 ZINC000595758260 348332224 /nfs/dbraw/zinc/33/22/24/348332224.db2.gz LSQZCQCZZMZKDJ-ONGXEEELSA-N 1 2 219.292 0.939 20 30 BCEDLO COC(=O)[C@](C)(CCF)[NH2+]CCOCCC#N ZINC000595777266 348338792 /nfs/dbraw/zinc/33/87/92/348338792.db2.gz XSNISFSHNQTRBE-NSHDSACASA-N 1 2 246.282 0.798 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+](C)CC1=CCCOC1 ZINC000595746696 348340492 /nfs/dbraw/zinc/34/04/92/348340492.db2.gz BLMOWTSWDCBNCG-LLVKDONJSA-N 1 2 225.288 0.993 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+](C)CC1=CCCOC1 ZINC000595746696 348340494 /nfs/dbraw/zinc/34/04/94/348340494.db2.gz BLMOWTSWDCBNCG-LLVKDONJSA-N 1 2 225.288 0.993 20 30 BCEDLO C[C@@H](C(=O)N(C)C)[N@@H+]1CC[C@@](C)(C#N)C1 ZINC000595834283 348368230 /nfs/dbraw/zinc/36/82/30/348368230.db2.gz ILMHELRCZPEVHH-ONGXEEELSA-N 1 2 209.293 0.699 20 30 BCEDLO C[C@@H](C(=O)N(C)C)[N@H+]1CC[C@@](C)(C#N)C1 ZINC000595834283 348368231 /nfs/dbraw/zinc/36/82/31/348368231.db2.gz ILMHELRCZPEVHH-ONGXEEELSA-N 1 2 209.293 0.699 20 30 BCEDLO C[C@H](C(=O)NC1CC1)[N@@H+]1CC[C@](C)(C#N)C1 ZINC000595835151 348369132 /nfs/dbraw/zinc/36/91/32/348369132.db2.gz OVGHIPRKSBJRTG-BXKDBHETSA-N 1 2 221.304 0.889 20 30 BCEDLO C[C@H](C(=O)NC1CC1)[N@H+]1CC[C@](C)(C#N)C1 ZINC000595835151 348369133 /nfs/dbraw/zinc/36/91/33/348369133.db2.gz OVGHIPRKSBJRTG-BXKDBHETSA-N 1 2 221.304 0.889 20 30 BCEDLO C[C@@]1(C#N)CC[N@H+](CCc2c[nH]nn2)C1 ZINC000595841906 348377286 /nfs/dbraw/zinc/37/72/86/348377286.db2.gz PKURIYHOFGSXHH-JTQLQIEISA-N 1 2 205.265 0.583 20 30 BCEDLO C[C@@]1(C#N)CC[N@@H+](CCc2c[nH]nn2)C1 ZINC000595841906 348377288 /nfs/dbraw/zinc/37/72/88/348377288.db2.gz PKURIYHOFGSXHH-JTQLQIEISA-N 1 2 205.265 0.583 20 30 BCEDLO C[C@@]1(C#N)CC[N@H+](CCc2cn[nH]n2)C1 ZINC000595841906 348377290 /nfs/dbraw/zinc/37/72/90/348377290.db2.gz PKURIYHOFGSXHH-JTQLQIEISA-N 1 2 205.265 0.583 20 30 BCEDLO C[C@@]1(C#N)CC[N@@H+](CCc2cn[nH]n2)C1 ZINC000595841906 348377291 /nfs/dbraw/zinc/37/72/91/348377291.db2.gz PKURIYHOFGSXHH-JTQLQIEISA-N 1 2 205.265 0.583 20 30 BCEDLO CC[N@H+](CCCNS(=O)(=O)CC)[C@H](C)C#N ZINC000595820492 348361768 /nfs/dbraw/zinc/36/17/68/348361768.db2.gz LPIGPDGIYZXDJE-SNVBAGLBSA-N 1 2 247.364 0.550 20 30 BCEDLO CC[N@@H+](CCCNS(=O)(=O)CC)[C@H](C)C#N ZINC000595820492 348361770 /nfs/dbraw/zinc/36/17/70/348361770.db2.gz LPIGPDGIYZXDJE-SNVBAGLBSA-N 1 2 247.364 0.550 20 30 BCEDLO Cn1ncc(C#N)c1NCC[NH+]1CCOCC1 ZINC000596056407 348434483 /nfs/dbraw/zinc/43/44/83/348434483.db2.gz YRMGCNSZBKGIHD-UHFFFAOYSA-N 1 2 235.291 0.036 20 30 BCEDLO COc1c(C#N)ccc(=O)n1Cc1c[nH+]cn1C ZINC000596282205 348487508 /nfs/dbraw/zinc/48/75/08/348487508.db2.gz HHUFBEANEONYPH-UHFFFAOYSA-N 1 2 244.254 0.510 20 30 BCEDLO N#Cc1cc(N2CCc3[nH+]c[nH]c3C2)ncn1 ZINC000596236714 348482675 /nfs/dbraw/zinc/48/26/75/348482675.db2.gz LXJXOZCVOHXHKA-UHFFFAOYSA-N 1 2 226.243 0.634 20 30 BCEDLO C[C@H](CC#N)C(=O)NCC[N@@H+]1CCO[C@@H](C)C1 ZINC000597051597 348653509 /nfs/dbraw/zinc/65/35/09/348653509.db2.gz DSPQFOCCGMZGFJ-MNOVXSKESA-N 1 2 239.319 0.373 20 30 BCEDLO C[C@H](CC#N)C(=O)NCC[N@H+]1CCO[C@@H](C)C1 ZINC000597051597 348653512 /nfs/dbraw/zinc/65/35/12/348653512.db2.gz DSPQFOCCGMZGFJ-MNOVXSKESA-N 1 2 239.319 0.373 20 30 BCEDLO C=C(C)C[NH+]1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000067130490 348734260 /nfs/dbraw/zinc/73/42/60/348734260.db2.gz CQFMJABPOLOVRD-GFCCVEGCSA-N 1 2 238.331 0.886 20 30 BCEDLO C[C@H](C#N)CNC(=O)[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000597200890 348675103 /nfs/dbraw/zinc/67/51/03/348675103.db2.gz JYFODANGBWFUGR-BDAKNGLRSA-N 1 2 232.287 0.790 20 30 BCEDLO C[C@H](C#N)CNC(=O)[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000597200890 348675104 /nfs/dbraw/zinc/67/51/04/348675104.db2.gz JYFODANGBWFUGR-BDAKNGLRSA-N 1 2 232.287 0.790 20 30 BCEDLO CC(C)N1CC[C@H]([NH2+][C@H](C)CC#N)C1=O ZINC000308830990 348760872 /nfs/dbraw/zinc/76/08/72/348760872.db2.gz AKHNATVVBFJPPH-ZJUUUORDSA-N 1 2 209.293 0.887 20 30 BCEDLO C[C@@H]1C[N@H+](CCNC(=O)CC#N)[C@H](C)CO1 ZINC000597998604 348854056 /nfs/dbraw/zinc/85/40/56/348854056.db2.gz UTVQUSDAYUASRV-NXEZZACHSA-N 1 2 225.292 0.125 20 30 BCEDLO C[C@@H]1C[N@@H+](CCNC(=O)CC#N)[C@H](C)CO1 ZINC000597998604 348854058 /nfs/dbraw/zinc/85/40/58/348854058.db2.gz UTVQUSDAYUASRV-NXEZZACHSA-N 1 2 225.292 0.125 20 30 BCEDLO CCN(C(=O)[C@H]1C[N@H+](C)CCO1)[C@@H](C)C#N ZINC000598359259 348944458 /nfs/dbraw/zinc/94/44/58/348944458.db2.gz NCMXNLXDVWOTDA-VHSXEESVSA-N 1 2 225.292 0.078 20 30 BCEDLO CCN(C(=O)[C@H]1C[N@@H+](C)CCO1)[C@@H](C)C#N ZINC000598359259 348944462 /nfs/dbraw/zinc/94/44/62/348944462.db2.gz NCMXNLXDVWOTDA-VHSXEESVSA-N 1 2 225.292 0.078 20 30 BCEDLO CCN(C(=O)Cc1c[nH+]cn1C)[C@H](C)C#N ZINC000598361932 348947220 /nfs/dbraw/zinc/94/72/20/348947220.db2.gz SMJIRMOKZKIUCR-SECBINFHSA-N 1 2 220.276 0.723 20 30 BCEDLO CC(C)(C#N)C[C@H](O)CN1CCn2cc[nH+]c2C1 ZINC000598590091 348996789 /nfs/dbraw/zinc/99/67/89/348996789.db2.gz JUZRROGPHXVYJP-NSHDSACASA-N 1 2 248.330 0.999 20 30 BCEDLO CC(C)(C#N)C[C@@H](O)C[N@@H+]1CCn2nncc2C1 ZINC000598621743 349002935 /nfs/dbraw/zinc/00/29/35/349002935.db2.gz CTRUYMAVAFLXGV-LLVKDONJSA-N 1 2 249.318 0.394 20 30 BCEDLO CC(C)(C#N)C[C@@H](O)C[N@H+]1CCn2nncc2C1 ZINC000598621743 349002937 /nfs/dbraw/zinc/00/29/37/349002937.db2.gz CTRUYMAVAFLXGV-LLVKDONJSA-N 1 2 249.318 0.394 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)CCCF ZINC000598836304 349052504 /nfs/dbraw/zinc/05/25/04/349052504.db2.gz FWCHQOLOYHAUNS-JTQLQIEISA-N 1 2 215.272 0.696 20 30 BCEDLO CC[C@@H](C#N)C(=O)N[C@H]1CCn2c[nH+]cc2C1 ZINC000598947827 349070801 /nfs/dbraw/zinc/07/08/01/349070801.db2.gz NTDBFPUGAUZNFF-UWVGGRQHSA-N 1 2 232.287 0.864 20 30 BCEDLO C[N@@H+]1CCOC[C@@H]1CNc1cnccc1C#N ZINC000599161557 349108524 /nfs/dbraw/zinc/10/85/24/349108524.db2.gz RMWFFQIJMHVZKO-NSHDSACASA-N 1 2 232.287 0.696 20 30 BCEDLO C[N@H+]1CCOC[C@@H]1CNc1cnccc1C#N ZINC000599161557 349108525 /nfs/dbraw/zinc/10/85/25/349108525.db2.gz RMWFFQIJMHVZKO-NSHDSACASA-N 1 2 232.287 0.696 20 30 BCEDLO N#Cc1ccc(C(=O)N[C@H]2Cc3c[nH+]cn3C2)[nH]1 ZINC000598943011 349062986 /nfs/dbraw/zinc/06/29/86/349062986.db2.gz DIXAKSZZDAOYIV-VIFPVBQESA-N 1 2 241.254 0.438 20 30 BCEDLO N#Cc1cc(C(=O)N[C@H]2Cc3c[nH+]cn3C2)c[nH]1 ZINC000598946977 349064158 /nfs/dbraw/zinc/06/41/58/349064158.db2.gz JZFXBAZAWNZHJO-JTQLQIEISA-N 1 2 241.254 0.438 20 30 BCEDLO C[N@@H+]1CCOC[C@@H]1CNc1nccnc1C#N ZINC000599160518 349109082 /nfs/dbraw/zinc/10/90/82/349109082.db2.gz LKAWMSXAZCIFAF-VIFPVBQESA-N 1 2 233.275 0.091 20 30 BCEDLO C[N@H+]1CCOC[C@@H]1CNc1nccnc1C#N ZINC000599160518 349109085 /nfs/dbraw/zinc/10/90/85/349109085.db2.gz LKAWMSXAZCIFAF-VIFPVBQESA-N 1 2 233.275 0.091 20 30 BCEDLO C[C@H](C#N)C[N@H+](C)CCc1cn(C)nn1 ZINC000599279470 349139420 /nfs/dbraw/zinc/13/94/20/349139420.db2.gz PUYXIXQLQVZYQS-SECBINFHSA-N 1 2 207.281 0.449 20 30 BCEDLO C[C@H](C#N)C[N@@H+](C)CCc1cn(C)nn1 ZINC000599279470 349139422 /nfs/dbraw/zinc/13/94/22/349139422.db2.gz PUYXIXQLQVZYQS-SECBINFHSA-N 1 2 207.281 0.449 20 30 BCEDLO C[N@H+](CCC#N)C[C@@H](O)CC1(O)CCC1 ZINC000599307691 349142981 /nfs/dbraw/zinc/14/29/81/349142981.db2.gz XGDVRZCQVUOZHG-JTQLQIEISA-N 1 2 212.293 0.498 20 30 BCEDLO C[N@@H+](CCC#N)C[C@@H](O)CC1(O)CCC1 ZINC000599307691 349142985 /nfs/dbraw/zinc/14/29/85/349142985.db2.gz XGDVRZCQVUOZHG-JTQLQIEISA-N 1 2 212.293 0.498 20 30 BCEDLO C[N@H+](CCC#N)C[C@H](O)CC1(O)CCC1 ZINC000599307693 349143550 /nfs/dbraw/zinc/14/35/50/349143550.db2.gz XGDVRZCQVUOZHG-SNVBAGLBSA-N 1 2 212.293 0.498 20 30 BCEDLO C[N@@H+](CCC#N)C[C@H](O)CC1(O)CCC1 ZINC000599307693 349143553 /nfs/dbraw/zinc/14/35/53/349143553.db2.gz XGDVRZCQVUOZHG-SNVBAGLBSA-N 1 2 212.293 0.498 20 30 BCEDLO C[C@@H](CC#N)[N@H+](C)CCc1cn(C)nn1 ZINC000599311169 349145465 /nfs/dbraw/zinc/14/54/65/349145465.db2.gz HHHULDGSXJZSFX-VIFPVBQESA-N 1 2 207.281 0.592 20 30 BCEDLO C[C@@H](CC#N)[N@@H+](C)CCc1cn(C)nn1 ZINC000599311169 349145469 /nfs/dbraw/zinc/14/54/69/349145469.db2.gz HHHULDGSXJZSFX-VIFPVBQESA-N 1 2 207.281 0.592 20 30 BCEDLO CCOC(=O)C[C@H](O)C[N@@H+]1CC[C@](C)(C#N)C1 ZINC000599475815 349191562 /nfs/dbraw/zinc/19/15/62/349191562.db2.gz XHSLMPMUMGJHJN-CMPLNLGQSA-N 1 2 240.303 0.536 20 30 BCEDLO CCOC(=O)C[C@H](O)C[N@H+]1CC[C@](C)(C#N)C1 ZINC000599475815 349191564 /nfs/dbraw/zinc/19/15/64/349191564.db2.gz XHSLMPMUMGJHJN-CMPLNLGQSA-N 1 2 240.303 0.536 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+](C)CC1(C)COC1 ZINC000599573258 349224376 /nfs/dbraw/zinc/22/43/76/349224376.db2.gz OAVORKYVJKBKSU-VIFPVBQESA-N 1 2 213.277 0.682 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+](C)CC1(C)COC1 ZINC000599573258 349224378 /nfs/dbraw/zinc/22/43/78/349224378.db2.gz OAVORKYVJKBKSU-VIFPVBQESA-N 1 2 213.277 0.682 20 30 BCEDLO C=C(C)[C@@H](CO)[N@H+]1C[C@@H](C)O[C@H](C(=O)OC)C1 ZINC000599602133 349232909 /nfs/dbraw/zinc/23/29/09/349232909.db2.gz UIBUFJITLSEPBW-MXWKQRLJSA-N 1 2 243.303 0.186 20 30 BCEDLO C=C(C)[C@@H](CO)[N@@H+]1C[C@@H](C)O[C@H](C(=O)OC)C1 ZINC000599602133 349232912 /nfs/dbraw/zinc/23/29/12/349232912.db2.gz UIBUFJITLSEPBW-MXWKQRLJSA-N 1 2 243.303 0.186 20 30 BCEDLO CN(Cc1[nH]cc[nH+]1)C(=O)NCCCC#N ZINC000601589698 349303895 /nfs/dbraw/zinc/30/38/95/349303895.db2.gz AQVVDSJTGULYSP-UHFFFAOYSA-N 1 2 221.264 0.855 20 30 BCEDLO N#CCC[NH2+]C[C@@H](n1cncn1)C(F)(F)F ZINC000601966362 349403987 /nfs/dbraw/zinc/40/39/87/349403987.db2.gz DAUIHFKVMOOMCY-SSDOTTSWSA-N 1 2 233.197 0.885 20 30 BCEDLO N#CCC[NH2+]C1CN(c2ccncn2)C1 ZINC000601966422 349404083 /nfs/dbraw/zinc/40/40/83/349404083.db2.gz ANOXIMKHLFVSQD-UHFFFAOYSA-N 1 2 203.249 0.168 20 30 BCEDLO CC[C@@H](C#N)C(=O)N1CCc2[nH]c[nH+]c2C1 ZINC000396945241 350005969 /nfs/dbraw/zinc/00/59/69/350005969.db2.gz VOAXTSBYORGXGE-QMMMGPOBSA-N 1 2 218.260 0.844 20 30 BCEDLO CC[C@@H](C#N)C(=O)N1CCc2[nH+]c[nH]c2C1 ZINC000396945241 350005971 /nfs/dbraw/zinc/00/59/71/350005971.db2.gz VOAXTSBYORGXGE-QMMMGPOBSA-N 1 2 218.260 0.844 20 30 BCEDLO CC#CCCNC(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000637057772 350169730 /nfs/dbraw/zinc/16/97/30/350169730.db2.gz CWKRBIJXWQRSBG-SNVBAGLBSA-N 1 2 232.287 0.520 20 30 BCEDLO C=CC[N@@H+](CC[C@H](C)O)[C@H]1CCS(=O)(=O)C1 ZINC000336659787 350422745 /nfs/dbraw/zinc/42/27/45/350422745.db2.gz AOABBOUWKHSXBL-QWRGUYRKSA-N 1 2 247.360 0.432 20 30 BCEDLO C=CC[N@H+](CC[C@H](C)O)[C@H]1CCS(=O)(=O)C1 ZINC000336659787 350422748 /nfs/dbraw/zinc/42/27/48/350422748.db2.gz AOABBOUWKHSXBL-QWRGUYRKSA-N 1 2 247.360 0.432 20 30 BCEDLO C[C@@H](C#N)C[N@H+](CCN1C(=O)CCC1=O)C1CC1 ZINC000336704213 350455756 /nfs/dbraw/zinc/45/57/56/350455756.db2.gz IWXNEECCHXWDJU-JTQLQIEISA-N 1 2 249.314 0.759 20 30 BCEDLO C[C@@H](C#N)C[N@@H+](CCN1C(=O)CCC1=O)C1CC1 ZINC000336704213 350455761 /nfs/dbraw/zinc/45/57/61/350455761.db2.gz IWXNEECCHXWDJU-JTQLQIEISA-N 1 2 249.314 0.759 20 30 BCEDLO C[C@@H](C#N)C[N@H+](CCn1cncn1)C1CC1 ZINC000336709856 350461438 /nfs/dbraw/zinc/46/14/38/350461438.db2.gz XNZCGQAEFVYHQK-JTQLQIEISA-N 1 2 219.292 0.902 20 30 BCEDLO C[C@@H](C#N)C[N@@H+](CCn1cncn1)C1CC1 ZINC000336709856 350461441 /nfs/dbraw/zinc/46/14/41/350461441.db2.gz XNZCGQAEFVYHQK-JTQLQIEISA-N 1 2 219.292 0.902 20 30 BCEDLO CC[N@H+](CCC#N)[C@@H]1CCN(C2CC2)C1=O ZINC000336681615 350441840 /nfs/dbraw/zinc/44/18/40/350441840.db2.gz RBUUDMJDIFLMCW-LLVKDONJSA-N 1 2 221.304 0.985 20 30 BCEDLO CC[N@@H+](CCC#N)[C@@H]1CCN(C2CC2)C1=O ZINC000336681615 350441842 /nfs/dbraw/zinc/44/18/42/350441842.db2.gz RBUUDMJDIFLMCW-LLVKDONJSA-N 1 2 221.304 0.985 20 30 BCEDLO C=CC[C@H](CO)NC(=O)[C@@H]1CCn2cc[nH+]c2C1 ZINC000337050550 350546233 /nfs/dbraw/zinc/54/62/33/350546233.db2.gz JICDLKKRWLBXJJ-GHMZBOCLSA-N 1 2 249.314 0.499 20 30 BCEDLO C=CC[C@@H](CO)NC(=O)[C@H]1CCn2cc[nH+]c2C1 ZINC000337050552 350546267 /nfs/dbraw/zinc/54/62/67/350546267.db2.gz JICDLKKRWLBXJJ-QWRGUYRKSA-N 1 2 249.314 0.499 20 30 BCEDLO C=CCN1CC[C@H]([NH+]2C[C@H](C)O[C@@H](C)C2)C1=O ZINC000337123738 350557800 /nfs/dbraw/zinc/55/78/00/350557800.db2.gz CDQOPTHDWHICPO-SRVKXCTJSA-N 1 2 238.331 0.883 20 30 BCEDLO N#Cc1cccc(C[N@@H+]2CCO[C@H](C(N)=O)C2)c1 ZINC000051106640 350603671 /nfs/dbraw/zinc/60/36/71/350603671.db2.gz KALMXSYHYUTXJQ-LBPRGKRZSA-N 1 2 245.282 0.244 20 30 BCEDLO N#Cc1cccc(C[N@H+]2CCO[C@H](C(N)=O)C2)c1 ZINC000051106640 350603675 /nfs/dbraw/zinc/60/36/75/350603675.db2.gz KALMXSYHYUTXJQ-LBPRGKRZSA-N 1 2 245.282 0.244 20 30 BCEDLO C[C@@H](CC#N)[NH2+]CC(=O)N1CCCCC1 ZINC000067406058 350579777 /nfs/dbraw/zinc/57/97/77/350579777.db2.gz IXVJLEKRDGRGFF-JTQLQIEISA-N 1 2 209.293 0.891 20 30 BCEDLO C=C[C@@H]([NH2+]CCCCC(=O)OC)C(=O)OC ZINC000309521857 350696540 /nfs/dbraw/zinc/69/65/40/350696540.db2.gz AQZIICGOTTUITQ-SECBINFHSA-N 1 2 229.276 0.647 20 30 BCEDLO N#CC1CC[NH+](CC(=O)NCC2CC2)CC1 ZINC000057877993 191132267 /nfs/dbraw/zinc/13/22/67/191132267.db2.gz BELNGOKWLZHVNP-UHFFFAOYSA-N 1 2 221.304 0.748 20 30 BCEDLO CC[N@H+](CC(N)=O)Cc1ccnc(C#N)c1 ZINC000231820239 351383945 /nfs/dbraw/zinc/38/39/45/351383945.db2.gz DNEUNHCBVVONQQ-UHFFFAOYSA-N 1 2 218.260 0.260 20 30 BCEDLO CC[N@@H+](CC(N)=O)Cc1ccnc(C#N)c1 ZINC000231820239 351383948 /nfs/dbraw/zinc/38/39/48/351383948.db2.gz DNEUNHCBVVONQQ-UHFFFAOYSA-N 1 2 218.260 0.260 20 30 BCEDLO CS(=O)(=O)[C@H]1CCC[N@H+](CCCC#N)C1 ZINC000380066657 351339723 /nfs/dbraw/zinc/33/97/23/351339723.db2.gz IAUWXSBEOLWLMR-JTQLQIEISA-N 1 2 230.333 0.799 20 30 BCEDLO CS(=O)(=O)[C@H]1CCC[N@@H+](CCCC#N)C1 ZINC000380066657 351339726 /nfs/dbraw/zinc/33/97/26/351339726.db2.gz IAUWXSBEOLWLMR-JTQLQIEISA-N 1 2 230.333 0.799 20 30 BCEDLO C=CCNC(=O)C[N@H+](CC(=O)OC)[C@@H](C)CC ZINC000281393361 351889293 /nfs/dbraw/zinc/88/92/93/351889293.db2.gz PYSHQDSKCCLYPJ-JTQLQIEISA-N 1 2 242.319 0.562 20 30 BCEDLO C=CCNC(=O)C[N@@H+](CC(=O)OC)[C@@H](C)CC ZINC000281393361 351889294 /nfs/dbraw/zinc/88/92/94/351889294.db2.gz PYSHQDSKCCLYPJ-JTQLQIEISA-N 1 2 242.319 0.562 20 30 BCEDLO CCN(CC#N)C(=O)C=Cc1c[nH]c[nH+]1 ZINC000283438796 351971002 /nfs/dbraw/zinc/97/10/02/351971002.db2.gz JVVYCQSWRHYDDQ-ONEGZZNKSA-N 1 2 204.233 0.795 20 30 BCEDLO C[N@H+](CC#Cc1ccc(F)cc1)[C@@H]1CCNC1=O ZINC000340221436 352077475 /nfs/dbraw/zinc/07/74/75/352077475.db2.gz KAACPBMSKIOTHM-CYBMUJFWSA-N 1 2 246.285 0.998 20 30 BCEDLO C[N@@H+](CC#Cc1ccc(F)cc1)[C@@H]1CCNC1=O ZINC000340221436 352077479 /nfs/dbraw/zinc/07/74/79/352077479.db2.gz KAACPBMSKIOTHM-CYBMUJFWSA-N 1 2 246.285 0.998 20 30 BCEDLO CC(C)=CCO[NH+]=C(N)CN1CCOCC1 ZINC000288646615 352159877 /nfs/dbraw/zinc/15/98/77/352159877.db2.gz QPMWSHGEYHKUDY-UHFFFAOYSA-N 1 2 227.308 0.574 20 30 BCEDLO CCOC(=O)[C@H]1CCC[N@@H+]1CC#CCOC ZINC000613391099 363162913 /nfs/dbraw/zinc/16/29/13/363162913.db2.gz JUOCNXDAGGFQHO-LLVKDONJSA-N 1 2 225.288 0.664 20 30 BCEDLO CCOC(=O)[C@H]1CCC[N@H+]1CC#CCOC ZINC000613391099 363162917 /nfs/dbraw/zinc/16/29/17/363162917.db2.gz JUOCNXDAGGFQHO-LLVKDONJSA-N 1 2 225.288 0.664 20 30 BCEDLO C=CC[N@@H+](CCC#N)C[C@](C)(O)C(=O)OCC ZINC000292334681 352316011 /nfs/dbraw/zinc/31/60/11/352316011.db2.gz WPESFEDHXZJCKN-LBPRGKRZSA-N 1 2 240.303 0.702 20 30 BCEDLO C=CC[N@H+](CCC#N)C[C@](C)(O)C(=O)OCC ZINC000292334681 352316014 /nfs/dbraw/zinc/31/60/14/352316014.db2.gz WPESFEDHXZJCKN-LBPRGKRZSA-N 1 2 240.303 0.702 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+](C)CC[C@@H](C)O ZINC000300943070 363177269 /nfs/dbraw/zinc/17/72/69/363177269.db2.gz DUBOUSQDGHEPAP-RKDXNWHRSA-N 1 2 201.266 0.417 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+](C)CC[C@@H](C)O ZINC000300943070 363177270 /nfs/dbraw/zinc/17/72/70/363177270.db2.gz DUBOUSQDGHEPAP-RKDXNWHRSA-N 1 2 201.266 0.417 20 30 BCEDLO C[C@@H](CCC#N)[N@H+]1CC(=O)N(C)[C@@H](C)C1 ZINC000411698614 191204956 /nfs/dbraw/zinc/20/49/56/191204956.db2.gz XFHCQRVYVCXVBX-UWVGGRQHSA-N 1 2 209.293 0.841 20 30 BCEDLO C[C@@H](CCC#N)[N@@H+]1CC(=O)N(C)[C@@H](C)C1 ZINC000411698614 191204959 /nfs/dbraw/zinc/20/49/59/191204959.db2.gz XFHCQRVYVCXVBX-UWVGGRQHSA-N 1 2 209.293 0.841 20 30 BCEDLO C=CCNC(=O)C[NH2+]Cc1ncc(C)n1C ZINC000336747263 352749151 /nfs/dbraw/zinc/74/91/51/352749151.db2.gz XEOFPFDSGUWOIP-UHFFFAOYSA-N 1 2 222.292 0.120 20 30 BCEDLO C=CCNC(=O)CNCc1[nH+]cc(C)n1C ZINC000336747263 352749154 /nfs/dbraw/zinc/74/91/54/352749154.db2.gz XEOFPFDSGUWOIP-UHFFFAOYSA-N 1 2 222.292 0.120 20 30 BCEDLO Cc1cccn2cc(CC(=O)NCC#N)[nH+]c12 ZINC000334267691 352903196 /nfs/dbraw/zinc/90/31/96/352903196.db2.gz ZWJZMVSBQDZWLB-UHFFFAOYSA-N 1 2 228.255 0.825 20 30 BCEDLO C=CCNC(=O)C[N@H+]1C[C@H](C)OC[C@H]1CC ZINC000268541984 166368060 /nfs/dbraw/zinc/36/80/60/166368060.db2.gz GUFVUXBOJHBCHD-WDEREUQCSA-N 1 2 226.320 0.788 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1C[C@H](C)OC[C@H]1CC ZINC000268541984 166368063 /nfs/dbraw/zinc/36/80/63/166368063.db2.gz GUFVUXBOJHBCHD-WDEREUQCSA-N 1 2 226.320 0.788 20 30 BCEDLO C#CC[NH+]1CCN(CN2C[C@H](C)CC2=O)CC1 ZINC000113239369 353157657 /nfs/dbraw/zinc/15/76/57/353157657.db2.gz HKFWBPNMQCYHQV-GFCCVEGCSA-N 1 2 235.331 0.063 20 30 BCEDLO CC#CCNC(=O)NCc1[nH+]ccn1C ZINC000270729480 188090805 /nfs/dbraw/zinc/09/08/05/188090805.db2.gz QQZQSWVCJNAKPF-UHFFFAOYSA-N 1 2 206.249 0.243 20 30 BCEDLO C#Cc1ccc(C[N@@H+]2CCO[C@H](C(N)=O)C2)cc1 ZINC000278832632 188096144 /nfs/dbraw/zinc/09/61/44/188096144.db2.gz CREHEBNDSROECV-ZDUSSCGKSA-N 1 2 244.294 0.354 20 30 BCEDLO C#Cc1ccc(C[N@H+]2CCO[C@H](C(N)=O)C2)cc1 ZINC000278832632 188096146 /nfs/dbraw/zinc/09/61/46/188096146.db2.gz CREHEBNDSROECV-ZDUSSCGKSA-N 1 2 244.294 0.354 20 30 BCEDLO C=CCNC(=O)[C@H](C)N1CCn2cc[nH+]c2C1 ZINC000330783761 353186058 /nfs/dbraw/zinc/18/60/58/353186058.db2.gz QWOUASZSAHNZKV-JTQLQIEISA-N 1 2 234.303 0.389 20 30 BCEDLO N#CCC[NH+]=C([O-])NC[C@@H]1CCc2[nH+]ccn2C1 ZINC000331013737 353212030 /nfs/dbraw/zinc/21/20/30/353212030.db2.gz WTNBEHSOIOLDKN-JTQLQIEISA-N 1 2 247.302 0.863 20 30 BCEDLO N#CCCNC([O-])=[NH+]C[C@@H]1CCc2[nH+]ccn2C1 ZINC000331013737 353212033 /nfs/dbraw/zinc/21/20/33/353212033.db2.gz WTNBEHSOIOLDKN-JTQLQIEISA-N 1 2 247.302 0.863 20 30 BCEDLO N#CCCNC(=O)NC[C@@H]1CCc2[nH+]ccn2C1 ZINC000331013737 353212037 /nfs/dbraw/zinc/21/20/37/353212037.db2.gz WTNBEHSOIOLDKN-JTQLQIEISA-N 1 2 247.302 0.863 20 30 BCEDLO CC[N@H+](C[C@H](C)C#N)C[C@H]1CCS(=O)(=O)C1 ZINC000331239596 353236183 /nfs/dbraw/zinc/23/61/83/353236183.db2.gz MGBBNMAJOICKRB-GHMZBOCLSA-N 1 2 244.360 0.903 20 30 BCEDLO CC[N@@H+](C[C@H](C)C#N)C[C@H]1CCS(=O)(=O)C1 ZINC000331239596 353236185 /nfs/dbraw/zinc/23/61/85/353236185.db2.gz MGBBNMAJOICKRB-GHMZBOCLSA-N 1 2 244.360 0.903 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1ccoc1C(=O)OC ZINC000336767983 353274620 /nfs/dbraw/zinc/27/46/20/353274620.db2.gz QJKGJCFEUDIALM-SECBINFHSA-N 1 2 225.244 0.703 20 30 BCEDLO C=CCNC(=O)N1CC[C@@H]2OCC[N@@H+](C)[C@@H]2C1 ZINC000283887122 166376063 /nfs/dbraw/zinc/37/60/63/166376063.db2.gz HHPOCNHNCTVHAM-MNOVXSKESA-N 1 2 239.319 0.287 20 30 BCEDLO C=CCNC(=O)N1CC[C@@H]2OCC[N@H+](C)[C@@H]2C1 ZINC000283887122 166376066 /nfs/dbraw/zinc/37/60/66/166376066.db2.gz HHPOCNHNCTVHAM-MNOVXSKESA-N 1 2 239.319 0.287 20 30 BCEDLO CNS(=O)(=O)CCC[N@H+](C)[C@@H](C)CC#N ZINC000161985950 353301398 /nfs/dbraw/zinc/30/13/98/353301398.db2.gz XIOKTPWTHYBNJE-VIFPVBQESA-N 1 2 233.337 0.160 20 30 BCEDLO CNS(=O)(=O)CCC[N@@H+](C)[C@@H](C)CC#N ZINC000161985950 353301400 /nfs/dbraw/zinc/30/14/00/353301400.db2.gz XIOKTPWTHYBNJE-VIFPVBQESA-N 1 2 233.337 0.160 20 30 BCEDLO C#CC[NH+](CC#C)CC(=O)N(CC=C)CC=C ZINC000076185487 353331774 /nfs/dbraw/zinc/33/17/74/353331774.db2.gz SDQNJIQAQQAJCJ-UHFFFAOYSA-N 1 2 230.311 0.755 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCOC[C@H]1C1CCC1 ZINC000563708400 353324724 /nfs/dbraw/zinc/32/47/24/353324724.db2.gz RSNYKYWSXDEBLO-LBPRGKRZSA-N 1 2 238.331 0.790 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCOC[C@H]1C1CCC1 ZINC000563708400 353324727 /nfs/dbraw/zinc/32/47/27/353324727.db2.gz RSNYKYWSXDEBLO-LBPRGKRZSA-N 1 2 238.331 0.790 20 30 BCEDLO C=CCN1CC[C@H](N(C)Cc2c[nH+]cn2C)C1=O ZINC000281246425 353439419 /nfs/dbraw/zinc/43/94/19/353439419.db2.gz MDROWNYNARSOOD-LBPRGKRZSA-N 1 2 248.330 0.639 20 30 BCEDLO C=CCN1CC[C@H]([N@H+](C)Cc2ccno2)C1=O ZINC000281171670 353436601 /nfs/dbraw/zinc/43/66/01/353436601.db2.gz AEUNMAZVAFJFFR-NSHDSACASA-N 1 2 235.287 0.893 20 30 BCEDLO C=CCN1CC[C@H]([N@@H+](C)Cc2ccno2)C1=O ZINC000281171670 353436602 /nfs/dbraw/zinc/43/66/02/353436602.db2.gz AEUNMAZVAFJFFR-NSHDSACASA-N 1 2 235.287 0.893 20 30 BCEDLO C=CCN1CC[C@H]([N@H+](C)CC2OCCO2)C1=O ZINC000281182294 353437234 /nfs/dbraw/zinc/43/72/34/353437234.db2.gz AZTXJUALLXBRHR-JTQLQIEISA-N 1 2 240.303 0.078 20 30 BCEDLO C=CCN1CC[C@H]([N@@H+](C)CC2OCCO2)C1=O ZINC000281182294 353437238 /nfs/dbraw/zinc/43/72/38/353437238.db2.gz AZTXJUALLXBRHR-JTQLQIEISA-N 1 2 240.303 0.078 20 30 BCEDLO C=CCN1CC[C@@H]([N@H+](C)Cc2ccno2)C1=O ZINC000281171668 353437351 /nfs/dbraw/zinc/43/73/51/353437351.db2.gz AEUNMAZVAFJFFR-LLVKDONJSA-N 1 2 235.287 0.893 20 30 BCEDLO C=CCN1CC[C@@H]([N@@H+](C)Cc2ccno2)C1=O ZINC000281171668 353437354 /nfs/dbraw/zinc/43/73/54/353437354.db2.gz AEUNMAZVAFJFFR-LLVKDONJSA-N 1 2 235.287 0.893 20 30 BCEDLO C=CCNC(=O)CNC(=O)Nc1cc[nH+]c(C)c1 ZINC000182641734 353487125 /nfs/dbraw/zinc/48/71/25/353487125.db2.gz ROVGSIXCRWFCRW-UHFFFAOYSA-N 1 2 248.286 0.814 20 30 BCEDLO C#CC[NH+](CC#C)[C@H]1CCN(CC=C)C1=O ZINC000282041382 353461899 /nfs/dbraw/zinc/46/18/99/353461899.db2.gz QXLWVUDWVKCWRV-LBPRGKRZSA-N 1 2 216.284 0.342 20 30 BCEDLO C=CCN1CC[C@H]([N@H+]2CCO[C@@H](C)C2)C1=O ZINC000282086454 353462634 /nfs/dbraw/zinc/46/26/34/353462634.db2.gz UXDRJZBTVNHLIS-QWRGUYRKSA-N 1 2 224.304 0.494 20 30 BCEDLO C=CCN1CC[C@H]([N@@H+]2CCO[C@@H](C)C2)C1=O ZINC000282086454 353462636 /nfs/dbraw/zinc/46/26/36/353462636.db2.gz UXDRJZBTVNHLIS-QWRGUYRKSA-N 1 2 224.304 0.494 20 30 BCEDLO C=CCNC(=O)C[NH2+][C@@H](C)c1cc(C)n(C)n1 ZINC000282408504 353471561 /nfs/dbraw/zinc/47/15/61/353471561.db2.gz CEOIMUJGTSNPBY-JTQLQIEISA-N 1 2 236.319 0.681 20 30 BCEDLO C#CC[N@@H+](C)[C@H](C)C(=O)Nc1ncccn1 ZINC000192223441 353538463 /nfs/dbraw/zinc/53/84/63/353538463.db2.gz SGNZLFMPBMPYOB-SECBINFHSA-N 1 2 218.260 0.369 20 30 BCEDLO C#CC[N@H+](C)[C@H](C)C(=O)Nc1ncccn1 ZINC000192223441 353538465 /nfs/dbraw/zinc/53/84/65/353538465.db2.gz SGNZLFMPBMPYOB-SECBINFHSA-N 1 2 218.260 0.369 20 30 BCEDLO CC#CC(=O)N(C)[C@H](C)C[NH+]1CCOCC1 ZINC000283740747 353503662 /nfs/dbraw/zinc/50/36/62/353503662.db2.gz GYNFHNOSDLJWDX-LLVKDONJSA-N 1 2 224.304 0.189 20 30 BCEDLO C#C[C@@H](C)NC(=O)C(C)(C)[NH+]1CCOCC1 ZINC000283797598 353504668 /nfs/dbraw/zinc/50/46/68/353504668.db2.gz QAHZARTWGSLEOV-SNVBAGLBSA-N 1 2 224.304 0.235 20 30 BCEDLO C#CCN(CC)C(=O)CCc1[nH]cc[nH+]1 ZINC000287756998 353586343 /nfs/dbraw/zinc/58/63/43/353586343.db2.gz LWTVSVJCMMHHIY-UHFFFAOYSA-N 1 2 205.261 0.824 20 30 BCEDLO COC(=O)[C@H](O)C1CC[NH+](CCC#N)CC1 ZINC000135360980 353551013 /nfs/dbraw/zinc/55/10/13/353551013.db2.gz KRPNCBWKXMNDKQ-SNVBAGLBSA-N 1 2 226.276 0.146 20 30 BCEDLO C#CCC(CC#C)C(=O)NCCn1cc[nH+]c1 ZINC000287104744 353572103 /nfs/dbraw/zinc/57/21/03/353572103.db2.gz JSPSBHSMLXUSCJ-UHFFFAOYSA-N 1 2 229.283 0.662 20 30 BCEDLO C=C[C@@](C)(O)CC(=O)N[C@H](C)Cn1cc[nH+]c1 ZINC000289672811 353625051 /nfs/dbraw/zinc/62/50/51/353625051.db2.gz WQBHVEHONLOYGB-ZYHUDNBSSA-N 1 2 237.303 0.715 20 30 BCEDLO C#CC[N@@H+](C)Cc1ccccc1S(N)(=O)=O ZINC000289501789 353629982 /nfs/dbraw/zinc/62/99/82/353629982.db2.gz KTSUNLOEHRFSLI-UHFFFAOYSA-N 1 2 238.312 0.399 20 30 BCEDLO C#CC[N@H+](C)Cc1ccccc1S(N)(=O)=O ZINC000289501789 353629986 /nfs/dbraw/zinc/62/99/86/353629986.db2.gz KTSUNLOEHRFSLI-UHFFFAOYSA-N 1 2 238.312 0.399 20 30 BCEDLO CCCC[N@@H+]1CCOC[C@@H]1C(=O)N[C@@H](C)C#N ZINC000184329998 353645325 /nfs/dbraw/zinc/64/53/25/353645325.db2.gz KZRMCQCIPOWALL-WDEREUQCSA-N 1 2 239.319 0.516 20 30 BCEDLO CCCC[N@H+]1CCOC[C@@H]1C(=O)N[C@@H](C)C#N ZINC000184329998 353645330 /nfs/dbraw/zinc/64/53/30/353645330.db2.gz KZRMCQCIPOWALL-WDEREUQCSA-N 1 2 239.319 0.516 20 30 BCEDLO CC#CCNC(=O)NCCCn1cc[nH+]c1 ZINC000290686431 353668143 /nfs/dbraw/zinc/66/81/43/353668143.db2.gz QPHYKDSKZXZNIU-UHFFFAOYSA-N 1 2 220.276 0.596 20 30 BCEDLO C#CCN(C)C(=O)NCc1ccc(N(C)C)[nH+]c1 ZINC000292388676 353712148 /nfs/dbraw/zinc/71/21/48/353712148.db2.gz LFFCGJXJIHVNPX-UHFFFAOYSA-N 1 2 246.314 0.922 20 30 BCEDLO C#CCC[NH+]1CCN(Cc2n[nH]c(C)n2)CC1 ZINC000293014266 353730867 /nfs/dbraw/zinc/73/08/67/353730867.db2.gz BYLNTXDTBVWWCH-UHFFFAOYSA-N 1 2 233.319 0.254 20 30 BCEDLO C#CCNC(=O)CC[N@@H+](CC(F)F)C1CC1 ZINC000292964584 353731012 /nfs/dbraw/zinc/73/10/12/353731012.db2.gz CZUNHALOQCWGAN-UHFFFAOYSA-N 1 2 230.258 0.855 20 30 BCEDLO C#CCNC(=O)CC[N@H+](CC(F)F)C1CC1 ZINC000292964584 353731014 /nfs/dbraw/zinc/73/10/14/353731014.db2.gz CZUNHALOQCWGAN-UHFFFAOYSA-N 1 2 230.258 0.855 20 30 BCEDLO C=CCOCC[N@H+]1CCSC[C@H]1C(N)=O ZINC000293850354 353761357 /nfs/dbraw/zinc/76/13/57/353761357.db2.gz RGDNPSZTZRZJGP-VIFPVBQESA-N 1 2 230.333 0.092 20 30 BCEDLO C=CCOCC[N@@H+]1CCSC[C@H]1C(N)=O ZINC000293850354 353761359 /nfs/dbraw/zinc/76/13/59/353761359.db2.gz RGDNPSZTZRZJGP-VIFPVBQESA-N 1 2 230.333 0.092 20 30 BCEDLO C#CCNC(=O)CC[N@@H+](C)Cc1ccon1 ZINC000293044497 353736829 /nfs/dbraw/zinc/73/68/29/353736829.db2.gz KBWGIALLZFFCBG-UHFFFAOYSA-N 1 2 221.260 0.246 20 30 BCEDLO C#CCNC(=O)CC[N@H+](C)Cc1ccon1 ZINC000293044497 353736831 /nfs/dbraw/zinc/73/68/31/353736831.db2.gz KBWGIALLZFFCBG-UHFFFAOYSA-N 1 2 221.260 0.246 20 30 BCEDLO C#C[C@@H](C)NC(=O)NCCn1cc[nH+]c1 ZINC000186100182 353870979 /nfs/dbraw/zinc/87/09/79/353870979.db2.gz PHVFMJCGZDPUCM-SECBINFHSA-N 1 2 206.249 0.204 20 30 BCEDLO C[C@]1(F)CC[N@H+](CC(=O)NC2(C#N)CCC2)C1 ZINC000334536909 353923948 /nfs/dbraw/zinc/92/39/48/353923948.db2.gz JVOJXMZQAJXFJA-NSHDSACASA-N 1 2 239.294 0.983 20 30 BCEDLO C[C@]1(F)CC[N@@H+](CC(=O)NC2(C#N)CCC2)C1 ZINC000334536909 353923951 /nfs/dbraw/zinc/92/39/51/353923951.db2.gz JVOJXMZQAJXFJA-NSHDSACASA-N 1 2 239.294 0.983 20 30 BCEDLO C=C[C@@H]1OCC[C@H]1CNC(=O)Cn1cc[nH+]c1 ZINC000577948120 366127141 /nfs/dbraw/zinc/12/71/41/366127141.db2.gz OJHBPOVBZFKIST-QWRGUYRKSA-N 1 2 235.287 0.590 20 30 BCEDLO C=CCOCC(=O)N[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000344342811 354236950 /nfs/dbraw/zinc/23/69/50/354236950.db2.gz BFMMKHHVRSFBJF-SECBINFHSA-N 1 2 235.287 0.586 20 30 BCEDLO C=CCOCC(=O)N[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000344342811 354236954 /nfs/dbraw/zinc/23/69/54/354236954.db2.gz BFMMKHHVRSFBJF-SECBINFHSA-N 1 2 235.287 0.586 20 30 BCEDLO N#Cc1ccc(C(=O)NCc2[nH]cc[nH+]2)cn1 ZINC000115381002 181100151 /nfs/dbraw/zinc/10/01/51/181100151.db2.gz UVUGARWMGJYJLY-UHFFFAOYSA-N 1 2 227.227 0.606 20 30 BCEDLO C=CCCCNC(=O)[C@@H]1COCC[N@H+]1CC ZINC000344477162 354269133 /nfs/dbraw/zinc/26/91/33/354269133.db2.gz AZFGRGYJNCFZBF-NSHDSACASA-N 1 2 226.320 0.790 20 30 BCEDLO C=CCCCNC(=O)[C@@H]1COCC[N@@H+]1CC ZINC000344477162 354269135 /nfs/dbraw/zinc/26/91/35/354269135.db2.gz AZFGRGYJNCFZBF-NSHDSACASA-N 1 2 226.320 0.790 20 30 BCEDLO N#Cc1ccc(C[N@@H+]2CCN3C(=O)NC[C@H]3C2)o1 ZINC000091864962 181103620 /nfs/dbraw/zinc/10/36/20/181103620.db2.gz OEVHJIFQVVNJPD-VIFPVBQESA-N 1 2 246.270 0.361 20 30 BCEDLO N#Cc1ccc(C[N@H+]2CCN3C(=O)NC[C@H]3C2)o1 ZINC000091864962 181103621 /nfs/dbraw/zinc/10/36/21/181103621.db2.gz OEVHJIFQVVNJPD-VIFPVBQESA-N 1 2 246.270 0.361 20 30 BCEDLO N#Cc1ccc(NCC[NH+]2CCOCC2)nn1 ZINC000301842752 181120990 /nfs/dbraw/zinc/12/09/90/181120990.db2.gz QQXLCRSOQZRXQH-UHFFFAOYSA-N 1 2 233.275 0.092 20 30 BCEDLO N#Cc1ccc(NC[C@H]2C[NH+]3CCN2CC3)nc1 ZINC000269530705 181123704 /nfs/dbraw/zinc/12/37/04/181123704.db2.gz YOIRFZZGKZVZLF-LBPRGKRZSA-N 1 2 243.314 0.365 20 30 BCEDLO N#Cc1ccc(NC[C@H]2CN3CC[NH+]2CC3)nc1 ZINC000269530705 181123705 /nfs/dbraw/zinc/12/37/05/181123705.db2.gz YOIRFZZGKZVZLF-LBPRGKRZSA-N 1 2 243.314 0.365 20 30 BCEDLO C=CCNC(=O)N[C@H]1CCn2cc[nH+]c2C1 ZINC000334658134 354453340 /nfs/dbraw/zinc/45/33/40/354453340.db2.gz YBIKXEUXBZHIMV-VIFPVBQESA-N 1 2 220.276 0.683 20 30 BCEDLO N#Cc1ccc([C@H](C(N)=O)[N@@H+]2CC[C@H](O)C2)cc1 ZINC000304161521 181129704 /nfs/dbraw/zinc/12/97/04/181129704.db2.gz NZHMEBOMCCSZSB-NWDGAFQWSA-N 1 2 245.282 0.151 20 30 BCEDLO N#Cc1ccc([C@H](C(N)=O)[N@H+]2CC[C@H](O)C2)cc1 ZINC000304161521 181129706 /nfs/dbraw/zinc/12/97/06/181129706.db2.gz NZHMEBOMCCSZSB-NWDGAFQWSA-N 1 2 245.282 0.151 20 30 BCEDLO C[C@@H](C#N)C(=O)NCc1ccc(N(C)C)[nH+]c1 ZINC000345794072 354770351 /nfs/dbraw/zinc/77/03/51/354770351.db2.gz XSDGPWWJUVASED-VIFPVBQESA-N 1 2 232.287 0.923 20 30 BCEDLO C=C[C@@H]([NH2+]C[C@H]1CCCOC1)C(=O)OC ZINC000301048672 363382871 /nfs/dbraw/zinc/38/28/71/363382871.db2.gz QRRKQHQXLVTPQK-NXEZZACHSA-N 1 2 213.277 0.730 20 30 BCEDLO C=C[C@H]([NH2+][C@H]1CCOC[C@@H]1C)C(=O)OC ZINC000301052713 363393755 /nfs/dbraw/zinc/39/37/55/363393755.db2.gz WRZSEIPGTQPKQN-GUBZILKMSA-N 1 2 213.277 0.729 20 30 BCEDLO C=CCNC(=O)CNc1cc[nH+]c2ccncc12 ZINC000346253187 354880913 /nfs/dbraw/zinc/88/09/13/354880913.db2.gz ADWPDCSXZODMBM-UHFFFAOYSA-N 1 2 242.282 0.766 20 30 BCEDLO C=CCOCCC[N@H+]1CCO[C@@H](C)[C@@H]1C(N)=O ZINC000346449382 354944955 /nfs/dbraw/zinc/94/49/55/354944955.db2.gz DVJIDQNQMDQICZ-WDEREUQCSA-N 1 2 242.319 0.154 20 30 BCEDLO C=CCOCCC[N@@H+]1CCO[C@@H](C)[C@@H]1C(N)=O ZINC000346449382 354944957 /nfs/dbraw/zinc/94/49/57/354944957.db2.gz DVJIDQNQMDQICZ-WDEREUQCSA-N 1 2 242.319 0.154 20 30 BCEDLO C#CC[NH+]1CCN(c2ccncc2C#N)CC1 ZINC000399373925 355867724 /nfs/dbraw/zinc/86/77/24/355867724.db2.gz LLJRGVJXFDQUTG-UHFFFAOYSA-N 1 2 226.283 0.708 20 30 BCEDLO CN(Cc1[nH]cc[nH+]1)c1nccnc1C#N ZINC000345662557 355923297 /nfs/dbraw/zinc/92/32/97/355923297.db2.gz KJPPITWABJGMFQ-UHFFFAOYSA-N 1 2 214.232 0.708 20 30 BCEDLO Cc1n[nH]c(CCNC(=O)[C@H]2CCC[N@H+]2C)n1 ZINC000329105486 355896055 /nfs/dbraw/zinc/89/60/55/355896055.db2.gz OKWYXWBYGKRDHK-SECBINFHSA-N 1 2 237.307 0.706 20 30 BCEDLO Cc1n[nH]c(CCNC(=O)[C@H]2CCC[N@@H+]2C)n1 ZINC000329105486 355896061 /nfs/dbraw/zinc/89/60/61/355896061.db2.gz OKWYXWBYGKRDHK-SECBINFHSA-N 1 2 237.307 0.706 20 30 BCEDLO C[C@@H]1OCC[C@@H]1C(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000329115314 355897464 /nfs/dbraw/zinc/89/74/64/355897464.db2.gz MQHKVDNSKWFTHP-AXFHLTTASA-N 1 2 242.319 0.699 20 30 BCEDLO C[C@@H]1OCC[C@@H]1C(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000329115314 355897466 /nfs/dbraw/zinc/89/74/66/355897466.db2.gz MQHKVDNSKWFTHP-AXFHLTTASA-N 1 2 242.319 0.699 20 30 BCEDLO C=C[C@H]([NH2+]CC[C@@H](C)OC)C(=O)OC ZINC000389333925 355974520 /nfs/dbraw/zinc/97/45/20/355974520.db2.gz VZJMMZPRBVROQU-BDAKNGLRSA-N 1 2 201.266 0.729 20 30 BCEDLO CC[N@H+](CCC#N)CCN1CCO[C@@H](C)C1 ZINC000351496232 356003206 /nfs/dbraw/zinc/00/32/06/356003206.db2.gz WATRQCCJERVZDE-LBPRGKRZSA-N 1 2 225.336 0.943 20 30 BCEDLO CC[N@@H+](CCC#N)CCN1CCO[C@@H](C)C1 ZINC000351496232 356003207 /nfs/dbraw/zinc/00/32/07/356003207.db2.gz WATRQCCJERVZDE-LBPRGKRZSA-N 1 2 225.336 0.943 20 30 BCEDLO COC(=O)C[C@H]1C[N@@H+]([C@H](C)CCC#N)CCO1 ZINC000351223164 355962611 /nfs/dbraw/zinc/96/26/11/355962611.db2.gz HJSDWZJLXLWKFQ-MNOVXSKESA-N 1 2 240.303 0.943 20 30 BCEDLO COC(=O)C[C@H]1C[N@H+]([C@H](C)CCC#N)CCO1 ZINC000351223164 355962614 /nfs/dbraw/zinc/96/26/14/355962614.db2.gz HJSDWZJLXLWKFQ-MNOVXSKESA-N 1 2 240.303 0.943 20 30 BCEDLO C=CCCNC(=O)C[N@@H+](C)CC(=O)NC(C)C ZINC000617612840 356187005 /nfs/dbraw/zinc/18/70/05/356187005.db2.gz SSPALUOWKMQLMP-UHFFFAOYSA-N 1 2 241.335 0.135 20 30 BCEDLO C=CCCNC(=O)C[N@H+](C)CC(=O)NC(C)C ZINC000617612840 356187006 /nfs/dbraw/zinc/18/70/06/356187006.db2.gz SSPALUOWKMQLMP-UHFFFAOYSA-N 1 2 241.335 0.135 20 30 BCEDLO C=CCCNC(=O)[C@H]1COCC[N@H+]1CC ZINC000617617012 356192754 /nfs/dbraw/zinc/19/27/54/356192754.db2.gz RFZLVFAWUWYMMO-SNVBAGLBSA-N 1 2 212.293 0.399 20 30 BCEDLO C=CCCNC(=O)[C@H]1COCC[N@@H+]1CC ZINC000617617012 356192759 /nfs/dbraw/zinc/19/27/59/356192759.db2.gz RFZLVFAWUWYMMO-SNVBAGLBSA-N 1 2 212.293 0.399 20 30 BCEDLO N#CCCC[N@@H+]1CCO[C@@H](C(=O)C2CC2)C1 ZINC000331364053 356198072 /nfs/dbraw/zinc/19/80/72/356198072.db2.gz AYNCNCFPRIQVCC-LLVKDONJSA-N 1 2 222.288 0.970 20 30 BCEDLO N#CCCC[N@H+]1CCO[C@@H](C(=O)C2CC2)C1 ZINC000331364053 356198074 /nfs/dbraw/zinc/19/80/74/356198074.db2.gz AYNCNCFPRIQVCC-LLVKDONJSA-N 1 2 222.288 0.970 20 30 BCEDLO C=CCCC(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000623268618 356342770 /nfs/dbraw/zinc/34/27/70/356342770.db2.gz RSTHYWJENPTLAL-SECBINFHSA-N 1 2 205.261 0.890 20 30 BCEDLO C=CCCOCC(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000623270835 356385753 /nfs/dbraw/zinc/38/57/53/356385753.db2.gz NEEJTEGSBUZDFS-JTQLQIEISA-N 1 2 235.287 0.517 20 30 BCEDLO C[C@@H]1C[C@]1(C#N)C(=O)N1CC[NH+](C2CC2)CC1 ZINC000336244684 134141018 /nfs/dbraw/zinc/14/10/18/134141018.db2.gz LKSZYTGNYQNYSL-ZWNOBZJWSA-N 1 2 233.315 0.843 20 30 BCEDLO C[C@@H](C(=O)NC1(C#N)CCC1)[N@@H+]1CC[C@H](F)C1 ZINC000336263181 134141457 /nfs/dbraw/zinc/14/14/57/134141457.db2.gz WETFCANEVBMXGI-UWVGGRQHSA-N 1 2 239.294 0.981 20 30 BCEDLO C[C@@H](C(=O)NC1(C#N)CCC1)[N@H+]1CC[C@H](F)C1 ZINC000336263181 134141458 /nfs/dbraw/zinc/14/14/58/134141458.db2.gz WETFCANEVBMXGI-UWVGGRQHSA-N 1 2 239.294 0.981 20 30 BCEDLO C[C@H]1C(=O)NCCC[N@H+]1CC1(C#N)CCC1 ZINC000336272817 134142085 /nfs/dbraw/zinc/14/20/85/134142085.db2.gz BRSUVZIRLJOJDX-JTQLQIEISA-N 1 2 221.304 0.891 20 30 BCEDLO C[C@H]1C(=O)NCCC[N@@H+]1CC1(C#N)CCC1 ZINC000336272817 134142086 /nfs/dbraw/zinc/14/20/86/134142086.db2.gz BRSUVZIRLJOJDX-JTQLQIEISA-N 1 2 221.304 0.891 20 30 BCEDLO Cn1cc[nH+]c1CNC(=O)NCC(C)(C)C#N ZINC000352742719 134151879 /nfs/dbraw/zinc/15/18/79/134151879.db2.gz DMXKJVYPAGYHOT-UHFFFAOYSA-N 1 2 235.291 0.769 20 30 BCEDLO N#CCC1(O)CN(c2cc[nH+]c(C3CC3)n2)C1 ZINC000302483505 134157934 /nfs/dbraw/zinc/15/79/34/134157934.db2.gz XAMJKYYVOUWEIV-UHFFFAOYSA-N 1 2 230.271 0.819 20 30 BCEDLO C[C@@H](C#N)C(=O)NC[C@H](C)Cn1cc[nH+]c1 ZINC000353011806 134158873 /nfs/dbraw/zinc/15/88/73/134158873.db2.gz MYPJSWKIWLYNPK-UWVGGRQHSA-N 1 2 220.276 0.795 20 30 BCEDLO Cc1cc(N2CC[C@@](C)(C(N)=O)C2)c(C#N)c[nH+]1 ZINC000399426258 356699123 /nfs/dbraw/zinc/69/91/23/356699123.db2.gz JLENUJVYFLTYRY-CYBMUJFWSA-N 1 2 244.298 0.963 20 30 BCEDLO CNC(=O)CC[C@H]1CCCC[N@@H+]1CC#N ZINC000353163604 134162328 /nfs/dbraw/zinc/16/23/28/134162328.db2.gz CPDBPVHWXDCBTP-SNVBAGLBSA-N 1 2 209.293 0.891 20 30 BCEDLO CNC(=O)CC[C@H]1CCCC[N@H+]1CC#N ZINC000353163604 134162329 /nfs/dbraw/zinc/16/23/29/134162329.db2.gz CPDBPVHWXDCBTP-SNVBAGLBSA-N 1 2 209.293 0.891 20 30 BCEDLO Cn1nnnc1C[N@H+](C)CC(C)(C)CCC#N ZINC000354993965 134171175 /nfs/dbraw/zinc/17/11/75/134171175.db2.gz QHBXLCUOHTVWOU-UHFFFAOYSA-N 1 2 236.323 0.972 20 30 BCEDLO Cn1nnnc1C[N@@H+](C)CC(C)(C)CCC#N ZINC000354993965 134171176 /nfs/dbraw/zinc/17/11/76/134171176.db2.gz QHBXLCUOHTVWOU-UHFFFAOYSA-N 1 2 236.323 0.972 20 30 BCEDLO Cc1[nH]c(C(=O)NCC2(C#N)CC2)c[nH+]1 ZINC000580396264 356761767 /nfs/dbraw/zinc/76/17/67/356761767.db2.gz NALQJYMCFDEQOB-UHFFFAOYSA-N 1 2 204.233 0.752 20 30 BCEDLO C=C(C)[C@@H](CO)[N@H+]1CCO[C@H](OC)C1 ZINC000639833852 356820105 /nfs/dbraw/zinc/82/01/05/356820105.db2.gz MLPXUSAHJWSNIA-ZJUUUORDSA-N 1 2 201.266 0.228 20 30 BCEDLO C=C(C)[C@@H](CO)[N@@H+]1CCO[C@H](OC)C1 ZINC000639833852 356820107 /nfs/dbraw/zinc/82/01/07/356820107.db2.gz MLPXUSAHJWSNIA-ZJUUUORDSA-N 1 2 201.266 0.228 20 30 BCEDLO C=CC[N@@H+]1CCO[C@H](Cn2ccnn2)C1 ZINC000639862682 356870994 /nfs/dbraw/zinc/87/09/94/356870994.db2.gz YHPHKYUPQMYFAP-JTQLQIEISA-N 1 2 208.265 0.165 20 30 BCEDLO C=CC[N@H+]1CCO[C@H](Cn2ccnn2)C1 ZINC000639862682 356870996 /nfs/dbraw/zinc/87/09/96/356870996.db2.gz YHPHKYUPQMYFAP-JTQLQIEISA-N 1 2 208.265 0.165 20 30 BCEDLO N#CCCCNC(=O)N1CCn2c[nH+]cc2C1 ZINC000359187372 356884809 /nfs/dbraw/zinc/88/48/09/356884809.db2.gz DGXWISBIWJOCRX-UHFFFAOYSA-N 1 2 233.275 0.712 20 30 BCEDLO Cc1cc(C[NH+]2CCN(CC#N)CC2)on1 ZINC000053456452 356984642 /nfs/dbraw/zinc/98/46/42/356984642.db2.gz JDOSNNKUYGKCLB-UHFFFAOYSA-N 1 2 220.276 0.624 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1nc(C2CCC2)no1 ZINC000639865001 356954617 /nfs/dbraw/zinc/95/46/17/356954617.db2.gz MMMKQGOJLLEKCK-SECBINFHSA-N 1 2 223.276 0.974 20 30 BCEDLO C[C@H](C#N)C(=O)NCc1ccc[nH+]c1N(C)C ZINC000357828083 134185516 /nfs/dbraw/zinc/18/55/16/134185516.db2.gz NNOATFHIZZNPFM-SECBINFHSA-N 1 2 232.287 0.923 20 30 BCEDLO C=CC[C@@H](CO)NC(=O)NCc1c[nH+]cn1C ZINC000358120687 134186959 /nfs/dbraw/zinc/18/69/59/134186959.db2.gz QRKPBIXNPCJVAP-VIFPVBQESA-N 1 2 238.291 0.156 20 30 BCEDLO C=CC[C@H](CO)CNC(=O)CCc1c[nH+]c[nH]1 ZINC000355625532 538798924 /nfs/dbraw/zinc/79/89/24/538798924.db2.gz ZLEPZMJAPSFATH-JTQLQIEISA-N 1 2 237.303 0.643 20 30 BCEDLO C=CC[C@H](CO)CNC(=O)CCc1c[nH]c[nH+]1 ZINC000355625532 538798927 /nfs/dbraw/zinc/79/89/27/538798927.db2.gz ZLEPZMJAPSFATH-JTQLQIEISA-N 1 2 237.303 0.643 20 30 BCEDLO CCC[C@@H](C#N)NC(=O)[C@@H]1C[N@H+](C)CCO1 ZINC000610257914 357389193 /nfs/dbraw/zinc/38/91/93/357389193.db2.gz GYFFUBMTPIRWNJ-UWVGGRQHSA-N 1 2 225.292 0.125 20 30 BCEDLO CCC[C@@H](C#N)NC(=O)[C@@H]1C[N@@H+](C)CCO1 ZINC000610257914 357389197 /nfs/dbraw/zinc/38/91/97/357389197.db2.gz GYFFUBMTPIRWNJ-UWVGGRQHSA-N 1 2 225.292 0.125 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)CC(F)(F)F ZINC000582789161 357395706 /nfs/dbraw/zinc/39/57/06/357395706.db2.gz STBCEAOGGQYFQO-QMMMGPOBSA-N 1 2 237.225 0.899 20 30 BCEDLO CC#CCC[N@@H+](CCOC)CC(=O)OCC ZINC000360455957 134200692 /nfs/dbraw/zinc/20/06/92/134200692.db2.gz QDHBUCVVDRDSOQ-UHFFFAOYSA-N 1 2 227.304 0.911 20 30 BCEDLO CC#CCC[N@H+](CCOC)CC(=O)OCC ZINC000360455957 134200693 /nfs/dbraw/zinc/20/06/93/134200693.db2.gz QDHBUCVVDRDSOQ-UHFFFAOYSA-N 1 2 227.304 0.911 20 30 BCEDLO CCC[NH2+][C@H](C)C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000582843950 357414774 /nfs/dbraw/zinc/41/47/74/357414774.db2.gz IKAWZPGXOFMMOJ-SSDOTTSWSA-N 1 2 246.274 0.480 20 30 BCEDLO C=CCNC(=O)C[N@H+]1C[C@@H](C)O[C@H](C2CC2)C1 ZINC000369391295 134222179 /nfs/dbraw/zinc/22/21/79/134222179.db2.gz LGDQPZFAJMFJPO-PWSUYJOCSA-N 1 2 238.331 0.788 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1C[C@@H](C)O[C@H](C2CC2)C1 ZINC000369391295 134222180 /nfs/dbraw/zinc/22/21/80/134222180.db2.gz LGDQPZFAJMFJPO-PWSUYJOCSA-N 1 2 238.331 0.788 20 30 BCEDLO COC[C@H](C)OC[C@H](O)C[N@H+](C)CCC#N ZINC000234805353 357831288 /nfs/dbraw/zinc/83/12/88/357831288.db2.gz PUULUQSJBJXBCV-WDEREUQCSA-N 1 2 230.308 0.244 20 30 BCEDLO COC[C@H](C)OC[C@H](O)C[N@@H+](C)CCC#N ZINC000234805353 357831292 /nfs/dbraw/zinc/83/12/92/357831292.db2.gz PUULUQSJBJXBCV-WDEREUQCSA-N 1 2 230.308 0.244 20 30 BCEDLO N#CCC[C@@H](C#N)C[NH2+]CC(=O)NCC1CC1 ZINC000583313787 357896654 /nfs/dbraw/zinc/89/66/54/357896654.db2.gz JITPKJTXWNQKPH-NSHDSACASA-N 1 2 234.303 0.546 20 30 BCEDLO C[C@@H]1CC(NC(=O)[C@@H]2CCc3[nH+]ccn3C2)=NO1 ZINC000375495276 134239957 /nfs/dbraw/zinc/23/99/57/134239957.db2.gz MZOJQJBYYFBKCI-RKDXNWHRSA-N 1 2 248.286 0.684 20 30 BCEDLO C[C@@H](C#N)C(=O)N1CC[NH+]([C@@H]2CCOC2)CC1 ZINC000610913586 358238330 /nfs/dbraw/zinc/23/83/30/358238330.db2.gz GDFIMVGSDYGTMO-WDEREUQCSA-N 1 2 237.303 0.079 20 30 BCEDLO N#CC1(C[N@@H+]2CCN3CCOC[C@H]3C2)CCC1 ZINC000450735866 202251375 /nfs/dbraw/zinc/25/13/75/202251375.db2.gz GZBUSSNOUZHLND-GFCCVEGCSA-N 1 2 235.331 0.697 20 30 BCEDLO N#CC1(C[N@H+]2CCN3CCOC[C@H]3C2)CCC1 ZINC000450735866 202251376 /nfs/dbraw/zinc/25/13/76/202251376.db2.gz GZBUSSNOUZHLND-GFCCVEGCSA-N 1 2 235.331 0.697 20 30 BCEDLO C=CC[N@@H+](CC)[C@H](C)CS(C)(=O)=O ZINC000112705050 358447763 /nfs/dbraw/zinc/44/77/63/358447763.db2.gz VILFLWWJSDKQBJ-SECBINFHSA-N 1 2 205.323 0.927 20 30 BCEDLO C=CC[N@H+](CC)[C@H](C)CS(C)(=O)=O ZINC000112705050 358447766 /nfs/dbraw/zinc/44/77/66/358447766.db2.gz VILFLWWJSDKQBJ-SECBINFHSA-N 1 2 205.323 0.927 20 30 BCEDLO C=CC[N@@H+](C)[C@@H](COCC)C(=O)OC ZINC000610998850 358424394 /nfs/dbraw/zinc/42/43/94/358424394.db2.gz XVUNTWZAPHKVEO-VIFPVBQESA-N 1 2 201.266 0.682 20 30 BCEDLO C=CC[N@H+](C)[C@@H](COCC)C(=O)OC ZINC000610998850 358424397 /nfs/dbraw/zinc/42/43/97/358424397.db2.gz XVUNTWZAPHKVEO-VIFPVBQESA-N 1 2 201.266 0.682 20 30 BCEDLO N#CCNC(=O)C[N@@H+]1CCc2sccc2C1 ZINC000126681820 358552215 /nfs/dbraw/zinc/55/22/15/358552215.db2.gz YKMMAWUIYOBWBX-UHFFFAOYSA-N 1 2 235.312 0.746 20 30 BCEDLO N#CCNC(=O)C[N@H+]1CCc2sccc2C1 ZINC000126681820 358552219 /nfs/dbraw/zinc/55/22/19/358552219.db2.gz YKMMAWUIYOBWBX-UHFFFAOYSA-N 1 2 235.312 0.746 20 30 BCEDLO C[C@@H](C#N)S(=O)(=O)N1C[C@@H](C)[N@@H+](C)[C@@H](C)C1 ZINC000126718287 358553919 /nfs/dbraw/zinc/55/39/19/358553919.db2.gz APTRXYQOGBZBIN-AEJSXWLSSA-N 1 2 245.348 0.253 20 30 BCEDLO C[C@@H](C#N)S(=O)(=O)N1C[C@@H](C)[N@H+](C)[C@@H](C)C1 ZINC000126718287 358553921 /nfs/dbraw/zinc/55/39/21/358553921.db2.gz APTRXYQOGBZBIN-AEJSXWLSSA-N 1 2 245.348 0.253 20 30 BCEDLO C=C[C@H](C)NC(=O)NCCn1cc[nH+]c1 ZINC000130719870 358642576 /nfs/dbraw/zinc/64/25/76/358642576.db2.gz MMZPLDXIXPVFLO-VIFPVBQESA-N 1 2 208.265 0.757 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)c1cccnc1 ZINC000578240145 366468550 /nfs/dbraw/zinc/46/85/50/366468550.db2.gz JBSBOGYXCCGXIB-LBPRGKRZSA-N 1 2 232.287 0.655 20 30 BCEDLO CCC#C[C@H](C)[N@@H+]1CCO[C@H](C(=O)OC)C1 ZINC000611158387 358902790 /nfs/dbraw/zinc/90/27/90/358902790.db2.gz UJFLDSGNMFFKEF-QWRGUYRKSA-N 1 2 225.288 0.662 20 30 BCEDLO CCC#C[C@H](C)[N@H+]1CCO[C@H](C(=O)OC)C1 ZINC000611158387 358902793 /nfs/dbraw/zinc/90/27/93/358902793.db2.gz UJFLDSGNMFFKEF-QWRGUYRKSA-N 1 2 225.288 0.662 20 30 BCEDLO N#CCN1CC[NH+](Cc2cn[nH]c2)CC1 ZINC000611267967 359281499 /nfs/dbraw/zinc/28/14/99/359281499.db2.gz AOKLJPGCNWUZHE-UHFFFAOYSA-N 1 2 205.265 0.051 20 30 BCEDLO C#CC(C)(C)[N@H+](C)Cc1nccc(N)n1 ZINC000286350045 359358941 /nfs/dbraw/zinc/35/89/41/359358941.db2.gz XSIGFGASOHMEPM-UHFFFAOYSA-N 1 2 204.277 0.902 20 30 BCEDLO C#CC(C)(C)[N@@H+](C)Cc1nccc(N)n1 ZINC000286350045 359358947 /nfs/dbraw/zinc/35/89/47/359358947.db2.gz XSIGFGASOHMEPM-UHFFFAOYSA-N 1 2 204.277 0.902 20 30 BCEDLO CN1CC[C@H]([N@@H+]2CCC[C@](C)(C#N)C2)C1=O ZINC000612165130 359720324 /nfs/dbraw/zinc/72/03/24/359720324.db2.gz JDDGNAIMXNTKEK-CMPLNLGQSA-N 1 2 221.304 0.843 20 30 BCEDLO CN1CC[C@H]([N@H+]2CCC[C@](C)(C#N)C2)C1=O ZINC000612165130 359720328 /nfs/dbraw/zinc/72/03/28/359720328.db2.gz JDDGNAIMXNTKEK-CMPLNLGQSA-N 1 2 221.304 0.843 20 30 BCEDLO CN(C)C(=O)C[N@@H+]1CCC[C@@](C)(C#N)C1 ZINC000612166250 359720603 /nfs/dbraw/zinc/72/06/03/359720603.db2.gz CBEXDKNQXMJPPN-NSHDSACASA-N 1 2 209.293 0.700 20 30 BCEDLO CN(C)C(=O)C[N@H+]1CCC[C@@](C)(C#N)C1 ZINC000612166250 359720608 /nfs/dbraw/zinc/72/06/08/359720608.db2.gz CBEXDKNQXMJPPN-NSHDSACASA-N 1 2 209.293 0.700 20 30 BCEDLO C[C@H]([NH3+])CCC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000578354766 366537785 /nfs/dbraw/zinc/53/77/85/366537785.db2.gz GTAQWGWYHKJJQQ-LURJTMIESA-N 1 2 232.247 0.219 20 30 BCEDLO C=CCN1CC[C@@H]([N@H+](C(C)C)C2COC2)C1=O ZINC000451122363 202356755 /nfs/dbraw/zinc/35/67/55/202356755.db2.gz YAPWUUOMVAKSQJ-GFCCVEGCSA-N 1 2 238.331 0.883 20 30 BCEDLO C=CCN1CC[C@@H]([N@@H+](C(C)C)C2COC2)C1=O ZINC000451122363 202356757 /nfs/dbraw/zinc/35/67/57/202356757.db2.gz YAPWUUOMVAKSQJ-GFCCVEGCSA-N 1 2 238.331 0.883 20 30 BCEDLO C=CCN1CC[C@@H]([N@H+](C2CC2)C2COC2)C1=O ZINC000451125531 202361267 /nfs/dbraw/zinc/36/12/67/202361267.db2.gz NBQBKVRRIBLFFF-GFCCVEGCSA-N 1 2 236.315 0.637 20 30 BCEDLO C=CCN1CC[C@@H]([N@@H+](C2CC2)C2COC2)C1=O ZINC000451125531 202361271 /nfs/dbraw/zinc/36/12/71/202361271.db2.gz NBQBKVRRIBLFFF-GFCCVEGCSA-N 1 2 236.315 0.637 20 30 BCEDLO C[C@H](C(=O)N(C)CCC#N)[N@@H+]1CC[C@@H](F)C1 ZINC000451189318 202372861 /nfs/dbraw/zinc/37/28/61/202372861.db2.gz PBBSQGKZFVNICJ-NXEZZACHSA-N 1 2 227.283 0.791 20 30 BCEDLO C[C@H](C(=O)N(C)CCC#N)[N@H+]1CC[C@@H](F)C1 ZINC000451189318 202372862 /nfs/dbraw/zinc/37/28/62/202372862.db2.gz PBBSQGKZFVNICJ-NXEZZACHSA-N 1 2 227.283 0.791 20 30 BCEDLO C[C@@H](CN1CCOCC1)[N@H+](C)CCC#N ZINC000091513279 360118663 /nfs/dbraw/zinc/11/86/63/360118663.db2.gz FQTHHKIPJKMSPF-NSHDSACASA-N 1 2 211.309 0.553 20 30 BCEDLO C[C@@H](CN1CCOCC1)[N@@H+](C)CCC#N ZINC000091513279 360118666 /nfs/dbraw/zinc/11/86/66/360118666.db2.gz FQTHHKIPJKMSPF-NSHDSACASA-N 1 2 211.309 0.553 20 30 BCEDLO C=C[C@@](C)(O)C(=O)N1CC[C@H](c2[nH+]ccn2C)C1 ZINC000613005961 360269302 /nfs/dbraw/zinc/26/93/02/360269302.db2.gz PTUMBVUIZBLGPO-GXFFZTMASA-N 1 2 249.314 0.673 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CC[C@H](O)[C@@H](C)C1 ZINC000300768471 360469935 /nfs/dbraw/zinc/46/99/35/360469935.db2.gz AIZXJBBTDYRJDC-AEJSXWLSSA-N 1 2 213.277 0.417 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CC[C@H](O)[C@@H](C)C1 ZINC000300768471 360469940 /nfs/dbraw/zinc/46/99/40/360469940.db2.gz AIZXJBBTDYRJDC-AEJSXWLSSA-N 1 2 213.277 0.417 20 30 BCEDLO C=CCCOCC(=O)N1CCn2c[nH+]cc2C1 ZINC000640454099 361231395 /nfs/dbraw/zinc/23/13/95/361231395.db2.gz HESSETTXQMEBGB-UHFFFAOYSA-N 1 2 235.287 0.818 20 30 BCEDLO CCCNC(=O)NC(=O)C[NH2+][C@@H](CC)CC#N ZINC000579139679 366723497 /nfs/dbraw/zinc/72/34/97/366723497.db2.gz OLQRUFWBTKMDBC-VIFPVBQESA-N 1 2 240.307 0.504 20 30 BCEDLO C=CC[N@@H+](CCC#N)CCCNC(C)=O ZINC000428860677 201044437 /nfs/dbraw/zinc/04/44/37/201044437.db2.gz HPGJJRPTKRTKJK-UHFFFAOYSA-N 1 2 209.293 0.914 20 30 BCEDLO C=CC[N@H+](CCC#N)CCCNC(C)=O ZINC000428860677 201044440 /nfs/dbraw/zinc/04/44/40/201044440.db2.gz HPGJJRPTKRTKJK-UHFFFAOYSA-N 1 2 209.293 0.914 20 30 BCEDLO COCC#CC[N@@H+]1CC[C@H](C)C[C@H]1C(=O)OC ZINC000614220742 363763145 /nfs/dbraw/zinc/76/31/45/363763145.db2.gz PPOWBVYBYUZVQW-RYUDHWBXSA-N 1 2 239.315 0.910 20 30 BCEDLO COCC#CC[N@H+]1CC[C@H](C)C[C@H]1C(=O)OC ZINC000614220742 363763151 /nfs/dbraw/zinc/76/31/51/363763151.db2.gz PPOWBVYBYUZVQW-RYUDHWBXSA-N 1 2 239.315 0.910 20 30 BCEDLO COCCCNC(=O)C[N@H+](C)CC(C)(C)C#N ZINC000433311266 201179291 /nfs/dbraw/zinc/17/92/91/201179291.db2.gz LUAKGNJKOHRBRI-UHFFFAOYSA-N 1 2 241.335 0.621 20 30 BCEDLO COCCCNC(=O)C[N@@H+](C)CC(C)(C)C#N ZINC000433311266 201179293 /nfs/dbraw/zinc/17/92/93/201179293.db2.gz LUAKGNJKOHRBRI-UHFFFAOYSA-N 1 2 241.335 0.621 20 30 BCEDLO C[N@H+](CC(=O)NCC1CC1)CC(C)(C)C#N ZINC000433304852 201180178 /nfs/dbraw/zinc/18/01/78/201180178.db2.gz LZPCQNMTLRACHS-UHFFFAOYSA-N 1 2 223.320 0.994 20 30 BCEDLO C[N@@H+](CC(=O)NCC1CC1)CC(C)(C)C#N ZINC000433304852 201180181 /nfs/dbraw/zinc/18/01/81/201180181.db2.gz LZPCQNMTLRACHS-UHFFFAOYSA-N 1 2 223.320 0.994 20 30 BCEDLO CN(Cc1[nH]cc[nH+]1)C(=O)c1cc(C#N)cn1C ZINC000434017801 201202268 /nfs/dbraw/zinc/20/22/68/201202268.db2.gz UHSNGVOUDNKKTM-UHFFFAOYSA-N 1 2 243.270 0.892 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+](C)C[C@H](C)C(=O)OC ZINC000619716341 363913271 /nfs/dbraw/zinc/91/32/71/363913271.db2.gz LSQLRXVJPGBNMK-IUCAKERBSA-N 1 2 229.276 0.455 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+](C)C[C@H](C)C(=O)OC ZINC000619716341 363913276 /nfs/dbraw/zinc/91/32/76/363913276.db2.gz LSQLRXVJPGBNMK-IUCAKERBSA-N 1 2 229.276 0.455 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CCC[C@H]([C@H](C)O)C1 ZINC000619719840 363922031 /nfs/dbraw/zinc/92/20/31/363922031.db2.gz HBWXFZYKRULLBQ-GARJFASQSA-N 1 2 227.304 0.807 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CCC[C@H]([C@H](C)O)C1 ZINC000619719840 363922034 /nfs/dbraw/zinc/92/20/34/363922034.db2.gz HBWXFZYKRULLBQ-GARJFASQSA-N 1 2 227.304 0.807 20 30 BCEDLO N#CCNC(=O)c1ccc2[nH+]ccn2c1 ZINC000170789685 364215072 /nfs/dbraw/zinc/21/50/72/364215072.db2.gz VAXIFXMRSUJCHA-UHFFFAOYSA-N 1 2 200.201 0.588 20 30 BCEDLO CC#CC[NH2+]Cc1cn(C[C@H]2CCCO2)nn1 ZINC000630610358 364340997 /nfs/dbraw/zinc/34/09/97/364340997.db2.gz ICYQMEHJSMTKOE-GFCCVEGCSA-N 1 2 234.303 0.570 20 30 BCEDLO CC#CC[NH2+]Cc1cn(Cc2cc(C)on2)nn1 ZINC000630599662 364311625 /nfs/dbraw/zinc/31/16/25/364311625.db2.gz WAGAXJBMGHRHOK-UHFFFAOYSA-N 1 2 245.286 0.736 20 30 BCEDLO C=C[C@](C)(O)C(=O)NCc1c[nH+]ccc1OC ZINC000615233775 364649515 /nfs/dbraw/zinc/64/95/15/364649515.db2.gz MLYOPZSODSGZNG-LBPRGKRZSA-N 1 2 236.271 0.643 20 30 BCEDLO N#CCC(=O)N1CC[NH+]([C@H]2CC[C@H](C#N)C2)CC1 ZINC000573264031 364789775 /nfs/dbraw/zinc/78/97/75/364789775.db2.gz QVSQBGQGBNTQLJ-RYUDHWBXSA-N 1 2 246.314 0.737 20 30 BCEDLO N#CC1(C[NH+]2CCC(N3CN=NC3=O)CC2)CC1 ZINC000573742179 364904749 /nfs/dbraw/zinc/90/47/49/364904749.db2.gz WPOHNBCWFBGZBI-UHFFFAOYSA-N 1 2 247.302 0.924 20 30 BCEDLO CC[C@@](C)(C#N)NC(=O)Cn1cc[nH+]c1 ZINC000379855210 365317084 /nfs/dbraw/zinc/31/70/84/365317084.db2.gz BRLYRFUCIMZBTE-JTQLQIEISA-N 1 2 206.249 0.692 20 30 BCEDLO C[N@H+](CC(=O)NC1CC1)CC(C)(C)C#N ZINC000359743941 366908951 /nfs/dbraw/zinc/90/89/51/366908951.db2.gz LELNAALKQGEAHP-UHFFFAOYSA-N 1 2 209.293 0.747 20 30 BCEDLO C[N@@H+](CC(=O)NC1CC1)CC(C)(C)C#N ZINC000359743941 366908956 /nfs/dbraw/zinc/90/89/56/366908956.db2.gz LELNAALKQGEAHP-UHFFFAOYSA-N 1 2 209.293 0.747 20 30 BCEDLO CC#CCNC(=O)[C@@H](C)Cc1c[nH+]c[nH]1 ZINC000580784412 367166455 /nfs/dbraw/zinc/16/64/55/367166455.db2.gz VLLNEJXNVALGHP-VIFPVBQESA-N 1 2 205.261 0.728 20 30 BCEDLO CC#CCNC(=O)[C@@H](C)Cc1c[nH]c[nH+]1 ZINC000580784412 367166460 /nfs/dbraw/zinc/16/64/60/367166460.db2.gz VLLNEJXNVALGHP-VIFPVBQESA-N 1 2 205.261 0.728 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)[C@@]1(C)CCCO1 ZINC000580894462 367200200 /nfs/dbraw/zinc/20/02/00/367200200.db2.gz DBKLEKZJOHGYED-NWDGAFQWSA-N 1 2 239.319 0.516 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)[C@]1(C)CCCO1 ZINC000580894458 367200656 /nfs/dbraw/zinc/20/06/56/367200656.db2.gz DBKLEKZJOHGYED-NEPJUHHUSA-N 1 2 239.319 0.516 20 30 BCEDLO N#Cc1cc(C[N@@H+]2CCNC(=O)CC2)ccn1 ZINC000068766757 370845800 /nfs/dbraw/zinc/84/58/00/370845800.db2.gz FWXDWIYDLBVZRW-UHFFFAOYSA-N 1 2 230.271 0.275 20 30 BCEDLO N#Cc1cc(C[N@H+]2CCNC(=O)CC2)ccn1 ZINC000068766757 370845806 /nfs/dbraw/zinc/84/58/06/370845806.db2.gz FWXDWIYDLBVZRW-UHFFFAOYSA-N 1 2 230.271 0.275 20 30 BCEDLO COC(=O)N1CCC[C@@H]([C@@H](C)[NH2+]CC#N)C1 ZINC000381314991 367379519 /nfs/dbraw/zinc/37/95/19/367379519.db2.gz RQVGCOUNCPTFOZ-NXEZZACHSA-N 1 2 225.292 0.966 20 30 BCEDLO CCOC[C@@H](O)C[N@@H+](CCC#N)CCOC ZINC000068951300 370864126 /nfs/dbraw/zinc/86/41/26/370864126.db2.gz XQNLHWAUECMEKZ-NSHDSACASA-N 1 2 230.308 0.246 20 30 BCEDLO CCOC[C@@H](O)C[N@H+](CCC#N)CCOC ZINC000068951300 370864133 /nfs/dbraw/zinc/86/41/33/370864133.db2.gz XQNLHWAUECMEKZ-NSHDSACASA-N 1 2 230.308 0.246 20 30 BCEDLO COC(=O)N1CC[NH+](CCO[C@H](C)C#N)CC1 ZINC000387093317 368049260 /nfs/dbraw/zinc/04/92/60/368049260.db2.gz HMSYMNABCUKJAV-SNVBAGLBSA-N 1 2 241.291 0.299 20 30 BCEDLO Cn1cc[nH+]c1CN1CC[C@](F)(C#N)C1 ZINC000615645884 368187559 /nfs/dbraw/zinc/18/75/59/368187559.db2.gz QJIHQKFDFGTPLP-JTQLQIEISA-N 1 2 208.240 0.858 20 30 BCEDLO C=C(C)C[C@@H]1NC(=O)N(CCn2cc[nH+]c2)C1=O ZINC000630965521 368235221 /nfs/dbraw/zinc/23/52/21/368235221.db2.gz SNMDCVJUICQDNO-JTQLQIEISA-N 1 2 248.286 0.770 20 30 BCEDLO C=C[C@@](C)(O)C(=O)NCc1[nH+]ccn1CC ZINC000615711182 368218761 /nfs/dbraw/zinc/21/87/61/368218761.db2.gz UIZPVLBZHBYADS-LLVKDONJSA-N 1 2 223.276 0.456 20 30 BCEDLO Cn1c[nH+]cc1CC(=O)N1CC[C@@](F)(C#N)C1 ZINC000615826365 368463560 /nfs/dbraw/zinc/46/35/60/368463560.db2.gz ZIZHUKLBEPWEJX-LLVKDONJSA-N 1 2 236.250 0.427 20 30 BCEDLO C#CCC[NH+]1CCN(C(=O)c2cc(C)on2)CC1 ZINC000068468230 368726951 /nfs/dbraw/zinc/72/69/51/368726951.db2.gz KRVRNLPMIULUJT-UHFFFAOYSA-N 1 2 247.298 0.764 20 30 BCEDLO C=C[C@H](O)C(=O)Nc1nc(C[NH+](C)C)cs1 ZINC000616193980 369024188 /nfs/dbraw/zinc/02/41/88/369024188.db2.gz SWKKHENZPZCFCZ-QMMMGPOBSA-N 1 2 241.316 0.690 20 30 BCEDLO C[C@H](C[NH+]1CCOCC1)Nc1nccnc1C#N ZINC000054378005 369069027 /nfs/dbraw/zinc/06/90/27/369069027.db2.gz XOKLLYADPSOJPI-SNVBAGLBSA-N 1 2 247.302 0.481 20 30 BCEDLO C=CCOCCCNC(=O)Cc1[nH]c[nH+]c1C ZINC000618524886 369167388 /nfs/dbraw/zinc/16/73/88/369167388.db2.gz UIIIJUCWWUTQRX-UHFFFAOYSA-N 1 2 237.303 0.970 20 30 BCEDLO C=CCOCCCNC(=O)Cc1[nH+]c[nH]c1C ZINC000618524886 369167392 /nfs/dbraw/zinc/16/73/92/369167392.db2.gz UIIIJUCWWUTQRX-UHFFFAOYSA-N 1 2 237.303 0.970 20 30 BCEDLO N#C[C@@]1(F)CCN(C(=O)CCc2c[nH+]c[nH]2)C1 ZINC000619445130 369367785 /nfs/dbraw/zinc/36/77/85/369367785.db2.gz BAHBNSODJGRWST-NSHDSACASA-N 1 2 236.250 0.806 20 30 BCEDLO N#C[C@@]1(F)CCN(C(=O)CCc2c[nH]c[nH+]2)C1 ZINC000619445130 369367786 /nfs/dbraw/zinc/36/77/86/369367786.db2.gz BAHBNSODJGRWST-NSHDSACASA-N 1 2 236.250 0.806 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1CC[C@@](C)(C(=O)OC)C1 ZINC000619719119 369548809 /nfs/dbraw/zinc/54/88/09/369548809.db2.gz WYSDHPLQWGLSQP-JOYOIKCWSA-N 1 2 241.287 0.599 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1CC[C@@](C)(C(=O)OC)C1 ZINC000619719119 369548812 /nfs/dbraw/zinc/54/88/12/369548812.db2.gz WYSDHPLQWGLSQP-JOYOIKCWSA-N 1 2 241.287 0.599 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+](C)CC1(CO)CC1 ZINC000619722116 369552585 /nfs/dbraw/zinc/55/25/85/369552585.db2.gz JQXLNFNYJSQKNE-VIFPVBQESA-N 1 2 213.277 0.418 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+](C)CC1(CO)CC1 ZINC000619722116 369552588 /nfs/dbraw/zinc/55/25/88/369552588.db2.gz JQXLNFNYJSQKNE-VIFPVBQESA-N 1 2 213.277 0.418 20 30 BCEDLO CC1(CO)C[NH+](Cc2cccc(C#N)n2)C1 ZINC000602689171 369839863 /nfs/dbraw/zinc/83/98/63/369839863.db2.gz SRVREGABATYSOG-UHFFFAOYSA-N 1 2 217.272 0.767 20 30 BCEDLO N#Cc1cccc(C[N@H+]2CC[C@@](F)(CO)C2)n1 ZINC000602652760 369835359 /nfs/dbraw/zinc/83/53/59/369835359.db2.gz KAUMMORTPNSVPC-LBPRGKRZSA-N 1 2 235.262 0.860 20 30 BCEDLO N#Cc1cccc(C[N@@H+]2CC[C@@](F)(CO)C2)n1 ZINC000602652760 369835368 /nfs/dbraw/zinc/83/53/68/369835368.db2.gz KAUMMORTPNSVPC-LBPRGKRZSA-N 1 2 235.262 0.860 20 30 BCEDLO C=CCCOCC(=O)N(C)Cc1[nH+]ccn1C ZINC000620236701 369780387 /nfs/dbraw/zinc/78/03/87/369780387.db2.gz QLNBSBPNVNXPNX-UHFFFAOYSA-N 1 2 237.303 0.971 20 30 BCEDLO CN(C)C(=O)C[N@H+](C)Cc1cccc(C#N)n1 ZINC000602430919 369788398 /nfs/dbraw/zinc/78/83/98/369788398.db2.gz ABMWKMIIKKMIER-UHFFFAOYSA-N 1 2 232.287 0.473 20 30 BCEDLO CN(C)C(=O)C[N@@H+](C)Cc1cccc(C#N)n1 ZINC000602430919 369788400 /nfs/dbraw/zinc/78/84/00/369788400.db2.gz ABMWKMIIKKMIER-UHFFFAOYSA-N 1 2 232.287 0.473 20 30 BCEDLO CN1CC[N@H+](Cc2ccc(C#N)cc2)[C@H](CO)C1 ZINC000602717371 369846040 /nfs/dbraw/zinc/84/60/40/369846040.db2.gz YSKWDMHYQJLPKI-AWEZNQCLSA-N 1 2 245.326 0.667 20 30 BCEDLO CN1CC[N@@H+](Cc2ccc(C#N)cc2)[C@H](CO)C1 ZINC000602717371 369846041 /nfs/dbraw/zinc/84/60/41/369846041.db2.gz YSKWDMHYQJLPKI-AWEZNQCLSA-N 1 2 245.326 0.667 20 30 BCEDLO C[C@]1(CO)C[C@@H](O)C[N@@H+]1Cc1ccncc1C#N ZINC000602899713 369861076 /nfs/dbraw/zinc/86/10/76/369861076.db2.gz RFQGSRDSUFPBBA-CHWSQXEVSA-N 1 2 247.298 0.271 20 30 BCEDLO C[C@]1(CO)C[C@@H](O)C[N@H+]1Cc1ccncc1C#N ZINC000602899713 369861078 /nfs/dbraw/zinc/86/10/78/369861078.db2.gz RFQGSRDSUFPBBA-CHWSQXEVSA-N 1 2 247.298 0.271 20 30 BCEDLO N#Cc1csc(C[N@H+]2C[C@@H]3C[C@]3(O)C2)n1 ZINC000603085150 369882058 /nfs/dbraw/zinc/88/20/58/369882058.db2.gz BYZVFRFBYGSHON-XVKPBYJWSA-N 1 2 221.285 0.581 20 30 BCEDLO N#Cc1csc(C[N@@H+]2C[C@@H]3C[C@]3(O)C2)n1 ZINC000603085150 369882061 /nfs/dbraw/zinc/88/20/61/369882061.db2.gz BYZVFRFBYGSHON-XVKPBYJWSA-N 1 2 221.285 0.581 20 30 BCEDLO C=C[C@H](O)C(=O)N[C@H](C)c1[nH+]ccn1C ZINC000620610412 369956667 /nfs/dbraw/zinc/95/66/67/369956667.db2.gz WFOCAANIHUTGTK-SFYZADRCSA-N 1 2 209.249 0.144 20 30 BCEDLO Cc1cc(N2CC[C@@H](O)C2)c(C#N)c[nH+]1 ZINC000075563199 370145531 /nfs/dbraw/zinc/14/55/31/370145531.db2.gz OTOWWWNNOBAULT-SNVBAGLBSA-N 1 2 203.245 0.833 20 30 BCEDLO C[N@H+](CCN1CCCC1=O)C[C@H](C#N)CCC#N ZINC000112731983 370349498 /nfs/dbraw/zinc/34/94/98/370349498.db2.gz QDNJBYWXUUMKBM-LBPRGKRZSA-N 1 2 248.330 0.984 20 30 BCEDLO C[N@@H+](CCN1CCCC1=O)C[C@H](C#N)CCC#N ZINC000112731983 370349501 /nfs/dbraw/zinc/34/95/01/370349501.db2.gz QDNJBYWXUUMKBM-LBPRGKRZSA-N 1 2 248.330 0.984 20 30 BCEDLO Cc1ncsc1C[N@H+](C)CC(=O)NCC#N ZINC000066562550 370592351 /nfs/dbraw/zinc/59/23/51/370592351.db2.gz NKAFQNJOSSSCIA-UHFFFAOYSA-N 1 2 238.316 0.523 20 30 BCEDLO Cc1ncsc1C[N@@H+](C)CC(=O)NCC#N ZINC000066562550 370592355 /nfs/dbraw/zinc/59/23/55/370592355.db2.gz NKAFQNJOSSSCIA-UHFFFAOYSA-N 1 2 238.316 0.523 20 30 BCEDLO N#Cc1ncn(CCCn2cc[nH+]c2)c1C#N ZINC000156275598 371370519 /nfs/dbraw/zinc/37/05/19/371370519.db2.gz BTODBTNKHPULDI-UHFFFAOYSA-N 1 2 226.243 0.913 20 30 BCEDLO N#CCC[NH+]1CCC(NC(=O)C2CC2)CC1 ZINC000030277473 371905644 /nfs/dbraw/zinc/90/56/44/371905644.db2.gz ZFMXSJMJGSBJEH-UHFFFAOYSA-N 1 2 221.304 0.891 20 30 BCEDLO COC(=O)[C@@H]1C[C@@H](O)C[N@@H+]1CC1(CC#N)CC1 ZINC000163748556 372046800 /nfs/dbraw/zinc/04/68/00/372046800.db2.gz BCTFPKDYZDABDL-ZJUUUORDSA-N 1 2 238.287 0.288 20 30 BCEDLO COC(=O)[C@@H]1C[C@@H](O)C[N@H+]1CC1(CC#N)CC1 ZINC000163748556 372046805 /nfs/dbraw/zinc/04/68/05/372046805.db2.gz BCTFPKDYZDABDL-ZJUUUORDSA-N 1 2 238.287 0.288 20 30 BCEDLO COC(=O)[C@@H]1C[C@H](O)C[N@@H+]1CC1(CC#N)CC1 ZINC000163748328 372047657 /nfs/dbraw/zinc/04/76/57/372047657.db2.gz BCTFPKDYZDABDL-UWVGGRQHSA-N 1 2 238.287 0.288 20 30 BCEDLO COC(=O)[C@@H]1C[C@H](O)C[N@H+]1CC1(CC#N)CC1 ZINC000163748328 372047664 /nfs/dbraw/zinc/04/76/64/372047664.db2.gz BCTFPKDYZDABDL-UWVGGRQHSA-N 1 2 238.287 0.288 20 30 BCEDLO Cc1cc(NC[C@H](O)[C@@H]2CCOC2)c(C#N)c[nH+]1 ZINC000425226758 206020998 /nfs/dbraw/zinc/02/09/98/206020998.db2.gz IGQAURQMQRDLGW-MFKMUULPSA-N 1 2 247.298 0.493 20 30 BCEDLO C#CCC(CC#C)C(=O)NCc1[nH]cc[nH+]1 ZINC000287514516 532998044 /nfs/dbraw/zinc/99/80/44/532998044.db2.gz RNFDTYZSFJCIHV-UHFFFAOYSA-N 1 2 215.256 0.689 20 30 BCEDLO C#CCCCNC(=O)N[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000378125082 533038977 /nfs/dbraw/zinc/03/89/77/533038977.db2.gz BXNUETYRCASIKB-JTQLQIEISA-N 1 2 246.314 0.980 20 30 BCEDLO C#CCCCNC(=O)N[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000378125082 533038980 /nfs/dbraw/zinc/03/89/80/533038980.db2.gz BXNUETYRCASIKB-JTQLQIEISA-N 1 2 246.314 0.980 20 30 BCEDLO CCC[N@@H+](CC#N)CCC(=O)N(C)CCC#N ZINC000092797220 384192968 /nfs/dbraw/zinc/19/29/68/384192968.db2.gz QJKAYDJMVBOSJM-UHFFFAOYSA-N 1 2 236.319 0.984 20 30 BCEDLO CCC[N@H+](CC#N)CCC(=O)N(C)CCC#N ZINC000092797220 384192971 /nfs/dbraw/zinc/19/29/71/384192971.db2.gz QJKAYDJMVBOSJM-UHFFFAOYSA-N 1 2 236.319 0.984 20 30 BCEDLO C=C(C)CO[NH+]=C(N)C(C)(C)NC(C)=O ZINC000092895002 384198632 /nfs/dbraw/zinc/19/86/32/384198632.db2.gz STHCPWKPCOEBFS-UHFFFAOYSA-N 1 2 213.281 0.766 20 30 BCEDLO C[NH+]1CCN(C(=O)C2(C#N)CCC2)CC1 ZINC000083795449 384332827 /nfs/dbraw/zinc/33/28/27/384332827.db2.gz HRRFICOQGXUJFE-UHFFFAOYSA-N 1 2 207.277 0.454 20 30 BCEDLO COc1cccc(C(N)=[NH+]OCCO)c1 ZINC000160008357 384377396 /nfs/dbraw/zinc/37/73/96/384377396.db2.gz ZLZPBLYAIBEITL-UHFFFAOYSA-N 1 2 210.233 0.324 20 30 BCEDLO Cn1cc[nH+]c1CNc1nccnc1C#N ZINC000082419084 384477648 /nfs/dbraw/zinc/47/76/48/384477648.db2.gz MVEZQYDQNQUSCY-UHFFFAOYSA-N 1 2 214.232 0.694 20 30 BCEDLO C[C@H]([NH2+]Cc1nnn(C)n1)c1cccc(C#N)c1 ZINC000398034445 384516584 /nfs/dbraw/zinc/51/65/84/384516584.db2.gz LYTULORRDHWGML-VIFPVBQESA-N 1 2 242.286 0.933 20 30 BCEDLO CC#CC[N@@H+](CC)[C@H]1CCS(=O)(=O)C1 ZINC000172743801 384523307 /nfs/dbraw/zinc/52/33/07/384523307.db2.gz JSOCKGQPWWYQKU-JTQLQIEISA-N 1 2 215.318 0.519 20 30 BCEDLO CC#CC[N@H+](CC)[C@H]1CCS(=O)(=O)C1 ZINC000172743801 384523314 /nfs/dbraw/zinc/52/33/14/384523314.db2.gz JSOCKGQPWWYQKU-JTQLQIEISA-N 1 2 215.318 0.519 20 30 BCEDLO Cc1cn2c([nH+]1)CN(c1cnc(C#N)cn1)CC2 ZINC000363697060 384669495 /nfs/dbraw/zinc/66/94/95/384669495.db2.gz QYQFWYOCZGKEIJ-UHFFFAOYSA-N 1 2 240.270 0.873 20 30 BCEDLO C#CC[N@@H+]1CCN(C(=O)c2cnn(C)c2)[C@@H](C)C1 ZINC000491394768 384684436 /nfs/dbraw/zinc/68/44/36/384684436.db2.gz OBLZHFMXDARNAO-NSHDSACASA-N 1 2 246.314 0.200 20 30 BCEDLO C#CC[N@H+]1CCN(C(=O)c2cnn(C)c2)[C@@H](C)C1 ZINC000491394768 384684442 /nfs/dbraw/zinc/68/44/42/384684442.db2.gz OBLZHFMXDARNAO-NSHDSACASA-N 1 2 246.314 0.200 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+](C)Cc1cccc(C)n1 ZINC000491396147 384689372 /nfs/dbraw/zinc/68/93/72/384689372.db2.gz WWNLEEUVHFFGRI-LBPRGKRZSA-N 1 2 245.326 0.960 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+](C)Cc1cccc(C)n1 ZINC000491396147 384689382 /nfs/dbraw/zinc/68/93/82/384689382.db2.gz WWNLEEUVHFFGRI-LBPRGKRZSA-N 1 2 245.326 0.960 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1C[C@H](O)CCOC(C)C ZINC000491805736 384774480 /nfs/dbraw/zinc/77/44/80/384774480.db2.gz PDUCUWQYSCOVQU-QWHCGFSZSA-N 1 2 241.331 0.496 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1C[C@H](O)CCOC(C)C ZINC000491805736 384774487 /nfs/dbraw/zinc/77/44/87/384774487.db2.gz PDUCUWQYSCOVQU-QWHCGFSZSA-N 1 2 241.331 0.496 20 30 BCEDLO CC#CCC[N@@H+](CCOC)CC(=O)OC ZINC000155698839 384741544 /nfs/dbraw/zinc/74/15/44/384741544.db2.gz NEFQVCNJFYQCAS-UHFFFAOYSA-N 1 2 213.277 0.521 20 30 BCEDLO CC#CCC[N@H+](CCOC)CC(=O)OC ZINC000155698839 384741550 /nfs/dbraw/zinc/74/15/50/384741550.db2.gz NEFQVCNJFYQCAS-UHFFFAOYSA-N 1 2 213.277 0.521 20 30 BCEDLO N#CC1(C[N@H+]2CCC[C@]23CCNC3=O)CC1 ZINC000518212836 384801426 /nfs/dbraw/zinc/80/14/26/384801426.db2.gz QMCAGPUOQKVQRM-GFCCVEGCSA-N 1 2 219.288 0.645 20 30 BCEDLO N#CC1(C[N@@H+]2CCC[C@]23CCNC3=O)CC1 ZINC000518212836 384801429 /nfs/dbraw/zinc/80/14/29/384801429.db2.gz QMCAGPUOQKVQRM-GFCCVEGCSA-N 1 2 219.288 0.645 20 30 BCEDLO CC(C)n1ccc(CO[NH+]=C(N)CCO)n1 ZINC000186789935 384884765 /nfs/dbraw/zinc/88/47/65/384884765.db2.gz INDYWGWDDNYKFM-UHFFFAOYSA-N 1 2 226.280 0.635 20 30 BCEDLO C[N@@H+](CCC#N)CCCN1CCOCC1 ZINC000177185972 384897875 /nfs/dbraw/zinc/89/78/75/384897875.db2.gz QJHUSWUPEFDJMG-UHFFFAOYSA-N 1 2 211.309 0.554 20 30 BCEDLO C[N@H+](CCC#N)CCCN1CCOCC1 ZINC000177185972 384897885 /nfs/dbraw/zinc/89/78/85/384897885.db2.gz QJHUSWUPEFDJMG-UHFFFAOYSA-N 1 2 211.309 0.554 20 30 BCEDLO C=CC[C@H](CO)NC(=O)C[C@H](C)n1cc[nH+]c1 ZINC000518383127 385022419 /nfs/dbraw/zinc/02/24/19/385022419.db2.gz HGBUZLHVQOVNRT-WDEREUQCSA-N 1 2 237.303 0.887 20 30 BCEDLO C=C[C@@H](O)C(=O)N(C)CCCn1cc[nH+]c1 ZINC000646910276 385053403 /nfs/dbraw/zinc/05/34/03/385053403.db2.gz OEMVKBXQFAPPPL-SNVBAGLBSA-N 1 2 223.276 0.279 20 30 BCEDLO Cc1cnc(C(=O)N[C@@](C)(C#N)C[NH+](C)C)cn1 ZINC000557590362 385027780 /nfs/dbraw/zinc/02/77/80/385027780.db2.gz KRVGCXQLIWLZQF-LBPRGKRZSA-N 1 2 247.302 0.359 20 30 BCEDLO C=C(CC)C[N@@H+]1CCO[C@H](C(=O)OC)C1 ZINC000157202849 385103379 /nfs/dbraw/zinc/10/33/79/385103379.db2.gz JUQMPIISLCLNQR-JTQLQIEISA-N 1 2 213.277 0.826 20 30 BCEDLO C=C(CC)C[N@H+]1CCO[C@H](C(=O)OC)C1 ZINC000157202849 385103385 /nfs/dbraw/zinc/10/33/85/385103385.db2.gz JUQMPIISLCLNQR-JTQLQIEISA-N 1 2 213.277 0.826 20 30 BCEDLO CCC[C@H]1C(=O)NCC[N@H+]1CCCC#N ZINC000152445220 385183873 /nfs/dbraw/zinc/18/38/73/385183873.db2.gz LIRCDJRFEJCYNY-JTQLQIEISA-N 1 2 209.293 0.891 20 30 BCEDLO CCC[C@H]1C(=O)NCC[N@@H+]1CCCC#N ZINC000152445220 385183879 /nfs/dbraw/zinc/18/38/79/385183879.db2.gz LIRCDJRFEJCYNY-JTQLQIEISA-N 1 2 209.293 0.891 20 30 BCEDLO N#CC1(C[N@H+]2CC[C@H](NC(N)=O)C2)CC1 ZINC000408050867 385219932 /nfs/dbraw/zinc/21/99/32/385219932.db2.gz GBESMXZDXKCLOG-QMMMGPOBSA-N 1 2 208.265 0.033 20 30 BCEDLO N#CC1(C[N@@H+]2CC[C@H](NC(N)=O)C2)CC1 ZINC000408050867 385219937 /nfs/dbraw/zinc/21/99/37/385219937.db2.gz GBESMXZDXKCLOG-QMMMGPOBSA-N 1 2 208.265 0.033 20 30 BCEDLO CC(C)[N@H+](C)CC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000127466002 385222241 /nfs/dbraw/zinc/22/22/41/385222241.db2.gz YCGVENNQDIETRI-UHFFFAOYSA-N 1 2 246.274 0.432 20 30 BCEDLO CC(C)[N@@H+](C)CC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000127466002 385222246 /nfs/dbraw/zinc/22/22/46/385222246.db2.gz YCGVENNQDIETRI-UHFFFAOYSA-N 1 2 246.274 0.432 20 30 BCEDLO C=CCOC[C@@H]([NH2+]CC(C)C)C(=O)OC ZINC000308904833 385277001 /nfs/dbraw/zinc/27/70/01/385277001.db2.gz CFRKYRBGABSCPZ-SNVBAGLBSA-N 1 2 215.293 0.976 20 30 BCEDLO N#Cc1nc(NC(=O)C[C@H]2CCC[NH2+]2)[nH]c1C#N ZINC000573089490 385347203 /nfs/dbraw/zinc/34/72/03/385347203.db2.gz LUKHWTKBQHBPGU-SSDOTTSWSA-N 1 2 244.258 0.234 20 30 BCEDLO C#CC[N@@H+](CC(=O)Nc1ccncc1)C1CC1 ZINC000491652139 385352572 /nfs/dbraw/zinc/35/25/72/385352572.db2.gz AACRIUNYTRSUBD-UHFFFAOYSA-N 1 2 229.283 0.540 20 30 BCEDLO C#CC[N@H+](CC(=O)Nc1ccncc1)C1CC1 ZINC000491652139 385352575 /nfs/dbraw/zinc/35/25/75/385352575.db2.gz AACRIUNYTRSUBD-UHFFFAOYSA-N 1 2 229.283 0.540 20 30 BCEDLO C=CC[NH+]1CCN(S(=O)(=O)NC(C)C)CC1 ZINC000408010554 385393091 /nfs/dbraw/zinc/39/30/91/385393091.db2.gz PCCFXQWBGROJFO-UHFFFAOYSA-N 1 2 247.364 0.033 20 30 BCEDLO C[C@H]1C[N@H+](CCCC#N)CCN1S(C)(=O)=O ZINC000181604649 385409422 /nfs/dbraw/zinc/40/94/22/385409422.db2.gz YTMBBZVWMLMRDS-JTQLQIEISA-N 1 2 245.348 0.256 20 30 BCEDLO C[C@H]1C[N@@H+](CCCC#N)CCN1S(C)(=O)=O ZINC000181604649 385409431 /nfs/dbraw/zinc/40/94/31/385409431.db2.gz YTMBBZVWMLMRDS-JTQLQIEISA-N 1 2 245.348 0.256 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)[C@H]1CCn2c[nH+]cc2C1 ZINC000491664990 385419269 /nfs/dbraw/zinc/41/92/69/385419269.db2.gz JYYAQAJJMOPXAE-QWRGUYRKSA-N 1 2 231.299 0.926 20 30 BCEDLO C[C@H](CC#N)N(C)C(=O)[C@H](C)[NH+]1CCOCC1 ZINC000408061298 385430991 /nfs/dbraw/zinc/43/09/91/385430991.db2.gz JIHLJUMIMBBXDY-MNOVXSKESA-N 1 2 239.319 0.468 20 30 BCEDLO C#CC[NH+](CC#C)CCN1C[C@H]2CC[C@@H](C1)O2 ZINC000375001843 533120120 /nfs/dbraw/zinc/12/01/20/533120120.db2.gz AFXPRAMZBCGLKS-OKILXGFUSA-N 1 2 232.327 0.418 20 30 BCEDLO C=CC[N@@H+](C[C@@H](C)OC)[C@@H]1CCS(=O)(=O)C1 ZINC000182334815 385437932 /nfs/dbraw/zinc/43/79/32/385437932.db2.gz QMJTXWVDARANOI-GHMZBOCLSA-N 1 2 247.360 0.696 20 30 BCEDLO C=CC[N@H+](C[C@@H](C)OC)[C@@H]1CCS(=O)(=O)C1 ZINC000182334815 385437935 /nfs/dbraw/zinc/43/79/35/385437935.db2.gz QMJTXWVDARANOI-GHMZBOCLSA-N 1 2 247.360 0.696 20 30 BCEDLO CC(C)(C)[C@@H]1C[N@H+](CC(=O)NCC#N)CCO1 ZINC000408453070 385660132 /nfs/dbraw/zinc/66/01/32/385660132.db2.gz SMSNUNQJKKAGBT-JTQLQIEISA-N 1 2 239.319 0.373 20 30 BCEDLO CC(C)(C)[C@@H]1C[N@@H+](CC(=O)NCC#N)CCO1 ZINC000408453070 385660136 /nfs/dbraw/zinc/66/01/36/385660136.db2.gz SMSNUNQJKKAGBT-JTQLQIEISA-N 1 2 239.319 0.373 20 30 BCEDLO COC(=O)[C@@H]1C[N@@H+]([C@H]2CC[C@@H](C#N)C2)CCO1 ZINC000408384172 385802967 /nfs/dbraw/zinc/80/29/67/385802967.db2.gz YVFWCUVJSUVWEM-VWYCJHECSA-N 1 2 238.287 0.552 20 30 BCEDLO COC(=O)[C@@H]1C[N@H+]([C@H]2CC[C@@H](C#N)C2)CCO1 ZINC000408384172 385802972 /nfs/dbraw/zinc/80/29/72/385802972.db2.gz YVFWCUVJSUVWEM-VWYCJHECSA-N 1 2 238.287 0.552 20 30 BCEDLO C[C@@H](C#N)CNC(=O)/C=C/c1[nH]cc[nH+]1 ZINC000493073869 533151597 /nfs/dbraw/zinc/15/15/97/533151597.db2.gz SZSRGWRICLDYNL-SGJFDWMWSA-N 1 2 204.233 0.699 20 30 BCEDLO C=CCN1CC[C@@H]([N@@H+]2CCOCC23CC3)C1=O ZINC000335059078 385961275 /nfs/dbraw/zinc/96/12/75/385961275.db2.gz GZPVAYDPMPGBFG-LLVKDONJSA-N 1 2 236.315 0.638 20 30 BCEDLO C=CCN1CC[C@@H]([N@H+]2CCOCC23CC3)C1=O ZINC000335059078 385961280 /nfs/dbraw/zinc/96/12/80/385961280.db2.gz GZPVAYDPMPGBFG-LLVKDONJSA-N 1 2 236.315 0.638 20 30 BCEDLO C#CC[NH+]1CCN(c2ccnc(C)n2)CC1 ZINC000174676063 533156487 /nfs/dbraw/zinc/15/64/87/533156487.db2.gz HETWINZIVXRPMQ-UHFFFAOYSA-N 1 2 216.288 0.540 20 30 BCEDLO C#CC[NH+]1CCN(c2ccc(F)cn2)CC1 ZINC000367741230 533156683 /nfs/dbraw/zinc/15/66/83/533156683.db2.gz POSUSUKEMIKLAT-UHFFFAOYSA-N 1 2 219.263 0.976 20 30 BCEDLO C#CC[N@@H+](CC(=O)N[C@@](C)(C#N)C1CC1)C1CC1 ZINC000274130730 386074909 /nfs/dbraw/zinc/07/49/09/386074909.db2.gz IKIXFBHNXAIDOM-AWEZNQCLSA-N 1 2 245.326 0.892 20 30 BCEDLO C#CC[N@H+](CC(=O)N[C@@](C)(C#N)C1CC1)C1CC1 ZINC000274130730 386074918 /nfs/dbraw/zinc/07/49/18/386074918.db2.gz IKIXFBHNXAIDOM-AWEZNQCLSA-N 1 2 245.326 0.892 20 30 BCEDLO COC[C@H](O)CNc1cc(C)[nH+]cc1C#N ZINC000398960551 386249466 /nfs/dbraw/zinc/24/94/66/386249466.db2.gz MGWPPOHGYZBJTC-SNVBAGLBSA-N 1 2 221.260 0.103 20 30 BCEDLO C[C@H](C#N)S(=O)(=O)N1CC[N@H+](C)[C@H](C)[C@H]1C ZINC000416448480 386322213 /nfs/dbraw/zinc/32/22/13/386322213.db2.gz GQMHWTHAGMRXRM-OPRDCNLKSA-N 1 2 245.348 0.253 20 30 BCEDLO C[C@H](C#N)S(=O)(=O)N1CC[N@@H+](C)[C@H](C)[C@H]1C ZINC000416448480 386322216 /nfs/dbraw/zinc/32/22/16/386322216.db2.gz GQMHWTHAGMRXRM-OPRDCNLKSA-N 1 2 245.348 0.253 20 30 BCEDLO C=CCNC(=O)NC(=O)C[N@H+]1CC[C@](C)(F)C1 ZINC000347396641 386385528 /nfs/dbraw/zinc/38/55/28/386385528.db2.gz YMFMDWQPPXZWRK-NSHDSACASA-N 1 2 243.282 0.432 20 30 BCEDLO C=CCNC(=O)NC(=O)C[N@@H+]1CC[C@](C)(F)C1 ZINC000347396641 386385531 /nfs/dbraw/zinc/38/55/31/386385531.db2.gz YMFMDWQPPXZWRK-NSHDSACASA-N 1 2 243.282 0.432 20 30 BCEDLO C=CCNC(=O)NC(=O)C[N@H+]1CC[C@@](C)(F)C1 ZINC000347396640 386385585 /nfs/dbraw/zinc/38/55/85/386385585.db2.gz YMFMDWQPPXZWRK-LLVKDONJSA-N 1 2 243.282 0.432 20 30 BCEDLO C=CCNC(=O)NC(=O)C[N@@H+]1CC[C@@](C)(F)C1 ZINC000347396640 386385587 /nfs/dbraw/zinc/38/55/87/386385587.db2.gz YMFMDWQPPXZWRK-LLVKDONJSA-N 1 2 243.282 0.432 20 30 BCEDLO C=CCOCC(=O)N(C)Cc1[nH]cc[nH+]1 ZINC000347530581 386441644 /nfs/dbraw/zinc/44/16/44/386441644.db2.gz YRRKBTVBFGVTIK-UHFFFAOYSA-N 1 2 209.249 0.571 20 30 BCEDLO CC[C@@H](O)CNc1cc(C)[nH+]cc1C#N ZINC000399189012 386410037 /nfs/dbraw/zinc/41/00/37/386410037.db2.gz OZFNHPBACNOIOV-SNVBAGLBSA-N 1 2 205.261 0.866 20 30 BCEDLO Cn1cc(N2CC[NH+](CC3(C#N)CC3)CC2)cn1 ZINC000347472678 386433581 /nfs/dbraw/zinc/43/35/81/386433581.db2.gz WWVJCIUFDLZBAJ-UHFFFAOYSA-N 1 2 245.330 0.846 20 30 BCEDLO Cc1cc(NC[C@]2(O)CCO[C@@H]2C)c(C#N)c[nH+]1 ZINC000399000983 386504300 /nfs/dbraw/zinc/50/43/00/386504300.db2.gz SPEPUAUCDBGNLW-ZWNOBZJWSA-N 1 2 247.298 0.635 20 30 BCEDLO N#CCCNC(=O)C1([NH+]2CCOCC2)CCC1 ZINC000408371639 386515464 /nfs/dbraw/zinc/51/54/64/386515464.db2.gz ZWXMSFZVWUVHKX-UHFFFAOYSA-N 1 2 237.303 0.271 20 30 BCEDLO CC#CC(=O)N(C)CCCn1cc[nH+]c1 ZINC000278749868 386577780 /nfs/dbraw/zinc/57/77/80/386577780.db2.gz FEUIAHADLHNPCW-UHFFFAOYSA-N 1 2 205.261 0.755 20 30 BCEDLO C[C@H](C(=O)N[C@@](C)(C#N)C[NH+](C)C)C1CC1 ZINC000519756627 386547258 /nfs/dbraw/zinc/54/72/58/386547258.db2.gz DMHBEARVAKSBRT-CABZTGNLSA-N 1 2 223.320 0.993 20 30 BCEDLO C[C@H](C#N)C[N@H+](C)C[C@@H](O)CN1CCCC1=O ZINC000330364593 386678493 /nfs/dbraw/zinc/67/84/93/386678493.db2.gz SIPCWVIQYJOBJI-GHMZBOCLSA-N 1 2 239.319 0.061 20 30 BCEDLO C[C@H](C#N)C[N@@H+](C)C[C@@H](O)CN1CCCC1=O ZINC000330364593 386678500 /nfs/dbraw/zinc/67/85/00/386678500.db2.gz SIPCWVIQYJOBJI-GHMZBOCLSA-N 1 2 239.319 0.061 20 30 BCEDLO N#Cc1ccccc1N1CC[NH+](CC(N)=O)CC1 ZINC000247755745 386732743 /nfs/dbraw/zinc/73/27/43/386732743.db2.gz WBDYSOZMVUBCNQ-UHFFFAOYSA-N 1 2 244.298 0.166 20 30 BCEDLO CCn1nncc1C(=O)NCc1[nH+]ccn1C ZINC000330464890 386722118 /nfs/dbraw/zinc/72/21/18/386722118.db2.gz FLZPFUKIZUERTQ-UHFFFAOYSA-N 1 2 234.263 0.536 20 30 BCEDLO C[C@H](CO)CNC(=O)NCc1[nH+]ccn1C ZINC000330516909 386748088 /nfs/dbraw/zinc/74/80/88/386748088.db2.gz FYYHJNOMOXUMRD-QMMMGPOBSA-N 1 2 226.280 0.052 20 30 BCEDLO C[C@H](C#N)CN(C)C(=O)CCc1c[nH+]cn1C ZINC000330445203 386741441 /nfs/dbraw/zinc/74/14/41/386741441.db2.gz DGDZLTQBVXNNRM-SNVBAGLBSA-N 1 2 234.303 0.971 20 30 BCEDLO CC[C@H](C#N)NC(=O)[C@H]1CCn2c[nH+]cc2C1 ZINC000330538785 386779884 /nfs/dbraw/zinc/77/98/84/386779884.db2.gz GGNCRUDOVAWSBG-VHSXEESVSA-N 1 2 232.287 0.864 20 30 BCEDLO CC[C@H](C#N)NC(=O)[C@@H]1CCn2c[nH+]cc2C1 ZINC000330538783 386782132 /nfs/dbraw/zinc/78/21/32/386782132.db2.gz GGNCRUDOVAWSBG-NXEZZACHSA-N 1 2 232.287 0.864 20 30 BCEDLO Cc1cnc(C[N@@H+](C)CCNC(=O)N(C)C)o1 ZINC000330624842 386821474 /nfs/dbraw/zinc/82/14/74/386821474.db2.gz RXTCYNJLIBGBRJ-UHFFFAOYSA-N 1 2 240.307 0.890 20 30 BCEDLO Cc1cnc(C[N@H+](C)CCNC(=O)N(C)C)o1 ZINC000330624842 386821481 /nfs/dbraw/zinc/82/14/81/386821481.db2.gz RXTCYNJLIBGBRJ-UHFFFAOYSA-N 1 2 240.307 0.890 20 30 BCEDLO Cc1cc(C[N@@H+](C)CCNC(=O)N(C)C)on1 ZINC000330620934 386823282 /nfs/dbraw/zinc/82/32/82/386823282.db2.gz LJJNRYRMCZHGBC-UHFFFAOYSA-N 1 2 240.307 0.890 20 30 BCEDLO Cc1cc(C[N@H+](C)CCNC(=O)N(C)C)on1 ZINC000330620934 386823286 /nfs/dbraw/zinc/82/32/86/386823286.db2.gz LJJNRYRMCZHGBC-UHFFFAOYSA-N 1 2 240.307 0.890 20 30 BCEDLO Cn1cc[nH+]c1CNC(=O)NCC(C)(C)O ZINC000330648930 386810775 /nfs/dbraw/zinc/81/07/75/386810775.db2.gz GTGBXRPXPFFRNX-UHFFFAOYSA-N 1 2 226.280 0.195 20 30 BCEDLO C[C@@H](Cn1cc[nH+]c1)NC(=O)c1cc(C#N)c[nH]1 ZINC000267095740 386813054 /nfs/dbraw/zinc/81/30/54/386813054.db2.gz NRGOXONIGJOFJC-VIFPVBQESA-N 1 2 243.270 0.901 20 30 BCEDLO N#CCNC(=O)C[N@@H+]1CCC[C@H]1c1cccnc1 ZINC000330698869 386835997 /nfs/dbraw/zinc/83/59/97/386835997.db2.gz FFNUGVSARLOWHU-LBPRGKRZSA-N 1 2 244.298 0.858 20 30 BCEDLO N#CCNC(=O)C[N@H+]1CCC[C@H]1c1cccnc1 ZINC000330698869 386836000 /nfs/dbraw/zinc/83/60/00/386836000.db2.gz FFNUGVSARLOWHU-LBPRGKRZSA-N 1 2 244.298 0.858 20 30 BCEDLO C#CC[C@@H](C)NC(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000369747107 533205493 /nfs/dbraw/zinc/20/54/93/533205493.db2.gz YGUVPLGDYFSSLV-MNOVXSKESA-N 1 2 239.319 0.028 20 30 BCEDLO C#CC[C@@H](C)NC(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000369747107 533205497 /nfs/dbraw/zinc/20/54/97/533205497.db2.gz YGUVPLGDYFSSLV-MNOVXSKESA-N 1 2 239.319 0.028 20 30 BCEDLO C[C@@H]1C[C@H]1CC(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000516654154 386956497 /nfs/dbraw/zinc/95/64/97/386956497.db2.gz IMTNTZXZTZZPEO-JFGNBEQYSA-N 1 2 223.320 0.993 20 30 BCEDLO Cc1nc(CNc2cc(C)[nH+]cc2C#N)no1 ZINC000399538376 386970841 /nfs/dbraw/zinc/97/08/41/386970841.db2.gz XCUHUISXWJMRII-UHFFFAOYSA-N 1 2 229.243 0.987 20 30 BCEDLO CC[C@H](CO)Nc1cc(C)[nH+]cc1C#N ZINC000399183299 387040127 /nfs/dbraw/zinc/04/01/27/387040127.db2.gz MRIPSJUAMUVJKU-SNVBAGLBSA-N 1 2 205.261 0.866 20 30 BCEDLO COC[C@@H](CNc1cc(C)[nH+]cc1C#N)OC ZINC000399610240 387043566 /nfs/dbraw/zinc/04/35/66/387043566.db2.gz WEMJOHWJIBIZCM-LLVKDONJSA-N 1 2 235.287 0.757 20 30 BCEDLO CCCNC(=O)CNc1cc(C)[nH+]cc1C#N ZINC000399588502 387026867 /nfs/dbraw/zinc/02/68/67/387026867.db2.gz OFVOCBGRIAGHFK-UHFFFAOYSA-N 1 2 232.287 0.622 20 30 BCEDLO CC[N@H+](CCNS(=O)(=O)CC)C[C@@H](C)C#N ZINC000068812789 387108082 /nfs/dbraw/zinc/10/80/82/387108082.db2.gz LOAAZLSKDCJKBC-JTQLQIEISA-N 1 2 247.364 0.407 20 30 BCEDLO CC[N@@H+](CCNS(=O)(=O)CC)C[C@@H](C)C#N ZINC000068812789 387108085 /nfs/dbraw/zinc/10/80/85/387108085.db2.gz LOAAZLSKDCJKBC-JTQLQIEISA-N 1 2 247.364 0.407 20 30 BCEDLO CC[N@H+](CCNS(=O)(=O)CC)C[C@H](C)C#N ZINC000068812794 387108104 /nfs/dbraw/zinc/10/81/04/387108104.db2.gz LOAAZLSKDCJKBC-SNVBAGLBSA-N 1 2 247.364 0.407 20 30 BCEDLO CC[N@@H+](CCNS(=O)(=O)CC)C[C@H](C)C#N ZINC000068812794 387108110 /nfs/dbraw/zinc/10/81/10/387108110.db2.gz LOAAZLSKDCJKBC-SNVBAGLBSA-N 1 2 247.364 0.407 20 30 BCEDLO CC#CC[NH+]1CCC(S(=O)(=O)CC)CC1 ZINC000193239838 387184836 /nfs/dbraw/zinc/18/48/36/387184836.db2.gz AUUNGYRQAQWJRR-UHFFFAOYSA-N 1 2 229.345 0.909 20 30 BCEDLO CC(C)(C#N)[N@@H+]1CCC[C@H](CC(N)=O)C1 ZINC000161371362 387203032 /nfs/dbraw/zinc/20/30/32/387203032.db2.gz UYHWWRLXONXEIQ-SECBINFHSA-N 1 2 209.293 0.876 20 30 BCEDLO CC(C)(C#N)[N@H+]1CCC[C@H](CC(N)=O)C1 ZINC000161371362 387203041 /nfs/dbraw/zinc/20/30/41/387203041.db2.gz UYHWWRLXONXEIQ-SECBINFHSA-N 1 2 209.293 0.876 20 30 BCEDLO C=C[C@@H]1OCC[C@H]1NC(=O)C[NH+]1CC(C)(C)C1 ZINC000515073357 387331295 /nfs/dbraw/zinc/33/12/95/387331295.db2.gz PXWUEUSNQCONJX-MNOVXSKESA-N 1 2 238.331 0.788 20 30 BCEDLO Cn1cc(C[N@@H+]2CCCC[C@H]2C(N)=O)cc1C#N ZINC000191180767 387351360 /nfs/dbraw/zinc/35/13/60/387351360.db2.gz YKLIEBKQCWKHPS-LBPRGKRZSA-N 1 2 246.314 0.737 20 30 BCEDLO Cn1cc(C[N@H+]2CCCC[C@H]2C(N)=O)cc1C#N ZINC000191180767 387351364 /nfs/dbraw/zinc/35/13/64/387351364.db2.gz YKLIEBKQCWKHPS-LBPRGKRZSA-N 1 2 246.314 0.737 20 30 BCEDLO Cn1cc(C[N@@H+]2CCNC(=O)CC2)cc1C#N ZINC000191325878 387386031 /nfs/dbraw/zinc/38/60/31/387386031.db2.gz PXHWPVBHFAPKQQ-UHFFFAOYSA-N 1 2 232.287 0.219 20 30 BCEDLO Cn1cc(C[N@H+]2CCNC(=O)CC2)cc1C#N ZINC000191325878 387386035 /nfs/dbraw/zinc/38/60/35/387386035.db2.gz PXHWPVBHFAPKQQ-UHFFFAOYSA-N 1 2 232.287 0.219 20 30 BCEDLO COC[C@H]1C[N@H+](Cc2cc(C#N)n(C)c2)CCO1 ZINC000191381120 387387733 /nfs/dbraw/zinc/38/77/33/387387733.db2.gz IUTDPKPZYSAVBF-CYBMUJFWSA-N 1 2 249.314 0.744 20 30 BCEDLO COC[C@H]1C[N@@H+](Cc2cc(C#N)n(C)c2)CCO1 ZINC000191381120 387387737 /nfs/dbraw/zinc/38/77/37/387387737.db2.gz IUTDPKPZYSAVBF-CYBMUJFWSA-N 1 2 249.314 0.744 20 30 BCEDLO C[N@H+](CC#Cc1ccc(F)cc1)CC(N)=O ZINC000269565138 387420830 /nfs/dbraw/zinc/42/08/30/387420830.db2.gz KGTOIAITPNUEQR-UHFFFAOYSA-N 1 2 220.247 0.594 20 30 BCEDLO C[N@@H+](CC#Cc1ccc(F)cc1)CC(N)=O ZINC000269565138 387420836 /nfs/dbraw/zinc/42/08/36/387420836.db2.gz KGTOIAITPNUEQR-UHFFFAOYSA-N 1 2 220.247 0.594 20 30 BCEDLO C#C[C@H](C)NC(=O)N[C@H](C)Cn1cc[nH+]c1 ZINC000274866781 387494545 /nfs/dbraw/zinc/49/45/45/387494545.db2.gz YMWYEEHZFULATO-VHSXEESVSA-N 1 2 220.276 0.593 20 30 BCEDLO CC[N@H+](CCO)Cc1nc(C#N)cs1 ZINC000356060883 387612187 /nfs/dbraw/zinc/61/21/87/387612187.db2.gz SMCMBHCQDDRZQE-UHFFFAOYSA-N 1 2 211.290 0.829 20 30 BCEDLO CC[N@@H+](CCO)Cc1nc(C#N)cs1 ZINC000356060883 387612193 /nfs/dbraw/zinc/61/21/93/387612193.db2.gz SMCMBHCQDDRZQE-UHFFFAOYSA-N 1 2 211.290 0.829 20 30 BCEDLO CC[N@H+](CCC#N)[C@H](C)C(=O)NCCCOC ZINC000042454413 387627956 /nfs/dbraw/zinc/62/79/56/387627956.db2.gz SUEIETMLTDEXDX-LLVKDONJSA-N 1 2 241.335 0.763 20 30 BCEDLO CC[N@@H+](CCC#N)[C@H](C)C(=O)NCCCOC ZINC000042454413 387627959 /nfs/dbraw/zinc/62/79/59/387627959.db2.gz SUEIETMLTDEXDX-LLVKDONJSA-N 1 2 241.335 0.763 20 30 BCEDLO CCCCOC[C@@H](O)C[NH+]1CC(O)(CC#N)C1 ZINC000424133496 387654555 /nfs/dbraw/zinc/65/45/55/387654555.db2.gz JMVUFZOZHPLJRM-NSHDSACASA-N 1 2 242.319 0.124 20 30 BCEDLO Cc1cc(NCCc2ncn(C)n2)c(C#N)c[nH+]1 ZINC000399496079 387750238 /nfs/dbraw/zinc/75/02/38/387750238.db2.gz JJPXOYTXDBUBDL-UHFFFAOYSA-N 1 2 242.286 0.467 20 30 BCEDLO C#CCNC(=O)NCC[N@H+]1CCOCC1(C)C ZINC000171094182 387821452 /nfs/dbraw/zinc/82/14/52/387821452.db2.gz GQMYSXALIDFDHR-UHFFFAOYSA-N 1 2 239.319 0.030 20 30 BCEDLO C#CCNC(=O)NCC[N@@H+]1CCOCC1(C)C ZINC000171094182 387821455 /nfs/dbraw/zinc/82/14/55/387821455.db2.gz GQMYSXALIDFDHR-UHFFFAOYSA-N 1 2 239.319 0.030 20 30 BCEDLO C=C(Cl)C[N@H+]1CCC[C@@H]1C(=O)NC ZINC000170928528 387824780 /nfs/dbraw/zinc/82/47/80/387824780.db2.gz KLVWFKPDSLZGLR-MRVPVSSYSA-N 1 2 202.685 0.949 20 30 BCEDLO C=C(Cl)C[N@@H+]1CCC[C@@H]1C(=O)NC ZINC000170928528 387824786 /nfs/dbraw/zinc/82/47/86/387824786.db2.gz KLVWFKPDSLZGLR-MRVPVSSYSA-N 1 2 202.685 0.949 20 30 BCEDLO C[N@H+](CCC#N)C[C@H](O)COCC(F)(F)F ZINC000432828691 387830945 /nfs/dbraw/zinc/83/09/45/387830945.db2.gz KHNJDBDCCUHVJM-QMMMGPOBSA-N 1 2 240.225 0.772 20 30 BCEDLO C[N@@H+](CCC#N)C[C@H](O)COCC(F)(F)F ZINC000432828691 387830950 /nfs/dbraw/zinc/83/09/50/387830950.db2.gz KHNJDBDCCUHVJM-QMMMGPOBSA-N 1 2 240.225 0.772 20 30 BCEDLO C=C(C)CCNC(=O)[C@@H](C)[NH+]1CCOCC1 ZINC000452718830 387896478 /nfs/dbraw/zinc/89/64/78/387896478.db2.gz AIZSJXQEYUTNTD-LLVKDONJSA-N 1 2 226.320 0.790 20 30 BCEDLO C[C@@]1(C#N)CCC[N@H+](CCn2cncn2)C1 ZINC000612166638 387947787 /nfs/dbraw/zinc/94/77/87/387947787.db2.gz DHHFJFGMUCAQFY-NSHDSACASA-N 1 2 219.292 0.904 20 30 BCEDLO C[C@@]1(C#N)CCC[N@@H+](CCn2cncn2)C1 ZINC000612166638 387947792 /nfs/dbraw/zinc/94/77/92/387947792.db2.gz DHHFJFGMUCAQFY-NSHDSACASA-N 1 2 219.292 0.904 20 30 BCEDLO N#C[C@H]1CC[C@@H]([NH2+]CC(F)(F)CO)C1 ZINC000308522096 135078728 /nfs/dbraw/zinc/07/87/28/135078728.db2.gz UKGKMMFUFGSZFB-JGVFFNPUSA-N 1 2 204.220 0.896 20 30 BCEDLO CCC(=O)N1CCC[N@@H+](CCC#N)CC1 ZINC000077387665 135066334 /nfs/dbraw/zinc/06/63/34/135066334.db2.gz NMRXPYXKSFXEDZ-UHFFFAOYSA-N 1 2 209.293 0.844 20 30 BCEDLO CC#CCn1ncc2c1nc[nH+]c2NC ZINC000194419211 388018327 /nfs/dbraw/zinc/01/83/27/388018327.db2.gz BAHMDAILJJUFMB-UHFFFAOYSA-N 1 2 201.233 0.891 20 30 BCEDLO C[C@H](C#N)SCC[NH+]1CCOCC1 ZINC000160043571 388043527 /nfs/dbraw/zinc/04/35/27/388043527.db2.gz RCXVZPGYKLYYKV-SECBINFHSA-N 1 2 200.307 0.964 20 30 BCEDLO C=C(C)C[N@@H+](C)Cc1cn(CC(=O)OC)nn1 ZINC000449227169 388159643 /nfs/dbraw/zinc/15/96/43/388159643.db2.gz OYUGXBWUCKSNTO-UHFFFAOYSA-N 1 2 238.291 0.459 20 30 BCEDLO C=C(C)C[N@H+](C)Cc1cn(CC(=O)OC)nn1 ZINC000449227169 388159645 /nfs/dbraw/zinc/15/96/45/388159645.db2.gz OYUGXBWUCKSNTO-UHFFFAOYSA-N 1 2 238.291 0.459 20 30 BCEDLO C=CC(C)(C)C(=O)N1CC[NH+](CCOC)CC1 ZINC000448971354 388124205 /nfs/dbraw/zinc/12/42/05/388124205.db2.gz OBQKOALFBMLUDC-UHFFFAOYSA-N 1 2 240.347 0.989 20 30 BCEDLO N#CCNC(=O)C[N@H+]1CCC[C@H](C(F)(F)F)C1 ZINC000171729766 388131730 /nfs/dbraw/zinc/13/17/30/388131730.db2.gz IOFODAPLPOGWAI-QMMMGPOBSA-N 1 2 249.236 0.900 20 30 BCEDLO N#CCNC(=O)C[N@@H+]1CCC[C@H](C(F)(F)F)C1 ZINC000171729766 388131731 /nfs/dbraw/zinc/13/17/31/388131731.db2.gz IOFODAPLPOGWAI-QMMMGPOBSA-N 1 2 249.236 0.900 20 30 BCEDLO CC1(C(N)=O)C[NH+](Cc2ccnc(C#N)c2)C1 ZINC000592136244 388153042 /nfs/dbraw/zinc/15/30/42/388153042.db2.gz QRIYKSCPPNLGMM-UHFFFAOYSA-N 1 2 230.271 0.260 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)CCc1c[nH+]c[nH]1 ZINC000490739580 388250388 /nfs/dbraw/zinc/25/03/88/388250388.db2.gz JFHUWRLEQJVVJU-VIFPVBQESA-N 1 2 205.261 0.822 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)CCc1c[nH]c[nH+]1 ZINC000490739580 388250389 /nfs/dbraw/zinc/25/03/89/388250389.db2.gz JFHUWRLEQJVVJU-VIFPVBQESA-N 1 2 205.261 0.822 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)CCc1c[nH+]cn1C ZINC000490740106 388252101 /nfs/dbraw/zinc/25/21/01/388252101.db2.gz MJRSBFFWXHJAIO-SNVBAGLBSA-N 1 2 219.288 0.833 20 30 BCEDLO C#CCN(CC#CC)Cc1c[nH+]cn1C ZINC000490851317 388256902 /nfs/dbraw/zinc/25/69/02/388256902.db2.gz GPVXHWBQMKMMRI-UHFFFAOYSA-N 1 2 201.273 0.879 20 30 BCEDLO C=CCC[C@H](CO)NC(=O)c1c[nH+]c(C)[nH]1 ZINC000456763665 388219086 /nfs/dbraw/zinc/21/90/86/388219086.db2.gz DJRLTLRJXMLEFN-SECBINFHSA-N 1 2 223.276 0.775 20 30 BCEDLO C#CC[NH+]1CCN(Cc2cnn(C)c2)CC1 ZINC000490618097 388243106 /nfs/dbraw/zinc/24/31/06/388243106.db2.gz VFEWOSHCRDGRRT-UHFFFAOYSA-N 1 2 218.304 0.171 20 30 BCEDLO C#CCN1CC[NH+](Cc2cnn(C)c2)CC1 ZINC000490618097 388243107 /nfs/dbraw/zinc/24/31/07/388243107.db2.gz VFEWOSHCRDGRRT-UHFFFAOYSA-N 1 2 218.304 0.171 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1C[C@@H]1CC[C@H](C)O1 ZINC000491265540 388281389 /nfs/dbraw/zinc/28/13/89/388281389.db2.gz LKKZAPZTCQGIBR-TUAOUCFPSA-N 1 2 209.289 0.888 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1C[C@@H]1CC[C@H](C)O1 ZINC000491265540 388281391 /nfs/dbraw/zinc/28/13/91/388281391.db2.gz LKKZAPZTCQGIBR-TUAOUCFPSA-N 1 2 209.289 0.888 20 30 BCEDLO C#C[C@H](C)[N@H+](C)CN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000491327086 388285643 /nfs/dbraw/zinc/28/56/43/388285643.db2.gz STEPXTRCWUSZOJ-SDDRHHMPSA-N 1 2 246.310 0.849 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)CN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000491327086 388285645 /nfs/dbraw/zinc/28/56/45/388285645.db2.gz STEPXTRCWUSZOJ-SDDRHHMPSA-N 1 2 246.310 0.849 20 30 BCEDLO C#CC[NH+]1CCN(c2ncc(C#N)cc2F)CC1 ZINC000491339472 388286504 /nfs/dbraw/zinc/28/65/04/388286504.db2.gz QFWCRQAEFQDUJS-UHFFFAOYSA-N 1 2 244.273 0.848 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)CC(=O)Nc1cc(C)no1 ZINC000491416854 388293333 /nfs/dbraw/zinc/29/33/33/388293333.db2.gz LZUSUBKSAFGSOJ-SECBINFHSA-N 1 2 221.260 0.875 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)CC(=O)Nc1cc(C)no1 ZINC000491416854 388293335 /nfs/dbraw/zinc/29/33/35/388293335.db2.gz LZUSUBKSAFGSOJ-SECBINFHSA-N 1 2 221.260 0.875 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)N[C@H](C)Cn1cc[nH+]c1 ZINC000491439384 388294653 /nfs/dbraw/zinc/29/46/53/388294653.db2.gz JKPZACDMJBNMFC-GHMZBOCLSA-N 1 2 234.303 0.935 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)CN1CCN(CC=C)C1=O ZINC000491554915 388303762 /nfs/dbraw/zinc/30/37/62/388303762.db2.gz NICZIEMSHIKVLY-LLVKDONJSA-N 1 2 221.304 0.821 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)CN1CCN(CC=C)C1=O ZINC000491554915 388303763 /nfs/dbraw/zinc/30/37/63/388303763.db2.gz NICZIEMSHIKVLY-LLVKDONJSA-N 1 2 221.304 0.821 20 30 BCEDLO C#CC[N@@H+](CCC)[C@H](COC)C(=O)OCC ZINC000491634990 388307156 /nfs/dbraw/zinc/30/71/56/388307156.db2.gz SIKJJAOUKYQJEG-LLVKDONJSA-N 1 2 227.304 0.910 20 30 BCEDLO C#CC[N@H+](CCC)[C@H](COC)C(=O)OCC ZINC000491634990 388307157 /nfs/dbraw/zinc/30/71/57/388307157.db2.gz SIKJJAOUKYQJEG-LLVKDONJSA-N 1 2 227.304 0.910 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1Cc1ccc(C(N)=O)cc1 ZINC000491659938 388309060 /nfs/dbraw/zinc/30/90/60/388309060.db2.gz CIQOBRIDVGZSPS-CYBMUJFWSA-N 1 2 244.294 0.620 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1Cc1ccc(C(N)=O)cc1 ZINC000491659938 388309061 /nfs/dbraw/zinc/30/90/61/388309061.db2.gz CIQOBRIDVGZSPS-CYBMUJFWSA-N 1 2 244.294 0.620 20 30 BCEDLO C#CC[N@@H+](CC(=O)NCC#N)Cc1ccccc1 ZINC000491703029 388313004 /nfs/dbraw/zinc/31/30/04/388313004.db2.gz JAWTUPDLBJNPEX-UHFFFAOYSA-N 1 2 241.294 0.762 20 30 BCEDLO C#CC[N@H+](CC(=O)NCC#N)Cc1ccccc1 ZINC000491703029 388313005 /nfs/dbraw/zinc/31/30/05/388313005.db2.gz JAWTUPDLBJNPEX-UHFFFAOYSA-N 1 2 241.294 0.762 20 30 BCEDLO C#C[C@H]1COCCN1C(=O)Nc1cc[nH+]cc1C ZINC000491710255 388313674 /nfs/dbraw/zinc/31/36/74/388313674.db2.gz RFIIGOQVJZTZCP-NSHDSACASA-N 1 2 245.282 0.678 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)Cn1ccc(C)c(C#N)c1=O ZINC000491725881 388314994 /nfs/dbraw/zinc/31/49/94/388314994.db2.gz FJIUQSXHWDNAHX-LLVKDONJSA-N 1 2 229.283 0.939 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)Cn1ccc(C)c(C#N)c1=O ZINC000491725881 388314995 /nfs/dbraw/zinc/31/49/95/388314995.db2.gz FJIUQSXHWDNAHX-LLVKDONJSA-N 1 2 229.283 0.939 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)[C@H]1CCn2cc[nH+]c2C1 ZINC000491730934 388315506 /nfs/dbraw/zinc/31/55/06/388315506.db2.gz AAXMAHNOCMWWQU-QWRGUYRKSA-N 1 2 231.299 0.926 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CCOCC(C)C ZINC000491761518 388318586 /nfs/dbraw/zinc/31/85/86/388318586.db2.gz VZTAMIVAXYCCRO-LBPRGKRZSA-N 1 2 211.305 0.993 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CCOCC(C)C ZINC000491761518 388318587 /nfs/dbraw/zinc/31/85/87/388318587.db2.gz VZTAMIVAXYCCRO-LBPRGKRZSA-N 1 2 211.305 0.993 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)CC1(CS(C)(=O)=O)CC1 ZINC000491818498 388323524 /nfs/dbraw/zinc/32/35/24/388323524.db2.gz LKGIIAQHFXHTAN-SNVBAGLBSA-N 1 2 229.345 0.765 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)CC1(CS(C)(=O)=O)CC1 ZINC000491818498 388323525 /nfs/dbraw/zinc/32/35/25/388323525.db2.gz LKGIIAQHFXHTAN-SNVBAGLBSA-N 1 2 229.345 0.765 20 30 BCEDLO C#CC[NH+]1CCN(c2nnc(C)c(C)n2)CC1 ZINC000491038718 388266808 /nfs/dbraw/zinc/26/68/08/388266808.db2.gz KUKSLEHGGWHYTH-UHFFFAOYSA-N 1 2 231.303 0.244 20 30 BCEDLO C#CC[N@@H+](CC[C@H](C)F)[C@@H]1CCS(=O)(=O)C1 ZINC000491070290 388268184 /nfs/dbraw/zinc/26/81/84/388268184.db2.gz ANEZZVVPANPBGC-WDEREUQCSA-N 1 2 247.335 0.857 20 30 BCEDLO C#CC[N@H+](CC[C@H](C)F)[C@@H]1CCS(=O)(=O)C1 ZINC000491070290 388268185 /nfs/dbraw/zinc/26/81/85/388268185.db2.gz ANEZZVVPANPBGC-WDEREUQCSA-N 1 2 247.335 0.857 20 30 BCEDLO CCC(=O)N[C@H]1CCC[N@H+](CCC#N)C1 ZINC000130610533 388414023 /nfs/dbraw/zinc/41/40/23/388414023.db2.gz XYVRDHUIZZNMNS-JTQLQIEISA-N 1 2 209.293 0.891 20 30 BCEDLO CCC(=O)N[C@H]1CCC[N@@H+](CCC#N)C1 ZINC000130610533 388414025 /nfs/dbraw/zinc/41/40/25/388414025.db2.gz XYVRDHUIZZNMNS-JTQLQIEISA-N 1 2 209.293 0.891 20 30 BCEDLO C=C[C@@H](O)C(=O)NCc1cn2ccc(C)cc2[nH+]1 ZINC000646727539 388434517 /nfs/dbraw/zinc/43/45/17/388434517.db2.gz WLKIAJIRCUTSCG-LLVKDONJSA-N 1 2 245.282 0.806 20 30 BCEDLO C[C@H](C#N)CNC(=O)C(C)(C)[NH+]1CCOCC1 ZINC000548085362 388509638 /nfs/dbraw/zinc/50/96/38/388509638.db2.gz RIFSBHKZOVJVHC-SNVBAGLBSA-N 1 2 239.319 0.373 20 30 BCEDLO N#Cc1cnc(N2CCn3c[nH+]cc3C2)cn1 ZINC000516221793 256769449 /nfs/dbraw/zinc/76/94/49/256769449.db2.gz YFAOVESSMMYXPJ-UHFFFAOYSA-N 1 2 226.243 0.565 20 30 BCEDLO COC[C@H](C)CC(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000517033633 388534773 /nfs/dbraw/zinc/53/47/73/388534773.db2.gz KKFBKDWRBQKIEQ-PWSUYJOCSA-N 1 2 241.335 0.619 20 30 BCEDLO Cn1c[nH+]cc1CNC(=O)c1cc(C#N)ccn1 ZINC000356773988 388610001 /nfs/dbraw/zinc/61/00/01/388610001.db2.gz XVIFUGCQKIPAFD-UHFFFAOYSA-N 1 2 241.254 0.617 20 30 BCEDLO CCCN(CCC#N)CC[NH+]1CCOCC1 ZINC000081158538 388568694 /nfs/dbraw/zinc/56/86/94/388568694.db2.gz DMGQTQSOXLRJSJ-UHFFFAOYSA-N 1 2 225.336 0.944 20 30 BCEDLO C[C@@H](O)C[N@H+](C)Cc1nc(C#N)cs1 ZINC000361010946 388636557 /nfs/dbraw/zinc/63/65/57/388636557.db2.gz QORWPVVBWBRPKA-SSDOTTSWSA-N 1 2 211.290 0.827 20 30 BCEDLO C[C@@H](O)C[N@@H+](C)Cc1nc(C#N)cs1 ZINC000361010946 388636559 /nfs/dbraw/zinc/63/65/59/388636559.db2.gz QORWPVVBWBRPKA-SSDOTTSWSA-N 1 2 211.290 0.827 20 30 BCEDLO C[N@H+](CCO)[C@H](C(N)=O)c1ccc(C#N)cc1 ZINC000305752311 388642836 /nfs/dbraw/zinc/64/28/36/388642836.db2.gz SLIPSDLGUBWNLN-NSHDSACASA-N 1 2 233.271 0.009 20 30 BCEDLO C[N@@H+](CCO)[C@H](C(N)=O)c1ccc(C#N)cc1 ZINC000305752311 388642837 /nfs/dbraw/zinc/64/28/37/388642837.db2.gz SLIPSDLGUBWNLN-NSHDSACASA-N 1 2 233.271 0.009 20 30 BCEDLO CN(CC[NH+]1CCOCC1)c1ncncc1C#N ZINC000516511562 388658746 /nfs/dbraw/zinc/65/87/46/388658746.db2.gz RIMGDCOUFFISDG-UHFFFAOYSA-N 1 2 247.302 0.117 20 30 BCEDLO CC[C@H]1C(=O)NCC[N@H+]1Cc1cc(C#N)n(C)c1 ZINC000191318214 388661784 /nfs/dbraw/zinc/66/17/84/388661784.db2.gz YEPRSVCOQUZLKJ-LBPRGKRZSA-N 1 2 246.314 0.607 20 30 BCEDLO CC[C@H]1C(=O)NCC[N@@H+]1Cc1cc(C#N)n(C)c1 ZINC000191318214 388661785 /nfs/dbraw/zinc/66/17/85/388661785.db2.gz YEPRSVCOQUZLKJ-LBPRGKRZSA-N 1 2 246.314 0.607 20 30 BCEDLO C[C@@H](c1cccnc1)[N@H+](C)CC(=O)NCC#N ZINC000127812982 388731602 /nfs/dbraw/zinc/73/16/02/388731602.db2.gz WTROTAPRMPQCFP-JTQLQIEISA-N 1 2 232.287 0.714 20 30 BCEDLO C[C@@H](c1cccnc1)[N@@H+](C)CC(=O)NCC#N ZINC000127812982 388731604 /nfs/dbraw/zinc/73/16/04/388731604.db2.gz WTROTAPRMPQCFP-JTQLQIEISA-N 1 2 232.287 0.714 20 30 BCEDLO CC#CC[N@H+](C)CC(=O)N(C)Cc1cnn(C)c1 ZINC000555751400 388859533 /nfs/dbraw/zinc/85/95/33/388859533.db2.gz FCBLTDSNHHLWKO-UHFFFAOYSA-N 1 2 248.330 0.334 20 30 BCEDLO CC#CC[N@@H+](C)CC(=O)N(C)Cc1cnn(C)c1 ZINC000555751400 388859537 /nfs/dbraw/zinc/85/95/37/388859537.db2.gz FCBLTDSNHHLWKO-UHFFFAOYSA-N 1 2 248.330 0.334 20 30 BCEDLO C=CCn1cc(C(=O)N(C)Cc2[nH]cc[nH+]2)nn1 ZINC000648776332 388863255 /nfs/dbraw/zinc/86/32/55/388863255.db2.gz XQGIPUWPNAJLPO-UHFFFAOYSA-N 1 2 246.274 0.459 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)[C@@H]1CC1(F)F ZINC000564803982 388889956 /nfs/dbraw/zinc/88/99/56/388889956.db2.gz SFKXLIKQETTYKK-CBAPKCEASA-N 1 2 231.246 0.602 20 30 BCEDLO CC#CC[C@H](CO)NC(=O)CCc1c[nH+]cn1C ZINC000649182794 388895574 /nfs/dbraw/zinc/89/55/74/388895574.db2.gz FEEOTDKORNEVHA-LLVKDONJSA-N 1 2 249.314 0.243 20 30 BCEDLO CN1CC[N@H+](C)C[C@H]1c1noc(C(C)(C)C#N)n1 ZINC000565512743 388950525 /nfs/dbraw/zinc/95/05/25/388950525.db2.gz LLXOIYCJRGGQIL-VIFPVBQESA-N 1 2 249.318 0.789 20 30 BCEDLO CN1CC[N@@H+](C)C[C@H]1c1noc(C(C)(C)C#N)n1 ZINC000565512743 388950528 /nfs/dbraw/zinc/95/05/28/388950528.db2.gz LLXOIYCJRGGQIL-VIFPVBQESA-N 1 2 249.318 0.789 20 30 BCEDLO C=CC[C@H](CO)NC(=O)CCn1cc[nH+]c1 ZINC000273362033 389039389 /nfs/dbraw/zinc/03/93/89/389039389.db2.gz APVZGAGMYWYGCN-SNVBAGLBSA-N 1 2 223.276 0.326 20 30 BCEDLO C#C[C@@H](C)NC(=O)[C@@H]1CCc2[nH+]ccn2C1 ZINC000373730577 533231055 /nfs/dbraw/zinc/23/10/55/533231055.db2.gz WUPPFAURIOOILP-NXEZZACHSA-N 1 2 217.272 0.583 20 30 BCEDLO CC#CC[NH+]1CCN(c2ncc(F)cn2)CC1 ZINC000273769714 132305922 /nfs/dbraw/zinc/30/59/22/132305922.db2.gz VSUOWEFGYKOHCY-UHFFFAOYSA-N 1 2 234.278 0.761 20 30 BCEDLO CC1(C)C[N@H+](CC2(C#N)CC2)C[C@@H](CO)O1 ZINC000331380665 134000123 /nfs/dbraw/zinc/00/01/23/134000123.db2.gz JJLYPLKMBUIBPU-JTQLQIEISA-N 1 2 224.304 0.762 20 30 BCEDLO CC1(C)C[N@@H+](CC2(C#N)CC2)C[C@@H](CO)O1 ZINC000331380665 134000124 /nfs/dbraw/zinc/00/01/24/134000124.db2.gz JJLYPLKMBUIBPU-JTQLQIEISA-N 1 2 224.304 0.762 20 30 BCEDLO CC1(C)C[N@H+](CC2(C#N)CC2)C[C@H](CO)O1 ZINC000331380677 134000202 /nfs/dbraw/zinc/00/02/02/134000202.db2.gz JJLYPLKMBUIBPU-SNVBAGLBSA-N 1 2 224.304 0.762 20 30 BCEDLO CC1(C)C[N@@H+](CC2(C#N)CC2)C[C@H](CO)O1 ZINC000331380677 134000203 /nfs/dbraw/zinc/00/02/03/134000203.db2.gz JJLYPLKMBUIBPU-SNVBAGLBSA-N 1 2 224.304 0.762 20 30 BCEDLO N#CCNC(=O)CN1CCC[C@@H]1c1[nH]cc[nH+]1 ZINC000332396505 134005067 /nfs/dbraw/zinc/00/50/67/134005067.db2.gz SYUDHDZTQJUUPS-SECBINFHSA-N 1 2 233.275 0.186 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@@H+]1CCc2cncnc2C1 ZINC000332688058 134006344 /nfs/dbraw/zinc/00/63/44/134006344.db2.gz JQLDUKJUDXJTEU-JTQLQIEISA-N 1 2 246.314 0.525 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@H+]1CCc2cncnc2C1 ZINC000332688058 134006345 /nfs/dbraw/zinc/00/63/45/134006345.db2.gz JQLDUKJUDXJTEU-JTQLQIEISA-N 1 2 246.314 0.525 20 30 BCEDLO N#CCC(=O)NCc1cn2ccccc2[nH+]1 ZINC000336070790 134071818 /nfs/dbraw/zinc/07/18/18/134071818.db2.gz PZVPCVGVAGXXNH-UHFFFAOYSA-N 1 2 214.228 0.864 20 30 BCEDLO CCNC(=O)C[NH+]1CCC(F)(C#N)CC1 ZINC000352457441 134145999 /nfs/dbraw/zinc/14/59/99/134145999.db2.gz DANHOHNNOVKWOH-UHFFFAOYSA-N 1 2 213.256 0.450 20 30 BCEDLO C[C@H]1C(=O)NCCC[N@H+]1CC1(C#N)CC1 ZINC000336537763 134149376 /nfs/dbraw/zinc/14/93/76/134149376.db2.gz AZVRYLWZLAMJNJ-VIFPVBQESA-N 1 2 207.277 0.501 20 30 BCEDLO C[C@H]1C(=O)NCCC[N@@H+]1CC1(C#N)CC1 ZINC000336537763 134149377 /nfs/dbraw/zinc/14/93/77/134149377.db2.gz AZVRYLWZLAMJNJ-VIFPVBQESA-N 1 2 207.277 0.501 20 30 BCEDLO C=C(C)CN(C)c1nc2c(cnn2C)c(N)[nH+]1 ZINC000302873547 134158057 /nfs/dbraw/zinc/15/80/57/134158057.db2.gz DFZMXYQIPVCNIJ-UHFFFAOYSA-N 1 2 232.291 0.958 20 30 BCEDLO C=CCOCC(=O)NCc1ccc(N(C)C)[nH+]c1 ZINC000354569408 134169077 /nfs/dbraw/zinc/16/90/77/134169077.db2.gz PHXCTRZSUBVFJP-UHFFFAOYSA-N 1 2 249.314 0.966 20 30 BCEDLO C=C[C@H](CO)NC(=O)c1ccc2[nH+]ccn2c1 ZINC000356857888 134180390 /nfs/dbraw/zinc/18/03/90/134180390.db2.gz IBHPWNBXTDGKKF-SNVBAGLBSA-N 1 2 231.255 0.611 20 30 BCEDLO CC[N@H+](CCCC#N)Cc1cn(C)nn1 ZINC000359642283 134196359 /nfs/dbraw/zinc/19/63/59/134196359.db2.gz XUQHUOFSCNVGDV-UHFFFAOYSA-N 1 2 207.281 0.941 20 30 BCEDLO CC[N@@H+](CCCC#N)Cc1cn(C)nn1 ZINC000359642283 134196360 /nfs/dbraw/zinc/19/63/60/134196360.db2.gz XUQHUOFSCNVGDV-UHFFFAOYSA-N 1 2 207.281 0.941 20 30 BCEDLO C[N@H+](CC#Cc1ccccc1)[C@@H]1CCNC1=O ZINC000361865785 134207745 /nfs/dbraw/zinc/20/77/45/134207745.db2.gz PUCPVMLPOYTOIL-CYBMUJFWSA-N 1 2 228.295 0.858 20 30 BCEDLO C[N@@H+](CC#Cc1ccccc1)[C@@H]1CCNC1=O ZINC000361865785 134207746 /nfs/dbraw/zinc/20/77/46/134207746.db2.gz PUCPVMLPOYTOIL-CYBMUJFWSA-N 1 2 228.295 0.858 20 30 BCEDLO CC#CCNC(=O)[C@H]1COCC[N@H+]1CCCC ZINC000367923363 134216823 /nfs/dbraw/zinc/21/68/23/134216823.db2.gz ZOUGPPFVKUJYII-GFCCVEGCSA-N 1 2 238.331 0.627 20 30 BCEDLO CC#CCNC(=O)[C@H]1COCC[N@@H+]1CCCC ZINC000367923363 134216824 /nfs/dbraw/zinc/21/68/24/134216824.db2.gz ZOUGPPFVKUJYII-GFCCVEGCSA-N 1 2 238.331 0.627 20 30 BCEDLO C=C(C)CN(C)C(=O)[C@H]1COCC[N@H+]1CC ZINC000368461187 134218858 /nfs/dbraw/zinc/21/88/58/134218858.db2.gz HGIKUFLACUYDCZ-LLVKDONJSA-N 1 2 226.320 0.742 20 30 BCEDLO C=C(C)CN(C)C(=O)[C@H]1COCC[N@@H+]1CC ZINC000368461187 134218859 /nfs/dbraw/zinc/21/88/59/134218859.db2.gz HGIKUFLACUYDCZ-LLVKDONJSA-N 1 2 226.320 0.742 20 30 BCEDLO C=CCNC(=O)CSc1nc(N)cc(C)[nH+]1 ZINC000022089576 134230110 /nfs/dbraw/zinc/23/01/10/134230110.db2.gz PIUPWMTYDIDUNT-UHFFFAOYSA-N 1 2 238.316 0.762 20 30 BCEDLO CO/N=C/C(=O)N1CC[C@@H](Oc2cc[nH+]cc2)C1 ZINC000377863172 134245012 /nfs/dbraw/zinc/24/50/12/134245012.db2.gz CXMDBSOBVOYUTK-GYBQTFJISA-N 1 2 249.270 0.694 20 30 BCEDLO CCNC(=O)C[N@H+](CCC#N)CC1CC1 ZINC000177030873 134293592 /nfs/dbraw/zinc/29/35/92/134293592.db2.gz URNGSSDKWCRXBH-UHFFFAOYSA-N 1 2 209.293 0.748 20 30 BCEDLO CCNC(=O)C[N@@H+](CCC#N)CC1CC1 ZINC000177030873 134293593 /nfs/dbraw/zinc/29/35/93/134293593.db2.gz URNGSSDKWCRXBH-UHFFFAOYSA-N 1 2 209.293 0.748 20 30 BCEDLO NC(CCO)=[NH+]OCc1cnc(Cl)s1 ZINC000136066207 134784461 /nfs/dbraw/zinc/78/44/61/134784461.db2.gz DEEVXJIVTODQTB-UHFFFAOYSA-N 1 2 235.696 0.968 20 30 BCEDLO NC(CCO)=[NH+]OCc1ccccc1F ZINC000136073852 134784646 /nfs/dbraw/zinc/78/46/46/134784646.db2.gz HQIWIOJDASQDQZ-UHFFFAOYSA-N 1 2 212.224 0.997 20 30 BCEDLO C=CCN1CC[C@H]([N@H+]2C[C@H](C)OC[C@H]2C)C1=O ZINC000337136364 135001972 /nfs/dbraw/zinc/00/19/72/135001972.db2.gz OINBQIJVIKEKSV-WOPDTQHZSA-N 1 2 238.331 0.883 20 30 BCEDLO C=CCN1CC[C@H]([N@@H+]2C[C@H](C)OC[C@H]2C)C1=O ZINC000337136364 135001974 /nfs/dbraw/zinc/00/19/74/135001974.db2.gz OINBQIJVIKEKSV-WOPDTQHZSA-N 1 2 238.331 0.883 20 30 BCEDLO C=CCN1CC[C@@H]([N@H+]2CCOC[C@H]2CC)C1=O ZINC000337167758 135002973 /nfs/dbraw/zinc/00/29/73/135002973.db2.gz CRTKLBLHQQEXBI-VXGBXAGGSA-N 1 2 238.331 0.884 20 30 BCEDLO C=CCN1CC[C@@H]([N@@H+]2CCOC[C@H]2CC)C1=O ZINC000337167758 135002976 /nfs/dbraw/zinc/00/29/76/135002976.db2.gz CRTKLBLHQQEXBI-VXGBXAGGSA-N 1 2 238.331 0.884 20 30 BCEDLO C[C@@H](C#N)C[N@H+](C)CCN1CCO[C@@H](C)C1 ZINC000337338180 135013486 /nfs/dbraw/zinc/01/34/86/135013486.db2.gz PSGRPJRXXPOCGJ-RYUDHWBXSA-N 1 2 225.336 0.799 20 30 BCEDLO C[C@@H](C#N)C[N@@H+](C)CCN1CCO[C@@H](C)C1 ZINC000337338180 135013487 /nfs/dbraw/zinc/01/34/87/135013487.db2.gz PSGRPJRXXPOCGJ-RYUDHWBXSA-N 1 2 225.336 0.799 20 30 BCEDLO C[C@H](C#N)C[N@H+](C)CCN1CCO[C@@H](C)C1 ZINC000337338178 135013548 /nfs/dbraw/zinc/01/35/48/135013548.db2.gz PSGRPJRXXPOCGJ-NEPJUHHUSA-N 1 2 225.336 0.799 20 30 BCEDLO C[C@H](C#N)C[N@@H+](C)CCN1CCO[C@@H](C)C1 ZINC000337338178 135013552 /nfs/dbraw/zinc/01/35/52/135013552.db2.gz PSGRPJRXXPOCGJ-NEPJUHHUSA-N 1 2 225.336 0.799 20 30 BCEDLO C[C@@H](CC#N)NC(=O)C(C)(C)[NH+]1CCOCC1 ZINC000338196938 135029805 /nfs/dbraw/zinc/02/98/05/135029805.db2.gz IBQXSWHXAISIAT-JTQLQIEISA-N 1 2 239.319 0.516 20 30 BCEDLO C[C@H](C(=O)N(C)CCC#N)[N@@H+]1CCO[C@@H](C)C1 ZINC000249115658 135033052 /nfs/dbraw/zinc/03/30/52/135033052.db2.gz RQAIXZSNNWREFD-WDEREUQCSA-N 1 2 239.319 0.468 20 30 BCEDLO C[C@H](C(=O)N(C)CCC#N)[N@H+]1CCO[C@@H](C)C1 ZINC000249115658 135033054 /nfs/dbraw/zinc/03/30/54/135033054.db2.gz RQAIXZSNNWREFD-WDEREUQCSA-N 1 2 239.319 0.468 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@@H+]1CC[C@](F)(CO)C1 ZINC000338627856 135042824 /nfs/dbraw/zinc/04/28/24/135042824.db2.gz YBXVGXQNZUSCNE-MWLCHTKSSA-N 1 2 230.283 0.083 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@H+]1CC[C@](F)(CO)C1 ZINC000338627856 135042826 /nfs/dbraw/zinc/04/28/26/135042826.db2.gz YBXVGXQNZUSCNE-MWLCHTKSSA-N 1 2 230.283 0.083 20 30 BCEDLO C=CCOCC[N@@H+]1CC[S@@](=O)[C@@H](C)C1 ZINC000339004236 135051151 /nfs/dbraw/zinc/05/11/51/135051151.db2.gz SDVGBOIFHMYPQD-IINYFYTJSA-N 1 2 217.334 0.642 20 30 BCEDLO C=CCOCC[N@H+]1CC[S@@](=O)[C@@H](C)C1 ZINC000339004236 135051152 /nfs/dbraw/zinc/05/11/52/135051152.db2.gz SDVGBOIFHMYPQD-IINYFYTJSA-N 1 2 217.334 0.642 20 30 BCEDLO C=CCOCC[N@@H+](C)[C@H](C)CS(=O)(=O)CC ZINC000338999439 135051578 /nfs/dbraw/zinc/05/15/78/135051578.db2.gz YFAALPHQTVJWOJ-LLVKDONJSA-N 1 2 249.376 0.944 20 30 BCEDLO C=CCOCC[N@H+](C)[C@H](C)CS(=O)(=O)CC ZINC000338999439 135051581 /nfs/dbraw/zinc/05/15/81/135051581.db2.gz YFAALPHQTVJWOJ-LLVKDONJSA-N 1 2 249.376 0.944 20 30 BCEDLO CC(C)N1CC[N@H+](CCOCCC#N)CC1=O ZINC000339080097 135057006 /nfs/dbraw/zinc/05/70/06/135057006.db2.gz FOVCBKRQAOGFIZ-UHFFFAOYSA-N 1 2 239.319 0.469 20 30 BCEDLO CC(C)N1CC[N@@H+](CCOCCC#N)CC1=O ZINC000339080097 135057007 /nfs/dbraw/zinc/05/70/07/135057007.db2.gz FOVCBKRQAOGFIZ-UHFFFAOYSA-N 1 2 239.319 0.469 20 30 BCEDLO C[C@H]1CC[N@H+](CCOCCC#N)CC[S@]1=O ZINC000339125758 135059860 /nfs/dbraw/zinc/05/98/60/135059860.db2.gz RTBDPAFFEWAMSC-MEDUHNTESA-N 1 2 244.360 0.760 20 30 BCEDLO C[C@H]1CC[N@@H+](CCOCCC#N)CC[S@]1=O ZINC000339125758 135059863 /nfs/dbraw/zinc/05/98/63/135059863.db2.gz RTBDPAFFEWAMSC-MEDUHNTESA-N 1 2 244.360 0.760 20 30 BCEDLO CCN1CC[N@H+](CCOCCC#N)[C@H](C)C1=O ZINC000339100725 135060133 /nfs/dbraw/zinc/06/01/33/135060133.db2.gz SYJBZRMQJQUQAB-LLVKDONJSA-N 1 2 239.319 0.469 20 30 BCEDLO CCN1CC[N@@H+](CCOCCC#N)[C@H](C)C1=O ZINC000339100725 135060135 /nfs/dbraw/zinc/06/01/35/135060135.db2.gz SYJBZRMQJQUQAB-LLVKDONJSA-N 1 2 239.319 0.469 20 30 BCEDLO N#CCCOCC[N@@H+]1CCOC[C@@]12CCOC2 ZINC000339161848 135062571 /nfs/dbraw/zinc/06/25/71/135062571.db2.gz WYJHLZWMSQWYEQ-LBPRGKRZSA-N 1 2 240.303 0.408 20 30 BCEDLO N#CCCOCC[N@H+]1CCOC[C@@]12CCOC2 ZINC000339161848 135062572 /nfs/dbraw/zinc/06/25/72/135062572.db2.gz WYJHLZWMSQWYEQ-LBPRGKRZSA-N 1 2 240.303 0.408 20 30 BCEDLO CCC(=O)N1CCC[N@H+](CCC#N)CC1 ZINC000077387665 135066332 /nfs/dbraw/zinc/06/63/32/135066332.db2.gz NMRXPYXKSFXEDZ-UHFFFAOYSA-N 1 2 209.293 0.844 20 30 BCEDLO C[C@H](CC#N)[N@H+](C)CCN1CCO[C@@H](C)C1 ZINC000253309292 135126159 /nfs/dbraw/zinc/12/61/59/135126159.db2.gz DLJPOZRSOHSTEV-NEPJUHHUSA-N 1 2 225.336 0.941 20 30 BCEDLO C[C@H](CC#N)[N@@H+](C)CCN1CCO[C@@H](C)C1 ZINC000253309292 135126161 /nfs/dbraw/zinc/12/61/61/135126161.db2.gz DLJPOZRSOHSTEV-NEPJUHHUSA-N 1 2 225.336 0.941 20 30 BCEDLO C=CC[N@@H+](CCC(C)=O)[C@@H]1CCS(=O)(=O)C1 ZINC000121166980 135222187 /nfs/dbraw/zinc/22/21/87/135222187.db2.gz UCZHWHQLMRHIJR-LLVKDONJSA-N 1 2 245.344 0.641 20 30 BCEDLO C=CC[N@H+](CCC(C)=O)[C@@H]1CCS(=O)(=O)C1 ZINC000121166980 135222189 /nfs/dbraw/zinc/22/21/89/135222189.db2.gz UCZHWHQLMRHIJR-LLVKDONJSA-N 1 2 245.344 0.641 20 30 BCEDLO C=CC[C@H](CO)CNC(=O)c1c[nH+]c(C)[nH]1 ZINC000342174945 135249621 /nfs/dbraw/zinc/24/96/21/135249621.db2.gz FBVJWJIOLUNGDS-VIFPVBQESA-N 1 2 223.276 0.633 20 30 BCEDLO C[C@H](C[S@@](C)=O)[N@H+](C)CC1(C#N)CC1 ZINC000342629017 135297522 /nfs/dbraw/zinc/29/75/22/135297522.db2.gz DBHUSTHSLDQVMG-YMTOWFKASA-N 1 2 214.334 0.989 20 30 BCEDLO C[C@H](C[S@@](C)=O)[N@@H+](C)CC1(C#N)CC1 ZINC000342629017 135297524 /nfs/dbraw/zinc/29/75/24/135297524.db2.gz DBHUSTHSLDQVMG-YMTOWFKASA-N 1 2 214.334 0.989 20 30 BCEDLO C=CCN1CC[C@@H]([N@H+]2CCN(C)C[C@@H]2C)C1=O ZINC000334389998 135383822 /nfs/dbraw/zinc/38/38/22/135383822.db2.gz SOSGTFSOEUBJTA-NWDGAFQWSA-N 1 2 237.347 0.409 20 30 BCEDLO C=CCN1CC[C@@H]([N@@H+]2CCN(C)C[C@@H]2C)C1=O ZINC000334389998 135383824 /nfs/dbraw/zinc/38/38/24/135383824.db2.gz SOSGTFSOEUBJTA-NWDGAFQWSA-N 1 2 237.347 0.409 20 30 BCEDLO C=CCN1CC[C@@H]([N@H+]2CCN(C)C[C@H]2C)C1=O ZINC000334390000 135384117 /nfs/dbraw/zinc/38/41/17/135384117.db2.gz SOSGTFSOEUBJTA-VXGBXAGGSA-N 1 2 237.347 0.409 20 30 BCEDLO C=CCN1CC[C@@H]([N@@H+]2CCN(C)C[C@H]2C)C1=O ZINC000334390000 135384119 /nfs/dbraw/zinc/38/41/19/135384119.db2.gz SOSGTFSOEUBJTA-VXGBXAGGSA-N 1 2 237.347 0.409 20 30 BCEDLO C=CCC[C@H](O)C[N@@H+](CC(=O)OC)C1CC1 ZINC000348235011 136061571 /nfs/dbraw/zinc/06/15/71/136061571.db2.gz SZRGVDUXNHGWBK-NSHDSACASA-N 1 2 227.304 0.951 20 30 BCEDLO C=CCC[C@H](O)C[N@H+](CC(=O)OC)C1CC1 ZINC000348235011 136061572 /nfs/dbraw/zinc/06/15/72/136061572.db2.gz SZRGVDUXNHGWBK-NSHDSACASA-N 1 2 227.304 0.951 20 30 BCEDLO C=CCNC(=O)C[N@@H+](C)Cc1ccnn1C ZINC000348370826 136073153 /nfs/dbraw/zinc/07/31/53/136073153.db2.gz MJVCQQAMPZUFFV-UHFFFAOYSA-N 1 2 222.292 0.154 20 30 BCEDLO C=CCNC(=O)C[N@H+](C)Cc1ccnn1C ZINC000348370826 136073154 /nfs/dbraw/zinc/07/31/54/136073154.db2.gz MJVCQQAMPZUFFV-UHFFFAOYSA-N 1 2 222.292 0.154 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCN(C)C[C@H]1C(C)C ZINC000348549317 136096048 /nfs/dbraw/zinc/09/60/48/136096048.db2.gz CBFZSUPRGXQSKA-LBPRGKRZSA-N 1 2 239.363 0.561 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCN(C)C[C@H]1C(C)C ZINC000348549317 136096049 /nfs/dbraw/zinc/09/60/49/136096049.db2.gz CBFZSUPRGXQSKA-LBPRGKRZSA-N 1 2 239.363 0.561 20 30 BCEDLO C#CCNC(=O)CC[NH2+]CC[NH+](CC)CC ZINC000491748467 397867204 /nfs/dbraw/zinc/86/72/04/397867204.db2.gz FABZYNKUHDIKQL-UHFFFAOYSA-N 1 2 225.336 0.057 20 30 BCEDLO C#C[C@@H]1COCCN1c1cc[nH+]c(C)n1 ZINC000491633961 398050284 /nfs/dbraw/zinc/05/02/84/398050284.db2.gz JDAHRDNRUOCGCL-SNVBAGLBSA-N 1 2 203.245 0.623 20 30 BCEDLO C[C@H](C[NH+]1CCOCC1)NC(=O)[C@@H](C)CC#N ZINC000596806719 398007066 /nfs/dbraw/zinc/00/70/66/398007066.db2.gz WFWVJODQDCYZPW-WDEREUQCSA-N 1 2 239.319 0.373 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1C[C@H](O)CCOCC ZINC000491768524 398067819 /nfs/dbraw/zinc/06/78/19/398067819.db2.gz LJCXDSJTEBNYGZ-VXGBXAGGSA-N 1 2 227.304 0.108 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1C[C@H](O)CCOCC ZINC000491768524 398067821 /nfs/dbraw/zinc/06/78/21/398067821.db2.gz LJCXDSJTEBNYGZ-VXGBXAGGSA-N 1 2 227.304 0.108 20 30 BCEDLO C#C[C@@H]1COCCN1c1[nH+]cnc2c1cnn2C ZINC000491641811 398053845 /nfs/dbraw/zinc/05/38/45/398053845.db2.gz TZGTUIBIWPDEGL-SECBINFHSA-N 1 2 243.270 0.202 20 30 BCEDLO C#C[C@H]1COCCN1c1[nH+]cnc2c1cnn2C ZINC000491641812 398053904 /nfs/dbraw/zinc/05/39/04/398053904.db2.gz TZGTUIBIWPDEGL-VIFPVBQESA-N 1 2 243.270 0.202 20 30 BCEDLO C#CC[NH+](CC#C)[C@@H]1CCN(C(C)(C)C)C1=O ZINC000491671109 398058654 /nfs/dbraw/zinc/05/86/54/398058654.db2.gz NGBKIVUSYTVOEC-GFCCVEGCSA-N 1 2 232.327 0.954 20 30 BCEDLO C#CC[N@@H+](CC)CC(=O)Nc1cc(C)on1 ZINC000266892777 166167841 /nfs/dbraw/zinc/16/78/41/166167841.db2.gz DFBAHGUSHAHRMM-UHFFFAOYSA-N 1 2 221.260 0.877 20 30 BCEDLO C#CC[N@H+](CC)CC(=O)Nc1cc(C)on1 ZINC000266892777 166167843 /nfs/dbraw/zinc/16/78/43/166167843.db2.gz DFBAHGUSHAHRMM-UHFFFAOYSA-N 1 2 221.260 0.877 20 30 BCEDLO C#CCNC(=O)N1CCC[C@H](c2[nH]cc[nH+]2)C1 ZINC000263962403 166175351 /nfs/dbraw/zinc/17/53/51/166175351.db2.gz REEPICLGNKZOKH-JTQLQIEISA-N 1 2 232.287 0.932 20 30 BCEDLO C#CCNC(=O)N[C@@H](C)[C@H](C)[NH+]1CCOCC1 ZINC000171575041 166178417 /nfs/dbraw/zinc/17/84/17/166178417.db2.gz RKHWSCVPSIBUFE-QWRGUYRKSA-N 1 2 239.319 0.028 20 30 BCEDLO C#CCn1ccc(C[N@@H+](CC)[C@H]2CCNC2=O)n1 ZINC000279820788 166207974 /nfs/dbraw/zinc/20/79/74/166207974.db2.gz YOQNSDQTNGBMNI-LBPRGKRZSA-N 1 2 246.314 0.227 20 30 BCEDLO C#CCn1ccc(C[N@H+](CC)[C@H]2CCNC2=O)n1 ZINC000279820788 166207975 /nfs/dbraw/zinc/20/79/75/166207975.db2.gz YOQNSDQTNGBMNI-LBPRGKRZSA-N 1 2 246.314 0.227 20 30 BCEDLO C=CCCOCCNC(=O)CCn1cc[nH+]c1 ZINC000270235692 166269219 /nfs/dbraw/zinc/26/92/19/166269219.db2.gz NDBBMUGFWHGRKW-UHFFFAOYSA-N 1 2 237.303 0.982 20 30 BCEDLO C=CCN(C)C(=O)[C@@H](C)[NH+]1CCN(C)CC1 ZINC000275111033 166319666 /nfs/dbraw/zinc/31/96/66/166319666.db2.gz HLFBZJHDUWPSBA-LLVKDONJSA-N 1 2 225.336 0.267 20 30 BCEDLO C=CC[N@H+]1CCC[C@H](S(C)(=O)=O)C1 ZINC000307755107 166354696 /nfs/dbraw/zinc/35/46/96/166354696.db2.gz CLFVXAVNFZVUEE-VIFPVBQESA-N 1 2 203.307 0.681 20 30 BCEDLO C=CC[N@@H+]1CCC[C@H](S(C)(=O)=O)C1 ZINC000307755107 166354700 /nfs/dbraw/zinc/35/47/00/166354700.db2.gz CLFVXAVNFZVUEE-VIFPVBQESA-N 1 2 203.307 0.681 20 30 BCEDLO C=CCNC(=O)NCC[N@H+]1CCOCC1(C)C ZINC000171094050 166378129 /nfs/dbraw/zinc/37/81/29/166378129.db2.gz JLWGTLWLLZTDTJ-UHFFFAOYSA-N 1 2 241.335 0.582 20 30 BCEDLO C=CCNC(=O)NCC[N@@H+]1CCOCC1(C)C ZINC000171094050 166378131 /nfs/dbraw/zinc/37/81/31/166378131.db2.gz JLWGTLWLLZTDTJ-UHFFFAOYSA-N 1 2 241.335 0.582 20 30 BCEDLO C#CC[NH+](CC#C)CC(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000267703178 411230402 /nfs/dbraw/zinc/23/04/02/411230402.db2.gz UTLJBKFSEDUQIL-CHWSQXEVSA-N 1 2 248.326 0.191 20 30 BCEDLO C=CCCn1cc([C@@H]2COCC[NH2+]2)nn1 ZINC000656453015 411275261 /nfs/dbraw/zinc/27/52/61/411275261.db2.gz RFVRQEMRRWHXIY-JTQLQIEISA-N 1 2 208.265 0.515 20 30 BCEDLO C=C(CC)Cn1cc([C@@H]2COCC[NH2+]2)nn1 ZINC000656453792 411276416 /nfs/dbraw/zinc/27/64/16/411276416.db2.gz WSGKXCYRCHDVGS-NSHDSACASA-N 1 2 222.292 0.905 20 30 BCEDLO Cc1nc(N2CCC[C@H](CC#N)C2)nc(N)[nH+]1 ZINC000601190857 411284076 /nfs/dbraw/zinc/28/40/76/411284076.db2.gz GHDPVAJRASVFLR-SECBINFHSA-N 1 2 232.291 0.892 20 30 BCEDLO Cc1nc(N)nc(N2CCC[C@H](CC#N)C2)[nH+]1 ZINC000601190857 411284078 /nfs/dbraw/zinc/28/40/78/411284078.db2.gz GHDPVAJRASVFLR-SECBINFHSA-N 1 2 232.291 0.892 20 30 BCEDLO CCC[C@H](C#N)NC(=O)Cn1cc[nH+]c1 ZINC000309013323 411290095 /nfs/dbraw/zinc/29/00/95/411290095.db2.gz PZHBXWFSHDVOPB-SECBINFHSA-N 1 2 206.249 0.692 20 30 BCEDLO C=CCCn1cc(C[N@@H+](CCO)C2CC2)nn1 ZINC000653495119 411390448 /nfs/dbraw/zinc/39/04/48/411390448.db2.gz VOBNZEUJNHSZBP-UHFFFAOYSA-N 1 2 236.319 0.811 20 30 BCEDLO C=CCCn1cc(C[N@H+](CCO)C2CC2)nn1 ZINC000653495119 411390450 /nfs/dbraw/zinc/39/04/50/411390450.db2.gz VOBNZEUJNHSZBP-UHFFFAOYSA-N 1 2 236.319 0.811 20 30 BCEDLO C=CC[NH+](CC=C)[C@@H]1CON(CC)C1=O ZINC000659837761 411470380 /nfs/dbraw/zinc/47/03/80/411470380.db2.gz HMNMFFRWLFXEJA-SNVBAGLBSA-N 1 2 210.277 0.823 20 30 BCEDLO C=CCOCC[NH2+]Cc1nnn(C(C)(C)C)n1 ZINC000657429217 411507381 /nfs/dbraw/zinc/50/73/81/411507381.db2.gz GRZQUSVOFMUXSI-UHFFFAOYSA-N 1 2 239.323 0.720 20 30 BCEDLO C=CCCn1cc(C[NH2+][C@H](C=C)CO)nn1 ZINC000657794798 411599872 /nfs/dbraw/zinc/59/98/72/411599872.db2.gz WRDXHTVSTAHPNS-SNVBAGLBSA-N 1 2 222.292 0.491 20 30 BCEDLO COCC#CC[NH2+]C(C)(C)c1nc(C)cc(=O)[nH]1 ZINC000660752689 411620628 /nfs/dbraw/zinc/62/06/28/411620628.db2.gz YOKLIOKSBFQQIG-UHFFFAOYSA-N 1 2 249.314 0.965 20 30 BCEDLO C=CCC[C@H](O)C[N@@H+](C)Cc1n[nH]c(=O)o1 ZINC000660846534 411657878 /nfs/dbraw/zinc/65/78/78/411657878.db2.gz KTFBQWHKTLQKMJ-QMMMGPOBSA-N 1 2 227.264 0.534 20 30 BCEDLO C=CCC[C@H](O)C[N@H+](C)Cc1n[nH]c(=O)o1 ZINC000660846534 411657883 /nfs/dbraw/zinc/65/78/83/411657883.db2.gz KTFBQWHKTLQKMJ-QMMMGPOBSA-N 1 2 227.264 0.534 20 30 BCEDLO Cc1[nH]c(CNc2n[nH]c(C)c2C#N)[nH+]c1C ZINC000565242727 411761212 /nfs/dbraw/zinc/76/12/12/411761212.db2.gz RLKPVJYGJXGQST-UHFFFAOYSA-N 1 2 230.275 1.542 20 30 BCEDLO C[C@@H](CNc1cc(C#N)ncn1)Cn1cc[nH+]c1 ZINC000581921755 411820642 /nfs/dbraw/zinc/82/06/42/411820642.db2.gz AFADVYUPZUZDJY-JTQLQIEISA-N 1 2 242.286 1.293 20 30 BCEDLO C=CC[N@@H+]1CCN(S(C)(=O)=O)[C@H](C)C1 ZINC000661685337 411835904 /nfs/dbraw/zinc/83/59/04/411835904.db2.gz OEASBBJQAXOTSB-SECBINFHSA-N 1 2 218.322 0.138 20 30 BCEDLO C=CC[N@H+]1CCN(S(C)(=O)=O)[C@H](C)C1 ZINC000661685337 411835905 /nfs/dbraw/zinc/83/59/05/411835905.db2.gz OEASBBJQAXOTSB-SECBINFHSA-N 1 2 218.322 0.138 20 30 BCEDLO CC#CC[N@@H+]1CCc2cnc(N)nc2C1 ZINC000623293502 411851331 /nfs/dbraw/zinc/85/13/31/411851331.db2.gz YSVOPTLILOFWRL-UHFFFAOYSA-N 1 2 202.261 0.440 20 30 BCEDLO CC#CC[N@H+]1CCc2cnc(N)nc2C1 ZINC000623293502 411851334 /nfs/dbraw/zinc/85/13/34/411851334.db2.gz YSVOPTLILOFWRL-UHFFFAOYSA-N 1 2 202.261 0.440 20 30 BCEDLO C=C[C@@H]1OCCC[C@H]1Nc1nc(C)[nH+]c(N)n1 ZINC000631300831 411851551 /nfs/dbraw/zinc/85/15/51/411851551.db2.gz LRDSMCDMVWWSGM-BDAKNGLRSA-N 1 2 235.291 0.908 20 30 BCEDLO C=C[C@@H]1OCCC[C@H]1Nc1nc(N)nc(C)[nH+]1 ZINC000631300831 411851558 /nfs/dbraw/zinc/85/15/58/411851558.db2.gz LRDSMCDMVWWSGM-BDAKNGLRSA-N 1 2 235.291 0.908 20 30 BCEDLO C=C[C@H](CO)[NH2+][C@H](C)c1nc(CC)no1 ZINC000662165492 411997258 /nfs/dbraw/zinc/99/72/58/411997258.db2.gz HBVJSXFTKAPCAJ-HTQZYQBOSA-N 1 2 211.265 0.830 20 30 BCEDLO CC#CCCNC(=O)N(C)Cc1c[nH+]c[nH]1 ZINC000664704826 412013269 /nfs/dbraw/zinc/01/32/69/412013269.db2.gz XUOJCWHJQAHCRU-UHFFFAOYSA-N 1 2 220.276 0.965 20 30 BCEDLO CC#CCCNC(=O)N(C)Cc1c[nH]c[nH+]1 ZINC000664704826 412013271 /nfs/dbraw/zinc/01/32/71/412013271.db2.gz XUOJCWHJQAHCRU-UHFFFAOYSA-N 1 2 220.276 0.965 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1nc([C@H](C)OCC)no1 ZINC000662166065 412014259 /nfs/dbraw/zinc/01/42/59/412014259.db2.gz ZHNRTQDNQNKFRK-DTWKUNHWSA-N 1 2 241.291 0.804 20 30 BCEDLO C#CCCCNc1ncnc2c1C[N@H+](C)CC2 ZINC000377838147 412042996 /nfs/dbraw/zinc/04/29/96/412042996.db2.gz WAIXIGNDSSGMQG-UHFFFAOYSA-N 1 2 230.315 1.290 20 30 BCEDLO C#CCCCNc1ncnc2c1C[N@@H+](C)CC2 ZINC000377838147 412043001 /nfs/dbraw/zinc/04/30/01/412043001.db2.gz WAIXIGNDSSGMQG-UHFFFAOYSA-N 1 2 230.315 1.290 20 30 BCEDLO C=C(C)CNc1nc(N(C)C)nc(C)[nH+]1 ZINC000336771836 412078954 /nfs/dbraw/zinc/07/89/54/412078954.db2.gz XAEMWOVBIZPECA-UHFFFAOYSA-N 1 2 207.281 1.234 20 30 BCEDLO C=C(C)CNc1nc(C)[nH+]c(N(C)C)n1 ZINC000336771836 412078957 /nfs/dbraw/zinc/07/89/57/412078957.db2.gz XAEMWOVBIZPECA-UHFFFAOYSA-N 1 2 207.281 1.234 20 30 BCEDLO C=C[C@@H](CO)Nc1cc[nH+]c(C(C)C)n1 ZINC000336769580 412144046 /nfs/dbraw/zinc/14/40/46/412144046.db2.gz VTVDGSBQBAHMCY-VIFPVBQESA-N 1 2 207.277 1.559 20 30 BCEDLO C=C[C@@H]1OCC[C@H]1Nc1nc(N(C)C)nc(C)[nH+]1 ZINC000562537250 412144967 /nfs/dbraw/zinc/14/49/67/412144967.db2.gz IALDKEOSTWLVDH-ZJUUUORDSA-N 1 2 249.318 1.001 20 30 BCEDLO C=C[C@@H]1OCC[C@H]1Nc1nc(C)[nH+]c(N(C)C)n1 ZINC000562537250 412144969 /nfs/dbraw/zinc/14/49/69/412144969.db2.gz IALDKEOSTWLVDH-ZJUUUORDSA-N 1 2 249.318 1.001 20 30 BCEDLO N#Cc1ccc(NCCCn2cc[nH+]c2)nc1N ZINC000566479789 412269626 /nfs/dbraw/zinc/26/96/26/412269626.db2.gz YXHYOGWKXXIYMY-UHFFFAOYSA-N 1 2 242.286 1.234 20 30 BCEDLO C[N@@H+]1CCCC[C@H]1C(=O)Nc1n[nH]cc1C#N ZINC000601640526 412251214 /nfs/dbraw/zinc/25/12/14/412251214.db2.gz ZDYWKTGHAFULHG-VIFPVBQESA-N 1 2 233.275 0.704 20 30 BCEDLO C[N@H+]1CCCC[C@H]1C(=O)Nc1n[nH]cc1C#N ZINC000601640526 412251216 /nfs/dbraw/zinc/25/12/16/412251216.db2.gz ZDYWKTGHAFULHG-VIFPVBQESA-N 1 2 233.275 0.704 20 30 BCEDLO C=C[C@](C)(O)C(=O)N(C)Cc1[nH+]ccn1C ZINC000665473467 412332266 /nfs/dbraw/zinc/33/22/66/412332266.db2.gz DIZUMTQCZPRZCU-NSHDSACASA-N 1 2 223.276 0.316 20 30 BCEDLO Cc1cc(C#N)cc(NC[C@H]2COCC[N@H+]2C)n1 ZINC000599161349 412302321 /nfs/dbraw/zinc/30/23/21/412302321.db2.gz PGZOUDHLYDCREP-LBPRGKRZSA-N 1 2 246.314 1.004 20 30 BCEDLO Cc1cc(C#N)cc(NC[C@H]2COCC[N@@H+]2C)n1 ZINC000599161349 412302322 /nfs/dbraw/zinc/30/23/22/412302322.db2.gz PGZOUDHLYDCREP-LBPRGKRZSA-N 1 2 246.314 1.004 20 30 BCEDLO CN(C(=O)C[NH+]1CCC(F)(C#N)CC1)C1CC1 ZINC000352479075 172308796 /nfs/dbraw/zinc/30/87/96/172308796.db2.gz AHUQIFPRZWQJLU-UHFFFAOYSA-N 1 2 239.294 0.935 20 30 BCEDLO C[NH+]1CCN(C(=O)c2cc(C#N)ccn2)CC1 ZINC000258974991 173071896 /nfs/dbraw/zinc/07/18/96/173071896.db2.gz NZLCCJQTJLKWRI-UHFFFAOYSA-N 1 2 230.271 0.341 20 30 BCEDLO CN1CC[N@H+](C)[C@@H](CNc2ccc(C#N)cn2)C1 ZINC000225348658 173075643 /nfs/dbraw/zinc/07/56/43/173075643.db2.gz HTNZBOKGJLPFGM-LBPRGKRZSA-N 1 2 245.330 0.611 20 30 BCEDLO CN1CC[N@@H+](C)[C@@H](CNc2ccc(C#N)cn2)C1 ZINC000225348658 173075646 /nfs/dbraw/zinc/07/56/46/173075646.db2.gz HTNZBOKGJLPFGM-LBPRGKRZSA-N 1 2 245.330 0.611 20 30 BCEDLO CN1CCO[C@@H]2C[N@H+](Cc3ccc(C#N)o3)C[C@H]21 ZINC000331572301 173105390 /nfs/dbraw/zinc/10/53/90/173105390.db2.gz WEODVXIUYFXQOM-CHWSQXEVSA-N 1 2 247.298 0.666 20 30 BCEDLO CN1CCO[C@@H]2C[N@@H+](Cc3ccc(C#N)o3)C[C@H]21 ZINC000331572301 173105393 /nfs/dbraw/zinc/10/53/93/173105393.db2.gz WEODVXIUYFXQOM-CHWSQXEVSA-N 1 2 247.298 0.666 20 30 BCEDLO C[N@@H+]1CCO[C@@H]2CN(Cc3ccc(C#N)o3)C[C@H]21 ZINC000331572301 173105395 /nfs/dbraw/zinc/10/53/95/173105395.db2.gz WEODVXIUYFXQOM-CHWSQXEVSA-N 1 2 247.298 0.666 20 30 BCEDLO C[N@H+]1CCO[C@@H]2CN(Cc3ccc(C#N)o3)C[C@H]21 ZINC000331572301 173105397 /nfs/dbraw/zinc/10/53/97/173105397.db2.gz WEODVXIUYFXQOM-CHWSQXEVSA-N 1 2 247.298 0.666 20 30 BCEDLO C[N@@H+]1CCO[C@H](CNC(=O)c2ccc(C#N)o2)C1 ZINC000336796271 173107194 /nfs/dbraw/zinc/10/71/94/173107194.db2.gz RAQOFFOQLRNUKB-SNVBAGLBSA-N 1 2 249.270 0.212 20 30 BCEDLO C[N@H+]1CCO[C@H](CNC(=O)c2ccc(C#N)o2)C1 ZINC000336796271 173107197 /nfs/dbraw/zinc/10/71/97/173107197.db2.gz RAQOFFOQLRNUKB-SNVBAGLBSA-N 1 2 249.270 0.212 20 30 BCEDLO CNC(=O)C1C[NH+](Cc2ccc(C#N)cc2F)C1 ZINC000274539277 173228038 /nfs/dbraw/zinc/22/80/38/173228038.db2.gz TYHIFTLFEXFFRY-UHFFFAOYSA-N 1 2 247.273 0.875 20 30 BCEDLO CNC(=O)[C@H](C)[NH2+]Cc1nc(C#N)cs1 ZINC000308963497 173302750 /nfs/dbraw/zinc/30/27/50/173302750.db2.gz SZPLYUHPTCJVTI-LURJTMIESA-N 1 2 224.289 0.239 20 30 BCEDLO C[C@H]1CC(=O)NCC[N@@H+]1Cc1ccc(C#N)o1 ZINC000377887655 177062915 /nfs/dbraw/zinc/06/29/15/177062915.db2.gz GLQHAHTZELXRFP-VIFPVBQESA-N 1 2 233.271 0.862 20 30 BCEDLO C[C@H]1CC(=O)NCC[N@H+]1Cc1ccc(C#N)o1 ZINC000377887655 177062916 /nfs/dbraw/zinc/06/29/16/177062916.db2.gz GLQHAHTZELXRFP-VIFPVBQESA-N 1 2 233.271 0.862 20 30 BCEDLO C[C@H]1C[N@H+](CCn2ccnc2C#N)CCO1 ZINC000191568822 177255374 /nfs/dbraw/zinc/25/53/74/177255374.db2.gz XIGWVJQUXVKVFJ-JTQLQIEISA-N 1 2 220.276 0.475 20 30 BCEDLO C[C@H]1C[N@@H+](CCn2ccnc2C#N)CCO1 ZINC000191568822 177255375 /nfs/dbraw/zinc/25/53/75/177255375.db2.gz XIGWVJQUXVKVFJ-JTQLQIEISA-N 1 2 220.276 0.475 20 30 BCEDLO C[C@H]1C[N@H+](Cc2ccc(C#N)cc2)CC(=O)N1 ZINC000294976360 177262569 /nfs/dbraw/zinc/26/25/69/177262569.db2.gz JKVKKPLJSVKNAG-JTQLQIEISA-N 1 2 229.283 0.879 20 30 BCEDLO C[C@H]1C[N@@H+](Cc2ccc(C#N)cc2)CC(=O)N1 ZINC000294976360 177262570 /nfs/dbraw/zinc/26/25/70/177262570.db2.gz JKVKKPLJSVKNAG-JTQLQIEISA-N 1 2 229.283 0.879 20 30 BCEDLO C[C@H]1CO[C@H](CO)C[N@@H+]1Cc1cc(C#N)n(C)c1 ZINC000361556947 177301641 /nfs/dbraw/zinc/30/16/41/177301641.db2.gz MVVIUBGMBLMTSV-GWCFXTLKSA-N 1 2 249.314 0.478 20 30 BCEDLO C[C@H]1CO[C@H](CO)C[N@H+]1Cc1cc(C#N)n(C)c1 ZINC000361556947 177301642 /nfs/dbraw/zinc/30/16/42/177301642.db2.gz MVVIUBGMBLMTSV-GWCFXTLKSA-N 1 2 249.314 0.478 20 30 BCEDLO N#CC1(NC(=O)C=Cc2c[nH]c[nH+]2)CC1 ZINC000492768280 226049664 /nfs/dbraw/zinc/04/96/64/226049664.db2.gz OVDPMGYQOIXRIF-UPHRSURJSA-N 1 2 202.217 0.595 20 30 BCEDLO C[C@H]1CC(NC(=O)C=Cc2c[nH]c[nH+]2)=NO1 ZINC000492813959 226059153 /nfs/dbraw/zinc/05/91/53/226059153.db2.gz RIPVNMFRTIFBMI-XDVGHUOJSA-N 1 2 220.232 0.661 20 30 BCEDLO N#CCCCNC(=O)C=Cc1c[nH]c[nH+]1 ZINC000492870243 226071946 /nfs/dbraw/zinc/07/19/46/226071946.db2.gz VQMWWAMHNCAART-ARJAWSKDSA-N 1 2 204.233 0.843 20 30 BCEDLO N#C[C@@H]1CSCCN1C(=O)/C=C/c1[nH]cc[nH+]1 ZINC000493436226 226216737 /nfs/dbraw/zinc/21/67/37/226216737.db2.gz STTDTUORUPDAGL-GPYPMJJRSA-N 1 2 248.311 0.890 20 30 BCEDLO COC[C@@](C)(C#N)NC(=O)/C=C/c1[nH]cc[nH+]1 ZINC000493530230 226240086 /nfs/dbraw/zinc/24/00/86/226240086.db2.gz RUMBAAVBDLHEFJ-PGLGOXFNSA-N 1 2 234.259 0.468 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)/C=C/C1CC1 ZINC000493550150 226242574 /nfs/dbraw/zinc/24/25/74/226242574.db2.gz HSAVXOXPMCOJJJ-SYTKJHMZSA-N 1 2 221.304 0.913 20 30 BCEDLO C=C[C@H](C)NC(=O)c1ccc(-n2cc[nH+]c2)nn1 ZINC000674954787 487660975 /nfs/dbraw/zinc/66/09/75/487660975.db2.gz AZKRJZLEENUTLD-VIFPVBQESA-N 1 2 243.270 0.967 20 30 BCEDLO C#CC[N@H+](Cc1ccccc1)[C@H](C)C(N)=O ZINC000298384739 487675815 /nfs/dbraw/zinc/67/58/15/487675815.db2.gz DLISQAQYMDFKEZ-LLVKDONJSA-N 1 2 216.284 0.996 20 30 BCEDLO C#CC[N@@H+](Cc1ccccc1)[C@H](C)C(N)=O ZINC000298384739 487675818 /nfs/dbraw/zinc/67/58/18/487675818.db2.gz DLISQAQYMDFKEZ-LLVKDONJSA-N 1 2 216.284 0.996 20 30 BCEDLO CCC#C[C@@H](C)[N@@H+]1CC[C@H](S(C)(=O)=O)C1 ZINC000669697740 487692455 /nfs/dbraw/zinc/69/24/55/487692455.db2.gz QVXAJQLSMXSWSF-MNOVXSKESA-N 1 2 229.345 0.907 20 30 BCEDLO CCC#C[C@@H](C)[N@H+]1CC[C@H](S(C)(=O)=O)C1 ZINC000669697740 487692459 /nfs/dbraw/zinc/69/24/59/487692459.db2.gz QVXAJQLSMXSWSF-MNOVXSKESA-N 1 2 229.345 0.907 20 30 BCEDLO C=C(C)[C@H](CO)[N@H+]1CC(=O)N(C)[C@@H](C)C1 ZINC000669700437 487696618 /nfs/dbraw/zinc/69/66/18/487696618.db2.gz HFWQWGVHWNUTBE-UWVGGRQHSA-N 1 2 212.293 0.086 20 30 BCEDLO C=C(C)[C@H](CO)[N@@H+]1CC(=O)N(C)[C@@H](C)C1 ZINC000669700437 487696622 /nfs/dbraw/zinc/69/66/22/487696622.db2.gz HFWQWGVHWNUTBE-UWVGGRQHSA-N 1 2 212.293 0.086 20 30 BCEDLO Cc1cc(NCc2ncn(C)n2)c(C#N)c[nH+]1 ZINC000399496077 262814616 /nfs/dbraw/zinc/81/46/16/262814616.db2.gz JJNBIQNQCPKBKG-UHFFFAOYSA-N 1 2 228.259 0.424 20 30 BCEDLO Cc1cc(NC[C@@H]2CNC(=O)C2)c(C#N)c[nH+]1 ZINC000399411518 267299603 /nfs/dbraw/zinc/29/96/03/267299603.db2.gz DRYWHYODCNXIOW-SECBINFHSA-N 1 2 230.271 0.232 20 30 BCEDLO N#Cc1cc(N2CCn3c[nH+]cc3C2)ncn1 ZINC000514763754 268186014 /nfs/dbraw/zinc/18/60/14/268186014.db2.gz PDTAQAXCSGZOFO-UHFFFAOYSA-N 1 2 226.243 0.565 20 30 BCEDLO N#Cc1nccnc1N1CC(n2cc[nH+]c2)C1 ZINC000531579406 268326466 /nfs/dbraw/zinc/32/64/66/268326466.db2.gz RJWWEBIHAGUAMX-UHFFFAOYSA-N 1 2 226.243 0.606 20 30 BCEDLO C=C[C@@](C)(O)C(=O)N(C)Cc1[nH]cc[nH+]1 ZINC000668449076 487771148 /nfs/dbraw/zinc/77/11/48/487771148.db2.gz ZZEFDVCMGJRYJU-SNVBAGLBSA-N 1 2 209.249 0.305 20 30 BCEDLO Cc1[nH]c[nH+]c1C=NNC(=S)N(C)C ZINC000755708722 585304486 /nfs/dbraw/zinc/30/44/86/585304486.db2.gz IHLZKLHXRLFNTG-UHFFFAOYSA-N 1 2 211.294 0.488 20 30 BCEDLO CCn1nnc(C)c1C[N@@H+]1CC[C@](O)(CC#N)C1 ZINC000592153214 487807356 /nfs/dbraw/zinc/80/73/56/487807356.db2.gz KRZRZFODMDSWQH-GFCCVEGCSA-N 1 2 249.318 0.457 20 30 BCEDLO CCn1nnc(C)c1C[N@H+]1CC[C@](O)(CC#N)C1 ZINC000592153214 487807361 /nfs/dbraw/zinc/80/73/61/487807361.db2.gz KRZRZFODMDSWQH-GFCCVEGCSA-N 1 2 249.318 0.457 20 30 BCEDLO C[C@@H](C#N)OCC[N@H+]1CCOCC12CC2 ZINC000801981582 586285380 /nfs/dbraw/zinc/28/53/80/586285380.db2.gz YFNHATIJGWAQLL-JTQLQIEISA-N 1 2 210.277 0.780 20 30 BCEDLO C=C[C@H](O)C(=O)N1CCC[C@H](c2[nH]cc[nH+]2)C1 ZINC000668088586 487833901 /nfs/dbraw/zinc/83/39/01/487833901.db2.gz BHJHCAUEPWUWBS-UWVGGRQHSA-N 1 2 235.287 0.663 20 30 BCEDLO C=C[C@@](C)(O)C(=O)NC[C@H](C)Cn1cc[nH+]c1 ZINC000669017194 487878338 /nfs/dbraw/zinc/87/83/38/487878338.db2.gz AKUMUANDTKQPQE-CMPLNLGQSA-N 1 2 237.303 0.572 20 30 BCEDLO C#CC[NH+]1CCN(c2nccs2)CC1 ZINC000041636686 322836245 /nfs/dbraw/zinc/83/62/45/322836245.db2.gz ZSUKBLADNFADGF-UHFFFAOYSA-N 1 2 207.302 0.898 20 30 BCEDLO C[N@H+](CCC#N)C[C@@H](O)COC[C@@H]1CCCO1 ZINC000098072129 323003633 /nfs/dbraw/zinc/00/36/33/323003633.db2.gz WCNDKYTUTWBLKF-NEPJUHHUSA-N 1 2 242.319 0.388 20 30 BCEDLO C[N@@H+](CCC#N)C[C@@H](O)COC[C@@H]1CCCO1 ZINC000098072129 323003634 /nfs/dbraw/zinc/00/36/34/323003634.db2.gz WCNDKYTUTWBLKF-NEPJUHHUSA-N 1 2 242.319 0.388 20 30 BCEDLO C[C@H](C(=O)NCC#N)[NH+]1CCSCC1 ZINC000131636455 323013264 /nfs/dbraw/zinc/01/32/64/323013264.db2.gz MDNDCXGLISPKEJ-MRVPVSSYSA-N 1 2 213.306 0.063 20 30 BCEDLO C[C@@H](C#N)CNC(=O)N[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000562264840 323014159 /nfs/dbraw/zinc/01/41/59/323014159.db2.gz NKIXQDLBSGWVSP-DTWKUNHWSA-N 1 2 247.302 0.726 20 30 BCEDLO C[C@@H](C#N)CNC(=O)N[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000562264840 323014160 /nfs/dbraw/zinc/01/41/60/323014160.db2.gz NKIXQDLBSGWVSP-DTWKUNHWSA-N 1 2 247.302 0.726 20 30 BCEDLO CCN(CC#N)C(=O)[C@@H](C)Cc1c[nH+]c[nH]1 ZINC000564736165 323014172 /nfs/dbraw/zinc/01/41/72/323014172.db2.gz JEJFPDYPKKMRQJ-VIFPVBQESA-N 1 2 220.276 0.960 20 30 BCEDLO CCN(CC#N)C(=O)[C@@H](C)Cc1c[nH]c[nH+]1 ZINC000564736165 323014173 /nfs/dbraw/zinc/01/41/73/323014173.db2.gz JEJFPDYPKKMRQJ-VIFPVBQESA-N 1 2 220.276 0.960 20 30 BCEDLO CCO[C@@H](CC)C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000569853988 323042875 /nfs/dbraw/zinc/04/28/75/323042875.db2.gz ZSEFDQPNDUBMLT-JQWIXIFHSA-N 1 2 241.335 0.762 20 30 BCEDLO C=CCN(C)C(=O)[C@H]([NH3+])c1cscn1 ZINC000562979612 323077798 /nfs/dbraw/zinc/07/77/98/323077798.db2.gz JELKCVFSNXVXIV-MRVPVSSYSA-N 1 2 211.290 0.787 20 30 BCEDLO C[C@@H](C(=O)N[C@](C)(C#N)C[NH+](C)C)n1cccn1 ZINC000563219990 323104595 /nfs/dbraw/zinc/10/45/95/323104595.db2.gz CZLLXWFRJNPEMR-CMPLNLGQSA-N 1 2 249.318 0.404 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@H+](CC)Cc1cnn(C)c1 ZINC000161117384 323147500 /nfs/dbraw/zinc/14/75/00/323147500.db2.gz TZBLITUFWGBVQC-LLVKDONJSA-N 1 2 248.330 0.380 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@@H+](CC)Cc1cnn(C)c1 ZINC000161117384 323147501 /nfs/dbraw/zinc/14/75/01/323147501.db2.gz TZBLITUFWGBVQC-LLVKDONJSA-N 1 2 248.330 0.380 20 30 BCEDLO C[C@@H](CC(=O)N(CC#N)CC#N)n1cc[nH+]c1 ZINC000563719349 323175529 /nfs/dbraw/zinc/17/55/29/323175529.db2.gz ZATWSQONSBSNPF-JTQLQIEISA-N 1 2 231.259 0.710 20 30 BCEDLO C=C(C)[C@H](CO)[NH+]1CCN([C@@H](CC)CO)CC1 ZINC000677047479 487958133 /nfs/dbraw/zinc/95/81/33/487958133.db2.gz BVODOGFUEFFWRN-STQMWFEESA-N 1 2 242.363 0.312 20 30 BCEDLO C#CC[NH+](CC#C)CC(=O)N1CCCC[C@@H]1C ZINC000076185199 487958542 /nfs/dbraw/zinc/95/85/42/487958542.db2.gz NEHZLGKAKQIGCW-ZDUSSCGKSA-N 1 2 232.327 0.956 20 30 BCEDLO Cc1cncc(C(=O)N[C@@](C)(C#N)C[NH+](C)C)c1 ZINC000572164813 323556127 /nfs/dbraw/zinc/55/61/27/323556127.db2.gz AQQOAAVOIFVNRT-ZDUSSCGKSA-N 1 2 246.314 0.964 20 30 BCEDLO CC[C@@H](CC#N)NC(=O)Cc1c[nH+]cn1C ZINC000572195175 323562561 /nfs/dbraw/zinc/56/25/61/323562561.db2.gz UEHIBGJVKQHUSB-VIFPVBQESA-N 1 2 220.276 0.771 20 30 BCEDLO CCC#C[C@@H](C)[NH+]1CCN(C(=O)COC)CC1 ZINC000677048292 487958968 /nfs/dbraw/zinc/95/89/68/487958968.db2.gz UQOAQTVCEDUXQN-GFCCVEGCSA-N 1 2 238.331 0.579 20 30 BCEDLO C=CC[N@@H+](C)[C@H](C)c1nc(N)nc(N(C)C)n1 ZINC000121215268 324005916 /nfs/dbraw/zinc/00/59/16/324005916.db2.gz WVMCXIWGMBODNV-MRVPVSSYSA-N 1 2 236.323 0.699 20 30 BCEDLO C=CC[N@H+](C)[C@H](C)c1nc(N)nc(N(C)C)n1 ZINC000121215268 324005919 /nfs/dbraw/zinc/00/59/19/324005919.db2.gz WVMCXIWGMBODNV-MRVPVSSYSA-N 1 2 236.323 0.699 20 30 BCEDLO C=CC[N@@H+](C)CC(=O)N[C@H](C(C)=O)C(C)C ZINC000121547232 324015658 /nfs/dbraw/zinc/01/56/58/324015658.db2.gz JVFVCGVEQHSCDH-LBPRGKRZSA-N 1 2 226.320 0.834 20 30 BCEDLO C=CC[N@H+](C)CC(=O)N[C@H](C(C)=O)C(C)C ZINC000121547232 324015659 /nfs/dbraw/zinc/01/56/59/324015659.db2.gz JVFVCGVEQHSCDH-LBPRGKRZSA-N 1 2 226.320 0.834 20 30 BCEDLO CC1CC(C#N)(C(=O)N2CC[NH+](C)CC2)C1 ZINC000122300968 324039921 /nfs/dbraw/zinc/03/99/21/324039921.db2.gz UFAJUPZZPCOIKV-UHFFFAOYSA-N 1 2 221.304 0.700 20 30 BCEDLO C#CC[NH+]1CCN(c2cc(OC)ncn2)CC1 ZINC000122702146 324054675 /nfs/dbraw/zinc/05/46/75/324054675.db2.gz LEOIFZBOKUBLRG-UHFFFAOYSA-N 1 2 232.287 0.240 20 30 BCEDLO C#CCNC(=O)NCc1ccc[nH+]c1N(C)C ZINC000061331655 324065541 /nfs/dbraw/zinc/06/55/41/324065541.db2.gz SGLUQZJPFXTNEQ-UHFFFAOYSA-N 1 2 232.287 0.580 20 30 BCEDLO C[C@@H](C#N)CNC(=O)N[C@@H](C)Cn1cc[nH+]c1 ZINC000541947346 325000438 /nfs/dbraw/zinc/00/04/38/325000438.db2.gz CSIQLXYIJLUNAG-UWVGGRQHSA-N 1 2 235.291 0.730 20 30 BCEDLO N#CCC[C@H](C#N)C[N@@H+]1CCN2CCOC[C@@H]2C1 ZINC000544523979 325145713 /nfs/dbraw/zinc/14/57/13/325145713.db2.gz AZACZSWSNRMYGV-OLZOCXBDSA-N 1 2 248.330 0.446 20 30 BCEDLO N#CCC[C@H](C#N)C[N@H+]1CCN2CCOC[C@@H]2C1 ZINC000544523979 325145715 /nfs/dbraw/zinc/14/57/15/325145715.db2.gz AZACZSWSNRMYGV-OLZOCXBDSA-N 1 2 248.330 0.446 20 30 BCEDLO C=C[C@H](C)NC(=O)C(=O)Nc1c[nH+]ccc1OC ZINC000133753581 325316045 /nfs/dbraw/zinc/31/60/45/325316045.db2.gz QRIIKODBGBRPKM-QMMMGPOBSA-N 1 2 249.270 0.719 20 30 BCEDLO C#CC[NH+](CC#C)CC(=O)N[C@H](C)C(C)C ZINC000076185377 325335307 /nfs/dbraw/zinc/33/53/07/325335307.db2.gz BKCPNMXSSNRHKB-GFCCVEGCSA-N 1 2 220.316 0.716 20 30 BCEDLO N#CCC[NH2+]Cc1cccc(N2CCOCC2)n1 ZINC000566734207 326078010 /nfs/dbraw/zinc/07/80/10/326078010.db2.gz YBBXPBGOYIIJAW-UHFFFAOYSA-N 1 2 246.314 0.921 20 30 BCEDLO N#CCCCNC(=O)[C@@H]1CCc2c[nH+]cn2C1 ZINC000566975986 326099018 /nfs/dbraw/zinc/09/90/18/326099018.db2.gz LWZVFXGRSAYXFR-SNVBAGLBSA-N 1 2 232.287 0.865 20 30 BCEDLO CC(C)(C#N)CC[NH+]1CCN(C(=O)CC#N)CC1 ZINC000567483987 326201978 /nfs/dbraw/zinc/20/19/78/326201978.db2.gz FSZYMDMDRRCDKY-UHFFFAOYSA-N 1 2 248.330 0.984 20 30 BCEDLO CC(C)(CC#N)CNC(=O)Cn1cc[nH+]c1 ZINC000316171305 326347595 /nfs/dbraw/zinc/34/75/95/326347595.db2.gz RZNKSEHFBUNKKH-UHFFFAOYSA-N 1 2 220.276 0.939 20 30 BCEDLO COCC#CC[N@H+](CC(N)=O)Cc1ccccc1 ZINC000677132953 487979467 /nfs/dbraw/zinc/97/94/67/487979467.db2.gz APJFDJZZDOTVIJ-UHFFFAOYSA-N 1 2 246.310 0.624 20 30 BCEDLO COCC#CC[N@@H+](CC(N)=O)Cc1ccccc1 ZINC000677132953 487979470 /nfs/dbraw/zinc/97/94/70/487979470.db2.gz APJFDJZZDOTVIJ-UHFFFAOYSA-N 1 2 246.310 0.624 20 30 BCEDLO C=C[C@@H](O)C(=O)N1CCC(c2[nH]cc[nH+]2)CC1 ZINC000667652261 488074650 /nfs/dbraw/zinc/07/46/50/488074650.db2.gz XMOJMMVJRMWVLG-SNVBAGLBSA-N 1 2 235.287 0.663 20 30 BCEDLO C=C[C@](C)(O)C(=O)Nc1c[nH+]ccc1OC ZINC000667680074 488084864 /nfs/dbraw/zinc/08/48/64/488084864.db2.gz WSNSHDMVJFWCHL-NSHDSACASA-N 1 2 222.244 0.966 20 30 BCEDLO N#Cc1ccc(C(=O)NCc2c[nH+]c[nH]2)cc1O ZINC000442642254 488126595 /nfs/dbraw/zinc/12/65/95/488126595.db2.gz BPTRJDRAKIZFNP-UHFFFAOYSA-N 1 2 242.238 0.917 20 30 BCEDLO COCC#CC[N@H+](C)C[C@@H]1CCS(=O)(=O)C1 ZINC000677818159 488133374 /nfs/dbraw/zinc/13/33/74/488133374.db2.gz VVRPFPLXYOUYPZ-NSHDSACASA-N 1 2 245.344 0.003 20 30 BCEDLO COCC#CC[N@@H+](C)C[C@@H]1CCS(=O)(=O)C1 ZINC000677818159 488133378 /nfs/dbraw/zinc/13/33/78/488133378.db2.gz VVRPFPLXYOUYPZ-NSHDSACASA-N 1 2 245.344 0.003 20 30 BCEDLO COCC#CC[N@@H+]1CCOC[C@@H]1[C@@H]1CCCO1 ZINC000671718086 487705460 /nfs/dbraw/zinc/70/54/60/487705460.db2.gz DNGRYMOJJBALMM-OLZOCXBDSA-N 1 2 239.315 0.516 20 30 BCEDLO COCC#CC[N@H+]1CCOC[C@@H]1[C@@H]1CCCO1 ZINC000671718086 487705467 /nfs/dbraw/zinc/70/54/67/487705467.db2.gz DNGRYMOJJBALMM-OLZOCXBDSA-N 1 2 239.315 0.516 20 30 BCEDLO COCC#CC[N@@H+]1CCOC[C@H]1[C@H]1CCCO1 ZINC000671718087 487705490 /nfs/dbraw/zinc/70/54/90/487705490.db2.gz DNGRYMOJJBALMM-QWHCGFSZSA-N 1 2 239.315 0.516 20 30 BCEDLO COCC#CC[N@H+]1CCOC[C@H]1[C@H]1CCCO1 ZINC000671718087 487705496 /nfs/dbraw/zinc/70/54/96/487705496.db2.gz DNGRYMOJJBALMM-QWHCGFSZSA-N 1 2 239.315 0.516 20 30 BCEDLO COCC#CC[NH+]1CCN(c2cnn(C)c2)CC1 ZINC000677820114 488135844 /nfs/dbraw/zinc/13/58/44/488135844.db2.gz GOBDSHWRGIMCLT-UHFFFAOYSA-N 1 2 248.330 0.192 20 30 BCEDLO C=CCCC(=O)NC[C@@H]1CN2CC[N@@H+]1CCC2 ZINC000670406916 488147777 /nfs/dbraw/zinc/14/77/77/488147777.db2.gz GNUZFRIOVJCNEN-GFCCVEGCSA-N 1 2 237.347 0.459 20 30 BCEDLO C=CCCC(=O)NC[C@@H]1CN2CC[N@H+]1CCC2 ZINC000670406916 488147780 /nfs/dbraw/zinc/14/77/80/488147780.db2.gz GNUZFRIOVJCNEN-GFCCVEGCSA-N 1 2 237.347 0.459 20 30 BCEDLO C=CCOCCNC(=O)Cc1c[nH+]cn1C ZINC000673059668 488273069 /nfs/dbraw/zinc/27/30/69/488273069.db2.gz RJGMXJLONLCIOO-UHFFFAOYSA-N 1 2 223.276 0.281 20 30 BCEDLO C=C(C)[C@@H](CO)[N@H+](CC)Cc1cn(C)nn1 ZINC000679833945 488367467 /nfs/dbraw/zinc/36/74/67/488367467.db2.gz MNPIFJYXVNOBNA-LLVKDONJSA-N 1 2 224.308 0.574 20 30 BCEDLO C=C(C)[C@@H](CO)[N@@H+](CC)Cc1cn(C)nn1 ZINC000679833945 488367468 /nfs/dbraw/zinc/36/74/68/488367468.db2.gz MNPIFJYXVNOBNA-LLVKDONJSA-N 1 2 224.308 0.574 20 30 BCEDLO C=CCOCCNc1nc2c(cnn2C)c(N)[nH+]1 ZINC000683460135 491086390 /nfs/dbraw/zinc/08/63/90/491086390.db2.gz QACLLWSDOQZOKP-UHFFFAOYSA-N 1 2 248.290 0.560 20 30 BCEDLO C=CCCOCC(=O)N[C@H](C)Cn1cc[nH+]c1 ZINC000147371330 491109997 /nfs/dbraw/zinc/10/99/97/491109997.db2.gz CMAHFPAUBMGGQW-LLVKDONJSA-N 1 2 237.303 0.981 20 30 BCEDLO CC#CCCNC(=O)[C@@H]1CCn2c[nH+]cc2C1 ZINC000354106587 534702698 /nfs/dbraw/zinc/70/26/98/534702698.db2.gz FKFVRUQXLCKWRO-LLVKDONJSA-N 1 2 231.299 0.975 20 30 BCEDLO CC#CCN(C)C(=O)N[C@H](C)Cn1cc[nH+]c1 ZINC000297218441 534706479 /nfs/dbraw/zinc/70/64/79/534706479.db2.gz XLKBKUPNDKYHGY-LLVKDONJSA-N 1 2 234.303 0.936 20 30 BCEDLO C=CCN(CC=C)C(=O)[C@@H]1COCC[N@H+]1CC ZINC000377310500 534824604 /nfs/dbraw/zinc/82/46/04/534824604.db2.gz VZYCXALLUXPKOQ-LBPRGKRZSA-N 1 2 238.331 0.908 20 30 BCEDLO C=CCN(CC=C)C(=O)[C@@H]1COCC[N@@H+]1CC ZINC000377310500 534824608 /nfs/dbraw/zinc/82/46/08/534824608.db2.gz VZYCXALLUXPKOQ-LBPRGKRZSA-N 1 2 238.331 0.908 20 30 BCEDLO C=CCOC[C@H]([NH2+]C1CCOCC1)C(=O)OC ZINC000361110865 534880765 /nfs/dbraw/zinc/88/07/65/534880765.db2.gz RHSXXSJUXOCDCY-NSHDSACASA-N 1 2 243.303 0.499 20 30 BCEDLO CC#CC[N@@H+]1CCN2C(=O)OCC[C@@H]2C1 ZINC000494087879 526365193 /nfs/dbraw/zinc/36/51/93/526365193.db2.gz WTADVPYAGXWLKP-SNVBAGLBSA-N 1 2 208.261 0.536 20 30 BCEDLO CC#CC[N@H+]1CCN2C(=O)OCC[C@@H]2C1 ZINC000494087879 526365197 /nfs/dbraw/zinc/36/51/97/526365197.db2.gz WTADVPYAGXWLKP-SNVBAGLBSA-N 1 2 208.261 0.536 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CC(C)(C)OC[C@@H]1C ZINC000488214177 526527388 /nfs/dbraw/zinc/52/73/88/526527388.db2.gz DGSCJVJOGXMYLS-JTQLQIEISA-N 1 2 226.320 0.788 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CC(C)(C)OC[C@@H]1C ZINC000488214177 526527390 /nfs/dbraw/zinc/52/73/90/526527390.db2.gz DGSCJVJOGXMYLS-JTQLQIEISA-N 1 2 226.320 0.788 20 30 BCEDLO C#CCN(CC#N)C(=O)C=Cc1c[nH]c[nH+]1 ZINC000491155997 526868581 /nfs/dbraw/zinc/86/85/81/526868581.db2.gz WTKAZEALNAQFLD-ONEGZZNKSA-N 1 2 214.228 0.408 20 30 BCEDLO C=CC[C@H](CO)NC(=O)C=Cc1c[nH]c[nH+]1 ZINC000492816174 527191105 /nfs/dbraw/zinc/19/11/05/527191105.db2.gz ZIGLDKCYYZIZQM-UMCURTJPSA-N 1 2 221.260 0.476 20 30 BCEDLO CCOC(=O)C[NH+]1CCC(C#N)(COC)CC1 ZINC000341979441 535673840 /nfs/dbraw/zinc/67/38/40/535673840.db2.gz OUYVENMHHPGNIG-UHFFFAOYSA-N 1 2 240.303 0.802 20 30 BCEDLO CC[C@@H]1CO[C@@H](C)C[N@@H+]1CC(=O)NCC#N ZINC000408108932 535841841 /nfs/dbraw/zinc/84/18/41/535841841.db2.gz VGTVWGCYMBFMAD-VHSXEESVSA-N 1 2 225.292 0.125 20 30 BCEDLO CC[C@@H]1CO[C@@H](C)C[N@H+]1CC(=O)NCC#N ZINC000408108932 535841848 /nfs/dbraw/zinc/84/18/48/535841848.db2.gz VGTVWGCYMBFMAD-VHSXEESVSA-N 1 2 225.292 0.125 20 30 BCEDLO COC(=O)[C@@H]1[C@@H](O)CCC[N@@H+]1CCCC#N ZINC000189551147 536544089 /nfs/dbraw/zinc/54/40/89/536544089.db2.gz JGTZQEWTRFYYNI-UWVGGRQHSA-N 1 2 226.276 0.288 20 30 BCEDLO COC(=O)[C@@H]1[C@@H](O)CCC[N@H+]1CCCC#N ZINC000189551147 536544094 /nfs/dbraw/zinc/54/40/94/536544094.db2.gz JGTZQEWTRFYYNI-UWVGGRQHSA-N 1 2 226.276 0.288 20 30 BCEDLO CCC#C[C@@H](C)[NH+]1CCN(CCO)CC1 ZINC000677047967 566297005 /nfs/dbraw/zinc/29/70/05/566297005.db2.gz LZPWDCSLTWOPJN-GFCCVEGCSA-N 1 2 210.321 0.398 20 30 BCEDLO C#CC[C@H]1NC(=O)N([C@@H](C)c2[nH+]ccn2C)C1=O ZINC000853089491 588719353 /nfs/dbraw/zinc/71/93/53/588719353.db2.gz UTYUIBRWDUBRSW-DTWKUNHWSA-N 1 2 246.270 0.425 20 30 BCEDLO CCCNC(=S)NN=Cc1c[nH+]c(C)n1C ZINC000853279966 588730474 /nfs/dbraw/zinc/73/04/74/588730474.db2.gz YWALABLWWOXICZ-UHFFFAOYSA-N 1 2 239.348 0.937 20 30 BCEDLO Cc1[nH+]cc(C=NN[C@@H]2CCOC2)n1C ZINC000853340591 588735261 /nfs/dbraw/zinc/73/52/61/588735261.db2.gz CBJPTVHSARGHPU-SECBINFHSA-N 1 2 208.265 0.441 20 30 BCEDLO CC[C@@H](O)CNN=Cc1c[nH+]c(C)n1C ZINC000853347206 588736280 /nfs/dbraw/zinc/73/62/80/588736280.db2.gz SEHSWUWRVDHZNI-SNVBAGLBSA-N 1 2 210.281 0.423 20 30 BCEDLO Cc1[nH+]cc(C=NN2CCC[C@H]2CO)n1C ZINC000853357767 588737750 /nfs/dbraw/zinc/73/77/50/588737750.db2.gz LAIFCWOKPQIRSV-JTQLQIEISA-N 1 2 222.292 0.519 20 30 BCEDLO Cc1nnc(N[NH2+]C2=CC(=O)N3CCC[C@@H]23)n1C ZINC000853431984 588742020 /nfs/dbraw/zinc/74/20/20/588742020.db2.gz LRSXVVLCVFREKG-VIFPVBQESA-N 1 2 248.290 0.286 20 30 BCEDLO Cn1c[nH+]cc1CNc1c(C#N)cnn1C ZINC000853635493 588751031 /nfs/dbraw/zinc/75/10/31/588751031.db2.gz ASNJVGMWYCFENR-UHFFFAOYSA-N 1 2 216.248 0.637 20 30 BCEDLO C#CCOCCO[NH+]=C(N)[C@H](C)OC ZINC000853674015 588754881 /nfs/dbraw/zinc/75/48/81/588754881.db2.gz OTVKXCGVZYZWJH-QMMMGPOBSA-N 1 2 200.238 0.170 20 30 BCEDLO C#CCOCCOC(=O)CCc1ccc(N)[nH+]c1 ZINC000853906681 588768362 /nfs/dbraw/zinc/76/83/62/588768362.db2.gz ODANKCHCJMXLJI-UHFFFAOYSA-N 1 2 248.282 0.789 20 30 BCEDLO C#C[C@H](CC)NC(=O)N(C)Cc1[nH+]ccn1C ZINC000854074116 588773384 /nfs/dbraw/zinc/77/33/84/588773384.db2.gz LRNXXBRTMAGPOU-SNVBAGLBSA-N 1 2 234.303 0.973 20 30 BCEDLO C#C[C@H](CC)NC(=O)N1CCn2c[nH+]cc2C1 ZINC000854077757 588773721 /nfs/dbraw/zinc/77/37/21/588773721.db2.gz AYGMVAPSJJOUDM-SNVBAGLBSA-N 1 2 232.287 0.820 20 30 BCEDLO C=C[C@@H]1OCC[C@H]1CNC(=O)Cc1[nH]cc[nH+]1 ZINC000854981812 588819588 /nfs/dbraw/zinc/81/95/88/588819588.db2.gz BZSLAONFKULNQY-UWVGGRQHSA-N 1 2 235.287 0.660 20 30 BCEDLO N#CC1CC[NH+](CN2CCCC2=O)CC1 ZINC000113243127 588828208 /nfs/dbraw/zinc/82/82/08/588828208.db2.gz SVHSRHIHNZRJSW-UHFFFAOYSA-N 1 2 207.277 0.802 20 30 BCEDLO C#CCSCC(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000890885769 582586453 /nfs/dbraw/zinc/58/64/53/582586453.db2.gz GGFFDBPWMVZJMJ-LLVKDONJSA-N 1 2 239.344 0.313 20 30 BCEDLO C#CCSCC(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000890885773 582586488 /nfs/dbraw/zinc/58/64/88/582586488.db2.gz GGFFDBPWMVZJMJ-NSHDSACASA-N 1 2 239.344 0.313 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)Nc1ccn(CC)n1 ZINC000855558707 588839387 /nfs/dbraw/zinc/83/93/87/588839387.db2.gz WQDNCJCRHDOTLH-NSHDSACASA-N 1 2 246.314 0.939 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1ccn(CC)n1 ZINC000855558707 588839388 /nfs/dbraw/zinc/83/93/88/588839388.db2.gz WQDNCJCRHDOTLH-NSHDSACASA-N 1 2 246.314 0.939 20 30 BCEDLO COC[C@H](C#N)OC(=O)C[C@@H](C)n1cc[nH+]c1 ZINC000845285185 582610933 /nfs/dbraw/zinc/61/09/33/582610933.db2.gz PVPXQVPSMHQSDH-ZJUUUORDSA-N 1 2 237.259 0.916 20 30 BCEDLO C[C@@H](C#N)N(C(=O)Cc1[nH]cc[nH+]1)C1CC1 ZINC000855586284 588840062 /nfs/dbraw/zinc/84/00/62/588840062.db2.gz KTGZRSSMTKGODV-QMMMGPOBSA-N 1 2 218.260 0.855 20 30 BCEDLO C#CCSCC(=O)N[C@H]1CCn2cc[nH+]c21 ZINC000891256624 582642248 /nfs/dbraw/zinc/64/22/48/582642248.db2.gz INENQMRLQMYXHW-VIFPVBQESA-N 1 2 235.312 0.811 20 30 BCEDLO C#CCONC(=O)[C@@H](C)Cc1c[nH+]c[nH]1 ZINC000855607355 588841918 /nfs/dbraw/zinc/84/19/18/588841918.db2.gz YUMIASKKGNUXIL-QMMMGPOBSA-N 1 2 207.233 0.269 20 30 BCEDLO C#CCONC(=O)[C@@H](C)Cc1c[nH]c[nH+]1 ZINC000855607355 588841919 /nfs/dbraw/zinc/84/19/19/588841919.db2.gz YUMIASKKGNUXIL-QMMMGPOBSA-N 1 2 207.233 0.269 20 30 BCEDLO Cc1cc(N)nc(N(C)C[C@H](C)C#N)[nH+]1 ZINC000891824036 582726803 /nfs/dbraw/zinc/72/68/03/582726803.db2.gz LEFZRQJYHCUTTK-SSDOTTSWSA-N 1 2 205.265 0.963 20 30 BCEDLO N#C[C@@H]1CN(Cc2[nH+]ccn2C2CC2)CCO1 ZINC000891948183 582742870 /nfs/dbraw/zinc/74/28/70/582742870.db2.gz GGZVUXDJVCCEKL-LLVKDONJSA-N 1 2 232.287 0.942 20 30 BCEDLO N#C[C@H]1CN(Cc2[nH+]ccn2C2CC2)CCO1 ZINC000891948184 582743011 /nfs/dbraw/zinc/74/30/11/582743011.db2.gz GGZVUXDJVCCEKL-NSHDSACASA-N 1 2 232.287 0.942 20 30 BCEDLO Cn1nncc1C=NNCCCn1cc[nH+]c1 ZINC000848417474 582774132 /nfs/dbraw/zinc/77/41/32/582774132.db2.gz ADDNQSMEYDCNPJ-UHFFFAOYSA-N 1 2 233.279 0.025 20 30 BCEDLO N#CCN(C(=O)CCc1c[nH+]c[nH]1)C1CC1 ZINC000330033754 582959466 /nfs/dbraw/zinc/95/94/66/582959466.db2.gz VVAOKDFZVNGKSC-UHFFFAOYSA-N 1 2 218.260 0.857 20 30 BCEDLO N#CCN(C(=O)CCc1c[nH]c[nH+]1)C1CC1 ZINC000330033754 582959467 /nfs/dbraw/zinc/95/94/67/582959467.db2.gz VVAOKDFZVNGKSC-UHFFFAOYSA-N 1 2 218.260 0.857 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1cnon1)[C@@H]1CCCO1 ZINC000851950042 582983628 /nfs/dbraw/zinc/98/36/28/582983628.db2.gz LODJJCYXUJKDSB-ZJUUUORDSA-N 1 2 207.233 0.340 20 30 BCEDLO C=C[C@H](CO)[NH2+][C@@H](C)c1nc(N)nc(Cl)n1 ZINC000852714410 583016500 /nfs/dbraw/zinc/01/65/00/583016500.db2.gz OFGMVPZKCABESG-NTSWFWBYSA-N 1 2 243.698 0.305 20 30 BCEDLO CCn1c[nH+]cc1C=NN1C(=O)[C@@H](C)N(C)C1=O ZINC000857215727 588894309 /nfs/dbraw/zinc/89/43/09/588894309.db2.gz DGJQQFXEOFBQIT-MRVPVSSYSA-N 1 2 249.274 0.519 20 30 BCEDLO N#CC[C@H]1CCC[N@@H+](CN2CCC2=O)C1 ZINC000857236211 588900181 /nfs/dbraw/zinc/90/01/81/588900181.db2.gz DQKCAZXYUNUSMM-SNVBAGLBSA-N 1 2 207.277 0.802 20 30 BCEDLO N#CC[C@H]1CCC[N@H+](CN2CCC2=O)C1 ZINC000857236211 588900182 /nfs/dbraw/zinc/90/01/82/588900182.db2.gz DQKCAZXYUNUSMM-SNVBAGLBSA-N 1 2 207.277 0.802 20 30 BCEDLO C#CC[N@@H+](CC)Cc1nc2c(c(=O)[nH]1)COCC2 ZINC000878167065 583365584 /nfs/dbraw/zinc/36/55/84/583365584.db2.gz MVVYOCXNZMFVIR-UHFFFAOYSA-N 1 2 247.298 0.710 20 30 BCEDLO C#CC[N@H+](CC)Cc1nc2c(c(=O)[nH]1)COCC2 ZINC000878167065 583365586 /nfs/dbraw/zinc/36/55/86/583365586.db2.gz MVVYOCXNZMFVIR-UHFFFAOYSA-N 1 2 247.298 0.710 20 30 BCEDLO C=CCOC[C@@H](NCc1c[nH+]c[nH]1)C(=O)OC ZINC000894642791 583499287 /nfs/dbraw/zinc/49/92/87/583499287.db2.gz NOYZXRUJIWJYRX-SNVBAGLBSA-N 1 2 239.275 0.244 20 30 BCEDLO C=CCOC[C@@H](NCc1c[nH]c[nH+]1)C(=O)OC ZINC000894642791 583499289 /nfs/dbraw/zinc/49/92/89/583499289.db2.gz NOYZXRUJIWJYRX-SNVBAGLBSA-N 1 2 239.275 0.244 20 30 BCEDLO CNC(=O)C1C[NH+](Cc2csc(C#N)c2)C1 ZINC000894838156 583529349 /nfs/dbraw/zinc/52/93/49/583529349.db2.gz XGIFZXHRZPMTHB-UHFFFAOYSA-N 1 2 235.312 0.798 20 30 BCEDLO C#CCC1(O)CC[NH+]([C@@H](C=C)C(=O)OC)CC1 ZINC000880484114 583543402 /nfs/dbraw/zinc/54/34/02/583543402.db2.gz PPDONKAMHIXXNH-NSHDSACASA-N 1 2 237.299 0.564 20 30 BCEDLO C#CCCCNC(=O)CCc1c[nH+]cn1C ZINC000793577211 583589988 /nfs/dbraw/zinc/58/99/88/583589988.db2.gz AAUBGZBPUPDZLV-UHFFFAOYSA-N 1 2 219.288 0.882 20 30 BCEDLO O=C1[C@@H]([NH2+]Cc2ccon2)CCCN1O ZINC000895159157 583608412 /nfs/dbraw/zinc/60/84/12/583608412.db2.gz SZIQKLPRUOSPHF-QMMMGPOBSA-N 1 2 211.221 0.144 20 30 BCEDLO Cc1cc(C[NH2+][C@@H]2CCCN(O)C2=O)nn1C ZINC000895159697 583608477 /nfs/dbraw/zinc/60/84/77/583608477.db2.gz XMGDLHSYBLPOPP-SNVBAGLBSA-N 1 2 238.291 0.198 20 30 BCEDLO O=C1[C@H]([NH2+]Cc2ccon2)CCCN1O ZINC000895159156 583608649 /nfs/dbraw/zinc/60/86/49/583608649.db2.gz SZIQKLPRUOSPHF-MRVPVSSYSA-N 1 2 211.221 0.144 20 30 BCEDLO Cc1nnsc1C[NH2+][C@H]1CCCN(O)C1=O ZINC000895158883 583608694 /nfs/dbraw/zinc/60/86/94/583608694.db2.gz PWRWRJMODWMLRX-ZETCQYMHSA-N 1 2 242.304 0.316 20 30 BCEDLO Cc1nocc1C[NH2+][C@@H]1CCCN(O)C1=O ZINC000895159373 583608888 /nfs/dbraw/zinc/60/88/88/583608888.db2.gz ULHBDTNKYUISML-SECBINFHSA-N 1 2 225.248 0.453 20 30 BCEDLO C#CC[N@H+](CC)CCS(=O)(=O)C(C)C ZINC000749795822 583610894 /nfs/dbraw/zinc/61/08/94/583610894.db2.gz DCWFJQQKMLAUJL-UHFFFAOYSA-N 1 2 217.334 0.765 20 30 BCEDLO C#CC[N@@H+](CC)CCS(=O)(=O)C(C)C ZINC000749795822 583610895 /nfs/dbraw/zinc/61/08/95/583610895.db2.gz DCWFJQQKMLAUJL-UHFFFAOYSA-N 1 2 217.334 0.765 20 30 BCEDLO C[C@@H]([NH2+]Cc1ccc(C#N)o1)C1N=NC(=O)N1C ZINC000895182101 583618068 /nfs/dbraw/zinc/61/80/68/583618068.db2.gz VTJINZOBHVWONB-SSDOTTSWSA-N 1 2 247.258 0.836 20 30 BCEDLO C=CCONC(=O)NCc1cn(C)c[nH+]1 ZINC000895248271 583632020 /nfs/dbraw/zinc/63/20/20/583632020.db2.gz ZSYGGEWZVYIFEJ-UHFFFAOYSA-N 1 2 210.237 0.337 20 30 BCEDLO C[C@H](CCC#N)C[N@H+](C)C1CS(=O)(=O)C1 ZINC000895398750 583665334 /nfs/dbraw/zinc/66/53/34/583665334.db2.gz ZUCJYNJQWSOONG-SECBINFHSA-N 1 2 230.333 0.655 20 30 BCEDLO C[C@H](CCC#N)C[N@@H+](C)C1CS(=O)(=O)C1 ZINC000895398750 583665337 /nfs/dbraw/zinc/66/53/37/583665337.db2.gz ZUCJYNJQWSOONG-SECBINFHSA-N 1 2 230.333 0.655 20 30 BCEDLO CC(C)C#CC(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000857886088 588920701 /nfs/dbraw/zinc/92/07/01/588920701.db2.gz TWUNMEQYPXDXRN-SNVBAGLBSA-N 1 2 217.272 0.583 20 30 BCEDLO C=C[C@@H](C)ONC(=O)NCc1cn(C)c[nH+]1 ZINC000895578487 583695051 /nfs/dbraw/zinc/69/50/51/583695051.db2.gz LGUOSKIROHPJMK-MRVPVSSYSA-N 1 2 224.264 0.725 20 30 BCEDLO CC(C)C#CC(=O)N[C@@H]1CCn2c[nH+]cc2C1 ZINC000857942040 588924239 /nfs/dbraw/zinc/92/42/39/588924239.db2.gz SCOOCORCEKWJBV-LLVKDONJSA-N 1 2 231.299 0.974 20 30 BCEDLO C=C[C@](C)(O)C(=O)N[C@H]1CCn2c[nH+]cc21 ZINC000857977832 588926947 /nfs/dbraw/zinc/92/69/47/588926947.db2.gz ZYGQNJKJWJPOIB-KWQFWETISA-N 1 2 221.260 0.381 20 30 BCEDLO Cc1cc(NCC[C@H]2CNC(=O)C2)c(C#N)c[nH+]1 ZINC000896132899 583775103 /nfs/dbraw/zinc/77/51/03/583775103.db2.gz CGJDLBLZDGRYJW-SNVBAGLBSA-N 1 2 244.298 0.622 20 30 BCEDLO C#CCSCC(=O)N1CC(n2cc[nH+]c2)C1 ZINC000896356923 583796367 /nfs/dbraw/zinc/79/63/67/583796367.db2.gz JMAKYRKUADQYMS-UHFFFAOYSA-N 1 2 235.312 0.633 20 30 BCEDLO Cc1cc(NCCO[C@H]2CCOC2)c(C#N)c[nH+]1 ZINC000896474776 583805028 /nfs/dbraw/zinc/80/50/28/583805028.db2.gz XIVJEJTXNROXOQ-LBPRGKRZSA-N 1 2 247.298 0.901 20 30 BCEDLO Cc1cc(NCCO[C@@H]2CCOC2)c(C#N)c[nH+]1 ZINC000896474775 583805055 /nfs/dbraw/zinc/80/50/55/583805055.db2.gz XIVJEJTXNROXOQ-GFCCVEGCSA-N 1 2 247.298 0.901 20 30 BCEDLO C=C[C@@H](C)ONC(=O)/C=C\C[NH+]1CCOCC1 ZINC000869154742 583857190 /nfs/dbraw/zinc/85/71/90/583857190.db2.gz XRBAOAZNZQUZLE-DOGVGXBMSA-N 1 2 240.303 0.497 20 30 BCEDLO C=CC[C@H](C)[C@@H](C)[NH2+]CC(=O)NOC ZINC000896925890 583858107 /nfs/dbraw/zinc/85/81/07/583858107.db2.gz CQHFEBAIGWPKSL-DTWKUNHWSA-N 1 2 200.282 0.854 20 30 BCEDLO Cc1cn(C(C)(C)C(=O)NCC#N)c[nH+]1 ZINC000896997159 583868086 /nfs/dbraw/zinc/86/80/86/583868086.db2.gz YYTUANGOHNIHMQ-UHFFFAOYSA-N 1 2 206.249 0.566 20 30 BCEDLO C#CCSCC(=O)N[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000897083597 583877798 /nfs/dbraw/zinc/87/77/98/583877798.db2.gz CGVAHSSBSCEMEL-SECBINFHSA-N 1 2 249.339 0.750 20 30 BCEDLO C#CCSCC(=O)N[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000897083597 583877799 /nfs/dbraw/zinc/87/77/99/583877799.db2.gz CGVAHSSBSCEMEL-SECBINFHSA-N 1 2 249.339 0.750 20 30 BCEDLO C#Cc1ccc(C(=O)NCCn2cc[nH+]c2)nc1 ZINC000728805825 583914908 /nfs/dbraw/zinc/91/49/08/583914908.db2.gz SUACQFLABFMHLM-UHFFFAOYSA-N 1 2 240.266 0.689 20 30 BCEDLO C#Cc1ccc(C(=O)N2CC[NH+](C)CC2)cn1 ZINC000728856179 583926601 /nfs/dbraw/zinc/92/66/01/583926601.db2.gz IVOILPOVOSRIAS-UHFFFAOYSA-N 1 2 229.283 0.451 20 30 BCEDLO C#CC1(O)CN(Cc2c[nH+]cn2C(C)C)C1 ZINC000898144874 584086133 /nfs/dbraw/zinc/08/61/33/584086133.db2.gz PRYPRNBBBVCODE-UHFFFAOYSA-N 1 2 219.288 0.644 20 30 BCEDLO C=CCOCC(=O)N[C@H]1CCC[N@@H+](CCF)C1 ZINC000898491952 584140006 /nfs/dbraw/zinc/14/00/06/584140006.db2.gz PHKOWKVNKOYLIN-NSHDSACASA-N 1 2 244.310 0.739 20 30 BCEDLO C=CCOCC(=O)N[C@H]1CCC[N@H+](CCF)C1 ZINC000898491952 584140007 /nfs/dbraw/zinc/14/00/07/584140007.db2.gz PHKOWKVNKOYLIN-NSHDSACASA-N 1 2 244.310 0.739 20 30 BCEDLO C=C1CN(C(=O)[C@H]2CCc3[nH+]ccn3C2)C1 ZINC000898695457 584154207 /nfs/dbraw/zinc/15/42/07/584154207.db2.gz BDUWDVVQGCTIAW-JTQLQIEISA-N 1 2 217.272 0.844 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)Nc1n[nH]nc1C ZINC000898747529 584156742 /nfs/dbraw/zinc/15/67/42/584156742.db2.gz SKTXHWIHDQMTTF-VIFPVBQESA-N 1 2 233.275 0.149 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1n[nH]nc1C ZINC000898747529 584156745 /nfs/dbraw/zinc/15/67/45/584156745.db2.gz SKTXHWIHDQMTTF-VIFPVBQESA-N 1 2 233.275 0.149 20 30 BCEDLO C#CC(=O)Nc1nc(C[NH+](C)C)cs1 ZINC000899158058 584178500 /nfs/dbraw/zinc/17/85/00/584178500.db2.gz AGAQJGHNAFXWKN-UHFFFAOYSA-N 1 2 209.274 0.776 20 30 BCEDLO C=C1C[NH+](C[C@H](O)CCC2(O)CCC2)C1 ZINC000899900746 584249437 /nfs/dbraw/zinc/24/94/37/584249437.db2.gz TYDLMUSQMKUKKP-LLVKDONJSA-N 1 2 211.305 0.914 20 30 BCEDLO C#CCNC(=O)c1ccc(C)[nH+]c1NC ZINC000899976381 584262685 /nfs/dbraw/zinc/26/26/85/584262685.db2.gz VKOQAZNPRONADI-UHFFFAOYSA-N 1 2 203.245 0.795 20 30 BCEDLO C[C@@H](C#N)CN(C)C(=O)Cc1c[nH+]c[nH]1 ZINC000900329759 584295265 /nfs/dbraw/zinc/29/52/65/584295265.db2.gz VUKBFWHIBXMFBK-QMMMGPOBSA-N 1 2 206.249 0.570 20 30 BCEDLO C[C@@H](C#N)NC(=O)c1cc([C@@H]2CCC[N@@H+]2C)n[nH]1 ZINC000900400138 584303027 /nfs/dbraw/zinc/30/30/27/584303027.db2.gz KUMMZWMDQWULCB-KWQFWETISA-N 1 2 247.302 0.818 20 30 BCEDLO C[C@@H](C#N)NC(=O)c1cc([C@@H]2CCC[N@H+]2C)n[nH]1 ZINC000900400138 584303028 /nfs/dbraw/zinc/30/30/28/584303028.db2.gz KUMMZWMDQWULCB-KWQFWETISA-N 1 2 247.302 0.818 20 30 BCEDLO C[C@@H](C#N)NC(=O)c1cc([C@@H]2CCC[N@@H+]2C)[nH]n1 ZINC000900400138 584303029 /nfs/dbraw/zinc/30/30/29/584303029.db2.gz KUMMZWMDQWULCB-KWQFWETISA-N 1 2 247.302 0.818 20 30 BCEDLO C[C@@H](C#N)NC(=O)c1cc([C@@H]2CCC[N@H+]2C)[nH]n1 ZINC000900400138 584303030 /nfs/dbraw/zinc/30/30/30/584303030.db2.gz KUMMZWMDQWULCB-KWQFWETISA-N 1 2 247.302 0.818 20 30 BCEDLO C[C@@H](C#N)NC(=O)CNc1cccc[nH+]1 ZINC000900400752 584303122 /nfs/dbraw/zinc/30/31/22/584303122.db2.gz RLOVPPLUXFZVAB-QMMMGPOBSA-N 1 2 204.233 0.522 20 30 BCEDLO CC#CC[NH2+]Cc1cn(CCOC(F)F)nn1 ZINC000900649246 584335664 /nfs/dbraw/zinc/33/56/64/584335664.db2.gz GKGSFYVGFSBNLZ-UHFFFAOYSA-N 1 2 244.245 0.630 20 30 BCEDLO N#CC1(NC(=O)CNc2cccc[nH+]2)CC1 ZINC000900722931 584345080 /nfs/dbraw/zinc/34/50/80/584345080.db2.gz MEGDVUPWMFZVGM-UHFFFAOYSA-N 1 2 216.244 0.666 20 30 BCEDLO C[C@@H](NC(=O)C#CC1CC1)[C@H]1CN(C)CC[N@@H+]1C ZINC000900809873 584355798 /nfs/dbraw/zinc/35/57/98/584355798.db2.gz FBFFLVPCGGOTAT-DGCLKSJQSA-N 1 2 249.358 0.150 20 30 BCEDLO C[C@@H](NC(=O)C#CC1CC1)[C@H]1CN(C)CC[N@H+]1C ZINC000900809873 584355800 /nfs/dbraw/zinc/35/58/00/584355800.db2.gz FBFFLVPCGGOTAT-DGCLKSJQSA-N 1 2 249.358 0.150 20 30 BCEDLO C#CCCCCNC(=O)Cc1c[nH]c[nH+]1 ZINC000901035246 584376242 /nfs/dbraw/zinc/37/62/42/584376242.db2.gz PKCSWSHKVHZSJH-UHFFFAOYSA-N 1 2 205.261 0.872 20 30 BCEDLO C#CCCCCNC(=O)Cc1c[nH+]c[nH]1 ZINC000901035246 584376243 /nfs/dbraw/zinc/37/62/43/584376243.db2.gz PKCSWSHKVHZSJH-UHFFFAOYSA-N 1 2 205.261 0.872 20 30 BCEDLO CCn1c[nH+]c(CN=Nc2cnnn2C)c1 ZINC000901247457 584408637 /nfs/dbraw/zinc/40/86/37/584408637.db2.gz FPFOOIBLDZSGKD-UHFFFAOYSA-N 1 2 219.252 0.478 20 30 BCEDLO c1cnn([NH+]=C2CCO[C@]23CCOC3)c1 ZINC000901267684 584418419 /nfs/dbraw/zinc/41/84/19/584418419.db2.gz MJPCVXNYLPPZBX-JTQLQIEISA-N 1 2 207.233 0.667 20 30 BCEDLO Cc1[nH+]cc(C=NN[C@@H]2CCCC[C@H]2O)n1C ZINC000901332976 584425927 /nfs/dbraw/zinc/42/59/27/584425927.db2.gz UVTKICBNUJIMDS-VXGBXAGGSA-N 1 2 236.319 0.956 20 30 BCEDLO C=CC[N@@H+](C)Cn1nnc(-c2cscn2)n1 ZINC000902229723 584541986 /nfs/dbraw/zinc/54/19/86/584541986.db2.gz XNBASMLTHFIGDM-UHFFFAOYSA-N 1 2 236.304 0.872 20 30 BCEDLO C=CC[N@H+](C)Cn1nnc(-c2cscn2)n1 ZINC000902229723 584541989 /nfs/dbraw/zinc/54/19/89/584541989.db2.gz XNBASMLTHFIGDM-UHFFFAOYSA-N 1 2 236.304 0.872 20 30 BCEDLO C=CC[N@H+](CN1CCOC1=O)[C@H](C)COC ZINC000902314059 584555654 /nfs/dbraw/zinc/55/56/54/584555654.db2.gz WXYZJNQOKHRMIK-SNVBAGLBSA-N 1 2 228.292 0.919 20 30 BCEDLO C=CC[N@@H+](CN1CCOC1=O)[C@H](C)COC ZINC000902314059 584555655 /nfs/dbraw/zinc/55/56/55/584555655.db2.gz WXYZJNQOKHRMIK-SNVBAGLBSA-N 1 2 228.292 0.919 20 30 BCEDLO C#CCCOC(=O)N1CC(n2cc[nH+]c2)C1 ZINC000859100341 589001512 /nfs/dbraw/zinc/00/15/12/589001512.db2.gz HAEKXRKFSDVTRJ-UHFFFAOYSA-N 1 2 219.244 0.900 20 30 BCEDLO N#CCC[N@@H+]1CC[C@H](Nc2ncccn2)C1 ZINC000903031579 584718539 /nfs/dbraw/zinc/71/85/39/584718539.db2.gz SAPDLWDNMSTAPT-JTQLQIEISA-N 1 2 217.276 0.876 20 30 BCEDLO N#CCC[N@H+]1CC[C@H](Nc2ncccn2)C1 ZINC000903031579 584718541 /nfs/dbraw/zinc/71/85/41/584718541.db2.gz SAPDLWDNMSTAPT-JTQLQIEISA-N 1 2 217.276 0.876 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NCc1nnc(C)o1 ZINC000730278177 584898378 /nfs/dbraw/zinc/89/83/78/584898378.db2.gz MRZURKHHJJVITB-JTQLQIEISA-N 1 2 248.286 0.092 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NCc1nnc(C)o1 ZINC000730278177 584898380 /nfs/dbraw/zinc/89/83/80/584898380.db2.gz MRZURKHHJJVITB-JTQLQIEISA-N 1 2 248.286 0.092 20 30 BCEDLO Nc1nc(N)c(C=NOC2CCCC2)c[nH+]1 ZINC000842530620 584898968 /nfs/dbraw/zinc/89/89/68/584898968.db2.gz NRMCAHCYORXZRY-UHFFFAOYSA-N 1 2 221.264 0.934 20 30 BCEDLO C#CCCOC(=O)NCCc1cn(C)c[nH+]1 ZINC000859184257 589015559 /nfs/dbraw/zinc/01/55/59/589015559.db2.gz GYBUWFRNELRPAB-UHFFFAOYSA-N 1 2 221.260 0.712 20 30 BCEDLO CC(=NN(C)[C@H](C)CO)c1cn(C)c(C)[nH+]1 ZINC000842541464 584901731 /nfs/dbraw/zinc/90/17/31/584901731.db2.gz SJXUHQKEUNKIJP-MRVPVSSYSA-N 1 2 224.308 0.765 20 30 BCEDLO CC(=NN(C)[C@@H](C)CO)c1cn(C)c(C)[nH+]1 ZINC000842541466 584901792 /nfs/dbraw/zinc/90/17/92/584901792.db2.gz SJXUHQKEUNKIJP-QMMMGPOBSA-N 1 2 224.308 0.765 20 30 BCEDLO N#CCN1CC[NH+](Cc2ccnc(F)c2)CC1 ZINC000859188109 589016390 /nfs/dbraw/zinc/01/63/90/589016390.db2.gz CDQDCYRNJHUYAO-UHFFFAOYSA-N 1 2 234.278 0.862 20 30 BCEDLO CC[C@@]1(C)NC(=O)N(N=Cc2c[nH+]cn2C)C1=O ZINC000755557226 584958896 /nfs/dbraw/zinc/95/88/96/584958896.db2.gz ZTFQUIKLWLOEAQ-LLVKDONJSA-N 1 2 249.274 0.475 20 30 BCEDLO Cc1[nH+]c[nH]c1CN=Nc1ncccn1 ZINC000755635491 584970563 /nfs/dbraw/zinc/97/05/63/584970563.db2.gz ZNUIWJNHCBQXCS-UHFFFAOYSA-N 1 2 202.221 0.954 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N[C@H](C)CSC ZINC000736258825 584994371 /nfs/dbraw/zinc/99/43/71/584994371.db2.gz PUDGDIPSBZYTBJ-MNOVXSKESA-N 1 2 240.372 0.952 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N[C@H](C)CSC ZINC000736258825 584994372 /nfs/dbraw/zinc/99/43/72/584994372.db2.gz PUDGDIPSBZYTBJ-MNOVXSKESA-N 1 2 240.372 0.952 20 30 BCEDLO CCC[C@H](C)NC(=O)[C@@H](C)O[NH+]=C(N)CCO ZINC000121337917 585064117 /nfs/dbraw/zinc/06/41/17/585064117.db2.gz JJHCCWIDXNSAQR-DTWKUNHWSA-N 1 2 245.323 0.351 20 30 BCEDLO CCC[C@@H](C)NC(=O)[C@H](C)O[NH+]=C(N)CCO ZINC000121338066 585064192 /nfs/dbraw/zinc/06/41/92/585064192.db2.gz JJHCCWIDXNSAQR-BDAKNGLRSA-N 1 2 245.323 0.351 20 30 BCEDLO C=CCONC(=O)N(C)CC[NH+]1CCOCC1 ZINC000838707357 585065570 /nfs/dbraw/zinc/06/55/70/585065570.db2.gz IWXGQWLEVHGNDU-UHFFFAOYSA-N 1 2 243.307 0.078 20 30 BCEDLO C#CCC[NH2+][C@](CC)(COC)C(=O)OC ZINC000839113136 585091874 /nfs/dbraw/zinc/09/18/74/585091874.db2.gz ZEQQROXBACLNKO-LLVKDONJSA-N 1 2 213.277 0.568 20 30 BCEDLO C#CC[C@H]([NH2+][C@H]1CCO[C@@H]1C)C(=O)OC ZINC000839167158 585095337 /nfs/dbraw/zinc/09/53/37/585095337.db2.gz CVIWGTSGNISTNZ-UTLUCORTSA-N 1 2 211.261 0.318 20 30 BCEDLO C#CC[C@H]([NH2+][C@@H](C)C1CCOCC1)C(=O)OC ZINC000839170358 585095967 /nfs/dbraw/zinc/09/59/67/585095967.db2.gz YYVTZZFCZBAMSM-JQWIXIFHSA-N 1 2 239.315 0.956 20 30 BCEDLO C#CC[C@H]([NH2+][C@@H](C)[C@H]1CCCOC1)C(=O)OC ZINC000839169323 585096084 /nfs/dbraw/zinc/09/60/84/585096084.db2.gz RLVWMNBOGWXMTJ-SRVKXCTJSA-N 1 2 239.315 0.956 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CCCc1cnn(C)c1 ZINC000839196314 585098983 /nfs/dbraw/zinc/09/89/83/585098983.db2.gz CKDLDTUJODXNPS-CYBMUJFWSA-N 1 2 233.315 0.687 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CCCc1cnn(C)c1 ZINC000839196314 585098984 /nfs/dbraw/zinc/09/89/84/585098984.db2.gz CKDLDTUJODXNPS-CYBMUJFWSA-N 1 2 233.315 0.687 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CCC(=O)N1CCCC1 ZINC000839198888 585099142 /nfs/dbraw/zinc/09/91/42/585099142.db2.gz WOJGBTMDOVDJTK-LBPRGKRZSA-N 1 2 236.315 0.333 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CCC(=O)N1CCCC1 ZINC000839198888 585099143 /nfs/dbraw/zinc/09/91/43/585099143.db2.gz WOJGBTMDOVDJTK-LBPRGKRZSA-N 1 2 236.315 0.333 20 30 BCEDLO C#CC[N@H+]1CCC[C@H](NS(=O)(=O)CC)C1 ZINC000742595557 585128826 /nfs/dbraw/zinc/12/88/26/585128826.db2.gz NZQLTTZEISHPOH-JTQLQIEISA-N 1 2 230.333 0.023 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H](NS(=O)(=O)CC)C1 ZINC000742595557 585128827 /nfs/dbraw/zinc/12/88/27/585128827.db2.gz NZQLTTZEISHPOH-JTQLQIEISA-N 1 2 230.333 0.023 20 30 BCEDLO C#CC[N@@H+](CC#CC)CC(=O)N1CCO[C@H](C)C1 ZINC000743854699 585141348 /nfs/dbraw/zinc/14/13/48/585141348.db2.gz JLFJQPQUTYSLGX-CYBMUJFWSA-N 1 2 248.326 0.192 20 30 BCEDLO C#CC[N@H+](CC#CC)CC(=O)N1CCO[C@H](C)C1 ZINC000743854699 585141349 /nfs/dbraw/zinc/14/13/49/585141349.db2.gz JLFJQPQUTYSLGX-CYBMUJFWSA-N 1 2 248.326 0.192 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@H](CC)OC)CC1 ZINC000744419003 585150150 /nfs/dbraw/zinc/15/01/50/585150150.db2.gz DRIRUDSFCHMMOC-NSHDSACASA-N 1 2 224.304 0.189 20 30 BCEDLO C#Cc1ccc(C(=O)NCCc2[nH]cc[nH+]2)nc1 ZINC000746244467 585166308 /nfs/dbraw/zinc/16/63/08/585166308.db2.gz OPNTWVCSYCXDCH-UHFFFAOYSA-N 1 2 240.266 0.759 20 30 BCEDLO N#CC1(C(=O)OCC[NH+]2CCOCC2)CCC1 ZINC000747703802 585182339 /nfs/dbraw/zinc/18/23/39/585182339.db2.gz VBUFWHDEEGSJRL-UHFFFAOYSA-N 1 2 238.287 0.556 20 30 BCEDLO C#CCNC(=O)CO[NH+]=C(N)c1ccc(F)cc1 ZINC000747827100 585184862 /nfs/dbraw/zinc/18/48/62/585184862.db2.gz JJXROXKFOIXCPI-UHFFFAOYSA-N 1 2 249.245 0.212 20 30 BCEDLO C=C(Cl)C[N@H+]1CCC[C@@H]1CS(N)(=O)=O ZINC000749305315 585201171 /nfs/dbraw/zinc/20/11/71/585201171.db2.gz IWMPQXXNRXCTLX-MRVPVSSYSA-N 1 2 238.740 0.492 20 30 BCEDLO C=C(Cl)C[N@@H+]1CCC[C@@H]1CS(N)(=O)=O ZINC000749305315 585201172 /nfs/dbraw/zinc/20/11/72/585201172.db2.gz IWMPQXXNRXCTLX-MRVPVSSYSA-N 1 2 238.740 0.492 20 30 BCEDLO C#CCCNC(=O)[C@H]1CCn2c[nH+]cc2C1 ZINC000750880005 585220980 /nfs/dbraw/zinc/22/09/80/585220980.db2.gz NYXNLMCRQFFQDU-JTQLQIEISA-N 1 2 217.272 0.585 20 30 BCEDLO COC[C@H](C#N)OC(=O)CCc1ccc(N)[nH+]c1 ZINC000751440704 585230456 /nfs/dbraw/zinc/23/04/56/585230456.db2.gz YVBMEPIAENPMQD-JTQLQIEISA-N 1 2 249.270 0.678 20 30 BCEDLO Cc1cc(=O)[nH]c(N=NC2C[N@@H+](C)C[C@@H]2C)n1 ZINC000752158466 585242584 /nfs/dbraw/zinc/24/25/84/585242584.db2.gz YWLYFTXPZZBPJH-ZETCQYMHSA-N 1 2 235.291 0.840 20 30 BCEDLO Cc1cc(=O)[nH]c(N=NC2C[N@H+](C)C[C@@H]2C)n1 ZINC000752158466 585242585 /nfs/dbraw/zinc/24/25/85/585242585.db2.gz YWLYFTXPZZBPJH-ZETCQYMHSA-N 1 2 235.291 0.840 20 30 BCEDLO Cc1cc(=O)nc(NN=C2C[N@@H+](C)C[C@@H]2C)[nH]1 ZINC000752158466 585242586 /nfs/dbraw/zinc/24/25/86/585242586.db2.gz YWLYFTXPZZBPJH-ZETCQYMHSA-N 1 2 235.291 0.840 20 30 BCEDLO Cc1cc(=O)nc(NN=C2C[N@H+](C)C[C@@H]2C)[nH]1 ZINC000752158466 585242587 /nfs/dbraw/zinc/24/25/87/585242587.db2.gz YWLYFTXPZZBPJH-ZETCQYMHSA-N 1 2 235.291 0.840 20 30 BCEDLO C1CC(=NNC2=[NH+][C@@H]3CCCC[C@H]3N2)CO1 ZINC000753929086 585272219 /nfs/dbraw/zinc/27/22/19/585272219.db2.gz NYVQLUKZSCDYHP-NXEZZACHSA-N 1 2 222.292 0.623 20 30 BCEDLO C1CC(=N[NH+]=C2N[C@@H]3CCCC[C@H]3N2)CO1 ZINC000753929086 585272220 /nfs/dbraw/zinc/27/22/20/585272220.db2.gz NYVQLUKZSCDYHP-NXEZZACHSA-N 1 2 222.292 0.623 20 30 BCEDLO C1CC(N=NC2=[NH+][C@@H]3CCCC[C@H]3N2)CO1 ZINC000753929086 585272221 /nfs/dbraw/zinc/27/22/21/585272221.db2.gz NYVQLUKZSCDYHP-NXEZZACHSA-N 1 2 222.292 0.623 20 30 BCEDLO C#CC(=O)N1CC(Oc2cc[nH+]cc2)C1 ZINC000753998315 585274675 /nfs/dbraw/zinc/27/46/75/585274675.db2.gz BQSPATCFHQLXJS-UHFFFAOYSA-N 1 2 202.213 0.304 20 30 BCEDLO C#CC(=O)N1CCC[C@@H](c2[nH]cc[nH+]2)C1 ZINC000753999241 585274744 /nfs/dbraw/zinc/27/47/44/585274744.db2.gz HOJXARDNDQKFRY-SECBINFHSA-N 1 2 203.245 0.749 20 30 BCEDLO C#CC(=O)N1CC[C@H](C)[C@@H](n2cc[nH+]c2)C1 ZINC000754077104 585277677 /nfs/dbraw/zinc/27/76/77/585277677.db2.gz WAMAHRVXOJYICC-QWRGUYRKSA-N 1 2 217.272 0.926 20 30 BCEDLO C#CCC[NH2+][C@@H](C(=O)OCC)[C@@H]1CCCOC1 ZINC000754262337 585281409 /nfs/dbraw/zinc/28/14/09/585281409.db2.gz NSDLRVFJEBOSKU-VXGBXAGGSA-N 1 2 239.315 0.958 20 30 BCEDLO C#CCNC(=O)C[NH2+][C@@H](COC)c1ccco1 ZINC000754339048 585282851 /nfs/dbraw/zinc/28/28/51/585282851.db2.gz WIJPJJATQBNOGO-JTQLQIEISA-N 1 2 236.271 0.306 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)c2c[nH]c(C)n2)CC1 ZINC000755256610 585296775 /nfs/dbraw/zinc/29/67/75/585296775.db2.gz JUPAYMSYJGWVFT-UHFFFAOYSA-N 1 2 232.287 0.109 20 30 BCEDLO C=C[C@H](C)NC(=O)NCC[N@@H+]1CCO[C@H](C)C1 ZINC000757194648 585329695 /nfs/dbraw/zinc/32/96/95/585329695.db2.gz CIWOBKVXMOLTNF-WDEREUQCSA-N 1 2 241.335 0.581 20 30 BCEDLO C=C[C@H](C)NC(=O)NCC[N@H+]1CCO[C@H](C)C1 ZINC000757194648 585329696 /nfs/dbraw/zinc/32/96/96/585329696.db2.gz CIWOBKVXMOLTNF-WDEREUQCSA-N 1 2 241.335 0.581 20 30 BCEDLO C=C(Cl)C[N@@H+](C)[C@@]1(CO)CCOC1 ZINC000839547183 585330450 /nfs/dbraw/zinc/33/04/50/585330450.db2.gz DYDRAPGWTSCFSE-SECBINFHSA-N 1 2 205.685 0.822 20 30 BCEDLO C=C(Cl)C[N@H+](C)[C@@]1(CO)CCOC1 ZINC000839547183 585330451 /nfs/dbraw/zinc/33/04/51/585330451.db2.gz DYDRAPGWTSCFSE-SECBINFHSA-N 1 2 205.685 0.822 20 30 BCEDLO COCC[N@H+](C)Cn1ccc(C)c(C#N)c1=O ZINC000758194364 585351657 /nfs/dbraw/zinc/35/16/57/585351657.db2.gz QPXPZOMXLLXSCI-UHFFFAOYSA-N 1 2 235.287 0.564 20 30 BCEDLO COCC[N@@H+](C)Cn1ccc(C)c(C#N)c1=O ZINC000758194364 585351658 /nfs/dbraw/zinc/35/16/58/585351658.db2.gz QPXPZOMXLLXSCI-UHFFFAOYSA-N 1 2 235.287 0.564 20 30 BCEDLO N#Cc1cccn(C[N@H+]2C[C@H]3CC[C@@H](C2)O3)c1=O ZINC000758234240 585352483 /nfs/dbraw/zinc/35/24/83/585352483.db2.gz ZYRMDPFTXVCVFL-TXEJJXNPSA-N 1 2 245.282 0.541 20 30 BCEDLO N#Cc1cccn(C[N@@H+]2C[C@H]3CC[C@@H](C2)O3)c1=O ZINC000758234240 585352484 /nfs/dbraw/zinc/35/24/84/585352484.db2.gz ZYRMDPFTXVCVFL-TXEJJXNPSA-N 1 2 245.282 0.541 20 30 BCEDLO C#CCNC(=S)N1CC[C@@H](c2[nH+]ccn2C)C1 ZINC000758253352 585353017 /nfs/dbraw/zinc/35/30/17/585353017.db2.gz WWEXAFGJXWCAOU-SNVBAGLBSA-N 1 2 248.355 0.717 20 30 BCEDLO Cn1cc[nH+]c1NN=Cc1cnc2cnccn12 ZINC000790299389 585384056 /nfs/dbraw/zinc/38/40/56/585384056.db2.gz DHZNWGFQYVPQFK-UHFFFAOYSA-N 1 2 241.258 0.909 20 30 BCEDLO C#CCCCC(=O)NCCc1c[nH+]cn1C ZINC000760492710 585393202 /nfs/dbraw/zinc/39/32/02/585393202.db2.gz QTYIPUIKRAWYFM-UHFFFAOYSA-N 1 2 219.288 0.882 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)C2=CCCC2)CC1 ZINC000760585747 585394362 /nfs/dbraw/zinc/39/43/62/585394362.db2.gz PNIZOJJCRJRBRX-UHFFFAOYSA-N 1 2 218.300 0.874 20 30 BCEDLO COC(=O)c1cc(C=NNc2[nH+]ccn2C)c[nH]1 ZINC000790301891 585403081 /nfs/dbraw/zinc/40/30/81/585403081.db2.gz KJAUVXGIWSOVEL-UHFFFAOYSA-N 1 2 247.258 0.981 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@H]2C[C@]23CCOC3)CC1 ZINC000763981031 585458269 /nfs/dbraw/zinc/45/82/69/585458269.db2.gz BYHNQAVKTXZZPG-OCCSQVGLSA-N 1 2 248.326 0.190 20 30 BCEDLO C[C@@H]1CC(=NNS(C)(=O)=O)C[N@@H+]1C1CC1 ZINC000764702993 585471586 /nfs/dbraw/zinc/47/15/86/585471586.db2.gz BCRHYZWGNDHQAS-SSDOTTSWSA-N 1 2 231.321 0.148 20 30 BCEDLO C[C@@H]1CC(=NNS(C)(=O)=O)C[N@H+]1C1CC1 ZINC000764702993 585471587 /nfs/dbraw/zinc/47/15/87/585471587.db2.gz BCRHYZWGNDHQAS-SSDOTTSWSA-N 1 2 231.321 0.148 20 30 BCEDLO C[C@H]1CC(=NNS(C)(=O)=O)C[N@@H+]1C1CC1 ZINC000764702997 585471607 /nfs/dbraw/zinc/47/16/07/585471607.db2.gz BCRHYZWGNDHQAS-ZETCQYMHSA-N 1 2 231.321 0.148 20 30 BCEDLO C[C@H]1CC(=NNS(C)(=O)=O)C[N@H+]1C1CC1 ZINC000764702997 585471608 /nfs/dbraw/zinc/47/16/08/585471608.db2.gz BCRHYZWGNDHQAS-ZETCQYMHSA-N 1 2 231.321 0.148 20 30 BCEDLO NC(=[NH+]O[C@@H]1CCNC1=O)c1ccc(F)cc1 ZINC000769876140 585565758 /nfs/dbraw/zinc/56/57/58/585565758.db2.gz BTMYCHUQIYBDBY-SECBINFHSA-N 1 2 237.234 0.351 20 30 BCEDLO NC(=[NH+]O[C@H]1CCNC1=O)c1ccc(F)cc1 ZINC000769876143 585565877 /nfs/dbraw/zinc/56/58/77/585565877.db2.gz BTMYCHUQIYBDBY-VIFPVBQESA-N 1 2 237.234 0.351 20 30 BCEDLO N#CCC(=O)NCc1ccc(-n2cc[nH+]c2)nc1 ZINC000772075997 585608035 /nfs/dbraw/zinc/60/80/35/585608035.db2.gz POBAUQALCYIKJF-UHFFFAOYSA-N 1 2 241.254 0.797 20 30 BCEDLO C#CCOCC[N@@H+](C)Cc1nnc(C)s1 ZINC000773560829 585640377 /nfs/dbraw/zinc/64/03/77/585640377.db2.gz FFWKSAUCRYKFQT-UHFFFAOYSA-N 1 2 225.317 0.928 20 30 BCEDLO C#CCOCC[N@H+](C)Cc1nnc(C)s1 ZINC000773560829 585640378 /nfs/dbraw/zinc/64/03/78/585640378.db2.gz FFWKSAUCRYKFQT-UHFFFAOYSA-N 1 2 225.317 0.928 20 30 BCEDLO C#C[C@@H](C)NC(=O)NCCCCn1cc[nH+]c1 ZINC000773596348 585641353 /nfs/dbraw/zinc/64/13/53/585641353.db2.gz ANERLPNNCBINQS-LLVKDONJSA-N 1 2 234.303 0.984 20 30 BCEDLO CON=CC(=O)Nc1ccc(-n2cc[nH+]c2)nc1 ZINC000773762973 585643415 /nfs/dbraw/zinc/64/34/15/585643415.db2.gz LWMFBTLPZDWEFB-UHFFFAOYSA-N 1 2 245.242 0.838 20 30 BCEDLO CON=CC(=O)NCc1ccc[nH+]c1N(C)C ZINC000773805220 585644405 /nfs/dbraw/zinc/64/44/05/585644405.db2.gz HTLVJDDWDCCHDP-UHFFFAOYSA-N 1 2 236.275 0.396 20 30 BCEDLO C#C[C@H](C)NC(=O)[C@H]1CCn2c[nH+]cc2C1 ZINC000775385967 585676946 /nfs/dbraw/zinc/67/69/46/585676946.db2.gz NBWINWBHVANKIR-UWVGGRQHSA-N 1 2 217.272 0.583 20 30 BCEDLO C#C[C@H]([NH2+]Cc1cc(C)n(C)n1)[C@@H]1CCCO1 ZINC000775795769 585685250 /nfs/dbraw/zinc/68/52/50/585685250.db2.gz PTDSLTRBELUPRS-STQMWFEESA-N 1 2 233.315 0.999 20 30 BCEDLO C=CC[N@@H+](CN1CC(=O)N(C)C1=O)C1CC1 ZINC000776202141 585692858 /nfs/dbraw/zinc/69/28/58/585692858.db2.gz QSOVDOZMTFLJRA-UHFFFAOYSA-N 1 2 223.276 0.488 20 30 BCEDLO C=CC[N@H+](CN1CC(=O)N(C)C1=O)C1CC1 ZINC000776202141 585692859 /nfs/dbraw/zinc/69/28/59/585692859.db2.gz QSOVDOZMTFLJRA-UHFFFAOYSA-N 1 2 223.276 0.488 20 30 BCEDLO Cn1c[nH+]cc1C=NN1CCCNC1=O ZINC000777903418 585723459 /nfs/dbraw/zinc/72/34/59/585723459.db2.gz YJKBBWWAIBMMGH-UHFFFAOYSA-N 1 2 207.237 0.169 20 30 BCEDLO C[C@H]1CC[N@H+](CC(=O)NCCC#N)C[C@H]1F ZINC000778239981 585729081 /nfs/dbraw/zinc/72/90/81/585729081.db2.gz WOVVQUKTOMYBGN-VHSXEESVSA-N 1 2 227.283 0.696 20 30 BCEDLO C[C@H]1CC[N@@H+](CC(=O)NCCC#N)C[C@H]1F ZINC000778239981 585729082 /nfs/dbraw/zinc/72/90/82/585729082.db2.gz WOVVQUKTOMYBGN-VHSXEESVSA-N 1 2 227.283 0.696 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N[C@H](C)c1ncon1 ZINC000778409431 585734291 /nfs/dbraw/zinc/73/42/91/585734291.db2.gz MVHYPFBLQNXIAQ-ZJUUUORDSA-N 1 2 248.286 0.344 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N[C@H](C)c1ncon1 ZINC000778409431 585734292 /nfs/dbraw/zinc/73/42/92/585734292.db2.gz MVHYPFBLQNXIAQ-ZJUUUORDSA-N 1 2 248.286 0.344 20 30 BCEDLO CC(C)OCCNN=Cc1c[nH+]cn1C ZINC000778554864 585737261 /nfs/dbraw/zinc/73/72/61/585737261.db2.gz YPFSCOCZHBONLH-UHFFFAOYSA-N 1 2 210.281 0.769 20 30 BCEDLO Cc1[nH]c[nH+]c1C=NN[C@@H]1CCCOC1 ZINC000780259876 585775611 /nfs/dbraw/zinc/77/56/11/585775611.db2.gz GAFACXCDKLDQGN-SECBINFHSA-N 1 2 208.265 0.821 20 30 BCEDLO O=C(NO)c1ccnc(-n2cc[nH+]c2)c1 ZINC000782172143 585809172 /nfs/dbraw/zinc/80/91/72/585809172.db2.gz UBXCMNLCRNKDJO-UHFFFAOYSA-N 1 2 204.189 0.386 20 30 BCEDLO O=C(NO)c1cc(-n2cc[nH+]c2)ccn1 ZINC000782173002 585809614 /nfs/dbraw/zinc/80/96/14/585809614.db2.gz GNUZFTATBNMIFW-UHFFFAOYSA-N 1 2 204.189 0.386 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@H](F)C(C)C)CC1 ZINC000784411565 585859167 /nfs/dbraw/zinc/85/91/67/585859167.db2.gz WNZRIOFDFBNMML-LLVKDONJSA-N 1 2 226.295 0.758 20 30 BCEDLO N#Cc1ccc(C(=O)OCCn2cc[nH+]c2)[nH]1 ZINC000786094337 585886986 /nfs/dbraw/zinc/88/69/86/585886986.db2.gz YOXOQGCNHMOGLC-UHFFFAOYSA-N 1 2 230.227 0.940 20 30 BCEDLO C[C@H](Cn1cc[nH+]c1)NC(=O)NCCC#N ZINC000787371808 585908118 /nfs/dbraw/zinc/90/81/18/585908118.db2.gz USHAIEMYARJXAM-SECBINFHSA-N 1 2 221.264 0.484 20 30 BCEDLO Cn1cc(C=NNc2[nH+]ccn2C)cn1 ZINC000790299665 585962716 /nfs/dbraw/zinc/96/27/16/585962716.db2.gz GUPOLVWIEHWZAL-UHFFFAOYSA-N 1 2 204.237 0.600 20 30 BCEDLO C=C(CO)C(=O)NCc1cn2c(cccc2C)[nH+]1 ZINC000791358101 585978716 /nfs/dbraw/zinc/97/87/16/585978716.db2.gz FPQDOHORIIFSDA-UHFFFAOYSA-N 1 2 245.282 0.807 20 30 BCEDLO C=C(CO)C(=O)N[C@H]1CCN(c2cccc[nH+]2)C1 ZINC000791389241 585980019 /nfs/dbraw/zinc/98/00/19/585980019.db2.gz IVLGDXPHUVHDLE-NSHDSACASA-N 1 2 247.298 0.325 20 30 BCEDLO C=C(C)[C@H](CO)[NH2+][C@H](C)c1nnnn1C1CC1 ZINC000792476909 586001005 /nfs/dbraw/zinc/00/10/05/586001005.db2.gz TVJLBJQGXHLJHH-SCZZXKLOSA-N 1 2 237.307 0.596 20 30 BCEDLO C#CCOCCNC(=O)CCc1c[nH+]cn1C ZINC000793812466 586026913 /nfs/dbraw/zinc/02/69/13/586026913.db2.gz PAXXEXDBCSJEMV-UHFFFAOYSA-N 1 2 235.287 0.119 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1CC[S@@](=O)CC1(C)C ZINC000794567287 586044302 /nfs/dbraw/zinc/04/43/02/586044302.db2.gz ITIIGUPFHNHDEE-QLJPJBMISA-N 1 2 244.360 0.758 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1CC[S@@](=O)CC1(C)C ZINC000794567287 586044303 /nfs/dbraw/zinc/04/43/03/586044303.db2.gz ITIIGUPFHNHDEE-QLJPJBMISA-N 1 2 244.360 0.758 20 30 BCEDLO O=C1C=C([NH2+]Nc2cncnc2)[C@@H]2CCCN12 ZINC000794977006 586060899 /nfs/dbraw/zinc/06/08/99/586060899.db2.gz WBHMSRFCMLQGCK-JTQLQIEISA-N 1 2 231.259 0.639 20 30 BCEDLO CO[C@H](C)C[N@H+](C)Cn1cccc(C#N)c1=O ZINC000795751797 586091776 /nfs/dbraw/zinc/09/17/76/586091776.db2.gz ZJUYZHTXAUHWKG-SNVBAGLBSA-N 1 2 235.287 0.644 20 30 BCEDLO CO[C@H](C)C[N@@H+](C)Cn1cccc(C#N)c1=O ZINC000795751797 586091777 /nfs/dbraw/zinc/09/17/77/586091777.db2.gz ZJUYZHTXAUHWKG-SNVBAGLBSA-N 1 2 235.287 0.644 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)c2[nH]ccc2C)CC1 ZINC000797873210 586133588 /nfs/dbraw/zinc/13/35/88/586133588.db2.gz BMIILGACONPTJA-UHFFFAOYSA-N 1 2 231.299 0.714 20 30 BCEDLO C#CCC[C@@H](O)CNC(=O)Nc1cc[nH+]cc1C ZINC000799223900 586167667 /nfs/dbraw/zinc/16/76/67/586167667.db2.gz LUDJCPBLVREOCC-LLVKDONJSA-N 1 2 247.298 0.708 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CC[C@H](C(=O)OC)[C@H]1C ZINC000800380238 586212529 /nfs/dbraw/zinc/21/25/29/586212529.db2.gz MRRCPLDPKZKNHL-KXUCPTDWSA-N 1 2 241.287 0.597 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CC[C@H](C(=O)OC)[C@H]1C ZINC000800380238 586212530 /nfs/dbraw/zinc/21/25/30/586212530.db2.gz MRRCPLDPKZKNHL-KXUCPTDWSA-N 1 2 241.287 0.597 20 30 BCEDLO CC#CC(=O)N1CCN(Cc2[nH+]ccn2C)CC1 ZINC000801152305 586243376 /nfs/dbraw/zinc/24/33/76/586243376.db2.gz PCJICEHOEVIGQN-UHFFFAOYSA-N 1 2 246.314 0.088 20 30 BCEDLO CC#CC(=O)N1CC(Oc2cc[nH+]cc2)C1 ZINC000801149474 586243394 /nfs/dbraw/zinc/24/33/94/586243394.db2.gz MXFCAQBEMBXYGK-UHFFFAOYSA-N 1 2 216.240 0.695 20 30 BCEDLO CC#CC(=O)N1CCn2cc(C)[nH+]c2C1 ZINC000801188320 586247376 /nfs/dbraw/zinc/24/73/76/586247376.db2.gz XNEUDIHXYYGILK-UHFFFAOYSA-N 1 2 203.245 0.557 20 30 BCEDLO C#CCCNC(=O)Nc1cc[nH+]cc1N(C)C ZINC000801921364 586277210 /nfs/dbraw/zinc/27/72/10/586277210.db2.gz ABYLVZYHNHVMDX-UHFFFAOYSA-N 1 2 232.287 0.714 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1CC[S@](=O)[C@H](C)[C@@H]1C ZINC000801922345 586277272 /nfs/dbraw/zinc/27/72/72/586277272.db2.gz IRLJOOXJJQTFMY-IDYSPNNHSA-N 1 2 244.360 0.756 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1CC[S@](=O)[C@H](C)[C@@H]1C ZINC000801922345 586277275 /nfs/dbraw/zinc/27/72/75/586277275.db2.gz IRLJOOXJJQTFMY-IDYSPNNHSA-N 1 2 244.360 0.756 20 30 BCEDLO C[C@@H](C#N)OCC[N@@H+]1CCOCC12CC2 ZINC000801981582 586285379 /nfs/dbraw/zinc/28/53/79/586285379.db2.gz YFNHATIJGWAQLL-JTQLQIEISA-N 1 2 210.277 0.780 20 30 BCEDLO C=CCN1CCN(C[N@@H+](C)CCOC)C1=O ZINC000839976637 586310013 /nfs/dbraw/zinc/31/00/13/586310013.db2.gz ZQCZGWGZUSIRBU-UHFFFAOYSA-N 1 2 227.308 0.446 20 30 BCEDLO C=CCN1CCN(C[N@H+](C)CCOC)C1=O ZINC000839976637 586310016 /nfs/dbraw/zinc/31/00/16/586310016.db2.gz ZQCZGWGZUSIRBU-UHFFFAOYSA-N 1 2 227.308 0.446 20 30 BCEDLO CNc1[nH+]cnc2c1cnn2CCO[C@H](C)C#N ZINC000802733795 586312079 /nfs/dbraw/zinc/31/20/79/586312079.db2.gz YFVXIVANAWGVMJ-MRVPVSSYSA-N 1 2 246.274 0.797 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N1CCn2nccc21 ZINC000803660135 586367915 /nfs/dbraw/zinc/36/79/15/586367915.db2.gz WASSUZVNVOQUKP-NSHDSACASA-N 1 2 244.298 0.327 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N1CCn2nccc21 ZINC000803660135 586367917 /nfs/dbraw/zinc/36/79/17/586367917.db2.gz WASSUZVNVOQUKP-NSHDSACASA-N 1 2 244.298 0.327 20 30 BCEDLO C#CCC(CC#C)C(=O)OCC[NH+]1CCOCC1 ZINC000803701621 586370185 /nfs/dbraw/zinc/37/01/85/586370185.db2.gz ZKYZLWWQFAKLLK-UHFFFAOYSA-N 1 2 249.310 0.525 20 30 BCEDLO CC[C@](C)(C#N)C(=O)OCC[NH+]1CCOCC1 ZINC000803788052 586375123 /nfs/dbraw/zinc/37/51/23/586375123.db2.gz LRAZRBAKKMMTLA-GFCCVEGCSA-N 1 2 240.303 0.802 20 30 BCEDLO C=CC[N@@H+](C)CN1C(=O)CC2(CCC2)C1=O ZINC000840046572 586396204 /nfs/dbraw/zinc/39/62/04/586396204.db2.gz FMFHYBDDFGYJGW-UHFFFAOYSA-N 1 2 222.288 0.991 20 30 BCEDLO C=CC[N@H+](C)CN1C(=O)CC2(CCC2)C1=O ZINC000840046572 586396207 /nfs/dbraw/zinc/39/62/07/586396207.db2.gz FMFHYBDDFGYJGW-UHFFFAOYSA-N 1 2 222.288 0.991 20 30 BCEDLO O=C(NO)[C@@H]1COCC[N@@H+]1C1CCCC1 ZINC000806397641 586411786 /nfs/dbraw/zinc/41/17/86/586411786.db2.gz XBAFHFMMEFCWPF-VIFPVBQESA-N 1 2 214.265 0.135 20 30 BCEDLO O=C(NO)[C@@H]1COCC[N@H+]1C1CCCC1 ZINC000806397641 586411788 /nfs/dbraw/zinc/41/17/88/586411788.db2.gz XBAFHFMMEFCWPF-VIFPVBQESA-N 1 2 214.265 0.135 20 30 BCEDLO C#C[C@H](NC(=O)Cc1c[nH+]cn1C)[C@@H]1CCCO1 ZINC000807273423 586431584 /nfs/dbraw/zinc/43/15/84/586431584.db2.gz SLHIKFLFCZKKLE-RYUDHWBXSA-N 1 2 247.298 0.260 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1CCCc2occc2C1 ZINC000808797541 586490111 /nfs/dbraw/zinc/49/01/11/586490111.db2.gz WJORWHBPEPHWPJ-UHFFFAOYSA-N 1 2 232.283 0.777 20 30 BCEDLO C#CCNC(=O)C[N@H+]1CCCc2occc2C1 ZINC000808797541 586490112 /nfs/dbraw/zinc/49/01/12/586490112.db2.gz WJORWHBPEPHWPJ-UHFFFAOYSA-N 1 2 232.283 0.777 20 30 BCEDLO N#CC[C@@H](O)C[N@@H+]1CCC[C@@H](c2ccn[nH]2)C1 ZINC000809571779 586507079 /nfs/dbraw/zinc/50/70/79/586507079.db2.gz BSDSJOPBOWVCGK-GHMZBOCLSA-N 1 2 234.303 0.864 20 30 BCEDLO N#CC[C@@H](O)C[N@H+]1CCC[C@@H](c2ccn[nH]2)C1 ZINC000809571779 586507080 /nfs/dbraw/zinc/50/70/80/586507080.db2.gz BSDSJOPBOWVCGK-GHMZBOCLSA-N 1 2 234.303 0.864 20 30 BCEDLO CON=CC(=O)NCc1[nH+]ccn1CC(C)C ZINC000809692685 586513526 /nfs/dbraw/zinc/51/35/26/586513526.db2.gz DLJUXZOZARTQFZ-UHFFFAOYSA-N 1 2 238.291 0.788 20 30 BCEDLO N#Cc1csc(C[N@H+]2C[C@@H]3C[C@]3(CO)C2)n1 ZINC000811493866 586560136 /nfs/dbraw/zinc/56/01/36/586560136.db2.gz NRVUQLAMBWSPOF-GZMMTYOYSA-N 1 2 235.312 0.829 20 30 BCEDLO N#Cc1csc(C[N@@H+]2C[C@@H]3C[C@]3(CO)C2)n1 ZINC000811493866 586560137 /nfs/dbraw/zinc/56/01/37/586560137.db2.gz NRVUQLAMBWSPOF-GZMMTYOYSA-N 1 2 235.312 0.829 20 30 BCEDLO C#C[C@H](C)NC(=O)NCC[N@@H+]1CCO[C@@H](C)C1 ZINC000812020955 586569478 /nfs/dbraw/zinc/56/94/78/586569478.db2.gz POBJNFIJSWWZTD-QWRGUYRKSA-N 1 2 239.319 0.028 20 30 BCEDLO C#C[C@H](C)NC(=O)NCC[N@H+]1CCO[C@@H](C)C1 ZINC000812020955 586569479 /nfs/dbraw/zinc/56/94/79/586569479.db2.gz POBJNFIJSWWZTD-QWRGUYRKSA-N 1 2 239.319 0.028 20 30 BCEDLO Cn1cc(C=[NH+]N[C@H]2CCSC2)c(=O)[nH]1 ZINC000814229437 586618585 /nfs/dbraw/zinc/61/85/85/586618585.db2.gz YJRQTLQLTDWIAA-QMMMGPOBSA-N 1 2 226.305 0.555 20 30 BCEDLO C=C[C@H](O)C(=O)OCc1cc[nH+]c(N(C)C)c1 ZINC000814551827 586625185 /nfs/dbraw/zinc/62/51/85/586625185.db2.gz XPIQJJZPUVEKCL-JTQLQIEISA-N 1 2 236.271 0.738 20 30 BCEDLO CN(C)c1ncc(C=[NH+]Nc2cnccn2)cn1 ZINC000814797046 586634834 /nfs/dbraw/zinc/63/48/34/586634834.db2.gz BXAUHXJHUWIQAM-UHFFFAOYSA-N 1 2 243.274 0.779 20 30 BCEDLO COc1ccc(N[NH+]=Cc2cnn(C)c2N)nc1 ZINC000814907887 586648468 /nfs/dbraw/zinc/64/84/68/586648468.db2.gz BYGMTDPEZKGTDY-UHFFFAOYSA-N 1 2 246.274 0.852 20 30 BCEDLO CC(=NNC[C@@H](C)O)c1cn(C)c(C)[nH+]1 ZINC000814965936 586661588 /nfs/dbraw/zinc/66/15/88/586661588.db2.gz QBUCSOBXAMZWAW-SSDOTTSWSA-N 1 2 210.281 0.423 20 30 BCEDLO C=CCOCC[N@H+]1CC(=O)N(C)C[C@@H]1C ZINC000815099212 586666874 /nfs/dbraw/zinc/66/68/74/586666874.db2.gz RXULVPFAGRHTPT-JTQLQIEISA-N 1 2 212.293 0.352 20 30 BCEDLO C=CCOCC[N@@H+]1CC(=O)N(C)C[C@@H]1C ZINC000815099212 586666875 /nfs/dbraw/zinc/66/68/75/586666875.db2.gz RXULVPFAGRHTPT-JTQLQIEISA-N 1 2 212.293 0.352 20 30 BCEDLO CC#CC[N@H+](C)CC(=O)NCc1ccccn1 ZINC000815283504 586677426 /nfs/dbraw/zinc/67/74/26/586677426.db2.gz LKVGXMAFRMEEDG-UHFFFAOYSA-N 1 2 231.299 0.653 20 30 BCEDLO CC#CC[N@@H+](C)CC(=O)NCc1ccccn1 ZINC000815283504 586677428 /nfs/dbraw/zinc/67/74/28/586677428.db2.gz LKVGXMAFRMEEDG-UHFFFAOYSA-N 1 2 231.299 0.653 20 30 BCEDLO C#C[C@@H](C)NC(=O)N[C@@H]1CCn2cc[nH+]c21 ZINC000820400955 587046335 /nfs/dbraw/zinc/04/63/35/587046335.db2.gz SVGLYHSCJNWAAY-RKDXNWHRSA-N 1 2 218.260 0.649 20 30 BCEDLO CN(C)c1cc[nH+]cc1C=[NH+]NCCC(=O)[O-] ZINC000820554233 587054460 /nfs/dbraw/zinc/05/44/60/587054460.db2.gz JIJZQSBXJGXSJX-UHFFFAOYSA-N 1 2 236.275 0.546 20 30 BCEDLO C=CCC[C@@H](CO)NC(=O)/C=C/c1cn(C)c[nH+]1 ZINC000821969747 587148412 /nfs/dbraw/zinc/14/84/12/587148412.db2.gz CINBMEVNYHLVID-SYTKJHMZSA-N 1 2 249.314 0.877 20 30 BCEDLO C=CCC[C@H](CO)NC(=O)/C=C\c1cn(C)c[nH+]1 ZINC000821969748 587148431 /nfs/dbraw/zinc/14/84/31/587148431.db2.gz CINBMEVNYHLVID-ZHRWSRJISA-N 1 2 249.314 0.877 20 30 BCEDLO CCN(C[C@H](C)C#N)C(=O)Cc1[nH]cc[nH+]1 ZINC000822417022 587167014 /nfs/dbraw/zinc/16/70/14/587167014.db2.gz DTPRMPXSHUSFKC-SECBINFHSA-N 1 2 220.276 0.960 20 30 BCEDLO CCc1c[nH]c(CC(=O)NCCC#N)[nH+]1 ZINC000822501602 587172455 /nfs/dbraw/zinc/17/24/55/587172455.db2.gz CUALWOMTSISVSL-UHFFFAOYSA-N 1 2 206.249 0.544 20 30 BCEDLO CCC(=O)N1CC[N@H+](CCO[C@@H](C)C#N)C1 ZINC000823497626 587227686 /nfs/dbraw/zinc/22/76/86/587227686.db2.gz IELVUBZJDQOUKL-JTQLQIEISA-N 1 2 225.292 0.427 20 30 BCEDLO CCC(=O)N1CC[N@@H+](CCO[C@@H](C)C#N)C1 ZINC000823497626 587227687 /nfs/dbraw/zinc/22/76/87/587227687.db2.gz IELVUBZJDQOUKL-JTQLQIEISA-N 1 2 225.292 0.427 20 30 BCEDLO C=C(Br)CNC(=O)Cc1[nH]cc[nH+]1 ZINC000823961993 587247227 /nfs/dbraw/zinc/24/72/27/587247227.db2.gz NSIHZTVKIXKVQI-UHFFFAOYSA-N 1 2 244.092 0.977 20 30 BCEDLO C#CC[NH+](CC#C)Cc1cnn2c1CCC2 ZINC000824826385 587289004 /nfs/dbraw/zinc/28/90/04/587289004.db2.gz ZFEDACPWNLMTAV-UHFFFAOYSA-N 1 2 213.284 0.898 20 30 BCEDLO C=C1CN(C(=O)/C=C/c2cn(C)c[nH+]2)C1 ZINC000825129011 587305937 /nfs/dbraw/zinc/30/59/37/587305937.db2.gz ARZALSIPGYOIPD-ONEGZZNKSA-N 1 2 203.245 0.832 20 30 BCEDLO C#C[C@@H](C)[NH2+]Cc1cn(CCC=C)nn1 ZINC000825878289 587343528 /nfs/dbraw/zinc/34/35/28/587343528.db2.gz IDHUKZQTTRKAGJ-SNVBAGLBSA-N 1 2 204.277 0.966 20 30 BCEDLO CC(C)C#CC(=O)NCc1[nH+]ccn1C ZINC000826017180 587348457 /nfs/dbraw/zinc/34/84/57/587348457.db2.gz PDJVPADHZCKUIB-UHFFFAOYSA-N 1 2 205.261 0.696 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)C2CC3(CC3)C2)CC1 ZINC000827519720 587385602 /nfs/dbraw/zinc/38/56/02/587385602.db2.gz TWFOXGXOVXNULI-UHFFFAOYSA-N 1 2 232.327 0.954 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)c2cn(CC)cn2)CC1 ZINC000827518783 587385746 /nfs/dbraw/zinc/38/57/46/587385746.db2.gz DXFHFPIBVCVYER-UHFFFAOYSA-N 1 2 246.314 0.294 20 30 BCEDLO C#CC[C@H](COC)NC(=O)/C=C\c1cn(C)c[nH+]1 ZINC000827724027 587399355 /nfs/dbraw/zinc/39/93/55/587399355.db2.gz WPCBQNKAQPTNLD-ZHRWSRJISA-N 1 2 247.298 0.588 20 30 BCEDLO N#Cc1cnccc1C[N@H+]1C[C@@H]2C[C@]2(CO)C1 ZINC000828389159 587439262 /nfs/dbraw/zinc/43/92/62/587439262.db2.gz GLAYKFJWAGQQTA-QWHCGFSZSA-N 1 2 229.283 0.767 20 30 BCEDLO N#Cc1cnccc1C[N@@H+]1C[C@@H]2C[C@]2(CO)C1 ZINC000828389159 587439263 /nfs/dbraw/zinc/43/92/63/587439263.db2.gz GLAYKFJWAGQQTA-QWHCGFSZSA-N 1 2 229.283 0.767 20 30 BCEDLO N#Cc1cnccc1C[N@H+]1CCCN(C=O)CC1 ZINC000828565400 587450823 /nfs/dbraw/zinc/45/08/23/587450823.db2.gz BVVWOFURDIMEQA-UHFFFAOYSA-N 1 2 244.298 0.617 20 30 BCEDLO N#Cc1cnccc1C[N@@H+]1CCCN(C=O)CC1 ZINC000828565400 587450824 /nfs/dbraw/zinc/45/08/24/587450824.db2.gz BVVWOFURDIMEQA-UHFFFAOYSA-N 1 2 244.298 0.617 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1cnns1)[C@@H]1CCCO1 ZINC000828954066 587475538 /nfs/dbraw/zinc/47/55/38/587475538.db2.gz ODQMBMMVWAOVGG-ZJUUUORDSA-N 1 2 223.301 0.809 20 30 BCEDLO C=C(C)C[C@H](CO)NC(=O)/C=C\c1cn(C)c[nH+]1 ZINC000829529405 587502394 /nfs/dbraw/zinc/50/23/94/587502394.db2.gz DFUKQHNFHZVMQX-QMAVJUDZSA-N 1 2 249.314 0.877 20 30 BCEDLO CCn1nc(C)c(C[N@@H+]2CC[C@](O)(CC#N)C2)n1 ZINC000830006428 587531770 /nfs/dbraw/zinc/53/17/70/587531770.db2.gz JMMMTLYXOIKHDH-GFCCVEGCSA-N 1 2 249.318 0.457 20 30 BCEDLO CCn1nc(C)c(C[N@H+]2CC[C@](O)(CC#N)C2)n1 ZINC000830006428 587531771 /nfs/dbraw/zinc/53/17/71/587531771.db2.gz JMMMTLYXOIKHDH-GFCCVEGCSA-N 1 2 249.318 0.457 20 30 BCEDLO CC(C)[N@H+](CC(=O)NCCC#N)C1COC1 ZINC000830217529 587541466 /nfs/dbraw/zinc/54/14/66/587541466.db2.gz MNFFUJXXKTXEEO-UHFFFAOYSA-N 1 2 225.292 0.125 20 30 BCEDLO CC(C)[N@@H+](CC(=O)NCCC#N)C1COC1 ZINC000830217529 587541468 /nfs/dbraw/zinc/54/14/68/587541468.db2.gz MNFFUJXXKTXEEO-UHFFFAOYSA-N 1 2 225.292 0.125 20 30 BCEDLO C#CC1CC[NH+](Cc2n[nH]c(=O)[nH]2)CC1 ZINC000830345787 587546974 /nfs/dbraw/zinc/54/69/74/587546974.db2.gz SRNMBYFBOQLARU-UHFFFAOYSA-N 1 2 206.249 0.356 20 30 BCEDLO C#CCNC(=O)C[N@H+]1C[C@H](C)OC2(CCC2)C1 ZINC000830703015 587564185 /nfs/dbraw/zinc/56/41/85/587564185.db2.gz KYMNXXBUUPQGCB-NSHDSACASA-N 1 2 236.315 0.379 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1C[C@H](C)OC2(CCC2)C1 ZINC000830703015 587564186 /nfs/dbraw/zinc/56/41/86/587564186.db2.gz KYMNXXBUUPQGCB-NSHDSACASA-N 1 2 236.315 0.379 20 30 BCEDLO C#CCNC(=O)C[N@H+]1C[C@@H](C)OC2(CCC2)C1 ZINC000830703014 587564266 /nfs/dbraw/zinc/56/42/66/587564266.db2.gz KYMNXXBUUPQGCB-LLVKDONJSA-N 1 2 236.315 0.379 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1C[C@@H](C)OC2(CCC2)C1 ZINC000830703014 587564267 /nfs/dbraw/zinc/56/42/67/587564267.db2.gz KYMNXXBUUPQGCB-LLVKDONJSA-N 1 2 236.315 0.379 20 30 BCEDLO C=C[C@H](O)C(=O)N1CCC[C@H]1c1[nH]cc[nH+]1 ZINC000831607401 587623172 /nfs/dbraw/zinc/62/31/72/587623172.db2.gz NIXZPPXZJHOZNZ-IUCAKERBSA-N 1 2 221.260 0.620 20 30 BCEDLO CC(C)C#CC(=O)N[C@@H]1CCn2cc[nH+]c2C1 ZINC000832517247 587664541 /nfs/dbraw/zinc/66/45/41/587664541.db2.gz GMIWBFSSYMFDAY-LLVKDONJSA-N 1 2 231.299 0.974 20 30 BCEDLO CNC(=S)NN=C1CCCc2[nH+]c(N)ccc21 ZINC000834916826 587770930 /nfs/dbraw/zinc/77/09/30/587770930.db2.gz NAUNKYVYNOAFHK-UHFFFAOYSA-N 1 2 249.343 0.798 20 30 BCEDLO C#CCO[C@@H](C)C(=O)OCCn1cc[nH+]c1 ZINC000835350280 587797906 /nfs/dbraw/zinc/79/79/06/587797906.db2.gz OZASULJBQNAORZ-JTQLQIEISA-N 1 2 222.244 0.465 20 30 BCEDLO C#CCO[C@H](C)C(=O)OCCn1cc[nH+]c1 ZINC000835350281 587798060 /nfs/dbraw/zinc/79/80/60/587798060.db2.gz OZASULJBQNAORZ-SNVBAGLBSA-N 1 2 222.244 0.465 20 30 BCEDLO CCOCCON=C(N)C[NH+]1CCSCC1 ZINC000121482585 587911038 /nfs/dbraw/zinc/91/10/38/587911038.db2.gz DNOAFKYNZDCCPI-UHFFFAOYSA-N 1 2 247.364 0.361 20 30 BCEDLO C=C(C)CN(C)C(=O)[C@H](O)c1c[nH+]c[nH]1 ZINC000867255192 587949239 /nfs/dbraw/zinc/94/92/39/587949239.db2.gz ZYUKHQJMDCVTMM-SECBINFHSA-N 1 2 209.249 0.478 20 30 BCEDLO Nc1nc(N)c(C=NO[C@H]2CCCCO2)c[nH+]1 ZINC000842529823 588033700 /nfs/dbraw/zinc/03/37/00/588033700.db2.gz BPKKOSFWTHYOCW-QMMMGPOBSA-N 1 2 237.263 0.518 20 30 BCEDLO Nc1nc(N)c(C=NOCC2CC2)c[nH+]1 ZINC000842532863 588035053 /nfs/dbraw/zinc/03/50/53/588035053.db2.gz DVWBACBLJZAPMS-UHFFFAOYSA-N 1 2 207.237 0.402 20 30 BCEDLO C#C[C@H]([NH2+]Cc1cncnc1OC)[C@H]1CCCO1 ZINC000842700496 588053780 /nfs/dbraw/zinc/05/37/80/588053780.db2.gz ZTQNTEISYSCUJY-NWDGAFQWSA-N 1 2 247.298 0.756 20 30 BCEDLO N#CCCCNC(=O)/C=C\C[NH+]1CCOCC1 ZINC000867343170 588157558 /nfs/dbraw/zinc/15/75/58/588157558.db2.gz AMRWRTMYVWDTPO-ARJAWSKDSA-N 1 2 237.303 0.295 20 30 BCEDLO C/C=C(/C)C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000844529727 588200787 /nfs/dbraw/zinc/20/07/87/588200787.db2.gz VRQLCYSHYOQUDD-DHHDDZJSSA-N 1 2 209.293 0.913 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)[C@@H]1CC1(C)C ZINC000844529943 588200824 /nfs/dbraw/zinc/20/08/24/588200824.db2.gz YGQPYEWVYPQKEN-CABZTGNLSA-N 1 2 223.320 0.993 20 30 BCEDLO CC(C)=CC(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000844530010 588200860 /nfs/dbraw/zinc/20/08/60/588200860.db2.gz ZNZQIRFGFHGYBO-LLVKDONJSA-N 1 2 209.293 0.913 20 30 BCEDLO CCONC(=O)C[NH2+]CC(C)(C)CCC#N ZINC000846089185 588256318 /nfs/dbraw/zinc/25/63/18/588256318.db2.gz PDZYJRGZUFYTSD-UHFFFAOYSA-N 1 2 227.308 0.974 20 30 BCEDLO C#CCOCCC(=O)NC(C)(C)c1[nH]cc[nH+]1 ZINC000846244469 588262522 /nfs/dbraw/zinc/26/25/22/588262522.db2.gz JIPYCCUIVDZXPU-UHFFFAOYSA-N 1 2 235.287 0.801 20 30 BCEDLO CCN1C[C@H](C[N@H+](C)C[C@@H](C)C#N)OC1=O ZINC000846794718 588288278 /nfs/dbraw/zinc/28/82/78/588288278.db2.gz YBEAJFWIFYOJSQ-UWVGGRQHSA-N 1 2 225.292 0.919 20 30 BCEDLO CCN1C[C@H](C[N@@H+](C)C[C@@H](C)C#N)OC1=O ZINC000846794718 588288279 /nfs/dbraw/zinc/28/82/79/588288279.db2.gz YBEAJFWIFYOJSQ-UWVGGRQHSA-N 1 2 225.292 0.919 20 30 BCEDLO CC1(C#N)CN(C(=O)Cc2[nH]cc[nH+]2)C1 ZINC000846949404 588298426 /nfs/dbraw/zinc/29/84/26/588298426.db2.gz BLLJZAYERXZYDO-UHFFFAOYSA-N 1 2 204.233 0.324 20 30 BCEDLO CC[C@@H](CC#N)[NH2+]CC(=O)NCc1ccccn1 ZINC000846990180 588300711 /nfs/dbraw/zinc/30/07/11/588300711.db2.gz BGMABAJHSNOLDT-NSHDSACASA-N 1 2 246.314 0.980 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)CCCCC#N)CC1 ZINC000847489951 588314998 /nfs/dbraw/zinc/31/49/98/588314998.db2.gz WDPWABDGAOUWNI-UHFFFAOYSA-N 1 2 233.315 0.848 20 30 BCEDLO C[C@H]1CC(NC(=O)C[NH+]2CC(C)(C)C2)=NO1 ZINC000847623937 588319023 /nfs/dbraw/zinc/31/90/23/588319023.db2.gz HNNDDFMZXJPGCJ-QMMMGPOBSA-N 1 2 225.292 0.567 20 30 BCEDLO C=CCONC(=O)[C@H](C)Cc1c[nH+]c[nH]1 ZINC000848200371 588365862 /nfs/dbraw/zinc/36/58/62/588365862.db2.gz KQKIQNCOVHCLQD-MRVPVSSYSA-N 1 2 209.249 0.822 20 30 BCEDLO C=CCONC(=O)[C@H](C)Cc1c[nH]c[nH+]1 ZINC000848200371 588365864 /nfs/dbraw/zinc/36/58/64/588365864.db2.gz KQKIQNCOVHCLQD-MRVPVSSYSA-N 1 2 209.249 0.822 20 30 BCEDLO C#CCOCCC(=O)N[C@H](C)c1[nH]cc[nH+]1 ZINC000848387199 588375773 /nfs/dbraw/zinc/37/57/73/588375773.db2.gz NAWRGLQXTONIPB-SECBINFHSA-N 1 2 221.260 0.627 20 30 BCEDLO c1cn(CCCN=NC2CCOC2)c[nH+]1 ZINC000848418837 588382320 /nfs/dbraw/zinc/38/23/20/588382320.db2.gz WAQPXXODHNKEPA-UHFFFAOYSA-N 1 2 208.265 0.639 20 30 BCEDLO C#CCOCC[NH+]1CCN(C(C)C)CC1 ZINC000851719908 588616769 /nfs/dbraw/zinc/61/67/69/588616769.db2.gz VPPQKQJJRSHHQW-UHFFFAOYSA-N 1 2 210.321 0.662 20 30 BCEDLO C#CCOCC[N@@H+](C)[C@H](C)C(=O)OC(C)C ZINC000851810839 588632884 /nfs/dbraw/zinc/63/28/84/588632884.db2.gz OABWHDKJOFTIEJ-LLVKDONJSA-N 1 2 227.304 0.908 20 30 BCEDLO C#CCOCC[N@H+](C)[C@H](C)C(=O)OC(C)C ZINC000851810839 588632885 /nfs/dbraw/zinc/63/28/85/588632885.db2.gz OABWHDKJOFTIEJ-LLVKDONJSA-N 1 2 227.304 0.908 20 30 BCEDLO C#CCOCC[N@@H+]1C[C@H](C)[S@@](=O)[C@@H](CC)C1 ZINC000852039809 588657011 /nfs/dbraw/zinc/65/70/11/588657011.db2.gz HDGGOIXJORZZIC-MQIPJXDCSA-N 1 2 243.372 0.868 20 30 BCEDLO C#CCOCC[N@H+]1C[C@H](C)[S@@](=O)[C@@H](CC)C1 ZINC000852039809 588657012 /nfs/dbraw/zinc/65/70/12/588657012.db2.gz HDGGOIXJORZZIC-MQIPJXDCSA-N 1 2 243.372 0.868 20 30 BCEDLO CC#CC[NH+]1CCN(c2cc(F)ncn2)CC1 ZINC000852131026 588665862 /nfs/dbraw/zinc/66/58/62/588665862.db2.gz NPPRHPHUPHSHFT-UHFFFAOYSA-N 1 2 234.278 0.761 20 30 BCEDLO C#C[C@@H](CC)NC(=O)N(C)Cc1c[nH+]c[nH]1 ZINC000852276577 588675368 /nfs/dbraw/zinc/67/53/68/588675368.db2.gz APNKVDWTSBMJMB-VIFPVBQESA-N 1 2 220.276 0.963 20 30 BCEDLO C#C[C@@H](CC)NC(=O)N(C)Cc1c[nH]c[nH+]1 ZINC000852276577 588675369 /nfs/dbraw/zinc/67/53/69/588675369.db2.gz APNKVDWTSBMJMB-VIFPVBQESA-N 1 2 220.276 0.963 20 30 BCEDLO N#C[C@@]1(c2ccccn2)CCC[N@@H+](CCO)C1 ZINC000852328806 588678792 /nfs/dbraw/zinc/67/87/92/588678792.db2.gz NEYKZUOURQLMMN-ZDUSSCGKSA-N 1 2 231.299 0.931 20 30 BCEDLO N#C[C@@]1(c2ccccn2)CCC[N@H+](CCO)C1 ZINC000852328806 588678793 /nfs/dbraw/zinc/67/87/93/588678793.db2.gz NEYKZUOURQLMMN-ZDUSSCGKSA-N 1 2 231.299 0.931 20 30 BCEDLO C[C@]1(C#N)CC[N@@H+]([C@H]2CCC(=O)NC2=O)C1 ZINC000852687880 588696483 /nfs/dbraw/zinc/69/64/83/588696483.db2.gz WWGCQKWJYNYGET-GZMMTYOYSA-N 1 2 221.260 0.027 20 30 BCEDLO C[C@]1(C#N)CC[N@H+]([C@H]2CCC(=O)NC2=O)C1 ZINC000852687880 588696484 /nfs/dbraw/zinc/69/64/84/588696484.db2.gz WWGCQKWJYNYGET-GZMMTYOYSA-N 1 2 221.260 0.027 20 30 BCEDLO C#CCOCC[N@@H+]1CCc2nccnc2C1 ZINC000852698566 588696825 /nfs/dbraw/zinc/69/68/25/588696825.db2.gz UZRRTHPFVUZOMR-UHFFFAOYSA-N 1 2 217.272 0.485 20 30 BCEDLO C#CCOCC[N@H+]1CCc2nccnc2C1 ZINC000852698566 588696826 /nfs/dbraw/zinc/69/68/26/588696826.db2.gz UZRRTHPFVUZOMR-UHFFFAOYSA-N 1 2 217.272 0.485 20 30 BCEDLO C#CCC[N@@H+](CCOC)Cc1cnnn1CC ZINC000852748776 588699393 /nfs/dbraw/zinc/69/93/93/588699393.db2.gz GPUGOWNZRKHDLM-UHFFFAOYSA-N 1 2 236.319 0.770 20 30 BCEDLO C#CCC[N@H+](CCOC)Cc1cnnn1CC ZINC000852748776 588699394 /nfs/dbraw/zinc/69/93/94/588699394.db2.gz GPUGOWNZRKHDLM-UHFFFAOYSA-N 1 2 236.319 0.770 20 30 BCEDLO C#CC[C@H](NCc1[nH]c(C)c(C)[nH+]1)C(=O)OC ZINC000862390751 589208046 /nfs/dbraw/zinc/20/80/46/589208046.db2.gz CFKZFHLCZORMBI-JTQLQIEISA-N 1 2 235.287 0.681 20 30 BCEDLO C#C[C@H]1COCCN1Cc1[nH]c(C)c(C)[nH+]1 ZINC000862393393 589208314 /nfs/dbraw/zinc/20/83/14/589208314.db2.gz QSWRLHFQPNKUER-NSHDSACASA-N 1 2 219.288 0.861 20 30 BCEDLO Cc1[nH+]cc(C=NN2CCOC2=O)n1C ZINC000863160751 589264917 /nfs/dbraw/zinc/26/49/17/589264917.db2.gz AJTNFVLUKXZSBT-UHFFFAOYSA-N 1 2 208.221 0.515 20 30 BCEDLO CON(C)C(=O)[C@@H](C)[NH2+]C[C@H](C#N)CCC#N ZINC000863587571 589302435 /nfs/dbraw/zinc/30/24/35/589302435.db2.gz ZAYYZWAJBFLXTH-ZJUUUORDSA-N 1 2 238.291 0.428 20 30 BCEDLO C#CC[C@H](CCOC)NC(=O)Cn1cc[nH+]c1 ZINC000863781138 589317180 /nfs/dbraw/zinc/31/71/80/589317180.db2.gz JLXJPTOKVNZXTN-LLVKDONJSA-N 1 2 235.287 0.428 20 30 BCEDLO C#CC[C@H](CCOC)NC(=O)Cc1[nH]cc[nH+]1 ZINC000863781569 589317502 /nfs/dbraw/zinc/31/75/02/589317502.db2.gz NFJKBWUPCOFHNZ-SNVBAGLBSA-N 1 2 235.287 0.497 20 30 BCEDLO C#CC[C@@H](COC)NC(=O)Cc1c[nH+]cn1C ZINC000863802600 589319392 /nfs/dbraw/zinc/31/93/92/589319392.db2.gz OIPQRDZWBXCNMY-JTQLQIEISA-N 1 2 235.287 0.117 20 30 BCEDLO C#CC[C@H](COC)NC(=O)[C@H](C)Cc1c[nH+]c[nH]1 ZINC000863807004 589320728 /nfs/dbraw/zinc/32/07/28/589320728.db2.gz WKLFYWSGCAGNBX-GHMZBOCLSA-N 1 2 249.314 0.743 20 30 BCEDLO C#CC[C@H](COC)NC(=O)[C@H](C)Cc1c[nH]c[nH+]1 ZINC000863807004 589320730 /nfs/dbraw/zinc/32/07/30/589320730.db2.gz WKLFYWSGCAGNBX-GHMZBOCLSA-N 1 2 249.314 0.743 20 30 BCEDLO CC(C)=NNC(=S)NCC[NH+]1CCOCC1 ZINC000864094674 589344303 /nfs/dbraw/zinc/34/43/03/589344303.db2.gz QSIRCFQJQWDZQV-UHFFFAOYSA-N 1 2 244.364 0.179 20 30 BCEDLO CCN(C[C@H](C)C#N)C(=O)[C@H](O)c1c[nH+]c[nH]1 ZINC000864905013 589400506 /nfs/dbraw/zinc/40/05/06/589400506.db2.gz UKRVBNNLVHFFDP-PSASIEDQSA-N 1 2 236.275 0.451 20 30 BCEDLO C=CCNC(=O)C[NH2+]Cc1cn(C2CC2)cn1 ZINC000865522769 589442908 /nfs/dbraw/zinc/44/29/08/589442908.db2.gz XCCZBRIVBVUSCX-UHFFFAOYSA-N 1 2 234.303 0.610 20 30 BCEDLO C#C[C@H]([NH2+]Cc1cn(CCC)nn1)[C@@H]1CCCO1 ZINC000865532115 589443735 /nfs/dbraw/zinc/44/37/35/589443735.db2.gz SLXUVBNKTBTXNL-STQMWFEESA-N 1 2 248.330 0.959 20 30 BCEDLO C=CC[N@@H+](CC(=O)OCC)C[C@@H](C)CO ZINC000120721518 589461479 /nfs/dbraw/zinc/46/14/79/589461479.db2.gz XNJMZVYABCZCPK-SNVBAGLBSA-N 1 2 215.293 0.666 20 30 BCEDLO C=CC[N@H+](CC(=O)OCC)C[C@@H](C)CO ZINC000120721518 589461480 /nfs/dbraw/zinc/46/14/80/589461480.db2.gz XNJMZVYABCZCPK-SNVBAGLBSA-N 1 2 215.293 0.666 20 30 BCEDLO C#CC(C)(C)NC(=O)/C=C\C[NH+]1CCOCC1 ZINC000865835375 589463986 /nfs/dbraw/zinc/46/39/86/589463986.db2.gz XPPSRFALGMQYRM-WAYWQWQTSA-N 1 2 236.315 0.403 20 30 BCEDLO C=CCCCN(C)C(=O)[C@@H](O)c1c[nH+]c[nH]1 ZINC000865974357 589470833 /nfs/dbraw/zinc/47/08/33/589470833.db2.gz RRRHZEDRMNNCFG-JTQLQIEISA-N 1 2 223.276 0.868 20 30 BCEDLO Cc1cc(N2CCCN(C=O)CC2)c(C#N)c[nH+]1 ZINC000866128779 589477759 /nfs/dbraw/zinc/47/77/59/589477759.db2.gz WHZCCCKHYNWKPH-UHFFFAOYSA-N 1 2 244.298 0.930 20 30 BCEDLO C=CCCN(C)C(=O)/C=C\C[NH+]1CCOCC1 ZINC000867684979 589530504 /nfs/dbraw/zinc/53/05/04/589530504.db2.gz XPTLLBXELJRQIK-WAYWQWQTSA-N 1 2 238.331 0.909 20 30 BCEDLO C=CCN(CCOC)C(=O)[C@@H](O)c1c[nH+]c[nH]1 ZINC000867755187 589532918 /nfs/dbraw/zinc/53/29/18/589532918.db2.gz FJWCFSMZILACPZ-JTQLQIEISA-N 1 2 239.275 0.104 20 30 BCEDLO N#CC1(CNC(=O)/C=C\C[NH+]2CCOCC2)CC1 ZINC000867984755 589542313 /nfs/dbraw/zinc/54/23/13/589542313.db2.gz ONPOEBBLWGDRHA-UPHRSURJSA-N 1 2 249.314 0.295 20 30 BCEDLO C#C[C@@H](C)NC(=O)N(C)Cc1[nH]cc[nH+]1 ZINC000868515317 589561857 /nfs/dbraw/zinc/56/18/57/589561857.db2.gz XDWDXTFUGZNKNZ-MRVPVSSYSA-N 1 2 206.249 0.573 20 30 BCEDLO C#C[C@H](CC)NC(=O)N(C)Cc1[nH]cc[nH+]1 ZINC000868538141 589563207 /nfs/dbraw/zinc/56/32/07/589563207.db2.gz OJDQMFORXXXFNB-SECBINFHSA-N 1 2 220.276 0.963 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NCc1conc1C ZINC000868669666 589572175 /nfs/dbraw/zinc/57/21/75/589572175.db2.gz MXZHUMFEWVFCGV-LBPRGKRZSA-N 1 2 247.298 0.697 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NCc1conc1C ZINC000868669666 589572177 /nfs/dbraw/zinc/57/21/77/589572177.db2.gz MXZHUMFEWVFCGV-LBPRGKRZSA-N 1 2 247.298 0.697 20 30 BCEDLO C#CC[C@@H]1CCCN(C(=O)[C@@H](O)c2c[nH+]c[nH]2)C1 ZINC000869073275 589585879 /nfs/dbraw/zinc/58/58/79/589585879.db2.gz GPYFOHAQNRXFLY-PWSUYJOCSA-N 1 2 247.298 0.705 20 30 BCEDLO CC(C)(CO)CNN=Cc1c[nH]c2nc[nH+]cc12 ZINC000872370882 589923059 /nfs/dbraw/zinc/92/30/59/589923059.db2.gz DLSGJRQCPVVUDL-UHFFFAOYSA-N 1 2 247.302 0.852 20 30 BCEDLO C(=NN1CCC1)c1c[nH]c2nc[nH+]cc12 ZINC000872398982 589934813 /nfs/dbraw/zinc/93/48/13/589934813.db2.gz PVQXAOGZHHSUJI-UHFFFAOYSA-N 1 2 201.233 0.949 20 30 BCEDLO C#C[C@@H](CC)NC(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000875593769 590166199 /nfs/dbraw/zinc/16/61/99/590166199.db2.gz IEPMBKHVDLFOSJ-UWVGGRQHSA-N 1 2 232.287 0.519 20 30 BCEDLO C=CCONC(=O)N(C)Cc1[nH]cc[nH+]1 ZINC000875649199 590167384 /nfs/dbraw/zinc/16/73/84/590167384.db2.gz FBVLRCUABVTLNR-UHFFFAOYSA-N 1 2 210.237 0.669 20 30 BCEDLO C=C[C@@H](C)ONC(=O)NC[C@@H]1COCC[N@@H+]1C ZINC000875699967 590168840 /nfs/dbraw/zinc/16/88/40/590168840.db2.gz YBVOMSULWRPCCH-NXEZZACHSA-N 1 2 243.307 0.122 20 30 BCEDLO C=C[C@@H](C)ONC(=O)NC[C@@H]1COCC[N@H+]1C ZINC000875699967 590168841 /nfs/dbraw/zinc/16/88/41/590168841.db2.gz YBVOMSULWRPCCH-NXEZZACHSA-N 1 2 243.307 0.122 20 30 BCEDLO C#C[C@H](C)NC(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000875720438 590169453 /nfs/dbraw/zinc/16/94/53/590169453.db2.gz NBJMTOSWFZBNOK-DTWKUNHWSA-N 1 2 218.260 0.129 20 30 BCEDLO C#C[C@H](CCC)NC(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000875725125 590169779 /nfs/dbraw/zinc/16/97/79/590169779.db2.gz NYCKCMINWARUFM-GHMZBOCLSA-N 1 2 246.314 0.909 20 30 BCEDLO CC#CCN(C)C(=O)NCc1c[nH+]cn1C ZINC000876305803 590194186 /nfs/dbraw/zinc/19/41/86/590194186.db2.gz SQCVNQVBTOMDNH-UHFFFAOYSA-N 1 2 220.276 0.585 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)Cc1cn(C[C@H]2CCCO2)nn1 ZINC000877480031 590337619 /nfs/dbraw/zinc/33/76/19/590337619.db2.gz ILGPJRIQVKKQHK-DGCLKSJQSA-N 1 2 248.330 0.911 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)Cc1cn(C[C@H]2CCCO2)nn1 ZINC000877480031 590337621 /nfs/dbraw/zinc/33/76/21/590337621.db2.gz ILGPJRIQVKKQHK-DGCLKSJQSA-N 1 2 248.330 0.911 20 30 BCEDLO C#CC[C@H]([NH2+]C[C@@H](CCC)OC)C(=O)OC ZINC000877582686 590366432 /nfs/dbraw/zinc/36/64/32/590366432.db2.gz FGKQXTZUGRDDDU-MNOVXSKESA-N 1 2 227.304 0.956 20 30 BCEDLO C#CC[C@H]([NH2+]C[C@@](C)(CC)OC)C(=O)OC ZINC000877583038 590367231 /nfs/dbraw/zinc/36/72/31/590367231.db2.gz KTWJAABXUOXTRA-CMPLNLGQSA-N 1 2 227.304 0.956 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@@H+](CC)CC(=O)NCC ZINC000877920458 590447828 /nfs/dbraw/zinc/44/78/28/590447828.db2.gz NZHFFGRYLUPCSP-JTQLQIEISA-N 1 2 242.319 0.562 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@H+](CC)CC(=O)NCC ZINC000877920458 590447831 /nfs/dbraw/zinc/44/78/31/590447831.db2.gz NZHFFGRYLUPCSP-JTQLQIEISA-N 1 2 242.319 0.562 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@H+](CC)CC(=O)N(C)C ZINC000877957842 590457338 /nfs/dbraw/zinc/45/73/38/590457338.db2.gz DIUHTMIQCNPNQW-JTQLQIEISA-N 1 2 242.319 0.514 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@@H+](CC)CC(=O)N(C)C ZINC000877957842 590457340 /nfs/dbraw/zinc/45/73/40/590457340.db2.gz DIUHTMIQCNPNQW-JTQLQIEISA-N 1 2 242.319 0.514 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@H+](C)[C@H]1CCN(C)C1=O ZINC000878120931 590499651 /nfs/dbraw/zinc/49/96/51/590499651.db2.gz PPHNVGOKWAEMHM-UWVGGRQHSA-N 1 2 240.303 0.267 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@@H+](C)[C@H]1CCN(C)C1=O ZINC000878120931 590499653 /nfs/dbraw/zinc/49/96/53/590499653.db2.gz PPHNVGOKWAEMHM-UWVGGRQHSA-N 1 2 240.303 0.267 20 30 BCEDLO C=CC[C@H](C)N1CC[NH+](CC[S@@](C)=O)CC1 ZINC000878254937 590530031 /nfs/dbraw/zinc/53/00/31/590530031.db2.gz KCLOPXHCAQJXMA-BLLLJJGKSA-N 1 2 244.404 0.947 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)Nc1ccccn1 ZINC000878501835 590580208 /nfs/dbraw/zinc/58/02/08/590580208.db2.gz SUBKDSQMPCQCSI-UHFFFAOYSA-N 1 2 203.245 0.585 20 30 BCEDLO C#CC[N@H+](C)CC(=O)Nc1ccccn1 ZINC000878501835 590580209 /nfs/dbraw/zinc/58/02/09/590580209.db2.gz SUBKDSQMPCQCSI-UHFFFAOYSA-N 1 2 203.245 0.585 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)Nc1ccnn1CCC ZINC000878501891 590582114 /nfs/dbraw/zinc/58/21/14/590582114.db2.gz UXSKYDQLJVYYGF-UHFFFAOYSA-N 1 2 234.303 0.797 20 30 BCEDLO C#CC[N@H+](C)CC(=O)Nc1ccnn1CCC ZINC000878501891 590582116 /nfs/dbraw/zinc/58/21/16/590582116.db2.gz UXSKYDQLJVYYGF-UHFFFAOYSA-N 1 2 234.303 0.797 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@@H+]1CC[C@](F)(CO)C1 ZINC000878568293 590592851 /nfs/dbraw/zinc/59/28/51/590592851.db2.gz JPRCYEVVOGWNJU-GXSJLCMTSA-N 1 2 231.267 0.510 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@H+]1CC[C@](F)(CO)C1 ZINC000878568293 590592852 /nfs/dbraw/zinc/59/28/52/590592852.db2.gz JPRCYEVVOGWNJU-GXSJLCMTSA-N 1 2 231.267 0.510 20 30 BCEDLO C=CC[C@H]([NH2+][C@@H]1C[C@H](O)C1(C)C)C(=O)OC ZINC000878674188 590607399 /nfs/dbraw/zinc/60/73/99/590607399.db2.gz ZLNVJWDUUUBBCZ-AEJSXWLSSA-N 1 2 227.304 0.853 20 30 BCEDLO N#Cc1ccc(C[N@H+]2CCOC[C@H]2CC(N)=O)o1 ZINC000878692908 590610661 /nfs/dbraw/zinc/61/06/61/590610661.db2.gz GYXSSPXMXZGLDF-SECBINFHSA-N 1 2 249.270 0.227 20 30 BCEDLO N#Cc1ccc(C[N@@H+]2CCOC[C@H]2CC(N)=O)o1 ZINC000878692908 590610663 /nfs/dbraw/zinc/61/06/63/590610663.db2.gz GYXSSPXMXZGLDF-SECBINFHSA-N 1 2 249.270 0.227 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@@H+]1CC[C@H](NC(C)=O)C1 ZINC000878720575 590615682 /nfs/dbraw/zinc/61/56/82/590615682.db2.gz NGUIOJLGPURXJO-QWRGUYRKSA-N 1 2 240.303 0.315 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@H+]1CC[C@H](NC(C)=O)C1 ZINC000878720575 590615683 /nfs/dbraw/zinc/61/56/83/590615683.db2.gz NGUIOJLGPURXJO-QWRGUYRKSA-N 1 2 240.303 0.315 20 30 BCEDLO C[N@H+](Cc1ccc(C#N)o1)Cc1n[nH]c(=O)o1 ZINC000878726421 590617092 /nfs/dbraw/zinc/61/70/92/590617092.db2.gz PIOFRYCVXTWQBR-UHFFFAOYSA-N 1 2 234.215 0.872 20 30 BCEDLO C[N@@H+](Cc1ccc(C#N)o1)Cc1n[nH]c(=O)o1 ZINC000878726421 590617093 /nfs/dbraw/zinc/61/70/93/590617093.db2.gz PIOFRYCVXTWQBR-UHFFFAOYSA-N 1 2 234.215 0.872 20 30 BCEDLO C#CC[N@@H+](CCCS(C)(=O)=O)C1CSC1 ZINC000878912842 590648420 /nfs/dbraw/zinc/64/84/20/590648420.db2.gz REFHZLMNMNZHJF-UHFFFAOYSA-N 1 2 247.385 0.472 20 30 BCEDLO C#CC[N@H+](CCCS(C)(=O)=O)C1CSC1 ZINC000878912842 590648421 /nfs/dbraw/zinc/64/84/21/590648421.db2.gz REFHZLMNMNZHJF-UHFFFAOYSA-N 1 2 247.385 0.472 20 30 BCEDLO C#CC[N@@H+](CC(OC)OC)C1CSC1 ZINC000878910125 590646253 /nfs/dbraw/zinc/64/62/53/590646253.db2.gz OGARCFCRPBRZMJ-UHFFFAOYSA-N 1 2 215.318 0.656 20 30 BCEDLO C#CC[N@H+](CC(OC)OC)C1CSC1 ZINC000878910125 590646257 /nfs/dbraw/zinc/64/62/57/590646257.db2.gz OGARCFCRPBRZMJ-UHFFFAOYSA-N 1 2 215.318 0.656 20 30 BCEDLO C#CCN(Cc1cn(C)c[nH+]1)C1CSC1 ZINC000878910579 590646916 /nfs/dbraw/zinc/64/69/16/590646916.db2.gz XXPSSUVWLYEGET-UHFFFAOYSA-N 1 2 221.329 0.971 20 30 BCEDLO CC(C)CO[C@@H](C)C(N)=[NH+]OCCCO ZINC000127416157 590653535 /nfs/dbraw/zinc/65/35/35/590653535.db2.gz GEGXXEMPZHJVAX-VIFPVBQESA-N 1 2 218.297 0.719 20 30 BCEDLO NC(Cc1cccnc1)=[NH+]OCCCO ZINC000127426487 590656509 /nfs/dbraw/zinc/65/65/09/590656509.db2.gz QHCWXXQFOBCFAI-UHFFFAOYSA-N 1 2 209.249 0.295 20 30 BCEDLO C#CC[C@@H](CO)NC(=O)Nc1cc(C)[nH+]cc1C ZINC000879074377 590693566 /nfs/dbraw/zinc/69/35/66/590693566.db2.gz QPUGKMCICFEJPG-NSHDSACASA-N 1 2 247.298 0.626 20 30 BCEDLO CNC(=O)NC[C@@H]1CCCC[N@@H+]1CCC#N ZINC000879334660 590749408 /nfs/dbraw/zinc/74/94/08/590749408.db2.gz MIHGHUAEWULTIJ-JTQLQIEISA-N 1 2 224.308 0.684 20 30 BCEDLO CNC(=O)NC[C@@H]1CCCC[N@H+]1CCC#N ZINC000879334660 590749409 /nfs/dbraw/zinc/74/94/09/590749409.db2.gz MIHGHUAEWULTIJ-JTQLQIEISA-N 1 2 224.308 0.684 20 30 BCEDLO CC#CC[N@@H+]1CCO[C@H]([C@@H]2COC(C)(C)O2)C1 ZINC000879920712 590889054 /nfs/dbraw/zinc/88/90/54/590889054.db2.gz REQDOOAQARDWKV-RYUDHWBXSA-N 1 2 239.315 0.862 20 30 BCEDLO CC#CC[N@H+]1CCO[C@H]([C@@H]2COC(C)(C)O2)C1 ZINC000879920712 590889057 /nfs/dbraw/zinc/88/90/57/590889057.db2.gz REQDOOAQARDWKV-RYUDHWBXSA-N 1 2 239.315 0.862 20 30 BCEDLO Cn1nnnc1C1CC[NH+](CCC#N)CC1 ZINC000879916049 590889522 /nfs/dbraw/zinc/88/95/22/590889522.db2.gz VXELRBOZWCUTNM-UHFFFAOYSA-N 1 2 220.280 0.303 20 30 BCEDLO C=CCOCC[NH+]1CCN([S@@](C)(=N)=O)CC1 ZINC000879947126 590893963 /nfs/dbraw/zinc/89/39/63/590893963.db2.gz IXEWRTUQBWFZOG-MRXNPFEDSA-N 1 2 247.364 0.398 20 30 BCEDLO CCC#C[C@H](C)[NH+]1CCN([S@@](C)(=N)=O)CC1 ZINC000879945194 590894147 /nfs/dbraw/zinc/89/41/47/590894147.db2.gz JUTNKRPEVKPVLY-MEDUHNTESA-N 1 2 243.376 0.997 20 30 BCEDLO CC#CC[NH2+][C@H](C(=O)OC)C1CCOCC1 ZINC000880336345 591007396 /nfs/dbraw/zinc/00/73/96/591007396.db2.gz SIRRCOUVKIMHAP-NSHDSACASA-N 1 2 225.288 0.568 20 30 BCEDLO C=C(Br)C[N@H+]1C[C@H]2C[C@@]2(O)C1 ZINC000880417659 591026229 /nfs/dbraw/zinc/02/62/29/591026229.db2.gz RNJGOHULZXYKPK-HTQZYQBOSA-N 1 2 218.094 0.962 20 30 BCEDLO C=C(Br)C[N@@H+]1C[C@H]2C[C@@]2(O)C1 ZINC000880417659 591026237 /nfs/dbraw/zinc/02/62/37/591026237.db2.gz RNJGOHULZXYKPK-HTQZYQBOSA-N 1 2 218.094 0.962 20 30 BCEDLO C#CCC1(O)CC[NH+](Cc2nc(CC)no2)CC1 ZINC000880477165 591054401 /nfs/dbraw/zinc/05/44/01/591054401.db2.gz MFPZPSQAGZRZST-UHFFFAOYSA-N 1 2 249.314 0.982 20 30 BCEDLO C=CCCn1cc(C[N@H+]2CC=C[C@H]2CO)nn1 ZINC000880494095 591069958 /nfs/dbraw/zinc/06/99/58/591069958.db2.gz JPOKJKMBXZSHJJ-LBPRGKRZSA-N 1 2 234.303 0.587 20 30 BCEDLO C=CCCn1cc(C[N@@H+]2CC=C[C@H]2CO)nn1 ZINC000880494095 591069962 /nfs/dbraw/zinc/06/99/62/591069962.db2.gz JPOKJKMBXZSHJJ-LBPRGKRZSA-N 1 2 234.303 0.587 20 30 BCEDLO N#CCC[N@H+]1CCC[C@H]2CCNC(=O)[C@@H]21 ZINC000880532282 591085922 /nfs/dbraw/zinc/08/59/22/591085922.db2.gz PNDVNILMMUMODZ-VHSXEESVSA-N 1 2 207.277 0.501 20 30 BCEDLO N#CCC[N@@H+]1CCC[C@H]2CCNC(=O)[C@@H]21 ZINC000880532282 591085927 /nfs/dbraw/zinc/08/59/27/591085927.db2.gz PNDVNILMMUMODZ-VHSXEESVSA-N 1 2 207.277 0.501 20 30 BCEDLO CC#CC[NH2+]Cc1cn(Cc2cnoc2C)nn1 ZINC000881300018 591182810 /nfs/dbraw/zinc/18/28/10/591182810.db2.gz DXJRCNSBZNROKZ-UHFFFAOYSA-N 1 2 245.286 0.736 20 30 BCEDLO CC#CC[NH2+]Cc1cn(CCO[C@H](C)C#N)nn1 ZINC000881324178 591191229 /nfs/dbraw/zinc/19/12/29/591191229.db2.gz UDKRIJZOJAYJRW-LLVKDONJSA-N 1 2 247.302 0.320 20 30 BCEDLO C=CCC[C@@H](O)C[N@@H+](C)CCS(=O)(=O)CC ZINC000129523239 591320365 /nfs/dbraw/zinc/32/03/65/591320365.db2.gz FQWQJZHAFXXKNH-LLVKDONJSA-N 1 2 249.376 0.680 20 30 BCEDLO C=CCC[C@@H](O)C[N@H+](C)CCS(=O)(=O)CC ZINC000129523239 591320368 /nfs/dbraw/zinc/32/03/68/591320368.db2.gz FQWQJZHAFXXKNH-LLVKDONJSA-N 1 2 249.376 0.680 20 30 BCEDLO C#CCC[C@@H](O)CNc1cc(CO)cc[nH+]1 ZINC000882310186 591327813 /nfs/dbraw/zinc/32/78/13/591327813.db2.gz FOBJIAIAPOWPHK-LLVKDONJSA-N 1 2 220.272 0.760 20 30 BCEDLO C#CC[C@H](CO)Nc1nc[nH+]c(C)c1C ZINC000882388032 591341226 /nfs/dbraw/zinc/34/12/26/591341226.db2.gz SIKIYSGLULLHHJ-SNVBAGLBSA-N 1 2 205.261 0.890 20 30 BCEDLO C=C(C)C[C@@H](CO)NC(=O)CCn1cc[nH+]c1 ZINC000882892911 591466618 /nfs/dbraw/zinc/46/66/18/591466618.db2.gz IIIYYQLOSKJKDO-NSHDSACASA-N 1 2 237.303 0.717 20 30 BCEDLO COc1ccc(CO[NH+]=C(N)[C@H](C)OC)cn1 ZINC000131994175 591682730 /nfs/dbraw/zinc/68/27/30/591682730.db2.gz YPLIEIGQXFXCEV-QMMMGPOBSA-N 1 2 239.275 0.914 20 30 BCEDLO NC(=O)CO[NH+]=C(N)c1ccc(Cl)cc1 ZINC000029465029 591795699 /nfs/dbraw/zinc/79/56/99/591795699.db2.gz JMZGPPVBISGTRH-UHFFFAOYSA-N 1 2 227.651 0.462 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)N[C@@H](C)CC ZINC000884043908 591824745 /nfs/dbraw/zinc/82/47/45/591824745.db2.gz NXOXAKVPCUSEHI-IUCAKERBSA-N 1 2 228.292 0.348 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)NCCC(C)C ZINC000884045947 591825675 /nfs/dbraw/zinc/82/56/75/591825675.db2.gz MTPDJRGCLVIFRZ-JTQLQIEISA-N 1 2 242.319 0.595 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)NCC(C)C ZINC000884046766 591825713 /nfs/dbraw/zinc/82/57/13/591825713.db2.gz RMCPCNPPCZUIQL-VIFPVBQESA-N 1 2 228.292 0.205 20 30 BCEDLO C#CCOCCC(=O)NCc1[nH]cc[nH+]1 ZINC000133591932 591831791 /nfs/dbraw/zinc/83/17/91/591831791.db2.gz NAARTUXAELAMLB-UHFFFAOYSA-N 1 2 207.233 0.066 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)NC1CC(C)C1 ZINC000884143035 591860914 /nfs/dbraw/zinc/86/09/14/591860914.db2.gz TYGGDNORMMTGKF-RTBKNWGFSA-N 1 2 240.303 0.348 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)Nc1cccnc1 ZINC000884176093 591866276 /nfs/dbraw/zinc/86/62/76/591866276.db2.gz VCBXQZPWHQPNRX-JTQLQIEISA-N 1 2 249.270 0.467 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)N[C@H]1CC12CC2 ZINC000884369285 591917969 /nfs/dbraw/zinc/91/79/69/591917969.db2.gz YNRPDXJKANQXGO-IUCAKERBSA-N 1 2 238.287 0.102 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)N(C)C(C)(C)C ZINC000884375861 591919952 /nfs/dbraw/zinc/91/99/52/591919952.db2.gz NTYDOHMEHZJDPE-VIFPVBQESA-N 1 2 242.319 0.690 20 30 BCEDLO CCc1nc(NCCn2cnc(C#N)n2)cc[nH+]1 ZINC000884507019 591960378 /nfs/dbraw/zinc/96/03/78/591960378.db2.gz SWSNIJITXFBOMZ-UHFFFAOYSA-N 1 2 243.274 0.614 20 30 BCEDLO C#C[C@H]1COCCN1c1cc[nH+]c(CC)n1 ZINC000884528545 591967965 /nfs/dbraw/zinc/96/79/65/591967965.db2.gz SBKBSLRHPQWDSE-JTQLQIEISA-N 1 2 217.272 0.877 20 30 BCEDLO C#CC[N@H+]1CCC[C@H](NS(=O)(=O)C2CC2)C1 ZINC000885511288 592082217 /nfs/dbraw/zinc/08/22/17/592082217.db2.gz FFCPUVRWFJTJMQ-JTQLQIEISA-N 1 2 242.344 0.166 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H](NS(=O)(=O)C2CC2)C1 ZINC000885511288 592082220 /nfs/dbraw/zinc/08/22/20/592082220.db2.gz FFCPUVRWFJTJMQ-JTQLQIEISA-N 1 2 242.344 0.166 20 30 BCEDLO NC(CCO)=[NH+]OCc1cccnc1Cl ZINC000136067990 592092047 /nfs/dbraw/zinc/09/20/47/592092047.db2.gz SFSXKGBROXAMKR-UHFFFAOYSA-N 1 2 229.667 0.906 20 30 BCEDLO C#CCN1CCC[C@@H]([NH2+]Cc2ccn[nH]2)C1 ZINC000886213218 592178237 /nfs/dbraw/zinc/17/82/37/592178237.db2.gz NZGJVRWQFDYVRF-GFCCVEGCSA-N 1 2 218.304 0.597 20 30 BCEDLO C#CC[C@H]1CC[N@H+](CCc2cnn[nH]2)C1 ZINC000886366018 592218211 /nfs/dbraw/zinc/21/82/11/592218211.db2.gz VIKYYUMLGGEZEB-JTQLQIEISA-N 1 2 204.277 0.692 20 30 BCEDLO C#CC[C@H]1CC[N@@H+](CCc2cnn[nH]2)C1 ZINC000886366018 592218213 /nfs/dbraw/zinc/21/82/13/592218213.db2.gz VIKYYUMLGGEZEB-JTQLQIEISA-N 1 2 204.277 0.692 20 30 BCEDLO C=C[C@@H](O)C(=O)N1CCc2c([nH+]cn2CC)C1 ZINC000886611661 592275512 /nfs/dbraw/zinc/27/55/12/592275512.db2.gz LRHDVOZTPCTZPV-LLVKDONJSA-N 1 2 235.287 0.335 20 30 BCEDLO C=CCOCC(=O)N1CCc2c([nH+]cn2CC)C1 ZINC000886621125 592276932 /nfs/dbraw/zinc/27/69/32/592276932.db2.gz CBNFCDKETFGBCV-UHFFFAOYSA-N 1 2 249.314 0.990 20 30 BCEDLO COC(=O)[C@H](C[C@H]1CCCO1)[NH2+]CCCC#N ZINC000886942509 592399570 /nfs/dbraw/zinc/39/95/70/592399570.db2.gz WGVOHWHRUYRFSW-MNOVXSKESA-N 1 2 240.303 0.990 20 30 BCEDLO O=C1NCCN1CC[NH+]=Cc1ccccc1O ZINC000887272043 592474646 /nfs/dbraw/zinc/47/46/46/592474646.db2.gz FRWIPSKUSNDGGL-UKTHLTGXSA-N 1 2 233.271 0.836 20 30 BCEDLO C[C@]1(C#N)CN(C(=O)CCn2cc[nH+]c2)CCO1 ZINC000887675009 592539811 /nfs/dbraw/zinc/53/98/11/592539811.db2.gz NOMQAFNXFJPEQS-LBPRGKRZSA-N 1 2 248.286 0.414 20 30 BCEDLO C=C[C@@H]1OCC[C@H]1C(=O)NCc1cn(C)c[nH+]1 ZINC000890105202 592681781 /nfs/dbraw/zinc/68/17/81/592681781.db2.gz YXMAEZGISMXDFY-MNOVXSKESA-N 1 2 235.287 0.627 20 30 BCEDLO C=CCC[C@H](CO)NC(=O)CNc1cccc[nH+]1 ZINC000909374992 634539463 /nfs/dbraw/zinc/53/94/63/634539463.db2.gz JPEOWAJHBMKQJY-LLVKDONJSA-N 1 2 249.314 0.937 20 30 BCEDLO C#CC[N@H+]1CC[C@@H](NC(=O)C(F)F)C1 ZINC001009810831 634587463 /nfs/dbraw/zinc/58/74/63/634587463.db2.gz VWKIFWBNJKVDET-SSDOTTSWSA-N 1 2 202.204 0.075 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H](NC(=O)C(F)F)C1 ZINC001009810831 634587468 /nfs/dbraw/zinc/58/74/68/634587468.db2.gz VWKIFWBNJKVDET-SSDOTTSWSA-N 1 2 202.204 0.075 20 30 BCEDLO C#CC[N@H+]1CCCN(C(=O)c2conc2C)CC1 ZINC000981862480 635411074 /nfs/dbraw/zinc/41/10/74/635411074.db2.gz MGYLWLWITZEGAB-UHFFFAOYSA-N 1 2 247.298 0.764 20 30 BCEDLO C#CC[N@@H+]1CCCN(C(=O)c2conc2C)CC1 ZINC000981862480 635411082 /nfs/dbraw/zinc/41/10/82/635411082.db2.gz MGYLWLWITZEGAB-UHFFFAOYSA-N 1 2 247.298 0.764 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+](C)Cc1cccc(=O)[nH]1 ZINC000933394430 631358506 /nfs/dbraw/zinc/35/85/06/631358506.db2.gz PHQLOBFSTLZGOF-JTQLQIEISA-N 1 2 247.298 0.357 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+](C)Cc1cccc(=O)[nH]1 ZINC000933394430 631358510 /nfs/dbraw/zinc/35/85/10/631358510.db2.gz PHQLOBFSTLZGOF-JTQLQIEISA-N 1 2 247.298 0.357 20 30 BCEDLO Nc1ncc(C=[NH+]NCC(F)F)cn1 ZINC000308513717 631411072 /nfs/dbraw/zinc/41/10/72/631411072.db2.gz LVMBBFUWXIMDKA-UHFFFAOYSA-N 1 2 201.180 0.247 20 30 BCEDLO CC#CC[N@@H+]1CCC[C@H](NC(=O)C(F)F)C1 ZINC001006520361 631679641 /nfs/dbraw/zinc/67/96/41/631679641.db2.gz JBPYMLFXIWIPAR-VIFPVBQESA-N 1 2 230.258 0.855 20 30 BCEDLO CC#CC[N@H+]1CCC[C@H](NC(=O)C(F)F)C1 ZINC001006520361 631679646 /nfs/dbraw/zinc/67/96/46/631679646.db2.gz JBPYMLFXIWIPAR-VIFPVBQESA-N 1 2 230.258 0.855 20 30 BCEDLO CC[N@H+](CCO[C@@H](C)C#N)CC(=O)OC ZINC000308841806 631691481 /nfs/dbraw/zinc/69/14/81/631691481.db2.gz ZBLDROZWISUCJY-VIFPVBQESA-N 1 2 214.265 0.410 20 30 BCEDLO CC[N@@H+](CCO[C@@H](C)C#N)CC(=O)OC ZINC000308841806 631691483 /nfs/dbraw/zinc/69/14/83/631691483.db2.gz ZBLDROZWISUCJY-VIFPVBQESA-N 1 2 214.265 0.410 20 30 BCEDLO C=CC[C@@H]1CC[N@@H+]1Cc1nnc2n1CCOC2 ZINC000934460173 631853009 /nfs/dbraw/zinc/85/30/09/631853009.db2.gz OHMDCWYQHINCTE-SNVBAGLBSA-N 1 2 234.303 0.959 20 30 BCEDLO C=CC[C@@H]1CC[N@H+]1Cc1nnc2n1CCOC2 ZINC000934460173 631853013 /nfs/dbraw/zinc/85/30/13/631853013.db2.gz OHMDCWYQHINCTE-SNVBAGLBSA-N 1 2 234.303 0.959 20 30 BCEDLO C#C[C@H]1CCCC[N@H+]1CC(=O)NC(=O)NCC ZINC000934511003 631892754 /nfs/dbraw/zinc/89/27/54/631892754.db2.gz OMFGOFXRBFHKMV-JTQLQIEISA-N 1 2 237.303 0.320 20 30 BCEDLO C#C[C@H]1CCCC[N@@H+]1CC(=O)NC(=O)NCC ZINC000934511003 631892758 /nfs/dbraw/zinc/89/27/58/631892758.db2.gz OMFGOFXRBFHKMV-JTQLQIEISA-N 1 2 237.303 0.320 20 30 BCEDLO CN(CC#N)[C@@H]1CCN(C(=O)Cc2[nH]cc[nH+]2)C1 ZINC000972615486 632533879 /nfs/dbraw/zinc/53/38/79/632533879.db2.gz NYUHYEZJSBCDSH-SNVBAGLBSA-N 1 2 247.302 0.008 20 30 BCEDLO C#C[C@H]([NH2+]Cc1cn(C)cn1)[C@@H]1CCCO1 ZINC000309520320 633187102 /nfs/dbraw/zinc/18/71/02/633187102.db2.gz TZPPYTAAFQKIDE-RYUDHWBXSA-N 1 2 219.288 0.691 20 30 BCEDLO Cc1nc(C)c(C[NH2+][C@H]2CCCN(O)C2=O)o1 ZINC000895158423 636100758 /nfs/dbraw/zinc/10/07/58/636100758.db2.gz IDBILJIDNOUPPT-VIFPVBQESA-N 1 2 239.275 0.761 20 30 BCEDLO O=C1[C@@H]([NH2+]Cc2ccco2)CCCN1O ZINC000895164305 636111401 /nfs/dbraw/zinc/11/14/01/636111401.db2.gz CDJHDMDBPIYADX-VIFPVBQESA-N 1 2 210.233 0.749 20 30 BCEDLO C#CC1(O)CC[NH+]([C@@H](C)c2nc(C)no2)CC1 ZINC000931144758 634226334 /nfs/dbraw/zinc/22/63/34/634226334.db2.gz DDVHVVLGWLOZPJ-VIFPVBQESA-N 1 2 235.287 0.899 20 30 BCEDLO C#CC1(O)CC[NH+]([C@H](C)c2nc(C)no2)CC1 ZINC000931144757 634226785 /nfs/dbraw/zinc/22/67/85/634226785.db2.gz DDVHVVLGWLOZPJ-SECBINFHSA-N 1 2 235.287 0.899 20 30 BCEDLO C=CC[N@@H+]1CCC[C@@H]1CNC(=O)c1nc[nH]n1 ZINC001028209067 635476817 /nfs/dbraw/zinc/47/68/17/635476817.db2.gz FSSUPFFKVGWWKQ-SECBINFHSA-N 1 2 235.291 0.185 20 30 BCEDLO C=CC[N@H+]1CCC[C@@H]1CNC(=O)c1nc[nH]n1 ZINC001028209067 635476822 /nfs/dbraw/zinc/47/68/22/635476822.db2.gz FSSUPFFKVGWWKQ-SECBINFHSA-N 1 2 235.291 0.185 20 30 BCEDLO C=CC[NH+]1CCN(C(=O)Cn2nccc2C)CC1 ZINC000950971255 636192614 /nfs/dbraw/zinc/19/26/14/636192614.db2.gz WDPFPACRLYKVGN-UHFFFAOYSA-N 1 2 248.330 0.522 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N[C@@H]1COC[C@@H]1C ZINC000928900983 636481085 /nfs/dbraw/zinc/48/10/85/636481085.db2.gz FPQQNGRNOFKYJF-TUAOUCFPSA-N 1 2 236.315 0.235 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N[C@@H]1COC[C@@H]1C ZINC000928900983 636481089 /nfs/dbraw/zinc/48/10/89/636481089.db2.gz FPQQNGRNOFKYJF-TUAOUCFPSA-N 1 2 236.315 0.235 20 30 BCEDLO C#C[C@@H](C)NC(=O)c1cc([C@@H]2CCC[N@@H+]2C)n[nH]1 ZINC000897434537 636665047 /nfs/dbraw/zinc/66/50/47/636665047.db2.gz VOUWICQEEWFNBF-SKDRFNHKSA-N 1 2 246.314 0.928 20 30 BCEDLO C#C[C@@H](C)NC(=O)c1cc([C@@H]2CCC[N@H+]2C)n[nH]1 ZINC000897434537 636665050 /nfs/dbraw/zinc/66/50/50/636665050.db2.gz VOUWICQEEWFNBF-SKDRFNHKSA-N 1 2 246.314 0.928 20 30 BCEDLO CC#CCCCC(=O)N[C@H](CO)c1c[nH+]cn1C ZINC000898889589 637062858 /nfs/dbraw/zinc/06/28/58/637062858.db2.gz PKBCXFCNAVXHBJ-LLVKDONJSA-N 1 2 249.314 0.763 20 30 BCEDLO CC(C)N1CC[NH+](CCC(=O)NCC#N)CC1 ZINC000900465306 637187703 /nfs/dbraw/zinc/18/77/03/637187703.db2.gz ZRGGGFOASBQZFB-UHFFFAOYSA-N 1 2 238.335 0.042 20 30 BCEDLO C#CCN(CC#C)C(=O)Cc1c[nH+]c[nH]1 ZINC000900906488 637197896 /nfs/dbraw/zinc/19/78/96/637197896.db2.gz LPLQJTOREQPPKP-UHFFFAOYSA-N 1 2 201.229 0.047 20 30 BCEDLO C=C[C@@H](C)NC(=O)/C=C(/C)C[NH+]1CCOCC1 ZINC000901017332 637223207 /nfs/dbraw/zinc/22/32/07/637223207.db2.gz HKAAWMNKYHBECP-UCQJPZFISA-N 1 2 238.331 0.956 20 30 BCEDLO CCn1c[nH+]cc1/C=C\C(=O)c1cnn(C)n1 ZINC000905077874 637579863 /nfs/dbraw/zinc/57/98/63/637579863.db2.gz IETXMQNTGDJDCO-PLNGDYQASA-N 1 2 231.259 0.928 20 30 BCEDLO N#CCC[NH2+]C[C@H](O)C(=O)OCc1ccccc1 ZINC000905453402 637814143 /nfs/dbraw/zinc/81/41/43/637814143.db2.gz UMKPNXHDHDPGHE-LBPRGKRZSA-N 1 2 248.282 0.594 20 30 BCEDLO C=CCOCC(=O)O[C@H]1CC[N@@H+](CCF)C1 ZINC000802231721 637954922 /nfs/dbraw/zinc/95/49/22/637954922.db2.gz AEMTYYIYDWIZTO-JTQLQIEISA-N 1 2 231.267 0.776 20 30 BCEDLO C=CCOCC(=O)O[C@H]1CC[N@H+](CCF)C1 ZINC000802231721 637954930 /nfs/dbraw/zinc/95/49/30/637954930.db2.gz AEMTYYIYDWIZTO-JTQLQIEISA-N 1 2 231.267 0.776 20 30 BCEDLO C=CCOCC(=O)O[C@@H]1CC[N@@H+](CCF)C1 ZINC000802231722 637955507 /nfs/dbraw/zinc/95/55/07/637955507.db2.gz AEMTYYIYDWIZTO-SNVBAGLBSA-N 1 2 231.267 0.776 20 30 BCEDLO C=CCOCC(=O)O[C@@H]1CC[N@H+](CCF)C1 ZINC000802231722 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N#CCN[C@H]1CCCN(C(=O)Cc2c[nH+]c[nH]2)C1 ZINC001000314966 643773908 /nfs/dbraw/zinc/77/39/08/643773908.db2.gz AOTVPQXUMULSOE-JTQLQIEISA-N 1 2 247.302 0.056 20 30 BCEDLO C=CCOCC(=O)OCc1ccc(N)[nH+]c1 ZINC000922417480 643989997 /nfs/dbraw/zinc/98/99/97/643989997.db2.gz GIXRTIARAACYOR-UHFFFAOYSA-N 1 2 222.244 0.910 20 30 BCEDLO C#CCOCCC(=O)OCc1ccc(N)[nH+]c1 ZINC000922558715 644021559 /nfs/dbraw/zinc/02/15/59/644021559.db2.gz FRCYHHORNUSQDA-UHFFFAOYSA-N 1 2 234.255 0.747 20 30 BCEDLO C=C(C)C[NH+]1CCN(C(=O)c2nc[nH]n2)CC1 ZINC000952321006 644374595 /nfs/dbraw/zinc/37/45/95/644374595.db2.gz QPZRKBUQGLZEHC-UHFFFAOYSA-N 1 2 235.291 0.139 20 30 BCEDLO C#CC[N@H+]1CC[C@@H](NC(=O)c2onc(C)c2C)C1 ZINC001014862640 644376519 /nfs/dbraw/zinc/37/65/19/644376519.db2.gz JGUIWLSLPYUZFY-LLVKDONJSA-N 1 2 247.298 0.729 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H](NC(=O)c2onc(C)c2C)C1 ZINC001014862640 644376524 /nfs/dbraw/zinc/37/65/24/644376524.db2.gz JGUIWLSLPYUZFY-LLVKDONJSA-N 1 2 247.298 0.729 20 30 BCEDLO C#CC[N@H+]1CCC[C@H](NC(=O)c2cncs2)C1 ZINC000923560850 644500847 /nfs/dbraw/zinc/50/08/47/644500847.db2.gz KPVXBOOYQRZROP-JTQLQIEISA-N 1 2 249.339 0.971 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H](NC(=O)c2cncs2)C1 ZINC000923560850 644500850 /nfs/dbraw/zinc/50/08/50/644500850.db2.gz KPVXBOOYQRZROP-JTQLQIEISA-N 1 2 249.339 0.971 20 30 BCEDLO C#CCOCCC(=O)NCCNc1cccc[nH+]1 ZINC000756745414 644629453 /nfs/dbraw/zinc/62/94/53/644629453.db2.gz NNSRRBYCFZZICW-UHFFFAOYSA-N 1 2 247.298 0.650 20 30 BCEDLO C=CCC[NH+]1CCN(C(=O)Cc2ncn[nH]2)CC1 ZINC000957134765 644688291 /nfs/dbraw/zinc/68/82/91/644688291.db2.gz FPBUYMUAJQQWKG-UHFFFAOYSA-N 1 2 249.318 0.068 20 30 BCEDLO C=CC[NH+]1CCN(C(=O)Cc2[nH]cnc2C)CC1 ZINC000957470341 644732825 /nfs/dbraw/zinc/73/28/25/644732825.db2.gz RAOTYWACZBUDBZ-UHFFFAOYSA-N 1 2 248.330 0.591 20 30 BCEDLO C=CC[NH+]1CCN(C(=O)c2ccn(C)n2)CC1 ZINC000957653158 644746072 /nfs/dbraw/zinc/74/60/72/644746072.db2.gz HIZXHPTWGRXIIE-UHFFFAOYSA-N 1 2 234.303 0.364 20 30 BCEDLO C#C[C@H]([NH2+][C@H](C)c1nncn1C)[C@@H]1CCCO1 ZINC000805749965 644759341 /nfs/dbraw/zinc/75/93/41/644759341.db2.gz CHUGGVIKEAPWQZ-VWYCJHECSA-N 1 2 234.303 0.647 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NCC1(C#N)CC1 ZINC000797781055 644819022 /nfs/dbraw/zinc/81/90/22/644819022.db2.gz ZGNDYLJIEHFLNV-NSHDSACASA-N 1 2 231.299 0.504 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NCC1(C#N)CC1 ZINC000797781055 644819026 /nfs/dbraw/zinc/81/90/26/644819026.db2.gz ZGNDYLJIEHFLNV-NSHDSACASA-N 1 2 231.299 0.504 20 30 BCEDLO CCN1CC[N@H+](CCO[C@H](C)C#N)C[C@H]1C ZINC000304231581 644878740 /nfs/dbraw/zinc/87/87/40/644878740.db2.gz KYIJZFXDDFLGMB-VXGBXAGGSA-N 1 2 225.336 0.941 20 30 BCEDLO CCN1CC[N@@H+](CCO[C@H](C)C#N)C[C@H]1C ZINC000304231581 644878742 /nfs/dbraw/zinc/87/87/42/644878742.db2.gz KYIJZFXDDFLGMB-VXGBXAGGSA-N 1 2 225.336 0.941 20 30 BCEDLO CC[C@H]1C(=O)NCC[N@H+]1CCO[C@H](C)C#N ZINC000304240853 644880561 /nfs/dbraw/zinc/88/05/61/644880561.db2.gz NTCRGZHLVGKMOR-ZJUUUORDSA-N 1 2 225.292 0.125 20 30 BCEDLO CC[C@H]1C(=O)NCC[N@@H+]1CCO[C@H](C)C#N ZINC000304240853 644880564 /nfs/dbraw/zinc/88/05/64/644880564.db2.gz NTCRGZHLVGKMOR-ZJUUUORDSA-N 1 2 225.292 0.125 20 30 BCEDLO COCC[N@@H+](CCC#N)CCO[C@@H](C)C#N ZINC000304273137 644884268 /nfs/dbraw/zinc/88/42/68/644884268.db2.gz VZXJECCXUQHEAR-NSHDSACASA-N 1 2 225.292 0.777 20 30 BCEDLO COCC[N@H+](CCC#N)CCO[C@@H](C)C#N ZINC000304273137 644884270 /nfs/dbraw/zinc/88/42/70/644884270.db2.gz VZXJECCXUQHEAR-NSHDSACASA-N 1 2 225.292 0.777 20 30 BCEDLO COC(=O)[C@@H]([NH2+]CCO[C@@H](C)C#N)C(C)C ZINC000304268464 644884712 /nfs/dbraw/zinc/88/47/12/644884712.db2.gz VGSRQYLMCOXLGD-UWVGGRQHSA-N 1 2 228.292 0.702 20 30 BCEDLO C=C(Cl)C[N@H+]1CC[C@@H](NC(C)=O)C1 ZINC000817282370 644969519 /nfs/dbraw/zinc/96/95/19/644969519.db2.gz FYJOXCNZWYJNFR-SECBINFHSA-N 1 2 202.685 0.949 20 30 BCEDLO C=C(Cl)C[N@@H+]1CC[C@@H](NC(C)=O)C1 ZINC000817282370 644969525 /nfs/dbraw/zinc/96/95/25/644969525.db2.gz FYJOXCNZWYJNFR-SECBINFHSA-N 1 2 202.685 0.949 20 30 BCEDLO C#CCCNC(=O)C[C@@H](C)n1cc[nH+]c1 ZINC000844386815 645328018 /nfs/dbraw/zinc/32/80/18/645328018.db2.gz VUQKAPVHJMAGKL-SNVBAGLBSA-N 1 2 205.261 0.974 20 30 BCEDLO C=CCC[C@H]1NC(=O)N(CCn2cc[nH+]c2)C1=O ZINC000927298292 645593292 /nfs/dbraw/zinc/59/32/92/645593292.db2.gz JJFPTWHFEIYZJL-SNVBAGLBSA-N 1 2 248.286 0.770 20 30 BCEDLO Cn1c[nH+]cc1CC(=O)N1CCC[C@H](C#N)C1 ZINC000928219267 645715486 /nfs/dbraw/zinc/71/54/86/645715486.db2.gz SNFAEBFBULXEFC-SNVBAGLBSA-N 1 2 232.287 0.725 20 30 BCEDLO C#CCC1(O)CC[NH+](Cc2nc(C)no2)CC1 ZINC000880479265 645832369 /nfs/dbraw/zinc/83/23/69/645832369.db2.gz RKGKYFHBQGGSSS-UHFFFAOYSA-N 1 2 235.287 0.728 20 30 BCEDLO C[C@@H](CC#N)[N@H+](C)C[C@@H](O)C1(O)CCC1 ZINC000929832934 646349529 /nfs/dbraw/zinc/34/95/29/646349529.db2.gz VWOUURCUWXCGSY-VHSXEESVSA-N 1 2 212.293 0.496 20 30 BCEDLO C[C@@H](CC#N)[N@@H+](C)C[C@@H](O)C1(O)CCC1 ZINC000929832934 646349534 /nfs/dbraw/zinc/34/95/34/646349534.db2.gz VWOUURCUWXCGSY-VHSXEESVSA-N 1 2 212.293 0.496 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@H]1CCCCO1 ZINC001038154895 711753180 /nfs/dbraw/zinc/75/31/80/711753180.db2.gz QDRLQWHZXWTPAP-VXGBXAGGSA-N 1 2 236.315 0.379 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@H]1CCCCO1 ZINC001038154895 711753181 /nfs/dbraw/zinc/75/31/81/711753181.db2.gz QDRLQWHZXWTPAP-VXGBXAGGSA-N 1 2 236.315 0.379 20 30 BCEDLO C=CC[N@@H+]1CCO[C@H](CNC(=O)[C@H]2C[C@@H]2C)C1 ZINC001035480997 712133954 /nfs/dbraw/zinc/13/39/54/712133954.db2.gz REPZEXLOSLKAJG-TUAOUCFPSA-N 1 2 238.331 0.645 20 30 BCEDLO C=CC[N@H+]1CCO[C@H](CNC(=O)[C@H]2C[C@@H]2C)C1 ZINC001035480997 712133955 /nfs/dbraw/zinc/13/39/55/712133955.db2.gz REPZEXLOSLKAJG-TUAOUCFPSA-N 1 2 238.331 0.645 20 30 BCEDLO C=CCNC(=O)C[NH2+][C@H](C)c1cn(C)cn1 ZINC000709911436 712232842 /nfs/dbraw/zinc/23/28/42/712232842.db2.gz YXWNITRMMRWSBM-SECBINFHSA-N 1 2 222.292 0.373 20 30 BCEDLO COC(=O)[C@@H]([NH2+]CCOCCC#N)C(C)C ZINC000378803595 712362025 /nfs/dbraw/zinc/36/20/25/712362025.db2.gz VRYMKBRCPSEENO-JTQLQIEISA-N 1 2 228.292 0.704 20 30 BCEDLO C#CC[C@H](COC)NC(=O)Cn1cc[nH+]c1 ZINC000716865953 712579158 /nfs/dbraw/zinc/57/91/58/712579158.db2.gz MAWYESNNCSLJDF-SNVBAGLBSA-N 1 2 221.260 0.038 20 30 BCEDLO C#CC[NH+](CC#C)C[C@H](O)c1ccccn1 ZINC000851794918 712612214 /nfs/dbraw/zinc/61/22/14/712612214.db2.gz YBFFTZZOFHOSQK-ZDUSSCGKSA-N 1 2 214.268 0.683 20 30 BCEDLO CC#CC[N@H+](C)CC(=O)N1CCOC(C)(C)C1 ZINC000930590740 712712901 /nfs/dbraw/zinc/71/29/01/712712901.db2.gz YHNLTKLPHVGQFK-UHFFFAOYSA-N 1 2 238.331 0.579 20 30 BCEDLO CC#CC[N@@H+](C)CC(=O)N1CCOC(C)(C)C1 ZINC000930590740 712712902 /nfs/dbraw/zinc/71/29/02/712712902.db2.gz YHNLTKLPHVGQFK-UHFFFAOYSA-N 1 2 238.331 0.579 20 30 BCEDLO C[C@H](C[NH+]1CCOCC1)N1CCC[C@@H](C#N)C1 ZINC000932152224 712715584 /nfs/dbraw/zinc/71/55/84/712715584.db2.gz HVHORWCMYJQVJN-OLZOCXBDSA-N 1 2 237.347 0.943 20 30 BCEDLO C[C@H](CN1CCOCC1)[N@@H+]1CCC[C@@H](C#N)C1 ZINC000932152224 712715586 /nfs/dbraw/zinc/71/55/86/712715586.db2.gz HVHORWCMYJQVJN-OLZOCXBDSA-N 1 2 237.347 0.943 20 30 BCEDLO C[C@H](CN1CCOCC1)[N@H+]1CCC[C@@H](C#N)C1 ZINC000932152224 712715588 /nfs/dbraw/zinc/71/55/88/712715588.db2.gz HVHORWCMYJQVJN-OLZOCXBDSA-N 1 2 237.347 0.943 20 30 BCEDLO C[C@H](C#N)OC(=O)CCc1ccc(N)[nH+]c1 ZINC000381533595 710651576 /nfs/dbraw/zinc/65/15/76/710651576.db2.gz FTXNVCDGZZHEEQ-MRVPVSSYSA-N 1 2 219.244 0.882 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cnc(C)cn1 ZINC001038027591 712899607 /nfs/dbraw/zinc/89/96/07/712899607.db2.gz WGGCDCQKIBCBRR-NSHDSACASA-N 1 2 244.298 0.222 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cnc(C)cn1 ZINC001038027591 712899608 /nfs/dbraw/zinc/89/96/08/712899608.db2.gz WGGCDCQKIBCBRR-NSHDSACASA-N 1 2 244.298 0.222 20 30 BCEDLO C=CC[N@H+]1CC[C@@H]1CNC(=O)c1coc(C)n1 ZINC001038175700 710677519 /nfs/dbraw/zinc/67/75/19/710677519.db2.gz SQDMTBWDOALEMX-SNVBAGLBSA-N 1 2 235.287 0.973 20 30 BCEDLO C=CC[N@@H+]1CC[C@@H]1CNC(=O)c1coc(C)n1 ZINC001038175700 710677522 /nfs/dbraw/zinc/67/75/22/710677522.db2.gz SQDMTBWDOALEMX-SNVBAGLBSA-N 1 2 235.287 0.973 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1ccncc1C ZINC001038235466 710681277 /nfs/dbraw/zinc/68/12/77/710681277.db2.gz RMRXWGBXADJUHM-GFCCVEGCSA-N 1 2 243.310 0.827 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccncc1C ZINC001038235466 710681279 /nfs/dbraw/zinc/68/12/79/710681279.db2.gz RMRXWGBXADJUHM-GFCCVEGCSA-N 1 2 243.310 0.827 20 30 BCEDLO C=CC[N@H+]1CC[C@@H]1CNC(=O)c1n[nH]cc1F ZINC001038673737 710701754 /nfs/dbraw/zinc/70/17/54/710701754.db2.gz IAVOLHAFIPIENE-MRVPVSSYSA-N 1 2 238.266 0.539 20 30 BCEDLO C=CC[N@@H+]1CC[C@@H]1CNC(=O)c1n[nH]cc1F ZINC001038673737 710701756 /nfs/dbraw/zinc/70/17/56/710701756.db2.gz IAVOLHAFIPIENE-MRVPVSSYSA-N 1 2 238.266 0.539 20 30 BCEDLO C=CCC[N@@H+]1CC[C@H]1CNC(=O)c1nc[nH]n1 ZINC001038842444 710711219 /nfs/dbraw/zinc/71/12/19/710711219.db2.gz SOKVHCOPKLNLQL-VIFPVBQESA-N 1 2 235.291 0.185 20 30 BCEDLO C=CCC[N@H+]1CC[C@H]1CNC(=O)c1nc[nH]n1 ZINC001038842444 710711221 /nfs/dbraw/zinc/71/12/21/710711221.db2.gz SOKVHCOPKLNLQL-VIFPVBQESA-N 1 2 235.291 0.185 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)[C@H]2C[C@H]2C)C1 ZINC001042433511 710782273 /nfs/dbraw/zinc/78/22/73/710782273.db2.gz ZADPVGLXVFGOQO-KOLCDFICSA-N 1 2 208.305 0.971 20 30 BCEDLO C=C(C)C[NH+]1CC(N(C)C(=O)c2cnccn2)C1 ZINC001042425878 710782844 /nfs/dbraw/zinc/78/28/44/710782844.db2.gz GCUBADRQTGHLPB-UHFFFAOYSA-N 1 2 246.314 0.809 20 30 BCEDLO C=C(C)C[NH+]1CC(N(C)C(=O)c2cnn(C)c2)C1 ZINC001042461805 710784204 /nfs/dbraw/zinc/78/42/04/710784204.db2.gz IBAXYXMFZLAJIP-UHFFFAOYSA-N 1 2 248.330 0.752 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)Cn2cc(C)cn2)C1 ZINC001042508888 710790109 /nfs/dbraw/zinc/79/01/09/710790109.db2.gz PAHCGRVMIFQQIL-UHFFFAOYSA-N 1 2 248.330 0.520 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)c2cscn2)C1 ZINC001042537323 710791427 /nfs/dbraw/zinc/79/14/27/710791427.db2.gz UFPMURLNNLENCL-UHFFFAOYSA-N 1 2 249.339 0.923 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)c2cocn2)C1 ZINC001042540181 710791462 /nfs/dbraw/zinc/79/14/62/710791462.db2.gz QHYHJRHBCPOFNW-UHFFFAOYSA-N 1 2 233.271 0.454 20 30 BCEDLO C=C(C)C[NH+]1CC(N(C)C(=O)c2cn(C)cn2)C1 ZINC001042614387 710794324 /nfs/dbraw/zinc/79/43/24/710794324.db2.gz MTFUNHPHCOFADU-UHFFFAOYSA-N 1 2 248.330 0.752 20 30 BCEDLO CC#CCN1CC(N(C)C(=O)Cc2c[nH+]c[nH]2)C1 ZINC001043976637 710817364 /nfs/dbraw/zinc/81/73/64/710817364.db2.gz VTAIPMQZPRRREZ-UHFFFAOYSA-N 1 2 246.314 0.118 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)c2cccnn2)C1 ZINC001044079579 710818119 /nfs/dbraw/zinc/81/81/19/710818119.db2.gz PYXAZUIBJABDNM-UHFFFAOYSA-N 1 2 244.298 0.256 20 30 BCEDLO C=C(C)C[NH+]1CC(N(C)C(=O)c2cccnn2)C1 ZINC001044079073 710818204 /nfs/dbraw/zinc/81/82/04/710818204.db2.gz VXMAAXNSCBHQSY-UHFFFAOYSA-N 1 2 246.314 0.809 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)Cc2ncc[nH]2)C1 ZINC001044091179 710818891 /nfs/dbraw/zinc/81/88/91/710818891.db2.gz XYAYEFPQLIYJJV-UHFFFAOYSA-N 1 2 234.303 0.281 20 30 BCEDLO C=CCN1CC(N(C)C(=O)Cc2[nH]c[nH+]c2C)C1 ZINC001044232128 710821928 /nfs/dbraw/zinc/82/19/28/710821928.db2.gz GPQJYPHFIUGKFQ-UHFFFAOYSA-N 1 2 248.330 0.589 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)c2nonc2C)C1 ZINC001044369519 710824293 /nfs/dbraw/zinc/82/42/93/710824293.db2.gz NOCNHCBUACSAIF-UHFFFAOYSA-N 1 2 248.286 0.158 20 30 BCEDLO CC#CCN1CC(N(C)C(=O)Cn2cc[nH+]c2)C1 ZINC001044368044 710824309 /nfs/dbraw/zinc/82/43/09/710824309.db2.gz KPKWGMKLNUYURL-UHFFFAOYSA-N 1 2 246.314 0.049 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)c2[nH]cnc2C)C1 ZINC001044380185 710824717 /nfs/dbraw/zinc/82/47/17/710824717.db2.gz NRQXQMVAQFYEGF-UHFFFAOYSA-N 1 2 246.314 0.498 20 30 BCEDLO C#C[C@](C)(CC)NC(=O)Cn1cc[nH+]c1 ZINC000384229047 710991384 /nfs/dbraw/zinc/99/13/84/710991384.db2.gz WKGOJCLUWNDNKI-LLVKDONJSA-N 1 2 205.261 0.801 20 30 BCEDLO C#CC(=O)NCCCNc1cccc[nH+]1 ZINC000389904782 711097378 /nfs/dbraw/zinc/09/73/78/711097378.db2.gz GDODGLJTVYEJPU-UHFFFAOYSA-N 1 2 203.245 0.633 20 30 BCEDLO C#CCNC(=O)C[NH+]1C[C@@H](CC)O[C@H](CC)C1 ZINC000398601722 711413243 /nfs/dbraw/zinc/41/32/43/711413243.db2.gz AVHYOJYBSUGPBV-VXGBXAGGSA-N 1 2 238.331 0.625 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cnc(C)n1C ZINC001038634179 710617073 /nfs/dbraw/zinc/61/70/73/710617073.db2.gz KVOBBFBKSRIQGN-LLVKDONJSA-N 1 2 246.314 0.166 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cnc(C)n1C ZINC001038634179 710617074 /nfs/dbraw/zinc/61/70/74/710617074.db2.gz KVOBBFBKSRIQGN-LLVKDONJSA-N 1 2 246.314 0.166 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cnccc1C ZINC001038137926 710675457 /nfs/dbraw/zinc/67/54/57/710675457.db2.gz OSNBPTAHFFOJEL-LBPRGKRZSA-N 1 2 243.310 0.827 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cnccc1C ZINC001038137926 710675458 /nfs/dbraw/zinc/67/54/58/710675458.db2.gz OSNBPTAHFFOJEL-LBPRGKRZSA-N 1 2 243.310 0.827 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1cc(F)c[nH]1 ZINC001038532581 710691500 /nfs/dbraw/zinc/69/15/00/710691500.db2.gz NHSXPXXZIRYGIF-NSHDSACASA-N 1 2 249.289 0.981 20 30 BCEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1cc(F)c[nH]1 ZINC001038532581 710691503 /nfs/dbraw/zinc/69/15/03/710691503.db2.gz NHSXPXXZIRYGIF-NSHDSACASA-N 1 2 249.289 0.981 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cc(F)c[nH]1 ZINC001038541477 710692161 /nfs/dbraw/zinc/69/21/61/710692161.db2.gz HJEYZLQUJPYDTD-SNVBAGLBSA-N 1 2 235.262 0.591 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cc(F)c[nH]1 ZINC001038541477 710692162 /nfs/dbraw/zinc/69/21/62/710692162.db2.gz HJEYZLQUJPYDTD-SNVBAGLBSA-N 1 2 235.262 0.591 20 30 BCEDLO C#CC[NH+]1CCC(C)(NC(=O)c2nc[nH]n2)CC1 ZINC001045592481 710840100 /nfs/dbraw/zinc/84/01/00/710840100.db2.gz XWGMBOKRCOMWDK-UHFFFAOYSA-N 1 2 247.302 0.022 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1ccc(F)cn1 ZINC001038179793 711471769 /nfs/dbraw/zinc/47/17/69/711471769.db2.gz IMKREGTWBRCDTO-LLVKDONJSA-N 1 2 247.273 0.658 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccc(F)cn1 ZINC001038179793 711471770 /nfs/dbraw/zinc/47/17/70/711471770.db2.gz IMKREGTWBRCDTO-LLVKDONJSA-N 1 2 247.273 0.658 20 30 BCEDLO CC(=[NH+]NCCO)c1cc(F)c(N)c(F)c1 ZINC000382348654 711491006 /nfs/dbraw/zinc/49/10/06/711491006.db2.gz GAJJBSCBQZZAKM-UHFFFAOYSA-N 1 2 229.230 0.853 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)[C@H]1CCCO1 ZINC001038040403 711560138 /nfs/dbraw/zinc/56/01/38/711560138.db2.gz MPOUGCQREDSMLS-NWDGAFQWSA-N 1 2 236.315 0.379 20 30 BCEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)[C@H]1CCCO1 ZINC001038040403 711560140 /nfs/dbraw/zinc/56/01/40/711560140.db2.gz MPOUGCQREDSMLS-NWDGAFQWSA-N 1 2 236.315 0.379 20 30 BCEDLO NC(Cc1ccccc1)=[NH+]OCC1OCCO1 ZINC000191991275 711707624 /nfs/dbraw/zinc/70/76/24/711707624.db2.gz HTNPQZLHPGHNEA-UHFFFAOYSA-N 1 2 236.271 0.891 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1ccc(C)nc1 ZINC001038049922 711710949 /nfs/dbraw/zinc/71/09/49/711710949.db2.gz CBEGMHPDGDRGIO-ZDUSSCGKSA-N 1 2 243.310 0.827 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1ccc(C)nc1 ZINC001038049922 711710950 /nfs/dbraw/zinc/71/09/50/711710950.db2.gz CBEGMHPDGDRGIO-ZDUSSCGKSA-N 1 2 243.310 0.827 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)C1=CCCC1 ZINC001038159894 711759148 /nfs/dbraw/zinc/75/91/48/711759148.db2.gz ZWQMJHRUESBDBH-LBPRGKRZSA-N 1 2 218.300 0.920 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)C1=CCCC1 ZINC001038159894 711759149 /nfs/dbraw/zinc/75/91/49/711759149.db2.gz ZWQMJHRUESBDBH-LBPRGKRZSA-N 1 2 218.300 0.920 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1ccc(F)nc1 ZINC001038121321 711803023 /nfs/dbraw/zinc/80/30/23/711803023.db2.gz VYPKKDDWJHGCSE-LLVKDONJSA-N 1 2 247.273 0.658 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccc(F)nc1 ZINC001038121321 711803025 /nfs/dbraw/zinc/80/30/25/711803025.db2.gz VYPKKDDWJHGCSE-LLVKDONJSA-N 1 2 247.273 0.658 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cccn1C ZINC001038063876 711804043 /nfs/dbraw/zinc/80/40/43/711804043.db2.gz HXIJPSUKAGJJDV-LLVKDONJSA-N 1 2 231.299 0.462 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cccn1C ZINC001038063876 711804045 /nfs/dbraw/zinc/80/40/45/711804045.db2.gz HXIJPSUKAGJJDV-LLVKDONJSA-N 1 2 231.299 0.462 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1c[nH]nc1C ZINC001038582333 711876703 /nfs/dbraw/zinc/87/67/03/711876703.db2.gz WNPPSFNGKQSZAM-LLVKDONJSA-N 1 2 246.314 0.546 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1c[nH]nc1C ZINC001038582333 711876704 /nfs/dbraw/zinc/87/67/04/711876704.db2.gz WNPPSFNGKQSZAM-LLVKDONJSA-N 1 2 246.314 0.546 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1ccn(C)c1 ZINC001032354258 711913828 /nfs/dbraw/zinc/91/38/28/711913828.db2.gz VCXGIQFDRGGAAJ-STQMWFEESA-N 1 2 243.310 0.557 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1ccn(C)c1 ZINC001032354258 711913831 /nfs/dbraw/zinc/91/38/31/711913831.db2.gz VCXGIQFDRGGAAJ-STQMWFEESA-N 1 2 243.310 0.557 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)C1=CCOCC1 ZINC001032369310 711914780 /nfs/dbraw/zinc/91/47/80/711914780.db2.gz ZNNJOPHQCZOOIG-STQMWFEESA-N 1 2 246.310 0.251 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)C1=CCOCC1 ZINC001032369310 711914781 /nfs/dbraw/zinc/91/47/81/711914781.db2.gz ZNNJOPHQCZOOIG-STQMWFEESA-N 1 2 246.310 0.251 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1c[nH]nc1C ZINC001032552270 711925168 /nfs/dbraw/zinc/92/51/68/711925168.db2.gz FONVVYWWDWLLCC-QWRGUYRKSA-N 1 2 244.298 0.250 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1c[nH]nc1C ZINC001032552270 711925169 /nfs/dbraw/zinc/92/51/69/711925169.db2.gz FONVVYWWDWLLCC-QWRGUYRKSA-N 1 2 244.298 0.250 20 30 BCEDLO C=CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cnon1 ZINC001032692294 711933226 /nfs/dbraw/zinc/93/32/26/711933226.db2.gz AWYSFSMWBWXXRY-IUCAKERBSA-N 1 2 234.259 0.154 20 30 BCEDLO C=CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cnon1 ZINC001032692294 711933229 /nfs/dbraw/zinc/93/32/29/711933229.db2.gz AWYSFSMWBWXXRY-IUCAKERBSA-N 1 2 234.259 0.154 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cn[nH]c1 ZINC001038086094 711955725 /nfs/dbraw/zinc/95/57/25/711955725.db2.gz KMXQFXJWUSIIEM-LLVKDONJSA-N 1 2 232.287 0.237 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1cn[nH]c1 ZINC001038086094 711955726 /nfs/dbraw/zinc/95/57/26/711955726.db2.gz KMXQFXJWUSIIEM-LLVKDONJSA-N 1 2 232.287 0.237 20 30 BCEDLO C=CC[N@H+]1CC[C@@H]1CNC(=O)c1ncoc1C ZINC001038090456 711959254 /nfs/dbraw/zinc/95/92/54/711959254.db2.gz WFARWJUXVXNZPG-SNVBAGLBSA-N 1 2 235.287 0.973 20 30 BCEDLO C=CC[N@@H+]1CC[C@@H]1CNC(=O)c1ncoc1C ZINC001038090456 711959256 /nfs/dbraw/zinc/95/92/56/711959256.db2.gz WFARWJUXVXNZPG-SNVBAGLBSA-N 1 2 235.287 0.973 20 30 BCEDLO C#CC[N@H+]1CC[C@@H](N(C)C(=O)c2ccns2)C1 ZINC001033129284 711977593 /nfs/dbraw/zinc/97/75/93/711977593.db2.gz WEAZXHZHFBAYDQ-SNVBAGLBSA-N 1 2 249.339 0.923 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H](N(C)C(=O)c2ccns2)C1 ZINC001033129284 711977594 /nfs/dbraw/zinc/97/75/94/711977594.db2.gz WEAZXHZHFBAYDQ-SNVBAGLBSA-N 1 2 249.339 0.923 20 30 BCEDLO C#CC[N@H+]1CC[C@H](N(C)C(=O)c2nccs2)C1 ZINC001033523144 712001379 /nfs/dbraw/zinc/00/13/79/712001379.db2.gz XCJLMBAUPREBTE-JTQLQIEISA-N 1 2 249.339 0.923 20 30 BCEDLO C#CC[N@@H+]1CC[C@H](N(C)C(=O)c2nccs2)C1 ZINC001033523144 712001382 /nfs/dbraw/zinc/00/13/82/712001382.db2.gz XCJLMBAUPREBTE-JTQLQIEISA-N 1 2 249.339 0.923 20 30 BCEDLO C#CC1(O)CC[NH+]([C@@H](C)C(=O)OCC)CC1 ZINC000708142034 712183184 /nfs/dbraw/zinc/18/31/84/712183184.db2.gz BGBPUIBOMVFRML-JTQLQIEISA-N 1 2 225.288 0.398 20 30 BCEDLO C=CCNC(=O)C[NH2+][C@@H](C)c1cn(C)cn1 ZINC000709911439 712232501 /nfs/dbraw/zinc/23/25/01/712232501.db2.gz YXWNITRMMRWSBM-VIFPVBQESA-N 1 2 222.292 0.373 20 30 BCEDLO C[N@H+](CCC#N)C[C@@H]1C[C@@H]2COC[C@@H]2O1 ZINC000724637854 712392437 /nfs/dbraw/zinc/39/24/37/712392437.db2.gz BSQNPGPJBDSAOX-VWYCJHECSA-N 1 2 210.277 0.636 20 30 BCEDLO C[N@@H+](CCC#N)C[C@@H]1C[C@@H]2COC[C@@H]2O1 ZINC000724637854 712392438 /nfs/dbraw/zinc/39/24/38/712392438.db2.gz BSQNPGPJBDSAOX-VWYCJHECSA-N 1 2 210.277 0.636 20 30 BCEDLO C#CC[C@H](COC)[NH2+]Cc1nnc(C)s1 ZINC000716393001 712557995 /nfs/dbraw/zinc/55/79/95/712557995.db2.gz HHTQDNJKQQTDON-SECBINFHSA-N 1 2 225.317 0.974 20 30 BCEDLO C#CCC[C@H](O)CNc1cc[nH+]cc1F ZINC000717861114 712638989 /nfs/dbraw/zinc/63/89/89/712638989.db2.gz KAHLFBFEONROMF-VIFPVBQESA-N 1 2 208.236 0.829 20 30 BCEDLO C=CCC1(O)CC[NH+]([C@H]2CCOC2=O)CC1 ZINC000717423754 712658313 /nfs/dbraw/zinc/65/83/13/712658313.db2.gz KSZWAPHFEHCMPJ-JTQLQIEISA-N 1 2 225.288 0.705 20 30 BCEDLO N#CC[C@@H](O)C[N@@H+]1CCn2cccc2C1 ZINC000932523462 712717515 /nfs/dbraw/zinc/71/75/15/712717515.db2.gz AOXGQXIYJURJJU-LLVKDONJSA-N 1 2 205.261 0.578 20 30 BCEDLO N#CC[C@@H](O)C[N@H+]1CCn2cccc2C1 ZINC000932523462 712717518 /nfs/dbraw/zinc/71/75/18/712717518.db2.gz AOXGQXIYJURJJU-LLVKDONJSA-N 1 2 205.261 0.578 20 30 BCEDLO C#CC1(O)CC[NH+](Cc2ccon2)CC1 ZINC000720350084 712832435 /nfs/dbraw/zinc/83/24/35/712832435.db2.gz IMWZFJKMVZVKSK-UHFFFAOYSA-N 1 2 206.245 0.635 20 30 BCEDLO C=CC[NH+]1CCN(c2nccnc2OC)CC1 ZINC001165033647 721863148 /nfs/dbraw/zinc/86/31/48/721863148.db2.gz UIBVLHJOCDCJHA-UHFFFAOYSA-N 1 2 234.303 0.793 20 30 BCEDLO Cc1nc(N2CCN(CC#N)CC2)cc[nH+]1 ZINC000070994963 136210913 /nfs/dbraw/zinc/21/09/13/136210913.db2.gz DAPURXIVBLPOPQ-UHFFFAOYSA-N 1 2 217.276 0.431 20 30 BCEDLO N#CCCCCNC(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000602249660 349486607 /nfs/dbraw/zinc/48/66/07/349486607.db2.gz WRKPHAUHIRQOEJ-JTQLQIEISA-N 1 2 247.302 0.801 20 30 BCEDLO CN(Cc1[nH]cc[nH+]1)C(=O)NCC1(C#N)CC1 ZINC000602305975 349499004 /nfs/dbraw/zinc/49/90/04/349499004.db2.gz JNZFWMMABLQZEV-UHFFFAOYSA-N 1 2 233.275 0.855 20 30 BCEDLO C[N@H+](CC#Cc1ccccc1)CC(N)=O ZINC000276732147 398152667 /nfs/dbraw/zinc/15/26/67/398152667.db2.gz BRLHVSUEAUSOER-UHFFFAOYSA-N 1 2 202.257 0.455 20 30 BCEDLO C[N@@H+](CC#Cc1ccccc1)CC(N)=O ZINC000276732147 398152669 /nfs/dbraw/zinc/15/26/69/398152669.db2.gz BRLHVSUEAUSOER-UHFFFAOYSA-N 1 2 202.257 0.455 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)c1cccnn1 ZINC000602336034 349509536 /nfs/dbraw/zinc/50/95/36/349509536.db2.gz WTXGPDVNHCRMFF-NSHDSACASA-N 1 2 233.275 0.050 20 30 BCEDLO CC#CCN(C)CC[N@H+]1C[C@H]2CC[C@@H](C1)O2 ZINC000339752122 398163009 /nfs/dbraw/zinc/16/30/09/398163009.db2.gz KBAOMUKDHPEPHX-BETUJISGSA-N 1 2 222.332 0.805 20 30 BCEDLO CC#CCN(C)CC[N@@H+]1C[C@H]2CC[C@@H](C1)O2 ZINC000339752122 398163010 /nfs/dbraw/zinc/16/30/10/398163010.db2.gz KBAOMUKDHPEPHX-BETUJISGSA-N 1 2 222.332 0.805 20 30 BCEDLO C=CCNC(=O)C[N@@H+](C)Cc1cnn(CC)c1 ZINC000072989262 343984183 /nfs/dbraw/zinc/98/41/83/343984183.db2.gz ORANLNFQETYAEL-UHFFFAOYSA-N 1 2 236.319 0.637 20 30 BCEDLO C=CCNC(=O)C[N@H+](C)Cc1cnn(CC)c1 ZINC000072989262 343984184 /nfs/dbraw/zinc/98/41/84/343984184.db2.gz ORANLNFQETYAEL-UHFFFAOYSA-N 1 2 236.319 0.637 20 30 BCEDLO CC(=O)[C@@](C)(O)C[N@@H+]1CCC[C@@](C)(C#N)C1 ZINC000649423094 398222827 /nfs/dbraw/zinc/22/28/27/398222827.db2.gz JXSOXUXXWIIUDD-RYUDHWBXSA-N 1 2 224.304 0.952 20 30 BCEDLO CC(=O)[C@@](C)(O)C[N@H+]1CCC[C@@](C)(C#N)C1 ZINC000649423094 398222830 /nfs/dbraw/zinc/22/28/30/398222830.db2.gz JXSOXUXXWIIUDD-RYUDHWBXSA-N 1 2 224.304 0.952 20 30 BCEDLO CC(C)CC(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000558897751 398243913 /nfs/dbraw/zinc/24/39/13/398243913.db2.gz BHDNDJOUDQFCQJ-NSHDSACASA-N 1 2 211.309 0.993 20 30 BCEDLO N#Cc1nccc(NCCNc2cccc[nH+]2)n1 ZINC000576675115 365655217 /nfs/dbraw/zinc/65/52/17/365655217.db2.gz SOCMFTWMKCKGCE-UHFFFAOYSA-N 1 2 240.270 0.689 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)C1CC=CC1 ZINC000576758972 365679006 /nfs/dbraw/zinc/67/90/06/365679006.db2.gz MWAIFNONDNFPPX-LBPRGKRZSA-N 1 2 221.304 0.913 20 30 BCEDLO CC[C@@H](CC#N)[NH2+]CC(=O)NC(=O)NC1CC1 ZINC000576765002 365680499 /nfs/dbraw/zinc/68/04/99/365680499.db2.gz DMTBFSLYEAQYGI-QMMMGPOBSA-N 1 2 238.291 0.256 20 30 BCEDLO Cc1c[nH]c(CN2CCN(CC#N)CC2)[nH+]1 ZINC000600114596 342672351 /nfs/dbraw/zinc/67/23/51/342672351.db2.gz BOHLKTHALNRLGP-UHFFFAOYSA-N 1 2 219.292 0.359 20 30 BCEDLO Cc1[nH]c(CN2CC[C@](O)(CC#N)C2)[nH+]c1C ZINC000600167852 342694828 /nfs/dbraw/zinc/69/48/28/342694828.db2.gz RLOOETXKJOFXEO-GFCCVEGCSA-N 1 2 234.303 0.877 20 30 BCEDLO N#Cc1csc(C[NH+]2CCC(O)CC2)n1 ZINC000356088563 398289463 /nfs/dbraw/zinc/28/94/63/398289463.db2.gz PICWLCXPKVBHNX-UHFFFAOYSA-N 1 2 223.301 0.971 20 30 BCEDLO C[C@]1(O)CC[N@H+](Cc2nc(C#N)cs2)C1 ZINC000356144435 398289835 /nfs/dbraw/zinc/28/98/35/398289835.db2.gz ZIYJGGCDZYOAQW-JTQLQIEISA-N 1 2 223.301 0.971 20 30 BCEDLO C[C@]1(O)CC[N@@H+](Cc2nc(C#N)cs2)C1 ZINC000356144435 398289838 /nfs/dbraw/zinc/28/98/38/398289838.db2.gz ZIYJGGCDZYOAQW-JTQLQIEISA-N 1 2 223.301 0.971 20 30 BCEDLO C[C@@]1(O)CC[N@H+](Cc2nc(C#N)cs2)C1 ZINC000356144437 398289847 /nfs/dbraw/zinc/28/98/47/398289847.db2.gz ZIYJGGCDZYOAQW-SNVBAGLBSA-N 1 2 223.301 0.971 20 30 BCEDLO C[C@@]1(O)CC[N@@H+](Cc2nc(C#N)cs2)C1 ZINC000356144437 398289849 /nfs/dbraw/zinc/28/98/49/398289849.db2.gz ZIYJGGCDZYOAQW-SNVBAGLBSA-N 1 2 223.301 0.971 20 30 BCEDLO C=CCC[C@H](O)C[N@@H+]1CC[S@@](=O)[C@H](C)C1 ZINC000351333206 136244420 /nfs/dbraw/zinc/24/44/20/136244420.db2.gz UPGHXXGQQBOIDZ-JRPNMDOOSA-N 1 2 231.361 0.766 20 30 BCEDLO C=CCC[C@H](O)C[N@H+]1CC[S@@](=O)[C@H](C)C1 ZINC000351333206 136244421 /nfs/dbraw/zinc/24/44/21/136244421.db2.gz UPGHXXGQQBOIDZ-JRPNMDOOSA-N 1 2 231.361 0.766 20 30 BCEDLO Cn1c[nH+]cc1CNC(=O)N1CCCCO1 ZINC000329670102 136246076 /nfs/dbraw/zinc/24/60/76/136246076.db2.gz RQSQIKYKTTUCGX-UHFFFAOYSA-N 1 2 224.264 0.862 20 30 BCEDLO COC(=O)[C@H]1C[N@H+](CCC(C)(C)C#N)CCO1 ZINC000152013772 398327223 /nfs/dbraw/zinc/32/72/23/398327223.db2.gz RPNDLMMJXOPWMN-SNVBAGLBSA-N 1 2 240.303 0.800 20 30 BCEDLO COC(=O)[C@H]1C[N@@H+](CCC(C)(C)C#N)CCO1 ZINC000152013772 398327225 /nfs/dbraw/zinc/32/72/25/398327225.db2.gz RPNDLMMJXOPWMN-SNVBAGLBSA-N 1 2 240.303 0.800 20 30 BCEDLO Cn1ccc(C(=O)N[C@@](C)(C#N)C[NH+](C)C)c1 ZINC000580317239 346906924 /nfs/dbraw/zinc/90/69/24/346906924.db2.gz RDYZUBWQJQNEHM-LBPRGKRZSA-N 1 2 234.303 0.599 20 30 BCEDLO C[C@@H](CC1(C#N)CCOCC1)[NH2+]Cc1c[nH]nn1 ZINC000602713468 349705445 /nfs/dbraw/zinc/70/54/45/349705445.db2.gz BPINCMCHBMSSPC-JTQLQIEISA-N 1 2 249.318 0.993 20 30 BCEDLO C[C@@H](CC1(C#N)CCOCC1)[NH2+]Cc1cn[nH]n1 ZINC000602713468 349705447 /nfs/dbraw/zinc/70/54/47/349705447.db2.gz BPINCMCHBMSSPC-JTQLQIEISA-N 1 2 249.318 0.993 20 30 BCEDLO CCn1cc[nH+]c1/C=C/C(=O)N(C)CC#N ZINC000492316357 529549428 /nfs/dbraw/zinc/54/94/28/529549428.db2.gz GSXLVXGKJBZHLF-SNAWJCMRSA-N 1 2 218.260 0.898 20 30 BCEDLO N#CCCN1CC[NH+](Cc2ccc(CO)o2)CC1 ZINC000602748351 349711511 /nfs/dbraw/zinc/71/15/11/349711511.db2.gz MKXHBSJKDNJZCX-UHFFFAOYSA-N 1 2 249.314 0.803 20 30 BCEDLO C#CC[NH+]1CCN(CC(=O)N[C@H](C)CC)CC1 ZINC000045915521 342985797 /nfs/dbraw/zinc/98/57/97/342985797.db2.gz RTPZYHIXTXNMDW-GFCCVEGCSA-N 1 2 237.347 0.152 20 30 BCEDLO C#CCN1CC[NH+](CC(=O)N[C@H](C)CC)CC1 ZINC000045915521 342985799 /nfs/dbraw/zinc/98/57/99/342985799.db2.gz RTPZYHIXTXNMDW-GFCCVEGCSA-N 1 2 237.347 0.152 20 30 BCEDLO COCC[N@H+](CCC#N)C[C@H]1CCc2ncnn21 ZINC000602778602 349744554 /nfs/dbraw/zinc/74/45/54/349744554.db2.gz MMXDCLYIBQQBAI-LLVKDONJSA-N 1 2 249.318 0.627 20 30 BCEDLO COCC[N@@H+](CCC#N)C[C@H]1CCc2ncnn21 ZINC000602778602 349744556 /nfs/dbraw/zinc/74/45/56/349744556.db2.gz MMXDCLYIBQQBAI-LLVKDONJSA-N 1 2 249.318 0.627 20 30 BCEDLO COCCCNC(=O)[C@H](C)[NH2+][C@@H](C)CC#N ZINC000602861714 349773595 /nfs/dbraw/zinc/77/35/95/349773595.db2.gz HVFYLRINPWZYOR-UWVGGRQHSA-N 1 2 227.308 0.419 20 30 BCEDLO C[C@H](CC#N)[NH2+][C@@H](C)C(=O)NC(=O)NC1CC1 ZINC000602861694 349773657 /nfs/dbraw/zinc/77/36/57/349773657.db2.gz HOOBAJPXGKDURH-SFYZADRCSA-N 1 2 238.291 0.255 20 30 BCEDLO Cc1cc(NC(=O)C[NH2+][C@H](C)CC#N)on1 ZINC000602862693 349774249 /nfs/dbraw/zinc/77/42/49/349774249.db2.gz LSDSGASJGCBNPH-SSDOTTSWSA-N 1 2 222.248 0.813 20 30 BCEDLO C[C@@H](CC#N)[NH2+]CC(=O)NCc1cccnc1 ZINC000602863170 349774324 /nfs/dbraw/zinc/77/43/24/349774324.db2.gz OCHUJNUXTPPWKR-JTQLQIEISA-N 1 2 232.287 0.590 20 30 BCEDLO CCOCCCNC(=O)[C@@H](C)[NH2+][C@@H](C)CC#N ZINC000602862740 349774400 /nfs/dbraw/zinc/77/44/00/349774400.db2.gz LWBSHCBWTFGWLB-WDEREUQCSA-N 1 2 241.335 0.809 20 30 BCEDLO CCN(CCC#N)C(=O)C[NH2+][C@H](C)CC#N ZINC000602862769 349774627 /nfs/dbraw/zinc/77/46/27/349774627.db2.gz LXSJYGORCJLQBV-SNVBAGLBSA-N 1 2 222.292 0.640 20 30 BCEDLO C#CCNC(=O)N[C@H](C)[C@H](C)[NH+]1CCOCC1 ZINC000171575044 166181638 /nfs/dbraw/zinc/18/16/38/166181638.db2.gz RKHWSCVPSIBUFE-MNOVXSKESA-N 1 2 239.319 0.028 20 30 BCEDLO Cc1cc(NC(=O)C[NH2+][C@H](C)CC#N)n(C)n1 ZINC000602859797 349771061 /nfs/dbraw/zinc/77/10/61/349771061.db2.gz AROPJIARYUNUOZ-MRVPVSSYSA-N 1 2 235.291 0.559 20 30 BCEDLO N#CCNC(=O)C[N@@H+]1CCC[C@H]1c1cn[nH]c1 ZINC000602879445 349791030 /nfs/dbraw/zinc/79/10/30/349791030.db2.gz DXAHHBGZLAAGML-JTQLQIEISA-N 1 2 233.275 0.186 20 30 BCEDLO N#CCNC(=O)C[N@H+]1CCC[C@H]1c1cn[nH]c1 ZINC000602879445 349791031 /nfs/dbraw/zinc/79/10/31/349791031.db2.gz DXAHHBGZLAAGML-JTQLQIEISA-N 1 2 233.275 0.186 20 30 BCEDLO C[C@@H]1C[NH+](Cc2ccn(C)n2)C[C@@H](C)N1CC#N ZINC000602853532 349786984 /nfs/dbraw/zinc/78/69/84/349786984.db2.gz JRNNFWDBFSVFCO-VXGBXAGGSA-N 1 2 247.346 0.838 20 30 BCEDLO C=C(C)Cn1cc(C[N@H+](C)CCO)nn1 ZINC000640802743 362050380 /nfs/dbraw/zinc/05/03/80/362050380.db2.gz ASAIEZGZDZXBRU-UHFFFAOYSA-N 1 2 210.281 0.278 20 30 BCEDLO C=C(C)Cn1cc(C[N@@H+](C)CCO)nn1 ZINC000640802743 362050386 /nfs/dbraw/zinc/05/03/86/362050386.db2.gz ASAIEZGZDZXBRU-UHFFFAOYSA-N 1 2 210.281 0.278 20 30 BCEDLO C[C@H](CC#N)[NH2+][C@H](C)C(=O)N(C)CCC#N ZINC000602863698 349796074 /nfs/dbraw/zinc/79/60/74/349796074.db2.gz PLZGBIAOJSYQMT-NXEZZACHSA-N 1 2 222.292 0.639 20 30 BCEDLO CCNC(=O)NC(=O)[C@@H](C)[NH2+][C@H](C)CC#N ZINC000602865660 349797713 /nfs/dbraw/zinc/79/77/13/349797713.db2.gz XHOKZCFJWJOYNU-HTQZYQBOSA-N 1 2 226.280 0.112 20 30 BCEDLO C=CCN(CC=C)C(=O)[C@H]1COCC[N@H+]1CC ZINC000377310499 136269725 /nfs/dbraw/zinc/26/97/25/136269725.db2.gz VZYCXALLUXPKOQ-GFCCVEGCSA-N 1 2 238.331 0.908 20 30 BCEDLO C=CCN(CC=C)C(=O)[C@H]1COCC[N@@H+]1CC ZINC000377310499 136269726 /nfs/dbraw/zinc/26/97/26/136269726.db2.gz VZYCXALLUXPKOQ-GFCCVEGCSA-N 1 2 238.331 0.908 20 30 BCEDLO CCNC(=O)NC(=O)[C@H](C)[NH2+][C@H](C)CC#N ZINC000602865663 349797750 /nfs/dbraw/zinc/79/77/50/349797750.db2.gz XHOKZCFJWJOYNU-SFYZADRCSA-N 1 2 226.280 0.112 20 30 BCEDLO CCNC(=O)NC(=O)[C@H](C)[NH2+][C@@H](C)CC#N ZINC000602865666 349798272 /nfs/dbraw/zinc/79/82/72/349798272.db2.gz XHOKZCFJWJOYNU-YUMQZZPRSA-N 1 2 226.280 0.112 20 30 BCEDLO Cn1cc(N2CC[C@H]([NH2+]CCC#N)C2=O)cn1 ZINC000580543574 365734246 /nfs/dbraw/zinc/73/42/46/365734246.db2.gz IXVRIDDPEJQCCA-JTQLQIEISA-N 1 2 233.275 0.029 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@@H+](C)C[C@H](C)C#N ZINC000042324455 136272861 /nfs/dbraw/zinc/27/28/61/136272861.db2.gz RKMSUCFZWSAAMP-ZJUUUORDSA-N 1 2 209.293 0.769 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@H+](C)C[C@H](C)C#N ZINC000042324455 136272862 /nfs/dbraw/zinc/27/28/62/136272862.db2.gz RKMSUCFZWSAAMP-ZJUUUORDSA-N 1 2 209.293 0.769 20 30 BCEDLO C[C@H](CC#N)[NH2+][C@@H](C)C(=O)NC1(C#N)CCC1 ZINC000602870611 349801517 /nfs/dbraw/zinc/80/15/17/349801517.db2.gz NQUHQKFCOWJYPA-ZJUUUORDSA-N 1 2 234.303 0.829 20 30 BCEDLO CC#CC[NH2+]Cc1cn(CCCOC)nn1 ZINC000641024795 362141530 /nfs/dbraw/zinc/14/15/30/362141530.db2.gz VEGAZHDKVYSQGU-UHFFFAOYSA-N 1 2 222.292 0.428 20 30 BCEDLO CC#CC[N@@H+]1CCC[C@@H](CS(C)(=O)=O)C1 ZINC000336713766 136278299 /nfs/dbraw/zinc/27/82/99/136278299.db2.gz VSYJNXRXHOSTKN-LLVKDONJSA-N 1 2 229.345 0.766 20 30 BCEDLO CC#CC[N@H+]1CCC[C@@H](CS(C)(=O)=O)C1 ZINC000336713766 136278300 /nfs/dbraw/zinc/27/83/00/136278300.db2.gz VSYJNXRXHOSTKN-LLVKDONJSA-N 1 2 229.345 0.766 20 30 BCEDLO COc1nccc(C[NH2+][C@@H](C)CC#N)n1 ZINC000602871679 349803424 /nfs/dbraw/zinc/80/34/24/349803424.db2.gz UFVVCRPBDUHPTO-QMMMGPOBSA-N 1 2 206.249 0.877 20 30 BCEDLO COc1cncc(C[NH2+][C@H](C)CC#N)n1 ZINC000602871834 349803515 /nfs/dbraw/zinc/80/35/15/349803515.db2.gz XXDUFPKTZXUZMZ-MRVPVSSYSA-N 1 2 206.249 0.877 20 30 BCEDLO Cc1nocc1C[NH+]1CCN(CC#N)CC1 ZINC000295246567 136290395 /nfs/dbraw/zinc/29/03/95/136290395.db2.gz FONRTPPOARNSEZ-UHFFFAOYSA-N 1 2 220.276 0.624 20 30 BCEDLO N#CCC(=O)N1CC[NH+](Cc2ccco2)CC1 ZINC000274577172 136285121 /nfs/dbraw/zinc/28/51/21/136285121.db2.gz FXLADKYCSGLHFS-UHFFFAOYSA-N 1 2 233.271 0.837 20 30 BCEDLO CO/N=C/C(=O)N[C@H]1CCN(c2cccc[nH+]2)C1 ZINC000283521867 136286942 /nfs/dbraw/zinc/28/69/42/136286942.db2.gz SNQFTLMNEYLLQE-CEITULEQSA-N 1 2 248.286 0.409 20 30 BCEDLO CC#CC[NH2+]Cc1cn(Cc2ncc(C)o2)nn1 ZINC000641055106 362166719 /nfs/dbraw/zinc/16/67/19/362166719.db2.gz AHBJESPYPUTHJF-UHFFFAOYSA-N 1 2 245.286 0.736 20 30 BCEDLO N#Cc1ccc(C(=O)Nc2cc[nH+]cc2O)o1 ZINC000344117290 343345479 /nfs/dbraw/zinc/34/54/79/343345479.db2.gz BIWZZQDQPPZFGX-UHFFFAOYSA-N 1 2 229.195 0.926 20 30 BCEDLO CCOC(=O)C[C@H](O)C[N@H+](CC)CCC#N ZINC000135025434 343489338 /nfs/dbraw/zinc/48/93/38/343489338.db2.gz MZSZEWPXWOZQHJ-JTQLQIEISA-N 1 2 228.292 0.536 20 30 BCEDLO CCOC(=O)C[C@H](O)C[N@@H+](CC)CCC#N ZINC000135025434 343489340 /nfs/dbraw/zinc/48/93/40/343489340.db2.gz MZSZEWPXWOZQHJ-JTQLQIEISA-N 1 2 228.292 0.536 20 30 BCEDLO C#CCNC(=O)CC[N@@H+]1CCC[C@@H]1c1ncon1 ZINC000491122287 259363090 /nfs/dbraw/zinc/36/30/90/259363090.db2.gz VFDIJBZGXHZZRF-SNVBAGLBSA-N 1 2 248.286 0.346 20 30 BCEDLO C#CCNC(=O)CC[N@H+]1CCC[C@@H]1c1ncon1 ZINC000491122287 259363091 /nfs/dbraw/zinc/36/30/91/259363091.db2.gz VFDIJBZGXHZZRF-SNVBAGLBSA-N 1 2 248.286 0.346 20 30 BCEDLO CO[C@H]1C[N@H+](C[C@H](O)CC2(C#N)CC2)CCO1 ZINC000602896380 349812819 /nfs/dbraw/zinc/81/28/19/349812819.db2.gz GDPGLHDJUPEWTG-GHMZBOCLSA-N 1 2 240.303 0.346 20 30 BCEDLO CO[C@H]1C[N@@H+](C[C@H](O)CC2(C#N)CC2)CCO1 ZINC000602896380 349812826 /nfs/dbraw/zinc/81/28/26/349812826.db2.gz GDPGLHDJUPEWTG-GHMZBOCLSA-N 1 2 240.303 0.346 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)[C@@H]1CCSC1 ZINC000580557162 365763105 /nfs/dbraw/zinc/76/31/05/365763105.db2.gz IYLXNSSAOZQOMO-MWLCHTKSSA-N 1 2 241.360 0.700 20 30 BCEDLO C=CC[N@H+]1C[C@@H](OC)C[C@]1(C)C(=O)OC ZINC000602936723 349824054 /nfs/dbraw/zinc/82/40/54/349824054.db2.gz FOQSZXYAQQNQMG-GXSJLCMTSA-N 1 2 213.277 0.825 20 30 BCEDLO C=CC[N@@H+]1C[C@@H](OC)C[C@]1(C)C(=O)OC ZINC000602936723 349824056 /nfs/dbraw/zinc/82/40/56/349824056.db2.gz FOQSZXYAQQNQMG-GXSJLCMTSA-N 1 2 213.277 0.825 20 30 BCEDLO Cn1cc[nH+]c1CNc1cnc(C#N)cn1 ZINC000071178167 343625402 /nfs/dbraw/zinc/62/54/02/343625402.db2.gz BRKNGIMLEAZMFU-UHFFFAOYSA-N 1 2 214.232 0.694 20 30 BCEDLO CC[C@H](C#N)C(=O)NCc1[nH]c[nH+]c1C ZINC000380028901 343671473 /nfs/dbraw/zinc/67/14/73/343671473.db2.gz XMRRVWZJOPPWNS-MRVPVSSYSA-N 1 2 206.249 0.884 20 30 BCEDLO COC(=O)[C@@]1(C)C[C@H](OC)C[N@@H+]1CCCC#N ZINC000602958161 349830042 /nfs/dbraw/zinc/83/00/42/349830042.db2.gz WXSYKOZOEGMCDO-CMPLNLGQSA-N 1 2 240.303 0.943 20 30 BCEDLO COC(=O)[C@@]1(C)C[C@H](OC)C[N@H+]1CCCC#N ZINC000602958161 349830044 /nfs/dbraw/zinc/83/00/44/349830044.db2.gz WXSYKOZOEGMCDO-CMPLNLGQSA-N 1 2 240.303 0.943 20 30 BCEDLO C[N@H+](CC(=O)N1CCC1)[C@H]1CCC[C@H]1C#N ZINC000602976270 349840848 /nfs/dbraw/zinc/84/08/48/349840848.db2.gz NKHOKFJAHWJBNQ-QWRGUYRKSA-N 1 2 221.304 0.843 20 30 BCEDLO C[N@@H+](CC(=O)N1CCC1)[C@H]1CCC[C@H]1C#N ZINC000602976270 349840849 /nfs/dbraw/zinc/84/08/49/349840849.db2.gz NKHOKFJAHWJBNQ-QWRGUYRKSA-N 1 2 221.304 0.843 20 30 BCEDLO C=CC[N@@H+]1CCO[C@](C)(C(=O)OCC)C1 ZINC000603001267 349852034 /nfs/dbraw/zinc/85/20/34/349852034.db2.gz CJMNTLDNRMFYDV-NSHDSACASA-N 1 2 213.277 0.826 20 30 BCEDLO C=CC[N@H+]1CCO[C@](C)(C(=O)OCC)C1 ZINC000603001267 349852036 /nfs/dbraw/zinc/85/20/36/349852036.db2.gz CJMNTLDNRMFYDV-NSHDSACASA-N 1 2 213.277 0.826 20 30 BCEDLO NC(CCO)=[NH+]OC/C(Cl)=C/Cl ZINC000121412066 349878194 /nfs/dbraw/zinc/87/81/94/349878194.db2.gz MIAQMHOQABFMBB-HYXAFXHYSA-N 1 2 213.064 0.977 20 30 BCEDLO C=CCCCn1cc(C[C@H]([NH3+])C(=O)OC)nn1 ZINC000603198061 349883974 /nfs/dbraw/zinc/88/39/74/349883974.db2.gz KSFZVNDENYOXJZ-JTQLQIEISA-N 1 2 238.291 0.287 20 30 BCEDLO CC#CC[NH2+]Cc1cn(CC2(C#N)CC2)nn1 ZINC000603227499 349889763 /nfs/dbraw/zinc/88/97/63/349889763.db2.gz QTBWBXJCZGOFLN-UHFFFAOYSA-N 1 2 229.287 0.695 20 30 BCEDLO C=C[C@@H]([NH2+]C[C@H]1C[C@@H](OC)C1)C(=O)OC ZINC000600615451 344337102 /nfs/dbraw/zinc/33/71/02/344337102.db2.gz OSMFSGRKBJMPRZ-KXUCPTDWSA-N 1 2 213.277 0.729 20 30 BCEDLO C[C@@H](C#N)C[N@H+](C)[C@@H]1CCCCNC1=O ZINC000042461042 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CC#CCNC(=O)[C@H]1CCn2cc[nH+]c2C1 ZINC000154410600 345034314 /nfs/dbraw/zinc/03/43/14/345034314.db2.gz KEARRZWGVRDFTD-JTQLQIEISA-N 1 2 217.272 0.585 20 30 BCEDLO C=C(C)CS(=O)(=O)N1CC[N@@H+](C)C(C)(C)C1 ZINC000641593672 362535803 /nfs/dbraw/zinc/53/58/03/362535803.db2.gz VMLAOCHDUAFJFE-UHFFFAOYSA-N 1 2 246.376 0.918 20 30 BCEDLO C=C(C)CS(=O)(=O)N1CC[N@H+](C)C(C)(C)C1 ZINC000641593672 362535807 /nfs/dbraw/zinc/53/58/07/362535807.db2.gz VMLAOCHDUAFJFE-UHFFFAOYSA-N 1 2 246.376 0.918 20 30 BCEDLO CC#CC[C@H](CO)Nc1cc[nH+]cc1F ZINC000641647520 362573915 /nfs/dbraw/zinc/57/39/15/362573915.db2.gz WIXYJCPYFQXRPM-SECBINFHSA-N 1 2 208.236 0.829 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H](S(C)(=O)=O)C1 ZINC000306293713 345155214 /nfs/dbraw/zinc/15/52/14/345155214.db2.gz VDNZOWQTFRWBTP-VIFPVBQESA-N 1 2 201.291 0.129 20 30 BCEDLO CC#CC[N@H+]1CC[C@H](S(C)(=O)=O)C1 ZINC000306293713 345155217 /nfs/dbraw/zinc/15/52/17/345155217.db2.gz VDNZOWQTFRWBTP-VIFPVBQESA-N 1 2 201.291 0.129 20 30 BCEDLO 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C=C[C@H](C(=O)OC)[N@@H+](CCO)CC1CC1 ZINC000586774720 346096464 /nfs/dbraw/zinc/09/64/64/346096464.db2.gz JEKQENVAWSKXFF-SNVBAGLBSA-N 1 2 213.277 0.418 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+](CCO)CC1CC1 ZINC000586774719 346096723 /nfs/dbraw/zinc/09/67/23/346096723.db2.gz JEKQENVAWSKXFF-JTQLQIEISA-N 1 2 213.277 0.418 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+](CCO)CC1CC1 ZINC000586774719 346096724 /nfs/dbraw/zinc/09/67/24/346096724.db2.gz JEKQENVAWSKXFF-JTQLQIEISA-N 1 2 213.277 0.418 20 30 BCEDLO C=C[C@@H]1OCC[C@H]1NC(=O)[C@@H]1C[C@H]1c1c[nH+]c[nH]1 ZINC000635991167 346142016 /nfs/dbraw/zinc/14/20/16/346142016.db2.gz GCFRQXSPWCMFAK-BFLSOPEQSA-N 1 2 247.298 0.973 20 30 BCEDLO C=C[C@@H]1OCC[C@H]1NC(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1 ZINC000635991167 346142018 /nfs/dbraw/zinc/14/20/18/346142018.db2.gz GCFRQXSPWCMFAK-BFLSOPEQSA-N 1 2 247.298 0.973 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1CCC[C@@](C)(O)C1 ZINC000300769922 346503028 /nfs/dbraw/zinc/50/30/28/346503028.db2.gz ASQDEIKQCKGLRQ-GXSJLCMTSA-N 1 2 213.277 0.561 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1CCC[C@@](C)(O)C1 ZINC000300769922 346503032 /nfs/dbraw/zinc/50/30/32/346503032.db2.gz ASQDEIKQCKGLRQ-GXSJLCMTSA-N 1 2 213.277 0.561 20 30 BCEDLO C=CC[C@@H](CO)NC(=O)C(C)(C)c1c[nH]c[nH+]1 ZINC000621991265 370647861 /nfs/dbraw/zinc/64/78/61/370647861.db2.gz MFEFDDNIEXRACM-VIFPVBQESA-N 1 2 237.303 0.741 20 30 BCEDLO N#Cc1cccc(C(=O)NCCn2cc[nH+]c2)n1 ZINC000589307736 346688840 /nfs/dbraw/zinc/68/88/40/346688840.db2.gz AJMUMUCYKZQKOD-UHFFFAOYSA-N 1 2 241.254 0.580 20 30 BCEDLO Cc1cc(C(=O)N[C@@](C)(C#N)C[NH+](C)C)on1 ZINC000589826901 346741771 /nfs/dbraw/zinc/74/17/71/346741771.db2.gz ADCDASMRLNXONJ-NSHDSACASA-N 1 2 236.275 0.557 20 30 BCEDLO CN(CC#N)C(=O)[C@@H]1CCc2[nH+]ccn2C1 ZINC000364399803 347407947 /nfs/dbraw/zinc/40/79/47/347407947.db2.gz LWALHVOUKAQFAY-SECBINFHSA-N 1 2 218.260 0.427 20 30 BCEDLO C=CCNC(=O)[C@@H]1COCC[N@@H+]1CC1CCC1 ZINC000364297433 347364635 /nfs/dbraw/zinc/36/46/35/347364635.db2.gz XVBASBHSAGHUSH-LBPRGKRZSA-N 1 2 238.331 0.790 20 30 BCEDLO C=CCNC(=O)[C@@H]1COCC[N@H+]1CC1CCC1 ZINC000364297433 347364639 /nfs/dbraw/zinc/36/46/39/347364639.db2.gz XVBASBHSAGHUSH-LBPRGKRZSA-N 1 2 238.331 0.790 20 30 BCEDLO N#Cc1cncc(N2CC(n3cc[nH+]c3)C2)n1 ZINC000582118829 347384279 /nfs/dbraw/zinc/38/42/79/347384279.db2.gz RDOFVXWKBHVJMI-UHFFFAOYSA-N 1 2 226.243 0.606 20 30 BCEDLO C#C[C@@H](C)NC(=O)C1([NH+]2CCOCC2)CCC1 ZINC000364387071 347399149 /nfs/dbraw/zinc/39/91/49/347399149.db2.gz QTLRJAPKGDMQMP-LLVKDONJSA-N 1 2 236.315 0.379 20 30 BCEDLO CCC[N@@H+](CC#N)CCCC(=O)NC(N)=O ZINC000194972546 347437130 /nfs/dbraw/zinc/43/71/30/347437130.db2.gz VLXKWVMIHOGJPV-UHFFFAOYSA-N 1 2 226.280 0.197 20 30 BCEDLO CCC[N@H+](CC#N)CCCC(=O)NC(N)=O ZINC000194972546 347437132 /nfs/dbraw/zinc/43/71/32/347437132.db2.gz VLXKWVMIHOGJPV-UHFFFAOYSA-N 1 2 226.280 0.197 20 30 BCEDLO C=C(C)[C@@H](CO)[N@@H+]1CCN(C(C)C)C(=O)C1 ZINC000679542216 488357779 /nfs/dbraw/zinc/35/77/79/488357779.db2.gz ZKRMVXZMWJHAIF-LLVKDONJSA-N 1 2 226.320 0.476 20 30 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C[N@H+](Cc1ccncc1C#N)C1(CO)CC1 ZINC000592123438 347737616 /nfs/dbraw/zinc/73/76/16/347737616.db2.gz UIFGRNJESZBGOB-UHFFFAOYSA-N 1 2 217.272 0.910 20 30 BCEDLO C[N@@H+](Cc1ccncc1C#N)C1(CO)CC1 ZINC000592123438 347737619 /nfs/dbraw/zinc/73/76/19/347737619.db2.gz UIFGRNJESZBGOB-UHFFFAOYSA-N 1 2 217.272 0.910 20 30 BCEDLO CC[C@H](C)NC(=O)C[N@@H+]1CC[C@](O)(CC#N)C1 ZINC000592147420 347740112 /nfs/dbraw/zinc/74/01/12/347740112.db2.gz LOZRLFZBBFZAGO-CMPLNLGQSA-N 1 2 239.319 0.252 20 30 BCEDLO CC[C@H](C)NC(=O)C[N@H+]1CC[C@](O)(CC#N)C1 ZINC000592147420 347740115 /nfs/dbraw/zinc/74/01/15/347740115.db2.gz LOZRLFZBBFZAGO-CMPLNLGQSA-N 1 2 239.319 0.252 20 30 BCEDLO COc1ccnc(C[N@@H+]2CC[C@@](O)(CC#N)C2)c1 ZINC000592152074 347743051 /nfs/dbraw/zinc/74/30/51/347743051.db2.gz TVKVSJVVPZUHQB-ZDUSSCGKSA-N 1 2 247.298 0.941 20 30 BCEDLO COc1ccnc(C[N@H+]2CC[C@@](O)(CC#N)C2)c1 ZINC000592152074 347743054 /nfs/dbraw/zinc/74/30/54/347743054.db2.gz TVKVSJVVPZUHQB-ZDUSSCGKSA-N 1 2 247.298 0.941 20 30 BCEDLO COc1nccnc1C[N@@H+]1CC[C@@](O)(CC#N)C1 ZINC000592524581 347795024 /nfs/dbraw/zinc/79/50/24/347795024.db2.gz GEKPKADPVNSGSL-LBPRGKRZSA-N 1 2 248.286 0.336 20 30 BCEDLO COc1nccnc1C[N@H+]1CC[C@@](O)(CC#N)C1 ZINC000592524581 347795026 /nfs/dbraw/zinc/79/50/26/347795026.db2.gz GEKPKADPVNSGSL-LBPRGKRZSA-N 1 2 248.286 0.336 20 30 BCEDLO CC[C@@H]1COC(C)(C)C[N@@H+]1CC(=O)NCC#N ZINC000593057279 347848032 /nfs/dbraw/zinc/84/80/32/347848032.db2.gz SBPTXVMNGMSTAE-SNVBAGLBSA-N 1 2 239.319 0.516 20 30 BCEDLO CC[C@@H]1COC(C)(C)C[N@H+]1CC(=O)NCC#N ZINC000593057279 347848034 /nfs/dbraw/zinc/84/80/34/347848034.db2.gz SBPTXVMNGMSTAE-SNVBAGLBSA-N 1 2 239.319 0.516 20 30 BCEDLO N#Cc1cc(C[N@H+]2C[C@@H]3C[C@H]2C[S@]3=O)ccn1 ZINC000593100534 347856877 /nfs/dbraw/zinc/85/68/77/347856877.db2.gz OICLULMXBPKSOG-NVGCLXPQSA-N 1 2 247.323 0.658 20 30 BCEDLO N#Cc1cc(C[N@@H+]2C[C@@H]3C[C@H]2C[S@]3=O)ccn1 ZINC000593100534 347856878 /nfs/dbraw/zinc/85/68/78/347856878.db2.gz OICLULMXBPKSOG-NVGCLXPQSA-N 1 2 247.323 0.658 20 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0.235 20 30 BCEDLO CC[C@H](CC#N)[NH2+]CC(=O)NCc1cccnc1 ZINC000594009373 347985180 /nfs/dbraw/zinc/98/51/80/347985180.db2.gz GBTHHESTEAGBFK-GFCCVEGCSA-N 1 2 246.314 0.980 20 30 BCEDLO CC[C@H](CC#N)[NH2+]CC(=O)NC[C@H]1CCCO1 ZINC000594009998 347985580 /nfs/dbraw/zinc/98/55/80/347985580.db2.gz TXUJVNGAFDUKSP-GHMZBOCLSA-N 1 2 239.319 0.563 20 30 BCEDLO Cc1noc(C[N@H+](C)CCOCCC#N)n1 ZINC000594055469 348009889 /nfs/dbraw/zinc/00/98/89/348009889.db2.gz LWCUVWLPASAWFE-UHFFFAOYSA-N 1 2 224.264 0.740 20 30 BCEDLO Cc1noc(C[N@@H+](C)CCOCCC#N)n1 ZINC000594055469 348009891 /nfs/dbraw/zinc/00/98/91/348009891.db2.gz LWCUVWLPASAWFE-UHFFFAOYSA-N 1 2 224.264 0.740 20 30 BCEDLO C=C[C@@H]([NH2+]CC1(COC)CC1)C(=O)OC ZINC000594552062 348068421 /nfs/dbraw/zinc/06/84/21/348068421.db2.gz JBSGNZLKHKCVFS-SECBINFHSA-N 1 2 213.277 0.730 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@H+](C)Cc1cccnc1 ZINC000119068454 348200103 /nfs/dbraw/zinc/20/01/03/348200103.db2.gz YNXJVAOBARNZND-LLVKDONJSA-N 1 2 231.299 0.651 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@@H+](C)Cc1cccnc1 ZINC000119068454 348200106 /nfs/dbraw/zinc/20/01/06/348200106.db2.gz YNXJVAOBARNZND-LLVKDONJSA-N 1 2 231.299 0.651 20 30 BCEDLO C=C[C@H](C(=O)OC)N(C)Cc1[nH]cc[nH+]1 ZINC000595402411 348239126 /nfs/dbraw/zinc/23/91/26/348239126.db2.gz YVMGOHRCCZIXLX-MRVPVSSYSA-N 1 2 209.249 0.569 20 30 BCEDLO C[C@H](CC#N)[N@H+](C)CCN1C(=O)CN(C)C1=O ZINC000595346599 348236064 /nfs/dbraw/zinc/23/60/64/348236064.db2.gz YZWYLZWSIQCVQD-SECBINFHSA-N 1 2 238.291 0.114 20 30 BCEDLO C[C@H](CC#N)[N@@H+](C)CCN1C(=O)CN(C)C1=O ZINC000595346599 348236065 /nfs/dbraw/zinc/23/60/65/348236065.db2.gz YZWYLZWSIQCVQD-SECBINFHSA-N 1 2 238.291 0.114 20 30 BCEDLO C[C@H]1CN(CCO)CC[N@@H+]1CCCC#N ZINC000595522860 348270239 /nfs/dbraw/zinc/27/02/39/348270239.db2.gz OWOWXCBJPIAQAB-NSHDSACASA-N 1 2 211.309 0.289 20 30 BCEDLO C[C@H]1CN(CCO)CC[N@H+]1CCCC#N ZINC000595522860 348270242 /nfs/dbraw/zinc/27/02/42/348270242.db2.gz OWOWXCBJPIAQAB-NSHDSACASA-N 1 2 211.309 0.289 20 30 BCEDLO CC[C@@H](CC#N)[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1OC ZINC000595531364 348273724 /nfs/dbraw/zinc/27/37/24/348273724.db2.gz XQXMCNGUJUVWAK-AEJSXWLSSA-N 1 2 246.332 0.080 20 30 BCEDLO C=C[C@@H](C(=O)OC)N(C)Cc1c[nH+]c[nH]1 ZINC000595591111 348277646 /nfs/dbraw/zinc/27/76/46/348277646.db2.gz DFKUUJXRYIJVNA-VIFPVBQESA-N 1 2 209.249 0.569 20 30 BCEDLO C=C[C@@H](C(=O)OC)N(C)Cc1c[nH]c[nH+]1 ZINC000595591111 348277647 /nfs/dbraw/zinc/27/76/47/348277647.db2.gz DFKUUJXRYIJVNA-VIFPVBQESA-N 1 2 209.249 0.569 20 30 BCEDLO C[C@H](C#N)N(CC[NH+]1CCOCC1)C1CC1 ZINC000595722056 348328335 /nfs/dbraw/zinc/32/83/35/348328335.db2.gz YSVSYOPMKRGIIC-LLVKDONJSA-N 1 2 223.320 0.695 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1CC[C@@]2(O)C[C@H]2C1 ZINC000595760149 348332902 /nfs/dbraw/zinc/33/29/02/348332902.db2.gz ZGQLBWQVAOOHCK-ATZCPNFKSA-N 1 2 211.261 0.171 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1CC[C@@]2(O)C[C@H]2C1 ZINC000595760149 348332903 /nfs/dbraw/zinc/33/29/03/348332903.db2.gz ZGQLBWQVAOOHCK-ATZCPNFKSA-N 1 2 211.261 0.171 20 30 BCEDLO Cn1cc(C[N@H+](C)CCOCCC#N)nn1 ZINC000595761015 348332999 /nfs/dbraw/zinc/33/29/99/348332999.db2.gz YGDQXAUEEMIACU-UHFFFAOYSA-N 1 2 223.280 0.177 20 30 BCEDLO Cn1cc(C[N@@H+](C)CCOCCC#N)nn1 ZINC000595761015 348333002 /nfs/dbraw/zinc/33/30/02/348333002.db2.gz YGDQXAUEEMIACU-UHFFFAOYSA-N 1 2 223.280 0.177 20 30 BCEDLO CC[N@H+](CCC(=O)NC(=O)NC)[C@@H](C)C#N ZINC000595812955 348352436 /nfs/dbraw/zinc/35/24/36/348352436.db2.gz POZKZCYOWIWHSU-QMMMGPOBSA-N 1 2 226.280 0.066 20 30 BCEDLO CC[N@@H+](CCC(=O)NC(=O)NC)[C@@H](C)C#N ZINC000595812955 348352437 /nfs/dbraw/zinc/35/24/37/348352437.db2.gz POZKZCYOWIWHSU-QMMMGPOBSA-N 1 2 226.280 0.066 20 30 BCEDLO C[C@@]1(C#N)CC[N@H+](CC(=O)NC2CC2)C1 ZINC000595833303 348367410 /nfs/dbraw/zinc/36/74/10/348367410.db2.gz BXHUYQHYDFGDIY-NSHDSACASA-N 1 2 207.277 0.501 20 30 BCEDLO C[C@@]1(C#N)CC[N@@H+](CC(=O)NC2CC2)C1 ZINC000595833303 348367413 /nfs/dbraw/zinc/36/74/13/348367413.db2.gz BXHUYQHYDFGDIY-NSHDSACASA-N 1 2 207.277 0.501 20 30 BCEDLO CCN(CCC#N)C(=O)C[N@@H+]1CC[C@](C)(C#N)C1 ZINC000595840244 348373873 /nfs/dbraw/zinc/37/38/73/348373873.db2.gz PUHQXXKRWFIRHH-CYBMUJFWSA-N 1 2 248.330 0.984 20 30 BCEDLO CCN(CCC#N)C(=O)C[N@H+]1CC[C@](C)(C#N)C1 ZINC000595840244 348373876 /nfs/dbraw/zinc/37/38/76/348373876.db2.gz PUHQXXKRWFIRHH-CYBMUJFWSA-N 1 2 248.330 0.984 20 30 BCEDLO CN(C(=O)C[N@@H+]1CC[C@@](C)(C#N)C1)C1CC1 ZINC000595840179 348373905 /nfs/dbraw/zinc/37/39/05/348373905.db2.gz OJSAJCWLGBCPQA-LBPRGKRZSA-N 1 2 221.304 0.843 20 30 BCEDLO CN(C(=O)C[N@H+]1CC[C@@](C)(C#N)C1)C1CC1 ZINC000595840179 348373907 /nfs/dbraw/zinc/37/39/07/348373907.db2.gz OJSAJCWLGBCPQA-LBPRGKRZSA-N 1 2 221.304 0.843 20 30 BCEDLO CCN1CC[C@@H]([N@@H+]2CC[C@@](C)(C#N)C2)C1=O ZINC000595842121 348376730 /nfs/dbraw/zinc/37/67/30/348376730.db2.gz PQWBSQYFIMNVMR-PWSUYJOCSA-N 1 2 221.304 0.843 20 30 BCEDLO CCN1CC[C@@H]([N@H+]2CC[C@@](C)(C#N)C2)C1=O ZINC000595842121 348376735 /nfs/dbraw/zinc/37/67/35/348376735.db2.gz PQWBSQYFIMNVMR-PWSUYJOCSA-N 1 2 221.304 0.843 20 30 BCEDLO C[C@]1(C#N)CC[N@H+](CCn2cncn2)C1 ZINC000595842718 348378827 /nfs/dbraw/zinc/37/88/27/348378827.db2.gz ZCBFNUQAJXFIFL-SNVBAGLBSA-N 1 2 205.265 0.514 20 30 BCEDLO C[C@]1(C#N)CC[N@@H+](CCn2cncn2)C1 ZINC000595842718 348378830 /nfs/dbraw/zinc/37/88/30/348378830.db2.gz ZCBFNUQAJXFIFL-SNVBAGLBSA-N 1 2 205.265 0.514 20 30 BCEDLO C[C@H](Cn1cc[nH+]c1)Nc1c(C#N)cnn1C ZINC000596079743 348439622 /nfs/dbraw/zinc/43/96/22/348439622.db2.gz WUXVLSPAUSMBCH-SECBINFHSA-N 1 2 230.275 0.989 20 30 BCEDLO N#Cc1cncnc1N1CCc2[nH+]c[nH]c2C1 ZINC000596236235 348482073 /nfs/dbraw/zinc/48/20/73/348482073.db2.gz FKDBSOPFYSLSPA-UHFFFAOYSA-N 1 2 226.243 0.634 20 30 BCEDLO C[C@H](C#N)CNC(=O)N[C@@H](C)c1[nH+]ccn1C ZINC000596552660 348576392 /nfs/dbraw/zinc/57/63/92/348576392.db2.gz UGLQPOHQWVZLBN-BDAKNGLRSA-N 1 2 235.291 0.940 20 30 BCEDLO CC[C@H](C#N)NC(=O)[C@@H]1C[C@H]1c1c[nH+]cn1C ZINC000597040015 348647970 /nfs/dbraw/zinc/64/79/70/348647970.db2.gz PPLPDODFFPUUQJ-OPRDCNLKSA-N 1 2 232.287 0.942 20 30 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ZINC000611140369 491071896 /nfs/dbraw/zinc/07/18/96/491071896.db2.gz XKPJFDSAMPMCJN-GHMZBOCLSA-N 1 2 243.303 0.187 20 30 BCEDLO N#Cc1csc(C[NH2+][C@@]2(CO)CCOC2)n1 ZINC000336693719 181167124 /nfs/dbraw/zinc/16/71/24/181167124.db2.gz XVCBPLYRTOIUIZ-SNVBAGLBSA-N 1 2 239.300 0.256 20 30 BCEDLO C[NH+]1CCN(c2ncc(C#N)cc2F)CC1 ZINC000413022407 191343355 /nfs/dbraw/zinc/34/33/55/191343355.db2.gz DOAOIKDGTPNOQX-UHFFFAOYSA-N 1 2 220.251 0.844 20 30 BCEDLO C[N@H+](CC(=O)NC1CCCC1)[C@@H]1COC[C@H]1O ZINC000329193701 355903467 /nfs/dbraw/zinc/90/34/67/355903467.db2.gz SNPQJYQWSPAWPU-GHMZBOCLSA-N 1 2 242.319 0.577 20 30 BCEDLO C[N@@H+](CC(=O)NC1CCCC1)[C@@H]1COC[C@H]1O ZINC000329193701 355903472 /nfs/dbraw/zinc/90/34/72/355903472.db2.gz SNPQJYQWSPAWPU-GHMZBOCLSA-N 1 2 242.319 0.577 20 30 BCEDLO N#CC1CC[NH+]([C@H]2CC(=O)N(C3CC3)C2=O)CC1 ZINC000329251299 355907986 /nfs/dbraw/zinc/90/79/86/355907986.db2.gz UVHAHQWNWLPDLG-NSHDSACASA-N 1 2 247.298 0.512 20 30 BCEDLO N#C[C@@H]1CC[C@H]([N@@H+]2CCn3nncc3C2)C1 ZINC000583639552 355940565 /nfs/dbraw/zinc/94/05/65/355940565.db2.gz JZKDIHMACVRZLF-ZJUUUORDSA-N 1 2 217.276 0.786 20 30 BCEDLO N#C[C@@H]1CC[C@H]([N@H+]2CCn3nncc3C2)C1 ZINC000583639552 355940570 /nfs/dbraw/zinc/94/05/70/355940570.db2.gz JZKDIHMACVRZLF-ZJUUUORDSA-N 1 2 217.276 0.786 20 30 BCEDLO COC(=O)[C@H]1C[N@@H+]([C@@H](C)CCC#N)CCO1 ZINC000351405786 355984410 /nfs/dbraw/zinc/98/44/10/355984410.db2.gz CVKKNHZLXSYURS-VHSXEESVSA-N 1 2 226.276 0.552 20 30 BCEDLO COC(=O)[C@H]1C[N@H+]([C@@H](C)CCC#N)CCO1 ZINC000351405786 355984414 /nfs/dbraw/zinc/98/44/14/355984414.db2.gz CVKKNHZLXSYURS-VHSXEESVSA-N 1 2 226.276 0.552 20 30 BCEDLO CC[N@H+](CCC#N)CCN1CCOC[C@@H]1C ZINC000351496529 356002799 /nfs/dbraw/zinc/00/27/99/356002799.db2.gz XCFKABUECWISKU-LBPRGKRZSA-N 1 2 225.336 0.943 20 30 BCEDLO CC[N@@H+](CCC#N)CCN1CCOC[C@@H]1C ZINC000351496529 356002803 /nfs/dbraw/zinc/00/28/03/356002803.db2.gz XCFKABUECWISKU-LBPRGKRZSA-N 1 2 225.336 0.943 20 30 BCEDLO C[C@H](O)C(=O)N1CC[NH+]([C@@H](C)CCC#N)CC1 ZINC000584354041 356112178 /nfs/dbraw/zinc/11/21/78/356112178.db2.gz ZHMLHUWRFZVEOB-QWRGUYRKSA-N 1 2 239.319 0.204 20 30 BCEDLO CC1CC(NC(=O)NC[C@H]2C[N@H+](C)CCO2)C1 ZINC000330014795 356160126 /nfs/dbraw/zinc/16/01/26/356160126.db2.gz NGVKEDATSUFFDY-ILDUYXDCSA-N 1 2 241.335 0.619 20 30 BCEDLO CC1CC(NC(=O)NC[C@H]2C[N@@H+](C)CCO2)C1 ZINC000330014795 356160130 /nfs/dbraw/zinc/16/01/30/356160130.db2.gz NGVKEDATSUFFDY-ILDUYXDCSA-N 1 2 241.335 0.619 20 30 BCEDLO [O-]C(NC1CC1)=[NH+][C@H]1CCn2cc[nH+]c2C1 ZINC000330186849 356180591 /nfs/dbraw/zinc/18/05/91/356180591.db2.gz SLXQSAYPASSOBS-VIFPVBQESA-N 1 2 220.276 0.864 20 30 BCEDLO [O-]C(N[C@H]1CCn2cc[nH+]c2C1)=[NH+]C1CC1 ZINC000330186849 356180595 /nfs/dbraw/zinc/18/05/95/356180595.db2.gz SLXQSAYPASSOBS-VIFPVBQESA-N 1 2 220.276 0.864 20 30 BCEDLO CC[C@H]1C[NH+](CC(=O)NCC#N)C[C@H](CC)O1 ZINC000420957185 192279331 /nfs/dbraw/zinc/27/93/31/192279331.db2.gz OBYBXANSAHYYEI-QWRGUYRKSA-N 1 2 239.319 0.516 20 30 BCEDLO C=CCN1CC[C@H]([N@H+](C)CC(C)=O)C1=O ZINC000639623460 356543003 /nfs/dbraw/zinc/54/30/03/356543003.db2.gz PZLKYIDOIGFMQH-JTQLQIEISA-N 1 2 210.277 0.294 20 30 BCEDLO C=CCN1CC[C@H]([N@@H+](C)CC(C)=O)C1=O ZINC000639623460 356543005 /nfs/dbraw/zinc/54/30/05/356543005.db2.gz PZLKYIDOIGFMQH-JTQLQIEISA-N 1 2 210.277 0.294 20 30 BCEDLO C=C[C@@](C)(O)C(=O)N[C@H]1CCn2c[nH+]cc2C1 ZINC000623298863 356555350 /nfs/dbraw/zinc/55/53/50/356555350.db2.gz LDZYCAVVFQMRAA-JOYOIKCWSA-N 1 2 235.287 0.251 20 30 BCEDLO CNC(=O)N[C@H]1CC[N@H+](CC2(C#N)CC2)C1 ZINC000336220776 134139493 /nfs/dbraw/zinc/13/94/93/134139493.db2.gz UQBSEBVUQKTIEM-VIFPVBQESA-N 1 2 222.292 0.293 20 30 BCEDLO CNC(=O)N[C@H]1CC[N@@H+](CC2(C#N)CC2)C1 ZINC000336220776 134139494 /nfs/dbraw/zinc/13/94/94/134139494.db2.gz UQBSEBVUQKTIEM-VIFPVBQESA-N 1 2 222.292 0.293 20 30 BCEDLO C=CCN1CC[C@H]([N@@H+]2CC[C@@H](F)C2)C1=O ZINC000336263056 134141303 /nfs/dbraw/zinc/14/13/03/134141303.db2.gz OXQYUHIXLQVYHE-ZJUUUORDSA-N 1 2 212.268 0.817 20 30 BCEDLO C=CCN1CC[C@H]([N@H+]2CC[C@@H](F)C2)C1=O ZINC000336263056 134141304 /nfs/dbraw/zinc/14/13/04/134141304.db2.gz OXQYUHIXLQVYHE-ZJUUUORDSA-N 1 2 212.268 0.817 20 30 BCEDLO C=C[C@H](O)C(=O)N[C@@H](CC)c1[nH]cc[nH+]1 ZINC000613579166 363521177 /nfs/dbraw/zinc/52/11/77/363521177.db2.gz IAZMTFMTZUYQBO-YUMQZZPRSA-N 1 2 209.249 0.524 20 30 BCEDLO CN(C)c1ccc(Nc2ncncc2C#N)c[nH+]1 ZINC000387223025 363549461 /nfs/dbraw/zinc/54/94/61/363549461.db2.gz LRSSSFNEJFJRRV-UHFFFAOYSA-N 1 2 240.270 0.975 20 30 BCEDLO C[N@@H+](C[C@H](C#N)CCC#N)[C@H]1COC[C@@H]1O ZINC000352797216 134153104 /nfs/dbraw/zinc/15/31/04/134153104.db2.gz IHKWOOREAMQPIA-DCAQKATOSA-N 1 2 223.276 0.121 20 30 BCEDLO C=CCN(CC=C)C(=O)C[N@@H+]1CCO[C@H](C)C1 ZINC000054172104 363564488 /nfs/dbraw/zinc/56/44/88/363564488.db2.gz YLBRJUFULFCBGY-GFCCVEGCSA-N 1 2 238.331 0.908 20 30 BCEDLO C=CCN(CC=C)C(=O)C[N@H+]1CCO[C@H](C)C1 ZINC000054172104 363564491 /nfs/dbraw/zinc/56/44/91/363564491.db2.gz YLBRJUFULFCBGY-GFCCVEGCSA-N 1 2 238.331 0.908 20 30 BCEDLO C[C@H]1C[C@H](N2CCOCC2)C[N@@H+]1CCC#N ZINC000367213599 134175072 /nfs/dbraw/zinc/17/50/72/134175072.db2.gz XHABRKSDIKBIEO-RYUDHWBXSA-N 1 2 223.320 0.695 20 30 BCEDLO C[C@H]1C[C@H](N2CCOCC2)C[N@H+]1CCC#N ZINC000367213599 134175073 /nfs/dbraw/zinc/17/50/73/134175073.db2.gz XHABRKSDIKBIEO-RYUDHWBXSA-N 1 2 223.320 0.695 20 30 BCEDLO C[C@H](CNC(=O)CC#N)Cn1cc[nH+]c1 ZINC000356841153 134179826 /nfs/dbraw/zinc/17/98/26/134179826.db2.gz IDXPLSJWBULYSC-SECBINFHSA-N 1 2 206.249 0.549 20 30 BCEDLO Cc1cc(N2CC[C@H](C(N)=O)C2)c(C#N)c[nH+]1 ZINC000399522556 356968281 /nfs/dbraw/zinc/96/82/81/356968281.db2.gz PDZFLYNWUVUSAI-VIFPVBQESA-N 1 2 230.271 0.573 20 30 BCEDLO Cc1cc(N2CC[C@@H](C(N)=O)C2)c(C#N)c[nH+]1 ZINC000399522544 356968363 /nfs/dbraw/zinc/96/83/63/356968363.db2.gz PDZFLYNWUVUSAI-SECBINFHSA-N 1 2 230.271 0.573 20 30 BCEDLO CC#CCCNC(=O)N[C@H](C)Cn1cc[nH+]c1 ZINC000358604410 134190682 /nfs/dbraw/zinc/19/06/82/134190682.db2.gz GQHWFIFWWBTPEI-LLVKDONJSA-N 1 2 234.303 0.984 20 30 BCEDLO CN(C)c1[nH+]cccc1CNC(=O)CC#N ZINC000358597560 134190782 /nfs/dbraw/zinc/19/07/82/134190782.db2.gz OGPFNJUYENVXEQ-UHFFFAOYSA-N 1 2 218.260 0.677 20 30 BCEDLO N#CCC[NH2+]Cc1ccc(S(N)(=O)=O)s1 ZINC000393635916 357291213 /nfs/dbraw/zinc/29/12/13/357291213.db2.gz WTANYWIIQNBTJV-UHFFFAOYSA-N 1 2 245.329 0.399 20 30 BCEDLO C=CCN(CCOC)C(=O)CCn1cc[nH+]c1 ZINC000361080833 134203355 /nfs/dbraw/zinc/20/33/55/134203355.db2.gz ULABNJZMTXHOEY-UHFFFAOYSA-N 1 2 237.303 0.934 20 30 BCEDLO C[C@H]1CC(NC(=O)[C@@H]2CCn3c[nH+]cc3C2)=NO1 ZINC000361205651 134203757 /nfs/dbraw/zinc/20/37/57/134203757.db2.gz SFPZUOMNRYYGFG-DTWKUNHWSA-N 1 2 248.286 0.684 20 30 BCEDLO CC[NH+](CC)CC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000063727895 357715870 /nfs/dbraw/zinc/71/58/70/357715870.db2.gz IKODJQVCXFDHSG-UHFFFAOYSA-N 1 2 246.274 0.433 20 30 BCEDLO N#Cc1cc(C(=O)NCCn2cc[nH+]c2)ccn1 ZINC000192681228 357847393 /nfs/dbraw/zinc/84/73/93/357847393.db2.gz XHIVFVMRRDEANP-UHFFFAOYSA-N 1 2 241.254 0.580 20 30 BCEDLO C[N@H+](CC(N)=O)Cc1cnc2ccc(C#N)cn12 ZINC000349861570 357986445 /nfs/dbraw/zinc/98/64/45/357986445.db2.gz PKYXPBGZGIVXMQ-UHFFFAOYSA-N 1 2 243.270 0.123 20 30 BCEDLO C[N@@H+](CC(N)=O)Cc1cnc2ccc(C#N)cn12 ZINC000349861570 357986453 /nfs/dbraw/zinc/98/64/53/357986453.db2.gz PKYXPBGZGIVXMQ-UHFFFAOYSA-N 1 2 243.270 0.123 20 30 BCEDLO CN(CC(N)=O)Cc1c[nH+]c2ccc(C#N)cn12 ZINC000349861570 357986457 /nfs/dbraw/zinc/98/64/57/357986457.db2.gz PKYXPBGZGIVXMQ-UHFFFAOYSA-N 1 2 243.270 0.123 20 30 BCEDLO COc1ccc(C[N@H+](C)CC(=O)NCC#N)cn1 ZINC000610999155 358424931 /nfs/dbraw/zinc/42/49/31/358424931.db2.gz DBWWFPTXGNAYSX-UHFFFAOYSA-N 1 2 248.286 0.162 20 30 BCEDLO COc1ccc(C[N@@H+](C)CC(=O)NCC#N)cn1 ZINC000610999155 358424936 /nfs/dbraw/zinc/42/49/36/358424936.db2.gz DBWWFPTXGNAYSX-UHFFFAOYSA-N 1 2 248.286 0.162 20 30 BCEDLO C=CCC[C@H](O)C[NH+]1CCS(=O)CC1 ZINC000127104515 358559829 /nfs/dbraw/zinc/55/98/29/358559829.db2.gz HKRQXQSMUOVLBI-JTQLQIEISA-N 1 2 217.334 0.378 20 30 BCEDLO C=CCCS(=O)(=O)N1CC[NH+](C(C)C)CC1 ZINC000130390090 358621925 /nfs/dbraw/zinc/62/19/25/358621925.db2.gz YCPCRHOVKKOGFC-UHFFFAOYSA-N 1 2 246.376 0.918 20 30 BCEDLO C=C[C@@](C)(CC)C(=O)N1CC[NH+](CCO)CC1 ZINC000134922614 358811102 /nfs/dbraw/zinc/81/11/02/358811102.db2.gz ZGTRODRTCZBRDJ-ZDUSSCGKSA-N 1 2 240.347 0.725 20 30 BCEDLO CC[C@](C)(C#N)C(=O)NCC[NH+]1CCOCC1 ZINC000136175520 358866582 /nfs/dbraw/zinc/86/65/82/358866582.db2.gz ZHQAAZRFJQCIHN-GFCCVEGCSA-N 1 2 239.319 0.375 20 30 BCEDLO C=C[C@@](C)(O)C(=O)N[C@H]1CCn2cc[nH+]c2C1 ZINC000613675763 363618853 /nfs/dbraw/zinc/61/88/53/363618853.db2.gz PVYHZHDRZPJSLS-JOYOIKCWSA-N 1 2 235.287 0.251 20 30 BCEDLO CC[C@](C)(C#N)C(=O)NCc1[nH+]ccn1C ZINC000136249810 358870328 /nfs/dbraw/zinc/87/03/28/358870328.db2.gz RIHUBMLHKFIDIU-LLVKDONJSA-N 1 2 220.276 0.976 20 30 BCEDLO N#CCNC(=O)C[NH+]1CC2(C1)CC(F)(F)C2 ZINC000611180515 358928933 /nfs/dbraw/zinc/92/89/33/358928933.db2.gz JIPBPFZGXVKVPN-UHFFFAOYSA-N 1 2 229.230 0.357 20 30 BCEDLO C[C@@H](C(=O)N(C)CCC#N)N(C)Cc1[nH]cc[nH+]1 ZINC000611191184 359100537 /nfs/dbraw/zinc/10/05/37/359100537.db2.gz YUANXVZAOHIZLC-JTQLQIEISA-N 1 2 249.318 0.602 20 30 BCEDLO C[C@@H]1CC[N@H+](CC(=O)NCC#N)C[C@H]1F ZINC000611501586 359383913 /nfs/dbraw/zinc/38/39/13/359383913.db2.gz FKRDHSFVZVOKKT-RKDXNWHRSA-N 1 2 213.256 0.306 20 30 BCEDLO C[C@@H]1CC[N@@H+](CC(=O)NCC#N)C[C@H]1F ZINC000611501586 359383916 /nfs/dbraw/zinc/38/39/16/359383916.db2.gz FKRDHSFVZVOKKT-RKDXNWHRSA-N 1 2 213.256 0.306 20 30 BCEDLO COCC#CC[NH2+][C@@H](C)c1nc(C)no1 ZINC000308955285 491140956 /nfs/dbraw/zinc/14/09/56/491140956.db2.gz QKVONYBIRNMJRV-QMMMGPOBSA-N 1 2 209.249 0.678 20 30 BCEDLO C[C@@]1(C#N)CCC[N@H+](CCCS(N)(=O)=O)C1 ZINC000612159005 359708006 /nfs/dbraw/zinc/70/80/06/359708006.db2.gz QDJZSFORYXQNET-JTQLQIEISA-N 1 2 245.348 0.291 20 30 BCEDLO C[C@@]1(C#N)CCC[N@@H+](CCCS(N)(=O)=O)C1 ZINC000612159005 359708007 /nfs/dbraw/zinc/70/80/07/359708007.db2.gz QDJZSFORYXQNET-JTQLQIEISA-N 1 2 245.348 0.291 20 30 BCEDLO C[C@@H]1C[N@H+](CC2(C#N)CCC2)C[C@H](CO)O1 ZINC000450826286 202277990 /nfs/dbraw/zinc/27/79/90/202277990.db2.gz GDHHFGLDJMDLPN-GHMZBOCLSA-N 1 2 224.304 0.762 20 30 BCEDLO C[C@@H]1C[N@@H+](CC2(C#N)CCC2)C[C@H](CO)O1 ZINC000450826286 202277993 /nfs/dbraw/zinc/27/79/93/202277993.db2.gz GDHHFGLDJMDLPN-GHMZBOCLSA-N 1 2 224.304 0.762 20 30 BCEDLO C[C@@H]([NH3+])CCC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000578354767 366537774 /nfs/dbraw/zinc/53/77/74/366537774.db2.gz GTAQWGWYHKJJQQ-ZCFIWIBFSA-N 1 2 232.247 0.219 20 30 BCEDLO C=C[C@@](C)(O)C(=O)N(C)CCCn1cc[nH+]c1 ZINC000612582482 359894947 /nfs/dbraw/zinc/89/49/47/359894947.db2.gz TVFJKCBZDOMJIC-GFCCVEGCSA-N 1 2 237.303 0.669 20 30 BCEDLO CC[N@@H+](CCC#N)CCNC(=O)NC(C)C ZINC000578743414 366636032 /nfs/dbraw/zinc/63/60/32/366636032.db2.gz CLFXMSZZKPNWLH-UHFFFAOYSA-N 1 2 226.324 0.930 20 30 BCEDLO CC[N@H+](CCC#N)CCNC(=O)NC(C)C ZINC000578743414 366636037 /nfs/dbraw/zinc/63/60/37/366636037.db2.gz CLFXMSZZKPNWLH-UHFFFAOYSA-N 1 2 226.324 0.930 20 30 BCEDLO C[C@H](CN1CCOCC1)[N@H+](C)CCC#N ZINC000091513282 360118911 /nfs/dbraw/zinc/11/89/11/360118911.db2.gz FQTHHKIPJKMSPF-LLVKDONJSA-N 1 2 211.309 0.553 20 30 BCEDLO C[C@H](CN1CCOCC1)[N@@H+](C)CCC#N ZINC000091513282 360118916 /nfs/dbraw/zinc/11/89/16/360118916.db2.gz FQTHHKIPJKMSPF-LLVKDONJSA-N 1 2 211.309 0.553 20 30 BCEDLO C=CCCS(=O)(=O)N1CC[NH+](CC)CC1 ZINC000096658820 360351971 /nfs/dbraw/zinc/35/19/71/360351971.db2.gz GVINMWYLIYOSEQ-UHFFFAOYSA-N 1 2 232.349 0.530 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1CCC[C@H](CCO)C1 ZINC000300772867 360486260 /nfs/dbraw/zinc/48/62/60/360486260.db2.gz BQSOUWJSGOAMID-MNOVXSKESA-N 1 2 227.304 0.808 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1CCC[C@H](CCO)C1 ZINC000300772867 360486265 /nfs/dbraw/zinc/48/62/65/360486265.db2.gz BQSOUWJSGOAMID-MNOVXSKESA-N 1 2 227.304 0.808 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1C[C@@H](OC)[C@@H](OC)C1 ZINC000300770495 360488271 /nfs/dbraw/zinc/48/82/71/360488271.db2.gz AVOGZSDADJCWGS-BBBLOLIVSA-N 1 2 229.276 0.060 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1C[C@@H](OC)[C@@H](OC)C1 ZINC000300770495 360488279 /nfs/dbraw/zinc/48/82/79/360488279.db2.gz AVOGZSDADJCWGS-BBBLOLIVSA-N 1 2 229.276 0.060 20 30 BCEDLO CC1(C(N)=O)C[NH+](CC#Cc2ccc(F)cc2)C1 ZINC000579226280 366738646 /nfs/dbraw/zinc/73/86/46/366738646.db2.gz BSCNYKFFPRAHGG-UHFFFAOYSA-N 1 2 246.285 0.984 20 30 BCEDLO C=CCNC(=O)C[N@@H+](C)CC(C)(C)C#N ZINC000433310532 201179045 /nfs/dbraw/zinc/17/90/45/201179045.db2.gz CJMVPEJPYOPQMK-UHFFFAOYSA-N 1 2 209.293 0.770 20 30 BCEDLO C=CCNC(=O)C[N@H+](C)CC(C)(C)C#N ZINC000433310532 201179047 /nfs/dbraw/zinc/17/90/47/201179047.db2.gz CJMVPEJPYOPQMK-UHFFFAOYSA-N 1 2 209.293 0.770 20 30 BCEDLO C=CCS(=O)(=O)N(C)Cc1c[nH+]cn1C ZINC000435662539 201282372 /nfs/dbraw/zinc/28/23/72/201282372.db2.gz KLFGDGRZWJBBJI-UHFFFAOYSA-N 1 2 229.305 0.368 20 30 BCEDLO C[C@H]1C[N@H+](CC2(CC#N)CC2)CC(=O)N1 ZINC000387340019 363839171 /nfs/dbraw/zinc/83/91/71/363839171.db2.gz TWPSHJJOBANJII-VIFPVBQESA-N 1 2 207.277 0.501 20 30 BCEDLO C[C@H]1C[N@@H+](CC2(CC#N)CC2)CC(=O)N1 ZINC000387340019 363839174 /nfs/dbraw/zinc/83/91/74/363839174.db2.gz TWPSHJJOBANJII-VIFPVBQESA-N 1 2 207.277 0.501 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+](C)C[C@@H](C)C(=O)OC ZINC000619716339 363912944 /nfs/dbraw/zinc/91/29/44/363912944.db2.gz LSQLRXVJPGBNMK-BDAKNGLRSA-N 1 2 229.276 0.455 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+](C)C[C@@H](C)C(=O)OC ZINC000619716339 363912950 /nfs/dbraw/zinc/91/29/50/363912950.db2.gz LSQLRXVJPGBNMK-BDAKNGLRSA-N 1 2 229.276 0.455 20 30 BCEDLO C=CCNC(=O)C1([NH+]2CCOCC2)CC1 ZINC000630409872 364142997 /nfs/dbraw/zinc/14/29/97/364142997.db2.gz JBVYGBPKQYEEEF-UHFFFAOYSA-N 1 2 210.277 0.153 20 30 BCEDLO CC#CC[NH2+]Cc1cn([C@@H]2C[C@]2(C)COC)nn1 ZINC000630605704 364336441 /nfs/dbraw/zinc/33/64/41/364336441.db2.gz BEVITUUNMITCEN-CHWSQXEVSA-N 1 2 248.330 0.989 20 30 BCEDLO C=C1CC(C)(C(=O)N2CC[NH+](CCO)CC2)C1 ZINC000630710895 364485814 /nfs/dbraw/zinc/48/58/14/364485814.db2.gz UKKPFACAUZRXHJ-UHFFFAOYSA-N 1 2 238.331 0.479 20 30 BCEDLO C=C[C@](C)(O)C(=O)N[C@H](C)c1[nH]cc[nH+]1 ZINC000615158295 364549052 /nfs/dbraw/zinc/54/90/52/364549052.db2.gz MAFMTFCZPZIFMR-XCBNKYQSSA-N 1 2 209.249 0.524 20 30 BCEDLO CC[N@H+](C[C@@H](C)C#N)[C@H]1CCN(C)C1=O ZINC000247392981 364622071 /nfs/dbraw/zinc/62/20/71/364622071.db2.gz ZVCRIEYPIPXBNQ-UWVGGRQHSA-N 1 2 209.293 0.699 20 30 BCEDLO CC[N@@H+](C[C@@H](C)C#N)[C@H]1CCN(C)C1=O ZINC000247392981 364622077 /nfs/dbraw/zinc/62/20/77/364622077.db2.gz ZVCRIEYPIPXBNQ-UWVGGRQHSA-N 1 2 209.293 0.699 20 30 BCEDLO CC[C@H](CC#N)[NH2+]Cc1cc(=O)n2[nH]ccc2n1 ZINC000573336730 364803115 /nfs/dbraw/zinc/80/31/15/364803115.db2.gz ZOOVEOYSQFSCFY-SECBINFHSA-N 1 2 245.286 0.804 20 30 BCEDLO Cc1ccc(C(=O)N[C@](C)(C#N)C[NH+](C)C)nn1 ZINC000573497384 364847964 /nfs/dbraw/zinc/84/79/64/364847964.db2.gz XKDNIJYUWSEXKO-GFCCVEGCSA-N 1 2 247.302 0.359 20 30 BCEDLO CCOCCNC(=O)C[NH2+][C@H](CC)CC#N ZINC000573504132 364849590 /nfs/dbraw/zinc/84/95/90/364849590.db2.gz VTAYFRXKBYRNCC-SNVBAGLBSA-N 1 2 227.308 0.421 20 30 BCEDLO N#CCC[NH2+][C@@H]1C[C@@H]2CCCCN2C1=O ZINC000574804231 365147131 /nfs/dbraw/zinc/14/71/31/365147131.db2.gz UTUKGCFGSHWAKJ-VHSXEESVSA-N 1 2 207.277 0.643 20 30 BCEDLO CC(C)NC(=O)C[N@H+](C)Cc1ccnc(C#N)c1 ZINC000068766375 370843714 /nfs/dbraw/zinc/84/37/14/370843714.db2.gz XSPINMHYVSZOCY-UHFFFAOYSA-N 1 2 246.314 0.910 20 30 BCEDLO CC(C)NC(=O)C[N@@H+](C)Cc1ccnc(C#N)c1 ZINC000068766375 370843719 /nfs/dbraw/zinc/84/37/19/370843719.db2.gz XSPINMHYVSZOCY-UHFFFAOYSA-N 1 2 246.314 0.910 20 30 BCEDLO CC(C)[N@H+](CC(N)=O)Cc1ccnc(C#N)c1 ZINC000068766320 370844288 /nfs/dbraw/zinc/84/42/88/370844288.db2.gz XUBFRIXUJNRAOF-UHFFFAOYSA-N 1 2 232.287 0.649 20 30 BCEDLO CC(C)[N@@H+](CC(N)=O)Cc1ccnc(C#N)c1 ZINC000068766320 370844294 /nfs/dbraw/zinc/84/42/94/370844294.db2.gz XUBFRIXUJNRAOF-UHFFFAOYSA-N 1 2 232.287 0.649 20 30 BCEDLO N#CCC(=O)N1CC[NH+](CCC(F)(F)F)CC1 ZINC000581140099 367274445 /nfs/dbraw/zinc/27/44/45/367274445.db2.gz KEKIBPRSARQPDZ-UHFFFAOYSA-N 1 2 249.236 0.997 20 30 BCEDLO C=CCNC(=O)C[N@H+]1C[C@@H](C)OC2(CCC2)C1 ZINC000581308279 367336889 /nfs/dbraw/zinc/33/68/89/367336889.db2.gz FINAZAVEEHIKHR-LLVKDONJSA-N 1 2 238.331 0.932 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1C[C@@H](C)OC2(CCC2)C1 ZINC000581308279 367336893 /nfs/dbraw/zinc/33/68/93/367336893.db2.gz FINAZAVEEHIKHR-LLVKDONJSA-N 1 2 238.331 0.932 20 30 BCEDLO C#CCN1CCC[C@H]([NH+]2CCOCC2)C1 ZINC000382501987 367530750 /nfs/dbraw/zinc/53/07/50/367530750.db2.gz SKMZMMZMVQADIR-LBPRGKRZSA-N 1 2 208.305 0.416 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)c1cncs1 ZINC000566308654 326031986 /nfs/dbraw/zinc/03/19/86/326031986.db2.gz JUPKYCQDTUMEEI-SNVBAGLBSA-N 1 2 238.316 0.717 20 30 BCEDLO N#CCN(CC#N)C(=O)[C@@H]1CCc2[nH+]ccn2C1 ZINC000615742168 368231186 /nfs/dbraw/zinc/23/11/86/368231186.db2.gz IHBITRCPWBVZMQ-SNVBAGLBSA-N 1 2 243.270 0.321 20 30 BCEDLO N#CCCN1CC[NH+](CCOCC(F)F)CC1 ZINC000615793404 368311584 /nfs/dbraw/zinc/31/15/84/368311584.db2.gz NIUOZEQUBWJYAG-UHFFFAOYSA-N 1 2 247.289 0.799 20 30 BCEDLO C[C@@H]1C[N@H+](CC(=O)NCC#N)[C@H](C)[C@H](C)O1 ZINC000446066758 201666172 /nfs/dbraw/zinc/66/61/72/201666172.db2.gz CMCNSJMMSAQTEQ-BBBLOLIVSA-N 1 2 225.292 0.124 20 30 BCEDLO C[C@@H]1C[N@@H+](CC(=O)NCC#N)[C@H](C)[C@H](C)O1 ZINC000446066758 201666176 /nfs/dbraw/zinc/66/61/76/201666176.db2.gz CMCNSJMMSAQTEQ-BBBLOLIVSA-N 1 2 225.292 0.124 20 30 BCEDLO C#CCN(CC)C(=O)NCCn1cc[nH+]c1 ZINC000056555866 368470497 /nfs/dbraw/zinc/47/04/97/368470497.db2.gz GTTBMEIWWFRTMV-UHFFFAOYSA-N 1 2 220.276 0.548 20 30 BCEDLO CC[N@@H+](CC(=O)N1CCC1)C[C@H](C)C#N ZINC000064248640 368603638 /nfs/dbraw/zinc/60/36/38/368603638.db2.gz WOAFAZSBTGLKJX-SNVBAGLBSA-N 1 2 209.293 0.700 20 30 BCEDLO CC[N@H+](CC(=O)N1CCC1)C[C@H](C)C#N ZINC000064248640 368603641 /nfs/dbraw/zinc/60/36/41/368603641.db2.gz WOAFAZSBTGLKJX-SNVBAGLBSA-N 1 2 209.293 0.700 20 30 BCEDLO C[N@H+](CC(=O)NCC#N)Cc1ccccc1F ZINC000066472464 368649945 /nfs/dbraw/zinc/64/99/45/368649945.db2.gz KJKKCWZPXCPFGO-UHFFFAOYSA-N 1 2 235.262 0.897 20 30 BCEDLO C[N@@H+](CC(=O)NCC#N)Cc1ccccc1F ZINC000066472464 368649947 /nfs/dbraw/zinc/64/99/47/368649947.db2.gz KJKKCWZPXCPFGO-UHFFFAOYSA-N 1 2 235.262 0.897 20 30 BCEDLO C=C[C@](C)(O)C(=O)N[C@@H]1C[C@H](C)n2cc[nH+]c21 ZINC000615962536 368798017 /nfs/dbraw/zinc/79/80/17/368798017.db2.gz DMIVZOJSMHZEQM-SBMIAAHKSA-N 1 2 235.287 0.942 20 30 BCEDLO N#C[C@]1(F)CCN(C(=O)CCc2c[nH+]c[nH]2)C1 ZINC000619445129 369366921 /nfs/dbraw/zinc/36/69/21/369366921.db2.gz BAHBNSODJGRWST-LLVKDONJSA-N 1 2 236.250 0.806 20 30 BCEDLO N#C[C@]1(F)CCN(C(=O)CCc2c[nH]c[nH+]2)C1 ZINC000619445129 369366929 /nfs/dbraw/zinc/36/69/29/369366929.db2.gz BAHBNSODJGRWST-LLVKDONJSA-N 1 2 236.250 0.806 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CCC[C@H](OCCO)C1 ZINC000619718095 369547680 /nfs/dbraw/zinc/54/76/80/369547680.db2.gz WZTKISFALLTOTE-WDEREUQCSA-N 1 2 243.303 0.187 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CCC[C@H](OCCO)C1 ZINC000619718095 369547683 /nfs/dbraw/zinc/54/76/83/369547683.db2.gz WZTKISFALLTOTE-WDEREUQCSA-N 1 2 243.303 0.187 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1CC[C@H](OCCOC)C1 ZINC000619722127 369552317 /nfs/dbraw/zinc/55/23/17/369552317.db2.gz JXVJGLQCERXWSJ-QWRGUYRKSA-N 1 2 243.303 0.451 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1CC[C@H](OCCOC)C1 ZINC000619722127 369552322 /nfs/dbraw/zinc/55/23/22/369552322.db2.gz JXVJGLQCERXWSJ-QWRGUYRKSA-N 1 2 243.303 0.451 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+](C)CC1(O)CCC1 ZINC000619721183 369552374 /nfs/dbraw/zinc/55/23/74/369552374.db2.gz LJKKKDSDQWXWAM-VIFPVBQESA-N 1 2 213.277 0.561 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+](C)CC1(O)CCC1 ZINC000619721183 369552378 /nfs/dbraw/zinc/55/23/78/369552378.db2.gz LJKKKDSDQWXWAM-VIFPVBQESA-N 1 2 213.277 0.561 20 30 BCEDLO N#Cc1cc(C[N@@H+]2C[C@@H]3COC[C@H](C2)O3)ccn1 ZINC000619784311 369586267 /nfs/dbraw/zinc/58/62/67/369586267.db2.gz LRVAZJVCTGNAHV-BETUJISGSA-N 1 2 245.282 0.553 20 30 BCEDLO N#Cc1cc(C[N@H+]2C[C@@H]3COC[C@H](C2)O3)ccn1 ZINC000619784311 369586273 /nfs/dbraw/zinc/58/62/73/369586273.db2.gz LRVAZJVCTGNAHV-BETUJISGSA-N 1 2 245.282 0.553 20 30 BCEDLO N#Cc1cccc(C[N@H+]2CCOC[C@H](O)C2)n1 ZINC000602676784 369838336 /nfs/dbraw/zinc/83/83/36/369838336.db2.gz DWCZWXMIMPVCLC-GFCCVEGCSA-N 1 2 233.271 0.146 20 30 BCEDLO N#Cc1cccc(C[N@@H+]2CCOC[C@H](O)C2)n1 ZINC000602676784 369838337 /nfs/dbraw/zinc/83/83/37/369838337.db2.gz DWCZWXMIMPVCLC-GFCCVEGCSA-N 1 2 233.271 0.146 20 30 BCEDLO N#Cc1n[nH]cc1NC(=O)CCCn1cc[nH+]c1 ZINC000602361014 369783209 /nfs/dbraw/zinc/78/32/09/369783209.db2.gz BDIPTGQFJLGODO-UHFFFAOYSA-N 1 2 244.258 0.897 20 30 BCEDLO CNC(=O)[C@H]1CCC[N@@H+]1Cc1cccc(C#N)n1 ZINC000602454032 369790185 /nfs/dbraw/zinc/79/01/85/369790185.db2.gz NOZMYAYGMAYUTH-GFCCVEGCSA-N 1 2 244.298 0.664 20 30 BCEDLO CNC(=O)[C@H]1CCC[N@H+]1Cc1cccc(C#N)n1 ZINC000602454032 369790190 /nfs/dbraw/zinc/79/01/90/369790190.db2.gz NOZMYAYGMAYUTH-GFCCVEGCSA-N 1 2 244.298 0.664 20 30 BCEDLO C=C[C@@](C)(O)CC(=O)N[C@H](C)c1[nH+]ccn1C ZINC000620605454 369954152 /nfs/dbraw/zinc/95/41/52/369954152.db2.gz DNMQYUDRFOBGNG-BXKDBHETSA-N 1 2 237.303 0.924 20 30 BCEDLO C=C[C@@H](O)C(=O)N[C@H](C)c1[nH+]ccn1C ZINC000620610408 369957395 /nfs/dbraw/zinc/95/73/95/369957395.db2.gz WFOCAANIHUTGTK-HTQZYQBOSA-N 1 2 209.249 0.144 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+](C)C[C@@H](C)OC ZINC000388733233 370052291 /nfs/dbraw/zinc/05/22/91/370052291.db2.gz RYVJYYBKSXGRTE-RKDXNWHRSA-N 1 2 201.266 0.681 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+](C)C[C@@H](C)OC ZINC000388733233 370052296 /nfs/dbraw/zinc/05/22/96/370052296.db2.gz RYVJYYBKSXGRTE-RKDXNWHRSA-N 1 2 201.266 0.681 20 30 BCEDLO CN1CC[N@H+](C)[C@@H](CNc2cc(C#N)ncn2)C1 ZINC000310660317 370361156 /nfs/dbraw/zinc/36/11/56/370361156.db2.gz FQRNSWGBHGPGNU-NSHDSACASA-N 1 2 246.318 0.006 20 30 BCEDLO CN1CC[N@@H+](C)[C@@H](CNc2cc(C#N)ncn2)C1 ZINC000310660317 370361161 /nfs/dbraw/zinc/36/11/61/370361161.db2.gz FQRNSWGBHGPGNU-NSHDSACASA-N 1 2 246.318 0.006 20 30 BCEDLO Cn1c[nH+]c(CCNc2cc(C#N)ncn2)c1 ZINC000313471759 370589184 /nfs/dbraw/zinc/58/91/84/370589184.db2.gz REJCHVGFFGXGKL-UHFFFAOYSA-N 1 2 228.259 0.736 20 30 BCEDLO C=CCCCS(=O)(=O)NCc1[nH]cc[nH+]1 ZINC000632143808 372780922 /nfs/dbraw/zinc/78/09/22/372780922.db2.gz BJIOBKOGIBEADH-UHFFFAOYSA-N 1 2 229.305 0.795 20 30 BCEDLO C=C(C)CN(C)C(=O)C1([NH+]2CCOCC2)CC1 ZINC000632323829 372883010 /nfs/dbraw/zinc/88/30/10/372883010.db2.gz GVDUZDLTQSGAEQ-UHFFFAOYSA-N 1 2 238.331 0.886 20 30 BCEDLO C=CCCS(=O)(=O)N(C)Cc1[nH]cc[nH+]1 ZINC000632755801 373128361 /nfs/dbraw/zinc/12/83/61/373128361.db2.gz HSWBEDKAVPNZOK-UHFFFAOYSA-N 1 2 229.305 0.747 20 30 BCEDLO CC#CCNC(=O)N(C)Cc1[nH]cc[nH+]1 ZINC000633140632 373305647 /nfs/dbraw/zinc/30/56/47/373305647.db2.gz FLDFNIZNNQXZMD-UHFFFAOYSA-N 1 2 206.249 0.574 20 30 BCEDLO C=CCOCCNC(=O)N(C)Cc1[nH]cc[nH+]1 ZINC000633160717 373318055 /nfs/dbraw/zinc/31/80/55/373318055.db2.gz WGROOTABMJPTRN-UHFFFAOYSA-N 1 2 238.291 0.754 20 30 BCEDLO CC(C)OCC[C@H](O)C[NH+]1CC(O)(CC#N)C1 ZINC000424130911 206032791 /nfs/dbraw/zinc/03/27/91/206032791.db2.gz FRYQTGAIISNALY-NSHDSACASA-N 1 2 242.319 0.123 20 30 BCEDLO CC[C@H](C#N)NC(=O)[C@@H](C)[NH+]1CCSCC1 ZINC000179164606 134317991 /nfs/dbraw/zinc/31/79/91/134317991.db2.gz ZXLSABFJJZSHMB-NXEZZACHSA-N 1 2 241.360 0.842 20 30 BCEDLO C#CC[NH+](CC#C)[C@@H](C)C(=O)NC1CC1 ZINC000298811016 383998211 /nfs/dbraw/zinc/99/82/11/383998211.db2.gz AGPBQLRSWSHCTD-JTQLQIEISA-N 1 2 204.273 0.222 20 30 BCEDLO COc1cc(C[N@H+](C)CC(N)=O)ccc1C#N ZINC000234796388 384019420 /nfs/dbraw/zinc/01/94/20/384019420.db2.gz PJXHXMYMHUOZMM-UHFFFAOYSA-N 1 2 233.271 0.484 20 30 BCEDLO COc1cc(C[N@@H+](C)CC(N)=O)ccc1C#N ZINC000234796388 384019424 /nfs/dbraw/zinc/01/94/24/384019424.db2.gz PJXHXMYMHUOZMM-UHFFFAOYSA-N 1 2 233.271 0.484 20 30 BCEDLO C=C[C@@H](CO)Nc1cc(NC[C@@H](C)O)[nH+]cn1 ZINC000298848181 384024709 /nfs/dbraw/zinc/02/47/09/384024709.db2.gz IWKPVRYJDVVLNJ-BDAKNGLRSA-N 1 2 238.291 0.228 20 30 BCEDLO C=C[C@@H](CO)Nc1cc(NC[C@@H](C)O)nc[nH+]1 ZINC000298848181 384024713 /nfs/dbraw/zinc/02/47/13/384024713.db2.gz IWKPVRYJDVVLNJ-BDAKNGLRSA-N 1 2 238.291 0.228 20 30 BCEDLO N#CCC(=O)N1CCC[C@H](n2cc[nH+]c2)C1 ZINC000082275245 384092955 /nfs/dbraw/zinc/09/29/55/384092955.db2.gz QKLFGIYOIZHYJS-JTQLQIEISA-N 1 2 218.260 0.960 20 30 BCEDLO Cn1cc(C#N)cc1C(=O)NCCc1[nH]cc[nH+]1 ZINC000176045658 384130120 /nfs/dbraw/zinc/13/01/20/384130120.db2.gz DMRGTAXMTNYKIT-UHFFFAOYSA-N 1 2 243.270 0.592 20 30 BCEDLO C#CC[NH+](CC#C)[C@@H](C)C(=O)N[C@@H](C)CC ZINC000299411293 384205556 /nfs/dbraw/zinc/20/55/56/384205556.db2.gz VZXJBEQIAQJXPG-RYUDHWBXSA-N 1 2 220.316 0.858 20 30 BCEDLO C#CC[NH+](CC#C)[C@@H](C)C(=O)N[C@H](C)CC ZINC000299411289 384205615 /nfs/dbraw/zinc/20/56/15/384205615.db2.gz VZXJBEQIAQJXPG-NEPJUHHUSA-N 1 2 220.316 0.858 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCCC[C@]1(C)C(N)=O ZINC000185895602 134398320 /nfs/dbraw/zinc/39/83/20/134398320.db2.gz PQUHNOJAGNIRAF-GFCCVEGCSA-N 1 2 239.319 0.019 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCCC[C@]1(C)C(N)=O ZINC000185895602 134398321 /nfs/dbraw/zinc/39/83/21/134398321.db2.gz PQUHNOJAGNIRAF-GFCCVEGCSA-N 1 2 239.319 0.019 20 30 BCEDLO C=C(C)CO[NH+]=C(N)CN1CCOCC1 ZINC000092894916 384198689 /nfs/dbraw/zinc/19/86/89/384198689.db2.gz RLNIOZAXVBIIHB-UHFFFAOYSA-N 1 2 213.281 0.184 20 30 BCEDLO C[N@H+](Cc1cc(C#N)cs1)[C@H]1CCNC1=O ZINC000336558015 384235286 /nfs/dbraw/zinc/23/52/86/384235286.db2.gz FCYBQPOWWYZNQC-JTQLQIEISA-N 1 2 235.312 0.940 20 30 BCEDLO C[N@@H+](Cc1cc(C#N)cs1)[C@H]1CCNC1=O ZINC000336558015 384235293 /nfs/dbraw/zinc/23/52/93/384235293.db2.gz FCYBQPOWWYZNQC-JTQLQIEISA-N 1 2 235.312 0.940 20 30 BCEDLO C[N@H+](Cc1cc(C#N)cs1)[C@@H]1CCNC1=O ZINC000336558016 384235579 /nfs/dbraw/zinc/23/55/79/384235579.db2.gz FCYBQPOWWYZNQC-SNVBAGLBSA-N 1 2 235.312 0.940 20 30 BCEDLO C[N@@H+](Cc1cc(C#N)cs1)[C@@H]1CCNC1=O ZINC000336558016 384235585 /nfs/dbraw/zinc/23/55/85/384235585.db2.gz FCYBQPOWWYZNQC-SNVBAGLBSA-N 1 2 235.312 0.940 20 30 BCEDLO C[C@@H](C#N)CN(C)C(=O)NCCn1cc[nH+]c1 ZINC000043311830 384271499 /nfs/dbraw/zinc/27/14/99/384271499.db2.gz TXTAZIKAKMTYRB-JTQLQIEISA-N 1 2 235.291 0.684 20 30 BCEDLO CN(Cc1[nH]cc[nH+]1)C(=O)c1cnccc1C#N ZINC000362764071 384333660 /nfs/dbraw/zinc/33/36/60/384333660.db2.gz YTTJEUOVPBAAOT-UHFFFAOYSA-N 1 2 241.254 0.949 20 30 BCEDLO C#CC[N@@H+](CC#CC)C[C@H](C)CS(C)(=O)=O ZINC000490821292 384416073 /nfs/dbraw/zinc/41/60/73/384416073.db2.gz UHUSJOQJGLNRFJ-LBPRGKRZSA-N 1 2 241.356 0.626 20 30 BCEDLO C#CC[N@H+](CC#CC)C[C@H](C)CS(C)(=O)=O ZINC000490821292 384416076 /nfs/dbraw/zinc/41/60/76/384416076.db2.gz UHUSJOQJGLNRFJ-LBPRGKRZSA-N 1 2 241.356 0.626 20 30 BCEDLO O=C(Nc1nncs1)[C@@H]1CSC[NH2+]1 ZINC000019814131 384540891 /nfs/dbraw/zinc/54/08/91/384540891.db2.gz BKAXULMYILMNTB-BYPYZUCNSA-N 1 2 216.291 0.789 20 30 BCEDLO N#Cc1nccc(N2CC(n3cc[nH+]c3)C2)n1 ZINC000565228661 384626897 /nfs/dbraw/zinc/62/68/97/384626897.db2.gz IHNSYMSTQKHEAF-UHFFFAOYSA-N 1 2 226.243 0.606 20 30 BCEDLO C#CCNC(=O)[C@@H](C)N1CCn2cc(C)[nH+]c2C1 ZINC000363711115 384723395 /nfs/dbraw/zinc/72/33/95/384723395.db2.gz ISFOSFUNUMYWKH-LLVKDONJSA-N 1 2 246.314 0.145 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)CN1C[C@](C)(COC)CC1=O ZINC000491415556 384757339 /nfs/dbraw/zinc/75/73/39/384757339.db2.gz HNEFKOZZMPPNSA-WCQYABFASA-N 1 2 238.331 0.782 20 30 BCEDLO C#C[C@H](C)[N@H+](C)CN1C[C@](C)(COC)CC1=O ZINC000491415556 384757348 /nfs/dbraw/zinc/75/73/48/384757348.db2.gz HNEFKOZZMPPNSA-WCQYABFASA-N 1 2 238.331 0.782 20 30 BCEDLO CC#CC[N@@H+]1CCOC[C@H]1[C@@H]1CCCO1 ZINC000367587534 384772558 /nfs/dbraw/zinc/77/25/58/384772558.db2.gz SKOMDUNEKFISOU-RYUDHWBXSA-N 1 2 209.289 0.890 20 30 BCEDLO CC#CC[N@H+]1CCOC[C@H]1[C@@H]1CCCO1 ZINC000367587534 384772564 /nfs/dbraw/zinc/77/25/64/384772564.db2.gz SKOMDUNEKFISOU-RYUDHWBXSA-N 1 2 209.289 0.890 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCC[C@]12CCOC2=O ZINC000186656316 384865646 /nfs/dbraw/zinc/86/56/46/384865646.db2.gz UJERHYXKHNYQAA-GFCCVEGCSA-N 1 2 238.287 0.070 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCC[C@]12CCOC2=O ZINC000186656316 384865653 /nfs/dbraw/zinc/86/56/53/384865653.db2.gz UJERHYXKHNYQAA-GFCCVEGCSA-N 1 2 238.287 0.070 20 30 BCEDLO COC[C@@H]1C[N@H+](Cc2ccc(C#N)cn2)CCO1 ZINC000551097398 384926139 /nfs/dbraw/zinc/92/61/39/384926139.db2.gz NNVNVXKODZJDRM-ZDUSSCGKSA-N 1 2 247.298 0.800 20 30 BCEDLO COC[C@@H]1C[N@@H+](Cc2ccc(C#N)cn2)CCO1 ZINC000551097398 384926142 /nfs/dbraw/zinc/92/61/42/384926142.db2.gz NNVNVXKODZJDRM-ZDUSSCGKSA-N 1 2 247.298 0.800 20 30 BCEDLO C=C(C)CNC(=O)NCC[NH+]1CCOCC1 ZINC000156817140 384964895 /nfs/dbraw/zinc/96/48/95/384964895.db2.gz DDZJUOIPENKPRP-UHFFFAOYSA-N 1 2 227.308 0.194 20 30 BCEDLO C=C[C@@H](O)C(=O)NCc1ccn2cc[nH+]c2c1 ZINC000646907410 385054230 /nfs/dbraw/zinc/05/42/30/385054230.db2.gz JOCRKTCQHIYDIG-SNVBAGLBSA-N 1 2 231.255 0.497 20 30 BCEDLO C[C@@H](C#N)C[N@H+](C)CC1CCS(=O)(=O)CC1 ZINC000407948326 385081104 /nfs/dbraw/zinc/08/11/04/385081104.db2.gz BNJYQVUYLVSUFL-JTQLQIEISA-N 1 2 244.360 0.903 20 30 BCEDLO C[C@@H](C#N)C[N@@H+](C)CC1CCS(=O)(=O)CC1 ZINC000407948326 385081108 /nfs/dbraw/zinc/08/11/08/385081108.db2.gz BNJYQVUYLVSUFL-JTQLQIEISA-N 1 2 244.360 0.903 20 30 BCEDLO C#CCN(CC)C(=O)[C@H]1CCn2cc[nH+]c2C1 ZINC000491209582 385139948 /nfs/dbraw/zinc/13/99/48/385139948.db2.gz JALVEJMNDLIYRU-NSHDSACASA-N 1 2 231.299 0.927 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)c2ccccc2O)CC1 ZINC000177746988 385101256 /nfs/dbraw/zinc/10/12/56/385101256.db2.gz IYCDTSULKWBYAU-UHFFFAOYSA-N 1 2 244.294 0.783 20 30 BCEDLO N#CCC(=O)N1CC[NH2+][C@@H](c2cccnc2)C1 ZINC000407965051 385192350 /nfs/dbraw/zinc/19/23/50/385192350.db2.gz KALDLBCFDBONAN-LLVKDONJSA-N 1 2 230.271 0.468 20 30 BCEDLO N#Cc1cccc(C[NH+]2C[C@@H](O)[C@H](O)C2)c1F ZINC000236530109 385149740 /nfs/dbraw/zinc/14/97/40/385149740.db2.gz ZLPPMOAMQRWVJF-GHMZBOCLSA-N 1 2 236.246 0.235 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@H+]1CCO[C@@H](COC)C1 ZINC000246494566 385169739 /nfs/dbraw/zinc/16/97/39/385169739.db2.gz AQERLNDCWAHKKK-WDEREUQCSA-N 1 2 242.319 0.024 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@@H+]1CCO[C@@H](COC)C1 ZINC000246494566 385169746 /nfs/dbraw/zinc/16/97/46/385169746.db2.gz AQERLNDCWAHKKK-WDEREUQCSA-N 1 2 242.319 0.024 20 30 BCEDLO COC(=O)[C@H]1CSCC[N@H+](CCC#N)C1 ZINC000408462647 385364366 /nfs/dbraw/zinc/36/43/66/385364366.db2.gz AGBFLSHCEHXVCF-SECBINFHSA-N 1 2 228.317 0.738 20 30 BCEDLO COC(=O)[C@H]1CSCC[N@@H+](CCC#N)C1 ZINC000408462647 385364371 /nfs/dbraw/zinc/36/43/71/385364371.db2.gz AGBFLSHCEHXVCF-SECBINFHSA-N 1 2 228.317 0.738 20 30 BCEDLO C#CC[NH+](CC#C)[C@@H](C)C(=O)NCCCC ZINC000299442096 533119173 /nfs/dbraw/zinc/11/91/73/533119173.db2.gz YJDQTGHWTDEACC-LBPRGKRZSA-N 1 2 220.316 0.860 20 30 BCEDLO C[C@H](C(=O)N(C)[C@@H](C)CC#N)[NH+]1CCOCC1 ZINC000408061302 385431665 /nfs/dbraw/zinc/43/16/65/385431665.db2.gz JIHLJUMIMBBXDY-WDEREUQCSA-N 1 2 239.319 0.468 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)CN1CC2(CC2)CC1=O ZINC000491690035 385477741 /nfs/dbraw/zinc/47/77/41/385477741.db2.gz LEPNNBVUKTULJS-SNVBAGLBSA-N 1 2 206.289 0.910 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)CN1CC2(CC2)CC1=O ZINC000491690035 385477744 /nfs/dbraw/zinc/47/77/44/385477744.db2.gz LEPNNBVUKTULJS-SNVBAGLBSA-N 1 2 206.289 0.910 20 30 BCEDLO Cc1cc(NC(=O)N2CC(C#N)C2)cc[nH+]1 ZINC000590824411 385526555 /nfs/dbraw/zinc/52/65/55/385526555.db2.gz PUMMIPCWOWYVEQ-UHFFFAOYSA-N 1 2 216.244 0.799 20 30 BCEDLO N#CC1(C[N@H+]2CCC[C@H](S(N)(=O)=O)C2)CC1 ZINC000408200048 385624897 /nfs/dbraw/zinc/62/48/97/385624897.db2.gz ZAUUNYIIWOEYND-VIFPVBQESA-N 1 2 243.332 0.043 20 30 BCEDLO N#CC1(C[N@@H+]2CCC[C@H](S(N)(=O)=O)C2)CC1 ZINC000408200048 385624908 /nfs/dbraw/zinc/62/49/08/385624908.db2.gz ZAUUNYIIWOEYND-VIFPVBQESA-N 1 2 243.332 0.043 20 30 BCEDLO CCc1c[nH]c(CC(=O)NC[C@@H](C)C#N)[nH+]1 ZINC000602095786 385765401 /nfs/dbraw/zinc/76/54/01/385765401.db2.gz FPFLFIBHNHWUNU-QMMMGPOBSA-N 1 2 220.276 0.790 20 30 BCEDLO Cc1cc(C#N)nc(NC[C@H]2C[N@H+](C)CCO2)n1 ZINC000231903361 385866062 /nfs/dbraw/zinc/86/60/62/385866062.db2.gz MUGGAMKTPSJDCW-NSHDSACASA-N 1 2 247.302 0.399 20 30 BCEDLO Cc1cc(C#N)nc(NC[C@H]2C[N@@H+](C)CCO2)n1 ZINC000231903361 385866065 /nfs/dbraw/zinc/86/60/65/385866065.db2.gz MUGGAMKTPSJDCW-NSHDSACASA-N 1 2 247.302 0.399 20 30 BCEDLO Cc1cc(N2CC[C@H](CO)[C@H](O)C2)c(C#N)c[nH+]1 ZINC000569334285 385983661 /nfs/dbraw/zinc/98/36/61/385983661.db2.gz YQVMHUPCPNJJSM-ZWNOBZJWSA-N 1 2 247.298 0.441 20 30 BCEDLO C#CC[N@H+]1CCCC[C@H]1CCS(C)(=O)=O ZINC000366420787 533152486 /nfs/dbraw/zinc/15/24/86/533152486.db2.gz PVGRHNJXJVFZQD-NSHDSACASA-N 1 2 229.345 0.909 20 30 BCEDLO C#CC[N@@H+]1CCCC[C@H]1CCS(C)(=O)=O ZINC000366420787 533152493 /nfs/dbraw/zinc/15/24/93/533152493.db2.gz PVGRHNJXJVFZQD-NSHDSACASA-N 1 2 229.345 0.909 20 30 BCEDLO CN(Cc1[nH+]ccn1C)C(=O)c1cc(C#N)c[nH]1 ZINC000267106223 386032751 /nfs/dbraw/zinc/03/27/51/386032751.db2.gz QHGFYTPJMOJFSW-UHFFFAOYSA-N 1 2 243.270 0.892 20 30 BCEDLO C#CC[NH+]1CCN(c2cc(OCC)ncn2)CC1 ZINC000121127609 533157260 /nfs/dbraw/zinc/15/72/60/533157260.db2.gz KEXDETBAEDHTJY-UHFFFAOYSA-N 1 2 246.314 0.631 20 30 BCEDLO C#CC[N@@H+](CC(=O)NCC(F)(F)F)C1CC1 ZINC000274117818 386073156 /nfs/dbraw/zinc/07/31/56/386073156.db2.gz GHAOQPXEVJSYRB-UHFFFAOYSA-N 1 2 234.221 0.763 20 30 BCEDLO C#CC[N@H+](CC(=O)NCC(F)(F)F)C1CC1 ZINC000274117818 386073165 /nfs/dbraw/zinc/07/31/65/386073165.db2.gz GHAOQPXEVJSYRB-UHFFFAOYSA-N 1 2 234.221 0.763 20 30 BCEDLO C[C@H](C#N)C(=O)N[C@@H](C)[C@H](C)[NH+]1CCOCC1 ZINC000347131941 386239933 /nfs/dbraw/zinc/23/99/33/386239933.db2.gz JHHGAHZFAJQAIU-VWYCJHECSA-N 1 2 239.319 0.371 20 30 BCEDLO C=C(C)CNC(=O)[C@@H](C)[NH+]1CCOCC1 ZINC000428104242 386199200 /nfs/dbraw/zinc/19/92/00/386199200.db2.gz VJYMPMUOLLDBSO-SNVBAGLBSA-N 1 2 212.293 0.399 20 30 BCEDLO C=C(C)CS(=O)(=O)N[C@H](C)Cn1cc[nH+]c1 ZINC000280560004 386361210 /nfs/dbraw/zinc/36/12/10/386361210.db2.gz KHFMPDLWUKEVJU-SNVBAGLBSA-N 1 2 243.332 0.767 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CC[C@](C)(F)C1 ZINC000347390345 386380157 /nfs/dbraw/zinc/38/01/57/386380157.db2.gz SGUDYMPFKRBVQA-JTQLQIEISA-N 1 2 200.257 0.723 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CC[C@](C)(F)C1 ZINC000347390345 386380162 /nfs/dbraw/zinc/38/01/62/386380162.db2.gz SGUDYMPFKRBVQA-JTQLQIEISA-N 1 2 200.257 0.723 20 30 BCEDLO Cc1cc(N[C@H](C)CCO)c(C#N)c[nH+]1 ZINC000399203721 386451101 /nfs/dbraw/zinc/45/11/01/386451101.db2.gz UXTYRSVWVGVNKX-MRVPVSSYSA-N 1 2 205.261 0.866 20 30 BCEDLO C#CCNC(=O)[C@H]1CCCc2[nH+]c[nH]c21 ZINC000377734734 533173896 /nfs/dbraw/zinc/17/38/96/533173896.db2.gz OPKOQLJARYQLLA-QMMMGPOBSA-N 1 2 203.245 0.579 20 30 BCEDLO C#CCNC(=O)[C@H]1CCCc2[nH]c[nH+]c21 ZINC000377734734 533173902 /nfs/dbraw/zinc/17/39/02/533173902.db2.gz OPKOQLJARYQLLA-QMMMGPOBSA-N 1 2 203.245 0.579 20 30 BCEDLO N#Cc1nccc(N2CCn3c[nH+]cc3C2)n1 ZINC000572781748 386539500 /nfs/dbraw/zinc/53/95/00/386539500.db2.gz ZWLYSQPLPJELEF-UHFFFAOYSA-N 1 2 226.243 0.565 20 30 BCEDLO CN1CCOC[C@@H]1C(=O)NCc1[nH]cc[nH+]1 ZINC000328998382 386668152 /nfs/dbraw/zinc/66/81/52/386668152.db2.gz GBFLLKLQPDMYPA-MRVPVSSYSA-N 1 2 224.264 0.197 20 30 BCEDLO CC[C@@H](C#N)NC(=O)[C@H]1CCn2cc[nH+]c2C1 ZINC000330480725 386731635 /nfs/dbraw/zinc/73/16/35/386731635.db2.gz PYCLPWGHGMKYGN-UWVGGRQHSA-N 1 2 232.287 0.864 20 30 BCEDLO C[C@H](CC#N)NC(=O)[C@H](c1c[nH+]cn1C)N(C)C ZINC000330465232 386722100 /nfs/dbraw/zinc/72/21/00/386722100.db2.gz WJAZEOZNVRVUFE-KOLCDFICSA-N 1 2 249.318 0.441 20 30 BCEDLO N#CCC[N@H+]1CCC[C@](O)(Cn2ccnn2)C1 ZINC000330510373 386745948 /nfs/dbraw/zinc/74/59/48/386745948.db2.gz ATCYGEKCBKGTGT-LLVKDONJSA-N 1 2 235.291 0.019 20 30 BCEDLO N#CCC[N@@H+]1CCC[C@](O)(Cn2ccnn2)C1 ZINC000330510373 386745953 /nfs/dbraw/zinc/74/59/53/386745953.db2.gz ATCYGEKCBKGTGT-LLVKDONJSA-N 1 2 235.291 0.019 20 30 BCEDLO C[C@@H](CO)N(C)C(=O)NCCn1cc[nH+]c1 ZINC000330602048 386808356 /nfs/dbraw/zinc/80/83/56/386808356.db2.gz ZWRSFCKIUVSXOM-VIFPVBQESA-N 1 2 226.280 0.110 20 30 BCEDLO C[C@@H](CO)N(C)C([O-])=[NH+]CCn1cc[nH+]c1 ZINC000330602048 386808360 /nfs/dbraw/zinc/80/83/60/386808360.db2.gz ZWRSFCKIUVSXOM-VIFPVBQESA-N 1 2 226.280 0.110 20 30 BCEDLO CN(C)[C@@H](C(=O)N(C)CC#N)c1c[nH+]cn1C ZINC000330694245 386832400 /nfs/dbraw/zinc/83/24/00/386832400.db2.gz SMLGIJSWJDLXLE-SNVBAGLBSA-N 1 2 235.291 0.005 20 30 BCEDLO C[N@@H+]1CCO[C@@H](CNC(=O)NCCCC#N)C1 ZINC000330809466 386895366 /nfs/dbraw/zinc/89/53/66/386895366.db2.gz BBSIDROWVMYWRJ-JTQLQIEISA-N 1 2 240.307 0.124 20 30 BCEDLO C[N@H+]1CCO[C@@H](CNC(=O)NCCCC#N)C1 ZINC000330809466 386895368 /nfs/dbraw/zinc/89/53/68/386895368.db2.gz BBSIDROWVMYWRJ-JTQLQIEISA-N 1 2 240.307 0.124 20 30 BCEDLO CNC(=O)[C@@H]1CCCC[N@@H+]1CC1(C#N)CC1 ZINC000335743169 386860622 /nfs/dbraw/zinc/86/06/22/386860622.db2.gz JFJKGMDLUKTVLP-JTQLQIEISA-N 1 2 221.304 0.891 20 30 BCEDLO CNC(=O)[C@@H]1CCCC[N@H+]1CC1(C#N)CC1 ZINC000335743169 386860630 /nfs/dbraw/zinc/86/06/30/386860630.db2.gz JFJKGMDLUKTVLP-JTQLQIEISA-N 1 2 221.304 0.891 20 30 BCEDLO CN(C)C(=O)NCC[N@H+](C)Cc1cncn1C ZINC000330705843 386861836 /nfs/dbraw/zinc/86/18/36/386861836.db2.gz SPDNKRCHRPEDKY-UHFFFAOYSA-N 1 2 239.323 0.328 20 30 BCEDLO CN(C)C(=O)NCC[N@@H+](C)Cc1cncn1C ZINC000330705843 386861842 /nfs/dbraw/zinc/86/18/42/386861842.db2.gz SPDNKRCHRPEDKY-UHFFFAOYSA-N 1 2 239.323 0.328 20 30 BCEDLO CN(C)C(=O)NCCN(C)Cc1c[nH+]cn1C ZINC000330705843 386861844 /nfs/dbraw/zinc/86/18/44/386861844.db2.gz SPDNKRCHRPEDKY-UHFFFAOYSA-N 1 2 239.323 0.328 20 30 BCEDLO CCCC[N@@H+]1CCOC[C@@H]1C(=O)NCCC#N ZINC000330776590 386883226 /nfs/dbraw/zinc/88/32/26/386883226.db2.gz TTYHWBWWIKCMJS-LLVKDONJSA-N 1 2 239.319 0.517 20 30 BCEDLO CCCC[N@H+]1CCOC[C@@H]1C(=O)NCCC#N ZINC000330776590 386883229 /nfs/dbraw/zinc/88/32/29/386883229.db2.gz TTYHWBWWIKCMJS-LLVKDONJSA-N 1 2 239.319 0.517 20 30 BCEDLO CCCC[N@@H+]1CCOC[C@H]1C(=O)NCCC#N ZINC000330776591 386884979 /nfs/dbraw/zinc/88/49/79/386884979.db2.gz TTYHWBWWIKCMJS-NSHDSACASA-N 1 2 239.319 0.517 20 30 BCEDLO CCCC[N@H+]1CCOC[C@H]1C(=O)NCCC#N ZINC000330776591 386884982 /nfs/dbraw/zinc/88/49/82/386884982.db2.gz TTYHWBWWIKCMJS-NSHDSACASA-N 1 2 239.319 0.517 20 30 BCEDLO CC#CCNC(=O)N[C@H]1CCn2cc[nH+]c2C1 ZINC000335768034 386911677 /nfs/dbraw/zinc/91/16/77/386911677.db2.gz YKJHCVCTVINEDN-JTQLQIEISA-N 1 2 232.287 0.520 20 30 BCEDLO COCC#CC[N@H+]1CCOC[C@H]1CCOC ZINC000643406666 386980454 /nfs/dbraw/zinc/98/04/54/386980454.db2.gz JMRGDHDQKKAFID-GFCCVEGCSA-N 1 2 227.304 0.374 20 30 BCEDLO COCC#CC[N@@H+]1CCOC[C@H]1CCOC ZINC000643406666 386980458 /nfs/dbraw/zinc/98/04/58/386980458.db2.gz JMRGDHDQKKAFID-GFCCVEGCSA-N 1 2 227.304 0.374 20 30 BCEDLO Cc1cc(N[C@@H](C)CC(N)=O)c(C#N)c[nH+]1 ZINC000399546455 386994481 /nfs/dbraw/zinc/99/44/81/386994481.db2.gz BBJGEPWKVHGILW-QMMMGPOBSA-N 1 2 218.260 0.359 20 30 BCEDLO Cc1cc(C#N)nc(NCC[NH+]2CCOCC2)n1 ZINC000049657642 386994794 /nfs/dbraw/zinc/99/47/94/386994794.db2.gz KUWWIVJNZWSMMV-UHFFFAOYSA-N 1 2 247.302 0.401 20 30 BCEDLO Cc1cc(NCC(=O)N(C)C)c(C#N)c[nH+]1 ZINC000399618780 387055653 /nfs/dbraw/zinc/05/56/53/387055653.db2.gz YKHYLEDHCSDACO-UHFFFAOYSA-N 1 2 218.260 0.184 20 30 BCEDLO COC(=O)CCNc1cc(C)[nH+]cc1C#N ZINC000399573501 387020090 /nfs/dbraw/zinc/02/00/90/387020090.db2.gz JGZIUQFLUVSTRT-UHFFFAOYSA-N 1 2 219.244 0.659 20 30 BCEDLO C[C@@H]1C[N@H+](CC(=O)NCC#N)CCS1 ZINC000066532722 387085773 /nfs/dbraw/zinc/08/57/73/387085773.db2.gz FOQNWHKCRPENIP-MRVPVSSYSA-N 1 2 213.306 0.063 20 30 BCEDLO C[C@@H]1C[N@@H+](CC(=O)NCC#N)CCS1 ZINC000066532722 387085776 /nfs/dbraw/zinc/08/57/76/387085776.db2.gz FOQNWHKCRPENIP-MRVPVSSYSA-N 1 2 213.306 0.063 20 30 BCEDLO C[C@H]1CN(C(=O)C(C)(C)C#N)CC[N@@H+]1CCO ZINC000188818061 387104518 /nfs/dbraw/zinc/10/45/18/387104518.db2.gz VMFIZQREWKZCLN-JTQLQIEISA-N 1 2 239.319 0.061 20 30 BCEDLO C[C@H]1CN(C(=O)C(C)(C)C#N)CC[N@H+]1CCO ZINC000188818061 387104522 /nfs/dbraw/zinc/10/45/22/387104522.db2.gz VMFIZQREWKZCLN-JTQLQIEISA-N 1 2 239.319 0.061 20 30 BCEDLO CN(C)c1nc(N)[nH+]c(Cn2ccc(C#N)c2)n1 ZINC000270120256 387383236 /nfs/dbraw/zinc/38/32/36/387383236.db2.gz VGWGYPSSKLPXNL-UHFFFAOYSA-N 1 2 243.274 0.241 20 30 BCEDLO Cn1cc(C[N@H+](C)CC(=O)NC2CC2)cc1C#N ZINC000191188599 387351717 /nfs/dbraw/zinc/35/17/17/387351717.db2.gz YAJOEUZIZPQLTQ-UHFFFAOYSA-N 1 2 246.314 0.607 20 30 BCEDLO Cn1cc(C[N@@H+](C)CC(=O)NC2CC2)cc1C#N ZINC000191188599 387351721 /nfs/dbraw/zinc/35/17/21/387351721.db2.gz YAJOEUZIZPQLTQ-UHFFFAOYSA-N 1 2 246.314 0.607 20 30 BCEDLO CC#CCNC(=O)N[C@@H](C)C[NH+]1CCOCC1 ZINC000270572050 387431890 /nfs/dbraw/zinc/43/18/90/387431890.db2.gz NJXBMZBXVGZGMT-NSHDSACASA-N 1 2 239.319 0.030 20 30 BCEDLO CC#CCNC(=O)NCCNc1cccc[nH+]1 ZINC000270742262 387436318 /nfs/dbraw/zinc/43/63/18/387436318.db2.gz VIOFQFWEHOXZNF-UHFFFAOYSA-N 1 2 232.287 0.816 20 30 BCEDLO C=C(Cl)C[NH+]1CCC(O)(C(=O)OC)CC1 ZINC000271349934 387443398 /nfs/dbraw/zinc/44/33/98/387443398.db2.gz HDRONTGMWNBZMK-UHFFFAOYSA-N 1 2 233.695 0.739 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CCC[C@](C)(O)C1 ZINC000300769924 387444534 /nfs/dbraw/zinc/44/45/34/387444534.db2.gz ASQDEIKQCKGLRQ-KOLCDFICSA-N 1 2 213.277 0.561 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CCC[C@](C)(O)C1 ZINC000300769924 387444538 /nfs/dbraw/zinc/44/45/38/387444538.db2.gz ASQDEIKQCKGLRQ-KOLCDFICSA-N 1 2 213.277 0.561 20 30 BCEDLO Cn1cc(C[N@@H+]2CCNC(=O)C2(C)C)cc1C#N ZINC000191322177 387385691 /nfs/dbraw/zinc/38/56/91/387385691.db2.gz TYOZCHVWPHRTGR-UHFFFAOYSA-N 1 2 246.314 0.607 20 30 BCEDLO Cn1cc(C[N@H+]2CCNC(=O)C2(C)C)cc1C#N ZINC000191322177 387385696 /nfs/dbraw/zinc/38/56/96/387385696.db2.gz TYOZCHVWPHRTGR-UHFFFAOYSA-N 1 2 246.314 0.607 20 30 BCEDLO C=CCCCC[N@@H+](C)Cc1nnnn1C ZINC000516147678 387463331 /nfs/dbraw/zinc/46/33/31/387463331.db2.gz YWOVNNKTHCKPKW-UHFFFAOYSA-N 1 2 209.297 0.998 20 30 BCEDLO C=CCCCC[N@H+](C)Cc1nnnn1C ZINC000516147678 387463336 /nfs/dbraw/zinc/46/33/36/387463336.db2.gz YWOVNNKTHCKPKW-UHFFFAOYSA-N 1 2 209.297 0.998 20 30 BCEDLO C[C@@H](Cn1cc[nH+]c1)NC(=O)c1ccc(C#N)[nH]1 ZINC000269731937 387475940 /nfs/dbraw/zinc/47/59/40/387475940.db2.gz VWXKOBKZAAMJBR-VIFPVBQESA-N 1 2 243.270 0.901 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1nc(CC2CC2)no1 ZINC000639864687 387581925 /nfs/dbraw/zinc/58/19/25/387581925.db2.gz HRPRAASLPNMCOZ-SECBINFHSA-N 1 2 223.276 0.659 20 30 BCEDLO CC[N@H+](CCC#N)[C@@H](C)C(=O)NCCCOC ZINC000042454412 387627855 /nfs/dbraw/zinc/62/78/55/387627855.db2.gz SUEIETMLTDEXDX-NSHDSACASA-N 1 2 241.335 0.763 20 30 BCEDLO CC[N@@H+](CCC#N)[C@@H](C)C(=O)NCCCOC ZINC000042454412 387627860 /nfs/dbraw/zinc/62/78/60/387627860.db2.gz SUEIETMLTDEXDX-NSHDSACASA-N 1 2 241.335 0.763 20 30 BCEDLO CC(C)CC[C@H](O)C[NH+]1CC(O)(CC#N)C1 ZINC000424133062 387637250 /nfs/dbraw/zinc/63/72/50/387637250.db2.gz IUKQCGYMIAKCEW-NSHDSACASA-N 1 2 226.320 0.744 20 30 BCEDLO N#CCN(CC[NH+]1CCOCC1)Cc1ccco1 ZINC000452051442 387712604 /nfs/dbraw/zinc/71/26/04/387712604.db2.gz UEXNNQYBSUVTOB-UHFFFAOYSA-N 1 2 249.314 0.937 20 30 BCEDLO Cn1cc(C[NH2+]Cc2cccc(C#N)c2)nn1 ZINC000054860510 387828990 /nfs/dbraw/zinc/82/89/90/387828990.db2.gz UJYPLUKEGXROPO-UHFFFAOYSA-N 1 2 227.271 0.977 20 30 BCEDLO C=C(C)CCNC(=O)[C@H]1COCC[N@H+]1CC ZINC000452719585 387897778 /nfs/dbraw/zinc/89/77/78/387897778.db2.gz UBWYWJAVDRENES-LLVKDONJSA-N 1 2 226.320 0.790 20 30 BCEDLO C=C(C)CCNC(=O)[C@H]1COCC[N@@H+]1CC ZINC000452719585 387897786 /nfs/dbraw/zinc/89/77/86/387897786.db2.gz UBWYWJAVDRENES-LLVKDONJSA-N 1 2 226.320 0.790 20 30 BCEDLO C[C@]1(C#N)CCCN(CC[NH+]2CCOCC2)C1 ZINC000612166616 387948026 /nfs/dbraw/zinc/94/80/26/387948026.db2.gz DENSESQALNJKGJ-CYBMUJFWSA-N 1 2 237.347 0.944 20 30 BCEDLO C[C@@H]1C[N@H+](CC(=O)NCC#N)[C@@H](C)[C@H](C)O1 ZINC000446066761 387992038 /nfs/dbraw/zinc/99/20/38/387992038.db2.gz CMCNSJMMSAQTEQ-UTLUCORTSA-N 1 2 225.292 0.124 20 30 BCEDLO C[C@@H]1C[N@@H+](CC(=O)NCC#N)[C@@H](C)[C@H](C)O1 ZINC000446066761 387992042 /nfs/dbraw/zinc/99/20/42/387992042.db2.gz CMCNSJMMSAQTEQ-UTLUCORTSA-N 1 2 225.292 0.124 20 30 BCEDLO C[N@@H+]1CCO[C@H]2CN(C(=O)C3(C#N)CCC3)C[C@@H]21 ZINC000152261577 388178263 /nfs/dbraw/zinc/17/82/63/388178263.db2.gz QGFJNVJSLZHVKW-QWRGUYRKSA-N 1 2 249.314 0.222 20 30 BCEDLO C[N@H+]1CCO[C@H]2CN(C(=O)C3(C#N)CCC3)C[C@@H]21 ZINC000152261577 388178264 /nfs/dbraw/zinc/17/82/64/388178264.db2.gz QGFJNVJSLZHVKW-QWRGUYRKSA-N 1 2 249.314 0.222 20 30 BCEDLO Cn1cccc1C(=O)C[N@@H+]1CC[C@](O)(CC#N)C1 ZINC000646031992 388129107 /nfs/dbraw/zinc/12/91/07/388129107.db2.gz SSUXAKJNJUCMCS-CYBMUJFWSA-N 1 2 247.298 0.558 20 30 BCEDLO Cn1cccc1C(=O)C[N@H+]1CC[C@](O)(CC#N)C1 ZINC000646031992 388129109 /nfs/dbraw/zinc/12/91/09/388129109.db2.gz SSUXAKJNJUCMCS-CYBMUJFWSA-N 1 2 247.298 0.558 20 30 BCEDLO C=CCC[N@@H+]1CCO[C@]2(CCS(=O)(=O)C2)C1 ZINC000646033217 388129143 /nfs/dbraw/zinc/12/91/43/388129143.db2.gz BSZPWKAEUNCLRJ-LLVKDONJSA-N 1 2 245.344 0.452 20 30 BCEDLO C=CCC[N@H+]1CCO[C@]2(CCS(=O)(=O)C2)C1 ZINC000646033217 388129144 /nfs/dbraw/zinc/12/91/44/388129144.db2.gz BSZPWKAEUNCLRJ-LLVKDONJSA-N 1 2 245.344 0.452 20 30 BCEDLO C#CC[N@@H+](CC#CC)CC(=O)N1CCC1 ZINC000490701571 388248997 /nfs/dbraw/zinc/24/89/97/388248997.db2.gz WSZKRYWDAXVWPP-UHFFFAOYSA-N 1 2 204.273 0.177 20 30 BCEDLO C#CC[N@H+](CC#CC)CC(=O)N1CCC1 ZINC000490701571 388248998 /nfs/dbraw/zinc/24/89/98/388248998.db2.gz WSZKRYWDAXVWPP-UHFFFAOYSA-N 1 2 204.273 0.177 20 30 BCEDLO C#CC[NH+](CC#C)CC(=O)NC1(C#N)CCC1 ZINC000490719318 388249674 /nfs/dbraw/zinc/24/96/74/388249674.db2.gz LVNVECPFKOJVJC-UHFFFAOYSA-N 1 2 229.283 0.117 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)CCc1c[nH+]c[nH]1 ZINC000490739579 388250741 /nfs/dbraw/zinc/25/07/41/388250741.db2.gz JFHUWRLEQJVVJU-SECBINFHSA-N 1 2 205.261 0.822 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)CCc1c[nH]c[nH+]1 ZINC000490739579 388250744 /nfs/dbraw/zinc/25/07/44/388250744.db2.gz JFHUWRLEQJVVJU-SECBINFHSA-N 1 2 205.261 0.822 20 30 BCEDLO C#CC[NH+](CC#C)C/C=C(\C)C(=O)OC ZINC000490780210 388254236 /nfs/dbraw/zinc/25/42/36/388254236.db2.gz GIZYQHWDCBFZBO-YRNVUSSQSA-N 1 2 205.257 0.674 20 30 BCEDLO C#CC[N@@H+](CC)CC(=O)Nc1ccncc1 ZINC000490852148 388256801 /nfs/dbraw/zinc/25/68/01/388256801.db2.gz LVOPICZDNITWAV-UHFFFAOYSA-N 1 2 217.272 0.397 20 30 BCEDLO C#CC[N@H+](CC)CC(=O)Nc1ccncc1 ZINC000490852148 388256802 /nfs/dbraw/zinc/25/68/02/388256802.db2.gz LVOPICZDNITWAV-UHFFFAOYSA-N 1 2 217.272 0.397 20 30 BCEDLO C#CCC[N@H+](CC#C)[C@H]1CCS(=O)(=O)C1 ZINC000490890921 388258270 /nfs/dbraw/zinc/25/82/70/388258270.db2.gz ARANNRJNUKHZPZ-NSHDSACASA-N 1 2 225.313 0.132 20 30 BCEDLO C#CCC[N@@H+](CC#C)[C@H]1CCS(=O)(=O)C1 ZINC000490890921 388258271 /nfs/dbraw/zinc/25/82/71/388258271.db2.gz ARANNRJNUKHZPZ-NSHDSACASA-N 1 2 225.313 0.132 20 30 BCEDLO C#CCNC(=O)/C=C\c1[nH+]ccn1CC ZINC000490897300 388258794 /nfs/dbraw/zinc/25/87/94/388258794.db2.gz BDKXXAPSFKAKQA-WAYWQWQTSA-N 1 2 203.245 0.666 20 30 BCEDLO C=CCCCS(=O)(=O)N1CC[NH+](CC)CC1 ZINC000489063864 388203644 /nfs/dbraw/zinc/20/36/44/388203644.db2.gz AXKWQHAOKAAMCF-UHFFFAOYSA-N 1 2 246.376 0.920 20 30 BCEDLO C=CCN(C)C(=O)NCC[N@H+]1CCOC[C@H]1C ZINC000489143894 388204639 /nfs/dbraw/zinc/20/46/39/388204639.db2.gz WDQYRPVFCPTQSU-LLVKDONJSA-N 1 2 241.335 0.535 20 30 BCEDLO C=CCN(C)C(=O)NCC[N@@H+]1CCOC[C@H]1C ZINC000489143894 388204641 /nfs/dbraw/zinc/20/46/41/388204641.db2.gz WDQYRPVFCPTQSU-LLVKDONJSA-N 1 2 241.335 0.535 20 30 BCEDLO C#CC[NH+](CC#C)Cc1cnn(C)c1C ZINC000490915835 388259546 /nfs/dbraw/zinc/25/95/46/388259546.db2.gz QKCMAKYAWZOWBD-UHFFFAOYSA-N 1 2 201.273 0.797 20 30 BCEDLO C=C(CC)CNC(=O)[C@@H](C)[NH+]1CCOCC1 ZINC000456825422 388225664 /nfs/dbraw/zinc/22/56/64/388225664.db2.gz HLWBOSNXXCJNFB-LLVKDONJSA-N 1 2 226.320 0.790 20 30 BCEDLO C#CCN(CC#CC)CCC[NH+]1CCOCC1 ZINC000490698454 388248203 /nfs/dbraw/zinc/24/82/03/388248203.db2.gz NHRKTCIBYVLKGK-UHFFFAOYSA-N 1 2 234.343 0.667 20 30 BCEDLO C#CC[N@@H+](CC)C[C@@H](C)S(C)(=O)=O ZINC000491297640 388283972 /nfs/dbraw/zinc/28/39/72/388283972.db2.gz RLDCGBLSKOWCHM-SECBINFHSA-N 1 2 203.307 0.375 20 30 BCEDLO C#CC[N@H+](CC)C[C@@H](C)S(C)(=O)=O ZINC000491297640 388283973 /nfs/dbraw/zinc/28/39/73/388283973.db2.gz RLDCGBLSKOWCHM-SECBINFHSA-N 1 2 203.307 0.375 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)CN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000491327088 388285592 /nfs/dbraw/zinc/28/55/92/388285592.db2.gz STEPXTRCWUSZOJ-UTUOFQBUSA-N 1 2 246.310 0.849 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)CN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000491327088 388285594 /nfs/dbraw/zinc/28/55/94/388285594.db2.gz STEPXTRCWUSZOJ-UTUOFQBUSA-N 1 2 246.310 0.849 20 30 BCEDLO C#CC[NH+](CC#C)[C@@H](C)C(=O)NC(C)(C)C ZINC000491337620 388285961 /nfs/dbraw/zinc/28/59/61/388285961.db2.gz BMLWUQYTAHJAOD-NSHDSACASA-N 1 2 220.316 0.858 20 30 BCEDLO C#CC[NH+](CC#C)[C@@H](C)C(=O)NC1(C#N)CCC1 ZINC000491338790 388286348 /nfs/dbraw/zinc/28/63/48/388286348.db2.gz LHECRYVIHOHEIH-LBPRGKRZSA-N 1 2 243.310 0.506 20 30 BCEDLO C#CCN(C)C(=O)c1cc(-n2cc[nH+]c2)ccn1 ZINC000491362554 388288841 /nfs/dbraw/zinc/28/88/41/388288841.db2.gz STFWDLIAKOBCMR-UHFFFAOYSA-N 1 2 240.266 0.973 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1Cc1ccn(C)c1 ZINC000491371101 388289039 /nfs/dbraw/zinc/28/90/39/388289039.db2.gz CMPMPFOCSXKQMZ-LBPRGKRZSA-N 1 2 204.273 0.859 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1Cc1ccn(C)c1 ZINC000491371101 388289040 /nfs/dbraw/zinc/28/90/40/388289040.db2.gz CMPMPFOCSXKQMZ-LBPRGKRZSA-N 1 2 204.273 0.859 20 30 BCEDLO C#CC[N@@H+](CC(=O)Nc1nn[nH]n1)C1CCCC1 ZINC000491382909 388290071 /nfs/dbraw/zinc/29/00/71/388290071.db2.gz JVCGHNYDZITVPN-UHFFFAOYSA-N 1 2 248.290 0.016 20 30 BCEDLO C#CC[N@H+](CC(=O)Nc1nn[nH]n1)C1CCCC1 ZINC000491382909 388290073 /nfs/dbraw/zinc/29/00/73/388290073.db2.gz JVCGHNYDZITVPN-UHFFFAOYSA-N 1 2 248.290 0.016 20 30 BCEDLO C#CCNC(=O)CC[NH2+][C@@H](C)c1csnn1 ZINC000491381338 388290527 /nfs/dbraw/zinc/29/05/27/388290527.db2.gz DBTFOVWOKBHISJ-QMMMGPOBSA-N 1 2 238.316 0.328 20 30 BCEDLO CC#CCC[N@@H+]1CCc2[nH]nc(C(=O)OC)c2C1 ZINC000451746682 388293165 /nfs/dbraw/zinc/29/31/65/388293165.db2.gz RDEIJYXWBDFYFY-UHFFFAOYSA-N 1 2 247.298 0.968 20 30 BCEDLO CC#CCC[N@H+]1CCc2[nH]nc(C(=O)OC)c2C1 ZINC000451746682 388293167 /nfs/dbraw/zinc/29/31/67/388293167.db2.gz RDEIJYXWBDFYFY-UHFFFAOYSA-N 1 2 247.298 0.968 20 30 BCEDLO C#C[C@H](CCC)NC(=O)Cc1c[nH+]cn1C ZINC000491495205 388298654 /nfs/dbraw/zinc/29/86/54/388298654.db2.gz HIIDXDBYYRWLSY-SNVBAGLBSA-N 1 2 219.288 0.881 20 30 BCEDLO C#CC[NH+](CC#C)Cc1cccc(C(=O)OC)n1 ZINC000491514892 388300298 /nfs/dbraw/zinc/30/02/98/388300298.db2.gz KPGGEPHRUILKAO-UHFFFAOYSA-N 1 2 242.278 0.937 20 30 BCEDLO C#CCNC(=O)CC[NH+]1CC(OC(F)F)C1 ZINC000491567954 388304175 /nfs/dbraw/zinc/30/41/75/388304175.db2.gz NSIYIZGWZMMNID-UHFFFAOYSA-N 1 2 232.230 0.049 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CCOC[C@@H]1CCCO1 ZINC000491621054 388304695 /nfs/dbraw/zinc/30/46/95/388304695.db2.gz HVTPQBCFFLNRQA-STQMWFEESA-N 1 2 239.315 0.516 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CCOC[C@@H]1CCCO1 ZINC000491621054 388304696 /nfs/dbraw/zinc/30/46/96/388304696.db2.gz HVTPQBCFFLNRQA-STQMWFEESA-N 1 2 239.315 0.516 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CCC(=O)OCC ZINC000491636142 388307203 /nfs/dbraw/zinc/30/72/03/388307203.db2.gz SRMGDGRRXBGIAQ-JTQLQIEISA-N 1 2 211.261 0.274 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CCC(=O)OCC ZINC000491636142 388307204 /nfs/dbraw/zinc/30/72/04/388307204.db2.gz SRMGDGRRXBGIAQ-JTQLQIEISA-N 1 2 211.261 0.274 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1C[C@H]1CC2(CC2)C(=O)O1 ZINC000491663241 388309123 /nfs/dbraw/zinc/30/91/23/388309123.db2.gz PCLMKUFRPZMQAV-GHMZBOCLSA-N 1 2 235.283 0.416 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1C[C@H]1CC2(CC2)C(=O)O1 ZINC000491663241 388309124 /nfs/dbraw/zinc/30/91/24/388309124.db2.gz PCLMKUFRPZMQAV-GHMZBOCLSA-N 1 2 235.283 0.416 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1C[C@H](O)Cc1ccccc1 ZINC000491672776 388309882 /nfs/dbraw/zinc/30/98/82/388309882.db2.gz UXFMOWKYFJVHIG-LSDHHAIUSA-N 1 2 245.322 0.924 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1C[C@H](O)Cc1ccccc1 ZINC000491672776 388309883 /nfs/dbraw/zinc/30/98/83/388309883.db2.gz UXFMOWKYFJVHIG-LSDHHAIUSA-N 1 2 245.322 0.924 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)CN1C[C@@H](OC)CC1=O ZINC000491672377 388310000 /nfs/dbraw/zinc/31/00/00/388310000.db2.gz YMFZFWSAJSLOBR-ZJUUUORDSA-N 1 2 210.277 0.145 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)CN1C[C@@H](OC)CC1=O ZINC000491672377 388310001 /nfs/dbraw/zinc/31/00/01/388310001.db2.gz YMFZFWSAJSLOBR-ZJUUUORDSA-N 1 2 210.277 0.145 20 30 BCEDLO C#CCn1ccc(C[N@@H+](CC#CC)CCOC)n1 ZINC000491689773 388310921 /nfs/dbraw/zinc/31/09/21/388310921.db2.gz BISBZGGPSMYEMR-UHFFFAOYSA-N 1 2 245.326 0.988 20 30 BCEDLO C#CCn1ccc(C[N@H+](CC#CC)CCOC)n1 ZINC000491689773 388310922 /nfs/dbraw/zinc/31/09/22/388310922.db2.gz BISBZGGPSMYEMR-UHFFFAOYSA-N 1 2 245.326 0.988 20 30 BCEDLO C#C[C@H]1COCCN1C(=O)[C@@H](C)Cc1c[nH+]c[nH]1 ZINC000491691138 388311209 /nfs/dbraw/zinc/31/12/09/388311209.db2.gz NXXRXSAMQSPSMS-JQWIXIFHSA-N 1 2 247.298 0.449 20 30 BCEDLO C#C[C@H]1COCCN1C(=O)[C@@H](C)Cc1c[nH]c[nH+]1 ZINC000491691138 388311210 /nfs/dbraw/zinc/31/12/10/388311210.db2.gz NXXRXSAMQSPSMS-JQWIXIFHSA-N 1 2 247.298 0.449 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)Cc1c[nH+]cn1C ZINC000491701631 388312649 /nfs/dbraw/zinc/31/26/49/388312649.db2.gz UXCPORUNVRKBRB-SECBINFHSA-N 1 2 205.261 0.443 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CCC(=O)NCCCC ZINC000491713396 388314137 /nfs/dbraw/zinc/31/41/37/388314137.db2.gz CELWDLZMEGUENK-LBPRGKRZSA-N 1 2 238.331 0.627 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CCC(=O)NCCCC ZINC000491713396 388314138 /nfs/dbraw/zinc/31/41/38/388314138.db2.gz CELWDLZMEGUENK-LBPRGKRZSA-N 1 2 238.331 0.627 20 30 BCEDLO C#CC[N@@H+](CC#CC)C[C@H]1CN(C)C(=O)O1 ZINC000491735055 388316072 /nfs/dbraw/zinc/31/60/72/388316072.db2.gz UAYCQCAFMROUAQ-LLVKDONJSA-N 1 2 220.272 0.396 20 30 BCEDLO C#CC[N@H+](CC#CC)C[C@H]1CN(C)C(=O)O1 ZINC000491735055 388316073 /nfs/dbraw/zinc/31/60/73/388316073.db2.gz UAYCQCAFMROUAQ-LLVKDONJSA-N 1 2 220.272 0.396 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CCCC(=O)OCC ZINC000491748299 388317233 /nfs/dbraw/zinc/31/72/33/388317233.db2.gz DNKIBLMEOLSHAC-LLVKDONJSA-N 1 2 225.288 0.664 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CCCC(=O)OCC ZINC000491748299 388317234 /nfs/dbraw/zinc/31/72/34/388317234.db2.gz DNKIBLMEOLSHAC-LLVKDONJSA-N 1 2 225.288 0.664 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CC1=CCCOC1 ZINC000491755284 388318547 /nfs/dbraw/zinc/31/85/47/388318547.db2.gz ZJQUAYNXABDQNW-LBPRGKRZSA-N 1 2 207.273 0.667 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CC1=CCCOC1 ZINC000491755284 388318548 /nfs/dbraw/zinc/31/85/48/388318548.db2.gz ZJQUAYNXABDQNW-LBPRGKRZSA-N 1 2 207.273 0.667 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CCC1OCCO1 ZINC000491774413 388319503 /nfs/dbraw/zinc/31/95/03/388319503.db2.gz CUVVNWKEWZTDES-JTQLQIEISA-N 1 2 211.261 0.083 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CCC1OCCO1 ZINC000491774413 388319504 /nfs/dbraw/zinc/31/95/04/388319504.db2.gz CUVVNWKEWZTDES-JTQLQIEISA-N 1 2 211.261 0.083 20 30 BCEDLO C#CC[NH+]1CCN(c2ccnc(F)c2)CC1 ZINC000491780768 388320359 /nfs/dbraw/zinc/32/03/59/388320359.db2.gz KYGHBABEBINTOT-UHFFFAOYSA-N 1 2 219.263 0.976 20 30 BCEDLO C#C[C@H](C)[N@H+](C)CC(=O)Nc1cc(C)nn1C ZINC000491806054 388321780 /nfs/dbraw/zinc/32/17/80/388321780.db2.gz QBDSRVVOKLFERG-JTQLQIEISA-N 1 2 234.303 0.621 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)CC(=O)Nc1cc(C)nn1C ZINC000491806054 388321781 /nfs/dbraw/zinc/32/17/81/388321781.db2.gz QBDSRVVOKLFERG-JTQLQIEISA-N 1 2 234.303 0.621 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1C[C@H](O)CCC=C ZINC000491807453 388322080 /nfs/dbraw/zinc/32/20/80/388322080.db2.gz SSQBXSGQFJXDPZ-VXGBXAGGSA-N 1 2 209.289 0.648 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1C[C@H](O)CCC=C ZINC000491807453 388322081 /nfs/dbraw/zinc/32/20/81/388322081.db2.gz SSQBXSGQFJXDPZ-VXGBXAGGSA-N 1 2 209.289 0.648 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)CN1C(=O)CC(C)(C)C1=O ZINC000491809460 388322184 /nfs/dbraw/zinc/32/21/84/388322184.db2.gz GOMVSRMVLBPJGA-SECBINFHSA-N 1 2 222.288 0.683 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)CN1C(=O)CC(C)(C)C1=O ZINC000491809460 388322185 /nfs/dbraw/zinc/32/21/85/388322185.db2.gz GOMVSRMVLBPJGA-SECBINFHSA-N 1 2 222.288 0.683 20 30 BCEDLO C#CC(C)(C)NC(=O)[C@H](C)[NH+]1CCOCC1 ZINC000491818726 388323675 /nfs/dbraw/zinc/32/36/75/388323675.db2.gz ZOLUEWKDLAAVIL-JTQLQIEISA-N 1 2 224.304 0.235 20 30 BCEDLO C#CC[NH+]1CCN(c2cc(C)nc(OC)n2)CC1 ZINC000490951342 388261982 /nfs/dbraw/zinc/26/19/82/388261982.db2.gz WWWXHUIJBYWQCQ-UHFFFAOYSA-N 1 2 246.314 0.549 20 30 BCEDLO C#CC[NH+]1CCN(c2nnc(CC)n2CC)CC1 ZINC000491102528 388269659 /nfs/dbraw/zinc/26/96/59/388269659.db2.gz MOSXOEWORLIJEE-UHFFFAOYSA-N 1 2 247.346 0.616 20 30 BCEDLO N#Cc1ccc(C[N@H+]2CCOC[C@@H](O)C2)nc1 ZINC000594001293 388346668 /nfs/dbraw/zinc/34/66/68/388346668.db2.gz FBDLWOODSNMGJQ-LBPRGKRZSA-N 1 2 233.271 0.146 20 30 BCEDLO N#Cc1ccc(C[N@@H+]2CCOC[C@@H](O)C2)nc1 ZINC000594001293 388346671 /nfs/dbraw/zinc/34/66/71/388346671.db2.gz FBDLWOODSNMGJQ-LBPRGKRZSA-N 1 2 233.271 0.146 20 30 BCEDLO C[C@@H]1COCC[N@@H+]1CCNc1c(C#N)cnn1C ZINC000596113292 388404484 /nfs/dbraw/zinc/40/44/84/388404484.db2.gz TXZWWEAKDMLKSN-SNVBAGLBSA-N 1 2 249.318 0.424 20 30 BCEDLO C[C@@H]1COCC[N@H+]1CCNc1c(C#N)cnn1C ZINC000596113292 388404485 /nfs/dbraw/zinc/40/44/85/388404485.db2.gz TXZWWEAKDMLKSN-SNVBAGLBSA-N 1 2 249.318 0.424 20 30 BCEDLO C[C@@H]([NH2+]Cc1nc(=O)[nH][nH]1)c1ccc(C#N)cc1 ZINC000271608774 388394815 /nfs/dbraw/zinc/39/48/15/388394815.db2.gz APQZXLRNPNFAFP-MRVPVSSYSA-N 1 2 243.270 0.820 20 30 BCEDLO C[C@@H]1C[C@@H]1CC(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000516654152 256680208 /nfs/dbraw/zinc/68/02/08/256680208.db2.gz IMTNTZXZTZZPEO-CKYFFXLPSA-N 1 2 223.320 0.993 20 30 BCEDLO CCn1cc[nH+]c1/C=C/C(=O)NCC#N ZINC000492280631 388340156 /nfs/dbraw/zinc/34/01/56/388340156.db2.gz YDYKYEQNJXTDSI-ONEGZZNKSA-N 1 2 204.233 0.556 20 30 BCEDLO C=C[C@H](O)C(=O)NCc1cn2c(cccc2C)[nH+]1 ZINC000646806967 388540951 /nfs/dbraw/zinc/54/09/51/388540951.db2.gz DIKYTDUMKBKTOD-NSHDSACASA-N 1 2 245.282 0.806 20 30 BCEDLO C=CC[C@H](CO)NC(=O)[C@@H]1CCc2c[nH+]cn2C1 ZINC000564335458 388497213 /nfs/dbraw/zinc/49/72/13/388497213.db2.gz NAWAYHGQZLYFML-GHMZBOCLSA-N 1 2 249.314 0.499 20 30 BCEDLO Cc1c[nH+]ccc1NC(=O)c1cnn(C)c1C#N ZINC000355798430 388604602 /nfs/dbraw/zinc/60/46/02/388604602.db2.gz XFZLHKBZWWDERA-UHFFFAOYSA-N 1 2 241.254 0.669 20 30 BCEDLO C[N@H+](Cc1nc(C#N)cs1)C1CC(O)C1 ZINC000356419094 388607847 /nfs/dbraw/zinc/60/78/47/388607847.db2.gz RPZJCWCYDJZFHQ-UHFFFAOYSA-N 1 2 223.301 0.970 20 30 BCEDLO C[N@@H+](Cc1nc(C#N)cs1)C1CC(O)C1 ZINC000356419094 388607849 /nfs/dbraw/zinc/60/78/49/388607849.db2.gz RPZJCWCYDJZFHQ-UHFFFAOYSA-N 1 2 223.301 0.970 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)Nc1ccncc1 ZINC000192221229 388676518 /nfs/dbraw/zinc/67/65/18/388676518.db2.gz YGPLSLVQKFQUKY-UHFFFAOYSA-N 1 2 203.245 0.585 20 30 BCEDLO C#CC[N@H+](C)CC(=O)Nc1ccncc1 ZINC000192221229 388676521 /nfs/dbraw/zinc/67/65/21/388676521.db2.gz YGPLSLVQKFQUKY-UHFFFAOYSA-N 1 2 203.245 0.585 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)N[C@](C)(C#N)C1CC1 ZINC000192218865 388676932 /nfs/dbraw/zinc/67/69/32/388676932.db2.gz GZNOXCNNUSWWPT-GFCCVEGCSA-N 1 2 219.288 0.360 20 30 BCEDLO C#CC[N@H+](C)CC(=O)N[C@](C)(C#N)C1CC1 ZINC000192218865 388676934 /nfs/dbraw/zinc/67/69/34/388676934.db2.gz GZNOXCNNUSWWPT-GFCCVEGCSA-N 1 2 219.288 0.360 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)NC(=O)NCC(C)C ZINC000192218610 388677119 /nfs/dbraw/zinc/67/71/19/388677119.db2.gz GNRUMENWCRHCCQ-UHFFFAOYSA-N 1 2 225.292 0.033 20 30 BCEDLO C#CC[N@H+](C)CC(=O)NC(=O)NCC(C)C ZINC000192218610 388677120 /nfs/dbraw/zinc/67/71/20/388677120.db2.gz GNRUMENWCRHCCQ-UHFFFAOYSA-N 1 2 225.292 0.033 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)Nc1nc(C)cs1 ZINC000192226461 388677432 /nfs/dbraw/zinc/67/74/32/388677432.db2.gz WVWYXYBIJRBEKV-UHFFFAOYSA-N 1 2 223.301 0.955 20 30 BCEDLO C#CC[N@H+](C)CC(=O)Nc1nc(C)cs1 ZINC000192226461 388677435 /nfs/dbraw/zinc/67/74/35/388677435.db2.gz WVWYXYBIJRBEKV-UHFFFAOYSA-N 1 2 223.301 0.955 20 30 BCEDLO Cn1cc[nH+]c1CNC(=O)c1ccc(C#N)nc1 ZINC000359946285 388632478 /nfs/dbraw/zinc/63/24/78/388632478.db2.gz JFKBFJIHYBNKQN-UHFFFAOYSA-N 1 2 241.254 0.617 20 30 BCEDLO C#CCN(C)C(=O)Cc1cn2ccccc2[nH+]1 ZINC000191134751 388659903 /nfs/dbraw/zinc/65/99/03/388659903.db2.gz OMJNKYPUDTVYDX-UHFFFAOYSA-N 1 2 227.267 0.968 20 30 BCEDLO CN1CCO[C@H]2C[N@H+](Cc3ccc(C#N)o3)C[C@@H]21 ZINC000093641843 388745250 /nfs/dbraw/zinc/74/52/50/388745250.db2.gz WEODVXIUYFXQOM-STQMWFEESA-N 1 2 247.298 0.666 20 30 BCEDLO CN1CCO[C@H]2C[N@@H+](Cc3ccc(C#N)o3)C[C@@H]21 ZINC000093641843 388745254 /nfs/dbraw/zinc/74/52/54/388745254.db2.gz WEODVXIUYFXQOM-STQMWFEESA-N 1 2 247.298 0.666 20 30 BCEDLO C[N@@H+]1CCO[C@H]2CN(Cc3ccc(C#N)o3)C[C@@H]21 ZINC000093641843 388745256 /nfs/dbraw/zinc/74/52/56/388745256.db2.gz WEODVXIUYFXQOM-STQMWFEESA-N 1 2 247.298 0.666 20 30 BCEDLO C[N@H+]1CCO[C@H]2CN(Cc3ccc(C#N)o3)C[C@@H]21 ZINC000093641843 388745259 /nfs/dbraw/zinc/74/52/59/388745259.db2.gz WEODVXIUYFXQOM-STQMWFEESA-N 1 2 247.298 0.666 20 30 BCEDLO C=CCNC(=O)C(=O)Nc1ccc2[nH+]ccn2c1 ZINC000553049788 388745950 /nfs/dbraw/zinc/74/59/50/388745950.db2.gz LCYOIDCKLFIQNK-UHFFFAOYSA-N 1 2 244.254 0.575 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)Nc2cccnc2)CC1 ZINC000126696302 388699970 /nfs/dbraw/zinc/69/99/70/388699970.db2.gz HMQHBNYKHBBFOL-UHFFFAOYSA-N 1 2 244.298 0.864 20 30 BCEDLO C=CCC[C@H](O)CN1CC[N@H+](CCO)[C@H](C)C1 ZINC000249541102 388726456 /nfs/dbraw/zinc/72/64/56/388726456.db2.gz DYOKWLHEOUBAIP-OLZOCXBDSA-N 1 2 242.363 0.312 20 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20 30 BCEDLO C=CCNC(=O)C[N@@H+]1C[C@@H](C2CC2)O[C@@H](C)C1 ZINC000369391294 134222572 /nfs/dbraw/zinc/22/25/72/134222572.db2.gz LGDQPZFAJMFJPO-JQWIXIFHSA-N 1 2 238.331 0.788 20 30 BCEDLO C=CCNC(=O)C[N@H+]1C[C@@H](C2CC2)O[C@@H](C)C1 ZINC000369391294 134222573 /nfs/dbraw/zinc/22/25/73/134222573.db2.gz LGDQPZFAJMFJPO-JQWIXIFHSA-N 1 2 238.331 0.788 20 30 BCEDLO COC(=O)[C@]12CCC[C@@H]1C[N@H+](CC#N)C2 ZINC000374709307 134237875 /nfs/dbraw/zinc/23/78/75/134237875.db2.gz HRGPXLIJQVBUMJ-KOLCDFICSA-N 1 2 208.261 0.785 20 30 BCEDLO COC(=O)[C@]12CCC[C@@H]1C[N@@H+](CC#N)C2 ZINC000374709307 134237876 /nfs/dbraw/zinc/23/78/76/134237876.db2.gz HRGPXLIJQVBUMJ-KOLCDFICSA-N 1 2 208.261 0.785 20 30 BCEDLO C#CCCCNC(=O)N[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000378125083 134245384 /nfs/dbraw/zinc/24/53/84/134245384.db2.gz BXNUETYRCASIKB-SNVBAGLBSA-N 1 2 246.314 0.980 20 30 BCEDLO C#CCCCNC(=O)N[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000378125083 134245385 /nfs/dbraw/zinc/24/53/85/134245385.db2.gz BXNUETYRCASIKB-SNVBAGLBSA-N 1 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GTLLCXRCFVTSPE-QMMMGPOBSA-N 1 2 238.316 0.742 20 30 BCEDLO CS(=O)(=O)[C@H]1CC[N@H+](CCCC#N)C1 ZINC000337402415 135015694 /nfs/dbraw/zinc/01/56/94/135015694.db2.gz LHEJCFXGMZKPJN-VIFPVBQESA-N 1 2 216.306 0.409 20 30 BCEDLO CS(=O)(=O)[C@H]1CC[N@@H+](CCCC#N)C1 ZINC000337402415 135015696 /nfs/dbraw/zinc/01/56/96/135015696.db2.gz LHEJCFXGMZKPJN-VIFPVBQESA-N 1 2 216.306 0.409 20 30 BCEDLO N#CCN(CC#N)C(=O)CCn1cc[nH+]c1 ZINC000337556982 135019161 /nfs/dbraw/zinc/01/91/61/135019161.db2.gz XKINILCAAGCRGE-UHFFFAOYSA-N 1 2 217.232 0.149 20 30 BCEDLO CC#CC[N@@H+]1CCN2C(=O)N(C)C[C@H]2C1 ZINC000365851329 135025740 /nfs/dbraw/zinc/02/57/40/135025740.db2.gz VNNDCMCUQIFCEW-JTQLQIEISA-N 1 2 207.277 0.061 20 30 BCEDLO CC#CC[N@H+]1CCN2C(=O)N(C)C[C@H]2C1 ZINC000365851329 135025743 /nfs/dbraw/zinc/02/57/43/135025743.db2.gz VNNDCMCUQIFCEW-JTQLQIEISA-N 1 2 207.277 0.061 20 30 BCEDLO N#CCC[N@H+](CCO)CCOCC(F)(F)F ZINC000112412643 135027021 /nfs/dbraw/zinc/02/70/21/135027021.db2.gz PCEAEUSCFNXRDI-UHFFFAOYSA-N 1 2 240.225 0.773 20 30 BCEDLO N#CCC[N@@H+](CCO)CCOCC(F)(F)F ZINC000112412643 135027022 /nfs/dbraw/zinc/02/70/22/135027022.db2.gz PCEAEUSCFNXRDI-UHFFFAOYSA-N 1 2 240.225 0.773 20 30 BCEDLO CC[N@H+](C[C@@H](C)C#N)[C@H](C)C(=O)N(C)C ZINC000249970599 135047348 /nfs/dbraw/zinc/04/73/48/135047348.db2.gz OQNIZDLDNSUYFX-VHSXEESVSA-N 1 2 211.309 0.945 20 30 BCEDLO CC[N@@H+](C[C@@H](C)C#N)[C@H](C)C(=O)N(C)C ZINC000249970599 135047351 /nfs/dbraw/zinc/04/73/51/135047351.db2.gz OQNIZDLDNSUYFX-VHSXEESVSA-N 1 2 211.309 0.945 20 30 BCEDLO C[C@H]1C[N@H+](CCOCCC#N)CC[S@@]1=O ZINC000339004073 135051061 /nfs/dbraw/zinc/05/10/61/135051061.db2.gz PZLDOMDSFIWOHB-BONVTDFDSA-N 1 2 230.333 0.369 20 30 BCEDLO C[C@H]1C[N@@H+](CCOCCC#N)CC[S@@]1=O ZINC000339004073 135051062 /nfs/dbraw/zinc/05/10/62/135051062.db2.gz PZLDOMDSFIWOHB-BONVTDFDSA-N 1 2 230.333 0.369 20 30 BCEDLO N#C[C@H]1CC[C@H]([N@@H+]2CCc3nn[nH]c3C2)C1 ZINC000339120000 135059621 /nfs/dbraw/zinc/05/96/21/135059621.db2.gz VXBWTIDQZMVUDW-IUCAKERBSA-N 1 2 217.276 0.855 20 30 BCEDLO N#C[C@H]1CC[C@H]([N@H+]2CCc3nn[nH]c3C2)C1 ZINC000339120000 135059622 /nfs/dbraw/zinc/05/96/22/135059622.db2.gz VXBWTIDQZMVUDW-IUCAKERBSA-N 1 2 217.276 0.855 20 30 BCEDLO C[C@@H](C#N)C[N@H+](C)[C@H](C)C(=O)NC1CC1 ZINC000251160346 135065543 /nfs/dbraw/zinc/06/55/43/135065543.db2.gz ZTEJLIQQVGCAEK-DTWKUNHWSA-N 1 2 209.293 0.745 20 30 BCEDLO C[C@@H](C#N)C[N@@H+](C)[C@H](C)C(=O)NC1CC1 ZINC000251160346 135065545 /nfs/dbraw/zinc/06/55/45/135065545.db2.gz ZTEJLIQQVGCAEK-DTWKUNHWSA-N 1 2 209.293 0.745 20 30 BCEDLO COC[C@@H](C(N)=O)[N@H+](C)CC#Cc1ccccc1 ZINC000339365090 135071573 /nfs/dbraw/zinc/07/15/73/135071573.db2.gz XGAMLPHRAJKCDH-ZDUSSCGKSA-N 1 2 246.310 0.470 20 30 BCEDLO COC[C@@H](C(N)=O)[N@@H+](C)CC#Cc1ccccc1 ZINC000339365090 135071576 /nfs/dbraw/zinc/07/15/76/135071576.db2.gz XGAMLPHRAJKCDH-ZDUSSCGKSA-N 1 2 246.310 0.470 20 30 BCEDLO COC(=O)[C@H]1C[C@@H](O)C[N@@H+]1CCC(C)(C)C#N ZINC000163715082 135077850 /nfs/dbraw/zinc/07/78/50/135077850.db2.gz 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166382304 /nfs/dbraw/zinc/38/23/04/166382304.db2.gz AQERLNDCWAHKKK-MNOVXSKESA-N 1 2 242.319 0.024 20 30 BCEDLO CCn1ccnc1C[N@@H+]1CC[C@@](O)(CC#N)C1 ZINC000592152586 411132441 /nfs/dbraw/zinc/13/24/41/411132441.db2.gz YGRWOODVPFDPHN-LBPRGKRZSA-N 1 2 234.303 0.753 20 30 BCEDLO CCn1ccnc1C[N@H+]1CC[C@@](O)(CC#N)C1 ZINC000592152586 411132442 /nfs/dbraw/zinc/13/24/42/411132442.db2.gz YGRWOODVPFDPHN-LBPRGKRZSA-N 1 2 234.303 0.753 20 30 BCEDLO CCn1cc[nH+]c1CN1CC[C@@](O)(CC#N)C1 ZINC000592152586 411132444 /nfs/dbraw/zinc/13/24/44/411132444.db2.gz YGRWOODVPFDPHN-LBPRGKRZSA-N 1 2 234.303 0.753 20 30 BCEDLO CC#CC[N@@H+](CCOC)C[C@@H](O)C(F)(F)F ZINC000653787531 411173916 /nfs/dbraw/zinc/17/39/16/411173916.db2.gz APXUQGHXFNTLQZ-SECBINFHSA-N 1 2 239.237 0.881 20 30 BCEDLO CC#CC[N@H+](CCOC)C[C@@H](O)C(F)(F)F ZINC000653787531 411173919 /nfs/dbraw/zinc/17/39/19/411173919.db2.gz APXUQGHXFNTLQZ-SECBINFHSA-N 1 2 239.237 0.881 20 30 BCEDLO CC#CC[NH2+]Cc1cn(-c2cccnc2)nn1 ZINC000656436742 411248250 /nfs/dbraw/zinc/24/82/50/411248250.db2.gz PNAOZHUJFOYOLS-UHFFFAOYSA-N 1 2 227.271 0.775 20 30 BCEDLO C[C@H](C#N)CNC(=O)NCCn1cc[nH+]c1 ZINC000611613812 411224578 /nfs/dbraw/zinc/22/45/78/411224578.db2.gz PVRPXIDDOQZEFU-SECBINFHSA-N 1 2 221.264 0.342 20 30 BCEDLO CC#CC[NH2+]Cc1cn(-c2cnn(C)c2)nn1 ZINC000656459341 411269608 /nfs/dbraw/zinc/26/96/08/411269608.db2.gz BEMSBNVNNXMDKV-UHFFFAOYSA-N 1 2 230.275 0.114 20 30 BCEDLO CC#CC[NH2+]Cc1cn(CCCCO)nn1 ZINC000656451192 411273614 /nfs/dbraw/zinc/27/36/14/411273614.db2.gz KWLPGEAAICMEFE-UHFFFAOYSA-N 1 2 222.292 0.164 20 30 BCEDLO N#CC1(CNc2nc(N)[nH+]c3c2CCCC3)CC1 ZINC000591937500 411283560 /nfs/dbraw/zinc/28/35/60/411283560.db2.gz VBKRYPLQIPUHEV-UHFFFAOYSA-N 1 2 243.314 1.075 20 30 BCEDLO C=C[C@H](CO)[NH2+][C@@H](C)c1nnnn1C1CC1 ZINC000662168565 411372111 /nfs/dbraw/zinc/37/21/11/411372111.db2.gz KWRKKQHTPMUJMI-JGVFFNPUSA-N 1 2 223.280 0.206 20 30 BCEDLO C=CCCn1cc(C[NH2+][C@@H]2CC(=O)N(C)C2)nn1 ZINC000657341653 411468627 /nfs/dbraw/zinc/46/86/27/411468627.db2.gz HEGPFLCGEBSDFB-SNVBAGLBSA-N 1 2 249.318 0.175 20 30 BCEDLO C=CCOCCNC(=O)[C@H](C)Cc1c[nH+]c[nH]1 ZINC000654990628 411472025 /nfs/dbraw/zinc/47/20/25/411472025.db2.gz QCBKQUWDTOLZIG-SNVBAGLBSA-N 1 2 237.303 0.907 20 30 BCEDLO C=CCOCCNC(=O)[C@H](C)Cc1c[nH]c[nH+]1 ZINC000654990628 411472027 /nfs/dbraw/zinc/47/20/27/411472027.db2.gz QCBKQUWDTOLZIG-SNVBAGLBSA-N 1 2 237.303 0.907 20 30 BCEDLO C=CC[N@@H+](C)CC(=O)Nc1cnccn1 ZINC000660327660 411569365 /nfs/dbraw/zinc/56/93/65/411569365.db2.gz DKZPGWBYUHDHET-UHFFFAOYSA-N 1 2 206.249 0.533 20 30 BCEDLO C=CC[N@H+](C)CC(=O)Nc1cnccn1 ZINC000660327660 411569366 /nfs/dbraw/zinc/56/93/66/411569366.db2.gz DKZPGWBYUHDHET-UHFFFAOYSA-N 1 2 206.249 0.533 20 30 BCEDLO COc1c(N)[nH+]cnc1NCC(C)(C)CC#N ZINC000566482943 411678450 /nfs/dbraw/zinc/67/84/50/411678450.db2.gz QUCMKGARLKCRRE-UHFFFAOYSA-N 1 2 235.291 1.419 20 30 BCEDLO COc1c(N)nc[nH+]c1NCC(C)(C)CC#N ZINC000566482943 411678455 /nfs/dbraw/zinc/67/84/55/411678455.db2.gz QUCMKGARLKCRRE-UHFFFAOYSA-N 1 2 235.291 1.419 20 30 BCEDLO C[C@@H](Nc1ccc(C#N)nn1)c1[nH+]ccn1C ZINC000596542686 411828651 /nfs/dbraw/zinc/82/86/51/411828651.db2.gz OHLSGGKGLHMJHZ-MRVPVSSYSA-N 1 2 228.259 1.255 20 30 BCEDLO C=CCN(CCOC)c1nc(C)[nH+]c(N)n1 ZINC000631242663 411849449 /nfs/dbraw/zinc/84/94/49/411849449.db2.gz KVEGKEKVEKSQPJ-UHFFFAOYSA-N 1 2 223.280 0.401 20 30 BCEDLO C=CCN(CCOC)c1nc(N)nc(C)[nH+]1 ZINC000631242663 411849453 /nfs/dbraw/zinc/84/94/53/411849453.db2.gz KVEGKEKVEKSQPJ-UHFFFAOYSA-N 1 2 223.280 0.401 20 30 BCEDLO Cc1nc(N)c(CNC(=O)CCCC#N)c[nH+]1 ZINC000515848445 411986627 /nfs/dbraw/zinc/98/66/27/411986627.db2.gz HCEBIHZXCBMHIR-UHFFFAOYSA-N 1 2 233.275 0.677 20 30 BCEDLO C=CC[C@H](CO)Nc1nc(N(C)C)nc(C)[nH+]1 ZINC000358510911 412138864 /nfs/dbraw/zinc/13/88/64/412138864.db2.gz XJZUVKPDICWIQF-SECBINFHSA-N 1 2 237.307 0.595 20 30 BCEDLO C=CC[C@H](CO)Nc1nc(C)[nH+]c(N(C)C)n1 ZINC000358510911 412138868 /nfs/dbraw/zinc/13/88/68/412138868.db2.gz XJZUVKPDICWIQF-SECBINFHSA-N 1 2 237.307 0.595 20 30 BCEDLO C[C@@H]1C[N@H+](CCNc2ccc(C#N)nn2)CCO1 ZINC000611240271 412134786 /nfs/dbraw/zinc/13/47/86/412134786.db2.gz AXYMZFKEPLDDTE-SNVBAGLBSA-N 1 2 247.302 0.481 20 30 BCEDLO C[C@@H]1C[N@@H+](CCNc2ccc(C#N)nn2)CCO1 ZINC000611240271 412134788 /nfs/dbraw/zinc/13/47/88/412134788.db2.gz AXYMZFKEPLDDTE-SNVBAGLBSA-N 1 2 247.302 0.481 20 30 BCEDLO COCC#CC[N@@H+]1CC[C@@H](c2nc(C)n[nH]2)C1 ZINC000665235450 412174682 /nfs/dbraw/zinc/17/46/82/412174682.db2.gz FZABRSHDDHZJFO-LLVKDONJSA-N 1 2 234.303 0.552 20 30 BCEDLO COCC#CC[N@H+]1CC[C@@H](c2nc(C)n[nH]2)C1 ZINC000665235450 412174691 /nfs/dbraw/zinc/17/46/91/412174691.db2.gz FZABRSHDDHZJFO-LLVKDONJSA-N 1 2 234.303 0.552 20 30 BCEDLO COCC#CC[N@@H+]1CC[C@@H](c2n[nH]c(C)n2)C1 ZINC000665235450 412174694 /nfs/dbraw/zinc/17/46/94/412174694.db2.gz FZABRSHDDHZJFO-LLVKDONJSA-N 1 2 234.303 0.552 20 30 BCEDLO COCC#CC[N@H+]1CC[C@@H](c2n[nH]c(C)n2)C1 ZINC000665235450 412174696 /nfs/dbraw/zinc/17/46/96/412174696.db2.gz FZABRSHDDHZJFO-LLVKDONJSA-N 1 2 234.303 0.552 20 30 BCEDLO Cc1[nH]nc(NC(=O)[C@H]2CCCC[N@H+]2C)c1C#N ZINC000588719634 412282067 /nfs/dbraw/zinc/28/20/67/412282067.db2.gz VBVYLBSINGHDAN-SNVBAGLBSA-N 1 2 247.302 1.013 20 30 BCEDLO Cc1[nH]nc(NC(=O)[C@H]2CCCC[N@@H+]2C)c1C#N ZINC000588719634 412282070 /nfs/dbraw/zinc/28/20/70/412282070.db2.gz VBVYLBSINGHDAN-SNVBAGLBSA-N 1 2 247.302 1.013 20 30 BCEDLO N#CC[C@H]1CCC[N@@H+](CC(=O)Nc2ccon2)C1 ZINC000595609790 412242399 /nfs/dbraw/zinc/24/23/99/412242399.db2.gz PBNCMWWUIKMTQX-SNVBAGLBSA-N 1 2 248.286 1.239 20 30 BCEDLO N#CC[C@H]1CCC[N@H+](CC(=O)Nc2ccon2)C1 ZINC000595609790 412242402 /nfs/dbraw/zinc/24/24/02/412242402.db2.gz PBNCMWWUIKMTQX-SNVBAGLBSA-N 1 2 248.286 1.239 20 30 BCEDLO N#Cc1cc(NCCCn2cc[nH+]c2)ncn1 ZINC000383453609 412253052 /nfs/dbraw/zinc/25/30/52/412253052.db2.gz KKEQMGXPASBKOS-UHFFFAOYSA-N 1 2 228.259 1.047 20 30 BCEDLO C[N@@H+]1CCO[C@H](CNc2cnc(C#N)cn2)C1 ZINC000091670719 173109183 /nfs/dbraw/zinc/10/91/83/173109183.db2.gz YYIXXXBMPUZSPJ-SNVBAGLBSA-N 1 2 233.275 0.091 20 30 BCEDLO C[N@H+]1CCO[C@H](CNc2cnc(C#N)cn2)C1 ZINC000091670719 173109186 /nfs/dbraw/zinc/10/91/86/173109186.db2.gz YYIXXXBMPUZSPJ-SNVBAGLBSA-N 1 2 233.275 0.091 20 30 BCEDLO CNC(=O)C[N@H+](C)Cc1ccc(C#N)cc1F ZINC000037270654 173269046 /nfs/dbraw/zinc/26/90/46/173269046.db2.gz DLFFLUWPMNIRKN-UHFFFAOYSA-N 1 2 235.262 0.875 20 30 BCEDLO CNC(=O)C[N@@H+](C)Cc1ccc(C#N)cc1F ZINC000037270654 173269049 /nfs/dbraw/zinc/26/90/49/173269049.db2.gz DLFFLUWPMNIRKN-UHFFFAOYSA-N 1 2 235.262 0.875 20 30 BCEDLO C[C@@H]1CC[S@@](=O)CC[N@@H+]1CCOCCC#N ZINC000339127846 176238074 /nfs/dbraw/zinc/23/80/74/176238074.db2.gz ZPGVEMJFSOIBDM-BDJLRTHQSA-N 1 2 244.360 0.760 20 30 BCEDLO C[C@@H]1CC[S@@](=O)CC[N@H+]1CCOCCC#N ZINC000339127846 176238076 /nfs/dbraw/zinc/23/80/76/176238076.db2.gz ZPGVEMJFSOIBDM-BDJLRTHQSA-N 1 2 244.360 0.760 20 30 BCEDLO C[C@H](C#N)CNC(=O)/C=C/c1[nH]cc[nH+]1 ZINC000493073870 226118070 /nfs/dbraw/zinc/11/80/70/226118070.db2.gz SZSRGWRICLDYNL-UFUPEUMYSA-N 1 2 204.233 0.699 20 30 BCEDLO N#CCCCNC(=O)/C=C/c1[nH]cc[nH+]1 ZINC000493160170 226142534 /nfs/dbraw/zinc/14/25/34/226142534.db2.gz QILKYTXVTFKECI-ONEGZZNKSA-N 1 2 204.233 0.843 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)/C=C\C1CC1 ZINC000493550141 226242748 /nfs/dbraw/zinc/24/27/48/226242748.db2.gz HSAVXOXPMCOJJJ-DGMVEKRQSA-N 1 2 221.304 0.913 20 30 BCEDLO N#CC1(NC(=O)/C=C/c2[nH]cc[nH+]2)CCC1 ZINC000493833673 226256258 /nfs/dbraw/zinc/25/62/58/226256258.db2.gz DFZPFCVPJZTITJ-NSCUHMNNSA-N 1 2 216.244 0.985 20 30 BCEDLO C=C[C@@H](C)NC(=O)c1ccc(-n2cc[nH+]c2)nn1 ZINC000674954785 487661053 /nfs/dbraw/zinc/66/10/53/487661053.db2.gz AZKRJZLEENUTLD-SECBINFHSA-N 1 2 243.270 0.967 20 30 BCEDLO Cc1cc(N2CC[C@H](CO)[C@@H](O)C2)c(C#N)c[nH+]1 ZINC000569334284 322936767 /nfs/dbraw/zinc/93/67/67/322936767.db2.gz YQVMHUPCPNJJSM-MFKMUULPSA-N 1 2 247.298 0.441 20 30 BCEDLO COCC#CC[N@@H+]1CCOC[C@H]1C[C@H](C)O ZINC000680987985 487686824 /nfs/dbraw/zinc/68/68/24/487686824.db2.gz HBKMTJJMQJAMBA-NWDGAFQWSA-N 1 2 227.304 0.108 20 30 BCEDLO COCC#CC[N@H+]1CCOC[C@H]1C[C@H](C)O ZINC000680987985 487686826 /nfs/dbraw/zinc/68/68/26/487686826.db2.gz HBKMTJJMQJAMBA-NWDGAFQWSA-N 1 2 227.304 0.108 20 30 BCEDLO Cc1cc(N(C)CCOCCO)c(C#N)c[nH+]1 ZINC000399006573 262773806 /nfs/dbraw/zinc/77/38/06/262773806.db2.gz YTQFQYWBIYKPCN-UHFFFAOYSA-N 1 2 235.287 0.707 20 30 BCEDLO CCn1nncc1CNc1cc(C)[nH+]cc1C#N ZINC000528064436 267265686 /nfs/dbraw/zinc/26/56/86/267265686.db2.gz RIJVTOQJQOCGAV-UHFFFAOYSA-N 1 2 242.286 0.907 20 30 BCEDLO Cc1cc(NCCCC(=O)N(C)C)c(C#N)c[nH+]1 ZINC000399368910 267299441 /nfs/dbraw/zinc/29/94/41/267299441.db2.gz CRXBNJRMUATEPM-UHFFFAOYSA-N 1 2 246.314 0.964 20 30 BCEDLO Cc1cc(NCC(C)(C)O)c(C#N)c[nH+]1 ZINC000399160717 267300401 /nfs/dbraw/zinc/30/04/01/267300401.db2.gz FCLJBGFDEFRAJR-UHFFFAOYSA-N 1 2 205.261 0.866 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)CCS(=O)(=O)C(C)C ZINC000769962749 585567945 /nfs/dbraw/zinc/56/79/45/585567945.db2.gz JVFBARAAKNSQOX-SNVBAGLBSA-N 1 2 217.334 0.763 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)CCS(=O)(=O)C(C)C ZINC000769962749 585567946 /nfs/dbraw/zinc/56/79/46/585567946.db2.gz JVFBARAAKNSQOX-SNVBAGLBSA-N 1 2 217.334 0.763 20 30 BCEDLO C=C[C@H](O)C(=O)NCc1ccc[nH+]c1N(C)C ZINC000666365756 487794475 /nfs/dbraw/zinc/79/44/75/487794475.db2.gz AWBFVZISWKRGSB-JTQLQIEISA-N 1 2 235.287 0.311 20 30 BCEDLO C=C[C@](C)(O)C(=O)N[C@H](C)Cn1cc[nH+]c1 ZINC000666450316 487812608 /nfs/dbraw/zinc/81/26/08/487812608.db2.gz ODZFZBWTVDXRBC-KOLCDFICSA-N 1 2 223.276 0.325 20 30 BCEDLO C=C[C@@](C)(O)CC(=O)NC1=[NH+]CCS1 ZINC000788274965 585920721 /nfs/dbraw/zinc/92/07/21/585920721.db2.gz RQVVRGZDNDDIRI-SECBINFHSA-N 1 2 214.290 0.533 20 30 BCEDLO C=CCN1CC[C@H]([N@@H+](C)CCF)C1=O ZINC000799177736 586165397 /nfs/dbraw/zinc/16/53/97/586165397.db2.gz URQWVHGVPJVBLT-VIFPVBQESA-N 1 2 200.257 0.675 20 30 BCEDLO CO[C@@H](C)C(N)=[NH+]OCCO[C@H](C)C#N ZINC000802731475 586310159 /nfs/dbraw/zinc/31/01/59/586310159.db2.gz QENZCRNMOYEQGN-SFYZADRCSA-N 1 2 215.253 0.448 20 30 BCEDLO C=CC[N@@H+](C)Cc1nc2c(cnn2C)c(=O)[nH]1 ZINC000681696735 487841765 /nfs/dbraw/zinc/84/17/65/487841765.db2.gz NWRXXMPRNNCISW-UHFFFAOYSA-N 1 2 233.275 0.687 20 30 BCEDLO C=CC[N@H+](C)Cc1nc2c(cnn2C)c(=O)[nH]1 ZINC000681696735 487841770 /nfs/dbraw/zinc/84/17/70/487841770.db2.gz NWRXXMPRNNCISW-UHFFFAOYSA-N 1 2 233.275 0.687 20 30 BCEDLO N#CCCN1CC[NH+](CCOC(F)F)CC1 ZINC000851872848 588637658 /nfs/dbraw/zinc/63/76/58/588637658.db2.gz RIUWZXLOHZZJMV-UHFFFAOYSA-N 1 2 233.262 0.757 20 30 BCEDLO C[C@H](C#N)CNC(=O)N1CCn2c[nH+]cc2C1 ZINC000558632070 322952697 /nfs/dbraw/zinc/95/26/97/322952697.db2.gz IPZSMBQRHOUBMQ-SECBINFHSA-N 1 2 233.275 0.568 20 30 BCEDLO COCC#CC[N@H+](C)[C@@H](C)[C@H](C)S(C)(=O)=O ZINC000677133368 487894385 /nfs/dbraw/zinc/89/43/85/487894385.db2.gz SGCIQMIOHGZWNN-QWRGUYRKSA-N 1 2 247.360 0.390 20 30 BCEDLO COCC#CC[N@@H+](C)[C@@H](C)[C@H](C)S(C)(=O)=O ZINC000677133368 487894387 /nfs/dbraw/zinc/89/43/87/487894387.db2.gz SGCIQMIOHGZWNN-QWRGUYRKSA-N 1 2 247.360 0.390 20 30 BCEDLO C=C[C@@](C)(O)C(=O)NCCc1[nH]cc[nH+]1 ZINC000668536265 487899690 /nfs/dbraw/zinc/89/96/90/487899690.db2.gz QXUDGRLBSKQBLH-SNVBAGLBSA-N 1 2 209.249 0.005 20 30 BCEDLO C#CC[N@@H+](CC(N)=O)Cc1ccc(F)cc1 ZINC000065958513 323038160 /nfs/dbraw/zinc/03/81/60/323038160.db2.gz YWIPBOJTAQHMJA-UHFFFAOYSA-N 1 2 220.247 0.746 20 30 BCEDLO C#CC[N@H+](CC(N)=O)Cc1ccc(F)cc1 ZINC000065958513 323038161 /nfs/dbraw/zinc/03/81/61/323038161.db2.gz YWIPBOJTAQHMJA-UHFFFAOYSA-N 1 2 220.247 0.746 20 30 BCEDLO C[C@H](CC(=O)N[C@@]1(C#N)CCOC1)n1cc[nH+]c1 ZINC000569727814 323039020 /nfs/dbraw/zinc/03/90/20/323039020.db2.gz UJHMVTJEVZZNLD-ZYHUDNBSSA-N 1 2 248.286 0.633 20 30 BCEDLO C[C@H](CC(=O)N[C@]1(C#N)CCOC1)n1cc[nH+]c1 ZINC000569727812 323039030 /nfs/dbraw/zinc/03/90/30/323039030.db2.gz UJHMVTJEVZZNLD-PWSUYJOCSA-N 1 2 248.286 0.633 20 30 BCEDLO C[C@@H](CC(=O)N[C@@]1(C#N)CCOC1)n1cc[nH+]c1 ZINC000569727809 323039065 /nfs/dbraw/zinc/03/90/65/323039065.db2.gz UJHMVTJEVZZNLD-CMPLNLGQSA-N 1 2 248.286 0.633 20 30 BCEDLO CCO[C@H](CC)C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000569853989 323042812 /nfs/dbraw/zinc/04/28/12/323042812.db2.gz ZSEFDQPNDUBMLT-PWSUYJOCSA-N 1 2 241.335 0.762 20 30 BCEDLO C[C@@H](C[NH+]1CCOCC1)Nc1cc(C#N)ncn1 ZINC000310713227 323134400 /nfs/dbraw/zinc/13/44/00/323134400.db2.gz VOCLIKPNAMBWQU-JTQLQIEISA-N 1 2 247.302 0.481 20 30 BCEDLO N#CC[N@@H+](CC[C@@H]1CCNC1=O)C1CC1 ZINC000572682188 323136178 /nfs/dbraw/zinc/13/61/78/323136178.db2.gz BJMLRSHBRJHYCE-VIFPVBQESA-N 1 2 207.277 0.501 20 30 BCEDLO N#CC[N@H+](CC[C@@H]1CCNC1=O)C1CC1 ZINC000572682188 323136179 /nfs/dbraw/zinc/13/61/79/323136179.db2.gz BJMLRSHBRJHYCE-VIFPVBQESA-N 1 2 207.277 0.501 20 30 BCEDLO CSCCC(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000571527502 323147028 /nfs/dbraw/zinc/14/70/28/323147028.db2.gz XZTORRXFHDDBIE-SNVBAGLBSA-N 1 2 229.349 0.700 20 30 BCEDLO CC#CCNC(=O)NCCCCn1cc[nH+]c1 ZINC000534942122 323162239 /nfs/dbraw/zinc/16/22/39/323162239.db2.gz AOSICEXLSVARAH-UHFFFAOYSA-N 1 2 234.303 0.986 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)CCCC#N ZINC000563888925 323183771 /nfs/dbraw/zinc/18/37/71/323183771.db2.gz DPKMHJYHWWZLEZ-LLVKDONJSA-N 1 2 222.292 0.640 20 30 BCEDLO CC(=O)NCC[N@@H+](C)C[C@H](C#N)CCC#N ZINC000519395901 323198588 /nfs/dbraw/zinc/19/85/88/323198588.db2.gz KGMAAJCURIMFGP-NSHDSACASA-N 1 2 222.292 0.498 20 30 BCEDLO CC(=O)NCC[N@H+](C)C[C@H](C#N)CCC#N ZINC000519395901 323198589 /nfs/dbraw/zinc/19/85/89/323198589.db2.gz KGMAAJCURIMFGP-NSHDSACASA-N 1 2 222.292 0.498 20 30 BCEDLO C=CCN(CCC#N)C(=O)Cn1cc[nH+]c1 ZINC000514621815 323326939 /nfs/dbraw/zinc/32/69/39/323326939.db2.gz HOFPEYAQNALQPS-UHFFFAOYSA-N 1 2 218.260 0.811 20 30 BCEDLO C#CC[NH+](CC#C)CC(=O)NCC1CCC1 ZINC000076185976 487958769 /nfs/dbraw/zinc/95/87/69/487958769.db2.gz PZCIENYNNGTFKX-UHFFFAOYSA-N 1 2 218.300 0.471 20 30 BCEDLO C#CC[NH+](CC#C)CC(=O)NC(C)(C)C ZINC000076185904 487958665 /nfs/dbraw/zinc/95/86/65/487958665.db2.gz MZPRUASVLAOJHN-UHFFFAOYSA-N 1 2 206.289 0.470 20 30 BCEDLO CC[C@H](CC#N)NC(=O)Cc1c[nH+]cn1C ZINC000572195174 323562230 /nfs/dbraw/zinc/56/22/30/323562230.db2.gz UEHIBGJVKQHUSB-SECBINFHSA-N 1 2 220.276 0.771 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)c1ccco1 ZINC000572337206 323601105 /nfs/dbraw/zinc/60/11/05/323601105.db2.gz CUJGXHKYFVYDAK-LLVKDONJSA-N 1 2 221.260 0.853 20 30 BCEDLO C#CC[NH+](CC#C)CC(=O)NCc1ccccc1 ZINC000076185253 487959022 /nfs/dbraw/zinc/95/90/22/487959022.db2.gz BIQBQZDNIZNIFZ-UHFFFAOYSA-N 1 2 240.306 0.871 20 30 BCEDLO C=CCCS(=O)(=O)N1CC(n2cc[nH+]c2)C1 ZINC000543913488 325122114 /nfs/dbraw/zinc/12/21/14/325122114.db2.gz UKRPQWRYNVIMQR-UHFFFAOYSA-N 1 2 241.316 0.646 20 30 BCEDLO C=CC[C@@H](CO)NC(=O)Cc1c[nH+]cn1C ZINC000545284573 325206768 /nfs/dbraw/zinc/20/67/68/325206768.db2.gz CHMIIIGHOQFGSG-VIFPVBQESA-N 1 2 223.276 0.016 20 30 BCEDLO C[N@H+](CC(=O)NCC#N)Cc1ccco1 ZINC000076667973 325352567 /nfs/dbraw/zinc/35/25/67/325352567.db2.gz CZXDOFKAZCXFBE-UHFFFAOYSA-N 1 2 207.233 0.351 20 30 BCEDLO C[N@@H+](CC(=O)NCC#N)Cc1ccco1 ZINC000076667973 325352570 /nfs/dbraw/zinc/35/25/70/325352570.db2.gz CZXDOFKAZCXFBE-UHFFFAOYSA-N 1 2 207.233 0.351 20 30 BCEDLO Cc1cccc(C(=O)N[C@@](C)(C#N)C[NH+](C)C)n1 ZINC000564512069 325794562 /nfs/dbraw/zinc/79/45/62/325794562.db2.gz JQGGQFJFSWPCTO-ZDUSSCGKSA-N 1 2 246.314 0.964 20 30 BCEDLO Cn1c[nH+]c(CCNc2ncncc2C#N)c1 ZINC000313470447 326267865 /nfs/dbraw/zinc/26/78/65/326267865.db2.gz OEEAQKDIZYYHPG-UHFFFAOYSA-N 1 2 228.259 0.736 20 30 BCEDLO C[C@@H](C#N)C(=O)NC(C)(C)c1[nH]cc[nH+]1 ZINC000568281459 326340808 /nfs/dbraw/zinc/34/08/08/326340808.db2.gz LKNYSDDOGSRKQV-ZETCQYMHSA-N 1 2 206.249 0.921 20 30 BCEDLO C=CC[C@@H](CO)NC(=O)C[NH+]1CC(C)(C)C1 ZINC000569116442 326391202 /nfs/dbraw/zinc/39/12/02/326391202.db2.gz DXKCHIWGPTVXRQ-JTQLQIEISA-N 1 2 226.320 0.381 20 30 BCEDLO C=CCCS(=O)(=O)N1CC[N@@H+](CC)[C@@H](C)C1 ZINC000677151570 487984686 /nfs/dbraw/zinc/98/46/86/487984686.db2.gz FMVQUMJCXSIUCF-NSHDSACASA-N 1 2 246.376 0.918 20 30 BCEDLO C=CCCS(=O)(=O)N1CC[N@H+](CC)[C@@H](C)C1 ZINC000677151570 487984692 /nfs/dbraw/zinc/98/46/92/487984692.db2.gz FMVQUMJCXSIUCF-NSHDSACASA-N 1 2 246.376 0.918 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)C=Cc1c[nH]c[nH+]1 ZINC000491068853 488030114 /nfs/dbraw/zinc/03/01/14/488030114.db2.gz RYWKJRIRCNMKBF-VUHVRTRXSA-N 1 2 203.245 0.903 20 30 BCEDLO C=C[C@](C)(O)C(=O)Nc1cc[nH+]c(C)c1 ZINC000668634868 488033576 /nfs/dbraw/zinc/03/35/76/488033576.db2.gz DSUIZQGARLLXCX-NSHDSACASA-N 1 2 206.245 0.687 20 30 BCEDLO C#CCN(CC#N)C(=O)[C@@H]1CCn2cc[nH+]c2C1 ZINC000491714684 488038314 /nfs/dbraw/zinc/03/83/14/488038314.db2.gz HDJNAEPUMNKGTC-LLVKDONJSA-N 1 2 242.282 0.431 20 30 BCEDLO COCC#CC[N@H+](C)CC(=O)NC(C)C ZINC000677476685 488045356 /nfs/dbraw/zinc/04/53/56/488045356.db2.gz ARKUCLBWWUSRFR-UHFFFAOYSA-N 1 2 212.293 0.093 20 30 BCEDLO COCC#CC[N@@H+](C)CC(=O)NC(C)C ZINC000677476685 488045361 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VTHKUIRRETXJSH-MRVPVSSYSA-N 1 2 208.265 0.134 20 30 BCEDLO CCn1cc[nH+]c1CN=Nc1nnc(C)n1C ZINC000853433032 588742204 /nfs/dbraw/zinc/74/22/04/588742204.db2.gz SWCRLBBUCQMQAR-UHFFFAOYSA-N 1 2 233.279 0.786 20 30 BCEDLO Cc1nnc(N=NCc2[nH]cc[nH+]2)n1C ZINC000853435010 588742438 /nfs/dbraw/zinc/74/24/38/588742438.db2.gz GWZLEFPVTSVLMD-UHFFFAOYSA-N 1 2 205.225 0.293 20 30 BCEDLO C#CCOCCO[NH+]=C(N)[C@@H](C)OC ZINC000853674014 588754870 /nfs/dbraw/zinc/75/48/70/588754870.db2.gz OTVKXCGVZYZWJH-MRVPVSSYSA-N 1 2 200.238 0.170 20 30 BCEDLO C#C[C@@H](CC)NC(=O)N(C)Cc1[nH+]ccn1C ZINC000854074115 588773279 /nfs/dbraw/zinc/77/32/79/588773279.db2.gz LRNXXBRTMAGPOU-JTQLQIEISA-N 1 2 234.303 0.973 20 30 BCEDLO CC(C)C#CC(=O)N[C@@H]1CCc2c[nH+]cn2C1 ZINC000854419149 588786244 /nfs/dbraw/zinc/78/62/44/588786244.db2.gz MSJCOAXLAIKACZ-LLVKDONJSA-N 1 2 231.299 0.974 20 30 BCEDLO C#CC[C@@H](CO)NC(=O)[C@H](C)Cc1c[nH+]c[nH]1 ZINC000854548592 588793105 /nfs/dbraw/zinc/79/31/05/588793105.db2.gz 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20 30 BCEDLO C#CC[NH+]1CCN(c2ccnc(COC)n2)CC1 ZINC000891678707 582709451 /nfs/dbraw/zinc/70/94/51/582709451.db2.gz MTZCGUXGYLIHJY-UHFFFAOYSA-N 1 2 246.314 0.378 20 30 BCEDLO C=CCCONC(=O)CCn1cc[nH+]c1 ZINC000856031395 588856604 /nfs/dbraw/zinc/85/66/04/588856604.db2.gz NUFGLVSPJFSYFN-UHFFFAOYSA-N 1 2 209.249 0.897 20 30 BCEDLO CCN(C(=O)Cc1[nH]cc[nH+]1)[C@@H](C)C#N ZINC000856076913 588859804 /nfs/dbraw/zinc/85/98/04/588859804.db2.gz LLWCILJHZGQIEP-QMMMGPOBSA-N 1 2 206.249 0.713 20 30 BCEDLO C#C[C@@H](NC(=O)c1c[nH+]c(C)[nH]1)C1CCOCC1 ZINC000856109041 588860622 /nfs/dbraw/zinc/86/06/22/588860622.db2.gz MXFUUXVXTVMLIZ-LLVKDONJSA-N 1 2 247.298 0.876 20 30 BCEDLO C#CCCN(CCOC)C(=O)Cc1c[nH+]cn1C ZINC000856390544 588870984 /nfs/dbraw/zinc/87/09/84/588870984.db2.gz SFLCQIGAQXKGCS-UHFFFAOYSA-N 1 2 249.314 0.461 20 30 BCEDLO C#CC[NH+](CC#C)C[C@H]1[C@@H](C(=O)OC)C1(F)F ZINC000894032688 583277295 /nfs/dbraw/zinc/27/72/95/583277295.db2.gz RQOGAXGFLCMCMQ-UWVGGRQHSA-N 1 2 241.237 0.609 20 30 BCEDLO C#CC[NH+](CC#C)C[C@H]1[C@H](C(=O)OC)C1(F)F ZINC000894032689 583277453 /nfs/dbraw/zinc/27/74/53/583277453.db2.gz RQOGAXGFLCMCMQ-VHSXEESVSA-N 1 2 241.237 0.609 20 30 BCEDLO C[C@H]1C(=O)N(N=Cc2ccc[nH+]c2N)C(=O)N1C ZINC000857214750 588894009 /nfs/dbraw/zinc/89/40/09/588894009.db2.gz GQHRULSMRUSKND-ZETCQYMHSA-N 1 2 247.258 0.280 20 30 BCEDLO Cc1[nH+]cc(C=NN2C(=O)[C@@H](C)N(C)C2=O)n1C ZINC000857216524 588894289 /nfs/dbraw/zinc/89/42/89/588894289.db2.gz VGRNTLSZDBKRLX-SSDOTTSWSA-N 1 2 249.274 0.345 20 30 BCEDLO CCn1c[nH+]cc1C=NN1C(=O)[C@H](C)N(C)C1=O ZINC000857215728 588894430 /nfs/dbraw/zinc/89/44/30/588894430.db2.gz DGJQQFXEOFBQIT-QMMMGPOBSA-N 1 2 249.274 0.519 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@@H+]1CC[C@](O)(CC#N)C1 ZINC000878761477 583401882 /nfs/dbraw/zinc/40/18/82/583401882.db2.gz LWZAOYJGZPCLCJ-ZYHUDNBSSA-N 1 2 238.287 0.455 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@H+]1CC[C@](O)(CC#N)C1 ZINC000878761477 583401884 /nfs/dbraw/zinc/40/18/84/583401884.db2.gz LWZAOYJGZPCLCJ-ZYHUDNBSSA-N 1 2 238.287 0.455 20 30 BCEDLO C[C@H](O)c1cccc(N2CC[C@](O)(CC#N)C2)[nH+]1 ZINC000894350355 583432928 /nfs/dbraw/zinc/43/29/28/583432928.db2.gz PFSGWFOLOHWYBP-GXFFZTMASA-N 1 2 247.298 0.990 20 30 BCEDLO C=C[C@H](CO)Nc1cc(N(C)C)nc[nH+]1 ZINC000894624492 583496211 /nfs/dbraw/zinc/49/62/11/583496211.db2.gz NXBMNSAYHGXOBS-MRVPVSSYSA-N 1 2 208.265 0.501 20 30 BCEDLO C=C[C@H](CO)Nc1cc(N(C)C)[nH+]cn1 ZINC000894624492 583496212 /nfs/dbraw/zinc/49/62/12/583496212.db2.gz NXBMNSAYHGXOBS-MRVPVSSYSA-N 1 2 208.265 0.501 20 30 BCEDLO C#C[C@@H](NC(=O)NCc1cn(C)c[nH+]1)C(C)C ZINC000894933179 583555986 /nfs/dbraw/zinc/55/59/86/583555986.db2.gz QWXLNRGNMCQZTD-LLVKDONJSA-N 1 2 234.303 0.877 20 30 BCEDLO COCCN(CC#N)Cc1c(C)cc[nH+]c1N ZINC000894970471 583560592 /nfs/dbraw/zinc/56/05/92/583560592.db2.gz ZPGPHHQRARCTRS-UHFFFAOYSA-N 1 2 234.303 0.944 20 30 BCEDLO N#CCC(=O)N1CC[NH+](CC2=CCCOC2)CC1 ZINC000895066439 583578175 /nfs/dbraw/zinc/57/81/75/583578175.db2.gz RTNBZUCUTDKYJV-UHFFFAOYSA-N 1 2 249.314 0.391 20 30 BCEDLO Cc1c[nH]c(C[NH2+][C@H]2CCCN(O)C2=O)n1 ZINC000895157206 583607944 /nfs/dbraw/zinc/60/79/44/583607944.db2.gz NBGIAAHBSGZSCG-QMMMGPOBSA-N 1 2 224.264 0.188 20 30 BCEDLO O=C1[C@@H]([NH2+]Cc2cocn2)CCCN1O ZINC000895158942 583609166 /nfs/dbraw/zinc/60/91/66/583609166.db2.gz AABPWIPELCDKHY-QMMMGPOBSA-N 1 2 211.221 0.144 20 30 BCEDLO C=C(C)C[C@H](CO)NC(=O)CCc1c[nH+]c[nH]1 ZINC000882899058 583656769 /nfs/dbraw/zinc/65/67/69/583656769.db2.gz DCNDQZJXENZWRZ-LLVKDONJSA-N 1 2 237.303 0.786 20 30 BCEDLO C=C(C)C[C@H](CO)NC(=O)CCc1c[nH]c[nH+]1 ZINC000882899058 583656770 /nfs/dbraw/zinc/65/67/70/583656770.db2.gz DCNDQZJXENZWRZ-LLVKDONJSA-N 1 2 237.303 0.786 20 30 BCEDLO O=C(C#CC1CC1)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000857884420 588920665 /nfs/dbraw/zinc/92/06/65/588920665.db2.gz BAYHGMGESVTNMT-SNVBAGLBSA-N 1 2 215.256 0.337 20 30 BCEDLO C=C(C)CONC(=O)NCc1cn(C)c[nH+]1 ZINC000895578795 583694937 /nfs/dbraw/zinc/69/49/37/583694937.db2.gz AXXUWXBAAMDNKU-UHFFFAOYSA-N 1 2 224.264 0.727 20 30 BCEDLO C=CCCNC(=O)NCc1cn(C)c[nH+]1 ZINC000895691589 583707812 /nfs/dbraw/zinc/70/78/12/583707812.db2.gz IJJVKJHSDVBHCJ-UHFFFAOYSA-N 1 2 208.265 0.795 20 30 BCEDLO COC(=O)[C@@H]([NH2+]C[C@H](C)CCC#N)[C@@H](C)O ZINC000895744141 583715771 /nfs/dbraw/zinc/71/57/71/583715771.db2.gz WCLQWKKNOAWEQB-BBBLOLIVSA-N 1 2 228.292 0.438 20 30 BCEDLO N#C[C@@H]1CCC[C@@H]([NH2+][C@H]2CCOC2=O)C1 ZINC000895805013 583731947 /nfs/dbraw/zinc/73/19/47/583731947.db2.gz YURQSCBRGBSERU-BBBLOLIVSA-N 1 2 208.261 0.974 20 30 BCEDLO C#CCSCC(=O)N1CC[NH+](CC#C)CC1 ZINC000895898292 583740943 /nfs/dbraw/zinc/74/09/43/583740943.db2.gz LWDYAKDBMQPGAQ-UHFFFAOYSA-N 1 2 236.340 0.130 20 30 BCEDLO O=C(C#CC1CC1)N[C@H]1CCn2c[nH+]cc21 ZINC000857978113 588927064 /nfs/dbraw/zinc/92/70/64/588927064.db2.gz KGXCDTQJNTUIBI-JTQLQIEISA-N 1 2 215.256 0.858 20 30 BCEDLO N#Cc1cc(C(=O)N[C@@H]2CCn3c[nH+]cc32)c[nH]1 ZINC000857981605 588928037 /nfs/dbraw/zinc/92/80/37/588928037.db2.gz HNNAHKUHPZCNSX-SNVBAGLBSA-N 1 2 241.254 0.958 20 30 BCEDLO Cc1cc(N[C@H]2C[C@H](CO)C2)c(C#N)c[nH+]1 ZINC000896694956 583824293 /nfs/dbraw/zinc/82/42/93/583824293.db2.gz KHZNGJKCMNSEMS-HOMQSWHASA-N 1 2 217.272 0.866 20 30 BCEDLO Cc1cc(N2CCO[C@](C)(C#N)C2)nc(N)[nH+]1 ZINC000896859232 583841304 /nfs/dbraw/zinc/84/13/04/583841304.db2.gz RGXIKRXAOBNXOU-LLVKDONJSA-N 1 2 233.275 0.486 20 30 BCEDLO C[N@H+](CCS(C)(=O)=O)[C@@H]1CC[C@H](C#N)C1 ZINC000788017430 583846364 /nfs/dbraw/zinc/84/63/64/583846364.db2.gz PHBLKTAMRFRWFE-VHSXEESVSA-N 1 2 230.333 0.655 20 30 BCEDLO C[N@@H+](CCS(C)(=O)=O)[C@@H]1CC[C@H](C#N)C1 ZINC000788017430 583846367 /nfs/dbraw/zinc/84/63/67/583846367.db2.gz PHBLKTAMRFRWFE-VHSXEESVSA-N 1 2 230.333 0.655 20 30 BCEDLO CON=CC(=O)NCc1[nH]c(C)c(C)[nH+]1 ZINC000896910943 583853026 /nfs/dbraw/zinc/85/30/26/583853026.db2.gz VAZSLXMDXNQVOS-UHFFFAOYSA-N 1 2 210.237 0.275 20 30 BCEDLO Cc1[nH]c(CNC(=O)[C@H](C)C#N)[nH+]c1C ZINC000896920948 583856369 /nfs/dbraw/zinc/85/63/69/583856369.db2.gz WXVJUGMIXRERJM-ZCFIWIBFSA-N 1 2 206.249 0.802 20 30 BCEDLO C#CC1(O)CN(c2cc[nH+]c(C3CC3)n2)C1 ZINC000897341239 583925675 /nfs/dbraw/zinc/92/56/75/583925675.db2.gz BJNUCBXAUJVKQK-UHFFFAOYSA-N 1 2 215.256 0.538 20 30 BCEDLO COc1ncnc(N)c1C=[NH+]N1CCC1 ZINC000872397350 583949971 /nfs/dbraw/zinc/94/99/71/583949971.db2.gz XOKZOROUBGCVBS-UHFFFAOYSA-N 1 2 207.237 0.107 20 30 BCEDLO C#C[C@@H](CC)NC(=O)NC[C@H]1COCC[N@@H+]1C ZINC000858394807 588951054 /nfs/dbraw/zinc/95/10/54/588951054.db2.gz ATFXAXNCBKLPPJ-QWRGUYRKSA-N 1 2 239.319 0.028 20 30 BCEDLO C#C[C@@H](CC)NC(=O)NC[C@H]1COCC[N@H+]1C ZINC000858394807 588951056 /nfs/dbraw/zinc/95/10/56/588951056.db2.gz ATFXAXNCBKLPPJ-QWRGUYRKSA-N 1 2 239.319 0.028 20 30 BCEDLO N#C[C@H]1CN(c2cc[nH+]c(CO)c2)CCO1 ZINC000858399274 588951230 /nfs/dbraw/zinc/95/12/30/588951230.db2.gz ZGKUROOKGITRQB-NSHDSACASA-N 1 2 219.244 0.303 20 30 BCEDLO C#CC1(O)C[NH+](C[C@H](OC)[C@H](C)CC)C1 ZINC000898145392 584086828 /nfs/dbraw/zinc/08/68/28/584086828.db2.gz ZNTFADWQVQWFGG-MNOVXSKESA-N 1 2 211.305 0.727 20 30 BCEDLO C#CCSCC(=O)N[C@@H]1CCn2c[nH+]cc2C1 ZINC000898098783 584085364 /nfs/dbraw/zinc/08/53/64/584085364.db2.gz CXRVDBOGBLMCTD-SNVBAGLBSA-N 1 2 249.339 0.681 20 30 BCEDLO C#CC1(O)C[NH+](C[C@@H](OC)C2CCOCC2)C1 ZINC000898144535 584086443 /nfs/dbraw/zinc/08/64/43/584086443.db2.gz KKFCCQPPETYRCW-GFCCVEGCSA-N 1 2 239.315 0.108 20 30 BCEDLO C#CC1(O)C[NH+](C[C@H]2C[C@@]2(C)Br)C1 ZINC000898145006 584086490 /nfs/dbraw/zinc/08/64/90/584086490.db2.gz SPBREMHPLYOGHY-RKDXNWHRSA-N 1 2 244.132 0.840 20 30 BCEDLO C#CC1(O)C[NH+](CC2(OC)CCCC2)C1 ZINC000898144737 584086559 /nfs/dbraw/zinc/08/65/59/584086559.db2.gz MIBRFKHQNGCKHH-UHFFFAOYSA-N 1 2 209.289 0.626 20 30 BCEDLO N#CCCNC(=O)CCCn1cc[nH+]c1 ZINC000787619348 584120489 /nfs/dbraw/zinc/12/04/89/584120489.db2.gz UFEMWYSHUDBFGB-UHFFFAOYSA-N 1 2 206.249 0.693 20 30 BCEDLO C=C1CN(C(=O)[C@@H]2C[C@H]2c2c[nH+]cn2C)C1 ZINC000898703023 584151729 /nfs/dbraw/zinc/15/17/29/584151729.db2.gz IIHLKPUANNLPJR-NXEZZACHSA-N 1 2 217.272 0.922 20 30 BCEDLO C=C1CN(C(=O)[C@@H]2CCc3[nH+]ccn3C2)C1 ZINC000898695459 584154542 /nfs/dbraw/zinc/15/45/42/584154542.db2.gz BDUWDVVQGCTIAW-SNVBAGLBSA-N 1 2 217.272 0.844 20 30 BCEDLO C=CCC[C@H]1NC(=O)N(Cc2cn(C)c[nH+]2)C1=O ZINC000900158159 584280688 /nfs/dbraw/zinc/28/06/88/584280688.db2.gz QBNSDGSSLWVWIW-SNVBAGLBSA-N 1 2 248.286 0.807 20 30 BCEDLO COCCN(CCC#N)C(=O)Cc1c[nH+]c[nH]1 ZINC000900561943 584325061 /nfs/dbraw/zinc/32/50/61/584325061.db2.gz SRUWUSZQCARMDP-UHFFFAOYSA-N 1 2 236.275 0.341 20 30 BCEDLO N#CC1(NC(=O)Cc2c[nH]c[nH+]2)CCCC1 ZINC000900583262 584328197 /nfs/dbraw/zinc/32/81/97/584328197.db2.gz BJIIZWMTGPBNHH-UHFFFAOYSA-N 1 2 218.260 0.905 20 30 BCEDLO N#CC1(NC(=O)Cc2c[nH+]c[nH]2)CCCC1 ZINC000900583262 584328200 /nfs/dbraw/zinc/32/82/00/584328200.db2.gz BJIIZWMTGPBNHH-UHFFFAOYSA-N 1 2 218.260 0.905 20 30 BCEDLO C#Cc1cccnc1NC[C@@H]1COCC[N@H+]1C ZINC000858770611 588976259 /nfs/dbraw/zinc/97/62/59/588976259.db2.gz NMRQMOAXNUHZMO-GFCCVEGCSA-N 1 2 231.299 0.805 20 30 BCEDLO C#Cc1cccnc1NC[C@@H]1COCC[N@@H+]1C ZINC000858770611 588976260 /nfs/dbraw/zinc/97/62/60/588976260.db2.gz NMRQMOAXNUHZMO-GFCCVEGCSA-N 1 2 231.299 0.805 20 30 BCEDLO C#CCSCCNC(=O)CNc1cccc[nH+]1 ZINC000900795367 584352589 /nfs/dbraw/zinc/35/25/89/584352589.db2.gz NOJVTCAVNNJOME-UHFFFAOYSA-N 1 2 249.339 0.976 20 30 BCEDLO C#CCC(CC#C)C(=O)NCc1cn(C)c[nH+]1 ZINC000900829358 584354733 /nfs/dbraw/zinc/35/47/33/584354733.db2.gz PGHBGNYKLVEFLR-UHFFFAOYSA-N 1 2 229.283 0.699 20 30 BCEDLO C#CC[C@@H](COC)Nc1nc[nH+]c(N)c1OC ZINC000858862175 588978840 /nfs/dbraw/zinc/97/88/40/588978840.db2.gz XUVRKHPUCOWTAN-QMMMGPOBSA-N 1 2 236.275 0.518 20 30 BCEDLO C#CC[C@@H](COC)Nc1[nH+]cnc(N)c1OC ZINC000858862175 588978842 /nfs/dbraw/zinc/97/88/42/588978842.db2.gz XUVRKHPUCOWTAN-QMMMGPOBSA-N 1 2 236.275 0.518 20 30 BCEDLO CC[C@@H](O)CN[NH+]=C(C)c1c[nH]c(N)n1 ZINC000901238328 584405865 /nfs/dbraw/zinc/40/58/65/584405865.db2.gz BKZOAYWJTDVKAF-SSDOTTSWSA-N 1 2 211.269 0.076 20 30 BCEDLO C=CC[C@@H]([NH2+]CCO[C@@H]1CCOC1)C(=O)OC ZINC000901615863 584470054 /nfs/dbraw/zinc/47/00/54/584470054.db2.gz JLZHLASMPDWXLJ-GHMZBOCLSA-N 1 2 243.303 0.499 20 30 BCEDLO C=C[C@@H](NCc1cn(C)c[nH+]1)C(=O)OC ZINC000901682463 584480185 /nfs/dbraw/zinc/48/01/85/584480185.db2.gz DDAOMVNUBYQMQO-SECBINFHSA-N 1 2 209.249 0.237 20 30 BCEDLO C=CC[N@@H+](C)CN1C[C@@]2(CCCOC2)C1=O ZINC000902228611 584541685 /nfs/dbraw/zinc/54/16/85/584541685.db2.gz KOAWQYRTWLYZSG-GFCCVEGCSA-N 1 2 224.304 0.701 20 30 BCEDLO C=CC[N@H+](C)CN1C[C@@]2(CCCOC2)C1=O ZINC000902228611 584541686 /nfs/dbraw/zinc/54/16/86/584541686.db2.gz KOAWQYRTWLYZSG-GFCCVEGCSA-N 1 2 224.304 0.701 20 30 BCEDLO C#CCCOC(=O)N[C@H](C)[C@@H]1C[N@H+](C)CCO1 ZINC000859073316 588997210 /nfs/dbraw/zinc/99/72/10/588997210.db2.gz VVSNRXTUXIEXHT-MNOVXSKESA-N 1 2 240.303 0.455 20 30 BCEDLO C#CCCOC(=O)N[C@H](C)[C@@H]1C[N@@H+](C)CCO1 ZINC000859073316 588997211 /nfs/dbraw/zinc/99/72/11/588997211.db2.gz VVSNRXTUXIEXHT-MNOVXSKESA-N 1 2 240.303 0.455 20 30 BCEDLO N#CCCNC(=O)C[N@H+]1CCC[C@@H](F)C1 ZINC000903001699 584716572 /nfs/dbraw/zinc/71/65/72/584716572.db2.gz PSPFIAQUUXLIHA-SECBINFHSA-N 1 2 213.256 0.450 20 30 BCEDLO N#CCCNC(=O)C[N@@H+]1CCC[C@@H](F)C1 ZINC000903001699 584716574 /nfs/dbraw/zinc/71/65/74/584716574.db2.gz PSPFIAQUUXLIHA-SECBINFHSA-N 1 2 213.256 0.450 20 30 BCEDLO N#CCC[N@@H+]1CC[C@@H](Nc2ncccn2)C1 ZINC000903031581 584718576 /nfs/dbraw/zinc/71/85/76/584718576.db2.gz SAPDLWDNMSTAPT-SNVBAGLBSA-N 1 2 217.276 0.876 20 30 BCEDLO N#CCC[N@H+]1CC[C@@H](Nc2ncccn2)C1 ZINC000903031581 584718577 /nfs/dbraw/zinc/71/85/77/584718577.db2.gz SAPDLWDNMSTAPT-SNVBAGLBSA-N 1 2 217.276 0.876 20 30 BCEDLO CCCCN(O)C(=O)[C@@H]1C[N@H+](C)CCO1 ZINC000904210709 584848202 /nfs/dbraw/zinc/84/82/02/584848202.db2.gz YGMAQEMVQLNUGZ-VIFPVBQESA-N 1 2 216.281 0.335 20 30 BCEDLO CCCCN(O)C(=O)[C@@H]1C[N@@H+](C)CCO1 ZINC000904210709 584848203 /nfs/dbraw/zinc/84/82/03/584848203.db2.gz YGMAQEMVQLNUGZ-VIFPVBQESA-N 1 2 216.281 0.335 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NCc1cc(C)no1 ZINC000730281274 584899146 /nfs/dbraw/zinc/89/91/46/584899146.db2.gz SLXMEMLHAOUOAB-LBPRGKRZSA-N 1 2 247.298 0.697 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NCc1cc(C)no1 ZINC000730281274 584899147 /nfs/dbraw/zinc/89/91/47/584899147.db2.gz SLXMEMLHAOUOAB-LBPRGKRZSA-N 1 2 247.298 0.697 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@H](O)C(C)(C)C)CC1 ZINC000765043908 584933676 /nfs/dbraw/zinc/93/36/76/584933676.db2.gz SBKRXVALSPNCDB-NSHDSACASA-N 1 2 238.331 0.171 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NCC(=C)Cl ZINC000736239259 584993671 /nfs/dbraw/zinc/99/36/71/584993671.db2.gz SUPHUZSKIOEZIZ-JTQLQIEISA-N 1 2 226.707 0.953 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NCC(=C)Cl ZINC000736239259 584993672 /nfs/dbraw/zinc/99/36/72/584993672.db2.gz SUPHUZSKIOEZIZ-JTQLQIEISA-N 1 2 226.707 0.953 20 30 BCEDLO C=CCONC(=O)NCC[N@H+]1CCOC[C@@H]1C ZINC000838708116 585065880 /nfs/dbraw/zinc/06/58/80/585065880.db2.gz XTQOELLTVUHUOB-JTQLQIEISA-N 1 2 243.307 0.124 20 30 BCEDLO C=CCONC(=O)NCC[N@@H+]1CCOC[C@@H]1C ZINC000838708116 585065881 /nfs/dbraw/zinc/06/58/81/585065881.db2.gz XTQOELLTVUHUOB-JTQLQIEISA-N 1 2 243.307 0.124 20 30 BCEDLO C#C[C@H]([NH2+]Cc1cnn(CC)n1)[C@@H]1CCCO1 ZINC000839014355 585087124 /nfs/dbraw/zinc/08/71/24/585087124.db2.gz BOLGISSMLGIBSD-RYUDHWBXSA-N 1 2 234.303 0.568 20 30 BCEDLO C#CCC[NH2+][C@@](CC)(COC)C(=O)OC ZINC000839113137 585091833 /nfs/dbraw/zinc/09/18/33/585091833.db2.gz ZEQQROXBACLNKO-NSHDSACASA-N 1 2 213.277 0.568 20 30 BCEDLO C#CC[C@@H]([NH2+][C@@H](CC)COC)C(=O)OC ZINC000839168622 585095833 /nfs/dbraw/zinc/09/58/33/585095833.db2.gz MIKKGLHEYAELKM-VHSXEESVSA-N 1 2 213.277 0.566 20 30 BCEDLO C#CC[C@H]([NH2+][C@@H](C)[C@@H]1CCCOC1)C(=O)OC ZINC000839169325 585095922 /nfs/dbraw/zinc/09/59/22/585095922.db2.gz RLVWMNBOGWXMTJ-TUAOUCFPSA-N 1 2 239.315 0.956 20 30 BCEDLO C#CC[C@H]([NH2+][C@H](C)C1CCOCC1)C(=O)OC ZINC000839170361 585096546 /nfs/dbraw/zinc/09/65/46/585096546.db2.gz YYVTZZFCZBAMSM-PWSUYJOCSA-N 1 2 239.315 0.956 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CCC(=O)N1CCCC1 ZINC000839198886 585099161 /nfs/dbraw/zinc/09/91/61/585099161.db2.gz WOJGBTMDOVDJTK-GFCCVEGCSA-N 1 2 236.315 0.333 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CCC(=O)N1CCCC1 ZINC000839198886 585099162 /nfs/dbraw/zinc/09/91/62/585099162.db2.gz WOJGBTMDOVDJTK-GFCCVEGCSA-N 1 2 236.315 0.333 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CCC(=O)C1CC1 ZINC000839199131 585099292 /nfs/dbraw/zinc/09/92/92/585099292.db2.gz BLHPFRKWZFVAPU-LLVKDONJSA-N 1 2 207.273 0.690 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CCC(=O)C1CC1 ZINC000839199131 585099293 /nfs/dbraw/zinc/09/92/93/585099293.db2.gz BLHPFRKWZFVAPU-LLVKDONJSA-N 1 2 207.273 0.690 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N[C@H]1CCSC1 ZINC000742779165 585131163 /nfs/dbraw/zinc/13/11/63/585131163.db2.gz YRFVKKKWXADFOE-QWRGUYRKSA-N 1 2 238.356 0.706 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N[C@H]1CCSC1 ZINC000742779165 585131164 /nfs/dbraw/zinc/13/11/64/585131164.db2.gz YRFVKKKWXADFOE-QWRGUYRKSA-N 1 2 238.356 0.706 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@@H](CC)OCC)CC1 ZINC000744419162 585150388 /nfs/dbraw/zinc/15/03/88/585150388.db2.gz OEFWEFPQFFWXNL-GFCCVEGCSA-N 1 2 238.331 0.579 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NCc1ccon1 ZINC000747432736 585178973 /nfs/dbraw/zinc/17/89/73/585178973.db2.gz OGSDQSWNCZFIKK-NSHDSACASA-N 1 2 233.271 0.388 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NCc1ccon1 ZINC000747432736 585178974 /nfs/dbraw/zinc/17/89/74/585178974.db2.gz OGSDQSWNCZFIKK-NSHDSACASA-N 1 2 233.271 0.388 20 30 BCEDLO COc1cc(C)nc(N=NCc2[nH]cc[nH+]2)n1 ZINC000747635462 585181767 /nfs/dbraw/zinc/18/17/67/585181767.db2.gz WQARVZARWNHDNZ-UHFFFAOYSA-N 1 2 232.247 0.963 20 30 BCEDLO NC(=[NH2+])NN=Cc1ccc([N+](=O)[O-])c(O)c1 ZINC000748133514 585188011 /nfs/dbraw/zinc/18/80/11/585188011.db2.gz GXSWKSPIBDMEBB-UHFFFAOYSA-N 1 2 223.192 0.117 20 30 BCEDLO CC[N@H+](CC(=O)NCCC#N)Cc1cnn(C)c1 ZINC000750533151 585216984 /nfs/dbraw/zinc/21/69/84/585216984.db2.gz VSQTZMANPKUJNN-UHFFFAOYSA-N 1 2 249.318 0.272 20 30 BCEDLO CC[N@@H+](CC(=O)NCCC#N)Cc1cnn(C)c1 ZINC000750533151 585216985 /nfs/dbraw/zinc/21/69/85/585216985.db2.gz VSQTZMANPKUJNN-UHFFFAOYSA-N 1 2 249.318 0.272 20 30 BCEDLO C#CCNC(=O)C[N@H+]1CC(C)(C)OC[C@@H]1C ZINC000753837703 585270678 /nfs/dbraw/zinc/27/06/78/585270678.db2.gz NMKCJNYJGSEMKP-JTQLQIEISA-N 1 2 224.304 0.235 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1CC(C)(C)OC[C@@H]1C ZINC000753837703 585270679 /nfs/dbraw/zinc/27/06/79/585270679.db2.gz NMKCJNYJGSEMKP-JTQLQIEISA-N 1 2 224.304 0.235 20 30 BCEDLO C#CC(=O)N1CCC[C@H](c2[nH]cc[nH+]2)C1 ZINC000753999243 585274659 /nfs/dbraw/zinc/27/46/59/585274659.db2.gz HOJXARDNDQKFRY-VIFPVBQESA-N 1 2 203.245 0.749 20 30 BCEDLO C#CC(=O)N1CC[C@H](C)[C@H](n2cc[nH+]c2)C1 ZINC000754077110 585277595 /nfs/dbraw/zinc/27/75/95/585277595.db2.gz WAMAHRVXOJYICC-WDEREUQCSA-N 1 2 217.272 0.926 20 30 BCEDLO C=CCOCC(=O)OCc1c[nH+]cn1C ZINC000754686715 585289373 /nfs/dbraw/zinc/28/93/73/585289373.db2.gz KDPMDLBOBZQHGO-UHFFFAOYSA-N 1 2 210.233 0.666 20 30 BCEDLO Cc1[nH+]c[nH]c1CN=Nc1cccnn1 ZINC000755732015 585305081 /nfs/dbraw/zinc/30/50/81/585305081.db2.gz CPQODAVZRVOZBK-UHFFFAOYSA-N 1 2 202.221 0.954 20 30 BCEDLO C#CCOCCC(=O)NCc1[nH+]ccn1C ZINC000755860228 585308692 /nfs/dbraw/zinc/30/86/92/585308692.db2.gz MYJCSIZMJIQOKI-UHFFFAOYSA-N 1 2 221.260 0.076 20 30 BCEDLO C#CCOCCC(=O)OCc1c[nH+]cn1C ZINC000756566594 585321374 /nfs/dbraw/zinc/32/13/74/585321374.db2.gz MIDVVJIGOLVBLY-UHFFFAOYSA-N 1 2 222.244 0.503 20 30 BCEDLO C#C[C@H]([NH2+][C@@H](C)c1nnc(C)[nH]1)[C@@H]1CCCO1 ZINC000839564295 585330212 /nfs/dbraw/zinc/33/02/12/585330212.db2.gz PTKHYKFMIBBRGV-LSJOCFKGSA-N 1 2 234.303 0.945 20 30 BCEDLO C#CC(C)(C)[N@@H+](C)CCS(=O)(=O)CC ZINC000839580886 585331047 /nfs/dbraw/zinc/33/10/47/585331047.db2.gz LSKZEOYUEQOXPD-UHFFFAOYSA-N 1 2 217.334 0.765 20 30 BCEDLO C#CC(C)(C)[N@H+](C)CCS(=O)(=O)CC ZINC000839580886 585331048 /nfs/dbraw/zinc/33/10/48/585331048.db2.gz LSKZEOYUEQOXPD-UHFFFAOYSA-N 1 2 217.334 0.765 20 30 BCEDLO CC(=NNC(N)=[NH2+])c1cc([N+](=O)[O-])ccc1O ZINC000758097724 585348875 /nfs/dbraw/zinc/34/88/75/585348875.db2.gz HNIVEVIFWLDZOM-UHFFFAOYSA-N 1 2 237.219 0.507 20 30 BCEDLO C#CCNC(=S)NCCCNc1cccc[nH+]1 ZINC000758208684 585351568 /nfs/dbraw/zinc/35/15/68/585351568.db2.gz INCZLWUHWAENAW-UHFFFAOYSA-N 1 2 248.355 0.981 20 30 BCEDLO C#CCNC(=S)NNc1cc(C)[nH+]c(C)n1 ZINC000758239848 585352038 /nfs/dbraw/zinc/35/20/38/585352038.db2.gz UWFDLBXGMWUXFC-UHFFFAOYSA-N 1 2 235.316 0.518 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N[C@@H](C#N)CC ZINC000758950106 585362969 /nfs/dbraw/zinc/36/29/69/585362969.db2.gz ZTXKBXJAHOPUNZ-MNOVXSKESA-N 1 2 219.288 0.502 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N[C@@H](C#N)CC ZINC000758950106 585362970 /nfs/dbraw/zinc/36/29/70/585362970.db2.gz ZTXKBXJAHOPUNZ-MNOVXSKESA-N 1 2 219.288 0.502 20 30 BCEDLO C#CCCCC(=O)OCC[NH+]1CCOCC1 ZINC000759182367 585364848 /nfs/dbraw/zinc/36/48/48/585364848.db2.gz IWVOTJSRVQACAU-UHFFFAOYSA-N 1 2 225.288 0.665 20 30 BCEDLO C#CCOCC[N@@H+](C)Cc1nc(C)no1 ZINC000761113771 585410232 /nfs/dbraw/zinc/41/02/32/585410232.db2.gz JPUZIHJJYIKQAU-UHFFFAOYSA-N 1 2 209.249 0.460 20 30 BCEDLO C#CCOCC[N@H+](C)Cc1nc(C)no1 ZINC000761113771 585410233 /nfs/dbraw/zinc/41/02/33/585410233.db2.gz JPUZIHJJYIKQAU-UHFFFAOYSA-N 1 2 209.249 0.460 20 30 BCEDLO CC(C)S(=O)(=O)NN=C1C[C@@H](C)[N@H+](C)C1 ZINC000761812418 585419126 /nfs/dbraw/zinc/41/91/26/585419126.db2.gz PMFKRWSCVUPUDW-MRVPVSSYSA-N 1 2 233.337 0.394 20 30 BCEDLO CC(C)S(=O)(=O)NN=C1C[C@@H](C)[N@@H+](C)C1 ZINC000761812418 585419127 /nfs/dbraw/zinc/41/91/27/585419127.db2.gz PMFKRWSCVUPUDW-MRVPVSSYSA-N 1 2 233.337 0.394 20 30 BCEDLO CC[N@@H+](CC#CCOC)CCS(C)(=O)=O ZINC000762925892 585439735 /nfs/dbraw/zinc/43/97/35/585439735.db2.gz IMJVKXHQOOHNKZ-UHFFFAOYSA-N 1 2 233.333 0.003 20 30 BCEDLO CC[N@H+](CC#CCOC)CCS(C)(=O)=O ZINC000762925892 585439736 /nfs/dbraw/zinc/43/97/36/585439736.db2.gz IMJVKXHQOOHNKZ-UHFFFAOYSA-N 1 2 233.333 0.003 20 30 BCEDLO C[N@H+](CCC#N)C[C@H]1CC2(CC2)C(=O)O1 ZINC000763697299 585452856 /nfs/dbraw/zinc/45/28/56/585452856.db2.gz FYTQSOLAXWVPEB-SECBINFHSA-N 1 2 208.261 0.928 20 30 BCEDLO C[N@@H+](CCC#N)C[C@H]1CC2(CC2)C(=O)O1 ZINC000763697299 585452857 /nfs/dbraw/zinc/45/28/57/585452857.db2.gz FYTQSOLAXWVPEB-SECBINFHSA-N 1 2 208.261 0.928 20 30 BCEDLO CC#CC(=O)NCc1ccc[nH+]c1N(C)C ZINC000764269645 585463049 /nfs/dbraw/zinc/46/30/49/585463049.db2.gz MLZKEQLHZUVAHI-UHFFFAOYSA-N 1 2 217.272 0.787 20 30 BCEDLO C=C(C[NH+](C)C)C(=O)N=c1sccn1C ZINC000764471515 585465948 /nfs/dbraw/zinc/46/59/48/585465948.db2.gz GNXMDDLXDXKODJ-UHFFFAOYSA-N 1 2 225.317 0.632 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)Cn1cc(C(=O)OCC)cn1 ZINC000766666354 585504946 /nfs/dbraw/zinc/50/49/46/585504946.db2.gz QLOMBOVUYDCNQP-SNVBAGLBSA-N 1 2 235.287 0.971 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)Cn1cc(C(=O)OCC)cn1 ZINC000766666354 585504947 /nfs/dbraw/zinc/50/49/47/585504947.db2.gz QLOMBOVUYDCNQP-SNVBAGLBSA-N 1 2 235.287 0.971 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)C=C(C)C)CC1 ZINC000300743869 585516647 /nfs/dbraw/zinc/51/66/47/585516647.db2.gz HXHYSWYPUMZHFD-UHFFFAOYSA-N 1 2 206.289 0.730 20 30 BCEDLO C=CCNC(=S)N[C@H](C)[C@H]1C[N@H+](C)CCO1 ZINC000769791000 585563615 /nfs/dbraw/zinc/56/36/15/585563615.db2.gz DXVQXJIFYGLWMU-NXEZZACHSA-N 1 2 243.376 0.356 20 30 BCEDLO C=CCNC(=S)N[C@H](C)[C@H]1C[N@@H+](C)CCO1 ZINC000769791000 585563616 /nfs/dbraw/zinc/56/36/16/585563616.db2.gz DXVQXJIFYGLWMU-NXEZZACHSA-N 1 2 243.376 0.356 20 30 BCEDLO C#C[C@H](C)[N@H+](C)CC(=O)Nc1ccon1 ZINC000769976170 585568278 /nfs/dbraw/zinc/56/82/78/585568278.db2.gz UQFQSAQAYZYYBV-QMMMGPOBSA-N 1 2 207.233 0.567 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)CC(=O)Nc1ccon1 ZINC000769976170 585568279 /nfs/dbraw/zinc/56/82/79/585568279.db2.gz UQFQSAQAYZYYBV-QMMMGPOBSA-N 1 2 207.233 0.567 20 30 BCEDLO C[C@@H](CO)NN=Cc1cccc2[nH+]ccn21 ZINC000771099523 585590433 /nfs/dbraw/zinc/59/04/33/585590433.db2.gz QEIKFWCOMNXUHV-VIFPVBQESA-N 1 2 218.260 0.639 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@H](OC)C(C)C)CC1 ZINC000771134377 585591228 /nfs/dbraw/zinc/59/12/28/585591228.db2.gz CADQIGBTMSKRAJ-GFCCVEGCSA-N 1 2 238.331 0.435 20 30 BCEDLO Cn1nnnc1CC/[NH+]=C/c1ccccc1O ZINC000771520324 585595572 /nfs/dbraw/zinc/59/55/72/585595572.db2.gz MIRVYQMKHFAGGO-XYOKQWHBSA-N 1 2 231.259 0.577 20 30 BCEDLO C#CCCCOC(=O)[C@@H]1C[N@H+](CC)CCO1 ZINC000805472031 585624511 /nfs/dbraw/zinc/62/45/11/585624511.db2.gz AAAULMLPRKUKEB-NSHDSACASA-N 1 2 225.288 0.664 20 30 BCEDLO C#CCCCOC(=O)[C@@H]1C[N@@H+](CC)CCO1 ZINC000805472031 585624512 /nfs/dbraw/zinc/62/45/12/585624512.db2.gz AAAULMLPRKUKEB-NSHDSACASA-N 1 2 225.288 0.664 20 30 BCEDLO CON=CC(=O)NCc1ccn2cc[nH+]c2c1 ZINC000774062591 585649501 /nfs/dbraw/zinc/64/95/01/585649501.db2.gz BIBWKUVDERUNAK-UHFFFAOYSA-N 1 2 232.243 0.583 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N(C)c1ccn(C)n1 ZINC000774181549 585652913 /nfs/dbraw/zinc/65/29/13/585652913.db2.gz DOEWENJDXJLKLK-NSHDSACASA-N 1 2 246.314 0.481 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N(C)c1ccn(C)n1 ZINC000774181549 585652914 /nfs/dbraw/zinc/65/29/14/585652914.db2.gz DOEWENJDXJLKLK-NSHDSACASA-N 1 2 246.314 0.481 20 30 BCEDLO C#C[C@@H](C)NC(=O)[C@H]1CCn2cc[nH+]c2C1 ZINC000775384481 585676956 /nfs/dbraw/zinc/67/69/56/585676956.db2.gz YCNJZECZWMZOMP-ZJUUUORDSA-N 1 2 217.272 0.583 20 30 BCEDLO C=C(C)CCN1CC[NH+](CC[S@@](C)=O)CC1 ZINC000775633456 585682027 /nfs/dbraw/zinc/68/20/27/585682027.db2.gz TTWAMVRCFCPHDE-MRXNPFEDSA-N 1 2 244.404 0.949 20 30 BCEDLO C#C[C@H]([NH2+]Cc1nccc(N)n1)[C@H]1CCCO1 ZINC000775805561 585685710 /nfs/dbraw/zinc/68/57/10/585685710.db2.gz GEEMGCDVRNWPBZ-VHSXEESVSA-N 1 2 232.287 0.329 20 30 BCEDLO COc1ccc(C[NH+]2CCN(CC#N)CC2)nc1 ZINC000775981701 585688867 /nfs/dbraw/zinc/68/88/67/585688867.db2.gz JSPGHDODXFDTHK-UHFFFAOYSA-N 1 2 246.314 0.731 20 30 BCEDLO Cc1[nH]c[nH+]c1C=NN[C@H]1CCCOC1 ZINC000780259878 585775719 /nfs/dbraw/zinc/77/57/19/585775719.db2.gz GAFACXCDKLDQGN-VIFPVBQESA-N 1 2 208.265 0.821 20 30 BCEDLO C#CCNC(=O)C[N@H+](Cc1cccnc1)C1CC1 ZINC000780744542 585784114 /nfs/dbraw/zinc/78/41/14/585784114.db2.gz XWBRYTSWSHMEOF-UHFFFAOYSA-N 1 2 243.310 0.795 20 30 BCEDLO C#CCNC(=O)C[N@@H+](Cc1cccnc1)C1CC1 ZINC000780744542 585784115 /nfs/dbraw/zinc/78/41/15/585784115.db2.gz XWBRYTSWSHMEOF-UHFFFAOYSA-N 1 2 243.310 0.795 20 30 BCEDLO Cc1ccc(N[NH+]=Cc2cnc(N)nc2)nn1 ZINC000781593781 585799888 /nfs/dbraw/zinc/79/98/88/585799888.db2.gz ZGUHTOFKECLNMW-UHFFFAOYSA-N 1 2 229.247 0.603 20 30 BCEDLO COc1cccc(N[NH+]=Cc2cnc(N)nc2)n1 ZINC000781594592 585800019 /nfs/dbraw/zinc/80/00/19/585800019.db2.gz BMRWOIITRKPCRD-UHFFFAOYSA-N 1 2 244.258 0.908 20 30 BCEDLO C#CCN(CC)C(=O)[C@@H]1CCc2[nH+]ccn2C1 ZINC000786818533 585897622 /nfs/dbraw/zinc/89/76/22/585897622.db2.gz IGTRRAXWACXXFH-LLVKDONJSA-N 1 2 231.299 0.927 20 30 BCEDLO N#Cc1cc(C(=O)OCCn2cc[nH+]c2)c[nH]1 ZINC000786909242 585898616 /nfs/dbraw/zinc/89/86/16/585898616.db2.gz CPGGEQDEDTZKLP-UHFFFAOYSA-N 1 2 230.227 0.940 20 30 BCEDLO C[C@@H](Cn1cc[nH+]c1)NC(=O)NCCC#N ZINC000787371810 585908208 /nfs/dbraw/zinc/90/82/08/585908208.db2.gz USHAIEMYARJXAM-VIFPVBQESA-N 1 2 221.264 0.484 20 30 BCEDLO C#CCn1ccc(C[N@H+](CC)CC#CCOC)n1 ZINC000789328975 585939756 /nfs/dbraw/zinc/93/97/56/585939756.db2.gz GVPCZNUSPKMFCD-UHFFFAOYSA-N 1 2 245.326 0.988 20 30 BCEDLO C#CCn1ccc(C[N@@H+](CC)CC#CCOC)n1 ZINC000789328975 585939757 /nfs/dbraw/zinc/93/97/57/585939757.db2.gz GVPCZNUSPKMFCD-UHFFFAOYSA-N 1 2 245.326 0.988 20 30 BCEDLO C#C[C@@H](C)NC(=O)Nc1cc[nH+]cc1C ZINC000789842865 585951537 /nfs/dbraw/zinc/95/15/37/585951537.db2.gz APHCRDBERNQHSR-SECBINFHSA-N 1 2 203.245 0.955 20 30 BCEDLO Cn1cc[nH+]c1CN=Nc1nc2ccccn2n1 ZINC000790196355 585961270 /nfs/dbraw/zinc/96/12/70/585961270.db2.gz DGCQDSUDHFAQIO-UHFFFAOYSA-N 1 2 241.258 0.909 20 30 BCEDLO Cn1cc[nH+]c1NN=Cc1cnn2cccnc12 ZINC000790300281 585962679 /nfs/dbraw/zinc/96/26/79/585962679.db2.gz QPJLCEAAPXCXNT-UHFFFAOYSA-N 1 2 241.258 0.909 20 30 BCEDLO C#CCN(C)C(=O)CCCn1cc[nH+]c1 ZINC000790962932 585971220 /nfs/dbraw/zinc/97/12/20/585971220.db2.gz YVHZGHHLVNNSQU-UHFFFAOYSA-N 1 2 205.261 0.755 20 30 BCEDLO C=C(CO)C(=O)N1CCC(n2cc[nH+]c2)CC1 ZINC000791338799 585977992 /nfs/dbraw/zinc/97/79/92/585977992.db2.gz ASLXTZAEMZRQSW-UHFFFAOYSA-N 1 2 235.287 0.595 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)CCC(F)F)CC1 ZINC000793494489 586021198 /nfs/dbraw/zinc/02/11/98/586021198.db2.gz YCAUYALONNSDDI-UHFFFAOYSA-N 1 2 230.258 0.809 20 30 BCEDLO C#C[C@H](NC(=O)CCc1c[nH+]c[nH]1)[C@@H]1CCCO1 ZINC000793855888 586027971 /nfs/dbraw/zinc/02/79/71/586027971.db2.gz MJFOJYSNTDKVOE-RYUDHWBXSA-N 1 2 247.298 0.639 20 30 BCEDLO C#C[C@H](NC(=O)CCc1c[nH]c[nH+]1)[C@@H]1CCCO1 ZINC000793855888 586027972 /nfs/dbraw/zinc/02/79/72/586027972.db2.gz MJFOJYSNTDKVOE-RYUDHWBXSA-N 1 2 247.298 0.639 20 30 BCEDLO Cn1c[nH+]c(CN=Nc2nc3ccccn3n2)c1 ZINC000794535812 586042577 /nfs/dbraw/zinc/04/25/77/586042577.db2.gz POVHBSNXOUDKST-UHFFFAOYSA-N 1 2 241.258 0.909 20 30 BCEDLO C=CC[N@H+](CCC#N)CCN1CCOC1=O ZINC000794734791 586047562 /nfs/dbraw/zinc/04/75/62/586047562.db2.gz OPAHDWBTSQDXJV-UHFFFAOYSA-N 1 2 223.276 0.840 20 30 BCEDLO C=CC[N@@H+](CCC#N)CCN1CCOC1=O ZINC000794734791 586047563 /nfs/dbraw/zinc/04/75/63/586047563.db2.gz OPAHDWBTSQDXJV-UHFFFAOYSA-N 1 2 223.276 0.840 20 30 BCEDLO C[C@@H](C#N)OCC[N@@H+]1CCc2nc[nH]c2C1 ZINC000859306612 589030077 /nfs/dbraw/zinc/03/00/77/589030077.db2.gz ZMSTZUOQKQULCI-VIFPVBQESA-N 1 2 220.276 0.696 20 30 BCEDLO C[C@@H](C#N)OCC[N@H+]1CCc2nc[nH]c2C1 ZINC000859306612 589030079 /nfs/dbraw/zinc/03/00/79/589030079.db2.gz ZMSTZUOQKQULCI-VIFPVBQESA-N 1 2 220.276 0.696 20 30 BCEDLO C[C@@]1(C#N)CCC[N@@H+]([C@@H]2CCC(=O)NC2=O)C1 ZINC000799164219 586160545 /nfs/dbraw/zinc/16/05/45/586160545.db2.gz ZUPFETBMNYGKKC-SKDRFNHKSA-N 1 2 235.287 0.417 20 30 BCEDLO C[C@@]1(C#N)CCC[N@H+]([C@@H]2CCC(=O)NC2=O)C1 ZINC000799164219 586160546 /nfs/dbraw/zinc/16/05/46/586160546.db2.gz ZUPFETBMNYGKKC-SKDRFNHKSA-N 1 2 235.287 0.417 20 30 BCEDLO C=CCN1CC[C@H]([N@H+](C)CCF)C1=O ZINC000799177736 586165395 /nfs/dbraw/zinc/16/53/95/586165395.db2.gz URQWVHGVPJVBLT-VIFPVBQESA-N 1 2 200.257 0.675 20 30 BCEDLO Cn1cc(N[NH2+]C2=CC(=O)N3CCCC[C@H]23)cn1 ZINC000799485935 586179729 /nfs/dbraw/zinc/17/97/29/586179729.db2.gz PXFNECRHUQMGFI-LLVKDONJSA-N 1 2 247.302 0.973 20 30 BCEDLO Cn1cc(N[NH2+]C2=CC(=O)N3CCCC[C@@H]23)cn1 ZINC000799485936 586179758 /nfs/dbraw/zinc/17/97/58/586179758.db2.gz PXFNECRHUQMGFI-NSHDSACASA-N 1 2 247.302 0.973 20 30 BCEDLO CC(=NNC(=S)N(C)C)c1cn(C)c(C)[nH+]1 ZINC000800812553 586231790 /nfs/dbraw/zinc/23/17/90/586231790.db2.gz HIZWTRFNILOUCG-UHFFFAOYSA-N 1 2 239.348 0.889 20 30 BCEDLO CC#CC(=O)N(C)CC[N@@H+]1CCOC(C)(C)C1 ZINC000801285445 586252021 /nfs/dbraw/zinc/25/20/21/586252021.db2.gz RZBKCKYPKKUBMK-UHFFFAOYSA-N 1 2 238.331 0.579 20 30 BCEDLO CC#CC(=O)N(C)CC[N@H+]1CCOC(C)(C)C1 ZINC000801285445 586252024 /nfs/dbraw/zinc/25/20/24/586252024.db2.gz RZBKCKYPKKUBMK-UHFFFAOYSA-N 1 2 238.331 0.579 20 30 BCEDLO CC(C)[C@@H]1C(=O)NCC[N@H+]1CCO[C@@H](C)C#N ZINC000801919270 586276789 /nfs/dbraw/zinc/27/67/89/586276789.db2.gz GWCRHJZUFMFCEV-WDEREUQCSA-N 1 2 239.319 0.371 20 30 BCEDLO CC(C)[C@@H]1C(=O)NCC[N@@H+]1CCO[C@@H](C)C#N ZINC000801919270 586276791 /nfs/dbraw/zinc/27/67/91/586276791.db2.gz GWCRHJZUFMFCEV-WDEREUQCSA-N 1 2 239.319 0.371 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1CC[S@](=O)[C@@H](C)[C@@H]1C ZINC000801922347 586277751 /nfs/dbraw/zinc/27/77/51/586277751.db2.gz IRLJOOXJJQTFMY-INLINHOESA-N 1 2 244.360 0.756 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1CC[S@](=O)[C@@H](C)[C@@H]1C ZINC000801922347 586277753 /nfs/dbraw/zinc/27/77/53/586277753.db2.gz IRLJOOXJJQTFMY-INLINHOESA-N 1 2 244.360 0.756 20 30 BCEDLO CCOC(=O)[C@H](C)[N@H+](C)CCO[C@H](C)C#N ZINC000801932826 586278880 /nfs/dbraw/zinc/27/88/80/586278880.db2.gz YYMSELHNOLELHK-ZJUUUORDSA-N 1 2 228.292 0.798 20 30 BCEDLO CCOC(=O)[C@H](C)[N@@H+](C)CCO[C@H](C)C#N ZINC000801932826 586278882 /nfs/dbraw/zinc/27/88/82/586278882.db2.gz YYMSELHNOLELHK-ZJUUUORDSA-N 1 2 228.292 0.798 20 30 BCEDLO CCC[C@H]1C(=O)NCC[N@H+]1CCO[C@@H](C)C#N ZINC000801936461 586279440 /nfs/dbraw/zinc/27/94/40/586279440.db2.gz UGRYJQJPYXYYGM-QWRGUYRKSA-N 1 2 239.319 0.516 20 30 BCEDLO CCC[C@H]1C(=O)NCC[N@@H+]1CCO[C@@H](C)C#N ZINC000801936461 586279441 /nfs/dbraw/zinc/27/94/41/586279441.db2.gz UGRYJQJPYXYYGM-QWRGUYRKSA-N 1 2 239.319 0.516 20 30 BCEDLO COC(=O)C1([NH2+]CCO[C@@H](C)C#N)CCCC1 ZINC000801936802 586279697 /nfs/dbraw/zinc/27/96/97/586279697.db2.gz XCJRCOPOINNBRD-JTQLQIEISA-N 1 2 240.303 0.990 20 30 BCEDLO COC(=O)C1([NH2+]CCO[C@H](C)C#N)CCCC1 ZINC000801936806 586280018 /nfs/dbraw/zinc/28/00/18/586280018.db2.gz XCJRCOPOINNBRD-SNVBAGLBSA-N 1 2 240.303 0.990 20 30 BCEDLO COC(=O)[C@@H](C)[N@H+](C)CCO[C@H](C)C#N ZINC000801952986 586281504 /nfs/dbraw/zinc/28/15/04/586281504.db2.gz HOMBCNGKPATPDV-RKDXNWHRSA-N 1 2 214.265 0.408 20 30 BCEDLO COC(=O)[C@@H](C)[N@@H+](C)CCO[C@H](C)C#N ZINC000801952986 586281505 /nfs/dbraw/zinc/28/15/05/586281505.db2.gz HOMBCNGKPATPDV-RKDXNWHRSA-N 1 2 214.265 0.408 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1CC[C@@H](C)[S@](=O)CC1 ZINC000801950169 586282274 /nfs/dbraw/zinc/28/22/74/586282274.db2.gz JCUCJPQMFHKBOQ-GLKRBJQHSA-N 1 2 244.360 0.758 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1CC[C@@H](C)[S@](=O)CC1 ZINC000801950169 586282275 /nfs/dbraw/zinc/28/22/75/586282275.db2.gz JCUCJPQMFHKBOQ-GLKRBJQHSA-N 1 2 244.360 0.758 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1CC[C@@H](C)[S@@](=O)CC1 ZINC000801950171 586282303 /nfs/dbraw/zinc/28/23/03/586282303.db2.gz JCUCJPQMFHKBOQ-UVWXRNBGSA-N 1 2 244.360 0.758 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1CC[C@@H](C)[S@@](=O)CC1 ZINC000801950171 586282305 /nfs/dbraw/zinc/28/23/05/586282305.db2.gz JCUCJPQMFHKBOQ-UVWXRNBGSA-N 1 2 244.360 0.758 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1CC[C@H](C)[S@@](=O)CC1 ZINC000801950170 586282685 /nfs/dbraw/zinc/28/26/85/586282685.db2.gz JCUCJPQMFHKBOQ-GDLVEWKHSA-N 1 2 244.360 0.758 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1CC[C@H](C)[S@@](=O)CC1 ZINC000801950170 586282688 /nfs/dbraw/zinc/28/26/88/586282688.db2.gz JCUCJPQMFHKBOQ-GDLVEWKHSA-N 1 2 244.360 0.758 20 30 BCEDLO C[C@@H](C#N)OCC[N@H+]1CC(=O)N(C)[C@@H](C)C1 ZINC000801954222 586283428 /nfs/dbraw/zinc/28/34/28/586283428.db2.gz CDTANLXUNQKUMJ-UWVGGRQHSA-N 1 2 225.292 0.078 20 30 BCEDLO C[C@@H](C#N)OCC[N@@H+]1CC(=O)N(C)[C@@H](C)C1 ZINC000801954222 586283431 /nfs/dbraw/zinc/28/34/31/586283431.db2.gz CDTANLXUNQKUMJ-UWVGGRQHSA-N 1 2 225.292 0.078 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1CCO[C@H](C(F)F)C1 ZINC000801954927 586283586 /nfs/dbraw/zinc/28/35/86/586283586.db2.gz NILWNCXCTCTENZ-BDAKNGLRSA-N 1 2 234.246 0.881 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1CCO[C@H](C(F)F)C1 ZINC000801954927 586283588 /nfs/dbraw/zinc/28/35/88/586283588.db2.gz NILWNCXCTCTENZ-BDAKNGLRSA-N 1 2 234.246 0.881 20 30 BCEDLO C[C@@H](C#N)OCC[N@@H+]1CC(=O)NCC1(C)C ZINC000801955628 586283741 /nfs/dbraw/zinc/28/37/41/586283741.db2.gz UVHPCRJIRICAGN-VIFPVBQESA-N 1 2 225.292 0.125 20 30 BCEDLO C[C@@H](C#N)OCC[N@H+]1CC(=O)NCC1(C)C ZINC000801955628 586283742 /nfs/dbraw/zinc/28/37/42/586283742.db2.gz UVHPCRJIRICAGN-VIFPVBQESA-N 1 2 225.292 0.125 20 30 BCEDLO C#CC[NH+]1CCN(c2ncc(SC)cn2)CC1 ZINC000804340219 586392427 /nfs/dbraw/zinc/39/24/27/586392427.db2.gz VMXRUFVPIKZTHW-UHFFFAOYSA-N 1 2 248.355 0.954 20 30 BCEDLO CC#CC(=O)N1C[C@@H]([NH+]2CCOCC2)C[C@H]1C ZINC000804438989 586396382 /nfs/dbraw/zinc/39/63/82/586396382.db2.gz TWKAJSMJIKCYLC-NEPJUHHUSA-N 1 2 236.315 0.331 20 30 BCEDLO C#CCSCCNC(=O)Cc1c[nH+]cn1C ZINC000806906055 586420412 /nfs/dbraw/zinc/42/04/12/586420412.db2.gz HSRUMICWYWYVJV-UHFFFAOYSA-N 1 2 237.328 0.445 20 30 BCEDLO C=CCN1CCN(C[N@H+]2CC[C@H](F)C2)C1=O ZINC000840102535 586446513 /nfs/dbraw/zinc/44/65/13/586446513.db2.gz NOPZHULUBGPGLX-JTQLQIEISA-N 1 2 227.283 0.911 20 30 BCEDLO C=CCN1CCN(C[N@@H+]2CC[C@H](F)C2)C1=O ZINC000840102535 586446514 /nfs/dbraw/zinc/44/65/14/586446514.db2.gz NOPZHULUBGPGLX-JTQLQIEISA-N 1 2 227.283 0.911 20 30 BCEDLO Cc1cc(=O)[nH]c(N[NH+]=Cc2ccc(N)nc2)n1 ZINC000807939972 586452689 /nfs/dbraw/zinc/45/26/89/586452689.db2.gz GLOZJJZPUYYOQN-UHFFFAOYSA-N 1 2 244.258 0.914 20 30 BCEDLO c1cn2c(cccc2CN=Nc2nc[nH]n2)[nH+]1 ZINC000807996161 586456591 /nfs/dbraw/zinc/45/65/91/586456591.db2.gz MIWQZNRLJPKPHS-UHFFFAOYSA-N 1 2 227.231 0.898 20 30 BCEDLO CON=CC(=O)N[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000809729764 586515417 /nfs/dbraw/zinc/51/54/17/586515417.db2.gz ZBJPEIDCDFQGJN-ZETCQYMHSA-N 1 2 222.248 0.015 20 30 BCEDLO CON=CC(=O)N[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000809729764 586515418 /nfs/dbraw/zinc/51/54/18/586515418.db2.gz ZBJPEIDCDFQGJN-ZETCQYMHSA-N 1 2 222.248 0.015 20 30 BCEDLO CON=CC(=O)N1CCn2cc(C)[nH+]c2C1 ZINC000809756709 586517922 /nfs/dbraw/zinc/51/79/22/586517922.db2.gz ILVGOTYEELWPHT-UHFFFAOYSA-N 1 2 222.248 0.166 20 30 BCEDLO CC[C@H](NC(=O)C=NOC)c1[nH]cc[nH+]1 ZINC000809770160 586519315 /nfs/dbraw/zinc/51/93/15/586519315.db2.gz RIMVUPFVZDOLDA-ZETCQYMHSA-N 1 2 210.237 0.609 20 30 BCEDLO C#CCCc1noc(Cc2c[nH+]cn2C)n1 ZINC000810289795 586538119 /nfs/dbraw/zinc/53/81/19/586538119.db2.gz HVVQYJWBPQCLAB-UHFFFAOYSA-N 1 2 216.244 0.960 20 30 BCEDLO C#Cc1cncc(C(=O)NCc2c[nH+]cn2C)c1 ZINC000811589184 586561636 /nfs/dbraw/zinc/56/16/36/586561636.db2.gz NYILFDIMHXVGFT-UHFFFAOYSA-N 1 2 240.266 0.726 20 30 BCEDLO CN(C)c1[nH+]cc(CN=Nc2ncccn2)n1C ZINC000811637903 586562208 /nfs/dbraw/zinc/56/22/08/586562208.db2.gz BIFJRDBPJNMIOK-UHFFFAOYSA-N 1 2 245.290 0.722 20 30 BCEDLO C#CCNC(=S)NCc1c[nH+]cn1C ZINC000811701357 586565930 /nfs/dbraw/zinc/56/59/30/586565930.db2.gz MMEWGYXGQYMDFA-UHFFFAOYSA-N 1 2 208.290 0.017 20 30 BCEDLO C=CCN1CC(=O)N(Cc2c[nH+]cn2C)C1=O ZINC000811841918 586567587 /nfs/dbraw/zinc/56/75/87/586567587.db2.gz UMMOCQOWXBFGGM-UHFFFAOYSA-N 1 2 234.259 0.370 20 30 BCEDLO C=CCOCCNC(=O)NCc1c[nH+]cn1C ZINC000811902414 586568326 /nfs/dbraw/zinc/56/83/26/586568326.db2.gz RAAUWTAWBJADSX-UHFFFAOYSA-N 1 2 238.291 0.422 20 30 BCEDLO CC[N@H+](Cn1cccc(C#N)c1=O)[C@H]1CCOC1 ZINC000812295507 586572813 /nfs/dbraw/zinc/57/28/13/586572813.db2.gz FBIFFKWXCUDPIZ-LBPRGKRZSA-N 1 2 247.298 0.788 20 30 BCEDLO CC[N@@H+](Cn1cccc(C#N)c1=O)[C@H]1CCOC1 ZINC000812295507 586572814 /nfs/dbraw/zinc/57/28/14/586572814.db2.gz FBIFFKWXCUDPIZ-LBPRGKRZSA-N 1 2 247.298 0.788 20 30 BCEDLO C=C(CO)C(=O)NCc1cn2cc(C)ccc2[nH+]1 ZINC000813599297 586604254 /nfs/dbraw/zinc/60/42/54/586604254.db2.gz NWKNLMJLBIFCKX-UHFFFAOYSA-N 1 2 245.282 0.807 20 30 BCEDLO Cn1cc(C=[NH+]N[C@@H]2CCSC2)c(=O)[nH]1 ZINC000814229436 586618658 /nfs/dbraw/zinc/61/86/58/586618658.db2.gz YJRQTLQLTDWIAA-MRVPVSSYSA-N 1 2 226.305 0.555 20 30 BCEDLO C=C[C@@H](O)C(=O)OCc1cc[nH+]c(N(C)C)c1 ZINC000814551828 586625051 /nfs/dbraw/zinc/62/50/51/586625051.db2.gz XPIQJJZPUVEKCL-SNVBAGLBSA-N 1 2 236.271 0.738 20 30 BCEDLO Cn1ncc(C=[NH+]Nc2ccc(F)cn2)c1N ZINC000814842720 586638331 /nfs/dbraw/zinc/63/83/31/586638331.db2.gz QCENQKFQXXMOHA-UHFFFAOYSA-N 1 2 234.238 0.982 20 30 BCEDLO C=CCOCC[N@@H+](C)CCS(C)(=O)=O ZINC000815035477 586664506 /nfs/dbraw/zinc/66/45/06/586664506.db2.gz CPNQZOIGAPKENM-UHFFFAOYSA-N 1 2 221.322 0.165 20 30 BCEDLO C=CCOCC[N@H+](C)CCS(C)(=O)=O ZINC000815035477 586664508 /nfs/dbraw/zinc/66/45/08/586664508.db2.gz CPNQZOIGAPKENM-UHFFFAOYSA-N 1 2 221.322 0.165 20 30 BCEDLO C=CCOCC[N@@H+](C)CCS(=O)(=O)CC ZINC000815076409 586665188 /nfs/dbraw/zinc/66/51/88/586665188.db2.gz DXQVMHAYPXADQM-UHFFFAOYSA-N 1 2 235.349 0.556 20 30 BCEDLO C=CCOCC[N@H+](C)CCS(=O)(=O)CC ZINC000815076409 586665190 /nfs/dbraw/zinc/66/51/90/586665190.db2.gz DXQVMHAYPXADQM-UHFFFAOYSA-N 1 2 235.349 0.556 20 30 BCEDLO C=CCOCC[N@H+]1CC(=O)N(C)C[C@H]1C ZINC000815099214 586666405 /nfs/dbraw/zinc/66/64/05/586666405.db2.gz RXULVPFAGRHTPT-SNVBAGLBSA-N 1 2 212.293 0.352 20 30 BCEDLO C=CCOCC[N@@H+]1CC(=O)N(C)C[C@H]1C ZINC000815099214 586666407 /nfs/dbraw/zinc/66/64/07/586666407.db2.gz RXULVPFAGRHTPT-SNVBAGLBSA-N 1 2 212.293 0.352 20 30 BCEDLO C=CCOCCOC(=O)[C@H]1C[N@H+](CC)CCO1 ZINC000815213837 586674059 /nfs/dbraw/zinc/67/40/59/586674059.db2.gz HHHBKLLGMWOERF-LLVKDONJSA-N 1 2 243.303 0.453 20 30 BCEDLO C=CCOCCOC(=O)[C@H]1C[N@@H+](CC)CCO1 ZINC000815213837 586674060 /nfs/dbraw/zinc/67/40/60/586674060.db2.gz HHHBKLLGMWOERF-LLVKDONJSA-N 1 2 243.303 0.453 20 30 BCEDLO C#CCCCC(=O)NC[C@@H]1CN2CC[N@@H+]1CCC2 ZINC000816531402 586739588 /nfs/dbraw/zinc/73/95/88/586739588.db2.gz QGVNBJTTXSDBKK-CYBMUJFWSA-N 1 2 249.358 0.296 20 30 BCEDLO C#CCCCC(=O)NC[C@@H]1CN2CC[N@H+]1CCC2 ZINC000816531402 586739589 /nfs/dbraw/zinc/73/95/89/586739589.db2.gz QGVNBJTTXSDBKK-CYBMUJFWSA-N 1 2 249.358 0.296 20 30 BCEDLO C=CCSCCNC(=O)Cc1[nH]cc[nH+]1 ZINC000816967180 586774920 /nfs/dbraw/zinc/77/49/20/586774920.db2.gz ZDNRYKMJFYGKFN-UHFFFAOYSA-N 1 2 225.317 0.988 20 30 BCEDLO C[N@H+](CCC#N)C[C@H](O)CNOC/C=C\Cl ZINC000819322425 586951491 /nfs/dbraw/zinc/95/14/91/586951491.db2.gz GAZOARSGQRRAEK-WUWIAWFRSA-N 1 2 247.726 0.466 20 30 BCEDLO C[N@@H+](CCC#N)C[C@H](O)CNOC/C=C\Cl ZINC000819322425 586951492 /nfs/dbraw/zinc/95/14/92/586951492.db2.gz GAZOARSGQRRAEK-WUWIAWFRSA-N 1 2 247.726 0.466 20 30 BCEDLO CON(C)C(=O)C[NH2+]C[C@H](C#N)CCC#N ZINC000819372430 586958521 /nfs/dbraw/zinc/95/85/21/586958521.db2.gz CCBGCVYKMNAFFO-VIFPVBQESA-N 1 2 224.264 0.039 20 30 BCEDLO COC(=O)[C@@H](F)CNc1cc(C)[nH+]cc1C#N ZINC000819931656 587003316 /nfs/dbraw/zinc/00/33/16/587003316.db2.gz YLJIRJNQXRBDRV-VIFPVBQESA-N 1 2 237.234 0.607 20 30 BCEDLO Cn1c[nH+]c(/C=C/C(=O)N2CC(C#N)C2)c1 ZINC000820515289 587052366 /nfs/dbraw/zinc/05/23/66/587052366.db2.gz KTLIIYJCWPGUBR-NSCUHMNNSA-N 1 2 216.244 0.415 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1nn(CC)nc1C)[C@H]1CCCO1 ZINC000824196010 587259658 /nfs/dbraw/zinc/25/96/58/587259658.db2.gz MTJHVZQUBKPUKW-DGCLKSJQSA-N 1 2 248.330 0.877 20 30 BCEDLO C=C1CN(C(=O)/C=C\c2cn(C)c[nH+]2)C1 ZINC000825129010 587306178 /nfs/dbraw/zinc/30/61/78/587306178.db2.gz ARZALSIPGYOIPD-ARJAWSKDSA-N 1 2 203.245 0.832 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)c2nccnc2C)CC1 ZINC000827520137 587385674 /nfs/dbraw/zinc/38/56/74/587385674.db2.gz ZSSVTLLJQZEQIV-UHFFFAOYSA-N 1 2 244.298 0.176 20 30 BCEDLO C#Cc1cnc(NCC[N@H+]2CCOC[C@@H]2C)nc1 ZINC000827561796 587388384 /nfs/dbraw/zinc/38/83/84/587388384.db2.gz BYURUFVBJRZRTJ-NSHDSACASA-N 1 2 246.314 0.591 20 30 BCEDLO C#Cc1cnc(NCC[N@@H+]2CCOC[C@@H]2C)nc1 ZINC000827561796 587388386 /nfs/dbraw/zinc/38/83/86/587388386.db2.gz BYURUFVBJRZRTJ-NSHDSACASA-N 1 2 246.314 0.591 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1ccn[nH]1)C1CCOCC1 ZINC000827570612 587389278 /nfs/dbraw/zinc/38/92/78/587389278.db2.gz PDRGGCMMNWULHZ-GFCCVEGCSA-N 1 2 219.288 0.928 20 30 BCEDLO C#CCN(CC#C)C(=O)[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000829377351 587494826 /nfs/dbraw/zinc/49/48/26/587494826.db2.gz UKIVPIPWMINTFO-LLVKDONJSA-N 1 2 241.294 0.610 20 30 BCEDLO C#CCN(CC#C)C(=O)[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000829377351 587494827 /nfs/dbraw/zinc/49/48/27/587494827.db2.gz UKIVPIPWMINTFO-LLVKDONJSA-N 1 2 241.294 0.610 20 30 BCEDLO C#CC1CC[NH+](CC(=O)Nc2ccon2)CC1 ZINC000830305271 587545237 /nfs/dbraw/zinc/54/52/37/587545237.db2.gz KCVFOOUWRZRYBV-UHFFFAOYSA-N 1 2 233.271 0.958 20 30 BCEDLO C#CC1CC[NH+](Cc2nnnn2C)CC1 ZINC000830321281 587545871 /nfs/dbraw/zinc/54/58/71/587545871.db2.gz FBORORXFMPIVJT-UHFFFAOYSA-N 1 2 205.265 0.055 20 30 BCEDLO CC(C)C#CC(=O)N[C@@H](C)[C@H]1C[N@H+](C)CCO1 ZINC000830628310 587561705 /nfs/dbraw/zinc/56/17/05/587561705.db2.gz QYWMGZKZRPRBOG-NWDGAFQWSA-N 1 2 238.331 0.481 20 30 BCEDLO CC(C)C#CC(=O)N[C@@H](C)[C@H]1C[N@@H+](C)CCO1 ZINC000830628310 587561706 /nfs/dbraw/zinc/56/17/06/587561706.db2.gz QYWMGZKZRPRBOG-NWDGAFQWSA-N 1 2 238.331 0.481 20 30 BCEDLO C[C@@H]1CC(NC(=O)[C@@H]2C[C@H]2c2c[nH+]cn2C)=NO1 ZINC000831399580 587603304 /nfs/dbraw/zinc/60/33/04/587603304.db2.gz OQHAUNMMYKJXPS-IWSPIJDZSA-N 1 2 248.286 0.762 20 30 BCEDLO C=CCONC(=O)N[C@@H](C)C[NH+]1CCOCC1 ZINC000834934274 587771366 /nfs/dbraw/zinc/77/13/66/587771366.db2.gz IOUPPSGNXWTKPF-JTQLQIEISA-N 1 2 243.307 0.124 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)C#CC2CC2)CC1 ZINC000837415247 587870941 /nfs/dbraw/zinc/87/09/41/587870941.db2.gz ZDMMJKTXQSYGLW-UHFFFAOYSA-N 1 2 216.284 0.177 20 30 BCEDLO C#CCO[C@@H](C)C(=O)OCCCn1cc[nH+]c1 ZINC000837840959 587899347 /nfs/dbraw/zinc/89/93/47/587899347.db2.gz CGCYGMMOXYAYAO-NSHDSACASA-N 1 2 236.271 0.855 20 30 BCEDLO C=C(C)CN(C)C(=O)/C=C/C[NH+]1CCOCC1 ZINC000867253426 587948363 /nfs/dbraw/zinc/94/83/63/587948363.db2.gz CDGCWBIAWOVKJU-SNAWJCMRSA-N 1 2 238.331 0.909 20 30 BCEDLO CCn1c[nH+]cc1C=NNC(=S)N(C)C ZINC000841623083 587961013 /nfs/dbraw/zinc/96/10/13/587961013.db2.gz HHCFOOWCGBAYQX-UHFFFAOYSA-N 1 2 225.321 0.673 20 30 BCEDLO CCn1c[nH+]cc1C=NN(C)C(=S)NC ZINC000841647379 587966374 /nfs/dbraw/zinc/96/63/74/587966374.db2.gz UZSQINPFFYTOEO-UHFFFAOYSA-N 1 2 225.321 0.673 20 30 BCEDLO Nc1nc(N)c(C=NOC[C@@H]2CCOC2)c[nH+]1 ZINC000842531556 588034371 /nfs/dbraw/zinc/03/43/71/588034371.db2.gz NAHOEMPQSKZZNV-SSDOTTSWSA-N 1 2 237.263 0.028 20 30 BCEDLO CSCCON=Cc1c[nH+]c(N)nc1N ZINC000842532504 588034721 /nfs/dbraw/zinc/03/47/21/588034721.db2.gz ZORPJJHPRUNVLJ-UHFFFAOYSA-N 1 2 227.293 0.355 20 30 BCEDLO CCN(CCO)N=Cc1cccc2[nH+]ccn21 ZINC000842537811 588036646 /nfs/dbraw/zinc/03/66/46/588036646.db2.gz CUKFSWJWJQIOTQ-UHFFFAOYSA-N 1 2 232.287 0.982 20 30 BCEDLO C=CCn1cc(C(=O)NCc2c[nH+]cn2C)nn1 ZINC000843597539 588127919 /nfs/dbraw/zinc/12/79/19/588127919.db2.gz LTTXSIGWDQDASD-UHFFFAOYSA-N 1 2 246.274 0.128 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)c2ccn(CC)n2)CC1 ZINC000843797820 588141304 /nfs/dbraw/zinc/14/13/04/588141304.db2.gz MQCDCZIMNBKLGX-UHFFFAOYSA-N 1 2 246.314 0.294 20 30 BCEDLO C#CC1CCN(C(=O)Cc2c[nH+]cn2C)CC1 ZINC000844046933 588158125 /nfs/dbraw/zinc/15/81/25/588158125.db2.gz JWXZOUVRTLKODN-UHFFFAOYSA-N 1 2 231.299 0.834 20 30 BCEDLO C[C@@H]1CC(NC(=O)[C@@H]2CCc3c[nH+]cn3C2)=NO1 ZINC000844136796 588169495 /nfs/dbraw/zinc/16/94/95/588169495.db2.gz IUKSGCHQMADISE-RKDXNWHRSA-N 1 2 248.286 0.684 20 30 BCEDLO CS/C=C/C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000844527868 588200668 /nfs/dbraw/zinc/20/06/68/588200668.db2.gz CSFPIHKKEVGFEB-BRAIEQGRSA-N 1 2 227.333 0.823 20 30 BCEDLO COC/C(C)=C/C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000844526530 588201036 /nfs/dbraw/zinc/20/10/36/588201036.db2.gz GHQZGEVZWXDHBI-JXPAYYINSA-N 1 2 239.319 0.539 20 30 BCEDLO C#CCNC(=O)Cc1cn2c([nH+]1)CCCC2 ZINC000845098082 588221484 /nfs/dbraw/zinc/22/14/84/588221484.db2.gz XFSWJUFBEIASMH-UHFFFAOYSA-N 1 2 217.272 0.511 20 30 BCEDLO C#CCNC(=O)C[N@H+]1C[C@@H](C)OC[C@H]1CC ZINC000105961440 588235369 /nfs/dbraw/zinc/23/53/69/588235369.db2.gz NGNMEONDBRKHML-GHMZBOCLSA-N 1 2 224.304 0.235 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1C[C@@H](C)OC[C@H]1CC ZINC000105961440 588235370 /nfs/dbraw/zinc/23/53/70/588235370.db2.gz NGNMEONDBRKHML-GHMZBOCLSA-N 1 2 224.304 0.235 20 30 BCEDLO C#CCN(C(=O)/C=C/C[NH+]1CCOCC1)C1CC1 ZINC000867426112 588267700 /nfs/dbraw/zinc/26/77/00/588267700.db2.gz PWOGXKJKSXJHEN-ONEGZZNKSA-N 1 2 248.326 0.499 20 30 BCEDLO C#CCN(C(=O)[C@H](O)c1c[nH+]c[nH]1)C1CC1 ZINC000867426625 588267808 /nfs/dbraw/zinc/26/78/08/588267808.db2.gz WYUGPRIKMPBWRP-SNVBAGLBSA-N 1 2 219.244 0.067 20 30 BCEDLO C=C(C)CONC(=O)CN1CC[NH+](CC)CC1 ZINC000846538577 588272288 /nfs/dbraw/zinc/27/22/88/588272288.db2.gz YQDAEYUAKYIZLS-UHFFFAOYSA-N 1 2 241.335 0.248 20 30 BCEDLO C=C[C@@H](C)ONC(=O)CC[NH+]1CCOCC1 ZINC000846548539 588274751 /nfs/dbraw/zinc/27/47/51/588274751.db2.gz FQYXUXYKBHRMOZ-SNVBAGLBSA-N 1 2 228.292 0.331 20 30 BCEDLO C=C[C@@H]1OCC[C@H]1[NH2+]Cc1cnsn1 ZINC000846956950 588298593 /nfs/dbraw/zinc/29/85/93/588298593.db2.gz JZONHPYYRZVOIQ-BDAKNGLRSA-N 1 2 211.290 0.971 20 30 BCEDLO N#CCC(=O)N1CC[NH+](C/C=C/Cl)CC1 ZINC000846957392 588298711 /nfs/dbraw/zinc/29/87/11/588298711.db2.gz VWKZPOAUGBJPEV-HNQUOIGGSA-N 1 2 227.695 0.797 20 30 BCEDLO N#CCC1(CNC(=O)Cc2[nH]cc[nH+]2)CC1 ZINC000847008226 588301356 /nfs/dbraw/zinc/30/13/56/588301356.db2.gz MBPOTYGUHXONHV-UHFFFAOYSA-N 1 2 218.260 0.762 20 30 BCEDLO C#C[C@@H]1CCC[N@@H+](Cc2cnn(C)n2)C1 ZINC000847020002 588302442 /nfs/dbraw/zinc/30/24/42/588302442.db2.gz UULYYTPALVGITG-SNVBAGLBSA-N 1 2 204.277 0.660 20 30 BCEDLO C#C[C@@H]1CCC[N@H+](Cc2cnn(C)n2)C1 ZINC000847020002 588302443 /nfs/dbraw/zinc/30/24/43/588302443.db2.gz UULYYTPALVGITG-SNVBAGLBSA-N 1 2 204.277 0.660 20 30 BCEDLO C#CC[N@@H+](CCOC)C[C@H](O)C(F)(F)F ZINC000847031852 588304591 /nfs/dbraw/zinc/30/45/91/588304591.db2.gz YFEKEXHRCVNPJG-QMMMGPOBSA-N 1 2 225.210 0.491 20 30 BCEDLO C#CC[N@H+](CCOC)C[C@H](O)C(F)(F)F ZINC000847031852 588304592 /nfs/dbraw/zinc/30/45/92/588304592.db2.gz YFEKEXHRCVNPJG-QMMMGPOBSA-N 1 2 225.210 0.491 20 30 BCEDLO C=C(Br)C[NH2+][C@]1(C(N)=O)CCOC1 ZINC000847052266 588304889 /nfs/dbraw/zinc/30/48/89/588304889.db2.gz KSDCZDLPAVNCBT-MRVPVSSYSA-N 1 2 249.108 0.129 20 30 BCEDLO CC(=NNCCCn1cc[nH+]c1)c1cnnn1C ZINC000848416609 588381335 /nfs/dbraw/zinc/38/13/35/588381335.db2.gz QZCHPAIJGLKXJH-UHFFFAOYSA-N 1 2 247.306 0.416 20 30 BCEDLO Cn1ccnc1C=NNCCCn1cc[nH+]c1 ZINC000848419024 588381940 /nfs/dbraw/zinc/38/19/40/588381940.db2.gz XKJAFEYTMLYUQD-UHFFFAOYSA-N 1 2 232.291 0.630 20 30 BCEDLO C=CC[N@@H+](CCC(=O)NC)CC(=O)OCC ZINC000110054459 588609708 /nfs/dbraw/zinc/60/97/08/588609708.db2.gz HLRXXMWBZZFWMW-UHFFFAOYSA-N 1 2 228.292 0.174 20 30 BCEDLO C=CC[N@H+](CCC(=O)NC)CC(=O)OCC ZINC000110054459 588609709 /nfs/dbraw/zinc/60/97/09/588609709.db2.gz HLRXXMWBZZFWMW-UHFFFAOYSA-N 1 2 228.292 0.174 20 30 BCEDLO C#CCOCC[NH+]1CCN(C(=O)OC)CC1 ZINC000851731811 588619529 /nfs/dbraw/zinc/61/95/29/588619529.db2.gz YXZZMYHUPUWBAT-UHFFFAOYSA-N 1 2 226.276 0.020 20 30 BCEDLO C#CCOCC[N@@H+](CC)CC(=O)OCC ZINC000851737642 588621040 /nfs/dbraw/zinc/62/10/40/588621040.db2.gz KCCOXCXBMREXGO-UHFFFAOYSA-N 1 2 213.277 0.521 20 30 BCEDLO C#CCOCC[N@H+](CC)CC(=O)OCC ZINC000851737642 588621041 /nfs/dbraw/zinc/62/10/41/588621041.db2.gz KCCOXCXBMREXGO-UHFFFAOYSA-N 1 2 213.277 0.521 20 30 BCEDLO C#CCNC(=O)C1CC[NH+](Cc2cnon2)CC1 ZINC000851740702 588621276 /nfs/dbraw/zinc/62/12/76/588621276.db2.gz VZUNJVMVYQWUKX-UHFFFAOYSA-N 1 2 248.286 0.031 20 30 BCEDLO C#CC[N@@H+](CC)[C@H](CCC(=O)OC)C(=O)OC ZINC000851798501 588630424 /nfs/dbraw/zinc/63/04/24/588630424.db2.gz DWKPOTPMXZVTTH-SNVBAGLBSA-N 1 2 241.287 0.436 20 30 BCEDLO C#CC[N@H+](CC)[C@H](CCC(=O)OC)C(=O)OC ZINC000851798501 588630425 /nfs/dbraw/zinc/63/04/25/588630425.db2.gz DWKPOTPMXZVTTH-SNVBAGLBSA-N 1 2 241.287 0.436 20 30 BCEDLO C#CCOCC[N@@H+](CCS(C)(=O)=O)C1CC1 ZINC000851867145 588636731 /nfs/dbraw/zinc/63/67/31/588636731.db2.gz YYCWNOLDNYSQSN-UHFFFAOYSA-N 1 2 245.344 0.145 20 30 BCEDLO C#CCOCC[N@H+](CCS(C)(=O)=O)C1CC1 ZINC000851867145 588636732 /nfs/dbraw/zinc/63/67/32/588636732.db2.gz YYCWNOLDNYSQSN-UHFFFAOYSA-N 1 2 245.344 0.145 20 30 BCEDLO C#CCOCC[NH2+][C@@](C)(CC)C(=O)OC ZINC000851887183 588640265 /nfs/dbraw/zinc/64/02/65/588640265.db2.gz YBGNOHXKZOLJMI-NSHDSACASA-N 1 2 213.277 0.568 20 30 BCEDLO C#C[C@@](C)(CC)[NH2+]Cc1nnnn1C1CC1 ZINC000852097110 588662242 /nfs/dbraw/zinc/66/22/42/588662242.db2.gz LMHDODPKJNOSHB-NSHDSACASA-N 1 2 219.292 0.900 20 30 BCEDLO N#CCC(=O)N1CC[NH+](CCOC(F)F)CC1 ZINC000852125401 588665709 /nfs/dbraw/zinc/66/57/09/588665709.db2.gz IQDHZJFJJSHHBP-UHFFFAOYSA-N 1 2 247.245 0.283 20 30 BCEDLO COC(=O)C1(C#N)CC[NH+](Cc2cn[nH]c2)CC1 ZINC000852136287 588666246 /nfs/dbraw/zinc/66/62/46/588666246.db2.gz JLHGHHXYWMCNLL-UHFFFAOYSA-N 1 2 248.286 0.688 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CC[C@@H]1COC(C)(C)O1 ZINC000852162861 588668484 /nfs/dbraw/zinc/66/84/84/588668484.db2.gz VHSLVAVTGICBMZ-NWDGAFQWSA-N 1 2 239.315 0.862 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CC[C@@H]1COC(C)(C)O1 ZINC000852162861 588668485 /nfs/dbraw/zinc/66/84/85/588668485.db2.gz VHSLVAVTGICBMZ-NWDGAFQWSA-N 1 2 239.315 0.862 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1C[C@@H](OC)[C@@H]1CCOC1 ZINC000852163436 588668699 /nfs/dbraw/zinc/66/86/99/588668699.db2.gz ZTYSLQSAXWPJPC-JHJVBQTASA-N 1 2 239.315 0.372 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1C[C@@H](OC)[C@@H]1CCOC1 ZINC000852163436 588668700 /nfs/dbraw/zinc/66/87/00/588668700.db2.gz ZTYSLQSAXWPJPC-JHJVBQTASA-N 1 2 239.315 0.372 20 30 BCEDLO C=CCCNC(=O)NCc1c[nH+]cn1C ZINC000852342555 588679085 /nfs/dbraw/zinc/67/90/85/588679085.db2.gz QLIYKUHBBVUXRL-UHFFFAOYSA-N 1 2 208.265 0.795 20 30 BCEDLO C=CC[N@@H+](CCS(=O)(=O)CC)[C@@H](C)COC ZINC000852357445 588679991 /nfs/dbraw/zinc/67/99/91/588679991.db2.gz BPGCTISFVPTRFU-NSHDSACASA-N 1 2 249.376 0.944 20 30 BCEDLO C=CC[N@H+](CCS(=O)(=O)CC)[C@@H](C)COC ZINC000852357445 588679992 /nfs/dbraw/zinc/67/99/92/588679992.db2.gz BPGCTISFVPTRFU-NSHDSACASA-N 1 2 249.376 0.944 20 30 BCEDLO C#CCNC(=O)C[N@H+]1CC2(CCC2)OC[C@H]1C ZINC000852442178 588682912 /nfs/dbraw/zinc/68/29/12/588682912.db2.gz ZIQGRWGKOBPPME-LLVKDONJSA-N 1 2 236.315 0.379 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1CC2(CCC2)OC[C@H]1C ZINC000852442178 588682913 /nfs/dbraw/zinc/68/29/13/588682913.db2.gz ZIQGRWGKOBPPME-LLVKDONJSA-N 1 2 236.315 0.379 20 30 BCEDLO CC[N@H+](CCCOC(=O)NC(N)=O)[C@@H](C)C#N ZINC000852645460 588693825 /nfs/dbraw/zinc/69/38/25/588693825.db2.gz DYNLOUGESRQVPV-QMMMGPOBSA-N 1 2 242.279 0.415 20 30 BCEDLO CC[N@@H+](CCCOC(=O)NC(N)=O)[C@@H](C)C#N ZINC000852645460 588693826 /nfs/dbraw/zinc/69/38/26/588693826.db2.gz DYNLOUGESRQVPV-QMMMGPOBSA-N 1 2 242.279 0.415 20 30 BCEDLO C[C@@]1(C#N)CC[N@@H+]([C@@H]2CCC(=O)NC2=O)C1 ZINC000852687881 588696381 /nfs/dbraw/zinc/69/63/81/588696381.db2.gz WWGCQKWJYNYGET-KCJUWKMLSA-N 1 2 221.260 0.027 20 30 BCEDLO C[C@@]1(C#N)CC[N@H+]([C@@H]2CCC(=O)NC2=O)C1 ZINC000852687881 588696382 /nfs/dbraw/zinc/69/63/82/588696382.db2.gz WWGCQKWJYNYGET-KCJUWKMLSA-N 1 2 221.260 0.027 20 30 BCEDLO C#CCC[N@@H+](CCOC)Cc1ccn(C)n1 ZINC000852748523 588699618 /nfs/dbraw/zinc/69/96/18/588699618.db2.gz CICLEAPHOIPDQG-UHFFFAOYSA-N 1 2 221.304 0.892 20 30 BCEDLO C#CCC[N@H+](CCOC)Cc1ccn(C)n1 ZINC000852748523 588699619 /nfs/dbraw/zinc/69/96/19/588699619.db2.gz CICLEAPHOIPDQG-UHFFFAOYSA-N 1 2 221.304 0.892 20 30 BCEDLO C#CC[N@H+]1CCc2c(cccc2C(N)=O)C1 ZINC000852754514 588700472 /nfs/dbraw/zinc/70/04/72/588700472.db2.gz CSWUWBICRVQCFU-UHFFFAOYSA-N 1 2 214.268 0.777 20 30 BCEDLO C#CC[N@@H+]1CCc2c(cccc2C(N)=O)C1 ZINC000852754514 588700473 /nfs/dbraw/zinc/70/04/73/588700473.db2.gz CSWUWBICRVQCFU-UHFFFAOYSA-N 1 2 214.268 0.777 20 30 BCEDLO C#CCCCC(=O)NC[C@@H]1COCC[N@H+]1C ZINC000862970272 589249827 /nfs/dbraw/zinc/24/98/27/589249827.db2.gz XWNCXCSUEIQLGE-LLVKDONJSA-N 1 2 224.304 0.237 20 30 BCEDLO C#CCCCC(=O)NC[C@@H]1COCC[N@@H+]1C ZINC000862970272 589249828 /nfs/dbraw/zinc/24/98/28/589249828.db2.gz XWNCXCSUEIQLGE-LLVKDONJSA-N 1 2 224.304 0.237 20 30 BCEDLO C#CC[C@@H](CCOC)[NH2+][C@H](C(=O)OC)C1CC1 ZINC000863391890 589285951 /nfs/dbraw/zinc/28/59/51/589285951.db2.gz YICXFYQUBQTZHN-RYUDHWBXSA-N 1 2 239.315 0.956 20 30 BCEDLO C=CCNC(=O)/C=C/C[NH+]1CCOCC1 ZINC000864419928 589361054 /nfs/dbraw/zinc/36/10/54/589361054.db2.gz JXZYKJFAJTZBJO-ONEGZZNKSA-N 1 2 210.277 0.177 20 30 BCEDLO C[C@H](C#N)CN(C)C(=O)[C@H](O)c1c[nH+]c[nH]1 ZINC000864979758 589401707 /nfs/dbraw/zinc/40/17/07/589401707.db2.gz QMRUKQBOBUOSSN-VXNVDRBHSA-N 1 2 222.248 0.061 20 30 BCEDLO C[C@H](C#N)CN(C)C(=O)[C@@H](O)c1c[nH+]c[nH]1 ZINC000864979755 589403202 /nfs/dbraw/zinc/40/32/02/589403202.db2.gz QMRUKQBOBUOSSN-APPZFPTMSA-N 1 2 222.248 0.061 20 30 BCEDLO C#CCN(CC)C(=O)/C=C/C[NH+]1CCOCC1 ZINC000864989558 589403407 /nfs/dbraw/zinc/40/34/07/589403407.db2.gz CJHPLHUFLSSVRB-AATRIKPKSA-N 1 2 236.315 0.357 20 30 BCEDLO N#CCN(C(=O)/C=C/C[NH+]1CCOCC1)C1CC1 ZINC000864999325 589403932 /nfs/dbraw/zinc/40/39/32/589403932.db2.gz TZFVZBYNHMDWKJ-OWOJBTEDSA-N 1 2 249.314 0.389 20 30 BCEDLO N#CC1(NC(=O)/C=C\C[NH+]2CCOCC2)CCC1 ZINC000865025729 589405317 /nfs/dbraw/zinc/40/53/17/589405317.db2.gz YYWOESHYDQSYAB-IWQZZHSRSA-N 1 2 249.314 0.437 20 30 BCEDLO N#CCNC(=O)[C@@H]1CCC[N@@H+](CC(F)F)C1 ZINC000865078341 589407780 /nfs/dbraw/zinc/40/77/80/589407780.db2.gz VLOKYRVDEOYQMH-MRVPVSSYSA-N 1 2 231.246 0.603 20 30 BCEDLO N#CCNC(=O)[C@@H]1CCC[N@H+](CC(F)F)C1 ZINC000865078341 589407781 /nfs/dbraw/zinc/40/77/81/589407781.db2.gz VLOKYRVDEOYQMH-MRVPVSSYSA-N 1 2 231.246 0.603 20 30 BCEDLO C=C1CCN(C(=O)[C@H](O)c2c[nH+]c[nH]2)CC1 ZINC000865177945 589412785 /nfs/dbraw/zinc/41/27/85/589412785.db2.gz NYFRNZVZRLPUFH-SNVBAGLBSA-N 1 2 221.260 0.622 20 30 BCEDLO C=C(C)C[C@@H]1NC(=O)N(Cc2c[nH+]cn2C)C1=O ZINC000865309630 589420999 /nfs/dbraw/zinc/42/09/99/589420999.db2.gz LFHSOPPYKDKRGI-JTQLQIEISA-N 1 2 248.286 0.807 20 30 BCEDLO C=CCC[C@H]1NC(=O)N(Cc2c[nH+]cn2C)C1=O ZINC000865339089 589421886 /nfs/dbraw/zinc/42/18/86/589421886.db2.gz CXPHSRRYSVYGET-SNVBAGLBSA-N 1 2 248.286 0.807 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1cn(CCC)nn1)[C@H]1CCCO1 ZINC000865532112 589443277 /nfs/dbraw/zinc/44/32/77/589443277.db2.gz SLXUVBNKTBTXNL-CHWSQXEVSA-N 1 2 248.330 0.959 20 30 BCEDLO N#CC1(NC(=O)/C=C/C[NH+]2CCOCC2)CC1 ZINC000865892164 589467550 /nfs/dbraw/zinc/46/75/50/589467550.db2.gz SFNGSOUHNZYJHP-OWOJBTEDSA-N 1 2 235.287 0.047 20 30 BCEDLO C=C(C)CNC(=O)/C=C/C[NH+]1CCOCC1 ZINC000867533046 589524692 /nfs/dbraw/zinc/52/46/92/589524692.db2.gz WAFCAIFSVIQZCF-ONEGZZNKSA-N 1 2 224.304 0.567 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)Nc1n[nH]cc1C#N ZINC000868912093 589582251 /nfs/dbraw/zinc/58/22/51/589582251.db2.gz UNZSUWFETHJCPK-JTQLQIEISA-N 1 2 243.270 0.317 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1n[nH]cc1C#N ZINC000868912093 589582252 /nfs/dbraw/zinc/58/22/52/589582252.db2.gz UNZSUWFETHJCPK-JTQLQIEISA-N 1 2 243.270 0.317 20 30 BCEDLO C#C[C@H]1CCCN(C(=O)[C@@H](O)c2c[nH+]c[nH]2)C1 ZINC000869187521 589592555 /nfs/dbraw/zinc/59/25/55/589592555.db2.gz TXOQZDDYXXAWAL-ONGXEEELSA-N 1 2 233.271 0.315 20 30 BCEDLO C=CC[N@@H+](CCC1OCCO1)CC(=O)OCC ZINC000123966418 589886779 /nfs/dbraw/zinc/88/67/79/589886779.db2.gz RSFSGKZXUXGZMV-UHFFFAOYSA-N 1 2 243.303 0.801 20 30 BCEDLO C=CC[N@H+](CCC1OCCO1)CC(=O)OCC ZINC000123966418 589886781 /nfs/dbraw/zinc/88/67/81/589886781.db2.gz RSFSGKZXUXGZMV-UHFFFAOYSA-N 1 2 243.303 0.801 20 30 BCEDLO CC(C)S(=O)(=O)NN=C1CC[N@H+](C)[C@H]1C ZINC000872347626 589915475 /nfs/dbraw/zinc/91/54/75/589915475.db2.gz UPZRQLSQQUTWQB-QMMMGPOBSA-N 1 2 233.337 0.394 20 30 BCEDLO CC(C)S(=O)(=O)NN=C1CC[N@@H+](C)[C@H]1C ZINC000872347626 589915476 /nfs/dbraw/zinc/91/54/76/589915476.db2.gz UPZRQLSQQUTWQB-QMMMGPOBSA-N 1 2 233.337 0.394 20 30 BCEDLO COC[C@@H](C)NN=Cc1c[nH]c2nc[nH+]cc12 ZINC000872362654 589919739 /nfs/dbraw/zinc/91/97/39/589919739.db2.gz CJQRDVVWYSLHOU-MRVPVSSYSA-N 1 2 233.275 0.868 20 30 BCEDLO Cn1cc(N2CC[C@@H](C=[NH+]n3ccnn3)C2)cn1 ZINC000872380158 589928255 /nfs/dbraw/zinc/92/82/55/589928255.db2.gz VPKYNSXRXGKEEF-JTQLQIEISA-N 1 2 245.290 0.372 20 30 BCEDLO C[N@H+](Cn1cnnc1)[C@H]1CCC[C@H]1C#N ZINC000872683452 589961034 /nfs/dbraw/zinc/96/10/34/589961034.db2.gz DPUXWHRCVGAMPP-UWVGGRQHSA-N 1 2 205.265 0.860 20 30 BCEDLO C[N@@H+](Cn1cnnc1)[C@H]1CCC[C@H]1C#N ZINC000872683452 589961036 /nfs/dbraw/zinc/96/10/36/589961036.db2.gz DPUXWHRCVGAMPP-UWVGGRQHSA-N 1 2 205.265 0.860 20 30 BCEDLO N#CCCN1CC[NH+](Cc2cnc(N)cn2)CC1 ZINC000873221924 589999922 /nfs/dbraw/zinc/99/99/22/589999922.db2.gz UEJGZYQGTLURDA-UHFFFAOYSA-N 1 2 246.318 0.090 20 30 BCEDLO C=CC[N@@H+](CC(=O)OCC)C[C@@H](C)O ZINC000125368820 590162672 /nfs/dbraw/zinc/16/26/72/590162672.db2.gz OFXIKDZRUMQCEE-SECBINFHSA-N 1 2 201.266 0.418 20 30 BCEDLO C=CC[N@H+](CC(=O)OCC)C[C@@H](C)O ZINC000125368820 590162673 /nfs/dbraw/zinc/16/26/73/590162673.db2.gz OFXIKDZRUMQCEE-SECBINFHSA-N 1 2 201.266 0.418 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)[C@H]1COCC[N@H+]1CC ZINC000875624897 590167099 /nfs/dbraw/zinc/16/70/99/590167099.db2.gz VDVFLPNLDZFVFT-GHMZBOCLSA-N 1 2 224.304 0.187 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)[C@H]1COCC[N@@H+]1CC ZINC000875624897 590167100 /nfs/dbraw/zinc/16/71/00/590167100.db2.gz VDVFLPNLDZFVFT-GHMZBOCLSA-N 1 2 224.304 0.187 20 30 BCEDLO C=C(C)CONC(=O)NC[C@@H]1COCC[N@H+]1C ZINC000875699579 590168698 /nfs/dbraw/zinc/16/86/98/590168698.db2.gz RKLVFIAHFCEVRR-SNVBAGLBSA-N 1 2 243.307 0.124 20 30 BCEDLO C=C(C)CONC(=O)NC[C@@H]1COCC[N@@H+]1C ZINC000875699579 590168699 /nfs/dbraw/zinc/16/86/99/590168699.db2.gz RKLVFIAHFCEVRR-SNVBAGLBSA-N 1 2 243.307 0.124 20 30 BCEDLO C#CC[C@H]([NH2+][C@H](C)[C@@H]1CCCO1)C(=O)OC ZINC000877583292 590366592 /nfs/dbraw/zinc/36/65/92/590366592.db2.gz OAXCRBZZWOYSJS-VWYCJHECSA-N 1 2 225.288 0.708 20 30 BCEDLO C#CC[C@@H]([NH2+]C[C@@](C)(CC)OC)C(=O)OC ZINC000877583041 590366825 /nfs/dbraw/zinc/36/68/25/590366825.db2.gz KTWJAABXUOXTRA-ZYHUDNBSSA-N 1 2 227.304 0.956 20 30 BCEDLO C#CC[C@@H]([NH2+]C[C@@H](CCC)OC)C(=O)OC ZINC000877582685 590366877 /nfs/dbraw/zinc/36/68/77/590366877.db2.gz FGKQXTZUGRDDDU-GHMZBOCLSA-N 1 2 227.304 0.956 20 30 BCEDLO C#CC[C@H]([NH2+]C[C@H](CCC)OC)C(=O)OC ZINC000877582687 590367109 /nfs/dbraw/zinc/36/71/09/590367109.db2.gz FGKQXTZUGRDDDU-QWRGUYRKSA-N 1 2 227.304 0.956 20 30 BCEDLO C#CC[C@@H]([NH2+]C[C@@](C)(OC)C1CC1)C(=O)OC ZINC000877584310 590368034 /nfs/dbraw/zinc/36/80/34/590368034.db2.gz ZSQFXKJSIMXDET-DGCLKSJQSA-N 1 2 239.315 0.956 20 30 BCEDLO COC(=O)CC[N@H+](CC#N)C[C@@H]1CCCOC1 ZINC000877708984 590398078 /nfs/dbraw/zinc/39/80/78/590398078.db2.gz CFWXDYBMUOWIQS-NSHDSACASA-N 1 2 240.303 0.802 20 30 BCEDLO COC(=O)CC[N@@H+](CC#N)C[C@@H]1CCCOC1 ZINC000877708984 590398079 /nfs/dbraw/zinc/39/80/79/590398079.db2.gz CFWXDYBMUOWIQS-NSHDSACASA-N 1 2 240.303 0.802 20 30 BCEDLO COC(=O)CC[N@@H+](CC#N)CC[C@H]1CCOC1 ZINC000877710079 590398644 /nfs/dbraw/zinc/39/86/44/590398644.db2.gz FCQBAWPEQAXPHU-NSHDSACASA-N 1 2 240.303 0.802 20 30 BCEDLO COC(=O)CC[N@H+](CC#N)CC[C@H]1CCOC1 ZINC000877710079 590398646 /nfs/dbraw/zinc/39/86/46/590398646.db2.gz FCQBAWPEQAXPHU-NSHDSACASA-N 1 2 240.303 0.802 20 30 BCEDLO Cc1ccc(C[NH+]2CCN(CCC#N)CC2)nn1 ZINC000877747833 590413176 /nfs/dbraw/zinc/41/31/76/590413176.db2.gz FJNQZWLPLLYNFB-UHFFFAOYSA-N 1 2 245.330 0.816 20 30 BCEDLO N#CCNC(=O)c1ccnc(-n2cc[nH+]c2)c1 ZINC000126707337 590419858 /nfs/dbraw/zinc/41/98/58/590419858.db2.gz MIAKXJCJMLVXEA-UHFFFAOYSA-N 1 2 227.227 0.521 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)CC(=O)Nc1ccccn1 ZINC000878516598 590585106 /nfs/dbraw/zinc/58/51/06/590585106.db2.gz IGHBHTCICCAGOX-SNVBAGLBSA-N 1 2 217.272 0.974 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)CC(=O)Nc1ccccn1 ZINC000878516598 590585107 /nfs/dbraw/zinc/58/51/07/590585107.db2.gz IGHBHTCICCAGOX-SNVBAGLBSA-N 1 2 217.272 0.974 20 30 BCEDLO C=CC[C@H]([NH2+][C@H](C)COC)C(=O)OC ZINC000878562440 590592504 /nfs/dbraw/zinc/59/25/04/590592504.db2.gz YDYCMDCIKMEKDT-BDAKNGLRSA-N 1 2 201.266 0.729 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@@H+]1CC[C@@](O)(C(F)F)C1 ZINC000878669634 590606677 /nfs/dbraw/zinc/60/66/77/590606677.db2.gz JCFNDEGDVALVKX-KCJUWKMLSA-N 1 2 249.257 0.806 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@H+]1CC[C@@](O)(C(F)F)C1 ZINC000878669634 590606678 /nfs/dbraw/zinc/60/66/78/590606678.db2.gz JCFNDEGDVALVKX-KCJUWKMLSA-N 1 2 249.257 0.806 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[NH+]1CCN(OC)CC1 ZINC000878687643 590609689 /nfs/dbraw/zinc/60/96/89/590609689.db2.gz SATSDUOQZMMHFL-JTQLQIEISA-N 1 2 228.292 0.283 20 30 BCEDLO CON1CC[NH+](Cc2ccc(C#N)o2)CC1 ZINC000878687482 590609886 /nfs/dbraw/zinc/60/98/86/590609886.db2.gz QYJKCNLIOCGNMI-UHFFFAOYSA-N 1 2 221.260 0.830 20 30 BCEDLO C[C@@H](CC#N)[NH2+]CC(=O)N1CCO[C@@H](C)C1 ZINC000878816585 590626887 /nfs/dbraw/zinc/62/68/87/590626887.db2.gz HHUBGJWQUIRFOI-UWVGGRQHSA-N 1 2 225.292 0.125 20 30 BCEDLO C[C@@H](CC#N)[NH2+]C[C@](O)(C(N)=O)c1ccccc1 ZINC000878821500 590627688 /nfs/dbraw/zinc/62/76/88/590627688.db2.gz ZPCUSJSOTGEXFC-GXFFZTMASA-N 1 2 247.298 0.251 20 30 BCEDLO C#CC[N@H+](Cc1cn[nH]c1)C1CSC1 ZINC000878910414 590647583 /nfs/dbraw/zinc/64/75/83/590647583.db2.gz UQOQRPKZDSYSEM-UHFFFAOYSA-N 1 2 207.302 0.960 20 30 BCEDLO C#CC[N@@H+](Cc1cn[nH]c1)C1CSC1 ZINC000878910414 590647584 /nfs/dbraw/zinc/64/75/84/590647584.db2.gz UQOQRPKZDSYSEM-UHFFFAOYSA-N 1 2 207.302 0.960 20 30 BCEDLO C#CC[N@@H+](CC(=O)NCCCC)C1CSC1 ZINC000878913110 590648719 /nfs/dbraw/zinc/64/87/19/590648719.db2.gz BKBXOSQDCOBUKS-UHFFFAOYSA-N 1 2 240.372 0.953 20 30 BCEDLO C#CC[N@H+](CC(=O)NCCCC)C1CSC1 ZINC000878913110 590648721 /nfs/dbraw/zinc/64/87/21/590648721.db2.gz BKBXOSQDCOBUKS-UHFFFAOYSA-N 1 2 240.372 0.953 20 30 BCEDLO CO[C@H]1C[N@H+](CCO[C@@H](C)C#N)CCO1 ZINC000878970175 590664840 /nfs/dbraw/zinc/66/48/40/590664840.db2.gz JZATUGMHYIZKFS-VHSXEESVSA-N 1 2 214.265 0.220 20 30 BCEDLO CO[C@H]1C[N@@H+](CCO[C@@H](C)C#N)CCO1 ZINC000878970175 590664842 /nfs/dbraw/zinc/66/48/42/590664842.db2.gz JZATUGMHYIZKFS-VHSXEESVSA-N 1 2 214.265 0.220 20 30 BCEDLO CO[C@@H]1C[N@H+](CCO[C@@H](C)C#N)CCO1 ZINC000878970174 590665385 /nfs/dbraw/zinc/66/53/85/590665385.db2.gz JZATUGMHYIZKFS-UWVGGRQHSA-N 1 2 214.265 0.220 20 30 BCEDLO CO[C@@H]1C[N@@H+](CCO[C@@H](C)C#N)CCO1 ZINC000878970174 590665389 /nfs/dbraw/zinc/66/53/89/590665389.db2.gz JZATUGMHYIZKFS-UWVGGRQHSA-N 1 2 214.265 0.220 20 30 BCEDLO C#CC[N@H+]1C[C@H](OC)C[C@]1(C)C(=O)OC ZINC000879153615 590704787 /nfs/dbraw/zinc/70/47/87/590704787.db2.gz IDTMZRWKVQVFRB-MWLCHTKSSA-N 1 2 211.261 0.272 20 30 BCEDLO C#CC[N@@H+]1C[C@H](OC)C[C@]1(C)C(=O)OC ZINC000879153615 590704790 /nfs/dbraw/zinc/70/47/90/590704790.db2.gz IDTMZRWKVQVFRB-MWLCHTKSSA-N 1 2 211.261 0.272 20 30 BCEDLO C#CCOCC[N@@H+](C)Cc1cn[nH]c1C ZINC000879188271 590710319 /nfs/dbraw/zinc/71/03/19/590710319.db2.gz JHYBDYBMKQDKHC-UHFFFAOYSA-N 1 2 207.277 0.800 20 30 BCEDLO C#CCOCC[N@H+](C)Cc1cn[nH]c1C ZINC000879188271 590710324 /nfs/dbraw/zinc/71/03/24/590710324.db2.gz JHYBDYBMKQDKHC-UHFFFAOYSA-N 1 2 207.277 0.800 20 30 BCEDLO N#CCC[N@H+]1CCc2c(CC(N)=O)cccc2C1 ZINC000879229550 590717969 /nfs/dbraw/zinc/71/79/69/590717969.db2.gz YFEOWKCJRUSWCV-UHFFFAOYSA-N 1 2 243.310 0.986 20 30 BCEDLO N#CCC[N@@H+]1CCc2c(CC(N)=O)cccc2C1 ZINC000879229550 590717970 /nfs/dbraw/zinc/71/79/70/590717970.db2.gz YFEOWKCJRUSWCV-UHFFFAOYSA-N 1 2 243.310 0.986 20 30 BCEDLO N#CCCC[N@H+]1CCC[C@H]2OCCNC(=O)[C@@H]21 ZINC000879721853 590855624 /nfs/dbraw/zinc/85/56/24/590855624.db2.gz JJKIPOZMILCACN-GHMZBOCLSA-N 1 2 237.303 0.270 20 30 BCEDLO N#CCCC[N@@H+]1CCC[C@H]2OCCNC(=O)[C@@H]21 ZINC000879721853 590855625 /nfs/dbraw/zinc/85/56/25/590855625.db2.gz JJKIPOZMILCACN-GHMZBOCLSA-N 1 2 237.303 0.270 20 30 BCEDLO C#CCC[NH+]1CCN([S@@](C)(=N)=O)CC1 ZINC000879945350 590893511 /nfs/dbraw/zinc/89/35/11/590893511.db2.gz MRBFUPDVAMZFTL-CQSZACIVSA-N 1 2 215.322 0.219 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)CCCOCC)CC1 ZINC000128175797 590917275 /nfs/dbraw/zinc/91/72/75/590917275.db2.gz ZFWGMDQCTZBJLC-UHFFFAOYSA-N 1 2 238.331 0.581 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)c2ccncc2)CC1 ZINC000128283642 590962016 /nfs/dbraw/zinc/96/20/16/590962016.db2.gz CIRCWJBXBKQTSI-UHFFFAOYSA-N 1 2 229.283 0.473 20 30 BCEDLO C=C(C)CC[N@@H+](C)Cc1nnc2c(=O)[nH]ccn12 ZINC000880362252 591010330 /nfs/dbraw/zinc/01/03/30/591010330.db2.gz HTPSGQHWIYNURN-UHFFFAOYSA-N 1 2 247.302 0.816 20 30 BCEDLO C=C(C)CC[N@H+](C)Cc1nnc2c(=O)[nH]ccn12 ZINC000880362252 591010332 /nfs/dbraw/zinc/01/03/32/591010332.db2.gz HTPSGQHWIYNURN-UHFFFAOYSA-N 1 2 247.302 0.816 20 30 BCEDLO C=C(Cl)C[N@@H+](CC(N)=O)C1CCOCC1 ZINC000880391220 591019037 /nfs/dbraw/zinc/01/90/37/591019037.db2.gz DXYOCDDMXHTGLE-UHFFFAOYSA-N 1 2 232.711 0.705 20 30 BCEDLO C=C(Cl)C[N@H+](CC(N)=O)C1CCOCC1 ZINC000880391220 591019040 /nfs/dbraw/zinc/01/90/40/591019040.db2.gz DXYOCDDMXHTGLE-UHFFFAOYSA-N 1 2 232.711 0.705 20 30 BCEDLO C#CCC1(O)CC[NH+](Cc2nnc(CC)[nH]2)CC1 ZINC000880481720 591055303 /nfs/dbraw/zinc/05/53/03/591055303.db2.gz ZHEFDCSORXWLOY-UHFFFAOYSA-N 1 2 248.330 0.717 20 30 BCEDLO C#CCC1(O)CC[NH+]([C@H](C)c2nnnn2C)CC1 ZINC000880484535 591058909 /nfs/dbraw/zinc/05/89/09/591058909.db2.gz ZHQGGZYKJSAKAA-SNVBAGLBSA-N 1 2 249.318 0.121 20 30 BCEDLO C#CCC1(O)CC[NH+]([C@@H](C)c2nnnn2C)CC1 ZINC000880484534 591059459 /nfs/dbraw/zinc/05/94/59/591059459.db2.gz ZHQGGZYKJSAKAA-JTQLQIEISA-N 1 2 249.318 0.121 20 30 BCEDLO N#CCC[N@H+]1CCC[C@@H]2CCNC(=O)[C@@H]21 ZINC000880532280 591085697 /nfs/dbraw/zinc/08/56/97/591085697.db2.gz PNDVNILMMUMODZ-NXEZZACHSA-N 1 2 207.277 0.501 20 30 BCEDLO N#CCC[N@@H+]1CCC[C@@H]2CCNC(=O)[C@@H]21 ZINC000880532280 591085700 /nfs/dbraw/zinc/08/57/00/591085700.db2.gz PNDVNILMMUMODZ-NXEZZACHSA-N 1 2 207.277 0.501 20 30 BCEDLO C=CCNC(=O)C[N@@H+](C)[C@@H](CC(C)C)C(N)=O ZINC000880587490 591101661 /nfs/dbraw/zinc/10/16/61/591101661.db2.gz FTWQVBMKLNYHIQ-JTQLQIEISA-N 1 2 241.335 0.120 20 30 BCEDLO C=CCNC(=O)C[N@H+](C)[C@@H](CC(C)C)C(N)=O ZINC000880587490 591101662 /nfs/dbraw/zinc/10/16/62/591101662.db2.gz FTWQVBMKLNYHIQ-JTQLQIEISA-N 1 2 241.335 0.120 20 30 BCEDLO C=C(Cl)Cn1cc(C[N@H+](C)CCO)nn1 ZINC000881427872 591204780 /nfs/dbraw/zinc/20/47/80/591204780.db2.gz SRODPIDYPKDKLB-UHFFFAOYSA-N 1 2 230.699 0.455 20 30 BCEDLO C=C(Cl)Cn1cc(C[N@@H+](C)CCO)nn1 ZINC000881427872 591204782 /nfs/dbraw/zinc/20/47/82/591204782.db2.gz SRODPIDYPKDKLB-UHFFFAOYSA-N 1 2 230.699 0.455 20 30 BCEDLO C#CC1(F)CN(C(=O)[C@H]2CCn3c[nH+]cc3C2)C1 ZINC000881939410 591281316 /nfs/dbraw/zinc/28/13/16/591281316.db2.gz IELIONBNRWJDMP-JTQLQIEISA-N 1 2 247.273 0.629 20 30 BCEDLO C=CCS(=O)(=O)CC[NH2+]Cc1cc(C)on1 ZINC000883086541 591536767 /nfs/dbraw/zinc/53/67/67/591536767.db2.gz YGLAJEIBHUWZHU-UHFFFAOYSA-N 1 2 244.316 0.673 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)c2cccc(F)n2)CC1 ZINC000131173943 591565604 /nfs/dbraw/zinc/56/56/04/591565604.db2.gz BFVHWPNYCKNRGJ-UHFFFAOYSA-N 1 2 247.273 0.612 20 30 BCEDLO C#CC1(F)CN(C(=O)NCc2[nH+]ccn2C)C1 ZINC000883322541 591616560 /nfs/dbraw/zinc/61/65/60/591616560.db2.gz JXZZBJBBQCCCIF-UHFFFAOYSA-N 1 2 236.250 0.287 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)NC[C@@H]1C[C@H]1C ZINC000884082851 591846519 /nfs/dbraw/zinc/84/65/19/591846519.db2.gz WWKHRSGYDZTFPH-UTLUCORTSA-N 1 2 240.303 0.205 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)NCCC1CC1 ZINC000884141815 591860023 /nfs/dbraw/zinc/86/00/23/591860023.db2.gz JZDYIBSWBRBSKO-JTQLQIEISA-N 1 2 240.303 0.349 20 30 BCEDLO C#CC[C@H](CO)Nc1cc[nH+]c(CC)n1 ZINC000884512955 591962277 /nfs/dbraw/zinc/96/22/77/591962277.db2.gz VGGOSAAWPLVBPR-SECBINFHSA-N 1 2 205.261 0.835 20 30 BCEDLO Cn1c[nH+]c(CNC(=O)C#CC2CC2)c1 ZINC000890104330 592679928 /nfs/dbraw/zinc/67/99/28/592679928.db2.gz JOARGYDRNTXYHC-UHFFFAOYSA-N 1 2 203.245 0.450 20 30 BCEDLO C=C[C@](C)(O)CC(=O)NCc1cn(C)c[nH+]1 ZINC000890106697 592681667 /nfs/dbraw/zinc/68/16/67/592681667.db2.gz AXKHLGNXBHHWPK-NSHDSACASA-N 1 2 223.276 0.363 20 30 BCEDLO C=CCC[C@H](CO)NC(=O)Cc1c[nH]c[nH+]1 ZINC000909373556 634533024 /nfs/dbraw/zinc/53/30/24/634533024.db2.gz ACMWPHMERZEKRU-SECBINFHSA-N 1 2 223.276 0.396 20 30 BCEDLO Cn1ncc2c1nc[nH+]c2N1CC(CC#N)C1 ZINC000596432923 634537324 /nfs/dbraw/zinc/53/73/24/634537324.db2.gz LMRHNEHMWBGHBR-UHFFFAOYSA-N 1 2 228.259 0.713 20 30 BCEDLO C=CC[N@@H+]1C[C@@H](NC(=O)c2ncn[nH]2)C(C)(C)C1 ZINC000977364067 634537646 /nfs/dbraw/zinc/53/76/46/634537646.db2.gz PCSBONJJFPVILZ-SECBINFHSA-N 1 2 249.318 0.431 20 30 BCEDLO C=CC[N@H+]1C[C@@H](NC(=O)c2ncn[nH]2)C(C)(C)C1 ZINC000977364067 634537648 /nfs/dbraw/zinc/53/76/48/634537648.db2.gz PCSBONJJFPVILZ-SECBINFHSA-N 1 2 249.318 0.431 20 30 BCEDLO C=CC[N@@H+]1C[C@@H](NC(=O)c2nc[nH]n2)C(C)(C)C1 ZINC000977364067 634537652 /nfs/dbraw/zinc/53/76/52/634537652.db2.gz PCSBONJJFPVILZ-SECBINFHSA-N 1 2 249.318 0.431 20 30 BCEDLO C=CC[N@H+]1C[C@@H](NC(=O)c2nc[nH]n2)C(C)(C)C1 ZINC000977364067 634537655 /nfs/dbraw/zinc/53/76/55/634537655.db2.gz PCSBONJJFPVILZ-SECBINFHSA-N 1 2 249.318 0.431 20 30 BCEDLO CCN(C[C@H](C)C#N)C(=O)C[N@@H+]1CC[C@@H]1CO ZINC000934027686 631621111 /nfs/dbraw/zinc/62/11/11/631621111.db2.gz RBOSBLXPKUESCS-GHMZBOCLSA-N 1 2 239.319 0.061 20 30 BCEDLO CCN(C[C@H](C)C#N)C(=O)C[N@H+]1CC[C@@H]1CO ZINC000934027686 631621114 /nfs/dbraw/zinc/62/11/14/631621114.db2.gz RBOSBLXPKUESCS-GHMZBOCLSA-N 1 2 239.319 0.061 20 30 BCEDLO C#CCCCC(=O)NCc1c[nH+]cn1C ZINC000291534463 631739717 /nfs/dbraw/zinc/73/97/17/631739717.db2.gz WQDBKBHAHCIXGE-UHFFFAOYSA-N 1 2 205.261 0.840 20 30 BCEDLO C#CC[NH2+][C@H]1C[C@@H](NC(=O)c2[nH]ncc2F)C1 ZINC001022667533 631750093 /nfs/dbraw/zinc/75/00/93/631750093.db2.gz BARWUEJFGWBQDO-OCAPTIKFSA-N 1 2 236.250 0.032 20 30 BCEDLO CC#CC[N@@H+]1CCO[C@]2(CCN(C(C)=O)C2)C1 ZINC000972200933 631867771 /nfs/dbraw/zinc/86/77/71/631867771.db2.gz JZHYWFNGBXXDLZ-CYBMUJFWSA-N 1 2 236.315 0.333 20 30 BCEDLO CC#CC[N@H+]1CCO[C@]2(CCN(C(C)=O)C2)C1 ZINC000972200933 631867776 /nfs/dbraw/zinc/86/77/76/631867776.db2.gz JZHYWFNGBXXDLZ-CYBMUJFWSA-N 1 2 236.315 0.333 20 30 BCEDLO COC(=O)[C@@H]1CCC[N@@H+]1CCO[C@@H](C)C#N ZINC000309133946 631902800 /nfs/dbraw/zinc/90/28/00/631902800.db2.gz JRNCYBFMEIYSGG-UWVGGRQHSA-N 1 2 226.276 0.552 20 30 BCEDLO COC(=O)[C@@H]1CCC[N@H+]1CCO[C@@H](C)C#N ZINC000309133946 631902808 /nfs/dbraw/zinc/90/28/08/631902808.db2.gz JRNCYBFMEIYSGG-UWVGGRQHSA-N 1 2 226.276 0.552 20 30 BCEDLO C#CCOCCC(=O)NCCc1[nH]cc[nH+]1 ZINC000178902318 632401012 /nfs/dbraw/zinc/40/10/12/632401012.db2.gz KMBFFOBUIXTIDR-UHFFFAOYSA-N 1 2 221.260 0.108 20 30 BCEDLO C=C[C@H](O)C(=O)OCc1cc[nH+]c(N)c1 ZINC000308915205 632424590 /nfs/dbraw/zinc/42/45/90/632424590.db2.gz GZSUCNBTDDQHFY-QMMMGPOBSA-N 1 2 208.217 0.254 20 30 BCEDLO C=CCn1cc(C[NH2+][C@@H]2C(=O)NCC2(C)C)nn1 ZINC000926612424 632670862 /nfs/dbraw/zinc/67/08/62/632670862.db2.gz ABOHLZMGAQDJNY-SNVBAGLBSA-N 1 2 249.318 0.078 20 30 BCEDLO C=CC[N@@H+]1CCCC[C@@H]1CNC(=O)c1cnn[nH]1 ZINC001024522616 632758776 /nfs/dbraw/zinc/75/87/76/632758776.db2.gz HGNJCSDUSPBJBK-SNVBAGLBSA-N 1 2 249.318 0.575 20 30 BCEDLO C=CC[N@H+]1CCCC[C@@H]1CNC(=O)c1cnn[nH]1 ZINC001024522616 632758779 /nfs/dbraw/zinc/75/87/79/632758779.db2.gz HGNJCSDUSPBJBK-SNVBAGLBSA-N 1 2 249.318 0.575 20 30 BCEDLO C[C@H]1C[NH+](CC[N+](=O)[O-])C[C@H](C)N1CC#N ZINC000930827636 634125384 /nfs/dbraw/zinc/12/53/84/634125384.db2.gz GFTFSLJUTACMKJ-UWVGGRQHSA-N 1 2 226.280 0.181 20 30 BCEDLO CO[C@H]1CC(=O)N(C[NH+]2CCC(C#N)CC2)C1 ZINC000189107987 634164814 /nfs/dbraw/zinc/16/48/14/634164814.db2.gz HGWZMFAPRKVLLR-NSHDSACASA-N 1 2 237.303 0.427 20 30 BCEDLO C=CC[NH+]1CCN(C(=O)[C@@H](OC)C(C)C)CC1 ZINC000950039382 635238668 /nfs/dbraw/zinc/23/86/68/635238668.db2.gz XZICCAKJKASHIR-LBPRGKRZSA-N 1 2 240.347 0.988 20 30 BCEDLO C[N@H+](CCC(C)(C)C#N)CCS(C)(=O)=O ZINC000094298616 635276751 /nfs/dbraw/zinc/27/67/51/635276751.db2.gz NAPJDZCLWUIJSC-UHFFFAOYSA-N 1 2 232.349 0.903 20 30 BCEDLO C[N@@H+](CCC(C)(C)C#N)CCS(C)(=O)=O ZINC000094298616 635276760 /nfs/dbraw/zinc/27/67/60/635276760.db2.gz NAPJDZCLWUIJSC-UHFFFAOYSA-N 1 2 232.349 0.903 20 30 BCEDLO C#CC[N@H+]1CCCN(C(=O)c2cnco2)CC1 ZINC000981712666 635388796 /nfs/dbraw/zinc/38/87/96/635388796.db2.gz MTJJGRJLZHMQTP-UHFFFAOYSA-N 1 2 233.271 0.456 20 30 BCEDLO C#CC[N@@H+]1CCCN(C(=O)c2cnco2)CC1 ZINC000981712666 635388803 /nfs/dbraw/zinc/38/88/03/635388803.db2.gz MTJJGRJLZHMQTP-UHFFFAOYSA-N 1 2 233.271 0.456 20 30 BCEDLO N#CC[C@H](NC(=O)Cc1[nH]cc[nH+]1)C(F)(F)F ZINC000928802681 636367684 /nfs/dbraw/zinc/36/76/84/636367684.db2.gz IPETWDJZVOUJMO-LURJTMIESA-N 1 2 246.192 0.913 20 30 BCEDLO C[C@H]1[C@@H](NCC#N)CCN1C(=O)Cc1c[nH+]c[nH]1 ZINC000987072001 636622698 /nfs/dbraw/zinc/62/26/98/636622698.db2.gz ZDOBFRKLLYUIJZ-ONGXEEELSA-N 1 2 247.302 0.055 20 30 BCEDLO C=CC[N@@H+]1CCCN(C(=O)Cc2ncn[nH]2)CC1 ZINC000989439534 636835738 /nfs/dbraw/zinc/83/57/38/636835738.db2.gz OPSJPYNZWPAJJU-UHFFFAOYSA-N 1 2 249.318 0.068 20 30 BCEDLO C=CC[N@H+]1CCCN(C(=O)Cc2ncn[nH]2)CC1 ZINC000989439534 636835740 /nfs/dbraw/zinc/83/57/40/636835740.db2.gz OPSJPYNZWPAJJU-UHFFFAOYSA-N 1 2 249.318 0.068 20 30 BCEDLO CC#CCCCC(=O)N[C@@H](CO)c1c[nH+]cn1C ZINC000898889593 637063549 /nfs/dbraw/zinc/06/35/49/637063549.db2.gz PKBCXFCNAVXHBJ-NSHDSACASA-N 1 2 249.314 0.763 20 30 BCEDLO CC[C@](C)(C#N)NC(=O)Cc1c[nH]c[nH+]1 ZINC000900464477 637186062 /nfs/dbraw/zinc/18/60/62/637186062.db2.gz NNJOKNWPQPBQQC-SNVBAGLBSA-N 1 2 206.249 0.761 20 30 BCEDLO C=CCNC(=O)N[C@@H](CC)C[NH+]1CCOCC1 ZINC000905145916 637654201 /nfs/dbraw/zinc/65/42/01/637654201.db2.gz RVNXEYRDDGATEY-NSHDSACASA-N 1 2 241.335 0.582 20 30 BCEDLO C=CC[C@H]([NH2+]C[C@]1(OC)CCOC1)C(=O)OC ZINC000905764277 637918360 /nfs/dbraw/zinc/91/83/60/637918360.db2.gz HBXAINAGINSOLI-CMPLNLGQSA-N 1 2 243.303 0.499 20 30 BCEDLO C=CC[C@@H]([NH2+]C[C@@]1(OC)CCOC1)C(=O)OC ZINC000905764279 637918664 /nfs/dbraw/zinc/91/86/64/637918664.db2.gz HBXAINAGINSOLI-PWSUYJOCSA-N 1 2 243.303 0.499 20 30 BCEDLO C=CC[C@@H](NCc1c[nH+]cn1C)C(=O)OC ZINC000905767635 637922902 /nfs/dbraw/zinc/92/29/02/637922902.db2.gz NGKPXZQPDKSZDC-SNVBAGLBSA-N 1 2 223.276 0.627 20 30 BCEDLO C=C[C@@](C)(O)c1cn(Cc2ccc(N)[nH+]c2)nn1 ZINC000905818008 637944404 /nfs/dbraw/zinc/94/44/04/637944404.db2.gz ZCTXTNRGRAOBFY-GFCCVEGCSA-N 1 2 245.286 0.697 20 30 BCEDLO CC[C@@H](CC#N)NC(=O)Cc1c[nH]c[nH+]1 ZINC000907388046 638370887 /nfs/dbraw/zinc/37/08/87/638370887.db2.gz LOPNAFMNTNCKJX-QMMMGPOBSA-N 1 2 206.249 0.761 20 30 BCEDLO C=CCN(CCOC)C(=O)Cc1c[nH+]c[nH]1 ZINC000907700281 638450226 /nfs/dbraw/zinc/45/02/26/638450226.db2.gz VAAISVFZRBAVDC-UHFFFAOYSA-N 1 2 223.276 0.613 20 30 BCEDLO C#C[C@H](CCC)NC(=O)Cc1c[nH]c[nH+]1 ZINC000907706618 638451302 /nfs/dbraw/zinc/45/13/02/638451302.db2.gz FEVZPZYPRVFDMQ-SECBINFHSA-N 1 2 205.261 0.870 20 30 BCEDLO C/C(=C/C(=O)NCCC#N)C[NH+]1CCOCC1 ZINC000907803279 638470374 /nfs/dbraw/zinc/47/03/74/638470374.db2.gz IATYCCULXOADOV-LUAWRHEFSA-N 1 2 237.303 0.295 20 30 BCEDLO C#CCN(CC#N)C(=O)CNc1cccc[nH+]1 ZINC000907979616 638534366 /nfs/dbraw/zinc/53/43/66/638534366.db2.gz KYIRWEWACJKBCB-UHFFFAOYSA-N 1 2 228.255 0.479 20 30 BCEDLO CC[C@@H](C)[N@@H+](CC(=O)OC)C[C@H](O)CC#N ZINC000930308735 639697199 /nfs/dbraw/zinc/69/71/99/639697199.db2.gz MZHWYUYQXHEATR-NXEZZACHSA-N 1 2 228.292 0.534 20 30 BCEDLO CC[C@@H](C)[N@H+](CC(=O)OC)C[C@H](O)CC#N ZINC000930308735 639697203 /nfs/dbraw/zinc/69/72/03/639697203.db2.gz MZHWYUYQXHEATR-NXEZZACHSA-N 1 2 228.292 0.534 20 30 BCEDLO COC(=O)[C@H](CC(C)C)[N@H+](C)C[C@H](O)CC#N ZINC000930557493 639810642 /nfs/dbraw/zinc/81/06/42/639810642.db2.gz BQHFLHFWIXFZLZ-MNOVXSKESA-N 1 2 242.319 0.780 20 30 BCEDLO COC(=O)[C@H](CC(C)C)[N@@H+](C)C[C@H](O)CC#N ZINC000930557493 639810643 /nfs/dbraw/zinc/81/06/43/639810643.db2.gz BQHFLHFWIXFZLZ-MNOVXSKESA-N 1 2 242.319 0.780 20 30 BCEDLO C=C[C@@H](C)ONC(=O)C1CN(C)CC[N@H+](C)C1 ZINC000911903313 639885261 /nfs/dbraw/zinc/88/52/61/639885261.db2.gz RSDSVROSDQLSAN-SNVBAGLBSA-N 1 2 241.335 0.102 20 30 BCEDLO C=C[C@@H](C)ONC(=O)C1CN(C)CC[N@@H+](C)C1 ZINC000911903313 639885263 /nfs/dbraw/zinc/88/52/63/639885263.db2.gz RSDSVROSDQLSAN-SNVBAGLBSA-N 1 2 241.335 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HJEMZTRTSHPGEG-VIFPVBQESA-N 1 2 235.711 0.795 20 30 BCEDLO C=C[C@@](C)(CC)C(=O)N1CC[N@H+](C)[C@H](CO)C1 ZINC000913544869 640392670 /nfs/dbraw/zinc/39/26/70/640392670.db2.gz OIDONNQZMCXAHF-AAEUAGOBSA-N 1 2 240.347 0.724 20 30 BCEDLO C=C[C@@](C)(CC)C(=O)N1CC[N@@H+](C)[C@H](CO)C1 ZINC000913544869 640392676 /nfs/dbraw/zinc/39/26/76/640392676.db2.gz OIDONNQZMCXAHF-AAEUAGOBSA-N 1 2 240.347 0.724 20 30 BCEDLO C=CC(C)(C)C(=O)N1CC[N@@H+](C)[C@H](CO)C1 ZINC000913542195 640393488 /nfs/dbraw/zinc/39/34/88/640393488.db2.gz FCLRFCOOQMMDGV-JTQLQIEISA-N 1 2 226.320 0.334 20 30 BCEDLO C=CC(C)(C)C(=O)N1CC[N@H+](C)[C@H](CO)C1 ZINC000913542195 640393493 /nfs/dbraw/zinc/39/34/93/640393493.db2.gz FCLRFCOOQMMDGV-JTQLQIEISA-N 1 2 226.320 0.334 20 30 BCEDLO C=CCNC(=O)C[NH2+][C@H](c1ncccn1)C1CC1 ZINC000932365651 640501423 /nfs/dbraw/zinc/50/14/23/640501423.db2.gz XUPYJEFDLRAURX-LBPRGKRZSA-N 1 2 246.314 0.820 20 30 BCEDLO C#CC[N@H+](Cc1cc(=O)n2[nH]ccc2n1)C(C)C ZINC000932387253 640515058 /nfs/dbraw/zinc/51/50/58/640515058.db2.gz CYMIJSSAJGZIIW-UHFFFAOYSA-N 1 2 244.298 0.866 20 30 BCEDLO C#CC[N@@H+](Cc1cc(=O)n2[nH]ccc2n1)C(C)C ZINC000932387253 640515063 /nfs/dbraw/zinc/51/50/63/640515063.db2.gz CYMIJSSAJGZIIW-UHFFFAOYSA-N 1 2 244.298 0.866 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)[C@@H]2CCCO2)C1 ZINC001030086704 640585289 /nfs/dbraw/zinc/58/52/89/640585289.db2.gz FKBIGLQTZITXNB-NSHDSACASA-N 1 2 224.304 0.542 20 30 BCEDLO C=CC[NH+]1CC(NC(=O)C[C@H]2CCCO2)C1 ZINC001030116163 640607902 /nfs/dbraw/zinc/60/79/02/640607902.db2.gz YRYZRWUOSUESQD-LLVKDONJSA-N 1 2 224.304 0.542 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)[C@@H](C)n2cccn2)C1 ZINC001030118514 640610795 /nfs/dbraw/zinc/61/07/95/640610795.db2.gz LLPQDZRYVVOQMZ-LLVKDONJSA-N 1 2 246.314 0.268 20 30 BCEDLO C=CCC[NH+]1CC(NC(=O)c2cnsn2)C1 ZINC001030127216 640619592 /nfs/dbraw/zinc/61/95/92/640619592.db2.gz IYRGRBBUBLIMHC-UHFFFAOYSA-N 1 2 238.316 0.528 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)C[C@@H]2CCOC2)C1 ZINC001030176731 640660096 /nfs/dbraw/zinc/66/00/96/640660096.db2.gz ZXYNXVYMBVKZJY-NSHDSACASA-N 1 2 236.315 0.237 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)C2CC=CC2)C1 ZINC001030175354 640661042 /nfs/dbraw/zinc/66/10/42/640661042.db2.gz OPJMKTRUAYKSDX-UHFFFAOYSA-N 1 2 218.300 0.776 20 30 BCEDLO CC[NH+]1CC(NC(=O)c2cc(C#N)c[nH]2)C1 ZINC001030193853 640671850 /nfs/dbraw/zinc/67/18/50/640671850.db2.gz BVRLZJCHWNLDGQ-UHFFFAOYSA-N 1 2 218.260 0.320 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)[C@@H]2CCCCO2)C1 ZINC001030216942 640689854 /nfs/dbraw/zinc/68/98/54/640689854.db2.gz AQJLLLJOCNHVKQ-LBPRGKRZSA-N 1 2 236.315 0.379 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@H+](C)Cc1cccc(=O)[nH]1 ZINC000933395316 640714014 /nfs/dbraw/zinc/71/40/14/640714014.db2.gz HDZMADULIORUNA-JTQLQIEISA-N 1 2 249.314 0.910 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@@H+](C)Cc1cccc(=O)[nH]1 ZINC000933395316 640714018 /nfs/dbraw/zinc/71/40/18/640714018.db2.gz HDZMADULIORUNA-JTQLQIEISA-N 1 2 249.314 0.910 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2n[nH]cc2C)C1 ZINC001030288975 640733368 /nfs/dbraw/zinc/73/33/68/640733368.db2.gz OTWBVHGELOHYGB-UHFFFAOYSA-N 1 2 232.287 0.155 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)Cc2nnc(C)[nH]2)C1 ZINC001030289972 640734362 /nfs/dbraw/zinc/73/43/62/640734362.db2.gz PJXNSCSQHUAFBO-UHFFFAOYSA-N 1 2 249.318 0.032 20 30 BCEDLO CC(=O)C[NH+]1CCC2(CC1)CC(=O)C=CO2 ZINC000933645390 640737063 /nfs/dbraw/zinc/73/70/63/640737063.db2.gz NWOCEOVYWUPWMM-UHFFFAOYSA-N 1 2 223.272 0.913 20 30 BCEDLO C#CC[N@H+]1CCC[C@H](NC(=O)CCC(C)=O)C1 ZINC000923594420 640835011 /nfs/dbraw/zinc/83/50/11/640835011.db2.gz JZSRYVBESYMWDD-LBPRGKRZSA-N 1 2 236.315 0.569 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H](NC(=O)CCC(C)=O)C1 ZINC000923594420 640835013 /nfs/dbraw/zinc/83/50/13/640835013.db2.gz JZSRYVBESYMWDD-LBPRGKRZSA-N 1 2 236.315 0.569 20 30 BCEDLO C=C(C)CC[NH+]1CC(NC(=O)c2cn[nH]n2)C1 ZINC001030601074 640949119 /nfs/dbraw/zinc/94/91/19/640949119.db2.gz XZMZDECUAHZEDX-UHFFFAOYSA-N 1 2 235.291 0.185 20 30 BCEDLO C=C(C)CC[NH+]1CC(NC(=O)c2cnn[nH]2)C1 ZINC001030601074 640949123 /nfs/dbraw/zinc/94/91/23/640949123.db2.gz XZMZDECUAHZEDX-UHFFFAOYSA-N 1 2 235.291 0.185 20 30 BCEDLO C=C(Cl)C[NH2+][C@@](C)(Cn1cccn1)C(N)=O ZINC000934219744 641104851 /nfs/dbraw/zinc/10/48/51/641104851.db2.gz LZZLMNHORFZKQF-JTQLQIEISA-N 1 2 242.710 0.469 20 30 BCEDLO C[C@H](CC#N)[NH2+]C[C@@H]1CCCS1(=O)=O ZINC000087971495 641199682 /nfs/dbraw/zinc/19/96/82/641199682.db2.gz RKYCQSIMWXDTMO-BDAKNGLRSA-N 1 2 216.306 0.455 20 30 BCEDLO C=CC[NH+]1CC(NC(=O)Cc2ccc(=O)[nH]c2)C1 ZINC001030692822 641254983 /nfs/dbraw/zinc/25/49/83/641254983.db2.gz FZHLYOBDVLPOIB-UHFFFAOYSA-N 1 2 247.298 0.316 20 30 BCEDLO C#CC[N@H+]1CCC[C@H](NC(=O)C(F)F)C1 ZINC000923595898 641403168 /nfs/dbraw/zinc/40/31/68/641403168.db2.gz BXOWKZAEVLHIBD-QMMMGPOBSA-N 1 2 216.231 0.465 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H](NC(=O)C(F)F)C1 ZINC000923595898 641403170 /nfs/dbraw/zinc/40/31/70/641403170.db2.gz BXOWKZAEVLHIBD-QMMMGPOBSA-N 1 2 216.231 0.465 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)C[C@H]2C[C@@H]2C)C1 ZINC001030901937 641409877 /nfs/dbraw/zinc/40/98/77/641409877.db2.gz JDLJNKFAOWWVBM-WDEREUQCSA-N 1 2 220.316 0.856 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)Nn1nnc(C)c1C ZINC000914017930 641545193 /nfs/dbraw/zinc/54/51/93/641545193.db2.gz RFKJHBGSBQTOTI-NSHDSACASA-N 1 2 247.302 0.063 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)Nn1nnc(C)c1C ZINC000914017930 641545198 /nfs/dbraw/zinc/54/51/98/641545198.db2.gz RFKJHBGSBQTOTI-NSHDSACASA-N 1 2 247.302 0.063 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)C1 ZINC001030984888 641564514 /nfs/dbraw/zinc/56/45/14/641564514.db2.gz OTIWHRROFHKLEB-UPJWGTAASA-N 1 2 248.326 0.378 20 30 BCEDLO N#CCN1CCN(C(=O)CCc2c[nH]c[nH+]2)CC1 ZINC000948671987 641818631 /nfs/dbraw/zinc/81/86/31/641818631.db2.gz YKCDTQNRXUQSOL-UHFFFAOYSA-N 1 2 247.302 0.010 20 30 BCEDLO N#CCN1CCN(C(=O)CCc2c[nH+]c[nH]2)CC1 ZINC000948671987 641818636 /nfs/dbraw/zinc/81/86/36/641818636.db2.gz YKCDTQNRXUQSOL-UHFFFAOYSA-N 1 2 247.302 0.010 20 30 BCEDLO C=CC[NH+]1CCN(C(=O)Cc2cnc(C)o2)CC1 ZINC000948730441 641820698 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/nfs/dbraw/zinc/83/40/55/642834055.db2.gz OASYDOMWRTVKFC-VIFPVBQESA-N 1 2 235.291 0.185 20 30 BCEDLO C#CC[N@H+]1CC[C@H](NC(=O)c2cnc(C)s2)C1 ZINC001010352296 642859334 /nfs/dbraw/zinc/85/93/34/642859334.db2.gz FHLYMSLYKGMEEZ-JTQLQIEISA-N 1 2 249.339 0.889 20 30 BCEDLO C#CC[N@@H+]1CC[C@H](NC(=O)c2cnc(C)s2)C1 ZINC001010352296 642859338 /nfs/dbraw/zinc/85/93/38/642859338.db2.gz FHLYMSLYKGMEEZ-JTQLQIEISA-N 1 2 249.339 0.889 20 30 BCEDLO C#CC[N@@H+]1CC[C@H](NC(=O)Cn2cc[nH+]c2C)C1 ZINC001016259746 642951755 /nfs/dbraw/zinc/95/17/55/642951755.db2.gz WMKBQRBEPUUIQK-LBPRGKRZSA-N 1 2 246.314 0.015 20 30 BCEDLO C#CC[N@H+]1CC[C@H](NC(=O)Cn2ccnc2C)C1 ZINC001016259746 642951756 /nfs/dbraw/zinc/95/17/56/642951756.db2.gz WMKBQRBEPUUIQK-LBPRGKRZSA-N 1 2 246.314 0.015 20 30 BCEDLO C#CC[N@H+]1C[C@H]2CC[C@@H](C1)N2C(=O)CC ZINC001017274726 642970529 /nfs/dbraw/zinc/97/05/29/642970529.db2.gz JUPWXIYLJGMNLL-PHIMTYICSA-N 1 2 206.289 0.705 20 30 BCEDLO C#CC[N@@H+]1C[C@H]2CC[C@@H](C1)N2C(=O)CC ZINC001017274726 642970536 /nfs/dbraw/zinc/97/05/36/642970536.db2.gz JUPWXIYLJGMNLL-PHIMTYICSA-N 1 2 206.289 0.705 20 30 BCEDLO C#CC[N@H+]1C[C@H]2CC[C@@H](C1)N2C(=O)[C@@H](C)C#N ZINC001017421173 642971300 /nfs/dbraw/zinc/97/13/00/642971300.db2.gz CYZSFNUHKALYJC-SDDRHHMPSA-N 1 2 231.299 0.454 20 30 BCEDLO C#CC[N@@H+]1C[C@H]2CC[C@@H](C1)N2C(=O)[C@@H](C)C#N ZINC001017421173 642971308 /nfs/dbraw/zinc/97/13/08/642971308.db2.gz CYZSFNUHKALYJC-SDDRHHMPSA-N 1 2 231.299 0.454 20 30 BCEDLO C#CC[N@H+]1C[C@H]2CC[C@@H](C1)N2C(=O)[C@H](C)C#N ZINC001017421174 642972174 /nfs/dbraw/zinc/97/21/74/642972174.db2.gz CYZSFNUHKALYJC-UTUOFQBUSA-N 1 2 231.299 0.454 20 30 BCEDLO C#CC[N@@H+]1C[C@H]2CC[C@@H](C1)N2C(=O)[C@H](C)C#N ZINC001017421174 642972179 /nfs/dbraw/zinc/97/21/79/642972179.db2.gz CYZSFNUHKALYJC-UTUOFQBUSA-N 1 2 231.299 0.454 20 30 BCEDLO CCOC(=O)C[N@H+](CCO[C@H](C)C#N)C1CC1 ZINC000304228002 643091705 /nfs/dbraw/zinc/09/17/05/643091705.db2.gz JTYSIYLTJWMBAG-SNVBAGLBSA-N 1 2 240.303 0.943 20 30 BCEDLO CCOC(=O)C[N@@H+](CCO[C@H](C)C#N)C1CC1 ZINC000304228002 643091708 /nfs/dbraw/zinc/09/17/08/643091708.db2.gz JTYSIYLTJWMBAG-SNVBAGLBSA-N 1 2 240.303 0.943 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cccn1C ZINC001032284355 643445489 /nfs/dbraw/zinc/44/54/89/643445489.db2.gz QXKAJDZBAGDCQX-RYUDHWBXSA-N 1 2 243.310 0.557 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cccn1C ZINC001032284355 643445492 /nfs/dbraw/zinc/44/54/92/643445492.db2.gz QXKAJDZBAGDCQX-RYUDHWBXSA-N 1 2 243.310 0.557 20 30 BCEDLO CC#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1CCOC1 ZINC001032309037 643485902 /nfs/dbraw/zinc/48/59/02/643485902.db2.gz QBZFTCIKKNKHPU-AVGNSLFASA-N 1 2 248.326 0.331 20 30 BCEDLO CC#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1CCOC1 ZINC001032309037 643485904 /nfs/dbraw/zinc/48/59/04/643485904.db2.gz QBZFTCIKKNKHPU-AVGNSLFASA-N 1 2 248.326 0.331 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)C1=COCCC1 ZINC001032308696 643486791 /nfs/dbraw/zinc/48/67/91/643486791.db2.gz JHXDGKHLCORXAZ-STQMWFEESA-N 1 2 246.310 0.599 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)C1=COCCC1 ZINC001032308696 643486795 /nfs/dbraw/zinc/48/67/95/643486795.db2.gz JHXDGKHLCORXAZ-STQMWFEESA-N 1 2 246.310 0.599 20 30 BCEDLO CNC(=O)CO[NH+]=C(N)c1ccccc1 ZINC000073589945 643692162 /nfs/dbraw/zinc/69/21/62/643692162.db2.gz LQACAFUZIHACRP-UHFFFAOYSA-N 1 2 207.233 0.070 20 30 BCEDLO N#CCN1CCC(NC(=O)Cc2c[nH]c[nH+]2)CC1 ZINC001003700843 643916906 /nfs/dbraw/zinc/91/69/06/643916906.db2.gz HTZVWQLAAWTYSQ-UHFFFAOYSA-N 1 2 247.302 0.056 20 30 BCEDLO N#CCSCC(=O)OCc1ccc[nH+]c1N ZINC000922322710 643969660 /nfs/dbraw/zinc/96/96/60/643969660.db2.gz PFUZVHDXDHLMQX-UHFFFAOYSA-N 1 2 237.284 0.964 20 30 BCEDLO C#CCOCCC(=O)OCc1ccc[nH+]c1N ZINC000922561089 644021176 /nfs/dbraw/zinc/02/11/76/644021176.db2.gz VLZHYXQTWQHZSA-UHFFFAOYSA-N 1 2 234.255 0.747 20 30 BCEDLO C#CCO[C@H](C)C(=O)OCc1ccc[nH+]c1N ZINC000922774264 644090997 /nfs/dbraw/zinc/09/09/97/644090997.db2.gz YSCPAALCTIZUEK-SECBINFHSA-N 1 2 234.255 0.745 20 30 BCEDLO C#CCO[C@@H](C)C(=O)OCc1ccc(N)[nH+]c1 ZINC000922773857 644092941 /nfs/dbraw/zinc/09/29/41/644092941.db2.gz OKFAETJJIJTIHX-VIFPVBQESA-N 1 2 234.255 0.745 20 30 BCEDLO C=C(C)C[NH+]1CCN(C(=O)c2cnon2)CC1 ZINC000952331784 644374544 /nfs/dbraw/zinc/37/45/44/644374544.db2.gz GOTDCZZKYARTBD-UHFFFAOYSA-N 1 2 236.275 0.404 20 30 BCEDLO C#CC[N@H+]1CCC[C@H](NC(=O)c2nonc2C)C1 ZINC000923574057 644513131 /nfs/dbraw/zinc/51/31/31/644513131.db2.gz DEVCZAZLQZJROP-JTQLQIEISA-N 1 2 248.286 0.205 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H](NC(=O)c2nonc2C)C1 ZINC000923574057 644513144 /nfs/dbraw/zinc/51/31/44/644513144.db2.gz DEVCZAZLQZJROP-JTQLQIEISA-N 1 2 248.286 0.205 20 30 BCEDLO C=CC[NH+]1CCN(C(=O)c2cn(CC)cn2)CC1 ZINC000957351130 644721706 /nfs/dbraw/zinc/72/17/06/644721706.db2.gz IIRJHHOOMDJUEH-UHFFFAOYSA-N 1 2 248.330 0.847 20 30 BCEDLO CC[C@@H]1C(=O)NCC[N@H+]1CCO[C@@H](C)C#N ZINC000304240851 644880465 /nfs/dbraw/zinc/88/04/65/644880465.db2.gz NTCRGZHLVGKMOR-VHSXEESVSA-N 1 2 225.292 0.125 20 30 BCEDLO CC[C@@H]1C(=O)NCC[N@@H+]1CCO[C@@H](C)C#N ZINC000304240851 644880468 /nfs/dbraw/zinc/88/04/68/644880468.db2.gz NTCRGZHLVGKMOR-VHSXEESVSA-N 1 2 225.292 0.125 20 30 BCEDLO CON=CC(=O)N1CC(Oc2cc[nH+]cc2)C1 ZINC000809661356 644895107 /nfs/dbraw/zinc/89/51/07/644895107.db2.gz BGQBFHKURRTAGJ-UHFFFAOYSA-N 1 2 235.243 0.303 20 30 BCEDLO C=CCCc1noc(C[NH2+]CCOC)n1 ZINC000843238741 645273144 /nfs/dbraw/zinc/27/31/44/645273144.db2.gz XJCHPHGKCRXXGY-UHFFFAOYSA-N 1 2 211.265 0.924 20 30 BCEDLO C#C[C@@H]1CCC[N@H+](Cc2nnc3n2CCOC3)C1 ZINC000847018304 645418082 /nfs/dbraw/zinc/41/80/82/645418082.db2.gz IYWZOEALCXDVCD-LLVKDONJSA-N 1 2 246.314 0.654 20 30 BCEDLO C#C[C@@H]1CCC[N@@H+](Cc2nnc3n2CCOC3)C1 ZINC000847018304 645418084 /nfs/dbraw/zinc/41/80/84/645418084.db2.gz IYWZOEALCXDVCD-LLVKDONJSA-N 1 2 246.314 0.654 20 30 BCEDLO CC[C@@H](C[NH+]1CCOCC1)NC(=O)[C@@H](C)C#N ZINC000928640516 645853226 /nfs/dbraw/zinc/85/32/26/645853226.db2.gz LDQUWKOSUJKINL-QWRGUYRKSA-N 1 2 239.319 0.373 20 30 BCEDLO COCC[N@H+](CCC#N)C[C@H](O)C1(O)CCC1 ZINC000929779072 646297695 /nfs/dbraw/zinc/29/76/95/646297695.db2.gz KMZHATRNUSJIAK-NSHDSACASA-N 1 2 242.319 0.124 20 30 BCEDLO COCC[N@@H+](CCC#N)C[C@H](O)C1(O)CCC1 ZINC000929779072 646297700 /nfs/dbraw/zinc/29/77/00/646297700.db2.gz KMZHATRNUSJIAK-NSHDSACASA-N 1 2 242.319 0.124 20 30 BCEDLO C=C(C[NH+](C)C)C(=O)N=S1(=O)CCCC1 ZINC000925912180 646539989 /nfs/dbraw/zinc/53/99/89/646539989.db2.gz RIRUKYLZBHZYCV-UHFFFAOYSA-N 1 2 230.333 0.893 20 30 BCEDLO Cc1nn(C)c(N)c1C=[NH+]NCC(F)(F)F ZINC000382376522 711551607 /nfs/dbraw/zinc/55/16/07/711551607.db2.gz ICBJDJBVMQDRTE-UHFFFAOYSA-N 1 2 235.213 0.797 20 30 BCEDLO CC(C)[N@H+](CC(N)=O)Cc1cncc(C#N)c1 ZINC000721515443 711586267 /nfs/dbraw/zinc/58/62/67/711586267.db2.gz FWIOPICWFFECAN-UHFFFAOYSA-N 1 2 232.287 0.649 20 30 BCEDLO CC(C)[N@@H+](CC(N)=O)Cc1cncc(C#N)c1 ZINC000721515443 711586270 /nfs/dbraw/zinc/58/62/70/711586270.db2.gz FWIOPICWFFECAN-UHFFFAOYSA-N 1 2 232.287 0.649 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1CCO[C@H](CCF)C1 ZINC000700598522 711999511 /nfs/dbraw/zinc/99/95/11/711999511.db2.gz VXXXECNGNCBPLT-GHMZBOCLSA-N 1 2 230.283 0.975 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1CCO[C@H](CCF)C1 ZINC000700598522 711999513 /nfs/dbraw/zinc/99/95/13/711999513.db2.gz VXXXECNGNCBPLT-GHMZBOCLSA-N 1 2 230.283 0.975 20 30 BCEDLO C=CC[N@@H+]1CCO[C@@H](CNC(=O)C2CCC2)C1 ZINC001035266244 712123494 /nfs/dbraw/zinc/12/34/94/712123494.db2.gz OLDDTZAODATWEP-LBPRGKRZSA-N 1 2 238.331 0.790 20 30 BCEDLO C=CC[N@H+]1CCO[C@@H](CNC(=O)C2CCC2)C1 ZINC001035266244 712123495 /nfs/dbraw/zinc/12/34/95/712123495.db2.gz OLDDTZAODATWEP-LBPRGKRZSA-N 1 2 238.331 0.790 20 30 BCEDLO C#CCCS(=O)(=O)N1CC[N@@H+](CC)[C@@H](C)C1 ZINC000711065729 712277847 /nfs/dbraw/zinc/27/78/47/712277847.db2.gz VBKXJOJELGMTBK-NSHDSACASA-N 1 2 244.360 0.366 20 30 BCEDLO C#CCCS(=O)(=O)N1CC[N@H+](CC)[C@@H](C)C1 ZINC000711065729 712277850 /nfs/dbraw/zinc/27/78/50/712277850.db2.gz VBKXJOJELGMTBK-NSHDSACASA-N 1 2 244.360 0.366 20 30 BCEDLO COCCCO[NH+]=Cc1c(Cl)nc(N)n1C ZINC000378863236 712365047 /nfs/dbraw/zinc/36/50/47/712365047.db2.gz UZYAIHGSMYUDQY-UHFFFAOYSA-N 1 2 246.698 0.873 20 30 BCEDLO Cc1[nH+]cc(C=NN(C)[C@@H](C)CO)n1C ZINC000853366301 712613370 /nfs/dbraw/zinc/61/33/70/712613370.db2.gz IFZQRHRWUKLTEN-QMMMGPOBSA-N 1 2 210.281 0.375 20 30 BCEDLO C=CCS(=O)(=O)CC[NH2+]Cc1cnc[nH]1 ZINC000380123924 712688320 /nfs/dbraw/zinc/68/83/20/712688320.db2.gz REXKCFAXYSCMRY-UHFFFAOYSA-N 1 2 229.305 0.100 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cccnc1 ZINC001038012360 712897964 /nfs/dbraw/zinc/89/79/64/712897964.db2.gz ZDHNWRKQLFTYBP-LBPRGKRZSA-N 1 2 229.283 0.519 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cccnc1 ZINC001038012360 712897965 /nfs/dbraw/zinc/89/79/65/712897965.db2.gz ZDHNWRKQLFTYBP-LBPRGKRZSA-N 1 2 229.283 0.519 20 30 BCEDLO C=CC[N@H+]1CC[C@H]1CNC(=O)c1cc(C)on1 ZINC001038025229 712899340 /nfs/dbraw/zinc/89/93/40/712899340.db2.gz IYXGNGUHARKAKY-JTQLQIEISA-N 1 2 235.287 0.973 20 30 BCEDLO C=CC[N@@H+]1CC[C@H]1CNC(=O)c1cc(C)on1 ZINC001038025229 712899341 /nfs/dbraw/zinc/89/93/41/712899341.db2.gz IYXGNGUHARKAKY-JTQLQIEISA-N 1 2 235.287 0.973 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cn(C)cn1 ZINC001038161516 710676099 /nfs/dbraw/zinc/67/60/99/710676099.db2.gz NHNMEBPJNIXPKY-LLVKDONJSA-N 1 2 246.314 0.248 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1cn(C)cn1 ZINC001038161516 710676103 /nfs/dbraw/zinc/67/61/03/710676103.db2.gz NHNMEBPJNIXPKY-LLVKDONJSA-N 1 2 246.314 0.248 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1coc(C)n1 ZINC001038173675 710677171 /nfs/dbraw/zinc/67/71/71/710677171.db2.gz CDYWGCHMRINQGA-SNVBAGLBSA-N 1 2 233.271 0.420 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1coc(C)n1 ZINC001038173675 710677173 /nfs/dbraw/zinc/67/71/73/710677173.db2.gz CDYWGCHMRINQGA-SNVBAGLBSA-N 1 2 233.271 0.420 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1coc(C)n1 ZINC001038196741 710679355 /nfs/dbraw/zinc/67/93/55/710679355.db2.gz DTISPDKJRBBNTM-LLVKDONJSA-N 1 2 247.298 0.810 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1coc(C)n1 ZINC001038196741 710679359 /nfs/dbraw/zinc/67/93/59/710679359.db2.gz DTISPDKJRBBNTM-LLVKDONJSA-N 1 2 247.298 0.810 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1ccncc1C ZINC001038235467 710681145 /nfs/dbraw/zinc/68/11/45/710681145.db2.gz RMRXWGBXADJUHM-LBPRGKRZSA-N 1 2 243.310 0.827 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1ccncc1C ZINC001038235467 710681149 /nfs/dbraw/zinc/68/11/49/710681149.db2.gz RMRXWGBXADJUHM-LBPRGKRZSA-N 1 2 243.310 0.827 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1ccnnc1C ZINC001038461314 710687986 /nfs/dbraw/zinc/68/79/86/710687986.db2.gz DVSQLZVSKFIWBI-LLVKDONJSA-N 1 2 244.298 0.222 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccnnc1C ZINC001038461314 710687988 /nfs/dbraw/zinc/68/79/88/710687988.db2.gz DVSQLZVSKFIWBI-LLVKDONJSA-N 1 2 244.298 0.222 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1c[nH]nc1CC ZINC001038443471 710688009 /nfs/dbraw/zinc/68/80/09/710688009.db2.gz HCGSFMCMYBCCEP-JTQLQIEISA-N 1 2 246.314 0.409 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1c[nH]nc1CC ZINC001038443471 710688012 /nfs/dbraw/zinc/68/80/12/710688012.db2.gz HCGSFMCMYBCCEP-JTQLQIEISA-N 1 2 246.314 0.409 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@H]1C[C@H]2C[C@H]2C1 ZINC001038628847 710700093 /nfs/dbraw/zinc/70/00/93/710700093.db2.gz PIEUNEZJNOKYTI-MROQNXINSA-N 1 2 232.327 0.856 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@H]1C[C@H]2C[C@H]2C1 ZINC001038628847 710700099 /nfs/dbraw/zinc/70/00/99/710700099.db2.gz PIEUNEZJNOKYTI-MROQNXINSA-N 1 2 232.327 0.856 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@@H]1CC12CC2 ZINC001038746639 710703946 /nfs/dbraw/zinc/70/39/46/710703946.db2.gz RLPYPQQGTIPHMZ-MNOVXSKESA-N 1 2 218.300 0.610 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@@H]1CC12CC2 ZINC001038746639 710703947 /nfs/dbraw/zinc/70/39/47/710703947.db2.gz RLPYPQQGTIPHMZ-MNOVXSKESA-N 1 2 218.300 0.610 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1nc(C)c[nH]1 ZINC001038791666 710706514 /nfs/dbraw/zinc/70/65/14/710706514.db2.gz GKIJMODJKDBQDZ-JTQLQIEISA-N 1 2 232.287 0.155 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1nc(C)c[nH]1 ZINC001038791666 710706516 /nfs/dbraw/zinc/70/65/16/710706516.db2.gz GKIJMODJKDBQDZ-JTQLQIEISA-N 1 2 232.287 0.155 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1ccnc(C)c1 ZINC001038828960 710710959 /nfs/dbraw/zinc/71/09/59/710710959.db2.gz GZCWFFAUSVAHSE-CYBMUJFWSA-N 1 2 243.310 0.827 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccnc(C)c1 ZINC001038828960 710710961 /nfs/dbraw/zinc/71/09/61/710710961.db2.gz GZCWFFAUSVAHSE-CYBMUJFWSA-N 1 2 243.310 0.827 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cn(CC)cn1 ZINC001038920925 710714062 /nfs/dbraw/zinc/71/40/62/710714062.db2.gz HNMIGEKETSQEJM-NSHDSACASA-N 1 2 246.314 0.340 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cn(CC)cn1 ZINC001038920925 710714065 /nfs/dbraw/zinc/71/40/65/710714065.db2.gz HNMIGEKETSQEJM-NSHDSACASA-N 1 2 246.314 0.340 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cccn1CC ZINC001039020898 710718208 /nfs/dbraw/zinc/71/82/08/710718208.db2.gz ICPLMRHBFDCKEX-GFCCVEGCSA-N 1 2 245.326 0.945 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cccn1CC ZINC001039020898 710718213 /nfs/dbraw/zinc/71/82/13/710718213.db2.gz ICPLMRHBFDCKEX-GFCCVEGCSA-N 1 2 245.326 0.945 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)[C@@H]2CCCOC2)C1 ZINC001042533146 710791350 /nfs/dbraw/zinc/79/13/50/710791350.db2.gz JEMZPKONKHQQQE-LLVKDONJSA-N 1 2 238.331 0.742 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)Cc2ccon2)C1 ZINC001042556603 710791430 /nfs/dbraw/zinc/79/14/30/710791430.db2.gz LWWBZCRCNVBDHL-UHFFFAOYSA-N 1 2 247.298 0.383 20 30 BCEDLO C=C(C)C[NH+]1CC(N(C)C(=O)c2cnnn2C)C1 ZINC001042674423 710795916 /nfs/dbraw/zinc/79/59/16/710795916.db2.gz HBHIUNMBIMJUBX-UHFFFAOYSA-N 1 2 249.318 0.147 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)c2ccsn2)C1 ZINC001043037243 710802465 /nfs/dbraw/zinc/80/24/65/710802465.db2.gz FCOJKBGWBBZEBW-UHFFFAOYSA-N 1 2 249.339 0.923 20 30 BCEDLO Cc1noc([C@H](C)[NH2+]CCOCCC#N)n1 ZINC000382181075 710805311 /nfs/dbraw/zinc/80/53/11/710805311.db2.gz ZKFPHZNGFVSADI-QMMMGPOBSA-N 1 2 224.264 0.959 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)c2cc(F)c[nH]2)C1 ZINC001043371680 710805596 /nfs/dbraw/zinc/80/55/96/710805596.db2.gz BEORYNUGPXWLPB-UHFFFAOYSA-N 1 2 249.289 0.933 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)c2c[nH]nc2C)C1 ZINC001043500769 710807744 /nfs/dbraw/zinc/80/77/44/710807744.db2.gz TYAYQPWKZORIDK-UHFFFAOYSA-N 1 2 246.314 0.498 20 30 BCEDLO C=C(C)C[NH+]1CC(N(C)C(=O)Cc2ncc[nH]2)C1 ZINC001044090607 710819008 /nfs/dbraw/zinc/81/90/08/710819008.db2.gz PFMYYJQAZYXTRC-UHFFFAOYSA-N 1 2 248.330 0.671 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)c2nocc2C)C1 ZINC001044150258 710819957 /nfs/dbraw/zinc/81/99/57/710819957.db2.gz ONDXPNBFVIEDDM-UHFFFAOYSA-N 1 2 247.298 0.763 20 30 BCEDLO C=CC[N@H+]1C[C@H](NC(=O)c2nc[nH]n2)CC[C@@H]1C ZINC001071907485 711209085 /nfs/dbraw/zinc/20/90/85/711209085.db2.gz AAGSENRBZQIDDT-VHSXEESVSA-N 1 2 249.318 0.573 20 30 BCEDLO C=CC[N@@H+]1C[C@H](NC(=O)c2nc[nH]n2)CC[C@@H]1C ZINC001071907485 711209089 /nfs/dbraw/zinc/20/90/89/711209089.db2.gz AAGSENRBZQIDDT-VHSXEESVSA-N 1 2 249.318 0.573 20 30 BCEDLO C#CCNC(=O)C[NH+]1C[C@H](CC)O[C@@H](CC)C1 ZINC000398601717 711413053 /nfs/dbraw/zinc/41/30/53/711413053.db2.gz AVHYOJYBSUGPBV-RYUDHWBXSA-N 1 2 238.331 0.625 20 30 BCEDLO C=CC[N@H+]1CCO[C@H]2CCN(C(C)=O)C[C@H]21 ZINC001074115738 711441605 /nfs/dbraw/zinc/44/16/05/711441605.db2.gz QIBSCYZGIXTXAG-NEPJUHHUSA-N 1 2 224.304 0.494 20 30 BCEDLO C=CC[N@@H+]1CCO[C@H]2CCN(C(C)=O)C[C@H]21 ZINC001074115738 711441608 /nfs/dbraw/zinc/44/16/08/711441608.db2.gz QIBSCYZGIXTXAG-NEPJUHHUSA-N 1 2 224.304 0.494 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ncc[nH]1 ZINC001038232247 710678677 /nfs/dbraw/zinc/67/86/77/710678677.db2.gz UMJWJBZVYSTGNS-SNVBAGLBSA-N 1 2 232.287 0.237 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1ncc[nH]1 ZINC001038232247 710678682 /nfs/dbraw/zinc/67/86/82/710678682.db2.gz UMJWJBZVYSTGNS-SNVBAGLBSA-N 1 2 232.287 0.237 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1cnco1 ZINC001038559236 710693562 /nfs/dbraw/zinc/69/35/62/710693562.db2.gz GGSLZFYORMZWGL-JTQLQIEISA-N 1 2 233.271 0.502 20 30 BCEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1cnco1 ZINC001038559236 710693565 /nfs/dbraw/zinc/69/35/65/710693565.db2.gz GGSLZFYORMZWGL-JTQLQIEISA-N 1 2 233.271 0.502 20 30 BCEDLO C=CC[N@H+]1CC[C@@H]1CNC(=O)c1conc1C ZINC001038667423 710699230 /nfs/dbraw/zinc/69/92/30/710699230.db2.gz RQMUSTJXTLIIBH-SNVBAGLBSA-N 1 2 235.287 0.973 20 30 BCEDLO C=CC[N@@H+]1CC[C@@H]1CNC(=O)c1conc1C ZINC001038667423 710699233 /nfs/dbraw/zinc/69/92/33/710699233.db2.gz RQMUSTJXTLIIBH-SNVBAGLBSA-N 1 2 235.287 0.973 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)c2cccnc2)C1 ZINC001042414351 710780597 /nfs/dbraw/zinc/78/05/97/710780597.db2.gz HKYCDLKQHSFWMD-UHFFFAOYSA-N 1 2 243.310 0.861 20 30 BCEDLO C#CC[N@H+]1CC[C@@](C)(NC(=O)c2cncs2)C1 ZINC001046174299 710852194 /nfs/dbraw/zinc/85/21/94/710852194.db2.gz UBHGXBNEJMYLGH-GFCCVEGCSA-N 1 2 249.339 0.971 20 30 BCEDLO C#CC[N@@H+]1CC[C@@](C)(NC(=O)c2cncs2)C1 ZINC001046174299 710852199 /nfs/dbraw/zinc/85/21/99/710852199.db2.gz UBHGXBNEJMYLGH-GFCCVEGCSA-N 1 2 249.339 0.971 20 30 BCEDLO N#CC[C@H]1CCC[N@@H+]([C@@H]2CCOC2=O)C1 ZINC000397581678 711387290 /nfs/dbraw/zinc/38/72/90/711387290.db2.gz BAFPHMHAHYIGJY-NXEZZACHSA-N 1 2 208.261 0.928 20 30 BCEDLO N#CC[C@H]1CCC[N@H+]([C@@H]2CCOC2=O)C1 ZINC000397581678 711387295 /nfs/dbraw/zinc/38/72/95/711387295.db2.gz BAFPHMHAHYIGJY-NXEZZACHSA-N 1 2 208.261 0.928 20 30 BCEDLO CS(=O)(=O)CC[N@@H+]1CCC[C@@H](CC#N)C1 ZINC000397621169 711387817 /nfs/dbraw/zinc/38/78/17/711387817.db2.gz QRCXEPFCRNEZHP-JTQLQIEISA-N 1 2 230.333 0.657 20 30 BCEDLO CS(=O)(=O)CC[N@H+]1CCC[C@@H](CC#N)C1 ZINC000397621169 711387825 /nfs/dbraw/zinc/38/78/25/711387825.db2.gz QRCXEPFCRNEZHP-JTQLQIEISA-N 1 2 230.333 0.657 20 30 BCEDLO CCS(=O)(=O)C[C@@H](C)[NH2+]CC1(C#N)CC1 ZINC000309054748 711585839 /nfs/dbraw/zinc/58/58/39/711585839.db2.gz SZIUDKKEXNPHNP-SECBINFHSA-N 1 2 230.333 0.703 20 30 BCEDLO CC(=O)N[C@H]1CC[N@H+](Cc2cncc(C#N)c2)C1 ZINC000721535869 711619457 /nfs/dbraw/zinc/61/94/57/711619457.db2.gz OMOVEPCPLMMHED-ZDUSSCGKSA-N 1 2 244.298 0.664 20 30 BCEDLO CC(=O)N[C@H]1CC[N@@H+](Cc2cncc(C#N)c2)C1 ZINC000721535869 711619458 /nfs/dbraw/zinc/61/94/58/711619458.db2.gz OMOVEPCPLMMHED-ZDUSSCGKSA-N 1 2 244.298 0.664 20 30 BCEDLO CCC[N@H+](CC(=O)NC)Cc1cncc(C#N)c1 ZINC000721538793 711620051 /nfs/dbraw/zinc/62/00/51/711620051.db2.gz IYCNWQDBIHMTGD-UHFFFAOYSA-N 1 2 246.314 0.911 20 30 BCEDLO CCC[N@@H+](CC(=O)NC)Cc1cncc(C#N)c1 ZINC000721538793 711620053 /nfs/dbraw/zinc/62/00/53/711620053.db2.gz IYCNWQDBIHMTGD-UHFFFAOYSA-N 1 2 246.314 0.911 20 30 BCEDLO CCNC(=O)C[N@H+](CC)Cc1cncc(C#N)c1 ZINC000721542516 711620171 /nfs/dbraw/zinc/62/01/71/711620171.db2.gz ZXQZPXUHGYOVDL-UHFFFAOYSA-N 1 2 246.314 0.911 20 30 BCEDLO CCNC(=O)C[N@@H+](CC)Cc1cncc(C#N)c1 ZINC000721542516 711620173 /nfs/dbraw/zinc/62/01/73/711620173.db2.gz ZXQZPXUHGYOVDL-UHFFFAOYSA-N 1 2 246.314 0.911 20 30 BCEDLO CN1CC[C@@H]([N@H+](C)Cc2cncc(C#N)c2)C1=O ZINC000721571171 711646945 /nfs/dbraw/zinc/64/69/45/711646945.db2.gz CTHDZLNXADTYEV-GFCCVEGCSA-N 1 2 244.298 0.616 20 30 BCEDLO CN1CC[C@@H]([N@@H+](C)Cc2cncc(C#N)c2)C1=O ZINC000721571171 711646948 /nfs/dbraw/zinc/64/69/48/711646948.db2.gz CTHDZLNXADTYEV-GFCCVEGCSA-N 1 2 244.298 0.616 20 30 BCEDLO Cn1ccc(C[NH+]2CCN(C(=O)CC#N)CC2)c1 ZINC000895065668 711775527 /nfs/dbraw/zinc/77/55/27/711775527.db2.gz GNLQQOBADLLVFO-UHFFFAOYSA-N 1 2 246.314 0.583 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cocn1 ZINC001038109610 711795975 /nfs/dbraw/zinc/79/59/75/711795975.db2.gz JZZPGSLUHBIEJA-SNVBAGLBSA-N 1 2 233.271 0.502 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1cocn1 ZINC001038109610 711795976 /nfs/dbraw/zinc/79/59/76/711795976.db2.gz JZZPGSLUHBIEJA-SNVBAGLBSA-N 1 2 233.271 0.502 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccnn1C ZINC001038109647 711796060 /nfs/dbraw/zinc/79/60/60/711796060.db2.gz ADYXCKLXIMZSCA-LLVKDONJSA-N 1 2 246.314 0.248 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1ccnn1C ZINC001038109647 711796061 /nfs/dbraw/zinc/79/60/61/711796061.db2.gz ADYXCKLXIMZSCA-LLVKDONJSA-N 1 2 246.314 0.248 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)C1CC=CC1 ZINC001038132154 711801068 /nfs/dbraw/zinc/80/10/68/711801068.db2.gz DLEMSNVKMROBOA-LBPRGKRZSA-N 1 2 218.300 0.776 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)C1CC=CC1 ZINC001038132154 711801070 /nfs/dbraw/zinc/80/10/70/711801070.db2.gz DLEMSNVKMROBOA-LBPRGKRZSA-N 1 2 218.300 0.776 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1n[nH]c(C)c1C ZINC001038118806 711801244 /nfs/dbraw/zinc/80/12/44/711801244.db2.gz TXSJOGVIFWGDIF-NSHDSACASA-N 1 2 246.314 0.464 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1n[nH]c(C)c1C ZINC001038118806 711801245 /nfs/dbraw/zinc/80/12/45/711801245.db2.gz TXSJOGVIFWGDIF-NSHDSACASA-N 1 2 246.314 0.464 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1ccoc1 ZINC001038054942 711820900 /nfs/dbraw/zinc/82/09/00/711820900.db2.gz GZGOTEVCRVNIJD-LLVKDONJSA-N 1 2 218.256 0.717 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccoc1 ZINC001038054942 711820901 /nfs/dbraw/zinc/82/09/01/711820901.db2.gz GZGOTEVCRVNIJD-LLVKDONJSA-N 1 2 218.256 0.717 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2cccnc2)C1 ZINC001030056951 711825894 /nfs/dbraw/zinc/82/58/94/711825894.db2.gz YUXYGGXTSBUPAS-UHFFFAOYSA-N 1 2 229.283 0.519 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)Cc2ccc(C)o2)C1 ZINC001030226955 711828782 /nfs/dbraw/zinc/82/87/82/711828782.db2.gz GGBWHQDJKJKOLC-UHFFFAOYSA-N 1 2 246.310 0.954 20 30 BCEDLO C=C[C@@H]1OCCC[C@H]1C(=O)NC1C[NH+](CC)C1 ZINC001030332238 711831114 /nfs/dbraw/zinc/83/11/14/711831114.db2.gz CYICQRJXWXTWHY-NEPJUHHUSA-N 1 2 238.331 0.788 20 30 BCEDLO C#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)C2(C)CC=CC2)C1 ZINC001077622543 711913095 /nfs/dbraw/zinc/91/30/95/711913095.db2.gz PGPCDWHQCDYEDL-VXGBXAGGSA-N 1 2 248.326 0.137 20 30 BCEDLO C#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)C2(C)CC=CC2)C1 ZINC001077622543 711913096 /nfs/dbraw/zinc/91/30/96/711913096.db2.gz PGPCDWHQCDYEDL-VXGBXAGGSA-N 1 2 248.326 0.137 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1ccon1 ZINC001038081816 711950005 /nfs/dbraw/zinc/95/00/05/711950005.db2.gz AEXZTCQDIWXNAP-SECBINFHSA-N 1 2 219.244 0.112 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccon1 ZINC001038081816 711950006 /nfs/dbraw/zinc/95/00/06/711950006.db2.gz AEXZTCQDIWXNAP-SECBINFHSA-N 1 2 219.244 0.112 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cncnc1C ZINC001038086730 711956235 /nfs/dbraw/zinc/95/62/35/711956235.db2.gz SAEBMIDSCFKSJS-NSHDSACASA-N 1 2 244.298 0.222 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cncnc1C ZINC001038086730 711956237 /nfs/dbraw/zinc/95/62/37/711956237.db2.gz SAEBMIDSCFKSJS-NSHDSACASA-N 1 2 244.298 0.222 20 30 BCEDLO C#CC[N@H+]1CC[C@@H](N(C)C(=O)c2cncs2)C1 ZINC001032942007 711968489 /nfs/dbraw/zinc/96/84/89/711968489.db2.gz IUZQKMDCFBDRKP-SNVBAGLBSA-N 1 2 249.339 0.923 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H](N(C)C(=O)c2cncs2)C1 ZINC001032942007 711968492 /nfs/dbraw/zinc/96/84/92/711968492.db2.gz IUZQKMDCFBDRKP-SNVBAGLBSA-N 1 2 249.339 0.923 20 30 BCEDLO C#CC[N@H+]1CC[C@H](N(C)C(=O)c2ccns2)C1 ZINC001033129283 711977523 /nfs/dbraw/zinc/97/75/23/711977523.db2.gz WEAZXHZHFBAYDQ-JTQLQIEISA-N 1 2 249.339 0.923 20 30 BCEDLO C#CC[N@@H+]1CC[C@H](N(C)C(=O)c2ccns2)C1 ZINC001033129283 711977525 /nfs/dbraw/zinc/97/75/25/711977525.db2.gz WEAZXHZHFBAYDQ-JTQLQIEISA-N 1 2 249.339 0.923 20 30 BCEDLO CN(C(=O)Cc1c[nH+]c[nH]1)[C@@H]1CCN(CC#N)C1 ZINC001033458251 711992417 /nfs/dbraw/zinc/99/24/17/711992417.db2.gz OYUFIBGOFYULOB-LLVKDONJSA-N 1 2 247.302 0.008 20 30 BCEDLO C[C@@H](C#N)OCC[N@H+](C)Cc1cc[nH]n1 ZINC000704013428 712095661 /nfs/dbraw/zinc/09/56/61/712095661.db2.gz NLNAPNQEOKVJHG-VIFPVBQESA-N 1 2 208.265 0.770 20 30 BCEDLO C[C@@H](C#N)OCC[N@@H+](C)Cc1cc[nH]n1 ZINC000704013428 712095664 /nfs/dbraw/zinc/09/56/64/712095664.db2.gz NLNAPNQEOKVJHG-VIFPVBQESA-N 1 2 208.265 0.770 20 30 BCEDLO CCOC[C@@H]1C[N@H+](CCO[C@H](C)C#N)CCO1 ZINC000705792620 712137306 /nfs/dbraw/zinc/13/73/06/712137306.db2.gz CZIRYMDRYWGHEF-NEPJUHHUSA-N 1 2 242.319 0.652 20 30 BCEDLO CCOC[C@@H]1C[N@@H+](CCO[C@H](C)C#N)CCO1 ZINC000705792620 712137307 /nfs/dbraw/zinc/13/73/07/712137307.db2.gz CZIRYMDRYWGHEF-NEPJUHHUSA-N 1 2 242.319 0.652 20 30 BCEDLO C=CCC1(O)CC[NH+](Cc2cnn(C)n2)CC1 ZINC000717397210 712654169 /nfs/dbraw/zinc/65/41/69/712654169.db2.gz IGSHRURIXZVLNF-UHFFFAOYSA-N 1 2 236.319 0.718 20 30 BCEDLO C#CC[C@H](CO)Nc1[nH+]cnc2c1cnn2C ZINC000717814813 712681090 /nfs/dbraw/zinc/68/10/90/712681090.db2.gz ZQHXTHNPMADHBZ-MRVPVSSYSA-N 1 2 231.259 0.159 20 30 BCEDLO CCOC(=O)[C@@](C)(O)C[N@@H+]1CCC[C@@H](C#N)C1 ZINC000932154337 712716201 /nfs/dbraw/zinc/71/62/01/712716201.db2.gz VJPKGQUELLUNLU-JQWIXIFHSA-N 1 2 240.303 0.536 20 30 BCEDLO CCOC(=O)[C@@](C)(O)C[N@H+]1CCC[C@@H](C#N)C1 ZINC000932154337 712716202 /nfs/dbraw/zinc/71/62/02/712716202.db2.gz VJPKGQUELLUNLU-JQWIXIFHSA-N 1 2 240.303 0.536 20 30 BCEDLO C=CC[NH+]1CCN(c2ccc(F)c[n+]2[O-])CC1 ZINC001165031713 721865361 /nfs/dbraw/zinc/86/53/61/721865361.db2.gz RMZNZCMRXHPLKC-UHFFFAOYSA-N 1 2 237.278 0.767 20 30 BCEDLO C=CC[NH+]1CCN(c2ncncc2OC)CC1 ZINC001165031685 721865648 /nfs/dbraw/zinc/86/56/48/721865648.db2.gz QGPHDTVITMHUKN-UHFFFAOYSA-N 1 2 234.303 0.793 20 30 BCEDLO CC[N@H+](C[C@@H](C)C#N)C[C@@](C)(O)C(C)=O ZINC000332462664 136208012 /nfs/dbraw/zinc/20/80/12/136208012.db2.gz JFQQHKRTEJTDNL-GXSJLCMTSA-N 1 2 212.293 0.808 20 30 BCEDLO CC[N@@H+](C[C@@H](C)C#N)C[C@@](C)(O)C(C)=O ZINC000332462664 136208013 /nfs/dbraw/zinc/20/80/13/136208013.db2.gz JFQQHKRTEJTDNL-GXSJLCMTSA-N 1 2 212.293 0.808 20 30 BCEDLO CCc1c[nH]c(CC(=O)N2CCO[C@@H](C#N)C2)[nH+]1 ZINC000602099761 349440584 /nfs/dbraw/zinc/44/05/84/349440584.db2.gz ZBUJOGJNYIWXLU-JTQLQIEISA-N 1 2 248.286 0.266 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)C12CC(C1)C2 ZINC000602331363 349508496 /nfs/dbraw/zinc/50/84/96/349508496.db2.gz CDMMQWOMOAJMIF-ZYXZCXLHSA-N 1 2 221.304 0.747 20 30 BCEDLO Cc1conc1C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000602334543 349508756 /nfs/dbraw/zinc/50/87/56/349508756.db2.gz STLZHIJFWFSIBG-LLVKDONJSA-N 1 2 236.275 0.557 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)c1cccnn1 ZINC000602336033 349509556 /nfs/dbraw/zinc/50/95/56/349509556.db2.gz WTXGPDVNHCRMFF-LLVKDONJSA-N 1 2 233.275 0.050 20 30 BCEDLO CCNC(=O)C[N@H+](CC)C[C@@H](C#N)CCC#N ZINC000073020393 398191048 /nfs/dbraw/zinc/19/10/48/398191048.db2.gz CYZKQERHGRHJKL-LLVKDONJSA-N 1 2 236.319 0.888 20 30 BCEDLO CCNC(=O)C[N@@H+](CC)C[C@@H](C#N)CCC#N ZINC000073020393 398191049 /nfs/dbraw/zinc/19/10/49/398191049.db2.gz CYZKQERHGRHJKL-LLVKDONJSA-N 1 2 236.319 0.888 20 30 BCEDLO CCNC(=O)C[N@H+](CC)C[C@H](C#N)CCC#N ZINC000073020391 398191053 /nfs/dbraw/zinc/19/10/53/398191053.db2.gz CYZKQERHGRHJKL-NSHDSACASA-N 1 2 236.319 0.888 20 30 BCEDLO CCNC(=O)C[N@@H+](CC)C[C@H](C#N)CCC#N ZINC000073020391 398191054 /nfs/dbraw/zinc/19/10/54/398191054.db2.gz CYZKQERHGRHJKL-NSHDSACASA-N 1 2 236.319 0.888 20 30 BCEDLO N#CCC[N@H+]1CCC[C@@H](N2CCCC2=O)C1 ZINC000111295753 136221495 /nfs/dbraw/zinc/22/14/95/136221495.db2.gz GWSGRKUCZRFBJQ-LLVKDONJSA-N 1 2 221.304 0.987 20 30 BCEDLO N#CCC[N@@H+]1CCC[C@@H](N2CCCC2=O)C1 ZINC000111295753 136221496 /nfs/dbraw/zinc/22/14/96/136221496.db2.gz GWSGRKUCZRFBJQ-LLVKDONJSA-N 1 2 221.304 0.987 20 30 BCEDLO C=CCNC(=O)C[NH+]1CCC(C#N)CC1 ZINC000057907492 136227534 /nfs/dbraw/zinc/22/75/34/136227534.db2.gz MZEZDSCOXVAQOH-UHFFFAOYSA-N 1 2 207.277 0.524 20 30 BCEDLO C=C(C)CNC(=O)N[C@H](C)C[NH+]1CCOCC1 ZINC000162037065 136226837 /nfs/dbraw/zinc/22/68/37/136226837.db2.gz BXQLYKUANZDVLO-LLVKDONJSA-N 1 2 241.335 0.582 20 30 BCEDLO C=CCNC(=O)C[NH2+][C@H](C)c1ncc[nH]1 ZINC000286121779 538943056 /nfs/dbraw/zinc/94/30/56/538943056.db2.gz NQURFKYWTODSKO-MRVPVSSYSA-N 1 2 208.265 0.363 20 30 BCEDLO C=CCNC(=O)C[NH2+][C@@H](C)c1ncc[nH]1 ZINC000286121782 538943170 /nfs/dbraw/zinc/94/31/70/538943170.db2.gz NQURFKYWTODSKO-QMMMGPOBSA-N 1 2 208.265 0.363 20 30 BCEDLO Cc1cc(N[C@H](C)C[S@@](C)=O)c(C#N)c[nH+]1 ZINC000399640685 262843013 /nfs/dbraw/zinc/84/30/13/262843013.db2.gz KCLJIEVQGARKGL-JDNHERCYSA-N 1 2 237.328 0.863 20 30 BCEDLO Cc1[nH]c(CN2CC[C@@](O)(CC#N)C2)[nH+]c1C ZINC000600167853 342694683 /nfs/dbraw/zinc/69/46/83/342694683.db2.gz RLOOETXKJOFXEO-LBPRGKRZSA-N 1 2 234.303 0.877 20 30 BCEDLO C=C[C@H](C(=O)OC)[NH+]1CCC(CC(N)=O)CC1 ZINC000304241435 342694901 /nfs/dbraw/zinc/69/49/01/342694901.db2.gz YTFHLMCIFCWKSR-SNVBAGLBSA-N 1 2 240.303 0.301 20 30 BCEDLO N#C[C@H]1CCC[C@H]([NH2+]Cc2c[nH]nn2)C1 ZINC000600177037 342696450 /nfs/dbraw/zinc/69/64/50/342696450.db2.gz LSZYVNGHKUPCLK-IUCAKERBSA-N 1 2 205.265 0.977 20 30 BCEDLO N#C[C@H]1CCC[C@H]([NH2+]Cc2cn[nH]n2)C1 ZINC000600177037 342696452 /nfs/dbraw/zinc/69/64/52/342696452.db2.gz LSZYVNGHKUPCLK-IUCAKERBSA-N 1 2 205.265 0.977 20 30 BCEDLO C=CCCOCC(=O)N(C)Cc1[nH]cc[nH+]1 ZINC000600218374 342713441 /nfs/dbraw/zinc/71/34/41/342713441.db2.gz YFWYWZOMAFWBCJ-UHFFFAOYSA-N 1 2 223.276 0.961 20 30 BCEDLO N#CC1(C(=O)NCCn2cc[nH+]c2)CCC1 ZINC000083795019 398285105 /nfs/dbraw/zinc/28/51/05/398285105.db2.gz UBPIRWBFFDRTOX-UHFFFAOYSA-N 1 2 218.260 0.693 20 30 BCEDLO C[N@H+](Cc1ccc(C#N)cn1)[C@H]1CCNC1=O ZINC000516660067 398303279 /nfs/dbraw/zinc/30/32/79/398303279.db2.gz JPNAPRMDZAKWQU-NSHDSACASA-N 1 2 230.271 0.274 20 30 BCEDLO C[N@@H+](Cc1ccc(C#N)cn1)[C@H]1CCNC1=O ZINC000516660067 398303281 /nfs/dbraw/zinc/30/32/81/398303281.db2.gz JPNAPRMDZAKWQU-NSHDSACASA-N 1 2 230.271 0.274 20 30 BCEDLO C[N@H+](Cc1ccc(C#N)cn1)[C@@H]1CCNC1=O ZINC000516660066 398303398 /nfs/dbraw/zinc/30/33/98/398303398.db2.gz JPNAPRMDZAKWQU-LLVKDONJSA-N 1 2 230.271 0.274 20 30 BCEDLO C[N@@H+](Cc1ccc(C#N)cn1)[C@@H]1CCNC1=O ZINC000516660066 398303399 /nfs/dbraw/zinc/30/33/99/398303399.db2.gz JPNAPRMDZAKWQU-LLVKDONJSA-N 1 2 230.271 0.274 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCO[C@H](C(C)C)C1 ZINC000351254065 136244511 /nfs/dbraw/zinc/24/45/11/136244511.db2.gz OXOZAUNUJGTILT-NSHDSACASA-N 1 2 226.320 0.645 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCO[C@H](C(C)C)C1 ZINC000351254065 136244512 /nfs/dbraw/zinc/24/45/12/136244512.db2.gz OXOZAUNUJGTILT-NSHDSACASA-N 1 2 226.320 0.645 20 30 BCEDLO N#Cc1ccnc(C(=O)NCCn2cc[nH+]c2)c1 ZINC000351354294 136244750 /nfs/dbraw/zinc/24/47/50/136244750.db2.gz QFYYBJBBPFSXSN-UHFFFAOYSA-N 1 2 241.254 0.580 20 30 BCEDLO C[C@H](CCC#N)C[N@@H+]1CCN2C(=O)N=NC2C1 ZINC000602618228 349639674 /nfs/dbraw/zinc/63/96/74/349639674.db2.gz RSYRPNVFAJMVPT-SECBINFHSA-N 1 2 235.291 0.739 20 30 BCEDLO C[C@H](CCC#N)C[N@H+]1CCN2C(=O)N=NC2C1 ZINC000602618228 349639676 /nfs/dbraw/zinc/63/96/76/349639676.db2.gz RSYRPNVFAJMVPT-SECBINFHSA-N 1 2 235.291 0.739 20 30 BCEDLO C=C[C@@H](C(=O)OC)[NH+]1CCC(CO)(OC)CC1 ZINC000401722610 342919152 /nfs/dbraw/zinc/91/91/52/342919152.db2.gz BUSCWLGINIWYPN-JTQLQIEISA-N 1 2 243.303 0.187 20 30 BCEDLO C=CC[N@@H+](C)[C@@H](C)CS(=O)(=O)CC ZINC000113004550 346902719 /nfs/dbraw/zinc/90/27/19/346902719.db2.gz NZMRCGJLTMATSQ-VIFPVBQESA-N 1 2 205.323 0.927 20 30 BCEDLO C=CC[N@H+](C)[C@@H](C)CS(=O)(=O)CC ZINC000113004550 346902723 /nfs/dbraw/zinc/90/27/23/346902723.db2.gz NZMRCGJLTMATSQ-VIFPVBQESA-N 1 2 205.323 0.927 20 30 BCEDLO N#Cc1ccc(C[N@@H+]2CCNC(=O)CC2)nc1 ZINC000580752585 346906773 /nfs/dbraw/zinc/90/67/73/346906773.db2.gz AUTQFOSQJBHLDZ-UHFFFAOYSA-N 1 2 230.271 0.275 20 30 BCEDLO N#Cc1ccc(C[N@H+]2CCNC(=O)CC2)nc1 ZINC000580752585 346906776 /nfs/dbraw/zinc/90/67/76/346906776.db2.gz AUTQFOSQJBHLDZ-UHFFFAOYSA-N 1 2 230.271 0.275 20 30 BCEDLO C[C@@H]1C[N@H+](CC2(CC#N)CC2)CC(=O)N1C ZINC000602825291 349764053 /nfs/dbraw/zinc/76/40/53/349764053.db2.gz RSABEHZKLBQNRI-SNVBAGLBSA-N 1 2 221.304 0.843 20 30 BCEDLO C[C@@H]1C[N@@H+](CC2(CC#N)CC2)CC(=O)N1C ZINC000602825291 349764056 /nfs/dbraw/zinc/76/40/56/349764056.db2.gz RSABEHZKLBQNRI-SNVBAGLBSA-N 1 2 221.304 0.843 20 30 BCEDLO CC[C@@H](CC#N)NC(=O)Cn1cc[nH+]c1 ZINC000308803108 259340812 /nfs/dbraw/zinc/34/08/12/259340812.db2.gz FIADATJUXZZYBI-VIFPVBQESA-N 1 2 206.249 0.692 20 30 BCEDLO C[C@H](CC#N)[NH2+][C@@H](C)C(=O)NC[C@@H]1CCCO1 ZINC000602861304 349772691 /nfs/dbraw/zinc/77/26/91/349772691.db2.gz GAMXLDVUWJEFQT-VWYCJHECSA-N 1 2 239.319 0.562 20 30 BCEDLO C[C@@H]1C[NH+](Cc2cncn2C)C[C@@H](C)N1CC#N ZINC000602861842 349773737 /nfs/dbraw/zinc/77/37/37/349773737.db2.gz MCPWXKXADOXFKG-VXGBXAGGSA-N 1 2 247.346 0.838 20 30 BCEDLO C[C@@H]1CN(Cc2c[nH+]cn2C)C[C@@H](C)N1CC#N ZINC000602861842 349773739 /nfs/dbraw/zinc/77/37/39/349773739.db2.gz MCPWXKXADOXFKG-VXGBXAGGSA-N 1 2 247.346 0.838 20 30 BCEDLO CCN(C[C@H](C)C#N)C(=O)C[NH2+][C@H](C)CC#N ZINC000602863033 349774469 /nfs/dbraw/zinc/77/44/69/349774469.db2.gz NBIRMSGVLVZRJI-GHMZBOCLSA-N 1 2 236.319 0.886 20 30 BCEDLO CCCCNC(=O)NC(=O)C[NH2+][C@@H](C)CC#N ZINC000602862924 349774787 /nfs/dbraw/zinc/77/47/87/349774787.db2.gz MUPWHLBBJNBLQY-VIFPVBQESA-N 1 2 240.307 0.504 20 30 BCEDLO C[C@H](O)[C@H]1C[N@H+](CC2(CC#N)CC2)CCO1 ZINC000602845700 349782681 /nfs/dbraw/zinc/78/26/81/349782681.db2.gz JVJOPTSXUGTTMP-WDEREUQCSA-N 1 2 224.304 0.762 20 30 BCEDLO C[C@H](O)[C@H]1C[N@@H+](CC2(CC#N)CC2)CCO1 ZINC000602845700 349782685 /nfs/dbraw/zinc/78/26/85/349782685.db2.gz JVJOPTSXUGTTMP-WDEREUQCSA-N 1 2 224.304 0.762 20 30 BCEDLO CCNC(=O)C[N@H+]1C[C@@H](C)N(CC#N)[C@@H](C)C1 ZINC000602857039 349789318 /nfs/dbraw/zinc/78/93/18/349789318.db2.gz OCBJZYQSEZXYQR-PHIMTYICSA-N 1 2 238.335 0.041 20 30 BCEDLO CCNC(=O)C[N@@H+]1C[C@@H](C)N(CC#N)[C@@H](C)C1 ZINC000602857039 349789319 /nfs/dbraw/zinc/78/93/19/349789319.db2.gz OCBJZYQSEZXYQR-PHIMTYICSA-N 1 2 238.335 0.041 20 30 BCEDLO CCNC(=O)C[NH+]1C[C@H](C)N(CC#N)[C@@H](C)C1 ZINC000602857041 349789414 /nfs/dbraw/zinc/78/94/14/349789414.db2.gz OCBJZYQSEZXYQR-QWRGUYRKSA-N 1 2 238.335 0.041 20 30 BCEDLO C[C@H]1C[NH+](Cc2cnnn2C)C[C@H](C)N1CC#N ZINC000602849733 349784368 /nfs/dbraw/zinc/78/43/68/349784368.db2.gz NCTVHQHKHOBUKO-QWRGUYRKSA-N 1 2 248.334 0.233 20 30 BCEDLO C[C@@H]1C[NH+](Cc2ccnn2C)C[C@@H](C)N1CC#N ZINC000602851472 349786217 /nfs/dbraw/zinc/78/62/17/349786217.db2.gz WOAIGCHARNYWOQ-VXGBXAGGSA-N 1 2 247.346 0.838 20 30 BCEDLO C[C@@H]1C[N@@H+](Cc2ccnn2C)C[C@H](C)N1CC#N ZINC000602851471 349786392 /nfs/dbraw/zinc/78/63/92/349786392.db2.gz WOAIGCHARNYWOQ-TXEJJXNPSA-N 1 2 247.346 0.838 20 30 BCEDLO C[C@@H]1C[N@H+](Cc2ccnn2C)C[C@H](C)N1CC#N ZINC000602851471 349786394 /nfs/dbraw/zinc/78/63/94/349786394.db2.gz WOAIGCHARNYWOQ-TXEJJXNPSA-N 1 2 247.346 0.838 20 30 BCEDLO CC#CC[NH2+]Cc1cn(Cc2cc(C)no2)nn1 ZINC000640892649 362070015 /nfs/dbraw/zinc/07/00/15/362070015.db2.gz BWCJDCVPQVPLGT-UHFFFAOYSA-N 1 2 245.286 0.736 20 30 BCEDLO C[C@H](CC#N)[NH2+]CC(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000602864462 349796009 /nfs/dbraw/zinc/79/60/09/349796009.db2.gz RJVLCFDGJUOXSN-GMTAPVOTSA-N 1 2 239.319 0.514 20 30 BCEDLO C[C@@H]1CN(Cc2[nH]cc[nH+]2)C[C@H](C)N1CC#N ZINC000602867618 349798920 /nfs/dbraw/zinc/79/89/20/349798920.db2.gz YZKQTQCCDHDZDR-PHIMTYICSA-N 1 2 233.319 0.828 20 30 BCEDLO CC#CC[N@H+](C)Cc1cc(=O)n2[nH]ccc2n1 ZINC000339755243 136280843 /nfs/dbraw/zinc/28/08/43/136280843.db2.gz DYLUNFNZTHMFRG-UHFFFAOYSA-N 1 2 230.271 0.478 20 30 BCEDLO CC#CC[N@@H+](C)Cc1cc(=O)n2[nH]ccc2n1 ZINC000339755243 136280844 /nfs/dbraw/zinc/28/08/44/136280844.db2.gz DYLUNFNZTHMFRG-UHFFFAOYSA-N 1 2 230.271 0.478 20 30 BCEDLO C=CCOCCn1cc(Cn2cc[nH+]c2)nn1 ZINC000641030424 362144790 /nfs/dbraw/zinc/14/47/90/362144790.db2.gz YPCZDYAJUGTKGJ-UHFFFAOYSA-N 1 2 233.275 0.726 20 30 BCEDLO N#CCC[NH2+]Cc1cc(=O)n2ccccc2n1 ZINC000608923435 343243090 /nfs/dbraw/zinc/24/30/90/343243090.db2.gz OKRBWNCEPBTXAJ-UHFFFAOYSA-N 1 2 228.255 0.698 20 30 BCEDLO CN1CC[N@H+](CCOCCC#N)C(C)(C)C1=O ZINC000339012599 136280189 /nfs/dbraw/zinc/28/01/89/136280189.db2.gz GBEWHWNTDZNUCX-UHFFFAOYSA-N 1 2 239.319 0.469 20 30 BCEDLO CN1CC[N@@H+](CCOCCC#N)C(C)(C)C1=O ZINC000339012599 136280190 /nfs/dbraw/zinc/28/01/90/136280190.db2.gz GBEWHWNTDZNUCX-UHFFFAOYSA-N 1 2 239.319 0.469 20 30 BCEDLO C[C@H](CC#N)[NH2+]CC(=O)Nc1ccccn1 ZINC000602871801 349803309 /nfs/dbraw/zinc/80/33/09/349803309.db2.gz XFMAMJKMATYCNJ-SECBINFHSA-N 1 2 218.260 0.912 20 30 BCEDLO C[C@H](CC#N)[NH2+]CC(=O)NC1(C#N)CCC1 ZINC000602872025 349804296 /nfs/dbraw/zinc/80/42/96/349804296.db2.gz ZXRWSIOAUVLQSV-SECBINFHSA-N 1 2 220.276 0.441 20 30 BCEDLO N#C[C@H]1CN(C(=O)CCCn2cc[nH+]c2)CCO1 ZINC000609268026 343397057 /nfs/dbraw/zinc/39/70/57/343397057.db2.gz AFJJIENQEPJAIR-NSHDSACASA-N 1 2 248.286 0.414 20 30 BCEDLO N#CCC1(C[N@@H+]2CCO[C@@H](CC(N)=O)C2)CC1 ZINC000602916070 349808753 /nfs/dbraw/zinc/80/87/53/349808753.db2.gz FLZGOZLYLNQDKJ-JTQLQIEISA-N 1 2 237.303 0.256 20 30 BCEDLO N#CCC1(C[N@H+]2CCO[C@@H](CC(N)=O)C2)CC1 ZINC000602916070 349808757 /nfs/dbraw/zinc/80/87/57/349808757.db2.gz FLZGOZLYLNQDKJ-JTQLQIEISA-N 1 2 237.303 0.256 20 30 BCEDLO N#CC1(C[N@H+]2CCSC[C@@H]2CO)CC1 ZINC000335712115 136337753 /nfs/dbraw/zinc/33/77/53/136337753.db2.gz DSZYWXRWQFCYTM-VIFPVBQESA-N 1 2 212.318 0.700 20 30 BCEDLO N#CC1(C[N@@H+]2CCSC[C@@H]2CO)CC1 ZINC000335712115 136337754 /nfs/dbraw/zinc/33/77/54/136337754.db2.gz DSZYWXRWQFCYTM-VIFPVBQESA-N 1 2 212.318 0.700 20 30 BCEDLO C[C@@H]1COCC[N@@H+]1CCNC(=O)C1(C)COC1 ZINC000329436404 136365666 /nfs/dbraw/zinc/36/56/66/136365666.db2.gz JCAHXQRGPDONSR-SNVBAGLBSA-N 1 2 242.319 0.700 20 30 BCEDLO C[C@@H]1COCC[N@H+]1CCNC(=O)C1(C)COC1 ZINC000329436404 136365667 /nfs/dbraw/zinc/36/56/67/136365667.db2.gz JCAHXQRGPDONSR-SNVBAGLBSA-N 1 2 242.319 0.700 20 30 BCEDLO COC(=O)[C@H]1[C@@H](O)CCC[N@@H+]1CCCC#N ZINC000189551172 136372151 /nfs/dbraw/zinc/37/21/51/136372151.db2.gz JGTZQEWTRFYYNI-VHSXEESVSA-N 1 2 226.276 0.288 20 30 BCEDLO COC(=O)[C@H]1[C@@H](O)CCC[N@H+]1CCCC#N ZINC000189551172 136372152 /nfs/dbraw/zinc/37/21/52/136372152.db2.gz JGTZQEWTRFYYNI-VHSXEESVSA-N 1 2 226.276 0.288 20 30 BCEDLO C[N@H+](CCc1c[nH]nn1)[C@H]1CCC[C@@H]1C#N ZINC000602981880 349833116 /nfs/dbraw/zinc/83/31/16/349833116.db2.gz KTMXBWKKCBGZIL-KOLCDFICSA-N 1 2 219.292 0.971 20 30 BCEDLO C[N@@H+](CCc1c[nH]nn1)[C@H]1CCC[C@@H]1C#N ZINC000602981880 349833119 /nfs/dbraw/zinc/83/31/19/349833119.db2.gz KTMXBWKKCBGZIL-KOLCDFICSA-N 1 2 219.292 0.971 20 30 BCEDLO C[N@H+](CCc1cn[nH]n1)[C@H]1CCC[C@@H]1C#N ZINC000602981880 349833122 /nfs/dbraw/zinc/83/31/22/349833122.db2.gz KTMXBWKKCBGZIL-KOLCDFICSA-N 1 2 219.292 0.971 20 30 BCEDLO C[N@@H+](CCc1cn[nH]n1)[C@H]1CCC[C@@H]1C#N ZINC000602981880 349833126 /nfs/dbraw/zinc/83/31/26/349833126.db2.gz KTMXBWKKCBGZIL-KOLCDFICSA-N 1 2 219.292 0.971 20 30 BCEDLO Cc1[nH+]c[nH]c1CNC(=O)c1ccc(C#N)cn1 ZINC000380079573 343677608 /nfs/dbraw/zinc/67/76/08/343677608.db2.gz WEGIRKPCCJXMSP-UHFFFAOYSA-N 1 2 241.254 0.915 20 30 BCEDLO COC(=O)[C@]1(C)C[C@H](OC)C[N@@H+]1CCCC#N ZINC000602958162 349829974 /nfs/dbraw/zinc/82/99/74/349829974.db2.gz WXSYKOZOEGMCDO-JQWIXIFHSA-N 1 2 240.303 0.943 20 30 BCEDLO COC(=O)[C@]1(C)C[C@H](OC)C[N@H+]1CCCC#N ZINC000602958162 349829979 /nfs/dbraw/zinc/82/99/79/349829979.db2.gz WXSYKOZOEGMCDO-JQWIXIFHSA-N 1 2 240.303 0.943 20 30 BCEDLO CNS(=O)(=O)CC[N@H+](C)[C@@H]1CCC[C@H]1C#N ZINC000602982691 349835350 /nfs/dbraw/zinc/83/53/50/349835350.db2.gz WVDVGAFPVSXCRJ-VHSXEESVSA-N 1 2 245.348 0.160 20 30 BCEDLO CNS(=O)(=O)CC[N@@H+](C)[C@@H]1CCC[C@H]1C#N ZINC000602982691 349835352 /nfs/dbraw/zinc/83/53/52/349835352.db2.gz WVDVGAFPVSXCRJ-VHSXEESVSA-N 1 2 245.348 0.160 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCOCC1(C)C ZINC000064247727 343756647 /nfs/dbraw/zinc/75/66/47/343756647.db2.gz WIGSISPGWXLBPJ-UHFFFAOYSA-N 1 2 212.293 0.399 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCOCC1(C)C ZINC000064247727 343756649 /nfs/dbraw/zinc/75/66/49/343756649.db2.gz WIGSISPGWXLBPJ-UHFFFAOYSA-N 1 2 212.293 0.399 20 30 BCEDLO CC#CC[NH2+]Cc1cn(C[C@@H]2CC[C@H](C)O2)nn1 ZINC000641189345 362264374 /nfs/dbraw/zinc/26/43/74/362264374.db2.gz GFZVWHMCRDZQEH-AAEUAGOBSA-N 1 2 248.330 0.959 20 30 BCEDLO CC#CC[NH2+]Cc1cn(CC2(O)CCCC2)nn1 ZINC000641217694 362277831 /nfs/dbraw/zinc/27/78/31/362277831.db2.gz KJQLKLJWQUFFSQ-UHFFFAOYSA-N 1 2 248.330 0.696 20 30 BCEDLO CC#CC[NH2+]Cc1cn(CC(F)F)nn1 ZINC000641232906 362285180 /nfs/dbraw/zinc/28/51/80/362285180.db2.gz JHNMNSQFRJRNDA-UHFFFAOYSA-N 1 2 214.219 0.656 20 30 BCEDLO N#CC1(C[C@H](O)C[NH2+]Cc2ccn[nH]2)CC1 ZINC000600719377 344362709 /nfs/dbraw/zinc/36/27/09/344362709.db2.gz SKDJSPILYXTFSV-JTQLQIEISA-N 1 2 220.276 0.554 20 30 BCEDLO N#CCC[NH2+][C@@H]1CCN(C2CCC2)C1=O ZINC000600759502 344369365 /nfs/dbraw/zinc/36/93/65/344369365.db2.gz GWITVWKLWOTXRJ-SNVBAGLBSA-N 1 2 207.277 0.643 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1CC[C@H](O)C(C)(C)C1 ZINC000380874888 344446304 /nfs/dbraw/zinc/44/63/04/344446304.db2.gz OAZOIEANJNHMLZ-UWVGGRQHSA-N 1 2 227.304 0.807 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1CC[C@H](O)C(C)(C)C1 ZINC000380874888 344446305 /nfs/dbraw/zinc/44/63/05/344446305.db2.gz OAZOIEANJNHMLZ-UWVGGRQHSA-N 1 2 227.304 0.807 20 30 BCEDLO CCN(C)C(=O)C[N@H+](CC)C[C@H](C)C#N ZINC000042323712 344450586 /nfs/dbraw/zinc/45/05/86/344450586.db2.gz WDKSVUCQIOCYSE-SNVBAGLBSA-N 1 2 211.309 0.946 20 30 BCEDLO CCN(C)C(=O)C[N@@H+](CC)C[C@H](C)C#N ZINC000042323712 344450590 /nfs/dbraw/zinc/45/05/90/344450590.db2.gz WDKSVUCQIOCYSE-SNVBAGLBSA-N 1 2 211.309 0.946 20 30 BCEDLO C[C@@H](C#N)C[N@H+](C)CCN1CCNC1=O ZINC000042461038 344455487 /nfs/dbraw/zinc/45/54/87/344455487.db2.gz XKGGOWLUKUPBHQ-VIFPVBQESA-N 1 2 210.281 0.103 20 30 BCEDLO C[C@@H](C#N)C[N@@H+](C)CCN1CCNC1=O ZINC000042461038 344455489 /nfs/dbraw/zinc/45/54/89/344455489.db2.gz XKGGOWLUKUPBHQ-VIFPVBQESA-N 1 2 210.281 0.103 20 30 BCEDLO CC(C)(C)C[N@H+](CCC#N)CC(=O)NC(N)=O ZINC000109813374 344535258 /nfs/dbraw/zinc/53/52/58/344535258.db2.gz VHGMYZSPURVCMU-UHFFFAOYSA-N 1 2 240.307 0.443 20 30 BCEDLO CC(C)(C)C[N@@H+](CCC#N)CC(=O)NC(N)=O ZINC000109813374 344535259 /nfs/dbraw/zinc/53/52/59/344535259.db2.gz VHGMYZSPURVCMU-UHFFFAOYSA-N 1 2 240.307 0.443 20 30 BCEDLO CCCN(CC#N)CC[NH+]1CCOCC1 ZINC000045092466 344558559 /nfs/dbraw/zinc/55/85/59/344558559.db2.gz ZTOLALOWYMZLQO-UHFFFAOYSA-N 1 2 211.309 0.554 20 30 BCEDLO C[C@@H](CC#N)[NH2+]C[C@H](C)S(C)(=O)=O ZINC000388679956 344591104 /nfs/dbraw/zinc/59/11/04/344591104.db2.gz IKOROGMMYISXHW-YUMQZZPRSA-N 1 2 204.295 0.311 20 30 BCEDLO Cc1nc(CC(N)=[NH+]OCCO)cs1 ZINC000111997704 344610677 /nfs/dbraw/zinc/61/06/77/344610677.db2.gz HTOUNJRLCPZTJG-UHFFFAOYSA-N 1 2 215.278 0.275 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@@H+]1CCO[C@@H](CCF)C1 ZINC000626001477 344662376 /nfs/dbraw/zinc/66/23/76/344662376.db2.gz QZZYRFULHHARDO-QWRGUYRKSA-N 1 2 244.310 0.738 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@H+]1CCO[C@@H](CCF)C1 ZINC000626001477 344662377 /nfs/dbraw/zinc/66/23/77/344662377.db2.gz QZZYRFULHHARDO-QWRGUYRKSA-N 1 2 244.310 0.738 20 30 BCEDLO CC#CC[N@@H+](CC)[C@@H](C)CS(C)(=O)=O ZINC000119914481 344677224 /nfs/dbraw/zinc/67/72/24/344677224.db2.gz KKVCIMDONHWSLP-JTQLQIEISA-N 1 2 217.334 0.765 20 30 BCEDLO CC#CC[N@H+](CC)[C@@H](C)CS(C)(=O)=O ZINC000119914481 344677225 /nfs/dbraw/zinc/67/72/25/344677225.db2.gz KKVCIMDONHWSLP-JTQLQIEISA-N 1 2 217.334 0.765 20 30 BCEDLO C#CC[NH+]1CCN(c2ncnc3c2CCC3)CC1 ZINC000076920689 344807936 /nfs/dbraw/zinc/80/79/36/344807936.db2.gz XFAGQZMOINWFGV-UHFFFAOYSA-N 1 2 242.326 0.721 20 30 BCEDLO C=CCNC(=O)NC[C@H](C)[NH+]1CCOCC1 ZINC000077929760 344831161 /nfs/dbraw/zinc/83/11/61/344831161.db2.gz KQNMBAHNRFEFIB-JTQLQIEISA-N 1 2 227.308 0.192 20 30 BCEDLO Cc1nc(CO[NH+]=C(N)CCO)cs1 ZINC000121335982 344920822 /nfs/dbraw/zinc/92/08/22/344920822.db2.gz SOVNMPKWJWLKFX-UHFFFAOYSA-N 1 2 215.278 0.623 20 30 BCEDLO Cc1noc(CN2CC[NH+](CCCC#N)CC2)n1 ZINC000079977716 345070504 /nfs/dbraw/zinc/07/05/04/345070504.db2.gz PDFXRSMBNCIFLZ-UHFFFAOYSA-N 1 2 249.318 0.799 20 30 BCEDLO COC(=O)[C@@](C)(O)CNc1cc(C)[nH+]cc1C#N ZINC000425245169 192085803 /nfs/dbraw/zinc/08/58/03/192085803.db2.gz UCEAYNOIQMZCGC-LBPRGKRZSA-N 1 2 249.270 0.020 20 30 BCEDLO COCC[N@H+](CCC#N)C[C@H](O)COC(C)C ZINC000070099652 345379849 /nfs/dbraw/zinc/37/98/49/345379849.db2.gz NXMHJMAWAOWJSI-LBPRGKRZSA-N 1 2 244.335 0.634 20 30 BCEDLO COCC[N@@H+](CCC#N)C[C@H](O)COC(C)C ZINC000070099652 345379851 /nfs/dbraw/zinc/37/98/51/345379851.db2.gz NXMHJMAWAOWJSI-LBPRGKRZSA-N 1 2 244.335 0.634 20 30 BCEDLO Cn1cc(C#N)cc1C(=O)NCc1[nH]cc[nH+]1 ZINC000081756524 345490313 /nfs/dbraw/zinc/49/03/13/345490313.db2.gz WGLHYBWZGJYGKA-UHFFFAOYSA-N 1 2 229.243 0.550 20 30 BCEDLO C#C[C@H](C)Nc1ncnc2c1C[N@H+](C)CC2 ZINC000274792121 166218579 /nfs/dbraw/zinc/21/85/79/166218579.db2.gz YOUGYSMYCJUEGQ-VIFPVBQESA-N 1 2 216.288 0.898 20 30 BCEDLO C#C[C@H](C)Nc1ncnc2c1C[N@@H+](C)CC2 ZINC000274792121 166218582 /nfs/dbraw/zinc/21/85/82/166218582.db2.gz YOUGYSMYCJUEGQ-VIFPVBQESA-N 1 2 216.288 0.898 20 30 BCEDLO CN1CC[N@H+](CCCSCC#N)CC1=O ZINC000173898336 345892718 /nfs/dbraw/zinc/89/27/18/345892718.db2.gz MDGBUFCSBGEBOR-UHFFFAOYSA-N 1 2 227.333 0.407 20 30 BCEDLO CN1CC[N@@H+](CCCSCC#N)CC1=O ZINC000173898336 345892722 /nfs/dbraw/zinc/89/27/22/345892722.db2.gz MDGBUFCSBGEBOR-UHFFFAOYSA-N 1 2 227.333 0.407 20 30 BCEDLO COCC#CC[NH2+][C@H](C)c1ncn(C)n1 ZINC000389897789 537918243 /nfs/dbraw/zinc/91/82/43/537918243.db2.gz BFRUCAWWUNNYDJ-SECBINFHSA-N 1 2 208.265 0.116 20 30 BCEDLO C=CCOCC[N@@H+](C)CC(=O)OCC ZINC000292985124 345943643 /nfs/dbraw/zinc/94/36/43/345943643.db2.gz FOKCFNOISGTVTE-UHFFFAOYSA-N 1 2 201.266 0.684 20 30 BCEDLO C=CCOCC[N@H+](C)CC(=O)OCC ZINC000292985124 345943645 /nfs/dbraw/zinc/94/36/45/345943645.db2.gz FOKCFNOISGTVTE-UHFFFAOYSA-N 1 2 201.266 0.684 20 30 BCEDLO Cc1[nH]c(C(=O)N[C@@H]2CCc3ncnn3C2)c[nH+]1 ZINC000328755330 537935100 /nfs/dbraw/zinc/93/51/00/537935100.db2.gz FDRNQBOKRSIEPB-MRVPVSSYSA-N 1 2 246.274 0.629 20 30 BCEDLO CC#CCNC(=O)Cc1[nH]cc(CC)[nH+]1 ZINC000635747971 346047360 /nfs/dbraw/zinc/04/73/60/346047360.db2.gz XPPVEXVDUCHYKO-UHFFFAOYSA-N 1 2 205.261 0.654 20 30 BCEDLO C[C@H](C#N)C(=O)N[C@@H]1CCc2c[nH+]cn2C1 ZINC000587056027 346178343 /nfs/dbraw/zinc/17/83/43/346178343.db2.gz BGRDJVQIUAPLBA-RKDXNWHRSA-N 1 2 218.260 0.474 20 30 BCEDLO C[C@H](C#N)C(=O)N[C@H]1CCc2c[nH+]cn2C1 ZINC000587056013 346180648 /nfs/dbraw/zinc/18/06/48/346180648.db2.gz BGRDJVQIUAPLBA-BDAKNGLRSA-N 1 2 218.260 0.474 20 30 BCEDLO C[C@@H]1C[N@H+](CCC(C)(C)C#N)CC(=O)N1 ZINC000336236340 346221299 /nfs/dbraw/zinc/22/12/99/346221299.db2.gz FFLRVQXKEHZTEE-SECBINFHSA-N 1 2 209.293 0.747 20 30 BCEDLO C[C@@H]1C[N@@H+](CCC(C)(C)C#N)CC(=O)N1 ZINC000336236340 346221303 /nfs/dbraw/zinc/22/13/03/346221303.db2.gz FFLRVQXKEHZTEE-SECBINFHSA-N 1 2 209.293 0.747 20 30 BCEDLO C=CCNC(=O)C[NH2+][C@H](C)c1cc(C)on1 ZINC000281922181 346371583 /nfs/dbraw/zinc/37/15/83/346371583.db2.gz APOGFVCHJUXFJX-SECBINFHSA-N 1 2 223.276 0.936 20 30 BCEDLO CC(C)[N@H+](CC(N)=O)Cc1ccc(C#N)cn1 ZINC000580698314 346541734 /nfs/dbraw/zinc/54/17/34/346541734.db2.gz JOOIVXDJKUXGQG-UHFFFAOYSA-N 1 2 232.287 0.649 20 30 BCEDLO CC(C)[N@@H+](CC(N)=O)Cc1ccc(C#N)cn1 ZINC000580698314 346541737 /nfs/dbraw/zinc/54/17/37/346541737.db2.gz JOOIVXDJKUXGQG-UHFFFAOYSA-N 1 2 232.287 0.649 20 30 BCEDLO C[C@@H]1COCC[N@@H+]1CCNc1ccnc(C#N)c1 ZINC000587877998 346597558 /nfs/dbraw/zinc/59/75/58/346597558.db2.gz WCHQCXLKUORHDV-LLVKDONJSA-N 1 2 246.314 0.508 20 30 BCEDLO C[C@@H]1COCC[N@H+]1CCNc1ccnc(C#N)c1 ZINC000587877998 346597560 /nfs/dbraw/zinc/59/75/60/346597560.db2.gz WCHQCXLKUORHDV-LLVKDONJSA-N 1 2 246.314 0.508 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCO[C@](C)(COC)C1 ZINC000626172168 346713948 /nfs/dbraw/zinc/71/39/48/346713948.db2.gz RYKFJNHVAUDBLO-LBPRGKRZSA-N 1 2 242.319 0.026 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCO[C@](C)(COC)C1 ZINC000626172168 346713950 /nfs/dbraw/zinc/71/39/50/346713950.db2.gz RYKFJNHVAUDBLO-LBPRGKRZSA-N 1 2 242.319 0.026 20 30 BCEDLO Cc1[nH]nc(NC(=O)Cn2cc[nH+]c2)c1C#N ZINC000589715986 346730735 /nfs/dbraw/zinc/73/07/35/346730735.db2.gz AXUSFCOUEZNGMQ-UHFFFAOYSA-N 1 2 230.231 0.425 20 30 BCEDLO Cc1cn2c([nH+]1)CN(CCOCCC#N)CC2 ZINC000590173445 346787964 /nfs/dbraw/zinc/78/79/64/346787964.db2.gz PJKZTJYFJNCKNR-UHFFFAOYSA-N 1 2 234.303 0.937 20 30 BCEDLO CNC(=O)C1C[NH+](C[C@@H](C#N)CCC#N)C1 ZINC000184784957 347177438 /nfs/dbraw/zinc/17/74/38/347177438.db2.gz WFTONWMASVJNAJ-SECBINFHSA-N 1 2 220.276 0.108 20 30 BCEDLO CC(C)(C(=O)N1CC(C#N)C1)c1c[nH+]c[nH]1 ZINC000590481562 347350528 /nfs/dbraw/zinc/35/05/28/347350528.db2.gz FFTFHUOQYYXOTO-UHFFFAOYSA-N 1 2 218.260 0.669 20 30 BCEDLO NC(=O)[C@@H]1C[N@H+](CC#Cc2ccccc2)CCO1 ZINC000191974840 347365050 /nfs/dbraw/zinc/36/50/50/347365050.db2.gz ZWJFINOASJVXNA-ZDUSSCGKSA-N 1 2 244.294 0.224 20 30 BCEDLO NC(=O)[C@@H]1C[N@@H+](CC#Cc2ccccc2)CCO1 ZINC000191974840 347365052 /nfs/dbraw/zinc/36/50/52/347365052.db2.gz ZWJFINOASJVXNA-ZDUSSCGKSA-N 1 2 244.294 0.224 20 30 BCEDLO N#CCC[N@H+](CCc1c[nH]nn1)CC1CC1 ZINC000590602946 347475973 /nfs/dbraw/zinc/47/59/73/347475973.db2.gz JISKLDJHJIGMRQ-UHFFFAOYSA-N 1 2 219.292 0.973 20 30 BCEDLO N#CCC[N@@H+](CCc1c[nH]nn1)CC1CC1 ZINC000590602946 347475974 /nfs/dbraw/zinc/47/59/74/347475974.db2.gz JISKLDJHJIGMRQ-UHFFFAOYSA-N 1 2 219.292 0.973 20 30 BCEDLO N#CCC[N@H+](CCc1cn[nH]n1)CC1CC1 ZINC000590602946 347475976 /nfs/dbraw/zinc/47/59/76/347475976.db2.gz JISKLDJHJIGMRQ-UHFFFAOYSA-N 1 2 219.292 0.973 20 30 BCEDLO N#CCC[N@@H+](CCc1cn[nH]n1)CC1CC1 ZINC000590602946 347475977 /nfs/dbraw/zinc/47/59/77/347475977.db2.gz JISKLDJHJIGMRQ-UHFFFAOYSA-N 1 2 219.292 0.973 20 30 BCEDLO C#C[C@H](C)NC(=O)N1CC[C@H](c2[nH+]ccn2C)C1 ZINC000364879422 347578007 /nfs/dbraw/zinc/57/80/07/347578007.db2.gz IJKDNXXQQXPAIY-QWRGUYRKSA-N 1 2 246.314 0.941 20 30 BCEDLO C[N@H+](CCC#N)C[C@H](O)CN1CC(C)(F)C1 ZINC000591241784 347633158 /nfs/dbraw/zinc/63/31/58/347633158.db2.gz QRQBMCBPLBGOBK-JTQLQIEISA-N 1 2 229.299 0.237 20 30 BCEDLO C[N@@H+](CCC#N)C[C@H](O)CN1CC(C)(F)C1 ZINC000591241784 347633160 /nfs/dbraw/zinc/63/31/60/347633160.db2.gz QRQBMCBPLBGOBK-JTQLQIEISA-N 1 2 229.299 0.237 20 30 BCEDLO C=C[C@H]([NH2+]C[C@@H]1CCO[C@H]1C=C)C(=O)OC ZINC000591610036 347683108 /nfs/dbraw/zinc/68/31/08/347683108.db2.gz ZOFBFCXCNFXJAZ-DCAQKATOSA-N 1 2 225.288 0.895 20 30 BCEDLO C=CCOCCNC(=O)[C@H]1CCc2[nH+]ccn2C1 ZINC000365005624 347695230 /nfs/dbraw/zinc/69/52/30/347695230.db2.gz RVFICWKEMFTXOT-NSHDSACASA-N 1 2 249.314 0.764 20 30 BCEDLO Cn1cc[nH+]c1[C@H](NCCC#N)C(C)(C)CO ZINC000592432163 347778536 /nfs/dbraw/zinc/77/85/36/347778536.db2.gz HZNSTDHHQXLUMA-JTQLQIEISA-N 1 2 236.319 0.983 20 30 BCEDLO N#Cc1cnccc1C[NH+]1CCC(O)CC1 ZINC000592059076 347732387 /nfs/dbraw/zinc/73/23/87/347732387.db2.gz UWIBIOINWZPJLL-UHFFFAOYSA-N 1 2 217.272 0.910 20 30 BCEDLO COC(=O)[C@H]1CC[N@H+](Cc2ccncc2C#N)C1 ZINC000592060991 347732635 /nfs/dbraw/zinc/73/26/35/347732635.db2.gz HSKUVROLEDRLHJ-NSHDSACASA-N 1 2 245.282 0.948 20 30 BCEDLO COC(=O)[C@H]1CC[N@@H+](Cc2ccncc2C#N)C1 ZINC000592060991 347732638 /nfs/dbraw/zinc/73/26/38/347732638.db2.gz HSKUVROLEDRLHJ-NSHDSACASA-N 1 2 245.282 0.948 20 30 BCEDLO CC(=O)N[C@H]1CC[N@H+](Cc2ccncc2C#N)C1 ZINC000592125456 347737978 /nfs/dbraw/zinc/73/79/78/347737978.db2.gz XXCLNPRUNBOIPZ-ZDUSSCGKSA-N 1 2 244.298 0.664 20 30 BCEDLO CC(=O)N[C@H]1CC[N@@H+](Cc2ccncc2C#N)C1 ZINC000592125456 347737981 /nfs/dbraw/zinc/73/79/81/347737981.db2.gz XXCLNPRUNBOIPZ-ZDUSSCGKSA-N 1 2 244.298 0.664 20 30 BCEDLO N#Cc1cnccc1C[N@H+]1CCOC[C@@H](O)C1 ZINC000592124367 347738429 /nfs/dbraw/zinc/73/84/29/347738429.db2.gz DQIJTFGWZAEIHV-LBPRGKRZSA-N 1 2 233.271 0.146 20 30 BCEDLO N#Cc1cnccc1C[N@@H+]1CCOC[C@@H](O)C1 ZINC000592124367 347738430 /nfs/dbraw/zinc/73/84/30/347738430.db2.gz DQIJTFGWZAEIHV-LBPRGKRZSA-N 1 2 233.271 0.146 20 30 BCEDLO Cc1cc(C[N@@H+]2CC[C@](O)(CC#N)C2)no1 ZINC000592147301 347739922 /nfs/dbraw/zinc/73/99/22/347739922.db2.gz NLWQUHWWJHFGQJ-LLVKDONJSA-N 1 2 221.260 0.834 20 30 BCEDLO Cc1cc(C[N@H+]2CC[C@](O)(CC#N)C2)no1 ZINC000592147301 347739925 /nfs/dbraw/zinc/73/99/25/347739925.db2.gz NLWQUHWWJHFGQJ-LLVKDONJSA-N 1 2 221.260 0.834 20 30 BCEDLO COC(=O)[C@@H]1C[C@H](O)C[N@H+](CC2(C#N)CC2)C1 ZINC000592191988 347749637 /nfs/dbraw/zinc/74/96/37/347749637.db2.gz BFPDSVBMVIMAGP-ZJUUUORDSA-N 1 2 238.287 0.146 20 30 BCEDLO COC(=O)[C@@H]1C[C@H](O)C[N@@H+](CC2(C#N)CC2)C1 ZINC000592191988 347749639 /nfs/dbraw/zinc/74/96/39/347749639.db2.gz BFPDSVBMVIMAGP-ZJUUUORDSA-N 1 2 238.287 0.146 20 30 BCEDLO COc1ncncc1C[N@@H+]1CC[C@](O)(CC#N)C1 ZINC000592524891 347794956 /nfs/dbraw/zinc/79/49/56/347794956.db2.gz HQCIYWQZKMSECT-GFCCVEGCSA-N 1 2 248.286 0.336 20 30 BCEDLO COc1ncncc1C[N@H+]1CC[C@](O)(CC#N)C1 ZINC000592524891 347794959 /nfs/dbraw/zinc/79/49/59/347794959.db2.gz HQCIYWQZKMSECT-GFCCVEGCSA-N 1 2 248.286 0.336 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)[C@@H]1CC12CC2 ZINC000593153602 347865861 /nfs/dbraw/zinc/86/58/61/347865861.db2.gz WZSHLTKSKGGQFA-GXSJLCMTSA-N 1 2 221.304 0.747 20 30 BCEDLO CO[C@@H](C)CCC(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000593154784 347866481 /nfs/dbraw/zinc/86/64/81/347866481.db2.gz CTVBEWFDYNIQTH-JQWIXIFHSA-N 1 2 241.335 0.762 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)CCn1cccc1 ZINC000593154503 347866506 /nfs/dbraw/zinc/86/65/06/347866506.db2.gz XQYXJXIBPVYIIM-CYBMUJFWSA-N 1 2 248.330 0.838 20 30 BCEDLO CC[C@H](C#N)C(=O)N[C@H]1CCn2cc[nH+]c2C1 ZINC000593618798 347916195 /nfs/dbraw/zinc/91/61/95/347916195.db2.gz VDIMFKHCGRTMCD-ZJUUUORDSA-N 1 2 232.287 0.864 20 30 BCEDLO CC[C@H](CC#N)[NH2+]CC(=O)NC[C@@H]1CCCO1 ZINC000594009999 347985660 /nfs/dbraw/zinc/98/56/60/347985660.db2.gz TXUJVNGAFDUKSP-MNOVXSKESA-N 1 2 239.319 0.563 20 30 BCEDLO N#CC[C@]1(O)CC[N@H+](Cc2ccc(C#N)cn2)C1 ZINC000594015108 347989615 /nfs/dbraw/zinc/98/96/15/347989615.db2.gz FRLZWRBXMVRPBH-ZDUSSCGKSA-N 1 2 242.282 0.804 20 30 BCEDLO N#CC[C@]1(O)CC[N@@H+](Cc2ccc(C#N)cn2)C1 ZINC000594015108 347989618 /nfs/dbraw/zinc/98/96/18/347989618.db2.gz FRLZWRBXMVRPBH-ZDUSSCGKSA-N 1 2 242.282 0.804 20 30 BCEDLO CC[C@@](C)(C#N)NC(=O)[C@@H]1C[N@H+](C)CCO1 ZINC000531295238 348009880 /nfs/dbraw/zinc/00/98/80/348009880.db2.gz QSUBRGPUYRRWKL-ONGXEEELSA-N 1 2 225.292 0.125 20 30 BCEDLO CC[C@@](C)(C#N)NC(=O)[C@@H]1C[N@@H+](C)CCO1 ZINC000531295238 348009882 /nfs/dbraw/zinc/00/98/82/348009882.db2.gz QSUBRGPUYRRWKL-ONGXEEELSA-N 1 2 225.292 0.125 20 30 BCEDLO CO[C@@](C)(CO)CNc1cc(C)[nH+]cc1C#N ZINC000594590132 348078494 /nfs/dbraw/zinc/07/84/94/348078494.db2.gz UOXAHCGPTCXBPX-GFCCVEGCSA-N 1 2 235.287 0.493 20 30 BCEDLO C[C@H](C[NH+]1CC(CC#N)C1)S(C)(=O)=O ZINC000594715718 348105503 /nfs/dbraw/zinc/10/55/03/348105503.db2.gz AQTWKSBKFNMELX-MRVPVSSYSA-N 1 2 216.306 0.265 20 30 BCEDLO C=CCOCCC[NH2+][C@H](C=C)C(=O)OC ZINC000594732233 348109070 /nfs/dbraw/zinc/10/90/70/348109070.db2.gz VMWZGEQUFYZOGG-SNVBAGLBSA-N 1 2 213.277 0.896 20 30 BCEDLO C[C@]1(C#N)CCC[N@H+](CCc2c[nH]nn2)C1 ZINC000595428533 348247503 /nfs/dbraw/zinc/24/75/03/348247503.db2.gz YMPTWMGPIKOOIO-LLVKDONJSA-N 1 2 219.292 0.973 20 30 BCEDLO C[C@]1(C#N)CCC[N@@H+](CCc2c[nH]nn2)C1 ZINC000595428533 348247504 /nfs/dbraw/zinc/24/75/04/348247504.db2.gz YMPTWMGPIKOOIO-LLVKDONJSA-N 1 2 219.292 0.973 20 30 BCEDLO C[C@]1(C#N)CCC[N@H+](CCc2cn[nH]n2)C1 ZINC000595428533 348247506 /nfs/dbraw/zinc/24/75/06/348247506.db2.gz YMPTWMGPIKOOIO-LLVKDONJSA-N 1 2 219.292 0.973 20 30 BCEDLO C[C@]1(C#N)CCC[N@@H+](CCc2cn[nH]n2)C1 ZINC000595428533 348247508 /nfs/dbraw/zinc/24/75/08/348247508.db2.gz YMPTWMGPIKOOIO-LLVKDONJSA-N 1 2 219.292 0.973 20 30 BCEDLO C=CC[N@@H+](C)[C@@H](CCC(=O)OC)C(=O)OC ZINC000595446382 348251081 /nfs/dbraw/zinc/25/10/81/348251081.db2.gz KVXCENXHXQRJFM-VIFPVBQESA-N 1 2 229.276 0.599 20 30 BCEDLO C=CC[N@H+](C)[C@@H](CCC(=O)OC)C(=O)OC ZINC000595446382 348251084 /nfs/dbraw/zinc/25/10/84/348251084.db2.gz KVXCENXHXQRJFM-VIFPVBQESA-N 1 2 229.276 0.599 20 30 BCEDLO CC[N@H+](CCC#N)CCN1C(=O)CN(C)C1=O ZINC000595332200 348228245 /nfs/dbraw/zinc/22/82/45/348228245.db2.gz GTVGKSKBHWFVFH-UHFFFAOYSA-N 1 2 238.291 0.116 20 30 BCEDLO CC[N@@H+](CCC#N)CCN1C(=O)CN(C)C1=O ZINC000595332200 348228247 /nfs/dbraw/zinc/22/82/47/348228247.db2.gz GTVGKSKBHWFVFH-UHFFFAOYSA-N 1 2 238.291 0.116 20 30 BCEDLO CCN1OC[C@@H]([N@@H+]2CCC[C@H](CC#N)C2)C1=O ZINC000595623584 348291969 /nfs/dbraw/zinc/29/19/69/348291969.db2.gz UMBBCXOOEHZFBQ-GHMZBOCLSA-N 1 2 237.303 0.774 20 30 BCEDLO CCN1OC[C@@H]([N@H+]2CCC[C@H](CC#N)C2)C1=O ZINC000595623584 348291970 /nfs/dbraw/zinc/29/19/70/348291970.db2.gz UMBBCXOOEHZFBQ-GHMZBOCLSA-N 1 2 237.303 0.774 20 30 BCEDLO CN(C)C(=O)C[N@H+](C)[C@@H]1CCC[C@@H]1C#N ZINC000037270699 348296472 /nfs/dbraw/zinc/29/64/72/348296472.db2.gz BWEUTVNDYFTQKC-NXEZZACHSA-N 1 2 209.293 0.699 20 30 BCEDLO CN(C)C(=O)C[N@@H+](C)[C@@H]1CCC[C@@H]1C#N ZINC000037270699 348296475 /nfs/dbraw/zinc/29/64/75/348296475.db2.gz BWEUTVNDYFTQKC-NXEZZACHSA-N 1 2 209.293 0.699 20 30 BCEDLO COCC#CC[N@@H+]1CC2CC1(C(=O)OC)C2 ZINC000595682418 348312418 /nfs/dbraw/zinc/31/24/18/348312418.db2.gz GTMFFGNIFYZBEX-UHFFFAOYSA-N 1 2 223.272 0.274 20 30 BCEDLO COCC#CC[N@H+]1CC2CC1(C(=O)OC)C2 ZINC000595682418 348312420 /nfs/dbraw/zinc/31/24/20/348312420.db2.gz GTMFFGNIFYZBEX-UHFFFAOYSA-N 1 2 223.272 0.274 20 30 BCEDLO C[N@H+](C[C@H](C#N)CCC#N)C[C@H]1COCCO1 ZINC000595735783 348318296 /nfs/dbraw/zinc/31/82/96/348318296.db2.gz CPOKHZHODZNYND-RYUDHWBXSA-N 1 2 237.303 0.777 20 30 BCEDLO C[N@@H+](C[C@H](C#N)CCC#N)C[C@H]1COCCO1 ZINC000595735783 348318298 /nfs/dbraw/zinc/31/82/98/348318298.db2.gz CPOKHZHODZNYND-RYUDHWBXSA-N 1 2 237.303 0.777 20 30 BCEDLO CNC(=O)CCC[N@H+]([C@@H](C)C#N)C1CC1 ZINC000595710272 348322230 /nfs/dbraw/zinc/32/22/30/348322230.db2.gz OVDXZINPHPLUAA-VIFPVBQESA-N 1 2 209.293 0.889 20 30 BCEDLO CNC(=O)CCC[N@@H+]([C@@H](C)C#N)C1CC1 ZINC000595710272 348322231 /nfs/dbraw/zinc/32/22/31/348322231.db2.gz OVDXZINPHPLUAA-VIFPVBQESA-N 1 2 209.293 0.889 20 30 BCEDLO N#Cc1cnccc1C[N@@H+]1CC[C@@]2(O)C[C@H]2C1 ZINC000595756990 348331234 /nfs/dbraw/zinc/33/12/34/348331234.db2.gz JNFOENVRMBKIMJ-QWHCGFSZSA-N 1 2 229.283 0.910 20 30 BCEDLO N#Cc1cnccc1C[N@H+]1CC[C@@]2(O)C[C@H]2C1 ZINC000595756990 348331237 /nfs/dbraw/zinc/33/12/37/348331237.db2.gz JNFOENVRMBKIMJ-QWHCGFSZSA-N 1 2 229.283 0.910 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+](C)CC1=CCCOC1 ZINC000595746699 348340119 /nfs/dbraw/zinc/34/01/19/348340119.db2.gz BLMOWTSWDCBNCG-NSHDSACASA-N 1 2 225.288 0.993 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+](C)CC1=CCCOC1 ZINC000595746699 348340122 /nfs/dbraw/zinc/34/01/22/348340122.db2.gz BLMOWTSWDCBNCG-NSHDSACASA-N 1 2 225.288 0.993 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@@H+]1CC[C@@](C)(C#N)C1 ZINC000595832333 348366653 /nfs/dbraw/zinc/36/66/53/348366653.db2.gz AVSCQVPPWZLNKZ-JQWIXIFHSA-N 1 2 221.304 0.913 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@H+]1CC[C@@](C)(C#N)C1 ZINC000595832333 348366656 /nfs/dbraw/zinc/36/66/56/348366656.db2.gz AVSCQVPPWZLNKZ-JQWIXIFHSA-N 1 2 221.304 0.913 20 30 BCEDLO C[C@@]1(C#N)CC[N@H+](CC(=O)N2CCOCC2)C1 ZINC000595834351 348368189 /nfs/dbraw/zinc/36/81/89/348368189.db2.gz JEINBWAZESCNOE-LBPRGKRZSA-N 1 2 237.303 0.081 20 30 BCEDLO C[C@@]1(C#N)CC[N@@H+](CC(=O)N2CCOCC2)C1 ZINC000595834351 348368192 /nfs/dbraw/zinc/36/81/92/348368192.db2.gz JEINBWAZESCNOE-LBPRGKRZSA-N 1 2 237.303 0.081 20 30 BCEDLO COCCCNC(=O)C[N@@H+]1CC[C@](C)(C#N)C1 ZINC000595834542 348368407 /nfs/dbraw/zinc/36/84/07/348368407.db2.gz MBBCCBNIJUMWRX-GFCCVEGCSA-N 1 2 239.319 0.375 20 30 BCEDLO COCCCNC(=O)C[N@H+]1CC[C@](C)(C#N)C1 ZINC000595834542 348368410 /nfs/dbraw/zinc/36/84/10/348368410.db2.gz MBBCCBNIJUMWRX-GFCCVEGCSA-N 1 2 239.319 0.375 20 30 BCEDLO C[C@@]1(C#N)CCN(CCC[NH+]2CCOCC2)C1 ZINC000595837115 348370759 /nfs/dbraw/zinc/37/07/59/348370759.db2.gz DJULOAPAPWZTBS-ZDUSSCGKSA-N 1 2 237.347 0.944 20 30 BCEDLO C[C@@H](C[N@@H+]1CC[C@](C)(C#N)C1)CS(C)(=O)=O ZINC000595838043 348372079 /nfs/dbraw/zinc/37/20/79/348372079.db2.gz PRXUQIIQKKVZQK-WDEREUQCSA-N 1 2 244.360 0.903 20 30 BCEDLO C[C@@H](C[N@H+]1CC[C@](C)(C#N)C1)CS(C)(=O)=O ZINC000595838043 348372081 /nfs/dbraw/zinc/37/20/81/348372081.db2.gz PRXUQIIQKKVZQK-WDEREUQCSA-N 1 2 244.360 0.903 20 30 BCEDLO CCOC(=O)COCC[N@@H+]1CC[C@](C)(C#N)C1 ZINC000595841783 348377355 /nfs/dbraw/zinc/37/73/55/348377355.db2.gz ODPHTNREHXDUNI-GFCCVEGCSA-N 1 2 240.303 0.802 20 30 BCEDLO CCOC(=O)COCC[N@H+]1CC[C@](C)(C#N)C1 ZINC000595841783 348377357 /nfs/dbraw/zinc/37/73/57/348377357.db2.gz ODPHTNREHXDUNI-GFCCVEGCSA-N 1 2 240.303 0.802 20 30 BCEDLO CN1CCC[C@H]([N@@H+]2CC[C@@](C)(C#N)C2)C1=O ZINC000595845011 348353881 /nfs/dbraw/zinc/35/38/81/348353881.db2.gz XNFXCGZRWMDFDK-JQWIXIFHSA-N 1 2 221.304 0.843 20 30 BCEDLO CN1CCC[C@H]([N@H+]2CC[C@@](C)(C#N)C2)C1=O ZINC000595845011 348353883 /nfs/dbraw/zinc/35/38/83/348353883.db2.gz XNFXCGZRWMDFDK-JQWIXIFHSA-N 1 2 221.304 0.843 20 30 BCEDLO CN(C)C(=O)N(C)[C@H]1CC[N@H+](CCC#N)C1 ZINC000595828713 348365117 /nfs/dbraw/zinc/36/51/17/348365117.db2.gz VNRIUAANWMBEGL-JTQLQIEISA-N 1 2 224.308 0.588 20 30 BCEDLO CN(C)C(=O)N(C)[C@H]1CC[N@@H+](CCC#N)C1 ZINC000595828713 348365119 /nfs/dbraw/zinc/36/51/19/348365119.db2.gz VNRIUAANWMBEGL-JTQLQIEISA-N 1 2 224.308 0.588 20 30 BCEDLO CN(CC[NH+]1CCOCC1)c1cc(C#N)cnn1 ZINC000596103863 348440141 /nfs/dbraw/zinc/44/01/41/348440141.db2.gz HGAFPCGTGQLYSN-UHFFFAOYSA-N 1 2 247.302 0.117 20 30 BCEDLO C=CCCOCC(=O)N[C@@H](C)Cn1cc[nH+]c1 ZINC000147371086 490174019 /nfs/dbraw/zinc/17/40/19/490174019.db2.gz CMAHFPAUBMGGQW-NSHDSACASA-N 1 2 237.303 0.981 20 30 BCEDLO CN(Cc1c[nH+]c[nH]1)C(=O)c1cc(C#N)cn1C ZINC000596439823 348548259 /nfs/dbraw/zinc/54/82/59/348548259.db2.gz GRZKEFJVIPUKAN-UHFFFAOYSA-N 1 2 243.270 0.892 20 30 BCEDLO CN(Cc1c[nH]c[nH+]1)C(=O)c1cc(C#N)cn1C ZINC000596439823 348548261 /nfs/dbraw/zinc/54/82/61/348548261.db2.gz GRZKEFJVIPUKAN-UHFFFAOYSA-N 1 2 243.270 0.892 20 30 BCEDLO C[C@@H](Nc1ccnc(C#N)n1)c1[nH+]ccn1C ZINC000596541528 348583699 /nfs/dbraw/zinc/58/36/99/348583699.db2.gz HEQOZVOYLAVOGO-MRVPVSSYSA-N 1 2 228.259 0.677 20 30 BCEDLO C[C@@H](C#N)CNC(=O)N[C@H](C)c1[nH+]ccn1C ZINC000596552661 348576415 /nfs/dbraw/zinc/57/64/15/348576415.db2.gz UGLQPOHQWVZLBN-DTWKUNHWSA-N 1 2 235.291 0.940 20 30 BCEDLO C[C@@H](CC#N)C(=O)NCC[N@@H+]1CCO[C@@H](C)C1 ZINC000597051598 348653382 /nfs/dbraw/zinc/65/33/82/348653382.db2.gz DSPQFOCCGMZGFJ-QWRGUYRKSA-N 1 2 239.319 0.373 20 30 BCEDLO C[C@@H](CC#N)C(=O)NCC[N@H+]1CCO[C@@H](C)C1 ZINC000597051598 348653384 /nfs/dbraw/zinc/65/33/84/348653384.db2.gz DSPQFOCCGMZGFJ-QWRGUYRKSA-N 1 2 239.319 0.373 20 30 BCEDLO CN(CCC#N)C(=O)[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000596910385 348632217 /nfs/dbraw/zinc/63/22/17/348632217.db2.gz LPCUCJKFKUVQGH-SECBINFHSA-N 1 2 232.287 0.887 20 30 BCEDLO CN(CCC#N)C(=O)[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000596910385 348632218 /nfs/dbraw/zinc/63/22/18/348632218.db2.gz LPCUCJKFKUVQGH-SECBINFHSA-N 1 2 232.287 0.887 20 30 BCEDLO N#CCN(C(=O)[C@@H]1CCc2c[nH+]cn2C1)C1CC1 ZINC000596917044 348633972 /nfs/dbraw/zinc/63/39/72/348633972.db2.gz UYBISDPQISWBGO-SNVBAGLBSA-N 1 2 244.298 0.960 20 30 BCEDLO N#CCN(C(=O)[C@H]1CCc2c[nH+]cn2C1)C1CC1 ZINC000596917043 348634144 /nfs/dbraw/zinc/63/41/44/348634144.db2.gz UYBISDPQISWBGO-JTQLQIEISA-N 1 2 244.298 0.960 20 30 BCEDLO C=C(C)C[NH+]1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000067130488 348734650 /nfs/dbraw/zinc/73/46/50/348734650.db2.gz CQFMJABPOLOVRD-LBPRGKRZSA-N 1 2 238.331 0.886 20 30 BCEDLO C[C@H](CC#N)C(=O)N(C)Cc1[nH]cc[nH+]1 ZINC000597178268 348680787 /nfs/dbraw/zinc/68/07/87/348680787.db2.gz PVEKBEORAJVMLQ-MRVPVSSYSA-N 1 2 206.249 0.918 20 30 BCEDLO CC1(C#N)CN(C(=O)[C@H]2CCc3[nH+]c[nH]c3C2)C1 ZINC000597604983 348768334 /nfs/dbraw/zinc/76/83/34/348768334.db2.gz SFEIEQPZRAGHQO-VIFPVBQESA-N 1 2 244.298 0.887 20 30 BCEDLO CC1(C#N)CN(C(=O)[C@H]2CCc3[nH]c[nH+]c3C2)C1 ZINC000597604983 348768335 /nfs/dbraw/zinc/76/83/35/348768335.db2.gz SFEIEQPZRAGHQO-VIFPVBQESA-N 1 2 244.298 0.887 20 30 BCEDLO CC(C)N1CC[C@@H]([NH2+][C@@H](C)CC#N)C1=O ZINC000308830988 348760926 /nfs/dbraw/zinc/76/09/26/348760926.db2.gz AKHNATVVBFJPPH-VHSXEESVSA-N 1 2 209.293 0.887 20 30 BCEDLO CCN(C(=O)[C@H]1C[N@H+](C)CCO1)[C@H](C)C#N ZINC000598359256 348944229 /nfs/dbraw/zinc/94/42/29/348944229.db2.gz NCMXNLXDVWOTDA-NXEZZACHSA-N 1 2 225.292 0.078 20 30 BCEDLO CCN(C(=O)[C@H]1C[N@@H+](C)CCO1)[C@H](C)C#N ZINC000598359256 348944230 /nfs/dbraw/zinc/94/42/30/348944230.db2.gz NCMXNLXDVWOTDA-NXEZZACHSA-N 1 2 225.292 0.078 20 30 BCEDLO CC(C)(C#N)C[C@@H](O)C[N@@H+]1CCn2cncc2C1 ZINC000598618437 349001877 /nfs/dbraw/zinc/00/18/77/349001877.db2.gz YGCDDPZUHAAIHV-GFCCVEGCSA-N 1 2 248.330 0.999 20 30 BCEDLO CC(C)(C#N)C[C@@H](O)C[N@H+]1CCn2cncc2C1 ZINC000598618437 349001878 /nfs/dbraw/zinc/00/18/78/349001878.db2.gz YGCDDPZUHAAIHV-GFCCVEGCSA-N 1 2 248.330 0.999 20 30 BCEDLO CC(C)(C#N)C[C@@H](O)CN1CCn2c[nH+]cc2C1 ZINC000598618437 349001880 /nfs/dbraw/zinc/00/18/80/349001880.db2.gz YGCDDPZUHAAIHV-GFCCVEGCSA-N 1 2 248.330 0.999 20 30 BCEDLO C[C@]1(C#N)CCN(C(=O)Cn2cc[nH+]c2)C1 ZINC000598409001 348965313 /nfs/dbraw/zinc/96/53/13/348965313.db2.gz OLTBUODEBVBGMV-LLVKDONJSA-N 1 2 218.260 0.645 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)CCCF ZINC000598836305 349052356 /nfs/dbraw/zinc/05/23/56/349052356.db2.gz FWCHQOLOYHAUNS-SNVBAGLBSA-N 1 2 215.272 0.696 20 30 BCEDLO C[N@@H+]1CCOC[C@@H]1CNc1cccnc1C#N ZINC000599160064 349108779 /nfs/dbraw/zinc/10/87/79/349108779.db2.gz CVAWNGHRGBGWJS-JTQLQIEISA-N 1 2 232.287 0.696 20 30 BCEDLO C[N@H+]1CCOC[C@@H]1CNc1cccnc1C#N ZINC000599160064 349108782 /nfs/dbraw/zinc/10/87/82/349108782.db2.gz CVAWNGHRGBGWJS-JTQLQIEISA-N 1 2 232.287 0.696 20 30 BCEDLO C[C@@H](CC#N)[NH2+]CC(=O)NC1CCCC1 ZINC000308927959 349123947 /nfs/dbraw/zinc/12/39/47/349123947.db2.gz DOIYZEDCRQHVFH-VIFPVBQESA-N 1 2 209.293 0.937 20 30 BCEDLO C=CC[N@@H+](CCC#N)CCc1cn(C)nn1 ZINC000599429702 349187614 /nfs/dbraw/zinc/18/76/14/349187614.db2.gz QPVINIFYGOERED-UHFFFAOYSA-N 1 2 219.292 0.759 20 30 BCEDLO C=CC[N@H+](CCC#N)CCc1cn(C)nn1 ZINC000599429702 349187617 /nfs/dbraw/zinc/18/76/17/349187617.db2.gz QPVINIFYGOERED-UHFFFAOYSA-N 1 2 219.292 0.759 20 30 BCEDLO N#Cc1ccc(C[N@H+]2CCC[C@H]2C(N)=O)nc1 ZINC000599602805 349232869 /nfs/dbraw/zinc/23/28/69/349232869.db2.gz QFTIDQCEBWACQM-NSHDSACASA-N 1 2 230.271 0.403 20 30 BCEDLO N#Cc1ccc(C[N@@H+]2CCC[C@H]2C(N)=O)nc1 ZINC000599602805 349232873 /nfs/dbraw/zinc/23/28/73/349232873.db2.gz QFTIDQCEBWACQM-NSHDSACASA-N 1 2 230.271 0.403 20 30 BCEDLO Cn1cc(CC[N@@H+]2CC[C@](C)(C#N)C2)nn1 ZINC000599475670 349198013 /nfs/dbraw/zinc/19/80/13/349198013.db2.gz VXUXBHVWMJGYKC-LLVKDONJSA-N 1 2 219.292 0.593 20 30 BCEDLO Cn1cc(CC[N@H+]2CC[C@](C)(C#N)C2)nn1 ZINC000599475670 349198016 /nfs/dbraw/zinc/19/80/16/349198016.db2.gz VXUXBHVWMJGYKC-LLVKDONJSA-N 1 2 219.292 0.593 20 30 BCEDLO C[C@H](CC#N)n1[nH]c2c(c1=O)C[NH2+]CC2 ZINC000601935651 349389518 /nfs/dbraw/zinc/38/95/18/349389518.db2.gz LHEVVVNCDXSOHA-HTQZYQBOSA-N 1 2 206.249 0.096 20 30 BCEDLO C=C[C@H](C)NC(=O)[C@H]1COCC[N@H+]1CC ZINC000342403097 538046465 /nfs/dbraw/zinc/04/64/65/538046465.db2.gz OUOZKJHCJMNBHI-VHSXEESVSA-N 1 2 212.293 0.398 20 30 BCEDLO C=C[C@H](C)NC(=O)[C@H]1COCC[N@@H+]1CC ZINC000342403097 538046470 /nfs/dbraw/zinc/04/64/70/538046470.db2.gz OUOZKJHCJMNBHI-VHSXEESVSA-N 1 2 212.293 0.398 20 30 BCEDLO CC#CCC[NH+]1CCN(S(=O)(=O)CC)CC1 ZINC000155323898 191081184 /nfs/dbraw/zinc/08/11/84/191081184.db2.gz RXXRRWIPXIXYAF-UHFFFAOYSA-N 1 2 244.360 0.367 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+](C)CCOCCOC ZINC000309347585 350326860 /nfs/dbraw/zinc/32/68/60/350326860.db2.gz ZICASFIUWPQOTD-SNVBAGLBSA-N 1 2 231.292 0.309 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+](C)CCOCCOC ZINC000309347585 350326862 /nfs/dbraw/zinc/32/68/62/350326862.db2.gz ZICASFIUWPQOTD-SNVBAGLBSA-N 1 2 231.292 0.309 20 30 BCEDLO C=CC[N@@H+](CC[C@H](C)O)[C@@H]1CCS(=O)(=O)C1 ZINC000336659789 350422937 /nfs/dbraw/zinc/42/29/37/350422937.db2.gz AOABBOUWKHSXBL-WDEREUQCSA-N 1 2 247.360 0.432 20 30 BCEDLO C=CC[N@H+](CC[C@H](C)O)[C@@H]1CCS(=O)(=O)C1 ZINC000336659789 350422939 /nfs/dbraw/zinc/42/29/39/350422939.db2.gz AOABBOUWKHSXBL-WDEREUQCSA-N 1 2 247.360 0.432 20 30 BCEDLO Cn1nnnc1C[N@H+](C)CCCC(C)(C)C#N ZINC000336706788 350459392 /nfs/dbraw/zinc/45/93/92/350459392.db2.gz OHRPSRVXUISMEA-UHFFFAOYSA-N 1 2 236.323 0.972 20 30 BCEDLO Cn1nnnc1C[N@@H+](C)CCCC(C)(C)C#N ZINC000336706788 350459395 /nfs/dbraw/zinc/45/93/95/350459395.db2.gz OHRPSRVXUISMEA-UHFFFAOYSA-N 1 2 236.323 0.972 20 30 BCEDLO C[C@@H](C#N)CN(C)CC[N@@H+]1CCOC[C@H]1C ZINC000337122846 350558021 /nfs/dbraw/zinc/55/80/21/350558021.db2.gz BTRSYHDBOGHRHA-NWDGAFQWSA-N 1 2 225.336 0.799 20 30 BCEDLO C[C@@H](C#N)CN(C)CC[N@H+]1CCOC[C@H]1C ZINC000337122846 350558024 /nfs/dbraw/zinc/55/80/24/350558024.db2.gz BTRSYHDBOGHRHA-NWDGAFQWSA-N 1 2 225.336 0.799 20 30 BCEDLO C[C@@H](C#N)C[N@H+](C)CCN1CCOC[C@H]1C ZINC000337122846 350558025 /nfs/dbraw/zinc/55/80/25/350558025.db2.gz BTRSYHDBOGHRHA-NWDGAFQWSA-N 1 2 225.336 0.799 20 30 BCEDLO C[C@@H](C#N)C[N@@H+](C)CCN1CCOC[C@H]1C ZINC000337122846 350558027 /nfs/dbraw/zinc/55/80/27/350558027.db2.gz BTRSYHDBOGHRHA-NWDGAFQWSA-N 1 2 225.336 0.799 20 30 BCEDLO C=C[C@H](C(=O)OC)[NH+]1CCC(OCCO)CC1 ZINC000304216527 350645666 /nfs/dbraw/zinc/64/56/66/350645666.db2.gz KBOSIWXYQVTZLU-LLVKDONJSA-N 1 2 243.303 0.187 20 30 BCEDLO C[C@@H](C#N)C(=O)NCCNc1cccc[nH+]1 ZINC000336685322 350931825 /nfs/dbraw/zinc/93/18/25/350931825.db2.gz TZLDYKMWTBOFGZ-VIFPVBQESA-N 1 2 218.260 0.769 20 30 BCEDLO Cn1ncnc1C[N@@H+]1CCC[C@H](CC#N)C1 ZINC000397602499 350957166 /nfs/dbraw/zinc/95/71/66/350957166.db2.gz MHVQUUUFGDVSEA-SNVBAGLBSA-N 1 2 219.292 0.941 20 30 BCEDLO Cn1ncnc1C[N@H+]1CCC[C@H](CC#N)C1 ZINC000397602499 350957168 /nfs/dbraw/zinc/95/71/68/350957168.db2.gz MHVQUUUFGDVSEA-SNVBAGLBSA-N 1 2 219.292 0.941 20 30 BCEDLO C[C@@H](CC#N)NC(=O)CCn1cc[nH+]c1 ZINC000336718449 351141204 /nfs/dbraw/zinc/14/12/04/351141204.db2.gz YKPMDRRTRLLPMF-VIFPVBQESA-N 1 2 206.249 0.692 20 30 BCEDLO COc1cc(C)nc(CO[NH+]=C(N)CCO)c1 ZINC000275421180 351599639 /nfs/dbraw/zinc/59/96/39/351599639.db2.gz DUPKAKCUDUAKHH-UHFFFAOYSA-N 1 2 239.275 0.570 20 30 BCEDLO Cc1nn(Cc2c[nH+]cn2C)c(=O)c(C#N)c1C ZINC000331267730 187532843 /nfs/dbraw/zinc/53/28/43/187532843.db2.gz RPQGLJQWLWZMDA-UHFFFAOYSA-N 1 2 243.270 0.514 20 30 BCEDLO Cc1cc(CO[NH+]=C(N)[C@@H]2CCCO2)on1 ZINC000284416436 351997224 /nfs/dbraw/zinc/99/72/24/351997224.db2.gz NXIIGDULTCFPCY-VIFPVBQESA-N 1 2 225.248 0.951 20 30 BCEDLO Cc1noc(CO[NH+]=C(N)[C@H]2CCCO2)n1 ZINC000284511849 351999205 /nfs/dbraw/zinc/99/92/05/351999205.db2.gz UDCHSWJUHDNVHR-SSDOTTSWSA-N 1 2 226.236 0.346 20 30 BCEDLO CC#CC[N@H+](C)CC(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000339761981 191147343 /nfs/dbraw/zinc/14/73/43/191147343.db2.gz VAQAFNAOQWVGFX-RYUDHWBXSA-N 1 2 238.331 0.577 20 30 BCEDLO CC#CC[N@@H+](C)CC(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000339761981 191147346 /nfs/dbraw/zinc/14/73/46/191147346.db2.gz VAQAFNAOQWVGFX-RYUDHWBXSA-N 1 2 238.331 0.577 20 30 BCEDLO Cn1cc(C[NH2+]CC2(C#N)CCCC2)nn1 ZINC000405170831 352064450 /nfs/dbraw/zinc/06/44/50/352064450.db2.gz NOAMZSXZNGOEMU-UHFFFAOYSA-N 1 2 219.292 0.989 20 30 BCEDLO N#Cc1ccc(C[NH+]2CCN(C(N)=O)CC2)cc1 ZINC000073137205 352122107 /nfs/dbraw/zinc/12/21/07/352122107.db2.gz NLYBJAOUEFJJDX-UHFFFAOYSA-N 1 2 244.298 0.755 20 30 BCEDLO CO/N=C/C(=O)N1CCC[C@H](c2[nH]cc[nH+]2)C1 ZINC000289749099 352196323 /nfs/dbraw/zinc/19/63/23/352196323.db2.gz PWRCRGXHEBEERM-DUJAKZANSA-N 1 2 236.275 0.748 20 30 BCEDLO CO/N=C/C(=O)N[C@H](c1[nH]cc[nH+]1)C(C)C ZINC000290057029 352208398 /nfs/dbraw/zinc/20/83/98/352208398.db2.gz DZZVJXHMXXUMLN-CVSYOPMASA-N 1 2 224.264 0.855 20 30 BCEDLO CON=CC(=O)N[C@H](c1[nH]cc[nH+]1)C(C)C ZINC000290057029 352208400 /nfs/dbraw/zinc/20/84/00/352208400.db2.gz DZZVJXHMXXUMLN-CVSYOPMASA-N 1 2 224.264 0.855 20 30 BCEDLO C=C[C@H]([NH2+][C@H](CCO)C(C)C)C(=O)OC ZINC000300946069 363176150 /nfs/dbraw/zinc/17/61/50/363176150.db2.gz FHYIEEDXCQGQNV-VHSXEESVSA-N 1 2 215.293 0.711 20 30 BCEDLO C[C@H](CCC#N)[N@@H+]1CCN(C2CC2)C(=O)C1 ZINC000411325427 191178779 /nfs/dbraw/zinc/17/87/79/191178779.db2.gz GLZVQWWWLGCIIV-SNVBAGLBSA-N 1 2 221.304 0.985 20 30 BCEDLO C[C@H](CCC#N)[N@H+]1CCN(C2CC2)C(=O)C1 ZINC000411325427 191178780 /nfs/dbraw/zinc/17/87/80/191178780.db2.gz GLZVQWWWLGCIIV-SNVBAGLBSA-N 1 2 221.304 0.985 20 30 BCEDLO C=C[C@@](C)(O)C(=O)NCCc1c[nH+]cn1C ZINC000613413004 363189269 /nfs/dbraw/zinc/18/92/69/363189269.db2.gz IYNVPDPYTUDRHS-LLVKDONJSA-N 1 2 223.276 0.016 20 30 BCEDLO C=C(CC)C[NH+]1CCN(S(C)(=O)=O)CC1 ZINC000334184038 352772773 /nfs/dbraw/zinc/77/27/73/352772773.db2.gz FWDAPTSTFCNIKP-UHFFFAOYSA-N 1 2 232.349 0.530 20 30 BCEDLO C=C[C@@H](C)NC(=O)NC[C@H]1COCC[N@@H+]1C ZINC000623746993 353157521 /nfs/dbraw/zinc/15/75/21/353157521.db2.gz PCHGTLQIPRXAPX-ZJUUUORDSA-N 1 2 227.308 0.191 20 30 BCEDLO C=C[C@@H](C)NC(=O)NC[C@H]1COCC[N@H+]1C ZINC000623746993 353157527 /nfs/dbraw/zinc/15/75/27/353157527.db2.gz PCHGTLQIPRXAPX-ZJUUUORDSA-N 1 2 227.308 0.191 20 30 BCEDLO C=C(Cl)C[N@@H+]1CCCN(C=O)CC1 ZINC000272799481 188091315 /nfs/dbraw/zinc/09/13/15/188091315.db2.gz CZARQJFWAUPBAF-UHFFFAOYSA-N 1 2 202.685 0.903 20 30 BCEDLO C=C(Cl)C[N@H+]1CCCN(C=O)CC1 ZINC000272799481 188091317 /nfs/dbraw/zinc/09/13/17/188091317.db2.gz CZARQJFWAUPBAF-UHFFFAOYSA-N 1 2 202.685 0.903 20 30 BCEDLO Cn1c[nH+]cc1CNC(=O)N[C@H]1[C@@H]2COC[C@@H]21 ZINC000329628647 538109293 /nfs/dbraw/zinc/10/92/93/538109293.db2.gz UUNPXSOWXAACAE-MYJAWHEDSA-N 1 2 236.275 0.069 20 30 BCEDLO C#C[C@H](C)NC(=O)NCc1ccc(N(C)C)[nH+]c1 ZINC000274771909 188092500 /nfs/dbraw/zinc/09/25/00/188092500.db2.gz ILWJXWKTIWGEMY-JTQLQIEISA-N 1 2 246.314 0.969 20 30 BCEDLO C=CCC[C@H](O)C[N@@H+]1CCn2c(=O)[nH]nc2C1 ZINC000331067544 353215154 /nfs/dbraw/zinc/21/51/54/353215154.db2.gz RMCVZAXQDUFJTC-VIFPVBQESA-N 1 2 238.291 0.126 20 30 BCEDLO C=CCC[C@H](O)C[N@H+]1CCn2c(=O)[nH]nc2C1 ZINC000331067544 353215156 /nfs/dbraw/zinc/21/51/56/353215156.db2.gz RMCVZAXQDUFJTC-VIFPVBQESA-N 1 2 238.291 0.126 20 30 BCEDLO CCN(CCCO)C(=O)NCc1[nH+]ccn1C ZINC000330937283 353201652 /nfs/dbraw/zinc/20/16/52/353201652.db2.gz UGRMATZHRDHJLX-UHFFFAOYSA-N 1 2 240.307 0.538 20 30 BCEDLO CCOC(=O)[C@H](C)[N@@H+]1CC[C@H](NC(=O)NC)C1 ZINC000330964411 353204445 /nfs/dbraw/zinc/20/44/45/353204445.db2.gz ZNAUIFKAFXXDON-IUCAKERBSA-N 1 2 243.307 0.146 20 30 BCEDLO CCOC(=O)[C@H](C)[N@H+]1CC[C@H](NC(=O)NC)C1 ZINC000330964411 353204449 /nfs/dbraw/zinc/20/44/49/353204449.db2.gz ZNAUIFKAFXXDON-IUCAKERBSA-N 1 2 243.307 0.146 20 30 BCEDLO C=C[C@H](C)NC(=O)NCc1[nH+]ccn1C ZINC000330929958 353206833 /nfs/dbraw/zinc/20/68/33/353206833.db2.gz OKRIUGBVQCHAJN-QMMMGPOBSA-N 1 2 208.265 0.998 20 30 BCEDLO C=C[C@@H](C)NC(=O)NCc1[nH+]ccn1C ZINC000330929957 353206885 /nfs/dbraw/zinc/20/68/85/353206885.db2.gz OKRIUGBVQCHAJN-MRVPVSSYSA-N 1 2 208.265 0.998 20 30 BCEDLO CO[C@H](C)[C@H](C)NC(=O)NCc1[nH+]ccn1C ZINC000330989115 353209916 /nfs/dbraw/zinc/20/99/16/353209916.db2.gz RTAQDDUCNBYGCO-DTWKUNHWSA-N 1 2 240.307 0.847 20 30 BCEDLO C[C@@H](C[NH+]1CCOCC1)NC(=O)NCCF ZINC000331247851 353237736 /nfs/dbraw/zinc/23/77/36/353237736.db2.gz UAIBOYAREBPKPV-VIFPVBQESA-N 1 2 233.287 0.180 20 30 BCEDLO C=C(C)CNC(=O)NC[C@@H](C)[NH+]1CCOCC1 ZINC000161935379 353300514 /nfs/dbraw/zinc/30/05/14/353300514.db2.gz UMAUOHGLLCMXER-LLVKDONJSA-N 1 2 241.335 0.582 20 30 BCEDLO CNS(=O)(=O)CCC[N@H+](C)[C@H](C)CC#N ZINC000161986050 353301300 /nfs/dbraw/zinc/30/13/00/353301300.db2.gz XIOKTPWTHYBNJE-SECBINFHSA-N 1 2 233.337 0.160 20 30 BCEDLO CNS(=O)(=O)CCC[N@@H+](C)[C@H](C)CC#N ZINC000161986050 353301302 /nfs/dbraw/zinc/30/13/02/353301302.db2.gz XIOKTPWTHYBNJE-SECBINFHSA-N 1 2 233.337 0.160 20 30 BCEDLO C=C(C)C[N@@H+](CCOC)CC(=O)OC ZINC000074321525 353302643 /nfs/dbraw/zinc/30/26/43/353302643.db2.gz HYFCWCBEGKSYDJ-UHFFFAOYSA-N 1 2 201.266 0.684 20 30 BCEDLO C=C(C)C[N@H+](CCOC)CC(=O)OC ZINC000074321525 353302647 /nfs/dbraw/zinc/30/26/47/353302647.db2.gz HYFCWCBEGKSYDJ-UHFFFAOYSA-N 1 2 201.266 0.684 20 30 BCEDLO CCN(CCC#N)C(=O)C[N@@H+]1CCOC[C@H]1C ZINC000076941738 353346985 /nfs/dbraw/zinc/34/69/85/353346985.db2.gz IFOXQXSOHWDFCP-LLVKDONJSA-N 1 2 239.319 0.469 20 30 BCEDLO CCN(CCC#N)C(=O)C[N@H+]1CCOC[C@H]1C ZINC000076941738 353346988 /nfs/dbraw/zinc/34/69/88/353346988.db2.gz IFOXQXSOHWDFCP-LLVKDONJSA-N 1 2 239.319 0.469 20 30 BCEDLO C#C[C@@H](NC(=O)NCCn1cc[nH+]c1)C(C)C ZINC000281124577 353430452 /nfs/dbraw/zinc/43/04/52/353430452.db2.gz BMCTZYBECNDCJV-LLVKDONJSA-N 1 2 234.303 0.840 20 30 BCEDLO C=CCN1CC[C@@H]([N@H+]2CCO[C@H](C)C2)C1=O ZINC000282086448 353462770 /nfs/dbraw/zinc/46/27/70/353462770.db2.gz UXDRJZBTVNHLIS-GHMZBOCLSA-N 1 2 224.304 0.494 20 30 BCEDLO C=CCN1CC[C@@H]([N@@H+]2CCO[C@H](C)C2)C1=O ZINC000282086448 353462772 /nfs/dbraw/zinc/46/27/72/353462772.db2.gz UXDRJZBTVNHLIS-GHMZBOCLSA-N 1 2 224.304 0.494 20 30 BCEDLO C=CC[C@@H](CO)NC(=O)C=Cc1c[nH]c[nH+]1 ZINC000283334754 353498363 /nfs/dbraw/zinc/49/83/63/353498363.db2.gz ZIGLDKCYYZIZQM-YEZKRMTDSA-N 1 2 221.260 0.476 20 30 BCEDLO C=C[C@](C)(O)CC(=O)NCCn1cc[nH+]c1 ZINC000289648922 353624366 /nfs/dbraw/zinc/62/43/66/353624366.db2.gz VICRSZHTEJOWGL-NSHDSACASA-N 1 2 223.276 0.326 20 30 BCEDLO C=CCNC(=O)C[NH2+][C@@H](COC)c1ccco1 ZINC000184526423 353677023 /nfs/dbraw/zinc/67/70/23/353677023.db2.gz PUAVYLXMEFXHPQ-JTQLQIEISA-N 1 2 238.287 0.859 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)[C@H]1CCCOC1 ZINC000577921928 366101370 /nfs/dbraw/zinc/10/13/70/366101370.db2.gz ONVRSFGLJHGFDZ-CMPLNLGQSA-N 1 2 239.319 0.373 20 30 BCEDLO C#CCC[NH+]1CCN(C(=O)c2ccsn2)CC1 ZINC000294605263 353785236 /nfs/dbraw/zinc/78/52/36/353785236.db2.gz QJKVDFLRLFSQCA-UHFFFAOYSA-N 1 2 249.339 0.924 20 30 BCEDLO C#CCO[C@H](C)C(=O)N(C)CCCn1cc[nH+]c1 ZINC000294901610 353797939 /nfs/dbraw/zinc/79/79/39/353797939.db2.gz JOAKPIYUYXVHOB-GFCCVEGCSA-N 1 2 249.314 0.770 20 30 BCEDLO C#CC[N@@H+](CC)Cc1nccnc1OC ZINC000294920303 353798178 /nfs/dbraw/zinc/79/81/78/353798178.db2.gz TXNWTXCULYJWHW-UHFFFAOYSA-N 1 2 205.261 0.940 20 30 BCEDLO C#CC[N@H+](CC)Cc1nccnc1OC ZINC000294920303 353798180 /nfs/dbraw/zinc/79/81/80/353798180.db2.gz TXNWTXCULYJWHW-UHFFFAOYSA-N 1 2 205.261 0.940 20 30 BCEDLO C[C@H](C#N)C(=O)NC[C@H]1C[N@@H+](C2CC2)CCO1 ZINC000343356340 353869624 /nfs/dbraw/zinc/86/96/24/353869624.db2.gz QGOGLKVQQCXIKK-KOLCDFICSA-N 1 2 237.303 0.125 20 30 BCEDLO C[C@H](C#N)C(=O)NC[C@H]1C[N@H+](C2CC2)CCO1 ZINC000343356340 353869627 /nfs/dbraw/zinc/86/96/27/353869627.db2.gz QGOGLKVQQCXIKK-KOLCDFICSA-N 1 2 237.303 0.125 20 30 BCEDLO N#CCN(C(=O)CCn1cc[nH+]c1)C1CC1 ZINC000299683648 181039368 /nfs/dbraw/zinc/03/93/68/181039368.db2.gz SSWFPTMVESETKZ-UHFFFAOYSA-N 1 2 218.260 0.788 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+]1CCC(=O)[C@@H](C)C1 ZINC000229511356 363280200 /nfs/dbraw/zinc/28/02/00/363280200.db2.gz BYOVLAVVYRTIDJ-UWVGGRQHSA-N 1 2 222.288 0.035 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+]1CCC(=O)[C@@H](C)C1 ZINC000229511356 363280207 /nfs/dbraw/zinc/28/02/07/363280207.db2.gz BYOVLAVVYRTIDJ-UWVGGRQHSA-N 1 2 222.288 0.035 20 30 BCEDLO C[C@@H](Cn1cc[nH+]c1)Nc1ncncc1C#N ZINC000383575336 354129473 /nfs/dbraw/zinc/12/94/73/354129473.db2.gz DBYDAAGHHYVWMJ-VIFPVBQESA-N 1 2 228.259 0.467 20 30 BCEDLO N#Cc1ccc(C(=O)N2CC(n3cc[nH+]c3)C2)[nH]1 ZINC000611032135 358484038 /nfs/dbraw/zinc/48/40/38/358484038.db2.gz GEAKRRCRDLNSRI-UHFFFAOYSA-N 1 2 241.254 0.780 20 30 BCEDLO N#Cc1c[nH]c(C(=O)N2CCn3c[nH+]cc3C2)c1 ZINC000290734304 181079215 /nfs/dbraw/zinc/07/92/15/181079215.db2.gz GJGVJEANEWTKNB-UHFFFAOYSA-N 1 2 241.254 0.739 20 30 BCEDLO N#CCC1(O)C[NH+](C[C@H](O)C2CCCCC2)C1 ZINC000332442372 134004735 /nfs/dbraw/zinc/00/47/35/134004735.db2.gz KHTUPDXHJKUNCF-LBPRGKRZSA-N 1 2 238.331 0.888 20 30 BCEDLO C=CCNC(=O)N[C@@H]1CCn2cc[nH+]c2C1 ZINC000334658133 354453455 /nfs/dbraw/zinc/45/34/55/354453455.db2.gz YBIKXEUXBZHIMV-SECBINFHSA-N 1 2 220.276 0.683 20 30 BCEDLO C=C[C@H]([NH2+][C@H]1CCOC[C@H]1C)C(=O)OC ZINC000301052716 363393581 /nfs/dbraw/zinc/39/35/81/363393581.db2.gz WRZSEIPGTQPKQN-UTLUCORTSA-N 1 2 213.277 0.729 20 30 BCEDLO C=C[C@H]([NH2+][C@H](C)CCOC)C(=O)OC ZINC000301052556 363393932 /nfs/dbraw/zinc/39/39/32/363393932.db2.gz WLIBEHDADGHEIF-BDAKNGLRSA-N 1 2 201.266 0.729 20 30 BCEDLO Cc1[nH+]c[nH]c1CC(=O)N(C)CCC#N ZINC000346215921 354873810 /nfs/dbraw/zinc/87/38/10/354873810.db2.gz GXBYRUBMUOCQGD-UHFFFAOYSA-N 1 2 206.249 0.633 20 30 BCEDLO C=CCOCCC[N@H+]1C[C@@H](F)C[C@@H]1C(N)=O ZINC000346085996 354863109 /nfs/dbraw/zinc/86/31/09/354863109.db2.gz MLCPMWVIKNZZEI-VHSXEESVSA-N 1 2 230.283 0.477 20 30 BCEDLO C=CCOCCC[N@@H+]1C[C@@H](F)C[C@@H]1C(N)=O ZINC000346085996 354863114 /nfs/dbraw/zinc/86/31/14/354863114.db2.gz MLCPMWVIKNZZEI-VHSXEESVSA-N 1 2 230.283 0.477 20 30 BCEDLO N#Cc1csc(C[NH2+][C@]2(CO)CCOC2)n1 ZINC000336693714 181166631 /nfs/dbraw/zinc/16/66/31/181166631.db2.gz XVCBPLYRTOIUIZ-JTQLQIEISA-N 1 2 239.300 0.256 20 30 BCEDLO C=C(Cl)C[N@H+]1CCCN(C(N)=O)CC1 ZINC000102190694 355356817 /nfs/dbraw/zinc/35/68/17/355356817.db2.gz LTAKCAQNJOFFPN-UHFFFAOYSA-N 1 2 217.700 0.825 20 30 BCEDLO C=C(Cl)C[N@@H+]1CCCN(C(N)=O)CC1 ZINC000102190694 355356821 /nfs/dbraw/zinc/35/68/21/355356821.db2.gz LTAKCAQNJOFFPN-UHFFFAOYSA-N 1 2 217.700 0.825 20 30 BCEDLO N#CCc1ccc(C[N@H+]2CCOC[C@H]2CO)cc1 ZINC000399089972 355358679 /nfs/dbraw/zinc/35/86/79/355358679.db2.gz WFZCSUCGFIEBHK-CQSZACIVSA-N 1 2 246.310 0.946 20 30 BCEDLO N#CCc1ccc(C[N@@H+]2CCOC[C@H]2CO)cc1 ZINC000399089972 355358682 /nfs/dbraw/zinc/35/86/82/355358682.db2.gz WFZCSUCGFIEBHK-CQSZACIVSA-N 1 2 246.310 0.946 20 30 BCEDLO CCn1cc(C[NH+]2CCOCC2)cc(C#N)c1=O ZINC000583537623 355398800 /nfs/dbraw/zinc/39/88/00/355398800.db2.gz UWMIPJNTDYMYIG-UHFFFAOYSA-N 1 2 247.298 0.572 20 30 BCEDLO C=CCCn1cc(C[NH2+]C2(C)COC2)nn1 ZINC000639381492 355917944 /nfs/dbraw/zinc/91/79/44/355917944.db2.gz WIKTXICIKRVBMB-UHFFFAOYSA-N 1 2 222.292 0.733 20 30 BCEDLO CC1(C#N)C[NH+](CC[C@H]2CCNC2=O)C1 ZINC000520423686 355920698 /nfs/dbraw/zinc/92/06/98/355920698.db2.gz HCCQFNZZUSUDFB-SECBINFHSA-N 1 2 207.277 0.358 20 30 BCEDLO C=C[C@@H]1OCC[C@H]1C(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000623257505 356026172 /nfs/dbraw/zinc/02/61/72/356026172.db2.gz MNPMRLZDMTXQAR-JLLWLGSASA-N 1 2 247.298 0.515 20 30 BCEDLO CC(=O)N1CC(NC(=O)CCn2cc[nH+]c2)C1 ZINC000329935580 356146850 /nfs/dbraw/zinc/14/68/50/356146850.db2.gz COVOGEKSFRANFS-UHFFFAOYSA-N 1 2 236.275 0.460 20 30 BCEDLO Cn1cc[nH+]c1CNC(=O)N[C@H]1[C@@H]2COC[C@@H]21 ZINC000329952623 356149799 /nfs/dbraw/zinc/14/97/99/356149799.db2.gz IXHXKIKPGPXDKM-MBTKJCJQSA-N 1 2 236.275 0.069 20 30 BCEDLO C=C[C@@](C)(O)C(=O)N[C@@H]1CCn2c[nH+]cc2C1 ZINC000623298861 356555222 /nfs/dbraw/zinc/55/52/22/356555222.db2.gz LDZYCAVVFQMRAA-BXKDBHETSA-N 1 2 235.287 0.251 20 30 BCEDLO CC#CC[N@H+](C)CC(=O)Nc1ccccn1 ZINC000639658490 356567097 /nfs/dbraw/zinc/56/70/97/356567097.db2.gz HHXOCRFERKZEGW-UHFFFAOYSA-N 1 2 217.272 0.975 20 30 BCEDLO CC#CC[N@@H+](C)CC(=O)Nc1ccccn1 ZINC000639658490 356567099 /nfs/dbraw/zinc/56/70/99/356567099.db2.gz HHXOCRFERKZEGW-UHFFFAOYSA-N 1 2 217.272 0.975 20 30 BCEDLO C[C@H]1C[C@]1(C#N)C(=O)N1CC[NH+](C2CC2)CC1 ZINC000336244682 134140753 /nfs/dbraw/zinc/14/07/53/134140753.db2.gz LKSZYTGNYQNYSL-GXFFZTMASA-N 1 2 233.315 0.843 20 30 BCEDLO C[N@H+](CC1(CC#N)CC1)[C@H]1CCS(=O)(=O)C1 ZINC000088259307 356646334 /nfs/dbraw/zinc/64/63/34/356646334.db2.gz DOPYEQZVUKQPKK-JTQLQIEISA-N 1 2 242.344 0.799 20 30 BCEDLO C[N@@H+](CC1(CC#N)CC1)[C@H]1CCS(=O)(=O)C1 ZINC000088259307 356646339 /nfs/dbraw/zinc/64/63/39/356646339.db2.gz DOPYEQZVUKQPKK-JTQLQIEISA-N 1 2 242.344 0.799 20 30 BCEDLO N#CCC[N@H+]1CC[C@H](NC(=O)NC2CC2)C1 ZINC000355123858 134171768 /nfs/dbraw/zinc/17/17/68/134171768.db2.gz JOBSNAJAPGQAAK-JTQLQIEISA-N 1 2 222.292 0.436 20 30 BCEDLO N#CCC[N@@H+]1CC[C@H](NC(=O)NC2CC2)C1 ZINC000355123858 134171769 /nfs/dbraw/zinc/17/17/69/134171769.db2.gz JOBSNAJAPGQAAK-JTQLQIEISA-N 1 2 222.292 0.436 20 30 BCEDLO C[C@H]1CO[C@H](CO)C[N@@H+]1CC1(C#N)CCC1 ZINC000450493427 202185876 /nfs/dbraw/zinc/18/58/76/202185876.db2.gz CIGKDONVJTTZKV-QWRGUYRKSA-N 1 2 224.304 0.762 20 30 BCEDLO C[C@H]1CO[C@H](CO)C[N@H+]1CC1(C#N)CCC1 ZINC000450493427 202185877 /nfs/dbraw/zinc/18/58/77/202185877.db2.gz CIGKDONVJTTZKV-QWRGUYRKSA-N 1 2 224.304 0.762 20 30 BCEDLO CC#CCCNC(=O)CCc1c[nH+]c[nH]1 ZINC000355730001 538798052 /nfs/dbraw/zinc/79/80/52/538798052.db2.gz KVGOPEWJWHJXON-UHFFFAOYSA-N 1 2 205.261 0.872 20 30 BCEDLO CC#CCCNC(=O)CCc1c[nH]c[nH+]1 ZINC000355730001 538798059 /nfs/dbraw/zinc/79/80/59/538798059.db2.gz KVGOPEWJWHJXON-UHFFFAOYSA-N 1 2 205.261 0.872 20 30 BCEDLO CC[C@H](F)C[NH+]1CCN(C(=O)CC#N)CC1 ZINC000582733350 357374842 /nfs/dbraw/zinc/37/48/42/357374842.db2.gz BBTYHAPIWNUZCL-JTQLQIEISA-N 1 2 227.283 0.792 20 30 BCEDLO C=C[C@@H](C)Nc1nc(C)[nH+]c(N[C@H](C)C=C)n1 ZINC000359807609 134197135 /nfs/dbraw/zinc/19/71/35/134197135.db2.gz RKQDHLIUNLNYEX-RKDXNWHRSA-N 1 2 233.319 0.997 20 30 BCEDLO CC[C@H](OC)C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000582760854 357382339 /nfs/dbraw/zinc/38/23/39/357382339.db2.gz HLSHLFOVOVWBGT-ONGXEEELSA-N 1 2 227.308 0.371 20 30 BCEDLO C#CC[N@@H+]1CCc2ccccc2[C@H]1C(N)=O ZINC000369260365 134222188 /nfs/dbraw/zinc/22/21/88/134222188.db2.gz VBKHKOSYGRKPFM-LBPRGKRZSA-N 1 2 214.268 0.704 20 30 BCEDLO C#CC[N@H+]1CCc2ccccc2[C@H]1C(N)=O ZINC000369260365 134222189 /nfs/dbraw/zinc/22/21/89/134222189.db2.gz VBKHKOSYGRKPFM-LBPRGKRZSA-N 1 2 214.268 0.704 20 30 BCEDLO C[C@@H](CC#N)[N@H+](C)CCN1CCO[C@H](C)C1 ZINC000191547808 357784209 /nfs/dbraw/zinc/78/42/09/357784209.db2.gz DLJPOZRSOHSTEV-NWDGAFQWSA-N 1 2 225.336 0.941 20 30 BCEDLO C[C@@H](CC#N)[N@@H+](C)CCN1CCO[C@H](C)C1 ZINC000191547808 357784211 /nfs/dbraw/zinc/78/42/11/357784211.db2.gz DLJPOZRSOHSTEV-NWDGAFQWSA-N 1 2 225.336 0.941 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@@H+](CC)CC(=O)NCC ZINC000119225771 134225773 /nfs/dbraw/zinc/22/57/73/134225773.db2.gz AKXZLLWGZVFVEI-SNVBAGLBSA-N 1 2 241.335 0.135 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@H+](CC)CC(=O)NCC ZINC000119225771 134225774 /nfs/dbraw/zinc/22/57/74/134225774.db2.gz AKXZLLWGZVFVEI-SNVBAGLBSA-N 1 2 241.335 0.135 20 30 BCEDLO CSC[C@@H](C)C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000583325276 357905771 /nfs/dbraw/zinc/90/57/71/357905771.db2.gz GSYIAFVTCVYETC-KOLCDFICSA-N 1 2 243.376 0.946 20 30 BCEDLO C[C@H](C#N)C[N@H+](C)CCCCS(C)(=O)=O ZINC000610734203 358138977 /nfs/dbraw/zinc/13/89/77/358138977.db2.gz FJCUMGTZVWUBNH-SNVBAGLBSA-N 1 2 232.349 0.903 20 30 BCEDLO C[C@H](C#N)C[N@@H+](C)CCCCS(C)(=O)=O ZINC000610734203 358138981 /nfs/dbraw/zinc/13/89/81/358138981.db2.gz FJCUMGTZVWUBNH-SNVBAGLBSA-N 1 2 232.349 0.903 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)c1ccncn1 ZINC000584843276 358200584 /nfs/dbraw/zinc/20/05/84/358200584.db2.gz NVCKBDFYZBKYDF-LLVKDONJSA-N 1 2 233.275 0.050 20 30 BCEDLO CCN(C[C@H](C)C#N)C(=O)Cc1c[nH+]cn1C ZINC000547539723 325371460 /nfs/dbraw/zinc/37/14/60/325371460.db2.gz SVFLPPXIPJIXCW-SNVBAGLBSA-N 1 2 234.303 0.971 20 30 BCEDLO N#CCC[NH2+]Cc1ccc(S(N)(=O)=O)cc1 ZINC000041620059 358333289 /nfs/dbraw/zinc/33/32/89/358333289.db2.gz WSIWBRPOEBRHQR-UHFFFAOYSA-N 1 2 239.300 0.337 20 30 BCEDLO CCC[C@H](OC)C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000578326786 366516086 /nfs/dbraw/zinc/51/60/86/366516086.db2.gz FHGVZSMXCZMELJ-CMPLNLGQSA-N 1 2 241.335 0.762 20 30 BCEDLO N#CCCN1CC[NH+](Cc2ccno2)CC1 ZINC000611175089 358924803 /nfs/dbraw/zinc/92/48/03/358924803.db2.gz SSBDJNJRSGNBMX-UHFFFAOYSA-N 1 2 220.276 0.706 20 30 BCEDLO C=C(C)C[N@@H+](C)[C@@H](C)CS(C)(=O)=O ZINC000069862483 359035657 /nfs/dbraw/zinc/03/56/57/359035657.db2.gz OHRXFYLHTCMBRL-VIFPVBQESA-N 1 2 205.323 0.927 20 30 BCEDLO C=C(C)C[N@H+](C)[C@@H](C)CS(C)(=O)=O ZINC000069862483 359035662 /nfs/dbraw/zinc/03/56/62/359035662.db2.gz OHRXFYLHTCMBRL-VIFPVBQESA-N 1 2 205.323 0.927 20 30 BCEDLO COCCN(CCC#N)CC[NH+]1CCOCC1 ZINC000071230296 359073684 /nfs/dbraw/zinc/07/36/84/359073684.db2.gz GEQSMJUNHFUVRJ-UHFFFAOYSA-N 1 2 241.335 0.181 20 30 BCEDLO CC#CC[N@@H+]1CCO[C@H]([C@H]2CCCO2)C1 ZINC000246988571 359181915 /nfs/dbraw/zinc/18/19/15/359181915.db2.gz GMKQBXVZCCZOCJ-NEPJUHHUSA-N 1 2 209.289 0.890 20 30 BCEDLO CC#CC[N@H+]1CCO[C@H]([C@H]2CCCO2)C1 ZINC000246988571 359181919 /nfs/dbraw/zinc/18/19/19/359181919.db2.gz GMKQBXVZCCZOCJ-NEPJUHHUSA-N 1 2 209.289 0.890 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1C[C@@H](C)O[C@@H](CC)C1 ZINC000247503734 359228081 /nfs/dbraw/zinc/22/80/81/359228081.db2.gz IOTSPOQMDPYWTG-MNOVXSKESA-N 1 2 226.320 0.788 20 30 BCEDLO C=CCNC(=O)C[N@H+]1C[C@@H](C)O[C@@H](CC)C1 ZINC000247503734 359228085 /nfs/dbraw/zinc/22/80/85/359228085.db2.gz IOTSPOQMDPYWTG-MNOVXSKESA-N 1 2 226.320 0.788 20 30 BCEDLO CCNC(=O)C[N@H+](C)Cc1ccc(C#N)o1 ZINC000611262388 359278841 /nfs/dbraw/zinc/27/88/41/359278841.db2.gz WYLQRLKTROJWGX-UHFFFAOYSA-N 1 2 221.260 0.719 20 30 BCEDLO CCNC(=O)C[N@@H+](C)Cc1ccc(C#N)o1 ZINC000611262388 359278843 /nfs/dbraw/zinc/27/88/43/359278843.db2.gz WYLQRLKTROJWGX-UHFFFAOYSA-N 1 2 221.260 0.719 20 30 BCEDLO N#CCNC(=O)C[N@H+]1CCC[C@H](OC(F)F)C1 ZINC000611579212 359397822 /nfs/dbraw/zinc/39/78/22/359397822.db2.gz SWEVACAOZWRDEB-QMMMGPOBSA-N 1 2 247.245 0.330 20 30 BCEDLO N#CCNC(=O)C[N@@H+]1CCC[C@H](OC(F)F)C1 ZINC000611579212 359397829 /nfs/dbraw/zinc/39/78/29/359397829.db2.gz SWEVACAOZWRDEB-QMMMGPOBSA-N 1 2 247.245 0.330 20 30 BCEDLO Cc1cn2c([nH+]1)CN(C(=O)NC[C@H](C)C#N)CC2 ZINC000611851779 359459291 /nfs/dbraw/zinc/45/92/91/359459291.db2.gz FGXPRXMUVHMZBC-SECBINFHSA-N 1 2 247.302 0.876 20 30 BCEDLO C[C@@]1(C#N)CCC[N@@H+]([C@@H]2CCNC2=O)C1 ZINC000612159651 359707688 /nfs/dbraw/zinc/70/76/88/359707688.db2.gz DJJSFAQDHZHLQM-KOLCDFICSA-N 1 2 207.277 0.501 20 30 BCEDLO C[C@@]1(C#N)CCC[N@H+]([C@@H]2CCNC2=O)C1 ZINC000612159651 359707692 /nfs/dbraw/zinc/70/76/92/359707692.db2.gz DJJSFAQDHZHLQM-KOLCDFICSA-N 1 2 207.277 0.501 20 30 BCEDLO CC[C@@H](C(N)=O)[N@@H+]1CCC[C@](C)(C#N)C1 ZINC000612160589 359711215 /nfs/dbraw/zinc/71/12/15/359711215.db2.gz JPCOCMJDCXNNEN-GXSJLCMTSA-N 1 2 209.293 0.876 20 30 BCEDLO CC[C@@H](C(N)=O)[N@H+]1CCC[C@](C)(C#N)C1 ZINC000612160589 359711219 /nfs/dbraw/zinc/71/12/19/359711219.db2.gz JPCOCMJDCXNNEN-GXSJLCMTSA-N 1 2 209.293 0.876 20 30 BCEDLO CN(C)C(=O)C[N@@H+]1CCC[C@](C)(C#N)C1 ZINC000612166248 359720511 /nfs/dbraw/zinc/72/05/11/359720511.db2.gz CBEXDKNQXMJPPN-LLVKDONJSA-N 1 2 209.293 0.700 20 30 BCEDLO CN(C)C(=O)C[N@H+]1CCC[C@](C)(C#N)C1 ZINC000612166248 359720514 /nfs/dbraw/zinc/72/05/14/359720514.db2.gz CBEXDKNQXMJPPN-LLVKDONJSA-N 1 2 209.293 0.700 20 30 BCEDLO C=C[C@H](O)C(=O)N1CC[C@H](C)[C@H](n2cc[nH+]c2)C1 ZINC000612350090 359804148 /nfs/dbraw/zinc/80/41/48/359804148.db2.gz KZIVMIUIUXTCTQ-TUAOUCFPSA-N 1 2 249.314 0.840 20 30 BCEDLO CN(C)c1ncc(C[NH2+]CC2(C#N)CC2)cn1 ZINC000578708059 366628383 /nfs/dbraw/zinc/62/83/83/366628383.db2.gz UHKQXDVRMDSASB-UHFFFAOYSA-N 1 2 231.303 0.936 20 30 BCEDLO CN(C)C(=O)N1CC[NH+](CCCC#N)CC1 ZINC000058506497 360070992 /nfs/dbraw/zinc/07/09/92/360070992.db2.gz CCKCJBZSVGWOJJ-UHFFFAOYSA-N 1 2 224.308 0.589 20 30 BCEDLO C=C[C@H](O)C(=O)N[C@@H]1CCN(c2cccc[nH+]2)C1 ZINC000612905194 360167878 /nfs/dbraw/zinc/16/78/78/360167878.db2.gz PAICFOMVBPYZHE-MNOVXSKESA-N 1 2 247.298 0.323 20 30 BCEDLO C=CCCS(=O)(=O)NCc1[nH+]ccn1CC ZINC000632583556 361070190 /nfs/dbraw/zinc/07/01/90/361070190.db2.gz HDTDWOYNVZCKCQ-UHFFFAOYSA-N 1 2 243.332 0.899 20 30 BCEDLO CC[N@H+](CCCC#N)[C@@H]1CCS(=O)(=O)C1 ZINC000159237865 361226493 /nfs/dbraw/zinc/22/64/93/361226493.db2.gz WDBODQUAEWFZCQ-SNVBAGLBSA-N 1 2 230.333 0.799 20 30 BCEDLO CC[N@@H+](CCCC#N)[C@@H]1CCS(=O)(=O)C1 ZINC000159237865 361226499 /nfs/dbraw/zinc/22/64/99/361226499.db2.gz WDBODQUAEWFZCQ-SNVBAGLBSA-N 1 2 230.333 0.799 20 30 BCEDLO CCCNC(=O)NC(=O)C[NH2+][C@H](CC)CC#N ZINC000579139678 366723309 /nfs/dbraw/zinc/72/33/09/366723309.db2.gz OLQRUFWBTKMDBC-SECBINFHSA-N 1 2 240.307 0.504 20 30 BCEDLO C=CCN(C)C(=O)[C@@H]1COCC[N@H+]1CC ZINC000428269832 201004437 /nfs/dbraw/zinc/00/44/37/201004437.db2.gz LJLPAEFLZASDDQ-JTQLQIEISA-N 1 2 212.293 0.352 20 30 BCEDLO C=CCN(C)C(=O)[C@@H]1COCC[N@@H+]1CC ZINC000428269832 201004438 /nfs/dbraw/zinc/00/44/38/201004438.db2.gz LJLPAEFLZASDDQ-JTQLQIEISA-N 1 2 212.293 0.352 20 30 BCEDLO COCC#CC[N@@H+]1CC[C@@H](C)C[C@H]1C(=O)OC ZINC000614220740 363762376 /nfs/dbraw/zinc/76/23/76/363762376.db2.gz PPOWBVYBYUZVQW-NEPJUHHUSA-N 1 2 239.315 0.910 20 30 BCEDLO COCC#CC[N@H+]1CC[C@@H](C)C[C@H]1C(=O)OC ZINC000614220740 363762381 /nfs/dbraw/zinc/76/23/81/363762381.db2.gz PPOWBVYBYUZVQW-NEPJUHHUSA-N 1 2 239.315 0.910 20 30 BCEDLO COCC#CC[N@@H+]1CC[C@@H](C)C[C@@H]1C(=O)OC ZINC000614220743 363762854 /nfs/dbraw/zinc/76/28/54/363762854.db2.gz PPOWBVYBYUZVQW-VXGBXAGGSA-N 1 2 239.315 0.910 20 30 BCEDLO COCC#CC[N@H+]1CC[C@@H](C)C[C@@H]1C(=O)OC ZINC000614220743 363762858 /nfs/dbraw/zinc/76/28/58/363762858.db2.gz PPOWBVYBYUZVQW-VXGBXAGGSA-N 1 2 239.315 0.910 20 30 BCEDLO C=CCNC(=O)C[N@@H+](C)Cc1ccnn1CC ZINC000429719941 201129130 /nfs/dbraw/zinc/12/91/30/201129130.db2.gz PTBJMDAHNGDMFI-UHFFFAOYSA-N 1 2 236.319 0.637 20 30 BCEDLO C=CCNC(=O)C[N@H+](C)Cc1ccnn1CC ZINC000429719941 201129132 /nfs/dbraw/zinc/12/91/32/201129132.db2.gz PTBJMDAHNGDMFI-UHFFFAOYSA-N 1 2 236.319 0.637 20 30 BCEDLO C=CCC(C)(C)C(=O)N1CC[NH+](CCO)CC1 ZINC000429754246 201131136 /nfs/dbraw/zinc/13/11/36/201131136.db2.gz ZTDJIOHZNAXBER-UHFFFAOYSA-N 1 2 240.347 0.725 20 30 BCEDLO CNC(=O)NC(=O)[C@@H](C)[N@H+](C)CC(C)(C)C#N ZINC000433305190 201179412 /nfs/dbraw/zinc/17/94/12/201179412.db2.gz OYPFGDFNKKFQBS-MRVPVSSYSA-N 1 2 240.307 0.312 20 30 BCEDLO CNC(=O)NC(=O)[C@@H](C)[N@@H+](C)CC(C)(C)C#N ZINC000433305190 201179416 /nfs/dbraw/zinc/17/94/16/201179416.db2.gz OYPFGDFNKKFQBS-MRVPVSSYSA-N 1 2 240.307 0.312 20 30 BCEDLO C[N@H+](CCNS(C)(=O)=O)CC(C)(C)C#N ZINC000433295517 201177140 /nfs/dbraw/zinc/17/71/40/201177140.db2.gz PPPFEROHDVSTNW-UHFFFAOYSA-N 1 2 233.337 0.017 20 30 BCEDLO C[N@@H+](CCNS(C)(=O)=O)CC(C)(C)C#N ZINC000433295517 201177142 /nfs/dbraw/zinc/17/71/42/201177142.db2.gz PPPFEROHDVSTNW-UHFFFAOYSA-N 1 2 233.337 0.017 20 30 BCEDLO C[C@@H](C(=O)NC(N)=O)[N@H+](C)CC(C)(C)C#N ZINC000433290610 201177421 /nfs/dbraw/zinc/17/74/21/201177421.db2.gz TWEOFEPREJLMDO-ZETCQYMHSA-N 1 2 226.280 0.051 20 30 BCEDLO C[C@@H](C(=O)NC(N)=O)[N@@H+](C)CC(C)(C)C#N ZINC000433290610 201177424 /nfs/dbraw/zinc/17/74/24/201177424.db2.gz TWEOFEPREJLMDO-ZETCQYMHSA-N 1 2 226.280 0.051 20 30 BCEDLO C=C[C@@H](C(=O)OC)[NH+]1CCC(O)(CC)CC1 ZINC000619718113 363917031 /nfs/dbraw/zinc/91/70/31/363917031.db2.gz AWFPHVPYKHKITJ-JTQLQIEISA-N 1 2 227.304 0.951 20 30 BCEDLO C=C[C@](C)(O)C(=O)N[C@@H]1CCc2c[nH+]cn2C1 ZINC000614700710 363929929 /nfs/dbraw/zinc/92/99/29/363929929.db2.gz JYTWGDMXYHWQGB-SKDRFNHKSA-N 1 2 235.287 0.251 20 30 BCEDLO CC#CC[NH2+]Cc1cn([C@H]2C[C@]2(C)COC)nn1 ZINC000630605712 364336124 /nfs/dbraw/zinc/33/61/24/364336124.db2.gz BEVITUUNMITCEN-QWHCGFSZSA-N 1 2 248.330 0.989 20 30 BCEDLO CC#CC[NH2+]Cc1cn(C[C@H]2CCCCO2)nn1 ZINC000630609899 364340100 /nfs/dbraw/zinc/34/01/00/364340100.db2.gz UZKLIMNNFKQBNA-CYBMUJFWSA-N 1 2 248.330 0.960 20 30 BCEDLO CC#CC[NH2+]Cc1cn(C[C@@H]2CCCO2)nn1 ZINC000630610359 364341431 /nfs/dbraw/zinc/34/14/31/364341431.db2.gz ICYQMEHJSMTKOE-LBPRGKRZSA-N 1 2 234.303 0.570 20 30 BCEDLO CC[C@@](C)(C#N)C(=O)NCc1c[nH+]c[nH]1 ZINC000136267648 364468403 /nfs/dbraw/zinc/46/84/03/364468403.db2.gz HNZLFYPTIMZAQS-JTQLQIEISA-N 1 2 206.249 0.966 20 30 BCEDLO CC[C@@](C)(C#N)C(=O)NCc1c[nH]c[nH+]1 ZINC000136267648 364468407 /nfs/dbraw/zinc/46/84/07/364468407.db2.gz HNZLFYPTIMZAQS-JTQLQIEISA-N 1 2 206.249 0.966 20 30 BCEDLO CC[C@@H](C#N)C(=O)NCCc1[nH]cc[nH+]1 ZINC000139676754 364469594 /nfs/dbraw/zinc/46/95/94/364469594.db2.gz SUIPYVKABRNGIC-QMMMGPOBSA-N 1 2 206.249 0.618 20 30 BCEDLO C=C[C@@](C)(O)C(=O)N[C@H](C)c1[nH]cc[nH+]1 ZINC000615158294 364549152 /nfs/dbraw/zinc/54/91/52/364549152.db2.gz MAFMTFCZPZIFMR-GMSGAONNSA-N 1 2 209.249 0.524 20 30 BCEDLO C=C1CC(C)(C(=O)NC[C@H]2C[N@H+](C)CCO2)C1 ZINC000630858912 364619646 /nfs/dbraw/zinc/61/96/46/364619646.db2.gz SGASYEDJMUDVRB-NSHDSACASA-N 1 2 238.331 0.790 20 30 BCEDLO C=C1CC(C)(C(=O)NC[C@H]2C[N@@H+](C)CCO2)C1 ZINC000630858912 364619652 /nfs/dbraw/zinc/61/96/52/364619652.db2.gz SGASYEDJMUDVRB-NSHDSACASA-N 1 2 238.331 0.790 20 30 BCEDLO C=C[C@@H](O)C(=O)NCc1c[nH+]ccc1OC ZINC000615234430 364649682 /nfs/dbraw/zinc/64/96/82/364649682.db2.gz ZYHIQRAJBBFMRZ-SECBINFHSA-N 1 2 222.244 0.253 20 30 BCEDLO COC(=O)N1CCC[C@H]([C@H](C)[NH2+]CC#N)C1 ZINC000381314993 367379823 /nfs/dbraw/zinc/37/98/23/367379823.db2.gz RQVGCOUNCPTFOZ-UWVGGRQHSA-N 1 2 225.292 0.966 20 30 BCEDLO C=C[C@@](C)(O)CC(=O)NCCc1c[nH+]cn1C ZINC000581460326 367481747 /nfs/dbraw/zinc/48/17/47/367481747.db2.gz KFZFMPFVJITILA-GFCCVEGCSA-N 1 2 237.303 0.406 20 30 BCEDLO N#Cc1nc(NC(=O)C[NH2+]CC2CC2)[nH]c1C#N ZINC000581823032 367831322 /nfs/dbraw/zinc/83/13/22/367831322.db2.gz GLZLTAZGVYDGHO-UHFFFAOYSA-N 1 2 244.258 0.091 20 30 BCEDLO N#C[C@@]1(F)CCN(C(=O)CCn2cc[nH+]c2)C1 ZINC000615592774 368125319 /nfs/dbraw/zinc/12/53/19/368125319.db2.gz WTCUOTCOYNTOPO-NSHDSACASA-N 1 2 236.250 0.737 20 30 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C=C(C)C[N@H+]1CCC[C@@H](O)[C@H]1C(=O)OC ZINC000249339030 384497632 /nfs/dbraw/zinc/49/76/32/384497632.db2.gz IRGWPLPTBUPQRT-ZJUUUORDSA-N 1 2 213.277 0.561 20 30 BCEDLO C=C(C)C[N@@H+]1CCC[C@@H](O)[C@H]1C(=O)OC ZINC000249339030 384497637 /nfs/dbraw/zinc/49/76/37/384497637.db2.gz IRGWPLPTBUPQRT-ZJUUUORDSA-N 1 2 213.277 0.561 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+]1CCO[C@](C)(CC)C1 ZINC000135616980 384576210 /nfs/dbraw/zinc/57/62/10/384576210.db2.gz LBCWVMDJEPBAJP-WCQYABFASA-N 1 2 238.331 0.625 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+]1CCO[C@](C)(CC)C1 ZINC000135616980 384576215 /nfs/dbraw/zinc/57/62/15/384576215.db2.gz LBCWVMDJEPBAJP-WCQYABFASA-N 1 2 238.331 0.625 20 30 BCEDLO CC[C@@H]1C[N@H+](CC(=O)NCC#N)C[C@H](C)O1 ZINC000111273769 384602590 /nfs/dbraw/zinc/60/25/90/384602590.db2.gz FDIVRTMWBUBMKC-VHSXEESVSA-N 1 2 225.292 0.125 20 30 BCEDLO CC[C@@H]1C[N@@H+](CC(=O)NCC#N)C[C@H](C)O1 ZINC000111273769 384602595 /nfs/dbraw/zinc/60/25/95/384602595.db2.gz FDIVRTMWBUBMKC-VHSXEESVSA-N 1 2 225.292 0.125 20 30 BCEDLO C#C[C@H](C)[N@H+](C)CN1Cc2cccnc2C1=O ZINC000491387835 384663141 /nfs/dbraw/zinc/66/31/41/384663141.db2.gz YWPYERZOYKRCOY-JTQLQIEISA-N 1 2 229.283 0.948 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)CN1Cc2cccnc2C1=O ZINC000491387835 384663147 /nfs/dbraw/zinc/66/31/47/384663147.db2.gz YWPYERZOYKRCOY-JTQLQIEISA-N 1 2 229.283 0.948 20 30 BCEDLO C#CC[NH+](CC#C)CC(=O)N1CCCC1 ZINC000174528738 384804293 /nfs/dbraw/zinc/80/42/93/384804293.db2.gz FAOBQZGOZMRSLM-UHFFFAOYSA-N 1 2 204.273 0.177 20 30 BCEDLO COC(=O)[C@@H]1C[N@H+](CCCC#N)CCO1 ZINC000103148373 384814549 /nfs/dbraw/zinc/81/45/49/384814549.db2.gz KXHSDSITUAMIPO-VIFPVBQESA-N 1 2 212.249 0.164 20 30 BCEDLO COC(=O)[C@@H]1C[N@@H+](CCCC#N)CCO1 ZINC000103148373 384814557 /nfs/dbraw/zinc/81/45/57/384814557.db2.gz KXHSDSITUAMIPO-VIFPVBQESA-N 1 2 212.249 0.164 20 30 BCEDLO CC(C)[C@H](C#N)NC(=O)C[NH+]1CC(C)(C)C1 ZINC000516877426 384873383 /nfs/dbraw/zinc/87/33/83/384873383.db2.gz VZTADPAQBSYNMW-JTQLQIEISA-N 1 2 223.320 0.993 20 30 BCEDLO CC[C@H]1C(=O)NCC[N@H+]1CCOCCC#N ZINC000338999187 384965624 /nfs/dbraw/zinc/96/56/24/384965624.db2.gz BKLPQOSGALVEIW-JTQLQIEISA-N 1 2 225.292 0.127 20 30 BCEDLO CC[C@H]1C(=O)NCC[N@@H+]1CCOCCC#N ZINC000338999187 384965628 /nfs/dbraw/zinc/96/56/28/384965628.db2.gz BKLPQOSGALVEIW-JTQLQIEISA-N 1 2 225.292 0.127 20 30 BCEDLO C#CCN(C)C(=O)C(=O)Nc1c[nH+]ccc1OC ZINC000491486003 385002570 /nfs/dbraw/zinc/00/25/70/385002570.db2.gz SCOTYZGUMPWHBS-UHFFFAOYSA-N 1 2 247.254 0.120 20 30 BCEDLO C=CC[C@H](CO)NC(=O)C[C@@H](C)n1cc[nH+]c1 ZINC000518383124 385023240 /nfs/dbraw/zinc/02/32/40/385023240.db2.gz HGBUZLHVQOVNRT-GHMZBOCLSA-N 1 2 237.303 0.887 20 30 BCEDLO Cn1cc([C@H]2CCC[N@@H+]2CC(=O)NCC#N)cn1 ZINC000108862722 385053574 /nfs/dbraw/zinc/05/35/74/385053574.db2.gz MKYGXFYTSWQASX-LLVKDONJSA-N 1 2 247.302 0.197 20 30 BCEDLO Cn1cc([C@H]2CCC[N@H+]2CC(=O)NCC#N)cn1 ZINC000108862722 385053577 /nfs/dbraw/zinc/05/35/77/385053577.db2.gz MKYGXFYTSWQASX-LLVKDONJSA-N 1 2 247.302 0.197 20 30 BCEDLO Cn1cc([C@@H]2CCC[N@@H+]2CC(=O)NCC#N)cn1 ZINC000108862721 385096316 /nfs/dbraw/zinc/09/63/16/385096316.db2.gz MKYGXFYTSWQASX-NSHDSACASA-N 1 2 247.302 0.197 20 30 BCEDLO Cn1cc([C@@H]2CCC[N@H+]2CC(=O)NCC#N)cn1 ZINC000108862721 385096322 /nfs/dbraw/zinc/09/63/22/385096322.db2.gz MKYGXFYTSWQASX-NSHDSACASA-N 1 2 247.302 0.197 20 30 BCEDLO C#CCN(C)C(=O)[C@H]1CCn2c[nH+]cc2C1 ZINC000491567570 385158562 /nfs/dbraw/zinc/15/85/62/385158562.db2.gz MALWWANWINYVIE-JTQLQIEISA-N 1 2 217.272 0.537 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@H+]1CCO[C@@H](COC)C1 ZINC000246494560 385168328 /nfs/dbraw/zinc/16/83/28/385168328.db2.gz AQERLNDCWAHKKK-GHMZBOCLSA-N 1 2 242.319 0.024 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@@H+]1CCO[C@@H](COC)C1 ZINC000246494560 385168338 /nfs/dbraw/zinc/16/83/38/385168338.db2.gz AQERLNDCWAHKKK-GHMZBOCLSA-N 1 2 242.319 0.024 20 30 BCEDLO CC#CC[N@H+](CC(N)=O)Cc1ccccc1 ZINC000158000167 385302974 /nfs/dbraw/zinc/30/29/74/385302974.db2.gz RNHZXCJFACPWPH-UHFFFAOYSA-N 1 2 216.284 0.997 20 30 BCEDLO CC#CC[N@@H+](CC(N)=O)Cc1ccccc1 ZINC000158000167 385302981 /nfs/dbraw/zinc/30/29/81/385302981.db2.gz RNHZXCJFACPWPH-UHFFFAOYSA-N 1 2 216.284 0.997 20 30 BCEDLO C=CCC[C@H](CO)Nc1nc(C)[nH+]c(N)n1 ZINC000316584166 385303272 /nfs/dbraw/zinc/30/32/72/385303272.db2.gz NLTFDCBBHLPPEV-MRVPVSSYSA-N 1 2 223.280 0.501 20 30 BCEDLO C=CCC[C@H](CO)Nc1nc(N)nc(C)[nH+]1 ZINC000316584166 385303276 /nfs/dbraw/zinc/30/32/76/385303276.db2.gz NLTFDCBBHLPPEV-MRVPVSSYSA-N 1 2 223.280 0.501 20 30 BCEDLO N#CC1CN(C(=O)CCc2[nH]cc[nH+]2)C1 ZINC000590488765 385368338 /nfs/dbraw/zinc/36/83/38/385368338.db2.gz LJVXIMDCQUABBW-UHFFFAOYSA-N 1 2 204.233 0.324 20 30 BCEDLO C#C[C@H](CC)NC(=O)N[C@@H]1CCn2cc[nH+]c2C1 ZINC000491351579 385385231 /nfs/dbraw/zinc/38/52/31/385385231.db2.gz URZKPZNOZPMJGZ-GHMZBOCLSA-N 1 2 246.314 0.909 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)[C@H]1CCn2c[nH+]cc2C1 ZINC000491664989 385419208 /nfs/dbraw/zinc/41/92/08/385419208.db2.gz JYYAQAJJMOPXAE-MNOVXSKESA-N 1 2 231.299 0.926 20 30 BCEDLO CCC[N@@H+](CC#N)CCC(=O)NC(=O)NC ZINC000171632286 385501267 /nfs/dbraw/zinc/50/12/67/385501267.db2.gz PPKPYKPGXABIPP-UHFFFAOYSA-N 1 2 226.280 0.068 20 30 BCEDLO CCC[N@H+](CC#N)CCC(=O)NC(=O)NC ZINC000171632286 385501271 /nfs/dbraw/zinc/50/12/71/385501271.db2.gz PPKPYKPGXABIPP-UHFFFAOYSA-N 1 2 226.280 0.068 20 30 BCEDLO CCc1nn(C)cc1C[NH+]1CCN(CC#N)CC1 ZINC000180009839 385503532 /nfs/dbraw/zinc/50/35/32/385503532.db2.gz GSWLNZHWSBKVCX-UHFFFAOYSA-N 1 2 247.346 0.624 20 30 BCEDLO C#CC[N@H+](Cc1ccccc1)[C@@H](C)C(N)=O ZINC000298384749 533140230 /nfs/dbraw/zinc/14/02/30/533140230.db2.gz DLISQAQYMDFKEZ-NSHDSACASA-N 1 2 216.284 0.996 20 30 BCEDLO C#CC[N@@H+](Cc1ccccc1)[C@@H](C)C(N)=O ZINC000298384749 533140234 /nfs/dbraw/zinc/14/02/34/533140234.db2.gz DLISQAQYMDFKEZ-NSHDSACASA-N 1 2 216.284 0.996 20 30 BCEDLO C#C[C@@H](CC)NC(=O)C=Cc1c[nH]c[nH+]1 ZINC000491734356 385730176 /nfs/dbraw/zinc/73/01/76/385730176.db2.gz BMQZKBWHSIRVGH-CYNONHLPSA-N 1 2 203.245 0.951 20 30 BCEDLO C=CC[N@@H+](CCOC)[C@@H]1CCS(=O)(=O)C1 ZINC000183668076 385784828 /nfs/dbraw/zinc/78/48/28/385784828.db2.gz ONHDAJRFEOFDHN-SNVBAGLBSA-N 1 2 233.333 0.308 20 30 BCEDLO C=CC[N@H+](CCOC)[C@@H]1CCS(=O)(=O)C1 ZINC000183668076 385784832 /nfs/dbraw/zinc/78/48/32/385784832.db2.gz ONHDAJRFEOFDHN-SNVBAGLBSA-N 1 2 233.333 0.308 20 30 BCEDLO C[C@H]1C[N@H+](CCNc2cncc(C#N)n2)CCO1 ZINC000572390209 385849905 /nfs/dbraw/zinc/84/99/05/385849905.db2.gz LFRQSRMSOWFRPD-JTQLQIEISA-N 1 2 247.302 0.481 20 30 BCEDLO C[C@H]1C[N@@H+](CCNc2cncc(C#N)n2)CCO1 ZINC000572390209 385849908 /nfs/dbraw/zinc/84/99/08/385849908.db2.gz LFRQSRMSOWFRPD-JTQLQIEISA-N 1 2 247.302 0.481 20 30 BCEDLO CC(=O)NC1C[NH+](Cc2ccc(C#N)cc2)C1 ZINC000291330865 385864638 /nfs/dbraw/zinc/86/46/38/385864638.db2.gz AHXKUEMUWWYARP-UHFFFAOYSA-N 1 2 229.283 0.879 20 30 BCEDLO C[C@@H](C#N)CNC(=O)C=Cc1c[nH]c[nH+]1 ZINC000492759957 533151944 /nfs/dbraw/zinc/15/19/44/533151944.db2.gz CRGUVZDBGMMCMG-KZUAUGPASA-N 1 2 204.233 0.699 20 30 BCEDLO C#CC[NH+]1CCN(c2nccnc2C)CC1 ZINC000374126804 533156894 /nfs/dbraw/zinc/15/68/94/533156894.db2.gz RPLUXLCYKFOENT-UHFFFAOYSA-N 1 2 216.288 0.540 20 30 BCEDLO C#CC[NH+]1CCN(c2cc(C)[nH]n2)CC1 ZINC000373438952 533156660 /nfs/dbraw/zinc/15/66/60/533156660.db2.gz JICKUAOBWPJRPJ-UHFFFAOYSA-N 1 2 204.277 0.473 20 30 BCEDLO C#CC[NH+]1CCN(c2ncc(Cl)cn2)CC1 ZINC000301484271 533157318 /nfs/dbraw/zinc/15/73/18/533157318.db2.gz GNXMLQTUCOIRED-UHFFFAOYSA-N 1 2 236.706 0.885 20 30 BCEDLO CC[C@H](C#N)C(=O)NCCn1cc[nH+]c1 ZINC000044824881 386163501 /nfs/dbraw/zinc/16/35/01/386163501.db2.gz IATUWDFKPGROHR-SECBINFHSA-N 1 2 206.249 0.549 20 30 BCEDLO C[C@@H](C#N)C(=O)NCC[N@@H+]1CCOCC1(C)C ZINC000347126968 386238052 /nfs/dbraw/zinc/23/80/52/386238052.db2.gz DOUWBWWHYKGFBL-JTQLQIEISA-N 1 2 239.319 0.373 20 30 BCEDLO C[C@@H](C#N)C(=O)NCC[N@H+]1CCOCC1(C)C ZINC000347126968 386238058 /nfs/dbraw/zinc/23/80/58/386238058.db2.gz DOUWBWWHYKGFBL-JTQLQIEISA-N 1 2 239.319 0.373 20 30 BCEDLO CCOCC[NH+]1CCN(C(=O)[C@H](C)C#N)CC1 ZINC000347108070 386253157 /nfs/dbraw/zinc/25/31/57/386253157.db2.gz NXINZMFXIDOPPX-LLVKDONJSA-N 1 2 239.319 0.327 20 30 BCEDLO C=C(C)CNC(=O)[C@H](C)[NH+]1CCOCC1 ZINC000428104240 386200183 /nfs/dbraw/zinc/20/01/83/386200183.db2.gz VJYMPMUOLLDBSO-JTQLQIEISA-N 1 2 212.293 0.399 20 30 BCEDLO C#CC[N@H+]1CCc2c(ncn(CC)c2=O)C1 ZINC000280716090 386371478 /nfs/dbraw/zinc/37/14/78/386371478.db2.gz BUFJUGVVHJVMKX-UHFFFAOYSA-N 1 2 217.272 0.255 20 30 BCEDLO C#CC[N@@H+]1CCc2c(ncn(CC)c2=O)C1 ZINC000280716090 386371481 /nfs/dbraw/zinc/37/14/81/386371481.db2.gz BUFJUGVVHJVMKX-UHFFFAOYSA-N 1 2 217.272 0.255 20 30 BCEDLO N#Cc1csc(C[N@H+]2C[C@H](O)C3(CC3)C2)n1 ZINC000572656839 386375392 /nfs/dbraw/zinc/37/53/92/386375392.db2.gz LQYCGMPBURLNCK-VIFPVBQESA-N 1 2 235.312 0.971 20 30 BCEDLO N#Cc1csc(C[N@@H+]2C[C@H](O)C3(CC3)C2)n1 ZINC000572656839 386375397 /nfs/dbraw/zinc/37/53/97/386375397.db2.gz LQYCGMPBURLNCK-VIFPVBQESA-N 1 2 235.312 0.971 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CC[C@@](C)(F)C1 ZINC000347390348 386379180 /nfs/dbraw/zinc/37/91/80/386379180.db2.gz SGUDYMPFKRBVQA-SNVBAGLBSA-N 1 2 200.257 0.723 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CC[C@@](C)(F)C1 ZINC000347390348 386379185 /nfs/dbraw/zinc/37/91/85/386379185.db2.gz SGUDYMPFKRBVQA-SNVBAGLBSA-N 1 2 200.257 0.723 20 30 BCEDLO C=CC[N@@H+](Cc1nc(=O)n(C)[nH]1)C1CC1 ZINC000347541656 386444421 /nfs/dbraw/zinc/44/44/21/386444421.db2.gz OJTGZAPPBNLOEQ-UHFFFAOYSA-N 1 2 208.265 0.259 20 30 BCEDLO C=CC[N@H+](Cc1nc(=O)n(C)[nH]1)C1CC1 ZINC000347541656 386444425 /nfs/dbraw/zinc/44/44/25/386444425.db2.gz OJTGZAPPBNLOEQ-UHFFFAOYSA-N 1 2 208.265 0.259 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000192234986 386488367 /nfs/dbraw/zinc/48/83/67/386488367.db2.gz SUWNJDPCCQAJIK-GHMZBOCLSA-N 1 2 224.304 0.187 20 30 BCEDLO C#CC[N@H+](C)CC(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000192234986 386488376 /nfs/dbraw/zinc/48/83/76/386488376.db2.gz SUWNJDPCCQAJIK-GHMZBOCLSA-N 1 2 224.304 0.187 20 30 BCEDLO CC#CC[C@H](CO)Nc1nc[nH+]c2c1OCCN2 ZINC000645407411 386496865 /nfs/dbraw/zinc/49/68/65/386496865.db2.gz VPECPPUHTRAGJQ-SECBINFHSA-N 1 2 248.286 0.467 20 30 BCEDLO CC#CC[C@H](CO)Nc1[nH+]cnc2c1OCCN2 ZINC000645407411 386496872 /nfs/dbraw/zinc/49/68/72/386496872.db2.gz VPECPPUHTRAGJQ-SECBINFHSA-N 1 2 248.286 0.467 20 30 BCEDLO CC#CC[N@H+](C)CC(=O)NC1CCOCC1 ZINC000339756695 386592382 /nfs/dbraw/zinc/59/23/82/386592382.db2.gz MXACDNALDCPUPA-UHFFFAOYSA-N 1 2 224.304 0.237 20 30 BCEDLO CC#CC[N@@H+](C)CC(=O)NC1CCOCC1 ZINC000339756695 386592383 /nfs/dbraw/zinc/59/23/83/386592383.db2.gz MXACDNALDCPUPA-UHFFFAOYSA-N 1 2 224.304 0.237 20 30 BCEDLO Cc1nc(N2CC(O)(CC#N)C2)cc[nH+]1 ZINC000408422864 386570445 /nfs/dbraw/zinc/57/04/45/386570445.db2.gz UWPRHTMUFWRDAH-UHFFFAOYSA-N 1 2 204.233 0.250 20 30 BCEDLO C=C(C)CNC(=O)[C@@H]1COCC[N@H+]1CC ZINC000428111769 386639457 /nfs/dbraw/zinc/63/94/57/386639457.db2.gz RSDZUAWGXQICJZ-JTQLQIEISA-N 1 2 212.293 0.399 20 30 BCEDLO C=C(C)CNC(=O)[C@@H]1COCC[N@@H+]1CC ZINC000428111769 386639462 /nfs/dbraw/zinc/63/94/62/386639462.db2.gz RSDZUAWGXQICJZ-JTQLQIEISA-N 1 2 212.293 0.399 20 30 BCEDLO CCNC(=O)CNC(=O)c1c[nH+]c(C)[nH]1 ZINC000330373885 386681468 /nfs/dbraw/zinc/68/14/68/386681468.db2.gz LYTNPJVQCHFEDZ-UHFFFAOYSA-N 1 2 210.237 0.159 20 30 BCEDLO CC[C@@H](C#N)NC(=O)[C@@H]1CCn2cc[nH+]c2C1 ZINC000330480727 386730882 /nfs/dbraw/zinc/73/08/82/386730882.db2.gz PYCLPWGHGMKYGN-ZJUUUORDSA-N 1 2 232.287 0.864 20 30 BCEDLO C=CCNC(=O)NC(=O)C[NH+]1CCC(=C)CC1 ZINC000330702215 386857998 /nfs/dbraw/zinc/85/79/98/386857998.db2.gz JVSGNPCDOMAHKG-UHFFFAOYSA-N 1 2 237.303 0.855 20 30 BCEDLO C[C@@H](C#N)CN(C)C(=O)CCc1c[nH+]c[nH]1 ZINC000330724985 386869987 /nfs/dbraw/zinc/86/99/87/386869987.db2.gz DNTDTQTWULWEGG-VIFPVBQESA-N 1 2 220.276 0.960 20 30 BCEDLO C[C@@H](C#N)CN(C)C(=O)CCc1c[nH]c[nH+]1 ZINC000330724985 386869990 /nfs/dbraw/zinc/86/99/90/386869990.db2.gz DNTDTQTWULWEGG-VIFPVBQESA-N 1 2 220.276 0.960 20 30 BCEDLO Cc1ncccc1C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000518986567 386972768 /nfs/dbraw/zinc/97/27/68/386972768.db2.gz RSYLCGOARDYROI-CYBMUJFWSA-N 1 2 246.314 0.964 20 30 BCEDLO COCC(COC)Nc1cc(C)[nH+]cc1C#N ZINC000399557459 387001481 /nfs/dbraw/zinc/00/14/81/387001481.db2.gz FJBPUQWZQJVVSA-UHFFFAOYSA-N 1 2 235.287 0.757 20 30 BCEDLO N#Cc1ccc(C[N@@H+]2CCO[C@H](CO)C2)cc1 ZINC000094268491 386950122 /nfs/dbraw/zinc/95/01/22/386950122.db2.gz NHTFADPGXZZNCI-ZDUSSCGKSA-N 1 2 232.283 0.751 20 30 BCEDLO N#Cc1ccc(C[N@H+]2CCO[C@H](CO)C2)cc1 ZINC000094268491 386950126 /nfs/dbraw/zinc/95/01/26/386950126.db2.gz NHTFADPGXZZNCI-ZDUSSCGKSA-N 1 2 232.283 0.751 20 30 BCEDLO CC#CC[N@@H+](CCC)[C@@H]1CCS(=O)(=O)C1 ZINC000157647168 387072573 /nfs/dbraw/zinc/07/25/73/387072573.db2.gz GMELERQRQUTVPY-LLVKDONJSA-N 1 2 229.345 0.909 20 30 BCEDLO CC#CC[N@H+](CCC)[C@@H]1CCS(=O)(=O)C1 ZINC000157647168 387072577 /nfs/dbraw/zinc/07/25/77/387072577.db2.gz GMELERQRQUTVPY-LLVKDONJSA-N 1 2 229.345 0.909 20 30 BCEDLO Cn1c[nH+]cc1CCNC(=O)c1c[nH]c(C#N)c1 ZINC000548132928 387223133 /nfs/dbraw/zinc/22/31/33/387223133.db2.gz GZRYOXFLXSLFDM-UHFFFAOYSA-N 1 2 243.270 0.592 20 30 BCEDLO C=CCCn1cc(C(=O)NCc2[nH]cc[nH+]2)nn1 ZINC000424658073 387237367 /nfs/dbraw/zinc/23/73/67/387237367.db2.gz DLTNWPKIRWYTGI-UHFFFAOYSA-N 1 2 246.274 0.507 20 30 BCEDLO CC#CCNC(=O)N[C@H](C)C[NH+]1CCOCC1 ZINC000270572048 387431863 /nfs/dbraw/zinc/43/18/63/387431863.db2.gz NJXBMZBXVGZGMT-LLVKDONJSA-N 1 2 239.319 0.030 20 30 BCEDLO C#CC[NH+](CC#C)Cc1cnn(CCOC)c1 ZINC000271167180 387440970 /nfs/dbraw/zinc/44/09/70/387440970.db2.gz GJECNCOQZMFOBJ-UHFFFAOYSA-N 1 2 231.299 0.598 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CCC[C@@](C)(O)C1 ZINC000300769926 387444868 /nfs/dbraw/zinc/44/48/68/387444868.db2.gz ASQDEIKQCKGLRQ-MWLCHTKSSA-N 1 2 213.277 0.561 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CCC[C@@](C)(O)C1 ZINC000300769926 387444874 /nfs/dbraw/zinc/44/48/74/387444874.db2.gz ASQDEIKQCKGLRQ-MWLCHTKSSA-N 1 2 213.277 0.561 20 30 BCEDLO C=C(C)CNC(=O)C(=O)Nc1c[nH+]ccc1OC ZINC000275262235 387502014 /nfs/dbraw/zinc/50/20/14/387502014.db2.gz IKQYLVDWJZWXJO-UHFFFAOYSA-N 1 2 249.270 0.721 20 30 BCEDLO C#CCC[N@H+]1CCC[C@H](O)[C@H]1C(=O)OC ZINC000275619835 387511236 /nfs/dbraw/zinc/51/12/36/387511236.db2.gz UDDHTZAZBHODJO-UWVGGRQHSA-N 1 2 211.261 0.008 20 30 BCEDLO C#CCC[N@@H+]1CCC[C@H](O)[C@H]1C(=O)OC ZINC000275619835 387511241 /nfs/dbraw/zinc/51/12/41/387511241.db2.gz UDDHTZAZBHODJO-UWVGGRQHSA-N 1 2 211.261 0.008 20 30 BCEDLO C#CCC[N@H+]1CCC[C@@H](O)[C@H]1C(=O)OC ZINC000275619840 387512831 /nfs/dbraw/zinc/51/28/31/387512831.db2.gz UDDHTZAZBHODJO-ZJUUUORDSA-N 1 2 211.261 0.008 20 30 BCEDLO C#CCC[N@@H+]1CCC[C@@H](O)[C@H]1C(=O)OC ZINC000275619840 387512836 /nfs/dbraw/zinc/51/28/36/387512836.db2.gz UDDHTZAZBHODJO-ZJUUUORDSA-N 1 2 211.261 0.008 20 30 BCEDLO CCCN(CC#N)CC[N@@H+]1CCOC[C@@H]1C ZINC000192722789 387526122 /nfs/dbraw/zinc/52/61/22/387526122.db2.gz BMHZQHRJLVENTG-LBPRGKRZSA-N 1 2 225.336 0.943 20 30 BCEDLO CCCN(CC#N)CC[N@H+]1CCOC[C@@H]1C ZINC000192722789 387526125 /nfs/dbraw/zinc/52/61/25/387526125.db2.gz BMHZQHRJLVENTG-LBPRGKRZSA-N 1 2 225.336 0.943 20 30 BCEDLO C#CCSCCNC(=O)[C@@H]1CC(F)(F)C[NH2+]1 ZINC000375439706 387540788 /nfs/dbraw/zinc/54/07/88/387540788.db2.gz UBRFLICRJLEOIO-QMMMGPOBSA-N 1 2 248.298 0.466 20 30 BCEDLO N#CCC[NH+]1CCC(O)(C(F)F)CC1 ZINC000426248953 387551333 /nfs/dbraw/zinc/55/13/33/387551333.db2.gz NZAHYAFCMGBNDA-UHFFFAOYSA-N 1 2 204.220 0.992 20 30 BCEDLO N#CCCC[N@@H+]1CCOC[C@]12CCOC2 ZINC000193728640 387862206 /nfs/dbraw/zinc/86/22/06/387862206.db2.gz SQGPZMMQOVEIKB-LLVKDONJSA-N 1 2 210.277 0.781 20 30 BCEDLO N#CCCC[N@H+]1CCOC[C@]12CCOC2 ZINC000193728640 387862209 /nfs/dbraw/zinc/86/22/09/387862209.db2.gz SQGPZMMQOVEIKB-LLVKDONJSA-N 1 2 210.277 0.781 20 30 BCEDLO N#CCC[N@H+]1CCC[C@H](N2CCNC2=O)C1 ZINC000533032123 387920220 /nfs/dbraw/zinc/92/02/20/387920220.db2.gz INDIAVBYAGJHBN-JTQLQIEISA-N 1 2 222.292 0.390 20 30 BCEDLO N#CCC[N@@H+]1CCC[C@H](N2CCNC2=O)C1 ZINC000533032123 387920226 /nfs/dbraw/zinc/92/02/26/387920226.db2.gz INDIAVBYAGJHBN-JTQLQIEISA-N 1 2 222.292 0.390 20 30 BCEDLO C=CCCn1cc(C(=O)N2CC[NH+](C)CC2)nn1 ZINC000424521308 388083716 /nfs/dbraw/zinc/08/37/16/388083716.db2.gz DTOCWQMQEBNSCI-UHFFFAOYSA-N 1 2 249.318 0.242 20 30 BCEDLO C[C@H](C[NH+]1CCOCC1)N(C)C(=O)CC#N ZINC000447659738 388086044 /nfs/dbraw/zinc/08/60/44/388086044.db2.gz PMNFYBLFTMSDIM-SNVBAGLBSA-N 1 2 225.292 0.079 20 30 BCEDLO C=CC(C)(C)C(=O)N(C)CC[NH+]1CCOCC1 ZINC000448877128 388117094 /nfs/dbraw/zinc/11/70/94/388117094.db2.gz BWPWIQUPIRSZDA-UHFFFAOYSA-N 1 2 240.347 0.989 20 30 BCEDLO N#Cc1cccc(N2CC[NH+](C3COC3)CC2)n1 ZINC000590590687 388127225 /nfs/dbraw/zinc/12/72/25/388127225.db2.gz JSGKLJZPNDCEDR-UHFFFAOYSA-N 1 2 244.298 0.474 20 30 BCEDLO Cn1cccc1C(=O)C[N@@H+]1CC[C@@](O)(CC#N)C1 ZINC000646031993 388129150 /nfs/dbraw/zinc/12/91/50/388129150.db2.gz SSUXAKJNJUCMCS-ZDUSSCGKSA-N 1 2 247.298 0.558 20 30 BCEDLO Cn1cccc1C(=O)C[N@H+]1CC[C@@](O)(CC#N)C1 ZINC000646031993 388129152 /nfs/dbraw/zinc/12/91/52/388129152.db2.gz SSUXAKJNJUCMCS-ZDUSSCGKSA-N 1 2 247.298 0.558 20 30 BCEDLO C#CC[N@H+](CC#CC)CCN1CCCC1=O ZINC000490712351 388248576 /nfs/dbraw/zinc/24/85/76/388248576.db2.gz DROALCZJUKUJOP-UHFFFAOYSA-N 1 2 218.300 0.567 20 30 BCEDLO C#CC[N@@H+](CC#CC)CCN1CCCC1=O ZINC000490712351 388248580 /nfs/dbraw/zinc/24/85/80/388248580.db2.gz DROALCZJUKUJOP-UHFFFAOYSA-N 1 2 218.300 0.567 20 30 BCEDLO C#CCNC(=O)[C@@H]1CCn2c[nH+]cc2C1 ZINC000490851373 388256769 /nfs/dbraw/zinc/25/67/69/388256769.db2.gz HAUPRLIGYBFPKH-SECBINFHSA-N 1 2 203.245 0.195 20 30 BCEDLO C=CCN(C)C(=O)NCC[N@H+]1CCOC[C@@H]1C ZINC000489143896 388204658 /nfs/dbraw/zinc/20/46/58/388204658.db2.gz WDQYRPVFCPTQSU-NSHDSACASA-N 1 2 241.335 0.535 20 30 BCEDLO C=CCN(C)C(=O)NCC[N@@H+]1CCOC[C@@H]1C ZINC000489143896 388204660 /nfs/dbraw/zinc/20/46/60/388204660.db2.gz WDQYRPVFCPTQSU-NSHDSACASA-N 1 2 241.335 0.535 20 30 BCEDLO C#CCCC[N@H+](CC#C)[C@@H]1CCS(=O)(=O)C1 ZINC000490893794 388259076 /nfs/dbraw/zinc/25/90/76/388259076.db2.gz XGACXFFTQHHVEN-GFCCVEGCSA-N 1 2 239.340 0.522 20 30 BCEDLO C#CCCC[N@@H+](CC#C)[C@@H]1CCS(=O)(=O)C1 ZINC000490893794 388259077 /nfs/dbraw/zinc/25/90/77/388259077.db2.gz XGACXFFTQHHVEN-GFCCVEGCSA-N 1 2 239.340 0.522 20 30 BCEDLO C#CCN(CC)C(=O)[C@H](C)[NH+]1CCN(C)CC1 ZINC000490893653 388259224 /nfs/dbraw/zinc/25/92/24/388259224.db2.gz WOBPXZYCDVYYEC-LBPRGKRZSA-N 1 2 237.347 0.104 20 30 BCEDLO C=CCC[C@@H](CO)NC(=O)c1c[nH+]c(C)[nH]1 ZINC000456763669 388219124 /nfs/dbraw/zinc/21/91/24/388219124.db2.gz DJRLTLRJXMLEFN-VIFPVBQESA-N 1 2 223.276 0.775 20 30 BCEDLO C#CC[N@H+]1CCN(C(=O)N(C)C)CC1(C)C ZINC000490917498 388259553 /nfs/dbraw/zinc/25/95/53/388259553.db2.gz YIOXISKFNSVUQY-UHFFFAOYSA-N 1 2 223.320 0.697 20 30 BCEDLO C#CC[N@@H+]1CCN(C(=O)N(C)C)CC1(C)C ZINC000490917498 388259554 /nfs/dbraw/zinc/25/95/54/388259554.db2.gz YIOXISKFNSVUQY-UHFFFAOYSA-N 1 2 223.320 0.697 20 30 BCEDLO C=C(CC)CNC(=O)[C@@H]1COCC[N@H+]1CC ZINC000456814901 388224840 /nfs/dbraw/zinc/22/48/40/388224840.db2.gz WMUTYVBQBGGYAG-NSHDSACASA-N 1 2 226.320 0.790 20 30 BCEDLO C=C(CC)CNC(=O)[C@@H]1COCC[N@@H+]1CC ZINC000456814901 388224843 /nfs/dbraw/zinc/22/48/43/388224843.db2.gz WMUTYVBQBGGYAG-NSHDSACASA-N 1 2 226.320 0.790 20 30 BCEDLO C#CCN(CC)C(=O)[C@H]1COCC[N@@H+]1CC ZINC000490917153 388259887 /nfs/dbraw/zinc/25/98/87/388259887.db2.gz WAWHALJASXZDTM-LLVKDONJSA-N 1 2 224.304 0.189 20 30 BCEDLO C#CCN(CC)C(=O)[C@H]1COCC[N@H+]1CC ZINC000490917153 388259889 /nfs/dbraw/zinc/25/98/89/388259889.db2.gz WAWHALJASXZDTM-LLVKDONJSA-N 1 2 224.304 0.189 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1C[C@H]1CC[C@H](C)O1 ZINC000491265539 388281357 /nfs/dbraw/zinc/28/13/57/388281357.db2.gz LKKZAPZTCQGIBR-QJPTWQEYSA-N 1 2 209.289 0.888 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1C[C@H]1CC[C@H](C)O1 ZINC000491265539 388281359 /nfs/dbraw/zinc/28/13/59/388281359.db2.gz LKKZAPZTCQGIBR-QJPTWQEYSA-N 1 2 209.289 0.888 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1C[C@H](O)COCC(C)C ZINC000491297372 388283692 /nfs/dbraw/zinc/28/36/92/388283692.db2.gz PZDBWJCTLWFUTB-OLZOCXBDSA-N 1 2 241.331 0.354 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1C[C@H](O)COCC(C)C ZINC000491297372 388283693 /nfs/dbraw/zinc/28/36/93/388283693.db2.gz PZDBWJCTLWFUTB-OLZOCXBDSA-N 1 2 241.331 0.354 20 30 BCEDLO C#CC[N@@H+](CC)C[C@H](C)S(C)(=O)=O ZINC000491297641 388283775 /nfs/dbraw/zinc/28/37/75/388283775.db2.gz RLDCGBLSKOWCHM-VIFPVBQESA-N 1 2 203.307 0.375 20 30 BCEDLO C#CC[N@H+](CC)C[C@H](C)S(C)(=O)=O ZINC000491297641 388283777 /nfs/dbraw/zinc/28/37/77/388283777.db2.gz RLDCGBLSKOWCHM-VIFPVBQESA-N 1 2 203.307 0.375 20 30 BCEDLO C#CCN(C)C(=O)[C@H]1CCn2cc[nH+]c2C1 ZINC000491315633 388285048 /nfs/dbraw/zinc/28/50/48/388285048.db2.gz OSMGNXCHJDWCOU-JTQLQIEISA-N 1 2 217.272 0.537 20 30 BCEDLO C#C[C@H](C)[N@H+](C)CN1C(=O)CC2(CCC2)C1=O ZINC000491337737 388286287 /nfs/dbraw/zinc/28/62/87/388286287.db2.gz CIGBJUDJCUMJNW-JTQLQIEISA-N 1 2 234.299 0.827 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)CN1C(=O)CC2(CCC2)C1=O ZINC000491337737 388286289 /nfs/dbraw/zinc/28/62/89/388286289.db2.gz CIGBJUDJCUMJNW-JTQLQIEISA-N 1 2 234.299 0.827 20 30 BCEDLO CC#CC[N@@H+]1CCCC[C@H]1CS(C)(=O)=O ZINC000451660493 388288526 /nfs/dbraw/zinc/28/85/26/388288526.db2.gz QODGRHBQLWZPQG-NSHDSACASA-N 1 2 229.345 0.909 20 30 BCEDLO CC#CC[N@H+]1CCCC[C@H]1CS(C)(=O)=O ZINC000451660493 388288527 /nfs/dbraw/zinc/28/85/27/388288527.db2.gz QODGRHBQLWZPQG-NSHDSACASA-N 1 2 229.345 0.909 20 30 BCEDLO C#CCn1ccc(C[N@@H+](CC)[C@@H]2COC[C@H]2O)n1 ZINC000491483962 388297810 /nfs/dbraw/zinc/29/78/10/388297810.db2.gz GANGNYVOYMPXOF-CHWSQXEVSA-N 1 2 249.314 0.098 20 30 BCEDLO C#CCn1ccc(C[N@H+](CC)[C@@H]2COC[C@H]2O)n1 ZINC000491483962 388297811 /nfs/dbraw/zinc/29/78/11/388297811.db2.gz GANGNYVOYMPXOF-CHWSQXEVSA-N 1 2 249.314 0.098 20 30 BCEDLO C#C[C@@H]1COCCN1Cc1[nH+]ccn1C ZINC000491554280 388303255 /nfs/dbraw/zinc/30/32/55/388303255.db2.gz HWQALNSFNDIMDO-SNVBAGLBSA-N 1 2 205.261 0.254 20 30 BCEDLO C#CCN(C)CC[N@H+]1C[C@H]2CC[C@@H](C1)O2 ZINC000491652649 388308160 /nfs/dbraw/zinc/30/81/60/388308160.db2.gz BIFPBKFFENEMRF-TXEJJXNPSA-N 1 2 208.305 0.415 20 30 BCEDLO C#CCN(C)CC[N@@H+]1C[C@H]2CC[C@@H](C1)O2 ZINC000491652649 388308161 /nfs/dbraw/zinc/30/81/61/388308161.db2.gz BIFPBKFFENEMRF-TXEJJXNPSA-N 1 2 208.305 0.415 20 30 BCEDLO C#C[C@@H](C)N(C)c1nc(C)[nH+]c(N(C)C)n1 ZINC000491654494 388308417 /nfs/dbraw/zinc/30/84/17/388308417.db2.gz ALFRGFSQASKFKU-MRVPVSSYSA-N 1 2 219.292 0.704 20 30 BCEDLO C#C[C@@H](C)N(C)c1nc(N(C)C)nc(C)[nH+]1 ZINC000491654494 388308418 /nfs/dbraw/zinc/30/84/18/388308418.db2.gz ALFRGFSQASKFKU-MRVPVSSYSA-N 1 2 219.292 0.704 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1C[C@@H]1CC2(CC2)C(=O)O1 ZINC000491663249 388309241 /nfs/dbraw/zinc/30/92/41/388309241.db2.gz PCLMKUFRPZMQAV-QWRGUYRKSA-N 1 2 235.283 0.416 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1C[C@@H]1CC2(CC2)C(=O)O1 ZINC000491663249 388309242 /nfs/dbraw/zinc/30/92/42/388309242.db2.gz PCLMKUFRPZMQAV-QWRGUYRKSA-N 1 2 235.283 0.416 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)Cc1c[nH+]cn1C ZINC000491701635 388312696 /nfs/dbraw/zinc/31/26/96/388312696.db2.gz UXCPORUNVRKBRB-VIFPVBQESA-N 1 2 205.261 0.443 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CCn1cc(C)cn1 ZINC000491716328 388314344 /nfs/dbraw/zinc/31/43/44/388314344.db2.gz SZDXZIOEOLNOEE-LBPRGKRZSA-N 1 2 219.288 0.526 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CCn1cc(C)cn1 ZINC000491716328 388314345 /nfs/dbraw/zinc/31/43/45/388314345.db2.gz SZDXZIOEOLNOEE-LBPRGKRZSA-N 1 2 219.288 0.526 20 30 BCEDLO C#CCN(CC#N)C(=O)C[C@H](C)n1cc[nH+]c1 ZINC000491757339 388318533 /nfs/dbraw/zinc/31/85/33/388318533.db2.gz DCUYXQSRTVJMDZ-NSHDSACASA-N 1 2 230.271 0.820 20 30 BCEDLO C#CC[N@@H+](C)[C@H](C(N)=O)c1ccc(C#N)cc1 ZINC000491777298 388319750 /nfs/dbraw/zinc/31/97/50/388319750.db2.gz WXEIGYWGRNEQQN-LBPRGKRZSA-N 1 2 227.267 0.650 20 30 BCEDLO C#CC[N@H+](C)[C@H](C(N)=O)c1ccc(C#N)cc1 ZINC000491777298 388319751 /nfs/dbraw/zinc/31/97/51/388319751.db2.gz WXEIGYWGRNEQQN-LBPRGKRZSA-N 1 2 227.267 0.650 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)N[C@H]1CCn2cc[nH+]c2C1 ZINC000491814661 388323127 /nfs/dbraw/zinc/32/31/27/388323127.db2.gz KEMSBIVIBDNMNT-MNOVXSKESA-N 1 2 246.314 0.861 20 30 BCEDLO C#C[C@@H](C)N(C)c1[nH+]cnc2c1cnn2C ZINC000491103718 388269560 /nfs/dbraw/zinc/26/95/60/388269560.db2.gz PPJFGNMAGUHZJP-MRVPVSSYSA-N 1 2 215.260 0.821 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)CC(=O)Nc1ccncc1 ZINC000491253295 388280381 /nfs/dbraw/zinc/28/03/81/388280381.db2.gz MQMGQDIQHKSACA-SNVBAGLBSA-N 1 2 217.272 0.396 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)CC(=O)Nc1ccncc1 ZINC000491253295 388280383 /nfs/dbraw/zinc/28/03/83/388280383.db2.gz MQMGQDIQHKSACA-SNVBAGLBSA-N 1 2 217.272 0.396 20 30 BCEDLO C[N@H+](CC(N)=O)Cc1ccc(C#N)s1 ZINC000271038598 388371138 /nfs/dbraw/zinc/37/11/38/388371138.db2.gz HERMVGWTWSDUMY-UHFFFAOYSA-N 1 2 209.274 0.537 20 30 BCEDLO C[N@@H+](CC(N)=O)Cc1ccc(C#N)s1 ZINC000271038598 388371139 /nfs/dbraw/zinc/37/11/39/388371139.db2.gz HERMVGWTWSDUMY-UHFFFAOYSA-N 1 2 209.274 0.537 20 30 BCEDLO C=CCOCCNC(=O)[C@@H]1CCc2c[nH+]cn2C1 ZINC000649215940 388459849 /nfs/dbraw/zinc/45/98/49/388459849.db2.gz UIKPMURQIUQFML-LLVKDONJSA-N 1 2 249.314 0.764 20 30 BCEDLO C#CC[N@@H+](C)[C@H]1CCCC[C@@H]1S(C)(=O)=O ZINC000177012662 388471357 /nfs/dbraw/zinc/47/13/57/388471357.db2.gz ZKHXTZIDJOXBPY-QWRGUYRKSA-N 1 2 229.345 0.907 20 30 BCEDLO C#CC[N@H+](C)[C@H]1CCCC[C@@H]1S(C)(=O)=O ZINC000177012662 388471359 /nfs/dbraw/zinc/47/13/59/388471359.db2.gz ZKHXTZIDJOXBPY-QWRGUYRKSA-N 1 2 229.345 0.907 20 30 BCEDLO C=CCOCC[NH2+][C@@H](C)c1ncn(C)n1 ZINC000339110071 388479658 /nfs/dbraw/zinc/47/96/58/388479658.db2.gz FDTXHYXHRLDZSD-VIFPVBQESA-N 1 2 210.281 0.668 20 30 BCEDLO C#CCNC(=O)NCc1ccn2cc[nH+]c2c1 ZINC000177712152 388490338 /nfs/dbraw/zinc/49/03/38/388490338.db2.gz CMXDSLKDTZTFRF-UHFFFAOYSA-N 1 2 228.255 0.767 20 30 BCEDLO C#CCN1CC[NH+]([C@@H](C)C(=O)N2CCCC2)CC1 ZINC000088594792 388532466 /nfs/dbraw/zinc/53/24/66/388532466.db2.gz NCEJZZHYPYQPEI-ZDUSSCGKSA-N 1 2 249.358 0.248 20 30 BCEDLO C#CC[NH+]1CCN([C@@H](C)C(=O)N2CCCC2)CC1 ZINC000088594792 388532470 /nfs/dbraw/zinc/53/24/70/388532470.db2.gz NCEJZZHYPYQPEI-ZDUSSCGKSA-N 1 2 249.358 0.248 20 30 BCEDLO COC(=O)N1CCC([C@@H](C)[NH2+]CC#N)CC1 ZINC000186385448 388600308 /nfs/dbraw/zinc/60/03/08/388600308.db2.gz YRXSXNHKAICOMJ-SECBINFHSA-N 1 2 225.292 0.966 20 30 BCEDLO C[C@H](CO)[N@H+](C)Cc1nc(C#N)cs1 ZINC000356311943 388606186 /nfs/dbraw/zinc/60/61/86/388606186.db2.gz WYGQSPWDWWGFJH-SSDOTTSWSA-N 1 2 211.290 0.827 20 30 BCEDLO C[C@H](CO)[N@@H+](C)Cc1nc(C#N)cs1 ZINC000356311943 388606188 /nfs/dbraw/zinc/60/61/88/388606188.db2.gz WYGQSPWDWWGFJH-SSDOTTSWSA-N 1 2 211.290 0.827 20 30 BCEDLO C#CC[N@@H+](CCCF)[C@@H]1CCS(=O)(=O)C1 ZINC000137105611 388558305 /nfs/dbraw/zinc/55/83/05/388558305.db2.gz HIUKRFMKYHOXNH-SNVBAGLBSA-N 1 2 233.308 0.468 20 30 BCEDLO C#CC[N@H+](CCCF)[C@@H]1CCS(=O)(=O)C1 ZINC000137105611 388558306 /nfs/dbraw/zinc/55/83/06/388558306.db2.gz HIUKRFMKYHOXNH-SNVBAGLBSA-N 1 2 233.308 0.468 20 30 BCEDLO C[C@]1(CO)C[N@@H+](CCC#N)C[C@@]1(C)CO ZINC000528752340 388566250 /nfs/dbraw/zinc/56/62/50/388566250.db2.gz XLIHLLIAYWURFW-PHIMTYICSA-N 1 2 212.293 0.213 20 30 BCEDLO C[C@]1(CO)C[N@H+](CCC#N)C[C@@]1(C)CO ZINC000528752340 388566251 /nfs/dbraw/zinc/56/62/51/388566251.db2.gz XLIHLLIAYWURFW-PHIMTYICSA-N 1 2 212.293 0.213 20 30 BCEDLO CNC(=O)C[N@H+](C)Cc1ccc(C#N)s1 ZINC000521266937 388670830 /nfs/dbraw/zinc/67/08/30/388670830.db2.gz JKHQFSLNVFLGFD-UHFFFAOYSA-N 1 2 223.301 0.798 20 30 BCEDLO CNC(=O)C[N@@H+](C)Cc1ccc(C#N)s1 ZINC000521266937 388670833 /nfs/dbraw/zinc/67/08/33/388670833.db2.gz JKHQFSLNVFLGFD-UHFFFAOYSA-N 1 2 223.301 0.798 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)c1cncnc1 ZINC000521883021 388638963 /nfs/dbraw/zinc/63/89/63/388638963.db2.gz XVGMUDSLKZGBGN-NSHDSACASA-N 1 2 233.275 0.050 20 30 BCEDLO CC(C)[NH2+]CCC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000517367345 388660968 /nfs/dbraw/zinc/66/09/68/388660968.db2.gz IPAYKRWLHQCGNI-UHFFFAOYSA-N 1 2 246.274 0.480 20 30 BCEDLO CC[N@H+](CC(N)=O)Cc1ccc(C#N)cn1 ZINC000518296001 388663138 /nfs/dbraw/zinc/66/31/38/388663138.db2.gz OZVHRDRSNJFIJV-UHFFFAOYSA-N 1 2 218.260 0.260 20 30 BCEDLO CC[N@@H+](CC(N)=O)Cc1ccc(C#N)cn1 ZINC000518296001 388663141 /nfs/dbraw/zinc/66/31/41/388663141.db2.gz OZVHRDRSNJFIJV-UHFFFAOYSA-N 1 2 218.260 0.260 20 30 BCEDLO C=CCOCC(=O)N1CC(n2cc[nH+]c2)C1 ZINC000522258439 388737931 /nfs/dbraw/zinc/73/79/31/388737931.db2.gz XYPABQKXWFQGOL-UHFFFAOYSA-N 1 2 221.260 0.469 20 30 BCEDLO Cc1ncc(C[N@H+](C)CC(=O)NCC#N)s1 ZINC000066495061 388719091 /nfs/dbraw/zinc/71/90/91/388719091.db2.gz VLGHQENVIXDOQD-UHFFFAOYSA-N 1 2 238.316 0.523 20 30 BCEDLO Cc1ncc(C[N@@H+](C)CC(=O)NCC#N)s1 ZINC000066495061 388719093 /nfs/dbraw/zinc/71/90/93/388719093.db2.gz VLGHQENVIXDOQD-UHFFFAOYSA-N 1 2 238.316 0.523 20 30 BCEDLO CCCN(CC#N)CC[N@@H+]1CCOC[C@H]1C ZINC000249387999 388719879 /nfs/dbraw/zinc/71/98/79/388719879.db2.gz BMHZQHRJLVENTG-GFCCVEGCSA-N 1 2 225.336 0.943 20 30 BCEDLO CCCN(CC#N)CC[N@H+]1CCOC[C@H]1C ZINC000249387999 388719881 /nfs/dbraw/zinc/71/98/81/388719881.db2.gz BMHZQHRJLVENTG-GFCCVEGCSA-N 1 2 225.336 0.943 20 30 BCEDLO Cn1cc(C[NH+]2CCOCC2)cc1C#N ZINC000261025808 388730235 /nfs/dbraw/zinc/73/02/35/388730235.db2.gz DTELYHTTZWKGSB-UHFFFAOYSA-N 1 2 205.261 0.729 20 30 BCEDLO Cc1oc(C#N)cc1C(=O)N1CC[NH+](C)CC1 ZINC000281950170 388810720 /nfs/dbraw/zinc/81/07/20/388810720.db2.gz XCAZUYAXNGRXAT-UHFFFAOYSA-N 1 2 233.271 0.847 20 30 BCEDLO Cn1cc(C[N@@H+]2CCn3ncnc3C2)cc1C#N ZINC000331845922 388781961 /nfs/dbraw/zinc/78/19/61/388781961.db2.gz FROWSSBXLDFBJD-UHFFFAOYSA-N 1 2 242.286 0.504 20 30 BCEDLO Cn1cc(C[N@H+]2CCn3ncnc3C2)cc1C#N ZINC000331845922 388781963 /nfs/dbraw/zinc/78/19/63/388781963.db2.gz FROWSSBXLDFBJD-UHFFFAOYSA-N 1 2 242.286 0.504 20 30 BCEDLO N#CC[N@@H+](CCOCCO)C1CCCC1 ZINC000078003472 135392905 /nfs/dbraw/zinc/39/29/05/135392905.db2.gz IIBPANHYJYAVLZ-UHFFFAOYSA-N 1 2 212.293 0.763 20 30 BCEDLO N#CC[N@H+](CCOCCO)C1CCCC1 ZINC000078003472 135392906 /nfs/dbraw/zinc/39/29/06/135392906.db2.gz IIBPANHYJYAVLZ-UHFFFAOYSA-N 1 2 212.293 0.763 20 30 BCEDLO COC(=O)[C@@H](C)[N@H+](C)CCOCCC#N ZINC000555462225 388849823 /nfs/dbraw/zinc/84/98/23/388849823.db2.gz FXJMVCVRLYGATI-SECBINFHSA-N 1 2 214.265 0.410 20 30 BCEDLO COC(=O)[C@@H](C)[N@@H+](C)CCOCCC#N ZINC000555462225 388849825 /nfs/dbraw/zinc/84/98/25/388849825.db2.gz FXJMVCVRLYGATI-SECBINFHSA-N 1 2 214.265 0.410 20 30 BCEDLO CC#CC[C@H](CO)NC(=O)c1c[nH+]c(C)[nH]1 ZINC000649186759 388897733 /nfs/dbraw/zinc/89/77/33/388897733.db2.gz DBHMTPHPVDUSFM-SECBINFHSA-N 1 2 221.260 0.222 20 30 BCEDLO C[C@@H](CCC#N)[N@H+](C)Cc1nncn1C ZINC000565047516 388908679 /nfs/dbraw/zinc/90/86/79/388908679.db2.gz GIOIPNMZXSAIDR-VIFPVBQESA-N 1 2 207.281 0.939 20 30 BCEDLO C[C@@H](CCC#N)[N@@H+](C)Cc1nncn1C ZINC000565047516 388908683 /nfs/dbraw/zinc/90/86/83/388908683.db2.gz GIOIPNMZXSAIDR-VIFPVBQESA-N 1 2 207.281 0.939 20 30 BCEDLO C#C[C@@H](C)NC(=O)[C@H]1CCc2[nH+]ccn2C1 ZINC000373730583 533232308 /nfs/dbraw/zinc/23/23/08/533232308.db2.gz WUPPFAURIOOILP-ZJUUUORDSA-N 1 2 217.272 0.583 20 30 BCEDLO CO[C@@H]1C[N@H+](C[C@H](C#N)CCC#N)C[C@@H]1OC ZINC000487970831 533476127 /nfs/dbraw/zinc/47/61/27/533476127.db2.gz IVAMFGVFNXYIPM-SDDRHHMPSA-N 1 2 237.303 0.776 20 30 BCEDLO CO[C@@H]1C[N@@H+](C[C@H](C#N)CCC#N)C[C@@H]1OC ZINC000487970831 533476129 /nfs/dbraw/zinc/47/61/29/533476129.db2.gz IVAMFGVFNXYIPM-SDDRHHMPSA-N 1 2 237.303 0.776 20 30 BCEDLO CCNC(=O)C[N@H+](CC)CC1(C#N)CC1 ZINC000331816300 134002694 /nfs/dbraw/zinc/00/26/94/134002694.db2.gz WVAORPVWOALSKC-UHFFFAOYSA-N 1 2 209.293 0.748 20 30 BCEDLO CCNC(=O)C[N@@H+](CC)CC1(C#N)CC1 ZINC000331816300 134002695 /nfs/dbraw/zinc/00/26/95/134002695.db2.gz WVAORPVWOALSKC-UHFFFAOYSA-N 1 2 209.293 0.748 20 30 BCEDLO N#CCNC(=O)C[N@H+]1CCc2ccc(O)cc2C1 ZINC000332661835 134005903 /nfs/dbraw/zinc/00/59/03/134005903.db2.gz BQUQBIYPAHFWBI-UHFFFAOYSA-N 1 2 245.282 0.390 20 30 BCEDLO N#CCNC(=O)C[N@@H+]1CCc2ccc(O)cc2C1 ZINC000332661835 134005904 /nfs/dbraw/zinc/00/59/04/134005904.db2.gz BQUQBIYPAHFWBI-UHFFFAOYSA-N 1 2 245.282 0.390 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@@H+]1CCc2cncnc2C1 ZINC000332688059 134006285 /nfs/dbraw/zinc/00/62/85/134006285.db2.gz JQLDUKJUDXJTEU-SNVBAGLBSA-N 1 2 246.314 0.525 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@H+]1CCc2cncnc2C1 ZINC000332688059 134006286 /nfs/dbraw/zinc/00/62/86/134006286.db2.gz JQLDUKJUDXJTEU-SNVBAGLBSA-N 1 2 246.314 0.525 20 30 BCEDLO N#C[C@H]1CC[C@H]([N@H+]2CCN(C3CC3)C(=O)C2)C1 ZINC000335978864 134032836 /nfs/dbraw/zinc/03/28/36/134032836.db2.gz FICJYKNWGBKYPT-JQWIXIFHSA-N 1 2 233.315 0.985 20 30 BCEDLO N#C[C@H]1CC[C@H]([N@@H+]2CCN(C3CC3)C(=O)C2)C1 ZINC000335978864 134032837 /nfs/dbraw/zinc/03/28/37/134032837.db2.gz FICJYKNWGBKYPT-JQWIXIFHSA-N 1 2 233.315 0.985 20 30 BCEDLO C=CCCS(=O)(=O)N1CC[N@@H+](C)C[C@@H]1C ZINC000336076991 134073524 /nfs/dbraw/zinc/07/35/24/134073524.db2.gz BLDJDLYTEJVQSX-JTQLQIEISA-N 1 2 232.349 0.528 20 30 BCEDLO C=CCCS(=O)(=O)N1CC[N@H+](C)C[C@@H]1C ZINC000336076991 134073525 /nfs/dbraw/zinc/07/35/25/134073525.db2.gz BLDJDLYTEJVQSX-JTQLQIEISA-N 1 2 232.349 0.528 20 30 BCEDLO C=C1CCN(C(=O)[C@@H](C)[NH+]2CCOCC2)CC1 ZINC000336140693 134099958 /nfs/dbraw/zinc/09/99/58/134099958.db2.gz KEEKDANRYUDJMV-GFCCVEGCSA-N 1 2 238.331 0.886 20 30 BCEDLO CS(=O)(=O)NCC1CC[NH+](CCC#N)CC1 ZINC000352252390 134119074 /nfs/dbraw/zinc/11/90/74/134119074.db2.gz YNYVPYRNOUJEDQ-UHFFFAOYSA-N 1 2 245.348 0.161 20 30 BCEDLO C[N@H+](CC1(C#N)CCC1)[C@@H]1COC[C@H]1O ZINC000333730987 134129235 /nfs/dbraw/zinc/12/92/35/134129235.db2.gz UAWNMXOZXRBLSN-NXEZZACHSA-N 1 2 210.277 0.372 20 30 BCEDLO C[N@@H+](CC1(C#N)CCC1)[C@@H]1COC[C@H]1O ZINC000333730987 134129236 /nfs/dbraw/zinc/12/92/36/134129236.db2.gz UAWNMXOZXRBLSN-NXEZZACHSA-N 1 2 210.277 0.372 20 30 BCEDLO Cc1cc(N2CC(O)(CC#N)C2)nc[nH+]1 ZINC000302546546 134157972 /nfs/dbraw/zinc/15/79/72/134157972.db2.gz IYQIPFWBPZJCEP-UHFFFAOYSA-N 1 2 204.233 0.250 20 30 BCEDLO C[C@H](C#N)C(=O)NC[C@H](C)Cn1cc[nH+]c1 ZINC000353011807 134159050 /nfs/dbraw/zinc/15/90/50/134159050.db2.gz MYPJSWKIWLYNPK-VHSXEESVSA-N 1 2 220.276 0.795 20 30 BCEDLO C[C@@H]1CC(NC(=O)[C@H]2CCn3cc[nH+]c3C2)=NO1 ZINC000367276489 134184842 /nfs/dbraw/zinc/18/48/42/134184842.db2.gz FTKSXPHQJHCXIG-BDAKNGLRSA-N 1 2 248.286 0.684 20 30 BCEDLO C[C@@H](C#N)C(=O)NCc1ccc[nH+]c1N(C)C ZINC000357828084 134185675 /nfs/dbraw/zinc/18/56/75/134185675.db2.gz NNOATFHIZZNPFM-VIFPVBQESA-N 1 2 232.287 0.923 20 30 BCEDLO CC#CCCN1CC[NH+](C(C)(C)C(N)=O)CC1 ZINC000360456187 134200653 /nfs/dbraw/zinc/20/06/53/134200653.db2.gz QMOHGHDGXYQNNR-UHFFFAOYSA-N 1 2 237.347 0.281 20 30 BCEDLO C=CCNC(=O)NC[C@H]1C[N@@H+](C2CC2)CCO1 ZINC000368650893 134219694 /nfs/dbraw/zinc/21/96/94/134219694.db2.gz DXCCMBGQDFOEKA-NSHDSACASA-N 1 2 239.319 0.335 20 30 BCEDLO C=CCNC(=O)NC[C@H]1C[N@H+](C2CC2)CCO1 ZINC000368650893 134219695 /nfs/dbraw/zinc/21/96/95/134219695.db2.gz DXCCMBGQDFOEKA-NSHDSACASA-N 1 2 239.319 0.335 20 30 BCEDLO C=CCN1CC[C@H]([NH+]2CC(O)(C3CC3)C2)C1=O ZINC000369077615 134221344 /nfs/dbraw/zinc/22/13/44/134221344.db2.gz WUVPCTGBXYDGAG-NSHDSACASA-N 1 2 236.315 0.230 20 30 BCEDLO C#CC[N@@H+]1CCc2ccccc2[C@@H]1C(N)=O ZINC000369260364 134222525 /nfs/dbraw/zinc/22/25/25/134222525.db2.gz VBKHKOSYGRKPFM-GFCCVEGCSA-N 1 2 214.268 0.704 20 30 BCEDLO C#CC[N@H+]1CCc2ccccc2[C@@H]1C(N)=O ZINC000369260364 134222526 /nfs/dbraw/zinc/22/25/26/134222526.db2.gz VBKHKOSYGRKPFM-GFCCVEGCSA-N 1 2 214.268 0.704 20 30 BCEDLO C=CCNC(=O)[C@@H](C)N1CCn2cc(C)[nH+]c2C1 ZINC000371699498 134229223 /nfs/dbraw/zinc/22/92/23/134229223.db2.gz HLAYXDLEGFTOOZ-LLVKDONJSA-N 1 2 248.330 0.698 20 30 BCEDLO CC#CC[NH+]1CCN(c2nccnc2C)CC1 ZINC000374132399 134235901 /nfs/dbraw/zinc/23/59/01/134235901.db2.gz YKJJKJCMYIUKQL-UHFFFAOYSA-N 1 2 230.315 0.930 20 30 BCEDLO C#CCOCCC(=O)N1CCn2cc(C)[nH+]c2C1 ZINC000374683495 134237984 /nfs/dbraw/zinc/23/79/84/134237984.db2.gz RIABWSLWJZQQHP-UHFFFAOYSA-N 1 2 247.298 0.574 20 30 BCEDLO C=CCNC(=O)CN1CCC[C@H]1c1[nH]cc[nH+]1 ZINC000375004320 134238474 /nfs/dbraw/zinc/23/84/74/134238474.db2.gz MMGGSYNRQOUNTO-JTQLQIEISA-N 1 2 234.303 0.849 20 30 BCEDLO COC(=O)c1cn([C@H]2CC[N@H+](CCC#N)C2)nn1 ZINC000375201460 134238806 /nfs/dbraw/zinc/23/88/06/134238806.db2.gz MAWOQQMDQAJJGC-VIFPVBQESA-N 1 2 249.274 0.225 20 30 BCEDLO COC(=O)c1cn([C@H]2CC[N@@H+](CCC#N)C2)nn1 ZINC000375201460 134238807 /nfs/dbraw/zinc/23/88/07/134238807.db2.gz MAWOQQMDQAJJGC-VIFPVBQESA-N 1 2 249.274 0.225 20 30 BCEDLO CO/N=C/C(=O)N1CCC[C@@H]1c1[nH+]ccn1C ZINC000377632541 134244210 /nfs/dbraw/zinc/24/42/10/134244210.db2.gz SVCFVWYFAQWDQK-TVNQGELYSA-N 1 2 236.275 0.716 20 30 BCEDLO C#CCOCCC(=O)N1CCn2c[nH+]cc2C1 ZINC000378101506 134245438 /nfs/dbraw/zinc/24/54/38/134245438.db2.gz WGDBZTUUWDEKEW-UHFFFAOYSA-N 1 2 233.271 0.265 20 30 BCEDLO C#CCOCCC(=O)N[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000378316040 134245732 /nfs/dbraw/zinc/24/57/32/134245732.db2.gz PORNFPJHWXTBQB-SNVBAGLBSA-N 1 2 247.298 0.423 20 30 BCEDLO C#CCOCCC(=O)N[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000378316040 134245733 /nfs/dbraw/zinc/24/57/33/134245733.db2.gz PORNFPJHWXTBQB-SNVBAGLBSA-N 1 2 247.298 0.423 20 30 BCEDLO N#Cc1cc(F)ccc1C[NH2+]C1(C(N)=O)CC1 ZINC000181728341 134338799 /nfs/dbraw/zinc/33/87/99/134338799.db2.gz XPBAUXHCUGAGSJ-UHFFFAOYSA-N 1 2 233.246 0.805 20 30 BCEDLO Cn1cc(C[NH+]2CCC(C)(C#N)CC2)nn1 ZINC000227353086 134378848 /nfs/dbraw/zinc/37/88/48/134378848.db2.gz QNBXPRJBNDPRIV-UHFFFAOYSA-N 1 2 219.292 0.941 20 30 BCEDLO CC[C@H]1CO[C@H](C)C[N@@H+]1CC(=O)NCC#N ZINC000408108933 134394153 /nfs/dbraw/zinc/39/41/53/134394153.db2.gz VGTVWGCYMBFMAD-ZJUUUORDSA-N 1 2 225.292 0.125 20 30 BCEDLO CC[C@H]1CO[C@H](C)C[N@H+]1CC(=O)NCC#N ZINC000408108933 134394155 /nfs/dbraw/zinc/39/41/55/134394155.db2.gz VGTVWGCYMBFMAD-ZJUUUORDSA-N 1 2 225.292 0.125 20 30 BCEDLO COC(=O)[C@H]1C[C@@H](OC)C[N@H+]1CCCC#N ZINC000116283844 134601239 /nfs/dbraw/zinc/60/12/39/134601239.db2.gz KJTVOIQFIAVYBO-NXEZZACHSA-N 1 2 226.276 0.552 20 30 BCEDLO COC(=O)[C@H]1C[C@@H](OC)C[N@@H+]1CCCC#N ZINC000116283844 134601240 /nfs/dbraw/zinc/60/12/40/134601240.db2.gz KJTVOIQFIAVYBO-NXEZZACHSA-N 1 2 226.276 0.552 20 30 BCEDLO C=C[C@@H](C)NC(=O)NCC[NH+]1CCOCC1 ZINC000130716991 134622741 /nfs/dbraw/zinc/62/27/41/134622741.db2.gz GKTYMZVAHZTBCP-SNVBAGLBSA-N 1 2 227.308 0.192 20 30 BCEDLO CCc1noc([C@H](C)O[NH+]=C(N)CCO)n1 ZINC000121358517 134643195 /nfs/dbraw/zinc/64/31/95/134643195.db2.gz HCEQFBZAHRMTPT-LURJTMIESA-N 1 2 228.252 0.364 20 30 BCEDLO C=CCN1CC[C@H]([N@H+]2C[C@@H](C)OC[C@@H]2C)C1=O ZINC000337136362 135001983 /nfs/dbraw/zinc/00/19/83/135001983.db2.gz OINBQIJVIKEKSV-TUAOUCFPSA-N 1 2 238.331 0.883 20 30 BCEDLO C=CCN1CC[C@H]([N@@H+]2C[C@@H](C)OC[C@@H]2C)C1=O ZINC000337136362 135001985 /nfs/dbraw/zinc/00/19/85/135001985.db2.gz OINBQIJVIKEKSV-TUAOUCFPSA-N 1 2 238.331 0.883 20 30 BCEDLO C=CCN1CC[C@H]([N@H+]2CCO[C@H](C)[C@H]2C)C1=O ZINC000337160463 135003737 /nfs/dbraw/zinc/00/37/37/135003737.db2.gz SYTAWHCFWOSYEK-UTUOFQBUSA-N 1 2 238.331 0.883 20 30 BCEDLO C=CCN1CC[C@H]([N@@H+]2CCO[C@H](C)[C@H]2C)C1=O ZINC000337160463 135003739 /nfs/dbraw/zinc/00/37/39/135003739.db2.gz SYTAWHCFWOSYEK-UTUOFQBUSA-N 1 2 238.331 0.883 20 30 BCEDLO C=CCN1CC[C@H]([N@H+]2CCO[C@@H](C)[C@H]2C)C1=O ZINC000337160464 135003796 /nfs/dbraw/zinc/00/37/96/135003796.db2.gz SYTAWHCFWOSYEK-WOPDTQHZSA-N 1 2 238.331 0.883 20 30 BCEDLO C=CCN1CC[C@H]([N@@H+]2CCO[C@@H](C)[C@H]2C)C1=O ZINC000337160464 135003797 /nfs/dbraw/zinc/00/37/97/135003797.db2.gz SYTAWHCFWOSYEK-WOPDTQHZSA-N 1 2 238.331 0.883 20 30 BCEDLO C[C@H](C#N)C[N@H+](C)CCN1CCO[C@H](C)C1 ZINC000337338181 135013025 /nfs/dbraw/zinc/01/30/25/135013025.db2.gz PSGRPJRXXPOCGJ-VXGBXAGGSA-N 1 2 225.336 0.799 20 30 BCEDLO C[C@H](C#N)C[N@@H+](C)CCN1CCO[C@H](C)C1 ZINC000337338181 135013027 /nfs/dbraw/zinc/01/30/27/135013027.db2.gz PSGRPJRXXPOCGJ-VXGBXAGGSA-N 1 2 225.336 0.799 20 30 BCEDLO CC#CC[N@@H+](C)[C@@H](C)CS(=O)(=O)CC ZINC000119982566 135015444 /nfs/dbraw/zinc/01/54/44/135015444.db2.gz OPGPPPVNYHAQRE-JTQLQIEISA-N 1 2 217.334 0.765 20 30 BCEDLO CC#CC[N@H+](C)[C@@H](C)CS(=O)(=O)CC ZINC000119982566 135015446 /nfs/dbraw/zinc/01/54/46/135015446.db2.gz OPGPPPVNYHAQRE-JTQLQIEISA-N 1 2 217.334 0.765 20 30 BCEDLO CC[N@H+](CC1(C#N)CCC1)[C@@H]1CCNC1=O ZINC000331771411 135030129 /nfs/dbraw/zinc/03/01/29/135030129.db2.gz LSKGWVCXEHFHPR-SNVBAGLBSA-N 1 2 221.304 0.891 20 30 BCEDLO CC[N@@H+](CC1(C#N)CCC1)[C@@H]1CCNC1=O ZINC000331771411 135030131 /nfs/dbraw/zinc/03/01/31/135030131.db2.gz LSKGWVCXEHFHPR-SNVBAGLBSA-N 1 2 221.304 0.891 20 30 BCEDLO CC[N@H+](C[C@H](C)C#N)[C@H](C)C(=O)NC(=O)NC ZINC000249931044 135047010 /nfs/dbraw/zinc/04/70/10/135047010.db2.gz DQZJWXAPFBOVSO-RKDXNWHRSA-N 1 2 240.307 0.312 20 30 BCEDLO CC[N@@H+](C[C@H](C)C#N)[C@H](C)C(=O)NC(=O)NC ZINC000249931044 135047012 /nfs/dbraw/zinc/04/70/12/135047012.db2.gz DQZJWXAPFBOVSO-RKDXNWHRSA-N 1 2 240.307 0.312 20 30 BCEDLO CC[N@H+](C[C@H](C)C#N)[C@H](C)C(=O)N(C)C ZINC000249970594 135047026 /nfs/dbraw/zinc/04/70/26/135047026.db2.gz OQNIZDLDNSUYFX-NXEZZACHSA-N 1 2 211.309 0.945 20 30 BCEDLO CC[N@@H+](C[C@H](C)C#N)[C@H](C)C(=O)N(C)C ZINC000249970594 135047028 /nfs/dbraw/zinc/04/70/28/135047028.db2.gz OQNIZDLDNSUYFX-NXEZZACHSA-N 1 2 211.309 0.945 20 30 BCEDLO CCN1CC[N@H+](CCOCCC#N)[C@@H](C)C1=O ZINC000339100726 135059123 /nfs/dbraw/zinc/05/91/23/135059123.db2.gz SYJBZRMQJQUQAB-NSHDSACASA-N 1 2 239.319 0.469 20 30 BCEDLO CCN1CC[N@@H+](CCOCCC#N)[C@@H](C)C1=O ZINC000339100726 135059124 /nfs/dbraw/zinc/05/91/24/135059124.db2.gz SYJBZRMQJQUQAB-NSHDSACASA-N 1 2 239.319 0.469 20 30 BCEDLO C=CCOCC[N@H+]1CCN(CC)C(=O)[C@H]1C ZINC000339100699 135059548 /nfs/dbraw/zinc/05/95/48/135059548.db2.gz SLHPSVNYMJMYEQ-LLVKDONJSA-N 1 2 226.320 0.742 20 30 BCEDLO C=CCOCC[N@@H+]1CCN(CC)C(=O)[C@H]1C ZINC000339100699 135059550 /nfs/dbraw/zinc/05/95/50/135059550.db2.gz SLHPSVNYMJMYEQ-LLVKDONJSA-N 1 2 226.320 0.742 20 30 BCEDLO N#C[C@H]1CC[C@@H]([N@@H+]2CCc3nn[nH]c3C2)C1 ZINC000339119998 135059826 /nfs/dbraw/zinc/05/98/26/135059826.db2.gz VXBWTIDQZMVUDW-DTWKUNHWSA-N 1 2 217.276 0.855 20 30 BCEDLO N#C[C@H]1CC[C@@H]([N@H+]2CCc3nn[nH]c3C2)C1 ZINC000339119998 135059829 /nfs/dbraw/zinc/05/98/29/135059829.db2.gz VXBWTIDQZMVUDW-DTWKUNHWSA-N 1 2 217.276 0.855 20 30 BCEDLO N#CCCOCC[N@@H+]1CCc2nn[nH]c2C1 ZINC000339119867 135060312 /nfs/dbraw/zinc/06/03/12/135060312.db2.gz SZRIMXDWMFLJJT-UHFFFAOYSA-N 1 2 221.264 0.093 20 30 BCEDLO N#CCCOCC[N@H+]1CCc2nn[nH]c2C1 ZINC000339119867 135060313 /nfs/dbraw/zinc/06/03/13/135060313.db2.gz SZRIMXDWMFLJJT-UHFFFAOYSA-N 1 2 221.264 0.093 20 30 BCEDLO CC1(C)C[C@@]1(C#N)NC(=O)Cn1cc[nH+]c1 ZINC000292437076 135176080 /nfs/dbraw/zinc/17/60/80/135176080.db2.gz JMBRMSBASMZPQE-NSHDSACASA-N 1 2 218.260 0.692 20 30 BCEDLO CC#CC[N@@H+](C)CC(=O)N(CC)C[C@@H](C)C#N ZINC000293039123 135179166 /nfs/dbraw/zinc/17/91/66/135179166.db2.gz GVTYSFVGYBAMAB-LBPRGKRZSA-N 1 2 235.331 0.950 20 30 BCEDLO CC#CC[N@H+](C)CC(=O)N(CC)C[C@@H](C)C#N ZINC000293039123 135179168 /nfs/dbraw/zinc/17/91/68/135179168.db2.gz GVTYSFVGYBAMAB-LBPRGKRZSA-N 1 2 235.331 0.950 20 30 BCEDLO C[C@@H](O)CNc1cc(NCCCC#N)[nH+]cn1 ZINC000299038001 135201330 /nfs/dbraw/zinc/20/13/30/135201330.db2.gz UCPGYNVTLNWKRS-SECBINFHSA-N 1 2 235.291 0.985 20 30 BCEDLO C[C@@H](O)CNc1cc(NCCCC#N)nc[nH+]1 ZINC000299038001 135201332 /nfs/dbraw/zinc/20/13/32/135201332.db2.gz UCPGYNVTLNWKRS-SECBINFHSA-N 1 2 235.291 0.985 20 30 BCEDLO C[C@@H](C#N)C[N@H+](C)[C@@H](C)C(=O)N(C)CCC#N ZINC000299171525 135201980 /nfs/dbraw/zinc/20/19/80/135201980.db2.gz SDIBFAKVAKTNJG-QWRGUYRKSA-N 1 2 236.319 0.838 20 30 BCEDLO C[C@@H](C#N)C[N@@H+](C)[C@@H](C)C(=O)N(C)CCC#N ZINC000299171525 135201981 /nfs/dbraw/zinc/20/19/81/135201981.db2.gz SDIBFAKVAKTNJG-QWRGUYRKSA-N 1 2 236.319 0.838 20 30 BCEDLO C[C@@H](C#N)C[N@H+](C)[C@H](C)C(=O)N(C)CCC#N ZINC000299171528 135202040 /nfs/dbraw/zinc/20/20/40/135202040.db2.gz SDIBFAKVAKTNJG-WDEREUQCSA-N 1 2 236.319 0.838 20 30 BCEDLO C[C@@H](C#N)C[N@@H+](C)[C@H](C)C(=O)N(C)CCC#N ZINC000299171528 135202042 /nfs/dbraw/zinc/20/20/42/135202042.db2.gz SDIBFAKVAKTNJG-WDEREUQCSA-N 1 2 236.319 0.838 20 30 BCEDLO CC[N@H+](CCC#N)[C@H](C)C(=O)NC1CC1 ZINC000042454409 135220427 /nfs/dbraw/zinc/22/04/27/135220427.db2.gz MKVHXYXUDULBPP-SECBINFHSA-N 1 2 209.293 0.889 20 30 BCEDLO CC[N@@H+](CCC#N)[C@H](C)C(=O)NC1CC1 ZINC000042454409 135220428 /nfs/dbraw/zinc/22/04/28/135220428.db2.gz MKVHXYXUDULBPP-SECBINFHSA-N 1 2 209.293 0.889 20 30 BCEDLO CC[C@H](C(=O)OC)[NH+]1CCN(CCC#N)CC1 ZINC000340755488 135228858 /nfs/dbraw/zinc/22/88/58/135228858.db2.gz IOLSXRDCGUQKTA-LLVKDONJSA-N 1 2 239.319 0.469 20 30 BCEDLO CC#CCN(C)C(=O)C(C)(C)[NH+]1CCOCC1 ZINC000341001879 135232302 /nfs/dbraw/zinc/23/23/02/135232302.db2.gz CDTFAHVBJHMGJK-UHFFFAOYSA-N 1 2 238.331 0.579 20 30 BCEDLO C=CCCN(C)C(=O)NCC[NH+]1CCOCC1 ZINC000341451918 135238328 /nfs/dbraw/zinc/23/83/28/135238328.db2.gz BUORCHSVUAXWKL-UHFFFAOYSA-N 1 2 241.335 0.536 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@H+]1C[C@H]2CC[C@@H](C1)O2 ZINC000342072725 135247889 /nfs/dbraw/zinc/24/78/89/135247889.db2.gz HPRMHBAAKLSFLO-GARJFASQSA-N 1 2 224.304 0.540 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@@H+]1C[C@H]2CC[C@@H](C1)O2 ZINC000342072725 135247891 /nfs/dbraw/zinc/24/78/91/135247891.db2.gz HPRMHBAAKLSFLO-GARJFASQSA-N 1 2 224.304 0.540 20 30 BCEDLO C=CC[C@@H](C)NC(=O)[C@H](C)[NH+]1CCOCC1 ZINC000342356515 135262178 /nfs/dbraw/zinc/26/21/78/135262178.db2.gz CBOLEEJRYDKBPF-MNOVXSKESA-N 1 2 226.320 0.788 20 30 BCEDLO CNC(=O)CC[N@H+](CC#N)C1CCCC1 ZINC000078003568 135392781 /nfs/dbraw/zinc/39/27/81/135392781.db2.gz MMSAOKIKFKYAHF-UHFFFAOYSA-N 1 2 209.293 0.891 20 30 BCEDLO CNC(=O)CC[N@@H+](CC#N)C1CCCC1 ZINC000078003568 135392783 /nfs/dbraw/zinc/39/27/83/135392783.db2.gz MMSAOKIKFKYAHF-UHFFFAOYSA-N 1 2 209.293 0.891 20 30 BCEDLO Cn1ncc2c1nc[nH+]c2SC[C@H](O)CC#N ZINC000330723607 135486324 /nfs/dbraw/zinc/48/63/24/135486324.db2.gz IIQQYVWGAWCWHO-SSDOTTSWSA-N 1 2 249.299 0.730 20 30 BCEDLO C=CCNC(=O)[C@H](C)[NH2+][C@@H](C)c1nc(C)no1 ZINC000348075677 136033896 /nfs/dbraw/zinc/03/38/96/136033896.db2.gz IIKAGHCWXABABD-YUMQZZPRSA-N 1 2 238.291 0.719 20 30 BCEDLO CC#CCNC(=O)N1CC[C@H](c2[nH+]ccn2C)C1 ZINC000335352504 136069666 /nfs/dbraw/zinc/06/96/66/136069666.db2.gz ZSOXURPQJSQINQ-NSHDSACASA-N 1 2 246.314 0.942 20 30 BCEDLO C#C[C@H](C)[N@H+](C)Cc1cc(=O)n2[nH]ccc2n1 ZINC000491507146 398044328 /nfs/dbraw/zinc/04/43/28/398044328.db2.gz UDRCRCMXQAPWFW-VIFPVBQESA-N 1 2 230.271 0.476 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)Cc1cc(=O)n2[nH]ccc2n1 ZINC000491507146 398044332 /nfs/dbraw/zinc/04/43/32/398044332.db2.gz UDRCRCMXQAPWFW-VIFPVBQESA-N 1 2 230.271 0.476 20 30 BCEDLO C#CC[N@@H+](Cc1nnnn1C)C1CCCCC1 ZINC000490603466 398025728 /nfs/dbraw/zinc/02/57/28/398025728.db2.gz CQZMDBFTCDHMJG-UHFFFAOYSA-N 1 2 233.319 0.978 20 30 BCEDLO C#CC[N@H+](Cc1nnnn1C)C1CCCCC1 ZINC000490603466 398025731 /nfs/dbraw/zinc/02/57/31/398025731.db2.gz CQZMDBFTCDHMJG-UHFFFAOYSA-N 1 2 233.319 0.978 20 30 BCEDLO C#CCNC(=O)Cc1cn2cccc(C)c2[nH+]1 ZINC000490603603 398025822 /nfs/dbraw/zinc/02/58/22/398025822.db2.gz DXTNONZVCVHGHR-UHFFFAOYSA-N 1 2 227.267 0.935 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1C[C@@H]1CC[C@@H](C)O1 ZINC000491265541 398034496 /nfs/dbraw/zinc/03/44/96/398034496.db2.gz LKKZAPZTCQGIBR-UTUOFQBUSA-N 1 2 209.289 0.888 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1C[C@@H]1CC[C@@H](C)O1 ZINC000491265541 398034500 /nfs/dbraw/zinc/03/45/00/398034500.db2.gz LKKZAPZTCQGIBR-UTUOFQBUSA-N 1 2 209.289 0.888 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1C[C@@H](O)CCOCC ZINC000491768521 398067660 /nfs/dbraw/zinc/06/76/60/398067660.db2.gz LJCXDSJTEBNYGZ-NEPJUHHUSA-N 1 2 227.304 0.108 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1C[C@@H](O)CCOCC ZINC000491768521 398067663 /nfs/dbraw/zinc/06/76/63/398067663.db2.gz LJCXDSJTEBNYGZ-NEPJUHHUSA-N 1 2 227.304 0.108 20 30 BCEDLO C=CC[N@@H+](CCC#N)CCC(=O)NC(=O)NC ZINC000292091994 398101124 /nfs/dbraw/zinc/10/11/24/398101124.db2.gz FQSWNAUCZJLROC-UHFFFAOYSA-N 1 2 238.291 0.234 20 30 BCEDLO C=CC[N@H+](CCC#N)CCC(=O)NC(=O)NC ZINC000292091994 398101126 /nfs/dbraw/zinc/10/11/26/398101126.db2.gz FQSWNAUCZJLROC-UHFFFAOYSA-N 1 2 238.291 0.234 20 30 BCEDLO CC(C)[C@H](C#N)N1CC[NH+]([C@H](C)C(N)=O)CC1 ZINC000609485104 398112091 /nfs/dbraw/zinc/11/20/91/398112091.db2.gz JFHQUQNDHZUWOR-MNOVXSKESA-N 1 2 238.335 0.026 20 30 BCEDLO COCCCOCC[N@H+](C)CCC#N ZINC000091102203 398126329 /nfs/dbraw/zinc/12/63/29/398126329.db2.gz WCMWBDBACQTUQK-UHFFFAOYSA-N 1 2 200.282 0.885 20 30 BCEDLO COCCCOCC[N@@H+](C)CCC#N ZINC000091102203 398126335 /nfs/dbraw/zinc/12/63/35/398126335.db2.gz WCMWBDBACQTUQK-UHFFFAOYSA-N 1 2 200.282 0.885 20 30 BCEDLO C=CCNC(=O)C[N@H+]1C[C@H](C)OCC12CCC2 ZINC000649825894 398128125 /nfs/dbraw/zinc/12/81/25/398128125.db2.gz JCDZDVYFGGZXKZ-NSHDSACASA-N 1 2 238.331 0.932 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1C[C@H](C)OCC12CCC2 ZINC000649825894 398128127 /nfs/dbraw/zinc/12/81/27/398128127.db2.gz JCDZDVYFGGZXKZ-NSHDSACASA-N 1 2 238.331 0.932 20 30 BCEDLO C=CC[N@H+](Cc1cn(C)nn1)[C@H](C)COC ZINC000661241408 410404109 /nfs/dbraw/zinc/40/41/09/410404109.db2.gz XLOOTKVJKCUFFS-SNVBAGLBSA-N 1 2 224.308 0.838 20 30 BCEDLO C=CC[N@@H+](Cc1cn(C)nn1)[C@H](C)COC ZINC000661241408 410404113 /nfs/dbraw/zinc/40/41/13/410404113.db2.gz XLOOTKVJKCUFFS-SNVBAGLBSA-N 1 2 224.308 0.838 20 30 BCEDLO C#CC[N@@H+](CC)CC(=O)Nc1nncs1 ZINC000266908270 166167946 /nfs/dbraw/zinc/16/79/46/166167946.db2.gz IKXLUFCAIMEXMN-UHFFFAOYSA-N 1 2 224.289 0.432 20 30 BCEDLO C#CC[N@H+](CC)CC(=O)Nc1nncs1 ZINC000266908270 166167950 /nfs/dbraw/zinc/16/79/50/166167950.db2.gz IKXLUFCAIMEXMN-UHFFFAOYSA-N 1 2 224.289 0.432 20 30 BCEDLO C#C[C@@H](C)NC(=O)N[C@H](C)Cn1cc[nH+]c1 ZINC000274866769 166209523 /nfs/dbraw/zinc/20/95/23/166209523.db2.gz YMWYEEHZFULATO-NXEZZACHSA-N 1 2 220.276 0.593 20 30 BCEDLO C=CCCN(C)c1nc2c(cnn2C)c(N)[nH+]1 ZINC000277815662 166261956 /nfs/dbraw/zinc/26/19/56/166261956.db2.gz IIFSFBRQDNQUJX-UHFFFAOYSA-N 1 2 232.291 0.958 20 30 BCEDLO C=CCC[C@H](O)C[NH2+][C@@H](C(=O)OC)C1CC1 ZINC000276416446 166303182 /nfs/dbraw/zinc/30/31/82/166303182.db2.gz HXNHAUGVCJHTAR-WDEREUQCSA-N 1 2 227.304 0.855 20 30 BCEDLO C=CC[NH+](CC=C)CCS(C)(=O)=O ZINC000051766433 166334168 /nfs/dbraw/zinc/33/41/68/166334168.db2.gz URMBNZJADCWHLE-UHFFFAOYSA-N 1 2 203.307 0.705 20 30 BCEDLO C=CC[N@@H+](CCCO)[C@@H]1CCS(=O)(=O)C1 ZINC000067400060 166340868 /nfs/dbraw/zinc/34/08/68/166340868.db2.gz JAHWYVYLGCHXDV-SNVBAGLBSA-N 1 2 233.333 0.044 20 30 BCEDLO C=CC[N@H+](CCCO)[C@@H]1CCS(=O)(=O)C1 ZINC000067400060 166340870 /nfs/dbraw/zinc/34/08/70/166340870.db2.gz JAHWYVYLGCHXDV-SNVBAGLBSA-N 1 2 233.333 0.044 20 30 BCEDLO C=CC[NH+]1CCN(c2nc(N)ns2)CC1 ZINC000268310716 166356629 /nfs/dbraw/zinc/35/66/29/166356629.db2.gz PWWGHGYEIXSNLR-UHFFFAOYSA-N 1 2 225.321 0.428 20 30 BCEDLO C=CCNC(=O)C[N@H+](CC)C[C@H](C)C#N ZINC000042323935 166365601 /nfs/dbraw/zinc/36/56/01/166365601.db2.gz OGZRNZRJZZCXGL-SNVBAGLBSA-N 1 2 209.293 0.770 20 30 BCEDLO C=CCNC(=O)C[N@@H+](CC)C[C@H](C)C#N ZINC000042323935 166365604 /nfs/dbraw/zinc/36/56/04/166365604.db2.gz OGZRNZRJZZCXGL-SNVBAGLBSA-N 1 2 209.293 0.770 20 30 BCEDLO C=CCSCCNc1nc[nH+]c(N)c1OC ZINC000577528212 410718189 /nfs/dbraw/zinc/71/81/89/410718189.db2.gz GFQCNDOCWYROFP-UHFFFAOYSA-N 1 2 240.332 1.399 20 30 BCEDLO C=CCSCCNc1[nH+]cnc(N)c1OC ZINC000577528212 410718197 /nfs/dbraw/zinc/71/81/97/410718197.db2.gz GFQCNDOCWYROFP-UHFFFAOYSA-N 1 2 240.332 1.399 20 30 BCEDLO CC#CC[N@@H+](CCOC)C[C@H](O)C(F)(F)F ZINC000653787532 411173856 /nfs/dbraw/zinc/17/38/56/411173856.db2.gz APXUQGHXFNTLQZ-VIFPVBQESA-N 1 2 239.237 0.881 20 30 BCEDLO CC#CC[N@H+](CCOC)C[C@H](O)C(F)(F)F ZINC000653787532 411173859 /nfs/dbraw/zinc/17/38/59/411173859.db2.gz APXUQGHXFNTLQZ-VIFPVBQESA-N 1 2 239.237 0.881 20 30 BCEDLO C=CCNC(=O)NCCCn1cc[nH+]c1 ZINC000048727518 411213497 /nfs/dbraw/zinc/21/34/97/411213497.db2.gz ACHAJZWLWHWGNK-UHFFFAOYSA-N 1 2 208.265 0.758 20 30 BCEDLO CC(C)(C#N)CNC(=O)NCCn1cc[nH+]c1 ZINC000611613825 411224559 /nfs/dbraw/zinc/22/45/59/411224559.db2.gz WNUDBCYINNSZIO-UHFFFAOYSA-N 1 2 235.291 0.732 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1nc(CC)cc(=O)[nH]1 ZINC000662168281 411370192 /nfs/dbraw/zinc/37/01/92/411370192.db2.gz ABOFPRCXJAHQTQ-SECBINFHSA-N 1 2 223.276 0.381 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1nnc2n1CCCCC2 ZINC000662168675 411372061 /nfs/dbraw/zinc/37/20/61/411372061.db2.gz QEHATJANDRWDPC-SNVBAGLBSA-N 1 2 236.319 0.641 20 30 BCEDLO C=CCNC(=O)C[NH2+][C@H]1CCCn2ccnc21 ZINC000655747965 411448215 /nfs/dbraw/zinc/44/82/15/411448215.db2.gz MTGQXCWKWOUMMJ-JTQLQIEISA-N 1 2 234.303 0.610 20 30 BCEDLO C=CCCn1cc(C[NH2+]Cc2cnn(C)c2)nn1 ZINC000657324649 411465053 /nfs/dbraw/zinc/46/50/53/411465053.db2.gz FVUALYSDOMOGIT-UHFFFAOYSA-N 1 2 246.318 0.878 20 30 BCEDLO C=CCCS(=O)(=O)N[C@@H](C)c1[nH+]ccn1C ZINC000660098503 411537037 /nfs/dbraw/zinc/53/70/37/411537037.db2.gz APOAOBATMVHUSQ-VIFPVBQESA-N 1 2 243.332 0.977 20 30 BCEDLO C=CCCS(=O)(=O)N[C@H](C)c1[nH+]ccn1C ZINC000660098502 411537167 /nfs/dbraw/zinc/53/71/67/411537167.db2.gz APOAOBATMVHUSQ-SECBINFHSA-N 1 2 243.332 0.977 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CC2(CCC2)OC[C@@H]1C ZINC000661471903 411785627 /nfs/dbraw/zinc/78/56/27/411785627.db2.gz LECGYJFRUDBQJZ-NSHDSACASA-N 1 2 238.331 0.932 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CC2(CCC2)OC[C@@H]1C ZINC000661471903 411785632 /nfs/dbraw/zinc/78/56/32/411785632.db2.gz LECGYJFRUDBQJZ-NSHDSACASA-N 1 2 238.331 0.932 20 30 BCEDLO CCn1c[nH+]cc1CNc1n[nH]c(C)c1C#N ZINC000419745817 411816205 /nfs/dbraw/zinc/81/62/05/411816205.db2.gz PUNQKOFRDZBWAI-UHFFFAOYSA-N 1 2 230.275 1.418 20 30 BCEDLO C=CC[N@H+](Cc1nc(N)nc(N)n1)C(C)(C)C ZINC000661754917 411867143 /nfs/dbraw/zinc/86/71/43/411867143.db2.gz HBWSSVWZCHSMFO-UHFFFAOYSA-N 1 2 236.323 0.823 20 30 BCEDLO C=CC[N@@H+](Cc1nc(N)nc(N)n1)C(C)(C)C ZINC000661754917 411867146 /nfs/dbraw/zinc/86/71/46/411867146.db2.gz HBWSSVWZCHSMFO-UHFFFAOYSA-N 1 2 236.323 0.823 20 30 BCEDLO C=CCOCCCNc1nc(C)[nH+]c(N)n1 ZINC000631370792 411852397 /nfs/dbraw/zinc/85/23/97/411852397.db2.gz WKPHYQZXDWMHTF-UHFFFAOYSA-N 1 2 223.280 0.189 20 30 BCEDLO C=CCOCCCNc1nc(N)nc(C)[nH+]1 ZINC000631370792 411852401 /nfs/dbraw/zinc/85/24/01/411852401.db2.gz WKPHYQZXDWMHTF-UHFFFAOYSA-N 1 2 223.280 0.189 20 30 BCEDLO Cc1cc(NCCc2nc(N)no2)c(C#N)c[nH+]1 ZINC000425231624 411941871 /nfs/dbraw/zinc/94/18/71/411941871.db2.gz NJGNYYVAFHWHKS-UHFFFAOYSA-N 1 2 244.258 0.303 20 30 BCEDLO C[N@H+](CCCc1[nH]nc(N)c1C#N)CC(F)F ZINC000611172678 411870777 /nfs/dbraw/zinc/87/07/77/411870777.db2.gz NSUKYEOGARVKAV-UHFFFAOYSA-N 1 2 243.261 0.993 20 30 BCEDLO C[N@@H+](CCCc1[nH]nc(N)c1C#N)CC(F)F ZINC000611172678 411870781 /nfs/dbraw/zinc/87/07/81/411870781.db2.gz NSUKYEOGARVKAV-UHFFFAOYSA-N 1 2 243.261 0.993 20 30 BCEDLO CC[C@@](C)(C#N)C(=O)NCc1c[nH+]c(C)nc1N ZINC000592799010 411884658 /nfs/dbraw/zinc/88/46/58/411884658.db2.gz IOPJCLTXTDCEEQ-LBPRGKRZSA-N 1 2 247.302 0.923 20 30 BCEDLO C=C[C@H](CO)NC(=O)N[C@H](C)c1[nH+]ccn1C ZINC000662090046 411986080 /nfs/dbraw/zinc/98/60/80/411986080.db2.gz BXPCNZVCWZPGSK-RKDXNWHRSA-N 1 2 238.291 0.327 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1nnc(C2CCC2)n1C ZINC000662168555 412015758 /nfs/dbraw/zinc/01/57/58/412015758.db2.gz KQSNRZWGZYFPSZ-SNVBAGLBSA-N 1 2 236.319 0.719 20 30 BCEDLO C=CC[C@H](CO)CNc1nc[nH+]c(N)c1OC ZINC000583451283 412138329 /nfs/dbraw/zinc/13/83/29/412138329.db2.gz PYYMXFINNZBYQC-QMMMGPOBSA-N 1 2 238.291 0.664 20 30 BCEDLO C=CC[C@H](CO)CNc1[nH+]cnc(N)c1OC ZINC000583451283 412138332 /nfs/dbraw/zinc/13/83/32/412138332.db2.gz PYYMXFINNZBYQC-QMMMGPOBSA-N 1 2 238.291 0.664 20 30 BCEDLO C=C(C)[C@@H]1OCC[C@@H]1CNc1nc(C)[nH+]c(N)n1 ZINC000631263149 412087965 /nfs/dbraw/zinc/08/79/65/412087965.db2.gz XSFVEVQKINAJJO-ZJUUUORDSA-N 1 2 249.318 0.577 20 30 BCEDLO C=C(C)[C@@H]1OCC[C@@H]1CNc1nc(N)nc(C)[nH+]1 ZINC000631263149 412087968 /nfs/dbraw/zinc/08/79/68/412087968.db2.gz XSFVEVQKINAJJO-ZJUUUORDSA-N 1 2 249.318 0.577 20 30 BCEDLO C=C(CC)CNc1nc[nH+]c(N)c1OC ZINC000563423712 412091407 /nfs/dbraw/zinc/09/14/07/412091407.db2.gz IJYWNEWBXDEHTM-UHFFFAOYSA-N 1 2 208.265 1.446 20 30 BCEDLO C=C(CC)CNc1[nH+]cnc(N)c1OC ZINC000563423712 412091410 /nfs/dbraw/zinc/09/14/10/412091410.db2.gz IJYWNEWBXDEHTM-UHFFFAOYSA-N 1 2 208.265 1.446 20 30 BCEDLO C=CCn1cc(CNc2cc(CC)[nH+]cn2)nn1 ZINC000644878613 412142654 /nfs/dbraw/zinc/14/26/54/412142654.db2.gz YEDKKDYSIAHZJA-UHFFFAOYSA-N 1 2 244.302 1.429 20 30 BCEDLO C[C@H]1C[N@H+](CCNc2ccc(C#N)nn2)CCO1 ZINC000611240270 412266769 /nfs/dbraw/zinc/26/67/69/412266769.db2.gz AXYMZFKEPLDDTE-JTQLQIEISA-N 1 2 247.302 0.481 20 30 BCEDLO C[C@H]1C[N@@H+](CCNc2ccc(C#N)nn2)CCO1 ZINC000611240270 412266771 /nfs/dbraw/zinc/26/67/71/412266771.db2.gz AXYMZFKEPLDDTE-JTQLQIEISA-N 1 2 247.302 0.481 20 30 BCEDLO C[C@H](Nc1cc(C#N)cnn1)c1[nH+]ccn1C ZINC000596542741 412240447 /nfs/dbraw/zinc/24/04/47/412240447.db2.gz POFGMQUFIODCHB-QMMMGPOBSA-N 1 2 228.259 1.255 20 30 BCEDLO Cc1cc(NC(=O)C[NH2+][C@@H](C)CC#N)no1 ZINC000602861579 412354129 /nfs/dbraw/zinc/35/41/29/412354129.db2.gz GDMBEGPLFGJDNH-ZETCQYMHSA-N 1 2 222.248 0.813 20 30 BCEDLO COCCCNC(=O)[C@H](C)[N@H+](C)C[C@@H](C)C#N ZINC000042324303 174243530 /nfs/dbraw/zinc/24/35/30/174243530.db2.gz AABLNGAOLBGCIS-QWRGUYRKSA-N 1 2 241.335 0.619 20 30 BCEDLO COCCCNC(=O)[C@H](C)[N@@H+](C)C[C@@H](C)C#N ZINC000042324303 174243532 /nfs/dbraw/zinc/24/35/32/174243532.db2.gz AABLNGAOLBGCIS-QWRGUYRKSA-N 1 2 241.335 0.619 20 30 BCEDLO COCC[N@H+](C)[C@H](C(N)=O)c1ccc(C#N)cc1 ZINC000360293705 174282154 /nfs/dbraw/zinc/28/21/54/174282154.db2.gz UKGBCZUUHQYJEM-LBPRGKRZSA-N 1 2 247.298 0.663 20 30 BCEDLO COCC[N@@H+](C)[C@H](C(N)=O)c1ccc(C#N)cc1 ZINC000360293705 174282157 /nfs/dbraw/zinc/28/21/57/174282157.db2.gz UKGBCZUUHQYJEM-LBPRGKRZSA-N 1 2 247.298 0.663 20 30 BCEDLO C[C@H]1CC[S@](=O)CC[N@@H+]1CCOCCC#N ZINC000339127849 177208275 /nfs/dbraw/zinc/20/82/75/177208275.db2.gz ZPGVEMJFSOIBDM-ZBEGNZNMSA-N 1 2 244.360 0.760 20 30 BCEDLO C[C@H]1CC[S@](=O)CC[N@H+]1CCOCCC#N ZINC000339127849 177208276 /nfs/dbraw/zinc/20/82/76/177208276.db2.gz ZPGVEMJFSOIBDM-ZBEGNZNMSA-N 1 2 244.360 0.760 20 30 BCEDLO N#C[C@@H]1COCCN1C(=O)/C=C/c1[nH]cc[nH+]1 ZINC000493298249 226179550 /nfs/dbraw/zinc/17/95/50/226179550.db2.gz FOJQAGKVUJSKDB-GPYPMJJRSA-N 1 2 232.243 0.174 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)N1CCCC[C@@H]1C ZINC000298400309 487675625 /nfs/dbraw/zinc/67/56/25/487675625.db2.gz FABYZLIIGFYQSZ-NSHDSACASA-N 1 2 208.305 0.952 20 30 BCEDLO C#CC[N@H+](C)CC(=O)N1CCCC[C@@H]1C ZINC000298400309 487675632 /nfs/dbraw/zinc/67/56/32/487675632.db2.gz FABYZLIIGFYQSZ-NSHDSACASA-N 1 2 208.305 0.952 20 30 BCEDLO Cc1cc(NCCn2cncn2)c(C#N)c[nH+]1 ZINC000399474889 262784578 /nfs/dbraw/zinc/78/45/78/262784578.db2.gz VJPVUOAFNRNVQL-UHFFFAOYSA-N 1 2 228.259 0.387 20 30 BCEDLO Cc1cc(NCCOCCO)c(C#N)c[nH+]1 ZINC000398953116 267300229 /nfs/dbraw/zinc/30/02/29/267300229.db2.gz FRZQKZBYHRCCCK-UHFFFAOYSA-N 1 2 221.260 0.104 20 30 BCEDLO C#CC[C@@H]([NH2+]C[C@H](C)COC)C(=O)OC ZINC000839168206 585095629 /nfs/dbraw/zinc/09/56/29/585095629.db2.gz IWIGEDFOSDCAGD-VHSXEESVSA-N 1 2 213.277 0.423 20 30 BCEDLO C=C(C)C[NH+]1CCN(CC[S@](C)=O)CC1 ZINC000746476902 585168372 /nfs/dbraw/zinc/16/83/72/585168372.db2.gz XHYKDFKLWLLQNZ-HNNXBMFYSA-N 1 2 230.377 0.559 20 30 BCEDLO C=C[C@](C)(O)C(=O)N(C)Cc1[nH]cc[nH+]1 ZINC000668449072 487771081 /nfs/dbraw/zinc/77/10/81/487771081.db2.gz ZZEFDVCMGJRYJU-JTQLQIEISA-N 1 2 209.249 0.305 20 30 BCEDLO COCC#CC[N@@H+]1CCO[C@@H](C2CC2)C1 ZINC000681594353 487819391 /nfs/dbraw/zinc/81/93/91/487819391.db2.gz HQYCSABWHUHNHR-GFCCVEGCSA-N 1 2 209.289 0.747 20 30 BCEDLO COCC#CC[N@H+]1CCO[C@@H](C2CC2)C1 ZINC000681594353 487819396 /nfs/dbraw/zinc/81/93/96/487819396.db2.gz HQYCSABWHUHNHR-GFCCVEGCSA-N 1 2 209.289 0.747 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)CCCF)CC1 ZINC000827520129 587385647 /nfs/dbraw/zinc/38/56/47/587385647.db2.gz ZNHZDABPHUAVTK-UHFFFAOYSA-N 1 2 212.268 0.514 20 30 BCEDLO C=C[C@@H](O)C(=O)NCC[NH+]1Cc2ccccc2C1 ZINC000667157829 487949951 /nfs/dbraw/zinc/94/99/51/487949951.db2.gz JJONCIPTSHZZMN-CYBMUJFWSA-N 1 2 246.310 0.665 20 30 BCEDLO N#Cc1c[nH]c(C(=O)N2CC(n3cc[nH+]c3)C2)c1 ZINC000531123821 323004914 /nfs/dbraw/zinc/00/49/14/323004914.db2.gz XVTUMFBWNWEGFH-UHFFFAOYSA-N 1 2 241.254 0.780 20 30 BCEDLO CC(C)[C@@H](C#N)NC(=O)C[NH+]1CC(C)(C)C1 ZINC000570344331 323056792 /nfs/dbraw/zinc/05/67/92/323056792.db2.gz VZTADPAQBSYNMW-SNVBAGLBSA-N 1 2 223.320 0.993 20 30 BCEDLO C[C@H](C(=O)N[C@@](C)(C#N)C[NH+](C)C)n1cccn1 ZINC000563219992 323104638 /nfs/dbraw/zinc/10/46/38/323104638.db2.gz CZLLXWFRJNPEMR-PWSUYJOCSA-N 1 2 249.318 0.404 20 30 BCEDLO C[N@@H+]1CCO[C@H](CNc2cc(C#N)ncn2)C1 ZINC000310411975 323131110 /nfs/dbraw/zinc/13/11/10/323131110.db2.gz WZDFOGBPCCJIFK-SNVBAGLBSA-N 1 2 233.275 0.091 20 30 BCEDLO C[N@H+]1CCO[C@H](CNc2cc(C#N)ncn2)C1 ZINC000310411975 323131111 /nfs/dbraw/zinc/13/11/11/323131111.db2.gz WZDFOGBPCCJIFK-SNVBAGLBSA-N 1 2 233.275 0.091 20 30 BCEDLO CCOCCC(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000571111514 323135909 /nfs/dbraw/zinc/13/59/09/323135909.db2.gz VODBEYGZHHMIQI-LLVKDONJSA-N 1 2 227.308 0.373 20 30 BCEDLO N#CC[N@@H+](CC[C@H]1CCNC1=O)C1CC1 ZINC000572682187 323136205 /nfs/dbraw/zinc/13/62/05/323136205.db2.gz BJMLRSHBRJHYCE-SECBINFHSA-N 1 2 207.277 0.501 20 30 BCEDLO N#CC[N@H+](CC[C@H]1CCNC1=O)C1CC1 ZINC000572682187 323136206 /nfs/dbraw/zinc/13/62/06/323136206.db2.gz BJMLRSHBRJHYCE-SECBINFHSA-N 1 2 207.277 0.501 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+]1C[C@H](C)O[C@@H](CC)C1 ZINC000111273870 323158333 /nfs/dbraw/zinc/15/83/33/323158333.db2.gz MOBQPFHHYDDYPU-SRVKXCTJSA-N 1 2 238.331 0.624 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+]1C[C@H](C)O[C@@H](CC)C1 ZINC000111273870 323158334 /nfs/dbraw/zinc/15/83/34/323158334.db2.gz MOBQPFHHYDDYPU-SRVKXCTJSA-N 1 2 238.331 0.624 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+]1C[C@@H](CC)O[C@@H](C)C1 ZINC000111273869 323158336 /nfs/dbraw/zinc/15/83/36/323158336.db2.gz MOBQPFHHYDDYPU-SDDRHHMPSA-N 1 2 238.331 0.624 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+]1C[C@@H](CC)O[C@@H](C)C1 ZINC000111273869 323158337 /nfs/dbraw/zinc/15/83/37/323158337.db2.gz MOBQPFHHYDDYPU-SDDRHHMPSA-N 1 2 238.331 0.624 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@H+](C)Cc1ccco1 ZINC000030978523 323346107 /nfs/dbraw/zinc/34/61/07/323346107.db2.gz CESHXTLCKWWHSO-SNVBAGLBSA-N 1 2 220.272 0.849 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@@H+](C)Cc1ccco1 ZINC000030978523 323346109 /nfs/dbraw/zinc/34/61/09/323346109.db2.gz CESHXTLCKWWHSO-SNVBAGLBSA-N 1 2 220.272 0.849 20 30 BCEDLO C[C@@H](C#N)C[NH2+]Cc1cnc(N(C)C)nc1 ZINC000309503782 323419878 /nfs/dbraw/zinc/41/98/78/323419878.db2.gz BLRQEPODQAILSE-VIFPVBQESA-N 1 2 219.292 0.792 20 30 BCEDLO C#CC[NH+]1CCN(Cc2nccn2C)CC1 ZINC000105930595 323825426 /nfs/dbraw/zinc/82/54/26/323825426.db2.gz SBFSMFBOLPFUFQ-UHFFFAOYSA-N 1 2 218.304 0.171 20 30 BCEDLO C#CC[N@@H+](CC)[C@H]1CCS(=O)(=O)C1 ZINC000071015834 325050472 /nfs/dbraw/zinc/05/04/72/325050472.db2.gz LHEGIZYEFPQAOB-VIFPVBQESA-N 1 2 201.291 0.129 20 30 BCEDLO C#CC[N@H+](CC)[C@H]1CCS(=O)(=O)C1 ZINC000071015834 325050474 /nfs/dbraw/zinc/05/04/74/325050474.db2.gz LHEGIZYEFPQAOB-VIFPVBQESA-N 1 2 201.291 0.129 20 30 BCEDLO C[C@H](C#N)CNC(=O)N(C)Cc1[nH+]ccn1C ZINC000542881615 325060375 /nfs/dbraw/zinc/06/03/75/325060375.db2.gz SPALTEMZDMJKFO-SECBINFHSA-N 1 2 235.291 0.721 20 30 BCEDLO C#CC[N@@H+](CCC=C)[C@H]1CCS(=O)(=O)C1 ZINC000132940857 325254677 /nfs/dbraw/zinc/25/46/77/325254677.db2.gz QORHWULQOJUBMZ-NSHDSACASA-N 1 2 227.329 0.685 20 30 BCEDLO C#CC[N@H+](CCC=C)[C@H]1CCS(=O)(=O)C1 ZINC000132940857 325254680 /nfs/dbraw/zinc/25/46/80/325254680.db2.gz QORHWULQOJUBMZ-NSHDSACASA-N 1 2 227.329 0.685 20 30 BCEDLO CC(C)OCCC(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000566306735 326031862 /nfs/dbraw/zinc/03/18/62/326031862.db2.gz XDWSFPXFWZIMJN-GFCCVEGCSA-N 1 2 241.335 0.762 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)[C@H]1CC1(C)C ZINC000567506658 326207105 /nfs/dbraw/zinc/20/71/05/326207105.db2.gz YGQPYEWVYPQKEN-SKDRFNHKSA-N 1 2 223.320 0.993 20 30 BCEDLO C=CC[N@@H+]1CCC[C@H](C(=O)OC)[C@H]1C(=O)OC ZINC000156211272 326222802 /nfs/dbraw/zinc/22/28/02/326222802.db2.gz QAKFEYWBEDDTMR-UWVGGRQHSA-N 1 2 241.287 0.599 20 30 BCEDLO C=CC[N@H+]1CCC[C@H](C(=O)OC)[C@H]1C(=O)OC ZINC000156211272 326222800 /nfs/dbraw/zinc/22/28/00/326222800.db2.gz QAKFEYWBEDDTMR-UWVGGRQHSA-N 1 2 241.287 0.599 20 30 BCEDLO C=C(C)CNC(=O)N1C[C@@H]2[C@H](C1)OCC[N@H+]2C ZINC000156274560 326225819 /nfs/dbraw/zinc/22/58/19/326225819.db2.gz ZVHAGCVWWVONLL-MNOVXSKESA-N 1 2 239.319 0.287 20 30 BCEDLO C=C(C)CNC(=O)N1C[C@@H]2[C@H](C1)OCC[N@@H+]2C ZINC000156274560 326225822 /nfs/dbraw/zinc/22/58/22/326225822.db2.gz ZVHAGCVWWVONLL-MNOVXSKESA-N 1 2 239.319 0.287 20 30 BCEDLO CC#CC[N@H+](C)[C@@H]1CCS(=O)(=O)C1 ZINC000157414778 326273649 /nfs/dbraw/zinc/27/36/49/326273649.db2.gz MBQBYEUKHNXZLW-SECBINFHSA-N 1 2 201.291 0.129 20 30 BCEDLO CC#CC[N@@H+](C)[C@@H]1CCS(=O)(=O)C1 ZINC000157414778 326273651 /nfs/dbraw/zinc/27/36/51/326273651.db2.gz MBQBYEUKHNXZLW-SECBINFHSA-N 1 2 201.291 0.129 20 30 BCEDLO CC#CC[N@H+](C)[C@H]1CCS(=O)(=O)C1 ZINC000157414934 326273733 /nfs/dbraw/zinc/27/37/33/326273733.db2.gz MBQBYEUKHNXZLW-VIFPVBQESA-N 1 2 201.291 0.129 20 30 BCEDLO CC#CC[N@@H+](C)[C@H]1CCS(=O)(=O)C1 ZINC000157414934 326273735 /nfs/dbraw/zinc/27/37/35/326273735.db2.gz MBQBYEUKHNXZLW-VIFPVBQESA-N 1 2 201.291 0.129 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)COC(C)(C)C ZINC000567995323 326293905 /nfs/dbraw/zinc/29/39/05/326293905.db2.gz HXHRIEOPZBPYSZ-LBPRGKRZSA-N 1 2 241.335 0.762 20 30 BCEDLO NC(=O)[C@@]1([NH2+]CC#Cc2ccccc2)CCOC1 ZINC000568170359 326319417 /nfs/dbraw/zinc/31/94/17/326319417.db2.gz JDDJTGOARICCIO-CQSZACIVSA-N 1 2 244.294 0.272 20 30 BCEDLO C[C@H](CC(=O)N(C)CC#N)n1cc[nH+]c1 ZINC000568638704 326370136 /nfs/dbraw/zinc/37/01/36/326370136.db2.gz FFZDFJZPNOIZME-SECBINFHSA-N 1 2 206.249 0.816 20 30 BCEDLO C[C@H](Cn1cc[nH+]c1)NC(=O)NCC1(C#N)CC1 ZINC000568944665 326382786 /nfs/dbraw/zinc/38/27/86/326382786.db2.gz VAZGKNNTRNVAEC-SNVBAGLBSA-N 1 2 247.302 0.875 20 30 BCEDLO N#CC1(CNC(=O)CCn2cc[nH+]c2)CC1 ZINC000619545330 488041411 /nfs/dbraw/zinc/04/14/11/488041411.db2.gz OOUFRCZNZJPLMJ-UHFFFAOYSA-N 1 2 218.260 0.693 20 30 BCEDLO C=CCNC(=O)[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000220523859 488057314 /nfs/dbraw/zinc/05/73/14/488057314.db2.gz NZHDYQDELHBVHR-QMMMGPOBSA-N 1 2 205.261 0.817 20 30 BCEDLO C=CCNC(=O)[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000220523859 488057318 /nfs/dbraw/zinc/05/73/18/488057318.db2.gz NZHDYQDELHBVHR-QMMMGPOBSA-N 1 2 205.261 0.817 20 30 BCEDLO C=CCCOCC(=O)NCCn1cc[nH+]c1 ZINC000147926417 488071175 /nfs/dbraw/zinc/07/11/75/488071175.db2.gz ANIQICIMFMTOTO-UHFFFAOYSA-N 1 2 223.276 0.592 20 30 BCEDLO C=C[C@@](C)(O)C(=O)NCCCCn1cc[nH+]c1 ZINC000668685909 488114719 /nfs/dbraw/zinc/11/47/19/488114719.db2.gz DRDVOYBBJJVUSZ-GFCCVEGCSA-N 1 2 237.303 0.717 20 30 BCEDLO C=CCNC(=O)CN(C)Cc1[nH]cc[nH+]1 ZINC000677801721 487494713 /nfs/dbraw/zinc/49/47/13/487494713.db2.gz AJEKIFDDJQHFFN-UHFFFAOYSA-N 1 2 208.265 0.144 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1nnc(C(C)C)o1 ZINC000662165285 488141045 /nfs/dbraw/zinc/14/10/45/488141045.db2.gz ACMZPXSNWFNALN-MRVPVSSYSA-N 1 2 211.265 0.830 20 30 BCEDLO C=CCOCCNC(=O)NCc1[nH+]ccn1C ZINC000679489870 488354905 /nfs/dbraw/zinc/35/49/05/488354905.db2.gz ILOQYOWOPOAHGW-UHFFFAOYSA-N 1 2 238.291 0.422 20 30 BCEDLO C=CCOCCNC(=O)Cn1cc[nH+]c1 ZINC000679649499 488362577 /nfs/dbraw/zinc/36/25/77/488362577.db2.gz XEUWSRCQPORANS-UHFFFAOYSA-N 1 2 209.249 0.202 20 30 BCEDLO CCOCCNC(=O)C[NH+]1CCC(C#N)CC1 ZINC000175938708 535613049 /nfs/dbraw/zinc/61/30/49/535613049.db2.gz FTWTUIHXFOZJDE-UHFFFAOYSA-N 1 2 239.319 0.375 20 30 BCEDLO C=C(C)[C@@H]1OCC[C@H]1CNC(=O)Cn1cc[nH+]c1 ZINC000330902447 534316722 /nfs/dbraw/zinc/31/67/22/534316722.db2.gz SGYNFQAOZWKOED-AAEUAGOBSA-N 1 2 249.314 0.981 20 30 BCEDLO C=CC[C@H](C)NC(=O)[C@H](C)[NH+]1CCOCC1 ZINC000342356516 534343855 /nfs/dbraw/zinc/34/38/55/534343855.db2.gz CBOLEEJRYDKBPF-QWRGUYRKSA-N 1 2 226.320 0.788 20 30 BCEDLO C=CC[NH+]1CCN(C(=O)c2ccc(=O)[nH]c2)CC1 ZINC000159438417 518863009 /nfs/dbraw/zinc/86/30/09/518863009.db2.gz UKGSTMGQLMZYBW-UHFFFAOYSA-N 1 2 247.298 0.319 20 30 BCEDLO C=C(Cl)CNC(=O)[C@H]1CC(F)(F)C[NH2+]1 ZINC000261535588 534447568 /nfs/dbraw/zinc/44/75/68/534447568.db2.gz ORRLTRQULVCHNT-ZCFIWIBFSA-N 1 2 224.638 0.852 20 30 BCEDLO C=C1CCN(C(=O)[C@H]2COCC[N@H+]2C)CC1 ZINC000336332199 534456769 /nfs/dbraw/zinc/45/67/69/534456769.db2.gz GVKNOLOOCAQMCO-LLVKDONJSA-N 1 2 224.304 0.496 20 30 BCEDLO C=C1CCN(C(=O)[C@H]2COCC[N@@H+]2C)CC1 ZINC000336332199 534456777 /nfs/dbraw/zinc/45/67/77/534456777.db2.gz GVKNOLOOCAQMCO-LLVKDONJSA-N 1 2 224.304 0.496 20 30 BCEDLO CC#CCCNC(=O)[C@@H]1CCn2cc[nH+]c2C1 ZINC000353943655 534703582 /nfs/dbraw/zinc/70/35/82/534703582.db2.gz NIBYSNGLOLPHSJ-LLVKDONJSA-N 1 2 231.299 0.975 20 30 BCEDLO CCC(CC)[C@@H](C(=O)NO)[NH+]1CCOCC1 ZINC000782171872 582868618 /nfs/dbraw/zinc/86/86/18/582868618.db2.gz GSCXDDDGRJYXLR-JTQLQIEISA-N 1 2 230.308 0.629 20 30 BCEDLO C=CCNC(=O)[C@@H]1COCC[N@@H+]1C1CCCC1 ZINC000373719201 534863367 /nfs/dbraw/zinc/86/33/67/534863367.db2.gz LDQGMWFKEZMIPG-LBPRGKRZSA-N 1 2 238.331 0.932 20 30 BCEDLO C=CCNC(=O)[C@@H]1COCC[N@H+]1C1CCCC1 ZINC000373719201 534863371 /nfs/dbraw/zinc/86/33/71/534863371.db2.gz LDQGMWFKEZMIPG-LBPRGKRZSA-N 1 2 238.331 0.932 20 30 BCEDLO CN1CC[N@@H+]([C@H]2CC[C@H](C#N)C2)CC1=O ZINC000260973125 536418352 /nfs/dbraw/zinc/41/83/52/536418352.db2.gz PWLWXGPFQAAPEP-UWVGGRQHSA-N 1 2 207.277 0.453 20 30 BCEDLO CN1CC[N@H+]([C@H]2CC[C@H](C#N)C2)CC1=O ZINC000260973125 536418355 /nfs/dbraw/zinc/41/83/55/536418355.db2.gz PWLWXGPFQAAPEP-UWVGGRQHSA-N 1 2 207.277 0.453 20 30 BCEDLO CC#CC[N@@H+]1CCN2C(=O)OCC[C@H]2C1 ZINC000494087878 526364990 /nfs/dbraw/zinc/36/49/90/526364990.db2.gz WTADVPYAGXWLKP-JTQLQIEISA-N 1 2 208.261 0.536 20 30 BCEDLO CC#CC[N@H+]1CCN2C(=O)OCC[C@H]2C1 ZINC000494087878 526364993 /nfs/dbraw/zinc/36/49/93/526364993.db2.gz WTADVPYAGXWLKP-JTQLQIEISA-N 1 2 208.261 0.536 20 30 BCEDLO C[N@@H+]1CCO[C@H](CNC(=O)[C@]2(C)CCOC2)C1 ZINC000329699582 536441956 /nfs/dbraw/zinc/44/19/56/536441956.db2.gz ZEDCHFJKEBPOIP-ZYHUDNBSSA-N 1 2 242.319 0.700 20 30 BCEDLO C[N@H+]1CCO[C@H](CNC(=O)[C@]2(C)CCOC2)C1 ZINC000329699582 536441961 /nfs/dbraw/zinc/44/19/61/536441961.db2.gz ZEDCHFJKEBPOIP-ZYHUDNBSSA-N 1 2 242.319 0.700 20 30 BCEDLO C#CC[NH+](CC#C)C[C@H]1CN(C)C(=O)O1 ZINC000491153975 526846124 /nfs/dbraw/zinc/84/61/24/526846124.db2.gz FSVQUBKAMCZVDB-SNVBAGLBSA-N 1 2 206.245 0.005 20 30 BCEDLO C#CCN(c1nc(C)[nH+]c(N(C)C)n1)C1CC1 ZINC000491463754 526912895 /nfs/dbraw/zinc/91/28/95/526912895.db2.gz OKZVFTZJUYQHQK-UHFFFAOYSA-N 1 2 231.303 0.848 20 30 BCEDLO C#CCN(c1nc(N(C)C)nc(C)[nH+]1)C1CC1 ZINC000491463754 526912902 /nfs/dbraw/zinc/91/29/02/526912902.db2.gz OKZVFTZJUYQHQK-UHFFFAOYSA-N 1 2 231.303 0.848 20 30 BCEDLO C#CC[N@H+]1CCC[C@@H](CS(C)(=O)=O)C1 ZINC000306155891 526937351 /nfs/dbraw/zinc/93/73/51/526937351.db2.gz LHFLTMLCGRUXTJ-SNVBAGLBSA-N 1 2 215.318 0.376 20 30 BCEDLO C#CC[N@@H+]1CCC[C@@H](CS(C)(=O)=O)C1 ZINC000306155891 526937357 /nfs/dbraw/zinc/93/73/57/526937357.db2.gz LHFLTMLCGRUXTJ-SNVBAGLBSA-N 1 2 215.318 0.376 20 30 BCEDLO C#CC[N@H+]1CCC[C@H](S(C)(=O)=O)C1 ZINC000306706063 526942107 /nfs/dbraw/zinc/94/21/07/526942107.db2.gz LHDLCJSKIPCOCG-VIFPVBQESA-N 1 2 201.291 0.129 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H](S(C)(=O)=O)C1 ZINC000306706063 526942108 /nfs/dbraw/zinc/94/21/08/526942108.db2.gz LHDLCJSKIPCOCG-VIFPVBQESA-N 1 2 201.291 0.129 20 30 BCEDLO C#CC[NH2+][C@@H](C)c1nnnn1-c1ccccc1 ZINC000173816622 527060405 /nfs/dbraw/zinc/06/04/05/527060405.db2.gz ZQEYZPOLDFVKIO-JTQLQIEISA-N 1 2 227.271 0.946 20 30 BCEDLO C#C[C@@H](C)N(C)c1cc(NC[C@@H](C)O)[nH+]cn1 ZINC000491638718 527216398 /nfs/dbraw/zinc/21/63/98/527216398.db2.gz WCWWBWXNMRCARE-NXEZZACHSA-N 1 2 234.303 0.727 20 30 BCEDLO C#C[C@@H](C)N(C)c1cc(NC[C@@H](C)O)nc[nH+]1 ZINC000491638718 527216402 /nfs/dbraw/zinc/21/64/02/527216402.db2.gz WCWWBWXNMRCARE-NXEZZACHSA-N 1 2 234.303 0.727 20 30 BCEDLO C#C[C@@H](CC)NC(=O)CCc1c[nH+]c[nH]1 ZINC000490711972 527232284 /nfs/dbraw/zinc/23/22/84/527232284.db2.gz BVQQXJTTYFLSIA-VIFPVBQESA-N 1 2 205.261 0.870 20 30 BCEDLO C#C[C@@H](CC)NC(=O)CCc1c[nH]c[nH+]1 ZINC000490711972 527232289 /nfs/dbraw/zinc/23/22/89/527232289.db2.gz BVQQXJTTYFLSIA-VIFPVBQESA-N 1 2 205.261 0.870 20 30 BCEDLO C#C[C@@H]1COCCN1C(=O)C=Cc1c[nH]c[nH+]1 ZINC000491639190 527295470 /nfs/dbraw/zinc/29/54/70/527295470.db2.gz WUHHKJUOVMSWJE-DLRQAJBASA-N 1 2 231.255 0.284 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1C[C@@H](O)Cc1ccccc1 ZINC000491815542 527311704 /nfs/dbraw/zinc/31/17/04/527311704.db2.gz UXFMOWKYFJVHIG-CABCVRRESA-N 1 2 245.322 0.924 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1C[C@@H](O)Cc1ccccc1 ZINC000491815542 527311711 /nfs/dbraw/zinc/31/17/11/527311711.db2.gz UXFMOWKYFJVHIG-CABCVRRESA-N 1 2 245.322 0.924 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)N[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000491644779 527323358 /nfs/dbraw/zinc/32/33/58/527323358.db2.gz LNXSKXVOBIDPOX-VHSXEESVSA-N 1 2 246.314 0.930 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)N[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000491644779 527323364 /nfs/dbraw/zinc/32/33/64/527323364.db2.gz LNXSKXVOBIDPOX-VHSXEESVSA-N 1 2 246.314 0.930 20 30 BCEDLO C#C[C@H]1COCCN1C(=O)/C=C/c1[nH]cc[nH+]1 ZINC000491450795 527414200 /nfs/dbraw/zinc/41/42/00/527414200.db2.gz CIUQNJXTTBUGMH-FSIBCCDJSA-N 1 2 231.255 0.284 20 30 BCEDLO COC(=O)[C@@H]1C[C@H](O)C[N@@H+]1CCC(C)(C)C#N ZINC000226574710 536529530 /nfs/dbraw/zinc/52/95/30/536529530.db2.gz MIWAWINPEWJYFH-UWVGGRQHSA-N 1 2 240.303 0.534 20 30 BCEDLO COC(=O)[C@@H]1C[C@H](O)C[N@H+]1CCC(C)(C)C#N ZINC000226574710 536529534 /nfs/dbraw/zinc/52/95/34/536529534.db2.gz MIWAWINPEWJYFH-UWVGGRQHSA-N 1 2 240.303 0.534 20 30 BCEDLO CC[N@H+](CCC#N)C[C@H]1CN(C)C(=O)O1 ZINC000497065615 528375674 /nfs/dbraw/zinc/37/56/74/528375674.db2.gz SIVUDKNRLSPAQC-SECBINFHSA-N 1 2 211.265 0.673 20 30 BCEDLO CC[N@@H+](CCC#N)C[C@H]1CN(C)C(=O)O1 ZINC000497065615 528375677 /nfs/dbraw/zinc/37/56/77/528375677.db2.gz SIVUDKNRLSPAQC-SECBINFHSA-N 1 2 211.265 0.673 20 30 BCEDLO CC1(C)C[C@]1(C#N)NC(=O)Cn1cc[nH+]c1 ZINC000292437073 534936999 /nfs/dbraw/zinc/93/69/99/534936999.db2.gz JMBRMSBASMZPQE-LLVKDONJSA-N 1 2 218.260 0.692 20 30 BCEDLO C[N@H+](CC(C)(C)C#N)[C@@H]1CCCNC1=O ZINC000336132508 536176884 /nfs/dbraw/zinc/17/68/84/536176884.db2.gz FMMZTXXWFFWXFP-SECBINFHSA-N 1 2 209.293 0.747 20 30 BCEDLO C[N@@H+](CC(C)(C)C#N)[C@@H]1CCCNC1=O ZINC000336132508 536176886 /nfs/dbraw/zinc/17/68/86/536176886.db2.gz FMMZTXXWFFWXFP-SECBINFHSA-N 1 2 209.293 0.747 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1C[C@H]1COC(C)(C)O1 ZINC000852163329 583008316 /nfs/dbraw/zinc/00/83/16/583008316.db2.gz YXCKGHQQFMHYLU-QWRGUYRKSA-N 1 2 225.288 0.472 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1C[C@H]1COC(C)(C)O1 ZINC000852163329 583008318 /nfs/dbraw/zinc/00/83/18/583008318.db2.gz YXCKGHQQFMHYLU-QWRGUYRKSA-N 1 2 225.288 0.472 20 30 BCEDLO C#C[C@H]([NH2+][C@H](CC)C(=O)OC)C1CCOCC1 ZINC000853076773 588718640 /nfs/dbraw/zinc/71/86/40/588718640.db2.gz FBLYBDRXGWIVSO-NWDGAFQWSA-N 1 2 239.315 0.956 20 30 BCEDLO C=CCNC(=S)NN=Cc1c[nH+]c2n1CCC2 ZINC000853264302 588729996 /nfs/dbraw/zinc/72/99/96/588729996.db2.gz XZWRRUGHMSKRMI-UHFFFAOYSA-N 1 2 249.343 0.813 20 30 BCEDLO Cc1[nH+]cc(C=NNc2nc(C)cc(=O)[nH]2)n1C ZINC000853254371 588729298 /nfs/dbraw/zinc/72/92/98/588729298.db2.gz SRCYMUYDIJKFMC-UHFFFAOYSA-N 1 2 246.274 0.979 20 30 BCEDLO C#Cc1cccnc1NC[C@H]1CN(C)CC[N@@H+]1C ZINC000853316063 588732298 /nfs/dbraw/zinc/73/22/98/588732298.db2.gz GNKKHDICBZAECV-ZDUSSCGKSA-N 1 2 244.342 0.721 20 30 BCEDLO C#Cc1cccnc1NC[C@H]1CN(C)CC[N@H+]1C ZINC000853316063 588732299 /nfs/dbraw/zinc/73/22/99/588732299.db2.gz GNKKHDICBZAECV-ZDUSSCGKSA-N 1 2 244.342 0.721 20 30 BCEDLO Cc1[nH+]cc(C=NN[C@H]2CCCOC2)n1C ZINC000853335620 588734608 /nfs/dbraw/zinc/73/46/08/588734608.db2.gz CHWUVOQRHBWVJI-JTQLQIEISA-N 1 2 222.292 0.831 20 30 BCEDLO CC(C)(CO)CNN=Cc1c[nH+]c2n1CCC2 ZINC000853342451 588735368 /nfs/dbraw/zinc/73/53/68/588735368.db2.gz FRANVSLNRMJZKI-UHFFFAOYSA-N 1 2 236.319 0.771 20 30 BCEDLO COCCN(C)N=Cc1c[nH+]c2n1CCC2 ZINC000853343341 588735516 /nfs/dbraw/zinc/73/55/16/588735516.db2.gz AHFACJOSAPCMLH-UHFFFAOYSA-N 1 2 222.292 0.741 20 30 BCEDLO C=CC[C@@H]1CCC[N@@H+](Cn2ncn(C)c2=O)C1 ZINC000853537442 588748058 /nfs/dbraw/zinc/74/80/58/588748058.db2.gz YAOFPIAPPGCGJF-LLVKDONJSA-N 1 2 236.319 0.827 20 30 BCEDLO C=CC[C@@H]1CCC[N@H+](Cn2ncn(C)c2=O)C1 ZINC000853537442 588748059 /nfs/dbraw/zinc/74/80/59/588748059.db2.gz YAOFPIAPPGCGJF-LLVKDONJSA-N 1 2 236.319 0.827 20 30 BCEDLO C#CCOCCn1ncc2c1nc[nH+]c2NC ZINC000853684147 588755919 /nfs/dbraw/zinc/75/59/19/588755919.db2.gz LOAWJHGJTJSYAJ-UHFFFAOYSA-N 1 2 231.259 0.518 20 30 BCEDLO CC(C)C#CC(=O)N[C@H]1CCc2c[nH+]cn2C1 ZINC000854419151 588786277 /nfs/dbraw/zinc/78/62/77/588786277.db2.gz MSJCOAXLAIKACZ-NSHDSACASA-N 1 2 231.299 0.974 20 30 BCEDLO CC1(C)C[C@]1(C#N)NC(=O)Cc1[nH]cc[nH+]1 ZINC000854532029 588790844 /nfs/dbraw/zinc/79/08/44/588790844.db2.gz RXFWAQALKWOYLT-LLVKDONJSA-N 1 2 218.260 0.761 20 30 BCEDLO C=CCN(CCC#N)C(=O)Cc1[nH]cc[nH+]1 ZINC000854595097 588796422 /nfs/dbraw/zinc/79/64/22/588796422.db2.gz CURPHOQAUKARTQ-UHFFFAOYSA-N 1 2 218.260 0.880 20 30 BCEDLO CN(CC(C)(C)C#N)C(=O)Cc1[nH]cc[nH+]1 ZINC000854644499 588798952 /nfs/dbraw/zinc/79/89/52/588798952.db2.gz BXFZTFWANOIPST-UHFFFAOYSA-N 1 2 220.276 0.960 20 30 BCEDLO C=C[C@](C)(O)C(=O)N[C@H]1CCn2cc[nH+]c21 ZINC000854686644 588801558 /nfs/dbraw/zinc/80/15/58/588801558.db2.gz WMEGOVHEXRWTKR-KWQFWETISA-N 1 2 221.260 0.381 20 30 BCEDLO CN(Cc1c[nH+]c[nH]1)C(=O)C#CC1CC1 ZINC000855135714 588823244 /nfs/dbraw/zinc/82/32/44/588823244.db2.gz UNEZUUKTDPPREN-UHFFFAOYSA-N 1 2 203.245 0.782 20 30 BCEDLO CN(Cc1c[nH]c[nH+]1)C(=O)C#CC1CC1 ZINC000855135714 588823245 /nfs/dbraw/zinc/82/32/45/588823245.db2.gz UNEZUUKTDPPREN-UHFFFAOYSA-N 1 2 203.245 0.782 20 30 BCEDLO O=C(Cc1c[nH]c[nH+]1)NCC#C[C@@H]1CCCCO1 ZINC000891105936 582612036 /nfs/dbraw/zinc/61/20/36/582612036.db2.gz GRESHGUJVDYADM-LBPRGKRZSA-N 1 2 247.298 0.641 20 30 BCEDLO O=C(Cc1c[nH+]c[nH]1)NCC#C[C@@H]1CCCCO1 ZINC000891105936 582612038 /nfs/dbraw/zinc/61/20/38/582612038.db2.gz GRESHGUJVDYADM-LBPRGKRZSA-N 1 2 247.298 0.641 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)CC1 ZINC000113884574 588859905 /nfs/dbraw/zinc/85/99/05/588859905.db2.gz JAYWWZXHYORSKY-UPJWGTAASA-N 1 2 248.326 0.331 20 30 BCEDLO Cc1cc(N)nc(N2CC[C@@](F)(C#N)C2)[nH+]1 ZINC000893410223 583139187 /nfs/dbraw/zinc/13/91/87/583139187.db2.gz ZGJYFTVHAOTKJO-SNVBAGLBSA-N 1 2 221.239 0.809 20 30 BCEDLO Cc1cc[nH+]c(N)c1CN1CCO[C@@H](C#N)C1 ZINC000894005926 583273616 /nfs/dbraw/zinc/27/36/16/583273616.db2.gz ODHWXPOXYWJZJH-JTQLQIEISA-N 1 2 232.287 0.697 20 30 BCEDLO C#CCN(C)C(=O)C(C)(C)c1c[nH+]c[nH]1 ZINC000857190179 588892370 /nfs/dbraw/zinc/89/23/70/588892370.db2.gz FHSIPIVXWACZDL-UHFFFAOYSA-N 1 2 205.261 0.779 20 30 BCEDLO C[C@@H]1C(=O)N(N=Cc2c[nH+]cn2C)C(=O)N1C ZINC000857214677 588893909 /nfs/dbraw/zinc/89/39/09/588893909.db2.gz DTDUPNNUNIVUIJ-SSDOTTSWSA-N 1 2 235.247 0.037 20 30 BCEDLO C=CC[C@@H]([NH2+][C@@H](CCO)C1CC1)C(=O)OC ZINC000878419158 583373440 /nfs/dbraw/zinc/37/34/40/583373440.db2.gz FLTANFWCNJWKEV-WDEREUQCSA-N 1 2 227.304 0.855 20 30 BCEDLO C#CCC1(O)CC[NH+]([C@@H]2CCOC2=O)CC1 ZINC000880479545 583542326 /nfs/dbraw/zinc/54/23/26/583542326.db2.gz RJUNEORLVTVVOU-SNVBAGLBSA-N 1 2 223.272 0.152 20 30 BCEDLO C#C[C@H](CC)NC(=O)NCc1cn(C)c[nH+]1 ZINC000894932906 583556196 /nfs/dbraw/zinc/55/61/96/583556196.db2.gz ODTRAVLCNKZRQU-SECBINFHSA-N 1 2 220.276 0.631 20 30 BCEDLO COC(=O)[C@](C)(CO)[NH2+]C[C@@H](C)CCC#N ZINC000894972007 583561056 /nfs/dbraw/zinc/56/10/56/583561056.db2.gz KZTHWYUYFUGOQJ-ONGXEEELSA-N 1 2 228.292 0.440 20 30 BCEDLO CC#CC[N@H+](C)CC(C)(C)S(C)(=O)=O ZINC000123924356 583572257 /nfs/dbraw/zinc/57/22/57/583572257.db2.gz VNALBCPBPMMJMX-UHFFFAOYSA-N 1 2 217.334 0.765 20 30 BCEDLO CC#CC[N@@H+](C)CC(C)(C)S(C)(=O)=O ZINC000123924356 583572258 /nfs/dbraw/zinc/57/22/58/583572258.db2.gz VNALBCPBPMMJMX-UHFFFAOYSA-N 1 2 217.334 0.765 20 30 BCEDLO CC1(C(N)=O)C[NH+](Cc2csc(C#N)c2)C1 ZINC000895086622 583584767 /nfs/dbraw/zinc/58/47/67/583584767.db2.gz DIVGLYQTQLFFCE-UHFFFAOYSA-N 1 2 235.312 0.927 20 30 BCEDLO Cc1cnc(C[NH2+][C@@H]2CCCN(O)C2=O)o1 ZINC000895157305 583607935 /nfs/dbraw/zinc/60/79/35/583607935.db2.gz ADAFVLHCFLROLW-MRVPVSSYSA-N 1 2 225.248 0.453 20 30 BCEDLO Cc1cc(C[NH2+][C@H]2CCCN(O)C2=O)nn1C ZINC000895159696 583608671 /nfs/dbraw/zinc/60/86/71/583608671.db2.gz XMGDLHSYBLPOPP-JTQLQIEISA-N 1 2 238.291 0.198 20 30 BCEDLO Cc1nnc(C[NH2+][C@@H]2CCCN(O)C2=O)s1 ZINC000895198030 583623533 /nfs/dbraw/zinc/62/35/33/583623533.db2.gz XPBIKSIIHMNBFQ-SSDOTTSWSA-N 1 2 242.304 0.316 20 30 BCEDLO COC(=O)[C@@H]1[C@H](C[NH+]2CC(CC#N)C2)C1(F)F ZINC000895253801 583633820 /nfs/dbraw/zinc/63/38/20/583633820.db2.gz KORXNMUGHJBDFM-IUCAKERBSA-N 1 2 244.241 0.886 20 30 BCEDLO C=C(C)C[C@@H](CO)NC(=O)CCc1c[nH+]c[nH]1 ZINC000882899059 583656775 /nfs/dbraw/zinc/65/67/75/583656775.db2.gz DCNDQZJXENZWRZ-NSHDSACASA-N 1 2 237.303 0.786 20 30 BCEDLO C=C(C)C[C@@H](CO)NC(=O)CCc1c[nH]c[nH+]1 ZINC000882899059 583656776 /nfs/dbraw/zinc/65/67/76/583656776.db2.gz DCNDQZJXENZWRZ-NSHDSACASA-N 1 2 237.303 0.786 20 30 BCEDLO C#CC1(O)CC[NH+](Cc2cocn2)CC1 ZINC000895384920 583662527 /nfs/dbraw/zinc/66/25/27/583662527.db2.gz UZOIBNHESDZPGW-UHFFFAOYSA-N 1 2 206.245 0.635 20 30 BCEDLO C#CCC(C)(C)C(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000857885977 588921298 /nfs/dbraw/zinc/92/12/98/588921298.db2.gz CBWRSRUCYRHAEQ-SNVBAGLBSA-N 1 2 231.299 0.974 20 30 BCEDLO O=C(C#CC1CC1)N[C@@H]1CCn2c[nH+]cc21 ZINC000857978114 588926553 /nfs/dbraw/zinc/92/65/53/588926553.db2.gz KGXCDTQJNTUIBI-SNVBAGLBSA-N 1 2 215.256 0.858 20 30 BCEDLO C=CC(C)(C)NC(=O)NC[C@@H]1COCC[N@H+]1C ZINC000896002275 583760368 /nfs/dbraw/zinc/76/03/68/583760368.db2.gz GLIVIPNLSXIDSN-SNVBAGLBSA-N 1 2 241.335 0.581 20 30 BCEDLO C=CC(C)(C)NC(=O)NC[C@@H]1COCC[N@@H+]1C ZINC000896002275 583760370 /nfs/dbraw/zinc/76/03/70/583760370.db2.gz GLIVIPNLSXIDSN-SNVBAGLBSA-N 1 2 241.335 0.581 20 30 BCEDLO C#CCSCC(=O)NCc1[nH+]ccn1C ZINC000896155151 583776167 /nfs/dbraw/zinc/77/61/67/583776167.db2.gz LZCJBOOLGZGIMX-UHFFFAOYSA-N 1 2 223.301 0.403 20 30 BCEDLO C#CCO[C@H](C)C(=O)N[C@@H]1CCn2c[nH+]cc2C1 ZINC000857942146 588924539 /nfs/dbraw/zinc/92/45/39/588924539.db2.gz UKBSIOUEOYSTHH-GHMZBOCLSA-N 1 2 247.298 0.352 20 30 BCEDLO C#CCOCCC(=O)NCc1[nH]c(C)c(C)[nH+]1 ZINC000896916931 583855609 /nfs/dbraw/zinc/85/56/09/583855609.db2.gz UMDOVKGWDDGCBK-UHFFFAOYSA-N 1 2 235.287 0.683 20 30 BCEDLO C[N@@H+]1CCC[C@@H]1c1cc(C(=O)NCC#N)[nH]n1 ZINC000896995777 583867227 /nfs/dbraw/zinc/86/72/27/583867227.db2.gz IZNZWMMDAWAZHK-SNVBAGLBSA-N 1 2 233.275 0.430 20 30 BCEDLO C[N@H+]1CCC[C@@H]1c1cc(C(=O)NCC#N)[nH]n1 ZINC000896995777 583867230 /nfs/dbraw/zinc/86/72/30/583867230.db2.gz IZNZWMMDAWAZHK-SNVBAGLBSA-N 1 2 233.275 0.430 20 30 BCEDLO C[N@@H+]1CCC[C@@H]1c1cc(C(=O)NCC#N)n[nH]1 ZINC000896995777 583867233 /nfs/dbraw/zinc/86/72/33/583867233.db2.gz IZNZWMMDAWAZHK-SNVBAGLBSA-N 1 2 233.275 0.430 20 30 BCEDLO C[N@H+]1CCC[C@@H]1c1cc(C(=O)NCC#N)n[nH]1 ZINC000896995777 583867234 /nfs/dbraw/zinc/86/72/34/583867234.db2.gz IZNZWMMDAWAZHK-SNVBAGLBSA-N 1 2 233.275 0.430 20 30 BCEDLO C#CC[C@@H](CCOC)[NH2+]Cc1ccn[nH]1 ZINC000858334396 588946500 /nfs/dbraw/zinc/94/65/00/588946500.db2.gz WEKFCDUURHAHPE-JTQLQIEISA-N 1 2 207.277 0.928 20 30 BCEDLO C#CCSCC(=O)N[C@@H]1CCn2cc[nH+]c2C1 ZINC000897449180 583987042 /nfs/dbraw/zinc/98/70/42/583987042.db2.gz QIFLERFYCXKYDQ-SNVBAGLBSA-N 1 2 249.339 0.681 20 30 BCEDLO C#CCSCC(=O)N[C@H]1CCn2cc[nH+]c2C1 ZINC000897449179 583987127 /nfs/dbraw/zinc/98/71/27/583987127.db2.gz QIFLERFYCXKYDQ-JTQLQIEISA-N 1 2 249.339 0.681 20 30 BCEDLO C#CC[NH+]1CCN(c2nc(C)cc(OC)n2)CC1 ZINC000729927436 584028871 /nfs/dbraw/zinc/02/88/71/584028871.db2.gz JFNRWSBWMKVOSU-UHFFFAOYSA-N 1 2 246.314 0.549 20 30 BCEDLO Cc1ccc(N=NCc2[nH+]ccn2C)nn1 ZINC000729938513 584030871 /nfs/dbraw/zinc/03/08/71/584030871.db2.gz ZNZZFQXEJZPJJB-UHFFFAOYSA-N 1 2 216.248 0.965 20 30 BCEDLO C#C[C@H](CC)NC(=O)NC[C@@H]1COCC[N@@H+]1C ZINC000858394804 588951012 /nfs/dbraw/zinc/95/10/12/588951012.db2.gz ATFXAXNCBKLPPJ-GHMZBOCLSA-N 1 2 239.319 0.028 20 30 BCEDLO C#C[C@H](CC)NC(=O)NC[C@@H]1COCC[N@H+]1C ZINC000858394804 588951014 /nfs/dbraw/zinc/95/10/14/588951014.db2.gz ATFXAXNCBKLPPJ-GHMZBOCLSA-N 1 2 239.319 0.028 20 30 BCEDLO C#CCSCC(=O)N[C@H]1CCc2c[nH+]cn2C1 ZINC000897731191 584046116 /nfs/dbraw/zinc/04/61/16/584046116.db2.gz XFFZLCDCKOFPDL-JTQLQIEISA-N 1 2 249.339 0.681 20 30 BCEDLO C#CC1(O)CN(Cc2c[nH+]c3cccc(C)n23)C1 ZINC000898143392 584085532 /nfs/dbraw/zinc/08/55/32/584085532.db2.gz CYCNDNJJLZLDHA-UHFFFAOYSA-N 1 2 241.294 0.823 20 30 BCEDLO C#CC1(O)C[NH+](C[C@](C)(OC)C2CC2)C1 ZINC000898144826 584086207 /nfs/dbraw/zinc/08/62/07/584086207.db2.gz NPFSUYQUTCYDBX-NSHDSACASA-N 1 2 209.289 0.481 20 30 BCEDLO C#CC1(O)C[NH+](C[C@@H]2C[C@]2(C)Br)C1 ZINC000898145004 584086487 /nfs/dbraw/zinc/08/64/87/584086487.db2.gz SPBREMHPLYOGHY-IUCAKERBSA-N 1 2 244.132 0.840 20 30 BCEDLO C#CC1(O)C[NH+](C[C@@H]2C[C@@]2(C)Br)C1 ZINC000898145003 584086531 /nfs/dbraw/zinc/08/65/31/584086531.db2.gz SPBREMHPLYOGHY-DTWKUNHWSA-N 1 2 244.132 0.840 20 30 BCEDLO C#CC1(O)C[NH+](Cc2ccc(C)cc2O)C1 ZINC000898146444 584086978 /nfs/dbraw/zinc/08/69/78/584086978.db2.gz CTGUYWXKCVSCEP-UHFFFAOYSA-N 1 2 217.268 0.881 20 30 BCEDLO C=C[C@H](CO)NC(=O)C(C)(C)n1c[nH+]c(C)c1 ZINC000898986116 584168423 /nfs/dbraw/zinc/16/84/23/584168423.db2.gz FXJQKDJDJHZSFQ-SNVBAGLBSA-N 1 2 237.303 0.590 20 30 BCEDLO C#CC(=O)N1CC(C)(C)[C@@H]1c1[nH+]ccn1C ZINC000899146227 584177113 /nfs/dbraw/zinc/17/71/13/584177113.db2.gz JOBRHWUYJCGLPT-JTQLQIEISA-N 1 2 217.272 0.963 20 30 BCEDLO Cn1nnnc1CCC/[NH+]=C/c1ccccc1O ZINC000899232354 584183545 /nfs/dbraw/zinc/18/35/45/584183545.db2.gz MNVVNTHDYAGTAK-UKTHLTGXSA-N 1 2 245.286 0.967 20 30 BCEDLO C=C1C[NH+](C[C@@H](O)COC2CCOCC2)C1 ZINC000899899913 584248126 /nfs/dbraw/zinc/24/81/26/584248126.db2.gz DNCIRJRWQGDILS-LLVKDONJSA-N 1 2 227.304 0.415 20 30 BCEDLO C=C1C[NH+](C[C@H](O)CN(C)CCC#N)C1 ZINC000899900040 584248805 /nfs/dbraw/zinc/24/88/05/584248805.db2.gz HADUWDMPORDFIG-LLVKDONJSA-N 1 2 209.293 0.065 20 30 BCEDLO C=C1CN(C[C@H](O)C[N@H+](C)CCC#N)C1 ZINC000899900040 584248807 /nfs/dbraw/zinc/24/88/07/584248807.db2.gz HADUWDMPORDFIG-LLVKDONJSA-N 1 2 209.293 0.065 20 30 BCEDLO C=C1CN(C[C@H](O)C[N@@H+](C)CCC#N)C1 ZINC000899900040 584248809 /nfs/dbraw/zinc/24/88/09/584248809.db2.gz HADUWDMPORDFIG-LLVKDONJSA-N 1 2 209.293 0.065 20 30 BCEDLO C=C1C[NH+](C[C@H](O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC000899900142 584248860 /nfs/dbraw/zinc/24/88/60/584248860.db2.gz JIMJFZJGEXLIFC-JTQLQIEISA-N 1 2 238.247 0.024 20 30 BCEDLO C=C1C[NH+](C[C@H](O)CO[C@H](C)COC)C1 ZINC000899900433 584249283 /nfs/dbraw/zinc/24/92/83/584249283.db2.gz QIOKIQNPTOLLCU-MNOVXSKESA-N 1 2 215.293 0.271 20 30 BCEDLO C=C1C[NH+](C[C@@H](O)CCC2(O)CCC2)C1 ZINC000899900747 584249815 /nfs/dbraw/zinc/24/98/15/584249815.db2.gz TYDLMUSQMKUKKP-NSHDSACASA-N 1 2 211.305 0.914 20 30 BCEDLO C=C(C)C[C@@H]1NC(=O)N(Cc2cn(C)c[nH+]2)C1=O ZINC000900157631 584280656 /nfs/dbraw/zinc/28/06/56/584280656.db2.gz LZXOPDMJJCPBQU-JTQLQIEISA-N 1 2 248.286 0.807 20 30 BCEDLO C=CCN1CC(=O)N(Cc2cn(C)c[nH+]2)C1=O ZINC000900156912 584283315 /nfs/dbraw/zinc/28/33/15/584283315.db2.gz FLMMOHZELHBPGA-UHFFFAOYSA-N 1 2 234.259 0.370 20 30 BCEDLO N#C[C@H]1CN(C(=O)CNc2cccc[nH+]2)CCO1 ZINC000900604637 584330784 /nfs/dbraw/zinc/33/07/84/584330784.db2.gz FIWJQGYAKMGIQM-JTQLQIEISA-N 1 2 246.270 0.244 20 30 BCEDLO C[C@@H](C#N)CNC(=O)CNc1cccc[nH+]1 ZINC000900648467 584335501 /nfs/dbraw/zinc/33/55/01/584335501.db2.gz HLTJTQMOWHYGFF-VIFPVBQESA-N 1 2 218.260 0.769 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)/C=C(/C)Cl)CC1 ZINC000900689930 584341932 /nfs/dbraw/zinc/34/19/32/584341932.db2.gz NJMBNFXBENJXPM-KTKRTIGZSA-N 1 2 226.707 0.906 20 30 BCEDLO C#Cc1cccnc1NC[C@H]1COCC[N@H+]1C ZINC000858770617 588976403 /nfs/dbraw/zinc/97/64/03/588976403.db2.gz NMRQMOAXNUHZMO-LBPRGKRZSA-N 1 2 231.299 0.805 20 30 BCEDLO C#Cc1cccnc1NC[C@H]1COCC[N@@H+]1C ZINC000858770617 588976405 /nfs/dbraw/zinc/97/64/05/588976405.db2.gz NMRQMOAXNUHZMO-LBPRGKRZSA-N 1 2 231.299 0.805 20 30 BCEDLO COC[C@](C)(C#N)NC(=O)CNc1cccc[nH+]1 ZINC000901050786 584379355 /nfs/dbraw/zinc/37/93/55/584379355.db2.gz FGEYCYQCRCQYOS-LBPRGKRZSA-N 1 2 248.286 0.538 20 30 BCEDLO C#CCCOC(=O)NCC[NH+]1CCOCC1 ZINC000858875761 588980608 /nfs/dbraw/zinc/98/06/08/588980608.db2.gz LJNGFCZIOAYTSU-UHFFFAOYSA-N 1 2 226.276 0.068 20 30 BCEDLO Cc1[nH]c[nH+]c1C=NN[C@@H]1CCC[C@H]1O ZINC000901333317 584425951 /nfs/dbraw/zinc/42/59/51/584425951.db2.gz BMKHETPKMQYKEB-PSASIEDQSA-N 1 2 208.265 0.555 20 30 BCEDLO C=C[C@H](NCc1cn(C)c[nH+]1)C(=O)OC ZINC000901682464 584480134 /nfs/dbraw/zinc/48/01/34/584480134.db2.gz DDAOMVNUBYQMQO-VIFPVBQESA-N 1 2 209.249 0.237 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)CN1CC[C@H](CCOC)C1=O ZINC000902243191 584545676 /nfs/dbraw/zinc/54/56/76/584545676.db2.gz JZXAHXGPVZHIQI-VXGBXAGGSA-N 1 2 238.331 0.782 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)CN1CC[C@H](CCOC)C1=O ZINC000902243191 584545677 /nfs/dbraw/zinc/54/56/77/584545677.db2.gz JZXAHXGPVZHIQI-VXGBXAGGSA-N 1 2 238.331 0.782 20 30 BCEDLO CO[C@@H]1CC[C@H]1[N@H+](C)Cn1cccc(C#N)c1=O ZINC000902639172 584649351 /nfs/dbraw/zinc/64/93/51/584649351.db2.gz OQHNXETXJLMGCR-VXGBXAGGSA-N 1 2 247.298 0.787 20 30 BCEDLO CO[C@@H]1CC[C@H]1[N@@H+](C)Cn1cccc(C#N)c1=O ZINC000902639172 584649352 /nfs/dbraw/zinc/64/93/52/584649352.db2.gz OQHNXETXJLMGCR-VXGBXAGGSA-N 1 2 247.298 0.787 20 30 BCEDLO C#CCCOC(=O)N[C@H]1CCn2cc[nH+]c2C1 ZINC000859116199 589004053 /nfs/dbraw/zinc/00/40/53/589004053.db2.gz DLWSWOGEUQYLTA-JTQLQIEISA-N 1 2 233.271 0.947 20 30 BCEDLO C#C[C@H]([NH2+][C@H](C)c1cn(C)nn1)[C@@H]1CCCO1 ZINC000902958806 584706178 /nfs/dbraw/zinc/70/61/78/584706178.db2.gz ULAKXVYLFHXBBP-SCVCMEIPSA-N 1 2 234.303 0.647 20 30 BCEDLO C[C@@H](CC#N)[NH2+]CC(=O)NCc1ccccn1 ZINC000731484425 584926671 /nfs/dbraw/zinc/92/66/71/584926671.db2.gz LKEQSTJCWVOTOT-JTQLQIEISA-N 1 2 232.287 0.590 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)Nc1cnoc1 ZINC000732068973 584933260 /nfs/dbraw/zinc/93/32/60/584933260.db2.gz XSHFHFYMGVMFGH-JTQLQIEISA-N 1 2 219.244 0.711 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1cnoc1 ZINC000732068973 584933261 /nfs/dbraw/zinc/93/32/61/584933261.db2.gz XSHFHFYMGVMFGH-JTQLQIEISA-N 1 2 219.244 0.711 20 30 BCEDLO CC[N@@H+](CC(=O)NC)C[C@@H](C#N)CCC#N ZINC000732921658 584941977 /nfs/dbraw/zinc/94/19/77/584941977.db2.gz AEDOVRMCHHJPKB-SNVBAGLBSA-N 1 2 222.292 0.498 20 30 BCEDLO CC[N@H+](CC(=O)NC)C[C@@H](C#N)CCC#N ZINC000732921658 584941978 /nfs/dbraw/zinc/94/19/78/584941978.db2.gz AEDOVRMCHHJPKB-SNVBAGLBSA-N 1 2 222.292 0.498 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NCc1cc(C)[nH]n1 ZINC000733285962 584945723 /nfs/dbraw/zinc/94/57/23/584945723.db2.gz MJPJHQRNQDLUBO-LBPRGKRZSA-N 1 2 246.314 0.432 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NCc1cc(C)[nH]n1 ZINC000733285962 584945724 /nfs/dbraw/zinc/94/57/24/584945724.db2.gz MJPJHQRNQDLUBO-LBPRGKRZSA-N 1 2 246.314 0.432 20 30 BCEDLO C#CCCNC(=O)NCC[N@H+]1CCOC[C@@H]1C ZINC000733650171 584951522 /nfs/dbraw/zinc/95/15/22/584951522.db2.gz VOXVBXPNVIKETL-NSHDSACASA-N 1 2 239.319 0.030 20 30 BCEDLO C#CCCNC(=O)NCC[N@@H+]1CCOC[C@@H]1C ZINC000733650171 584951523 /nfs/dbraw/zinc/95/15/23/584951523.db2.gz VOXVBXPNVIKETL-NSHDSACASA-N 1 2 239.319 0.030 20 30 BCEDLO C#CCCNC(=O)C(=O)Nc1c[nH+]ccc1OC ZINC000733674587 584951723 /nfs/dbraw/zinc/95/17/23/584951723.db2.gz MDCKWBBUIZSTBX-UHFFFAOYSA-N 1 2 247.254 0.168 20 30 BCEDLO CC(C[NH+]1Cc2ccccc2C1)N=NCCO ZINC000814943321 584970320 /nfs/dbraw/zinc/97/03/20/584970320.db2.gz CPJFMULAYJRXLG-UHFFFAOYSA-N 1 2 233.315 0.960 20 30 BCEDLO C=CCONC(=O)N1CCn2c[nH+]cc2C1 ZINC000838712866 585066857 /nfs/dbraw/zinc/06/68/57/585066857.db2.gz DMQHZTAVBRTRLW-UHFFFAOYSA-N 1 2 222.248 0.526 20 30 BCEDLO C#CC[C@H]([NH2+][C@H](CC)COC)C(=O)OC ZINC000839168624 585095752 /nfs/dbraw/zinc/09/57/52/585095752.db2.gz MIKKGLHEYAELKM-ZJUUUORDSA-N 1 2 213.277 0.566 20 30 BCEDLO C#CC[C@@H]([NH2+][C@H](C)CCOC)C(=O)OC ZINC000839170168 585096040 /nfs/dbraw/zinc/09/60/40/585096040.db2.gz YRGQMBADDGYYCD-NXEZZACHSA-N 1 2 213.277 0.566 20 30 BCEDLO C#CCCCNC(=O)N[C@H](C)Cn1cc[nH+]c1 ZINC000742712650 585130485 /nfs/dbraw/zinc/13/04/85/585130485.db2.gz XSBJNEPBIWLVMO-LLVKDONJSA-N 1 2 234.303 0.984 20 30 BCEDLO C#CCSCCNC(=O)Cn1cc[nH+]c1 ZINC000746289826 585167017 /nfs/dbraw/zinc/16/70/17/585167017.db2.gz XNNACYMVLYWQOM-UHFFFAOYSA-N 1 2 223.301 0.366 20 30 BCEDLO C#CCNC(=O)C[N@H+]1CCN(C)C[C@@H]1C(C)C ZINC000746462011 585168300 /nfs/dbraw/zinc/16/83/00/585168300.db2.gz JWQQDSORMIGBGN-GFCCVEGCSA-N 1 2 237.347 0.008 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1CCN(C)C[C@@H]1C(C)C ZINC000746462011 585168301 /nfs/dbraw/zinc/16/83/01/585168301.db2.gz JWQQDSORMIGBGN-GFCCVEGCSA-N 1 2 237.347 0.008 20 30 BCEDLO C=C(C)CN1CC[NH+](CC[S@](C)=O)CC1 ZINC000746476902 585168371 /nfs/dbraw/zinc/16/83/71/585168371.db2.gz XHYKDFKLWLLQNZ-HNNXBMFYSA-N 1 2 230.377 0.559 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NCc1ncc(C)o1 ZINC000748379266 585192089 /nfs/dbraw/zinc/19/20/89/585192089.db2.gz SXBOTWKJJCLUMR-NSHDSACASA-N 1 2 247.298 0.697 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NCc1ncc(C)o1 ZINC000748379266 585192090 /nfs/dbraw/zinc/19/20/90/585192090.db2.gz SXBOTWKJJCLUMR-NSHDSACASA-N 1 2 247.298 0.697 20 30 BCEDLO CC[N@@H+]1CCO[C@@H](C(=O)O[C@H](C)C#N)C1 ZINC000748454655 585193058 /nfs/dbraw/zinc/19/30/58/585193058.db2.gz DSRHUUCBDHHJJA-RKDXNWHRSA-N 1 2 212.249 0.162 20 30 BCEDLO CC[N@H+]1CCO[C@@H](C(=O)O[C@H](C)C#N)C1 ZINC000748454655 585193059 /nfs/dbraw/zinc/19/30/59/585193059.db2.gz DSRHUUCBDHHJJA-RKDXNWHRSA-N 1 2 212.249 0.162 20 30 BCEDLO C=C(C)COC(=O)[C@@H]1C[N@H+](CC)CCO1 ZINC000748453948 585193113 /nfs/dbraw/zinc/19/31/13/585193113.db2.gz BHIYKNSTZCDHKJ-JTQLQIEISA-N 1 2 213.277 0.826 20 30 BCEDLO C=C(C)COC(=O)[C@@H]1C[N@@H+](CC)CCO1 ZINC000748453948 585193114 /nfs/dbraw/zinc/19/31/14/585193114.db2.gz BHIYKNSTZCDHKJ-JTQLQIEISA-N 1 2 213.277 0.826 20 30 BCEDLO C[N@H+](CC(=O)NCCC#N)Cc1cccc(O)c1 ZINC000748815948 585196854 /nfs/dbraw/zinc/19/68/54/585196854.db2.gz BAQIQIUMSCJZGP-UHFFFAOYSA-N 1 2 247.298 0.854 20 30 BCEDLO C[N@@H+](CC(=O)NCCC#N)Cc1cccc(O)c1 ZINC000748815948 585196855 /nfs/dbraw/zinc/19/68/55/585196855.db2.gz BAQIQIUMSCJZGP-UHFFFAOYSA-N 1 2 247.298 0.854 20 30 BCEDLO COC(=O)[C@H](C[C@@H]1CCCO1)[NH2+]CCCC#N ZINC000886942510 585205134 /nfs/dbraw/zinc/20/51/34/585205134.db2.gz WGVOHWHRUYRFSW-QWRGUYRKSA-N 1 2 240.303 0.990 20 30 BCEDLO CCOC(=O)N1CC[NH+](CC#CCOC)CC1 ZINC000753863310 585271335 /nfs/dbraw/zinc/27/13/35/585271335.db2.gz RIEOEMUQZQIYLU-UHFFFAOYSA-N 1 2 240.303 0.410 20 30 BCEDLO C#CC(=O)NCC[NH+]1Cc2ccccc2C1 ZINC000753958101 585272276 /nfs/dbraw/zinc/27/22/76/585272276.db2.gz CERPOSZBYVKSJA-UHFFFAOYSA-N 1 2 214.268 0.752 20 30 BCEDLO CN(C)c1nccc(N=NCc2c[nH]c[nH+]2)n1 ZINC000755732623 585305130 /nfs/dbraw/zinc/30/51/30/585305130.db2.gz FPQCPACKGBANSF-UHFFFAOYSA-N 1 2 231.263 0.712 20 30 BCEDLO C#CCOCCC(=O)NCc1[nH]c[nH+]c1C ZINC000755946562 585311211 /nfs/dbraw/zinc/31/12/11/585311211.db2.gz ZRPBSWHSUJRZQE-UHFFFAOYSA-N 1 2 221.260 0.374 20 30 BCEDLO C=C(Cl)C[N@@H+](C)[C@]1(CO)CCOC1 ZINC000839547184 585330185 /nfs/dbraw/zinc/33/01/85/585330185.db2.gz DYDRAPGWTSCFSE-VIFPVBQESA-N 1 2 205.685 0.822 20 30 BCEDLO C=C(Cl)C[N@H+](C)[C@]1(CO)CCOC1 ZINC000839547184 585330186 /nfs/dbraw/zinc/33/01/86/585330186.db2.gz DYDRAPGWTSCFSE-VIFPVBQESA-N 1 2 205.685 0.822 20 30 BCEDLO COC1CC[NH+](Cn2cccc(C#N)c2=O)CC1 ZINC000758187317 585351432 /nfs/dbraw/zinc/35/14/32/585351432.db2.gz SMUFJNGZHWUJHC-UHFFFAOYSA-N 1 2 247.298 0.788 20 30 BCEDLO COC[C@@H]1CCC[N@@H+]1Cn1cccc(C#N)c1=O ZINC000758229389 585352547 /nfs/dbraw/zinc/35/25/47/585352547.db2.gz FWWGNLZRUDMBLH-LBPRGKRZSA-N 1 2 247.298 0.788 20 30 BCEDLO COC[C@@H]1CCC[N@H+]1Cn1cccc(C#N)c1=O ZINC000758229389 585352548 /nfs/dbraw/zinc/35/25/48/585352548.db2.gz FWWGNLZRUDMBLH-LBPRGKRZSA-N 1 2 247.298 0.788 20 30 BCEDLO C#CCNC(=S)N1CC[C@H](c2[nH+]ccn2C)C1 ZINC000758253351 585353030 /nfs/dbraw/zinc/35/30/30/585353030.db2.gz WWEXAFGJXWCAOU-JTQLQIEISA-N 1 2 248.355 0.717 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@@H]2CC23CCC3)CC1 ZINC000759791354 585380573 /nfs/dbraw/zinc/38/05/73/585380573.db2.gz WKJMOPHKLDVCDE-LBPRGKRZSA-N 1 2 232.327 0.954 20 30 BCEDLO C[C@H]1CC(NC(=O)CCCn2cc[nH+]c2)=NO1 ZINC000763258837 585445113 /nfs/dbraw/zinc/44/51/13/585445113.db2.gz HOSCGSIMACVYHI-VIFPVBQESA-N 1 2 236.275 0.902 20 30 BCEDLO CC#CC(=O)N1CC[NH+](Cc2cccnc2)CC1 ZINC000764100476 585459928 /nfs/dbraw/zinc/45/99/28/585459928.db2.gz VIXDTCBDEVVOOE-UHFFFAOYSA-N 1 2 243.310 0.749 20 30 BCEDLO C#CCNC(=O)C[N@@H+](C)Cc1ccc(OC)nc1 ZINC000764374786 585463877 /nfs/dbraw/zinc/46/38/77/585463877.db2.gz ZEGJIMMOIPQUDC-UHFFFAOYSA-N 1 2 247.298 0.271 20 30 BCEDLO C#CCNC(=O)C[N@H+](C)Cc1ccc(OC)nc1 ZINC000764374786 585463878 /nfs/dbraw/zinc/46/38/78/585463878.db2.gz ZEGJIMMOIPQUDC-UHFFFAOYSA-N 1 2 247.298 0.271 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NN1CCCCC1 ZINC000765239280 585482973 /nfs/dbraw/zinc/48/29/73/585482973.db2.gz OFAYWVSTTBQNES-LBPRGKRZSA-N 1 2 235.331 0.601 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NN1CCCCC1 ZINC000765239280 585482974 /nfs/dbraw/zinc/48/29/74/585482974.db2.gz OFAYWVSTTBQNES-LBPRGKRZSA-N 1 2 235.331 0.601 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NC1=NO[C@@H](C)C1 ZINC000765378382 585485051 /nfs/dbraw/zinc/48/50/51/585485051.db2.gz BTJKYIVWHNNETO-UWVGGRQHSA-N 1 2 235.287 0.323 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NC1=NO[C@@H](C)C1 ZINC000765378382 585485052 /nfs/dbraw/zinc/48/50/52/585485052.db2.gz BTJKYIVWHNNETO-UWVGGRQHSA-N 1 2 235.287 0.323 20 30 BCEDLO CC[N@H+](C[C@@H](C)C#N)[C@H]1CCC(=O)NC1=O ZINC000765966189 585494730 /nfs/dbraw/zinc/49/47/30/585494730.db2.gz USIDCHGTMAWPER-IUCAKERBSA-N 1 2 223.276 0.273 20 30 BCEDLO CC[N@@H+](C[C@@H](C)C#N)[C@H]1CCC(=O)NC1=O ZINC000765966189 585494731 /nfs/dbraw/zinc/49/47/31/585494731.db2.gz USIDCHGTMAWPER-IUCAKERBSA-N 1 2 223.276 0.273 20 30 BCEDLO C#C[C@H](C)[N@H+](C)CN1C[C@@]2(CCOC2)CC1=O ZINC000766665277 585504861 /nfs/dbraw/zinc/50/48/61/585504861.db2.gz XCFIQPZDSWIZBV-WCQYABFASA-N 1 2 236.315 0.536 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)CN1C[C@@]2(CCOC2)CC1=O 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585887305 /nfs/dbraw/zinc/88/73/05/585887305.db2.gz YIXQJNBGSMDZMW-UHFFFAOYSA-N 1 2 242.348 0.909 20 30 BCEDLO C=CCC[N@H+](C)Cn1nc(CO)n(C)c1=S ZINC000786102448 585887306 /nfs/dbraw/zinc/88/73/06/585887306.db2.gz YIXQJNBGSMDZMW-UHFFFAOYSA-N 1 2 242.348 0.909 20 30 BCEDLO N#CCCNC(=O)NCCn1cc[nH+]c1 ZINC000787360191 585907833 /nfs/dbraw/zinc/90/78/33/585907833.db2.gz TWAMBDYGIULRIR-UHFFFAOYSA-N 1 2 207.237 0.096 20 30 BCEDLO CCN1OC[C@@H]([NH+]2CCC(C#N)CC2)C1=O ZINC000788476384 585925343 /nfs/dbraw/zinc/92/53/43/585925343.db2.gz NIKAWCBOYLIKBQ-SNVBAGLBSA-N 1 2 223.276 0.384 20 30 BCEDLO COCC#CCO[NH+]=C(N)[C@H]1CCCO1 ZINC000789612295 585946626 /nfs/dbraw/zinc/94/66/26/585946626.db2.gz SYACWBAHTJIOJQ-SECBINFHSA-N 1 2 212.249 0.314 20 30 BCEDLO Cn1c[nH+]cc1CON=C(N)c1ccco1 ZINC000789626282 585947272 /nfs/dbraw/zinc/94/72/72/585947272.db2.gz DQYCMPSSXQLWNI-UHFFFAOYSA-N 1 2 220.232 0.850 20 30 BCEDLO C#CCN(C)C(=O)[C@H]1CCc2[nH+]ccn2C1 ZINC000790965588 585971226 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C#CC[N@@H+]1CCC[C@H]1C(=O)N1CCC(=O)[C@@H](C)C1 ZINC000793870900 586028153 /nfs/dbraw/zinc/02/81/53/586028153.db2.gz UVIDNRYKKQHASA-RYUDHWBXSA-N 1 2 248.326 0.522 20 30 BCEDLO Cc1cc(N=NCc2cn(C)c[nH+]2)ncn1 ZINC000794512557 586041105 /nfs/dbraw/zinc/04/11/05/586041105.db2.gz YHSJHPYQKSASLI-UHFFFAOYSA-N 1 2 216.248 0.965 20 30 BCEDLO COc1nccnc1N=NCc1cn(C)c[nH+]1 ZINC000794535783 586042573 /nfs/dbraw/zinc/04/25/73/586042573.db2.gz VQFRSBNJHWBRJF-UHFFFAOYSA-N 1 2 232.247 0.665 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1CC[S@](=O)CC1(C)C ZINC000794567279 586044393 /nfs/dbraw/zinc/04/43/93/586044393.db2.gz ITIIGUPFHNHDEE-HWPZZCPQSA-N 1 2 244.360 0.758 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1CC[S@](=O)CC1(C)C ZINC000794567279 586044394 /nfs/dbraw/zinc/04/43/94/586044394.db2.gz ITIIGUPFHNHDEE-HWPZZCPQSA-N 1 2 244.360 0.758 20 30 BCEDLO N#CCCNC(=O)C[N@@H+]1CCC[C@H]1c1cc[nH]n1 ZINC000794586362 586045455 /nfs/dbraw/zinc/04/54/55/586045455.db2.gz ULDWPCUXVXAJDB-NSHDSACASA-N 1 2 247.302 0.576 20 30 BCEDLO N#CCCNC(=O)C[N@H+]1CCC[C@H]1c1cc[nH]n1 ZINC000794586362 586045456 /nfs/dbraw/zinc/04/54/56/586045456.db2.gz ULDWPCUXVXAJDB-NSHDSACASA-N 1 2 247.302 0.576 20 30 BCEDLO COC(=O)[C@H]1[C@@H]2C[N@@H+](C[C@@H](C#N)CCC#N)C[C@@H]21 ZINC000794967436 586059100 /nfs/dbraw/zinc/05/91/00/586059100.db2.gz CSMZVIAGNINTSX-WYUUTHIRSA-N 1 2 247.298 0.781 20 30 BCEDLO COC(=O)[C@H]1[C@@H]2C[N@H+](C[C@@H](C#N)CCC#N)C[C@@H]21 ZINC000794967436 586059101 /nfs/dbraw/zinc/05/91/01/586059101.db2.gz CSMZVIAGNINTSX-WYUUTHIRSA-N 1 2 247.298 0.781 20 30 BCEDLO Cc1[nH]c[nH+]c1CN=Nc1cncnc1 ZINC000794976261 586060193 /nfs/dbraw/zinc/06/01/93/586060193.db2.gz HQGJIIGYCTXFJX-UHFFFAOYSA-N 1 2 202.221 0.954 20 30 BCEDLO C#CCNC(=O)C[N@@H+](C)Cc1cnccc1C ZINC000796509955 586105617 /nfs/dbraw/zinc/10/56/17/586105617.db2.gz PQBIRZLHOSYBSI-UHFFFAOYSA-N 1 2 231.299 0.571 20 30 BCEDLO C#CCNC(=O)C[N@H+](C)Cc1cnccc1C ZINC000796509955 586105618 /nfs/dbraw/zinc/10/56/18/586105618.db2.gz PQBIRZLHOSYBSI-UHFFFAOYSA-N 1 2 231.299 0.571 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)COCC(F)F)CC1 ZINC000859357678 589033657 /nfs/dbraw/zinc/03/36/57/589033657.db2.gz VWTZVKYZTHUHGJ-UHFFFAOYSA-N 1 2 246.257 0.046 20 30 BCEDLO C#CCN(CC#N)C(=O)CCCn1cc[nH+]c1 ZINC000798802377 586150105 /nfs/dbraw/zinc/15/01/05/586150105.db2.gz YJURTUVXHMENSC-UHFFFAOYSA-N 1 2 230.271 0.649 20 30 BCEDLO C#CCNC(=O)C[N@H+](CC(=O)OC)[C@H](C)CC ZINC000799169298 586164687 /nfs/dbraw/zinc/16/46/87/586164687.db2.gz FEEUHGVXRBMINT-SNVBAGLBSA-N 1 2 240.303 0.009 20 30 BCEDLO C#CCNC(=O)C[N@@H+](CC(=O)OC)[C@H](C)CC ZINC000799169298 586164689 /nfs/dbraw/zinc/16/46/89/586164689.db2.gz FEEUHGVXRBMINT-SNVBAGLBSA-N 1 2 240.303 0.009 20 30 BCEDLO Cn1cc[nH+]c1NNC1=CC(=O)N2CCCC[C@H]12 ZINC000799487606 586180187 /nfs/dbraw/zinc/18/01/87/586180187.db2.gz VAKXPNSDYWVYHW-SNVBAGLBSA-N 1 2 247.302 0.973 20 30 BCEDLO CC#CC(=O)N1CC[NH+](Cc2ccco2)CC1 ZINC000801115618 586242553 /nfs/dbraw/zinc/24/25/53/586242553.db2.gz UREJDJIIDKQBFU-UHFFFAOYSA-N 1 2 232.283 0.947 20 30 BCEDLO CC#CC(=O)N[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000801175286 586245144 /nfs/dbraw/zinc/24/51/44/586245144.db2.gz LNXUVRGXPSFHAW-QMMMGPOBSA-N 1 2 203.245 0.407 20 30 BCEDLO CC#CC(=O)N[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000801175286 586245147 /nfs/dbraw/zinc/24/51/47/586245147.db2.gz LNXUVRGXPSFHAW-QMMMGPOBSA-N 1 2 203.245 0.407 20 30 BCEDLO C#CCC[N@@H+]1CCO[C@@H](C(=O)C2CC2)C1 ZINC000801542293 586260846 /nfs/dbraw/zinc/26/08/46/586260846.db2.gz FAIBDVYHXMVNJT-LLVKDONJSA-N 1 2 207.273 0.690 20 30 BCEDLO C#CCC[N@H+]1CCO[C@@H](C(=O)C2CC2)C1 ZINC000801542293 586260848 /nfs/dbraw/zinc/26/08/48/586260848.db2.gz FAIBDVYHXMVNJT-LLVKDONJSA-N 1 2 207.273 0.690 20 30 BCEDLO CCC[C@@H]1C(=O)NCC[N@H+]1CCO[C@H](C)C#N ZINC000801936458 586279232 /nfs/dbraw/zinc/27/92/32/586279232.db2.gz UGRYJQJPYXYYGM-GHMZBOCLSA-N 1 2 239.319 0.516 20 30 BCEDLO CCC[C@@H]1C(=O)NCC[N@@H+]1CCO[C@H](C)C#N ZINC000801936458 586279234 /nfs/dbraw/zinc/27/92/34/586279234.db2.gz UGRYJQJPYXYYGM-GHMZBOCLSA-N 1 2 239.319 0.516 20 30 BCEDLO Cc1cn2c([nH+]1)CN(CCO[C@H](C)C#N)CC2 ZINC000801938660 586280887 /nfs/dbraw/zinc/28/08/87/586280887.db2.gz KUOSDLPPJOAOKG-LLVKDONJSA-N 1 2 234.303 0.936 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1CCN(C)C(=O)[C@H]1C ZINC000801943924 586281491 /nfs/dbraw/zinc/28/14/91/586281491.db2.gz BORLLQLIEQRMFC-NXEZZACHSA-N 1 2 225.292 0.078 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1CCN(C)C(=O)[C@H]1C ZINC000801943924 586281492 /nfs/dbraw/zinc/28/14/92/586281492.db2.gz BORLLQLIEQRMFC-NXEZZACHSA-N 1 2 225.292 0.078 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1C[C@@H](C)[S@@](=O)[C@@H](C)C1 ZINC000801950621 586282232 /nfs/dbraw/zinc/28/22/32/586282232.db2.gz XNDWUIIMTRFPEC-OJLPPKNESA-N 1 2 244.360 0.756 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1C[C@@H](C)[S@@](=O)[C@@H](C)C1 ZINC000801950621 586282235 /nfs/dbraw/zinc/28/22/35/586282235.db2.gz XNDWUIIMTRFPEC-OJLPPKNESA-N 1 2 244.360 0.756 20 30 BCEDLO C#CCCCNC(=O)CCc1[nH]cc[nH+]1 ZINC000806948738 586421086 /nfs/dbraw/zinc/42/10/86/586421086.db2.gz NOTXNQCQCKNFSA-UHFFFAOYSA-N 1 2 205.261 0.872 20 30 BCEDLO Cn1c[nH+]cc1C=NN[C@H]1CCSC1 ZINC000807998368 586457369 /nfs/dbraw/zinc/45/73/69/586457369.db2.gz BKBWYQIURSDBEZ-QMMMGPOBSA-N 1 2 210.306 0.849 20 30 BCEDLO N#CC[C@@H](O)C[N@@H+]1CCC[C@H](c2ccn[nH]2)C1 ZINC000809571780 586507037 /nfs/dbraw/zinc/50/70/37/586507037.db2.gz BSDSJOPBOWVCGK-WDEREUQCSA-N 1 2 234.303 0.864 20 30 BCEDLO N#CC[C@@H](O)C[N@H+]1CCC[C@H](c2ccn[nH]2)C1 ZINC000809571780 586507039 /nfs/dbraw/zinc/50/70/39/586507039.db2.gz BSDSJOPBOWVCGK-WDEREUQCSA-N 1 2 234.303 0.864 20 30 BCEDLO C[C@@]([NH2+]C[C@H](O)CC#N)(C(N)=O)c1ccccc1 ZINC000809576641 586507850 /nfs/dbraw/zinc/50/78/50/586507850.db2.gz OUWJXBIXFLVJRP-YPMHNXCESA-N 1 2 247.298 0.251 20 30 BCEDLO CN(C)c1[nH+]cc(CN=Nc2cccnn2)n1C ZINC000811643597 586562617 /nfs/dbraw/zinc/56/26/17/586562617.db2.gz HRTMVLQKVAVXQH-UHFFFAOYSA-N 1 2 245.290 0.722 20 30 BCEDLO C#C[C@H](C)NC(=O)NCC[N@@H+]1CCO[C@H](C)C1 ZINC000812020956 586569442 /nfs/dbraw/zinc/56/94/42/586569442.db2.gz POBJNFIJSWWZTD-WDEREUQCSA-N 1 2 239.319 0.028 20 30 BCEDLO C#C[C@H](C)NC(=O)NCC[N@H+]1CCO[C@H](C)C1 ZINC000812020956 586569443 /nfs/dbraw/zinc/56/94/43/586569443.db2.gz POBJNFIJSWWZTD-WDEREUQCSA-N 1 2 239.319 0.028 20 30 BCEDLO Nc1ncc2c(n1)CCCC2=[NH+]N1CCOCC1 ZINC000814696285 586629856 /nfs/dbraw/zinc/62/98/56/586629856.db2.gz LAYLWRSZQYDCIA-UHFFFAOYSA-N 1 2 247.302 0.431 20 30 BCEDLO OCCNN=Cc1cc(-n2cc[nH+]c2)cs1 ZINC000814944140 586657810 /nfs/dbraw/zinc/65/78/10/586657810.db2.gz SEIPAYATZDLQIO-UHFFFAOYSA-N 1 2 236.300 0.850 20 30 BCEDLO C#CCNC(=O)CC[N@@H+]1CCO[C@@H](C(F)F)C1 ZINC000815111630 586666940 /nfs/dbraw/zinc/66/69/40/586666940.db2.gz DHJBMNYNRPZGPP-SECBINFHSA-N 1 2 246.257 0.092 20 30 BCEDLO C#CCNC(=O)CC[N@H+]1CCO[C@@H](C(F)F)C1 ZINC000815111630 586666942 /nfs/dbraw/zinc/66/69/42/586666942.db2.gz DHJBMNYNRPZGPP-SECBINFHSA-N 1 2 246.257 0.092 20 30 BCEDLO CON=CC(=O)Nc1ccn2cc[nH+]c2c1 ZINC000816480532 586736363 /nfs/dbraw/zinc/73/63/63/586736363.db2.gz PAHKEJQSGONFFK-UHFFFAOYSA-N 1 2 218.216 0.905 20 30 BCEDLO C=C(Cl)CN[C@@H]1CC[NH2+][C@H]1C(=O)OCC ZINC000817904161 586837383 /nfs/dbraw/zinc/83/73/83/586837383.db2.gz XPDPDLFFDQJUOE-RKDXNWHRSA-N 1 2 232.711 0.622 20 30 BCEDLO CC[C@@H](C)CONC[C@@H](O)C[N@H+](C)CCC#N ZINC000819327820 586952325 /nfs/dbraw/zinc/95/23/25/586952325.db2.gz ITRIQOQXZSRELL-VXGBXAGGSA-N 1 2 243.351 0.760 20 30 BCEDLO CC[C@@H](C)CONC[C@@H](O)C[N@@H+](C)CCC#N ZINC000819327820 586952328 /nfs/dbraw/zinc/95/23/28/586952328.db2.gz ITRIQOQXZSRELL-VXGBXAGGSA-N 1 2 243.351 0.760 20 30 BCEDLO Cc1nonc1CNc1cc(C)[nH+]cc1C#N ZINC000819919893 587002344 /nfs/dbraw/zinc/00/23/44/587002344.db2.gz SFOBFUADAQKMGY-UHFFFAOYSA-N 1 2 229.243 0.987 20 30 BCEDLO C#CCNC(=O)N[C@H]1C[C@@H](C)n2cc[nH+]c21 ZINC000820208618 587035267 /nfs/dbraw/zinc/03/52/67/587035267.db2.gz QFMBCMVQWIWSGW-BDAKNGLRSA-N 1 2 218.260 0.821 20 30 BCEDLO C#C[C@H](C)NC(=O)N[C@@H]1CCn2cc[nH+]c21 ZINC000820400952 587046372 /nfs/dbraw/zinc/04/63/72/587046372.db2.gz SVGLYHSCJNWAAY-DTWKUNHWSA-N 1 2 218.260 0.649 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@@H]2CC2(F)F)CC1 ZINC000823306159 587215333 /nfs/dbraw/zinc/21/53/33/587215333.db2.gz RIOTUIPLZDSSJR-VIFPVBQESA-N 1 2 228.242 0.419 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1nccnc1OC)[C@H]1CCCO1 ZINC000824195692 587260021 /nfs/dbraw/zinc/26/00/21/587260021.db2.gz JKLOICDGSQFJMK-ZYHUDNBSSA-N 1 2 247.298 0.756 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1ccnc(OC)n1)[C@H]1CCCO1 ZINC000824196586 587260488 /nfs/dbraw/zinc/26/04/88/587260488.db2.gz UOFYSQJQULWSSV-VXGBXAGGSA-N 1 2 247.298 0.756 20 30 BCEDLO C[N@H+](CCC#N)Cc1ccc(-c2nn[nH]n2)o1 ZINC000825914790 587345112 /nfs/dbraw/zinc/34/51/12/587345112.db2.gz OCKAMWCWVZYOJO-UHFFFAOYSA-N 1 2 232.247 0.805 20 30 BCEDLO C[N@@H+](CCC#N)Cc1ccc(-c2nn[nH]n2)o1 ZINC000825914790 587345113 /nfs/dbraw/zinc/34/51/13/587345113.db2.gz OCKAMWCWVZYOJO-UHFFFAOYSA-N 1 2 232.247 0.805 20 30 BCEDLO C=C[C@@H](O)C(=O)NC[C@@H]1c2ccccc2C[N@H+]1C ZINC000826696579 587359284 /nfs/dbraw/zinc/35/92/84/587359284.db2.gz ONELNJCDVIQYPT-CHWSQXEVSA-N 1 2 246.310 0.836 20 30 BCEDLO C=C[C@@H](O)C(=O)NC[C@@H]1c2ccccc2C[N@@H+]1C ZINC000826696579 587359285 /nfs/dbraw/zinc/35/92/85/587359285.db2.gz ONELNJCDVIQYPT-CHWSQXEVSA-N 1 2 246.310 0.836 20 30 BCEDLO C#Cc1cnc(NCC[NH+]2CCOCC2)nc1 ZINC000827269980 587374554 /nfs/dbraw/zinc/37/45/54/587374554.db2.gz IOKCHCMUCXOWEM-UHFFFAOYSA-N 1 2 232.287 0.202 20 30 BCEDLO C#Cc1cnc(N[C@H](C)C[NH+]2CCOCC2)nc1 ZINC000827396515 587379559 /nfs/dbraw/zinc/37/95/59/587379559.db2.gz UBZLDZYICDTMAR-LLVKDONJSA-N 1 2 246.314 0.591 20 30 BCEDLO COCC[NH+]1CCN(C(=O)C#CC(C)C)CC1 ZINC000827489581 587382711 /nfs/dbraw/zinc/38/27/11/587382711.db2.gz SMCZTZNRZUTQFO-UHFFFAOYSA-N 1 2 238.331 0.436 20 30 BCEDLO NC(CCO)=[NH+]OCc1ccc(Cl)nc1 ZINC000121369143 587418567 /nfs/dbraw/zinc/41/85/67/587418567.db2.gz ODCKOGQPDYYMCK-UHFFFAOYSA-N 1 2 229.667 0.906 20 30 BCEDLO C[S@](=O)CC[N@@H+]1CCC[C@@](C)(C#N)C1 ZINC000828217688 587424344 /nfs/dbraw/zinc/42/43/44/587424344.db2.gz KHWWQCJPZROMAB-HZMBPMFUSA-N 1 2 214.334 0.991 20 30 BCEDLO C[S@](=O)CC[N@H+]1CCC[C@@](C)(C#N)C1 ZINC000828217688 587424345 /nfs/dbraw/zinc/42/43/45/587424345.db2.gz KHWWQCJPZROMAB-HZMBPMFUSA-N 1 2 214.334 0.991 20 30 BCEDLO CC[C@@H](C#N)C(=O)Nc1cc2n(n1)CC[N@H+](C)C2 ZINC000829391007 587495581 /nfs/dbraw/zinc/49/55/81/587495581.db2.gz IKNZFRZGZIXGER-VIFPVBQESA-N 1 2 247.302 0.817 20 30 BCEDLO CC[C@@H](C#N)C(=O)Nc1cc2n(n1)CC[N@@H+](C)C2 ZINC000829391007 587495583 /nfs/dbraw/zinc/49/55/83/587495583.db2.gz IKNZFRZGZIXGER-VIFPVBQESA-N 1 2 247.302 0.817 20 30 BCEDLO CC#CC(=O)Nc1cc2n(n1)CC[N@H+](C)C2 ZINC000829418035 587496851 /nfs/dbraw/zinc/49/68/51/587496851.db2.gz SZQFKNIAFLINFS-UHFFFAOYSA-N 1 2 218.260 0.290 20 30 BCEDLO CC#CC(=O)Nc1cc2n(n1)CC[N@@H+](C)C2 ZINC000829418035 587496852 /nfs/dbraw/zinc/49/68/52/587496852.db2.gz SZQFKNIAFLINFS-UHFFFAOYSA-N 1 2 218.260 0.290 20 30 BCEDLO C#CC[C@@H]1CCC[N@@H+](Cc2nnn(C)n2)C1 ZINC000829809836 587518502 /nfs/dbraw/zinc/51/85/02/587518502.db2.gz ISWRUKBVOGHOJU-SNVBAGLBSA-N 1 2 219.292 0.445 20 30 BCEDLO C#CC[C@@H]1CCC[N@H+](Cc2nnn(C)n2)C1 ZINC000829809836 587518503 /nfs/dbraw/zinc/51/85/03/587518503.db2.gz ISWRUKBVOGHOJU-SNVBAGLBSA-N 1 2 219.292 0.445 20 30 BCEDLO C#CC[C@H]1CCC[N@@H+](Cc2nnn(C)n2)C1 ZINC000829809835 587518505 /nfs/dbraw/zinc/51/85/05/587518505.db2.gz ISWRUKBVOGHOJU-JTQLQIEISA-N 1 2 219.292 0.445 20 30 BCEDLO C#CC[C@H]1CCC[N@H+](Cc2nnn(C)n2)C1 ZINC000829809835 587518506 /nfs/dbraw/zinc/51/85/06/587518506.db2.gz ISWRUKBVOGHOJU-JTQLQIEISA-N 1 2 219.292 0.445 20 30 BCEDLO C=C[C@@H](O)C(=O)N1CCC[C@@H]1c1[nH]cc[nH+]1 ZINC000831607402 587623026 /nfs/dbraw/zinc/62/30/26/587623026.db2.gz NIXZPPXZJHOZNZ-RKDXNWHRSA-N 1 2 221.260 0.620 20 30 BCEDLO CC(C)(C#N)CNC(=O)Cc1[nH]cc[nH+]1 ZINC000831952205 587638527 /nfs/dbraw/zinc/63/85/27/587638527.db2.gz PUNLUYYOXVUTHI-UHFFFAOYSA-N 1 2 206.249 0.618 20 30 BCEDLO CC(C)C#CC(=O)N[C@H]1CCn2cc[nH+]c2C1 ZINC000832517248 587664352 /nfs/dbraw/zinc/66/43/52/587664352.db2.gz GMIWBFSSYMFDAY-NSHDSACASA-N 1 2 231.299 0.974 20 30 BCEDLO C#C[C@@H](CCC)NC(=O)Cc1[nH]cc[nH+]1 ZINC000834363869 587752982 /nfs/dbraw/zinc/75/29/82/587752982.db2.gz NITLXUDBALVPDU-VIFPVBQESA-N 1 2 205.261 0.870 20 30 BCEDLO C[C@H](N[NH+]=Cc1cnc(N)nc1)C(F)(F)F ZINC000834998923 587776716 /nfs/dbraw/zinc/77/67/16/587776716.db2.gz YUEFOUPRRGKAHU-YFKPBYRVSA-N 1 2 233.197 0.933 20 30 BCEDLO COC(=O)c1ccc(CO[NH+]=C(N)CCO)o1 ZINC000121416526 587807187 /nfs/dbraw/zinc/80/71/87/587807187.db2.gz TTXCVBZNFRDSCF-UHFFFAOYSA-N 1 2 242.231 0.237 20 30 BCEDLO CCOc1cccc(CO[NH+]=C(N)CCO)n1 ZINC000121426895 587810599 /nfs/dbraw/zinc/81/05/99/587810599.db2.gz XVJUTGMASLYSEM-UHFFFAOYSA-N 1 2 239.275 0.652 20 30 BCEDLO C=C(C)CON=C(N)C[NH+]1CCSCC1 ZINC000121438762 587817679 /nfs/dbraw/zinc/81/76/79/587817679.db2.gz RAECQDHEJKPYOE-UHFFFAOYSA-N 1 2 229.349 0.900 20 30 BCEDLO C[C@H]1C[N@H+](CCNC(=O)C#CC2CC2)CCO1 ZINC000837383639 587870064 /nfs/dbraw/zinc/87/00/64/587870064.db2.gz ONTFGOGFXCXEJD-NSHDSACASA-N 1 2 236.315 0.237 20 30 BCEDLO C[C@H]1C[N@@H+](CCNC(=O)C#CC2CC2)CCO1 ZINC000837383639 587870066 /nfs/dbraw/zinc/87/00/66/587870066.db2.gz ONTFGOGFXCXEJD-NSHDSACASA-N 1 2 236.315 0.237 20 30 BCEDLO CC(C)(CN=Nc1ccncn1)[NH+]1CCOCC1 ZINC000841641714 587965651 /nfs/dbraw/zinc/96/56/51/587965651.db2.gz SMZCDZYGTKDJRP-UHFFFAOYSA-N 1 2 249.318 0.985 20 30 BCEDLO COC(=O)C[N@H+](C)C[C@@H](O)c1cccc(C#N)c1 ZINC000842147325 588003338 /nfs/dbraw/zinc/00/33/38/588003338.db2.gz KEFXTNDOHWIYOE-GFCCVEGCSA-N 1 2 248.282 0.696 20 30 BCEDLO COC(=O)C[N@@H+](C)C[C@@H](O)c1cccc(C#N)c1 ZINC000842147325 588003340 /nfs/dbraw/zinc/00/33/40/588003340.db2.gz KEFXTNDOHWIYOE-GFCCVEGCSA-N 1 2 248.282 0.696 20 30 BCEDLO CCOCCON=Cc1c[nH+]c(N)nc1N ZINC000842529765 588031419 /nfs/dbraw/zinc/03/14/19/588031419.db2.gz JNJAOPGYTORPAB-UHFFFAOYSA-N 1 2 225.252 0.028 20 30 BCEDLO Nc1nc(N)c(C=NOCC(F)F)c[nH+]1 ZINC000842529701 588033810 /nfs/dbraw/zinc/03/38/10/588033810.db2.gz HLMVJCMLEXFGBO-UHFFFAOYSA-N 1 2 217.179 0.257 20 30 BCEDLO C#CC1CC[NH+](Cn2cc(C(=O)OC)nn2)CC1 ZINC000842633384 588047114 /nfs/dbraw/zinc/04/71/14/588047114.db2.gz GHHTVHHSBYZBEA-UHFFFAOYSA-N 1 2 248.286 0.367 20 30 BCEDLO N#CCC[NH2+][C@H]1COc2ccccc2[C@H]1O ZINC000843118447 588082604 /nfs/dbraw/zinc/08/26/04/588082604.db2.gz ZFFMBQSDADDYHD-CMPLNLGQSA-N 1 2 218.256 0.984 20 30 BCEDLO C#CCCCNC(=O)[C@@H]1CCc2c[nH+]cn2C1 ZINC000844134945 588169371 /nfs/dbraw/zinc/16/93/71/588169371.db2.gz QGQAIEQXPYNQIX-LLVKDONJSA-N 1 2 231.299 0.975 20 30 BCEDLO C#CC[NH+](CC#C)C[C@H]1CN(C2CC2)C(=O)O1 ZINC000844300645 588182252 /nfs/dbraw/zinc/18/22/52/588182252.db2.gz MPWZXYGVWDSWJO-LBPRGKRZSA-N 1 2 232.283 0.538 20 30 BCEDLO C#CC[N@@H+](CC#CC)C[C@@H]1CN(C2CC2)C(=O)O1 ZINC000844300881 588182367 /nfs/dbraw/zinc/18/23/67/588182367.db2.gz QVLRUVVHWLGTAK-CYBMUJFWSA-N 1 2 246.310 0.928 20 30 BCEDLO C#CC[N@H+](CC#CC)C[C@@H]1CN(C2CC2)C(=O)O1 ZINC000844300881 588182368 /nfs/dbraw/zinc/18/23/68/588182368.db2.gz QVLRUVVHWLGTAK-CYBMUJFWSA-N 1 2 246.310 0.928 20 30 BCEDLO CO[C@H](C)CC(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000844527963 588200645 /nfs/dbraw/zinc/20/06/45/588200645.db2.gz DTUCDXSZSCGNHF-MWLCHTKSSA-N 1 2 227.308 0.371 20 30 BCEDLO COC[C@@H](C#N)OC(=O)C[C@H](C)n1cc[nH+]c1 ZINC000845285184 588225846 /nfs/dbraw/zinc/22/58/46/588225846.db2.gz PVPXQVPSMHQSDH-VHSXEESVSA-N 1 2 237.259 0.916 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)Cc2cc(C)no2)CC1 ZINC000845501411 588231267 /nfs/dbraw/zinc/23/12/67/588231267.db2.gz TWUNLXBXSYJGII-UHFFFAOYSA-N 1 2 247.298 0.303 20 30 BCEDLO C=C(C)CONC(=O)NCCc1cn(C)c[nH+]1 ZINC000845611657 588236044 /nfs/dbraw/zinc/23/60/44/588236044.db2.gz NEGQRDGCTFBKDP-UHFFFAOYSA-N 1 2 238.291 0.770 20 30 BCEDLO C#CCC[C@@H](O)CNC(=O)C[C@@H](C)n1cc[nH+]c1 ZINC000846066130 588255315 /nfs/dbraw/zinc/25/53/15/588255315.db2.gz ZDTONQKQPKYHJC-VXGBXAGGSA-N 1 2 249.314 0.725 20 30 BCEDLO C=C[C@@H](C)ONC(=O)Cc1c[nH+]cn1C ZINC000846551273 588275709 /nfs/dbraw/zinc/27/57/09/588275709.db2.gz ZBHZJTWWTANAKU-MRVPVSSYSA-N 1 2 209.249 0.585 20 30 BCEDLO C[C@H](CC(=O)n1ncc(C#N)c1N)n1cc[nH+]c1 ZINC000846634147 588280233 /nfs/dbraw/zinc/28/02/33/588280233.db2.gz ZMICDHOCYUXRTP-MRVPVSSYSA-N 1 2 244.258 0.825 20 30 BCEDLO C[C@H](Cc1c[nH+]c[nH]1)C(=O)NC1=NO[C@@H](C)C1 ZINC000847624482 588319269 /nfs/dbraw/zinc/31/92/69/588319269.db2.gz RKQWFQQSABCJJX-SFYZADRCSA-N 1 2 236.275 0.827 20 30 BCEDLO C[C@H](Cc1c[nH]c[nH+]1)C(=O)NC1=NO[C@@H](C)C1 ZINC000847624482 588319271 /nfs/dbraw/zinc/31/92/71/588319271.db2.gz RKQWFQQSABCJJX-SFYZADRCSA-N 1 2 236.275 0.827 20 30 BCEDLO C#CCOCCNC(=O)[C@H](C)Cc1c[nH+]c[nH]1 ZINC000847719060 588327287 /nfs/dbraw/zinc/32/72/87/588327287.db2.gz IZZYKAXKLROGRJ-SNVBAGLBSA-N 1 2 235.287 0.354 20 30 BCEDLO C#CCOCCNC(=O)[C@H](C)Cc1c[nH]c[nH+]1 ZINC000847719060 588327289 /nfs/dbraw/zinc/32/72/89/588327289.db2.gz IZZYKAXKLROGRJ-SNVBAGLBSA-N 1 2 235.287 0.354 20 30 BCEDLO C#CC(=O)NCC1CC[NH+](CC(F)F)CC1 ZINC000848096454 588355783 /nfs/dbraw/zinc/35/57/83/588355783.db2.gz CYBHLGZLMYVRLU-UHFFFAOYSA-N 1 2 230.258 0.713 20 30 BCEDLO O=c1ccc(C=NNCCCn2cc[nH+]c2)c[nH]1 ZINC000848416170 588381404 /nfs/dbraw/zinc/38/14/04/588381404.db2.gz BDTZRMXKUGTCRX-UHFFFAOYSA-N 1 2 245.286 0.998 20 30 BCEDLO Cc1c[nH]nc1C=NNCCCn1cc[nH+]c1 ZINC000848416468 588381734 /nfs/dbraw/zinc/38/17/34/588381734.db2.gz MAYXMBYPJFUMSV-UHFFFAOYSA-N 1 2 232.291 0.928 20 30 BCEDLO C#CCOCCNc1nc[nH+]c(N)c1OC ZINC000848675511 588405015 /nfs/dbraw/zinc/40/50/15/588405015.db2.gz DBMUSKNANBQUIV-UHFFFAOYSA-N 1 2 222.248 0.129 20 30 BCEDLO C#CCOCCNc1[nH+]cnc(N)c1OC ZINC000848675511 588405016 /nfs/dbraw/zinc/40/50/16/588405016.db2.gz DBMUSKNANBQUIV-UHFFFAOYSA-N 1 2 222.248 0.129 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)C2=COCCC2)CC1 ZINC000107781560 588405635 /nfs/dbraw/zinc/40/56/35/588405635.db2.gz DKMXHAHJDVHXEZ-UHFFFAOYSA-N 1 2 234.299 0.458 20 30 BCEDLO C#CCC[C@@H](O)CNc1nc[nH+]c(C)c1OC ZINC000848696421 588406449 /nfs/dbraw/zinc/40/64/49/588406449.db2.gz IQEAKRRZWXITFS-SNVBAGLBSA-N 1 2 235.287 0.980 20 30 BCEDLO C#C[C@H]1CCCN(c2nc[nH+]c(N)c2OC)C1 ZINC000848752008 588411611 /nfs/dbraw/zinc/41/16/11/588411611.db2.gz ZOBAVYBHHFNRQL-VIFPVBQESA-N 1 2 232.287 0.917 20 30 BCEDLO C#C[C@H]1CCCN(c2[nH+]cnc(N)c2OC)C1 ZINC000848752008 588411612 /nfs/dbraw/zinc/41/16/12/588411612.db2.gz ZOBAVYBHHFNRQL-VIFPVBQESA-N 1 2 232.287 0.917 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)c2cncc(O)c2)CC1 ZINC000109042499 588514640 /nfs/dbraw/zinc/51/46/40/588514640.db2.gz LSWBGABQGBEIDC-UHFFFAOYSA-N 1 2 245.282 0.178 20 30 BCEDLO C#CCOCC[NH+]1CCN(C(=O)OCC)CC1 ZINC000851714667 588615962 /nfs/dbraw/zinc/61/59/62/588615962.db2.gz SKWWUSHBIDOVMU-UHFFFAOYSA-N 1 2 240.303 0.410 20 30 BCEDLO C#CCOCC[NH2+][C@](C)(CCC)C(=O)OC ZINC000851777265 588627011 /nfs/dbraw/zinc/62/70/11/588627011.db2.gz NFNSHLPIOOXGDR-GFCCVEGCSA-N 1 2 227.304 0.958 20 30 BCEDLO C#CCCS(=O)(=O)N[C@H](C)c1[nH+]ccn1C ZINC000851856406 588635499 /nfs/dbraw/zinc/63/54/99/588635499.db2.gz PVQWMNHXRLYUQI-SECBINFHSA-N 1 2 241.316 0.424 20 30 BCEDLO C#CCOCC[N@@H+]1CCc2cn[nH]c2C1 ZINC000851862678 588636398 /nfs/dbraw/zinc/63/63/98/588636398.db2.gz DFWXERWJYIVNQO-UHFFFAOYSA-N 1 2 205.261 0.418 20 30 BCEDLO C#CCOCC[N@H+]1CCc2cn[nH]c2C1 ZINC000851862678 588636399 /nfs/dbraw/zinc/63/63/99/588636399.db2.gz DFWXERWJYIVNQO-UHFFFAOYSA-N 1 2 205.261 0.418 20 30 BCEDLO C#CCOCC[N@@H+]1CCc2c[nH]nc2C1 ZINC000851862678 588636400 /nfs/dbraw/zinc/63/64/00/588636400.db2.gz DFWXERWJYIVNQO-UHFFFAOYSA-N 1 2 205.261 0.418 20 30 BCEDLO C#CCOCC[N@H+]1CCc2c[nH]nc2C1 ZINC000851862678 588636401 /nfs/dbraw/zinc/63/64/01/588636401.db2.gz DFWXERWJYIVNQO-UHFFFAOYSA-N 1 2 205.261 0.418 20 30 BCEDLO C#CCOCC[NH2+][C@@H](C)c1ncn(C)n1 ZINC000851965289 588645357 /nfs/dbraw/zinc/64/53/57/588645357.db2.gz PFOQWOCWKOYJKM-VIFPVBQESA-N 1 2 208.265 0.116 20 30 BCEDLO C#CCOCC[N@H+]1CCN(CC(C)C)C(=O)C1 ZINC000851958171 588648033 /nfs/dbraw/zinc/64/80/33/588648033.db2.gz XXKYAFQMFKFALW-UHFFFAOYSA-N 1 2 238.331 0.436 20 30 BCEDLO C#CCOCC[N@@H+]1CCN(CC(C)C)C(=O)C1 ZINC000851958171 588648034 /nfs/dbraw/zinc/64/80/34/588648034.db2.gz XXKYAFQMFKFALW-UHFFFAOYSA-N 1 2 238.331 0.436 20 30 BCEDLO C#CCOCC[N@@H+]1CCO[C@@H](C(F)F)C1 ZINC000852016594 588655571 /nfs/dbraw/zinc/65/55/71/588655571.db2.gz GLQLTRVDYDPLSO-SECBINFHSA-N 1 2 219.231 0.602 20 30 BCEDLO C#CCOCC[N@H+]1CCO[C@@H](C(F)F)C1 ZINC000852016594 588655572 /nfs/dbraw/zinc/65/55/72/588655572.db2.gz GLQLTRVDYDPLSO-SECBINFHSA-N 1 2 219.231 0.602 20 30 BCEDLO C[C@H](C#N)OCCN1CCn2c[nH+]cc2C1 ZINC000852066556 588659008 /nfs/dbraw/zinc/65/90/08/588659008.db2.gz RAXRRIJIEGZRNT-SNVBAGLBSA-N 1 2 220.276 0.627 20 30 BCEDLO C#C[C@@](C)(CC)[NH2+]Cc1nccc(N)n1 ZINC000852101110 588663254 /nfs/dbraw/zinc/66/32/54/588663254.db2.gz MEQIOAJLNUCMIM-NSHDSACASA-N 1 2 204.277 0.950 20 30 BCEDLO C#CCCCNC(=O)N(C)Cc1c[nH+]c[nH]1 ZINC000852154648 588668004 /nfs/dbraw/zinc/66/80/04/588668004.db2.gz UDPKBMVBLRVLJR-UHFFFAOYSA-N 1 2 220.276 0.965 20 30 BCEDLO C#CCCCNC(=O)N(C)Cc1c[nH]c[nH+]1 ZINC000852154648 588668005 /nfs/dbraw/zinc/66/80/05/588668005.db2.gz UDPKBMVBLRVLJR-UHFFFAOYSA-N 1 2 220.276 0.965 20 30 BCEDLO C=C(Cl)C[NH2+][C@H](CO)c1ccnn1C ZINC000852160492 588668286 /nfs/dbraw/zinc/66/82/86/588668286.db2.gz DMNVCIJPNGMEKS-MRVPVSSYSA-N 1 2 215.684 0.796 20 30 BCEDLO C#CC1CC[NH+](CCc2cnn[nH]2)CC1 ZINC000852205928 588671642 /nfs/dbraw/zinc/67/16/42/588671642.db2.gz WHTFVQKHFGWNEF-UHFFFAOYSA-N 1 2 204.277 0.692 20 30 BCEDLO C#C[C@@H]1CCC[N@@H+](CCc2cnn[nH]2)C1 ZINC000852215071 588673367 /nfs/dbraw/zinc/67/33/67/588673367.db2.gz CQZNTTULIXHCNG-SNVBAGLBSA-N 1 2 204.277 0.692 20 30 BCEDLO C=CC[N@@H+](CCS(C)(=O)=O)[C@@H](C)COC ZINC000852358364 588679002 /nfs/dbraw/zinc/67/90/02/588679002.db2.gz RBVOMGHRJYXLMN-JTQLQIEISA-N 1 2 235.349 0.554 20 30 BCEDLO C=CC[N@H+](CCS(C)(=O)=O)[C@@H](C)COC ZINC000852358364 588679003 /nfs/dbraw/zinc/67/90/03/588679003.db2.gz RBVOMGHRJYXLMN-JTQLQIEISA-N 1 2 235.349 0.554 20 30 BCEDLO C=CC[N@H+](Cc1cnn(C)n1)[C@H](C)COC ZINC000852356415 588679585 /nfs/dbraw/zinc/67/95/85/588679585.db2.gz DMNYEJPAARCYJL-SNVBAGLBSA-N 1 2 224.308 0.838 20 30 BCEDLO C=CC[N@@H+](Cc1cnn(C)n1)[C@H](C)COC ZINC000852356415 588679586 /nfs/dbraw/zinc/67/95/86/588679586.db2.gz DMNYEJPAARCYJL-SNVBAGLBSA-N 1 2 224.308 0.838 20 30 BCEDLO C#CCOCC[N@@H+]1CCO[C@@](C)(C(F)F)C1 ZINC000852783918 588702266 /nfs/dbraw/zinc/70/22/66/588702266.db2.gz YMIGJEOHGZGZAZ-LLVKDONJSA-N 1 2 233.258 0.992 20 30 BCEDLO C#CCOCC[N@H+]1CCO[C@@](C)(C(F)F)C1 ZINC000852783918 588702267 /nfs/dbraw/zinc/70/22/67/588702267.db2.gz YMIGJEOHGZGZAZ-LLVKDONJSA-N 1 2 233.258 0.992 20 30 BCEDLO CC(C)C#CC(=O)N1CCc2[nH]c[nH+]c2C1 ZINC000861763286 589177408 /nfs/dbraw/zinc/17/74/08/589177408.db2.gz NUYULEPHYSCPRW-UHFFFAOYSA-N 1 2 217.272 0.954 20 30 BCEDLO CC(C)C#CC(=O)N1CCc2[nH+]c[nH]c2C1 ZINC000861763286 589177409 /nfs/dbraw/zinc/17/74/09/589177409.db2.gz NUYULEPHYSCPRW-UHFFFAOYSA-N 1 2 217.272 0.954 20 30 BCEDLO C#CC[C@H](NCc1[nH]cc(C)[nH+]1)C(=O)OC ZINC000862390682 589208066 /nfs/dbraw/zinc/20/80/66/589208066.db2.gz AXJKIRGWGPSSPT-VIFPVBQESA-N 1 2 221.260 0.373 20 30 BCEDLO C#CCC(C)(C)C(=O)NC[C@@H]1COCC[N@H+]1C ZINC000862972172 589249932 /nfs/dbraw/zinc/24/99/32/589249932.db2.gz YVZAXFIUYIAYAE-LLVKDONJSA-N 1 2 238.331 0.483 20 30 BCEDLO C#CCC(C)(C)C(=O)NC[C@@H]1COCC[N@@H+]1C ZINC000862972172 589249934 /nfs/dbraw/zinc/24/99/34/589249934.db2.gz YVZAXFIUYIAYAE-LLVKDONJSA-N 1 2 238.331 0.483 20 30 BCEDLO C[N@@H+]1CCOC[C@H]1CNC(=O)C#CC(C)(C)C ZINC000862969259 589250289 /nfs/dbraw/zinc/25/02/89/589250289.db2.gz KRKLDHMTAPCJHV-LLVKDONJSA-N 1 2 238.331 0.483 20 30 BCEDLO C[N@H+]1CCOC[C@H]1CNC(=O)C#CC(C)(C)C ZINC000862969259 589250290 /nfs/dbraw/zinc/25/02/90/589250290.db2.gz KRKLDHMTAPCJHV-LLVKDONJSA-N 1 2 238.331 0.483 20 30 BCEDLO C#CC[C@H](COC)NC(=O)[C@@H](C)Cc1c[nH+]c[nH]1 ZINC000863807007 589320569 /nfs/dbraw/zinc/32/05/69/589320569.db2.gz WKLFYWSGCAGNBX-WDEREUQCSA-N 1 2 249.314 0.743 20 30 BCEDLO C#CC[C@H](COC)NC(=O)[C@@H](C)Cc1c[nH]c[nH+]1 ZINC000863807007 589320571 /nfs/dbraw/zinc/32/05/71/589320571.db2.gz WKLFYWSGCAGNBX-WDEREUQCSA-N 1 2 249.314 0.743 20 30 BCEDLO C#CC[C@@H](COC)NC(=O)C[C@@H](C)n1cc[nH+]c1 ZINC000863806914 589320614 /nfs/dbraw/zinc/32/06/14/589320614.db2.gz UWJSENYCBQSAEE-NEPJUHHUSA-N 1 2 249.314 0.989 20 30 BCEDLO C=CCN(CC=C)C(=O)[C@@H](O)c1c[nH+]c[nH]1 ZINC000864413609 589360130 /nfs/dbraw/zinc/36/01/30/589360130.db2.gz QVZGFOKLWMIHQW-JTQLQIEISA-N 1 2 221.260 0.644 20 30 BCEDLO CC[C@H](C#N)NC(=O)/C=C/C[NH+]1CCOCC1 ZINC000865083460 589408403 /nfs/dbraw/zinc/40/84/03/589408403.db2.gz XOIMLZUZWUJEJM-PGLGOXFNSA-N 1 2 237.303 0.293 20 30 BCEDLO C#CCNC(=S)N(C)Cc1[nH]cc[nH+]1 ZINC000865262143 589416651 /nfs/dbraw/zinc/41/66/51/589416651.db2.gz JFHGLUAOCLKMKV-UHFFFAOYSA-N 1 2 208.290 0.349 20 30 BCEDLO C=CCNC(=S)N(C)Cc1[nH]cc[nH+]1 ZINC000865262626 589416869 /nfs/dbraw/zinc/41/68/69/589416869.db2.gz SGASYRAKOIVEFH-UHFFFAOYSA-N 1 2 210.306 0.902 20 30 BCEDLO C#CCNC(=S)Nc1cc2n(n1)CC[N@@H+](C)C2 ZINC000865271593 589417626 /nfs/dbraw/zinc/41/76/26/589417626.db2.gz DOKRGDVFELUPSD-UHFFFAOYSA-N 1 2 249.343 0.248 20 30 BCEDLO C#CCNC(=S)Nc1cc2n(n1)CC[N@H+](C)C2 ZINC000865271593 589417628 /nfs/dbraw/zinc/41/76/28/589417628.db2.gz DOKRGDVFELUPSD-UHFFFAOYSA-N 1 2 249.343 0.248 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)CC2CSC2)CC1 ZINC000865796414 589462211 /nfs/dbraw/zinc/46/22/11/589462211.db2.gz UGUSDYIGFOTRHC-UHFFFAOYSA-N 1 2 238.356 0.517 20 30 BCEDLO N#CC1(NC(=O)/C=C\C[NH+]2CCOCC2)CC1 ZINC000865892165 589467413 /nfs/dbraw/zinc/46/74/13/589467413.db2.gz SFNGSOUHNZYJHP-UPHRSURJSA-N 1 2 235.287 0.047 20 30 BCEDLO C=CC[N@@H+](C)CC(=O)Nc1ccccc1C(N)=O ZINC000121231553 589518186 /nfs/dbraw/zinc/51/81/86/589518186.db2.gz WGWNGWJAJXRJCK-UHFFFAOYSA-N 1 2 247.298 0.842 20 30 BCEDLO C=CC[N@H+](C)CC(=O)Nc1ccccc1C(N)=O ZINC000121231553 589518188 /nfs/dbraw/zinc/51/81/88/589518188.db2.gz WGWNGWJAJXRJCK-UHFFFAOYSA-N 1 2 247.298 0.842 20 30 BCEDLO C=CCN(C)C(=O)/C=C\C[NH+]1CCOCC1 ZINC000867530780 589524091 /nfs/dbraw/zinc/52/40/91/589524091.db2.gz DUDKHAPEMJSUNM-PLNGDYQASA-N 1 2 224.304 0.519 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N1CC[C@@H]1C(F)F ZINC000868603875 589567150 /nfs/dbraw/zinc/56/71/50/589567150.db2.gz IRJZLZCDZVPAQQ-ZJUUUORDSA-N 1 2 242.269 0.950 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N1CC[C@@H]1C(F)F ZINC000868603875 589567151 /nfs/dbraw/zinc/56/71/51/589567151.db2.gz IRJZLZCDZVPAQQ-ZJUUUORDSA-N 1 2 242.269 0.950 20 30 BCEDLO C=C(CC)CNC(=O)/C=C/C[NH+]1CCOCC1 ZINC000868790956 589577097 /nfs/dbraw/zinc/57/70/97/589577097.db2.gz FNQLPNSCYQXRTD-SNAWJCMRSA-N 1 2 238.331 0.957 20 30 BCEDLO C#CC1CCN(C(=O)[C@H](O)c2c[nH+]c[nH]2)CC1 ZINC000869084113 589586258 /nfs/dbraw/zinc/58/62/58/589586258.db2.gz XBAVXGDAAQPQOO-LLVKDONJSA-N 1 2 233.271 0.315 20 30 BCEDLO C#CC[N@@H+](CCS(C)(=O)=O)C(C)C ZINC000122421267 589589169 /nfs/dbraw/zinc/58/91/69/589589169.db2.gz DTLVDKCWVINBJE-UHFFFAOYSA-N 1 2 203.307 0.375 20 30 BCEDLO C#CC[N@H+](CCS(C)(=O)=O)C(C)C ZINC000122421267 589589170 /nfs/dbraw/zinc/58/91/70/589589170.db2.gz DTLVDKCWVINBJE-UHFFFAOYSA-N 1 2 203.307 0.375 20 30 BCEDLO C=C(C)CONC(=O)/C=C\C[NH+]1CCOCC1 ZINC000869154282 589590786 /nfs/dbraw/zinc/59/07/86/589590786.db2.gz QCOZVIBJAXHKNO-ARJAWSKDSA-N 1 2 240.303 0.499 20 30 BCEDLO C=CC[C@@H]1CCN(C(=O)[C@H](O)c2c[nH+]c[nH]2)C1 ZINC000869395360 589603266 /nfs/dbraw/zinc/60/32/66/589603266.db2.gz WJLKDYGQRSPJIT-MWLCHTKSSA-N 1 2 235.287 0.868 20 30 BCEDLO N#CCC[NH+]1CC(CNC(=O)C(F)(F)F)C1 ZINC000871992366 589854321 /nfs/dbraw/zinc/85/43/21/589854321.db2.gz XRVOSICACZONHE-UHFFFAOYSA-N 1 2 235.209 0.510 20 30 BCEDLO COCCON=Cc1c[nH]c2nc[nH+]cc12 ZINC000872355774 589917755 /nfs/dbraw/zinc/91/77/55/589917755.db2.gz ODYPBJDEWHTFJY-UHFFFAOYSA-N 1 2 220.232 0.906 20 30 BCEDLO C[C@@H](C#N)CNN=Cc1c[nH]c2nc[nH+]cc12 ZINC000872358842 589918805 /nfs/dbraw/zinc/91/88/05/589918805.db2.gz YKHGOBCLCRBQIW-QMMMGPOBSA-N 1 2 228.259 0.993 20 30 BCEDLO CC(N=Nc1cnn(C)c1)c1cn(C)c[nH+]1 ZINC000872369217 589922477 /nfs/dbraw/zinc/92/24/77/589922477.db2.gz FDCRUOOBWLECII-UHFFFAOYSA-N 1 2 218.264 0.990 20 30 BCEDLO COCCCNN=Cc1c[nH]c2nc[nH+]cc12 ZINC000872370004 589923358 /nfs/dbraw/zinc/92/33/58/589923358.db2.gz PPXVLQHDVHCLAY-UHFFFAOYSA-N 1 2 233.275 0.870 20 30 BCEDLO CC[C@H](O)CNN=Cc1c[nH]c2nc[nH+]cc12 ZINC000872374741 589925279 /nfs/dbraw/zinc/92/52/79/589925279.db2.gz IEFOGKDEQHJUIQ-VIFPVBQESA-N 1 2 233.275 0.604 20 30 BCEDLO OC[C@@H]1CCCN1N=Cc1c[nH]c2nc[nH+]cc12 ZINC000872385963 589929753 /nfs/dbraw/zinc/92/97/53/589929753.db2.gz VWUAQYOQYILEET-JTQLQIEISA-N 1 2 245.286 0.700 20 30 BCEDLO CC(C)(O)CNN=Cc1c[nH]c2nc[nH+]cc12 ZINC000872392366 589931593 /nfs/dbraw/zinc/93/15/93/589931593.db2.gz ZDZGORJEYPPQAR-UHFFFAOYSA-N 1 2 233.275 0.604 20 30 BCEDLO CCNc1ccccc1C=[NH+]NC1=NCC(=O)N1 ZINC000872394503 589932129 /nfs/dbraw/zinc/93/21/29/589932129.db2.gz WAUQNAGIGOBHLO-UHFFFAOYSA-N 1 2 245.286 0.528 20 30 BCEDLO C[N@@H+](Cn1cnnc1)[C@H]1CCC[C@@H]1C#N ZINC000872683454 589961202 /nfs/dbraw/zinc/96/12/02/589961202.db2.gz DPUXWHRCVGAMPP-ZJUUUORDSA-N 1 2 205.265 0.860 20 30 BCEDLO C[N@H+](Cn1cnnc1)[C@H]1CCC[C@@H]1C#N ZINC000872683454 589961201 /nfs/dbraw/zinc/96/12/01/589961201.db2.gz DPUXWHRCVGAMPP-ZJUUUORDSA-N 1 2 205.265 0.860 20 30 BCEDLO N#C[C@H](NC(=O)[C@@H]1C[C@H]1c1c[nH+]c[nH]1)C1CC1 ZINC000874447376 590111409 /nfs/dbraw/zinc/11/14/09/590111409.db2.gz BSNDVFJFZJSYFR-BBBLOLIVSA-N 1 2 230.271 0.932 20 30 BCEDLO N#C[C@H](NC(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1)C1CC1 ZINC000874447376 590111411 /nfs/dbraw/zinc/11/14/11/590111411.db2.gz BSNDVFJFZJSYFR-BBBLOLIVSA-N 1 2 230.271 0.932 20 30 BCEDLO C#CCCCCNC(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000875371067 590163408 /nfs/dbraw/zinc/16/34/08/590163408.db2.gz ARFOBWVXTWFWPP-LLVKDONJSA-N 1 2 246.314 0.911 20 30 BCEDLO C#C[C@H](CC)NC(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000875593771 590166120 /nfs/dbraw/zinc/16/61/20/590166120.db2.gz IEPMBKHVDLFOSJ-ZJUUUORDSA-N 1 2 232.287 0.519 20 30 BCEDLO C=C[C@H](C)ONC(=O)NC[C@@H]1COCC[N@@H+]1C ZINC000875699970 590168811 /nfs/dbraw/zinc/16/88/11/590168811.db2.gz YBVOMSULWRPCCH-VHSXEESVSA-N 1 2 243.307 0.122 20 30 BCEDLO C=C[C@H](C)ONC(=O)NC[C@@H]1COCC[N@H+]1C ZINC000875699970 590168812 /nfs/dbraw/zinc/16/88/12/590168812.db2.gz YBVOMSULWRPCCH-VHSXEESVSA-N 1 2 243.307 0.122 20 30 BCEDLO C[C@@H]([NH2+]Cc1cc(C#N)cnc1Cl)C(N)=O ZINC000877480740 590336687 /nfs/dbraw/zinc/33/66/87/590336687.db2.gz GSWKZELFXHJZMK-ZCFIWIBFSA-N 1 2 238.678 0.570 20 30 BCEDLO C#C[C@H](C)[N@H+](C)Cc1ccc(S(N)(=O)=O)o1 ZINC000877480245 590336946 /nfs/dbraw/zinc/33/69/46/590336946.db2.gz OVERDOSWFZTMIH-QMMMGPOBSA-N 1 2 242.300 0.381 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)Cc1ccc(S(N)(=O)=O)o1 ZINC000877480245 590336947 /nfs/dbraw/zinc/33/69/47/590336947.db2.gz OVERDOSWFZTMIH-QMMMGPOBSA-N 1 2 242.300 0.381 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)Cc1cn(C[C@@H]2CCOC2)nn1 ZINC000877479501 590337369 /nfs/dbraw/zinc/33/73/69/590337369.db2.gz DLALAPXHMZJALC-NEPJUHHUSA-N 1 2 248.330 0.768 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)Cc1cn(C[C@@H]2CCOC2)nn1 ZINC000877479501 590337371 /nfs/dbraw/zinc/33/73/71/590337371.db2.gz DLALAPXHMZJALC-NEPJUHHUSA-N 1 2 248.330 0.768 20 30 BCEDLO C#CC[C@@H]([NH2+]CC1CC(OCC)C1)C(=O)OC ZINC000877583057 590366729 /nfs/dbraw/zinc/36/67/29/590366729.db2.gz KYYCGBGFTPTJAR-HTAVTVPLSA-N 1 2 239.315 0.956 20 30 BCEDLO C#CC[C@H]([NH2+]CC1CC(OCC)C1)C(=O)OC ZINC000877583058 590367103 /nfs/dbraw/zinc/36/71/03/590367103.db2.gz KYYCGBGFTPTJAR-MCIGGMRASA-N 1 2 239.315 0.956 20 30 BCEDLO C#CC[C@@H]([NH2+]C[C@@H](OC)C1CC1)C(=O)OC ZINC000877582791 590367130 /nfs/dbraw/zinc/36/71/30/590367130.db2.gz HPWVRRPYYVGICS-GHMZBOCLSA-N 1 2 225.288 0.566 20 30 BCEDLO C#CC[C@H]([NH2+]C[C@@H](OC)C1CC1)C(=O)OC ZINC000877582794 590367282 /nfs/dbraw/zinc/36/72/82/590367282.db2.gz HPWVRRPYYVGICS-WDEREUQCSA-N 1 2 225.288 0.566 20 30 BCEDLO C#CC[C@@H]([NH2+]CCC1CCOCC1)C(=O)OC ZINC000877582711 590367294 /nfs/dbraw/zinc/36/72/94/590367294.db2.gz FTGLWXXYCCTNIC-GFCCVEGCSA-N 1 2 239.315 0.958 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CCC[C@@H]1CCO1 ZINC000877585527 590368124 /nfs/dbraw/zinc/36/81/24/590368124.db2.gz IUSGVXITIXICBY-VXGBXAGGSA-N 1 2 209.289 0.890 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CCC[C@@H]1CCO1 ZINC000877585527 590368127 /nfs/dbraw/zinc/36/81/27/590368127.db2.gz IUSGVXITIXICBY-VXGBXAGGSA-N 1 2 209.289 0.890 20 30 BCEDLO COC[C@H](C)C[N@@H+](CC#N)CCC(=O)OC ZINC000877710508 590397910 /nfs/dbraw/zinc/39/79/10/590397910.db2.gz MWYMJYRAZVVPJJ-SNVBAGLBSA-N 1 2 228.292 0.658 20 30 BCEDLO COC[C@H](C)C[N@H+](CC#N)CCC(=O)OC ZINC000877710508 590397913 /nfs/dbraw/zinc/39/79/13/590397913.db2.gz MWYMJYRAZVVPJJ-SNVBAGLBSA-N 1 2 228.292 0.658 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@@H+]1CCO[C@@H](C)C1 ZINC000877896398 590441934 /nfs/dbraw/zinc/44/19/34/590441934.db2.gz ZFFISXCTCAVOIS-UWVGGRQHSA-N 1 2 213.277 0.825 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@H+]1CCO[C@@H](C)C1 ZINC000877896398 590441935 /nfs/dbraw/zinc/44/19/35/590441935.db2.gz ZFFISXCTCAVOIS-UWVGGRQHSA-N 1 2 213.277 0.825 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@@H+](CC)CC(=O)NCC ZINC000877920459 590447127 /nfs/dbraw/zinc/44/71/27/590447127.db2.gz NZHFFGRYLUPCSP-SNVBAGLBSA-N 1 2 242.319 0.562 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@H+](CC)CC(=O)NCC ZINC000877920459 590447128 /nfs/dbraw/zinc/44/71/28/590447128.db2.gz NZHFFGRYLUPCSP-SNVBAGLBSA-N 1 2 242.319 0.562 20 30 BCEDLO C=CC[C@H]([NH2+]CCn1cccn1)C(=O)OC ZINC000878079481 590488038 /nfs/dbraw/zinc/48/80/38/590488038.db2.gz VZPQMHQJUPEHHX-JTQLQIEISA-N 1 2 223.276 0.590 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@H+](C)[C@@H]1CCN(C)C1=O ZINC000878120930 590499021 /nfs/dbraw/zinc/49/90/21/590499021.db2.gz PPHNVGOKWAEMHM-NXEZZACHSA-N 1 2 240.303 0.267 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@@H+](C)[C@@H]1CCN(C)C1=O ZINC000878120930 590499023 /nfs/dbraw/zinc/49/90/23/590499023.db2.gz PPHNVGOKWAEMHM-NXEZZACHSA-N 1 2 240.303 0.267 20 30 BCEDLO C=CC[C@@H](C)N1CC[NH+](CC[S@](C)=O)CC1 ZINC000878254940 590527447 /nfs/dbraw/zinc/52/74/47/590527447.db2.gz KCLOPXHCAQJXMA-WBMJQRKESA-N 1 2 244.404 0.947 20 30 BCEDLO C=CC[C@@H](C)[N@@H+]1CCn2c(n[nH]c2=O)C1 ZINC000878432377 590566271 /nfs/dbraw/zinc/56/62/71/590566271.db2.gz COECFMQFWJDVHY-MRVPVSSYSA-N 1 2 208.265 0.764 20 30 BCEDLO C=CC[C@@H](C)[N@H+]1CCn2c(n[nH]c2=O)C1 ZINC000878432377 590566272 /nfs/dbraw/zinc/56/62/72/590566272.db2.gz COECFMQFWJDVHY-MRVPVSSYSA-N 1 2 208.265 0.764 20 30 BCEDLO C=CC[C@@H](C)[N@@H+]1CCN2C(=O)N=NC2C1 ZINC000878432377 590566275 /nfs/dbraw/zinc/56/62/75/590566275.db2.gz COECFMQFWJDVHY-MRVPVSSYSA-N 1 2 208.265 0.764 20 30 BCEDLO C=CC[C@@H](C)[N@H+]1CCN2C(=O)N=NC2C1 ZINC000878432377 590566276 /nfs/dbraw/zinc/56/62/76/590566276.db2.gz COECFMQFWJDVHY-MRVPVSSYSA-N 1 2 208.265 0.764 20 30 BCEDLO C=CC[N@H+](CCC#N)CCn1cnnn1 ZINC000878639667 590599679 /nfs/dbraw/zinc/59/96/79/590599679.db2.gz QLPUOEDVBZTTSZ-UHFFFAOYSA-N 1 2 206.253 0.075 20 30 BCEDLO C=CC[N@@H+](CCC#N)CCn1cnnn1 ZINC000878639667 590599681 /nfs/dbraw/zinc/59/96/81/590599681.db2.gz QLPUOEDVBZTTSZ-UHFFFAOYSA-N 1 2 206.253 0.075 20 30 BCEDLO C=CC[N@@H+](CCC#N)C[C@H](O)CC(C)(C)O ZINC000878639765 590599852 /nfs/dbraw/zinc/59/98/52/590599852.db2.gz UMGMTRJIAVLEMV-LLVKDONJSA-N 1 2 226.320 0.910 20 30 BCEDLO C=CC[N@H+](CCC#N)C[C@H](O)CC(C)(C)O ZINC000878639765 590599853 /nfs/dbraw/zinc/59/98/53/590599853.db2.gz UMGMTRJIAVLEMV-LLVKDONJSA-N 1 2 226.320 0.910 20 30 BCEDLO Cn1nnnc1CC[N@H+](C)CC(C)(C)C#N ZINC000878651000 590601625 /nfs/dbraw/zinc/60/16/25/590601625.db2.gz SAOURHVUYIQBRC-UHFFFAOYSA-N 1 2 222.296 0.234 20 30 BCEDLO Cn1nnnc1CC[N@@H+](C)CC(C)(C)C#N ZINC000878651000 590601626 /nfs/dbraw/zinc/60/16/26/590601626.db2.gz SAOURHVUYIQBRC-UHFFFAOYSA-N 1 2 222.296 0.234 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@@H+]1CC[C@H](NC(C)=O)C1 ZINC000878720576 590616184 /nfs/dbraw/zinc/61/61/84/590616184.db2.gz NGUIOJLGPURXJO-WDEREUQCSA-N 1 2 240.303 0.315 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@H+]1CC[C@H](NC(C)=O)C1 ZINC000878720576 590616185 /nfs/dbraw/zinc/61/61/85/590616185.db2.gz NGUIOJLGPURXJO-WDEREUQCSA-N 1 2 240.303 0.315 20 30 BCEDLO C#CCN(Cc1[nH+]ccn1C)C1CSC1 ZINC000878910770 590647625 /nfs/dbraw/zinc/64/76/25/590647625.db2.gz TZVGPHYBOGITKT-UHFFFAOYSA-N 1 2 221.329 0.971 20 30 BCEDLO C#CC[N@@H+](CCN(C#N)CC)C1CSC1 ZINC000878909721 590647632 /nfs/dbraw/zinc/64/76/32/590647632.db2.gz AXCSCBDCOTVZQB-UHFFFAOYSA-N 1 2 223.345 0.840 20 30 BCEDLO C#CC[N@H+](CCN(C#N)CC)C1CSC1 ZINC000878909721 590647634 /nfs/dbraw/zinc/64/76/34/590647634.db2.gz AXCSCBDCOTVZQB-UHFFFAOYSA-N 1 2 223.345 0.840 20 30 BCEDLO C#CC[N@@H+](CC(=O)NCC1CC1)C1CSC1 ZINC000878911010 590648412 /nfs/dbraw/zinc/64/84/12/590648412.db2.gz DAKPKIYOORGLCY-UHFFFAOYSA-N 1 2 238.356 0.563 20 30 BCEDLO C#CC[N@H+](CC(=O)NCC1CC1)C1CSC1 ZINC000878911010 590648414 /nfs/dbraw/zinc/64/84/14/590648414.db2.gz DAKPKIYOORGLCY-UHFFFAOYSA-N 1 2 238.356 0.563 20 30 BCEDLO C#CC[N@@H+](Cc1cnn(C)c1)C1CSC1 ZINC000878912798 590648647 /nfs/dbraw/zinc/64/86/47/590648647.db2.gz PXGTTZYMXUQPEF-UHFFFAOYSA-N 1 2 221.329 0.971 20 30 BCEDLO C#CC[N@H+](Cc1cnn(C)c1)C1CSC1 ZINC000878912798 590648650 /nfs/dbraw/zinc/64/86/50/590648650.db2.gz PXGTTZYMXUQPEF-UHFFFAOYSA-N 1 2 221.329 0.971 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@H+](C)C[C@H]1COCCO1 ZINC000878934660 590655291 /nfs/dbraw/zinc/65/52/91/590655291.db2.gz PMSOXONBLUREEV-WDEREUQCSA-N 1 2 243.303 0.451 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@@H+](C)C[C@H]1COCCO1 ZINC000878934660 590655293 /nfs/dbraw/zinc/65/52/93/590655293.db2.gz PMSOXONBLUREEV-WDEREUQCSA-N 1 2 243.303 0.451 20 30 BCEDLO NC(COc1ccc(F)cc1)=[NH+]OCCCO ZINC000127425338 590656796 /nfs/dbraw/zinc/65/67/96/590656796.db2.gz OMKRXBRCXGTNJZ-UHFFFAOYSA-N 1 2 242.250 0.876 20 30 BCEDLO C#CC[C@H](CO)NC(=O)Nc1cc[nH+]c(C)c1 ZINC000879068790 590691687 /nfs/dbraw/zinc/69/16/87/590691687.db2.gz CGJXPCZULGJJEJ-LLVKDONJSA-N 1 2 233.271 0.318 20 30 BCEDLO C#CC[C@@H](CO)NC(=O)Nc1cc[nH+]cc1C ZINC000879072547 590692202 /nfs/dbraw/zinc/69/22/02/590692202.db2.gz DSBGJJNGLAKISA-JTQLQIEISA-N 1 2 233.271 0.318 20 30 BCEDLO C#CCNC(=O)C[N@@H+](C)[C@H]1CCC[C@H]1C#N ZINC000879307837 590733682 /nfs/dbraw/zinc/73/36/82/590733682.db2.gz FAEDQOUKGWTYJD-QWRGUYRKSA-N 1 2 219.288 0.360 20 30 BCEDLO C#CCNC(=O)C[N@H+](C)[C@H]1CCC[C@H]1C#N ZINC000879307837 590733685 /nfs/dbraw/zinc/73/36/85/590733685.db2.gz FAEDQOUKGWTYJD-QWRGUYRKSA-N 1 2 219.288 0.360 20 30 BCEDLO C[C@H](CCC#N)[NH+]1CCN([S@@](C)(=N)=O)CC1 ZINC000879948229 590895140 /nfs/dbraw/zinc/89/51/40/590895140.db2.gz KBXUUMWIVZTAJH-QLJPJBMISA-N 1 2 244.364 0.888 20 30 BCEDLO CCC#C[C@H](C)[N@H+](C)CCS(N)(=O)=O ZINC000880084816 590921366 /nfs/dbraw/zinc/92/13/66/590921366.db2.gz RBKRGYUGESTQNB-VIFPVBQESA-N 1 2 218.322 0.009 20 30 BCEDLO CCC#C[C@H](C)[N@@H+](C)CCS(N)(=O)=O ZINC000880084816 590921369 /nfs/dbraw/zinc/92/13/69/590921369.db2.gz RBKRGYUGESTQNB-VIFPVBQESA-N 1 2 218.322 0.009 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)c2cccc(C)n2)CC1 ZINC000128208445 590929775 /nfs/dbraw/zinc/92/97/75/590929775.db2.gz MNAZRTKOYOHLQT-UHFFFAOYSA-N 1 2 243.310 0.781 20 30 BCEDLO COC(=O)[C@]12CCC[C@H]1[N@H+](CC#N)CC2 ZINC000880179464 590950994 /nfs/dbraw/zinc/95/09/94/590950994.db2.gz HSYNQJLRYXAHHD-KOLCDFICSA-N 1 2 208.261 0.928 20 30 BCEDLO COC(=O)[C@]12CCC[C@H]1[N@@H+](CC#N)CC2 ZINC000880179464 590950996 /nfs/dbraw/zinc/95/09/96/590950996.db2.gz HSYNQJLRYXAHHD-KOLCDFICSA-N 1 2 208.261 0.928 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@@H](C)CC)CC1 ZINC000128281668 590961344 /nfs/dbraw/zinc/96/13/44/590961344.db2.gz RQLVZRMBODIKGZ-NSHDSACASA-N 1 2 208.305 0.810 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@H]2C[C@@H]2C)CC1 ZINC000128392352 591017978 /nfs/dbraw/zinc/01/79/78/591017978.db2.gz BZQFFXPKHOAHDY-QWRGUYRKSA-N 1 2 206.289 0.420 20 30 BCEDLO C#CCC1(O)CC[NH+](Cc2cnon2)CC1 ZINC000880482770 591055752 /nfs/dbraw/zinc/05/57/52/591055752.db2.gz QPXAKGXZLHKOBL-UHFFFAOYSA-N 1 2 221.260 0.420 20 30 BCEDLO C=C(Cl)C[N@H+]1CC[C@@](O)(C(=O)OC)C1 ZINC000880559918 591092679 /nfs/dbraw/zinc/09/26/79/591092679.db2.gz TTZCDCOLABHTBL-VIFPVBQESA-N 1 2 219.668 0.349 20 30 BCEDLO C=C(Cl)C[N@@H+]1CC[C@@](O)(C(=O)OC)C1 ZINC000880559918 591092682 /nfs/dbraw/zinc/09/26/82/591092682.db2.gz TTZCDCOLABHTBL-VIFPVBQESA-N 1 2 219.668 0.349 20 30 BCEDLO C=C[C@](C)(O)c1cn(CCn2cc[nH+]c2)nn1 ZINC000881345378 591194639 /nfs/dbraw/zinc/19/46/39/591194639.db2.gz PBXUAZDOQGMOIO-NSHDSACASA-N 1 2 233.275 0.568 20 30 BCEDLO C=C(Cl)Cn1cc([C@H]2COCC[NH2+]2)nn1 ZINC000881426332 591203348 /nfs/dbraw/zinc/20/33/48/591203348.db2.gz CLJIUEZDXSCMRA-SECBINFHSA-N 1 2 228.683 0.692 20 30 BCEDLO C#CC[NH+]1CCN(c2ncncc2C)CC1 ZINC000881785976 591271370 /nfs/dbraw/zinc/27/13/70/591271370.db2.gz ABHILDQJCRSACX-UHFFFAOYSA-N 1 2 216.288 0.540 20 30 BCEDLO C#CC1(F)CN(C(=O)[C@@H]2CCc3[nH+]ccn3C2)C1 ZINC000881937475 591279815 /nfs/dbraw/zinc/27/98/15/591279815.db2.gz CRUYICQXISPHGA-SNVBAGLBSA-N 1 2 247.273 0.629 20 30 BCEDLO C#CC1(F)CN(C(=O)[C@H]2CCc3c[nH+]cn3C2)C1 ZINC000881937767 591279834 /nfs/dbraw/zinc/27/98/34/591279834.db2.gz OOPQRCXJGGGBLK-JTQLQIEISA-N 1 2 247.273 0.629 20 30 BCEDLO C#C[C@@H](C)N(C)S(=O)(=O)CCn1cc[nH+]c1 ZINC000882132543 591303660 /nfs/dbraw/zinc/30/36/60/591303660.db2.gz GQEBCJCIAHOFJZ-SNVBAGLBSA-N 1 2 241.316 0.166 20 30 BCEDLO C=C(C)C[C@@H](CO)Nc1nc(C)[nH+]c(N)n1 ZINC000883005744 591506320 /nfs/dbraw/zinc/50/63/20/591506320.db2.gz XGHCOVMVSWLVBO-QMMMGPOBSA-N 1 2 223.280 0.501 20 30 BCEDLO C=C(C)C[C@@H](CO)Nc1nc(N)nc(C)[nH+]1 ZINC000883005744 591506324 /nfs/dbraw/zinc/50/63/24/591506324.db2.gz XGHCOVMVSWLVBO-QMMMGPOBSA-N 1 2 223.280 0.501 20 30 BCEDLO C=C(C)CN(CC)C(=O)[C@H](C)O[NH+]=C(N)CO ZINC000883010835 591510936 /nfs/dbraw/zinc/51/09/36/591510936.db2.gz CBOSUVFCQIBDGO-VIFPVBQESA-N 1 2 243.307 0.290 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)N(C)CCC ZINC000884070050 591843439 /nfs/dbraw/zinc/84/34/39/591843439.db2.gz XRQUNRDJCWXGJG-VIFPVBQESA-N 1 2 228.292 0.301 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)NC[C@@H]1C[C@@H]1C ZINC000884082850 591846340 /nfs/dbraw/zinc/84/63/40/591846340.db2.gz WWKHRSGYDZTFPH-GUBZILKMSA-N 1 2 240.303 0.205 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)N[C@@H]1C=CCC1 ZINC000884401279 591925782 /nfs/dbraw/zinc/92/57/82/591925782.db2.gz JYQHDWUQVWJWDI-ZJUUUORDSA-N 1 2 238.287 0.268 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)NC/C=C/C ZINC000884439665 591934396 /nfs/dbraw/zinc/93/43/96/591934396.db2.gz MEQHZMOJGWLYSN-SGRBOOSSSA-N 1 2 226.276 0.125 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)N[C@@H]1C[C@H]1CC ZINC000884441381 591934923 /nfs/dbraw/zinc/93/49/23/591934923.db2.gz GWOAZHLLPYCPHY-KXUCPTDWSA-N 1 2 240.303 0.348 20 30 BCEDLO COC(=O)[C@@H]1C[C@@H]1CNc1cc(C)[nH+]cc1C#N ZINC000884799816 592018303 /nfs/dbraw/zinc/01/83/03/592018303.db2.gz IXZDLRMJFCOWSR-MWLCHTKSSA-N 1 2 245.282 0.905 20 30 BCEDLO NC(CCO)=[NH+]OCc1noc2c1CCCC2 ZINC000136064792 592091774 /nfs/dbraw/zinc/09/17/74/592091774.db2.gz YYNPAWBSCFXGQT-UHFFFAOYSA-N 1 2 239.275 0.725 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1C[C@@H](O)CC1(C#N)CCC1 ZINC000886243032 592183739 /nfs/dbraw/zinc/18/37/39/592183739.db2.gz MNADYXUBJGVURR-OLZOCXBDSA-N 1 2 248.326 0.765 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1C[C@@H](O)CC1(C#N)CCC1 ZINC000886243032 592183742 /nfs/dbraw/zinc/18/37/42/592183742.db2.gz MNADYXUBJGVURR-OLZOCXBDSA-N 1 2 248.326 0.765 20 30 BCEDLO CN1CC[C@H](O[NH+]=C(N)Cc2cccnc2)C1=O ZINC000137639943 592206876 /nfs/dbraw/zinc/20/68/76/592206876.db2.gz QUIUUIZNWLVGOJ-JTQLQIEISA-N 1 2 248.286 0.144 20 30 BCEDLO N#CCCC[N@@H+]1CCCn2nncc2C1 ZINC000886452481 592226913 /nfs/dbraw/zinc/22/69/13/592226913.db2.gz DOYRNOOOBGLMGZ-UHFFFAOYSA-N 1 2 205.265 0.788 20 30 BCEDLO N#CCCC[N@H+]1CCCn2nncc2C1 ZINC000886452481 592226914 /nfs/dbraw/zinc/22/69/14/592226914.db2.gz DOYRNOOOBGLMGZ-UHFFFAOYSA-N 1 2 205.265 0.788 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@@H+]1CCCn2nncc2C1 ZINC000886452676 592227292 /nfs/dbraw/zinc/22/72/92/592227292.db2.gz KXQUQSJTOSRHTQ-SNVBAGLBSA-N 1 2 249.318 0.175 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@H+]1CCCn2nncc2C1 ZINC000886452676 592227293 /nfs/dbraw/zinc/22/72/93/592227293.db2.gz KXQUQSJTOSRHTQ-SNVBAGLBSA-N 1 2 249.318 0.175 20 30 BCEDLO CCn1c[nH+]c2c1CCN(C(=O)C=NOC)C2 ZINC000886613311 592275484 /nfs/dbraw/zinc/27/54/84/592275484.db2.gz MDZKBORLUKIGSS-UHFFFAOYSA-N 1 2 236.275 0.420 20 30 BCEDLO CCn1c[nH+]c2c1CCN(C(=O)[C@H](C)C#N)C2 ZINC000886621154 592277114 /nfs/dbraw/zinc/27/71/14/592277114.db2.gz CZAWKWOPODGXGM-SECBINFHSA-N 1 2 232.287 0.947 20 30 BCEDLO CC#CCC[N@H+]1CCSC[C@@H]1C(=O)OC ZINC000887075535 592435249 /nfs/dbraw/zinc/43/52/49/592435249.db2.gz HXXDRSRLPXNPGU-SNVBAGLBSA-N 1 2 227.329 0.990 20 30 BCEDLO CC#CCC[N@@H+]1CCSC[C@@H]1C(=O)OC ZINC000887075535 592435253 /nfs/dbraw/zinc/43/52/53/592435253.db2.gz HXXDRSRLPXNPGU-SNVBAGLBSA-N 1 2 227.329 0.990 20 30 BCEDLO C#CCOCC[N@H+]1CCSC[C@@H]1C(=O)OC ZINC000887079716 592437867 /nfs/dbraw/zinc/43/78/67/592437867.db2.gz XXTQHKGAKKFZBG-SNVBAGLBSA-N 1 2 243.328 0.227 20 30 BCEDLO C#CCOCC[N@@H+]1CCSC[C@@H]1C(=O)OC ZINC000887079716 592437868 /nfs/dbraw/zinc/43/78/68/592437868.db2.gz XXTQHKGAKKFZBG-SNVBAGLBSA-N 1 2 243.328 0.227 20 30 BCEDLO C#CCC1([NH2+]CC(=O)OC)CCOCC1 ZINC000887122387 592446449 /nfs/dbraw/zinc/44/64/49/592446449.db2.gz WBNXOKIEQGABNE-UHFFFAOYSA-N 1 2 211.261 0.322 20 30 BCEDLO CC[C@@H](C#N)C(=O)NCc1cn(C)c[nH+]1 ZINC000890105209 592680861 /nfs/dbraw/zinc/68/08/61/592680861.db2.gz ZFRQUCJNKUBEJN-QMMMGPOBSA-N 1 2 206.249 0.586 20 30 BCEDLO C#CC[N@H+]1CCCN(C(=O)C(C)(F)F)CC1 ZINC000980609496 635244692 /nfs/dbraw/zinc/24/46/92/635244692.db2.gz QKVRFIZOYMYBJP-UHFFFAOYSA-N 1 2 230.258 0.809 20 30 BCEDLO C#CC[N@@H+]1CCCN(C(=O)C(C)(F)F)CC1 ZINC000980609496 635244698 /nfs/dbraw/zinc/24/46/98/635244698.db2.gz QKVRFIZOYMYBJP-UHFFFAOYSA-N 1 2 230.258 0.809 20 30 BCEDLO N#C[C@H]1CCC[N@@H+](C[C@H]2CCC(=O)O2)C1 ZINC000932153811 635603601 /nfs/dbraw/zinc/60/36/01/635603601.db2.gz BUBFZDHKRCFECH-NXEZZACHSA-N 1 2 208.261 0.928 20 30 BCEDLO N#C[C@H]1CCC[N@H+](C[C@H]2CCC(=O)O2)C1 ZINC000932153811 635603604 /nfs/dbraw/zinc/60/36/04/635603604.db2.gz BUBFZDHKRCFECH-NXEZZACHSA-N 1 2 208.261 0.928 20 30 BCEDLO COC[C@@H]1COCC[N@@H+]1CCOCCC#N ZINC000933328799 631262070 /nfs/dbraw/zinc/26/20/70/631262070.db2.gz CUVUCBWZZCWQCF-LLVKDONJSA-N 1 2 228.292 0.264 20 30 BCEDLO COC[C@@H]1COCC[N@H+]1CCOCCC#N ZINC000933328799 631262071 /nfs/dbraw/zinc/26/20/71/631262071.db2.gz CUVUCBWZZCWQCF-LLVKDONJSA-N 1 2 228.292 0.264 20 30 BCEDLO Cc1nc(C#N)cc(NC[C@@H]2C[N@H+](C)CCO2)n1 ZINC000308343383 631296101 /nfs/dbraw/zinc/29/61/01/631296101.db2.gz SJETURBTTZTYDV-LLVKDONJSA-N 1 2 247.302 0.399 20 30 BCEDLO Cc1nc(C#N)cc(NC[C@@H]2C[N@@H+](C)CCO2)n1 ZINC000308343383 631296108 /nfs/dbraw/zinc/29/61/08/631296108.db2.gz SJETURBTTZTYDV-LLVKDONJSA-N 1 2 247.302 0.399 20 30 BCEDLO N#Cc1cncc(C[N@H+]2CC[C@H]2CO)c1 ZINC000934016743 631613815 /nfs/dbraw/zinc/61/38/15/631613815.db2.gz XCSLMTCHMHUDFI-NSHDSACASA-N 1 2 203.245 0.520 20 30 BCEDLO N#Cc1cncc(C[N@@H+]2CC[C@H]2CO)c1 ZINC000934016743 631613818 /nfs/dbraw/zinc/61/38/18/631613818.db2.gz XCSLMTCHMHUDFI-NSHDSACASA-N 1 2 203.245 0.520 20 30 BCEDLO C=CC[N@@H+]1CCO[C@@]2(CCN(C(C)=O)C2)C1 ZINC000972199037 631866832 /nfs/dbraw/zinc/86/68/32/631866832.db2.gz YPIQOAQWWIHGCN-LBPRGKRZSA-N 1 2 224.304 0.496 20 30 BCEDLO C=CC[N@H+]1CCO[C@@]2(CCN(C(C)=O)C2)C1 ZINC000972199037 631866837 /nfs/dbraw/zinc/86/68/37/631866837.db2.gz YPIQOAQWWIHGCN-LBPRGKRZSA-N 1 2 224.304 0.496 20 30 BCEDLO N#C[C@H]1CCCN(C(=O)Cn2cc[nH+]c2)C1 ZINC000309317704 631991401 /nfs/dbraw/zinc/99/14/01/631991401.db2.gz GJPVJFCORSBTDU-SNVBAGLBSA-N 1 2 218.260 0.645 20 30 BCEDLO Cc1ccccc1C(N)=[NH+]OCC(=O)NC1CC1 ZINC000047823533 635776441 /nfs/dbraw/zinc/77/64/41/635776441.db2.gz BGYLSAXYIHNRQA-UHFFFAOYSA-N 1 2 247.298 0.911 20 30 BCEDLO C#CC[N@H+]1CCCN(C(=O)c2oncc2C)CC1 ZINC000983530553 635881145 /nfs/dbraw/zinc/88/11/45/635881145.db2.gz KZLJPHJQCWANKZ-UHFFFAOYSA-N 1 2 247.298 0.764 20 30 BCEDLO C#CC[N@@H+]1CCCN(C(=O)c2oncc2C)CC1 ZINC000983530553 635881148 /nfs/dbraw/zinc/88/11/48/635881148.db2.gz KZLJPHJQCWANKZ-UHFFFAOYSA-N 1 2 247.298 0.764 20 30 BCEDLO CC#CCO[NH+]=C(N)Cc1cccnc1 ZINC000166034224 633105415 /nfs/dbraw/zinc/10/54/15/633105415.db2.gz NYHYTRLLGUSZOU-UHFFFAOYSA-N 1 2 203.245 0.936 20 30 BCEDLO Cc1ccc(CO[NH+]=C(N)CCO)c(C)n1 ZINC000186789223 634083292 /nfs/dbraw/zinc/08/32/92/634083292.db2.gz SLIUIWPLNXAKEQ-UHFFFAOYSA-N 1 2 223.276 0.870 20 30 BCEDLO C=C(C)CNC(=S)NCCn1cc[nH+]c1 ZINC000048040983 635800893 /nfs/dbraw/zinc/80/08/93/635800893.db2.gz KJUMSJLQQGDALX-UHFFFAOYSA-N 1 2 224.333 0.923 20 30 BCEDLO C#CCN(C(=O)[C@@H]1C[N@H+](C)CCO1)C(C)C ZINC000928627302 636226527 /nfs/dbraw/zinc/22/65/27/636226527.db2.gz QIXUWEAMZOBMBI-NSHDSACASA-N 1 2 224.304 0.187 20 30 BCEDLO C#CCN(C(=O)[C@@H]1C[N@@H+](C)CCO1)C(C)C ZINC000928627302 636226537 /nfs/dbraw/zinc/22/65/37/636226537.db2.gz QIXUWEAMZOBMBI-NSHDSACASA-N 1 2 224.304 0.187 20 30 BCEDLO C#CCO[C@H](C)C(=O)NCc1[nH]c(C)c(C)[nH+]1 ZINC000896910758 636253265 /nfs/dbraw/zinc/25/32/65/636253265.db2.gz WIHXSNDTDUTEIU-SNVBAGLBSA-N 1 2 235.287 0.681 20 30 BCEDLO C#CCC(C)(C)C(=O)N[C@@H](CO)c1c[nH+]cn1C ZINC000898888854 637062871 /nfs/dbraw/zinc/06/28/71/637062871.db2.gz MGOGTYRSUOCEOR-JTQLQIEISA-N 1 2 249.314 0.619 20 30 BCEDLO C#CC[N@H+](CN1C(=O)[C@@H]2CC[C@@H]2C1=O)C(C)C ZINC000905747810 637897322 /nfs/dbraw/zinc/89/73/22/637897322.db2.gz CYBODMYXFFACCV-PHIMTYICSA-N 1 2 234.299 0.683 20 30 BCEDLO C#CC[N@@H+](CN1C(=O)[C@@H]2CC[C@@H]2C1=O)C(C)C ZINC000905747810 637897324 /nfs/dbraw/zinc/89/73/24/637897324.db2.gz CYBODMYXFFACCV-PHIMTYICSA-N 1 2 234.299 0.683 20 30 BCEDLO C=CC[C@@H]([NH2+][C@H]1C[C@H](OC)C1)C(=O)OC ZINC000905775430 637907401 /nfs/dbraw/zinc/90/74/01/637907401.db2.gz XDLNPISLLXODTP-OPRDCNLKSA-N 1 2 213.277 0.871 20 30 BCEDLO C=CC[C@@H]([NH2+]CC[C@]1(O)CCOC1)C(=O)OC ZINC000905779026 637908865 /nfs/dbraw/zinc/90/88/65/637908865.db2.gz LPQJZTQINUHRBM-PWSUYJOCSA-N 1 2 243.303 0.235 20 30 BCEDLO C=CC[C@H]([NH2+]CC(C)(C)C(=O)NC)C(=O)OC ZINC000905768642 637923585 /nfs/dbraw/zinc/92/35/85/637923585.db2.gz UNDAOIDDHAMOPO-VIFPVBQESA-N 1 2 242.319 0.466 20 30 BCEDLO C=CC[C@@H](NCCc1cn(C)c[nH+]1)C(=O)OC ZINC000905772968 637929396 /nfs/dbraw/zinc/92/93/96/637929396.db2.gz RDVAZAZRKFORIO-LLVKDONJSA-N 1 2 237.303 0.670 20 30 BCEDLO C[N@H+](CCC#N)C[C@H](O)CN1CC[C@H]1C(F)F ZINC000905975279 637990884 /nfs/dbraw/zinc/99/08/84/637990884.db2.gz QAFQIKKDJRTAFR-UWVGGRQHSA-N 1 2 247.289 0.532 20 30 BCEDLO C[N@@H+](CCC#N)C[C@H](O)CN1CC[C@H]1C(F)F ZINC000905975279 637990890 /nfs/dbraw/zinc/99/08/90/637990890.db2.gz QAFQIKKDJRTAFR-UWVGGRQHSA-N 1 2 247.289 0.532 20 30 BCEDLO C[N@H+](CCC#N)C[C@@H](O)CN1CC[C@@H]1C(F)F ZINC000905975275 637992045 /nfs/dbraw/zinc/99/20/45/637992045.db2.gz QAFQIKKDJRTAFR-NXEZZACHSA-N 1 2 247.289 0.532 20 30 BCEDLO C[N@@H+](CCC#N)C[C@@H](O)CN1CC[C@@H]1C(F)F ZINC000905975275 637992053 /nfs/dbraw/zinc/99/20/53/637992053.db2.gz QAFQIKKDJRTAFR-NXEZZACHSA-N 1 2 247.289 0.532 20 30 BCEDLO C=CC[C@@H](CO)NC(=O)CNc1cccc[nH+]1 ZINC000907364871 638363981 /nfs/dbraw/zinc/36/39/81/638363981.db2.gz ZTKGHSFKJWRQGR-JTQLQIEISA-N 1 2 235.287 0.547 20 30 BCEDLO C#C[C@@H](C)NC(=O)/C=C(\C)C[NH+]1CCOCC1 ZINC000907491010 638391342 /nfs/dbraw/zinc/39/13/42/638391342.db2.gz GXDOKEVNMNIVKF-LMMOQWNQSA-N 1 2 236.315 0.403 20 30 BCEDLO CC1(C#N)CN(C(=O)Cc2c[nH+]c[nH]2)C1 ZINC000907930188 638506855 /nfs/dbraw/zinc/50/68/55/638506855.db2.gz MUTPQNDBLPVIIZ-UHFFFAOYSA-N 1 2 204.233 0.324 20 30 BCEDLO C=CCONC(=O)/C=C(\C)C[NH+]1CCOCC1 ZINC000909284369 639196135 /nfs/dbraw/zinc/19/61/35/639196135.db2.gz CWCDRCIWKIRWNH-PKNBQFBNSA-N 1 2 240.303 0.499 20 30 BCEDLO C[N@H+](Cc1cncc(C#N)c1)C(C)(C)C(N)=O ZINC000930596720 639816120 /nfs/dbraw/zinc/81/61/20/639816120.db2.gz NGKMHWQERNCGIZ-UHFFFAOYSA-N 1 2 232.287 0.649 20 30 BCEDLO C[N@@H+](Cc1cncc(C#N)c1)C(C)(C)C(N)=O ZINC000930596720 639816122 /nfs/dbraw/zinc/81/61/22/639816122.db2.gz NGKMHWQERNCGIZ-UHFFFAOYSA-N 1 2 232.287 0.649 20 30 BCEDLO CCCCCCC[NH+]1CC(S(N)(=O)=O)C1 ZINC000930731170 639881814 /nfs/dbraw/zinc/88/18/14/639881814.db2.gz YMRREANSGUVXGH-UHFFFAOYSA-N 1 2 234.365 0.930 20 30 BCEDLO N#CC[C@@H](O)C[N@@H+]1CCN2CC(F)(F)C[C@H]2C1 ZINC000930805624 639909145 /nfs/dbraw/zinc/90/91/45/639909145.db2.gz HEPUQABWXZGUPV-VHSXEESVSA-N 1 2 245.273 0.286 20 30 BCEDLO N#CC[C@@H](O)C[N@H+]1CCN2CC(F)(F)C[C@H]2C1 ZINC000930805624 639909152 /nfs/dbraw/zinc/90/91/52/639909152.db2.gz HEPUQABWXZGUPV-VHSXEESVSA-N 1 2 245.273 0.286 20 30 BCEDLO C#C[C@@H]1CCCN(C(=O)Cc2c[nH+]c[nH]2)C1 ZINC000912049872 639935833 /nfs/dbraw/zinc/93/58/33/639935833.db2.gz YGOBUMMTEYXUDY-SNVBAGLBSA-N 1 2 217.272 0.824 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1[C@H](C)C(=O)N[C@@H](C)[C@@H]1C ZINC000930839784 639939352 /nfs/dbraw/zinc/93/93/52/639939352.db2.gz QFWDYPBWFMLWMJ-VPOLOUISSA-N 1 2 239.319 0.512 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1[C@H](C)C(=O)N[C@@H](C)[C@@H]1C ZINC000930839784 639939360 /nfs/dbraw/zinc/93/93/60/639939360.db2.gz QFWDYPBWFMLWMJ-VPOLOUISSA-N 1 2 239.319 0.512 20 30 BCEDLO C[C@H](C#N)N(C(=O)Cc1c[nH+]c[nH]1)C1CC1 ZINC000912411823 640046423 /nfs/dbraw/zinc/04/64/23/640046423.db2.gz WGCSLRJNGXVWGU-MRVPVSSYSA-N 1 2 218.260 0.855 20 30 BCEDLO CC(C)C#CC(=O)N[C@@H](CO)c1c[nH+]cn1C ZINC000912612842 640138980 /nfs/dbraw/zinc/13/89/80/640138980.db2.gz SPKGDQKJHKKPOK-JTQLQIEISA-N 1 2 235.287 0.229 20 30 BCEDLO C[N@@H+]1CCN(C(=O)C#CC(C)(C)C)[C@@H](CO)C1 ZINC000912737099 640187797 /nfs/dbraw/zinc/18/77/97/640187797.db2.gz FYZRSICHDAXEFC-LLVKDONJSA-N 1 2 238.331 0.171 20 30 BCEDLO C[N@H+]1CCN(C(=O)C#CC(C)(C)C)[C@@H](CO)C1 ZINC000912737099 640187798 /nfs/dbraw/zinc/18/77/98/640187798.db2.gz FYZRSICHDAXEFC-LLVKDONJSA-N 1 2 238.331 0.171 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@H+]1Cc2c[nH]nc2[C@H](C)C1 ZINC000931456162 640211772 /nfs/dbraw/zinc/21/17/72/640211772.db2.gz SEZAMXLUBLKDSJ-NXEZZACHSA-N 1 2 246.314 0.467 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@@H+]1Cc2c[nH]nc2[C@H](C)C1 ZINC000931456162 640211777 /nfs/dbraw/zinc/21/17/77/640211777.db2.gz SEZAMXLUBLKDSJ-NXEZZACHSA-N 1 2 246.314 0.467 20 30 BCEDLO CC(C)C#CC(=O)N1CC[NH2+][C@@H](c2cn[nH]c2)C1 ZINC000913453233 640372197 /nfs/dbraw/zinc/37/21/97/640372197.db2.gz LAUPHHIDJFLFHJ-GFCCVEGCSA-N 1 2 246.314 0.542 20 30 BCEDLO O=C(C#CC1CC1)N1CC[NH2+][C@H](c2cn[nH]c2)C1 ZINC000913452362 640372216 /nfs/dbraw/zinc/37/22/16/640372216.db2.gz BJYPBUJWMAEQCT-LBPRGKRZSA-N 1 2 244.298 0.296 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2cccc(C)n2)C1 ZINC001030114306 640602969 /nfs/dbraw/zinc/60/29/69/640602969.db2.gz BEDILAFKWSSEPG-UHFFFAOYSA-N 1 2 243.310 0.827 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)[C@@H]2CCCOC2)C1 ZINC001030148512 640631742 /nfs/dbraw/zinc/63/17/42/640631742.db2.gz XSKRHEGQTFGTLO-LLVKDONJSA-N 1 2 238.331 0.790 20 30 BCEDLO C=CC[NH+]1CC(NC(=O)CC2CCOCC2)C1 ZINC001030167931 640650598 /nfs/dbraw/zinc/65/05/98/640650598.db2.gz BPYXQTRHPBBXPO-UHFFFAOYSA-N 1 2 238.331 0.790 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)Cc2ccon2)C1 ZINC001030167766 640651129 /nfs/dbraw/zinc/65/11/29/640651129.db2.gz YHEKYXUDHLRIFH-UHFFFAOYSA-N 1 2 235.287 0.594 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)[C@H]2[C@@H]3CCC[C@@H]32)C1 ZINC001030202548 640677711 /nfs/dbraw/zinc/67/77/11/640677711.db2.gz WOLRRZXYBTUYMW-ITGUQSILSA-N 1 2 232.327 0.856 20 30 BCEDLO C#CCNC(=O)CN1CCc2c([nH+]cn2CC)C1 ZINC000933264206 640692224 /nfs/dbraw/zinc/69/22/24/640692224.db2.gz UNHDYXQRCDYDHG-UHFFFAOYSA-N 1 2 246.314 0.011 20 30 BCEDLO CC[NH+]1CC(NC(=O)c2ccc(C#N)[nH]2)C1 ZINC001030223322 640694562 /nfs/dbraw/zinc/69/45/62/640694562.db2.gz ABFXZQSWQFBENG-UHFFFAOYSA-N 1 2 218.260 0.320 20 30 BCEDLO C#CCOCC[N@@H+]1CCO[C@@H](c2ccnn2C)C1 ZINC000933543882 640725849 /nfs/dbraw/zinc/72/58/49/640725849.db2.gz LKWOPDRMOCPOPH-CYBMUJFWSA-N 1 2 249.314 0.443 20 30 BCEDLO C#CCOCC[N@H+]1CCO[C@@H](c2ccnn2C)C1 ZINC000933543882 640725851 /nfs/dbraw/zinc/72/58/51/640725851.db2.gz LKWOPDRMOCPOPH-CYBMUJFWSA-N 1 2 249.314 0.443 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)c2cn[nH]c(=O)c2)C1 ZINC001030485550 640877283 /nfs/dbraw/zinc/87/72/83/640877283.db2.gz GTLIPKCEGSONRU-UHFFFAOYSA-N 1 2 248.286 0.172 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2c[nH]nc2CC)C1 ZINC001030595425 640943264 /nfs/dbraw/zinc/94/32/64/640943264.db2.gz LBGNEIQBOMZEFU-UHFFFAOYSA-N 1 2 246.314 0.409 20 30 BCEDLO C=C(Cl)C[NH2+][C@](C)(Cn1cccn1)C(N)=O ZINC000934219747 641104522 /nfs/dbraw/zinc/10/45/22/641104522.db2.gz LZZLMNHORFZKQF-SNVBAGLBSA-N 1 2 242.710 0.469 20 30 BCEDLO C#C[C@H]1CCCC[N@H+]1CC(=O)NC(=O)NC1CC1 ZINC000934508916 641174267 /nfs/dbraw/zinc/17/42/67/641174267.db2.gz HUHCQGHIGNEXDZ-NSHDSACASA-N 1 2 249.314 0.462 20 30 BCEDLO C#C[C@H]1CCCC[N@@H+]1CC(=O)NC(=O)NC1CC1 ZINC000934508916 641174269 /nfs/dbraw/zinc/17/42/69/641174269.db2.gz HUHCQGHIGNEXDZ-NSHDSACASA-N 1 2 249.314 0.462 20 30 BCEDLO C[C@@H](CC#N)[NH2+]C[C@@H]1CCCS1(=O)=O ZINC000087971494 641201366 /nfs/dbraw/zinc/20/13/66/641201366.db2.gz RKYCQSIMWXDTMO-IUCAKERBSA-N 1 2 216.306 0.455 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2cc(F)c[nH]2)C1 ZINC001030693967 641259283 /nfs/dbraw/zinc/25/92/83/641259283.db2.gz AFRZIQGFTNCVQW-UHFFFAOYSA-N 1 2 235.262 0.591 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)Cc2cnoc2)C1 ZINC001030828205 641371833 /nfs/dbraw/zinc/37/18/33/641371833.db2.gz ZUYWNOYWDGQGAG-UHFFFAOYSA-N 1 2 233.271 0.041 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)[C@H]2OCC[C@H]2C)C1 ZINC001030977441 641555370 /nfs/dbraw/zinc/55/53/70/641555370.db2.gz LRSDSISRCRZTSC-PWSUYJOCSA-N 1 2 236.315 0.235 20 30 BCEDLO C=C[C@@H]1OCC[C@H]1C(=O)NC1C[NH+](CC)C1 ZINC001030978696 641557633 /nfs/dbraw/zinc/55/76/33/641557633.db2.gz PPGAHPIYGIZKMM-MNOVXSKESA-N 1 2 224.304 0.398 20 30 BCEDLO C#CC[N@@H+](CC)CC(=O)Nc1cccnn1 ZINC000929789781 641562967 /nfs/dbraw/zinc/56/29/67/641562967.db2.gz YXSJVVTYFOHNLD-UHFFFAOYSA-N 1 2 218.260 0.370 20 30 BCEDLO C#CC[N@H+](CC)CC(=O)Nc1cccnn1 ZINC000929789781 641562970 /nfs/dbraw/zinc/56/29/70/641562970.db2.gz YXSJVVTYFOHNLD-UHFFFAOYSA-N 1 2 218.260 0.370 20 30 BCEDLO Cn1c(=O)[nH]cc(C(=O)C=Cc2[nH]cc[nH+]2)c1=O ZINC000761805786 641679984 /nfs/dbraw/zinc/67/99/84/641679984.db2.gz LBNUCRAHSVJFQX-NSCUHMNNSA-N 1 2 246.226 0.105 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)[C@@H]2CCO[C@H]2C)C1 ZINC001031147818 641736873 /nfs/dbraw/zinc/73/68/73/641736873.db2.gz ZHKWUCOUHDJOQH-CMPLNLGQSA-N 1 2 238.331 0.788 20 30 BCEDLO C#CC[N@H+]1CC[C@@H](NC(=O)c2nc[nH]n2)C[C@H]1C ZINC000947820053 641759518 /nfs/dbraw/zinc/75/95/18/641759518.db2.gz ILQWYVMLUCSKAP-NXEZZACHSA-N 1 2 247.302 0.021 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H](NC(=O)c2nc[nH]n2)C[C@H]1C ZINC000947820053 641759522 /nfs/dbraw/zinc/75/95/22/641759522.db2.gz ILQWYVMLUCSKAP-NXEZZACHSA-N 1 2 247.302 0.021 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)C(C)(C)C)C1 ZINC001031293144 641874336 /nfs/dbraw/zinc/87/43/36/641874336.db2.gz OFLCQPYBNMFMNE-UHFFFAOYSA-N 1 2 208.305 0.856 20 30 BCEDLO C=CC[N@H+]1CCC[C@@H](NC(=O)c2cnn[nH]2)[C@@H]1C ZINC000993547079 641875854 /nfs/dbraw/zinc/87/58/54/641875854.db2.gz YEESLWBMFQGMAP-VHSXEESVSA-N 1 2 249.318 0.573 20 30 BCEDLO C=CC[N@@H+]1CCC[C@@H](NC(=O)c2cnn[nH]2)[C@@H]1C ZINC000993547079 641875857 /nfs/dbraw/zinc/87/58/57/641875857.db2.gz YEESLWBMFQGMAP-VHSXEESVSA-N 1 2 249.318 0.573 20 30 BCEDLO C=CC[N@H+]1CCC[C@H](NC(=O)c2nc[nH]n2)[C@@H]1C ZINC000994016219 641881970 /nfs/dbraw/zinc/88/19/70/641881970.db2.gz CLYLGHPACSFSHU-UWVGGRQHSA-N 1 2 249.318 0.573 20 30 BCEDLO C=CC[N@@H+]1CCC[C@H](NC(=O)c2nc[nH]n2)[C@@H]1C ZINC000994016219 641881973 /nfs/dbraw/zinc/88/19/73/641881973.db2.gz CLYLGHPACSFSHU-UWVGGRQHSA-N 1 2 249.318 0.573 20 30 BCEDLO C=CCNC(=S)N[C@H](C)C[NH+]1CCOCC1 ZINC000916004406 641895406 /nfs/dbraw/zinc/89/54/06/641895406.db2.gz NGKSOAXOZJHIMZ-SNVBAGLBSA-N 1 2 243.376 0.357 20 30 BCEDLO C=CC[NH+]1CCN(C(=O)c2[nH]c(C)nc2C)CC1 ZINC000950564878 641931542 /nfs/dbraw/zinc/93/15/42/641931542.db2.gz LAZWPAIZKOZSLQ-UHFFFAOYSA-N 1 2 248.330 0.970 20 30 BCEDLO C=C(C)C[NH+]1CC(N(CC)C(=O)c2cn[nH]n2)C1 ZINC000950704743 641940428 /nfs/dbraw/zinc/94/04/28/641940428.db2.gz ALHDXKHLRKZJCG-UHFFFAOYSA-N 1 2 249.318 0.527 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1CCOC[C@H]1CC1CC1 ZINC000933218372 642399738 /nfs/dbraw/zinc/39/97/38/642399738.db2.gz LHFOGZKKALNACM-GFCCVEGCSA-N 1 2 236.315 0.237 20 30 BCEDLO C#CCNC(=O)C[N@H+]1CCOC[C@H]1CC1CC1 ZINC000933218372 642399740 /nfs/dbraw/zinc/39/97/40/642399740.db2.gz LHFOGZKKALNACM-GFCCVEGCSA-N 1 2 236.315 0.237 20 30 BCEDLO C#CC1(F)CN(C(=O)CNc2cccc[nH+]2)C1 ZINC000919955091 642412210 /nfs/dbraw/zinc/41/22/10/642412210.db2.gz BKEHKSHGDUBIGF-UHFFFAOYSA-N 1 2 233.246 0.677 20 30 BCEDLO C=C(C)C[N@@H+]1CCC[C@@H](NC(=O)c2cnn[nH]2)C1 ZINC001007762568 642829758 /nfs/dbraw/zinc/82/97/58/642829758.db2.gz VSSIILSEXFKFOX-SNVBAGLBSA-N 1 2 249.318 0.575 20 30 BCEDLO C=C(C)C[N@H+]1CCC[C@@H](NC(=O)c2cnn[nH]2)C1 ZINC001007762568 642829759 /nfs/dbraw/zinc/82/97/59/642829759.db2.gz VSSIILSEXFKFOX-SNVBAGLBSA-N 1 2 249.318 0.575 20 30 BCEDLO C#CC[N@H+]1CCC[C@H](NC(=O)c2oncc2C)C1 ZINC001009051786 642835803 /nfs/dbraw/zinc/83/58/03/642835803.db2.gz QPAPGZDQILRILV-NSHDSACASA-N 1 2 247.298 0.810 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H](NC(=O)c2oncc2C)C1 ZINC001009051786 642835806 /nfs/dbraw/zinc/83/58/06/642835806.db2.gz QPAPGZDQILRILV-NSHDSACASA-N 1 2 247.298 0.810 20 30 BCEDLO C#CC[N@H+]1CC[C@H](NC(=O)C(C)(F)F)C1 ZINC001009844860 642844538 /nfs/dbraw/zinc/84/45/38/642844538.db2.gz WVUFZQDXTQGILK-QMMMGPOBSA-N 1 2 216.231 0.465 20 30 BCEDLO C#CC[N@@H+]1CC[C@H](NC(=O)C(C)(F)F)C1 ZINC001009844860 642844542 /nfs/dbraw/zinc/84/45/42/642844542.db2.gz WVUFZQDXTQGILK-QMMMGPOBSA-N 1 2 216.231 0.465 20 30 BCEDLO C#CC[N@H+]1CC[C@H](NC(=O)c2scnc2C)C1 ZINC001010317458 642856729 /nfs/dbraw/zinc/85/67/29/642856729.db2.gz DFFCFVQIWQQNID-JTQLQIEISA-N 1 2 249.339 0.889 20 30 BCEDLO C#CC[N@@H+]1CC[C@H](NC(=O)c2scnc2C)C1 ZINC001010317458 642856731 /nfs/dbraw/zinc/85/67/31/642856731.db2.gz DFFCFVQIWQQNID-JTQLQIEISA-N 1 2 249.339 0.889 20 30 BCEDLO C#CC[N@H+]1CC[C@H](NC(=O)c2cncs2)C1 ZINC001010333082 642859114 /nfs/dbraw/zinc/85/91/14/642859114.db2.gz GLYUNPJHFVALMA-VIFPVBQESA-N 1 2 235.312 0.580 20 30 BCEDLO C#CC[N@@H+]1CC[C@H](NC(=O)c2cncs2)C1 ZINC001010333082 642859116 /nfs/dbraw/zinc/85/91/16/642859116.db2.gz GLYUNPJHFVALMA-VIFPVBQESA-N 1 2 235.312 0.580 20 30 BCEDLO C#CC[N@H+]1C[C@H]2CC[C@@H](C1)N2C(=O)[C@H]1C[C@@H]1C ZINC001017322781 642970362 /nfs/dbraw/zinc/97/03/62/642970362.db2.gz ZODOMNMLJDDISV-RVMXOQNASA-N 1 2 232.327 0.951 20 30 BCEDLO C#CC[N@@H+]1C[C@H]2CC[C@@H](C1)N2C(=O)[C@H]1C[C@@H]1C ZINC001017322781 642970376 /nfs/dbraw/zinc/97/03/76/642970376.db2.gz ZODOMNMLJDDISV-RVMXOQNASA-N 1 2 232.327 0.951 20 30 BCEDLO C#CC[N@H+]1C[C@H]2CC[C@@H](C1)N2C(=O)[C@@H]1CCOC1 ZINC001017400000 642975015 /nfs/dbraw/zinc/97/50/15/642975015.db2.gz NJSWKZHLTSNKKA-UPJWGTAASA-N 1 2 248.326 0.331 20 30 BCEDLO C#CC[N@@H+]1C[C@H]2CC[C@@H](C1)N2C(=O)[C@@H]1CCOC1 ZINC001017400000 642975016 /nfs/dbraw/zinc/97/50/16/642975016.db2.gz NJSWKZHLTSNKKA-UPJWGTAASA-N 1 2 248.326 0.331 20 30 BCEDLO C#CC[N@H+]1C[C@H]2CC[C@@H](C1)N2C(=O)c1cc[nH]c1 ZINC001017571784 642976294 /nfs/dbraw/zinc/97/62/94/642976294.db2.gz XLJASZXDPNCKSX-BETUJISGSA-N 1 2 243.310 0.937 20 30 BCEDLO C#CC[N@@H+]1C[C@H]2CC[C@@H](C1)N2C(=O)c1cc[nH]c1 ZINC001017571784 642976296 /nfs/dbraw/zinc/97/62/96/642976296.db2.gz XLJASZXDPNCKSX-BETUJISGSA-N 1 2 243.310 0.937 20 30 BCEDLO CNC(=O)C1C[NH+](CC#Cc2ccccc2)C1 ZINC000284843292 643066394 /nfs/dbraw/zinc/06/63/94/643066394.db2.gz CFXNBQRGHFWPBP-UHFFFAOYSA-N 1 2 228.295 0.716 20 30 BCEDLO COCCCO[NH+]=C(N)Cc1cccnc1 ZINC000183281447 643099746 /nfs/dbraw/zinc/09/97/46/643099746.db2.gz CYUXXBPUSWGXSR-UHFFFAOYSA-N 1 2 223.276 0.949 20 30 BCEDLO C#CC[NH+]1CCN(c2cc(CC)ncn2)CC1 ZINC000733186341 643226326 /nfs/dbraw/zinc/22/63/26/643226326.db2.gz WBBPOYDCYPBQIY-UHFFFAOYSA-N 1 2 230.315 0.794 20 30 BCEDLO CC#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@H]1CCCO1 ZINC001032267315 643418307 /nfs/dbraw/zinc/41/83/07/643418307.db2.gz JETDERXNJISAMB-AVGNSLFASA-N 1 2 248.326 0.474 20 30 BCEDLO CC#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@H]1CCCO1 ZINC001032267315 643418310 /nfs/dbraw/zinc/41/83/10/643418310.db2.gz JETDERXNJISAMB-AVGNSLFASA-N 1 2 248.326 0.474 20 30 BCEDLO C#CCNC(=O)C[N@H+]1CC(C)(C)OCC1(C)C ZINC000734485747 643498303 /nfs/dbraw/zinc/49/83/03/643498303.db2.gz RIXCURPMZIWPES-UHFFFAOYSA-N 1 2 238.331 0.625 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1CC(C)(C)OCC1(C)C ZINC000734485747 643498309 /nfs/dbraw/zinc/49/83/09/643498309.db2.gz RIXCURPMZIWPES-UHFFFAOYSA-N 1 2 238.331 0.625 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)C[C@@H]1CCOC1 ZINC001032327145 643507895 /nfs/dbraw/zinc/50/78/95/643507895.db2.gz LWYMFQHAEPCBQA-AVGNSLFASA-N 1 2 248.326 0.331 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)C[C@@H]1CCOC1 ZINC001032327145 643507901 /nfs/dbraw/zinc/50/79/01/643507901.db2.gz LWYMFQHAEPCBQA-AVGNSLFASA-N 1 2 248.326 0.331 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1[C@@H]2CCC[C@@H]21 ZINC001032339251 643534065 /nfs/dbraw/zinc/53/40/65/643534065.db2.gz JYSXHCBGFMIMAY-QSLWVIQJSA-N 1 2 244.338 0.951 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1[C@@H]2CCC[C@@H]21 ZINC001032339251 643534070 /nfs/dbraw/zinc/53/40/70/643534070.db2.gz JYSXHCBGFMIMAY-QSLWVIQJSA-N 1 2 244.338 0.951 20 30 BCEDLO C#CC1(NC(=O)Cn2cc[nH+]c2)CCCC1 ZINC000922217085 643906641 /nfs/dbraw/zinc/90/66/41/643906641.db2.gz LTANENKIQXKTAU-UHFFFAOYSA-N 1 2 217.272 0.945 20 30 BCEDLO C=C(C)C[C@H](CO)NC(=O)Cc1[nH]cc[nH+]1 ZINC000922736113 644077639 /nfs/dbraw/zinc/07/76/39/644077639.db2.gz DLGKALWNUMWWDP-SECBINFHSA-N 1 2 223.276 0.396 20 30 BCEDLO N#C[C@@H]1CCCN(CC[NH+]2CCOCC2)C1 ZINC000079828978 644214248 /nfs/dbraw/zinc/21/42/48/644214248.db2.gz SYYOALHFIMWELD-LBPRGKRZSA-N 1 2 223.320 0.554 20 30 BCEDLO N#C[C@@H]1CCC[N@H+](CCN2CCOCC2)C1 ZINC000079828978 644214255 /nfs/dbraw/zinc/21/42/55/644214255.db2.gz SYYOALHFIMWELD-LBPRGKRZSA-N 1 2 223.320 0.554 20 30 BCEDLO N#C[C@@H]1CCC[N@@H+](CCN2CCOCC2)C1 ZINC000079828978 644214262 /nfs/dbraw/zinc/21/42/62/644214262.db2.gz SYYOALHFIMWELD-LBPRGKRZSA-N 1 2 223.320 0.554 20 30 BCEDLO C=CC[NH+]1CCN(C(=O)c2c(C)n[nH]c2C)CC1 ZINC000951783846 644284228 /nfs/dbraw/zinc/28/42/28/644284228.db2.gz KGKNLWIFOFUTGY-UHFFFAOYSA-N 1 2 248.330 0.970 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N(C)c1cnn(C)c1 ZINC000744596401 644569016 /nfs/dbraw/zinc/56/90/16/644569016.db2.gz UJMBKFMQXJVUJP-LBPRGKRZSA-N 1 2 246.314 0.481 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N(C)c1cnn(C)c1 ZINC000744596401 644569020 /nfs/dbraw/zinc/56/90/20/644569020.db2.gz UJMBKFMQXJVUJP-LBPRGKRZSA-N 1 2 246.314 0.481 20 30 BCEDLO C=C(C)C[NH+]1CC(N(CC)C(=O)c2nc[nH]n2)C1 ZINC000956980486 644674462 /nfs/dbraw/zinc/67/44/62/644674462.db2.gz ZVXJHJMLRPDCHE-UHFFFAOYSA-N 1 2 249.318 0.527 20 30 BCEDLO C=CC[NH+]1CCN(C(=O)Cc2cncn2C)CC1 ZINC000957332368 644721250 /nfs/dbraw/zinc/72/12/50/644721250.db2.gz PQBNOKNSWFRBNO-UHFFFAOYSA-N 1 2 248.330 0.293 20 30 BCEDLO C=CC[NH+]1CCN(C(=O)c2ccnc(C)n2)CC1 ZINC000957688068 644747566 /nfs/dbraw/zinc/74/75/66/644747566.db2.gz GEJBVJFTZBEVNW-UHFFFAOYSA-N 1 2 246.314 0.729 20 30 BCEDLO C[C@H](C[NH+]1CCOCC1)OC(=O)CCCC#N ZINC000812615314 644926431 /nfs/dbraw/zinc/92/64/31/644926431.db2.gz CYFMYHFGLSRKTM-LLVKDONJSA-N 1 2 240.303 0.944 20 30 BCEDLO C=C[C@H](O)C(=O)N1CCC[C@H](c2[nH+]ccn2C)C1 ZINC000834559428 645146042 /nfs/dbraw/zinc/14/60/42/645146042.db2.gz IPLVVKKCXFPPSR-QWRGUYRKSA-N 1 2 249.314 0.673 20 30 BCEDLO C=C[C@H](O)C(=O)N1CCC[C@@H](c2[nH+]ccn2C)C1 ZINC000834559427 645146906 /nfs/dbraw/zinc/14/69/06/645146906.db2.gz IPLVVKKCXFPPSR-MNOVXSKESA-N 1 2 249.314 0.673 20 30 BCEDLO C#CC1CCN(c2nc[nH+]c(N)c2OC)CC1 ZINC000848736007 645441117 /nfs/dbraw/zinc/44/11/17/645441117.db2.gz VRGFOYAPHBBVMK-UHFFFAOYSA-N 1 2 232.287 0.917 20 30 BCEDLO C#CC1CCN(c2[nH+]cnc(N)c2OC)CC1 ZINC000848736007 645441119 /nfs/dbraw/zinc/44/11/19/645441119.db2.gz VRGFOYAPHBBVMK-UHFFFAOYSA-N 1 2 232.287 0.917 20 30 BCEDLO N#CC[C@@H](O)C[N@@H+]1CCC[C@@H]1c1ncc[nH]1 ZINC000930169501 646469504 /nfs/dbraw/zinc/46/95/04/646469504.db2.gz ZXLFVWGTWNYGSM-NXEZZACHSA-N 1 2 220.276 0.821 20 30 BCEDLO N#CC[C@@H](O)C[N@H+]1CCC[C@@H]1c1ncc[nH]1 ZINC000930169501 646469508 /nfs/dbraw/zinc/46/95/08/646469508.db2.gz ZXLFVWGTWNYGSM-NXEZZACHSA-N 1 2 220.276 0.821 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@@H]1CC1(F)F ZINC001038229065 711557026 /nfs/dbraw/zinc/55/70/26/711557026.db2.gz IAYNEXCEJRUPMA-BDAKNGLRSA-N 1 2 228.242 0.465 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@@H]1CC1(F)F ZINC001038229065 711557028 /nfs/dbraw/zinc/55/70/28/711557028.db2.gz IAYNEXCEJRUPMA-BDAKNGLRSA-N 1 2 228.242 0.465 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@H](F)C(C)C ZINC001032572788 711926545 /nfs/dbraw/zinc/92/65/45/711926545.db2.gz AHHMCKPFXJXDNO-SRVKXCTJSA-N 1 2 238.306 0.899 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@H](F)C(C)C ZINC001032572788 711926546 /nfs/dbraw/zinc/92/65/46/711926546.db2.gz AHHMCKPFXJXDNO-SRVKXCTJSA-N 1 2 238.306 0.899 20 30 BCEDLO Cn1c[nH+]cc1CNC(=O)NCC(C)(C)C#N ZINC000359199629 711936536 /nfs/dbraw/zinc/93/65/36/711936536.db2.gz QNUNWHHQBVLAJY-UHFFFAOYSA-N 1 2 235.291 0.769 20 30 BCEDLO C=CC[N@@H+]1CCO[C@H](CNC(=O)C2CCC2)C1 ZINC001035266243 712123373 /nfs/dbraw/zinc/12/33/73/712123373.db2.gz OLDDTZAODATWEP-GFCCVEGCSA-N 1 2 238.331 0.790 20 30 BCEDLO C=CC[N@H+]1CCO[C@H](CNC(=O)C2CCC2)C1 ZINC001035266243 712123375 /nfs/dbraw/zinc/12/33/75/712123375.db2.gz OLDDTZAODATWEP-GFCCVEGCSA-N 1 2 238.331 0.790 20 30 BCEDLO C=C(C)C[N@@H+]1CCO[C@@H](CNC(=O)C2CC2)C1 ZINC001035265694 712123441 /nfs/dbraw/zinc/12/34/41/712123441.db2.gz JKFJQRMYIHHCMD-LBPRGKRZSA-N 1 2 238.331 0.790 20 30 BCEDLO C=C(C)C[N@H+]1CCO[C@@H](CNC(=O)C2CC2)C1 ZINC001035265694 712123442 /nfs/dbraw/zinc/12/34/42/712123442.db2.gz JKFJQRMYIHHCMD-LBPRGKRZSA-N 1 2 238.331 0.790 20 30 BCEDLO COC(=O)[C@H]([NH2+]CCOCCC#N)C(C)C ZINC000378803596 712362085 /nfs/dbraw/zinc/36/20/85/712362085.db2.gz VRYMKBRCPSEENO-SNVBAGLBSA-N 1 2 228.292 0.704 20 30 BCEDLO C=C[C@H](CO)[NH2+][C@H](C)c1cn(CCC)nn1 ZINC000715842005 712533054 /nfs/dbraw/zinc/53/30/54/712533054.db2.gz IVCCFMWGSJECJA-NXEZZACHSA-N 1 2 224.308 0.886 20 30 BCEDLO C#CC[C@H](COC)NC(=O)CCn1cc[nH+]c1 ZINC000716797503 712574696 /nfs/dbraw/zinc/57/46/96/712574696.db2.gz DWJKUNPJFXATAO-LLVKDONJSA-N 1 2 235.287 0.428 20 30 BCEDLO C#CCC[C@@H](O)CNc1cc[nH+]cc1F ZINC000717861113 712638979 /nfs/dbraw/zinc/63/89/79/712638979.db2.gz KAHLFBFEONROMF-SECBINFHSA-N 1 2 208.236 0.829 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1cn(CCC)nn1 ZINC000717534232 712660739 /nfs/dbraw/zinc/66/07/39/712660739.db2.gz PLMJHUVMNGDLGP-SECBINFHSA-N 1 2 210.281 0.325 20 30 BCEDLO C[C@@H](CN1CCOCC1)[N@H+]1CCC[C@H](C#N)C1 ZINC000932152226 712715795 /nfs/dbraw/zinc/71/57/95/712715795.db2.gz HVHORWCMYJQVJN-QWHCGFSZSA-N 1 2 237.347 0.943 20 30 BCEDLO C[C@@H](C[NH+]1CCOCC1)N1CCC[C@H](C#N)C1 ZINC000932152226 712715791 /nfs/dbraw/zinc/71/57/91/712715791.db2.gz HVHORWCMYJQVJN-QWHCGFSZSA-N 1 2 237.347 0.943 20 30 BCEDLO C[C@@H](CN1CCOCC1)[N@@H+]1CCC[C@H](C#N)C1 ZINC000932152226 712715793 /nfs/dbraw/zinc/71/57/93/712715793.db2.gz HVHORWCMYJQVJN-QWHCGFSZSA-N 1 2 237.347 0.943 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccncc1 ZINC001038013106 712898481 /nfs/dbraw/zinc/89/84/81/712898481.db2.gz ZGDXTMBJHMHTPL-CYBMUJFWSA-N 1 2 243.310 0.909 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1ccncc1 ZINC001038013106 712898482 /nfs/dbraw/zinc/89/84/82/712898482.db2.gz ZGDXTMBJHMHTPL-CYBMUJFWSA-N 1 2 243.310 0.909 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cc(C)on1 ZINC001038024795 712899290 /nfs/dbraw/zinc/89/92/90/712899290.db2.gz HONQXKIGFBRIFI-JTQLQIEISA-N 1 2 233.271 0.420 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cc(C)on1 ZINC001038024795 712899291 /nfs/dbraw/zinc/89/92/91/712899291.db2.gz HONQXKIGFBRIFI-JTQLQIEISA-N 1 2 233.271 0.420 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cc(C)sn1 ZINC001038194579 710679274 /nfs/dbraw/zinc/67/92/74/710679274.db2.gz KDVVMUVKQUAMJU-JTQLQIEISA-N 1 2 249.339 0.889 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cc(C)sn1 ZINC001038194579 710679275 /nfs/dbraw/zinc/67/92/75/710679275.db2.gz KDVVMUVKQUAMJU-JTQLQIEISA-N 1 2 249.339 0.889 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1n[nH]cc1C ZINC001038242662 710680817 /nfs/dbraw/zinc/68/08/17/710680817.db2.gz BZRDDFKFXOQMIT-NSHDSACASA-N 1 2 246.314 0.546 20 30 BCEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1n[nH]cc1C ZINC001038242662 710680819 /nfs/dbraw/zinc/68/08/19/710680819.db2.gz BZRDDFKFXOQMIT-NSHDSACASA-N 1 2 246.314 0.546 20 30 BCEDLO C#CCC[N@H+]1CC[C@H]1CNC(=O)c1ccns1 ZINC001038307306 710682969 /nfs/dbraw/zinc/68/29/69/710682969.db2.gz AFCNKUMQKDQMSO-JTQLQIEISA-N 1 2 249.339 0.971 20 30 BCEDLO C#CCC[N@@H+]1CC[C@H]1CNC(=O)c1ccns1 ZINC001038307306 710682973 /nfs/dbraw/zinc/68/29/73/710682973.db2.gz AFCNKUMQKDQMSO-JTQLQIEISA-N 1 2 249.339 0.971 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1c(C)ncn1C ZINC001038377788 710684552 /nfs/dbraw/zinc/68/45/52/710684552.db2.gz OOWFYTQPOMOUIU-LLVKDONJSA-N 1 2 246.314 0.166 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1c(C)ncn1C ZINC001038377788 710684554 /nfs/dbraw/zinc/68/45/54/710684554.db2.gz OOWFYTQPOMOUIU-LLVKDONJSA-N 1 2 246.314 0.166 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccnnc1 ZINC001038734031 710704278 /nfs/dbraw/zinc/70/42/78/710704278.db2.gz SCJWIIXWALKMPZ-GFCCVEGCSA-N 1 2 244.298 0.304 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1ccnnc1 ZINC001038734031 710704281 /nfs/dbraw/zinc/70/42/81/710704281.db2.gz SCJWIIXWALKMPZ-GFCCVEGCSA-N 1 2 244.298 0.304 20 30 BCEDLO C=CC[N@H+]1CC[C@H]1CNC(=O)c1oncc1C ZINC001038869062 710712882 /nfs/dbraw/zinc/71/28/82/710712882.db2.gz LJXHNIZAOCKZIO-JTQLQIEISA-N 1 2 235.287 0.973 20 30 BCEDLO C=CC[N@@H+]1CC[C@H]1CNC(=O)c1oncc1C ZINC001038869062 710712886 /nfs/dbraw/zinc/71/28/86/710712886.db2.gz LJXHNIZAOCKZIO-JTQLQIEISA-N 1 2 235.287 0.973 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1nocc1C ZINC001038898115 710713829 /nfs/dbraw/zinc/71/38/29/710713829.db2.gz HJRGRYYSMUCRSO-NSHDSACASA-N 1 2 247.298 0.810 20 30 BCEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1nocc1C ZINC001038898115 710713833 /nfs/dbraw/zinc/71/38/33/710713833.db2.gz HJRGRYYSMUCRSO-NSHDSACASA-N 1 2 247.298 0.810 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccn(C)n1 ZINC001039018846 710718541 /nfs/dbraw/zinc/71/85/41/710718541.db2.gz OYVIDVREOZAPSP-LLVKDONJSA-N 1 2 246.314 0.248 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1ccn(C)n1 ZINC001039018846 710718542 /nfs/dbraw/zinc/71/85/42/710718542.db2.gz OYVIDVREOZAPSP-LLVKDONJSA-N 1 2 246.314 0.248 20 30 BCEDLO C=C(C)C[NH+]1CC(N(C)C(=O)[C@@H]2CCCO2)C1 ZINC001042449054 710784711 /nfs/dbraw/zinc/78/47/11/710784711.db2.gz RCAPDOLHJUYIDN-LBPRGKRZSA-N 1 2 238.331 0.884 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)Cc2cc(C)on2)C1 ZINC001042555762 710792164 /nfs/dbraw/zinc/79/21/64/710792164.db2.gz HKKRNDIDLKGRBJ-UHFFFAOYSA-N 1 2 249.314 0.854 20 30 BCEDLO C=C(C)C[NH+]1CC(N(C)C(=O)Cc2cc[nH]n2)C1 ZINC001042564593 710792628 /nfs/dbraw/zinc/79/26/28/710792628.db2.gz LCHVHXVRDWNBJU-UHFFFAOYSA-N 1 2 248.330 0.671 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)Cn2ccc(C)n2)C1 ZINC001043909133 710814374 /nfs/dbraw/zinc/81/43/74/710814374.db2.gz VZFVSIBICGWDJW-UHFFFAOYSA-N 1 2 248.330 0.520 20 30 BCEDLO C=C(C)C[NH+]1CC(N(C)C(=O)c2ccnnc2)C1 ZINC001043965226 710816560 /nfs/dbraw/zinc/81/65/60/710816560.db2.gz XUYAQIVDWJNFJF-UHFFFAOYSA-N 1 2 246.314 0.809 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)[C@H]2CCO[C@@H]2C)C1 ZINC001044094641 710818024 /nfs/dbraw/zinc/81/80/24/710818024.db2.gz RMHBSXPHIPHZHJ-PWSUYJOCSA-N 1 2 238.331 0.740 20 30 BCEDLO C#C[C@H]([NH2+]Cc1ncc[nH]1)[C@@H]1CCCO1 ZINC000389634851 711083934 /nfs/dbraw/zinc/08/39/34/711083934.db2.gz NRMBKQZXWLECIW-UWVGGRQHSA-N 1 2 205.261 0.680 20 30 BCEDLO C#CCCNc1nc(N)c2ccccc2[nH+]1 ZINC000390340903 711112997 /nfs/dbraw/zinc/11/29/97/711112997.db2.gz MUSFLWKUSLANNF-UHFFFAOYSA-N 1 2 212.256 0.899 20 30 BCEDLO C=CC[N@H+]1CC[C@@H]1CNC(=O)c1ocnc1C ZINC001038146947 710674879 /nfs/dbraw/zinc/67/48/79/710674879.db2.gz SWONVAWOUKTDMX-SNVBAGLBSA-N 1 2 235.287 0.973 20 30 BCEDLO C=CC[N@@H+]1CC[C@@H]1CNC(=O)c1ocnc1C ZINC001038146947 710674881 /nfs/dbraw/zinc/67/48/81/710674881.db2.gz SWONVAWOUKTDMX-SNVBAGLBSA-N 1 2 235.287 0.973 20 30 BCEDLO C=CC[N@H+]1CC[C@H]1CNC(=O)c1ocnc1C ZINC001038146945 710675465 /nfs/dbraw/zinc/67/54/65/710675465.db2.gz SWONVAWOUKTDMX-JTQLQIEISA-N 1 2 235.287 0.973 20 30 BCEDLO C=CC[N@@H+]1CC[C@H]1CNC(=O)c1ocnc1C ZINC001038146945 710675466 /nfs/dbraw/zinc/67/54/66/710675466.db2.gz SWONVAWOUKTDMX-JTQLQIEISA-N 1 2 235.287 0.973 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cnnc(C)c1 ZINC001038194640 710678491 /nfs/dbraw/zinc/67/84/91/710678491.db2.gz COHRFRCCULZGKG-GFCCVEGCSA-N 1 2 244.298 0.222 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cnnc(C)c1 ZINC001038194640 710678494 /nfs/dbraw/zinc/67/84/94/710678494.db2.gz COHRFRCCULZGKG-GFCCVEGCSA-N 1 2 244.298 0.222 20 30 BCEDLO C[N@H+](CC[S@](C)=O)[C@@H]1CCC[C@@H]1C#N ZINC000399931084 711437701 /nfs/dbraw/zinc/43/77/01/711437701.db2.gz JRPBTFYFTRRKIO-RULNRJAQSA-N 1 2 214.334 0.989 20 30 BCEDLO C[N@@H+](CC[S@](C)=O)[C@@H]1CCC[C@@H]1C#N ZINC000399931084 711437703 /nfs/dbraw/zinc/43/77/03/711437703.db2.gz JRPBTFYFTRRKIO-RULNRJAQSA-N 1 2 214.334 0.989 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1nccn1CC ZINC001038200924 711492047 /nfs/dbraw/zinc/49/20/47/711492047.db2.gz FSJPSAZPLTXVPU-LLVKDONJSA-N 1 2 246.314 0.340 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1nccn1CC ZINC001038200924 711492049 /nfs/dbraw/zinc/49/20/49/711492049.db2.gz FSJPSAZPLTXVPU-LLVKDONJSA-N 1 2 246.314 0.340 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)[C@@H]1CCCO1 ZINC001038040405 711560231 /nfs/dbraw/zinc/56/02/31/711560231.db2.gz MPOUGCQREDSMLS-RYUDHWBXSA-N 1 2 236.315 0.379 20 30 BCEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)[C@@H]1CCCO1 ZINC001038040405 711560232 /nfs/dbraw/zinc/56/02/32/711560232.db2.gz MPOUGCQREDSMLS-RYUDHWBXSA-N 1 2 236.315 0.379 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1ccc(C)nn1 ZINC001038240487 711594599 /nfs/dbraw/zinc/59/45/99/711594599.db2.gz PPCBUODRSUDHBJ-NSHDSACASA-N 1 2 244.298 0.222 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1ccc(C)nn1 ZINC001038240487 711594600 /nfs/dbraw/zinc/59/46/00/711594600.db2.gz PPCBUODRSUDHBJ-NSHDSACASA-N 1 2 244.298 0.222 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1ccc(C)nc1 ZINC001038049920 711710942 /nfs/dbraw/zinc/71/09/42/711710942.db2.gz CBEGMHPDGDRGIO-CYBMUJFWSA-N 1 2 243.310 0.827 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccc(C)nc1 ZINC001038049920 711710945 /nfs/dbraw/zinc/71/09/45/711710945.db2.gz CBEGMHPDGDRGIO-CYBMUJFWSA-N 1 2 243.310 0.827 20 30 BCEDLO C=C(C)C[N@@H+]1CC[C@@H]1CNC(=O)c1nnc[nH]1 ZINC001038824342 711746814 /nfs/dbraw/zinc/74/68/14/711746814.db2.gz AIMPKJCKXCPJLD-SECBINFHSA-N 1 2 235.291 0.185 20 30 BCEDLO C=C(C)C[N@H+]1CC[C@@H]1CNC(=O)c1nnc[nH]1 ZINC001038824342 711746816 /nfs/dbraw/zinc/74/68/16/711746816.db2.gz AIMPKJCKXCPJLD-SECBINFHSA-N 1 2 235.291 0.185 20 30 BCEDLO C=C(C)C[N@@H+]1CC[C@@H]1CNC(=O)c1ncn[nH]1 ZINC001038824342 711746817 /nfs/dbraw/zinc/74/68/17/711746817.db2.gz AIMPKJCKXCPJLD-SECBINFHSA-N 1 2 235.291 0.185 20 30 BCEDLO C=C(C)C[N@H+]1CC[C@@H]1CNC(=O)c1ncn[nH]1 ZINC001038824342 711746818 /nfs/dbraw/zinc/74/68/18/711746818.db2.gz AIMPKJCKXCPJLD-SECBINFHSA-N 1 2 235.291 0.185 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1cc(C)no1 ZINC001038050375 711755296 /nfs/dbraw/zinc/75/52/96/711755296.db2.gz FJIDXYSZZOHKHX-NSHDSACASA-N 1 2 247.298 0.810 20 30 BCEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1cc(C)no1 ZINC001038050375 711755298 /nfs/dbraw/zinc/75/52/98/711755298.db2.gz FJIDXYSZZOHKHX-NSHDSACASA-N 1 2 247.298 0.810 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)C1CC(C)C1 ZINC001038157507 711756818 /nfs/dbraw/zinc/75/68/18/711756818.db2.gz HCLUGYLSQOIOEP-HTAVTVPLSA-N 1 2 220.316 0.856 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)C1CC(C)C1 ZINC001038157507 711756819 /nfs/dbraw/zinc/75/68/19/711756819.db2.gz HCLUGYLSQOIOEP-HTAVTVPLSA-N 1 2 220.316 0.856 20 30 BCEDLO C=CC[N@@H+](CCCNC(C)=O)CC(=O)OCC ZINC000194412239 711776784 /nfs/dbraw/zinc/77/67/84/711776784.db2.gz LDGVZVCFNHFFCQ-UHFFFAOYSA-N 1 2 242.319 0.564 20 30 BCEDLO C=CC[N@H+](CCCNC(C)=O)CC(=O)OCC ZINC000194412239 711776785 /nfs/dbraw/zinc/77/67/85/711776785.db2.gz LDGVZVCFNHFFCQ-UHFFFAOYSA-N 1 2 242.319 0.564 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cccn1C ZINC001038060587 711797022 /nfs/dbraw/zinc/79/70/22/711797022.db2.gz BUOAVEBQWVBPEN-GFCCVEGCSA-N 1 2 245.326 0.853 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1cccn1C ZINC001038060587 711797023 /nfs/dbraw/zinc/79/70/23/711797023.db2.gz BUOAVEBQWVBPEN-GFCCVEGCSA-N 1 2 245.326 0.853 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cn(C)nc1C ZINC001038115677 711800447 /nfs/dbraw/zinc/80/04/47/711800447.db2.gz XQMDDEAGTFNHJI-NSHDSACASA-N 1 2 246.314 0.166 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cn(C)nc1C ZINC001038115677 711800448 /nfs/dbraw/zinc/80/04/48/711800448.db2.gz XQMDDEAGTFNHJI-NSHDSACASA-N 1 2 246.314 0.166 20 30 BCEDLO C[C@H](C#N)C(=O)N1CC[NH2+][C@@H](c2cnn(C)c2)C1 ZINC000913470509 711822704 /nfs/dbraw/zinc/82/27/04/711822704.db2.gz XYOLTOFLGMIUHR-MWLCHTKSSA-N 1 2 247.302 0.053 20 30 BCEDLO C=CCC[NH+]1CC(NC(=O)c2ocnc2C)C1 ZINC001030184758 711827584 /nfs/dbraw/zinc/82/75/84/711827584.db2.gz HROOCASIAPJVPP-UHFFFAOYSA-N 1 2 235.287 0.973 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2c(C)ncn2C)C1 ZINC001030481507 711834865 /nfs/dbraw/zinc/83/48/65/711834865.db2.gz JYRMIOPKSKPTMX-UHFFFAOYSA-N 1 2 246.314 0.166 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1CC1(F)F ZINC001032391879 711916537 /nfs/dbraw/zinc/91/65/37/711916537.db2.gz MPPOKKRUZDFJPH-LPEHRKFASA-N 1 2 240.253 0.560 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1CC1(F)F ZINC001032391879 711916539 /nfs/dbraw/zinc/91/65/39/711916539.db2.gz MPPOKKRUZDFJPH-LPEHRKFASA-N 1 2 240.253 0.560 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)Cc1ccco1 ZINC001032692619 711933338 /nfs/dbraw/zinc/93/33/38/711933338.db2.gz NKWHUZIGQYKWOL-RYUDHWBXSA-N 1 2 244.294 0.740 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)Cc1ccco1 ZINC001032692619 711933339 /nfs/dbraw/zinc/93/33/39/711933339.db2.gz NKWHUZIGQYKWOL-RYUDHWBXSA-N 1 2 244.294 0.740 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cc(C)n[nH]1 ZINC001038092037 711960354 /nfs/dbraw/zinc/96/03/54/711960354.db2.gz XDVPZZBEYOQNJE-LLVKDONJSA-N 1 2 246.314 0.546 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1cc(C)n[nH]1 ZINC001038092037 711960355 /nfs/dbraw/zinc/96/03/55/711960355.db2.gz XDVPZZBEYOQNJE-LLVKDONJSA-N 1 2 246.314 0.546 20 30 BCEDLO C#CC[N@H+]1C[C@@H](C)[C@H](NC(=O)c2ccns2)C1 ZINC001079790846 712350475 /nfs/dbraw/zinc/35/04/75/712350475.db2.gz CECXQOGMXIPUTC-NXEZZACHSA-N 1 2 249.339 0.826 20 30 BCEDLO C#CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)c2ccns2)C1 ZINC001079790846 712350476 /nfs/dbraw/zinc/35/04/76/712350476.db2.gz CECXQOGMXIPUTC-NXEZZACHSA-N 1 2 249.339 0.826 20 30 BCEDLO C=C(Br)CNC(=O)Cn1cc[nH+]c1 ZINC000379351126 712375017 /nfs/dbraw/zinc/37/50/17/712375017.db2.gz WFAHHDWIIUPGJV-UHFFFAOYSA-N 1 2 244.092 0.908 20 30 BCEDLO C#CC[C@@H](COC)Nc1nc(C)[nH+]c(N)n1 ZINC000716349304 712555711 /nfs/dbraw/zinc/55/57/11/712555711.db2.gz JZFQPXANOQRTIL-QMMMGPOBSA-N 1 2 221.264 0.212 20 30 BCEDLO C#CC[C@@H](COC)Nc1nc(N)nc(C)[nH+]1 ZINC000716349304 712555712 /nfs/dbraw/zinc/55/57/12/712555712.db2.gz JZFQPXANOQRTIL-QMMMGPOBSA-N 1 2 221.264 0.212 20 30 BCEDLO C#CC[NH+](CC#C)C[C@@H](O)c1ccccn1 ZINC000851794917 712612399 /nfs/dbraw/zinc/61/23/99/712612399.db2.gz YBFFTZZOFHOSQK-CYBMUJFWSA-N 1 2 214.268 0.683 20 30 BCEDLO CC(=O)[C@@](C)(O)C[N@@H+]1CCC[C@@H](C#N)C1 ZINC000932154553 712716379 /nfs/dbraw/zinc/71/63/79/712716379.db2.gz KRCHSJYTMCNUGJ-QWRGUYRKSA-N 1 2 210.277 0.562 20 30 BCEDLO CC(=O)[C@@](C)(O)C[N@H+]1CCC[C@@H](C#N)C1 ZINC000932154553 712716381 /nfs/dbraw/zinc/71/63/81/712716381.db2.gz KRCHSJYTMCNUGJ-QWRGUYRKSA-N 1 2 210.277 0.562 20 30 BCEDLO Cc1cn2ccc(C(=O)N[C@@H](C#N)CO)cc2[nH+]1 ZINC000602158525 349465327 /nfs/dbraw/zinc/46/53/27/349465327.db2.gz NKXMLIONXXWCHJ-JTQLQIEISA-N 1 2 244.254 0.257 20 30 BCEDLO N#CC1CN(C(=O)[C@@H]2C[C@H]2c2c[nH+]c[nH]2)C1 ZINC000602162099 349466436 /nfs/dbraw/zinc/46/64/36/349466436.db2.gz VVNHHMPVIHQSGU-RKDXNWHRSA-N 1 2 216.244 0.495 20 30 BCEDLO N#CC1CN(C(=O)[C@@H]2C[C@H]2c2c[nH]c[nH+]2)C1 ZINC000602162099 349466440 /nfs/dbraw/zinc/46/64/40/349466440.db2.gz VVNHHMPVIHQSGU-RKDXNWHRSA-N 1 2 216.244 0.495 20 30 BCEDLO COC(=O)[C@H]1C[C@H](O)C[N@@H+]1CCC(C)(C)C#N ZINC000163715204 398158659 /nfs/dbraw/zinc/15/86/59/398158659.db2.gz MIWAWINPEWJYFH-VHSXEESVSA-N 1 2 240.303 0.534 20 30 BCEDLO COC(=O)[C@H]1C[C@H](O)C[N@H+]1CCC(C)(C)C#N ZINC000163715204 398158667 /nfs/dbraw/zinc/15/86/67/398158667.db2.gz MIWAWINPEWJYFH-VHSXEESVSA-N 1 2 240.303 0.534 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)C12CC(C1)C2 ZINC000602331362 349509014 /nfs/dbraw/zinc/50/90/14/349509014.db2.gz CDMMQWOMOAJMIF-CKBZRRDASA-N 1 2 221.304 0.747 20 30 BCEDLO Cc1conc1C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000602334544 349509055 /nfs/dbraw/zinc/50/90/55/349509055.db2.gz STLZHIJFWFSIBG-NSHDSACASA-N 1 2 236.275 0.557 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+]1CCO[C@@H](CC)C1 ZINC000045753437 398182959 /nfs/dbraw/zinc/18/29/59/398182959.db2.gz LAVDTRSCVBUIOL-QWRGUYRKSA-N 1 2 224.304 0.235 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+]1CCO[C@@H](CC)C1 ZINC000045753437 398182962 /nfs/dbraw/zinc/18/29/62/398182962.db2.gz LAVDTRSCVBUIOL-QWRGUYRKSA-N 1 2 224.304 0.235 20 30 BCEDLO CC(=O)[C@](C)(O)C[N@@H+]1CCC[C@](C)(C#N)C1 ZINC000649423095 398222916 /nfs/dbraw/zinc/22/29/16/398222916.db2.gz JXSOXUXXWIIUDD-VXGBXAGGSA-N 1 2 224.304 0.952 20 30 BCEDLO CC(=O)[C@](C)(O)C[N@H+]1CCC[C@](C)(C#N)C1 ZINC000649423095 398222919 /nfs/dbraw/zinc/22/29/19/398222919.db2.gz JXSOXUXXWIIUDD-VXGBXAGGSA-N 1 2 224.304 0.952 20 30 BCEDLO CC#CC[N@H+](C)[C@H]1CCN(c2cnn(C)c2)C1=O ZINC000293206826 136229848 /nfs/dbraw/zinc/22/98/48/136229848.db2.gz RAWRGXFPJAGGTA-LBPRGKRZSA-N 1 2 246.314 0.481 20 30 BCEDLO CC#CC[N@@H+](C)[C@H]1CCN(c2cnn(C)c2)C1=O ZINC000293206826 136229849 /nfs/dbraw/zinc/22/98/49/136229849.db2.gz RAWRGXFPJAGGTA-LBPRGKRZSA-N 1 2 246.314 0.481 20 30 BCEDLO N#CCN1CC[NH+](Cc2ccns2)CC1 ZINC000602454076 349553806 /nfs/dbraw/zinc/55/38/06/349553806.db2.gz JSGKVUZPYVWJFC-UHFFFAOYSA-N 1 2 222.317 0.784 20 30 BCEDLO C=C[C@H]([NH2+][C@@H](C)[C@H](C)CO)C(=O)OC ZINC000301053139 349556522 /nfs/dbraw/zinc/55/65/22/349556522.db2.gz XPKHLQSKTJMVFE-VGMNWLOBSA-N 1 2 201.266 0.321 20 30 BCEDLO C=C[C@H]([NH2+][C@H](C)[C@H](C)CO)C(=O)OC ZINC000301053138 349556705 /nfs/dbraw/zinc/55/67/05/349556705.db2.gz XPKHLQSKTJMVFE-HLTSFMKQSA-N 1 2 201.266 0.321 20 30 BCEDLO CC[C@H](CC#N)[NH2+]CC(=O)NC(=O)NC1CC1 ZINC000576764992 365681166 /nfs/dbraw/zinc/68/11/66/365681166.db2.gz DMTBFSLYEAQYGI-MRVPVSSYSA-N 1 2 238.291 0.256 20 30 BCEDLO C#CCNC(=O)N1CCC(n2cc[nH+]c2)CC1 ZINC000263735742 166175888 /nfs/dbraw/zinc/17/58/88/166175888.db2.gz GLIVSIHCOYZLEE-UHFFFAOYSA-N 1 2 232.287 0.863 20 30 BCEDLO CC#CC[N@@H+]1CCC[C@H](NS(C)(=O)=O)C1 ZINC000157673794 342814908 /nfs/dbraw/zinc/81/49/08/342814908.db2.gz AURQZGHSWWLRBP-JTQLQIEISA-N 1 2 230.333 0.023 20 30 BCEDLO CC#CC[N@H+]1CCC[C@H](NS(C)(=O)=O)C1 ZINC000157673794 342814910 /nfs/dbraw/zinc/81/49/10/342814910.db2.gz AURQZGHSWWLRBP-JTQLQIEISA-N 1 2 230.333 0.023 20 30 BCEDLO C=CCN(C)C(=O)NC[C@@H]1COCC[N@@H+]1C ZINC000624734110 342824350 /nfs/dbraw/zinc/82/43/50/342824350.db2.gz XUBFRNONWGKRGL-SNVBAGLBSA-N 1 2 227.308 0.144 20 30 BCEDLO C=CCN(C)C(=O)NC[C@@H]1COCC[N@H+]1C ZINC000624734110 342824351 /nfs/dbraw/zinc/82/43/51/342824351.db2.gz XUBFRNONWGKRGL-SNVBAGLBSA-N 1 2 227.308 0.144 20 30 BCEDLO CCc1nocc1C[NH+]1CCN(CC#N)CC1 ZINC000351261264 136244529 /nfs/dbraw/zinc/24/45/29/136244529.db2.gz MZBXKZFWAVELGY-UHFFFAOYSA-N 1 2 234.303 0.878 20 30 BCEDLO CC#CC[N@@H+]1CCCC[C@H](S(C)(=O)=O)C1 ZINC000336483451 398320482 /nfs/dbraw/zinc/32/04/82/398320482.db2.gz LQPSTKQDONMGTH-NSHDSACASA-N 1 2 229.345 0.909 20 30 BCEDLO CC#CC[N@H+]1CCCC[C@H](S(C)(=O)=O)C1 ZINC000336483451 398320484 /nfs/dbraw/zinc/32/04/84/398320484.db2.gz LQPSTKQDONMGTH-NSHDSACASA-N 1 2 229.345 0.909 20 30 BCEDLO COC[C@H]([NH2+]C[C@H](C)CCC#N)C(=O)OC ZINC000602632217 349649127 /nfs/dbraw/zinc/64/91/27/349649127.db2.gz FVYPHJFXHKGPPT-ZJUUUORDSA-N 1 2 228.292 0.704 20 30 BCEDLO COC[C@@H]([NH2+]C[C@H](C)CCC#N)C(=O)OC ZINC000602632214 349649300 /nfs/dbraw/zinc/64/93/00/349649300.db2.gz FVYPHJFXHKGPPT-NXEZZACHSA-N 1 2 228.292 0.704 20 30 BCEDLO Cc1cc(N[C@@H](C)c2ncn(C)n2)c(C#N)c[nH+]1 ZINC000399477700 398328076 /nfs/dbraw/zinc/32/80/76/398328076.db2.gz YBDYBLJJLGUODN-VIFPVBQESA-N 1 2 242.286 0.985 20 30 BCEDLO Cc1nnc(NC(=O)[C@H]2C[N@H+](C)CCO2)n1C ZINC000329728711 136256295 /nfs/dbraw/zinc/25/62/95/136256295.db2.gz FPEPERABPQXILS-MRVPVSSYSA-N 1 2 239.279 0.042 20 30 BCEDLO Cc1nnc(NC(=O)[C@H]2C[N@@H+](C)CCO2)n1C ZINC000329728711 136256296 /nfs/dbraw/zinc/25/62/96/136256296.db2.gz FPEPERABPQXILS-MRVPVSSYSA-N 1 2 239.279 0.042 20 30 BCEDLO C=C(C)[C@H](CO)[NH+]1C[C@@H](C)S(=O)[C@H](C)C1 ZINC000616823305 346905153 /nfs/dbraw/zinc/90/51/53/346905153.db2.gz RHSXFWVTNJAHTJ-MXWKQRLJSA-N 1 2 231.361 0.765 20 30 BCEDLO Cc1cc(C#N)cnc1C(=O)NCc1c[nH+]c[nH]1 ZINC000590267973 346905174 /nfs/dbraw/zinc/90/51/74/346905174.db2.gz PBGBBIZKTGIBTD-UHFFFAOYSA-N 1 2 241.254 0.915 20 30 BCEDLO Cc1cc(C#N)cnc1C(=O)NCc1c[nH]c[nH+]1 ZINC000590267973 346905177 /nfs/dbraw/zinc/90/51/77/346905177.db2.gz PBGBBIZKTGIBTD-UHFFFAOYSA-N 1 2 241.254 0.915 20 30 BCEDLO C=C(C)C[C@H]([NH2+][C@@H]1CCOC1)C(=O)OC ZINC000602735411 349720650 /nfs/dbraw/zinc/72/06/50/349720650.db2.gz WRYHQQSCSQUPKQ-ZJUUUORDSA-N 1 2 213.277 0.873 20 30 BCEDLO C=C(C)C[C@H]([NH2+][C@H]1CCOC1)C(=O)OC ZINC000602735409 349720712 /nfs/dbraw/zinc/72/07/12/349720712.db2.gz WRYHQQSCSQUPKQ-UWVGGRQHSA-N 1 2 213.277 0.873 20 30 BCEDLO CNC(=O)N1CC[NH+](CC2(CC#N)CC2)CC1 ZINC000602792201 349735613 /nfs/dbraw/zinc/73/56/13/349735613.db2.gz HURZUNOXHSMURE-UHFFFAOYSA-N 1 2 236.319 0.637 20 30 BCEDLO C[C@@H](CC#N)[NH2+]CC(=O)NC[C@@H]1CCCO1 ZINC000602861659 349772781 /nfs/dbraw/zinc/77/27/81/349772781.db2.gz GYSZZQXXCQQITG-UWVGGRQHSA-N 1 2 225.292 0.173 20 30 BCEDLO CC(C)NC(=O)NC(=O)[C@H](C)[NH2+][C@H](C)CC#N ZINC000602862946 349774369 /nfs/dbraw/zinc/77/43/69/349774369.db2.gz LFOMCHDCOZYJTD-BDAKNGLRSA-N 1 2 240.307 0.501 20 30 BCEDLO CCOCCCNC(=O)[C@H](C)[NH2+][C@H](C)CC#N ZINC000602862738 349774737 /nfs/dbraw/zinc/77/47/37/349774737.db2.gz LWBSHCBWTFGWLB-MNOVXSKESA-N 1 2 241.335 0.809 20 30 BCEDLO CCOCCNC(=O)C[NH2+][C@@H](C)CC#N ZINC000602863617 349778335 /nfs/dbraw/zinc/77/83/35/349778335.db2.gz OUIGBOJDHRUGGV-VIFPVBQESA-N 1 2 213.281 0.031 20 30 BCEDLO Cc1cc(NC(=O)C[NH2+][C@@H](C)CC#N)n(C)n1 ZINC000602859798 349770936 /nfs/dbraw/zinc/77/09/36/349770936.db2.gz AROPJIARYUNUOZ-QMMMGPOBSA-N 1 2 235.291 0.559 20 30 BCEDLO Cn1c[nH+]cc1CNC(=O)N1CCCOCC1 ZINC000329742821 136262767 /nfs/dbraw/zinc/26/27/67/136262767.db2.gz PSKZGZKUEYZWNR-UHFFFAOYSA-N 1 2 238.291 0.556 20 30 BCEDLO C[C@@H]1C[N@@H+](CCC#N)C[C@H](C)N1CC#N ZINC000602854649 349788229 /nfs/dbraw/zinc/78/82/29/349788229.db2.gz CTSGRPACRAEWIX-PHIMTYICSA-N 1 2 206.293 0.818 20 30 BCEDLO C[C@@H]1C[N@H+](CCC#N)C[C@H](C)N1CC#N ZINC000602854649 349788232 /nfs/dbraw/zinc/78/82/32/349788232.db2.gz CTSGRPACRAEWIX-PHIMTYICSA-N 1 2 206.293 0.818 20 30 BCEDLO C[C@@H]1C[NH+](CCC#N)C[C@@H](C)N1CC#N ZINC000602854648 349788256 /nfs/dbraw/zinc/78/82/56/349788256.db2.gz CTSGRPACRAEWIX-GHMZBOCLSA-N 1 2 206.293 0.818 20 30 BCEDLO N#CCNC(=O)C[N@@H+]1CCC[C@@H]1c1cn[nH]c1 ZINC000602879446 349791167 /nfs/dbraw/zinc/79/11/67/349791167.db2.gz DXAHHBGZLAAGML-SNVBAGLBSA-N 1 2 233.275 0.186 20 30 BCEDLO N#CCNC(=O)C[N@H+]1CCC[C@@H]1c1cn[nH]c1 ZINC000602879446 349791171 /nfs/dbraw/zinc/79/11/71/349791171.db2.gz DXAHHBGZLAAGML-SNVBAGLBSA-N 1 2 233.275 0.186 20 30 BCEDLO C[N@H+](CCC#N)CCn1ccc([N+](=O)[O-])n1 ZINC000177181743 346923493 /nfs/dbraw/zinc/92/34/93/346923493.db2.gz WTFPCNCACXMOAG-UHFFFAOYSA-N 1 2 223.236 0.637 20 30 BCEDLO C[N@@H+](CCC#N)CCn1ccc([N+](=O)[O-])n1 ZINC000177181743 346923495 /nfs/dbraw/zinc/92/34/95/346923495.db2.gz WTFPCNCACXMOAG-UHFFFAOYSA-N 1 2 223.236 0.637 20 30 BCEDLO C[C@H](CC#N)[NH2+]CC(=O)N(C)CC1CC1 ZINC000602864084 349796082 /nfs/dbraw/zinc/79/60/82/349796082.db2.gz QMZMKIAOAOQMEK-SECBINFHSA-N 1 2 209.293 0.747 20 30 BCEDLO CC#CC[NH2+]Cc1cn([C@@H](C)C(=O)N(C)C)nn1 ZINC000640876373 362067874 /nfs/dbraw/zinc/06/78/74/362067874.db2.gz JFTUTPVLZKFDRW-JTQLQIEISA-N 1 2 249.318 0.040 20 30 BCEDLO CC#CC[NH2+]Cc1cn(CCCF)nn1 ZINC000640938612 362082617 /nfs/dbraw/zinc/08/26/17/362082617.db2.gz STUCKWJMTFJJKS-UHFFFAOYSA-N 1 2 210.256 0.751 20 30 BCEDLO Cn1cc(N2CC[C@@H]([NH2+]CCC#N)C2=O)cn1 ZINC000580543575 365733865 /nfs/dbraw/zinc/73/38/65/365733865.db2.gz IXVRIDDPEJQCCA-SNVBAGLBSA-N 1 2 233.275 0.029 20 30 BCEDLO C[C@H](CCC#N)[NH+]1CCN(Cc2nnc[nH]2)CC1 ZINC000602867333 349799164 /nfs/dbraw/zinc/79/91/64/349799164.db2.gz RZSNXIRFAFUBHV-LLVKDONJSA-N 1 2 248.334 0.615 20 30 BCEDLO C[C@H](CCC#N)[NH+]1CCN(Cc2nc[nH]n2)CC1 ZINC000602867333 349799165 /nfs/dbraw/zinc/79/91/65/349799165.db2.gz RZSNXIRFAFUBHV-LLVKDONJSA-N 1 2 248.334 0.615 20 30 BCEDLO C=CCOCC[N@@H+]1C[C@@H](C)O[C@H](C(=O)OC)C1 ZINC000339168620 136280646 /nfs/dbraw/zinc/28/06/46/136280646.db2.gz INSXXQHRVBTKOR-MNOVXSKESA-N 1 2 243.303 0.451 20 30 BCEDLO C=CCOCC[N@H+]1C[C@@H](C)O[C@H](C(=O)OC)C1 ZINC000339168620 136280647 /nfs/dbraw/zinc/28/06/47/136280647.db2.gz INSXXQHRVBTKOR-MNOVXSKESA-N 1 2 243.303 0.451 20 30 BCEDLO C[C@H](C#N)C(=O)N[C@@H]1CCN(c2cccc[nH+]2)C1 ZINC000338115550 136279568 /nfs/dbraw/zinc/27/95/68/136279568.db2.gz NFCWRIAOMDBVKG-GHMZBOCLSA-N 1 2 244.298 0.936 20 30 BCEDLO CC#CC[NH2+]Cc1cn(Cc2coc(C)n2)nn1 ZINC000641049416 362160014 /nfs/dbraw/zinc/16/00/14/362160014.db2.gz NMRLJPCIEKMXEM-UHFFFAOYSA-N 1 2 245.286 0.736 20 30 BCEDLO CC(C)(C#N)CC(=O)NCCn1cc[nH+]c1 ZINC000278488361 136285791 /nfs/dbraw/zinc/28/57/91/136285791.db2.gz LAZCZYCFNNODSO-UHFFFAOYSA-N 1 2 220.276 0.939 20 30 BCEDLO CC[N@H+](C[C@H](C)C#N)[C@@H]1CCN(C)C1=O ZINC000071183954 343345214 /nfs/dbraw/zinc/34/52/14/343345214.db2.gz ZVCRIEYPIPXBNQ-NXEZZACHSA-N 1 2 209.293 0.699 20 30 BCEDLO CC[N@@H+](C[C@H](C)C#N)[C@@H]1CCN(C)C1=O ZINC000071183954 343345216 /nfs/dbraw/zinc/34/52/16/343345216.db2.gz ZVCRIEYPIPXBNQ-NXEZZACHSA-N 1 2 209.293 0.699 20 30 BCEDLO C#CC[NH+](CC#C)[C@@H](C)C(=O)NCC=C ZINC000299193274 343394910 /nfs/dbraw/zinc/39/49/10/343394910.db2.gz DMQQXXKLMDYISD-NSHDSACASA-N 1 2 204.273 0.246 20 30 BCEDLO C#CC[NH+](CC#C)[C@H](C)C(=O)NCC(F)(F)F ZINC000299204114 343397915 /nfs/dbraw/zinc/39/79/15/343397915.db2.gz GOYWGFCDKKFOTC-SECBINFHSA-N 1 2 246.232 0.622 20 30 BCEDLO C=C(C)[C@@H](CO)n1cc(C[NH2+]CC#CC)nn1 ZINC000641084931 362207286 /nfs/dbraw/zinc/20/72/86/362207286.db2.gz WGNLRHSYSWYLHT-GFCCVEGCSA-N 1 2 234.303 0.501 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)[C@H]1CCCCO1 ZINC000576997508 365747152 /nfs/dbraw/zinc/74/71/52/365747152.db2.gz USGCEKQABFRMAA-ZYHUDNBSSA-N 1 2 239.319 0.516 20 30 BCEDLO C#CC[NH+]1CCN(Cc2c(C)nn(C)c2C)CC1 ZINC000105865687 136363775 /nfs/dbraw/zinc/36/37/75/136363775.db2.gz VPVLVTHLXDTUQL-UHFFFAOYSA-N 1 2 246.358 0.788 20 30 BCEDLO CO[C@@H]1C[N@H+](C[C@@H](O)CC(C)(C)C#N)CCO1 ZINC000602896363 349812793 /nfs/dbraw/zinc/81/27/93/349812793.db2.gz FXFFNMMBLWUKLS-QWRGUYRKSA-N 1 2 242.319 0.592 20 30 BCEDLO CO[C@@H]1C[N@@H+](C[C@@H](O)CC(C)(C)C#N)CCO1 ZINC000602896363 349812798 /nfs/dbraw/zinc/81/27/98/349812798.db2.gz FXFFNMMBLWUKLS-QWRGUYRKSA-N 1 2 242.319 0.592 20 30 BCEDLO CC#CC[NH2+]Cc1cn(C[C@@H]2CCO[C@@H]2C)nn1 ZINC000641160836 362246338 /nfs/dbraw/zinc/24/63/38/362246338.db2.gz QDYAEUSKKWMDKP-NEPJUHHUSA-N 1 2 248.330 0.816 20 30 BCEDLO Cc1nc(C(=O)NCc2[nH]cc[nH+]2)ccc1C#N ZINC000070991360 343582295 /nfs/dbraw/zinc/58/22/95/343582295.db2.gz JDBWABABFDRUBS-UHFFFAOYSA-N 1 2 241.254 0.915 20 30 BCEDLO C=CC[N@H+]1C[C@@H](OC)C[C@@]1(C)C(=O)OC ZINC000602936726 349824564 /nfs/dbraw/zinc/82/45/64/349824564.db2.gz FOQSZXYAQQNQMG-ONGXEEELSA-N 1 2 213.277 0.825 20 30 BCEDLO C=CC[N@@H+]1C[C@@H](OC)C[C@@]1(C)C(=O)OC ZINC000602936726 349824567 /nfs/dbraw/zinc/82/45/67/349824567.db2.gz FOQSZXYAQQNQMG-ONGXEEELSA-N 1 2 213.277 0.825 20 30 BCEDLO CCCN(CC#N)C(=O)Cn1cc[nH+]c1 ZINC000380051574 343673647 /nfs/dbraw/zinc/67/36/47/343673647.db2.gz XFPOJBWXLPUZBX-UHFFFAOYSA-N 1 2 206.249 0.645 20 30 BCEDLO N#CCC1(C[NH+]2CCN(CCO)CC2)CC1 ZINC000083855139 343678778 /nfs/dbraw/zinc/67/87/78/343678778.db2.gz HIKKCKPINKMCHG-UHFFFAOYSA-N 1 2 223.320 0.290 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@@H+]1CCO[C@H](C)C1 ZINC000054172566 343656391 /nfs/dbraw/zinc/65/63/91/343656391.db2.gz FRVDPQKIHHAISD-ZJUUUORDSA-N 1 2 212.293 0.398 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@H+]1CCO[C@H](C)C1 ZINC000054172566 343656394 /nfs/dbraw/zinc/65/63/94/343656394.db2.gz FRVDPQKIHHAISD-ZJUUUORDSA-N 1 2 212.293 0.398 20 30 BCEDLO CC[C@@H]1C(=O)NCC[N@H+]1CCOCCC#N ZINC000338999190 343693247 /nfs/dbraw/zinc/69/32/47/343693247.db2.gz BKLPQOSGALVEIW-SNVBAGLBSA-N 1 2 225.292 0.127 20 30 BCEDLO CC[C@@H]1C(=O)NCC[N@@H+]1CCOCCC#N ZINC000338999190 343693249 /nfs/dbraw/zinc/69/32/49/343693249.db2.gz BKLPQOSGALVEIW-SNVBAGLBSA-N 1 2 225.292 0.127 20 30 BCEDLO C[N@H+](CCNS(C)(=O)=O)[C@@H]1CCC[C@@H]1C#N ZINC000602976780 349841407 /nfs/dbraw/zinc/84/14/07/349841407.db2.gz SRSWXVHAENLMNT-NXEZZACHSA-N 1 2 245.348 0.160 20 30 BCEDLO C[N@@H+](CCNS(C)(=O)=O)[C@@H]1CCC[C@@H]1C#N ZINC000602976780 349841409 /nfs/dbraw/zinc/84/14/09/349841409.db2.gz SRSWXVHAENLMNT-NXEZZACHSA-N 1 2 245.348 0.160 20 30 BCEDLO COCC#CCN1CCc2[nH+]c[nH]c2C1 ZINC000625434995 343735842 /nfs/dbraw/zinc/73/58/42/343735842.db2.gz CJSLKSSNQQPWFC-UHFFFAOYSA-N 1 2 205.261 0.418 20 30 BCEDLO COc1ccc(C(N)=[NH+]O[C@H]2CCNC2=O)cc1 ZINC000179118621 346973206 /nfs/dbraw/zinc/97/32/06/346973206.db2.gz FSIBPHOHNCJKFH-JTQLQIEISA-N 1 2 249.270 0.221 20 30 BCEDLO CN(CCC#N)C(=O)/C=C/c1[nH]cc[nH+]1 ZINC000493634830 529866340 /nfs/dbraw/zinc/86/63/40/529866340.db2.gz ZWTSSAUMGSBYHA-ONEGZZNKSA-N 1 2 204.233 0.795 20 30 BCEDLO COCC#CCN1CC[NH+](Cc2cn[nH]c2)CC1 ZINC000625473661 343873178 /nfs/dbraw/zinc/87/31/78/343873178.db2.gz CVVKVXAUCWGGIB-UHFFFAOYSA-N 1 2 248.330 0.177 20 30 BCEDLO COCC#CC[NH+]1CCN(Cc2cn[nH]c2)CC1 ZINC000625473661 343873180 /nfs/dbraw/zinc/87/31/80/343873180.db2.gz CVVKVXAUCWGGIB-UHFFFAOYSA-N 1 2 248.330 0.177 20 30 BCEDLO CNC(=O)C[N@H+](C)Cc1ccc(C#N)c(OC)c1 ZINC000234356345 343947618 /nfs/dbraw/zinc/94/76/18/343947618.db2.gz OUPZYTZMTZLWHC-UHFFFAOYSA-N 1 2 247.298 0.745 20 30 BCEDLO CNC(=O)C[N@@H+](C)Cc1ccc(C#N)c(OC)c1 ZINC000234356345 343947620 /nfs/dbraw/zinc/94/76/20/343947620.db2.gz OUPZYTZMTZLWHC-UHFFFAOYSA-N 1 2 247.298 0.745 20 30 BCEDLO CC#CC[NH2+]Cc1cn(C[C@@H](OC)C2CC2)nn1 ZINC000641181771 362258300 /nfs/dbraw/zinc/25/83/00/362258300.db2.gz CQSDJCUUHICKEX-CYBMUJFWSA-N 1 2 248.330 0.816 20 30 BCEDLO CN1C[C@H](C[N@H+](C)CC(C)(C)C#N)OC1=O ZINC000495794743 529972339 /nfs/dbraw/zinc/97/23/39/529972339.db2.gz VEILHVHYGSGNLU-VIFPVBQESA-N 1 2 225.292 0.919 20 30 BCEDLO CN1C[C@H](C[N@@H+](C)CC(C)(C)C#N)OC1=O ZINC000495794743 529972340 /nfs/dbraw/zinc/97/23/40/529972340.db2.gz VEILHVHYGSGNLU-VIFPVBQESA-N 1 2 225.292 0.919 20 30 BCEDLO C=C[C@H](C)NS(=O)(=O)CCn1cc[nH+]c1 ZINC000641377141 362380716 /nfs/dbraw/zinc/38/07/16/362380716.db2.gz ANVZLGSTQQWXLE-VIFPVBQESA-N 1 2 229.305 0.377 20 30 BCEDLO Cc1[nH]ncc1C[NH2+]C[C@H](O)CC1(C#N)CC1 ZINC000600719990 344362625 /nfs/dbraw/zinc/36/26/25/344362625.db2.gz XRVRNQIJQRIMEY-LLVKDONJSA-N 1 2 234.303 0.863 20 30 BCEDLO CC[N@@H+](CC(=O)NCC#N)C[C@H](C)C#N ZINC000042449719 344454754 /nfs/dbraw/zinc/45/47/54/344454754.db2.gz JMPRLICKJPGHNW-SECBINFHSA-N 1 2 208.265 0.108 20 30 BCEDLO CC[N@H+](CC(=O)NCC#N)C[C@H](C)C#N ZINC000042449719 344454755 /nfs/dbraw/zinc/45/47/55/344454755.db2.gz JMPRLICKJPGHNW-SECBINFHSA-N 1 2 208.265 0.108 20 30 BCEDLO CC(C)(CNC(=O)CC#N)[NH+]1CCOCC1 ZINC000408311298 344485873 /nfs/dbraw/zinc/48/58/73/344485873.db2.gz YNKQNQVLSNWDME-UHFFFAOYSA-N 1 2 225.292 0.127 20 30 BCEDLO C=C[C@H]([NH2+][C@H]1CCC[C@H]1CCO)C(=O)OC ZINC000381703532 344537690 /nfs/dbraw/zinc/53/76/90/344537690.db2.gz ISVGBFHCXXNTLN-DCAQKATOSA-N 1 2 227.304 0.855 20 30 BCEDLO C=CC[NH+]1CCN(Cc2nc(C)no2)CC1 ZINC000076964633 344811515 /nfs/dbraw/zinc/81/15/15/344811515.db2.gz YEDWEUAUSOOVLR-UHFFFAOYSA-N 1 2 222.292 0.682 20 30 BCEDLO C#CC[NH+]1CCN(Cc2nc(C)no2)CC1 ZINC000076964491 344811975 /nfs/dbraw/zinc/81/19/75/344811975.db2.gz JEGVBJUBLKAUKV-UHFFFAOYSA-N 1 2 220.276 0.129 20 30 BCEDLO C[C@@H]1OCC[C@H]1C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000578512140 344888663 /nfs/dbraw/zinc/88/86/63/344888663.db2.gz PLGILTGBVOAILH-UMNHJUIQSA-N 1 2 239.319 0.371 20 30 BCEDLO NC(CCO)=[NH+]OCc1cccc(Cl)n1 ZINC000121348559 344921961 /nfs/dbraw/zinc/92/19/61/344921961.db2.gz OLSDPYXRIQBMIX-UHFFFAOYSA-N 1 2 229.667 0.906 20 30 BCEDLO Cc1ncc(CO[NH+]=C(N)CCO)s1 ZINC000121349516 344921716 /nfs/dbraw/zinc/92/17/16/344921716.db2.gz WHZMSACIVGFTDU-UHFFFAOYSA-N 1 2 215.278 0.623 20 30 BCEDLO CCOC(=O)C[N@H+](CC)CCOCCC#N ZINC000385173436 344951774 /nfs/dbraw/zinc/95/17/74/344951774.db2.gz AECPUCAEGVLETE-UHFFFAOYSA-N 1 2 228.292 0.802 20 30 BCEDLO CCOC(=O)C[N@@H+](CC)CCOCCC#N ZINC000385173436 344951775 /nfs/dbraw/zinc/95/17/75/344951775.db2.gz AECPUCAEGVLETE-UHFFFAOYSA-N 1 2 228.292 0.802 20 30 BCEDLO C[C@H](C#N)NC(=O)[C@H]1CCCc2[nH+]c[nH]c21 ZINC000408275009 345014484 /nfs/dbraw/zinc/01/44/84/345014484.db2.gz RRFQXVLORRHBPE-SFYZADRCSA-N 1 2 218.260 0.858 20 30 BCEDLO C[C@H](C#N)NC(=O)[C@H]1CCCc2[nH]c[nH+]c21 ZINC000408275009 345014488 /nfs/dbraw/zinc/01/44/88/345014488.db2.gz RRFQXVLORRHBPE-SFYZADRCSA-N 1 2 218.260 0.858 20 30 BCEDLO Cc1cc(N[C@@H](C)Cn2cncn2)c(C#N)c[nH+]1 ZINC000425221747 192083565 /nfs/dbraw/zinc/08/35/65/192083565.db2.gz KIGGMVVSANIHQP-JTQLQIEISA-N 1 2 242.286 0.776 20 30 BCEDLO CCN1CCN(CC#N)C[C@H]1c1[nH]cc[nH+]1 ZINC000408279535 345024696 /nfs/dbraw/zinc/02/46/96/345024696.db2.gz AMVQZLOCAMZUHF-JTQLQIEISA-N 1 2 219.292 0.612 20 30 BCEDLO C=CCCNS(=O)(=O)CCn1cc[nH+]c1 ZINC000641606875 362543144 /nfs/dbraw/zinc/54/31/44/362543144.db2.gz RVHRELFSBQMXKA-UHFFFAOYSA-N 1 2 229.305 0.379 20 30 BCEDLO C=CCn1cc(CNc2cc(CO)cc[nH+]2)nn1 ZINC000641639298 362567065 /nfs/dbraw/zinc/56/70/65/362567065.db2.gz BSCTYBSLJCDLOK-UHFFFAOYSA-N 1 2 245.286 0.964 20 30 BCEDLO CCCC[N@@H+]1CCOC[C@H]1C(=O)N[C@H](C)C#N ZINC000248636560 345438332 /nfs/dbraw/zinc/43/83/32/345438332.db2.gz KZRMCQCIPOWALL-MNOVXSKESA-N 1 2 239.319 0.516 20 30 BCEDLO CCCC[N@H+]1CCOC[C@H]1C(=O)N[C@H](C)C#N ZINC000248636560 345438335 /nfs/dbraw/zinc/43/83/35/345438335.db2.gz KZRMCQCIPOWALL-MNOVXSKESA-N 1 2 239.319 0.516 20 30 BCEDLO NC(CCO)=[NH+]OCc1ccc(F)cc1 ZINC000136067070 345472606 /nfs/dbraw/zinc/47/26/06/345472606.db2.gz LFKYVMFMISSOOG-UHFFFAOYSA-N 1 2 212.224 0.997 20 30 BCEDLO C#CC[NH+]1CCN(c2cnccc2C#N)CC1 ZINC000094150542 345680324 /nfs/dbraw/zinc/68/03/24/345680324.db2.gz JUKDXUHKEXPVGZ-UHFFFAOYSA-N 1 2 226.283 0.708 20 30 BCEDLO C=CC[C@@H](CO)NC(=O)Cc1[nH]cc(CC)[nH+]1 ZINC000635794534 346064835 /nfs/dbraw/zinc/06/48/35/346064835.db2.gz AHVPYIGSRCYSSB-JTQLQIEISA-N 1 2 237.303 0.568 20 30 BCEDLO C=CC[C@H](CO)NC(=O)[C@@H]1C[C@H]1c1c[nH+]c[nH]1 ZINC000635796357 346065535 /nfs/dbraw/zinc/06/55/35/346065535.db2.gz LJPBTGDIIJPADC-OPRDCNLKSA-N 1 2 235.287 0.566 20 30 BCEDLO C=CC[C@H](CO)NC(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1 ZINC000635796357 346065537 /nfs/dbraw/zinc/06/55/37/346065537.db2.gz LJPBTGDIIJPADC-OPRDCNLKSA-N 1 2 235.287 0.566 20 30 BCEDLO CC#CC[C@@H](CO)NC(=O)[C@@H]1C[C@H]1c1c[nH+]c[nH]1 ZINC000636112213 346323285 /nfs/dbraw/zinc/32/32/85/346323285.db2.gz PSBHJZZFCZBNPP-HBNTYKKESA-N 1 2 247.298 0.404 20 30 BCEDLO CC#CC[C@@H](CO)NC(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1 ZINC000636112213 346323286 /nfs/dbraw/zinc/32/32/86/346323286.db2.gz PSBHJZZFCZBNPP-HBNTYKKESA-N 1 2 247.298 0.404 20 30 BCEDLO CC#CC[C@H](CO)NC(=O)Cc1[nH]cc(CC)[nH+]1 ZINC000636113305 346323526 /nfs/dbraw/zinc/32/35/26/346323526.db2.gz UAKQYSJYSRHKHT-LLVKDONJSA-N 1 2 249.314 0.405 20 30 BCEDLO C#CCN(CC#N)C(=O)CCn1cc[nH+]c1 ZINC000281566356 346362630 /nfs/dbraw/zinc/36/26/30/346362630.db2.gz QUCIIXZGZSUBFX-UHFFFAOYSA-N 1 2 216.244 0.259 20 30 BCEDLO CC#CC[N@H+](C)CC(=O)NCC1CCC1 ZINC000339764979 323121042 /nfs/dbraw/zinc/12/10/42/323121042.db2.gz WQXTWCKQMAVOMS-UHFFFAOYSA-N 1 2 208.305 0.858 20 30 BCEDLO CC#CC[N@@H+](C)CC(=O)NCC1CCC1 ZINC000339764979 323121043 /nfs/dbraw/zinc/12/10/43/323121043.db2.gz WQXTWCKQMAVOMS-UHFFFAOYSA-N 1 2 208.305 0.858 20 30 BCEDLO Cc1ccc(C(=O)N[C@](C)(C#N)C[NH+](C)C)cn1 ZINC000580611277 365813914 /nfs/dbraw/zinc/81/39/14/365813914.db2.gz SCIBVISDZWZYAQ-CYBMUJFWSA-N 1 2 246.314 0.964 20 30 BCEDLO N#CCNC(=O)C[NH+]1CCC[C@H](CC#N)C1 ZINC000397625048 537982389 /nfs/dbraw/zinc/98/23/89/537982389.db2.gz RVYQGYXTLVFJJO-SNVBAGLBSA-N 1 2 220.276 0.252 20 30 BCEDLO CC(C)(C)NS(=O)(=O)CC[NH2+]CCC#N ZINC000580640508 365838194 /nfs/dbraw/zinc/83/81/94/365838194.db2.gz BJUUALQABQSKIN-UHFFFAOYSA-N 1 2 233.337 0.208 20 30 BCEDLO N#Cc1cccc(C(=O)NCCc2[nH]cc[nH+]2)n1 ZINC000589407228 346697468 /nfs/dbraw/zinc/69/74/68/346697468.db2.gz PLXGMOOGQVJTJX-UHFFFAOYSA-N 1 2 241.254 0.649 20 30 BCEDLO N#CC1CN(c2cc(-n3cc[nH+]c3)ncn2)C1 ZINC000590085079 346771181 /nfs/dbraw/zinc/77/11/81/346771181.db2.gz RHLZPGPNWBQWDW-UHFFFAOYSA-N 1 2 226.243 0.622 20 30 BCEDLO CN(C)[C@H](C(=O)N1CC(C#N)C1)c1c[nH+]cn1C ZINC000590492112 347403801 /nfs/dbraw/zinc/40/38/01/347403801.db2.gz QLTDNMHBCGFOHT-NSHDSACASA-N 1 2 247.302 0.005 20 30 BCEDLO N#CC1CN(C(=O)[C@@H]2CCn3c[nH+]cc3C2)C1 ZINC000590483295 347364139 /nfs/dbraw/zinc/36/41/39/347364139.db2.gz BJSFFNBLYDSEAA-SNVBAGLBSA-N 1 2 230.271 0.427 20 30 BCEDLO C[C@H]1COCC[N@@H+]1CCNc1nccc(C#N)n1 ZINC000590688495 347491094 /nfs/dbraw/zinc/49/10/94/347491094.db2.gz YGTZXSDDYYIWFF-JTQLQIEISA-N 1 2 247.302 0.481 20 30 BCEDLO C[C@H]1COCC[N@H+]1CCNc1nccc(C#N)n1 ZINC000590688495 347491096 /nfs/dbraw/zinc/49/10/96/347491096.db2.gz YGTZXSDDYYIWFF-JTQLQIEISA-N 1 2 247.302 0.481 20 30 BCEDLO C=C(C)[C@@H](CO)[N@@H+](C)CC(=O)OCC ZINC000590689628 347491298 /nfs/dbraw/zinc/49/12/98/347491298.db2.gz KCBCPUHZYMHEET-SECBINFHSA-N 1 2 201.266 0.418 20 30 BCEDLO C=C(C)[C@@H](CO)[N@H+](C)CC(=O)OCC ZINC000590689628 347491303 /nfs/dbraw/zinc/49/13/03/347491303.db2.gz KCBCPUHZYMHEET-SECBINFHSA-N 1 2 201.266 0.418 20 30 BCEDLO C[C@@H]1[C@@H](C(=O)N[C@](C)(C#N)C[NH+](C)C)C1(F)F ZINC000571527475 323147100 /nfs/dbraw/zinc/14/71/00/323147100.db2.gz XMMJOFNBEFMXJM-KHQFGBGNSA-N 1 2 245.273 0.848 20 30 BCEDLO C#CCCNC(=O)[C@@H]1CCc2[nH+]ccn2C1 ZINC000364953554 347604685 /nfs/dbraw/zinc/60/46/85/347604685.db2.gz LNHHEDPPSTYEAJ-SNVBAGLBSA-N 1 2 217.272 0.585 20 30 BCEDLO C[C@@H]1C[C@H]([NH2+]CCC#N)C(=O)N1c1cnn(C)c1 ZINC000591745464 347695394 /nfs/dbraw/zinc/69/53/94/347695394.db2.gz AZKCNMKJPWFRCO-KOLCDFICSA-N 1 2 247.302 0.417 20 30 BCEDLO Cc1cc(NC[C@H]2CCCC(=O)N2)c(C#N)c[nH+]1 ZINC000591824409 347701897 /nfs/dbraw/zinc/70/18/97/347701897.db2.gz JMPAMTJOGVQWQF-LLVKDONJSA-N 1 2 244.298 0.764 20 30 BCEDLO Cc1cc(N[C@H]2CCN(C)C(=O)C2)c(C#N)c[nH+]1 ZINC000591823871 347702005 /nfs/dbraw/zinc/70/20/05/347702005.db2.gz HDOBIUKYUSYMTM-NSHDSACASA-N 1 2 244.298 0.716 20 30 BCEDLO Cn1cc[nH+]c1[C@@H](NCCC#N)C(C)(C)CO ZINC000592432165 347778304 /nfs/dbraw/zinc/77/83/04/347778304.db2.gz HZNSTDHHQXLUMA-SNVBAGLBSA-N 1 2 236.319 0.983 20 30 BCEDLO COC(=O)[C@@H]1CC[N@H+](Cc2ccncc2C#N)C1 ZINC000592060990 347732552 /nfs/dbraw/zinc/73/25/52/347732552.db2.gz HSKUVROLEDRLHJ-LLVKDONJSA-N 1 2 245.282 0.948 20 30 BCEDLO COC(=O)[C@@H]1CC[N@@H+](Cc2ccncc2C#N)C1 ZINC000592060990 347732556 /nfs/dbraw/zinc/73/25/56/347732556.db2.gz HSKUVROLEDRLHJ-LLVKDONJSA-N 1 2 245.282 0.948 20 30 BCEDLO C[N@H+](Cc1ccncc1C#N)[C@@]1(CO)CCOC1 ZINC000592100738 347733420 /nfs/dbraw/zinc/73/34/20/347733420.db2.gz MYUVYMUHGDHQEZ-CYBMUJFWSA-N 1 2 247.298 0.536 20 30 BCEDLO C[N@@H+](Cc1ccncc1C#N)[C@@]1(CO)CCOC1 ZINC000592100738 347733422 /nfs/dbraw/zinc/73/34/22/347733422.db2.gz MYUVYMUHGDHQEZ-CYBMUJFWSA-N 1 2 247.298 0.536 20 30 BCEDLO C[N@H+](CCOCCO)Cc1ccncc1C#N ZINC000592120634 347736820 /nfs/dbraw/zinc/73/68/20/347736820.db2.gz IIFZKSZRFNGOLF-UHFFFAOYSA-N 1 2 235.287 0.394 20 30 BCEDLO C[N@@H+](CCOCCO)Cc1ccncc1C#N ZINC000592120634 347736821 /nfs/dbraw/zinc/73/68/21/347736821.db2.gz IIFZKSZRFNGOLF-UHFFFAOYSA-N 1 2 235.287 0.394 20 30 BCEDLO N#Cc1cnccc1C[N@H+]1CCC[C@](O)(CO)C1 ZINC000592125445 347738509 /nfs/dbraw/zinc/73/85/09/347738509.db2.gz XNLNZZLYDCTUPH-CYBMUJFWSA-N 1 2 247.298 0.272 20 30 BCEDLO N#Cc1cnccc1C[N@@H+]1CCC[C@](O)(CO)C1 ZINC000592125445 347738511 /nfs/dbraw/zinc/73/85/11/347738511.db2.gz XNLNZZLYDCTUPH-CYBMUJFWSA-N 1 2 247.298 0.272 20 30 BCEDLO CO[C@@H]1C[N@H+](Cc2ccncc2C#N)C[C@H]1O ZINC000592126759 347738883 /nfs/dbraw/zinc/73/88/83/347738883.db2.gz QEGYSQHQGWRGGV-VXGBXAGGSA-N 1 2 233.271 0.145 20 30 BCEDLO CO[C@@H]1C[N@@H+](Cc2ccncc2C#N)C[C@H]1O ZINC000592126759 347738886 /nfs/dbraw/zinc/73/88/86/347738886.db2.gz QEGYSQHQGWRGGV-VXGBXAGGSA-N 1 2 233.271 0.145 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1C[C@@H](C)[C@H](C(=O)OC)C1 ZINC000592128453 347739049 /nfs/dbraw/zinc/73/90/49/347739049.db2.gz UQZULSMZADOBBE-BBBLOLIVSA-N 1 2 241.287 0.455 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1C[C@@H](C)[C@H](C(=O)OC)C1 ZINC000592128453 347739050 /nfs/dbraw/zinc/73/90/50/347739050.db2.gz UQZULSMZADOBBE-BBBLOLIVSA-N 1 2 241.287 0.455 20 30 BCEDLO COc1ccncc1C[N@@H+]1CC[C@@](O)(CC#N)C1 ZINC000592155237 347745367 /nfs/dbraw/zinc/74/53/67/347745367.db2.gz YWVMADBCMJIWPR-ZDUSSCGKSA-N 1 2 247.298 0.941 20 30 BCEDLO COc1ccncc1C[N@H+]1CC[C@@](O)(CC#N)C1 ZINC000592155237 347745368 /nfs/dbraw/zinc/74/53/68/347745368.db2.gz YWVMADBCMJIWPR-ZDUSSCGKSA-N 1 2 247.298 0.941 20 30 BCEDLO Cc1nnc([C@H](C)[N@@H+]2CC[C@](O)(CC#N)C2)[nH]1 ZINC000592155315 347745441 /nfs/dbraw/zinc/74/54/41/347745441.db2.gz ZTUDZKFCIYVIRP-GZMMTYOYSA-N 1 2 235.291 0.525 20 30 BCEDLO Cc1nnc([C@H](C)[N@H+]2CC[C@](O)(CC#N)C2)[nH]1 ZINC000592155315 347745444 /nfs/dbraw/zinc/74/54/44/347745444.db2.gz ZTUDZKFCIYVIRP-GZMMTYOYSA-N 1 2 235.291 0.525 20 30 BCEDLO Cc1nnc([C@@H](C)[N@@H+]2CC[C@](O)(CC#N)C2)[nH]1 ZINC000592155321 347745554 /nfs/dbraw/zinc/74/55/54/347745554.db2.gz ZTUDZKFCIYVIRP-LDYMZIIASA-N 1 2 235.291 0.525 20 30 BCEDLO Cc1nnc([C@@H](C)[N@H+]2CC[C@](O)(CC#N)C2)[nH]1 ZINC000592155321 347745555 /nfs/dbraw/zinc/74/55/55/347745555.db2.gz ZTUDZKFCIYVIRP-LDYMZIIASA-N 1 2 235.291 0.525 20 30 BCEDLO COC(=O)[C@H]1C[C@H](O)C[N@H+](CC2(C#N)CC2)C1 ZINC000592191984 347748960 /nfs/dbraw/zinc/74/89/60/347748960.db2.gz BFPDSVBMVIMAGP-UWVGGRQHSA-N 1 2 238.287 0.146 20 30 BCEDLO COC(=O)[C@H]1C[C@H](O)C[N@@H+](CC2(C#N)CC2)C1 ZINC000592191984 347748963 /nfs/dbraw/zinc/74/89/63/347748963.db2.gz BFPDSVBMVIMAGP-UWVGGRQHSA-N 1 2 238.287 0.146 20 30 BCEDLO CCc1ncc(C[N@@H+]2CC[C@](O)(CC#N)C2)cn1 ZINC000592525939 347795718 /nfs/dbraw/zinc/79/57/18/347795718.db2.gz VKWUTYIHSFOUDU-CYBMUJFWSA-N 1 2 246.314 0.889 20 30 BCEDLO CCc1ncc(C[N@H+]2CC[C@](O)(CC#N)C2)cn1 ZINC000592525939 347795719 /nfs/dbraw/zinc/79/57/19/347795719.db2.gz VKWUTYIHSFOUDU-CYBMUJFWSA-N 1 2 246.314 0.889 20 30 BCEDLO N#CCC[NH2+][C@@H]1CCCc2c1cnn2CCO ZINC000592429459 347785272 /nfs/dbraw/zinc/78/52/72/347785272.db2.gz KXKJLAPSJYAUFP-LLVKDONJSA-N 1 2 234.303 0.756 20 30 BCEDLO COc1ncncc1C[NH2+]CC1(C#N)CC1 ZINC000592511161 347792724 /nfs/dbraw/zinc/79/27/24/347792724.db2.gz UIXMVOGELHIGSQ-UHFFFAOYSA-N 1 2 218.260 0.879 20 30 BCEDLO C=CC[N@H+](CCC#N)C[C@@H]1CCC(=O)N1 ZINC000593028771 347847424 /nfs/dbraw/zinc/84/74/24/347847424.db2.gz CCVOHACCOOUDQM-JTQLQIEISA-N 1 2 207.277 0.667 20 30 BCEDLO C=CC[N@@H+](CCC#N)C[C@@H]1CCC(=O)N1 ZINC000593028771 347847426 /nfs/dbraw/zinc/84/74/26/347847426.db2.gz CCVOHACCOOUDQM-JTQLQIEISA-N 1 2 207.277 0.667 20 30 BCEDLO CC[C@@H]1C[N@H+](CC(=O)NCC#N)[C@@H](CC)CO1 ZINC000593058031 347848016 /nfs/dbraw/zinc/84/80/16/347848016.db2.gz ICQQLIWJMHGVGD-WDEREUQCSA-N 1 2 239.319 0.516 20 30 BCEDLO CC[C@@H]1C[N@@H+](CC(=O)NCC#N)[C@@H](CC)CO1 ZINC000593058031 347848017 /nfs/dbraw/zinc/84/80/17/347848017.db2.gz ICQQLIWJMHGVGD-WDEREUQCSA-N 1 2 239.319 0.516 20 30 BCEDLO CC[C@H]1COC(C)(C)C[N@@H+]1CC(=O)NCC#N ZINC000593057278 347848303 /nfs/dbraw/zinc/84/83/03/347848303.db2.gz SBPTXVMNGMSTAE-JTQLQIEISA-N 1 2 239.319 0.516 20 30 BCEDLO CC[C@H]1COC(C)(C)C[N@H+]1CC(=O)NCC#N ZINC000593057278 347848306 /nfs/dbraw/zinc/84/83/06/347848306.db2.gz SBPTXVMNGMSTAE-JTQLQIEISA-N 1 2 239.319 0.516 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)[C@@H]1CC12CC2 ZINC000593153610 347865953 /nfs/dbraw/zinc/86/59/53/347865953.db2.gz WZSHLTKSKGGQFA-ONGXEEELSA-N 1 2 221.304 0.747 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)c1nccs1 ZINC000593153000 347866282 /nfs/dbraw/zinc/86/62/82/347866282.db2.gz CHGGKVMVSLTAFU-JTQLQIEISA-N 1 2 238.316 0.717 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)C1=CCC1 ZINC000593154868 347866468 /nfs/dbraw/zinc/86/64/68/347866468.db2.gz NQJZXKLYOQRXGC-LLVKDONJSA-N 1 2 207.277 0.667 20 30 BCEDLO CN(CC#N)C(=O)Cc1cn2c([nH+]1)CCCC2 ZINC000593441187 347891381 /nfs/dbraw/zinc/89/13/81/347891381.db2.gz FNOGQVTZMQVCKL-UHFFFAOYSA-N 1 2 232.287 0.744 20 30 BCEDLO C[C@H](C#N)C[NH2+]C[C@H](C)S(C)(=O)=O ZINC000577365652 365935045 /nfs/dbraw/zinc/93/50/45/365935045.db2.gz FETVHKACBZMODO-SFYZADRCSA-N 1 2 204.295 0.169 20 30 BCEDLO CC[C@H](C#N)C(=O)N[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000593540587 347909413 /nfs/dbraw/zinc/90/94/13/347909413.db2.gz CKFADOIZPPIGEQ-RKDXNWHRSA-N 1 2 232.287 0.933 20 30 BCEDLO CC[C@H](C#N)C(=O)N[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000593540587 347909415 /nfs/dbraw/zinc/90/94/15/347909415.db2.gz CKFADOIZPPIGEQ-RKDXNWHRSA-N 1 2 232.287 0.933 20 30 BCEDLO C[N@H+](Cc1cccc(C#N)c1)[C@@H]1CC(=O)NC1=O ZINC000593920016 347963261 /nfs/dbraw/zinc/96/32/61/347963261.db2.gz GLMXSHVUVZBAMQ-LLVKDONJSA-N 1 2 243.266 0.405 20 30 BCEDLO C[N@@H+](Cc1cccc(C#N)c1)[C@@H]1CC(=O)NC1=O ZINC000593920016 347963264 /nfs/dbraw/zinc/96/32/64/347963264.db2.gz GLMXSHVUVZBAMQ-LLVKDONJSA-N 1 2 243.266 0.405 20 30 BCEDLO CC(C)(C#N)CNC(=O)C[NH+]1CC(C)(C)C1 ZINC000594340690 348036988 /nfs/dbraw/zinc/03/69/88/348036988.db2.gz BIBXFYADSMWSAD-UHFFFAOYSA-N 1 2 223.320 0.994 20 30 BCEDLO C[C@@H](NC(=O)c1cnn(C)c1C#N)c1[nH]cc[nH+]1 ZINC000594421082 348050501 /nfs/dbraw/zinc/05/05/01/348050501.db2.gz KBGKPITXUILFQY-SSDOTTSWSA-N 1 2 244.258 0.506 20 30 BCEDLO N#Cc1ccc(CC[N@@H+]2CCNC(=O)C2)cc1 ZINC000595290360 348213152 /nfs/dbraw/zinc/21/31/52/348213152.db2.gz ZLCOPWHILUAPMP-UHFFFAOYSA-N 1 2 229.283 0.533 20 30 BCEDLO N#Cc1ccc(CC[N@H+]2CCNC(=O)C2)cc1 ZINC000595290360 348213155 /nfs/dbraw/zinc/21/31/55/348213155.db2.gz ZLCOPWHILUAPMP-UHFFFAOYSA-N 1 2 229.283 0.533 20 30 BCEDLO COCCN(CCC#N)Cc1c[nH+]cn1C ZINC000401856940 348207214 /nfs/dbraw/zinc/20/72/14/348207214.db2.gz VYTWPACESVCEPF-UHFFFAOYSA-N 1 2 222.292 0.782 20 30 BCEDLO C=CCCC(=O)N(C)CC[NH+]1CCOCC1 ZINC000171419521 187389881 /nfs/dbraw/zinc/38/98/81/187389881.db2.gz AVRDNLLBNXKRCC-UHFFFAOYSA-N 1 2 226.320 0.743 20 30 BCEDLO CN(CC(=O)NC1(C#N)CCC1)Cc1[nH]cc[nH+]1 ZINC000595402235 348239191 /nfs/dbraw/zinc/23/91/91/348239191.db2.gz WLSYVMXWZNOZDS-UHFFFAOYSA-N 1 2 247.302 0.404 20 30 BCEDLO Cn1c[nH+]c(CN2CC[C@@](F)(C#N)C2)c1 ZINC000595455358 348254774 /nfs/dbraw/zinc/25/47/74/348254774.db2.gz MRPKBHQUWJNIIS-SNVBAGLBSA-N 1 2 208.240 0.858 20 30 BCEDLO CO[C@H](C[NH+]1CC(C)(C#N)C1)[C@H]1CCOC1 ZINC000595465278 348257714 /nfs/dbraw/zinc/25/77/14/348257714.db2.gz BJJWBDGTAIKIHJ-WDEREUQCSA-N 1 2 224.304 0.883 20 30 BCEDLO N#CCCC[NH+]1CCN(c2ncns2)CC1 ZINC000595515468 348259835 /nfs/dbraw/zinc/25/98/35/348259835.db2.gz KEVWMJHYXNDXHG-UHFFFAOYSA-N 1 2 237.332 0.964 20 30 BCEDLO COCC[N@H+](CCC#N)C[C@@H](COC)OC ZINC000595334441 348229223 /nfs/dbraw/zinc/22/92/23/348229223.db2.gz QPEXJKPOTIPONA-NSHDSACASA-N 1 2 230.308 0.510 20 30 BCEDLO COCC[N@@H+](CCC#N)C[C@@H](COC)OC ZINC000595334441 348229225 /nfs/dbraw/zinc/22/92/25/348229225.db2.gz QPEXJKPOTIPONA-NSHDSACASA-N 1 2 230.308 0.510 20 30 BCEDLO CCN1OC[C@H]([N@@H+]2CCC[C@H](CC#N)C2)C1=O ZINC000595623585 348292145 /nfs/dbraw/zinc/29/21/45/348292145.db2.gz UMBBCXOOEHZFBQ-MNOVXSKESA-N 1 2 237.303 0.774 20 30 BCEDLO CCN1OC[C@H]([N@H+]2CCC[C@H](CC#N)C2)C1=O ZINC000595623585 348292150 /nfs/dbraw/zinc/29/21/50/348292150.db2.gz UMBBCXOOEHZFBQ-MNOVXSKESA-N 1 2 237.303 0.774 20 30 BCEDLO N#CC[NH2+][C@@H](C1CC1)C1(CO)CCOCC1 ZINC000595595415 348293549 /nfs/dbraw/zinc/29/35/49/348293549.db2.gz HFHQNFPMLVTRDL-NSHDSACASA-N 1 2 224.304 0.667 20 30 BCEDLO C[N@H+](Cc1n[nH]c(=O)o1)Cc1ccnc(C#N)c1 ZINC000595547901 348268521 /nfs/dbraw/zinc/26/85/21/348268521.db2.gz UERBGSBGUOGJON-UHFFFAOYSA-N 1 2 245.242 0.674 20 30 BCEDLO C[N@@H+](Cc1n[nH]c(=O)o1)Cc1ccnc(C#N)c1 ZINC000595547901 348268523 /nfs/dbraw/zinc/26/85/23/348268523.db2.gz UERBGSBGUOGJON-UHFFFAOYSA-N 1 2 245.242 0.674 20 30 BCEDLO CCc1nnc([C@@H](C)[N@@H+]2CC[C@@](O)(CC#N)C2)[nH]1 ZINC000595560505 348281185 /nfs/dbraw/zinc/28/11/85/348281185.db2.gz YTIPAMRSXYQWDI-SKDRFNHKSA-N 1 2 249.318 0.779 20 30 BCEDLO CCc1nnc([C@@H](C)[N@H+]2CC[C@@](O)(CC#N)C2)[nH]1 ZINC000595560505 348281188 /nfs/dbraw/zinc/28/11/88/348281188.db2.gz YTIPAMRSXYQWDI-SKDRFNHKSA-N 1 2 249.318 0.779 20 30 BCEDLO C=CCCN1C[C@H](C)[N@@H+](CCO)C[C@H]1C ZINC000419328228 192121870 /nfs/dbraw/zinc/12/18/70/192121870.db2.gz OGQKTCFKSYCNAR-NEPJUHHUSA-N 1 2 212.337 0.949 20 30 BCEDLO C[C@H](C#N)[N@H+](CC[C@@H]1CCNC1=O)C1CC1 ZINC000595710129 348322148 /nfs/dbraw/zinc/32/21/48/348322148.db2.gz NCEJRBFGTABNTO-ZJUUUORDSA-N 1 2 221.304 0.889 20 30 BCEDLO C[N@H+](C[C@@H](C#N)CCC#N)C[C@H]1COCCO1 ZINC000595735781 348318348 /nfs/dbraw/zinc/31/83/48/348318348.db2.gz CPOKHZHODZNYND-NEPJUHHUSA-N 1 2 237.303 0.777 20 30 BCEDLO C[N@@H+](C[C@@H](C#N)CCC#N)C[C@H]1COCCO1 ZINC000595735781 348318350 /nfs/dbraw/zinc/31/83/50/348318350.db2.gz CPOKHZHODZNYND-NEPJUHHUSA-N 1 2 237.303 0.777 20 30 BCEDLO C[C@H](C#N)[N@@H+](CC[C@@H]1CCNC1=O)C1CC1 ZINC000595710129 348322150 /nfs/dbraw/zinc/32/21/50/348322150.db2.gz NCEJRBFGTABNTO-ZJUUUORDSA-N 1 2 221.304 0.889 20 30 BCEDLO C[C@@]1(C#N)CC[N@H+](CC(=O)N2CCC2)C1 ZINC000595833682 348367119 /nfs/dbraw/zinc/36/71/19/348367119.db2.gz ILQMGYYOBUEXKI-NSHDSACASA-N 1 2 207.277 0.454 20 30 BCEDLO C[C@@]1(C#N)CC[N@@H+](CC(=O)N2CCC2)C1 ZINC000595833682 348367121 /nfs/dbraw/zinc/36/71/21/348367121.db2.gz ILQMGYYOBUEXKI-NSHDSACASA-N 1 2 207.277 0.454 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CCC2(COC2)C1 ZINC000595833453 348367418 /nfs/dbraw/zinc/36/74/18/348367418.db2.gz JOUYGQDYGIWEEV-SECBINFHSA-N 1 2 211.261 0.436 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CCC2(COC2)C1 ZINC000595833453 348367421 /nfs/dbraw/zinc/36/74/21/348367421.db2.gz JOUYGQDYGIWEEV-SECBINFHSA-N 1 2 211.261 0.436 20 30 BCEDLO C[C@@H](C(=O)N(C)C)[N@@H+]1CC[C@](C)(C#N)C1 ZINC000595834278 348368111 /nfs/dbraw/zinc/36/81/11/348368111.db2.gz ILMHELRCZPEVHH-GXSJLCMTSA-N 1 2 209.293 0.699 20 30 BCEDLO C[C@@H](C(=O)N(C)C)[N@H+]1CC[C@](C)(C#N)C1 ZINC000595834278 348368113 /nfs/dbraw/zinc/36/81/13/348368113.db2.gz ILMHELRCZPEVHH-GXSJLCMTSA-N 1 2 209.293 0.699 20 30 BCEDLO CNC(=O)NC(=O)[C@H](C)[N@@H+]1CC[C@@](C)(C#N)C1 ZINC000595835546 348368838 /nfs/dbraw/zinc/36/88/38/348368838.db2.gz SCYFLDMRWMFGFB-KWQFWETISA-N 1 2 238.291 0.066 20 30 BCEDLO CNC(=O)NC(=O)[C@H](C)[N@H+]1CC[C@@](C)(C#N)C1 ZINC000595835546 348368839 /nfs/dbraw/zinc/36/88/39/348368839.db2.gz SCYFLDMRWMFGFB-KWQFWETISA-N 1 2 238.291 0.066 20 30 BCEDLO C[C@@H](C(=O)NC1CC1)[N@@H+]1CC[C@](C)(C#N)C1 ZINC000595835155 348369385 /nfs/dbraw/zinc/36/93/85/348369385.db2.gz OVGHIPRKSBJRTG-JOYOIKCWSA-N 1 2 221.304 0.889 20 30 BCEDLO C[C@@H](C(=O)NC1CC1)[N@H+]1CC[C@](C)(C#N)C1 ZINC000595835155 348369388 /nfs/dbraw/zinc/36/93/88/348369388.db2.gz OVGHIPRKSBJRTG-JOYOIKCWSA-N 1 2 221.304 0.889 20 30 BCEDLO CCN(C)C(=O)C[N@@H+]1CC[C@@](C)(C#N)C1 ZINC000595840231 348373262 /nfs/dbraw/zinc/37/32/62/348373262.db2.gz PMDLJXMXDZTSIR-NSHDSACASA-N 1 2 209.293 0.700 20 30 BCEDLO CCN(C)C(=O)C[N@H+]1CC[C@@](C)(C#N)C1 ZINC000595840231 348373264 /nfs/dbraw/zinc/37/32/64/348373264.db2.gz PMDLJXMXDZTSIR-NSHDSACASA-N 1 2 209.293 0.700 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1occc1C(=O)OC ZINC000595863319 348383584 /nfs/dbraw/zinc/38/35/84/348383584.db2.gz BZBVAWJANCOKMX-MRVPVSSYSA-N 1 2 225.244 0.703 20 30 BCEDLO CN1CCC[C@H]([N@@H+]2CC[C@](C)(C#N)C2)C1=O ZINC000595845010 348354708 /nfs/dbraw/zinc/35/47/08/348354708.db2.gz XNFXCGZRWMDFDK-CMPLNLGQSA-N 1 2 221.304 0.843 20 30 BCEDLO CN1CCC[C@H]([N@H+]2CC[C@](C)(C#N)C2)C1=O ZINC000595845010 348354712 /nfs/dbraw/zinc/35/47/12/348354712.db2.gz XNFXCGZRWMDFDK-CMPLNLGQSA-N 1 2 221.304 0.843 20 30 BCEDLO CC[N@H+](CCC(=O)N(C)CCC#N)[C@H](C)C#N ZINC000595820583 348361609 /nfs/dbraw/zinc/36/16/09/348361609.db2.gz MVUCAHBCNOAVCQ-LLVKDONJSA-N 1 2 236.319 0.983 20 30 BCEDLO CC[N@@H+](CCC(=O)N(C)CCC#N)[C@H](C)C#N ZINC000595820583 348361614 /nfs/dbraw/zinc/36/16/14/348361614.db2.gz MVUCAHBCNOAVCQ-LLVKDONJSA-N 1 2 236.319 0.983 20 30 BCEDLO C[C@@H](Cn1cc[nH+]c1)Nc1c(C#N)cnn1C ZINC000596079744 348439252 /nfs/dbraw/zinc/43/92/52/348439252.db2.gz WUXVLSPAUSMBCH-VIFPVBQESA-N 1 2 230.275 0.989 20 30 BCEDLO C=C[C@H](CO)Nc1cc(CC(=O)OC)cc[nH+]1 ZINC000596545466 348584991 /nfs/dbraw/zinc/58/49/91/348584991.db2.gz YQDQRRTWOOJNFL-SNVBAGLBSA-N 1 2 236.271 0.756 20 30 BCEDLO C[C@@H](CC#N)C(=O)NCCCn1cc[nH+]c1 ZINC000596622479 348595583 /nfs/dbraw/zinc/59/55/83/348595583.db2.gz GSLSVYBLICUMFU-JTQLQIEISA-N 1 2 220.276 0.939 20 30 BCEDLO CC[C@H](C#N)NC(=O)[C@@H]1CCc2c[nH+]cn2C1 ZINC000597038802 348647650 /nfs/dbraw/zinc/64/76/50/348647650.db2.gz GUDXLCJLBWQTOS-NXEZZACHSA-N 1 2 232.287 0.864 20 30 BCEDLO CCCn1nccc1C[NH+]1CCN(CC#N)CC1 ZINC000596994866 348640410 /nfs/dbraw/zinc/64/04/10/348640410.db2.gz IVJPHPWZFLQTJK-UHFFFAOYSA-N 1 2 247.346 0.934 20 30 BCEDLO N#CCN1CC[NH+](Cc2cnn3c2CCC3)CC1 ZINC000596996518 348640895 /nfs/dbraw/zinc/64/08/95/348640895.db2.gz WZHYSIYBEKDHRC-UHFFFAOYSA-N 1 2 245.330 0.470 20 30 BCEDLO C[C@@H](CC#N)C(=O)N(C)Cc1[nH]cc[nH+]1 ZINC000597178281 348680839 /nfs/dbraw/zinc/68/08/39/348680839.db2.gz PVEKBEORAJVMLQ-QMMMGPOBSA-N 1 2 206.249 0.918 20 30 BCEDLO CC1(C#N)CN(C(=O)[C@@H]2CCc3[nH+]c[nH]c3C2)C1 ZINC000597604982 348768424 /nfs/dbraw/zinc/76/84/24/348768424.db2.gz SFEIEQPZRAGHQO-SECBINFHSA-N 1 2 244.298 0.887 20 30 BCEDLO CC1(C#N)CN(C(=O)[C@@H]2CCc3[nH]c[nH+]c3C2)C1 ZINC000597604982 348768425 /nfs/dbraw/zinc/76/84/25/348768425.db2.gz SFEIEQPZRAGHQO-SECBINFHSA-N 1 2 244.298 0.887 20 30 BCEDLO C[C@H](CC#N)C(=O)N1CCn2c[nH+]cc2C1 ZINC000597670296 348782843 /nfs/dbraw/zinc/78/28/43/348782843.db2.gz PPQJGBKYGMEJBU-SECBINFHSA-N 1 2 218.260 0.775 20 30 BCEDLO N#CCC1CN(C(=O)[C@H]2CCc3c[nH+]cn3C2)C1 ZINC000598023988 348862115 /nfs/dbraw/zinc/86/21/15/348862115.db2.gz AWIKIUUWUYVHRC-NSHDSACASA-N 1 2 244.298 0.818 20 30 BCEDLO C[C@H](CC#N)C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000598836768 349053097 /nfs/dbraw/zinc/05/30/97/349053097.db2.gz QUVNQVYDORYWHX-MWLCHTKSSA-N 1 2 222.292 0.496 20 30 BCEDLO CC(C)(C#N)C[C@@H](O)C[NH2+]Cc1ccn[nH]1 ZINC000598714746 349025200 /nfs/dbraw/zinc/02/52/00/349025200.db2.gz JZRDKEODPIGKTJ-SNVBAGLBSA-N 1 2 222.292 0.800 20 30 BCEDLO CC(=O)NC1C[NH+](C[C@@H](O)CC(C)(C)C#N)C1 ZINC000598700482 349034230 /nfs/dbraw/zinc/03/42/30/349034230.db2.gz CCENNKZZDPRNCV-NSHDSACASA-N 1 2 239.319 0.107 20 30 BCEDLO C[N@@H+]1CCOC[C@H]1CNc1cccnc1C#N ZINC000599160065 349108611 /nfs/dbraw/zinc/10/86/11/349108611.db2.gz CVAWNGHRGBGWJS-SNVBAGLBSA-N 1 2 232.287 0.696 20 30 BCEDLO C[N@H+]1CCOC[C@H]1CNc1cccnc1C#N ZINC000599160065 349108615 /nfs/dbraw/zinc/10/86/15/349108615.db2.gz CVAWNGHRGBGWJS-SNVBAGLBSA-N 1 2 232.287 0.696 20 30 BCEDLO N#CC1(C(=O)N[C@@H]2Cc3c[nH+]cn3C2)CCC1 ZINC000598942494 349062549 /nfs/dbraw/zinc/06/25/49/349062549.db2.gz BRVKCHLVHOASEV-SECBINFHSA-N 1 2 230.271 0.618 20 30 BCEDLO CC[C@H](C#N)C(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000598940980 349063031 /nfs/dbraw/zinc/06/30/31/349063031.db2.gz ZTFLNIJIJJBWGG-BDAKNGLRSA-N 1 2 218.260 0.474 20 30 BCEDLO Cn1ncc(C#N)c1NC[C@H]1COCC[N@@H+]1C ZINC000599160090 349109141 /nfs/dbraw/zinc/10/91/41/349109141.db2.gz DPHIINGYXHLONZ-JTQLQIEISA-N 1 2 235.291 0.034 20 30 BCEDLO Cn1ncc(C#N)c1NC[C@H]1COCC[N@H+]1C ZINC000599160090 349109143 /nfs/dbraw/zinc/10/91/43/349109143.db2.gz DPHIINGYXHLONZ-JTQLQIEISA-N 1 2 235.291 0.034 20 30 BCEDLO C[C@H](C#N)C[N@H+](CCc1cn(C)nn1)C1CC1 ZINC000599339915 349151902 /nfs/dbraw/zinc/15/19/02/349151902.db2.gz OGTSJAVAEPPPPU-SNVBAGLBSA-N 1 2 233.319 0.982 20 30 BCEDLO C[C@H](C#N)C[N@@H+](CCc1cn(C)nn1)C1CC1 ZINC000599339915 349151904 /nfs/dbraw/zinc/15/19/04/349151904.db2.gz OGTSJAVAEPPPPU-SNVBAGLBSA-N 1 2 233.319 0.982 20 30 BCEDLO C[C@H](CC#N)[N@H+](C)CCc1cn(C)nn1 ZINC000599311163 349145248 /nfs/dbraw/zinc/14/52/48/349145248.db2.gz HHHULDGSXJZSFX-SECBINFHSA-N 1 2 207.281 0.592 20 30 BCEDLO C[C@H](CC#N)[N@@H+](C)CCc1cn(C)nn1 ZINC000599311163 349145251 /nfs/dbraw/zinc/14/52/51/349145251.db2.gz HHHULDGSXJZSFX-SECBINFHSA-N 1 2 207.281 0.592 20 30 BCEDLO C=C[C@@H]([NH2+]CCCOC(F)F)C(=O)OC ZINC000308943078 349178851 /nfs/dbraw/zinc/17/88/51/349178851.db2.gz MVLQHTAGZXKIJA-SSDOTTSWSA-N 1 2 223.219 0.933 20 30 BCEDLO Cn1cc(CC[N@@H+]2CCC[C@](C)(C#N)C2)nn1 ZINC000599361454 349160039 /nfs/dbraw/zinc/16/00/39/349160039.db2.gz HCEZNPHJMAWBJW-GFCCVEGCSA-N 1 2 233.319 0.983 20 30 BCEDLO Cn1cc(CC[N@H+]2CCC[C@](C)(C#N)C2)nn1 ZINC000599361454 349160042 /nfs/dbraw/zinc/16/00/42/349160042.db2.gz HCEZNPHJMAWBJW-GFCCVEGCSA-N 1 2 233.319 0.983 20 30 BCEDLO COC(=O)[C@@]1(OC)CC[N@H+](CCC#N)C1 ZINC000599569047 349223301 /nfs/dbraw/zinc/22/33/01/349223301.db2.gz VOFNDEKJEMWRIL-SNVBAGLBSA-N 1 2 212.249 0.164 20 30 BCEDLO COC(=O)[C@@]1(OC)CC[N@@H+](CCC#N)C1 ZINC000599569047 349223305 /nfs/dbraw/zinc/22/33/05/349223305.db2.gz VOFNDEKJEMWRIL-SNVBAGLBSA-N 1 2 212.249 0.164 20 30 BCEDLO CNC(=O)C[N@@H+]1CCc2c(CC#N)cccc2C1 ZINC000599686026 349244785 /nfs/dbraw/zinc/24/47/85/349244785.db2.gz MCDVBHNXGDXQNU-UHFFFAOYSA-N 1 2 243.310 0.857 20 30 BCEDLO CNC(=O)C[N@H+]1CCc2c(CC#N)cccc2C1 ZINC000599686026 349244789 /nfs/dbraw/zinc/24/47/89/349244789.db2.gz MCDVBHNXGDXQNU-UHFFFAOYSA-N 1 2 243.310 0.857 20 30 BCEDLO N#CCC1CN(C(=O)C2([NH+]3CCOCC3)CC2)C1 ZINC000601666130 349321436 /nfs/dbraw/zinc/32/14/36/349321436.db2.gz IVRAORIVUOTJQS-UHFFFAOYSA-N 1 2 249.314 0.223 20 30 BCEDLO C[C@H]1C[N@H+](CCCC#N)CC[S@@]1=O ZINC000307608085 349324154 /nfs/dbraw/zinc/32/41/54/349324154.db2.gz CLXXEHKKHKZBGT-ZANVPECISA-N 1 2 200.307 0.743 20 30 BCEDLO C[C@H]1C[N@@H+](CCCC#N)CC[S@@]1=O ZINC000307608085 349324157 /nfs/dbraw/zinc/32/41/57/349324157.db2.gz CLXXEHKKHKZBGT-ZANVPECISA-N 1 2 200.307 0.743 20 30 BCEDLO C=CCCOCC(=O)N1CC(n2cc[nH+]c2)C1 ZINC000603916732 350056154 /nfs/dbraw/zinc/05/61/54/350056154.db2.gz WYXFBDGKBRNUSQ-UHFFFAOYSA-N 1 2 235.287 0.859 20 30 BCEDLO C=CCOCCCNC(=O)Cn1cc[nH+]c1 ZINC000618523777 350125833 /nfs/dbraw/zinc/12/58/33/350125833.db2.gz PMLNWCYWTKVTRK-UHFFFAOYSA-N 1 2 223.276 0.592 20 30 BCEDLO Cc1[nH+]c[nH]c1CNC(=O)c1cc(C#N)c[nH]1 ZINC000336607249 180119960 /nfs/dbraw/zinc/11/99/60/180119960.db2.gz JIRPXUVMFXMOLU-UHFFFAOYSA-N 1 2 229.243 0.848 20 30 BCEDLO N#Cc1cc(NCCn2cc[nH+]c2)ncn1 ZINC000309295054 350269590 /nfs/dbraw/zinc/26/95/90/350269590.db2.gz KOLJYCHZRFUWPV-UHFFFAOYSA-N 1 2 214.232 0.657 20 30 BCEDLO CC1(C)C[S@](=O)CC[N@@H+]1CCOCCC#N ZINC000339108613 350733896 /nfs/dbraw/zinc/73/38/96/350733896.db2.gz QSHRCKQNMBFYQJ-MRXNPFEDSA-N 1 2 244.360 0.760 20 30 BCEDLO CC1(C)C[S@](=O)CC[N@H+]1CCOCCC#N ZINC000339108613 350733897 /nfs/dbraw/zinc/73/38/97/350733897.db2.gz QSHRCKQNMBFYQJ-MRXNPFEDSA-N 1 2 244.360 0.760 20 30 BCEDLO CC(C)[N@H+](CC(N)=O)Cc1ccc(C#N)o1 ZINC000161666817 187472399 /nfs/dbraw/zinc/47/23/99/187472399.db2.gz SEUJDKONJJFHMZ-UHFFFAOYSA-N 1 2 221.260 0.847 20 30 BCEDLO CC(C)[N@@H+](CC(N)=O)Cc1ccc(C#N)o1 ZINC000161666817 187472401 /nfs/dbraw/zinc/47/24/01/187472401.db2.gz SEUJDKONJJFHMZ-UHFFFAOYSA-N 1 2 221.260 0.847 20 30 BCEDLO C[C@@H]1C[N@H+](CC(=O)NCC#N)CC2(CCC2)O1 ZINC000577607292 366015678 /nfs/dbraw/zinc/01/56/78/366015678.db2.gz HSWFUPHHMUBYLP-SNVBAGLBSA-N 1 2 237.303 0.270 20 30 BCEDLO C[C@@H]1C[N@@H+](CC(=O)NCC#N)CC2(CCC2)O1 ZINC000577607292 366015681 /nfs/dbraw/zinc/01/56/81/366015681.db2.gz HSWFUPHHMUBYLP-SNVBAGLBSA-N 1 2 237.303 0.270 20 30 BCEDLO C[C@H](C#N)C[NH2+][C@@H]1CCCS(=O)(=O)C1 ZINC000068940385 351296833 /nfs/dbraw/zinc/29/68/33/351296833.db2.gz KAHQTGXIDHOQHW-RKDXNWHRSA-N 1 2 216.306 0.313 20 30 BCEDLO N#CCC(=O)N1CC[NH+](CCc2cn[nH]c2)CC1 ZINC000577623528 366022455 /nfs/dbraw/zinc/02/24/55/366022455.db2.gz RWCVGGUJZKNOQI-UHFFFAOYSA-N 1 2 247.302 0.010 20 30 BCEDLO C=C[C@@](C)(O)CC(=O)NCc1[nH+]ccn1CC ZINC000577649228 366031018 /nfs/dbraw/zinc/03/10/18/366031018.db2.gz XDBQHIKUJDNGGM-GFCCVEGCSA-N 1 2 237.303 0.846 20 30 BCEDLO Cc1cc(CO[NH+]=C(N)[C@H]2CCCO2)on1 ZINC000284416435 351997471 /nfs/dbraw/zinc/99/74/71/351997471.db2.gz NXIIGDULTCFPCY-SECBINFHSA-N 1 2 225.248 0.951 20 30 BCEDLO CC#CC[N@H+](C)C[C@H](C)CS(C)(=O)=O ZINC000339761184 191147435 /nfs/dbraw/zinc/14/74/35/191147435.db2.gz NYNHJEQTIGSSSZ-JTQLQIEISA-N 1 2 217.334 0.622 20 30 BCEDLO CC#CC[N@@H+](C)C[C@H](C)CS(C)(=O)=O ZINC000339761184 191147438 /nfs/dbraw/zinc/14/74/38/191147438.db2.gz NYNHJEQTIGSSSZ-JTQLQIEISA-N 1 2 217.334 0.622 20 30 BCEDLO COCCN1CC[N@@H+]([C@H](C)CCC#N)CC1=O ZINC000411424340 191185749 /nfs/dbraw/zinc/18/57/49/191185749.db2.gz FAPNAUHWEGXZPZ-LLVKDONJSA-N 1 2 239.319 0.469 20 30 BCEDLO COCCN1CC[N@H+]([C@H](C)CCC#N)CC1=O ZINC000411424340 191185752 /nfs/dbraw/zinc/18/57/52/191185752.db2.gz FAPNAUHWEGXZPZ-LLVKDONJSA-N 1 2 239.319 0.469 20 30 BCEDLO COCCN1CC[N@@H+]([C@@H](C)CCC#N)CC1=O ZINC000411424343 191186574 /nfs/dbraw/zinc/18/65/74/191186574.db2.gz FAPNAUHWEGXZPZ-NSHDSACASA-N 1 2 239.319 0.469 20 30 BCEDLO COCCN1CC[N@H+]([C@@H](C)CCC#N)CC1=O ZINC000411424343 191186575 /nfs/dbraw/zinc/18/65/75/191186575.db2.gz FAPNAUHWEGXZPZ-NSHDSACASA-N 1 2 239.319 0.469 20 30 BCEDLO CC[C@H](C#N)C(=O)N[C@H](C)Cn1cc[nH+]c1 ZINC000044825441 352442590 /nfs/dbraw/zinc/44/25/90/352442590.db2.gz AKGZQXWBIJGJOW-NXEZZACHSA-N 1 2 220.276 0.938 20 30 BCEDLO C=C[C@](C)(O)C(=O)NCCc1c[nH+]cn1C ZINC000613413005 363188699 /nfs/dbraw/zinc/18/86/99/363188699.db2.gz IYNVPDPYTUDRHS-NSHDSACASA-N 1 2 223.276 0.016 20 30 BCEDLO N#CCN(CC#N)C(=O)c1ccc2[nH+]ccn2c1 ZINC000340668267 352587020 /nfs/dbraw/zinc/58/70/20/352587020.db2.gz BDHUJYRSZLSTOO-UHFFFAOYSA-N 1 2 239.238 0.824 20 30 BCEDLO C=C1CC[NH+]([C@H](C)c2nnnn2C)CC1 ZINC000276340130 187749895 /nfs/dbraw/zinc/74/98/95/187749895.db2.gz IGMSTVBMUYFSTJ-SECBINFHSA-N 1 2 207.281 0.923 20 30 BCEDLO N#CCNC(=O)C[N@@H+]1CCO[C@H](C2CCC2)C1 ZINC000411875761 191226670 /nfs/dbraw/zinc/22/66/70/191226670.db2.gz PHVQHFJIBTULNY-NSHDSACASA-N 1 2 237.303 0.127 20 30 BCEDLO N#CCNC(=O)C[N@H+]1CCO[C@H](C2CCC2)C1 ZINC000411875761 191226673 /nfs/dbraw/zinc/22/66/73/191226673.db2.gz PHVQHFJIBTULNY-NSHDSACASA-N 1 2 237.303 0.127 20 30 BCEDLO CC[N@@H+](CC(=O)N1CCOCC1)C[C@@H](C)C#N ZINC000042324043 352626587 /nfs/dbraw/zinc/62/65/87/352626587.db2.gz WMMQUMMGDFSZOY-NSHDSACASA-N 1 2 239.319 0.327 20 30 BCEDLO CC[N@H+](CC(=O)N1CCOCC1)C[C@@H](C)C#N ZINC000042324043 352626589 /nfs/dbraw/zinc/62/65/89/352626589.db2.gz WMMQUMMGDFSZOY-NSHDSACASA-N 1 2 239.319 0.327 20 30 BCEDLO Cn1c[nH+]cc1CNC(=O)c1cnccc1C#N ZINC000355251022 180786007 /nfs/dbraw/zinc/78/60/07/180786007.db2.gz JTFSINBMWIFEGA-UHFFFAOYSA-N 1 2 241.254 0.617 20 30 BCEDLO C[C@H](CC#N)NC(=O)[C@H]1CCc2c[nH+]cn2C1 ZINC000334187558 352777229 /nfs/dbraw/zinc/77/72/29/352777229.db2.gz GZTNIBDUAWEDFQ-ZJUUUORDSA-N 1 2 232.287 0.864 20 30 BCEDLO CC#CCC[N@H+]1CCC[C@H](O)[C@@H]1C(=O)OC ZINC000189585983 188080701 /nfs/dbraw/zinc/08/07/01/188080701.db2.gz SJSWDVKQIRXFJA-WDEREUQCSA-N 1 2 225.288 0.398 20 30 BCEDLO CC#CCC[N@@H+]1CCC[C@H](O)[C@@H]1C(=O)OC ZINC000189585983 188080704 /nfs/dbraw/zinc/08/07/04/188080704.db2.gz SJSWDVKQIRXFJA-WDEREUQCSA-N 1 2 225.288 0.398 20 30 BCEDLO C=C(C)CNC(=O)NC[C@@H]1CN(C)CC[N@@H+]1C ZINC000274984124 188093541 /nfs/dbraw/zinc/09/35/41/188093541.db2.gz BVGZIYUERAUVCM-LLVKDONJSA-N 1 2 240.351 0.108 20 30 BCEDLO C=C(C)CNC(=O)NC[C@@H]1CN(C)CC[N@H+]1C ZINC000274984124 188093543 /nfs/dbraw/zinc/09/35/43/188093543.db2.gz BVGZIYUERAUVCM-LLVKDONJSA-N 1 2 240.351 0.108 20 30 BCEDLO C=C(C)CC[NH2+][C@@]1(C(=O)OC)CCOC1 ZINC000274843498 188093892 /nfs/dbraw/zinc/09/38/92/188093892.db2.gz OZQVXDBCYIVOAL-NSHDSACASA-N 1 2 213.277 0.874 20 30 BCEDLO C=C[C@@](C)(O)CC(=O)NCCCn1cc[nH+]c1 ZINC000278795992 188094645 /nfs/dbraw/zinc/09/46/45/188094645.db2.gz YVSFWEBBCZVCKK-GFCCVEGCSA-N 1 2 237.303 0.717 20 30 BCEDLO C[C@H](C#N)CNC(=O)CCCn1cc[nH+]c1 ZINC000609523259 353163414 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C=C[C@H](O)C(=O)N1CC[C@@H](Oc2cc[nH+]cc2)C1 ZINC000614182297 363747828 /nfs/dbraw/zinc/74/78/28/363747828.db2.gz ILLDLPZQRXAYBC-NEPJUHHUSA-N 1 2 248.282 0.608 20 30 BCEDLO CCNC(=O)NC(=O)C[N@H+](C)CC(C)(C)C#N ZINC000433314763 201179299 /nfs/dbraw/zinc/17/92/99/201179299.db2.gz WEKPYQJQZIVVRB-UHFFFAOYSA-N 1 2 240.307 0.314 20 30 BCEDLO CCNC(=O)NC(=O)C[N@@H+](C)CC(C)(C)C#N ZINC000433314763 201179301 /nfs/dbraw/zinc/17/93/01/201179301.db2.gz WEKPYQJQZIVVRB-UHFFFAOYSA-N 1 2 240.307 0.314 20 30 BCEDLO CCN1CCN(C(=O)CC#N)C[C@H]1c1[nH]cc[nH+]1 ZINC000433473501 201186838 /nfs/dbraw/zinc/18/68/38/201186838.db2.gz XRZUMEXAQGZZHM-JTQLQIEISA-N 1 2 247.302 0.529 20 30 BCEDLO C[C@H]1C[N@H+](CCCC#N)CC[S@](=O)C1 ZINC000433266690 201172797 /nfs/dbraw/zinc/17/27/97/201172797.db2.gz WHMHLARIHWWNSL-HZMBPMFUSA-N 1 2 214.334 0.991 20 30 BCEDLO C[C@H]1C[N@@H+](CCCC#N)CC[S@](=O)C1 ZINC000433266690 201172801 /nfs/dbraw/zinc/17/28/01/201172801.db2.gz WHMHLARIHWWNSL-HZMBPMFUSA-N 1 2 214.334 0.991 20 30 BCEDLO CCn1cc[nH+]c1CN1CCO[C@@H](C#N)C1 ZINC000155578150 201341954 /nfs/dbraw/zinc/34/19/54/201341954.db2.gz BOLBRCOMFGJPOQ-JTQLQIEISA-N 1 2 220.276 0.627 20 30 BCEDLO C[C@@H]1C[N@H+](CCN2CC[C@](F)(C#N)C2)CCO1 ZINC000619721918 363938723 /nfs/dbraw/zinc/93/87/23/363938723.db2.gz BCHZYUZGUPWEME-NEPJUHHUSA-N 1 2 241.310 0.645 20 30 BCEDLO C[C@@H]1C[N@@H+](CCN2CC[C@](F)(C#N)C2)CCO1 ZINC000619721918 363938728 /nfs/dbraw/zinc/93/87/28/363938728.db2.gz BCHZYUZGUPWEME-NEPJUHHUSA-N 1 2 241.310 0.645 20 30 BCEDLO CC#CC[NH2+]Cc1cn([C@@H]2C[C@@]2(C)COC)nn1 ZINC000630605711 364336545 /nfs/dbraw/zinc/33/65/45/364336545.db2.gz BEVITUUNMITCEN-OLZOCXBDSA-N 1 2 248.330 0.989 20 30 BCEDLO CC#CC[NH2+]Cc1cn([C@H]2C[C@@]2(C)COC)nn1 ZINC000630605713 364336631 /nfs/dbraw/zinc/33/66/31/364336631.db2.gz BEVITUUNMITCEN-STQMWFEESA-N 1 2 248.330 0.989 20 30 BCEDLO C=C[C@](C)(O)C(=O)N1CCn2c[nH+]cc2C1 ZINC000615039322 364404372 /nfs/dbraw/zinc/40/43/72/364404372.db2.gz JTEPUJNOHVYEAN-NSHDSACASA-N 1 2 221.260 0.162 20 30 BCEDLO C=C(C)C[N@@H+]1CCN(S(C)(=O)=O)[C@@H](C)C1 ZINC000181579264 366829357 /nfs/dbraw/zinc/82/93/57/366829357.db2.gz SAOBLSLWIGRASR-JTQLQIEISA-N 1 2 232.349 0.528 20 30 BCEDLO C=C(C)C[N@H+]1CCN(S(C)(=O)=O)[C@@H](C)C1 ZINC000181579264 366829359 /nfs/dbraw/zinc/82/93/59/366829359.db2.gz SAOBLSLWIGRASR-JTQLQIEISA-N 1 2 232.349 0.528 20 30 BCEDLO CC[N@H+](C[C@H](C)C#N)[C@H]1CCN(C)C1=O ZINC000247392986 364622282 /nfs/dbraw/zinc/62/22/82/364622282.db2.gz ZVCRIEYPIPXBNQ-ZJUUUORDSA-N 1 2 209.293 0.699 20 30 BCEDLO CC[N@@H+](C[C@H](C)C#N)[C@H]1CCN(C)C1=O ZINC000247392986 364622286 /nfs/dbraw/zinc/62/22/86/364622286.db2.gz ZVCRIEYPIPXBNQ-ZJUUUORDSA-N 1 2 209.293 0.699 20 30 BCEDLO CC1(C)C[NH+](CC(=O)N2CCOC[C@@H]2C#N)C1 ZINC000553493190 325694288 /nfs/dbraw/zinc/69/42/88/325694288.db2.gz VONILYJCOUQHJJ-JTQLQIEISA-N 1 2 237.303 0.079 20 30 BCEDLO COCCCC(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000574577186 365094961 /nfs/dbraw/zinc/09/49/61/365094961.db2.gz ZJSILMXEEYIXCG-NSHDSACASA-N 1 2 227.308 0.373 20 30 BCEDLO N#CCC[NH2+][C@H]1C[C@@H]2CCCCN2C1=O ZINC000574804230 365147070 /nfs/dbraw/zinc/14/70/70/365147070.db2.gz UTUKGCFGSHWAKJ-UWVGGRQHSA-N 1 2 207.277 0.643 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCC(F)(F)[C@@H](CO)C1 ZINC000361428544 366946429 /nfs/dbraw/zinc/94/64/29/366946429.db2.gz ZSDQPUGUTYHOAI-SECBINFHSA-N 1 2 248.273 0.238 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCC(F)(F)[C@@H](CO)C1 ZINC000361428544 366946435 /nfs/dbraw/zinc/94/64/35/366946435.db2.gz ZSDQPUGUTYHOAI-SECBINFHSA-N 1 2 248.273 0.238 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCC(F)(F)[C@H](CO)C1 ZINC000361428548 366946902 /nfs/dbraw/zinc/94/69/02/366946902.db2.gz ZSDQPUGUTYHOAI-VIFPVBQESA-N 1 2 248.273 0.238 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCC(F)(F)[C@H](CO)C1 ZINC000361428548 366946904 /nfs/dbraw/zinc/94/69/04/366946904.db2.gz ZSDQPUGUTYHOAI-VIFPVBQESA-N 1 2 248.273 0.238 20 30 BCEDLO Cn1cc(C[NH2+]C[C@H](C#N)CCC#N)cn1 ZINC000381585122 367433324 /nfs/dbraw/zinc/43/33/24/367433324.db2.gz HDXGRSRVSAKCJQ-JTQLQIEISA-N 1 2 217.276 0.953 20 30 BCEDLO N#CCC[C@H](C#N)C[NH2+]Cc1cc[nH]n1 ZINC000581721167 367784273 /nfs/dbraw/zinc/78/42/73/367784273.db2.gz IULYLVJOHFWKCM-SECBINFHSA-N 1 2 203.249 0.943 20 30 BCEDLO CC(C)OCCC(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000566306736 326031803 /nfs/dbraw/zinc/03/18/03/326031803.db2.gz XDWSFPXFWZIMJN-LBPRGKRZSA-N 1 2 241.335 0.762 20 30 BCEDLO Cn1cc[nH+]c1CN1CC[C@@](F)(C#N)C1 ZINC000615645885 368188557 /nfs/dbraw/zinc/18/85/57/368188557.db2.gz QJIHQKFDFGTPLP-SNVBAGLBSA-N 1 2 208.240 0.858 20 30 BCEDLO N#CCN(C(=O)[C@H]1CCc2[nH+]ccn2C1)C1CC1 ZINC000615728136 368227572 /nfs/dbraw/zinc/22/75/72/368227572.db2.gz CGALNBBTUCWYDK-JTQLQIEISA-N 1 2 244.298 0.960 20 30 BCEDLO C=C(C)C[C@H]1NC(=O)N(CCn2cc[nH+]c2)C1=O ZINC000630965522 368235692 /nfs/dbraw/zinc/23/56/92/368235692.db2.gz SNMDCVJUICQDNO-SNVBAGLBSA-N 1 2 248.286 0.770 20 30 BCEDLO N#C[C@]1(F)CCN(C(=O)Cn2cc[nH+]c2)C1 ZINC000615824817 368460135 /nfs/dbraw/zinc/46/01/35/368460135.db2.gz LHFFVXCETOVHHR-SNVBAGLBSA-N 1 2 222.223 0.347 20 30 BCEDLO C=C[C@H](O)C(=O)N[C@H]1C[C@H](C)n2cc[nH+]c21 ZINC000615963014 368798201 /nfs/dbraw/zinc/79/82/01/368798201.db2.gz LRCAITKIQBSNHC-CIUDSAMLSA-N 1 2 221.260 0.552 20 30 BCEDLO Cn1cc(C[NH2+]Cc2ccc(C#N)cc2)nn1 ZINC000054860508 369106202 /nfs/dbraw/zinc/10/62/02/369106202.db2.gz PWZQONWVIJQYOT-UHFFFAOYSA-N 1 2 227.271 0.977 20 30 BCEDLO C[N@H+](CCO)Cc1c(C#N)cccc1[N+](=O)[O-] ZINC000459320304 203254593 /nfs/dbraw/zinc/25/45/93/203254593.db2.gz YCXFFTUQXFRREV-UHFFFAOYSA-N 1 2 235.243 0.891 20 30 BCEDLO C[N@@H+](CCO)Cc1c(C#N)cccc1[N+](=O)[O-] ZINC000459320304 203254597 /nfs/dbraw/zinc/25/45/97/203254597.db2.gz YCXFFTUQXFRREV-UHFFFAOYSA-N 1 2 235.243 0.891 20 30 BCEDLO CCNC(=O)C1C[NH+](Cc2ccc(C#N)o2)C1 ZINC000459603484 203315350 /nfs/dbraw/zinc/31/53/50/203315350.db2.gz ILSNORZSDZOKQB-UHFFFAOYSA-N 1 2 233.271 0.719 20 30 BCEDLO Cn1c[nH+]c(CCNc2cncc(C#N)n2)c1 ZINC000401435837 369364107 /nfs/dbraw/zinc/36/41/07/369364107.db2.gz WLKSKTJBHOWISZ-UHFFFAOYSA-N 1 2 228.259 0.736 20 30 BCEDLO C=C[C@H]([NH2+]C1CCN(CC#N)CC1)C(=O)OC ZINC000619701238 369534812 /nfs/dbraw/zinc/53/48/12/369534812.db2.gz BMUSSVODYLSSBW-NSHDSACASA-N 1 2 237.303 0.292 20 30 BCEDLO C=C[C@@H]([NH2+]CCCO[C@H]1CCOC1)C(=O)OC ZINC000619703297 369535937 /nfs/dbraw/zinc/53/59/37/369535937.db2.gz ZPWAARXHOLLKDY-WDEREUQCSA-N 1 2 243.303 0.499 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1CCC[C@@H](OCCO)C1 ZINC000619718093 369547178 /nfs/dbraw/zinc/54/71/78/369547178.db2.gz WZTKISFALLTOTE-MNOVXSKESA-N 1 2 243.303 0.187 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1CCC[C@@H](OCCO)C1 ZINC000619718093 369547183 /nfs/dbraw/zinc/54/71/83/369547183.db2.gz WZTKISFALLTOTE-MNOVXSKESA-N 1 2 243.303 0.187 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CC[C@@](C)(C(=O)OC)C1 ZINC000619719117 369548740 /nfs/dbraw/zinc/54/87/40/369548740.db2.gz WYSDHPLQWGLSQP-BXKDBHETSA-N 1 2 241.287 0.599 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CC[C@@](C)(C(=O)OC)C1 ZINC000619719117 369548746 /nfs/dbraw/zinc/54/87/46/369548746.db2.gz WYSDHPLQWGLSQP-BXKDBHETSA-N 1 2 241.287 0.599 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+](C)CCCn1cc[nH+]c1 ZINC000619719775 369550145 /nfs/dbraw/zinc/55/01/45/369550145.db2.gz CBFOUECENQPANM-NSHDSACASA-N 1 2 237.303 0.933 20 30 BCEDLO C=C[C@@H](C(=O)OC)N(C)CCCn1cc[nH+]c1 ZINC000619719775 369550153 /nfs/dbraw/zinc/55/01/53/369550153.db2.gz CBFOUECENQPANM-NSHDSACASA-N 1 2 237.303 0.933 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1CC[C@@H](OCCOC)C1 ZINC000619722126 369552225 /nfs/dbraw/zinc/55/22/25/369552225.db2.gz JXVJGLQCERXWSJ-MNOVXSKESA-N 1 2 243.303 0.451 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1CC[C@@H](OCCOC)C1 ZINC000619722126 369552226 /nfs/dbraw/zinc/55/22/26/369552226.db2.gz JXVJGLQCERXWSJ-MNOVXSKESA-N 1 2 243.303 0.451 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CC[C@H](OCCOC)C1 ZINC000619722128 369552965 /nfs/dbraw/zinc/55/29/65/369552965.db2.gz JXVJGLQCERXWSJ-WDEREUQCSA-N 1 2 243.303 0.451 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CC[C@H](OCCOC)C1 ZINC000619722128 369552971 /nfs/dbraw/zinc/55/29/71/369552971.db2.gz JXVJGLQCERXWSJ-WDEREUQCSA-N 1 2 243.303 0.451 20 30 BCEDLO CC(C)(CNc1ccnc(C#N)n1)n1cc[nH+]c1 ZINC000601197747 369604961 /nfs/dbraw/zinc/60/49/61/369604961.db2.gz DOSGRIMZQWBYHG-UHFFFAOYSA-N 1 2 242.286 0.814 20 30 BCEDLO CC1CC[NH+](CC(=O)Nc2n[nH]cc2C#N)CC1 ZINC000601640082 369647358 /nfs/dbraw/zinc/64/73/58/369647358.db2.gz UNNNDEKGGLCRLC-UHFFFAOYSA-N 1 2 247.302 0.952 20 30 BCEDLO C=C[C@H](CO)NC(=O)CCCn1cc[nH+]c1 ZINC000620590357 369940977 /nfs/dbraw/zinc/94/09/77/369940977.db2.gz NQDZVZRCNPGNLY-SNVBAGLBSA-N 1 2 223.276 0.326 20 30 BCEDLO CN(C)C(=O)C[N@H+](C)[C@H]1CCC[C@H]1C#N ZINC000252433298 370032986 /nfs/dbraw/zinc/03/29/86/370032986.db2.gz BWEUTVNDYFTQKC-UWVGGRQHSA-N 1 2 209.293 0.699 20 30 BCEDLO CN(C)C(=O)C[N@@H+](C)[C@H]1CCC[C@H]1C#N ZINC000252433298 370032991 /nfs/dbraw/zinc/03/29/91/370032991.db2.gz BWEUTVNDYFTQKC-UWVGGRQHSA-N 1 2 209.293 0.699 20 30 BCEDLO COCC[N@H+](CC(N)=O)Cc1ccc(C#N)cc1 ZINC000063754570 370197510 /nfs/dbraw/zinc/19/75/10/370197510.db2.gz AKIXOHBXMYSMBF-UHFFFAOYSA-N 1 2 247.298 0.492 20 30 BCEDLO COCC[N@@H+](CC(N)=O)Cc1ccc(C#N)cc1 ZINC000063754570 370197514 /nfs/dbraw/zinc/19/75/14/370197514.db2.gz AKIXOHBXMYSMBF-UHFFFAOYSA-N 1 2 247.298 0.492 20 30 BCEDLO CNC(=O)C1C[NH+](Cc2ccc(C#N)s2)C1 ZINC000335161355 371529667 /nfs/dbraw/zinc/52/96/67/371529667.db2.gz FVWCRFOGRAZDBV-UHFFFAOYSA-N 1 2 235.312 0.798 20 30 BCEDLO CC#CC[N@@H+]1CC(=O)N[C@H]2CCCC[C@H]21 ZINC000246591046 374278373 /nfs/dbraw/zinc/27/83/73/374278373.db2.gz MAGSMAIVOQGZKZ-WDEREUQCSA-N 1 2 206.289 0.753 20 30 BCEDLO CC#CC[N@H+]1CC(=O)N[C@H]2CCCC[C@H]21 ZINC000246591046 374278377 /nfs/dbraw/zinc/27/83/77/374278377.db2.gz MAGSMAIVOQGZKZ-WDEREUQCSA-N 1 2 206.289 0.753 20 30 BCEDLO Cc1cc(NC[C@@H](O)[C@@H]2CCOC2)c(C#N)c[nH+]1 ZINC000425226760 206020917 /nfs/dbraw/zinc/02/09/17/206020917.db2.gz IGQAURQMQRDLGW-ZWNOBZJWSA-N 1 2 247.298 0.493 20 30 BCEDLO CC(C)OCC[C@@H](O)C[NH+]1CC(O)(CC#N)C1 ZINC000424130910 206033055 /nfs/dbraw/zinc/03/30/55/206033055.db2.gz FRYQTGAIISNALY-LLVKDONJSA-N 1 2 242.319 0.123 20 30 BCEDLO CCOCC[N@@H+](CCC#N)CCOC ZINC000070917095 170397144 /nfs/dbraw/zinc/39/71/44/170397144.db2.gz KLMSJCYXADVWCP-UHFFFAOYSA-N 1 2 200.282 0.885 20 30 BCEDLO CCOCC[N@H+](CCC#N)CCOC ZINC000070917095 170397145 /nfs/dbraw/zinc/39/71/45/170397145.db2.gz KLMSJCYXADVWCP-UHFFFAOYSA-N 1 2 200.282 0.885 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)N(C)Cc1ccco1 ZINC000298620286 383968167 /nfs/dbraw/zinc/96/81/67/383968167.db2.gz URPSPYXJVMRLRV-UHFFFAOYSA-N 1 2 220.272 0.803 20 30 BCEDLO C#CC[N@H+](C)CC(=O)N(C)Cc1ccco1 ZINC000298620286 383968178 /nfs/dbraw/zinc/96/81/78/383968178.db2.gz URPSPYXJVMRLRV-UHFFFAOYSA-N 1 2 220.272 0.803 20 30 BCEDLO C[C@H](CC(=O)N1CCOC[C@@H]1C#N)n1cc[nH+]c1 ZINC000566304638 384035720 /nfs/dbraw/zinc/03/57/20/384035720.db2.gz PVMUYSUYWLJMNF-MNOVXSKESA-N 1 2 248.286 0.585 20 30 BCEDLO N#Cc1ccnc(C(=O)Nc2cc[nH+]cc2O)c1 ZINC000339936589 384059697 /nfs/dbraw/zinc/05/96/97/384059697.db2.gz FRDWYZOFXPXGKR-UHFFFAOYSA-N 1 2 240.222 0.728 20 30 BCEDLO C=C(C)C[NH+]1CCN(C(=O)[C@@H](C)O)CC1 ZINC000152968781 384080070 /nfs/dbraw/zinc/08/00/70/384080070.db2.gz QTZAAEFTNFXBRF-SNVBAGLBSA-N 1 2 212.293 0.088 20 30 BCEDLO CC[C@]1(C)COCC[N@@H+]1CC(=O)NCC#N ZINC000408016123 384109011 /nfs/dbraw/zinc/10/90/11/384109011.db2.gz FYNSJBMSYRDSBF-LLVKDONJSA-N 1 2 225.292 0.127 20 30 BCEDLO CC[C@]1(C)COCC[N@H+]1CC(=O)NCC#N ZINC000408016123 384109015 /nfs/dbraw/zinc/10/90/15/384109015.db2.gz FYNSJBMSYRDSBF-LLVKDONJSA-N 1 2 225.292 0.127 20 30 BCEDLO N#CCC1(O)C[NH+](CC[C@@H]2CCOC2)C1 ZINC000530494550 384153301 /nfs/dbraw/zinc/15/33/01/384153301.db2.gz ZINUHQVQJIXNSV-SNVBAGLBSA-N 1 2 210.277 0.373 20 30 BCEDLO C#CCN(CC#C)[C@H](C)C[NH+]1CCOCC1 ZINC000299301186 384175922 /nfs/dbraw/zinc/17/59/22/384175922.db2.gz OJEKWLBZKQDROO-CYBMUJFWSA-N 1 2 220.316 0.276 20 30 BCEDLO C=CCCC(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000566044680 384277022 /nfs/dbraw/zinc/27/70/22/384277022.db2.gz HZLZCAPIOBEMRG-LLVKDONJSA-N 1 2 209.293 0.913 20 30 BCEDLO N#Cc1cccc(C[N@@H+]2CCO[C@H](CO)C2)c1 ZINC000094268108 384295409 /nfs/dbraw/zinc/29/54/09/384295409.db2.gz BUQUFUNSJCEMPS-ZDUSSCGKSA-N 1 2 232.283 0.751 20 30 BCEDLO N#Cc1cccc(C[N@H+]2CCO[C@H](CO)C2)c1 ZINC000094268108 384295414 /nfs/dbraw/zinc/29/54/14/384295414.db2.gz BUQUFUNSJCEMPS-ZDUSSCGKSA-N 1 2 232.283 0.751 20 30 BCEDLO C#CC[NH+](CC#C)CC(=O)N[C@](C)(C#N)C(C)C ZINC000076186053 384361981 /nfs/dbraw/zinc/36/19/81/384361981.db2.gz KMTOOAOOEQHQJK-CQSZACIVSA-N 1 2 245.326 0.609 20 30 BCEDLO CC(C)(C#N)CNC(=O)CCn1cc[nH+]c1 ZINC000330364490 384370526 /nfs/dbraw/zinc/37/05/26/384370526.db2.gz PLPCCOYDTXJNLQ-UHFFFAOYSA-N 1 2 220.276 0.939 20 30 BCEDLO C#CC(C)(C)NC(=O)[C@H]1CCn2c[nH+]cc2C1 ZINC000490866481 384445497 /nfs/dbraw/zinc/44/54/97/384445497.db2.gz PMJPJLCVYLYBPG-JTQLQIEISA-N 1 2 231.299 0.974 20 30 BCEDLO CC[N@H+](C[C@H](C)C#N)[C@H](C)C(=O)NC(N)=O ZINC000249969432 384529542 /nfs/dbraw/zinc/52/95/42/384529542.db2.gz OKPCIXSBVHUAQS-HTQZYQBOSA-N 1 2 226.280 0.051 20 30 BCEDLO CC[N@@H+](C[C@H](C)C#N)[C@H](C)C(=O)NC(N)=O ZINC000249969432 384529547 /nfs/dbraw/zinc/52/95/47/384529547.db2.gz OKPCIXSBVHUAQS-HTQZYQBOSA-N 1 2 226.280 0.051 20 30 BCEDLO C#CCN(CC#N)CC[N@H+]1CCOC[C@@H]1C ZINC000491752020 384546890 /nfs/dbraw/zinc/54/68/90/384546890.db2.gz LOFVEDGIOATFDZ-LBPRGKRZSA-N 1 2 221.304 0.166 20 30 BCEDLO C#CCN(CC#N)CC[N@@H+]1CCOC[C@@H]1C ZINC000491752020 384546896 /nfs/dbraw/zinc/54/68/96/384546896.db2.gz LOFVEDGIOATFDZ-LBPRGKRZSA-N 1 2 221.304 0.166 20 30 BCEDLO C[C@@H]([NH2+]C1CC1)C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000564798468 384571722 /nfs/dbraw/zinc/57/17/22/384571722.db2.gz XTRBZYLKOVAYEB-ZCFIWIBFSA-N 1 2 244.258 0.232 20 30 BCEDLO N#CCNC(=O)C[N@@H+]1CCc2ccccc2C1 ZINC000102822980 384586015 /nfs/dbraw/zinc/58/60/15/384586015.db2.gz IIGLKSILYCETIF-UHFFFAOYSA-N 1 2 229.283 0.684 20 30 BCEDLO N#CCNC(=O)C[N@H+]1CCc2ccccc2C1 ZINC000102822980 384586026 /nfs/dbraw/zinc/58/60/26/384586026.db2.gz IIGLKSILYCETIF-UHFFFAOYSA-N 1 2 229.283 0.684 20 30 BCEDLO Cc1nnc(NC(=O)[C@H]2C[N@H+](C)CCO2)[nH]1 ZINC000081348124 384613417 /nfs/dbraw/zinc/61/34/17/384613417.db2.gz YHJKCMQWAWEZBD-SSDOTTSWSA-N 1 2 225.252 0.032 20 30 BCEDLO Cc1nnc(NC(=O)[C@H]2C[N@@H+](C)CCO2)[nH]1 ZINC000081348124 384613421 /nfs/dbraw/zinc/61/34/21/384613421.db2.gz YHJKCMQWAWEZBD-SSDOTTSWSA-N 1 2 225.252 0.032 20 30 BCEDLO Cc1nc(NC(=O)[C@H]2C[N@H+](C)CCO2)n[nH]1 ZINC000081348124 384613424 /nfs/dbraw/zinc/61/34/24/384613424.db2.gz YHJKCMQWAWEZBD-SSDOTTSWSA-N 1 2 225.252 0.032 20 30 BCEDLO Cc1nc(NC(=O)[C@H]2C[N@@H+](C)CCO2)n[nH]1 ZINC000081348124 384613428 /nfs/dbraw/zinc/61/34/28/384613428.db2.gz YHJKCMQWAWEZBD-SSDOTTSWSA-N 1 2 225.252 0.032 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+](CC)C[C@@H](C)C#N ZINC000042449532 384634061 /nfs/dbraw/zinc/63/40/61/384634061.db2.gz XMTVFONYMIWSFZ-QWRGUYRKSA-N 1 2 221.304 0.606 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+](CC)C[C@@H](C)C#N ZINC000042449532 384634069 /nfs/dbraw/zinc/63/40/69/384634069.db2.gz XMTVFONYMIWSFZ-QWRGUYRKSA-N 1 2 221.304 0.606 20 30 BCEDLO CC[C@H]1C[N@H+](CC(=O)NCC#N)C[C@H](C)O1 ZINC000111273770 384601626 /nfs/dbraw/zinc/60/16/26/384601626.db2.gz FDIVRTMWBUBMKC-UWVGGRQHSA-N 1 2 225.292 0.125 20 30 BCEDLO CC[C@H]1C[N@@H+](CC(=O)NCC#N)C[C@H](C)O1 ZINC000111273770 384601633 /nfs/dbraw/zinc/60/16/33/384601633.db2.gz FDIVRTMWBUBMKC-UWVGGRQHSA-N 1 2 225.292 0.125 20 30 BCEDLO COCC#CC[N@@H+]1CC[C@@H](CS(C)(=O)=O)C1 ZINC000644766183 384652256 /nfs/dbraw/zinc/65/22/56/384652256.db2.gz OTKGODULDSANPK-LLVKDONJSA-N 1 2 245.344 0.003 20 30 BCEDLO COCC#CC[N@H+]1CC[C@@H](CS(C)(=O)=O)C1 ZINC000644766183 384652258 /nfs/dbraw/zinc/65/22/58/384652258.db2.gz OTKGODULDSANPK-LLVKDONJSA-N 1 2 245.344 0.003 20 30 BCEDLO C#CC[NH+](CC#C)CC(=O)N[C@@H](C)CC ZINC000174524215 384803569 /nfs/dbraw/zinc/80/35/69/384803569.db2.gz UDTPMNCDGUADQV-NSHDSACASA-N 1 2 206.289 0.470 20 30 BCEDLO C[C@H](C#N)C[N@H+](C)CCN1CCOCC1 ZINC000042461052 384813560 /nfs/dbraw/zinc/81/35/60/384813560.db2.gz UAMGUPUOTBCOGU-LLVKDONJSA-N 1 2 211.309 0.410 20 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C=CC[C@@H](CO)NC(=O)C[C@H](C)n1cc[nH+]c1 ZINC000518383126 385022733 /nfs/dbraw/zinc/02/27/33/385022733.db2.gz HGBUZLHVQOVNRT-QWRGUYRKSA-N 1 2 237.303 0.887 20 30 BCEDLO C[C@H]([NH2+]Cc1nnnn1C)c1ccc(C#N)cc1 ZINC000338368819 385238643 /nfs/dbraw/zinc/23/86/43/385238643.db2.gz NEQPYBHCLRSSDL-VIFPVBQESA-N 1 2 242.286 0.933 20 30 BCEDLO C#C[C@H](C)N(C)c1cc(NC[C@@H](C)O)[nH+]cn1 ZINC000491638720 385279671 /nfs/dbraw/zinc/27/96/71/385279671.db2.gz WCWWBWXNMRCARE-VHSXEESVSA-N 1 2 234.303 0.727 20 30 BCEDLO C#C[C@H](C)N(C)c1cc(NC[C@@H](C)O)nc[nH+]1 ZINC000491638720 385279676 /nfs/dbraw/zinc/27/96/76/385279676.db2.gz WCWWBWXNMRCARE-VHSXEESVSA-N 1 2 234.303 0.727 20 30 BCEDLO CC#CC[NH+]1CCN(c2nccc(OC)n2)CC1 ZINC000157827295 385286383 /nfs/dbraw/zinc/28/63/83/385286383.db2.gz ANTMXOFBOUOCPG-UHFFFAOYSA-N 1 2 246.314 0.631 20 30 BCEDLO N#CC1CN(C(=O)Cc2cn3ccccc3[nH+]2)C1 ZINC000590483780 385343988 /nfs/dbraw/zinc/34/39/88/385343988.db2.gz UONGJGGGGOIZKO-UHFFFAOYSA-N 1 2 240.266 0.859 20 30 BCEDLO C=CC[C@H](CO)CNC(=O)C=Cc1c[nH]c[nH+]1 ZINC000492813681 385438646 /nfs/dbraw/zinc/43/86/46/385438646.db2.gz QGNJGYVIPIRCOH-YEZKRMTDSA-N 1 2 235.287 0.724 20 30 BCEDLO C=CCCCO[NH+]=C(N)CN1CCOCC1 ZINC000156985269 385479206 /nfs/dbraw/zinc/47/92/06/385479206.db2.gz CORXSKQTCFQUJH-UHFFFAOYSA-N 1 2 227.308 0.574 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1C[C@H]1CC2(CCC2)C(=O)O1 ZINC000491698668 385561906 /nfs/dbraw/zinc/56/19/06/385561906.db2.gz BPCXZSLVYHOZSG-VXGBXAGGSA-N 1 2 249.310 0.806 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1C[C@H]1CC2(CCC2)C(=O)O1 ZINC000491698668 385561908 /nfs/dbraw/zinc/56/19/08/385561908.db2.gz BPCXZSLVYHOZSG-VXGBXAGGSA-N 1 2 249.310 0.806 20 30 BCEDLO CC(C)(C)OC(=O)C[N@@H+]1CC[C@@](O)(CC#N)C1 ZINC000592146617 385568299 /nfs/dbraw/zinc/56/82/99/385568299.db2.gz DHCSAKHSGDEZNZ-LBPRGKRZSA-N 1 2 240.303 0.679 20 30 BCEDLO CC(C)(C)OC(=O)C[N@H+]1CC[C@@](O)(CC#N)C1 ZINC000592146617 385568301 /nfs/dbraw/zinc/56/83/01/385568301.db2.gz DHCSAKHSGDEZNZ-LBPRGKRZSA-N 1 2 240.303 0.679 20 30 BCEDLO C=CCOC[C@H]([NH2+]C(C)C)C(=O)OC ZINC000336651584 385628866 /nfs/dbraw/zinc/62/88/66/385628866.db2.gz JVYRMUDODJJPEW-VIFPVBQESA-N 1 2 201.266 0.729 20 30 BCEDLO N#CCNC(=O)C[N@@H+]1CCC[C@@H](CC#N)C1 ZINC000397625047 385701295 /nfs/dbraw/zinc/70/12/95/385701295.db2.gz RVYQGYXTLVFJJO-JTQLQIEISA-N 1 2 220.276 0.252 20 30 BCEDLO N#CCNC(=O)C[N@H+]1CCC[C@@H](CC#N)C1 ZINC000397625047 385701302 /nfs/dbraw/zinc/70/13/02/385701302.db2.gz RVYQGYXTLVFJJO-JTQLQIEISA-N 1 2 220.276 0.252 20 30 BCEDLO CC#CC[N@H+](C)Cc1nc2c(cnn2C)c(=O)[nH]1 ZINC000645262166 385667576 /nfs/dbraw/zinc/66/75/76/385667576.db2.gz BOMHXXIGYSRNLU-UHFFFAOYSA-N 1 2 245.286 0.524 20 30 BCEDLO CC#CC[N@@H+](C)Cc1nc2c(cnn2C)c(=O)[nH]1 ZINC000645262166 385667581 /nfs/dbraw/zinc/66/75/81/385667581.db2.gz BOMHXXIGYSRNLU-UHFFFAOYSA-N 1 2 245.286 0.524 20 30 BCEDLO C#C[C@H](CC)NC(=O)C=Cc1c[nH]c[nH+]1 ZINC000491734387 385730479 /nfs/dbraw/zinc/73/04/79/385730479.db2.gz BMQZKBWHSIRVGH-VUHVRTRXSA-N 1 2 203.245 0.951 20 30 BCEDLO COC[C@@H](CO)[NH2+]Cc1nc(C#N)cs1 ZINC000309093129 385862280 /nfs/dbraw/zinc/86/22/80/385862280.db2.gz CVZREWYBSKXCLZ-MRVPVSSYSA-N 1 2 227.289 0.112 20 30 BCEDLO C#CC[NH+]1CCN(c2nc(C)cc(C)n2)CC1 ZINC000298267797 533157119 /nfs/dbraw/zinc/15/71/19/533157119.db2.gz ANLRQAHHOIHIHP-UHFFFAOYSA-N 1 2 230.315 0.849 20 30 BCEDLO C#CC[NH+]1CCN(c2cncc(F)c2)CC1 ZINC000270994576 533157767 /nfs/dbraw/zinc/15/77/67/533157767.db2.gz YHAIBXHXPRUGOJ-UHFFFAOYSA-N 1 2 219.263 0.976 20 30 BCEDLO Cn1cc[nH+]c1CNC(=O)N[C@@H]1CC[C@H](C#N)C1 ZINC000425456201 386096599 /nfs/dbraw/zinc/09/65/99/386096599.db2.gz WACDOZMIQUQKSA-VHSXEESVSA-N 1 2 247.302 0.912 20 30 BCEDLO Cn1cc(C[N@@H+]2CCn3nncc3C2)cc1C#N ZINC000571820761 386220422 /nfs/dbraw/zinc/22/04/22/386220422.db2.gz IMNXRDWDCLAHQM-UHFFFAOYSA-N 1 2 242.286 0.504 20 30 BCEDLO Cn1cc(C[N@H+]2CCn3nncc3C2)cc1C#N ZINC000571820761 386220428 /nfs/dbraw/zinc/22/04/28/386220428.db2.gz IMNXRDWDCLAHQM-UHFFFAOYSA-N 1 2 242.286 0.504 20 30 BCEDLO COC[C@@H](O)CNc1cc(C)[nH+]cc1C#N ZINC000398960550 386249417 /nfs/dbraw/zinc/24/94/17/386249417.db2.gz MGWPPOHGYZBJTC-JTQLQIEISA-N 1 2 221.260 0.103 20 30 BCEDLO Cc1cc(NC[C@H](O)C(F)F)c(C#N)c[nH+]1 ZINC000398973846 386281921 /nfs/dbraw/zinc/28/19/21/386281921.db2.gz XTYBTIKDNHROOP-VIFPVBQESA-N 1 2 227.214 0.722 20 30 BCEDLO CC[C@H](O)CNc1cc(C)[nH+]cc1C#N ZINC000399189011 386442941 /nfs/dbraw/zinc/44/29/41/386442941.db2.gz OZFNHPBACNOIOV-JTQLQIEISA-N 1 2 205.261 0.866 20 30 BCEDLO CC#CC[C@@H](CO)Nc1[nH+]cnc2c1cnn2C ZINC000645404269 386470411 /nfs/dbraw/zinc/47/04/11/386470411.db2.gz ZWBVPROLOVKLQX-VIFPVBQESA-N 1 2 245.286 0.550 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)NCc1cccnc1 ZINC000192228038 386487808 /nfs/dbraw/zinc/48/78/08/386487808.db2.gz BBLCUZZGCMSEGC-UHFFFAOYSA-N 1 2 217.272 0.263 20 30 BCEDLO C#CC[N@H+](C)CC(=O)NCc1cccnc1 ZINC000192228038 386487811 /nfs/dbraw/zinc/48/78/11/386487811.db2.gz BBLCUZZGCMSEGC-UHFFFAOYSA-N 1 2 217.272 0.263 20 30 BCEDLO C=CCC[C@@H](O)CN1CC[N@H+](CCO)[C@@H](C)C1 ZINC000187650679 386566514 /nfs/dbraw/zinc/56/65/14/386566514.db2.gz DYOKWLHEOUBAIP-QWHCGFSZSA-N 1 2 242.363 0.312 20 30 BCEDLO C=CCC[C@@H](O)CN1CC[N@@H+](CCO)[C@@H](C)C1 ZINC000187650679 386566520 /nfs/dbraw/zinc/56/65/20/386566520.db2.gz DYOKWLHEOUBAIP-QWHCGFSZSA-N 1 2 242.363 0.312 20 30 BCEDLO COC[C@](C)(C#N)NC(=O)C=Cc1c[nH]c[nH+]1 ZINC000492872701 533180154 /nfs/dbraw/zinc/18/01/54/533180154.db2.gz ZLVAMXVIIWGHAP-UFFNRZRYSA-N 1 2 234.259 0.468 20 30 BCEDLO CC#CCN(C)C(=O)[C@H]1CCc2c[nH+]cn2C1 ZINC000335490322 386607461 /nfs/dbraw/zinc/60/74/61/386607461.db2.gz CJBBPAOUTAWUQZ-NSHDSACASA-N 1 2 231.299 0.927 20 30 BCEDLO C=CCOCC[NH+]1CCC(S(C)(=O)=O)CC1 ZINC000645091328 386707403 /nfs/dbraw/zinc/70/74/03/386707403.db2.gz NIWNWEVATCPZGF-UHFFFAOYSA-N 1 2 247.360 0.698 20 30 BCEDLO CC[C@@H](C(=O)NCC#N)[N@@H+]1CCO[C@@H](CC)C1 ZINC000330443448 386738159 /nfs/dbraw/zinc/73/81/59/386738159.db2.gz FXMNRRZEYVSVLK-QWRGUYRKSA-N 1 2 239.319 0.516 20 30 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BCEDLO N#C[C@H]1CN(C([O-])=[NH+]CCn2cc[nH+]c2)CCO1 ZINC000330642645 386808498 /nfs/dbraw/zinc/80/84/98/386808498.db2.gz FCXCDPLJTXWAOJ-JTQLQIEISA-N 1 2 249.274 0.021 20 30 BCEDLO CC[C@H](CO)NC(=O)NCc1[nH+]ccn1C ZINC000330645415 386809850 /nfs/dbraw/zinc/80/98/50/386809850.db2.gz FFBMYYPGBAINBK-MRVPVSSYSA-N 1 2 226.280 0.195 20 30 BCEDLO CNC(=O)[C@H]1CCCC[N@@H+]1CC1(C#N)CC1 ZINC000335743170 386860335 /nfs/dbraw/zinc/86/03/35/386860335.db2.gz JFJKGMDLUKTVLP-SNVBAGLBSA-N 1 2 221.304 0.891 20 30 BCEDLO CNC(=O)[C@H]1CCCC[N@H+]1CC1(C#N)CC1 ZINC000335743170 386860339 /nfs/dbraw/zinc/86/03/39/386860339.db2.gz JFJKGMDLUKTVLP-SNVBAGLBSA-N 1 2 221.304 0.891 20 30 BCEDLO C[C@@H](C(=O)NCCCC#N)[NH+]1CCOCC1 ZINC000330794980 386889984 /nfs/dbraw/zinc/88/99/84/386889984.db2.gz ANPLDOFQPGWCDH-JTQLQIEISA-N 1 2 225.292 0.127 20 30 BCEDLO C#CC[C@@H](C)NC(=O)N[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000368205400 533204720 /nfs/dbraw/zinc/20/47/20/533204720.db2.gz OZYHZUKQRRZQGW-ZJUUUORDSA-N 1 2 246.314 0.978 20 30 BCEDLO C#CC[C@@H](C)NC(=O)N[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000368205400 533204721 /nfs/dbraw/zinc/20/47/21/533204721.db2.gz OZYHZUKQRRZQGW-ZJUUUORDSA-N 1 2 246.314 0.978 20 30 BCEDLO CO[C@]1(CNc2cc(C)[nH+]cc2C#N)CCOC1 ZINC000399512717 386929902 /nfs/dbraw/zinc/92/99/02/386929902.db2.gz NXUFIEBHYGYPOI-ZDUSSCGKSA-N 1 2 247.298 0.901 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000029313451 387050400 /nfs/dbraw/zinc/05/04/00/387050400.db2.gz XBFLVGNWVAFCGW-OUAUKWLOSA-N 1 2 224.304 0.234 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000029313451 387050408 /nfs/dbraw/zinc/05/04/08/387050408.db2.gz XBFLVGNWVAFCGW-OUAUKWLOSA-N 1 2 224.304 0.234 20 30 BCEDLO C#CC[C@H](C)NC(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000369747109 533210391 /nfs/dbraw/zinc/21/03/91/533210391.db2.gz YGUVPLGDYFSSLV-WDEREUQCSA-N 1 2 239.319 0.028 20 30 BCEDLO C#CC[C@H](C)NC(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000369747109 533210395 /nfs/dbraw/zinc/21/03/95/533210395.db2.gz YGUVPLGDYFSSLV-WDEREUQCSA-N 1 2 239.319 0.028 20 30 BCEDLO CC(=O)NCCN(C)c1cc(C)[nH+]cc1C#N ZINC000399460251 387123551 /nfs/dbraw/zinc/12/35/51/387123551.db2.gz BNDODQROUUCOQW-UHFFFAOYSA-N 1 2 232.287 0.834 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)CC(C)(C)C#N ZINC000571765673 387166140 /nfs/dbraw/zinc/16/61/40/387166140.db2.gz DEACHISEHUIDIK-GFCCVEGCSA-N 1 2 236.319 0.886 20 30 BCEDLO CC#CCC[N@H+]1CCC[C@@H](O)[C@@H]1C(=O)OC ZINC000189585998 387285319 /nfs/dbraw/zinc/28/53/19/387285319.db2.gz SJSWDVKQIRXFJA-GHMZBOCLSA-N 1 2 225.288 0.398 20 30 BCEDLO CC#CCC[N@@H+]1CCC[C@@H](O)[C@@H]1C(=O)OC ZINC000189585998 387285324 /nfs/dbraw/zinc/28/53/24/387285324.db2.gz SJSWDVKQIRXFJA-GHMZBOCLSA-N 1 2 225.288 0.398 20 30 BCEDLO CN(C)C(=O)C[N@H+](C)Cc1cc(C#N)n(C)c1 ZINC000191182521 387352555 /nfs/dbraw/zinc/35/25/55/387352555.db2.gz HIXZSINVPFAXGM-UHFFFAOYSA-N 1 2 234.303 0.417 20 30 BCEDLO CN(C)C(=O)C[N@@H+](C)Cc1cc(C#N)n(C)c1 ZINC000191182521 387352558 /nfs/dbraw/zinc/35/25/58/387352558.db2.gz HIXZSINVPFAXGM-UHFFFAOYSA-N 1 2 234.303 0.417 20 30 BCEDLO C=C(Cl)C[N@H+]1CC[C@H](NC(N)=O)C1 ZINC000270603754 387434150 /nfs/dbraw/zinc/43/41/50/387434150.db2.gz HEVZDLLBFBTLDK-ZETCQYMHSA-N 1 2 203.673 0.482 20 30 BCEDLO C=C(Cl)C[N@@H+]1CC[C@H](NC(N)=O)C1 ZINC000270603754 387434155 /nfs/dbraw/zinc/43/41/55/387434155.db2.gz HEVZDLLBFBTLDK-ZETCQYMHSA-N 1 2 203.673 0.482 20 30 BCEDLO C=CCS(=O)(=O)CCNc1cc[nH+]c(C)n1 ZINC000272817803 387458725 /nfs/dbraw/zinc/45/87/25/387458725.db2.gz ILELYOQVNCPZBD-UHFFFAOYSA-N 1 2 241.316 0.798 20 30 BCEDLO C#CCC[N@H+]1CCC[C@H](O)[C@@H]1C(=O)OC ZINC000275619837 387511256 /nfs/dbraw/zinc/51/12/56/387511256.db2.gz UDDHTZAZBHODJO-VHSXEESVSA-N 1 2 211.261 0.008 20 30 BCEDLO C#CCC[N@@H+]1CCC[C@H](O)[C@@H]1C(=O)OC ZINC000275619837 387511262 /nfs/dbraw/zinc/51/12/62/387511262.db2.gz UDDHTZAZBHODJO-VHSXEESVSA-N 1 2 211.261 0.008 20 30 BCEDLO C=CCn1cc(C[NH2+]Cc2cnn(CC)c2)nn1 ZINC000424168060 387858114 /nfs/dbraw/zinc/85/81/14/387858114.db2.gz FBOUQKCHPFCCPL-UHFFFAOYSA-N 1 2 246.318 0.970 20 30 BCEDLO Cc1nc2[nH]ccc2c(N2CC(O)(CC#N)C2)[nH+]1 ZINC000444828208 387934850 /nfs/dbraw/zinc/93/48/50/387934850.db2.gz NBGWHPXNHLLSNW-UHFFFAOYSA-N 1 2 243.270 0.731 20 30 BCEDLO C=CCOCC[N@@H+](C)[C@H](C)CS(C)(=O)=O ZINC000338992754 135050139 /nfs/dbraw/zinc/05/01/39/135050139.db2.gz MNCGTLBMHXHRDW-SNVBAGLBSA-N 1 2 235.349 0.554 20 30 BCEDLO C=CCOCC[N@H+](C)[C@H](C)CS(C)(=O)=O ZINC000338992754 135050141 /nfs/dbraw/zinc/05/01/41/135050141.db2.gz MNCGTLBMHXHRDW-SNVBAGLBSA-N 1 2 235.349 0.554 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCc2ncsc2C1 ZINC000445869148 387977486 /nfs/dbraw/zinc/97/74/86/387977486.db2.gz NNAODRVQSNOSSZ-UHFFFAOYSA-N 1 2 237.328 0.803 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCc2ncsc2C1 ZINC000445869148 387977492 /nfs/dbraw/zinc/97/74/92/387977492.db2.gz NNAODRVQSNOSSZ-UHFFFAOYSA-N 1 2 237.328 0.803 20 30 BCEDLO C=C(C)CCNC(=O)NCC[NH+]1CCOCC1 ZINC000454247271 388110295 /nfs/dbraw/zinc/11/02/95/388110295.db2.gz TWWYCQDOIOEXRH-UHFFFAOYSA-N 1 2 241.335 0.584 20 30 BCEDLO C[N@@H+]1CCO[C@@H]2CN(C(=O)C3(C#N)CCC3)C[C@@H]21 ZINC000152261665 388178288 /nfs/dbraw/zinc/17/82/88/388178288.db2.gz QGFJNVJSLZHVKW-WDEREUQCSA-N 1 2 249.314 0.222 20 30 BCEDLO C[N@H+]1CCO[C@@H]2CN(C(=O)C3(C#N)CCC3)C[C@@H]21 ZINC000152261665 388178289 /nfs/dbraw/zinc/17/82/89/388178289.db2.gz QGFJNVJSLZHVKW-WDEREUQCSA-N 1 2 249.314 0.222 20 30 BCEDLO C[C@@H](CO)[N@H+](C)Cc1ccncc1C#N ZINC000592085014 388150587 /nfs/dbraw/zinc/15/05/87/388150587.db2.gz AHTKFACJSFGKGG-VIFPVBQESA-N 1 2 205.261 0.766 20 30 BCEDLO C[C@@H](CO)[N@@H+](C)Cc1ccncc1C#N ZINC000592085014 388150589 /nfs/dbraw/zinc/15/05/89/388150589.db2.gz AHTKFACJSFGKGG-VIFPVBQESA-N 1 2 205.261 0.766 20 30 BCEDLO C#CCN(CC#CC)C(=O)CCc1c[nH+]cn1C ZINC000490712800 388248990 /nfs/dbraw/zinc/24/89/90/388248990.db2.gz GWJVDETXXOJZOF-UHFFFAOYSA-N 1 2 243.310 0.838 20 30 BCEDLO C#C[C@H](CC)NC(=O)CCc1c[nH+]cn1C ZINC000490717961 388249226 /nfs/dbraw/zinc/24/92/26/388249226.db2.gz GJXFWYNGSHSABW-SNVBAGLBSA-N 1 2 219.288 0.881 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)CCc1c[nH+]cn1C ZINC000490740099 388251771 /nfs/dbraw/zinc/25/17/71/388251771.db2.gz MJRSBFFWXHJAIO-JTQLQIEISA-N 1 2 219.288 0.833 20 30 BCEDLO C=CCCCS(=O)(=O)N1CC[NH+](C)CC1 ZINC000489058922 388203439 /nfs/dbraw/zinc/20/34/39/388203439.db2.gz GIRUUCMROCSHDT-UHFFFAOYSA-N 1 2 232.349 0.530 20 30 BCEDLO C#CC[N@@H+](CC#CC)[C@@H]1CCN(CC=C)C1=O ZINC000490670306 388247068 /nfs/dbraw/zinc/24/70/68/388247068.db2.gz LQLUOMHWNHZLOS-CYBMUJFWSA-N 1 2 230.311 0.732 20 30 BCEDLO C#CC[N@H+](CC#CC)[C@@H]1CCN(CC=C)C1=O ZINC000490670306 388247070 /nfs/dbraw/zinc/24/70/70/388247070.db2.gz LQLUOMHWNHZLOS-CYBMUJFWSA-N 1 2 230.311 0.732 20 30 BCEDLO C#CCn1ccc(C[N@@H+](CC#C)CCOC)n1 ZINC000491287273 388282783 /nfs/dbraw/zinc/28/27/83/388282783.db2.gz LNKBPGXOGRYFLT-UHFFFAOYSA-N 1 2 231.299 0.598 20 30 BCEDLO C#CCn1ccc(C[N@H+](CC#C)CCOC)n1 ZINC000491287273 388282785 /nfs/dbraw/zinc/28/27/85/388282785.db2.gz LNKBPGXOGRYFLT-UHFFFAOYSA-N 1 2 231.299 0.598 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1C[C@H](O)COCC(C)C ZINC000491297374 388283408 /nfs/dbraw/zinc/28/34/08/388283408.db2.gz PZDBWJCTLWFUTB-STQMWFEESA-N 1 2 241.331 0.354 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1C[C@H](O)COCC(C)C ZINC000491297374 388283410 /nfs/dbraw/zinc/28/34/10/388283410.db2.gz PZDBWJCTLWFUTB-STQMWFEESA-N 1 2 241.331 0.354 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CCO[C@H]1CCCCO1 ZINC000491338948 388286200 /nfs/dbraw/zinc/28/62/00/388286200.db2.gz MRQZEOXPCIKUOS-STQMWFEESA-N 1 2 239.315 0.864 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CCO[C@H]1CCCCO1 ZINC000491338948 388286202 /nfs/dbraw/zinc/28/62/02/388286202.db2.gz MRQZEOXPCIKUOS-STQMWFEESA-N 1 2 239.315 0.864 20 30 BCEDLO C#C[C@H](C)[N@H+](C)Cc1cc(=O)c(O)co1 ZINC000491475647 388297853 /nfs/dbraw/zinc/29/78/53/388297853.db2.gz YMLILLFNVLCDGR-QMMMGPOBSA-N 1 2 207.229 0.799 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)Cc1cc(=O)c(O)co1 ZINC000491475647 388297854 /nfs/dbraw/zinc/29/78/54/388297854.db2.gz YMLILLFNVLCDGR-QMMMGPOBSA-N 1 2 207.229 0.799 20 30 BCEDLO C#CC[N@@H+]1CCN2C(=O)N(CC(C)C)C[C@@H]2C1 ZINC000491535953 388302178 /nfs/dbraw/zinc/30/21/78/388302178.db2.gz GJTSENDSEONRAI-LBPRGKRZSA-N 1 2 235.331 0.697 20 30 BCEDLO C#CC[N@H+]1CCN2C(=O)N(CC(C)C)C[C@@H]2C1 ZINC000491535953 388302180 /nfs/dbraw/zinc/30/21/80/388302180.db2.gz GJTSENDSEONRAI-LBPRGKRZSA-N 1 2 235.331 0.697 20 30 BCEDLO C#C[C@H]1COCCN1Cc1[nH+]ccn1C ZINC000491554279 388303447 /nfs/dbraw/zinc/30/34/47/388303447.db2.gz HWQALNSFNDIMDO-JTQLQIEISA-N 1 2 205.261 0.254 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)NCCCn1cc[nH+]c1 ZINC000491615367 388304791 /nfs/dbraw/zinc/30/47/91/388304791.db2.gz CLZHGNXLGSUGSK-LLVKDONJSA-N 1 2 234.303 0.936 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CCC1(O)CCC1 ZINC000491635347 388306937 /nfs/dbraw/zinc/30/69/37/388306937.db2.gz WHCRZSLKWHCJMW-NSHDSACASA-N 1 2 209.289 0.626 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CCC1(O)CCC1 ZINC000491635347 388306938 /nfs/dbraw/zinc/30/69/38/388306938.db2.gz WHCRZSLKWHCJMW-NSHDSACASA-N 1 2 209.289 0.626 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@H+](C)Cc1cnccc1C ZINC000491647595 388307849 /nfs/dbraw/zinc/30/78/49/388307849.db2.gz YLEJOTIDVYLSAP-GFCCVEGCSA-N 1 2 245.326 0.960 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@@H+](C)Cc1cnccc1C ZINC000491647595 388307850 /nfs/dbraw/zinc/30/78/50/388307850.db2.gz YLEJOTIDVYLSAP-GFCCVEGCSA-N 1 2 245.326 0.960 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)CN1C[C@H](OC)CC1=O ZINC000491672376 388309773 /nfs/dbraw/zinc/30/97/73/388309773.db2.gz YMFZFWSAJSLOBR-VHSXEESVSA-N 1 2 210.277 0.145 20 30 BCEDLO C#C[C@H](C)[N@H+](C)CN1C[C@H](OC)CC1=O ZINC000491672376 388309774 /nfs/dbraw/zinc/30/97/74/388309774.db2.gz YMFZFWSAJSLOBR-VHSXEESVSA-N 1 2 210.277 0.145 20 30 BCEDLO C#C[C@H]1COCCN1Cc1[nH+]ccn1CC ZINC000491679187 388310403 /nfs/dbraw/zinc/31/04/03/388310403.db2.gz DFWHDXKHYVEVON-NSHDSACASA-N 1 2 219.288 0.737 20 30 BCEDLO C#C[C@@H](CC)NC(=O)N[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000491731807 388315774 /nfs/dbraw/zinc/31/57/74/388315774.db2.gz JDSXCCNFJAXLGD-UWVGGRQHSA-N 1 2 246.314 0.978 20 30 BCEDLO C#C[C@@H](CC)NC(=O)N[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000491731807 388315775 /nfs/dbraw/zinc/31/57/75/388315775.db2.gz JDSXCCNFJAXLGD-UWVGGRQHSA-N 1 2 246.314 0.978 20 30 BCEDLO C#CC[N@@H+](CCOC)Cc1ccnn1C ZINC000491740455 388316919 /nfs/dbraw/zinc/31/69/19/388316919.db2.gz HPNJLQJIYITYJT-UHFFFAOYSA-N 1 2 207.277 0.502 20 30 BCEDLO C#CC[N@H+](CCOC)Cc1ccnn1C ZINC000491740455 388316920 /nfs/dbraw/zinc/31/69/20/388316920.db2.gz HPNJLQJIYITYJT-UHFFFAOYSA-N 1 2 207.277 0.502 20 30 BCEDLO C=CCNC(=O)NCC[N@@H+]1CCO[C@@H](CC)C1 ZINC000491758524 388318497 /nfs/dbraw/zinc/31/84/97/388318497.db2.gz FLXTZMFPPPIRCI-NSHDSACASA-N 1 2 241.335 0.582 20 30 BCEDLO C=CCNC(=O)NCC[N@H+]1CCO[C@@H](CC)C1 ZINC000491758524 388318498 /nfs/dbraw/zinc/31/84/98/388318498.db2.gz FLXTZMFPPPIRCI-NSHDSACASA-N 1 2 241.335 0.582 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CCCC(=O)NCCC ZINC000491782697 388320789 /nfs/dbraw/zinc/32/07/89/388320789.db2.gz IVUUQCUCWHULAV-GFCCVEGCSA-N 1 2 238.331 0.627 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CCCC(=O)NCCC ZINC000491782697 388320790 /nfs/dbraw/zinc/32/07/90/388320790.db2.gz IVUUQCUCWHULAV-GFCCVEGCSA-N 1 2 238.331 0.627 20 30 BCEDLO C#C[C@@H]1COCCN1CCCn1cc[nH+]c1 ZINC000491802503 388321378 /nfs/dbraw/zinc/32/13/78/388321378.db2.gz GPSZSCVVCORCNY-GFCCVEGCSA-N 1 2 219.288 0.607 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1C[C@@H](O)CSC ZINC000491803806 388321398 /nfs/dbraw/zinc/32/13/98/388321398.db2.gz KITBJFKORWRCGV-VHSXEESVSA-N 1 2 215.318 0.044 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1C[C@@H](O)CSC ZINC000491803806 388321399 /nfs/dbraw/zinc/32/13/99/388321399.db2.gz KITBJFKORWRCGV-VHSXEESVSA-N 1 2 215.318 0.044 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+](C)Cc1cnn(CC)c1 ZINC000491819793 388323727 /nfs/dbraw/zinc/32/37/27/388323727.db2.gz OZGTZAKOAOIMNS-NSHDSACASA-N 1 2 248.330 0.473 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+](C)Cc1cnn(CC)c1 ZINC000491819793 388323728 /nfs/dbraw/zinc/32/37/28/388323728.db2.gz OZGTZAKOAOIMNS-NSHDSACASA-N 1 2 248.330 0.473 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@@H+](C)Cc1cnn(CC)c1 ZINC000491819792 388323733 /nfs/dbraw/zinc/32/37/33/388323733.db2.gz OZGTZAKOAOIMNS-LLVKDONJSA-N 1 2 248.330 0.473 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@H+](C)Cc1cnn(CC)c1 ZINC000491819792 388323734 /nfs/dbraw/zinc/32/37/34/388323734.db2.gz OZGTZAKOAOIMNS-LLVKDONJSA-N 1 2 248.330 0.473 20 30 BCEDLO C#CCN(CC#N)C(=O)CCc1c[nH+]c[nH]1 ZINC000491014487 388264587 /nfs/dbraw/zinc/26/45/87/388264587.db2.gz QNJFMLIVWMJNFJ-UHFFFAOYSA-N 1 2 216.244 0.328 20 30 BCEDLO C#CCN(CC#N)C(=O)CCc1c[nH]c[nH+]1 ZINC000491014487 388264590 /nfs/dbraw/zinc/26/45/90/388264590.db2.gz QNJFMLIVWMJNFJ-UHFFFAOYSA-N 1 2 216.244 0.328 20 30 BCEDLO C#CC[NH+]1CCN(C(C)(C)C(=O)OC)CC1 ZINC000491040861 388266342 /nfs/dbraw/zinc/26/63/42/388266342.db2.gz WPAFRFMQWLWELB-UHFFFAOYSA-N 1 2 224.304 0.189 20 30 BCEDLO C#CC(C)(C)[N@@H+](C)Cc1nnc(C)n1C ZINC000491126374 388271987 /nfs/dbraw/zinc/27/19/87/388271987.db2.gz NLWHHBLOEJWMIT-UHFFFAOYSA-N 1 2 206.293 0.967 20 30 BCEDLO C#CC(C)(C)[N@H+](C)Cc1nnc(C)n1C ZINC000491126374 388271991 /nfs/dbraw/zinc/27/19/91/388271991.db2.gz NLWHHBLOEJWMIT-UHFFFAOYSA-N 1 2 206.293 0.967 20 30 BCEDLO C#CC[NH+](CC#C)C[C@@H]1CN(C)C(=O)O1 ZINC000491153974 388273196 /nfs/dbraw/zinc/27/31/96/388273196.db2.gz FSVQUBKAMCZVDB-JTQLQIEISA-N 1 2 206.245 0.005 20 30 BCEDLO C#CC[N@@H+](CCCCF)[C@@H]1CCS(=O)(=O)C1 ZINC000491178818 388275101 /nfs/dbraw/zinc/27/51/01/388275101.db2.gz BSUAEKQCTLDGML-LLVKDONJSA-N 1 2 247.335 0.858 20 30 BCEDLO C#CC[N@H+](CCCCF)[C@@H]1CCS(=O)(=O)C1 ZINC000491178818 388275102 /nfs/dbraw/zinc/27/51/02/388275102.db2.gz BSUAEKQCTLDGML-LLVKDONJSA-N 1 2 247.335 0.858 20 30 BCEDLO C#CCNC(=O)[C@@H](CC)[N@@H+]1CCO[C@H](CC)C1 ZINC000491210669 388277720 /nfs/dbraw/zinc/27/77/20/388277720.db2.gz XHIQZCDWNLCFMZ-VXGBXAGGSA-N 1 2 238.331 0.625 20 30 BCEDLO C#CCNC(=O)[C@@H](CC)[N@H+]1CCO[C@H](CC)C1 ZINC000491210669 388277721 /nfs/dbraw/zinc/27/77/21/388277721.db2.gz XHIQZCDWNLCFMZ-VXGBXAGGSA-N 1 2 238.331 0.625 20 30 BCEDLO CCO[C@H](C)C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000572787399 388376721 /nfs/dbraw/zinc/37/67/21/388376721.db2.gz HQZWNZDYFYIQOF-KOLCDFICSA-N 1 2 227.308 0.371 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[NH2+][C@@H](C)c1ccon1 ZINC000309559923 388457581 /nfs/dbraw/zinc/45/75/81/388457581.db2.gz KTDJBEIQOMCVKX-DTWKUNHWSA-N 1 2 221.260 0.463 20 30 BCEDLO Cn1cc(CNc2cc(CC#N)cc[nH+]2)nn1 ZINC000545927783 388465653 /nfs/dbraw/zinc/46/56/53/388465653.db2.gz BWLUFOBNJUNNJC-UHFFFAOYSA-N 1 2 228.259 0.888 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)OC2CCC2)CC1 ZINC000322398003 388434459 /nfs/dbraw/zinc/43/44/59/388434459.db2.gz OFQMPLSZNIAVQU-UHFFFAOYSA-N 1 2 222.288 0.926 20 30 BCEDLO C=CCOCC(=O)NCCc1c[nH+]cn1C ZINC000548131989 388515382 /nfs/dbraw/zinc/51/53/82/388515382.db2.gz GUOPZAFULJSGDS-UHFFFAOYSA-N 1 2 223.276 0.281 20 30 BCEDLO C=C[C@H](O)C(=O)NCc1cn2cccc(C)c2[nH+]1 ZINC000646805223 388536073 /nfs/dbraw/zinc/53/60/73/388536073.db2.gz NYCTVPMZYJDCSN-NSHDSACASA-N 1 2 245.282 0.806 20 30 BCEDLO C[N@H+](CCCO)Cc1nc(C#N)cs1 ZINC000356330993 388607751 /nfs/dbraw/zinc/60/77/51/388607751.db2.gz DHILXJOVJNYZBA-UHFFFAOYSA-N 1 2 211.290 0.829 20 30 BCEDLO C[N@@H+](CCCO)Cc1nc(C#N)cs1 ZINC000356330993 388607755 /nfs/dbraw/zinc/60/77/55/388607755.db2.gz DHILXJOVJNYZBA-UHFFFAOYSA-N 1 2 211.290 0.829 20 30 BCEDLO C#CCNC(=O)NCc1[nH+]ccn1CC(C)C ZINC000080564235 388559556 /nfs/dbraw/zinc/55/95/56/388559556.db2.gz UTXZJKRQENFEQB-UHFFFAOYSA-N 1 2 234.303 0.972 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)NCC(F)(F)F)CC1 ZINC000126694127 388699303 /nfs/dbraw/zinc/69/93/03/388699303.db2.gz GRDIDEYXROIEIS-UHFFFAOYSA-N 1 2 249.236 0.509 20 30 BCEDLO COc1ccc[nH+]c1NCCn1cnc(C#N)n1 ZINC000528017539 388701597 /nfs/dbraw/zinc/70/15/97/388701597.db2.gz DENBKDRGKLKPLB-UHFFFAOYSA-N 1 2 244.258 0.665 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@H+]1CCO[C@H](CC)C1 ZINC000249053776 388705878 /nfs/dbraw/zinc/70/58/78/388705878.db2.gz LAVDTRSCVBUIOL-GHMZBOCLSA-N 1 2 224.304 0.235 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@@H+]1CCO[C@H](CC)C1 ZINC000249053776 388705881 /nfs/dbraw/zinc/70/58/81/388705881.db2.gz LAVDTRSCVBUIOL-GHMZBOCLSA-N 1 2 224.304 0.235 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@@H+]1CCC(=O)[C@@H](C)C1 ZINC000229511310 388792249 /nfs/dbraw/zinc/79/22/49/388792249.db2.gz FLQWLQSJPGRCMK-VHSXEESVSA-N 1 2 224.304 0.588 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@H+]1CCC(=O)[C@@H](C)C1 ZINC000229511310 388792252 /nfs/dbraw/zinc/79/22/52/388792252.db2.gz FLQWLQSJPGRCMK-VHSXEESVSA-N 1 2 224.304 0.588 20 30 BCEDLO COC(=O)[C@H](C)[N@H+](C)Cc1cc(C#N)n(C)c1 ZINC000280824292 388786623 /nfs/dbraw/zinc/78/66/23/388786623.db2.gz KIKOFEQCTTUMLQ-VIFPVBQESA-N 1 2 235.287 0.890 20 30 BCEDLO COC(=O)[C@H](C)[N@@H+](C)Cc1cc(C#N)n(C)c1 ZINC000280824292 388786629 /nfs/dbraw/zinc/78/66/29/388786629.db2.gz KIKOFEQCTTUMLQ-VIFPVBQESA-N 1 2 235.287 0.890 20 30 BCEDLO COC(=O)[C@@H](C)[N@H+](C)Cc1cc(C#N)n(C)c1 ZINC000280824290 388787288 /nfs/dbraw/zinc/78/72/88/388787288.db2.gz KIKOFEQCTTUMLQ-SECBINFHSA-N 1 2 235.287 0.890 20 30 BCEDLO COC(=O)[C@@H](C)[N@@H+](C)Cc1cc(C#N)n(C)c1 ZINC000280824290 388787291 /nfs/dbraw/zinc/78/72/91/388787291.db2.gz KIKOFEQCTTUMLQ-SECBINFHSA-N 1 2 235.287 0.890 20 30 BCEDLO N#CCSCC(=O)N1CC(n2cc[nH+]c2)C1 ZINC000523689767 388853393 /nfs/dbraw/zinc/85/33/93/388853393.db2.gz XUXKKUKJVMJQCZ-UHFFFAOYSA-N 1 2 236.300 0.523 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)[C@@H]1CC1(F)F ZINC000564803983 388890197 /nfs/dbraw/zinc/89/01/97/388890197.db2.gz SFKXLIKQETTYKK-IONNQARKSA-N 1 2 231.246 0.602 20 30 BCEDLO Cc1cnccc1C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000565050872 388911430 /nfs/dbraw/zinc/91/14/30/388911430.db2.gz IVFCTRKXHCSYOF-CYBMUJFWSA-N 1 2 246.314 0.964 20 30 BCEDLO C=CCCCC[N@@H+]1CCn2nnc(CO)c2C1 ZINC000565049856 388911902 /nfs/dbraw/zinc/91/19/02/388911902.db2.gz TVYVERXMYAQRLP-UHFFFAOYSA-N 1 2 236.319 0.942 20 30 BCEDLO C=CCCCC[N@H+]1CCn2nnc(CO)c2C1 ZINC000565049856 388911904 /nfs/dbraw/zinc/91/19/04/388911904.db2.gz TVYVERXMYAQRLP-UHFFFAOYSA-N 1 2 236.319 0.942 20 30 BCEDLO C=CCC[C@H](O)C[N@H+]1CCn2nncc2C1 ZINC000565170439 388919771 /nfs/dbraw/zinc/91/97/71/388919771.db2.gz HUYCABHMMVPQPB-NSHDSACASA-N 1 2 222.292 0.421 20 30 BCEDLO C=CCC[C@H](O)C[N@@H+]1CCn2nncc2C1 ZINC000565170439 388919769 /nfs/dbraw/zinc/91/97/69/388919769.db2.gz HUYCABHMMVPQPB-NSHDSACASA-N 1 2 222.292 0.421 20 30 BCEDLO CN1CC[N@H+](C)C[C@@H]1c1noc(C(C)(C)C#N)n1 ZINC000565512742 388950545 /nfs/dbraw/zinc/95/05/45/388950545.db2.gz LLXOIYCJRGGQIL-SECBINFHSA-N 1 2 249.318 0.789 20 30 BCEDLO CN1CC[N@@H+](C)C[C@@H]1c1noc(C(C)(C)C#N)n1 ZINC000565512742 388950547 /nfs/dbraw/zinc/95/05/47/388950547.db2.gz LLXOIYCJRGGQIL-SECBINFHSA-N 1 2 249.318 0.789 20 30 BCEDLO C#C[C@@H](C)NC(=O)NCCCn1cc[nH+]c1 ZINC000290512289 533228959 /nfs/dbraw/zinc/22/89/59/533228959.db2.gz INYKDYYHAAKYOV-SNVBAGLBSA-N 1 2 220.276 0.594 20 30 BCEDLO C[C@@H](CC#N)[N@H+](C)C[C@H]1CN(C)C(=O)O1 ZINC000496405491 533395421 /nfs/dbraw/zinc/39/54/21/533395421.db2.gz ZBMWDXFBQPFDAX-IUCAKERBSA-N 1 2 211.265 0.671 20 30 BCEDLO C[C@@H](CC#N)[N@@H+](C)C[C@H]1CN(C)C(=O)O1 ZINC000496405491 533395424 /nfs/dbraw/zinc/39/54/24/533395424.db2.gz ZBMWDXFBQPFDAX-IUCAKERBSA-N 1 2 211.265 0.671 20 30 BCEDLO C[C@H](C#N)C(=O)N1CC[C@H]2OCC[N@@H+](C)[C@@H]2C1 ZINC000332658840 134005985 /nfs/dbraw/zinc/00/59/85/134005985.db2.gz BUISSUKEAORJHX-GMTAPVOTSA-N 1 2 237.303 0.078 20 30 BCEDLO CNC(=O)[C@H]1CCC[N@@H+]1CC1(C#N)CCC1 ZINC000336188373 134122442 /nfs/dbraw/zinc/12/24/42/134122442.db2.gz DSVOSHAWSKVXGB-SNVBAGLBSA-N 1 2 221.304 0.891 20 30 BCEDLO CNC(=O)[C@H]1CCC[N@H+]1CC1(C#N)CCC1 ZINC000336188373 134122443 /nfs/dbraw/zinc/12/24/43/134122443.db2.gz DSVOSHAWSKVXGB-SNVBAGLBSA-N 1 2 221.304 0.891 20 30 BCEDLO C[C@H](C(=O)NC1(C#N)CCC1)[N@@H+]1CC[C@H](F)C1 ZINC000336263183 134141479 /nfs/dbraw/zinc/14/14/79/134141479.db2.gz WETFCANEVBMXGI-ZJUUUORDSA-N 1 2 239.294 0.981 20 30 BCEDLO C[C@H](C(=O)NC1(C#N)CCC1)[N@H+]1CC[C@H](F)C1 ZINC000336263183 134141480 /nfs/dbraw/zinc/14/14/80/134141480.db2.gz WETFCANEVBMXGI-ZJUUUORDSA-N 1 2 239.294 0.981 20 30 BCEDLO CN1CC[C@H]([N@H+](C)CC2(C#N)CC2)C1=O ZINC000336394367 134146020 /nfs/dbraw/zinc/14/60/20/134146020.db2.gz XZPXQFVNJCIHNX-VIFPVBQESA-N 1 2 207.277 0.453 20 30 BCEDLO CN1CC[C@H]([N@@H+](C)CC2(C#N)CC2)C1=O ZINC000336394367 134146021 /nfs/dbraw/zinc/14/60/21/134146021.db2.gz XZPXQFVNJCIHNX-VIFPVBQESA-N 1 2 207.277 0.453 20 30 BCEDLO C=CC[NH+]1CCN(C(=O)CCOC)CC1 ZINC000355778648 134175242 /nfs/dbraw/zinc/17/52/42/134175242.db2.gz YKDJEOHATDYWOA-UHFFFAOYSA-N 1 2 212.293 0.353 20 30 BCEDLO C=C[C@H](CO)NC(=O)Cc1cn2ccccc2[nH+]1 ZINC000356853266 134180255 /nfs/dbraw/zinc/18/02/55/134180255.db2.gz YQGQIKFXCBYUAL-SNVBAGLBSA-N 1 2 245.282 0.540 20 30 BCEDLO C=C[C@@H](C)NC(=O)C1([NH+]2CCOCC2)CCC1 ZINC000360406919 134200603 /nfs/dbraw/zinc/20/06/03/134200603.db2.gz LYOFSRMSZLPYNN-LLVKDONJSA-N 1 2 238.331 0.932 20 30 BCEDLO CC[N@@H+]1CCOC[C@H]1C(=O)NCCCCC#N ZINC000361681824 134207322 /nfs/dbraw/zinc/20/73/22/134207322.db2.gz MMUBAQBVSKLVKL-NSHDSACASA-N 1 2 239.319 0.517 20 30 BCEDLO CC[N@H+]1CCOC[C@H]1C(=O)NCCCCC#N ZINC000361681824 134207323 /nfs/dbraw/zinc/20/73/23/134207323.db2.gz MMUBAQBVSKLVKL-NSHDSACASA-N 1 2 239.319 0.517 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@@H+]1CCO[C@@H](C2CC2)C1 ZINC000362560248 134211882 /nfs/dbraw/zinc/21/18/82/134211882.db2.gz NBPNJOBBKJAUKC-CMPLNLGQSA-N 1 2 238.331 0.788 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@H+]1CCO[C@@H](C2CC2)C1 ZINC000362560248 134211883 /nfs/dbraw/zinc/21/18/83/134211883.db2.gz NBPNJOBBKJAUKC-CMPLNLGQSA-N 1 2 238.331 0.788 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H](CS(C)(=O)=O)C1 ZINC000367848699 134216392 /nfs/dbraw/zinc/21/63/92/134216392.db2.gz KTALATHOQLUQER-SNVBAGLBSA-N 1 2 215.318 0.376 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H](CS(C)(=O)=O)C1 ZINC000367848699 134216393 /nfs/dbraw/zinc/21/63/93/134216393.db2.gz KTALATHOQLUQER-SNVBAGLBSA-N 1 2 215.318 0.376 20 30 BCEDLO C=CCNC(=O)NC[C@@H]1C[N@@H+](C2CC2)CCO1 ZINC000368650889 134219760 /nfs/dbraw/zinc/21/97/60/134219760.db2.gz DXCCMBGQDFOEKA-LLVKDONJSA-N 1 2 239.319 0.335 20 30 BCEDLO C=CCNC(=O)NC[C@@H]1C[N@H+](C2CC2)CCO1 ZINC000368650889 134219761 /nfs/dbraw/zinc/21/97/61/134219761.db2.gz DXCCMBGQDFOEKA-LLVKDONJSA-N 1 2 239.319 0.335 20 30 BCEDLO C=CCC[C@@H](O)CN1CC[NH+](CCOC)CC1 ZINC000121523729 134234689 /nfs/dbraw/zinc/23/46/89/134234689.db2.gz XOGSWVDBMPTBIE-CYBMUJFWSA-N 1 2 242.363 0.578 20 30 BCEDLO C#CC[C@H](C)NC(=O)[C@H]1CCc2[nH+]ccn2C1 ZINC000373725264 134234862 /nfs/dbraw/zinc/23/48/62/134234862.db2.gz FUXPSFVCTUQKFN-QWRGUYRKSA-N 1 2 231.299 0.974 20 30 BCEDLO C=CC[NH+]1CCN([C@H]2CCCCNC2=O)CC1 ZINC000374533635 134237099 /nfs/dbraw/zinc/23/70/99/134237099.db2.gz IDJPRBRIDIRGGV-LBPRGKRZSA-N 1 2 237.347 0.459 20 30 BCEDLO C#CC[N@H+]1Cc2ccccc2C[C@H]1C(N)=O ZINC000122655456 134240431 /nfs/dbraw/zinc/24/04/31/134240431.db2.gz LDHATXYHJQBYET-LBPRGKRZSA-N 1 2 214.268 0.532 20 30 BCEDLO C#CC[N@@H+]1Cc2ccccc2C[C@H]1C(N)=O ZINC000122655456 134240432 /nfs/dbraw/zinc/24/04/32/134240432.db2.gz LDHATXYHJQBYET-LBPRGKRZSA-N 1 2 214.268 0.532 20 30 BCEDLO C=C[C@@H](CO)Nc1nc[nH+]c(N)c1Cl ZINC000306540049 134243631 /nfs/dbraw/zinc/24/36/31/134243631.db2.gz RCGPXOSCIVRFKD-YFKPBYRVSA-N 1 2 214.656 0.671 20 30 BCEDLO CO/N=C/C(=O)N1CCC[C@H]1c1[nH+]ccn1C ZINC000377632540 134244311 /nfs/dbraw/zinc/24/43/11/134244311.db2.gz SVCFVWYFAQWDQK-ITTMYVLYSA-N 1 2 236.275 0.716 20 30 BCEDLO C=C(C)C[N@@H+](C)CC(=O)Nc1nncs1 ZINC000181250600 134334694 /nfs/dbraw/zinc/33/46/94/134334694.db2.gz GFMCZSXNFBTAMY-UHFFFAOYSA-N 1 2 226.305 0.985 20 30 BCEDLO C=C(C)C[N@H+](C)CC(=O)Nc1nncs1 ZINC000181250600 134334695 /nfs/dbraw/zinc/33/46/95/134334695.db2.gz GFMCZSXNFBTAMY-UHFFFAOYSA-N 1 2 226.305 0.985 20 30 BCEDLO C[C@@H](C#N)NC(=O)C1CC[NH+](CC(F)F)CC1 ZINC000408109747 134394034 /nfs/dbraw/zinc/39/40/34/134394034.db2.gz HNPVFJNGPCQEDC-QMMMGPOBSA-N 1 2 245.273 0.992 20 30 BCEDLO CC[C@H]1CO[C@@H](C)C[N@@H+]1CC(=O)NCC#N ZINC000408108931 134394259 /nfs/dbraw/zinc/39/42/59/134394259.db2.gz VGTVWGCYMBFMAD-UWVGGRQHSA-N 1 2 225.292 0.125 20 30 BCEDLO CC[C@H]1CO[C@@H](C)C[N@H+]1CC(=O)NCC#N ZINC000408108931 134394260 /nfs/dbraw/zinc/39/42/60/134394260.db2.gz VGTVWGCYMBFMAD-UWVGGRQHSA-N 1 2 225.292 0.125 20 30 BCEDLO C[C@@H](C#N)C[N@H+](C)CCN1CCO[C@H](C)C1 ZINC000337338179 135012939 /nfs/dbraw/zinc/01/29/39/135012939.db2.gz PSGRPJRXXPOCGJ-NWDGAFQWSA-N 1 2 225.336 0.799 20 30 BCEDLO C[C@@H](C#N)C[N@@H+](C)CCN1CCO[C@H](C)C1 ZINC000337338179 135012943 /nfs/dbraw/zinc/01/29/43/135012943.db2.gz PSGRPJRXXPOCGJ-NWDGAFQWSA-N 1 2 225.336 0.799 20 30 BCEDLO C[C@@H](C#N)C(=O)N1CC[NH2+][C@H](c2ccncc2)C1 ZINC000337643605 135021135 /nfs/dbraw/zinc/02/11/35/135021135.db2.gz HWBPZHTXFRAJJE-JQWIXIFHSA-N 1 2 244.298 0.714 20 30 BCEDLO C=C[C@H](C)NC(=O)C(C)(C)[NH+]1CCOCC1 ZINC000338208230 135030356 /nfs/dbraw/zinc/03/03/56/135030356.db2.gz PNEUCZZVNUSEBR-JTQLQIEISA-N 1 2 226.320 0.788 20 30 BCEDLO C[N@@H+](CCOCCC#N)Cc1cc[nH]n1 ZINC000338993941 135050223 /nfs/dbraw/zinc/05/02/23/135050223.db2.gz ZSUAKYUCZBUDSG-UHFFFAOYSA-N 1 2 208.265 0.772 20 30 BCEDLO C[N@H+](CCOCCC#N)Cc1cc[nH]n1 ZINC000338993941 135050220 /nfs/dbraw/zinc/05/02/20/135050220.db2.gz ZSUAKYUCZBUDSG-UHFFFAOYSA-N 1 2 208.265 0.772 20 30 BCEDLO C[C@@H]1[C@H](C)[S@](=O)CC[N@@H+]1CCOCCC#N ZINC000339002914 135051066 /nfs/dbraw/zinc/05/10/66/135051066.db2.gz JUGMLTMICCSCEW-OHUAYANFSA-N 1 2 244.360 0.758 20 30 BCEDLO C[C@@H]1[C@H](C)[S@](=O)CC[N@H+]1CCOCCC#N ZINC000339002914 135051067 /nfs/dbraw/zinc/05/10/67/135051067.db2.gz JUGMLTMICCSCEW-OHUAYANFSA-N 1 2 244.360 0.758 20 30 BCEDLO C=CCOCC[N@@H+]1CC[S@](=O)[C@H](C)C1 ZINC000339004238 135051461 /nfs/dbraw/zinc/05/14/61/135051461.db2.gz SDVGBOIFHMYPQD-YGRLFVJLSA-N 1 2 217.334 0.642 20 30 BCEDLO C=CCOCC[N@H+]1CC[S@](=O)[C@H](C)C1 ZINC000339004238 135051462 /nfs/dbraw/zinc/05/14/62/135051462.db2.gz SDVGBOIFHMYPQD-YGRLFVJLSA-N 1 2 217.334 0.642 20 30 BCEDLO CCC[C@@H]1C(=O)NCC[N@H+]1CCOCCC#N ZINC000339059721 135055356 /nfs/dbraw/zinc/05/53/56/135055356.db2.gz OLQDFWABRONNAY-LLVKDONJSA-N 1 2 239.319 0.517 20 30 BCEDLO CCC[C@@H]1C(=O)NCC[N@@H+]1CCOCCC#N ZINC000339059721 135055359 /nfs/dbraw/zinc/05/53/59/135055359.db2.gz OLQDFWABRONNAY-LLVKDONJSA-N 1 2 239.319 0.517 20 30 BCEDLO C[C@H]1C(=O)N(C)CC[N@H+]1CCOCCC#N ZINC000339098770 135059681 /nfs/dbraw/zinc/05/96/81/135059681.db2.gz HCIHGASEWBNNKQ-JTQLQIEISA-N 1 2 225.292 0.079 20 30 BCEDLO C[C@H]1C(=O)N(C)CC[N@@H+]1CCOCCC#N ZINC000339098770 135059684 /nfs/dbraw/zinc/05/96/84/135059684.db2.gz HCIHGASEWBNNKQ-JTQLQIEISA-N 1 2 225.292 0.079 20 30 BCEDLO C=CCOCC[N@@H+]1CCc2nn[nH]c2C1 ZINC000339117213 135061304 /nfs/dbraw/zinc/06/13/04/135061304.db2.gz DICRKAWMKGYWOW-UHFFFAOYSA-N 1 2 208.265 0.365 20 30 BCEDLO C=CCOCC[N@H+]1CCc2nn[nH]c2C1 ZINC000339117213 135061306 /nfs/dbraw/zinc/06/13/06/135061306.db2.gz DICRKAWMKGYWOW-UHFFFAOYSA-N 1 2 208.265 0.365 20 30 BCEDLO C[C@H]1C[N@H+](CCOCCC#N)CC(=O)N1C ZINC000339161130 135062136 /nfs/dbraw/zinc/06/21/36/135062136.db2.gz XRNRHBLXMGBCRP-JTQLQIEISA-N 1 2 225.292 0.079 20 30 BCEDLO C[C@H]1C[N@@H+](CCOCCC#N)CC(=O)N1C ZINC000339161130 135062139 /nfs/dbraw/zinc/06/21/39/135062139.db2.gz XRNRHBLXMGBCRP-JTQLQIEISA-N 1 2 225.292 0.079 20 30 BCEDLO COC[C@H](C(N)=O)[N@H+](C)CC#Cc1ccccc1 ZINC000339365086 135071334 /nfs/dbraw/zinc/07/13/34/135071334.db2.gz XGAMLPHRAJKCDH-CYBMUJFWSA-N 1 2 246.310 0.470 20 30 BCEDLO COC[C@H](C(N)=O)[N@@H+](C)CC#Cc1ccccc1 ZINC000339365086 135071336 /nfs/dbraw/zinc/07/13/36/135071336.db2.gz XGAMLPHRAJKCDH-CYBMUJFWSA-N 1 2 246.310 0.470 20 30 BCEDLO N#C[C@@H]1CC[C@@H]([NH2+]CC(F)(F)CO)C1 ZINC000308522095 135078698 /nfs/dbraw/zinc/07/86/98/135078698.db2.gz UKGKMMFUFGSZFB-HTQZYQBOSA-N 1 2 204.220 0.896 20 30 BCEDLO Cn1ccnc1N1CC[NH+](CCCC#N)CC1 ZINC000266891589 135149778 /nfs/dbraw/zinc/14/97/78/135149778.db2.gz DBRJVSLCDUVMRA-UHFFFAOYSA-N 1 2 233.319 0.846 20 30 BCEDLO C[C@H](C#N)C[N@H+](C)CCn1ccc([N+](=O)[O-])n1 ZINC000267027683 135150998 /nfs/dbraw/zinc/15/09/98/135150998.db2.gz AJLZVVVXFWDOLN-SECBINFHSA-N 1 2 237.263 0.883 20 30 BCEDLO C[C@H](C#N)C[N@@H+](C)CCn1ccc([N+](=O)[O-])n1 ZINC000267027683 135151000 /nfs/dbraw/zinc/15/10/00/135151000.db2.gz AJLZVVVXFWDOLN-SECBINFHSA-N 1 2 237.263 0.883 20 30 BCEDLO C[C@@H](C#N)C[N@H+](C)CCn1ccc([N+](=O)[O-])n1 ZINC000267027685 135151110 /nfs/dbraw/zinc/15/11/10/135151110.db2.gz AJLZVVVXFWDOLN-VIFPVBQESA-N 1 2 237.263 0.883 20 30 BCEDLO C[C@@H](C#N)C[N@@H+](C)CCn1ccc([N+](=O)[O-])n1 ZINC000267027685 135151111 /nfs/dbraw/zinc/15/11/11/135151111.db2.gz AJLZVVVXFWDOLN-VIFPVBQESA-N 1 2 237.263 0.883 20 30 BCEDLO C[C@H](O)CNc1cc(NCCCC#N)[nH+]cn1 ZINC000299038005 135201531 /nfs/dbraw/zinc/20/15/31/135201531.db2.gz UCPGYNVTLNWKRS-VIFPVBQESA-N 1 2 235.291 0.985 20 30 BCEDLO C[C@H](O)CNc1cc(NCCCC#N)nc[nH+]1 ZINC000299038005 135201533 /nfs/dbraw/zinc/20/15/33/135201533.db2.gz UCPGYNVTLNWKRS-VIFPVBQESA-N 1 2 235.291 0.985 20 30 BCEDLO C=CCN(C)C(=O)C(=O)Nc1c[nH+]ccc1OC ZINC000121372311 135224694 /nfs/dbraw/zinc/22/46/94/135224694.db2.gz KZKIWNRZQXNVLV-UHFFFAOYSA-N 1 2 249.270 0.673 20 30 BCEDLO C[C@H](CC#N)[N@H+](C)C[C@H](O)CN1CCCC1=O ZINC000303372670 135230194 /nfs/dbraw/zinc/23/01/94/135230194.db2.gz LYIKXIAIXMKYMC-MNOVXSKESA-N 1 2 239.319 0.204 20 30 BCEDLO C[C@H](CC#N)[N@@H+](C)C[C@H](O)CN1CCCC1=O ZINC000303372670 135230196 /nfs/dbraw/zinc/23/01/96/135230196.db2.gz LYIKXIAIXMKYMC-MNOVXSKESA-N 1 2 239.319 0.204 20 30 BCEDLO C[C@H](C[NH+]1CCOCC1)N(C)C[C@H](C)C#N ZINC000340947085 135231148 /nfs/dbraw/zinc/23/11/48/135231148.db2.gz IEEMQCZGGXPZNZ-VXGBXAGGSA-N 1 2 225.336 0.799 20 30 BCEDLO Cc1c[nH+]c(CN2CCN(CC#N)CC2)n1C ZINC000342799827 135321332 /nfs/dbraw/zinc/32/13/32/135321332.db2.gz OQYIVMVVRPXNRP-UHFFFAOYSA-N 1 2 233.319 0.370 20 30 BCEDLO C=CCN1CC[C@H]([N@H+]2CCN(C)C[C@@H]2C)C1=O ZINC000334389999 135383574 /nfs/dbraw/zinc/38/35/74/135383574.db2.gz SOSGTFSOEUBJTA-RYUDHWBXSA-N 1 2 237.347 0.409 20 30 BCEDLO C=CCN1CC[C@H]([N@@H+]2CCN(C)C[C@@H]2C)C1=O ZINC000334389999 135383575 /nfs/dbraw/zinc/38/35/75/135383575.db2.gz SOSGTFSOEUBJTA-RYUDHWBXSA-N 1 2 237.347 0.409 20 30 BCEDLO N#CCc1ccc(C[N@@H+]2CCO[C@@H](CO)C2)cc1 ZINC000330807817 135394251 /nfs/dbraw/zinc/39/42/51/135394251.db2.gz AKUPTLRKYJUBII-CQSZACIVSA-N 1 2 246.310 0.946 20 30 BCEDLO N#CCc1ccc(C[N@H+]2CCO[C@@H](CO)C2)cc1 ZINC000330807817 135394253 /nfs/dbraw/zinc/39/42/53/135394253.db2.gz AKUPTLRKYJUBII-CQSZACIVSA-N 1 2 246.310 0.946 20 30 BCEDLO CCN(CC#N)C(=O)CCc1[nH]cc[nH+]1 ZINC000346337290 135920096 /nfs/dbraw/zinc/92/00/96/135920096.db2.gz QWJURLYFEBMKMZ-UHFFFAOYSA-N 1 2 206.249 0.714 20 30 BCEDLO C[C@@H]1C[N@H+](C)CCN1S(=O)(=O)CCCC#N ZINC000348301386 136063855 /nfs/dbraw/zinc/06/38/55/136063855.db2.gz JWKMRXGFOCQUMW-SNVBAGLBSA-N 1 2 245.348 0.256 20 30 BCEDLO C[C@@H]1C[N@@H+](C)CCN1S(=O)(=O)CCCC#N ZINC000348301386 136063856 /nfs/dbraw/zinc/06/38/56/136063856.db2.gz JWKMRXGFOCQUMW-SNVBAGLBSA-N 1 2 245.348 0.256 20 30 BCEDLO COc1cc[nH+]cc1CNC(=O)[C@@H](C)C#N ZINC000348415704 136077669 /nfs/dbraw/zinc/07/76/69/136077669.db2.gz RSQREMCIRLCTKT-QMMMGPOBSA-N 1 2 219.244 0.866 20 30 BCEDLO C[C@H](C#N)CNC(=O)[C@@H]1CCc2c[nH+]cn2C1 ZINC000335547343 136097030 /nfs/dbraw/zinc/09/70/30/136097030.db2.gz FBUXPVFMOLMWRH-NXEZZACHSA-N 1 2 232.287 0.721 20 30 BCEDLO C#C[C@@H](CC)NC(=O)CCc1[nH]cc[nH+]1 ZINC000491749069 397867187 /nfs/dbraw/zinc/86/71/87/397867187.db2.gz SFDILERZKODABG-VIFPVBQESA-N 1 2 205.261 0.870 20 30 BCEDLO C=C(CC)C[N@@H+]1CCC[C@H](O)[C@@H]1C(=O)OC ZINC000444733900 397943203 /nfs/dbraw/zinc/94/32/03/397943203.db2.gz NEXVVHAXDSKVAY-WDEREUQCSA-N 1 2 227.304 0.951 20 30 BCEDLO C=C(CC)C[N@H+]1CCC[C@H](O)[C@@H]1C(=O)OC ZINC000444733900 397943209 /nfs/dbraw/zinc/94/32/09/397943209.db2.gz NEXVVHAXDSKVAY-WDEREUQCSA-N 1 2 227.304 0.951 20 30 BCEDLO C=C[C@@H]1CCCC[N@H+]1Cc1nnnn1C ZINC000489427284 398024801 /nfs/dbraw/zinc/02/48/01/398024801.db2.gz CZFCGANRGITSIS-SECBINFHSA-N 1 2 207.281 0.751 20 30 BCEDLO C=C[C@@H]1CCCC[N@@H+]1Cc1nnnn1C ZINC000489427284 398024804 /nfs/dbraw/zinc/02/48/04/398024804.db2.gz CZFCGANRGITSIS-SECBINFHSA-N 1 2 207.281 0.751 20 30 BCEDLO C=C[C@@H]1OCC[C@H]1[NH2+][C@H](CC)C(=O)OC ZINC000451597188 397978144 /nfs/dbraw/zinc/97/81/44/397978144.db2.gz HQZRFPXQNXXUDD-BBBLOLIVSA-N 1 2 213.277 0.871 20 30 BCEDLO CC#CC[N@@H+]1CCNC(=O)[C@@H]1CC(C)C ZINC000189806437 398060365 /nfs/dbraw/zinc/06/03/65/398060365.db2.gz IRLMKBIEEYUAGE-NSHDSACASA-N 1 2 208.305 0.856 20 30 BCEDLO CC#CC[N@H+]1CCNC(=O)[C@@H]1CC(C)C ZINC000189806437 398060369 /nfs/dbraw/zinc/06/03/69/398060369.db2.gz IRLMKBIEEYUAGE-NSHDSACASA-N 1 2 208.305 0.856 20 30 BCEDLO C#CC[N@@H+](C)[C@@H](C)C(=O)Nc1c(C)nn(C)c1C ZINC000491744844 398064488 /nfs/dbraw/zinc/06/44/88/398064488.db2.gz SQTIEAAZBHWKFP-NSHDSACASA-N 1 2 248.330 0.929 20 30 BCEDLO C#CC[N@H+](C)[C@@H](C)C(=O)Nc1c(C)nn(C)c1C ZINC000491744844 398064493 /nfs/dbraw/zinc/06/44/93/398064493.db2.gz SQTIEAAZBHWKFP-NSHDSACASA-N 1 2 248.330 0.929 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CCc1cn[nH]c1 ZINC000491767167 398067046 /nfs/dbraw/zinc/06/70/46/398067046.db2.gz HVGLGJTXZVTFKD-LLVKDONJSA-N 1 2 205.261 0.286 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CCc1cn[nH]c1 ZINC000491767167 398067048 /nfs/dbraw/zinc/06/70/48/398067048.db2.gz HVGLGJTXZVTFKD-LLVKDONJSA-N 1 2 205.261 0.286 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1C[C@H](O)CCOCC ZINC000491768522 398067729 /nfs/dbraw/zinc/06/77/29/398067729.db2.gz LJCXDSJTEBNYGZ-NWDGAFQWSA-N 1 2 227.304 0.108 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1C[C@H](O)CCOCC ZINC000491768522 398067731 /nfs/dbraw/zinc/06/77/31/398067731.db2.gz LJCXDSJTEBNYGZ-NWDGAFQWSA-N 1 2 227.304 0.108 20 30 BCEDLO CN(Cc1[nH]cc[nH+]1)C(=O)c1c[nH]c(C#N)c1 ZINC000352436277 398086337 /nfs/dbraw/zinc/08/63/37/398086337.db2.gz CAJIKDYLBDRUNP-UHFFFAOYSA-N 1 2 229.243 0.882 20 30 BCEDLO COCC[N@H+](C)Cc1cn(CC2(C#N)CC2)nn1 ZINC000603228331 398089459 /nfs/dbraw/zinc/08/94/59/398089459.db2.gz XVAXLZSTTSFQJL-UHFFFAOYSA-N 1 2 249.318 0.660 20 30 BCEDLO COCC[N@@H+](C)Cc1cn(CC2(C#N)CC2)nn1 ZINC000603228331 398089466 /nfs/dbraw/zinc/08/94/66/398089466.db2.gz XVAXLZSTTSFQJL-UHFFFAOYSA-N 1 2 249.318 0.660 20 30 BCEDLO CC(C)[C@@H](C#N)N1CC[NH+]([C@@H](C)C(N)=O)CC1 ZINC000609485106 398112006 /nfs/dbraw/zinc/11/20/06/398112006.db2.gz JFHQUQNDHZUWOR-WDEREUQCSA-N 1 2 238.335 0.026 20 30 BCEDLO C[C@@H](c1ccco1)[N@H+](C)CC(=O)NCC#N ZINC000066496969 398123948 /nfs/dbraw/zinc/12/39/48/398123948.db2.gz LVLVOPGDMABLDX-VIFPVBQESA-N 1 2 221.260 0.912 20 30 BCEDLO C[C@@H](c1ccco1)[N@@H+](C)CC(=O)NCC#N ZINC000066496969 398123950 /nfs/dbraw/zinc/12/39/50/398123950.db2.gz LVLVOPGDMABLDX-VIFPVBQESA-N 1 2 221.260 0.912 20 30 BCEDLO C[C@@H](Cn1cc[nH+]c1)NC(=O)c1c[nH]c(C#N)c1 ZINC000272019878 487562443 /nfs/dbraw/zinc/56/24/43/487562443.db2.gz RNUOKVFYCMSESP-VIFPVBQESA-N 1 2 243.270 0.901 20 30 BCEDLO C#CCCC[NH2+][C@@]1(C(=O)OC)CCOC1 ZINC000271091227 166132639 /nfs/dbraw/zinc/13/26/39/166132639.db2.gz HPBITJXMJMIINE-NSHDSACASA-N 1 2 211.261 0.322 20 30 BCEDLO C[N@@H+]1CCOC[C@H]1CNc1ccc(C#N)cn1 ZINC000599160537 409754098 /nfs/dbraw/zinc/75/40/98/409754098.db2.gz MCFCQYSCUBYQDQ-LLVKDONJSA-N 1 2 232.287 0.696 20 30 BCEDLO C[N@H+]1CCOC[C@H]1CNc1ccc(C#N)cn1 ZINC000599160537 409754104 /nfs/dbraw/zinc/75/41/04/409754104.db2.gz MCFCQYSCUBYQDQ-LLVKDONJSA-N 1 2 232.287 0.696 20 30 BCEDLO C#CCCNC(=O)NCc1ccc(N(C)C)[nH+]c1 ZINC000265097950 166141842 /nfs/dbraw/zinc/14/18/42/166141842.db2.gz WCOQSDPKZUYXKI-UHFFFAOYSA-N 1 2 246.314 0.970 20 30 BCEDLO C#CCNC(=O)N[C@@H](C)[C@@H](C)[NH+]1CCOCC1 ZINC000171575035 166178388 /nfs/dbraw/zinc/17/83/88/166178388.db2.gz RKHWSCVPSIBUFE-WDEREUQCSA-N 1 2 239.319 0.028 20 30 BCEDLO C=CCCN(C)C(=O)C[NH+]1CCOCC1 ZINC000276252766 166250889 /nfs/dbraw/zinc/25/08/89/166250889.db2.gz NPBPSOJWOMMWBQ-UHFFFAOYSA-N 1 2 212.293 0.353 20 30 BCEDLO C=CCC[C@@H](O)C[N@@H+]1CCn2cnnc2[C@@H]1C ZINC000276720493 166297314 /nfs/dbraw/zinc/29/73/14/166297314.db2.gz AMSUFVLVJVWIFJ-WDEREUQCSA-N 1 2 236.319 0.982 20 30 BCEDLO C=CCC[C@@H](O)C[N@H+]1CCn2cnnc2[C@@H]1C ZINC000276720493 166297316 /nfs/dbraw/zinc/29/73/16/166297316.db2.gz AMSUFVLVJVWIFJ-WDEREUQCSA-N 1 2 236.319 0.982 20 30 BCEDLO C=CCN(C)c1[nH+]cnc2c1cnn2C ZINC000189108733 166323299 /nfs/dbraw/zinc/32/32/99/166323299.db2.gz MIBNMSCKUKLJKU-UHFFFAOYSA-N 1 2 203.249 0.986 20 30 BCEDLO C=CC[NH+]1CCN(C(C)(C)C(N)=O)CC1 ZINC000267465852 166356914 /nfs/dbraw/zinc/35/69/14/166356914.db2.gz VFVDDNFKMAIWLL-UHFFFAOYSA-N 1 2 211.309 0.054 20 30 BCEDLO C=CCNC(=O)C[N@H+]1C[C@@H](C)OC[C@H]1CC ZINC000268541979 166367749 /nfs/dbraw/zinc/36/77/49/166367749.db2.gz GUFVUXBOJHBCHD-GHMZBOCLSA-N 1 2 226.320 0.788 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1C[C@@H](C)OC[C@H]1CC ZINC000268541979 166367750 /nfs/dbraw/zinc/36/77/50/166367750.db2.gz GUFVUXBOJHBCHD-GHMZBOCLSA-N 1 2 226.320 0.788 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@H+](CC)CCC#N ZINC000042454502 166387531 /nfs/dbraw/zinc/38/75/31/166387531.db2.gz QCUSKXOPJCZQCX-JTQLQIEISA-N 1 2 209.293 0.913 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@@H+](CC)CCC#N ZINC000042454502 166387533 /nfs/dbraw/zinc/38/75/33/166387533.db2.gz QCUSKXOPJCZQCX-JTQLQIEISA-N 1 2 209.293 0.913 20 30 BCEDLO CCOC(=O)[C@H](C)[N@@H+]1CC[C@](O)(CC#N)C1 ZINC000592152430 411132346 /nfs/dbraw/zinc/13/23/46/411132346.db2.gz XOPMMYNEXXDFRM-GXSJLCMTSA-N 1 2 226.276 0.288 20 30 BCEDLO CCOC(=O)[C@H](C)[N@H+]1CC[C@](O)(CC#N)C1 ZINC000592152430 411132347 /nfs/dbraw/zinc/13/23/47/411132347.db2.gz XOPMMYNEXXDFRM-GXSJLCMTSA-N 1 2 226.276 0.288 20 30 BCEDLO C[C@@H](C#N)C(=O)NCCCCn1cc[nH+]c1 ZINC000045109489 411144249 /nfs/dbraw/zinc/14/42/49/411144249.db2.gz QIWLRKFZXFTXDL-JTQLQIEISA-N 1 2 220.276 0.939 20 30 BCEDLO CCCCNC(=O)C[NH+]1CCN(CC#N)CC1 ZINC000048381116 411192488 /nfs/dbraw/zinc/19/24/88/411192488.db2.gz YNZULMCWIXRQHF-UHFFFAOYSA-N 1 2 238.335 0.044 20 30 BCEDLO CCC[C@@H](C#N)NC(=O)Cn1cc[nH+]c1 ZINC000309013324 411290101 /nfs/dbraw/zinc/29/01/01/411290101.db2.gz PZHBXWFSHDVOPB-VIFPVBQESA-N 1 2 206.249 0.692 20 30 BCEDLO CC#CC[C@H](CO)NC(=O)C[C@@H](C)n1cc[nH+]c1 ZINC000652494534 411255988 /nfs/dbraw/zinc/25/59/88/411255988.db2.gz ONXJPPFDQLYTII-VXGBXAGGSA-N 1 2 249.314 0.725 20 30 BCEDLO Cn1c[nH+]c(CCNc2ccc(C#N)c(N)n2)c1 ZINC000563548253 411386892 /nfs/dbraw/zinc/38/68/92/411386892.db2.gz DALUGPPWKYKWOY-UHFFFAOYSA-N 1 2 242.286 0.924 20 30 BCEDLO C=CCCn1cc(C[N@@H+](C)CCOC)nn1 ZINC000653503631 411415280 /nfs/dbraw/zinc/41/52/80/411415280.db2.gz ODUAWTCWWOCZLQ-UHFFFAOYSA-N 1 2 224.308 0.932 20 30 BCEDLO C=CCCn1cc(C[N@H+](C)CCOC)nn1 ZINC000653503631 411415284 /nfs/dbraw/zinc/41/52/84/411415284.db2.gz ODUAWTCWWOCZLQ-UHFFFAOYSA-N 1 2 224.308 0.932 20 30 BCEDLO C=CCCn1cc(C[NH2+]CC(=O)N(C)C)nn1 ZINC000657292418 411453214 /nfs/dbraw/zinc/45/32/14/411453214.db2.gz NTXTVWZPNNHFOF-UHFFFAOYSA-N 1 2 237.307 0.032 20 30 BCEDLO C=CCN1CC[C@@H]([N@H+]2CCOC(C)(C)C2)C1=O ZINC000334183219 411506959 /nfs/dbraw/zinc/50/69/59/411506959.db2.gz FMKVJFNBPAYRRZ-LLVKDONJSA-N 1 2 238.331 0.884 20 30 BCEDLO C=CCN1CC[C@@H]([N@@H+]2CCOC(C)(C)C2)C1=O ZINC000334183219 411506962 /nfs/dbraw/zinc/50/69/62/411506962.db2.gz FMKVJFNBPAYRRZ-LLVKDONJSA-N 1 2 238.331 0.884 20 30 BCEDLO CC#CC[C@H](CO)NC(=O)C[NH+]1CC(C)(C)C1 ZINC000655161351 411509098 /nfs/dbraw/zinc/50/90/98/411509098.db2.gz VLHXDQRHIPWQKC-LLVKDONJSA-N 1 2 238.331 0.219 20 30 BCEDLO CCNC(=O)NC(=O)[C@H](C)[N@H+](C)C[C@@H](C)C#N ZINC000042324615 170077259 /nfs/dbraw/zinc/07/72/59/170077259.db2.gz FNQFFKFWZWBQEF-IUCAKERBSA-N 1 2 240.307 0.312 20 30 BCEDLO CCNC(=O)NC(=O)[C@H](C)[N@@H+](C)C[C@@H](C)C#N ZINC000042324615 170077260 /nfs/dbraw/zinc/07/72/60/170077260.db2.gz FNQFFKFWZWBQEF-IUCAKERBSA-N 1 2 240.307 0.312 20 30 BCEDLO C=CCN1CC[C@H](N2CCn3c[nH+]cc3C2)C1=O ZINC000660584896 411603764 /nfs/dbraw/zinc/60/37/64/411603764.db2.gz VSGQDFUMXNSLBG-LBPRGKRZSA-N 1 2 246.314 0.486 20 30 BCEDLO C=CCCNC(=O)NC[C@@H]1CN(C)CC[N@@H+]1C ZINC000660640448 411610927 /nfs/dbraw/zinc/61/09/27/411610927.db2.gz XDXULIIDGOMEMK-LLVKDONJSA-N 1 2 240.351 0.108 20 30 BCEDLO C=CCCNC(=O)NC[C@@H]1CN(C)CC[N@H+]1C ZINC000660640448 411610928 /nfs/dbraw/zinc/61/09/28/411610928.db2.gz XDXULIIDGOMEMK-LLVKDONJSA-N 1 2 240.351 0.108 20 30 BCEDLO C=CC[N@H+](Cc1nncn1C)[C@H](C)COC ZINC000661241774 411742854 /nfs/dbraw/zinc/74/28/54/411742854.db2.gz GEPOKPPTHIFDCB-SNVBAGLBSA-N 1 2 224.308 0.838 20 30 BCEDLO C=CC[N@@H+](Cc1nncn1C)[C@H](C)COC ZINC000661241774 411742856 /nfs/dbraw/zinc/74/28/56/411742856.db2.gz GEPOKPPTHIFDCB-SNVBAGLBSA-N 1 2 224.308 0.838 20 30 BCEDLO COc1cc[nH+]cc1CNc1ccc(C#N)nn1 ZINC000590061101 411763455 /nfs/dbraw/zinc/76/34/55/411763455.db2.gz OQNDOCANCFWFNQ-UHFFFAOYSA-N 1 2 241.254 1.364 20 30 BCEDLO Cn1cc(C#N)c(NC(=O)NCc2[nH]cc[nH+]2)n1 ZINC000611261950 411834274 /nfs/dbraw/zinc/83/42/74/411834274.db2.gz ZFRDCZWANNUOJQ-UHFFFAOYSA-N 1 2 245.246 0.337 20 30 BCEDLO C=C(CC)C[N@@H+]1CCN(S(C)(=O)=O)[C@H](C)C1 ZINC000661682155 411836166 /nfs/dbraw/zinc/83/61/66/411836166.db2.gz KWPMTXLRBPSCSK-LLVKDONJSA-N 1 2 246.376 0.918 20 30 BCEDLO C=C(CC)C[N@H+]1CCN(S(C)(=O)=O)[C@H](C)C1 ZINC000661682155 411836168 /nfs/dbraw/zinc/83/61/68/411836168.db2.gz KWPMTXLRBPSCSK-LLVKDONJSA-N 1 2 246.376 0.918 20 30 BCEDLO C=CCCC(=O)NCc1c[nH+]c(C)nc1N ZINC000381543117 411849059 /nfs/dbraw/zinc/84/90/59/411849059.db2.gz JMIIRZAPPHFUGI-UHFFFAOYSA-N 1 2 220.276 0.950 20 30 BCEDLO CC#CC[N@H+](C)[C@@H](C)c1nccc(N)n1 ZINC000582854417 411851902 /nfs/dbraw/zinc/85/19/02/411851902.db2.gz YJYTYLFQKVDESP-VIFPVBQESA-N 1 2 204.277 1.075 20 30 BCEDLO CC#CC[N@@H+](C)[C@@H](C)c1nccc(N)n1 ZINC000582854417 411851907 /nfs/dbraw/zinc/85/19/07/411851907.db2.gz YJYTYLFQKVDESP-VIFPVBQESA-N 1 2 204.277 1.075 20 30 BCEDLO C=CCCn1cc(C[N@@H+]2CC[C@@]3(O)C[C@H]3C2)nn1 ZINC000661722160 411858828 /nfs/dbraw/zinc/85/88/28/411858828.db2.gz WIQCPSCUSVGVDZ-WCQYABFASA-N 1 2 248.330 0.811 20 30 BCEDLO C=CCCn1cc(C[N@H+]2CC[C@@]3(O)C[C@H]3C2)nn1 ZINC000661722160 411858832 /nfs/dbraw/zinc/85/88/32/411858832.db2.gz WIQCPSCUSVGVDZ-WCQYABFASA-N 1 2 248.330 0.811 20 30 BCEDLO COCC#CC[N@@H+]1CCc2cnc(N)nc2C1 ZINC000623293023 411860200 /nfs/dbraw/zinc/86/02/00/411860200.db2.gz JKBYYUVDTXCWJW-UHFFFAOYSA-N 1 2 232.287 0.067 20 30 BCEDLO COCC#CC[N@H+]1CCc2cnc(N)nc2C1 ZINC000623293023 411860205 /nfs/dbraw/zinc/86/02/05/411860205.db2.gz JKBYYUVDTXCWJW-UHFFFAOYSA-N 1 2 232.287 0.067 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1nnc(C(C)C)[nH]1 ZINC000662168874 412017571 /nfs/dbraw/zinc/01/75/71/412017571.db2.gz YMALMLHNVOODDZ-MRVPVSSYSA-N 1 2 210.281 0.565 20 30 BCEDLO C=CCNC(=O)[C@@H]1C[C@H]1c1c[nH+]cn1C ZINC000665116247 412102301 /nfs/dbraw/zinc/10/23/01/412102301.db2.gz URTHQNNQYXQPDB-RKDXNWHRSA-N 1 2 205.261 0.826 20 30 BCEDLO C[N@@H+]1CCOC[C@@H]1CNc1ccc(C#N)cn1 ZINC000599160538 412256760 /nfs/dbraw/zinc/25/67/60/412256760.db2.gz MCFCQYSCUBYQDQ-NSHDSACASA-N 1 2 232.287 0.696 20 30 BCEDLO C[N@H+]1CCOC[C@@H]1CNc1ccc(C#N)cn1 ZINC000599160538 412256763 /nfs/dbraw/zinc/25/67/63/412256763.db2.gz MCFCQYSCUBYQDQ-NSHDSACASA-N 1 2 232.287 0.696 20 30 BCEDLO Cc1[nH]nc(NC(=O)[C@H]2CCC[N@H+]2C)c1C#N ZINC000588718198 412282285 /nfs/dbraw/zinc/28/22/85/412282285.db2.gz ZROQEDJPZMFPDG-SECBINFHSA-N 1 2 233.275 0.623 20 30 BCEDLO Cc1[nH]nc(NC(=O)[C@H]2CCC[N@@H+]2C)c1C#N ZINC000588718198 412282288 /nfs/dbraw/zinc/28/22/88/412282288.db2.gz ZROQEDJPZMFPDG-SECBINFHSA-N 1 2 233.275 0.623 20 30 BCEDLO Cc1cc(NC(=O)C[NH2+][C@@H]2CCC[C@@H]2C#N)no1 ZINC000330845946 412354598 /nfs/dbraw/zinc/35/45/98/412354598.db2.gz OSDCUKHJKNPTTC-NXEZZACHSA-N 1 2 248.286 1.203 20 30 BCEDLO CN1CC[N@H+](Cc2ccc(C#N)cc2)CC1=O ZINC000084203621 173086358 /nfs/dbraw/zinc/08/63/58/173086358.db2.gz KHYYJLIBKFBGRW-UHFFFAOYSA-N 1 2 229.283 0.832 20 30 BCEDLO CN1CC[N@@H+](Cc2ccc(C#N)cc2)CC1=O ZINC000084203621 173086360 /nfs/dbraw/zinc/08/63/60/173086360.db2.gz KHYYJLIBKFBGRW-UHFFFAOYSA-N 1 2 229.283 0.832 20 30 BCEDLO C[N@@H+]1CCO[C@@H](CNc2cccnc2C#N)C1 ZINC000124164993 173102223 /nfs/dbraw/zinc/10/22/23/173102223.db2.gz BCIKAPGDYHNMGR-JTQLQIEISA-N 1 2 232.287 0.696 20 30 BCEDLO C[N@H+]1CCO[C@@H](CNc2cccnc2C#N)C1 ZINC000124164993 173102224 /nfs/dbraw/zinc/10/22/24/173102224.db2.gz BCIKAPGDYHNMGR-JTQLQIEISA-N 1 2 232.287 0.696 20 30 BCEDLO C[N@@H+]1CCO[C@H](C(=O)Nc2cccc(C#N)c2)C1 ZINC000174388403 173108262 /nfs/dbraw/zinc/10/82/62/173108262.db2.gz GSYCQOGWSIKAMO-LBPRGKRZSA-N 1 2 245.282 0.827 20 30 BCEDLO C[N@H+]1CCO[C@H](C(=O)Nc2cccc(C#N)c2)C1 ZINC000174388403 173108265 /nfs/dbraw/zinc/10/82/65/173108265.db2.gz GSYCQOGWSIKAMO-LBPRGKRZSA-N 1 2 245.282 0.827 20 30 BCEDLO C[C@@H]1C[NH+](CCOCCC#N)C[C@@H](C)S1=O ZINC000339129656 176293087 /nfs/dbraw/zinc/29/30/87/176293087.db2.gz VMMDBTCKFPPQNB-GHMZBOCLSA-N 1 2 244.360 0.758 20 30 BCEDLO C[C@@H]1C[N@H+](Cc2cc(C#N)n(C)c2)CC(=O)N1C ZINC000282253625 176301496 /nfs/dbraw/zinc/30/14/96/176301496.db2.gz BITGNHDTFMOZLE-SNVBAGLBSA-N 1 2 246.314 0.559 20 30 BCEDLO C[C@@H]1C[N@@H+](Cc2cc(C#N)n(C)c2)CC(=O)N1C ZINC000282253625 176301498 /nfs/dbraw/zinc/30/14/98/176301498.db2.gz BITGNHDTFMOZLE-SNVBAGLBSA-N 1 2 246.314 0.559 20 30 BCEDLO C[C@H](C#N)CNC(=O)C=Cc1c[nH]c[nH+]1 ZINC000492759961 226047128 /nfs/dbraw/zinc/04/71/28/226047128.db2.gz CRGUVZDBGMMCMG-YAJNLLPGSA-N 1 2 204.233 0.699 20 30 BCEDLO N#CCN(C(=O)/C=C\c1[nH]cc[nH+]1)C1CC1 ZINC000493811597 226255062 /nfs/dbraw/zinc/25/50/62/226255062.db2.gz BCNVMQANGWNPJL-ARJAWSKDSA-N 1 2 216.244 0.937 20 30 BCEDLO C=C(C)[C@@H](CO)[N@@H+]1CCC[C@@H](S(C)(=O)=O)C1 ZINC000680864124 487660571 /nfs/dbraw/zinc/66/05/71/487660571.db2.gz AQXRROVPECRPSU-GHMZBOCLSA-N 1 2 247.360 0.432 20 30 BCEDLO C=C(C)[C@@H](CO)[N@H+]1CCC[C@@H](S(C)(=O)=O)C1 ZINC000680864124 487660573 /nfs/dbraw/zinc/66/05/73/487660573.db2.gz AQXRROVPECRPSU-GHMZBOCLSA-N 1 2 247.360 0.432 20 30 BCEDLO COCC#CC[N@@H+]1CCOC[C@@H]1C[C@@H](C)O ZINC000680987984 487687044 /nfs/dbraw/zinc/68/70/44/487687044.db2.gz HBKMTJJMQJAMBA-NEPJUHHUSA-N 1 2 227.304 0.108 20 30 BCEDLO COCC#CC[N@H+]1CCOC[C@@H]1C[C@@H](C)O ZINC000680987984 487687050 /nfs/dbraw/zinc/68/70/50/487687050.db2.gz HBKMTJJMQJAMBA-NEPJUHHUSA-N 1 2 227.304 0.108 20 30 BCEDLO COCC#CC[N@@H+]1CCOC[C@@H]1C[C@H](C)O ZINC000680987986 487687250 /nfs/dbraw/zinc/68/72/50/487687250.db2.gz HBKMTJJMQJAMBA-RYUDHWBXSA-N 1 2 227.304 0.108 20 30 BCEDLO COCC#CC[N@H+]1CCOC[C@@H]1C[C@H](C)O ZINC000680987986 487687256 /nfs/dbraw/zinc/68/72/56/487687256.db2.gz HBKMTJJMQJAMBA-RYUDHWBXSA-N 1 2 227.304 0.108 20 30 BCEDLO COCC#CC[N@@H+]1CCOC[C@@H]1[C@H]1CCCO1 ZINC000671718085 487705232 /nfs/dbraw/zinc/70/52/32/487705232.db2.gz DNGRYMOJJBALMM-CHWSQXEVSA-N 1 2 239.315 0.516 20 30 BCEDLO COCC#CC[N@H+]1CCOC[C@@H]1[C@H]1CCCO1 ZINC000671718085 487705237 /nfs/dbraw/zinc/70/52/37/487705237.db2.gz DNGRYMOJJBALMM-CHWSQXEVSA-N 1 2 239.315 0.516 20 30 BCEDLO CC#CCN(C)C(=O)CCc1c[nH+]c[nH]1 ZINC000341007137 487835723 /nfs/dbraw/zinc/83/57/23/487835723.db2.gz RAICXPGGIDPSCB-UHFFFAOYSA-N 1 2 205.261 0.824 20 30 BCEDLO CC#CCN(C)C(=O)CCc1c[nH]c[nH+]1 ZINC000341007137 487835729 /nfs/dbraw/zinc/83/57/29/487835729.db2.gz RAICXPGGIDPSCB-UHFFFAOYSA-N 1 2 205.261 0.824 20 30 BCEDLO C#CCOCC[NH2+][C@H](C(=O)OC)[C@H](C)CC ZINC000851929419 588644947 /nfs/dbraw/zinc/64/49/47/588644947.db2.gz YWPMYPYUDXLLKL-MNOVXSKESA-N 1 2 227.304 0.814 20 30 BCEDLO C#CC[C@@H]([NH2+]C[C@H](CCC)OC)C(=O)OC ZINC000877582688 590366580 /nfs/dbraw/zinc/36/65/80/590366580.db2.gz FGKQXTZUGRDDDU-WDEREUQCSA-N 1 2 227.304 0.956 20 30 BCEDLO C#CC[N@@H+]1CCO[C@@](C)(C(=O)OCC)C1 ZINC000879428863 590767666 /nfs/dbraw/zinc/76/76/66/590767666.db2.gz YSDVZHYKBNOIPV-LLVKDONJSA-N 1 2 211.261 0.274 20 30 BCEDLO C#CC[N@H+]1CCO[C@@](C)(C(=O)OCC)C1 ZINC000879428863 590767669 /nfs/dbraw/zinc/76/76/69/590767669.db2.gz YSDVZHYKBNOIPV-LLVKDONJSA-N 1 2 211.261 0.274 20 30 BCEDLO C=CCCOCC(=O)N[C@@H]1CCn2cc[nH+]c2C1 ZINC000681746191 487851290 /nfs/dbraw/zinc/85/12/90/487851290.db2.gz KADKOBSCNXHIQG-LLVKDONJSA-N 1 2 249.314 0.907 20 30 BCEDLO C[C@H](C#N)CNC(=O)NCc1c[nH+]cn1C ZINC000558632075 322952690 /nfs/dbraw/zinc/95/26/90/322952690.db2.gz IXZJTCLGISYDFB-MRVPVSSYSA-N 1 2 221.264 0.379 20 30 BCEDLO C[C@@H](CC#N)N(C)C(=O)Cn1cc[nH+]c1 ZINC000308877414 322962642 /nfs/dbraw/zinc/96/26/42/322962642.db2.gz USGDRSUEPBNPCJ-VIFPVBQESA-N 1 2 206.249 0.644 20 30 BCEDLO CCC[C@@]1(C)C(=O)NCC[N@H+]1CC#CCOC ZINC000682093131 487908893 /nfs/dbraw/zinc/90/88/93/487908893.db2.gz LIRWOKGRJWSVBQ-ZDUSSCGKSA-N 1 2 238.331 0.627 20 30 BCEDLO CCC[C@@]1(C)C(=O)NCC[N@@H+]1CC#CCOC ZINC000682093131 487908895 /nfs/dbraw/zinc/90/88/95/487908895.db2.gz LIRWOKGRJWSVBQ-ZDUSSCGKSA-N 1 2 238.331 0.627 20 30 BCEDLO C[C@H](C#N)CNC(=O)N[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000562264844 323014263 /nfs/dbraw/zinc/01/42/63/323014263.db2.gz NKIXQDLBSGWVSP-RKDXNWHRSA-N 1 2 247.302 0.726 20 30 BCEDLO C[C@H](C#N)CNC(=O)N[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000562264844 323014264 /nfs/dbraw/zinc/01/42/64/323014264.db2.gz NKIXQDLBSGWVSP-RKDXNWHRSA-N 1 2 247.302 0.726 20 30 BCEDLO CN(C(=O)Cn1cc[nH+]c1)C1(C#N)CCC1 ZINC000570447660 323059757 /nfs/dbraw/zinc/05/97/57/323059757.db2.gz DRGHGBCHXWLJAZ-UHFFFAOYSA-N 1 2 218.260 0.788 20 30 BCEDLO N#Cc1ccc(C[N@H+]2CCSC[C@@H]2CO)nc1 ZINC000570813494 323071270 /nfs/dbraw/zinc/07/12/70/323071270.db2.gz PMLIPOIRRBUABO-LBPRGKRZSA-N 1 2 249.339 0.863 20 30 BCEDLO N#Cc1ccc(C[N@@H+]2CCSC[C@@H]2CO)nc1 ZINC000570813494 323071271 /nfs/dbraw/zinc/07/12/71/323071271.db2.gz PMLIPOIRRBUABO-LBPRGKRZSA-N 1 2 249.339 0.863 20 30 BCEDLO Cn1c[nH+]cc1CC(=O)N1CC(C)(C#N)C1 ZINC000571236474 323139126 /nfs/dbraw/zinc/13/91/26/323139126.db2.gz VAWCNCWNIWYBSY-UHFFFAOYSA-N 1 2 218.260 0.335 20 30 BCEDLO C#CCNC(=O)NCc1cn2ccccc2[nH+]1 ZINC000048845257 323156084 /nfs/dbraw/zinc/15/60/84/323156084.db2.gz KHGHJSDGBCEDRL-UHFFFAOYSA-N 1 2 228.255 0.767 20 30 BCEDLO Cc1[nH+]c2ccccc2n1CC(=O)NCC#N ZINC000111254069 323157954 /nfs/dbraw/zinc/15/79/54/323157954.db2.gz VMYQVUIMSHNALE-UHFFFAOYSA-N 1 2 228.255 0.985 20 30 BCEDLO C=CCN(CC=C)C(=O)[C@@H](C)[NH+]1CCOCC1 ZINC000042245388 323245366 /nfs/dbraw/zinc/24/53/66/323245366.db2.gz JNFXHDOOWDKAAM-GFCCVEGCSA-N 1 2 238.331 0.908 20 30 BCEDLO CC1(C(N)=O)C[NH+](C[C@@H](C#N)CCC#N)C1 ZINC000571878109 323495967 /nfs/dbraw/zinc/49/59/67/323495967.db2.gz NVABRMLFDPFYNX-SECBINFHSA-N 1 2 220.276 0.237 20 30 BCEDLO C[C@H](C#N)C[N@H+](C)[C@@H]1CCCN(C)C1=O ZINC000537609848 324087330 /nfs/dbraw/zinc/08/73/30/324087330.db2.gz WBJMLYNUQIZAOO-NXEZZACHSA-N 1 2 209.293 0.699 20 30 BCEDLO C[C@H](C#N)C[N@@H+](C)[C@@H]1CCCN(C)C1=O ZINC000537609848 324087334 /nfs/dbraw/zinc/08/73/34/324087334.db2.gz WBJMLYNUQIZAOO-NXEZZACHSA-N 1 2 209.293 0.699 20 30 BCEDLO C[C@@H](C#N)C[N@H+](C)[C@H]1CCCN(C)C1=O ZINC000537609856 324087431 /nfs/dbraw/zinc/08/74/31/324087431.db2.gz WBJMLYNUQIZAOO-UWVGGRQHSA-N 1 2 209.293 0.699 20 30 BCEDLO C[C@@H](C#N)C[N@@H+](C)[C@H]1CCCN(C)C1=O ZINC000537609856 324087433 /nfs/dbraw/zinc/08/74/33/324087433.db2.gz WBJMLYNUQIZAOO-UWVGGRQHSA-N 1 2 209.293 0.699 20 30 BCEDLO C=CCCn1cc(C[N@@H+](C)C[C@H](C)O)nn1 ZINC000653559371 487966577 /nfs/dbraw/zinc/96/65/77/487966577.db2.gz ZHWWJJMKPITPRB-JTQLQIEISA-N 1 2 224.308 0.667 20 30 BCEDLO C=CCCn1cc(C[N@H+](C)C[C@H](C)O)nn1 ZINC000653559371 487966578 /nfs/dbraw/zinc/96/65/78/487966578.db2.gz ZHWWJJMKPITPRB-JTQLQIEISA-N 1 2 224.308 0.667 20 30 BCEDLO C=CCCn1cc(C[N@@H+](C)C[C@@H](C)O)nn1 ZINC000653559372 487966400 /nfs/dbraw/zinc/96/64/00/487966400.db2.gz ZHWWJJMKPITPRB-SNVBAGLBSA-N 1 2 224.308 0.667 20 30 BCEDLO C=CCCn1cc(C[N@H+](C)C[C@@H](C)O)nn1 ZINC000653559372 487966405 /nfs/dbraw/zinc/96/64/05/487966405.db2.gz ZHWWJJMKPITPRB-SNVBAGLBSA-N 1 2 224.308 0.667 20 30 BCEDLO C#CC[N@@H+](CCCOC)[C@H]1CCS(=O)(=O)C1 ZINC000071120336 325056352 /nfs/dbraw/zinc/05/63/52/325056352.db2.gz MSYSMMDZUWAHRQ-NSHDSACASA-N 1 2 245.344 0.145 20 30 BCEDLO C#CC[N@H+](CCCOC)[C@H]1CCS(=O)(=O)C1 ZINC000071120336 325056354 /nfs/dbraw/zinc/05/63/54/325056354.db2.gz MSYSMMDZUWAHRQ-NSHDSACASA-N 1 2 245.344 0.145 20 30 BCEDLO C[C@@H](C#N)CNC(=O)N(C)Cc1[nH+]ccn1C ZINC000542881617 325060336 /nfs/dbraw/zinc/06/03/36/325060336.db2.gz SPALTEMZDMJKFO-VIFPVBQESA-N 1 2 235.291 0.721 20 30 BCEDLO N#CCC[C@@H](C#N)C[N@@H+]1CCN2CCOC[C@@H]2C1 ZINC000544523981 325146261 /nfs/dbraw/zinc/14/62/61/325146261.db2.gz AZACZSWSNRMYGV-STQMWFEESA-N 1 2 248.330 0.446 20 30 BCEDLO N#CCC[C@@H](C#N)C[N@H+]1CCN2CCOC[C@@H]2C1 ZINC000544523981 325146263 /nfs/dbraw/zinc/14/62/63/325146263.db2.gz AZACZSWSNRMYGV-STQMWFEESA-N 1 2 248.330 0.446 20 30 BCEDLO C#CC[NH+](CC#C)CC(=O)NC(C1CC1)C1CC1 ZINC000072906783 325180172 /nfs/dbraw/zinc/18/01/72/325180172.db2.gz GORSVCCMKCTLCC-UHFFFAOYSA-N 1 2 244.338 0.860 20 30 BCEDLO CC#CC[NH2+][C@H](C(N)=O)c1ccc(C#N)cc1 ZINC000135261338 325404101 /nfs/dbraw/zinc/40/41/01/325404101.db2.gz YNNJAOAYKKVBNO-LBPRGKRZSA-N 1 2 227.267 0.698 20 30 BCEDLO CC(C)OCC(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000567276567 326154359 /nfs/dbraw/zinc/15/43/59/326154359.db2.gz NRUOQHXZWSMFDT-LLVKDONJSA-N 1 2 227.308 0.371 20 30 BCEDLO CC1(C)C[NH+](CC(=O)N2CCO[C@@H](C#N)C2)C1 ZINC000567364933 326174841 /nfs/dbraw/zinc/17/48/41/326174841.db2.gz YZGRKRDKZAMNOY-JTQLQIEISA-N 1 2 237.303 0.079 20 30 BCEDLO N#CCNC(=O)C[N@@H+]1CCOC[C@@H]1C1CCC1 ZINC000567383032 326180250 /nfs/dbraw/zinc/18/02/50/326180250.db2.gz ICPXFXGXSDOIGE-LLVKDONJSA-N 1 2 237.303 0.127 20 30 BCEDLO N#CCNC(=O)C[N@H+]1CCOC[C@@H]1C1CCC1 ZINC000567383032 326180252 /nfs/dbraw/zinc/18/02/52/326180252.db2.gz ICPXFXGXSDOIGE-LLVKDONJSA-N 1 2 237.303 0.127 20 30 BCEDLO Cn1c[nH+]cc1CCNC(=O)c1cc(C#N)c[nH]1 ZINC000155608668 326203408 /nfs/dbraw/zinc/20/34/08/326203408.db2.gz LFAICYOZUITCOS-UHFFFAOYSA-N 1 2 243.270 0.592 20 30 BCEDLO C#CC[N@@H+](Cc1nc(N)nc(N)n1)C1CCCC1 ZINC000155912511 326214859 /nfs/dbraw/zinc/21/48/59/326214859.db2.gz HUEUETCEAKJERW-UHFFFAOYSA-N 1 2 246.318 0.414 20 30 BCEDLO C#CC[N@H+](Cc1nc(N)nc(N)n1)C1CCCC1 ZINC000155912511 326214861 /nfs/dbraw/zinc/21/48/61/326214861.db2.gz HUEUETCEAKJERW-UHFFFAOYSA-N 1 2 246.318 0.414 20 30 BCEDLO N#Cc1ccc(C(=O)NCCn2cc[nH+]c2)[nH]1 ZINC000157713359 326291625 /nfs/dbraw/zinc/29/16/25/326291625.db2.gz CNHYLHIKWXZEQG-UHFFFAOYSA-N 1 2 229.243 0.513 20 30 BCEDLO Cc1cnn(C)c1C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000567995210 326293956 /nfs/dbraw/zinc/29/39/56/326293956.db2.gz DWGOKQJEINRRND-GFCCVEGCSA-N 1 2 249.318 0.302 20 30 BCEDLO CO[C@@H]1COC[C@H]1[NH2+]Cc1nc(C#N)cs1 ZINC000569220029 326395619 /nfs/dbraw/zinc/39/56/19/326395619.db2.gz HHRSRTJBVUDXJY-RKDXNWHRSA-N 1 2 239.300 0.518 20 30 BCEDLO C=C[C@@H](O)C(=O)NCc1[nH+]ccn1CC(C)C ZINC000669147477 488030777 /nfs/dbraw/zinc/03/07/77/488030777.db2.gz YBKBYIJMVLYUFK-SNVBAGLBSA-N 1 2 237.303 0.702 20 30 BCEDLO C#CC[NH+]1CCN(CN2CC(C)(C)CC2=O)CC1 ZINC000491508036 488033543 /nfs/dbraw/zinc/03/35/43/488033543.db2.gz YDZLUQZXNAVMBU-UHFFFAOYSA-N 1 2 249.358 0.453 20 30 BCEDLO COCC#CC[N@H+](C)[C@H](C)CS(C)(=O)=O ZINC000677818165 488130432 /nfs/dbraw/zinc/13/04/32/488130432.db2.gz VXQKIPUYLHNALT-SNVBAGLBSA-N 1 2 233.333 0.001 20 30 BCEDLO COCC#CC[N@@H+](C)[C@H](C)CS(C)(=O)=O ZINC000677818165 488130437 /nfs/dbraw/zinc/13/04/37/488130437.db2.gz VXQKIPUYLHNALT-SNVBAGLBSA-N 1 2 233.333 0.001 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@H+](C)Cc1cn[nH]c1 ZINC000673927702 487484015 /nfs/dbraw/zinc/48/40/15/487484015.db2.gz NEDSBOQXRYOAEO-SECBINFHSA-N 1 2 222.292 0.532 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@@H+](C)Cc1cn[nH]c1 ZINC000673927702 487484020 /nfs/dbraw/zinc/48/40/20/487484020.db2.gz NEDSBOQXRYOAEO-SECBINFHSA-N 1 2 222.292 0.532 20 30 BCEDLO COCC#CC[N@@H+]1CC(=O)N[C@H]2CCCC[C@@H]21 ZINC000677820559 487519893 /nfs/dbraw/zinc/51/98/93/487519893.db2.gz QLGHEMUYEDNXKT-RYUDHWBXSA-N 1 2 236.315 0.379 20 30 BCEDLO COCC#CC[N@H+]1CC(=O)N[C@H]2CCCC[C@@H]21 ZINC000677820559 487519896 /nfs/dbraw/zinc/51/98/96/487519896.db2.gz QLGHEMUYEDNXKT-RYUDHWBXSA-N 1 2 236.315 0.379 20 30 BCEDLO C=CCOCCNC(=O)CCc1[nH]cc[nH+]1 ZINC000673059698 488273065 /nfs/dbraw/zinc/27/30/65/488273065.db2.gz VSPXDHAKYCWTPZ-UHFFFAOYSA-N 1 2 223.276 0.661 20 30 BCEDLO CCC#C[C@H](C)[N@@H+]1CCN2C(=O)NC(=O)[C@H]2C1 ZINC000679319764 488334861 /nfs/dbraw/zinc/33/48/61/488334861.db2.gz DCUCSQSMMAEWGU-VHSXEESVSA-N 1 2 235.287 0.024 20 30 BCEDLO CCC#C[C@H](C)[N@H+]1CCN2C(=O)NC(=O)[C@H]2C1 ZINC000679319764 488334862 /nfs/dbraw/zinc/33/48/62/488334862.db2.gz DCUCSQSMMAEWGU-VHSXEESVSA-N 1 2 235.287 0.024 20 30 BCEDLO C=C[C@](C)(O)C(=O)Nc1cc[nH+]cc1C ZINC000668419596 491115313 /nfs/dbraw/zinc/11/53/13/491115313.db2.gz HQCJISRSPJAGJG-NSHDSACASA-N 1 2 206.245 0.687 20 30 BCEDLO CC[N@H+](CC#CCOC)[C@@H](C)CS(C)(=O)=O ZINC000677817354 491138579 /nfs/dbraw/zinc/13/85/79/491138579.db2.gz KJMCPTFSCCAHMJ-NSHDSACASA-N 1 2 247.360 0.391 20 30 BCEDLO CC[N@@H+](CC#CCOC)[C@@H](C)CS(C)(=O)=O ZINC000677817354 491138580 /nfs/dbraw/zinc/13/85/80/491138580.db2.gz KJMCPTFSCCAHMJ-NSHDSACASA-N 1 2 247.360 0.391 20 30 BCEDLO COC(=O)N1CC([NH2+]C[C@H](C#N)CCC#N)C1 ZINC000496894446 533929741 /nfs/dbraw/zinc/92/97/41/533929741.db2.gz UVIUYWRAQSHSGH-VIFPVBQESA-N 1 2 236.275 0.470 20 30 BCEDLO COC(=O)N1CC([NH2+]C[C@@H](C#N)CCC#N)C1 ZINC000496894445 533929929 /nfs/dbraw/zinc/92/99/29/533929929.db2.gz UVIUYWRAQSHSGH-SECBINFHSA-N 1 2 236.275 0.470 20 30 BCEDLO C=CCCC[N@@H+](C)Cn1nc(COC)oc1=O ZINC000119719161 582800053 /nfs/dbraw/zinc/80/00/53/582800053.db2.gz VDDWJSVZEHKUBI-UHFFFAOYSA-N 1 2 241.291 0.838 20 30 BCEDLO C=CCCC[N@H+](C)Cn1nc(COC)oc1=O ZINC000119719161 582800054 /nfs/dbraw/zinc/80/00/54/582800054.db2.gz VDDWJSVZEHKUBI-UHFFFAOYSA-N 1 2 241.291 0.838 20 30 BCEDLO C=C(Cl)C[N@@H+]1CC[C@@H]2OCC(=O)N[C@@H]2C1 ZINC000377389206 534439367 /nfs/dbraw/zinc/43/93/67/534439367.db2.gz GNLJKHWKTTUABN-BDAKNGLRSA-N 1 2 230.695 0.328 20 30 BCEDLO C=C(Cl)C[N@H+]1CC[C@@H]2OCC(=O)N[C@@H]2C1 ZINC000377389206 534439374 /nfs/dbraw/zinc/43/93/74/534439374.db2.gz GNLJKHWKTTUABN-BDAKNGLRSA-N 1 2 230.695 0.328 20 30 BCEDLO CC#CCCNC(=O)NCc1c[nH+]cn1C ZINC000359153376 534701540 /nfs/dbraw/zinc/70/15/40/534701540.db2.gz YJDVDMNULTVSNQ-UHFFFAOYSA-N 1 2 220.276 0.633 20 30 BCEDLO CC#CC[N@@H+]1CCN(CC)C(=O)[C@@H]1CC ZINC000495211009 526364070 /nfs/dbraw/zinc/36/40/70/526364070.db2.gz LTCZHGIUVRNPTK-NSHDSACASA-N 1 2 208.305 0.952 20 30 BCEDLO CC#CC[N@H+]1CCN(CC)C(=O)[C@@H]1CC ZINC000495211009 526364073 /nfs/dbraw/zinc/36/40/73/526364073.db2.gz LTCZHGIUVRNPTK-NSHDSACASA-N 1 2 208.305 0.952 20 30 BCEDLO C[N@@H+]1CCO[C@H](CNC(=O)C[C@@H]2CCOC2)C1 ZINC000329772920 536442506 /nfs/dbraw/zinc/44/25/06/536442506.db2.gz HUUTVXTYAIYXLT-WDEREUQCSA-N 1 2 242.319 0.700 20 30 BCEDLO C[N@H+]1CCO[C@H](CNC(=O)C[C@@H]2CCOC2)C1 ZINC000329772920 536442507 /nfs/dbraw/zinc/44/25/07/536442507.db2.gz HUUTVXTYAIYXLT-WDEREUQCSA-N 1 2 242.319 0.700 20 30 BCEDLO C#CCC[C@@H](O)CNC(=O)/C=C/c1[nH]cc[nH+]1 ZINC000493560765 526752011 /nfs/dbraw/zinc/75/20/11/526752011.db2.gz STYHYLUZTGEBRD-BRAIEQGRSA-N 1 2 233.271 0.313 20 30 BCEDLO C=CC[C@@H](CO)NC(=O)C=Cc1c[nH]c[nH+]1 ZINC000492816172 527084152 /nfs/dbraw/zinc/08/41/52/527084152.db2.gz ZIGLDKCYYZIZQM-LWTINBJPSA-N 1 2 221.260 0.476 20 30 BCEDLO C#C[C@@H](CC)NC(=O)[C@H]1CCc2c[nH+]cn2C1 ZINC000491712330 527242408 /nfs/dbraw/zinc/24/24/08/527242408.db2.gz WXIRCAMMFQMBGK-QWRGUYRKSA-N 1 2 231.299 0.974 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CCc1ccccn1 ZINC000491743188 527310918 /nfs/dbraw/zinc/31/09/18/527310918.db2.gz MJZUHSOVENLKPS-CYBMUJFWSA-N 1 2 216.284 0.958 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CCc1ccccn1 ZINC000491743188 527310920 /nfs/dbraw/zinc/31/09/20/527310920.db2.gz MJZUHSOVENLKPS-CYBMUJFWSA-N 1 2 216.284 0.958 20 30 BCEDLO C#C[C@H](CC)NC(=O)[C@H]1CCc2c[nH+]cn2C1 ZINC000491712332 527359149 /nfs/dbraw/zinc/35/91/49/527359149.db2.gz WXIRCAMMFQMBGK-WDEREUQCSA-N 1 2 231.299 0.974 20 30 BCEDLO C#C[C@H](CCC)NC(=O)Cn1cc[nH+]c1 ZINC000308892562 527368163 /nfs/dbraw/zinc/36/81/63/527368163.db2.gz YJMJCTQJDSPAMT-SNVBAGLBSA-N 1 2 205.261 0.801 20 30 BCEDLO C#C[C@H]1COCCN1C(=O)C=Cc1c[nH]c[nH+]1 ZINC000491639198 527414240 /nfs/dbraw/zinc/41/42/40/527414240.db2.gz WUHHKJUOVMSWJE-UFFNRZRYSA-N 1 2 231.255 0.284 20 30 BCEDLO C=CCC[C@H](CO)NC(=O)/C=C/c1[nH]cc[nH+]1 ZINC000493327266 527468205 /nfs/dbraw/zinc/46/82/05/527468205.db2.gz UNHUBNLIYXYGSI-BRAIEQGRSA-N 1 2 235.287 0.866 20 30 BCEDLO CCO/C=C/C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000493192920 528497422 /nfs/dbraw/zinc/49/74/22/528497422.db2.gz WVBCCCMNWOMJHK-XUIVZRPNSA-N 1 2 225.292 0.497 20 30 BCEDLO CC[C@@H](NC(=O)c1cnnn1C)c1[nH]cc[nH+]1 ZINC000330392085 535390691 /nfs/dbraw/zinc/39/06/91/535390691.db2.gz PNMBYMFZNFWNGN-SSDOTTSWSA-N 1 2 234.263 0.994 20 30 BCEDLO CCN1CC[N@H+](CCCC#N)[C@H](C)C1=O ZINC000361851299 535687185 /nfs/dbraw/zinc/68/71/85/535687185.db2.gz NPTDHTMJTSJXFU-SNVBAGLBSA-N 1 2 209.293 0.843 20 30 BCEDLO CCN1CC[N@@H+](CCCC#N)[C@H](C)C1=O ZINC000361851299 535687186 /nfs/dbraw/zinc/68/71/86/535687186.db2.gz NPTDHTMJTSJXFU-SNVBAGLBSA-N 1 2 209.293 0.843 20 30 BCEDLO CCN1CC[N@@H+]([C@@H]2CC[C@H](C#N)C2)CC1=O ZINC000335928674 535736539 /nfs/dbraw/zinc/73/65/39/535736539.db2.gz BBNKLROGIKYPQY-WDEREUQCSA-N 1 2 221.304 0.843 20 30 BCEDLO CCN1CC[N@H+]([C@@H]2CC[C@H](C#N)C2)CC1=O ZINC000335928674 535736544 /nfs/dbraw/zinc/73/65/44/535736544.db2.gz BBNKLROGIKYPQY-WDEREUQCSA-N 1 2 221.304 0.843 20 30 BCEDLO CCC#C[C@H](C)[NH+]1CCN(CCO)CC1 ZINC000677047968 566297061 /nfs/dbraw/zinc/29/70/61/566297061.db2.gz LZPWDCSLTWOPJN-LBPRGKRZSA-N 1 2 210.321 0.398 20 30 BCEDLO C#CCOCCNc1nc(N)[nH+]c(C2CC2)n1 ZINC000893144648 583056844 /nfs/dbraw/zinc/05/68/44/583056844.db2.gz SIZFUQXHZRNAGP-UHFFFAOYSA-N 1 2 233.275 0.393 20 30 BCEDLO C#CCOCCNc1nc(N)nc(C2CC2)[nH+]1 ZINC000893144648 583056848 /nfs/dbraw/zinc/05/68/48/583056848.db2.gz SIZFUQXHZRNAGP-UHFFFAOYSA-N 1 2 233.275 0.393 20 30 BCEDLO COCCON=Cc1c[nH+]c2n1CCC2 ZINC000853315362 588731357 /nfs/dbraw/zinc/73/13/57/588731357.db2.gz TYSNUYOLCCNZIF-UHFFFAOYSA-N 1 2 209.249 0.826 20 30 BCEDLO Cc1[nH+]cc(C=NNC[C@H](C)C#N)n1C ZINC000853324053 588732960 /nfs/dbraw/zinc/73/29/60/588732960.db2.gz TWWQBSPMZWVLQU-MRVPVSSYSA-N 1 2 205.265 0.812 20 30 BCEDLO COC[C@H](C)NN=Cc1c[nH+]c(C)n1C ZINC000853329433 588733518 /nfs/dbraw/zinc/73/35/18/588733518.db2.gz JWIHZLWGPXYLCK-QMMMGPOBSA-N 1 2 210.281 0.687 20 30 BCEDLO C(=NN[C@H]1CCCOC1)c1c[nH+]c2n1CCC2 ZINC000853335704 588734523 /nfs/dbraw/zinc/73/45/23/588734523.db2.gz CYCJWIBFCYMNKQ-JTQLQIEISA-N 1 2 234.303 0.932 20 30 BCEDLO C[C@H](O)CNN=Cc1c[nH+]c2n1CCC2 ZINC000853351112 588736990 /nfs/dbraw/zinc/73/69/90/588736990.db2.gz VTHKUIRRETXJSH-QMMMGPOBSA-N 1 2 208.265 0.134 20 30 BCEDLO Cc1[nH+]cc(C=NN[C@@H]2CCC[C@H]2O)n1C ZINC000853358826 588738255 /nfs/dbraw/zinc/73/82/55/588738255.db2.gz FSZRPLNNSHLYKB-GHMZBOCLSA-N 1 2 222.292 0.565 20 30 BCEDLO N#Cc1cccn(C[N@@H+]2CCC3(COC3)C2)c1=O ZINC000853596927 588750363 /nfs/dbraw/zinc/75/03/63/588750363.db2.gz CFOGWJJHDYNVNH-UHFFFAOYSA-N 1 2 245.282 0.400 20 30 BCEDLO N#Cc1cccn(C[N@H+]2CCC3(COC3)C2)c1=O ZINC000853596927 588750364 /nfs/dbraw/zinc/75/03/64/588750364.db2.gz CFOGWJJHDYNVNH-UHFFFAOYSA-N 1 2 245.282 0.400 20 30 BCEDLO C#CCC[N@@H+](CCOC)Cn1ccsc1=O ZINC000853621137 588750463 /nfs/dbraw/zinc/75/04/63/588750463.db2.gz QPJKZWHGSVEGOK-UHFFFAOYSA-N 1 2 240.328 0.839 20 30 BCEDLO C#CCC[N@H+](CCOC)Cn1ccsc1=O ZINC000853621137 588750464 /nfs/dbraw/zinc/75/04/64/588750464.db2.gz QPJKZWHGSVEGOK-UHFFFAOYSA-N 1 2 240.328 0.839 20 30 BCEDLO C=CCONC(=O)N(C)Cc1c[nH+]c[nH]1 ZINC000854117312 588774995 /nfs/dbraw/zinc/77/49/95/588774995.db2.gz ASXDXMZBBFJTFQ-UHFFFAOYSA-N 1 2 210.237 0.669 20 30 BCEDLO C=CCONC(=O)N(C)Cc1c[nH]c[nH+]1 ZINC000854117312 588774996 /nfs/dbraw/zinc/77/49/96/588774996.db2.gz ASXDXMZBBFJTFQ-UHFFFAOYSA-N 1 2 210.237 0.669 20 30 BCEDLO C#CC[C@H](CO)NC(=O)[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000854543175 588792513 /nfs/dbraw/zinc/79/25/13/588792513.db2.gz VIVOKPDKTVJRIL-VHSXEESVSA-N 1 2 247.298 0.015 20 30 BCEDLO C#CC[C@H](CO)NC(=O)[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000854543175 588792514 /nfs/dbraw/zinc/79/25/14/588792514.db2.gz VIVOKPDKTVJRIL-VHSXEESVSA-N 1 2 247.298 0.015 20 30 BCEDLO C#C[C@](C)(CC)NC(=O)Cc1c[nH+]cn1C ZINC000854702393 588803528 /nfs/dbraw/zinc/80/35/28/588803528.db2.gz OTYDBNVYYQEVJT-GFCCVEGCSA-N 1 2 219.288 0.881 20 30 BCEDLO C#C[C@@](C)(CC)NC(=O)Cc1[nH]cc[nH+]1 ZINC000854703747 588803770 /nfs/dbraw/zinc/80/37/70/588803770.db2.gz CRWTUMGCAXAFEU-NSHDSACASA-N 1 2 205.261 0.870 20 30 BCEDLO C#C[C@H]1CCCN(C(=O)Cc2[nH]cc[nH+]2)C1 ZINC000855048699 588821736 /nfs/dbraw/zinc/82/17/36/588821736.db2.gz YDAJVWIYDKIKOG-JTQLQIEISA-N 1 2 217.272 0.824 20 30 BCEDLO C#CCNC(=O)C[NH+]1Cc2ccccc2C1 ZINC000113200381 588827328 /nfs/dbraw/zinc/82/73/28/588827328.db2.gz YYBJVVYOKCRKDR-UHFFFAOYSA-N 1 2 214.268 0.752 20 30 BCEDLO C=CC[C@H]1CCN1C(=O)[C@@H]1COCC[N@H+]1CC ZINC000890555306 582475120 /nfs/dbraw/zinc/47/51/20/582475120.db2.gz HRTPZDVBDNTLFV-RYUDHWBXSA-N 1 2 238.331 0.884 20 30 BCEDLO C=CC[C@H]1CCN1C(=O)[C@@H]1COCC[N@@H+]1CC ZINC000890555306 582475122 /nfs/dbraw/zinc/47/51/22/582475122.db2.gz HRTPZDVBDNTLFV-RYUDHWBXSA-N 1 2 238.331 0.884 20 30 BCEDLO C#CCSCC(=O)NCc1c[nH+]cn1C ZINC000890991319 582594895 /nfs/dbraw/zinc/59/48/95/582594895.db2.gz WUSUJKSVRUCPAD-UHFFFAOYSA-N 1 2 223.301 0.403 20 30 BCEDLO C[C@H](C#N)N(C(=O)Cc1[nH]cc[nH+]1)C1CC1 ZINC000855586282 588839991 /nfs/dbraw/zinc/83/99/91/588839991.db2.gz KTGZRSSMTKGODV-MRVPVSSYSA-N 1 2 218.260 0.855 20 30 BCEDLO C=CC(C)(C)NC(=O)[C@@H](C)[NH+]1CCN(C)CC1 ZINC000891269773 582648911 /nfs/dbraw/zinc/64/89/11/582648911.db2.gz QDBRUNGACLLBMZ-LLVKDONJSA-N 1 2 239.363 0.703 20 30 BCEDLO C#CCONC(=O)[C@@H]1C[C@H]1c1c[nH+]cn1C ZINC000855607228 588841488 /nfs/dbraw/zinc/84/14/88/588841488.db2.gz ZXXWZOQWPMXHGW-RKDXNWHRSA-N 1 2 219.244 0.205 20 30 BCEDLO C[N@H+](Cc1csc(C#N)c1)[C@@H]1CCNC1=O ZINC000892242335 582812019 /nfs/dbraw/zinc/81/20/19/582812019.db2.gz QTQTZMIZRNUDEC-SNVBAGLBSA-N 1 2 235.312 0.940 20 30 BCEDLO C[N@@H+](Cc1csc(C#N)c1)[C@@H]1CCNC1=O ZINC000892242335 582812021 /nfs/dbraw/zinc/81/20/21/582812021.db2.gz QTQTZMIZRNUDEC-SNVBAGLBSA-N 1 2 235.312 0.940 20 30 BCEDLO O=C(NO)[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000782173315 582869722 /nfs/dbraw/zinc/86/97/22/582869722.db2.gz ORIXWPUCIAPBFD-LLVKDONJSA-N 1 2 236.271 0.393 20 30 BCEDLO O=C(NO)[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000782173315 582869725 /nfs/dbraw/zinc/86/97/25/582869725.db2.gz ORIXWPUCIAPBFD-LLVKDONJSA-N 1 2 236.271 0.393 20 30 BCEDLO C#C[C@@H](NC(=O)Cc1[nH]cc[nH+]1)C1CCOCC1 ZINC000856101792 588860454 /nfs/dbraw/zinc/86/04/54/588860454.db2.gz ZEAHAGWHOLMPIE-LLVKDONJSA-N 1 2 247.298 0.497 20 30 BCEDLO Cc1nnc(N=NCc2[nH]c(C)c(C)[nH+]2)n1C ZINC000853431188 583053813 /nfs/dbraw/zinc/05/38/13/583053813.db2.gz RWVAAXGSCSTUJM-UHFFFAOYSA-N 1 2 233.279 0.909 20 30 BCEDLO CNS(=O)(=O)CC[N@H+](CCC#N)CC(C)C ZINC000856726894 588875283 /nfs/dbraw/zinc/87/52/83/588875283.db2.gz SKIPEHIQSHEXQY-UHFFFAOYSA-N 1 2 247.364 0.407 20 30 BCEDLO CNS(=O)(=O)CC[N@@H+](CCC#N)CC(C)C ZINC000856726894 588875284 /nfs/dbraw/zinc/87/52/84/588875284.db2.gz SKIPEHIQSHEXQY-UHFFFAOYSA-N 1 2 247.364 0.407 20 30 BCEDLO C#CC[C@@H](CO)NC(=O)C(C)(C)c1c[nH]c[nH+]1 ZINC000854542194 583088206 /nfs/dbraw/zinc/08/82/06/583088206.db2.gz MSFFTTOAEIJSGZ-VIFPVBQESA-N 1 2 235.287 0.188 20 30 BCEDLO C#CCCCNC(=O)NCc1cn(C)c[nH+]1 ZINC000893302312 583095037 /nfs/dbraw/zinc/09/50/37/583095037.db2.gz CUWOCTBKTWFSRF-UHFFFAOYSA-N 1 2 220.276 0.633 20 30 BCEDLO C#CCONC(=O)[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000855606919 583109137 /nfs/dbraw/zinc/10/91/37/583109137.db2.gz RPJOMLXGCJTHPI-MRVPVSSYSA-N 1 2 219.244 0.196 20 30 BCEDLO C#CCONC(=O)[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000855606919 583109139 /nfs/dbraw/zinc/10/91/39/583109139.db2.gz RPJOMLXGCJTHPI-MRVPVSSYSA-N 1 2 219.244 0.196 20 30 BCEDLO C#CC[NH2+][C@H]1CS(=O)(=O)Cc2ccccc21 ZINC000856789635 588878018 /nfs/dbraw/zinc/87/80/18/588878018.db2.gz MEHRUDVYCFMGFZ-LBPRGKRZSA-N 1 2 235.308 0.879 20 30 BCEDLO CC[N@H+](CC(N)=O)Cc1csc(C#N)c1 ZINC000893965449 583262440 /nfs/dbraw/zinc/26/24/40/583262440.db2.gz QFUCPLBKHWCFBX-UHFFFAOYSA-N 1 2 223.301 0.927 20 30 BCEDLO CC[N@@H+](CC(N)=O)Cc1csc(C#N)c1 ZINC000893965449 583262441 /nfs/dbraw/zinc/26/24/41/583262441.db2.gz QFUCPLBKHWCFBX-UHFFFAOYSA-N 1 2 223.301 0.927 20 30 BCEDLO C=CC[C@H]([NH2+][C@@H](CCO)C1CC1)C(=O)OC ZINC000878419156 583373307 /nfs/dbraw/zinc/37/33/07/583373307.db2.gz FLTANFWCNJWKEV-QWRGUYRKSA-N 1 2 227.304 0.855 20 30 BCEDLO C[C@@H](O)c1cccc(N2CC[C@@](O)(CC#N)C2)[nH+]1 ZINC000894350357 583432917 /nfs/dbraw/zinc/43/29/17/583432917.db2.gz PFSGWFOLOHWYBP-MFKMUULPSA-N 1 2 247.298 0.990 20 30 BCEDLO C#CC[C@@H](COC)Nc1cc(NC)[nH+]cn1 ZINC000894829656 583527402 /nfs/dbraw/zinc/52/74/02/583527402.db2.gz COYDUEWYKYKWCC-VIFPVBQESA-N 1 2 220.276 0.969 20 30 BCEDLO C#CC[C@@H](COC)Nc1cc(NC)nc[nH+]1 ZINC000894829656 583527403 /nfs/dbraw/zinc/52/74/03/583527403.db2.gz COYDUEWYKYKWCC-VIFPVBQESA-N 1 2 220.276 0.969 20 30 BCEDLO C#C[C@@H](CC)NC(=O)NCc1cn(C)c[nH+]1 ZINC000894932907 583556182 /nfs/dbraw/zinc/55/61/82/583556182.db2.gz ODTRAVLCNKZRQU-VIFPVBQESA-N 1 2 220.276 0.631 20 30 BCEDLO COC(=O)[C@@](C)(CO)[NH2+]C[C@@H](C)CCC#N ZINC000894972004 583561001 /nfs/dbraw/zinc/56/10/01/583561001.db2.gz KZTHWYUYFUGOQJ-GXSJLCMTSA-N 1 2 228.292 0.440 20 30 BCEDLO C#C[C@@H](NC(=O)CCc1c[nH+]c[nH]1)[C@H]1CCCO1 ZINC000793855890 583591147 /nfs/dbraw/zinc/59/11/47/583591147.db2.gz MJFOJYSNTDKVOE-VXGBXAGGSA-N 1 2 247.298 0.639 20 30 BCEDLO C#C[C@@H](NC(=O)CCc1c[nH]c[nH+]1)[C@H]1CCCO1 ZINC000793855890 583591150 /nfs/dbraw/zinc/59/11/50/583591150.db2.gz MJFOJYSNTDKVOE-VXGBXAGGSA-N 1 2 247.298 0.639 20 30 BCEDLO Cc1cn[nH]c1C[NH2+][C@H]1CCCN(O)C1=O ZINC000895159308 583609101 /nfs/dbraw/zinc/60/91/01/583609101.db2.gz DOJUCCKOCUZGMX-QMMMGPOBSA-N 1 2 224.264 0.188 20 30 BCEDLO Cc1c[nH]nc1C[NH2+][C@H]1CCCN(O)C1=O ZINC000895159308 583609103 /nfs/dbraw/zinc/60/91/03/583609103.db2.gz DOJUCCKOCUZGMX-QMMMGPOBSA-N 1 2 224.264 0.188 20 30 BCEDLO O=C1[C@H]([NH2+]Cc2cocn2)CCCN1O ZINC000895158940 583609146 /nfs/dbraw/zinc/60/91/46/583609146.db2.gz AABPWIPELCDKHY-MRVPVSSYSA-N 1 2 211.221 0.144 20 30 BCEDLO C#CCC[NH+]1CCN(C(=O)c2ccn(C)n2)CC1 ZINC000727381665 583635833 /nfs/dbraw/zinc/63/58/33/583635833.db2.gz LBPJYDAGHVEFOJ-UHFFFAOYSA-N 1 2 246.314 0.201 20 30 BCEDLO N#Cc1ccc(C(=O)N[C@H]2Cc3c[nH+]cn3C2)o1 ZINC000857885812 588920573 /nfs/dbraw/zinc/92/05/73/588920573.db2.gz PLDJURLAYSIWEJ-QMMMGPOBSA-N 1 2 242.238 0.702 20 30 BCEDLO C=C[C@H](C)ONC(=O)NCc1cn(C)c[nH+]1 ZINC000895578488 583694695 /nfs/dbraw/zinc/69/46/95/583694695.db2.gz LGUOSKIROHPJMK-QMMMGPOBSA-N 1 2 224.264 0.725 20 30 BCEDLO C#C[C@H](C)NC(=O)NCc1cn(C)c[nH+]1 ZINC000895679055 583705168 /nfs/dbraw/zinc/70/51/68/583705168.db2.gz LKZVFZXTXXFQHR-QMMMGPOBSA-N 1 2 206.249 0.241 20 30 BCEDLO N#C[C@@H]1CCC[C@H]([NH2+][C@H]2CCOC2=O)C1 ZINC000895805015 583732090 /nfs/dbraw/zinc/73/20/90/583732090.db2.gz YURQSCBRGBSERU-UTLUCORTSA-N 1 2 208.261 0.974 20 30 BCEDLO CON=CC(=O)N[C@H]1CCn2c[nH+]cc21 ZINC000857977627 588926577 /nfs/dbraw/zinc/92/65/77/588926577.db2.gz GHRFSCYOVSEPNC-ZETCQYMHSA-N 1 2 208.221 0.076 20 30 BCEDLO C=CCCn1cc(C[NH+]2CC(COC)C2)nn1 ZINC000895974274 583756727 /nfs/dbraw/zinc/75/67/27/583756727.db2.gz DGFZLELSBUMRQC-UHFFFAOYSA-N 1 2 236.319 0.932 20 30 BCEDLO C#CC1(O)CN(c2cc(C)[nH+]c(CC)n2)C1 ZINC000897341488 583925332 /nfs/dbraw/zinc/92/53/32/583925332.db2.gz GKIQBZQRWXCHAI-UHFFFAOYSA-N 1 2 217.272 0.532 20 30 BCEDLO C#CC1(O)CN(c2[nH+]cnc3[nH]c(Cl)cc32)C1 ZINC000897342136 583925908 /nfs/dbraw/zinc/92/59/08/583925908.db2.gz SCDUITJHYNOUDJ-UHFFFAOYSA-N 1 2 248.673 0.747 20 30 BCEDLO C#CCOCCNC(=O)C(C)(C)n1c[nH+]c(C)c1 ZINC000897373415 583944105 /nfs/dbraw/zinc/94/41/05/583944105.db2.gz QJNRAEKJZSWELN-UHFFFAOYSA-N 1 2 249.314 0.693 20 30 BCEDLO C#CC[C@H](COC)NC(=O)CCc1c[nH+]c[nH]1 ZINC000863804110 583997168 /nfs/dbraw/zinc/99/71/68/583997168.db2.gz LBLCSJZTTARRNB-LLVKDONJSA-N 1 2 235.287 0.497 20 30 BCEDLO C#CC[C@H](COC)NC(=O)CCc1c[nH]c[nH+]1 ZINC000863804110 583997170 /nfs/dbraw/zinc/99/71/70/583997170.db2.gz LBLCSJZTTARRNB-LLVKDONJSA-N 1 2 235.287 0.497 20 30 BCEDLO Cc1cn(C(C)(C)C(=O)NCCC#N)c[nH+]1 ZINC000897591599 584023199 /nfs/dbraw/zinc/02/31/99/584023199.db2.gz OWAOXSMSCDDSHC-UHFFFAOYSA-N 1 2 220.276 0.957 20 30 BCEDLO C#CCSCC(=O)NOC1CC[NH+](C)CC1 ZINC000897675070 584035363 /nfs/dbraw/zinc/03/53/63/584035363.db2.gz QAIZHDPFWROFTD-UHFFFAOYSA-N 1 2 242.344 0.495 20 30 BCEDLO C#CCSCC(=O)NCc1[nH+]ccn1CC ZINC000897891215 584057926 /nfs/dbraw/zinc/05/79/26/584057926.db2.gz SQFGBTMNGWKNRL-UHFFFAOYSA-N 1 2 237.328 0.886 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)Nc1cn[nH]c1 ZINC000730105034 584123704 /nfs/dbraw/zinc/12/37/04/584123704.db2.gz ZQABBFHELLZAPS-JTQLQIEISA-N 1 2 218.260 0.446 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1cn[nH]c1 ZINC000730105034 584123705 /nfs/dbraw/zinc/12/37/05/584123705.db2.gz ZQABBFHELLZAPS-JTQLQIEISA-N 1 2 218.260 0.446 20 30 BCEDLO C=C(C)[C@@H](CO)[N@@H+]1CCO[C@@H](C(F)F)C1 ZINC000801565190 584127760 /nfs/dbraw/zinc/12/77/60/584127760.db2.gz YRTSKCVKNQJSGD-RKDXNWHRSA-N 1 2 221.247 0.889 20 30 BCEDLO C=C(C)[C@@H](CO)[N@H+]1CCO[C@@H](C(F)F)C1 ZINC000801565190 584127762 /nfs/dbraw/zinc/12/77/62/584127762.db2.gz YRTSKCVKNQJSGD-RKDXNWHRSA-N 1 2 221.247 0.889 20 30 BCEDLO C=C(C)[C@H](CO)[N@@H+]1CCO[C@@H](C(F)F)C1 ZINC000801565186 584127791 /nfs/dbraw/zinc/12/77/91/584127791.db2.gz YRTSKCVKNQJSGD-DTWKUNHWSA-N 1 2 221.247 0.889 20 30 BCEDLO C=C(C)[C@H](CO)[N@H+]1CCO[C@@H](C(F)F)C1 ZINC000801565186 584127792 /nfs/dbraw/zinc/12/77/92/584127792.db2.gz YRTSKCVKNQJSGD-DTWKUNHWSA-N 1 2 221.247 0.889 20 30 BCEDLO C[C@@H](C#N)C(=O)N[C@@H]1CCC[N@H+](CCF)C1 ZINC000898494302 584139740 /nfs/dbraw/zinc/13/97/40/584139740.db2.gz KAIMVNFBGZYYSU-VHSXEESVSA-N 1 2 227.283 0.696 20 30 BCEDLO C[C@@H](C#N)C(=O)N[C@@H]1CCC[N@@H+](CCF)C1 ZINC000898494302 584139742 /nfs/dbraw/zinc/13/97/42/584139742.db2.gz KAIMVNFBGZYYSU-VHSXEESVSA-N 1 2 227.283 0.696 20 30 BCEDLO C=C[C@@](C)(O)C(=O)N[C@@H]1CCC[N@H+](CCF)C1 ZINC000898503204 584141052 /nfs/dbraw/zinc/14/10/52/584141052.db2.gz KUIZYDSWFLGODC-ZYHUDNBSSA-N 1 2 244.310 0.474 20 30 BCEDLO C=C[C@@](C)(O)C(=O)N[C@@H]1CCC[N@@H+](CCF)C1 ZINC000898503204 584141055 /nfs/dbraw/zinc/14/10/55/584141055.db2.gz KUIZYDSWFLGODC-ZYHUDNBSSA-N 1 2 244.310 0.474 20 30 BCEDLO Cn1c[nH+]c(CNC(=O)N2CCC[C@H](C#N)C2)c1 ZINC000898612512 584146173 /nfs/dbraw/zinc/14/61/73/584146173.db2.gz NUPQIILCXIPRCO-SNVBAGLBSA-N 1 2 247.302 0.865 20 30 BCEDLO C=CC[C@@H](CO)NC(=O)NCc1cn(C)c[nH+]1 ZINC000898623110 584148025 /nfs/dbraw/zinc/14/80/25/584148025.db2.gz ZUMLVDCGWXQSEJ-VIFPVBQESA-N 1 2 238.291 0.156 20 30 BCEDLO C#CCSCC(=O)N[C@H]1CCn2c[nH+]cc21 ZINC000898811103 584160027 /nfs/dbraw/zinc/16/00/27/584160027.db2.gz QZZJNXGYJLLTKW-VIFPVBQESA-N 1 2 235.312 0.811 20 30 BCEDLO C=C1C[NH+](C[C@@H](O)CC2(O)CCOCC2)C1 ZINC000899900669 584249389 /nfs/dbraw/zinc/24/93/89/584249389.db2.gz RBUIJDZRYSOJBZ-NSHDSACASA-N 1 2 227.304 0.151 20 30 BCEDLO N#C[C@@H]1CN(C(=O)CNc2cccc[nH+]2)CCO1 ZINC000900604638 584330755 /nfs/dbraw/zinc/33/07/55/584330755.db2.gz FIWJQGYAKMGIQM-SNVBAGLBSA-N 1 2 246.270 0.244 20 30 BCEDLO N#C[C@H](NC(=O)CNc1cccc[nH+]1)C1CC1 ZINC000900638862 584334825 /nfs/dbraw/zinc/33/48/25/584334825.db2.gz RQIGUJRNXJPNGS-JTQLQIEISA-N 1 2 230.271 0.912 20 30 BCEDLO N#C[C@@H](NC(=O)CNc1cccc[nH+]1)C1CC1 ZINC000900638863 584334862 /nfs/dbraw/zinc/33/48/62/584334862.db2.gz RQIGUJRNXJPNGS-SNVBAGLBSA-N 1 2 230.271 0.912 20 30 BCEDLO Cc1[nH+]cc(C=NNc2ccnn2C)n1C ZINC000901220439 584403422 /nfs/dbraw/zinc/40/34/22/584403422.db2.gz JMEQJWOBOPGIGX-UHFFFAOYSA-N 1 2 218.264 0.908 20 30 BCEDLO CCn1c[nH+]c(CN=Nc2nnc(C)n2C)c1 ZINC000901265457 584418101 /nfs/dbraw/zinc/41/81/01/584418101.db2.gz YWIKVPQDUBCDBK-UHFFFAOYSA-N 1 2 233.279 0.786 20 30 BCEDLO C=CC[C@H](CO)CNC(=O)Cc1c[nH]c[nH+]1 ZINC000901323872 584430246 /nfs/dbraw/zinc/43/02/46/584430246.db2.gz XKIABIVLNVIVLU-VIFPVBQESA-N 1 2 223.276 0.253 20 30 BCEDLO C=CC[C@H](CO)CNC(=O)Cc1c[nH+]c[nH]1 ZINC000901323872 584430249 /nfs/dbraw/zinc/43/02/49/584430249.db2.gz XKIABIVLNVIVLU-VIFPVBQESA-N 1 2 223.276 0.253 20 30 BCEDLO CCn1c[nH+]cc1/C=C\C(=O)c1cnnn1C ZINC000901511171 584457274 /nfs/dbraw/zinc/45/72/74/584457274.db2.gz PUCZVDUBULWCGQ-PLNGDYQASA-N 1 2 231.259 0.928 20 30 BCEDLO C=C[C@H]([NH2+]C[C@@H]1C=C[C@H]2C[C@@H]1CO2)C(=O)OC ZINC000901579971 584466944 /nfs/dbraw/zinc/46/69/44/584466944.db2.gz BBCBBGKZMODBQZ-USZNOCQGSA-N 1 2 237.299 0.895 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)CN1CC[C@@H](CCOC)C1=O ZINC000902243188 584545622 /nfs/dbraw/zinc/54/56/22/584545622.db2.gz JZXAHXGPVZHIQI-NEPJUHHUSA-N 1 2 238.331 0.782 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)CN1CC[C@@H](CCOC)C1=O ZINC000902243188 584545623 /nfs/dbraw/zinc/54/56/23/584545623.db2.gz JZXAHXGPVZHIQI-NEPJUHHUSA-N 1 2 238.331 0.782 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)CN1C[C@]2(CCCOC2)C1=O ZINC000902242517 584545719 /nfs/dbraw/zinc/54/57/19/584545719.db2.gz ABLVHMHMUAVTGX-YPMHNXCESA-N 1 2 236.315 0.536 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)CN1C[C@]2(CCCOC2)C1=O ZINC000902242517 584545720 /nfs/dbraw/zinc/54/57/20/584545720.db2.gz ABLVHMHMUAVTGX-YPMHNXCESA-N 1 2 236.315 0.536 20 30 BCEDLO C#CCCOC(=O)N1CC[NH+](CC#C)CC1 ZINC000859083982 588998661 /nfs/dbraw/zinc/99/86/61/588998661.db2.gz AOSXOLKJFMTGQY-UHFFFAOYSA-N 1 2 220.272 0.397 20 30 BCEDLO C=CCNC(=O)C[NH2+]Cc1cn(CC)cn1 ZINC000902471267 584616252 /nfs/dbraw/zinc/61/62/52/584616252.db2.gz LOMSORNXUYKUIO-UHFFFAOYSA-N 1 2 222.292 0.295 20 30 BCEDLO C#CC[N@H+]1CCC[C@H](NC(=O)c2nccs2)C1 ZINC000902729632 584661862 /nfs/dbraw/zinc/66/18/62/584661862.db2.gz KJDCGACSHAFJCN-JTQLQIEISA-N 1 2 249.339 0.971 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H](NC(=O)c2nccs2)C1 ZINC000902729632 584661863 /nfs/dbraw/zinc/66/18/63/584661863.db2.gz KJDCGACSHAFJCN-JTQLQIEISA-N 1 2 249.339 0.971 20 30 BCEDLO C#CC[N@H+]1CCC[C@@H](NC(=O)c2ncc(C)o2)C1 ZINC000902729185 584661986 /nfs/dbraw/zinc/66/19/86/584661986.db2.gz GFYHSDMCSHEXCV-LLVKDONJSA-N 1 2 247.298 0.810 20 30 BCEDLO C#CC[N@@H+]1CCC[C@@H](NC(=O)c2ncc(C)o2)C1 ZINC000902729185 584661987 /nfs/dbraw/zinc/66/19/87/584661987.db2.gz GFYHSDMCSHEXCV-LLVKDONJSA-N 1 2 247.298 0.810 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N(C)CC(F)F ZINC000733147979 584943733 /nfs/dbraw/zinc/94/37/33/584943733.db2.gz RBPSCIQUDVWTEU-VIFPVBQESA-N 1 2 230.258 0.808 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N(C)CC(F)F ZINC000733147979 584943734 /nfs/dbraw/zinc/94/37/34/584943734.db2.gz RBPSCIQUDVWTEU-VIFPVBQESA-N 1 2 230.258 0.808 20 30 BCEDLO C#CCCNC(=O)NCc1[nH+]ccn1C ZINC000733647632 584951473 /nfs/dbraw/zinc/95/14/73/584951473.db2.gz HIOSLHUESMFYKY-UHFFFAOYSA-N 1 2 206.249 0.243 20 30 BCEDLO Cn1cc[nH+]c1CN=Nc1cccnn1 ZINC000735974425 584985532 /nfs/dbraw/zinc/98/55/32/584985532.db2.gz DGYYXNUAEKPQLF-UHFFFAOYSA-N 1 2 202.221 0.656 20 30 BCEDLO C[C@H]1C[N@H+](CCOC(=O)C#CC2CC2)CCO1 ZINC000838366052 585054542 /nfs/dbraw/zinc/05/45/42/585054542.db2.gz GUPFLSRNEHXZQU-NSHDSACASA-N 1 2 237.299 0.664 20 30 BCEDLO C[C@H]1C[N@@H+](CCOC(=O)C#CC2CC2)CCO1 ZINC000838366052 585054543 /nfs/dbraw/zinc/05/45/43/585054543.db2.gz GUPFLSRNEHXZQU-NSHDSACASA-N 1 2 237.299 0.664 20 30 BCEDLO C#CC[C@@H]([NH2+][C@H](C)CCn1cccn1)C(=O)OC ZINC000839168219 585095566 /nfs/dbraw/zinc/09/55/66/585095566.db2.gz IYAVBBXVNHSNJH-VXGBXAGGSA-N 1 2 249.314 0.816 20 30 BCEDLO C#CC[C@H]([NH2+][C@@H](C)Cn1cccn1)C(=O)OC ZINC000839169638 585095931 /nfs/dbraw/zinc/09/59/31/585095931.db2.gz UMWJZBAEGHLUEE-QWRGUYRKSA-N 1 2 235.287 0.426 20 30 BCEDLO C#CC[C@@H]([NH2+][C@@H](C)Cn1cccn1)C(=O)OC ZINC000839169639 585095940 /nfs/dbraw/zinc/09/59/40/585095940.db2.gz UMWJZBAEGHLUEE-WDEREUQCSA-N 1 2 235.287 0.426 20 30 BCEDLO C#CC[C@H]([NH2+][C@H](C)CCOC)C(=O)OC ZINC000839170173 585096214 /nfs/dbraw/zinc/09/62/14/585096214.db2.gz YRGQMBADDGYYCD-ZJUUUORDSA-N 1 2 213.277 0.566 20 30 BCEDLO CCOC(=O)[C@@H]1C[N@@H+]([C@H](C)CCC#N)CCO1 ZINC000839494826 585105385 /nfs/dbraw/zinc/10/53/85/585105385.db2.gz NXXHRYPZPPNBMA-MNOVXSKESA-N 1 2 240.303 0.943 20 30 BCEDLO CCOC(=O)[C@@H]1C[N@H+]([C@H](C)CCC#N)CCO1 ZINC000839494826 585105386 /nfs/dbraw/zinc/10/53/86/585105386.db2.gz NXXHRYPZPPNBMA-MNOVXSKESA-N 1 2 240.303 0.943 20 30 BCEDLO C=C(C)C[N@@H+]1CCO[C@H](C(=O)OCC)C1 ZINC000741246838 585111798 /nfs/dbraw/zinc/11/17/98/585111798.db2.gz IMBDLFYCVOUPIX-JTQLQIEISA-N 1 2 213.277 0.826 20 30 BCEDLO C=C(C)C[N@H+]1CCO[C@H](C(=O)OCC)C1 ZINC000741246838 585111799 /nfs/dbraw/zinc/11/17/99/585111799.db2.gz IMBDLFYCVOUPIX-JTQLQIEISA-N 1 2 213.277 0.826 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@@H](C)C(F)(F)F)CC1 ZINC000742671562 585129566 /nfs/dbraw/zinc/12/95/66/585129566.db2.gz WOCIEXUDCOSQHP-SECBINFHSA-N 1 2 248.248 0.962 20 30 BCEDLO C#CCC[NH+]1CCN(C(=O)c2ocnc2C)CC1 ZINC000747375461 585178262 /nfs/dbraw/zinc/17/82/62/585178262.db2.gz PJOYNUYVVHSZJI-UHFFFAOYSA-N 1 2 247.298 0.764 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N[C@@H](C)c1nc[nH]n1 ZINC000748379558 585191922 /nfs/dbraw/zinc/19/19/22/585191922.db2.gz OUAAPQUYUHNHAP-UWVGGRQHSA-N 1 2 247.302 0.080 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N[C@@H](C)c1nc[nH]n1 ZINC000748379558 585191923 /nfs/dbraw/zinc/19/19/23/585191923.db2.gz OUAAPQUYUHNHAP-UWVGGRQHSA-N 1 2 247.302 0.080 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N[C@@H](C)c1nnc[nH]1 ZINC000748379558 585191924 /nfs/dbraw/zinc/19/19/24/585191924.db2.gz OUAAPQUYUHNHAP-UWVGGRQHSA-N 1 2 247.302 0.080 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N[C@@H](C)c1nnc[nH]1 ZINC000748379558 585191925 /nfs/dbraw/zinc/19/19/25/585191925.db2.gz OUAAPQUYUHNHAP-UWVGGRQHSA-N 1 2 247.302 0.080 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)Nc1cc(C)n(C)n1 ZINC000749001012 585198055 /nfs/dbraw/zinc/19/80/55/585198055.db2.gz YDTXZJTZTONURG-NSHDSACASA-N 1 2 246.314 0.765 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1cc(C)n(C)n1 ZINC000749001012 585198056 /nfs/dbraw/zinc/19/80/56/585198056.db2.gz YDTXZJTZTONURG-NSHDSACASA-N 1 2 246.314 0.765 20 30 BCEDLO COC(=O)N(CCC#N)CC[NH+]1CCOCC1 ZINC000749380824 585201873 /nfs/dbraw/zinc/20/18/73/585201873.db2.gz YRERYLKTPQUJRK-UHFFFAOYSA-N 1 2 241.291 0.301 20 30 BCEDLO C=CCNC(=S)NCC[N@@H+]1CCO[C@@H](C)C1 ZINC000751014749 585223359 /nfs/dbraw/zinc/22/33/59/585223359.db2.gz LXHLTVHRNALHIV-JTQLQIEISA-N 1 2 243.376 0.357 20 30 BCEDLO C=CCNC(=S)NCC[N@H+]1CCO[C@@H](C)C1 ZINC000751014749 585223360 /nfs/dbraw/zinc/22/33/60/585223360.db2.gz LXHLTVHRNALHIV-JTQLQIEISA-N 1 2 243.376 0.357 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)/C(C)=C/C)CC1 ZINC000751383278 585229081 /nfs/dbraw/zinc/22/90/81/585229081.db2.gz RMBRIYCVBFIASZ-VZUCSPMQSA-N 1 2 206.289 0.730 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)Nc1nnc(C)n1C ZINC000753139856 585254228 /nfs/dbraw/zinc/25/42/28/585254228.db2.gz VLPSHUUSDYHQFS-JTQLQIEISA-N 1 2 247.302 0.160 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1nnc(C)n1C ZINC000753139856 585254229 /nfs/dbraw/zinc/25/42/29/585254229.db2.gz VLPSHUUSDYHQFS-JTQLQIEISA-N 1 2 247.302 0.160 20 30 BCEDLO C#CCOCCNC(=O)[C@@H]1CCn2cc[nH+]c2C1 ZINC000753229383 585255647 /nfs/dbraw/zinc/25/56/47/585255647.db2.gz WGOUHQGBMXHRBI-LLVKDONJSA-N 1 2 247.298 0.212 20 30 BCEDLO C#CCOCCNC(=O)[C@H]1CCn2cc[nH+]c2C1 ZINC000753229385 585255680 /nfs/dbraw/zinc/25/56/80/585255680.db2.gz WGOUHQGBMXHRBI-NSHDSACASA-N 1 2 247.298 0.212 20 30 BCEDLO C[C@H]1CC(=Nn2cnnc2)C[N@@H+]1C1CC1 ZINC000753968346 585273987 /nfs/dbraw/zinc/27/39/87/585273987.db2.gz VLXFGMYPXOEXTN-QMMMGPOBSA-N 1 2 205.265 0.739 20 30 BCEDLO C[C@H]1CC(=Nn2cnnc2)C[N@H+]1C1CC1 ZINC000753968346 585273988 /nfs/dbraw/zinc/27/39/88/585273988.db2.gz VLXFGMYPXOEXTN-QMMMGPOBSA-N 1 2 205.265 0.739 20 30 BCEDLO C#CC(=O)N1CCCC[C@@H]1C[NH+]1CCOCC1 ZINC000754025135 585274300 /nfs/dbraw/zinc/27/43/00/585274300.db2.gz PTEFMRMDVGPEHA-GFCCVEGCSA-N 1 2 236.315 0.333 20 30 BCEDLO C#CC(=O)NCCc1cn2cccc(C)c2[nH+]1 ZINC000754060046 585276831 /nfs/dbraw/zinc/27/68/31/585276831.db2.gz NAXVQJCCYSLSAB-UHFFFAOYSA-N 1 2 227.267 0.935 20 30 BCEDLO O=C(NO)c1ccccc1C[NH+]1CCOCC1 ZINC000754178386 585279657 /nfs/dbraw/zinc/27/96/57/585279657.db2.gz MKEDLROWGIUDHY-UHFFFAOYSA-N 1 2 236.271 0.638 20 30 BCEDLO Cn1c[nH+]cc1C=Nn1c(=S)[nH][nH]c1=S ZINC000755609641 585302204 /nfs/dbraw/zinc/30/22/04/585302204.db2.gz WFMNOUSIVXWSLL-UHFFFAOYSA-N 1 2 240.317 0.471 20 30 BCEDLO COc1ccnc(N=NCc2[nH]c[nH+]c2C)n1 ZINC000755639652 585303037 /nfs/dbraw/zinc/30/30/37/585303037.db2.gz KDPHATRMPSQMSV-UHFFFAOYSA-N 1 2 232.247 0.963 20 30 BCEDLO CN(C)C(=S)NN=Cc1c[nH+]cn1C ZINC000755708213 585304575 /nfs/dbraw/zinc/30/45/75/585304575.db2.gz BDZBTDRAMNSCOU-UHFFFAOYSA-N 1 2 211.294 0.190 20 30 BCEDLO C=C(C)[C@@H](CO)[NH+]1CCN(C(=O)OC)CC1 ZINC000757649528 585343739 /nfs/dbraw/zinc/34/37/39/585343739.db2.gz IZIQLJCZKTWQGI-SNVBAGLBSA-N 1 2 228.292 0.307 20 30 BCEDLO CCC#C[C@H](C)[N@H+](C)CCS(C)(=O)=O ZINC000757658523 585344058 /nfs/dbraw/zinc/34/40/58/585344058.db2.gz YHQFJTPHPCMEQI-JTQLQIEISA-N 1 2 217.334 0.765 20 30 BCEDLO CCC#C[C@H](C)[N@@H+](C)CCS(C)(=O)=O ZINC000757658523 585344059 /nfs/dbraw/zinc/34/40/59/585344059.db2.gz YHQFJTPHPCMEQI-JTQLQIEISA-N 1 2 217.334 0.765 20 30 BCEDLO CC[N@H+](CC(=O)NCCC#N)Cc1ccccn1 ZINC000757837992 585345917 /nfs/dbraw/zinc/34/59/17/585345917.db2.gz CEOYOBDERJJAKN-UHFFFAOYSA-N 1 2 246.314 0.933 20 30 BCEDLO CC[N@@H+](CC(=O)NCCC#N)Cc1ccccn1 ZINC000757837992 585345918 /nfs/dbraw/zinc/34/59/18/585345918.db2.gz CEOYOBDERJJAKN-UHFFFAOYSA-N 1 2 246.314 0.933 20 30 BCEDLO C[C@H]1C[N@H+](Cn2cccc(C#N)c2=O)CCCO1 ZINC000758223648 585352216 /nfs/dbraw/zinc/35/22/16/585352216.db2.gz OTXUUHBOXWKQML-NSHDSACASA-N 1 2 247.298 0.788 20 30 BCEDLO C[C@H]1C[N@@H+](Cn2cccc(C#N)c2=O)CCCO1 ZINC000758223648 585352217 /nfs/dbraw/zinc/35/22/17/585352217.db2.gz OTXUUHBOXWKQML-NSHDSACASA-N 1 2 247.298 0.788 20 30 BCEDLO NC(=O)CNN=Cc1ccc(-n2cc[nH+]c2)cc1 ZINC000758886757 585361040 /nfs/dbraw/zinc/36/10/40/585361040.db2.gz ADBFDNSOCWVXBZ-UHFFFAOYSA-N 1 2 243.270 0.281 20 30 BCEDLO NC(=O)CNN=Cc1cc(-n2cc[nH+]c2)cs1 ZINC000758896865 585361744 /nfs/dbraw/zinc/36/17/44/585361744.db2.gz PQWWCIUEHYJFEL-UHFFFAOYSA-N 1 2 249.299 0.343 20 30 BCEDLO C[C@@H]1CN(c2nccnc2C#N)CC[N@@H+]1CCF ZINC000759373825 585371585 /nfs/dbraw/zinc/37/15/85/585371585.db2.gz SBMUZVCYXNHNOC-SNVBAGLBSA-N 1 2 249.293 0.828 20 30 BCEDLO C[C@@H]1CN(c2nccnc2C#N)CC[N@H+]1CCF ZINC000759373825 585371586 /nfs/dbraw/zinc/37/15/86/585371586.db2.gz SBMUZVCYXNHNOC-SNVBAGLBSA-N 1 2 249.293 0.828 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@H]2CC23CCC3)CC1 ZINC000759791352 585380494 /nfs/dbraw/zinc/38/04/94/585380494.db2.gz WKJMOPHKLDVCDE-GFCCVEGCSA-N 1 2 232.327 0.954 20 30 BCEDLO C#CCC[N@@H+](CCS(C)(=O)=O)C1CC1 ZINC000760885257 585400845 /nfs/dbraw/zinc/40/08/45/585400845.db2.gz IFAYGERGZYHRQV-UHFFFAOYSA-N 1 2 215.318 0.519 20 30 BCEDLO C#CCC[N@H+](CCS(C)(=O)=O)C1CC1 ZINC000760885257 585400846 /nfs/dbraw/zinc/40/08/46/585400846.db2.gz IFAYGERGZYHRQV-UHFFFAOYSA-N 1 2 215.318 0.519 20 30 BCEDLO C#CCNC(=O)C[NH+]1CC2(C1)CC(F)(F)C2 ZINC000761112755 585410135 /nfs/dbraw/zinc/41/01/35/585410135.db2.gz BJCXQBGZDUPIHN-UHFFFAOYSA-N 1 2 228.242 0.467 20 30 BCEDLO C#CCOCCc1nc(Cc2c[nH+]cn2C)no1 ZINC000762410987 585431587 /nfs/dbraw/zinc/43/15/87/585431587.db2.gz LDRSPILQTUNZCJ-UHFFFAOYSA-N 1 2 246.270 0.586 20 30 BCEDLO C=CC[N@@H+](Cn1cnc(C(=O)OC)n1)C1CC1 ZINC000771639394 585598087 /nfs/dbraw/zinc/59/80/87/585598087.db2.gz HWQZGYQEMVRDQC-UHFFFAOYSA-N 1 2 236.275 0.673 20 30 BCEDLO C=CC[N@H+](Cn1cnc(C(=O)OC)n1)C1CC1 ZINC000771639394 585598088 /nfs/dbraw/zinc/59/80/88/585598088.db2.gz HWQZGYQEMVRDQC-UHFFFAOYSA-N 1 2 236.275 0.673 20 30 BCEDLO Cn1cc(C#N)cc1C(=O)OCCn1cc[nH+]c1 ZINC000771996342 585606358 /nfs/dbraw/zinc/60/63/58/585606358.db2.gz QWPIEPXPIYLVMY-UHFFFAOYSA-N 1 2 244.254 0.950 20 30 BCEDLO C#CCC[NH+]1CCN(c2ncns2)CC1 ZINC000774528531 585660797 /nfs/dbraw/zinc/66/07/97/585660797.db2.gz FTTFCSNMXZAVQE-UHFFFAOYSA-N 1 2 222.317 0.683 20 30 BCEDLO C#C[C@@H](NC(=O)Cn1cc[nH+]c1)[C@H]1CCCO1 ZINC000775327843 585675580 /nfs/dbraw/zinc/67/55/80/585675580.db2.gz GZKZIIWBIORMBY-GHMZBOCLSA-N 1 2 233.271 0.180 20 30 BCEDLO COCC#CCO[NH+]=C(N)COC(C)C ZINC000775681266 585683005 /nfs/dbraw/zinc/68/30/05/585683005.db2.gz OEHAAEWYHTXBSN-UHFFFAOYSA-N 1 2 214.265 0.560 20 30 BCEDLO CN1C(=O)CN(C[NH+]2CCC(C#N)CC2)C1=O ZINC000776203002 585693109 /nfs/dbraw/zinc/69/31/09/585693109.db2.gz PSBJNFRIYZWNNF-UHFFFAOYSA-N 1 2 236.275 0.073 20 30 BCEDLO C#CCCCNC(=O)N[C@H]1CCn2cc[nH+]c2C1 ZINC000777569888 585715585 /nfs/dbraw/zinc/71/55/85/585715585.db2.gz KHMFSGWUJAKBBQ-NSHDSACASA-N 1 2 246.314 0.911 20 30 BCEDLO C#CCOCCC(=O)N[C@H]1CCn2cc[nH+]c2C1 ZINC000779095779 585745247 /nfs/dbraw/zinc/74/52/47/585745247.db2.gz MQBJMIIVVNCXLN-NSHDSACASA-N 1 2 247.298 0.354 20 30 BCEDLO Nc1ncc(C=[NH+]Nc2ccncc2Cl)cn1 ZINC000781596084 585800118 /nfs/dbraw/zinc/80/01/18/585800118.db2.gz YQGAOPOOTPSBPE-UHFFFAOYSA-N 1 2 248.677 0.975 20 30 BCEDLO C#CCNC(=O)C[N@H+]1C[C@H](C)O[C@H](C)[C@@H]1C ZINC000782618403 585822817 /nfs/dbraw/zinc/82/28/17/585822817.db2.gz BPUPMIXPUUMOIF-GARJFASQSA-N 1 2 224.304 0.234 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1C[C@H](C)O[C@H](C)[C@@H]1C ZINC000782618403 585822818 /nfs/dbraw/zinc/82/28/18/585822818.db2.gz BPUPMIXPUUMOIF-GARJFASQSA-N 1 2 224.304 0.234 20 30 BCEDLO C[C@]1(C#N)CCC[N@H+](CC2OCCO2)C1 ZINC000784452050 585860214 /nfs/dbraw/zinc/86/02/14/585860214.db2.gz NUNRGLBSKJODJY-LLVKDONJSA-N 1 2 210.277 0.985 20 30 BCEDLO C[C@]1(C#N)CCC[N@@H+](CC2OCCO2)C1 ZINC000784452050 585860215 /nfs/dbraw/zinc/86/02/15/585860215.db2.gz NUNRGLBSKJODJY-LLVKDONJSA-N 1 2 210.277 0.985 20 30 BCEDLO C[C@H](C[NH+]1CCOCC1)OC(=O)C(C)(C)C#N ZINC000784908397 585868240 /nfs/dbraw/zinc/86/82/40/585868240.db2.gz YYNMZVTZHBKIRD-SNVBAGLBSA-N 1 2 240.303 0.800 20 30 BCEDLO N#Cc1ccc(C(=O)OCC[NH+]2CCOCC2)[nH]1 ZINC000786092486 585887018 /nfs/dbraw/zinc/88/70/18/585887018.db2.gz MLCHAPZYVBPBBE-UHFFFAOYSA-N 1 2 249.270 0.375 20 30 BCEDLO C#CCn1cc(CNC(=O)c2c[nH+]c(C)[nH]2)cn1 ZINC000788217797 585919327 /nfs/dbraw/zinc/91/93/27/585919327.db2.gz RQOLCPGXVVRGMF-UHFFFAOYSA-N 1 2 243.270 0.478 20 30 BCEDLO Cn1cc[nH+]c1NN=Cc1ccc(O)cn1 ZINC000790302924 585962955 /nfs/dbraw/zinc/96/29/55/585962955.db2.gz ZZVXUBCMKQNTDN-UHFFFAOYSA-N 1 2 217.232 0.967 20 30 BCEDLO Cn1cc[nH+]c1NN=Cc1ccnn1C ZINC000790302681 585963176 /nfs/dbraw/zinc/96/31/76/585963176.db2.gz WZQAXVGNKVFYHB-UHFFFAOYSA-N 1 2 204.237 0.600 20 30 BCEDLO C=C(CO)C(=O)N1CCC(c2[nH]cc[nH+]2)CC1 ZINC000791338790 585977976 /nfs/dbraw/zinc/97/79/76/585977976.db2.gz AHFLTBJNEISLPC-UHFFFAOYSA-N 1 2 235.287 0.664 20 30 BCEDLO N#Cc1cccn(C[N@@H+]2CCO[C@@H]3C[C@@H]32)c1=O ZINC000793609296 586023802 /nfs/dbraw/zinc/02/38/02/586023802.db2.gz YNUCFVUCGDPGLI-WDEREUQCSA-N 1 2 231.255 0.151 20 30 BCEDLO N#Cc1cccn(C[N@H+]2CCO[C@@H]3C[C@@H]32)c1=O ZINC000793609296 586023803 /nfs/dbraw/zinc/02/38/03/586023803.db2.gz YNUCFVUCGDPGLI-WDEREUQCSA-N 1 2 231.255 0.151 20 30 BCEDLO C#CCOCCNC(=O)CCc1c[nH+]c[nH]1 ZINC000793812482 586027077 /nfs/dbraw/zinc/02/70/77/586027077.db2.gz PIEYQFMRVVKTRC-UHFFFAOYSA-N 1 2 221.260 0.108 20 30 BCEDLO C#CCOCCNC(=O)CCc1c[nH]c[nH+]1 ZINC000793812482 586027078 /nfs/dbraw/zinc/02/70/78/586027078.db2.gz PIEYQFMRVVKTRC-UHFFFAOYSA-N 1 2 221.260 0.108 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1CCCC[C@H]1c1cc[nH]n1 ZINC000796195900 586098793 /nfs/dbraw/zinc/09/87/93/586098793.db2.gz LYDQCCVORZGIGC-LBPRGKRZSA-N 1 2 246.314 0.686 20 30 BCEDLO C#CCNC(=O)C[N@H+]1CCCC[C@H]1c1cc[nH]n1 ZINC000796195900 586098794 /nfs/dbraw/zinc/09/87/94/586098794.db2.gz LYDQCCVORZGIGC-LBPRGKRZSA-N 1 2 246.314 0.686 20 30 BCEDLO N#C[C@H]1CN(Cc2c[nH+]c[nH]2)CCN1C1CC1 ZINC000796445095 586103426 /nfs/dbraw/zinc/10/34/26/586103426.db2.gz JJVOGRJGWVUBTG-LBPRGKRZSA-N 1 2 231.303 0.582 20 30 BCEDLO N#C[C@H]1CN(Cc2c[nH]c[nH+]2)CCN1C1CC1 ZINC000796445095 586103427 /nfs/dbraw/zinc/10/34/27/586103427.db2.gz JJVOGRJGWVUBTG-LBPRGKRZSA-N 1 2 231.303 0.582 20 30 BCEDLO C#CCCC[N@H+]1C[C@@H](F)C[C@H]1C(=O)OC ZINC000796514154 586105832 /nfs/dbraw/zinc/10/58/32/586105832.db2.gz YIGWSVRTIOBMRT-UWVGGRQHSA-N 1 2 213.252 0.985 20 30 BCEDLO C#CCCC[N@@H+]1C[C@@H](F)C[C@H]1C(=O)OC ZINC000796514154 586105833 /nfs/dbraw/zinc/10/58/33/586105833.db2.gz YIGWSVRTIOBMRT-UWVGGRQHSA-N 1 2 213.252 0.985 20 30 BCEDLO C#CC(=O)N1CCN(c2c[nH+]ccc2C)CC1 ZINC000799057816 586155450 /nfs/dbraw/zinc/15/54/50/586155450.db2.gz VITSNIRQUUGTFY-UHFFFAOYSA-N 1 2 229.283 0.672 20 30 BCEDLO C#CCC[C@@H](O)CNC(=O)c1c[nH+]c(C)[nH]1 ZINC000799069645 586155594 /nfs/dbraw/zinc/15/55/94/586155594.db2.gz CPQCLLDRTQFBOI-SECBINFHSA-N 1 2 221.260 0.222 20 30 BCEDLO C#CCC[C@H](O)CNC(=O)Nc1cc[nH+]cc1C ZINC000799223901 586168085 /nfs/dbraw/zinc/16/80/85/586168085.db2.gz LUDJCPBLVREOCC-NSHDSACASA-N 1 2 247.298 0.708 20 30 BCEDLO Cn1cc[nH+]c1NNC1=CC(=O)N2CCC[C@H]12 ZINC000799487542 586180037 /nfs/dbraw/zinc/18/00/37/586180037.db2.gz SXZGTTSKZULUMA-SECBINFHSA-N 1 2 233.275 0.583 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@H]2C[C@@H]2C(F)F)CC1 ZINC000801089467 586241926 /nfs/dbraw/zinc/24/19/26/586241926.db2.gz LOAOUCJOKUURMQ-UWVGGRQHSA-N 1 2 242.269 0.665 20 30 BCEDLO C=C=CC(=O)Nc1cc[nH+]cc1N(C)C ZINC000801199859 586247893 /nfs/dbraw/zinc/24/78/93/586247893.db2.gz VLKQFBTVUNZIDE-UHFFFAOYSA-N 1 2 203.245 0.531 20 30 BCEDLO C#CCC[NH+]1CCN(C(=O)c2coc(C)n2)CC1 ZINC000801609432 586266964 /nfs/dbraw/zinc/26/69/64/586266964.db2.gz WQPDOTOVGHXDLR-UHFFFAOYSA-N 1 2 247.298 0.764 20 30 BCEDLO C[C@@H](C#N)OCC[N@@H+]1CCc2c[nH]nc2C1 ZINC000801934219 586278394 /nfs/dbraw/zinc/27/83/94/586278394.db2.gz JQVJQUGEVHQKQB-VIFPVBQESA-N 1 2 220.276 0.696 20 30 BCEDLO C[C@@H](C#N)OCC[N@H+]1CCc2c[nH]nc2C1 ZINC000801934219 586278396 /nfs/dbraw/zinc/27/83/96/586278396.db2.gz JQVJQUGEVHQKQB-VIFPVBQESA-N 1 2 220.276 0.696 20 30 BCEDLO C[C@@H](C#N)OCC[N@@H+]1CCc2cn[nH]c2C1 ZINC000801934219 586278398 /nfs/dbraw/zinc/27/83/98/586278398.db2.gz JQVJQUGEVHQKQB-VIFPVBQESA-N 1 2 220.276 0.696 20 30 BCEDLO C[C@@H](C#N)OCC[N@H+]1CCc2cn[nH]c2C1 ZINC000801934219 586278401 /nfs/dbraw/zinc/27/84/01/586278401.db2.gz JQVJQUGEVHQKQB-VIFPVBQESA-N 1 2 220.276 0.696 20 30 BCEDLO CC[N@H+](CCO[C@H](C)C#N)Cc1cn(C)nn1 ZINC000801938181 586279786 /nfs/dbraw/zinc/27/97/86/586279786.db2.gz DBXJWMXDLXUYAK-SNVBAGLBSA-N 1 2 237.307 0.566 20 30 BCEDLO CC[N@@H+](CCO[C@H](C)C#N)Cc1cn(C)nn1 ZINC000801938181 586279788 /nfs/dbraw/zinc/27/97/88/586279788.db2.gz DBXJWMXDLXUYAK-SNVBAGLBSA-N 1 2 237.307 0.566 20 30 BCEDLO COC(=O)[C@H](C)[N@H+](C)CCO[C@@H](C)C#N ZINC000801952985 586281304 /nfs/dbraw/zinc/28/13/04/586281304.db2.gz HOMBCNGKPATPDV-IUCAKERBSA-N 1 2 214.265 0.408 20 30 BCEDLO COC(=O)[C@H](C)[N@@H+](C)CCO[C@@H](C)C#N ZINC000801952985 586281307 /nfs/dbraw/zinc/28/13/07/586281307.db2.gz HOMBCNGKPATPDV-IUCAKERBSA-N 1 2 214.265 0.408 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1CCN(C)C(=O)[C@@H]1C ZINC000801943932 586281438 /nfs/dbraw/zinc/28/14/38/586281438.db2.gz BORLLQLIEQRMFC-ZJUUUORDSA-N 1 2 225.292 0.078 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1CCN(C)C(=O)[C@@H]1C ZINC000801943932 586281439 /nfs/dbraw/zinc/28/14/39/586281439.db2.gz BORLLQLIEQRMFC-ZJUUUORDSA-N 1 2 225.292 0.078 20 30 BCEDLO C[C@@H](C#N)OCC[N@@H+]1CCOC[C@@]12CCOC2 ZINC000801953658 586283277 /nfs/dbraw/zinc/28/32/77/586283277.db2.gz SLXDTURQMBISJH-RYUDHWBXSA-N 1 2 240.303 0.406 20 30 BCEDLO C[C@@H](C#N)OCC[N@H+]1CCOC[C@@]12CCOC2 ZINC000801953658 586283279 /nfs/dbraw/zinc/28/32/79/586283279.db2.gz SLXDTURQMBISJH-RYUDHWBXSA-N 1 2 240.303 0.406 20 30 BCEDLO C[C@@H](C#N)OCC[N@@H+]1CCOC[C@]12CCOC2 ZINC000801953657 586283791 /nfs/dbraw/zinc/28/37/91/586283791.db2.gz SLXDTURQMBISJH-NWDGAFQWSA-N 1 2 240.303 0.406 20 30 BCEDLO C[C@@H](C#N)OCC[N@H+]1CCOC[C@]12CCOC2 ZINC000801953657 586283793 /nfs/dbraw/zinc/28/37/93/586283793.db2.gz SLXDTURQMBISJH-NWDGAFQWSA-N 1 2 240.303 0.406 20 30 BCEDLO COC(=O)[C@H](C)[N@H+](C)CCO[C@H](C)C#N ZINC000801952983 586283903 /nfs/dbraw/zinc/28/39/03/586283903.db2.gz HOMBCNGKPATPDV-BDAKNGLRSA-N 1 2 214.265 0.408 20 30 BCEDLO COC(=O)[C@H](C)[N@@H+](C)CCO[C@H](C)C#N ZINC000801952983 586283905 /nfs/dbraw/zinc/28/39/05/586283905.db2.gz HOMBCNGKPATPDV-BDAKNGLRSA-N 1 2 214.265 0.408 20 30 BCEDLO C#CCOCCC(=O)N[C@@H]1CCc2c[nH+]cn2C1 ZINC000804333582 586391470 /nfs/dbraw/zinc/39/14/70/586391470.db2.gz MRFMJYRNRRMWBH-LLVKDONJSA-N 1 2 247.298 0.354 20 30 BCEDLO C#C[C@@H](NC(=O)CCc1[nH]cc[nH+]1)[C@H]1CCCO1 ZINC000807272778 586431612 /nfs/dbraw/zinc/43/16/12/586431612.db2.gz IWRGABXDFDEAJC-GHMZBOCLSA-N 1 2 247.298 0.639 20 30 BCEDLO COc1ccnc(N=NCc2ccc(N)[nH+]c2)n1 ZINC000807962090 586452947 /nfs/dbraw/zinc/45/29/47/586452947.db2.gz CAKYYZGKRCAXAA-UHFFFAOYSA-N 1 2 244.258 0.908 20 30 BCEDLO COc1nccnc1N=NCc1ccc(N)[nH+]c1 ZINC000807986144 586455392 /nfs/dbraw/zinc/45/53/92/586455392.db2.gz SIZVUKYRJGGDAE-UHFFFAOYSA-N 1 2 244.258 0.908 20 30 BCEDLO CCn1cc[nH+]c1CN=Nc1nc[nH]n1 ZINC000807998124 586457315 /nfs/dbraw/zinc/45/73/15/586457315.db2.gz QXJRDTDHJBQZSD-UHFFFAOYSA-N 1 2 205.225 0.467 20 30 BCEDLO CCOC(=O)[C@H]1CCCC[N@@H+]1C[C@H](O)CC#N ZINC000809571979 586507148 /nfs/dbraw/zinc/50/71/48/586507148.db2.gz HHXAGRVEDHCGNW-GHMZBOCLSA-N 1 2 240.303 0.679 20 30 BCEDLO CCOC(=O)[C@H]1CCCC[N@H+]1C[C@H](O)CC#N ZINC000809571979 586507149 /nfs/dbraw/zinc/50/71/49/586507149.db2.gz HHXAGRVEDHCGNW-GHMZBOCLSA-N 1 2 240.303 0.679 20 30 BCEDLO C[C@]([NH2+]C[C@H](O)CC#N)(C(N)=O)c1ccccc1 ZINC000809576635 586508258 /nfs/dbraw/zinc/50/82/58/586508258.db2.gz OUWJXBIXFLVJRP-DGCLKSJQSA-N 1 2 247.298 0.251 20 30 BCEDLO CON=CC(=O)N1CCC[C@@H](n2cc[nH+]c2)C1 ZINC000809664563 586511716 /nfs/dbraw/zinc/51/17/16/586511716.db2.gz IZYNIEMBHVOYMW-SNVBAGLBSA-N 1 2 236.275 0.679 20 30 BCEDLO C#CC[C@H]1NC(=O)N(Cc2[nH+]ccn2CC)C1=O ZINC000810002166 586530280 /nfs/dbraw/zinc/53/02/80/586530280.db2.gz RVGYGULOOLPYJE-SECBINFHSA-N 1 2 246.270 0.347 20 30 BCEDLO C=CCNC(=S)NCc1c[nH+]cn1C ZINC000811700608 586565957 /nfs/dbraw/zinc/56/59/57/586565957.db2.gz DNJCOBMGZACSDO-UHFFFAOYSA-N 1 2 210.306 0.570 20 30 BCEDLO C=CCNC(=S)N1CCn2c[nH+]cc2C1 ZINC000811712722 586566026 /nfs/dbraw/zinc/56/60/26/586566026.db2.gz YPPZOJBPNZUSPR-UHFFFAOYSA-N 1 2 222.317 0.759 20 30 BCEDLO CC[N@H+](Cn1cccc(C#N)c1=O)[C@@H]1CCOC1 ZINC000812295504 586572889 /nfs/dbraw/zinc/57/28/89/586572889.db2.gz FBIFFKWXCUDPIZ-GFCCVEGCSA-N 1 2 247.298 0.788 20 30 BCEDLO CC[N@@H+](Cn1cccc(C#N)c1=O)[C@@H]1CCOC1 ZINC000812295504 586572890 /nfs/dbraw/zinc/57/28/90/586572890.db2.gz FBIFFKWXCUDPIZ-GFCCVEGCSA-N 1 2 247.298 0.788 20 30 BCEDLO Cn1cc(C=[NH+]NC2CCCC2)c(=O)[nH]1 ZINC000814221530 586617961 /nfs/dbraw/zinc/61/79/61/586617961.db2.gz ZQARHNSMPLZHKR-UHFFFAOYSA-N 1 2 208.265 0.992 20 30 BCEDLO COC[C@@H](C)N[NH+]=Cc1cn(C)[nH]c1=O ZINC000814225396 586618178 /nfs/dbraw/zinc/61/81/78/586618178.db2.gz HEPITACYFPMCBB-SSDOTTSWSA-N 1 2 212.253 0.084 20 30 BCEDLO C[N@H+](CC(C)(C)C#N)[C@@H]1CCC(=O)NC1=O ZINC000814670065 586628547 /nfs/dbraw/zinc/62/85/47/586628547.db2.gz KXONPFRMHISKRG-MRVPVSSYSA-N 1 2 223.276 0.273 20 30 BCEDLO C[N@@H+](CC(C)(C)C#N)[C@@H]1CCC(=O)NC1=O ZINC000814670065 586628549 /nfs/dbraw/zinc/62/85/49/586628549.db2.gz KXONPFRMHISKRG-MRVPVSSYSA-N 1 2 223.276 0.273 20 30 BCEDLO Cc1cc(N[NH+]=Cc2cnn(C)c2N)nc(C)n1 ZINC000814807388 586636114 /nfs/dbraw/zinc/63/61/14/586636114.db2.gz RVKRSPPEZBCFTM-UHFFFAOYSA-N 1 2 245.290 0.855 20 30 BCEDLO C=C(Cl)CN[C@@H]1CC[NH2+][C@@H]1C(=O)OCC ZINC000817904158 586836910 /nfs/dbraw/zinc/83/69/10/586836910.db2.gz XPDPDLFFDQJUOE-BDAKNGLRSA-N 1 2 232.711 0.622 20 30 BCEDLO C=C(Cl)CN[C@H]1CC[NH2+][C@@H]1C(=O)OCC ZINC000817904160 586837529 /nfs/dbraw/zinc/83/75/29/586837529.db2.gz XPDPDLFFDQJUOE-IUCAKERBSA-N 1 2 232.711 0.622 20 30 BCEDLO CC(C)n1c[nH+]cc1C=NNC[C@H](C)O ZINC000819813655 586998154 /nfs/dbraw/zinc/99/81/54/586998154.db2.gz QMHSWOLVGUGTPQ-VIFPVBQESA-N 1 2 210.281 0.768 20 30 BCEDLO CC(C)n1c[nH+]cc1C=NN1CC(=O)N(C)C1=O ZINC000819813570 586998205 /nfs/dbraw/zinc/99/82/05/586998205.db2.gz ZUUHOWHLLQAWOO-UHFFFAOYSA-N 1 2 249.274 0.692 20 30 BCEDLO CC#CC[NH2+]C(c1ccnn1C)c1ccnn1C ZINC000860078205 589080001 /nfs/dbraw/zinc/08/00/01/589080001.db2.gz CNYBSTWIWSNEOG-UHFFFAOYSA-N 1 2 243.314 0.856 20 30 BCEDLO C#CCNC(=O)NCc1[nH+]ccn1CC ZINC000820207565 587034731 /nfs/dbraw/zinc/03/47/31/587034731.db2.gz FRRMOHIQECUDEH-UHFFFAOYSA-N 1 2 206.249 0.335 20 30 BCEDLO C=C[C@@H]1OCC[C@H]1NC(=O)/C=C\c1cn(C)c[nH+]1 ZINC000821479963 587121554 /nfs/dbraw/zinc/12/15/54/587121554.db2.gz ZOMCVTGPFHUTDL-JYYSYOFASA-N 1 2 247.298 0.893 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)[C@@H]1C[C@H]1c1c[nH+]c[nH]1 ZINC000822473469 587170743 /nfs/dbraw/zinc/17/07/43/587170743.db2.gz XZHYAUWCZLXROX-OPRDCNLKSA-N 1 2 217.272 0.993 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1 ZINC000822473469 587170744 /nfs/dbraw/zinc/17/07/44/587170744.db2.gz XZHYAUWCZLXROX-OPRDCNLKSA-N 1 2 217.272 0.993 20 30 BCEDLO C#C[C@H]([NH2+]Cc1nccnc1OC)[C@H]1CCCO1 ZINC000824195686 587259934 /nfs/dbraw/zinc/25/99/34/587259934.db2.gz JKLOICDGSQFJMK-CMPLNLGQSA-N 1 2 247.298 0.756 20 30 BCEDLO C#C[C@H]([NH2+]Cc1nn(CC)nc1C)[C@H]1CCCO1 ZINC000824196011 587259976 /nfs/dbraw/zinc/25/99/76/587259976.db2.gz MTJHVZQUBKPUKW-WCQYABFASA-N 1 2 248.330 0.877 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1ccnc(OC)n1)[C@@H]1CCCO1 ZINC000824196582 587260246 /nfs/dbraw/zinc/26/02/46/587260246.db2.gz UOFYSQJQULWSSV-NEPJUHHUSA-N 1 2 247.298 0.756 20 30 BCEDLO N#Cc1cnn(C(=O)C[NH+]2CCCC2)c1N ZINC000824817084 587288648 /nfs/dbraw/zinc/28/86/48/587288648.db2.gz IUMFJROQKBHRPG-UHFFFAOYSA-N 1 2 219.248 0.073 20 30 BCEDLO CC[C@](C)(C#N)NC(=O)Cc1[nH]cc[nH+]1 ZINC000824991460 587297876 /nfs/dbraw/zinc/29/78/76/587297876.db2.gz ZNRLRNIHGSVIAC-SNVBAGLBSA-N 1 2 206.249 0.761 20 30 BCEDLO C=C[C@@H](O)C(=O)NC[C@H]1c2ccccc2C[N@H+]1C ZINC000826696586 587359204 /nfs/dbraw/zinc/35/92/04/587359204.db2.gz ONELNJCDVIQYPT-QWHCGFSZSA-N 1 2 246.310 0.836 20 30 BCEDLO C=C[C@@H](O)C(=O)NC[C@H]1c2ccccc2C[N@@H+]1C ZINC000826696586 587359205 /nfs/dbraw/zinc/35/92/05/587359205.db2.gz ONELNJCDVIQYPT-QWHCGFSZSA-N 1 2 246.310 0.836 20 30 BCEDLO Cn1c[nH+]cc1[C@@H]1C[C@H]1C(=O)N[C@H](C#N)C1CC1 ZINC000826937627 587366135 /nfs/dbraw/zinc/36/61/35/587366135.db2.gz QHNTXGXNOQITEA-GMTAPVOTSA-N 1 2 244.298 0.942 20 30 BCEDLO N#Cc1ccc(C[N@H+]2CCCN(C=O)CC2)o1 ZINC000827872082 587406201 /nfs/dbraw/zinc/40/62/01/587406201.db2.gz PECOKBRIZURWKG-UHFFFAOYSA-N 1 2 233.271 0.815 20 30 BCEDLO N#Cc1ccc(C[N@@H+]2CCCN(C=O)CC2)o1 ZINC000827872082 587406202 /nfs/dbraw/zinc/40/62/02/587406202.db2.gz PECOKBRIZURWKG-UHFFFAOYSA-N 1 2 233.271 0.815 20 30 BCEDLO C=CCN1CC[C@@H]([N@H+](C)CC[S@](C)=O)C1=O ZINC000828457533 587443578 /nfs/dbraw/zinc/44/35/78/587443578.db2.gz ULKAJABBWHBVSI-HWPZZCPQSA-N 1 2 244.360 0.084 20 30 BCEDLO C=CCN1CC[C@@H]([N@@H+](C)CC[S@](C)=O)C1=O ZINC000828457533 587443580 /nfs/dbraw/zinc/44/35/80/587443580.db2.gz ULKAJABBWHBVSI-HWPZZCPQSA-N 1 2 244.360 0.084 20 30 BCEDLO C#CCSCCNC(=O)Cc1[nH]cc[nH+]1 ZINC000828459232 587443655 /nfs/dbraw/zinc/44/36/55/587443655.db2.gz JSFZEHPMGQVKNN-UHFFFAOYSA-N 1 2 223.301 0.435 20 30 BCEDLO C#CC[N@@H+]1CCN2CC(F)(F)C[C@H]2C1 ZINC000828785895 587461717 /nfs/dbraw/zinc/46/17/17/587461717.db2.gz AGRFYPNSSMCOMN-VIFPVBQESA-N 1 2 200.232 0.645 20 30 BCEDLO C#CC[N@H+]1CCN2CC(F)(F)C[C@H]2C1 ZINC000828785895 587461718 /nfs/dbraw/zinc/46/17/18/587461718.db2.gz AGRFYPNSSMCOMN-VIFPVBQESA-N 1 2 200.232 0.645 20 30 BCEDLO CC[C@H](C#N)C(=O)Nc1cc2n(n1)CC[N@H+](C)C2 ZINC000829391005 587495335 /nfs/dbraw/zinc/49/53/35/587495335.db2.gz IKNZFRZGZIXGER-SECBINFHSA-N 1 2 247.302 0.817 20 30 BCEDLO CC[C@H](C#N)C(=O)Nc1cc2n(n1)CC[N@@H+](C)C2 ZINC000829391005 587495337 /nfs/dbraw/zinc/49/53/37/587495337.db2.gz IKNZFRZGZIXGER-SECBINFHSA-N 1 2 247.302 0.817 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1CCOC[C@@H]1C1CCC1 ZINC000830242816 587543499 /nfs/dbraw/zinc/54/34/99/587543499.db2.gz CHZNUSLNLFHXNN-GFCCVEGCSA-N 1 2 236.315 0.237 20 30 BCEDLO C#CCNC(=O)C[N@H+]1CCOC[C@@H]1C1CCC1 ZINC000830242816 587543500 /nfs/dbraw/zinc/54/35/00/587543500.db2.gz CHZNUSLNLFHXNN-GFCCVEGCSA-N 1 2 236.315 0.237 20 30 BCEDLO CC(C)C#CC(=O)N[C@H](C)[C@H]1C[N@H+](C)CCO1 ZINC000830628314 587561433 /nfs/dbraw/zinc/56/14/33/587561433.db2.gz QYWMGZKZRPRBOG-VXGBXAGGSA-N 1 2 238.331 0.481 20 30 BCEDLO CC(C)C#CC(=O)N[C@H](C)[C@H]1C[N@@H+](C)CCO1 ZINC000830628314 587561435 /nfs/dbraw/zinc/56/14/35/587561435.db2.gz QYWMGZKZRPRBOG-VXGBXAGGSA-N 1 2 238.331 0.481 20 30 BCEDLO C=C[C@@H](O)C(=O)Nc1ccc(C)[nH+]c1N(C)C ZINC000830889006 587575099 /nfs/dbraw/zinc/57/50/99/587575099.db2.gz CPVXVRMQPHWRCG-SNVBAGLBSA-N 1 2 235.287 0.941 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+](C)Cc1ccc(C)cn1 ZINC000831047669 587583798 /nfs/dbraw/zinc/58/37/98/587583798.db2.gz CHVWZWNHXCFLTB-LBPRGKRZSA-N 1 2 245.326 0.960 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+](C)Cc1ccc(C)cn1 ZINC000831047669 587583799 /nfs/dbraw/zinc/58/37/99/587583799.db2.gz CHVWZWNHXCFLTB-LBPRGKRZSA-N 1 2 245.326 0.960 20 30 BCEDLO N#Cc1nc(NC(=O)C[C@@H]([NH3+])C2CC2)[nH]c1C#N ZINC000831769515 587630696 /nfs/dbraw/zinc/63/06/96/587630696.db2.gz PKFSDLCTYJASLH-SSDOTTSWSA-N 1 2 244.258 0.219 20 30 BCEDLO C#CCOCCNC(=O)[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000832102394 587645095 /nfs/dbraw/zinc/64/50/95/587645095.db2.gz FSQHVDYDJDTBIY-SNVBAGLBSA-N 1 2 247.298 0.281 20 30 BCEDLO C#CCOCCNC(=O)[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000832102394 587645096 /nfs/dbraw/zinc/64/50/96/587645096.db2.gz FSQHVDYDJDTBIY-SNVBAGLBSA-N 1 2 247.298 0.281 20 30 BCEDLO C#CCOCCNC(=O)[C@@H]1C[C@H]1c1c[nH+]cn1C ZINC000832103804 587645188 /nfs/dbraw/zinc/64/51/88/587645188.db2.gz WHJDFQRNRTUFBR-GHMZBOCLSA-N 1 2 247.298 0.290 20 30 BCEDLO C#CCOCCNC(=O)[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000832102393 587645261 /nfs/dbraw/zinc/64/52/61/587645261.db2.gz FSQHVDYDJDTBIY-JTQLQIEISA-N 1 2 247.298 0.281 20 30 BCEDLO C#CCOCCNC(=O)[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000832102393 587645262 /nfs/dbraw/zinc/64/52/62/587645262.db2.gz FSQHVDYDJDTBIY-JTQLQIEISA-N 1 2 247.298 0.281 20 30 BCEDLO C=CC[C@@H](CO)NC(=O)Cc1[nH]cc[nH+]1 ZINC000832154318 587646953 /nfs/dbraw/zinc/64/69/53/587646953.db2.gz UQKWATFPVWMLLF-QMMMGPOBSA-N 1 2 209.249 0.005 20 30 BCEDLO C#CCN(C(=O)Cc1[nH]cc[nH+]1)C1CC1 ZINC000832221822 587651121 /nfs/dbraw/zinc/65/11/21/587651121.db2.gz CXCAIQWNGGJVOU-UHFFFAOYSA-N 1 2 203.245 0.576 20 30 BCEDLO C#C[C@@H](C)NC(=O)[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000832425712 587659300 /nfs/dbraw/zinc/65/93/00/587659300.db2.gz QMEQBBNYJIMJMR-BDAKNGLRSA-N 1 2 217.272 0.653 20 30 BCEDLO C#C[C@@H](C)NC(=O)[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000832425712 587659301 /nfs/dbraw/zinc/65/93/01/587659301.db2.gz QMEQBBNYJIMJMR-BDAKNGLRSA-N 1 2 217.272 0.653 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000834552269 587759339 /nfs/dbraw/zinc/75/93/39/587759339.db2.gz HKLWTOGRRLNFCG-ZJUUUORDSA-N 1 2 231.299 0.995 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000834552269 587759340 /nfs/dbraw/zinc/75/93/40/587759340.db2.gz HKLWTOGRRLNFCG-ZJUUUORDSA-N 1 2 231.299 0.995 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000834552266 587759348 /nfs/dbraw/zinc/75/93/48/587759348.db2.gz HKLWTOGRRLNFCG-NXEZZACHSA-N 1 2 231.299 0.995 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000834552266 587759349 /nfs/dbraw/zinc/75/93/49/587759349.db2.gz HKLWTOGRRLNFCG-NXEZZACHSA-N 1 2 231.299 0.995 20 30 BCEDLO C#CCO[C@H](C)C(=O)O[C@@H]1CC[N@H+](CCF)C1 ZINC000835370904 587798584 /nfs/dbraw/zinc/79/85/84/587798584.db2.gz KYJUXTODEIQNHG-GHMZBOCLSA-N 1 2 243.278 0.612 20 30 BCEDLO C#CCO[C@H](C)C(=O)O[C@@H]1CC[N@@H+](CCF)C1 ZINC000835370904 587798585 /nfs/dbraw/zinc/79/85/85/587798585.db2.gz KYJUXTODEIQNHG-GHMZBOCLSA-N 1 2 243.278 0.612 20 30 BCEDLO CC#CCCNC(=O)/C=C/C[NH+]1CCOCC1 ZINC000867261510 587953248 /nfs/dbraw/zinc/95/32/48/587953248.db2.gz NFGPVIBWLDHYCE-AATRIKPKSA-N 1 2 236.315 0.404 20 30 BCEDLO CC#CCCNC(=O)/C=C\C[NH+]1CCOCC1 ZINC000867261512 587953294 /nfs/dbraw/zinc/95/32/94/587953294.db2.gz NFGPVIBWLDHYCE-WAYWQWQTSA-N 1 2 236.315 0.404 20 30 BCEDLO N#C[C@@H]1C[NH2+]C[C@@H]1NC(=O)C(F)(F)C(F)F ZINC000843463157 588113181 /nfs/dbraw/zinc/11/31/81/588113181.db2.gz UXZYXVWRNKJFQY-UHNVWZDZSA-N 1 2 239.172 0.115 20 30 BCEDLO Cn1c[nH+]cc1CCNC(=O)c1coc(C#N)c1 ZINC000867332545 588134866 /nfs/dbraw/zinc/13/48/66/588134866.db2.gz UFMGEPYZSNEWSY-UHFFFAOYSA-N 1 2 244.254 0.857 20 30 BCEDLO C#CCC[NH+]1CCN(C(=O)[C@@H]2CCC(=O)C2)CC1 ZINC000843781372 588139773 /nfs/dbraw/zinc/13/97/73/588139773.db2.gz UBOMTQGTGMZOJL-GFCCVEGCSA-N 1 2 248.326 0.523 20 30 BCEDLO C=CCC[C@@H](C)[N@@H+]1CCn2nnc(CO)c2C1 ZINC000844333691 588185769 /nfs/dbraw/zinc/18/57/69/588185769.db2.gz PNVARNIGJMMOGC-SNVBAGLBSA-N 1 2 236.319 0.941 20 30 BCEDLO C=CCC[C@@H](C)[N@H+]1CCn2nnc(CO)c2C1 ZINC000844333691 588185771 /nfs/dbraw/zinc/18/57/71/588185771.db2.gz PNVARNIGJMMOGC-SNVBAGLBSA-N 1 2 236.319 0.941 20 30 BCEDLO C#CCNC(=O)C[N@H+]1C[C@H](C)OCC12CCC2 ZINC000844423702 588191833 /nfs/dbraw/zinc/19/18/33/588191833.db2.gz WBYKHNLKQFIFLS-NSHDSACASA-N 1 2 236.315 0.379 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1C[C@H](C)OCC12CCC2 ZINC000844423702 588191835 /nfs/dbraw/zinc/19/18/35/588191835.db2.gz WBYKHNLKQFIFLS-NSHDSACASA-N 1 2 236.315 0.379 20 30 BCEDLO C#CCCCC(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000844526093 588200518 /nfs/dbraw/zinc/20/05/18/588200518.db2.gz BPAJBAKLDYHCBD-LBPRGKRZSA-N 1 2 221.304 0.750 20 30 BCEDLO C#C[C@@H](C)NC(=O)C[C@@H](C)n1cc[nH+]c1 ZINC000844563028 588202725 /nfs/dbraw/zinc/20/27/25/588202725.db2.gz VDBSERYJRYRGDK-NXEZZACHSA-N 1 2 205.261 0.972 20 30 BCEDLO C#CCNC(=O)COC(=O)C[C@H](C)n1cc[nH+]c1 ZINC000845278636 588225426 /nfs/dbraw/zinc/22/54/26/588225426.db2.gz VXYJEFHBYWAISP-JTQLQIEISA-N 1 2 249.270 0.127 20 30 BCEDLO N#CCCNC(=O)Cc1cn2c([nH+]1)CCCC2 ZINC000846036563 588254400 /nfs/dbraw/zinc/25/44/00/588254400.db2.gz XEWGANJNOJVTNO-UHFFFAOYSA-N 1 2 232.287 0.792 20 30 BCEDLO C#CCN(C(=O)[C@@H](O)c1c[nH+]c[nH]1)C1CC1 ZINC000867426624 588268061 /nfs/dbraw/zinc/26/80/61/588268061.db2.gz WYUGPRIKMPBWRP-JTQLQIEISA-N 1 2 219.244 0.067 20 30 BCEDLO C=C[C@H](C)ONC(=O)[C@@H](C)C[NH+]1CCOCC1 ZINC000846546563 588274308 /nfs/dbraw/zinc/27/43/08/588274308.db2.gz CZHWDNJQGJZICJ-QWRGUYRKSA-N 1 2 242.319 0.577 20 30 BCEDLO C=C[C@H](C)ONC(=O)CCc1c[nH+]cn1C ZINC000846553296 588276348 /nfs/dbraw/zinc/27/63/48/588276348.db2.gz AAILOCJRPRUJSI-VIFPVBQESA-N 1 2 223.276 0.975 20 30 BCEDLO CCN1C[C@@H](C[N@H+](C)C[C@H](C)C#N)OC1=O ZINC000846794717 588288269 /nfs/dbraw/zinc/28/82/69/588288269.db2.gz YBEAJFWIFYOJSQ-NXEZZACHSA-N 1 2 225.292 0.919 20 30 BCEDLO CCN1C[C@@H](C[N@@H+](C)C[C@H](C)C#N)OC1=O ZINC000846794717 588288270 /nfs/dbraw/zinc/28/82/70/588288270.db2.gz YBEAJFWIFYOJSQ-NXEZZACHSA-N 1 2 225.292 0.919 20 30 BCEDLO C=CCCn1cc(C[N@H+]2C[C@H]3C[C@@]3(CO)C2)nn1 ZINC000846866097 588294084 /nfs/dbraw/zinc/29/40/84/588294084.db2.gz BHAFZJOIZGNDCB-YPMHNXCESA-N 1 2 248.330 0.668 20 30 BCEDLO C=CCCn1cc(C[N@@H+]2C[C@H]3C[C@@]3(CO)C2)nn1 ZINC000846866097 588294085 /nfs/dbraw/zinc/29/40/85/588294085.db2.gz BHAFZJOIZGNDCB-YPMHNXCESA-N 1 2 248.330 0.668 20 30 BCEDLO C#C[C@H]1CCC[N@@H+](Cc2n[nH]c(=O)[nH]2)C1 ZINC000847021077 588302879 /nfs/dbraw/zinc/30/28/79/588302879.db2.gz IQTZLSGJJRVCGO-QMMMGPOBSA-N 1 2 206.249 0.356 20 30 BCEDLO C#C[C@H]1CCC[N@H+](Cc2n[nH]c(=O)[nH]2)C1 ZINC000847021077 588302880 /nfs/dbraw/zinc/30/28/80/588302880.db2.gz IQTZLSGJJRVCGO-QMMMGPOBSA-N 1 2 206.249 0.356 20 30 BCEDLO C#CCN(CC#N)C(=O)[C@@H]1CCc2c[nH+]cn2C1 ZINC000847177961 588308944 /nfs/dbraw/zinc/30/89/44/588308944.db2.gz NIQYBZGNMMMQHH-LLVKDONJSA-N 1 2 242.282 0.431 20 30 BCEDLO C#CCCNC(=O)[C@@H](C)Cc1c[nH+]c[nH]1 ZINC000847496280 588314897 /nfs/dbraw/zinc/31/48/97/588314897.db2.gz LUOLGFWEUDWCHV-VIFPVBQESA-N 1 2 205.261 0.728 20 30 BCEDLO C#CCCNC(=O)[C@@H](C)Cc1c[nH]c[nH+]1 ZINC000847496280 588314899 /nfs/dbraw/zinc/31/48/99/588314899.db2.gz LUOLGFWEUDWCHV-VIFPVBQESA-N 1 2 205.261 0.728 20 30 BCEDLO C#CCOCCC(=O)NCc1[nH+]ccn1CC ZINC000848174976 588365028 /nfs/dbraw/zinc/36/50/28/588365028.db2.gz ZZYOVANCDOFGIK-UHFFFAOYSA-N 1 2 235.287 0.559 20 30 BCEDLO C#CCO[C@H](C)C(=O)NCc1[nH+]ccn1CC ZINC000848174582 588365115 /nfs/dbraw/zinc/36/51/15/588365115.db2.gz OWNVAIAXDNBPBS-SNVBAGLBSA-N 1 2 235.287 0.558 20 30 BCEDLO C[NH+]1CCN(N=Cc2cccc(F)c2N)CC1 ZINC000848399984 588377489 /nfs/dbraw/zinc/37/74/89/588377489.db2.gz YDGINBVSSVSDQL-UHFFFAOYSA-N 1 2 236.294 0.989 20 30 BCEDLO CCn1nncc1C=NNCCCn1cc[nH+]c1 ZINC000848416320 588381426 /nfs/dbraw/zinc/38/14/26/588381426.db2.gz GZDMZPLYPCWWES-UHFFFAOYSA-N 1 2 247.306 0.508 20 30 BCEDLO CC(=NNCCCn1cc[nH+]c1)c1cn(C)nn1 ZINC000848416810 588381477 /nfs/dbraw/zinc/38/14/77/588381477.db2.gz ZIZSLWPDBDSIRD-UHFFFAOYSA-N 1 2 247.306 0.416 20 30 BCEDLO C#C[C@@H]1CCC[N@@H+](Cn2cnc(C(=O)OC)n2)C1 ZINC000848492927 588386725 /nfs/dbraw/zinc/38/67/25/588386725.db2.gz HRSGMQNSJZCSDE-SNVBAGLBSA-N 1 2 248.286 0.367 20 30 BCEDLO C#C[C@@H]1CCC[N@H+](Cn2cnc(C(=O)OC)n2)C1 ZINC000848492927 588386727 /nfs/dbraw/zinc/38/67/27/588386727.db2.gz HRSGMQNSJZCSDE-SNVBAGLBSA-N 1 2 248.286 0.367 20 30 BCEDLO CC#CC[NH2+]Cc1cn(C[C@@H]2CCC(=O)O2)nn1 ZINC000849146305 588455424 /nfs/dbraw/zinc/45/54/24/588455424.db2.gz HEPSBDISQOQIDE-NSHDSACASA-N 1 2 248.286 0.097 20 30 BCEDLO C#CCCS(=O)(=O)N(C)Cc1c[nH+]c[nH]1 ZINC000849406687 588477128 /nfs/dbraw/zinc/47/71/28/588477128.db2.gz AMQGJBOMKZFZQJ-UHFFFAOYSA-N 1 2 227.289 0.195 20 30 BCEDLO C#CCCS(=O)(=O)N(C)Cc1c[nH]c[nH+]1 ZINC000849406687 588477129 /nfs/dbraw/zinc/47/71/29/588477129.db2.gz AMQGJBOMKZFZQJ-UHFFFAOYSA-N 1 2 227.289 0.195 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1nc(C)c[nH]1)[C@H]1CCCO1 ZINC000850251309 588531841 /nfs/dbraw/zinc/53/18/41/588531841.db2.gz RYUPEQLHVXJLHL-GHMZBOCLSA-N 1 2 219.288 0.989 20 30 BCEDLO C#CCOCC[NH+]1CCN(C(=O)C(C)C)CC1 ZINC000851711848 588615159 /nfs/dbraw/zinc/61/51/59/588615159.db2.gz GWTWDARQCLMQHR-UHFFFAOYSA-N 1 2 238.331 0.436 20 30 BCEDLO C#CCOCC[NH2+][C@H](C)c1ncn(C)n1 ZINC000851965288 588645149 /nfs/dbraw/zinc/64/51/49/588645149.db2.gz PFOQWOCWKOYJKM-SECBINFHSA-N 1 2 208.265 0.116 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1cc(OC)no1)[C@H]1CCCO1 ZINC000851950814 588647256 /nfs/dbraw/zinc/64/72/56/588647256.db2.gz RXHSRUKKORHAKJ-GHMZBOCLSA-N 1 2 236.271 0.954 20 30 BCEDLO C=C(Cl)C[N@@H+]1CCC[C@@]2(C1)NC(=O)NC2=O ZINC000852000279 588653991 /nfs/dbraw/zinc/65/39/91/588653991.db2.gz RLKIMQSBIBFKCX-JTQLQIEISA-N 1 2 243.694 0.413 20 30 BCEDLO C=C(Cl)C[N@H+]1CCC[C@@]2(C1)NC(=O)NC2=O ZINC000852000279 588653992 /nfs/dbraw/zinc/65/39/92/588653992.db2.gz RLKIMQSBIBFKCX-JTQLQIEISA-N 1 2 243.694 0.413 20 30 BCEDLO C#CCOCC[N@H+]1C[C@@H](CC)[S@@](=O)[C@@H](C)C1 ZINC000852039810 588657187 /nfs/dbraw/zinc/65/71/87/588657187.db2.gz HDGGOIXJORZZIC-OZVIIMIRSA-N 1 2 243.372 0.868 20 30 BCEDLO C#CCOCC[N@@H+]1C[C@@H](CC)[S@@](=O)[C@@H](C)C1 ZINC000852039810 588657188 /nfs/dbraw/zinc/65/71/88/588657188.db2.gz HDGGOIXJORZZIC-OZVIIMIRSA-N 1 2 243.372 0.868 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1C[C@@H]1CCC(=O)O1 ZINC000852161118 588668418 /nfs/dbraw/zinc/66/84/18/588668418.db2.gz FOTWQCIBFIPRAF-UWVGGRQHSA-N 1 2 209.245 0.026 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1C[C@@H]1CCC(=O)O1 ZINC000852161118 588668419 /nfs/dbraw/zinc/66/84/19/588668419.db2.gz FOTWQCIBFIPRAF-UWVGGRQHSA-N 1 2 209.245 0.026 20 30 BCEDLO N#CCC[N@H+]1CCC2=C(CCC(=O)N2)C1 ZINC000852301685 588677136 /nfs/dbraw/zinc/67/71/36/588677136.db2.gz PYRHTTUECVLHCD-UHFFFAOYSA-N 1 2 205.261 0.770 20 30 BCEDLO N#CCC[N@@H+]1CCC2=C(CCC(=O)N2)C1 ZINC000852301685 588677137 /nfs/dbraw/zinc/67/71/37/588677137.db2.gz PYRHTTUECVLHCD-UHFFFAOYSA-N 1 2 205.261 0.770 20 30 BCEDLO C[C@@H]([NH2+]CC(=O)NCCC#N)c1cscn1 ZINC000852419173 588681897 /nfs/dbraw/zinc/68/18/97/588681897.db2.gz HHZZHWPBQJSYMF-MRVPVSSYSA-N 1 2 238.316 0.824 20 30 BCEDLO COC(=O)[C@](C)(CCF)[NH2+]CCO[C@@H](C)C#N ZINC000852578939 588691484 /nfs/dbraw/zinc/69/14/84/588691484.db2.gz WKNBISDFIIGBMI-ONGXEEELSA-N 1 2 246.282 0.796 20 30 BCEDLO CC[N@H+](CCCOC(=O)NC(N)=O)[C@H](C)C#N ZINC000852645459 588693900 /nfs/dbraw/zinc/69/39/00/588693900.db2.gz DYNLOUGESRQVPV-MRVPVSSYSA-N 1 2 242.279 0.415 20 30 BCEDLO CC[N@@H+](CCCOC(=O)NC(N)=O)[C@H](C)C#N ZINC000852645459 588693901 /nfs/dbraw/zinc/69/39/01/588693901.db2.gz DYNLOUGESRQVPV-MRVPVSSYSA-N 1 2 242.279 0.415 20 30 BCEDLO C#CCC[N@@H+](CCOC)Cc1nncn1C ZINC000852750904 588700148 /nfs/dbraw/zinc/70/01/48/588700148.db2.gz IXSQQQNUTLUGCB-UHFFFAOYSA-N 1 2 222.292 0.287 20 30 BCEDLO C#CCC[N@H+](CCOC)Cc1nncn1C ZINC000852750904 588700149 /nfs/dbraw/zinc/70/01/49/588700149.db2.gz IXSQQQNUTLUGCB-UHFFFAOYSA-N 1 2 222.292 0.287 20 30 BCEDLO C#CCOCC[N@@H+]1CCO[C@](C)(C(F)F)C1 ZINC000852783919 588702427 /nfs/dbraw/zinc/70/24/27/588702427.db2.gz YMIGJEOHGZGZAZ-NSHDSACASA-N 1 2 233.258 0.992 20 30 BCEDLO C#CCOCC[N@H+]1CCO[C@](C)(C(F)F)C1 ZINC000852783919 588702428 /nfs/dbraw/zinc/70/24/28/588702428.db2.gz YMIGJEOHGZGZAZ-NSHDSACASA-N 1 2 233.258 0.992 20 30 BCEDLO C#C[C@@H]1COCCN1Cc1[nH]cc(C)[nH+]1 ZINC000862393645 589208404 /nfs/dbraw/zinc/20/84/04/589208404.db2.gz VMCGVJNSTIPGQH-SNVBAGLBSA-N 1 2 205.261 0.552 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NCc1ccns1 ZINC000862411908 589210958 /nfs/dbraw/zinc/21/09/58/589210958.db2.gz KNDBGYCQWLLJOF-NSHDSACASA-N 1 2 249.339 0.857 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NCc1ccns1 ZINC000862411908 589210959 /nfs/dbraw/zinc/21/09/59/589210959.db2.gz KNDBGYCQWLLJOF-NSHDSACASA-N 1 2 249.339 0.857 20 30 BCEDLO C#CC[C@H](COC)[NH2+]Cc1cc(COC)on1 ZINC000862550307 589220690 /nfs/dbraw/zinc/22/06/90/589220690.db2.gz LCLZHZJUEOYGNG-SNVBAGLBSA-N 1 2 238.287 0.949 20 30 BCEDLO Cc1cc(=O)nc(NN=C2C[N@H+]3C[C@@H]2CCC3)[nH]1 ZINC000863062848 589253324 /nfs/dbraw/zinc/25/33/24/589253324.db2.gz IRPASLOULQYJCD-VIFPVBQESA-N 1 2 247.302 0.984 20 30 BCEDLO C#CC[C@H](COC)NC(=O)CCc1c[nH+]cn1C ZINC000863804108 589319666 /nfs/dbraw/zinc/31/96/66/589319666.db2.gz LBKVFUFWZLEWER-LLVKDONJSA-N 1 2 249.314 0.507 20 30 BCEDLO C#CCC(CC#C)C(=O)NC[C@@H]1COCC[N@H+]1C ZINC000863939847 589328134 /nfs/dbraw/zinc/32/81/34/589328134.db2.gz OTGBXIIDRDDFIK-CYBMUJFWSA-N 1 2 248.326 0.096 20 30 BCEDLO C#CCC(CC#C)C(=O)NC[C@@H]1COCC[N@@H+]1C ZINC000863939847 589328136 /nfs/dbraw/zinc/32/81/36/589328136.db2.gz OTGBXIIDRDDFIK-CYBMUJFWSA-N 1 2 248.326 0.096 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@H]2CC2(C)C)CC1 ZINC000120090744 589375771 /nfs/dbraw/zinc/37/57/71/589375771.db2.gz LUNWHUVTMZEFCN-LLVKDONJSA-N 1 2 220.316 0.810 20 30 BCEDLO N#C[C@]1(C(=O)NCCn2cc[nH+]c2)CCCOC1 ZINC000864867946 589398722 /nfs/dbraw/zinc/39/87/22/589398722.db2.gz PXAYGGJTVFLSFT-GFCCVEGCSA-N 1 2 248.286 0.320 20 30 BCEDLO N#CC1(NC(=O)/C=C/C[NH+]2CCOCC2)CCC1 ZINC000865025728 589405511 /nfs/dbraw/zinc/40/55/11/589405511.db2.gz YYWOESHYDQSYAB-HNQUOIGGSA-N 1 2 249.314 0.437 20 30 BCEDLO CN(CC#N)C(=O)[C@@H]1CCC[N@H+](CC(F)F)C1 ZINC000865068569 589406014 /nfs/dbraw/zinc/40/60/14/589406014.db2.gz UARNVIXGKOIFCY-SECBINFHSA-N 1 2 245.273 0.945 20 30 BCEDLO CN(CC#N)C(=O)[C@@H]1CCC[N@@H+](CC(F)F)C1 ZINC000865068569 589406015 /nfs/dbraw/zinc/40/60/15/589406015.db2.gz UARNVIXGKOIFCY-SECBINFHSA-N 1 2 245.273 0.945 20 30 BCEDLO N#CCCN(CC1CC1)C(=O)[C@@H](O)c1c[nH+]c[nH]1 ZINC000865164639 589412373 /nfs/dbraw/zinc/41/23/73/589412373.db2.gz LDAPCSNMDNLCCB-NSHDSACASA-N 1 2 248.286 0.595 20 30 BCEDLO C=CC[N@@H+](CC(=O)OCC)C[C@H](C)CO ZINC000120721706 589461454 /nfs/dbraw/zinc/46/14/54/589461454.db2.gz XNJMZVYABCZCPK-JTQLQIEISA-N 1 2 215.293 0.666 20 30 BCEDLO C=CC[N@H+](CC(=O)OCC)C[C@H](C)CO ZINC000120721706 589461455 /nfs/dbraw/zinc/46/14/55/589461455.db2.gz XNJMZVYABCZCPK-JTQLQIEISA-N 1 2 215.293 0.666 20 30 BCEDLO COCC[N@H+](CCC#N)CC[C@@H]1CCOC1=O ZINC000120729733 589461636 /nfs/dbraw/zinc/46/16/36/589461636.db2.gz XPBGBJXLPOCUSV-LLVKDONJSA-N 1 2 240.303 0.802 20 30 BCEDLO COCC[N@@H+](CCC#N)CC[C@@H]1CCOC1=O ZINC000120729733 589461637 /nfs/dbraw/zinc/46/16/37/589461637.db2.gz XPBGBJXLPOCUSV-LLVKDONJSA-N 1 2 240.303 0.802 20 30 BCEDLO C#CCCNC(=O)/C=C\C[NH+]1CCOCC1 ZINC000865852207 589465114 /nfs/dbraw/zinc/46/51/14/589465114.db2.gz PCCAMJHCPAZYCG-PLNGDYQASA-N 1 2 222.288 0.014 20 30 BCEDLO C#C[C@H]1CCCN(c2nc(C)[nH+]c(N)n2)C1 ZINC000865915888 589468500 /nfs/dbraw/zinc/46/85/00/589468500.db2.gz IDTJCNXQMZUEAW-VIFPVBQESA-N 1 2 217.276 0.612 20 30 BCEDLO C#C[C@H]1CCCN(c2nc(N)nc(C)[nH+]2)C1 ZINC000865915888 589468501 /nfs/dbraw/zinc/46/85/01/589468501.db2.gz IDTJCNXQMZUEAW-VIFPVBQESA-N 1 2 217.276 0.612 20 30 BCEDLO N#Cc1cncnc1N[C@H]1CCC[N@@H+](CCF)C1 ZINC000865927863 589469075 /nfs/dbraw/zinc/46/90/75/589469075.db2.gz JJJUSMHUDXHWJX-NSHDSACASA-N 1 2 249.293 0.616 20 30 BCEDLO N#Cc1cncnc1N[C@H]1CCC[N@H+](CCF)C1 ZINC000865927863 589469076 /nfs/dbraw/zinc/46/90/76/589469076.db2.gz JJJUSMHUDXHWJX-NSHDSACASA-N 1 2 249.293 0.616 20 30 BCEDLO CC#CCOC(=O)[C@@H](C)[NH+]1CCSCC1 ZINC000120809726 589469305 /nfs/dbraw/zinc/46/93/05/589469305.db2.gz LPNCKSPBEMTCLH-SNVBAGLBSA-N 1 2 227.329 0.990 20 30 BCEDLO CC(C)[NH+]1CC(NC(=O)c2coc(C#N)c2)C1 ZINC000867525168 589524320 /nfs/dbraw/zinc/52/43/20/589524320.db2.gz WBXWRXCSWXCTAQ-UHFFFAOYSA-N 1 2 233.271 0.974 20 30 BCEDLO CC1(C#N)CN(C(=O)/C=C/C[NH+]2CCOCC2)C1 ZINC000867959364 589541287 /nfs/dbraw/zinc/54/12/87/589541287.db2.gz XADOZVYROVFXDQ-NSCUHMNNSA-N 1 2 249.314 0.247 20 30 BCEDLO C#CC1CCN(C(=O)[C@@H](O)c2c[nH+]c[nH]2)CC1 ZINC000869084116 589586230 /nfs/dbraw/zinc/58/62/30/589586230.db2.gz XBAVXGDAAQPQOO-NSHDSACASA-N 1 2 233.271 0.315 20 30 BCEDLO C=CCCNC(=O)/C=C/C[NH+]1CCOCC1 ZINC000869239584 589592488 /nfs/dbraw/zinc/59/24/88/589592488.db2.gz UWXHHIKFSIXTNH-SNAWJCMRSA-N 1 2 224.304 0.567 20 30 BCEDLO C[C@@H](C#N)N(C(=O)[C@H](O)c1c[nH+]c[nH]1)C1CC1 ZINC000869254757 589594779 /nfs/dbraw/zinc/59/47/79/589594779.db2.gz VUSFEKKYRGQULE-OIBJUYFYSA-N 1 2 234.259 0.346 20 30 BCEDLO CCN(C(=O)[C@@H](O)c1c[nH+]c[nH]1)[C@@H](C)C#N ZINC000869285579 589596154 /nfs/dbraw/zinc/59/61/54/589596154.db2.gz QWVXMKDWDKTXFH-CBAPKCEASA-N 1 2 222.248 0.204 20 30 BCEDLO C=C[C@@H]([NH2+]CCC[C@H]1CCOC1=O)C(=O)OC ZINC000871933615 589833824 /nfs/dbraw/zinc/83/38/24/589833824.db2.gz SSTHTXITGJITAK-VHSXEESVSA-N 1 2 241.287 0.647 20 30 BCEDLO C=C[C@H]([NH2+]CCC[C@H]1CCOC1=O)C(=O)OC ZINC000871933614 589833962 /nfs/dbraw/zinc/83/39/62/589833962.db2.gz SSTHTXITGJITAK-UWVGGRQHSA-N 1 2 241.287 0.647 20 30 BCEDLO C=C[C@H]([NH2+]CCC[C@@H]1CCOC1=O)C(=O)OC ZINC000871933616 589834453 /nfs/dbraw/zinc/83/44/53/589834453.db2.gz SSTHTXITGJITAK-ZJUUUORDSA-N 1 2 241.287 0.647 20 30 BCEDLO CN1CCN(C(=O)CC#N)Cc2ccc[nH+]c21 ZINC000872307919 589908909 /nfs/dbraw/zinc/90/89/09/589908909.db2.gz ORXZCKAXBKPFPA-UHFFFAOYSA-N 1 2 230.271 0.774 20 30 BCEDLO C(=NNC1CC1)c1c[nH]c2nc[nH+]cc12 ZINC000872365375 589920499 /nfs/dbraw/zinc/92/04/99/589920499.db2.gz OAADFGDUJGKOOA-UHFFFAOYSA-N 1 2 201.233 0.995 20 30 BCEDLO CC(N=Nc1nc[nH]n1)c1cn(C)c[nH+]1 ZINC000872374536 589925201 /nfs/dbraw/zinc/92/52/01/589925201.db2.gz ZVIUQDLLQJMEIU-UHFFFAOYSA-N 1 2 205.225 0.374 20 30 BCEDLO O[C@@H]1CCC[C@H]1NN=Cc1c[nH]c2nc[nH+]cc12 ZINC000872385620 589929563 /nfs/dbraw/zinc/92/95/63/589929563.db2.gz KASVKQMWEXMXIT-GHMZBOCLSA-N 1 2 245.286 0.746 20 30 BCEDLO C#CCN(C(=O)[C@H]1COCC[N@H+]1CC)C1CC1 ZINC000875556505 590165710 /nfs/dbraw/zinc/16/57/10/590165710.db2.gz RBHAEALVQHJIJV-GFCCVEGCSA-N 1 2 236.315 0.331 20 30 BCEDLO C#CCN(C(=O)[C@H]1COCC[N@@H+]1CC)C1CC1 ZINC000875556505 590165711 /nfs/dbraw/zinc/16/57/11/590165711.db2.gz RBHAEALVQHJIJV-GFCCVEGCSA-N 1 2 236.315 0.331 20 30 BCEDLO C=C(C)CONC(=O)NC[C@H]1COCC[N@H+]1C ZINC000875699537 590168602 /nfs/dbraw/zinc/16/86/02/590168602.db2.gz RKLVFIAHFCEVRR-JTQLQIEISA-N 1 2 243.307 0.124 20 30 BCEDLO C=C(C)CONC(=O)NC[C@H]1COCC[N@@H+]1C ZINC000875699537 590168603 /nfs/dbraw/zinc/16/86/03/590168603.db2.gz RKLVFIAHFCEVRR-JTQLQIEISA-N 1 2 243.307 0.124 20 30 BCEDLO C=C[C@H](C)ONC(=O)NC[C@H]1COCC[N@@H+]1C ZINC000875699969 590168878 /nfs/dbraw/zinc/16/88/78/590168878.db2.gz YBVOMSULWRPCCH-UWVGGRQHSA-N 1 2 243.307 0.122 20 30 BCEDLO C=C[C@H](C)ONC(=O)NC[C@H]1COCC[N@H+]1C ZINC000875699969 590168879 /nfs/dbraw/zinc/16/88/79/590168879.db2.gz YBVOMSULWRPCCH-UWVGGRQHSA-N 1 2 243.307 0.122 20 30 BCEDLO Cc1ccnn1CC(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000875704248 590169134 /nfs/dbraw/zinc/16/91/34/590169134.db2.gz CEZSBCLYOKFOOF-LBPRGKRZSA-N 1 2 249.318 0.152 20 30 BCEDLO C#CC[N@@H+](CC)Cc1cn(C[C@@H]2CCCO2)nn1 ZINC000876638919 590224787 /nfs/dbraw/zinc/22/47/87/590224787.db2.gz JQVPLGJTDXFZKA-ZDUSSCGKSA-N 1 2 248.330 0.912 20 30 BCEDLO C#CC[N@H+](CC)Cc1cn(C[C@@H]2CCCO2)nn1 ZINC000876638919 590224788 /nfs/dbraw/zinc/22/47/88/590224788.db2.gz JQVPLGJTDXFZKA-ZDUSSCGKSA-N 1 2 248.330 0.912 20 30 BCEDLO C#CC[C@H]([NH2+][C@@H](C)[C@H](C)OC)C(=O)OC ZINC000877583400 590366402 /nfs/dbraw/zinc/36/64/02/590366402.db2.gz QETZRMWPBXCKEC-GUBZILKMSA-N 1 2 213.277 0.564 20 30 BCEDLO C#CC[C@H]([NH2+][C@H](C)[C@H]1CCCO1)C(=O)OC ZINC000877583291 590366932 /nfs/dbraw/zinc/36/69/32/590366932.db2.gz OAXCRBZZWOYSJS-OUAUKWLOSA-N 1 2 225.288 0.708 20 30 BCEDLO COC(=O)CCN(CC#N)Cc1[nH+]ccn1C ZINC000877708943 590398466 /nfs/dbraw/zinc/39/84/66/590398466.db2.gz AKVLYGBJHIYUTL-UHFFFAOYSA-N 1 2 236.275 0.309 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@H+](CC)CC(=O)NC ZINC000877985917 590466066 /nfs/dbraw/zinc/46/60/66/590466066.db2.gz BRCBHCMBJZWBHB-VIFPVBQESA-N 1 2 228.292 0.172 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@@H+](CC)CC(=O)NC ZINC000877985917 590466068 /nfs/dbraw/zinc/46/60/68/590466068.db2.gz BRCBHCMBJZWBHB-VIFPVBQESA-N 1 2 228.292 0.172 20 30 BCEDLO C=CC[C@H]([NH2+][C@@H](C)Cn1cccn1)C(=O)OC ZINC000878079532 590487306 /nfs/dbraw/zinc/48/73/06/590487306.db2.gz XHOHLIANKCKNDB-QWRGUYRKSA-N 1 2 237.303 0.979 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@H+](C)CCn1cccn1 ZINC000878096304 590492491 /nfs/dbraw/zinc/49/24/91/590492491.db2.gz OFNHAXZIDCENHR-LLVKDONJSA-N 1 2 237.303 0.933 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@@H+](C)CCn1cccn1 ZINC000878096304 590492493 /nfs/dbraw/zinc/49/24/93/590492493.db2.gz OFNHAXZIDCENHR-LLVKDONJSA-N 1 2 237.303 0.933 20 30 BCEDLO C#CC[NH+](CC#C)[C@H]1CCN(C2CCC2)C1=O ZINC000878153023 590508021 /nfs/dbraw/zinc/50/80/21/590508021.db2.gz OTRTYRMFALGMDH-ZDUSSCGKSA-N 1 2 230.311 0.708 20 30 BCEDLO C=CC[C@H](C)N1CC[NH+](CC[S@](C)=O)CC1 ZINC000878254938 590529445 /nfs/dbraw/zinc/52/94/45/590529445.db2.gz KCLOPXHCAQJXMA-LRDDRELGSA-N 1 2 244.404 0.947 20 30 BCEDLO C=CC[C@@H](C)N1CC[NH+](CC[S@@](C)=O)CC1 ZINC000878254939 590529861 /nfs/dbraw/zinc/52/98/61/590529861.db2.gz KCLOPXHCAQJXMA-MLGOLLRUSA-N 1 2 244.404 0.947 20 30 BCEDLO C#CC[N@@H+](C)Cc1cn(C)nc1[N+](=O)[O-] ZINC000878501650 590580934 /nfs/dbraw/zinc/58/09/34/590580934.db2.gz RBHBJPMIKRLHNT-UHFFFAOYSA-N 1 2 208.221 0.393 20 30 BCEDLO C#CC[N@H+](C)Cc1cn(C)nc1[N+](=O)[O-] ZINC000878501650 590580937 /nfs/dbraw/zinc/58/09/37/590580937.db2.gz RBHBJPMIKRLHNT-UHFFFAOYSA-N 1 2 208.221 0.393 20 30 BCEDLO C#C[C@H](C)[N@H+](C)CC(=O)Nc1ccccn1 ZINC000878516597 590584736 /nfs/dbraw/zinc/58/47/36/590584736.db2.gz IGHBHTCICCAGOX-JTQLQIEISA-N 1 2 217.272 0.974 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)CC(=O)Nc1ccccn1 ZINC000878516597 590584737 /nfs/dbraw/zinc/58/47/37/590584737.db2.gz IGHBHTCICCAGOX-JTQLQIEISA-N 1 2 217.272 0.974 20 30 BCEDLO C#C[C@@](C)(CC)[NH2+]CC(=O)N=S(C)(C)=O ZINC000878660072 590604359 /nfs/dbraw/zinc/60/43/59/590604359.db2.gz CZCFNIUKEDZKAI-JTQLQIEISA-N 1 2 230.333 0.632 20 30 BCEDLO C=CC[C@H](C(=O)OC)[NH+]1CCN(OC)CC1 ZINC000878687644 590609806 /nfs/dbraw/zinc/60/98/06/590609806.db2.gz SATSDUOQZMMHFL-SNVBAGLBSA-N 1 2 228.292 0.283 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@@H+]1CC[C@@H](NC(C)=O)C1 ZINC000878720574 590615716 /nfs/dbraw/zinc/61/57/16/590615716.db2.gz NGUIOJLGPURXJO-MNOVXSKESA-N 1 2 240.303 0.315 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@H+]1CC[C@@H](NC(C)=O)C1 ZINC000878720574 590615717 /nfs/dbraw/zinc/61/57/17/590615717.db2.gz NGUIOJLGPURXJO-MNOVXSKESA-N 1 2 240.303 0.315 20 30 BCEDLO C[C@@H](CC#N)[NH2+]CC(=O)N1CCO[C@H](C)C1 ZINC000878816586 590627490 /nfs/dbraw/zinc/62/74/90/590627490.db2.gz HHUBGJWQUIRFOI-VHSXEESVSA-N 1 2 225.292 0.125 20 30 BCEDLO C#C[C@@H](CO)NC(=O)Nc1ccc(C)[nH+]c1C ZINC000878908266 590645441 /nfs/dbraw/zinc/64/54/41/590645441.db2.gz MIELNLNSZSYCKI-JTQLQIEISA-N 1 2 233.271 0.814 20 30 BCEDLO C#CC[N@@H+](CC(=O)NCC(C)C)C1CSC1 ZINC000878913301 590648519 /nfs/dbraw/zinc/64/85/19/590648519.db2.gz JFHPMZNZSMEIOS-UHFFFAOYSA-N 1 2 240.372 0.809 20 30 BCEDLO C#CC[N@H+](CC(=O)NCC(C)C)C1CSC1 ZINC000878913301 590648521 /nfs/dbraw/zinc/64/85/21/590648521.db2.gz JFHPMZNZSMEIOS-UHFFFAOYSA-N 1 2 240.372 0.809 20 30 BCEDLO C#CC[N@@H+](CC(=O)N[C@@H](C)CC)C1CSC1 ZINC000878913113 590648735 /nfs/dbraw/zinc/64/87/35/590648735.db2.gz BMOGSXPVKLVXSL-JTQLQIEISA-N 1 2 240.372 0.952 20 30 BCEDLO C#CC[N@H+](CC(=O)N[C@@H](C)CC)C1CSC1 ZINC000878913113 590648737 /nfs/dbraw/zinc/64/87/37/590648737.db2.gz BMOGSXPVKLVXSL-JTQLQIEISA-N 1 2 240.372 0.952 20 30 BCEDLO C#C[C@@H](CO)NC(=O)Nc1cc(C)[nH+]cc1C ZINC000879074364 590693141 /nfs/dbraw/zinc/69/31/41/590693141.db2.gz QDKLHMWFGQUDDO-JTQLQIEISA-N 1 2 233.271 0.236 20 30 BCEDLO C#C[C@H](CO)NC(=O)Nc1cc(C)[nH+]cc1C ZINC000879074365 590693619 /nfs/dbraw/zinc/69/36/19/590693619.db2.gz QDKLHMWFGQUDDO-SNVBAGLBSA-N 1 2 233.271 0.236 20 30 BCEDLO CNC(=O)NC[C@H]1CCCC[N@@H+]1CCC#N ZINC000879334662 590749432 /nfs/dbraw/zinc/74/94/32/590749432.db2.gz MIHGHUAEWULTIJ-SNVBAGLBSA-N 1 2 224.308 0.684 20 30 BCEDLO CNC(=O)NC[C@H]1CCCC[N@H+]1CCC#N ZINC000879334662 590749436 /nfs/dbraw/zinc/74/94/36/590749436.db2.gz MIHGHUAEWULTIJ-SNVBAGLBSA-N 1 2 224.308 0.684 20 30 BCEDLO COC(=O)CC[N@H+](CC#N)C[C@H]1CCO[C@H]1C ZINC000879471870 590776147 /nfs/dbraw/zinc/77/61/47/590776147.db2.gz IHUGNWLKXXPSNU-WDEREUQCSA-N 1 2 240.303 0.800 20 30 BCEDLO COC(=O)CC[N@@H+](CC#N)C[C@H]1CCO[C@H]1C ZINC000879471870 590776151 /nfs/dbraw/zinc/77/61/51/590776151.db2.gz IHUGNWLKXXPSNU-WDEREUQCSA-N 1 2 240.303 0.800 20 30 BCEDLO C=C(C)C[NH+]1CCN([S@@](C)(=N)=O)CC1 ZINC000879939058 590891816 /nfs/dbraw/zinc/89/18/16/590891816.db2.gz KVTWNXVBFAEUPR-CQSZACIVSA-N 1 2 217.338 0.772 20 30 BCEDLO C=CCOCC[NH+]1CCN([S@](C)(=N)=O)CC1 ZINC000879947122 590894187 /nfs/dbraw/zinc/89/41/87/590894187.db2.gz IXEWRTUQBWFZOG-INIZCTEOSA-N 1 2 247.364 0.398 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)COCC2CC2)CC1 ZINC000128187190 590920459 /nfs/dbraw/zinc/92/04/59/590920459.db2.gz GNQYRFCBVLMCDN-UHFFFAOYSA-N 1 2 236.315 0.190 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)c2cnc(C)cn2)CC1 ZINC000128327243 590992346 /nfs/dbraw/zinc/99/23/46/590992346.db2.gz ITAOCYNZVHIXCI-UHFFFAOYSA-N 1 2 244.298 0.176 20 30 BCEDLO CC#CCC[N@H+](C)Cc1nnc2c(=O)[nH]ccn12 ZINC000880362846 591010892 /nfs/dbraw/zinc/01/08/92/591010892.db2.gz QEIWPNAYFLVVOE-UHFFFAOYSA-N 1 2 245.286 0.263 20 30 BCEDLO CC#CCC[N@@H+](C)Cc1nnc2c(=O)[nH]ccn12 ZINC000880362846 591010897 /nfs/dbraw/zinc/01/08/97/591010897.db2.gz QEIWPNAYFLVVOE-UHFFFAOYSA-N 1 2 245.286 0.263 20 30 BCEDLO C#CCCC[N@@H+](C)Cc1nnc2c(=O)[nH]ccn12 ZINC000880362586 591011226 /nfs/dbraw/zinc/01/12/26/591011226.db2.gz LSFKPBNHEMKDNP-UHFFFAOYSA-N 1 2 245.286 0.263 20 30 BCEDLO C#CCCC[N@H+](C)Cc1nnc2c(=O)[nH]ccn12 ZINC000880362586 591011232 /nfs/dbraw/zinc/01/12/32/591011232.db2.gz LSFKPBNHEMKDNP-UHFFFAOYSA-N 1 2 245.286 0.263 20 30 BCEDLO C=C(Br)C[N@H+]1C[C@@H]2C[C@]2(O)C1 ZINC000880417662 591026754 /nfs/dbraw/zinc/02/67/54/591026754.db2.gz RNJGOHULZXYKPK-YUMQZZPRSA-N 1 2 218.094 0.962 20 30 BCEDLO C=C(Br)C[N@@H+]1C[C@@H]2C[C@]2(O)C1 ZINC000880417662 591026759 /nfs/dbraw/zinc/02/67/59/591026759.db2.gz RNJGOHULZXYKPK-YUMQZZPRSA-N 1 2 218.094 0.962 20 30 BCEDLO CC#CC[NH2+]Cc1cn(Cc2nocc2C)nn1 ZINC000881390150 591200256 /nfs/dbraw/zinc/20/02/56/591200256.db2.gz KTVSELIZTFFJKM-UHFFFAOYSA-N 1 2 245.286 0.736 20 30 BCEDLO C#CC[NH+]1CCN(c2ncnc(C)c2C)CC1 ZINC000881787111 591271149 /nfs/dbraw/zinc/27/11/49/591271149.db2.gz XPUUXLVGLNMYFK-UHFFFAOYSA-N 1 2 230.315 0.849 20 30 BCEDLO C#CC1(F)CN(C(=O)CCCn2cc[nH+]c2)C1 ZINC000881943199 591281929 /nfs/dbraw/zinc/28/19/29/591281929.db2.gz TWCVBRLUECCDAU-UHFFFAOYSA-N 1 2 235.262 0.847 20 30 BCEDLO C#C[C@H](C)N(C)S(=O)(=O)CCn1cc[nH+]c1 ZINC000882132542 591303692 /nfs/dbraw/zinc/30/36/92/591303692.db2.gz GQEBCJCIAHOFJZ-JTQLQIEISA-N 1 2 241.316 0.166 20 30 BCEDLO C=C(C)C[C@H](CO)NC(=O)c1c[nH+]c(C)[nH]1 ZINC000882894023 591466609 /nfs/dbraw/zinc/46/66/09/591466609.db2.gz HBAARBLQZNWFSC-SECBINFHSA-N 1 2 223.276 0.775 20 30 BCEDLO C=C(C)C[C@@H](CO)NC(=O)Cc1c[nH+]cn1C ZINC000882899277 591469965 /nfs/dbraw/zinc/46/99/65/591469965.db2.gz JOCDFMREPFGZAB-JTQLQIEISA-N 1 2 237.303 0.406 20 30 BCEDLO Cc1ccc(CO[NH+]=C(N)CO)cc1C#N ZINC000883013184 591513871 /nfs/dbraw/zinc/51/38/71/591513871.db2.gz HVEXKGVLIJMKPH-UHFFFAOYSA-N 1 2 219.244 0.857 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@@H]2CC2(C)C)CC1 ZINC000133053606 591761377 /nfs/dbraw/zinc/76/13/77/591761377.db2.gz LUNWHUVTMZEFCN-NSHDSACASA-N 1 2 220.316 0.810 20 30 BCEDLO C#CC[C@H]1CCN(C(=O)NCc2c[nH+]cn2C)C1 ZINC000889054714 591776483 /nfs/dbraw/zinc/77/64/83/591776483.db2.gz FQFQVPYSAPKNBW-NSHDSACASA-N 1 2 246.314 0.975 20 30 BCEDLO CO[C@H](C)C(N)=[NH+]OC[C@@H](O)COC(C)C ZINC000133790610 591857795 /nfs/dbraw/zinc/85/77/95/591857795.db2.gz ZUNKCSZXPLEYSF-BDAKNGLRSA-N 1 2 234.296 0.096 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)NCC1(C)CC1 ZINC000884152409 591864313 /nfs/dbraw/zinc/86/43/13/591864313.db2.gz KLGHWFVXOBSYRV-VIFPVBQESA-N 1 2 240.303 0.349 20 30 BCEDLO C[C@@H]1COCC1N=NC1=[NH+][C@H]2CCCC[C@@H]2N1 ZINC000884442961 591935940 /nfs/dbraw/zinc/93/59/40/591935940.db2.gz WAXZVMOUSNTBFL-UTLUCORTSA-N 1 2 236.319 0.869 20 30 BCEDLO C#CC[N@H+]1CCC[C@@H](NS(=O)(=O)CCC)C1 ZINC000885511239 592082530 /nfs/dbraw/zinc/08/25/30/592082530.db2.gz DDCKKCWYZIKOFW-LLVKDONJSA-N 1 2 244.360 0.413 20 30 BCEDLO C#CC[N@@H+]1CCC[C@@H](NS(=O)(=O)CCC)C1 ZINC000885511239 592082535 /nfs/dbraw/zinc/08/25/35/592082535.db2.gz DDCKKCWYZIKOFW-LLVKDONJSA-N 1 2 244.360 0.413 20 30 BCEDLO CC(C)ON=C(N)C[NH+]1CCSCC1 ZINC000136083428 592093049 /nfs/dbraw/zinc/09/30/49/592093049.db2.gz SWUQLQFTXRDCMI-UHFFFAOYSA-N 1 2 217.338 0.732 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1C[C@H](O)CC1(C#N)CCC1 ZINC000886243031 592183977 /nfs/dbraw/zinc/18/39/77/592183977.db2.gz MNADYXUBJGVURR-CHWSQXEVSA-N 1 2 248.326 0.765 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1C[C@H](O)CC1(C#N)CCC1 ZINC000886243031 592183979 /nfs/dbraw/zinc/18/39/79/592183979.db2.gz MNADYXUBJGVURR-CHWSQXEVSA-N 1 2 248.326 0.765 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@@H+]1CCCn2nncc2C1 ZINC000886452675 592227331 /nfs/dbraw/zinc/22/73/31/592227331.db2.gz KXQUQSJTOSRHTQ-JTQLQIEISA-N 1 2 249.318 0.175 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@H+]1CCCn2nncc2C1 ZINC000886452675 592227333 /nfs/dbraw/zinc/22/73/33/592227333.db2.gz KXQUQSJTOSRHTQ-JTQLQIEISA-N 1 2 249.318 0.175 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1CCCn2nncc2C1 ZINC000886465040 592229108 /nfs/dbraw/zinc/22/91/08/592229108.db2.gz PJZPOACIPIBGMQ-SNVBAGLBSA-N 1 2 235.291 0.412 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1CCCn2nncc2C1 ZINC000886465040 592229110 /nfs/dbraw/zinc/22/91/10/592229110.db2.gz PJZPOACIPIBGMQ-SNVBAGLBSA-N 1 2 235.291 0.412 20 30 BCEDLO CC(C)([NH2+]CCC#N)C(=O)N1CCCC1 ZINC000886518978 592243473 /nfs/dbraw/zinc/24/34/73/592243473.db2.gz KXXKNJXDUIIIAQ-UHFFFAOYSA-N 1 2 209.293 0.891 20 30 BCEDLO CC#CC(=O)N1CCc2c([nH+]cn2CC)C1 ZINC000886615045 592275849 /nfs/dbraw/zinc/27/58/49/592275849.db2.gz VBEURAMWXNBCCX-UHFFFAOYSA-N 1 2 217.272 0.811 20 30 BCEDLO C=C[C@@](C)(O)C(=O)N1CCc2c([nH+]cn2CC)C1 ZINC000886611672 592276385 /nfs/dbraw/zinc/27/63/85/592276385.db2.gz MEDBAQWGOIVYDG-CYBMUJFWSA-N 1 2 249.314 0.725 20 30 BCEDLO C#CC[C@H]1CCN(C(=O)NCCn2cc[nH+]c2)C1 ZINC000887341106 592482929 /nfs/dbraw/zinc/48/29/29/592482929.db2.gz VGWRYBFLEJKUEW-LBPRGKRZSA-N 1 2 246.314 0.938 20 30 BCEDLO C=CC[N@@H+](CC(=O)OCC)C[C@@H]1CCC(=O)N1 ZINC000223246028 592525103 /nfs/dbraw/zinc/52/51/03/592525103.db2.gz UBXYFAJAQCNRDD-JTQLQIEISA-N 1 2 240.303 0.316 20 30 BCEDLO C=CC[N@H+](CC(=O)OCC)C[C@@H]1CCC(=O)N1 ZINC000223246028 592525106 /nfs/dbraw/zinc/52/51/06/592525106.db2.gz UBXYFAJAQCNRDD-JTQLQIEISA-N 1 2 240.303 0.316 20 30 BCEDLO C=CCCOCC(=O)NCc1cn(C)c[nH+]1 ZINC000890114515 592685234 /nfs/dbraw/zinc/68/52/34/592685234.db2.gz NQDPKJWKMVOKIN-UHFFFAOYSA-N 1 2 223.276 0.629 20 30 BCEDLO C#CC[N@H+]1CCCN(C(=O)C(C)(C)F)CC1 ZINC000980610934 635245333 /nfs/dbraw/zinc/24/53/33/635245333.db2.gz NDHSHXGLXUDPFJ-UHFFFAOYSA-N 1 2 226.295 0.902 20 30 BCEDLO C#CC[N@@H+]1CCCN(C(=O)C(C)(C)F)CC1 ZINC000980610934 635245337 /nfs/dbraw/zinc/24/53/37/635245337.db2.gz NDHSHXGLXUDPFJ-UHFFFAOYSA-N 1 2 226.295 0.902 20 30 BCEDLO COC(=O)c1cc(C[NH2+]CCC#N)cn1C ZINC000309417460 635418081 /nfs/dbraw/zinc/41/80/81/635418081.db2.gz CYGRGFBLZWZUIH-UHFFFAOYSA-N 1 2 221.260 0.815 20 30 BCEDLO Cn1c[nH+]cc1CN1CCO[C@@](C)(C#N)C1 ZINC000933602526 631452277 /nfs/dbraw/zinc/45/22/77/631452277.db2.gz ULHIZUOIYQVJHN-NSHDSACASA-N 1 2 220.276 0.535 20 30 BCEDLO N#Cc1cncc(C[N@H+]2CC[C@@H]2CO)c1 ZINC000934016742 631615068 /nfs/dbraw/zinc/61/50/68/631615068.db2.gz XCSLMTCHMHUDFI-LLVKDONJSA-N 1 2 203.245 0.520 20 30 BCEDLO N#Cc1cncc(C[N@@H+]2CC[C@@H]2CO)c1 ZINC000934016742 631615072 /nfs/dbraw/zinc/61/50/72/631615072.db2.gz XCSLMTCHMHUDFI-LLVKDONJSA-N 1 2 203.245 0.520 20 30 BCEDLO CC(C)[C@@](C)(C#N)NC(=O)C[N@@H+]1CC[C@H]1CO ZINC000934029967 631628307 /nfs/dbraw/zinc/62/83/07/631628307.db2.gz JQLZQCIYQOAGGA-CMPLNLGQSA-N 1 2 239.319 0.107 20 30 BCEDLO CC(C)[C@@](C)(C#N)NC(=O)C[N@H+]1CC[C@H]1CO ZINC000934029967 631628309 /nfs/dbraw/zinc/62/83/09/631628309.db2.gz JQLZQCIYQOAGGA-CMPLNLGQSA-N 1 2 239.319 0.107 20 30 BCEDLO C#CC1(O)C[NH+](CC[C@H]2CCCCO2)C1 ZINC000934449386 631839104 /nfs/dbraw/zinc/83/91/04/631839104.db2.gz VXGVTZPOODIRFO-LLVKDONJSA-N 1 2 209.289 0.626 20 30 BCEDLO C#CC1(O)C[NH+](C[C@@H](CC(C)C)OC)C1 ZINC000934450617 631841507 /nfs/dbraw/zinc/84/15/07/631841507.db2.gz LOVXLJXAOFWFNB-LLVKDONJSA-N 1 2 211.305 0.727 20 30 BCEDLO C#CC[N@@H+]1CCO[C@@]2(CCN(C(=O)CC)C2)C1 ZINC000972187494 631845657 /nfs/dbraw/zinc/84/56/57/631845657.db2.gz SQFOGEFQOLCLCG-ZDUSSCGKSA-N 1 2 236.315 0.333 20 30 BCEDLO C#CC[N@H+]1CCO[C@@]2(CCN(C(=O)CC)C2)C1 ZINC000972187494 631845661 /nfs/dbraw/zinc/84/56/61/631845661.db2.gz SQFOGEFQOLCLCG-ZDUSSCGKSA-N 1 2 236.315 0.333 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1CC[C@@H](O)[C@@H](F)C1 ZINC000934574530 631946823 /nfs/dbraw/zinc/94/68/23/631946823.db2.gz UBPSEQISDGPAOV-KXUCPTDWSA-N 1 2 216.256 0.320 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1CC[C@@H](O)[C@@H](F)C1 ZINC000934574530 631946826 /nfs/dbraw/zinc/94/68/26/631946826.db2.gz UBPSEQISDGPAOV-KXUCPTDWSA-N 1 2 216.256 0.320 20 30 BCEDLO CC(C)[C@H](C(=O)NO)[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000782173099 632487257 /nfs/dbraw/zinc/48/72/57/632487257.db2.gz JUFRTSOQBDADPR-KXUCPTDWSA-N 1 2 230.308 0.626 20 30 BCEDLO CC(C)[C@H](C(=O)NO)[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000782173099 632487260 /nfs/dbraw/zinc/48/72/60/632487260.db2.gz JUFRTSOQBDADPR-KXUCPTDWSA-N 1 2 230.308 0.626 20 30 BCEDLO COC(=O)[C@H]([NH2+]CCO[C@H](C)C#N)C(C)C ZINC000304268463 635938331 /nfs/dbraw/zinc/93/83/31/635938331.db2.gz VGSRQYLMCOXLGD-NXEZZACHSA-N 1 2 228.292 0.702 20 30 BCEDLO Cc1csc(C[NH2+][C@H]2CCCN(O)C2=O)n1 ZINC000895164085 636110464 /nfs/dbraw/zinc/11/04/64/636110464.db2.gz BQVJSJYJSDMLFZ-QMMMGPOBSA-N 1 2 241.316 0.921 20 30 BCEDLO C#CCNC(=O)C[NH2+][C@@H](C)c1nc(C)cs1 ZINC000309427513 633917806 /nfs/dbraw/zinc/91/78/06/633917806.db2.gz AYUAJYABSSGPNP-VIFPVBQESA-N 1 2 237.328 0.852 20 30 BCEDLO C=CCC[C@H](CO)NC(=O)Cc1[nH]cc[nH+]1 ZINC000854886143 634127239 /nfs/dbraw/zinc/12/72/39/634127239.db2.gz KUYRBODVRRRZOU-SECBINFHSA-N 1 2 223.276 0.396 20 30 BCEDLO C#CC[N@H+]1CCCN(C(=O)c2cnccn2)CC1 ZINC000980644751 635247871 /nfs/dbraw/zinc/24/78/71/635247871.db2.gz HDLHCRVIFGGLOU-UHFFFAOYSA-N 1 2 244.298 0.258 20 30 BCEDLO C#CC[N@@H+]1CCCN(C(=O)c2cnccn2)CC1 ZINC000980644751 635247877 /nfs/dbraw/zinc/24/78/77/635247877.db2.gz HDLHCRVIFGGLOU-UHFFFAOYSA-N 1 2 244.298 0.258 20 30 BCEDLO C#CC[N@H+]1CCCN(C(=O)c2ccn[nH]2)CC1 ZINC000980744344 635264652 /nfs/dbraw/zinc/26/46/52/635264652.db2.gz YPNDIVBBSPYYDP-UHFFFAOYSA-N 1 2 232.287 0.191 20 30 BCEDLO C#CC[N@@H+]1CCCN(C(=O)c2ccn[nH]2)CC1 ZINC000980744344 635264654 /nfs/dbraw/zinc/26/46/54/635264654.db2.gz YPNDIVBBSPYYDP-UHFFFAOYSA-N 1 2 232.287 0.191 20 30 BCEDLO C#CC[N@H+]1CCCN(C(=O)c2cc[nH]n2)CC1 ZINC000980744344 635264657 /nfs/dbraw/zinc/26/46/57/635264657.db2.gz YPNDIVBBSPYYDP-UHFFFAOYSA-N 1 2 232.287 0.191 20 30 BCEDLO C#CC[N@@H+]1CCCN(C(=O)c2cc[nH]n2)CC1 ZINC000980744344 635264661 /nfs/dbraw/zinc/26/46/61/635264661.db2.gz YPNDIVBBSPYYDP-UHFFFAOYSA-N 1 2 232.287 0.191 20 30 BCEDLO C#CC[N@H+]1CCCN(C(=O)c2coc(C)n2)CC1 ZINC000981033768 635312955 /nfs/dbraw/zinc/31/29/55/635312955.db2.gz QLACLYGABZHCMR-UHFFFAOYSA-N 1 2 247.298 0.764 20 30 BCEDLO C#CC[N@@H+]1CCCN(C(=O)c2coc(C)n2)CC1 ZINC000981033768 635312963 /nfs/dbraw/zinc/31/29/63/635312963.db2.gz QLACLYGABZHCMR-UHFFFAOYSA-N 1 2 247.298 0.764 20 30 BCEDLO O=C(C#CC1CC1)N1CCC[N@@H+](CCF)CC1 ZINC000981126100 635322950 /nfs/dbraw/zinc/32/29/50/635322950.db2.gz OWQRMJPIBCHTMZ-UHFFFAOYSA-N 1 2 238.306 0.904 20 30 BCEDLO O=C(C#CC1CC1)N1CCC[N@H+](CCF)CC1 ZINC000981126100 635322956 /nfs/dbraw/zinc/32/29/56/635322956.db2.gz OWQRMJPIBCHTMZ-UHFFFAOYSA-N 1 2 238.306 0.904 20 30 BCEDLO C=CC[N@@H+]1CCC[C@H]1CNC(=O)c1nc[nH]n1 ZINC001028209068 635477154 /nfs/dbraw/zinc/47/71/54/635477154.db2.gz FSSUPFFKVGWWKQ-VIFPVBQESA-N 1 2 235.291 0.185 20 30 BCEDLO C=CC[N@H+]1CCC[C@H]1CNC(=O)c1nc[nH]n1 ZINC001028209068 635477158 /nfs/dbraw/zinc/47/71/58/635477158.db2.gz FSSUPFFKVGWWKQ-VIFPVBQESA-N 1 2 235.291 0.185 20 30 BCEDLO CN(C(=O)CO[NH+]=C(N)c1ccccc1)C1CC1 ZINC000049065709 636008296 /nfs/dbraw/zinc/00/82/96/636008296.db2.gz CCRRLQJDHGFKOW-UHFFFAOYSA-N 1 2 247.298 0.944 20 30 BCEDLO C#C[C@H]1CCCCN1c1nc(C)[nH+]c(N)n1 ZINC000897360792 636423028 /nfs/dbraw/zinc/42/30/28/636423028.db2.gz QHPCZNIGUNKAQN-VIFPVBQESA-N 1 2 217.276 0.754 20 30 BCEDLO C#CCSCC(=O)NCCc1c[nH+]cn1C ZINC000897363890 636469947 /nfs/dbraw/zinc/46/99/47/636469947.db2.gz UIJIDZMAYYHNIM-UHFFFAOYSA-N 1 2 237.328 0.445 20 30 BCEDLO C[C@@H]1C[C@@H](NCC#N)CN1C(=O)Cc1c[nH+]c[nH]1 ZINC000989489264 636859543 /nfs/dbraw/zinc/85/95/43/636859543.db2.gz XCBGVQNWMIPJIS-MWLCHTKSSA-N 1 2 247.302 0.055 20 30 BCEDLO C[C@@H]1C[C@H](NCC#N)CN1C(=O)Cc1c[nH+]c[nH]1 ZINC000989489263 636859885 /nfs/dbraw/zinc/85/98/85/636859885.db2.gz XCBGVQNWMIPJIS-KOLCDFICSA-N 1 2 247.302 0.055 20 30 BCEDLO C#CCO[C@@H](C)C(=O)NCC(C)(C)n1cc[nH+]c1 ZINC000898909049 637063138 /nfs/dbraw/zinc/06/31/38/637063138.db2.gz HQEJUXRTOMQGCF-NSHDSACASA-N 1 2 249.314 0.773 20 30 BCEDLO C#CCO[C@H](C)C(=O)NCC(C)(C)n1cc[nH+]c1 ZINC000898909048 637063994 /nfs/dbraw/zinc/06/39/94/637063994.db2.gz HQEJUXRTOMQGCF-LLVKDONJSA-N 1 2 249.314 0.773 20 30 BCEDLO C=C[C@@H](C)NC(=O)/C=C(\C)C[NH+]1CCOCC1 ZINC000901017330 637221684 /nfs/dbraw/zinc/22/16/84/637221684.db2.gz HKAAWMNKYHBECP-LMMOQWNQSA-N 1 2 238.331 0.956 20 30 BCEDLO C=C[C@H](C)NC(=O)/C=C(\C)C[NH+]1CCOCC1 ZINC000901017333 637222288 /nfs/dbraw/zinc/22/22/88/637222288.db2.gz HKAAWMNKYHBECP-ZKQHCESOSA-N 1 2 238.331 0.956 20 30 BCEDLO N#C[C@H]1CCCN(C(=O)NCCn2cc[nH+]c2)C1 ZINC000905142765 637651287 /nfs/dbraw/zinc/65/12/87/637651287.db2.gz PQUOJVGTQGTFNO-LLVKDONJSA-N 1 2 247.302 0.828 20 30 BCEDLO C=CC[C@H]([NH2+]C[C@]1(C)CCC(=O)N1)C(=O)OC ZINC000905771818 637927191 /nfs/dbraw/zinc/92/71/91/637927191.db2.gz LGDDJSNXZSBCGY-CABZTGNLSA-N 1 2 240.303 0.362 20 30 BCEDLO C=C(C)C[N@@H+](C)Cc1cn(Cc2ncon2)nn1 ZINC000906285834 638126559 /nfs/dbraw/zinc/12/65/59/638126559.db2.gz LPIASSMXTJHVJH-UHFFFAOYSA-N 1 2 248.290 0.717 20 30 BCEDLO C=C(C)C[N@H+](C)Cc1cn(Cc2ncon2)nn1 ZINC000906285834 638126562 /nfs/dbraw/zinc/12/65/62/638126562.db2.gz LPIASSMXTJHVJH-UHFFFAOYSA-N 1 2 248.290 0.717 20 30 BCEDLO C#C[C@H](C)NC(=O)/C=C(/C)C[NH+]1CCOCC1 ZINC000907491011 638390941 /nfs/dbraw/zinc/39/09/41/638390941.db2.gz GXDOKEVNMNIVKF-MMRAYRKESA-N 1 2 236.315 0.403 20 30 BCEDLO C#CCN(C)C(=O)CNc1cccc[nH+]1 ZINC000907681383 638445421 /nfs/dbraw/zinc/44/54/21/638445421.db2.gz HCDJPKCTNGURME-UHFFFAOYSA-N 1 2 203.245 0.585 20 30 BCEDLO C#C[C@@H](CCC)NC(=O)Cc1c[nH]c[nH+]1 ZINC000907706619 638452181 /nfs/dbraw/zinc/45/21/81/638452181.db2.gz FEVZPZYPRVFDMQ-VIFPVBQESA-N 1 2 205.261 0.870 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)CNc1cccc[nH+]1 ZINC000907773248 638466254 /nfs/dbraw/zinc/46/62/54/638466254.db2.gz DOBCNXODLAOSRB-JTQLQIEISA-N 1 2 217.272 0.974 20 30 BCEDLO C#CCC[C@@H](O)CNC(=O)CNc1cccc[nH+]1 ZINC000907979139 638534021 /nfs/dbraw/zinc/53/40/21/638534021.db2.gz YLUBXHXRIJIMQN-LLVKDONJSA-N 1 2 247.298 0.384 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N(CC)CC(C)=O ZINC000908385040 638683160 /nfs/dbraw/zinc/68/31/60/638683160.db2.gz GSGXEUJHRYMCCZ-LBPRGKRZSA-N 1 2 236.315 0.522 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N(CC)CC(C)=O ZINC000908385040 638683175 /nfs/dbraw/zinc/68/31/75/638683175.db2.gz GSGXEUJHRYMCCZ-LBPRGKRZSA-N 1 2 236.315 0.522 20 30 BCEDLO N#Cc1cncc(C[N@H+]2CCCN(C=O)CC2)c1 ZINC000930535359 639803291 /nfs/dbraw/zinc/80/32/91/639803291.db2.gz HCCYWBPTIRSZLQ-UHFFFAOYSA-N 1 2 244.298 0.617 20 30 BCEDLO N#Cc1cncc(C[N@@H+]2CCCN(C=O)CC2)c1 ZINC000930535359 639803293 /nfs/dbraw/zinc/80/32/93/639803293.db2.gz HCCYWBPTIRSZLQ-UHFFFAOYSA-N 1 2 244.298 0.617 20 30 BCEDLO C=CCCCCC[NH+]1CC(S(N)(=O)=O)C1 ZINC000930734334 639883794 /nfs/dbraw/zinc/88/37/94/639883794.db2.gz ORJPGSBTHCEVFU-UHFFFAOYSA-N 1 2 232.349 0.706 20 30 BCEDLO N#CC[C@@H](O)C[N@@H+]1CCO[C@]2(CCSC2)C1 ZINC000930812500 639914766 /nfs/dbraw/zinc/91/47/66/639914766.db2.gz KOHWATIXRVHMOM-GHMZBOCLSA-N 1 2 242.344 0.469 20 30 BCEDLO N#CC[C@@H](O)C[N@H+]1CCO[C@]2(CCSC2)C1 ZINC000930812500 639914770 /nfs/dbraw/zinc/91/47/70/639914770.db2.gz KOHWATIXRVHMOM-GHMZBOCLSA-N 1 2 242.344 0.469 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NN1CCCC[C@@H]1C ZINC000912149437 639975553 /nfs/dbraw/zinc/97/55/53/639975553.db2.gz YZRRJDGTABEEML-STQMWFEESA-N 1 2 249.358 0.990 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NN1CCCC[C@@H]1C ZINC000912149437 639975567 /nfs/dbraw/zinc/97/55/67/639975567.db2.gz YZRRJDGTABEEML-STQMWFEESA-N 1 2 249.358 0.990 20 30 BCEDLO C#CC[N@@H+](C[C@H](O)CC#N)C1CSC1 ZINC000930960225 639998882 /nfs/dbraw/zinc/99/88/82/639998882.db2.gz INCLZCNDUSMCAU-SNVBAGLBSA-N 1 2 210.302 0.312 20 30 BCEDLO C#CC[N@H+](C[C@H](O)CC#N)C1CSC1 ZINC000930960225 639998887 /nfs/dbraw/zinc/99/88/87/639998887.db2.gz INCLZCNDUSMCAU-SNVBAGLBSA-N 1 2 210.302 0.312 20 30 BCEDLO Cn1c[nH+]cc1[C@H](CO)NC(=O)C#CC(C)(C)C ZINC000912612407 640136691 /nfs/dbraw/zinc/13/66/91/640136691.db2.gz MVHSXKOOAWXZIF-JTQLQIEISA-N 1 2 249.314 0.619 20 30 BCEDLO C=CC[C@@H]([NH2+][C@H](CC)CO)C(=O)OC ZINC000931773664 640366864 /nfs/dbraw/zinc/36/68/64/640366864.db2.gz UDLFMFQRXURJDA-RKDXNWHRSA-N 1 2 201.266 0.465 20 30 BCEDLO CC(C)(O)C[C@@H](O)C[N@@H+]1CCC[C@@H](C#N)C1 ZINC000932149710 640441683 /nfs/dbraw/zinc/44/16/83/640441683.db2.gz KLRWATSVJHAGGF-WDEREUQCSA-N 1 2 226.320 0.744 20 30 BCEDLO CC(C)(O)C[C@@H](O)C[N@H+]1CCC[C@@H](C#N)C1 ZINC000932149710 640441689 /nfs/dbraw/zinc/44/16/89/640441689.db2.gz KLRWATSVJHAGGF-WDEREUQCSA-N 1 2 226.320 0.744 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCC[C@H]1c1ccnn1C ZINC000932271841 640467941 /nfs/dbraw/zinc/46/79/41/640467941.db2.gz WFQQYEXXRXRPGD-LBPRGKRZSA-N 1 2 248.330 0.859 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCC[C@H]1c1ccnn1C ZINC000932271841 640467947 /nfs/dbraw/zinc/46/79/47/640467947.db2.gz WFQQYEXXRXRPGD-LBPRGKRZSA-N 1 2 248.330 0.859 20 30 BCEDLO C#CCNC(=O)C[NH2+][C@@H](c1ncccn1)C1CC1 ZINC000932369909 640500783 /nfs/dbraw/zinc/50/07/83/640500783.db2.gz XFNJMMHMQQYDDC-GFCCVEGCSA-N 1 2 244.298 0.267 20 30 BCEDLO CC#CCC[N@H+](CCS(C)(=O)=O)C1CC1 ZINC000157020281 640557158 /nfs/dbraw/zinc/55/71/58/640557158.db2.gz XDOFOEFBADGNNH-UHFFFAOYSA-N 1 2 229.345 0.909 20 30 BCEDLO CC#CCC[N@@H+](CCS(C)(=O)=O)C1CC1 ZINC000157020281 640557165 /nfs/dbraw/zinc/55/71/65/640557165.db2.gz XDOFOEFBADGNNH-UHFFFAOYSA-N 1 2 229.345 0.909 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)[C@@H](C)n2cccn2)C1 ZINC001030119564 640611770 /nfs/dbraw/zinc/61/17/70/640611770.db2.gz UMYPSBUTOZIZHJ-LLVKDONJSA-N 1 2 248.330 0.821 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)c2cc(C)nn2C)C1 ZINC001030136469 640625871 /nfs/dbraw/zinc/62/58/71/640625871.db2.gz MOXXXMIPGKCTIS-UHFFFAOYSA-N 1 2 248.330 0.719 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)Cc2cnn(C)c2)C1 ZINC001030143957 640630025 /nfs/dbraw/zinc/63/00/25/640630025.db2.gz VOFIUVZHSIWBCE-UHFFFAOYSA-N 1 2 248.330 0.339 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)[C@@H]2CCCOC2)C1 ZINC001030160560 640642326 /nfs/dbraw/zinc/64/23/26/640642326.db2.gz RJXJEHQAOSKIPH-LLVKDONJSA-N 1 2 236.315 0.237 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)C[C@H]2CCOC2)C1 ZINC001030176729 640661582 /nfs/dbraw/zinc/66/15/82/640661582.db2.gz ZXYNXVYMBVKZJY-LLVKDONJSA-N 1 2 236.315 0.237 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)Cc2ccn(C)n2)C1 ZINC001030294505 640736108 /nfs/dbraw/zinc/73/61/08/640736108.db2.gz JDQNDNTVQZLKSI-UHFFFAOYSA-N 1 2 248.330 0.339 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)[C@@H]2CO[C@H](C)C2)C1 ZINC001030556616 640910761 /nfs/dbraw/zinc/91/07/61/640910761.db2.gz DBCMNKSWAOBZDJ-MNOVXSKESA-N 1 2 236.315 0.235 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)[C@H]2C[C@@H](C)CO2)C1 ZINC001030700757 641278027 /nfs/dbraw/zinc/27/80/27/641278027.db2.gz ZHYAASNPLWXVQU-ZYHUDNBSSA-N 1 2 238.331 0.788 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)[C@H]2[C@@H]3COC[C@@H]32)C1 ZINC001030809966 641362520 /nfs/dbraw/zinc/36/25/20/641362520.db2.gz SPKWVQPKZGVTJR-GDNZZTSVSA-N 1 2 236.315 0.255 20 30 BCEDLO C#CC[N@@H+](CC)C[C@@H]1CCCS1(=O)=O ZINC000929785691 641558111 /nfs/dbraw/zinc/55/81/11/641558111.db2.gz CNPYIAITESBNEF-JTQLQIEISA-N 1 2 215.318 0.519 20 30 BCEDLO C#CC[N@H+](CC)C[C@@H]1CCCS1(=O)=O ZINC000929785691 641558114 /nfs/dbraw/zinc/55/81/14/641558114.db2.gz CNPYIAITESBNEF-JTQLQIEISA-N 1 2 215.318 0.519 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)[C@H]2CC[C@@H](C)O2)C1 ZINC001030982750 641563250 /nfs/dbraw/zinc/56/32/50/641563250.db2.gz PZTMRHFEVPVIQU-ZYHUDNBSSA-N 1 2 238.331 0.930 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)[C@@H]2CC23CC3)C1 ZINC001031006561 641584277 /nfs/dbraw/zinc/58/42/77/641584277.db2.gz SVADSOZRXKXHSF-NSHDSACASA-N 1 2 218.300 0.610 20 30 BCEDLO C=CCCn1cc(C(=O)NC2C[NH+](CC)C2)nn1 ZINC001031080072 641686231 /nfs/dbraw/zinc/68/62/31/641686231.db2.gz UONWDHVZMOHYDA-UHFFFAOYSA-N 1 2 249.318 0.288 20 30 BCEDLO N#CC[C@@H](O)C[N@@H+]1CCO[C@@H]([C@@H]2CCCO2)C1 ZINC000929825862 641703624 /nfs/dbraw/zinc/70/36/24/641703624.db2.gz SRRRPNRSVVPZTH-GRYCIOLGSA-N 1 2 240.303 0.141 20 30 BCEDLO N#CC[C@@H](O)C[N@H+]1CCO[C@@H]([C@@H]2CCCO2)C1 ZINC000929825862 641703628 /nfs/dbraw/zinc/70/36/28/641703628.db2.gz SRRRPNRSVVPZTH-GRYCIOLGSA-N 1 2 240.303 0.141 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)[C@@]2(C)CCOC2)C1 ZINC001031148702 641737074 /nfs/dbraw/zinc/73/70/74/641737074.db2.gz QSQXPFGJEHOXTR-ZDUSSCGKSA-N 1 2 236.315 0.237 20 30 BCEDLO C=CC[NH+]1CCN(C(=O)[C@H]2CO[C@H](C)C2)CC1 ZINC000948963887 641834937 /nfs/dbraw/zinc/83/49/37/641834937.db2.gz SUFJVBZBMKFBPR-VXGBXAGGSA-N 1 2 238.331 0.742 20 30 BCEDLO C#CC1(F)CN(C(=O)Cc2[nH]cc[nH+]2)C1 ZINC000919947105 642413033 /nfs/dbraw/zinc/41/30/33/642413033.db2.gz KDJIDLPUSOYZON-UHFFFAOYSA-N 1 2 207.208 0.136 20 30 BCEDLO CCC1(CC)CNC(=O)[C@@H]1[NH2+]CCC#N ZINC000933292261 642486259 /nfs/dbraw/zinc/48/62/59/642486259.db2.gz DPMPATXGMOJPHZ-VIFPVBQESA-N 1 2 209.293 0.794 20 30 BCEDLO C=CC[N@@H+]1CCC[C@@H](NC(=O)c2nnc[nH]2)C1 ZINC001008925803 642834368 /nfs/dbraw/zinc/83/43/68/642834368.db2.gz OASYDOMWRTVKFC-SECBINFHSA-N 1 2 235.291 0.185 20 30 BCEDLO C=CC[N@H+]1CCC[C@@H](NC(=O)c2nnc[nH]2)C1 ZINC001008925803 642834373 /nfs/dbraw/zinc/83/43/73/642834373.db2.gz OASYDOMWRTVKFC-SECBINFHSA-N 1 2 235.291 0.185 20 30 BCEDLO C=CC[N@@H+]1CCC[C@@H](NC(=O)c2ncn[nH]2)C1 ZINC001008925803 642834378 /nfs/dbraw/zinc/83/43/78/642834378.db2.gz OASYDOMWRTVKFC-SECBINFHSA-N 1 2 235.291 0.185 20 30 BCEDLO C=CC[N@H+]1CCC[C@@H](NC(=O)c2ncn[nH]2)C1 ZINC001008925803 642834380 /nfs/dbraw/zinc/83/43/80/642834380.db2.gz OASYDOMWRTVKFC-SECBINFHSA-N 1 2 235.291 0.185 20 30 BCEDLO N#CCN1CCC[C@@H](NC(=O)Cc2[nH]cc[nH+]2)C1 ZINC001008978183 642836722 /nfs/dbraw/zinc/83/67/22/642836722.db2.gz DSCAJHBSWFMKMV-SNVBAGLBSA-N 1 2 247.302 0.056 20 30 BCEDLO C#CC[N@H+]1CC[C@@H](NC(=O)c2ncccc2O)C1 ZINC001010719181 642872776 /nfs/dbraw/zinc/87/27/76/642872776.db2.gz IZOXSXBGFDIWGT-SNVBAGLBSA-N 1 2 245.282 0.225 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H](NC(=O)c2ncccc2O)C1 ZINC001010719181 642872778 /nfs/dbraw/zinc/87/27/78/642872778.db2.gz IZOXSXBGFDIWGT-SNVBAGLBSA-N 1 2 245.282 0.225 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)C1CC1 ZINC001032240783 643390637 /nfs/dbraw/zinc/39/06/37/643390637.db2.gz HHTNABYTNAAVGZ-QWRGUYRKSA-N 1 2 204.273 0.315 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)C1CC1 ZINC001032240783 643390642 /nfs/dbraw/zinc/39/06/42/643390642.db2.gz HHTNABYTNAAVGZ-QWRGUYRKSA-N 1 2 204.273 0.315 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)CC(C)C ZINC001032256685 643407004 /nfs/dbraw/zinc/40/70/04/643407004.db2.gz QTFBOYLEMOTJKY-RYUDHWBXSA-N 1 2 220.316 0.951 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)CC(C)C ZINC001032256685 643407009 /nfs/dbraw/zinc/40/70/09/643407009.db2.gz QTFBOYLEMOTJKY-RYUDHWBXSA-N 1 2 220.316 0.951 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1CCCO1 ZINC001032265325 643416770 /nfs/dbraw/zinc/41/67/70/643416770.db2.gz MGSOKWBRRAQQTF-SDDRHHMPSA-N 1 2 234.299 0.084 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1CCCO1 ZINC001032265325 643416776 /nfs/dbraw/zinc/41/67/76/643416776.db2.gz MGSOKWBRRAQQTF-SDDRHHMPSA-N 1 2 234.299 0.084 20 30 BCEDLO N#CCN[C@H]1CCCN(C(=O)Cc2[nH]cc[nH+]2)C1 ZINC001000543351 643789621 /nfs/dbraw/zinc/78/96/21/643789621.db2.gz QVPAHGDDLNZELI-JTQLQIEISA-N 1 2 247.302 0.056 20 30 BCEDLO C#CCO[C@@H](C)C(=O)OCc1ccc[nH+]c1N ZINC000922774265 644091335 /nfs/dbraw/zinc/09/13/35/644091335.db2.gz YSCPAALCTIZUEK-VIFPVBQESA-N 1 2 234.255 0.745 20 30 BCEDLO C#CC[N@H+]1CCC[C@@H](NC(=O)c2conc2C)C1 ZINC000923555295 644498009 /nfs/dbraw/zinc/49/80/09/644498009.db2.gz UMKXSCRGBYOUSC-LLVKDONJSA-N 1 2 247.298 0.810 20 30 BCEDLO C#CC[N@@H+]1CCC[C@@H](NC(=O)c2conc2C)C1 ZINC000923555295 644498014 /nfs/dbraw/zinc/49/80/14/644498014.db2.gz UMKXSCRGBYOUSC-LLVKDONJSA-N 1 2 247.298 0.810 20 30 BCEDLO C#CC[N@H+]1CCC[C@H](NC(=O)[C@H]2CCC(=O)C2)C1 ZINC000923554633 644498512 /nfs/dbraw/zinc/49/85/12/644498512.db2.gz PWLKJOWUQAHCOX-RYUDHWBXSA-N 1 2 248.326 0.569 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H](NC(=O)[C@H]2CCC(=O)C2)C1 ZINC000923554633 644498515 /nfs/dbraw/zinc/49/85/15/644498515.db2.gz PWLKJOWUQAHCOX-RYUDHWBXSA-N 1 2 248.326 0.569 20 30 BCEDLO C#CC[N@H+]1CCC[C@@H](NC(=O)c2nonc2C)C1 ZINC000923574058 644513809 /nfs/dbraw/zinc/51/38/09/644513809.db2.gz DEVCZAZLQZJROP-SNVBAGLBSA-N 1 2 248.286 0.205 20 30 BCEDLO C#CC[N@@H+]1CCC[C@@H](NC(=O)c2nonc2C)C1 ZINC000923574058 644513814 /nfs/dbraw/zinc/51/38/14/644513814.db2.gz DEVCZAZLQZJROP-SNVBAGLBSA-N 1 2 248.286 0.205 20 30 BCEDLO Cc1ccc(N=NCc2c[nH+]cn2C)nn1 ZINC000755699599 644619552 /nfs/dbraw/zinc/61/95/52/644619552.db2.gz QTEUNPNLDADOBB-UHFFFAOYSA-N 1 2 216.248 0.965 20 30 BCEDLO C=CCCCN1CC[NH+](CC[S@@](C)=O)CC1 ZINC000755955969 644621806 /nfs/dbraw/zinc/62/18/06/644621806.db2.gz JAFVYFGWYPGMQM-MRXNPFEDSA-N 1 2 244.404 0.949 20 30 BCEDLO C#C[C@H]([NH2+][C@@H](C)c1nncn1C)[C@H]1CCCO1 ZINC000805749963 644759029 /nfs/dbraw/zinc/75/90/29/644759029.db2.gz CHUGGVIKEAPWQZ-GARJFASQSA-N 1 2 234.303 0.647 20 30 BCEDLO CC#CC(=O)NCC[N@@H+]1CCOC(C)(C)C1 ZINC000801145303 644838036 /nfs/dbraw/zinc/83/80/36/644838036.db2.gz PNTFEVDQRXEFQL-UHFFFAOYSA-N 1 2 224.304 0.237 20 30 BCEDLO CC#CC(=O)NCC[N@H+]1CCOC(C)(C)C1 ZINC000801145303 644838042 /nfs/dbraw/zinc/83/80/42/644838042.db2.gz PNTFEVDQRXEFQL-UHFFFAOYSA-N 1 2 224.304 0.237 20 30 BCEDLO COCCN1CC[NH+](CCO[C@@H](C)C#N)CC1 ZINC000801912535 644846099 /nfs/dbraw/zinc/84/60/99/644846099.db2.gz VPWTXVVZIIZKRT-LBPRGKRZSA-N 1 2 241.335 0.179 20 30 BCEDLO COC(=O)[C@H]1CCCC[N@@H+]1CCO[C@H](C)C#N ZINC000304287526 644887982 /nfs/dbraw/zinc/88/79/82/644887982.db2.gz YMLZVPCZMDQNID-GHMZBOCLSA-N 1 2 240.303 0.943 20 30 BCEDLO COC(=O)[C@H]1CCCC[N@H+]1CCO[C@H](C)C#N ZINC000304287526 644887985 /nfs/dbraw/zinc/88/79/85/644887985.db2.gz YMLZVPCZMDQNID-GHMZBOCLSA-N 1 2 240.303 0.943 20 30 BCEDLO N#CC[C@@H](O)C[NH+]1CCN(c2ccccn2)CC1 ZINC000809572152 644892501 /nfs/dbraw/zinc/89/25/01/644892501.db2.gz JUQHYJKFHXTUIP-GFCCVEGCSA-N 1 2 246.314 0.478 20 30 BCEDLO C#CCCNC(=O)C[C@H](C)n1cc[nH+]c1 ZINC000844386814 645327159 /nfs/dbraw/zinc/32/71/59/645327159.db2.gz VUQKAPVHJMAGKL-JTQLQIEISA-N 1 2 205.261 0.974 20 30 BCEDLO C=CCCOCC(=O)NCc1ccc(N)[nH+]c1 ZINC000927777458 645656423 /nfs/dbraw/zinc/65/64/23/645656423.db2.gz UDDJGRSQIGGAOB-UHFFFAOYSA-N 1 2 235.287 0.873 20 30 BCEDLO C#CCC1(O)CC[NH+](Cc2ncc[nH]2)CC1 ZINC000880479963 645833036 /nfs/dbraw/zinc/83/30/36/645833036.db2.gz DXJRGLLMWRSYHH-UHFFFAOYSA-N 1 2 219.288 0.760 20 30 BCEDLO CC[C@H](C[NH+]1CCOCC1)NC(=O)CC#N ZINC000928643494 645852382 /nfs/dbraw/zinc/85/23/82/645852382.db2.gz LKWJRCIFEIBPNQ-SNVBAGLBSA-N 1 2 225.292 0.127 20 30 BCEDLO C#CCC[NH2+][C@@H](C[C@H]1CCCO1)C(=O)OC ZINC000886944540 645892258 /nfs/dbraw/zinc/89/22/58/645892258.db2.gz RZRLMXUVKIBQFT-MNOVXSKESA-N 1 2 225.288 0.710 20 30 BCEDLO C=CCC1(O)CCN(C(=O)Cc2c[nH+]c[nH]2)CC1 ZINC000924429393 646035986 /nfs/dbraw/zinc/03/59/86/646035986.db2.gz ZJRDMVJXXABPTL-UHFFFAOYSA-N 1 2 249.314 0.882 20 30 BCEDLO N#CC[C@@H](O)C[N@@H+]1CCC[C@H]1c1ncc[nH]1 ZINC000930169502 646470120 /nfs/dbraw/zinc/47/01/20/646470120.db2.gz ZXLFVWGTWNYGSM-ZJUUUORDSA-N 1 2 220.276 0.821 20 30 BCEDLO N#CC[C@@H](O)C[N@H+]1CCC[C@H]1c1ncc[nH]1 ZINC000930169502 646470121 /nfs/dbraw/zinc/47/01/21/646470121.db2.gz ZXLFVWGTWNYGSM-ZJUUUORDSA-N 1 2 220.276 0.821 20 30 BCEDLO C=C(C[NH+](C)C)C(=O)N=[S@](C)(=O)CC ZINC000925820658 646494911 /nfs/dbraw/zinc/49/49/11/646494911.db2.gz GIXOSMMBSFTMFR-CQSZACIVSA-N 1 2 218.322 0.749 20 30 BCEDLO C=C(C[NH+](C)C)C(=O)N=[S@@](C)(=O)CC ZINC000925820656 646495079 /nfs/dbraw/zinc/49/50/79/646495079.db2.gz GIXOSMMBSFTMFR-AWEZNQCLSA-N 1 2 218.322 0.749 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)[C@@H]2C[C@@H]2OCC)C1 ZINC001042503959 711777651 /nfs/dbraw/zinc/77/76/51/711777651.db2.gz YRJSZKLISGOQFI-NEPJUHHUSA-N 1 2 238.331 0.740 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1ccc[nH]1 ZINC001038052018 711818054 /nfs/dbraw/zinc/81/80/54/711818054.db2.gz MIVJQMPUZCCWND-SNVBAGLBSA-N 1 2 217.272 0.452 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccc[nH]1 ZINC001038052018 711818055 /nfs/dbraw/zinc/81/80/55/711818055.db2.gz MIVJQMPUZCCWND-SNVBAGLBSA-N 1 2 217.272 0.452 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)[C@H]2CCC2(F)F)C1 ZINC001030502598 711835340 /nfs/dbraw/zinc/83/53/40/711835340.db2.gz HPFJTMATTKCRSO-SNVBAGLBSA-N 1 2 242.269 0.855 20 30 BCEDLO CCOC[C@H]1C[N@H+](CCO[C@@H](C)C#N)CCO1 ZINC000705792621 712137185 /nfs/dbraw/zinc/13/71/85/712137185.db2.gz CZIRYMDRYWGHEF-NWDGAFQWSA-N 1 2 242.319 0.652 20 30 BCEDLO CCOC[C@H]1C[N@@H+](CCO[C@@H](C)C#N)CCO1 ZINC000705792621 712137186 /nfs/dbraw/zinc/13/71/86/712137186.db2.gz CZIRYMDRYWGHEF-NWDGAFQWSA-N 1 2 242.319 0.652 20 30 BCEDLO N#Cc1csc(C[NH2+]CC2OCCCO2)n1 ZINC000716325887 712554400 /nfs/dbraw/zinc/55/44/00/712554400.db2.gz MUDMHXPHJGWISG-UHFFFAOYSA-N 1 2 239.300 0.867 20 30 BCEDLO C#CC1(F)CN(C(=O)CCc2[nH]cc[nH+]2)C1 ZINC000881940885 712635151 /nfs/dbraw/zinc/63/51/51/712635151.db2.gz PTSBYRMFTDEFHZ-UHFFFAOYSA-N 1 2 221.235 0.526 20 30 BCEDLO C#C[C@H]([NH2+]Cc1ccn(C)n1)[C@@H]1CCCO1 ZINC000381602290 710660935 /nfs/dbraw/zinc/66/09/35/710660935.db2.gz OMFHRPZNWIITCJ-RYUDHWBXSA-N 1 2 219.288 0.691 20 30 BCEDLO CC(=[NH+]N1CCN(C)CC1)c1csc(N)n1 ZINC000381645950 710665105 /nfs/dbraw/zinc/66/51/05/710665105.db2.gz QJJTWURIODFQRN-UHFFFAOYSA-N 1 2 239.348 0.527 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@H]1CC1(C)C ZINC001038165233 710677635 /nfs/dbraw/zinc/67/76/35/710677635.db2.gz OLQRWMWGGAFLAI-GHMZBOCLSA-N 1 2 220.316 0.856 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@H]1CC1(C)C ZINC001038165233 710677638 /nfs/dbraw/zinc/67/76/38/710677638.db2.gz OLQRWMWGGAFLAI-GHMZBOCLSA-N 1 2 220.316 0.856 20 30 BCEDLO C=CC[N@@H+]1CC[C@H]1CNC(=O)c1csnn1 ZINC001038557038 710694174 /nfs/dbraw/zinc/69/41/74/710694174.db2.gz JTBAVJNLEFAPMA-QMMMGPOBSA-N 1 2 238.316 0.528 20 30 BCEDLO C=CC[N@H+]1CC[C@H]1CNC(=O)c1csnn1 ZINC001038557038 710694178 /nfs/dbraw/zinc/69/41/78/710694178.db2.gz JTBAVJNLEFAPMA-QMMMGPOBSA-N 1 2 238.316 0.528 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1[nH]c(C)nc1C ZINC001038709665 710701118 /nfs/dbraw/zinc/70/11/18/710701118.db2.gz HCUZLIIHJVDNCC-LLVKDONJSA-N 1 2 246.314 0.464 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1[nH]c(C)nc1C ZINC001038709665 710701120 /nfs/dbraw/zinc/70/11/20/710701120.db2.gz HCUZLIIHJVDNCC-LLVKDONJSA-N 1 2 246.314 0.464 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@@H]1C[C@H]1CC ZINC001038715844 710702984 /nfs/dbraw/zinc/70/29/84/710702984.db2.gz IOISISHLIWCOBQ-GRYCIOLGSA-N 1 2 220.316 0.856 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@@H]1C[C@H]1CC ZINC001038715844 710702986 /nfs/dbraw/zinc/70/29/86/710702986.db2.gz IOISISHLIWCOBQ-GRYCIOLGSA-N 1 2 220.316 0.856 20 30 BCEDLO C=C(C)C[NH+]1CC(N(C)C(=O)Cn2cccn2)C1 ZINC001042475009 710786668 /nfs/dbraw/zinc/78/66/68/710786668.db2.gz FOWORGHKSKMBLX-UHFFFAOYSA-N 1 2 248.330 0.602 20 30 BCEDLO C=C(C)C[NH+]1CC(N(C)C(=O)c2ncn(C)n2)C1 ZINC001042686705 710796197 /nfs/dbraw/zinc/79/61/97/710796197.db2.gz UVYDJZFIULSORO-UHFFFAOYSA-N 1 2 249.318 0.147 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)Cc2ccnn2C)C1 ZINC001042663386 710796403 /nfs/dbraw/zinc/79/64/03/710796403.db2.gz BHXLLCSJERFGJW-UHFFFAOYSA-N 1 2 248.330 0.291 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)C2(C)CC2)C1 ZINC001042762987 710798155 /nfs/dbraw/zinc/79/81/55/710798155.db2.gz UEZXRSZNDCELEE-UHFFFAOYSA-N 1 2 220.316 0.952 20 30 BCEDLO Cc1noc([C@@H](C)[NH2+]CCOCCC#N)n1 ZINC000382181070 710805427 /nfs/dbraw/zinc/80/54/27/710805427.db2.gz ZKFPHZNGFVSADI-MRVPVSSYSA-N 1 2 224.264 0.959 20 30 BCEDLO C#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2ccco2)C1 ZINC001047285358 710870730 /nfs/dbraw/zinc/87/07/30/710870730.db2.gz ZHTALPBLSRRCRS-QWRGUYRKSA-N 1 2 248.282 0.030 20 30 BCEDLO C#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2ccco2)C1 ZINC001047285358 710870732 /nfs/dbraw/zinc/87/07/32/710870732.db2.gz ZHTALPBLSRRCRS-QWRGUYRKSA-N 1 2 248.282 0.030 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CCOC[C@@H](C)C1 ZINC000399104417 710912935 /nfs/dbraw/zinc/91/29/35/710912935.db2.gz IUKNZXUNMHILNB-VHSXEESVSA-N 1 2 213.277 0.682 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CCOC[C@@H](C)C1 ZINC000399104417 710912938 /nfs/dbraw/zinc/91/29/38/710912938.db2.gz IUKNZXUNMHILNB-VHSXEESVSA-N 1 2 213.277 0.682 20 30 BCEDLO C=CCC[NH+]1CC2(C1)CN(C(C)=O)CCO2 ZINC001053113609 710919489 /nfs/dbraw/zinc/91/94/89/710919489.db2.gz LYEXKDHKHKMYMS-UHFFFAOYSA-N 1 2 224.304 0.496 20 30 BCEDLO C#CCC[NH+]1CC2(C1)C[C@@H](NC(=O)CC)CO2 ZINC001053708063 710921414 /nfs/dbraw/zinc/92/14/14/710921414.db2.gz UJBOUVFVMGJTFR-LLVKDONJSA-N 1 2 236.315 0.379 20 30 BCEDLO CC(C)S(=O)(=O)CC[NH2+][C@@H](C)CC#N ZINC000389198795 711073297 /nfs/dbraw/zinc/07/32/97/711073297.db2.gz CECLAARFYLDDAG-VIFPVBQESA-N 1 2 218.322 0.701 20 30 BCEDLO C=CC[N@H+]1C[C@@H](NC(=O)c2nc[nH]n2)CC[C@H]1C ZINC001071907486 711208921 /nfs/dbraw/zinc/20/89/21/711208921.db2.gz AAGSENRBZQIDDT-ZJUUUORDSA-N 1 2 249.318 0.573 20 30 BCEDLO C=CC[N@@H+]1C[C@@H](NC(=O)c2nc[nH]n2)CC[C@H]1C ZINC001071907486 711208925 /nfs/dbraw/zinc/20/89/25/711208925.db2.gz AAGSENRBZQIDDT-ZJUUUORDSA-N 1 2 249.318 0.573 20 30 BCEDLO COCC(COC)[N@@H+]1CCC[C@H](C#N)C1 ZINC000395527910 711211040 /nfs/dbraw/zinc/21/10/40/711211040.db2.gz ZYVWMKRDDXPUAS-SNVBAGLBSA-N 1 2 212.293 0.883 20 30 BCEDLO COCC(COC)[N@H+]1CCC[C@H](C#N)C1 ZINC000395527910 711211042 /nfs/dbraw/zinc/21/10/42/711211042.db2.gz ZYVWMKRDDXPUAS-SNVBAGLBSA-N 1 2 212.293 0.883 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cc(C)sn1 ZINC001038194581 710678113 /nfs/dbraw/zinc/67/81/13/710678113.db2.gz KDVVMUVKQUAMJU-SNVBAGLBSA-N 1 2 249.339 0.889 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cc(C)sn1 ZINC001038194581 710678116 /nfs/dbraw/zinc/67/81/16/710678116.db2.gz KDVVMUVKQUAMJU-SNVBAGLBSA-N 1 2 249.339 0.889 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1nc(C)c[nH]1 ZINC001038797947 710705034 /nfs/dbraw/zinc/70/50/34/710705034.db2.gz WESJHTMNLXBELS-LLVKDONJSA-N 1 2 246.314 0.546 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1nc(C)c[nH]1 ZINC001038797947 710705036 /nfs/dbraw/zinc/70/50/36/710705036.db2.gz WESJHTMNLXBELS-LLVKDONJSA-N 1 2 246.314 0.546 20 30 BCEDLO N#CC[C@@H]1CCC[N@@H+]([C@H]2CCOC2=O)C1 ZINC000397581681 711387936 /nfs/dbraw/zinc/38/79/36/711387936.db2.gz BAFPHMHAHYIGJY-UWVGGRQHSA-N 1 2 208.261 0.928 20 30 BCEDLO N#CC[C@@H]1CCC[N@H+]([C@H]2CCOC2=O)C1 ZINC000397581681 711387940 /nfs/dbraw/zinc/38/79/40/711387940.db2.gz BAFPHMHAHYIGJY-UWVGGRQHSA-N 1 2 208.261 0.928 20 30 BCEDLO C=C(Cl)C[N@@H+]1CCCO[C@@H](CNC(C)=O)C1 ZINC001073499327 711440755 /nfs/dbraw/zinc/44/07/55/711440755.db2.gz JMPMFWYOCRNAGK-NSHDSACASA-N 1 2 246.738 0.966 20 30 BCEDLO C=C(Cl)C[N@H+]1CCCO[C@@H](CNC(C)=O)C1 ZINC001073499327 711440758 /nfs/dbraw/zinc/44/07/58/711440758.db2.gz JMPMFWYOCRNAGK-NSHDSACASA-N 1 2 246.738 0.966 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1n[nH]cc1C ZINC001038235139 711574304 /nfs/dbraw/zinc/57/43/04/711574304.db2.gz LQPFLCUUVJEYFX-SNVBAGLBSA-N 1 2 232.287 0.155 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1n[nH]cc1C ZINC001038235139 711574307 /nfs/dbraw/zinc/57/43/07/711574307.db2.gz LQPFLCUUVJEYFX-SNVBAGLBSA-N 1 2 232.287 0.155 20 30 BCEDLO C#CC[N@H+]1CCCN(C(=O)c2cc(C)[nH]n2)CC1 ZINC000980773148 711748191 /nfs/dbraw/zinc/74/81/91/711748191.db2.gz JTMMMGCMPFUSOL-UHFFFAOYSA-N 1 2 246.314 0.499 20 30 BCEDLO C#CC[N@@H+]1CCCN(C(=O)c2cc(C)[nH]n2)CC1 ZINC000980773148 711748192 /nfs/dbraw/zinc/74/81/92/711748192.db2.gz JTMMMGCMPFUSOL-UHFFFAOYSA-N 1 2 246.314 0.499 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1ccccc1O ZINC001038060624 711797087 /nfs/dbraw/zinc/79/70/87/711797087.db2.gz BGZWEHIRJVWVPE-NSHDSACASA-N 1 2 244.294 0.830 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1ccccc1O ZINC001038060624 711797088 /nfs/dbraw/zinc/79/70/88/711797088.db2.gz BGZWEHIRJVWVPE-NSHDSACASA-N 1 2 244.294 0.830 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1ccc(C)n1C ZINC001038053159 711819788 /nfs/dbraw/zinc/81/97/88/711819788.db2.gz CTOAAHOWUDPSOG-GFCCVEGCSA-N 1 2 245.326 0.771 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccc(C)n1C ZINC001038053159 711819790 /nfs/dbraw/zinc/81/97/90/711819790.db2.gz CTOAAHOWUDPSOG-GFCCVEGCSA-N 1 2 245.326 0.771 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)c2cccc(=O)[nH]2)C1 ZINC001030183417 711827579 /nfs/dbraw/zinc/82/75/79/711827579.db2.gz RAMDSYXCLYMTAB-UHFFFAOYSA-N 1 2 247.298 0.777 20 30 BCEDLO C#CCNC(=O)C[N@H+]1C[C@H](C)OC(C)(C)C1 ZINC000068477306 711887296 /nfs/dbraw/zinc/88/72/96/711887296.db2.gz IQMKYHKZXLNHLL-JTQLQIEISA-N 1 2 224.304 0.235 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1C[C@H](C)OC(C)(C)C1 ZINC000068477306 711887298 /nfs/dbraw/zinc/88/72/98/711887298.db2.gz IQMKYHKZXLNHLL-JTQLQIEISA-N 1 2 224.304 0.235 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H](OC)C1CC1 ZINC001032382410 711916063 /nfs/dbraw/zinc/91/60/63/711916063.db2.gz CZMVRCFJDDNPLF-RWMBFGLXSA-N 1 2 248.326 0.330 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H](OC)C1CC1 ZINC001032382410 711916065 /nfs/dbraw/zinc/91/60/65/711916065.db2.gz CZMVRCFJDDNPLF-RWMBFGLXSA-N 1 2 248.326 0.330 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1CC12CC2 ZINC001032647820 711931403 /nfs/dbraw/zinc/93/14/03/711931403.db2.gz INXRWEQDBJKOJK-SDDRHHMPSA-N 1 2 230.311 0.705 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1CC12CC2 ZINC001032647820 711931406 /nfs/dbraw/zinc/93/14/06/711931406.db2.gz INXRWEQDBJKOJK-SDDRHHMPSA-N 1 2 230.311 0.705 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)c2cncn2C)C1 ZINC001043240401 711945183 /nfs/dbraw/zinc/94/51/83/711945183.db2.gz PLFAUZCUERKQHX-UHFFFAOYSA-N 1 2 246.314 0.200 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1ccon1 ZINC001038082337 711951262 /nfs/dbraw/zinc/95/12/62/711951262.db2.gz CQBSKZXRQJEEHF-JTQLQIEISA-N 1 2 233.271 0.502 20 30 BCEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1ccon1 ZINC001038082337 711951263 /nfs/dbraw/zinc/95/12/63/711951263.db2.gz CQBSKZXRQJEEHF-JTQLQIEISA-N 1 2 233.271 0.502 20 30 BCEDLO C[C@@H](C#N)OCC[N@@H+]1CCO[C@@H](CCF)C1 ZINC000700598524 711999606 /nfs/dbraw/zinc/99/96/06/711999606.db2.gz VXXXECNGNCBPLT-QWRGUYRKSA-N 1 2 230.283 0.975 20 30 BCEDLO C[C@@H](C#N)OCC[N@H+]1CCO[C@@H](CCF)C1 ZINC000700598524 711999607 /nfs/dbraw/zinc/99/96/07/711999607.db2.gz VXXXECNGNCBPLT-QWRGUYRKSA-N 1 2 230.283 0.975 20 30 BCEDLO C[C@@H](C#N)OCC[N@@H+]1CCO[C@H](CCF)C1 ZINC000700598525 711999866 /nfs/dbraw/zinc/99/98/66/711999866.db2.gz VXXXECNGNCBPLT-WDEREUQCSA-N 1 2 230.283 0.975 20 30 BCEDLO C[C@@H](C#N)OCC[N@H+]1CCO[C@H](CCF)C1 ZINC000700598525 711999868 /nfs/dbraw/zinc/99/98/68/711999868.db2.gz VXXXECNGNCBPLT-WDEREUQCSA-N 1 2 230.283 0.975 20 30 BCEDLO CN(C(=O)Cc1[nH]cc[nH+]1)[C@H]1CCN(CC#N)C1 ZINC001033544875 712003598 /nfs/dbraw/zinc/00/35/98/712003598.db2.gz VFNZMKOGHFNRNQ-JTQLQIEISA-N 1 2 247.302 0.008 20 30 BCEDLO C=CC[N@@H+]1CCCC[C@H](NC(=O)c2nc[nH]n2)C1 ZINC001034444482 712062581 /nfs/dbraw/zinc/06/25/81/712062581.db2.gz QKXGFVCMRNJKNT-JTQLQIEISA-N 1 2 249.318 0.575 20 30 BCEDLO C=CC[N@H+]1CCCC[C@H](NC(=O)c2nc[nH]n2)C1 ZINC001034444482 712062583 /nfs/dbraw/zinc/06/25/83/712062583.db2.gz QKXGFVCMRNJKNT-JTQLQIEISA-N 1 2 249.318 0.575 20 30 BCEDLO C[C@@]1(C#N)CC[N@H+](CCN2CCOC2=O)C1 ZINC000703278943 712069450 /nfs/dbraw/zinc/06/94/50/712069450.db2.gz MWYZIFYCCCCAIN-NSHDSACASA-N 1 2 223.276 0.674 20 30 BCEDLO C[C@@]1(C#N)CC[N@@H+](CCN2CCOC2=O)C1 ZINC000703278943 712069452 /nfs/dbraw/zinc/06/94/52/712069452.db2.gz MWYZIFYCCCCAIN-NSHDSACASA-N 1 2 223.276 0.674 20 30 BCEDLO C#CC1(O)CC[NH+]([C@H](C)C(=O)OCC)CC1 ZINC000708142037 712183193 /nfs/dbraw/zinc/18/31/93/712183193.db2.gz BGBPUIBOMVFRML-SNVBAGLBSA-N 1 2 225.288 0.398 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]2CC[C@@H](C1)S2(=O)=O ZINC000708826203 712200009 /nfs/dbraw/zinc/20/00/09/712200009.db2.gz CDOAXHPUIDANEQ-ZJUUUORDSA-N 1 2 213.302 0.271 20 30 BCEDLO C#CC[N@H+]1CC[C@H]2CC[C@@H](C1)S2(=O)=O ZINC000708826203 712200010 /nfs/dbraw/zinc/20/00/10/712200010.db2.gz CDOAXHPUIDANEQ-ZJUUUORDSA-N 1 2 213.302 0.271 20 30 BCEDLO C=CCNC(=O)C[NH2+]Cc1cnn(C)c1Cl ZINC000378743860 712359671 /nfs/dbraw/zinc/35/96/71/712359671.db2.gz KPUAJKMTRTXXDQ-UHFFFAOYSA-N 1 2 242.710 0.465 20 30 BCEDLO C=CCC1(O)CC[NH+](CC(=O)OCC)CC1 ZINC000717248869 712641443 /nfs/dbraw/zinc/64/14/43/712641443.db2.gz GGMFZXJUTXHGMU-UHFFFAOYSA-N 1 2 227.304 0.953 20 30 BCEDLO CC(=O)[C@](C)(O)C[N@@H+]1CCC[C@H](C#N)C1 ZINC000932154551 712716448 /nfs/dbraw/zinc/71/64/48/712716448.db2.gz KRCHSJYTMCNUGJ-GHMZBOCLSA-N 1 2 210.277 0.562 20 30 BCEDLO CC(=O)[C@](C)(O)C[N@H+]1CCC[C@H](C#N)C1 ZINC000932154551 712716451 /nfs/dbraw/zinc/71/64/51/712716451.db2.gz KRCHSJYTMCNUGJ-GHMZBOCLSA-N 1 2 210.277 0.562 20 30 BCEDLO C#CCC[C@H](O)CNc1cc(NC)nc[nH+]1 ZINC000717953871 712734338 /nfs/dbraw/zinc/73/43/38/712734338.db2.gz BDSMBPNEVKFKSZ-VIFPVBQESA-N 1 2 220.276 0.705 20 30 BCEDLO N#CCC(=O)N1CC[NH2+][C@H](c2ccncc2)C1 ZINC000407962308 136208263 /nfs/dbraw/zinc/20/82/63/136208263.db2.gz AKZPWSSYDISBCZ-NSHDSACASA-N 1 2 230.271 0.468 20 30 BCEDLO CCc1c[nH]c(CC(=O)N[C@H](C)CC#N)[nH+]1 ZINC000602086967 349434409 /nfs/dbraw/zinc/43/44/09/349434409.db2.gz URQQYBMXFJQTBV-MRVPVSSYSA-N 1 2 220.276 0.933 20 30 BCEDLO CC[C@@](C)(C#N)C(=O)NC[C@@H]1COCC[N@@H+]1C ZINC000600422166 343977423 /nfs/dbraw/zinc/97/74/23/343977423.db2.gz SJYOODHBJCOTBM-PWSUYJOCSA-N 1 2 239.319 0.373 20 30 BCEDLO CC[C@@](C)(C#N)C(=O)NC[C@@H]1COCC[N@H+]1C ZINC000600422166 343977425 /nfs/dbraw/zinc/97/74/25/343977425.db2.gz SJYOODHBJCOTBM-PWSUYJOCSA-N 1 2 239.319 0.373 20 30 BCEDLO CC(C)(C#N)CNC(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000602291039 349496221 /nfs/dbraw/zinc/49/62/21/349496221.db2.gz VXFYTOBZAOGUOR-VIFPVBQESA-N 1 2 247.302 0.657 20 30 BCEDLO COc1ccc(C#N)cc1C[N@H+](C)CC(N)=O ZINC000130400849 398183275 /nfs/dbraw/zinc/18/32/75/398183275.db2.gz DRXULKHLXBONOV-UHFFFAOYSA-N 1 2 233.271 0.484 20 30 BCEDLO COc1ccc(C#N)cc1C[N@@H+](C)CC(N)=O ZINC000130400849 398183278 /nfs/dbraw/zinc/18/32/78/398183278.db2.gz DRXULKHLXBONOV-UHFFFAOYSA-N 1 2 233.271 0.484 20 30 BCEDLO C#CCN(CC)C(=O)CCc1c[nH+]c[nH]1 ZINC000280527540 398235168 /nfs/dbraw/zinc/23/51/68/398235168.db2.gz IERVWVMQFILRRB-UHFFFAOYSA-N 1 2 205.261 0.824 20 30 BCEDLO C#CCN(CC)C(=O)CCc1c[nH]c[nH+]1 ZINC000280527540 398235169 /nfs/dbraw/zinc/23/51/69/398235169.db2.gz IERVWVMQFILRRB-UHFFFAOYSA-N 1 2 205.261 0.824 20 30 BCEDLO N#CC1(C(=O)NCc2c[nH+]c[nH]2)CCC1 ZINC000093394821 136228325 /nfs/dbraw/zinc/22/83/25/136228325.db2.gz ODOQSIFNGVDFTJ-UHFFFAOYSA-N 1 2 204.233 0.720 20 30 BCEDLO N#CC1(C(=O)NCc2c[nH]c[nH+]2)CCC1 ZINC000093394821 136228326 /nfs/dbraw/zinc/22/83/26/136228326.db2.gz ODOQSIFNGVDFTJ-UHFFFAOYSA-N 1 2 204.233 0.720 20 30 BCEDLO CC1(C)C[NH+](CC(=O)N[C@H](C#N)C2CC2)C1 ZINC000576646680 365649381 /nfs/dbraw/zinc/64/93/81/365649381.db2.gz GRELUBPEKHWALR-SNVBAGLBSA-N 1 2 221.304 0.747 20 30 BCEDLO C[C@H](CCC#N)C[NH+]1CCS(=O)CC1 ZINC000602467665 349539922 /nfs/dbraw/zinc/53/99/22/349539922.db2.gz YHLNQEQATCNQDI-SNVBAGLBSA-N 1 2 214.334 0.991 20 30 BCEDLO COCC#CC[N@@H+]1CCO[C@](C)(COC)C1 ZINC000626176715 346826358 /nfs/dbraw/zinc/82/63/58/346826358.db2.gz VNOQXSZJMSTSSQ-LBPRGKRZSA-N 1 2 227.304 0.374 20 30 BCEDLO COCC#CC[N@H+]1CCO[C@](C)(COC)C1 ZINC000626176715 346826360 /nfs/dbraw/zinc/82/63/60/346826360.db2.gz VNOQXSZJMSTSSQ-LBPRGKRZSA-N 1 2 227.304 0.374 20 30 BCEDLO N#C[C@H]1CCC[C@@H]([NH2+]Cc2c[nH]nn2)C1 ZINC000600177036 342696550 /nfs/dbraw/zinc/69/65/50/342696550.db2.gz LSZYVNGHKUPCLK-DTWKUNHWSA-N 1 2 205.265 0.977 20 30 BCEDLO N#C[C@H]1CCC[C@@H]([NH2+]Cc2cn[nH]n2)C1 ZINC000600177036 342696551 /nfs/dbraw/zinc/69/65/51/342696551.db2.gz LSZYVNGHKUPCLK-DTWKUNHWSA-N 1 2 205.265 0.977 20 30 BCEDLO COCC[N@H+](CCC#N)CCc1cnccn1 ZINC000402602816 342742852 /nfs/dbraw/zinc/74/28/52/342742852.db2.gz LMFDELYILKUIAY-UHFFFAOYSA-N 1 2 234.303 0.881 20 30 BCEDLO COCC[N@@H+](CCC#N)CCc1cnccn1 ZINC000402602816 342742853 /nfs/dbraw/zinc/74/28/53/342742853.db2.gz LMFDELYILKUIAY-UHFFFAOYSA-N 1 2 234.303 0.881 20 30 BCEDLO C=CCCN(C)C(=O)NC[C@H]1COCC[N@@H+]1C ZINC000624730801 342823320 /nfs/dbraw/zinc/82/33/20/342823320.db2.gz OICKHWHYCQNFJT-NSHDSACASA-N 1 2 241.335 0.535 20 30 BCEDLO C=CCCN(C)C(=O)NC[C@H]1COCC[N@H+]1C ZINC000624730801 342823322 /nfs/dbraw/zinc/82/33/22/342823322.db2.gz OICKHWHYCQNFJT-NSHDSACASA-N 1 2 241.335 0.535 20 30 BCEDLO CCn1ccc(C(=O)N[C@@](C)(C#N)C[NH+](C)C)n1 ZINC000583997652 342864766 /nfs/dbraw/zinc/86/47/66/342864766.db2.gz NYJAXLUPIKJTCB-LBPRGKRZSA-N 1 2 249.318 0.477 20 30 BCEDLO CC(C)(C#N)CCC[N@@H+]1CCNC(=O)C1 ZINC000087608436 259327474 /nfs/dbraw/zinc/32/74/74/259327474.db2.gz CQMLCHHDRMGJDB-UHFFFAOYSA-N 1 2 209.293 0.748 20 30 BCEDLO CC(C)(C#N)CCC[N@H+]1CCNC(=O)C1 ZINC000087608436 259327476 /nfs/dbraw/zinc/32/74/76/259327476.db2.gz CQMLCHHDRMGJDB-UHFFFAOYSA-N 1 2 209.293 0.748 20 30 BCEDLO C=CC[N@@H+](C)Cc1cn(C)nc1[N+](=O)[O-] ZINC000602622863 349641176 /nfs/dbraw/zinc/64/11/76/349641176.db2.gz MQZOEALIOKGYGV-UHFFFAOYSA-N 1 2 210.237 0.946 20 30 BCEDLO C=CC[N@H+](C)Cc1cn(C)nc1[N+](=O)[O-] ZINC000602622863 349641177 /nfs/dbraw/zinc/64/11/77/349641177.db2.gz MQZOEALIOKGYGV-UHFFFAOYSA-N 1 2 210.237 0.946 20 30 BCEDLO COC[C@H]([NH2+]C[C@@H](C)CCC#N)C(=O)OC ZINC000602632215 349649028 /nfs/dbraw/zinc/64/90/28/349649028.db2.gz FVYPHJFXHKGPPT-UWVGGRQHSA-N 1 2 228.292 0.704 20 30 BCEDLO Cc1cc(N[C@H](C)c2ncn(C)n2)c(C#N)c[nH+]1 ZINC000399477699 398328142 /nfs/dbraw/zinc/32/81/42/398328142.db2.gz YBDYBLJJLGUODN-SECBINFHSA-N 1 2 242.286 0.985 20 30 BCEDLO N#Cc1cccc(C[N@H+]2CC[C@](F)(CO)C2)n1 ZINC000602652755 349660418 /nfs/dbraw/zinc/66/04/18/349660418.db2.gz KAUMMORTPNSVPC-GFCCVEGCSA-N 1 2 235.262 0.860 20 30 BCEDLO N#Cc1cccc(C[N@@H+]2CC[C@](F)(CO)C2)n1 ZINC000602652755 349660420 /nfs/dbraw/zinc/66/04/20/349660420.db2.gz KAUMMORTPNSVPC-GFCCVEGCSA-N 1 2 235.262 0.860 20 30 BCEDLO CC[N@H+](CC(N)=O)Cc1cccc(C#N)n1 ZINC000602645077 349656636 /nfs/dbraw/zinc/65/66/36/349656636.db2.gz OBOXAQPWLNXCMX-UHFFFAOYSA-N 1 2 218.260 0.260 20 30 BCEDLO CC[N@@H+](CC(N)=O)Cc1cccc(C#N)n1 ZINC000602645077 349656639 /nfs/dbraw/zinc/65/66/39/349656639.db2.gz OBOXAQPWLNXCMX-UHFFFAOYSA-N 1 2 218.260 0.260 20 30 BCEDLO Cc1nn(C)cc1C[NH+]1CCN(CCC#N)CC1 ZINC000602748913 349711751 /nfs/dbraw/zinc/71/17/51/349711751.db2.gz WODJRAYCCUZSKJ-UHFFFAOYSA-N 1 2 247.346 0.760 20 30 BCEDLO N#CCC1(C[N@H+]2CCSC[C@H]2C(N)=O)CC1 ZINC000602797295 349738926 /nfs/dbraw/zinc/73/89/26/349738926.db2.gz GHTZDIZWFQQVLQ-VIFPVBQESA-N 1 2 239.344 0.583 20 30 BCEDLO N#CCC1(C[N@@H+]2CCSC[C@H]2C(N)=O)CC1 ZINC000602797295 349738929 /nfs/dbraw/zinc/73/89/29/349738929.db2.gz GHTZDIZWFQQVLQ-VIFPVBQESA-N 1 2 239.344 0.583 20 30 BCEDLO CCN(C#N)CC[NH+]1CCN(CCC#N)CC1 ZINC000602799460 349740589 /nfs/dbraw/zinc/74/05/89/349740589.db2.gz PIKBNNXMJBDLJE-UHFFFAOYSA-N 1 2 235.335 0.321 20 30 BCEDLO C[C@H]1C[N@H+](CC2(CC#N)CC2)CC(=O)N1C ZINC000602825288 349764556 /nfs/dbraw/zinc/76/45/56/349764556.db2.gz RSABEHZKLBQNRI-JTQLQIEISA-N 1 2 221.304 0.843 20 30 BCEDLO C[C@H]1C[N@@H+](CC2(CC#N)CC2)CC(=O)N1C ZINC000602825288 349764560 /nfs/dbraw/zinc/76/45/60/349764560.db2.gz RSABEHZKLBQNRI-JTQLQIEISA-N 1 2 221.304 0.843 20 30 BCEDLO Cc1ncc(C[NH+]2CCN(CC#N)CC2)cn1 ZINC000351871271 136260499 /nfs/dbraw/zinc/26/04/99/136260499.db2.gz RZZFCCRNROGOQZ-UHFFFAOYSA-N 1 2 231.303 0.426 20 30 BCEDLO C=CC[NH+]1CCN(c2nccnn2)CC1 ZINC000625637420 344023212 /nfs/dbraw/zinc/02/32/12/344023212.db2.gz NNFIQEDSKJTDND-UHFFFAOYSA-N 1 2 205.265 0.180 20 30 BCEDLO [O-]C(=[NH+][C@H]1CCc2[nH]c[nH+]c2C1)N1CC(F)C1 ZINC000329734904 136261194 /nfs/dbraw/zinc/26/11/94/136261194.db2.gz KOTABMYLCDVQHP-QMMMGPOBSA-N 1 2 238.266 0.835 20 30 BCEDLO [O-]C(=[NH+][C@H]1CCc2[nH+]c[nH]c2C1)N1CC(F)C1 ZINC000329734904 136261195 /nfs/dbraw/zinc/26/11/95/136261195.db2.gz KOTABMYLCDVQHP-QMMMGPOBSA-N 1 2 238.266 0.835 20 30 BCEDLO COCCCNC(=O)[C@@H](C)[NH2+][C@H](C)CC#N ZINC000602861712 349773513 /nfs/dbraw/zinc/77/35/13/349773513.db2.gz HVFYLRINPWZYOR-NXEZZACHSA-N 1 2 227.308 0.419 20 30 BCEDLO CCN(C[C@@H](C)C#N)C(=O)C[NH2+][C@@H](C)CC#N ZINC000602863048 349774443 /nfs/dbraw/zinc/77/44/43/349774443.db2.gz NBIRMSGVLVZRJI-QWRGUYRKSA-N 1 2 236.319 0.886 20 30 BCEDLO CC(C)[C@@](C)(C#N)NC(=O)C[NH2+][C@@H](C)CC#N ZINC000602860250 349771970 /nfs/dbraw/zinc/77/19/70/349771970.db2.gz APOJOFAVLGSXFO-CMPLNLGQSA-N 1 2 236.319 0.933 20 30 BCEDLO Cn1cc[nH+]c1[C@@H](NCC#N)C(C)(C)CO ZINC000602880198 349791045 /nfs/dbraw/zinc/79/10/45/349791045.db2.gz FJPIKCAVTIBNLU-SECBINFHSA-N 1 2 222.292 0.593 20 30 BCEDLO C[C@H]1C[NH+](Cc2ccnn2C)C[C@H](C)N1CC#N ZINC000602851470 349786271 /nfs/dbraw/zinc/78/62/71/349786271.db2.gz WOAIGCHARNYWOQ-RYUDHWBXSA-N 1 2 247.346 0.838 20 30 BCEDLO CCCNC(=O)C[NH+]1CCN(CCC#N)CC1 ZINC000025231811 343087897 /nfs/dbraw/zinc/08/78/97/343087897.db2.gz LNDWXNFMJOFROF-UHFFFAOYSA-N 1 2 238.335 0.044 20 30 BCEDLO CC#CC[NH2+]Cc1cn(CC2CCOCC2)nn1 ZINC000640950633 362095444 /nfs/dbraw/zinc/09/54/44/362095444.db2.gz LLGZDIKFJRVBDG-UHFFFAOYSA-N 1 2 248.330 0.818 20 30 BCEDLO C[C@@H]([NH2+][C@@H](C)CC#N)C(=O)Nc1ncccn1 ZINC000602868136 349798838 /nfs/dbraw/zinc/79/88/38/349798838.db2.gz GYGDRXKRSDFGNL-DTWKUNHWSA-N 1 2 233.275 0.695 20 30 BCEDLO C[C@H]1C[N@H+](CCOCCC#N)CCC1=O ZINC000339092897 136271284 /nfs/dbraw/zinc/27/12/84/136271284.db2.gz UZMAEVFCBMVFQP-JTQLQIEISA-N 1 2 210.277 0.828 20 30 BCEDLO C[C@H]1C[N@@H+](CCOCCC#N)CCC1=O ZINC000339092897 136271285 /nfs/dbraw/zinc/27/12/85/136271285.db2.gz UZMAEVFCBMVFQP-JTQLQIEISA-N 1 2 210.277 0.828 20 30 BCEDLO CCNC(=O)NC(=O)[C@@H](C)[NH2+][C@@H](C)CC#N ZINC000602865662 349798044 /nfs/dbraw/zinc/79/80/44/349798044.db2.gz XHOKZCFJWJOYNU-JGVFFNPUSA-N 1 2 226.280 0.112 20 30 BCEDLO NC(COc1cccc(F)c1)=[NH+]OCCCO ZINC000186824344 136275544 /nfs/dbraw/zinc/27/55/44/136275544.db2.gz SOHQBEFJWPARAA-UHFFFAOYSA-N 1 2 242.250 0.876 20 30 BCEDLO NC(COc1cccc(F)c1)=[NH+]OCCO ZINC000186829353 136275560 /nfs/dbraw/zinc/27/55/60/136275560.db2.gz RTIYLEDXVVHUGT-UHFFFAOYSA-N 1 2 228.223 0.486 20 30 BCEDLO C=CCCCS(=O)(=O)NCc1c[nH+]c[nH]1 ZINC000625301719 343227825 /nfs/dbraw/zinc/22/78/25/343227825.db2.gz XBQGZVNYMFGREF-UHFFFAOYSA-N 1 2 229.305 0.795 20 30 BCEDLO C=CCCCS(=O)(=O)NCc1c[nH]c[nH+]1 ZINC000625301719 343227827 /nfs/dbraw/zinc/22/78/27/343227827.db2.gz XBQGZVNYMFGREF-UHFFFAOYSA-N 1 2 229.305 0.795 20 30 BCEDLO CC[N@H+](CCC#N)CCN1C(=O)CCC1=O ZINC000266959771 136281701 /nfs/dbraw/zinc/28/17/01/136281701.db2.gz WKUXISSFVXQNPR-UHFFFAOYSA-N 1 2 223.276 0.371 20 30 BCEDLO CC[N@@H+](CCC#N)CCN1C(=O)CCC1=O ZINC000266959771 136281702 /nfs/dbraw/zinc/28/17/02/136281702.db2.gz WKUXISSFVXQNPR-UHFFFAOYSA-N 1 2 223.276 0.371 20 30 BCEDLO C[C@@H](CC#N)[NH2+]CC(=O)Nc1cnccn1 ZINC000602871781 349803619 /nfs/dbraw/zinc/80/36/19/349803619.db2.gz WQXWBWJLPHOHED-QMMMGPOBSA-N 1 2 219.248 0.307 20 30 BCEDLO CC#CC[N@H+]([C@@H](C)CS(C)(=O)=O)C1CC1 ZINC000120017958 136292348 /nfs/dbraw/zinc/29/23/48/136292348.db2.gz PVRUIEZAEOHCEP-JTQLQIEISA-N 1 2 229.345 0.907 20 30 BCEDLO CC#CC[N@@H+]([C@@H](C)CS(C)(=O)=O)C1CC1 ZINC000120017958 136292349 /nfs/dbraw/zinc/29/23/49/136292349.db2.gz PVRUIEZAEOHCEP-JTQLQIEISA-N 1 2 229.345 0.907 20 30 BCEDLO C=CCN1CC[C@H]([N@H+](C)Cc2cncnc2)C1=O ZINC000281342310 136286122 /nfs/dbraw/zinc/28/61/22/136286122.db2.gz SSTQXHCSYMFXTG-LBPRGKRZSA-N 1 2 246.314 0.695 20 30 BCEDLO C=CCN1CC[C@H]([N@@H+](C)Cc2cncnc2)C1=O ZINC000281342310 136286123 /nfs/dbraw/zinc/28/61/23/136286123.db2.gz SSTQXHCSYMFXTG-LBPRGKRZSA-N 1 2 246.314 0.695 20 30 BCEDLO N#Cc1cnn2c1NC[C@H](CNc1c[nH]c[nH+]1)C2 ZINC000584053647 343307229 /nfs/dbraw/zinc/30/72/29/343307229.db2.gz SUFWSODDPNQLHM-QMMMGPOBSA-N 1 2 243.274 0.632 20 30 BCEDLO C#CC[NH+]1CCN(c2ncccc2C#N)CC1 ZINC000078256055 343371558 /nfs/dbraw/zinc/37/15/58/343371558.db2.gz RHZCOYNQHHMBHX-UHFFFAOYSA-N 1 2 226.283 0.708 20 30 BCEDLO CC[N@H+](C[C@@H](C)C#N)[C@@H]1CCN(C)C1=O ZINC000071183953 343345175 /nfs/dbraw/zinc/34/51/75/343345175.db2.gz ZVCRIEYPIPXBNQ-VHSXEESVSA-N 1 2 209.293 0.699 20 30 BCEDLO CC[N@@H+](C[C@@H](C)C#N)[C@@H]1CCN(C)C1=O ZINC000071183953 343345176 /nfs/dbraw/zinc/34/51/76/343345176.db2.gz ZVCRIEYPIPXBNQ-VHSXEESVSA-N 1 2 209.293 0.699 20 30 BCEDLO C#CC[NH+](CC#C)[C@H](C)C(=O)NCC=C ZINC000299193273 343394944 /nfs/dbraw/zinc/39/49/44/343394944.db2.gz DMQQXXKLMDYISD-LLVKDONJSA-N 1 2 204.273 0.246 20 30 BCEDLO CC#CC[NH2+]Cc1cn(CC[C@H](C)O)nn1 ZINC000641088905 362212747 /nfs/dbraw/zinc/21/27/47/362212747.db2.gz AOJNJHMGIPSNLT-JTQLQIEISA-N 1 2 222.292 0.162 20 30 BCEDLO N#CCC1(C[N@@H+]2CCO[C@H](CC(N)=O)C2)CC1 ZINC000602916072 349808653 /nfs/dbraw/zinc/80/86/53/349808653.db2.gz FLZGOZLYLNQDKJ-SNVBAGLBSA-N 1 2 237.303 0.256 20 30 BCEDLO N#CCC1(C[N@H+]2CCO[C@H](CC(N)=O)C2)CC1 ZINC000602916072 349808657 /nfs/dbraw/zinc/80/86/57/349808657.db2.gz FLZGOZLYLNQDKJ-SNVBAGLBSA-N 1 2 237.303 0.256 20 30 BCEDLO CC#CC[NH2+]Cc1cn(CC[C@@H]2CCCO2)nn1 ZINC000641098409 362223990 /nfs/dbraw/zinc/22/39/90/362223990.db2.gz YTRXLZGEZWPAST-ZDUSSCGKSA-N 1 2 248.330 0.960 20 30 BCEDLO CO[C@H]1C[N@H+](CC2(CC#N)CC2)CCO1 ZINC000602895191 349813040 /nfs/dbraw/zinc/81/30/40/349813040.db2.gz CEXIUUGUAKMSKQ-SNVBAGLBSA-N 1 2 210.277 0.985 20 30 BCEDLO CO[C@H]1C[N@@H+](CC2(CC#N)CC2)CCO1 ZINC000602895191 349813044 /nfs/dbraw/zinc/81/30/44/349813044.db2.gz CEXIUUGUAKMSKQ-SNVBAGLBSA-N 1 2 210.277 0.985 20 30 BCEDLO CO[C@@H]1C[N@H+](CCOCCC#N)CCO1 ZINC000602896425 349812554 /nfs/dbraw/zinc/81/25/54/349812554.db2.gz GYQHVMDQCRUYOT-JTQLQIEISA-N 1 2 214.265 0.221 20 30 BCEDLO CO[C@@H]1C[N@@H+](CCOCCC#N)CCO1 ZINC000602896425 349812556 /nfs/dbraw/zinc/81/25/56/349812556.db2.gz GYQHVMDQCRUYOT-JTQLQIEISA-N 1 2 214.265 0.221 20 30 BCEDLO CCOC(=O)C[C@@H](O)C[N@H+](C)[C@@H](C)CC#N ZINC000135029715 343496181 /nfs/dbraw/zinc/49/61/81/343496181.db2.gz CQCVBRLEBVFOBR-VHSXEESVSA-N 1 2 228.292 0.534 20 30 BCEDLO CCOC(=O)C[C@@H](O)C[N@@H+](C)[C@@H](C)CC#N ZINC000135029715 343496182 /nfs/dbraw/zinc/49/61/82/343496182.db2.gz CQCVBRLEBVFOBR-VHSXEESVSA-N 1 2 228.292 0.534 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)[C@H]1CCSC1 ZINC000580557163 365762879 /nfs/dbraw/zinc/76/28/79/365762879.db2.gz IYLXNSSAOZQOMO-ONGXEEELSA-N 1 2 241.360 0.700 20 30 BCEDLO CO[C@@H]1C[N@@H+]([C@H]2CC[C@@H](C#N)C2)CCO1 ZINC000602901122 349816757 /nfs/dbraw/zinc/81/67/57/349816757.db2.gz YSUFCLQRHIGPSC-VWYCJHECSA-N 1 2 210.277 0.983 20 30 BCEDLO CO[C@@H]1C[N@H+]([C@H]2CC[C@@H](C#N)C2)CCO1 ZINC000602901122 349816760 /nfs/dbraw/zinc/81/67/60/349816760.db2.gz YSUFCLQRHIGPSC-VWYCJHECSA-N 1 2 210.277 0.983 20 30 BCEDLO CN(Cc1[nH+]ccn1C)c1cc(C#N)ncn1 ZINC000379786538 343624235 /nfs/dbraw/zinc/62/42/35/343624235.db2.gz ZMDKCHGVZMCFGR-UHFFFAOYSA-N 1 2 228.259 0.718 20 30 BCEDLO CN1CC[N@H+](CCC(C)(C)C#N)CC1=O ZINC000087595722 343654878 /nfs/dbraw/zinc/65/48/78/343654878.db2.gz HONTXOGHXPXKNM-UHFFFAOYSA-N 1 2 209.293 0.700 20 30 BCEDLO CN1CC[N@@H+](CCC(C)(C)C#N)CC1=O ZINC000087595722 343654879 /nfs/dbraw/zinc/65/48/79/343654879.db2.gz HONTXOGHXPXKNM-UHFFFAOYSA-N 1 2 209.293 0.700 20 30 BCEDLO C[N@H+](CC(=O)NCC#N)[C@@H]1CCC[C@@H]1C#N ZINC000602977084 349841898 /nfs/dbraw/zinc/84/18/98/349841898.db2.gz XQEGFWSBPHUSMO-NXEZZACHSA-N 1 2 220.276 0.250 20 30 BCEDLO C[N@@H+](CC(=O)NCC#N)[C@@H]1CCC[C@@H]1C#N ZINC000602977084 349841903 /nfs/dbraw/zinc/84/19/03/349841903.db2.gz XQEGFWSBPHUSMO-NXEZZACHSA-N 1 2 220.276 0.250 20 30 BCEDLO NC(CCO)=[NH+]OCc1nccs1 ZINC000121382702 349863933 /nfs/dbraw/zinc/86/39/33/349863933.db2.gz MXDULMVETNTYAC-UHFFFAOYSA-N 1 2 201.251 0.314 20 30 BCEDLO N#C[C@H]1COCCN1CCn1cc[nH+]c1 ZINC000179251024 346978406 /nfs/dbraw/zinc/97/84/06/346978406.db2.gz BMUVIDUCMAWPFN-JTQLQIEISA-N 1 2 206.249 0.107 20 30 BCEDLO C=CCCCn1cc(C[C@@H]([NH3+])C(=O)OC)nn1 ZINC000603198062 349884152 /nfs/dbraw/zinc/88/41/52/349884152.db2.gz KSFZVNDENYOXJZ-SNVBAGLBSA-N 1 2 238.291 0.287 20 30 BCEDLO CC#CC[NH2+]Cc1cn(CCC2(O)CCC2)nn1 ZINC000641176833 362254745 /nfs/dbraw/zinc/25/47/45/362254745.db2.gz LUMHIQODPPNNBH-UHFFFAOYSA-N 1 2 248.330 0.696 20 30 BCEDLO CC#CC[NH2+]Cc1cn([C@H]2CCCC[C@@H]2O)nn1 ZINC000641208380 362271383 /nfs/dbraw/zinc/27/13/83/362271383.db2.gz MSAVJSJLTSUWSR-STQMWFEESA-N 1 2 248.330 0.867 20 30 BCEDLO CC#CC[NH2+]Cc1cn(C[C@](C)(O)CC)nn1 ZINC000641216362 362279633 /nfs/dbraw/zinc/27/96/33/362279633.db2.gz IFYIQTOKBWVBPC-GFCCVEGCSA-N 1 2 236.319 0.552 20 30 BCEDLO CC#CC[NH2+]Cc1cn(CC2(O)CCC2)nn1 ZINC000641217029 362280583 /nfs/dbraw/zinc/28/05/83/362280583.db2.gz OTHMURDGGOKFBJ-UHFFFAOYSA-N 1 2 234.303 0.306 20 30 BCEDLO C=CC[C@H]1CC[N@H+](Cc2n[nH]c(=O)[nH]2)C1 ZINC000625702074 344052428 /nfs/dbraw/zinc/05/24/28/344052428.db2.gz MVEZUZUHKBKHGD-QMMMGPOBSA-N 1 2 208.265 0.908 20 30 BCEDLO C=CC[C@H]1CC[N@@H+](Cc2n[nH]c(=O)[nH]2)C1 ZINC000625702074 344052430 /nfs/dbraw/zinc/05/24/30/344052430.db2.gz MVEZUZUHKBKHGD-QMMMGPOBSA-N 1 2 208.265 0.908 20 30 BCEDLO CN1C[C@@H](C[N@H+](C)CC(C)(C)C#N)OC1=O ZINC000495794742 529957054 /nfs/dbraw/zinc/95/70/54/529957054.db2.gz VEILHVHYGSGNLU-SECBINFHSA-N 1 2 225.292 0.919 20 30 BCEDLO CN1C[C@@H](C[N@@H+](C)CC(C)(C)C#N)OC1=O ZINC000495794742 529957055 /nfs/dbraw/zinc/95/70/55/529957055.db2.gz VEILHVHYGSGNLU-SECBINFHSA-N 1 2 225.292 0.919 20 30 BCEDLO Cn1c[nH+]cc1CC(=O)NCC(C)(C)C#N ZINC000588675446 344172127 /nfs/dbraw/zinc/17/21/27/344172127.db2.gz YUCBFUJABBHACN-UHFFFAOYSA-N 1 2 220.276 0.629 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCO[C@@H](C(F)F)CC1 ZINC000634751182 344201230 /nfs/dbraw/zinc/20/12/30/344201230.db2.gz MJQIMJPRSAXFJO-SECBINFHSA-N 1 2 248.273 0.645 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCO[C@@H](C(F)F)CC1 ZINC000634751182 344201231 /nfs/dbraw/zinc/20/12/31/344201231.db2.gz MJQIMJPRSAXFJO-SECBINFHSA-N 1 2 248.273 0.645 20 30 BCEDLO N#Cc1cncnc1NCCCCn1cc[nH+]c1 ZINC000380676948 344431456 /nfs/dbraw/zinc/43/14/56/344431456.db2.gz OOLQFXRPYVWFGF-UHFFFAOYSA-N 1 2 242.286 0.859 20 30 BCEDLO CCN(C)C(=O)C[N@H+](CC)C[C@@H](C)C#N ZINC000042323709 344450573 /nfs/dbraw/zinc/45/05/73/344450573.db2.gz WDKSVUCQIOCYSE-JTQLQIEISA-N 1 2 211.309 0.946 20 30 BCEDLO CCN(C)C(=O)C[N@@H+](CC)C[C@@H](C)C#N ZINC000042323709 344450576 /nfs/dbraw/zinc/45/05/76/344450576.db2.gz WDKSVUCQIOCYSE-JTQLQIEISA-N 1 2 211.309 0.946 20 30 BCEDLO CC[N@@H+](CC(=O)NC1CC1)C[C@@H](C)C#N ZINC000042323973 344450616 /nfs/dbraw/zinc/45/06/16/344450616.db2.gz HCTQUFVHVJRLNF-VIFPVBQESA-N 1 2 209.293 0.747 20 30 BCEDLO CC[N@H+](CC(=O)NC1CC1)C[C@@H](C)C#N ZINC000042323973 344450619 /nfs/dbraw/zinc/45/06/19/344450619.db2.gz HCTQUFVHVJRLNF-VIFPVBQESA-N 1 2 209.293 0.747 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1C[C@@H](O)C(C)(C)C1 ZINC000387703134 344475056 /nfs/dbraw/zinc/47/50/56/344475056.db2.gz MMIIFUSANJHNPV-DTWKUNHWSA-N 1 2 213.277 0.417 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1C[C@@H](O)C(C)(C)C1 ZINC000387703134 344475059 /nfs/dbraw/zinc/47/50/59/344475059.db2.gz MMIIFUSANJHNPV-DTWKUNHWSA-N 1 2 213.277 0.417 20 30 BCEDLO C=C[C@H]([NH2+][C@H]1CCC[C@@H]1CCO)C(=O)OC ZINC000381703535 344537765 /nfs/dbraw/zinc/53/77/65/344537765.db2.gz ISVGBFHCXXNTLN-VWYCJHECSA-N 1 2 227.304 0.855 20 30 BCEDLO C[C@@H](C#N)C(=O)N[C@@H](C)Cn1cc[nH+]c1 ZINC000044825454 344551293 /nfs/dbraw/zinc/55/12/93/344551293.db2.gz IMTJTXAQRBNOSQ-IUCAKERBSA-N 1 2 206.249 0.547 20 30 BCEDLO C=CCCN(C)S(=O)(=O)CCn1cc[nH+]c1 ZINC000641450341 362424329 /nfs/dbraw/zinc/42/43/29/362424329.db2.gz RMQOBUFDDHYMJY-UHFFFAOYSA-N 1 2 243.332 0.721 20 30 BCEDLO COc1ccc(C(N)=[NH+]OCCO)cc1 ZINC000111997677 344610696 /nfs/dbraw/zinc/61/06/96/344610696.db2.gz JPKQQBFCTZRCLD-UHFFFAOYSA-N 1 2 210.233 0.324 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@@H+]1CCO[C@@H](CCF)C1 ZINC000626001476 344662307 /nfs/dbraw/zinc/66/23/07/344662307.db2.gz QZZYRFULHHARDO-MNOVXSKESA-N 1 2 244.310 0.738 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@H+]1CCO[C@@H](CCF)C1 ZINC000626001476 344662309 /nfs/dbraw/zinc/66/23/09/344662309.db2.gz QZZYRFULHHARDO-MNOVXSKESA-N 1 2 244.310 0.738 20 30 BCEDLO C#CCNC(=O)NCCc1cn2c([nH+]1)CCCC2 ZINC000078328400 344845858 /nfs/dbraw/zinc/84/58/58/344845858.db2.gz IRDAUVRHANFPNA-UHFFFAOYSA-N 1 2 246.314 0.694 20 30 BCEDLO CCc1noc(C)c1CO[NH+]=C(N)CCO ZINC000121367567 344922560 /nfs/dbraw/zinc/92/25/60/344922560.db2.gz QZTFHQDWGKYKRV-UHFFFAOYSA-N 1 2 227.264 0.717 20 30 BCEDLO CCCc1noc(CO[NH+]=C(N)CCO)n1 ZINC000121405943 344923711 /nfs/dbraw/zinc/92/37/11/344923711.db2.gz FLRKMZWKKNOZBC-UHFFFAOYSA-N 1 2 228.252 0.193 20 30 BCEDLO CC(C)(C)c1nc(CO[NH+]=C(N)CCO)no1 ZINC000121406124 344923978 /nfs/dbraw/zinc/92/39/78/344923978.db2.gz LPAHQYCOQHUFON-UHFFFAOYSA-N 1 2 242.279 0.538 20 30 BCEDLO Cc1cc(NC[C@]2(O)CCSC2)c(C#N)c[nH+]1 ZINC000425237956 192084597 /nfs/dbraw/zinc/08/45/97/192084597.db2.gz UBKXJMXBAJJYHF-GFCCVEGCSA-N 1 2 249.339 0.964 20 30 BCEDLO C[C@H](C#N)NC(=O)[C@@H]1CCCc2[nH+]c[nH]c21 ZINC000408275007 345014853 /nfs/dbraw/zinc/01/48/53/345014853.db2.gz RRFQXVLORRHBPE-HTQZYQBOSA-N 1 2 218.260 0.858 20 30 BCEDLO C[C@H](C#N)NC(=O)[C@@H]1CCCc2[nH]c[nH+]c21 ZINC000408275007 345014854 /nfs/dbraw/zinc/01/48/54/345014854.db2.gz RRFQXVLORRHBPE-HTQZYQBOSA-N 1 2 218.260 0.858 20 30 BCEDLO C[C@@H](C[NH+]1CCOCC1)NC(=O)C(C)(C)C#N ZINC000044352036 345034612 /nfs/dbraw/zinc/03/46/12/345034612.db2.gz YBZCYMRDFZZEQV-JTQLQIEISA-N 1 2 239.319 0.373 20 30 BCEDLO C[C@@H]1[N@H+](CC(=O)NCC#N)CCOC1(C)C ZINC000408318107 345140676 /nfs/dbraw/zinc/14/06/76/345140676.db2.gz ICRUVLOMUHCERL-VIFPVBQESA-N 1 2 225.292 0.125 20 30 BCEDLO C[C@@H]1[N@@H+](CC(=O)NCC#N)CCOC1(C)C ZINC000408318107 345140678 /nfs/dbraw/zinc/14/06/78/345140678.db2.gz ICRUVLOMUHCERL-VIFPVBQESA-N 1 2 225.292 0.125 20 30 BCEDLO COC[C@@](C)(O)CCNc1cc(C)[nH+]cc1C#N ZINC000425273724 192086998 /nfs/dbraw/zinc/08/69/98/192086998.db2.gz YNHOHCYZHKVHPF-ZDUSSCGKSA-N 1 2 249.314 0.883 20 30 BCEDLO COCC[N@H+](CCC#N)C[C@@H](O)COC(C)C ZINC000070099651 345379716 /nfs/dbraw/zinc/37/97/16/345379716.db2.gz NXMHJMAWAOWJSI-GFCCVEGCSA-N 1 2 244.335 0.634 20 30 BCEDLO COCC[N@@H+](CCC#N)C[C@@H](O)COC(C)C ZINC000070099651 345379719 /nfs/dbraw/zinc/37/97/19/345379719.db2.gz NXMHJMAWAOWJSI-GFCCVEGCSA-N 1 2 244.335 0.634 20 30 BCEDLO Cn1cc[nH+]c1[C@H](NC(=O)CC#N)C1CC1 ZINC000082275220 345500735 /nfs/dbraw/zinc/50/07/35/345500735.db2.gz QXJWCJYRGBTCAN-SNVBAGLBSA-N 1 2 218.260 0.901 20 30 BCEDLO C=CCNC(=O)C[NH+]1CCC(c2nc[nH]n2)CC1 ZINC000083442799 345506375 /nfs/dbraw/zinc/50/63/75/345506375.db2.gz WMNOOMPVSUEMMH-UHFFFAOYSA-N 1 2 249.318 0.286 20 30 BCEDLO CC[N@H+](CCC#N)[C@@H](C)C(=O)N(C)CCC#N ZINC000081040228 345459742 /nfs/dbraw/zinc/45/97/42/345459742.db2.gz ILPRKFWXRXTGTE-NSHDSACASA-N 1 2 236.319 0.983 20 30 BCEDLO CC[N@@H+](CCC#N)[C@@H](C)C(=O)N(C)CCC#N ZINC000081040228 345459743 /nfs/dbraw/zinc/45/97/43/345459743.db2.gz ILPRKFWXRXTGTE-NSHDSACASA-N 1 2 236.319 0.983 20 30 BCEDLO Cc1nc(CO[NH+]=C(N)CCO)oc1C ZINC000136063197 345472380 /nfs/dbraw/zinc/47/23/80/345472380.db2.gz KUVQVDBSINHFHQ-UHFFFAOYSA-N 1 2 213.237 0.463 20 30 BCEDLO NC(CCO)=[NH+]OCc1cccc(F)c1 ZINC000136071651 345473820 /nfs/dbraw/zinc/47/38/20/345473820.db2.gz UDPKSDPEDBXOCB-UHFFFAOYSA-N 1 2 212.224 0.997 20 30 BCEDLO CNC(=O)N1CC[NH+](CCCC#N)CC1 ZINC000084696538 345520576 /nfs/dbraw/zinc/52/05/76/345520576.db2.gz RWECVGLEOCMNSE-UHFFFAOYSA-N 1 2 210.281 0.247 20 30 BCEDLO Cn1cc(NC[C@H](O)C[N@H+](C)CCC#N)cn1 ZINC000571039633 323104402 /nfs/dbraw/zinc/10/44/02/323104402.db2.gz DVNPVNQOVRJSQP-NSHDSACASA-N 1 2 237.307 0.038 20 30 BCEDLO Cn1cc(NC[C@H](O)C[N@@H+](C)CCC#N)cn1 ZINC000571039633 323104403 /nfs/dbraw/zinc/10/44/03/323104403.db2.gz DVNPVNQOVRJSQP-NSHDSACASA-N 1 2 237.307 0.038 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@H+](C)Cc1cnn(C)c1 ZINC000027539490 347089110 /nfs/dbraw/zinc/08/91/10/347089110.db2.gz KIGXVUAZIABZIZ-SNVBAGLBSA-N 1 2 236.319 0.543 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@@H+](C)Cc1cnn(C)c1 ZINC000027539490 347089113 /nfs/dbraw/zinc/08/91/13/347089113.db2.gz KIGXVUAZIABZIZ-SNVBAGLBSA-N 1 2 236.319 0.543 20 30 BCEDLO N#CC[C@@]1(O)CCN(c2cc(CO)cc[nH+]2)C1 ZINC000603394513 349945702 /nfs/dbraw/zinc/94/57/02/349945702.db2.gz BECBVBPZFOFCDZ-GFCCVEGCSA-N 1 2 233.271 0.429 20 30 BCEDLO C[N@@H+]1CCO[C@H](CNc2cncc(C#N)n2)C1 ZINC000401291758 346560728 /nfs/dbraw/zinc/56/07/28/346560728.db2.gz LUWLLBPGEIMCHM-SNVBAGLBSA-N 1 2 233.275 0.091 20 30 BCEDLO C[N@H+]1CCO[C@H](CNc2cncc(C#N)n2)C1 ZINC000401291758 346560731 /nfs/dbraw/zinc/56/07/31/346560731.db2.gz LUWLLBPGEIMCHM-SNVBAGLBSA-N 1 2 233.275 0.091 20 30 BCEDLO C=C[C@@H]([NH2+]CCCOCC)C(=O)OC ZINC000301054110 346574170 /nfs/dbraw/zinc/57/41/70/346574170.db2.gz ZSAIYQBOGHQLJE-SECBINFHSA-N 1 2 201.266 0.730 20 30 BCEDLO COCC(C)(C)NC(=O)NCc1[nH+]ccn1C ZINC000330942657 133633911 /nfs/dbraw/zinc/63/39/11/133633911.db2.gz ZXISBOJXLIBWDV-UHFFFAOYSA-N 1 2 240.307 0.849 20 30 BCEDLO N#CCC[NH2+]Cc1ccc(C(N)=O)nc1 ZINC000562991125 346716913 /nfs/dbraw/zinc/71/69/13/346716913.db2.gz LAHPRUXAOXQKLG-UHFFFAOYSA-N 1 2 204.233 0.184 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1CC[C@H](n2cccn2)C1 ZINC000589747787 346735467 /nfs/dbraw/zinc/73/54/67/346735467.db2.gz IIVAPLCBJGILHK-QWRGUYRKSA-N 1 2 235.287 0.858 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1CC[C@H](n2cccn2)C1 ZINC000589747787 346735470 /nfs/dbraw/zinc/73/54/70/346735470.db2.gz IIVAPLCBJGILHK-QWRGUYRKSA-N 1 2 235.287 0.858 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)c1ccoc1 ZINC000589826931 346741623 /nfs/dbraw/zinc/74/16/23/346741623.db2.gz GSNAVRMWESZMFN-NSHDSACASA-N 1 2 221.260 0.853 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)C1CCC1 ZINC000589827887 346741743 /nfs/dbraw/zinc/74/17/43/346741743.db2.gz YWHDPXNHEXXYER-LLVKDONJSA-N 1 2 209.293 0.747 20 30 BCEDLO C=CC[C@@H](CO)Nc1[nH+]cnc2c1cnn2C ZINC000182183715 346789266 /nfs/dbraw/zinc/78/92/66/346789266.db2.gz UDDLLRGLUMRNOJ-QMMMGPOBSA-N 1 2 233.275 0.712 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCC[C@@]1(C)C(=O)OC ZINC000186354791 347232001 /nfs/dbraw/zinc/23/20/01/347232001.db2.gz UGTJPESQFWMSPP-LBPRGKRZSA-N 1 2 240.303 0.316 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCC[C@@]1(C)C(=O)OC ZINC000186354791 347232002 /nfs/dbraw/zinc/23/20/02/347232002.db2.gz UGTJPESQFWMSPP-LBPRGKRZSA-N 1 2 240.303 0.316 20 30 BCEDLO N#CCNC(=O)[C@H]1CCC[N@@H+]1Cc1ccccn1 ZINC000364258826 347350004 /nfs/dbraw/zinc/35/00/04/347350004.db2.gz JWBXDKURTDMFEQ-GFCCVEGCSA-N 1 2 244.298 0.686 20 30 BCEDLO N#CCNC(=O)[C@H]1CCC[N@H+]1Cc1ccccn1 ZINC000364258826 347350005 /nfs/dbraw/zinc/35/00/05/347350005.db2.gz JWBXDKURTDMFEQ-GFCCVEGCSA-N 1 2 244.298 0.686 20 30 BCEDLO N#CC1CN(C(=O)c2ccc3[nH+]ccn3c2)C1 ZINC000590486973 347379888 /nfs/dbraw/zinc/37/98/88/347379888.db2.gz GADKQNMIGUSUSW-UHFFFAOYSA-N 1 2 226.239 0.930 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CCC[C@](CO)(OC)C1 ZINC000401635541 347435720 /nfs/dbraw/zinc/43/57/20/347435720.db2.gz CRVSSUARZWOZMT-PWSUYJOCSA-N 1 2 243.303 0.187 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CCC[C@](CO)(OC)C1 ZINC000401635541 347435725 /nfs/dbraw/zinc/43/57/25/347435725.db2.gz CRVSSUARZWOZMT-PWSUYJOCSA-N 1 2 243.303 0.187 20 30 BCEDLO CSCCC(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000571527501 323147087 /nfs/dbraw/zinc/14/70/87/323147087.db2.gz XZTORRXFHDDBIE-JTQLQIEISA-N 1 2 229.349 0.700 20 30 BCEDLO C#CCCNC(=O)[C@H]1CCc2[nH+]ccn2C1 ZINC000364953553 347604486 /nfs/dbraw/zinc/60/44/86/347604486.db2.gz LNHHEDPPSTYEAJ-JTQLQIEISA-N 1 2 217.272 0.585 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CC[C@H](C(=O)N(C)C)C1 ZINC000591048054 347615359 /nfs/dbraw/zinc/61/53/59/347615359.db2.gz FMRIFRMDYLOSDL-VHSXEESVSA-N 1 2 240.303 0.124 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CC[C@H](C(=O)N(C)C)C1 ZINC000591048054 347615363 /nfs/dbraw/zinc/61/53/63/347615363.db2.gz FMRIFRMDYLOSDL-VHSXEESVSA-N 1 2 240.303 0.124 20 30 BCEDLO N#CCC[NH2+][C@@H]1CCN(CC(F)(F)F)C1=O ZINC000591736669 347694805 /nfs/dbraw/zinc/69/48/05/347694805.db2.gz DMCZLHBSFSRXAT-SSDOTTSWSA-N 1 2 235.209 0.653 20 30 BCEDLO CNC(=O)CC[N@H+](C)Cc1ccncc1C#N ZINC000592066643 347726487 /nfs/dbraw/zinc/72/64/87/347726487.db2.gz DGOQOKIAQYGOIU-UHFFFAOYSA-N 1 2 232.287 0.521 20 30 BCEDLO CNC(=O)CC[N@@H+](C)Cc1ccncc1C#N ZINC000592066643 347726489 /nfs/dbraw/zinc/72/64/89/347726489.db2.gz DGOQOKIAQYGOIU-UHFFFAOYSA-N 1 2 232.287 0.521 20 30 BCEDLO C[C@H]1CC(=O)NCC[N@@H+]1Cc1ccncc1C#N ZINC000592085914 347731112 /nfs/dbraw/zinc/73/11/12/347731112.db2.gz HWGXXEVOFSSPHE-JTQLQIEISA-N 1 2 244.298 0.664 20 30 BCEDLO C[C@H]1CC(=O)NCC[N@H+]1Cc1ccncc1C#N ZINC000592085914 347731116 /nfs/dbraw/zinc/73/11/16/347731116.db2.gz HWGXXEVOFSSPHE-JTQLQIEISA-N 1 2 244.298 0.664 20 30 BCEDLO C[C@@H]1CC(=O)NCC[N@@H+]1Cc1ccncc1C#N ZINC000592085915 347731135 /nfs/dbraw/zinc/73/11/35/347731135.db2.gz HWGXXEVOFSSPHE-SNVBAGLBSA-N 1 2 244.298 0.664 20 30 BCEDLO C[C@@H]1CC(=O)NCC[N@H+]1Cc1ccncc1C#N ZINC000592085915 347731140 /nfs/dbraw/zinc/73/11/40/347731140.db2.gz HWGXXEVOFSSPHE-SNVBAGLBSA-N 1 2 244.298 0.664 20 30 BCEDLO CC[C@@H](C)NC(=O)C[N@@H+]1CC[C@@](O)(CC#N)C1 ZINC000592147422 347739876 /nfs/dbraw/zinc/73/98/76/347739876.db2.gz LOZRLFZBBFZAGO-PWSUYJOCSA-N 1 2 239.319 0.252 20 30 BCEDLO CC[C@@H](C)NC(=O)C[N@H+]1CC[C@@](O)(CC#N)C1 ZINC000592147422 347739880 /nfs/dbraw/zinc/73/98/80/347739880.db2.gz LOZRLFZBBFZAGO-PWSUYJOCSA-N 1 2 239.319 0.252 20 30 BCEDLO CCOC(=O)[C@H](CC)[N@@H+]1CC[C@@](O)(CC#N)C1 ZINC000592151092 347742667 /nfs/dbraw/zinc/74/26/67/347742667.db2.gz LVHZKSFKMDNSQG-JQWIXIFHSA-N 1 2 240.303 0.679 20 30 BCEDLO CCOC(=O)[C@H](CC)[N@H+]1CC[C@@](O)(CC#N)C1 ZINC000592151092 347742669 /nfs/dbraw/zinc/74/26/69/347742669.db2.gz LVHZKSFKMDNSQG-JQWIXIFHSA-N 1 2 240.303 0.679 20 30 BCEDLO CCOC(=O)[C@@H](CC)[N@@H+]1CC[C@@](O)(CC#N)C1 ZINC000592151093 347742743 /nfs/dbraw/zinc/74/27/43/347742743.db2.gz LVHZKSFKMDNSQG-PWSUYJOCSA-N 1 2 240.303 0.679 20 30 BCEDLO CCOC(=O)[C@@H](CC)[N@H+]1CC[C@@](O)(CC#N)C1 ZINC000592151093 347742744 /nfs/dbraw/zinc/74/27/44/347742744.db2.gz LVHZKSFKMDNSQG-PWSUYJOCSA-N 1 2 240.303 0.679 20 30 BCEDLO CCc1ncc(C[N@@H+]2CC[C@@](O)(CC#N)C2)cn1 ZINC000592525940 347795769 /nfs/dbraw/zinc/79/57/69/347795769.db2.gz VKWUTYIHSFOUDU-ZDUSSCGKSA-N 1 2 246.314 0.889 20 30 BCEDLO CCc1ncc(C[N@H+]2CC[C@@](O)(CC#N)C2)cn1 ZINC000592525940 347795770 /nfs/dbraw/zinc/79/57/70/347795770.db2.gz VKWUTYIHSFOUDU-ZDUSSCGKSA-N 1 2 246.314 0.889 20 30 BCEDLO Cc1nnsc1C[N@@H+]1CC[C@](O)(CC#N)C1 ZINC000593036328 347842611 /nfs/dbraw/zinc/84/26/11/347842611.db2.gz YVSRGCJCPNYDDK-SNVBAGLBSA-N 1 2 238.316 0.697 20 30 BCEDLO Cc1nnsc1C[N@H+]1CC[C@](O)(CC#N)C1 ZINC000593036328 347842612 /nfs/dbraw/zinc/84/26/12/347842612.db2.gz YVSRGCJCPNYDDK-SNVBAGLBSA-N 1 2 238.316 0.697 20 30 BCEDLO CC[C@H]1C[N@H+](CC(=O)NCC#N)[C@@H](C)CO1 ZINC000593061773 347848979 /nfs/dbraw/zinc/84/89/79/347848979.db2.gz DXESVONWADNUDR-UWVGGRQHSA-N 1 2 225.292 0.125 20 30 BCEDLO CC[C@H]1C[N@@H+](CC(=O)NCC#N)[C@@H](C)CO1 ZINC000593061773 347848982 /nfs/dbraw/zinc/84/89/82/347848982.db2.gz DXESVONWADNUDR-UWVGGRQHSA-N 1 2 225.292 0.125 20 30 BCEDLO N#CCCC[N@H+]1C[C@@H]2CCS(=O)(=O)[C@@H]2C1 ZINC000353129693 347836291 /nfs/dbraw/zinc/83/62/91/347836291.db2.gz VASFERSNNRFKGD-VHSXEESVSA-N 1 2 228.317 0.409 20 30 BCEDLO N#CCCC[N@@H+]1C[C@@H]2CCS(=O)(=O)[C@@H]2C1 ZINC000353129693 347836293 /nfs/dbraw/zinc/83/62/93/347836293.db2.gz VASFERSNNRFKGD-VHSXEESVSA-N 1 2 228.317 0.409 20 30 BCEDLO N#Cc1cccc2c1C[N@H+]([C@H]1CCNC1=O)C2 ZINC000593119618 347862987 /nfs/dbraw/zinc/86/29/87/347862987.db2.gz CQEOPYBREBFOBC-LBPRGKRZSA-N 1 2 227.267 0.762 20 30 BCEDLO N#Cc1cccc2c1C[N@@H+]([C@H]1CCNC1=O)C2 ZINC000593119618 347862989 /nfs/dbraw/zinc/86/29/89/347862989.db2.gz CQEOPYBREBFOBC-LBPRGKRZSA-N 1 2 227.267 0.762 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)c1nccs1 ZINC000593153010 347865939 /nfs/dbraw/zinc/86/59/39/347865939.db2.gz CHGGKVMVSLTAFU-SNVBAGLBSA-N 1 2 238.316 0.717 20 30 BCEDLO Cc1c(C(=O)N[C@@](C)(C#N)C[NH+](C)C)ccn1C ZINC000593153182 347866297 /nfs/dbraw/zinc/86/62/97/347866297.db2.gz MZZZUAQLLRLWLP-ZDUSSCGKSA-N 1 2 248.330 0.907 20 30 BCEDLO C=CCOCC(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000593154919 347866751 /nfs/dbraw/zinc/86/67/51/347866751.db2.gz XZQKLPAKFKVBHT-NSHDSACASA-N 1 2 225.292 0.149 20 30 BCEDLO CC[C@@H](C#N)C(=O)NCC[N@@H+]1CCOC[C@@H]1C ZINC000593450234 347897899 /nfs/dbraw/zinc/89/78/99/347897899.db2.gz JDFISJKOGZGJJW-QWRGUYRKSA-N 1 2 239.319 0.373 20 30 BCEDLO CC[C@@H](C#N)C(=O)NCC[N@H+]1CCOC[C@@H]1C ZINC000593450234 347897904 /nfs/dbraw/zinc/89/79/04/347897904.db2.gz JDFISJKOGZGJJW-QWRGUYRKSA-N 1 2 239.319 0.373 20 30 BCEDLO CC[C@H](C#N)C(=O)N1CC[NH+](CCOC)CC1 ZINC000593463732 347899636 /nfs/dbraw/zinc/89/96/36/347899636.db2.gz DLXHQUIVRGFHGF-LLVKDONJSA-N 1 2 239.319 0.327 20 30 BCEDLO Cc1cc(N[C@@H](CO)CCF)c(C#N)c[nH+]1 ZINC000593508114 347901201 /nfs/dbraw/zinc/90/12/01/347901201.db2.gz DLAHZTBFDCQMRF-SNVBAGLBSA-N 1 2 223.251 0.816 20 30 BCEDLO CC[C@@H](C#N)C(=O)N[C@@H]1CCc2c[nH+]cn2C1 ZINC000593699155 347930513 /nfs/dbraw/zinc/93/05/13/347930513.db2.gz ZHUWBZMGVHQJRV-VHSXEESVSA-N 1 2 232.287 0.864 20 30 BCEDLO C[C@H]1CC(=O)NCC[N@@H+]1Cc1ccc(C#N)cn1 ZINC000593969172 347974415 /nfs/dbraw/zinc/97/44/15/347974415.db2.gz WOKGYIKOXBUXQN-JTQLQIEISA-N 1 2 244.298 0.664 20 30 BCEDLO C[C@H]1CC(=O)NCC[N@H+]1Cc1ccc(C#N)cn1 ZINC000593969172 347974418 /nfs/dbraw/zinc/97/44/18/347974418.db2.gz WOKGYIKOXBUXQN-JTQLQIEISA-N 1 2 244.298 0.664 20 30 BCEDLO N#CC[C@@]1(O)CC[N@H+](Cc2ccc(C#N)cn2)C1 ZINC000594015107 347989856 /nfs/dbraw/zinc/98/98/56/347989856.db2.gz FRLZWRBXMVRPBH-CYBMUJFWSA-N 1 2 242.282 0.804 20 30 BCEDLO N#CC[C@@]1(O)CC[N@@H+](Cc2ccc(C#N)cn2)C1 ZINC000594015107 347989857 /nfs/dbraw/zinc/98/98/57/347989857.db2.gz FRLZWRBXMVRPBH-CYBMUJFWSA-N 1 2 242.282 0.804 20 30 BCEDLO N#Cc1cccc([C@H]2C[N@H+](CCO)CCO2)c1 ZINC000371291551 187385590 /nfs/dbraw/zinc/38/55/90/187385590.db2.gz JUWYADHGBHBUII-CYBMUJFWSA-N 1 2 232.283 0.924 20 30 BCEDLO N#Cc1cccc([C@H]2C[N@@H+](CCO)CCO2)c1 ZINC000371291551 187385592 /nfs/dbraw/zinc/38/55/92/187385592.db2.gz JUWYADHGBHBUII-CYBMUJFWSA-N 1 2 232.283 0.924 20 30 BCEDLO N#CC1C[NH+](CC2(O)CCSCC2)C1 ZINC000594713812 348105110 /nfs/dbraw/zinc/10/51/10/348105110.db2.gz IDSDYCXXNGEYNU-UHFFFAOYSA-N 1 2 212.318 0.700 20 30 BCEDLO C#CC[NH+](CC#C)CC(=O)NCC(F)(F)F ZINC000174526595 187390149 /nfs/dbraw/zinc/39/01/49/187390149.db2.gz JYYCUDCXBSWIMY-UHFFFAOYSA-N 1 2 232.205 0.233 20 30 BCEDLO C[N@H+](CCOCCC#N)Cc1ncc[nH]1 ZINC000595401902 348238924 /nfs/dbraw/zinc/23/89/24/348238924.db2.gz KWJLTRIFCQUFFP-UHFFFAOYSA-N 1 2 208.265 0.772 20 30 BCEDLO C[N@@H+](CCOCCC#N)Cc1ncc[nH]1 ZINC000595401902 348238926 /nfs/dbraw/zinc/23/89/26/348238926.db2.gz KWJLTRIFCQUFFP-UHFFFAOYSA-N 1 2 208.265 0.772 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)CC(=O)N[C@H](C(C)=O)C(C)C ZINC000491792366 362858715 /nfs/dbraw/zinc/85/87/15/362858715.db2.gz FMERTBIQSJYFSY-GWCFXTLKSA-N 1 2 238.331 0.670 20 30 BCEDLO C#C[C@H](C)[N@H+](C)CC(=O)N[C@H](C(C)=O)C(C)C ZINC000491792366 362858722 /nfs/dbraw/zinc/85/87/22/362858722.db2.gz FMERTBIQSJYFSY-GWCFXTLKSA-N 1 2 238.331 0.670 20 30 BCEDLO C[N@H+](CCC#N)CCc1nnn(C(C)(C)C)n1 ZINC000595345688 348235443 /nfs/dbraw/zinc/23/54/43/348235443.db2.gz PFVJGPQYUUIALS-UHFFFAOYSA-N 1 2 236.323 0.816 20 30 BCEDLO C[N@@H+](CCC#N)CCc1nnn(C(C)(C)C)n1 ZINC000595345688 348235446 /nfs/dbraw/zinc/23/54/46/348235446.db2.gz PFVJGPQYUUIALS-UHFFFAOYSA-N 1 2 236.323 0.816 20 30 BCEDLO CCn1cc(C[NH+]2CCN(CCC#N)CC2)cn1 ZINC000595392306 348237695 /nfs/dbraw/zinc/23/76/95/348237695.db2.gz PVHQYCORIVRGRO-UHFFFAOYSA-N 1 2 247.346 0.934 20 30 BCEDLO C[N@H+](Cc1n[nH]c(=O)o1)Cc1ccc(C#N)cn1 ZINC000595546856 348268027 /nfs/dbraw/zinc/26/80/27/348268027.db2.gz JLROZTMWTZRATR-UHFFFAOYSA-N 1 2 245.242 0.674 20 30 BCEDLO C[N@@H+](Cc1n[nH]c(=O)o1)Cc1ccc(C#N)cn1 ZINC000595546856 348268028 /nfs/dbraw/zinc/26/80/28/348268028.db2.gz JLROZTMWTZRATR-UHFFFAOYSA-N 1 2 245.242 0.674 20 30 BCEDLO COC(=O)c1n[nH]c2c1C[N@H+](CCCC#N)CC2 ZINC000595522067 348270231 /nfs/dbraw/zinc/27/02/31/348270231.db2.gz WXRGNXBHGHZMHS-UHFFFAOYSA-N 1 2 248.286 0.858 20 30 BCEDLO COC(=O)c1n[nH]c2c1C[N@@H+](CCCC#N)CC2 ZINC000595522067 348270232 /nfs/dbraw/zinc/27/02/32/348270232.db2.gz WXRGNXBHGHZMHS-UHFFFAOYSA-N 1 2 248.286 0.858 20 30 BCEDLO COC(=O)[C@](C)(CO)[NH2+]CCCSCC#N ZINC000595528677 348272640 /nfs/dbraw/zinc/27/26/40/348272640.db2.gz WWYITBYWHAEVFS-JTQLQIEISA-N 1 2 246.332 0.147 20 30 BCEDLO CN(CC(=O)NC1(C#N)CCC1)Cc1c[nH+]c[nH]1 ZINC000595593624 348278403 /nfs/dbraw/zinc/27/84/03/348278403.db2.gz XUNYXXNEGOPKEO-UHFFFAOYSA-N 1 2 247.302 0.404 20 30 BCEDLO CN(CC(=O)NC1(C#N)CCC1)Cc1c[nH]c[nH+]1 ZINC000595593624 348278404 /nfs/dbraw/zinc/27/84/04/348278404.db2.gz XUNYXXNEGOPKEO-UHFFFAOYSA-N 1 2 247.302 0.404 20 30 BCEDLO C[C@@H](C#N)[N@H+](CCCC(=O)NC(N)=O)C1CC1 ZINC000595713888 348325216 /nfs/dbraw/zinc/32/52/16/348325216.db2.gz LXYUINHGKCFMEX-QMMMGPOBSA-N 1 2 238.291 0.338 20 30 BCEDLO C[C@@H](C#N)[N@@H+](CCCC(=O)NC(N)=O)C1CC1 ZINC000595713888 348325219 /nfs/dbraw/zinc/32/52/19/348325219.db2.gz LXYUINHGKCFMEX-QMMMGPOBSA-N 1 2 238.291 0.338 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CC[C@@]2(O)C[C@H]2C1 ZINC000595760163 348332641 /nfs/dbraw/zinc/33/26/41/348332641.db2.gz ZGQLBWQVAOOHCK-IQJOONFLSA-N 1 2 211.261 0.171 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CC[C@@]2(O)C[C@H]2C1 ZINC000595760163 348332643 /nfs/dbraw/zinc/33/26/43/348332643.db2.gz ZGQLBWQVAOOHCK-IQJOONFLSA-N 1 2 211.261 0.171 20 30 BCEDLO CC[N@H+](C[C@@H](O)Cn1cccn1)[C@H](C)C#N ZINC000595812222 348351789 /nfs/dbraw/zinc/35/17/89/348351789.db2.gz DDBMLOKUYBUUIL-GHMZBOCLSA-N 1 2 222.292 0.478 20 30 BCEDLO CC[N@@H+](C[C@@H](O)Cn1cccn1)[C@H](C)C#N ZINC000595812222 348351791 /nfs/dbraw/zinc/35/17/91/348351791.db2.gz DDBMLOKUYBUUIL-GHMZBOCLSA-N 1 2 222.292 0.478 20 30 BCEDLO CC[N@H+](C[C@@H](O)Cn1cccn1)[C@@H](C)C#N ZINC000595812229 348351842 /nfs/dbraw/zinc/35/18/42/348351842.db2.gz DDBMLOKUYBUUIL-WDEREUQCSA-N 1 2 222.292 0.478 20 30 BCEDLO CC[N@@H+](C[C@@H](O)Cn1cccn1)[C@@H](C)C#N ZINC000595812229 348351843 /nfs/dbraw/zinc/35/18/43/348351843.db2.gz DDBMLOKUYBUUIL-WDEREUQCSA-N 1 2 222.292 0.478 20 30 BCEDLO CN1CC[N@H+](Cc2ccnc(C#N)c2)CCC1=O ZINC000595771811 348336817 /nfs/dbraw/zinc/33/68/17/348336817.db2.gz GELVNZUSIBDSHG-UHFFFAOYSA-N 1 2 244.298 0.617 20 30 BCEDLO CN1CC[N@@H+](Cc2ccnc(C#N)c2)CCC1=O ZINC000595771811 348336819 /nfs/dbraw/zinc/33/68/19/348336819.db2.gz GELVNZUSIBDSHG-UHFFFAOYSA-N 1 2 244.298 0.617 20 30 BCEDLO CN1CC[N@H+](C[C@@H](C#N)CCC#N)CCC1=O ZINC000595780028 348339456 /nfs/dbraw/zinc/33/94/56/348339456.db2.gz BRCFJBSGFNTGLU-LLVKDONJSA-N 1 2 234.303 0.594 20 30 BCEDLO CN1CC[N@@H+](C[C@@H](C#N)CCC#N)CCC1=O ZINC000595780028 348339459 /nfs/dbraw/zinc/33/94/59/348339459.db2.gz BRCFJBSGFNTGLU-LLVKDONJSA-N 1 2 234.303 0.594 20 30 BCEDLO CCN(CC[NH+]1CCOCC1)[C@@H](C)C#N ZINC000595814610 348342988 /nfs/dbraw/zinc/34/29/88/348342988.db2.gz WNYQVTHMXGDCMI-NSHDSACASA-N 1 2 211.309 0.553 20 30 BCEDLO CC(C)NC(=O)C[N@@H+]1CC[C@@](C)(C#N)C1 ZINC000595833565 348367535 /nfs/dbraw/zinc/36/75/35/348367535.db2.gz DMXZUWMTPGKFDI-NSHDSACASA-N 1 2 209.293 0.747 20 30 BCEDLO CC(C)NC(=O)C[N@H+]1CC[C@@](C)(C#N)C1 ZINC000595833565 348367537 /nfs/dbraw/zinc/36/75/37/348367537.db2.gz DMXZUWMTPGKFDI-NSHDSACASA-N 1 2 209.293 0.747 20 30 BCEDLO CN1CC[C@H]([N@@H+]2CC[C@@](C)(C#N)C2)C1=O ZINC000595839318 348372697 /nfs/dbraw/zinc/37/26/97/348372697.db2.gz HTMAKUNWIMMBFV-ONGXEEELSA-N 1 2 207.277 0.453 20 30 BCEDLO CN1CC[C@H]([N@H+]2CC[C@@](C)(C#N)C2)C1=O ZINC000595839318 348372698 /nfs/dbraw/zinc/37/26/98/348372698.db2.gz HTMAKUNWIMMBFV-ONGXEEELSA-N 1 2 207.277 0.453 20 30 BCEDLO C[C@@]1(C#N)CC[N@H+](CCN2CCCC2=O)C1 ZINC000595839821 348373853 /nfs/dbraw/zinc/37/38/53/348373853.db2.gz LWIIDGYFUFCLMO-LBPRGKRZSA-N 1 2 221.304 0.844 20 30 BCEDLO C[C@@]1(C#N)CC[N@@H+](CCN2CCCC2=O)C1 ZINC000595839821 348373856 /nfs/dbraw/zinc/37/38/56/348373856.db2.gz LWIIDGYFUFCLMO-LBPRGKRZSA-N 1 2 221.304 0.844 20 30 BCEDLO CCN1CC[C@@H]([N@@H+]2CC[C@](C)(C#N)C2)C1=O ZINC000595842123 348376831 /nfs/dbraw/zinc/37/68/31/348376831.db2.gz PQWBSQYFIMNVMR-ZYHUDNBSSA-N 1 2 221.304 0.843 20 30 BCEDLO CCN1CC[C@@H]([N@H+]2CC[C@](C)(C#N)C2)C1=O ZINC000595842123 348376834 /nfs/dbraw/zinc/37/68/34/348376834.db2.gz PQWBSQYFIMNVMR-ZYHUDNBSSA-N 1 2 221.304 0.843 20 30 BCEDLO C=CCC[C@@H](O)C[NH2+][C@@H](C(=O)OC)C1CC1 ZINC000276416434 166298114 /nfs/dbraw/zinc/29/81/14/166298114.db2.gz HXNHAUGVCJHTAR-GHMZBOCLSA-N 1 2 227.304 0.855 20 30 BCEDLO C[C@@H](C[NH+]1CCOCC1)Nc1c(C#N)cnn1C ZINC000596074430 348438162 /nfs/dbraw/zinc/43/81/62/348438162.db2.gz ALIBKGBEBALYEO-JTQLQIEISA-N 1 2 249.318 0.424 20 30 BCEDLO Cn1c[nH+]cc1CCn1cc(C#N)ccc1=O ZINC000596281250 348487423 /nfs/dbraw/zinc/48/74/23/348487423.db2.gz KAZXLHABDCLNDR-UHFFFAOYSA-N 1 2 228.255 0.696 20 30 BCEDLO C=CCC[C@H](O)C[N@@H+](CCOC)CC(=O)OC ZINC000268542342 166302699 /nfs/dbraw/zinc/30/26/99/166302699.db2.gz LFYWQTYGGQAHSR-NSHDSACASA-N 1 2 245.319 0.435 20 30 BCEDLO C=CCC[C@H](O)C[N@H+](CCOC)CC(=O)OC ZINC000268542342 166302701 /nfs/dbraw/zinc/30/27/01/166302701.db2.gz LFYWQTYGGQAHSR-NSHDSACASA-N 1 2 245.319 0.435 20 30 BCEDLO Cc1cn2c([nH+]1)CN(c1c(C#N)cnn1C)CC2 ZINC000596189326 348457496 /nfs/dbraw/zinc/45/74/96/348457496.db2.gz HEKNTJLQXLGIII-UHFFFAOYSA-N 1 2 242.286 0.817 20 30 BCEDLO Cn1c[nH+]c(CCNc2c(C#N)cnn2C)c1 ZINC000596265863 348479952 /nfs/dbraw/zinc/47/99/52/348479952.db2.gz VTHCHMSCHJHSCL-UHFFFAOYSA-N 1 2 230.275 0.680 20 30 BCEDLO N#Cc1nccc(N2CCc3[nH+]c[nH]c3C2)n1 ZINC000596237162 348482584 /nfs/dbraw/zinc/48/25/84/348482584.db2.gz QSQUAMFCONJTIS-UHFFFAOYSA-N 1 2 226.243 0.634 20 30 BCEDLO Cc1cc(NC/C=C\CO)c(C#N)c[nH+]1 ZINC000596423221 348527772 /nfs/dbraw/zinc/52/77/72/348527772.db2.gz KFHLXFANXNGQGQ-IHWYPQMZSA-N 1 2 203.245 0.644 20 30 BCEDLO C[C@H](Nc1ccnc(C#N)n1)c1[nH+]ccn1C ZINC000596541533 348583635 /nfs/dbraw/zinc/58/36/35/348583635.db2.gz HEQOZVOYLAVOGO-QMMMGPOBSA-N 1 2 228.259 0.677 20 30 BCEDLO C[C@@H](Cn1cc[nH+]c1)NC(=O)[C@@H](C)CC#N ZINC000596812583 348624915 /nfs/dbraw/zinc/62/49/15/348624915.db2.gz HHMSSLPSVHPBOS-UWVGGRQHSA-N 1 2 220.276 0.938 20 30 BCEDLO CCN(CC#N)C(=O)[C@@H]1C[C@H]1c1c[nH+]cn1C ZINC000596919033 348634216 /nfs/dbraw/zinc/63/42/16/348634216.db2.gz KBZBPQUWUNOGRW-NXEZZACHSA-N 1 2 232.287 0.896 20 30 BCEDLO C[C@@H](CC#N)C(=O)N[C@@H]1CCc2c[nH+]cn2C1 ZINC000597641546 348772705 /nfs/dbraw/zinc/77/27/05/348772705.db2.gz HJHSRHFTSLPBDP-VHSXEESVSA-N 1 2 232.287 0.864 20 30 BCEDLO Cc1c[nH+]c2cc(C(=O)N[C@@H](C#N)CO)ccn12 ZINC000597738175 348802018 /nfs/dbraw/zinc/80/20/18/348802018.db2.gz DDUAFZCEVYBKSO-JTQLQIEISA-N 1 2 244.254 0.257 20 30 BCEDLO CC(C)N1CC[C@H]([NH2+][C@@H](C)CC#N)C1=O ZINC000308830986 348760878 /nfs/dbraw/zinc/76/08/78/348760878.db2.gz AKHNATVVBFJPPH-UWVGGRQHSA-N 1 2 209.293 0.887 20 30 BCEDLO N#CCC1CN(C(=O)[C@@H]2CCc3c[nH+]cn3C2)C1 ZINC000598023987 348862263 /nfs/dbraw/zinc/86/22/63/348862263.db2.gz AWIKIUUWUYVHRC-LLVKDONJSA-N 1 2 244.298 0.818 20 30 BCEDLO N#CCC1CN(C(=O)[C@@H]2CCc3[nH+]ccn3C2)C1 ZINC000598025429 348863776 /nfs/dbraw/zinc/86/37/76/348863776.db2.gz MAPFEFDQBDMSBX-LLVKDONJSA-N 1 2 244.298 0.818 20 30 BCEDLO C[C@@H]1C(=O)NCC[N@H+]1C[C@@H](O)CC(C)(C)C#N ZINC000598589488 348996388 /nfs/dbraw/zinc/99/63/88/348996388.db2.gz IWXGRCQQBCGGOJ-ZJUUUORDSA-N 1 2 239.319 0.107 20 30 BCEDLO C[C@@H]1C(=O)NCC[N@@H+]1C[C@@H](O)CC(C)(C)C#N ZINC000598589488 348996394 /nfs/dbraw/zinc/99/63/94/348996394.db2.gz IWXGRCQQBCGGOJ-ZJUUUORDSA-N 1 2 239.319 0.107 20 30 BCEDLO CN1CC[N@H+](C[C@H](O)CC(C)(C)C#N)CC1=O ZINC000598592103 348997430 /nfs/dbraw/zinc/99/74/30/348997430.db2.gz FVZQQSXLSDFLSR-SNVBAGLBSA-N 1 2 239.319 0.061 20 30 BCEDLO CN1CC[N@@H+](C[C@H](O)CC(C)(C)C#N)CC1=O ZINC000598592103 348997433 /nfs/dbraw/zinc/99/74/33/348997433.db2.gz FVZQQSXLSDFLSR-SNVBAGLBSA-N 1 2 239.319 0.061 20 30 BCEDLO C[N@@H+]1CCOC[C@@H]1CNc1cccc(C#N)n1 ZINC000599160957 349108431 /nfs/dbraw/zinc/10/84/31/349108431.db2.gz MQYDVORBNPZYQP-NSHDSACASA-N 1 2 232.287 0.696 20 30 BCEDLO C[N@H+]1CCOC[C@@H]1CNc1cccc(C#N)n1 ZINC000599160957 349108434 /nfs/dbraw/zinc/10/84/34/349108434.db2.gz MQYDVORBNPZYQP-NSHDSACASA-N 1 2 232.287 0.696 20 30 BCEDLO N#CC1(CC(=O)N[C@@H]2Cc3c[nH+]cn3C2)CC1 ZINC000598945794 349063489 /nfs/dbraw/zinc/06/34/89/349063489.db2.gz BDHVWOGJTGZCBU-SECBINFHSA-N 1 2 230.271 0.618 20 30 BCEDLO N#CCCCN1CC[NH+](Cc2cn[nH]c2)CC1 ZINC000599439504 349177677 /nfs/dbraw/zinc/17/76/77/349177677.db2.gz UZIKIRQRUOJZEG-UHFFFAOYSA-N 1 2 233.319 0.831 20 30 BCEDLO C=CC[N@@H+](C)Cc1cnc(C(=O)OC)cn1 ZINC000599382764 349163959 /nfs/dbraw/zinc/16/39/59/349163959.db2.gz ZBALETHKHWTSJH-UHFFFAOYSA-N 1 2 221.260 0.881 20 30 BCEDLO C=CC[N@H+](C)Cc1cnc(C(=O)OC)cn1 ZINC000599382764 349163961 /nfs/dbraw/zinc/16/39/61/349163961.db2.gz ZBALETHKHWTSJH-UHFFFAOYSA-N 1 2 221.260 0.881 20 30 BCEDLO COC(=O)[C@]1(OC)CC[N@H+](CC2(C#N)CC2)C1 ZINC000599568040 349214696 /nfs/dbraw/zinc/21/46/96/349214696.db2.gz YMXGUJRXXSWHSI-LBPRGKRZSA-N 1 2 238.287 0.554 20 30 BCEDLO COC(=O)[C@]1(OC)CC[N@@H+](CC2(C#N)CC2)C1 ZINC000599568040 349214700 /nfs/dbraw/zinc/21/47/00/349214700.db2.gz YMXGUJRXXSWHSI-LBPRGKRZSA-N 1 2 238.287 0.554 20 30 BCEDLO CNS(=O)(=O)C[C@H]1CCC[N@H+](CCC#N)C1 ZINC000599694782 349247739 /nfs/dbraw/zinc/24/77/39/349247739.db2.gz VJXMJPFYPLPWGC-JTQLQIEISA-N 1 2 245.348 0.161 20 30 BCEDLO CNS(=O)(=O)C[C@H]1CCC[N@@H+](CCC#N)C1 ZINC000599694782 349247740 /nfs/dbraw/zinc/24/77/40/349247740.db2.gz VJXMJPFYPLPWGC-JTQLQIEISA-N 1 2 245.348 0.161 20 30 BCEDLO CC(=O)NC[C@@H]1CCCC[N@@H+]1CCC#N ZINC000599705712 349249562 /nfs/dbraw/zinc/24/95/62/349249562.db2.gz ZHBQIZRWHRBONY-NSHDSACASA-N 1 2 209.293 0.891 20 30 BCEDLO CC(=O)NC[C@@H]1CCCC[N@H+]1CCC#N ZINC000599705712 349249564 /nfs/dbraw/zinc/24/95/64/349249564.db2.gz ZHBQIZRWHRBONY-NSHDSACASA-N 1 2 209.293 0.891 20 30 BCEDLO CN1CCCC[C@H]([N@H+](C)CCC#N)C1=O ZINC000601969763 349406783 /nfs/dbraw/zinc/40/67/83/349406783.db2.gz LIFRBWMSDCMQEK-JTQLQIEISA-N 1 2 209.293 0.843 20 30 BCEDLO CN1CCCC[C@H]([N@@H+](C)CCC#N)C1=O ZINC000601969763 349406785 /nfs/dbraw/zinc/40/67/85/349406785.db2.gz LIFRBWMSDCMQEK-JTQLQIEISA-N 1 2 209.293 0.843 20 30 BCEDLO CCN(CC#N)C(=O)[C@@H]1C[C@H]1c1c[nH+]c[nH]1 ZINC000602081069 349431079 /nfs/dbraw/zinc/43/10/79/349431079.db2.gz YKPLRDOBFUXOPJ-RKDXNWHRSA-N 1 2 218.260 0.885 20 30 BCEDLO CCN(CC#N)C(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1 ZINC000602081069 349431083 /nfs/dbraw/zinc/43/10/83/349431083.db2.gz YKPLRDOBFUXOPJ-RKDXNWHRSA-N 1 2 218.260 0.885 20 30 BCEDLO N#CCC[NH+]1CCC(n2cncn2)CC1 ZINC000157121239 191090591 /nfs/dbraw/zinc/09/05/91/191090591.db2.gz DNZBNDNQJLSNSC-UHFFFAOYSA-N 1 2 205.265 0.829 20 30 BCEDLO C=CCCNC(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000637267280 350364540 /nfs/dbraw/zinc/36/45/40/350364540.db2.gz ZZPAHSDBGAVHCN-SECBINFHSA-N 1 2 220.276 0.683 20 30 BCEDLO CC(C)[C@@H](C#N)NC(=O)Cn1cc[nH+]c1 ZINC000266810765 535126369 /nfs/dbraw/zinc/12/63/69/535126369.db2.gz FWSHSENTRWILOO-SECBINFHSA-N 1 2 206.249 0.547 20 30 BCEDLO N#CCC[N@H+]1CCSC[C@@H]1CCO ZINC000336645741 350415648 /nfs/dbraw/zinc/41/56/48/350415648.db2.gz YYMDBYIWRAJICW-VIFPVBQESA-N 1 2 200.307 0.700 20 30 BCEDLO N#CCC[N@@H+]1CCSC[C@@H]1CCO ZINC000336645741 350415651 /nfs/dbraw/zinc/41/56/51/350415651.db2.gz YYMDBYIWRAJICW-VIFPVBQESA-N 1 2 200.307 0.700 20 30 BCEDLO CC#CC[NH+]1CCN(C(=O)c2ccccn2)CC1 ZINC000158997413 191107810 /nfs/dbraw/zinc/10/78/10/191107810.db2.gz KAOYCQGOVMTTMC-UHFFFAOYSA-N 1 2 243.310 0.863 20 30 BCEDLO O=C(N[C@H]1CCn2cc[nH+]c2C1)c1cn[nH]c1 ZINC000330291483 350546086 /nfs/dbraw/zinc/54/60/86/350546086.db2.gz CVQBVCGVCIWZME-VIFPVBQESA-N 1 2 231.259 0.926 20 30 BCEDLO C=CC[C@@H](CO)NC(=O)[C@@H]1CCn2c[nH+]cc2C1 ZINC000337083103 350551171 /nfs/dbraw/zinc/55/11/71/350551171.db2.gz XUSQWOJTCAMGQN-MNOVXSKESA-N 1 2 249.314 0.499 20 30 BCEDLO C=CC[C@@H](CO)NC(=O)[C@H]1CCn2c[nH+]cc2C1 ZINC000337083104 350551193 /nfs/dbraw/zinc/55/11/93/350551193.db2.gz XUSQWOJTCAMGQN-QWRGUYRKSA-N 1 2 249.314 0.499 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCc2ncccc2C1 ZINC000366333640 350748545 /nfs/dbraw/zinc/74/85/45/350748545.db2.gz QMHNFVOPVFWPPW-UHFFFAOYSA-N 1 2 231.299 0.742 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCc2ncccc2C1 ZINC000366333640 350748547 /nfs/dbraw/zinc/74/85/47/350748547.db2.gz QMHNFVOPVFWPPW-UHFFFAOYSA-N 1 2 231.299 0.742 20 30 BCEDLO Cn1cc(C#N)cc1C(=O)N1CC[NH+](C)CC1 ZINC000177597906 366011296 /nfs/dbraw/zinc/01/12/96/366011296.db2.gz YZXJWFXWYFNAIJ-UHFFFAOYSA-N 1 2 232.287 0.284 20 30 BCEDLO CC#CCNC(=O)[C@H]1CCn2cc(C)[nH+]c2C1 ZINC000626302363 350929029 /nfs/dbraw/zinc/92/90/29/350929029.db2.gz UMGQDTZYGHFYCW-NSHDSACASA-N 1 2 231.299 0.893 20 30 BCEDLO CCS(=O)(=O)N1CC[NH+](CCCC#N)CC1 ZINC000052113920 350950522 /nfs/dbraw/zinc/95/05/22/350950522.db2.gz ZXMOQIFYLJTVCS-UHFFFAOYSA-N 1 2 245.348 0.257 20 30 BCEDLO CC(C)CNC(=O)C[NH+]1CCC(C#N)CC1 ZINC000057907496 191132581 /nfs/dbraw/zinc/13/25/81/191132581.db2.gz RQZKMFMNRYSNPM-UHFFFAOYSA-N 1 2 223.320 0.994 20 30 BCEDLO C[C@@H](C#N)C[NH2+][C@@H]1CCCS(=O)(=O)C1 ZINC000068940387 351297457 /nfs/dbraw/zinc/29/74/57/351297457.db2.gz KAHQTGXIDHOQHW-DTWKUNHWSA-N 1 2 216.306 0.313 20 30 BCEDLO NC(CCO)=[NH+]OCc1ccc(F)cn1 ZINC000276055536 351609126 /nfs/dbraw/zinc/60/91/26/351609126.db2.gz JWSVYLFYBKWLBY-UHFFFAOYSA-N 1 2 213.212 0.392 20 30 BCEDLO N#CCC(=O)NCCc1cn2ccccc2[nH+]1 ZINC000273945437 351553596 /nfs/dbraw/zinc/55/35/96/351553596.db2.gz DJHCWYWZEQLEDJ-UHFFFAOYSA-N 1 2 228.255 0.907 20 30 BCEDLO CCNC(=O)C[N@H+](C)[C@H]1CCC[C@H]1C#N ZINC000250328482 363081685 /nfs/dbraw/zinc/08/16/85/363081685.db2.gz ODJZQPAFGUQMGD-UWVGGRQHSA-N 1 2 209.293 0.747 20 30 BCEDLO CCNC(=O)C[N@@H+](C)[C@H]1CCC[C@H]1C#N ZINC000250328482 363081692 /nfs/dbraw/zinc/08/16/92/363081692.db2.gz ODJZQPAFGUQMGD-UWVGGRQHSA-N 1 2 209.293 0.747 20 30 BCEDLO Cn1c[nH+]cc1CCC(=O)N1CC(C)(C#N)C1 ZINC000281993576 351920343 /nfs/dbraw/zinc/92/03/43/351920343.db2.gz ZYCVOLXWWCWZPD-UHFFFAOYSA-N 1 2 232.287 0.725 20 30 BCEDLO C=C1CC[NH+](Cc2cnc(N)nc2N)CC1 ZINC000638033981 351914238 /nfs/dbraw/zinc/91/42/38/351914238.db2.gz YYAGXPCQJTYJPA-UHFFFAOYSA-N 1 2 219.292 0.454 20 30 BCEDLO C=CCN1CC[C@@H]([N@@H+](C)C[C@H](C)C#N)C1=O ZINC000281927780 351916555 /nfs/dbraw/zinc/91/65/55/351916555.db2.gz HSERQAJKYLAGFY-GHMZBOCLSA-N 1 2 221.304 0.865 20 30 BCEDLO C=CCN1CC[C@@H]([N@H+](C)C[C@H](C)C#N)C1=O ZINC000281927780 351916559 /nfs/dbraw/zinc/91/65/59/351916559.db2.gz HSERQAJKYLAGFY-GHMZBOCLSA-N 1 2 221.304 0.865 20 30 BCEDLO C#CCNC(=O)NCc1c[nH+]ccc1OC ZINC000292361094 352316800 /nfs/dbraw/zinc/31/68/00/352316800.db2.gz RAFQHIJMNYCIBO-UHFFFAOYSA-N 1 2 219.244 0.523 20 30 BCEDLO C=CC[N@@H+](CCCO)[C@H]1CCS(=O)(=O)C1 ZINC000067400061 166342499 /nfs/dbraw/zinc/34/24/99/166342499.db2.gz JAHWYVYLGCHXDV-JTQLQIEISA-N 1 2 233.333 0.044 20 30 BCEDLO C=CC[N@H+](CCCO)[C@H]1CCS(=O)(=O)C1 ZINC000067400061 166342502 /nfs/dbraw/zinc/34/25/02/166342502.db2.gz JAHWYVYLGCHXDV-JTQLQIEISA-N 1 2 233.333 0.044 20 30 BCEDLO CNC(=O)[C@H]1CCC[N@@H+]1Cc1ccc(C#N)cn1 ZINC000618904157 352330646 /nfs/dbraw/zinc/33/06/46/352330646.db2.gz SOYPNAHRAMKIOP-GFCCVEGCSA-N 1 2 244.298 0.664 20 30 BCEDLO CNC(=O)[C@H]1CCC[N@H+]1Cc1ccc(C#N)cn1 ZINC000618904157 352330651 /nfs/dbraw/zinc/33/06/51/352330651.db2.gz SOYPNAHRAMKIOP-GFCCVEGCSA-N 1 2 244.298 0.664 20 30 BCEDLO CC[C@@H](C#N)C(=O)N[C@@H](C)Cn1cc[nH+]c1 ZINC000044825438 352442823 /nfs/dbraw/zinc/44/28/23/352442823.db2.gz AKGZQXWBIJGJOW-UWVGGRQHSA-N 1 2 220.276 0.938 20 30 BCEDLO C=CC[N@@H+](C)CCN(CC)Cc1n[nH]c(=O)[nH]1 ZINC000411645057 191203545 /nfs/dbraw/zinc/20/35/45/191203545.db2.gz SDMXSHBDBFUCHG-UHFFFAOYSA-N 1 2 239.323 0.450 20 30 BCEDLO C=CC[N@H+](C)CCN(CC)Cc1n[nH]c(=O)[nH]1 ZINC000411645057 191203548 /nfs/dbraw/zinc/20/35/48/191203548.db2.gz SDMXSHBDBFUCHG-UHFFFAOYSA-N 1 2 239.323 0.450 20 30 BCEDLO CCN1CC[N@@H+]([C@H](C)CCC#N)CC1=O ZINC000411530914 191193219 /nfs/dbraw/zinc/19/32/19/191193219.db2.gz WGVGMLRBLTZIIJ-SNVBAGLBSA-N 1 2 209.293 0.843 20 30 BCEDLO CCN1CC[N@H+]([C@H](C)CCC#N)CC1=O ZINC000411530914 191193221 /nfs/dbraw/zinc/19/32/21/191193221.db2.gz WGVGMLRBLTZIIJ-SNVBAGLBSA-N 1 2 209.293 0.843 20 30 BCEDLO CC[N@@H+](CC(=O)N1CCOCC1)C[C@H](C)C#N ZINC000042324046 352626991 /nfs/dbraw/zinc/62/69/91/352626991.db2.gz WMMQUMMGDFSZOY-LLVKDONJSA-N 1 2 239.319 0.327 20 30 BCEDLO CC[N@H+](CC(=O)N1CCOCC1)C[C@H](C)C#N ZINC000042324046 352626993 /nfs/dbraw/zinc/62/69/93/352626993.db2.gz WMMQUMMGDFSZOY-LLVKDONJSA-N 1 2 239.319 0.327 20 30 BCEDLO CC#CCN(C)C(=O)[C@@H]1CCn2c[nH+]cc2C1 ZINC000334203693 352797555 /nfs/dbraw/zinc/79/75/55/352797555.db2.gz REGMYYLHHPKADX-LLVKDONJSA-N 1 2 231.299 0.927 20 30 BCEDLO C=CCNC(=O)C[N@H+](CC)C[C@@H](C)C#N ZINC000042323932 166365834 /nfs/dbraw/zinc/36/58/34/166365834.db2.gz OGZRNZRJZZCXGL-JTQLQIEISA-N 1 2 209.293 0.770 20 30 BCEDLO C=CCNC(=O)C[N@@H+](CC)C[C@@H](C)C#N ZINC000042323932 166365836 /nfs/dbraw/zinc/36/58/36/166365836.db2.gz OGZRNZRJZZCXGL-JTQLQIEISA-N 1 2 209.293 0.770 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCO[C@H](C)[C@H]1C ZINC000155990852 166366512 /nfs/dbraw/zinc/36/65/12/166366512.db2.gz FUJOAMYEDCJBMG-NXEZZACHSA-N 1 2 212.293 0.398 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCO[C@H](C)[C@H]1C ZINC000155990852 166366515 /nfs/dbraw/zinc/36/65/15/166366515.db2.gz FUJOAMYEDCJBMG-NXEZZACHSA-N 1 2 212.293 0.398 20 30 BCEDLO CC#CCC[N@H+]1C[C@H](O)C[C@@H]1C(=O)OC ZINC000168545116 188073891 /nfs/dbraw/zinc/07/38/91/188073891.db2.gz JHNLCNWMRVUQDT-NXEZZACHSA-N 1 2 211.261 0.008 20 30 BCEDLO CC#CCC[N@@H+]1C[C@H](O)C[C@@H]1C(=O)OC ZINC000168545116 188073893 /nfs/dbraw/zinc/07/38/93/188073893.db2.gz JHNLCNWMRVUQDT-NXEZZACHSA-N 1 2 211.261 0.008 20 30 BCEDLO C=C(Cl)C[N@H+]1CCC[C@H]1C(=O)NC ZINC000170928526 188079581 /nfs/dbraw/zinc/07/95/81/188079581.db2.gz KLVWFKPDSLZGLR-QMMMGPOBSA-N 1 2 202.685 0.949 20 30 BCEDLO C=C(Cl)C[N@@H+]1CCC[C@H]1C(=O)NC ZINC000170928526 188079583 /nfs/dbraw/zinc/07/95/83/188079583.db2.gz KLVWFKPDSLZGLR-QMMMGPOBSA-N 1 2 202.685 0.949 20 30 BCEDLO CC#CC[N@H+]1CCC[C@@H](O)[C@@H]1C(=O)OC ZINC000189559046 188081299 /nfs/dbraw/zinc/08/12/99/188081299.db2.gz HNVHWIHDZWWHSP-NXEZZACHSA-N 1 2 211.261 0.008 20 30 BCEDLO CC#CC[N@@H+]1CCC[C@@H](O)[C@@H]1C(=O)OC ZINC000189559046 188081300 /nfs/dbraw/zinc/08/13/00/188081300.db2.gz HNVHWIHDZWWHSP-NXEZZACHSA-N 1 2 211.261 0.008 20 30 BCEDLO CC(C)[NH+]1CC(NC(=O)c2ccc(C#N)o2)C1 ZINC000334164241 188083124 /nfs/dbraw/zinc/08/31/24/188083124.db2.gz AACSCECRTYQICA-UHFFFAOYSA-N 1 2 233.271 0.974 20 30 BCEDLO C#CC[N@@H+](CC(=O)Nc1cc(C)nn1C)C1CC1 ZINC000274041280 188091880 /nfs/dbraw/zinc/09/18/80/188091880.db2.gz FJOFKQZMBUVEHB-UHFFFAOYSA-N 1 2 246.314 0.765 20 30 BCEDLO C#CC[N@H+](CC(=O)Nc1cc(C)nn1C)C1CC1 ZINC000274041280 188091882 /nfs/dbraw/zinc/09/18/82/188091882.db2.gz FJOFKQZMBUVEHB-UHFFFAOYSA-N 1 2 246.314 0.765 20 30 BCEDLO C=CC[C@H](CO)Nc1nc2c(cnn2C)c(N)[nH+]1 ZINC000278497499 188094508 /nfs/dbraw/zinc/09/45/08/188094508.db2.gz WXWSJYNJJSPHKU-SSDOTTSWSA-N 1 2 248.290 0.294 20 30 BCEDLO C#CCC(CC#C)C(=O)NCC[NH+]1CCOCC1 ZINC000277309002 188095240 /nfs/dbraw/zinc/09/52/40/188095240.db2.gz CULOGDGVLFTEBV-UHFFFAOYSA-N 1 2 248.326 0.098 20 30 BCEDLO N#Cc1ccnc(NCC[NH+]2CCOCC2)c1 ZINC000019507461 188107677 /nfs/dbraw/zinc/10/76/77/188107677.db2.gz OFOVHJAOUXADSK-UHFFFAOYSA-N 1 2 232.287 0.697 20 30 BCEDLO C[C@H](O)CCNC(=O)NCc1[nH+]ccn1C ZINC000330784053 353186067 /nfs/dbraw/zinc/18/60/67/353186067.db2.gz JKERWPRXWSIGDR-QMMMGPOBSA-N 1 2 226.280 0.195 20 30 BCEDLO N#CCN1CC[NH+](Cc2ccccn2)CC1 ZINC000049816131 188125684 /nfs/dbraw/zinc/12/56/84/188125684.db2.gz WGERZKOFGGUIMA-UHFFFAOYSA-N 1 2 216.288 0.723 20 30 BCEDLO CO[C@@]1(CNC(=O)c2c[nH+]c(C)[nH]2)CCOC1 ZINC000330890434 353198931 /nfs/dbraw/zinc/19/89/31/353198931.db2.gz HIVXHXRRVXKFOU-LLVKDONJSA-N 1 2 239.275 0.828 20 30 BCEDLO C=C[C@H](C)NC(=O)NC[C@@H](C)[NH+]1CCOCC1 ZINC000330936187 353201875 /nfs/dbraw/zinc/20/18/75/353201875.db2.gz QWQDTPVTQQXMQJ-WDEREUQCSA-N 1 2 241.335 0.785 20 30 BCEDLO C=C[C@H](C)NC(=O)N[C@H](C)C[NH+]1CCOCC1 ZINC000330933276 353207267 /nfs/dbraw/zinc/20/72/67/353207267.db2.gz CDDFMDAXGSJMOC-WDEREUQCSA-N 1 2 241.335 0.785 20 30 BCEDLO CN(CCCO)C(=O)NCCn1cc[nH+]c1 ZINC000331283792 353234751 /nfs/dbraw/zinc/23/47/51/353234751.db2.gz WOIMAIXXNBSGQD-UHFFFAOYSA-N 1 2 226.280 0.111 20 30 BCEDLO CN(CCCO)C([O-])=[NH+]CCn1cc[nH+]c1 ZINC000331283792 353234752 /nfs/dbraw/zinc/23/47/52/353234752.db2.gz WOIMAIXXNBSGQD-UHFFFAOYSA-N 1 2 226.280 0.111 20 30 BCEDLO CC1(C)COCC[N@@H+]1CCNC(=O)NCCF ZINC000331246192 353237596 /nfs/dbraw/zinc/23/75/96/353237596.db2.gz RYHSKSXXYMBQDP-UHFFFAOYSA-N 1 2 247.314 0.570 20 30 BCEDLO CC1(C)COCC[N@H+]1CCNC(=O)NCCF ZINC000331246192 353237600 /nfs/dbraw/zinc/23/76/00/353237600.db2.gz RYHSKSXXYMBQDP-UHFFFAOYSA-N 1 2 247.314 0.570 20 30 BCEDLO C[C@H](CNC(=O)NCCF)[NH+]1CCOCC1 ZINC000331253113 353237977 /nfs/dbraw/zinc/23/79/77/353237977.db2.gz ZLKPUAKDGIAYHM-SECBINFHSA-N 1 2 233.287 0.180 20 30 BCEDLO Cn1cc[nH+]c1CNC(=O)Nc1ccnn1C ZINC000331138124 353221980 /nfs/dbraw/zinc/22/19/80/353221980.db2.gz SOLOMYCUBYXMFX-UHFFFAOYSA-N 1 2 234.263 0.680 20 30 BCEDLO CN(CC[NH+]1CCOCC1)C(=O)NCCC#N ZINC000331162619 353224465 /nfs/dbraw/zinc/22/44/65/353224465.db2.gz RULVSPAYHIZFML-UHFFFAOYSA-N 1 2 240.307 0.078 20 30 BCEDLO C[C@@H](CNC(=O)NCCC#N)[NH+]1CCOCC1 ZINC000331130771 353225696 /nfs/dbraw/zinc/22/56/96/353225696.db2.gz GOPIBLIXNITFFH-JTQLQIEISA-N 1 2 240.307 0.124 20 30 BCEDLO C=C[C@@H](C)NC(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000334050029 353256582 /nfs/dbraw/zinc/25/65/82/353256582.db2.gz SIFFIGBGMPMYBB-ZJUUUORDSA-N 1 2 227.308 0.191 20 30 BCEDLO C=C[C@@H](C)NC(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000334050029 353256585 /nfs/dbraw/zinc/25/65/85/353256585.db2.gz SIFFIGBGMPMYBB-ZJUUUORDSA-N 1 2 227.308 0.191 20 30 BCEDLO CC(C)C[C@@H]1COCC[N@@H+]1CC(=O)NCC#N ZINC000072979649 353283680 /nfs/dbraw/zinc/28/36/80/353283680.db2.gz PCSQLCXIUCPKDK-LLVKDONJSA-N 1 2 239.319 0.373 20 30 BCEDLO CC(C)C[C@@H]1COCC[N@H+]1CC(=O)NCC#N ZINC000072979649 353283683 /nfs/dbraw/zinc/28/36/83/353283683.db2.gz PCSQLCXIUCPKDK-LLVKDONJSA-N 1 2 239.319 0.373 20 30 BCEDLO C=C(C)CNC(=O)NC[C@H](C)[NH+]1CCOCC1 ZINC000161935237 353300872 /nfs/dbraw/zinc/30/08/72/353300872.db2.gz UMAUOHGLLCMXER-NSHDSACASA-N 1 2 241.335 0.582 20 30 BCEDLO CCN(CCC#N)C(=O)C[N@@H+]1CCO[C@@H](C)C1 ZINC000076833679 353341773 /nfs/dbraw/zinc/34/17/73/353341773.db2.gz RVLKFRHUUXZWCS-NSHDSACASA-N 1 2 239.319 0.469 20 30 BCEDLO CCN(CCC#N)C(=O)C[N@H+]1CCO[C@@H](C)C1 ZINC000076833679 353341776 /nfs/dbraw/zinc/34/17/76/353341776.db2.gz RVLKFRHUUXZWCS-NSHDSACASA-N 1 2 239.319 0.469 20 30 BCEDLO C[C@H](c1cnn(C)c1)[N@H+](C)CC(=O)NCC#N ZINC000180371692 353388582 /nfs/dbraw/zinc/38/85/82/353388582.db2.gz ORHMTMLAVBZBDS-SECBINFHSA-N 1 2 235.291 0.053 20 30 BCEDLO C[C@H](c1cnn(C)c1)[N@@H+](C)CC(=O)NCC#N ZINC000180371692 353388585 /nfs/dbraw/zinc/38/85/85/353388585.db2.gz ORHMTMLAVBZBDS-SECBINFHSA-N 1 2 235.291 0.053 20 30 BCEDLO C=CCN1CC[C@@H](N(C)Cc2[nH]cc[nH+]2)C1=O ZINC000281400068 353446078 /nfs/dbraw/zinc/44/60/78/353446078.db2.gz XKTRHTFFFTWQLO-SNVBAGLBSA-N 1 2 234.303 0.628 20 30 BCEDLO C=CCN1CC[C@@H]([N@@H+](C)Cc2cnnn2C)C1=O ZINC000281117523 353429715 /nfs/dbraw/zinc/42/97/15/353429715.db2.gz BTSGSSPTGIRGRR-LLVKDONJSA-N 1 2 249.318 0.034 20 30 BCEDLO C=CCN1CC[C@@H]([N@H+](C)Cc2cnnn2C)C1=O ZINC000281117523 353429716 /nfs/dbraw/zinc/42/97/16/353429716.db2.gz BTSGSSPTGIRGRR-LLVKDONJSA-N 1 2 249.318 0.034 20 30 BCEDLO C=CCNC(=O)CNC(=O)Nc1cc[nH+]cc1C ZINC000182642292 353487352 /nfs/dbraw/zinc/48/73/52/353487352.db2.gz AANOLIFJSVAFSI-UHFFFAOYSA-N 1 2 248.286 0.814 20 30 BCEDLO C=CCN1CC[C@@H]([N@H+]2CCOC[C@@H]2C)C1=O ZINC000281934280 353468247 /nfs/dbraw/zinc/46/82/47/353468247.db2.gz IGVBNUDNAHGYMS-WDEREUQCSA-N 1 2 224.304 0.494 20 30 BCEDLO C=CCN1CC[C@@H]([N@@H+]2CCOC[C@@H]2C)C1=O ZINC000281934280 353468250 /nfs/dbraw/zinc/46/82/50/353468250.db2.gz IGVBNUDNAHGYMS-WDEREUQCSA-N 1 2 224.304 0.494 20 30 BCEDLO C#CC[NH+](CC#C)C[C@H]1CCCS(=O)(=O)C1 ZINC000284259779 353509722 /nfs/dbraw/zinc/50/97/22/353509722.db2.gz WVFICQIEMYKKCK-GFCCVEGCSA-N 1 2 239.340 0.380 20 30 BCEDLO CC#CCC[N@@H+]1C[C@H](OC)C[C@H]1c1nnc[nH]1 ZINC000284529425 353514138 /nfs/dbraw/zinc/51/41/38/353514138.db2.gz GKKSPFKGCWXWNM-MNOVXSKESA-N 1 2 234.303 0.980 20 30 BCEDLO CC#CCC[N@H+]1C[C@H](OC)C[C@H]1c1nnc[nH]1 ZINC000284529425 353514142 /nfs/dbraw/zinc/51/41/42/353514142.db2.gz GKKSPFKGCWXWNM-MNOVXSKESA-N 1 2 234.303 0.980 20 30 BCEDLO C=CCC[C@@H](C)[NH2+][C@@H](C(=O)OC)[C@@H](C)O ZINC000191967026 353528859 /nfs/dbraw/zinc/52/88/59/353528859.db2.gz YCDZJDNFVKRORF-OPRDCNLKSA-N 1 2 215.293 0.853 20 30 BCEDLO C=CCC[C@H](O)C[N@@H+](C)Cc1nncn1C ZINC000287048284 353576366 /nfs/dbraw/zinc/57/63/66/353576366.db2.gz UDEUQXIHNGPUSK-JTQLQIEISA-N 1 2 224.308 0.574 20 30 BCEDLO C=CCC[C@H](O)C[N@H+](C)Cc1nncn1C ZINC000287048284 353576370 /nfs/dbraw/zinc/57/63/70/353576370.db2.gz UDEUQXIHNGPUSK-JTQLQIEISA-N 1 2 224.308 0.574 20 30 BCEDLO C#CC(C)(C)[N@@H+](C)Cc1nc(N(C)C)no1 ZINC000286088514 353556445 /nfs/dbraw/zinc/55/64/45/353556445.db2.gz KMTUXQYNWIFENL-UHFFFAOYSA-N 1 2 222.292 0.979 20 30 BCEDLO C#CC(C)(C)[N@H+](C)Cc1nc(N(C)C)no1 ZINC000286088514 353556448 /nfs/dbraw/zinc/55/64/48/353556448.db2.gz KMTUXQYNWIFENL-UHFFFAOYSA-N 1 2 222.292 0.979 20 30 BCEDLO C#CC[NH+](CC#C)[C@H]1CCCN(C(C)C)C1=O ZINC000192608468 353560153 /nfs/dbraw/zinc/56/01/53/353560153.db2.gz ZXPQWWMEHPALQO-ZDUSSCGKSA-N 1 2 232.327 0.954 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@@H+]1CCC[C@](F)(CO)C1 ZINC000286702511 353569012 /nfs/dbraw/zinc/56/90/12/353569012.db2.gz BIUIIRYWAAGTBD-CMPLNLGQSA-N 1 2 244.310 0.474 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@H+]1CCC[C@](F)(CO)C1 ZINC000286702511 353569016 /nfs/dbraw/zinc/56/90/16/353569016.db2.gz BIUIIRYWAAGTBD-CMPLNLGQSA-N 1 2 244.310 0.474 20 30 BCEDLO CCCC[N@@H+]1CCOC[C@H]1C(=O)N[C@@H](C)C#N ZINC000184330020 353645643 /nfs/dbraw/zinc/64/56/43/353645643.db2.gz KZRMCQCIPOWALL-QWRGUYRKSA-N 1 2 239.319 0.516 20 30 BCEDLO CCCC[N@H+]1CCOC[C@H]1C(=O)N[C@@H](C)C#N ZINC000184330020 353645647 /nfs/dbraw/zinc/64/56/47/353645647.db2.gz KZRMCQCIPOWALL-QWRGUYRKSA-N 1 2 239.319 0.516 20 30 BCEDLO C#CCC[NH+]1CCN(C(=O)C(C)(F)F)CC1 ZINC000288496940 353607711 /nfs/dbraw/zinc/60/77/11/353607711.db2.gz HRGORTVPNRLMBA-UHFFFAOYSA-N 1 2 230.258 0.809 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@@H+](C)Cc1conc1CC ZINC000293346445 353745267 /nfs/dbraw/zinc/74/52/67/353745267.db2.gz HMMDZJORUMZVBA-SNVBAGLBSA-N 1 2 249.314 0.807 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@H+](C)Cc1conc1CC ZINC000293346445 353745269 /nfs/dbraw/zinc/74/52/69/353745269.db2.gz HMMDZJORUMZVBA-SNVBAGLBSA-N 1 2 249.314 0.807 20 30 BCEDLO C#CC[N@@H+](Cc1cn(CC(=O)OC)nn1)C1CC1 ZINC000295394882 353804890 /nfs/dbraw/zinc/80/48/90/353804890.db2.gz LOJXHAYJNSQCQO-UHFFFAOYSA-N 1 2 248.286 0.049 20 30 BCEDLO C#CC[N@H+](Cc1cn(CC(=O)OC)nn1)C1CC1 ZINC000295394882 353804892 /nfs/dbraw/zinc/80/48/92/353804892.db2.gz LOJXHAYJNSQCQO-UHFFFAOYSA-N 1 2 248.286 0.049 20 30 BCEDLO C[C@@H](C#N)C(=O)NC[C@H]1C[N@@H+](C2CC2)CCO1 ZINC000343356349 353870117 /nfs/dbraw/zinc/87/01/17/353870117.db2.gz QGOGLKVQQCXIKK-ONGXEEELSA-N 1 2 237.303 0.125 20 30 BCEDLO C[C@@H](C#N)C(=O)NC[C@H]1C[N@H+](C2CC2)CCO1 ZINC000343356349 353870119 /nfs/dbraw/zinc/87/01/19/353870119.db2.gz QGOGLKVQQCXIKK-ONGXEEELSA-N 1 2 237.303 0.125 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CCC[C@@H](CO)C1 ZINC000301019737 363296904 /nfs/dbraw/zinc/29/69/04/363296904.db2.gz JPDZFNSZHLSKTB-NXEZZACHSA-N 1 2 213.277 0.418 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CCC[C@@H](CO)C1 ZINC000301019737 363296907 /nfs/dbraw/zinc/29/69/07/363296907.db2.gz JPDZFNSZHLSKTB-NXEZZACHSA-N 1 2 213.277 0.418 20 30 BCEDLO C=CCCCNC(=O)[C@@H](C)[NH+]1CCOCC1 ZINC000344453266 354262430 /nfs/dbraw/zinc/26/24/30/354262430.db2.gz ZCYZZBWAPJXTKJ-LLVKDONJSA-N 1 2 226.320 0.790 20 30 BCEDLO C=CCCCNC(=O)[C@H](C)[NH+]1CCN(C)CC1 ZINC000344470803 354267729 /nfs/dbraw/zinc/26/77/29/354267729.db2.gz WUJBCTLQOXHETO-LBPRGKRZSA-N 1 2 239.363 0.705 20 30 BCEDLO N#Cc1ccc([C@@H](C(N)=O)[N@@H+]2CC[C@H](O)C2)cc1 ZINC000304161522 181129950 /nfs/dbraw/zinc/12/99/50/181129950.db2.gz NZHMEBOMCCSZSB-RYUDHWBXSA-N 1 2 245.282 0.151 20 30 BCEDLO N#Cc1ccc([C@@H](C(N)=O)[N@H+]2CC[C@H](O)C2)cc1 ZINC000304161522 181129952 /nfs/dbraw/zinc/12/99/52/181129952.db2.gz NZHMEBOMCCSZSB-RYUDHWBXSA-N 1 2 245.282 0.151 20 30 BCEDLO C=CCNC(=O)C[NH2+]Cc1cc(C)no1 ZINC000393881883 354597708 /nfs/dbraw/zinc/59/77/08/354597708.db2.gz MYVOQKZTUWEBHJ-UHFFFAOYSA-N 1 2 209.249 0.375 20 30 BCEDLO C=C(Cl)C[N@@H+]1CCC[C@H]2C(=O)NC[C@H]21 ZINC000366905887 354698524 /nfs/dbraw/zinc/69/85/24/354698524.db2.gz VFCJJJXPRDIYEO-RKDXNWHRSA-N 1 2 214.696 0.949 20 30 BCEDLO C=C(Cl)C[N@H+]1CCC[C@H]2C(=O)NC[C@H]21 ZINC000366905887 354698525 /nfs/dbraw/zinc/69/85/25/354698525.db2.gz VFCJJJXPRDIYEO-RKDXNWHRSA-N 1 2 214.696 0.949 20 30 BCEDLO CC(C)(C#N)CC(=O)NCC[NH+]1CCOCC1 ZINC000345647709 354736568 /nfs/dbraw/zinc/73/65/68/354736568.db2.gz YKEBNAGYJYVYBH-UHFFFAOYSA-N 1 2 239.319 0.375 20 30 BCEDLO N#CC1(C[N@@H+]2CCO[C@@]3(CCOC3)C2)CC1 ZINC000346155410 354871844 /nfs/dbraw/zinc/87/18/44/354871844.db2.gz ULILOEQJTKECDQ-LBPRGKRZSA-N 1 2 222.288 0.781 20 30 BCEDLO N#CC1(C[N@H+]2CCO[C@@]3(CCOC3)C2)CC1 ZINC000346155410 354871846 /nfs/dbraw/zinc/87/18/46/354871846.db2.gz ULILOEQJTKECDQ-LBPRGKRZSA-N 1 2 222.288 0.781 20 30 BCEDLO C=CCCOCCNC(=O)[C@@H]1CC(F)(F)C[NH2+]1 ZINC000366932232 354874416 /nfs/dbraw/zinc/87/44/16/354874416.db2.gz JWHODGRPHNZGTM-VIFPVBQESA-N 1 2 248.273 0.693 20 30 BCEDLO C=CCNC(=O)N[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000335163228 354917106 /nfs/dbraw/zinc/91/71/06/354917106.db2.gz ILTSFVKMQMDYEN-QMMMGPOBSA-N 1 2 220.276 0.752 20 30 BCEDLO C=CCNC(=O)N[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000335163228 354917107 /nfs/dbraw/zinc/91/71/07/354917107.db2.gz ILTSFVKMQMDYEN-QMMMGPOBSA-N 1 2 220.276 0.752 20 30 BCEDLO N#Cc1ncccc1NCC[NH+]1CCOCC1 ZINC000129841856 181172089 /nfs/dbraw/zinc/17/20/89/181172089.db2.gz WOULVFMZRNUFDX-UHFFFAOYSA-N 1 2 232.287 0.697 20 30 BCEDLO C=CCNC(=O)NC(C)(C)C[NH+]1CCOCC1 ZINC000413031373 191352374 /nfs/dbraw/zinc/35/23/74/191352374.db2.gz HYLYTOLRQSDZKG-UHFFFAOYSA-N 1 2 241.335 0.582 20 30 BCEDLO Cn1cc[nH+]c1CNC(=O)NCCCCC#N ZINC000352013721 134035891 /nfs/dbraw/zinc/03/58/91/134035891.db2.gz KERCNRUMOAQPJA-UHFFFAOYSA-N 1 2 235.291 0.913 20 30 BCEDLO C=CC[N@@H+](CCOC)[C@@H](C)C(=O)OC ZINC000191085035 355303327 /nfs/dbraw/zinc/30/33/27/355303327.db2.gz HXWKISHNXARJNL-VIFPVBQESA-N 1 2 201.266 0.682 20 30 BCEDLO C=CC[N@H+](CCOC)[C@@H](C)C(=O)OC ZINC000191085035 355303332 /nfs/dbraw/zinc/30/33/32/355303332.db2.gz HXWKISHNXARJNL-VIFPVBQESA-N 1 2 201.266 0.682 20 30 BCEDLO C=CCNC(=O)N[C@@H](C)[C@H](C)[NH+]1CCOCC1 ZINC000105066518 355602326 /nfs/dbraw/zinc/60/23/26/355602326.db2.gz BNYMPLOVTDQWMH-QWRGUYRKSA-N 1 2 241.335 0.581 20 30 BCEDLO Cc1nc(N2CC(CC#N)C2)nc(N(C)C)[nH+]1 ZINC000596434261 491081423 /nfs/dbraw/zinc/08/14/23/491081423.db2.gz YBQWCLKYWNJVAF-UHFFFAOYSA-N 1 2 232.291 0.596 20 30 BCEDLO Cc1nc(N(C)C)nc(N2CC(CC#N)C2)[nH+]1 ZINC000596434261 491081424 /nfs/dbraw/zinc/08/14/24/491081424.db2.gz YBQWCLKYWNJVAF-UHFFFAOYSA-N 1 2 232.291 0.596 20 30 BCEDLO CC(C)n1c[nH+]cc1CN1CC(O)(CC#N)C1 ZINC000425336487 191814191 /nfs/dbraw/zinc/81/41/91/191814191.db2.gz LHGBIERWOBMOPY-UHFFFAOYSA-N 1 2 234.303 0.924 20 30 BCEDLO C=CC[C@@H](CO)NC(=O)[C@@H]1C[C@H]1c1c[nH+]cn1C ZINC000613484985 363455734 /nfs/dbraw/zinc/45/57/34/363455734.db2.gz GWQUZEHAORKDOE-HBNTYKKESA-N 1 2 249.314 0.577 20 30 BCEDLO C=C(C)CNC(=O)NC[C@H]1COCC[N@H+]1C ZINC000623908539 355854879 /nfs/dbraw/zinc/85/48/79/355854879.db2.gz FZFDGYLZEBAAMN-JTQLQIEISA-N 1 2 227.308 0.192 20 30 BCEDLO C=C(C)CNC(=O)NC[C@H]1COCC[N@@H+]1C ZINC000623908539 355854882 /nfs/dbraw/zinc/85/48/82/355854882.db2.gz FZFDGYLZEBAAMN-JTQLQIEISA-N 1 2 227.308 0.192 20 30 BCEDLO C[N@@H+]1CCO[C@H](CNC(=O)NCC2CCC2)C1 ZINC000329093581 355895223 /nfs/dbraw/zinc/89/52/23/355895223.db2.gz KGFJIXUZQNQFPU-LLVKDONJSA-N 1 2 241.335 0.621 20 30 BCEDLO C[N@H+]1CCO[C@H](CNC(=O)NCC2CCC2)C1 ZINC000329093581 355895231 /nfs/dbraw/zinc/89/52/31/355895231.db2.gz KGFJIXUZQNQFPU-LLVKDONJSA-N 1 2 241.335 0.621 20 30 BCEDLO C[C@H](NC(=O)[C@H]1C[N@H+](C)CCO1)c1nc[nH]n1 ZINC000329113651 355897485 /nfs/dbraw/zinc/89/74/85/355897485.db2.gz RWZVEWRTBIEAAF-JGVFFNPUSA-N 1 2 239.279 0.153 20 30 BCEDLO C[C@H](NC(=O)[C@H]1C[N@@H+](C)CCO1)c1nc[nH]n1 ZINC000329113651 355897488 /nfs/dbraw/zinc/89/74/88/355897488.db2.gz RWZVEWRTBIEAAF-JGVFFNPUSA-N 1 2 239.279 0.153 20 30 BCEDLO C[C@H](NC(=O)[C@H]1C[N@H+](C)CCO1)c1nnc[nH]1 ZINC000329113651 355897490 /nfs/dbraw/zinc/89/74/90/355897490.db2.gz RWZVEWRTBIEAAF-JGVFFNPUSA-N 1 2 239.279 0.153 20 30 BCEDLO C[C@H](NC(=O)[C@H]1C[N@@H+](C)CCO1)c1nnc[nH]1 ZINC000329113651 355897492 /nfs/dbraw/zinc/89/74/92/355897492.db2.gz RWZVEWRTBIEAAF-JGVFFNPUSA-N 1 2 239.279 0.153 20 30 BCEDLO Cc1cc(N2CC(CO)C2)c(C#N)c[nH+]1 ZINC000399282452 355900777 /nfs/dbraw/zinc/90/07/77/355900777.db2.gz XZVJXJCQYYNHQR-UHFFFAOYSA-N 1 2 203.245 0.690 20 30 BCEDLO C[N@H+](CC(=O)NCC1CC1)[C@@H]1COC[C@H]1O ZINC000329174574 355901472 /nfs/dbraw/zinc/90/14/72/355901472.db2.gz LTCJVAYYBMZKOS-NXEZZACHSA-N 1 2 228.292 0.044 20 30 BCEDLO C[N@@H+](CC(=O)NCC1CC1)[C@@H]1COC[C@H]1O ZINC000329174574 355901473 /nfs/dbraw/zinc/90/14/73/355901473.db2.gz LTCJVAYYBMZKOS-NXEZZACHSA-N 1 2 228.292 0.044 20 30 BCEDLO C[C@@H](CCC#N)[NH+]1CCN(S(C)(=O)=O)CC1 ZINC000351646965 356044511 /nfs/dbraw/zinc/04/45/11/356044511.db2.gz QPXYESXVQUVDIE-JTQLQIEISA-N 1 2 245.348 0.256 20 30 BCEDLO C[N@@H+]1CCO[C@H](C(=O)NC[C@@H]2CCCC2=O)C1 ZINC000329962073 356150503 /nfs/dbraw/zinc/15/05/03/356150503.db2.gz SNAMNKBCIPTFRJ-ONGXEEELSA-N 1 2 240.303 0.643 20 30 BCEDLO C[N@H+]1CCO[C@H](C(=O)NC[C@@H]2CCCC2=O)C1 ZINC000329962073 356150505 /nfs/dbraw/zinc/15/05/05/356150505.db2.gz SNAMNKBCIPTFRJ-ONGXEEELSA-N 1 2 240.303 0.643 20 30 BCEDLO C=CCCNC(=O)[C@H](C)[NH+]1CCN(C)CC1 ZINC000617615268 356184760 /nfs/dbraw/zinc/18/47/60/356184760.db2.gz FHBKDOQAMXNFBQ-NSHDSACASA-N 1 2 225.336 0.315 20 30 BCEDLO C[C@@H](C[NH+]1CCOCC1)Nc1ccncc1C#N ZINC000399343941 356457416 /nfs/dbraw/zinc/45/74/16/356457416.db2.gz ATXVNQLKEBDOBZ-NSHDSACASA-N 1 2 246.314 0.508 20 30 BCEDLO C=CCCOCC(=O)N[C@@H]1CCn2c[nH+]cc2C1 ZINC000623303773 356594571 /nfs/dbraw/zinc/59/45/71/356594571.db2.gz KODRINDQNBXCHK-LLVKDONJSA-N 1 2 249.314 0.907 20 30 BCEDLO C[C@@H](C(=O)NC1(C#N)CCC1)[N@@H+]1CC[C@@H](F)C1 ZINC000336263182 134141419 /nfs/dbraw/zinc/14/14/19/134141419.db2.gz WETFCANEVBMXGI-VHSXEESVSA-N 1 2 239.294 0.981 20 30 BCEDLO C[C@@H](C(=O)NC1(C#N)CCC1)[N@H+]1CC[C@@H](F)C1 ZINC000336263182 134141420 /nfs/dbraw/zinc/14/14/20/134141420.db2.gz WETFCANEVBMXGI-VHSXEESVSA-N 1 2 239.294 0.981 20 30 BCEDLO COCC#CC[N@H+]1[C@H](C)C(=O)N(C)[C@@H](C)[C@@H]1C ZINC000639690390 356599681 /nfs/dbraw/zinc/59/96/81/356599681.db2.gz MHAGKGMTQWXYFL-SDDRHHMPSA-N 1 2 238.331 0.576 20 30 BCEDLO COCC#CC[N@@H+]1[C@H](C)C(=O)N(C)[C@@H](C)[C@@H]1C ZINC000639690390 356599686 /nfs/dbraw/zinc/59/96/86/356599686.db2.gz MHAGKGMTQWXYFL-SDDRHHMPSA-N 1 2 238.331 0.576 20 30 BCEDLO C[C@@H]1C[N@H+](CC(=O)NCC#N)CCC1(F)F ZINC000336394698 134146044 /nfs/dbraw/zinc/14/60/44/134146044.db2.gz BICYRZQCPJUJTM-MRVPVSSYSA-N 1 2 231.246 0.603 20 30 BCEDLO C[C@@H]1C[N@@H+](CC(=O)NCC#N)CCC1(F)F ZINC000336394698 134146045 /nfs/dbraw/zinc/14/60/45/134146045.db2.gz BICYRZQCPJUJTM-MRVPVSSYSA-N 1 2 231.246 0.603 20 30 BCEDLO N#CC1(NC(=O)CCCn2cc[nH+]c2)CC1 ZINC000609990207 356676919 /nfs/dbraw/zinc/67/69/19/356676919.db2.gz VHBRPQHZBCAEGY-UHFFFAOYSA-N 1 2 218.260 0.836 20 30 BCEDLO C=CCOCC(=O)NCC[N@H+]1CCOC[C@@H]1C ZINC000355060808 134171633 /nfs/dbraw/zinc/17/16/33/134171633.db2.gz VBIUSSCOUCVACW-NSHDSACASA-N 1 2 242.319 0.026 20 30 BCEDLO C=CCOCC(=O)NCC[N@@H+]1CCOC[C@@H]1C ZINC000355060808 134171634 /nfs/dbraw/zinc/17/16/34/134171634.db2.gz VBIUSSCOUCVACW-NSHDSACASA-N 1 2 242.319 0.026 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+](C)CCCCO ZINC000384871116 356789126 /nfs/dbraw/zinc/78/91/26/356789126.db2.gz VFQHSSLGCPCQLZ-SECBINFHSA-N 1 2 201.266 0.418 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+](C)CCCCO ZINC000384871116 356789129 /nfs/dbraw/zinc/78/91/29/356789129.db2.gz VFQHSSLGCPCQLZ-SECBINFHSA-N 1 2 201.266 0.418 20 30 BCEDLO C[C@@H]1CO[C@@H](CO)C[N@@H+]1CC1(C#N)CCC1 ZINC000450493425 202184407 /nfs/dbraw/zinc/18/44/07/202184407.db2.gz CIGKDONVJTTZKV-GHMZBOCLSA-N 1 2 224.304 0.762 20 30 BCEDLO C[C@@H]1CO[C@@H](CO)C[N@H+]1CC1(C#N)CCC1 ZINC000450493425 202184410 /nfs/dbraw/zinc/18/44/10/202184410.db2.gz CIGKDONVJTTZKV-GHMZBOCLSA-N 1 2 224.304 0.762 20 30 BCEDLO C=CC[N@@H+]1CCO[C@@H](Cn2ccnn2)C1 ZINC000639862683 356871267 /nfs/dbraw/zinc/87/12/67/356871267.db2.gz YHPHKYUPQMYFAP-SNVBAGLBSA-N 1 2 208.265 0.165 20 30 BCEDLO C=CC[N@H+]1CCO[C@@H](Cn2ccnn2)C1 ZINC000639862683 356871268 /nfs/dbraw/zinc/87/12/68/356871268.db2.gz YHPHKYUPQMYFAP-SNVBAGLBSA-N 1 2 208.265 0.165 20 30 BCEDLO CCC#C[C@@H](C)[N@@H+]1CCO[C@H](Cn2ccnn2)C1 ZINC000639858381 356863577 /nfs/dbraw/zinc/86/35/77/356863577.db2.gz SOUWBGBOSHDDRE-OLZOCXBDSA-N 1 2 248.330 0.781 20 30 BCEDLO CCC#C[C@@H](C)[N@H+]1CCO[C@H](Cn2ccnn2)C1 ZINC000639858381 356863583 /nfs/dbraw/zinc/86/35/83/356863583.db2.gz SOUWBGBOSHDDRE-OLZOCXBDSA-N 1 2 248.330 0.781 20 30 BCEDLO CC#CCCNC(=O)N[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000359143404 134194027 /nfs/dbraw/zinc/19/40/27/134194027.db2.gz MDBICHXYPYJASH-SNVBAGLBSA-N 1 2 246.314 0.980 20 30 BCEDLO CC#CCCNC(=O)N[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000359143404 134194028 /nfs/dbraw/zinc/19/40/28/134194028.db2.gz MDBICHXYPYJASH-SNVBAGLBSA-N 1 2 246.314 0.980 20 30 BCEDLO CC[C@H](CC#N)[NH2+]CC(=O)NCC1CC1 ZINC000393066978 357267453 /nfs/dbraw/zinc/26/74/53/357267453.db2.gz WUFHWUSWTJDNDE-SNVBAGLBSA-N 1 2 209.293 0.794 20 30 BCEDLO CCn1cc[nH+]c1CNC(=O)[C@@H](C)C#N ZINC000395353107 357427303 /nfs/dbraw/zinc/42/73/03/357427303.db2.gz GGMCVFPPQNAHNH-QMMMGPOBSA-N 1 2 206.249 0.679 20 30 BCEDLO C[C@@H](C#N)[N@@H+]1CC[C@]2(C1)CCCN(C)C2=O ZINC000370402430 134225769 /nfs/dbraw/zinc/22/57/69/134225769.db2.gz ANRUYGHHZZMRRS-JQWIXIFHSA-N 1 2 221.304 0.843 20 30 BCEDLO C[C@@H](C#N)[N@H+]1CC[C@]2(C1)CCCN(C)C2=O ZINC000370402430 134225770 /nfs/dbraw/zinc/22/57/70/134225770.db2.gz ANRUYGHHZZMRRS-JQWIXIFHSA-N 1 2 221.304 0.843 20 30 BCEDLO CC#CC[N@H+](C1CC1)[C@H]1CCS(=O)(=O)C1 ZINC000119517274 134226950 /nfs/dbraw/zinc/22/69/50/134226950.db2.gz MCEGCHXWJUMVMF-NSHDSACASA-N 1 2 227.329 0.661 20 30 BCEDLO CC#CC[N@@H+](C1CC1)[C@H]1CCS(=O)(=O)C1 ZINC000119517274 134226951 /nfs/dbraw/zinc/22/69/51/134226951.db2.gz MCEGCHXWJUMVMF-NSHDSACASA-N 1 2 227.329 0.661 20 30 BCEDLO CSC[C@H](C)C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000583325278 357905883 /nfs/dbraw/zinc/90/58/83/357905883.db2.gz GSYIAFVTCVYETC-ONGXEEELSA-N 1 2 243.376 0.946 20 30 BCEDLO C[C@H](C#N)NC(=O)c1ccc2[nH+]ccn2c1 ZINC000171922080 134262888 /nfs/dbraw/zinc/26/28/88/134262888.db2.gz LILQQQWQXJLLJR-MRVPVSSYSA-N 1 2 214.228 0.976 20 30 BCEDLO COC[C@H]1C[N@H+](Cc2ccnc(C#N)c2)CCO1 ZINC000610994410 358422254 /nfs/dbraw/zinc/42/22/54/358422254.db2.gz ZIEJTKBYLHUQIF-CYBMUJFWSA-N 1 2 247.298 0.800 20 30 BCEDLO COC[C@H]1C[N@@H+](Cc2ccnc(C#N)c2)CCO1 ZINC000610994410 358422257 /nfs/dbraw/zinc/42/22/57/358422257.db2.gz ZIEJTKBYLHUQIF-CYBMUJFWSA-N 1 2 247.298 0.800 20 30 BCEDLO COCCCNC(=O)[C@@H](C)[N@@H+](C)C[C@@H](C)C#N ZINC000219366592 134281320 /nfs/dbraw/zinc/28/13/20/134281320.db2.gz AABLNGAOLBGCIS-WDEREUQCSA-N 1 2 241.335 0.619 20 30 BCEDLO COCC[N@H+](CCCC#N)CC(=O)N(C)C ZINC000051922001 358767351 /nfs/dbraw/zinc/76/73/51/358767351.db2.gz HULZZHMECWFXFU-UHFFFAOYSA-N 1 2 227.308 0.327 20 30 BCEDLO COCC[N@@H+](CCCC#N)CC(=O)N(C)C ZINC000051922001 358767353 /nfs/dbraw/zinc/76/73/53/358767353.db2.gz HULZZHMECWFXFU-UHFFFAOYSA-N 1 2 227.308 0.327 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)c1cccnc1 ZINC000578240144 366467904 /nfs/dbraw/zinc/46/79/04/366467904.db2.gz JBSBOGYXCCGXIB-GFCCVEGCSA-N 1 2 232.287 0.655 20 30 BCEDLO C#CC[N@H+]1CC[C@H](S(=O)(=O)NC(C)C)C1 ZINC000134354040 358787448 /nfs/dbraw/zinc/78/74/48/358787448.db2.gz CLFBISQHPALJRX-JTQLQIEISA-N 1 2 230.333 0.022 20 30 BCEDLO C#CC[N@@H+]1CC[C@H](S(=O)(=O)NC(C)C)C1 ZINC000134354040 358787453 /nfs/dbraw/zinc/78/74/53/358787453.db2.gz CLFBISQHPALJRX-JTQLQIEISA-N 1 2 230.333 0.022 20 30 BCEDLO C[C@@H]1CC(=O)NCC[N@@H+]1Cc1ccnc(C#N)c1 ZINC000611178171 358925724 /nfs/dbraw/zinc/92/57/24/358925724.db2.gz VKGRJEWETIVKNI-SNVBAGLBSA-N 1 2 244.298 0.664 20 30 BCEDLO C[C@@H]1CC(=O)NCC[N@H+]1Cc1ccnc(C#N)c1 ZINC000611178171 358925728 /nfs/dbraw/zinc/92/57/28/358925728.db2.gz VKGRJEWETIVKNI-SNVBAGLBSA-N 1 2 244.298 0.664 20 30 BCEDLO C[C@H]1CC[N@H+](CC(=O)NCC#N)C[C@@H]1F ZINC000611501585 359383766 /nfs/dbraw/zinc/38/37/66/359383766.db2.gz FKRDHSFVZVOKKT-IUCAKERBSA-N 1 2 213.256 0.306 20 30 BCEDLO C[C@H]1CC[N@@H+](CC(=O)NCC#N)C[C@@H]1F ZINC000611501585 359383771 /nfs/dbraw/zinc/38/37/71/359383771.db2.gz FKRDHSFVZVOKKT-IUCAKERBSA-N 1 2 213.256 0.306 20 30 BCEDLO C[C@@]1(C#N)CCC[N@H+](CC(=O)NC2CC2)C1 ZINC000612157817 359707839 /nfs/dbraw/zinc/70/78/39/359707839.db2.gz DRUNMTNROFOCQR-LBPRGKRZSA-N 1 2 221.304 0.891 20 30 BCEDLO C[C@@]1(C#N)CCC[N@@H+](CC(=O)NC2CC2)C1 ZINC000612157817 359707840 /nfs/dbraw/zinc/70/78/40/359707840.db2.gz DRUNMTNROFOCQR-LBPRGKRZSA-N 1 2 221.304 0.891 20 30 BCEDLO C[C@H]1C[N@H+](CC2(C#N)CCC2)C[C@H](CO)O1 ZINC000450826289 202278295 /nfs/dbraw/zinc/27/82/95/202278295.db2.gz GDHHFGLDJMDLPN-WDEREUQCSA-N 1 2 224.304 0.762 20 30 BCEDLO C[C@H]1C[N@@H+](CC2(C#N)CCC2)C[C@H](CO)O1 ZINC000450826289 202278296 /nfs/dbraw/zinc/27/82/96/202278296.db2.gz GDHHFGLDJMDLPN-WDEREUQCSA-N 1 2 224.304 0.762 20 30 BCEDLO C=CC[N@@H+](CCOC)C[C@@H](C)S(C)(=O)=O ZINC000450840029 202282576 /nfs/dbraw/zinc/28/25/76/202282576.db2.gz VPWYDVMMLQYQDS-SNVBAGLBSA-N 1 2 235.349 0.554 20 30 BCEDLO C=CC[N@H+](CCOC)C[C@@H](C)S(C)(=O)=O ZINC000450840029 202282578 /nfs/dbraw/zinc/28/25/78/202282578.db2.gz VPWYDVMMLQYQDS-SNVBAGLBSA-N 1 2 235.349 0.554 20 30 BCEDLO N#Cc1nc(NC(=O)[C@@H]2CCC[NH2+]C2)[nH]c1C#N ZINC000515841959 259498986 /nfs/dbraw/zinc/49/89/86/259498986.db2.gz IMRVGNRSUBSZLB-SSDOTTSWSA-N 1 2 244.258 0.091 20 30 BCEDLO C=C[C@H](O)C(=O)N1CC[C@@H](C)[C@@H](n2cc[nH+]c2)C1 ZINC000612350092 359804198 /nfs/dbraw/zinc/80/41/98/359804198.db2.gz KZIVMIUIUXTCTQ-WOPDTQHZSA-N 1 2 249.314 0.840 20 30 BCEDLO Cc1ccc(C[NH2+]CCC#N)c(=O)n1C ZINC000578436415 366566719 /nfs/dbraw/zinc/56/67/19/366566719.db2.gz QXFQDLQVTKHIQH-UHFFFAOYSA-N 1 2 205.261 0.697 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@@H+]1CC[C@H](F)C1 ZINC000451179745 202369186 /nfs/dbraw/zinc/36/91/86/202369186.db2.gz BDIYGHOOXSMSKP-IUCAKERBSA-N 1 2 200.257 0.721 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@H+]1CC[C@H](F)C1 ZINC000451179745 202369189 /nfs/dbraw/zinc/36/91/89/202369189.db2.gz BDIYGHOOXSMSKP-IUCAKERBSA-N 1 2 200.257 0.721 20 30 BCEDLO C=CCN1CC[C@H]([N@H+](C2CC2)C2COC2)C1=O ZINC000451125532 202360226 /nfs/dbraw/zinc/36/02/26/202360226.db2.gz NBQBKVRRIBLFFF-LBPRGKRZSA-N 1 2 236.315 0.637 20 30 BCEDLO C=CCN1CC[C@H]([N@@H+](C2CC2)C2COC2)C1=O ZINC000451125532 202360228 /nfs/dbraw/zinc/36/02/28/202360228.db2.gz NBQBKVRRIBLFFF-LBPRGKRZSA-N 1 2 236.315 0.637 20 30 BCEDLO C=CCNC(=O)NC(=O)[C@H](C)[N@@H+]1CC[C@@H](F)C1 ZINC000451185351 202371522 /nfs/dbraw/zinc/37/15/22/202371522.db2.gz LOCCXEYSJTWEAZ-DTWKUNHWSA-N 1 2 243.282 0.431 20 30 BCEDLO C=CCNC(=O)NC(=O)[C@H](C)[N@H+]1CC[C@@H](F)C1 ZINC000451185351 202371524 /nfs/dbraw/zinc/37/15/24/202371524.db2.gz LOCCXEYSJTWEAZ-DTWKUNHWSA-N 1 2 243.282 0.431 20 30 BCEDLO N#Cc1ncn(Cc2[nH+]ccn2C(F)F)n1 ZINC000014144416 200730613 /nfs/dbraw/zinc/73/06/13/200730613.db2.gz GHZWHINKXPBOEC-UHFFFAOYSA-N 1 2 224.174 0.790 20 30 BCEDLO C=CCCn1cc(C[N@H+]2C[C@@H]3C[C@]3(O)C2)nn1 ZINC000640484392 361275118 /nfs/dbraw/zinc/27/51/18/361275118.db2.gz DGJQWAMUVKXOAZ-JQWIXIFHSA-N 1 2 234.303 0.421 20 30 BCEDLO C=CCCn1cc(C[N@@H+]2C[C@@H]3C[C@]3(O)C2)nn1 ZINC000640484392 361275120 /nfs/dbraw/zinc/27/51/20/361275120.db2.gz DGJQWAMUVKXOAZ-JQWIXIFHSA-N 1 2 234.303 0.421 20 30 BCEDLO C[C@@H](C#N)NC(=O)[C@H]1CCc2[nH+]ccn2C1 ZINC000614309372 363778003 /nfs/dbraw/zinc/77/80/03/363778003.db2.gz KFMPQVOECYLLBW-IUCAKERBSA-N 1 2 218.260 0.474 20 30 BCEDLO CC#CCC[N@@H+]1CCO[C@@H](C(=O)OC)C1 ZINC000155400398 201332443 /nfs/dbraw/zinc/33/24/43/201332443.db2.gz GQYBLFTUDPITCR-SNVBAGLBSA-N 1 2 211.261 0.274 20 30 BCEDLO CC#CCC[N@H+]1CCO[C@@H](C(=O)OC)C1 ZINC000155400398 201332446 /nfs/dbraw/zinc/33/24/46/201332446.db2.gz GQYBLFTUDPITCR-SNVBAGLBSA-N 1 2 211.261 0.274 20 30 BCEDLO C[C@H]1C[N@H+](CCN2CC[C@](F)(C#N)C2)CCO1 ZINC000619721920 363938460 /nfs/dbraw/zinc/93/84/60/363938460.db2.gz BCHZYUZGUPWEME-RYUDHWBXSA-N 1 2 241.310 0.645 20 30 BCEDLO C[C@H]1C[N@@H+](CCN2CC[C@](F)(C#N)C2)CCO1 ZINC000619721920 363938467 /nfs/dbraw/zinc/93/84/67/363938467.db2.gz BCHZYUZGUPWEME-RYUDHWBXSA-N 1 2 241.310 0.645 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1CCC[C@H](CC(N)=O)C1 ZINC000619718783 363918772 /nfs/dbraw/zinc/91/87/72/363918772.db2.gz WVNUDQXWXVRXNO-ZJUUUORDSA-N 1 2 240.303 0.301 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1CCC[C@H](CC(N)=O)C1 ZINC000619718783 363918774 /nfs/dbraw/zinc/91/87/74/363918774.db2.gz WVNUDQXWXVRXNO-ZJUUUORDSA-N 1 2 240.303 0.301 20 30 BCEDLO C=C[C@@](C)(O)C(=O)N[C@@H]1CCc2c[nH+]cn2C1 ZINC000614700707 363929801 /nfs/dbraw/zinc/92/98/01/363929801.db2.gz JYTWGDMXYHWQGB-BXKDBHETSA-N 1 2 235.287 0.251 20 30 BCEDLO CC#CC[NH2+]Cc1cn(Cc2nccs2)nn1 ZINC000630609129 364335372 /nfs/dbraw/zinc/33/53/72/364335372.db2.gz KNWOYBOICUPBRC-UHFFFAOYSA-N 1 2 247.327 0.896 20 30 BCEDLO CC[C@H](C#N)C(=O)NCCc1[nH]cc[nH+]1 ZINC000139676876 364470337 /nfs/dbraw/zinc/47/03/37/364470337.db2.gz SUIPYVKABRNGIC-MRVPVSSYSA-N 1 2 206.249 0.618 20 30 BCEDLO C[N@H+](CC(=O)NC1(C#N)CCC1)Cc1cn[nH]c1 ZINC000615226309 364645778 /nfs/dbraw/zinc/64/57/78/364645778.db2.gz PBBQJVSKWHJRSK-UHFFFAOYSA-N 1 2 247.302 0.404 20 30 BCEDLO C[N@@H+](CC(=O)NC1(C#N)CCC1)Cc1cn[nH]c1 ZINC000615226309 364645779 /nfs/dbraw/zinc/64/57/79/364645779.db2.gz PBBQJVSKWHJRSK-UHFFFAOYSA-N 1 2 247.302 0.404 20 30 BCEDLO CCOC(=O)C[C@@H](O)C[N@H+](C)[C@H](C)CC#N ZINC000250657921 364657804 /nfs/dbraw/zinc/65/78/04/364657804.db2.gz CQCVBRLEBVFOBR-NXEZZACHSA-N 1 2 228.292 0.534 20 30 BCEDLO CCOC(=O)C[C@@H](O)C[N@@H+](C)[C@H](C)CC#N ZINC000250657921 364657810 /nfs/dbraw/zinc/65/78/10/364657810.db2.gz CQCVBRLEBVFOBR-NXEZZACHSA-N 1 2 228.292 0.534 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)[C@H]1CCCO1 ZINC000575186067 365234963 /nfs/dbraw/zinc/23/49/63/365234963.db2.gz SZNKAZJSIONIOF-KOLCDFICSA-N 1 2 225.292 0.125 20 30 BCEDLO CC[C@](C)(C#N)NC(=O)Cn1cc[nH+]c1 ZINC000379855214 365317258 /nfs/dbraw/zinc/31/72/58/365317258.db2.gz BRLYRFUCIMZBTE-SNVBAGLBSA-N 1 2 206.249 0.692 20 30 BCEDLO CN(CCC#N)C[C@H](O)C[NH2+]CC(C)(F)F ZINC000575742334 365348096 /nfs/dbraw/zinc/34/80/96/365348096.db2.gz FZNNMMCRYHZOIB-SECBINFHSA-N 1 2 235.278 0.438 20 30 BCEDLO C[N@H+](CCC#N)C[C@H](O)CNCC(C)(F)F ZINC000575742334 365348100 /nfs/dbraw/zinc/34/81/00/365348100.db2.gz FZNNMMCRYHZOIB-SECBINFHSA-N 1 2 235.278 0.438 20 30 BCEDLO C[N@@H+](CCC#N)C[C@H](O)CNCC(C)(F)F ZINC000575742334 365348104 /nfs/dbraw/zinc/34/81/04/365348104.db2.gz FZNNMMCRYHZOIB-SECBINFHSA-N 1 2 235.278 0.438 20 30 BCEDLO CC[C@H](C)OCC(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000575753252 365353889 /nfs/dbraw/zinc/35/38/89/365353889.db2.gz TWMZZTPTXKRVTO-JQWIXIFHSA-N 1 2 241.335 0.762 20 30 BCEDLO CC(C)NC(=O)NCC[N@H+](C)C[C@H](C)C#N ZINC000576034227 365452963 /nfs/dbraw/zinc/45/29/63/365452963.db2.gz PHRZGSNQBRMRGR-SNVBAGLBSA-N 1 2 226.324 0.785 20 30 BCEDLO CC(C)NC(=O)NCC[N@@H+](C)C[C@H](C)C#N ZINC000576034227 365452968 /nfs/dbraw/zinc/45/29/68/365452968.db2.gz PHRZGSNQBRMRGR-SNVBAGLBSA-N 1 2 226.324 0.785 20 30 BCEDLO Cc1cc(C(=O)N[C@@](C)(C#N)C[NH+](C)C)ccn1 ZINC000581551154 367583644 /nfs/dbraw/zinc/58/36/44/367583644.db2.gz CTLCMVGRYAGIOT-ZDUSSCGKSA-N 1 2 246.314 0.964 20 30 BCEDLO C[C@@H](CCC#N)[NH+]1CCN(C(=O)CC#N)CC1 ZINC000581675199 367702607 /nfs/dbraw/zinc/70/26/07/367702607.db2.gz LBSBEVKFCJRUTK-NSHDSACASA-N 1 2 234.303 0.737 20 30 BCEDLO CC(C)C[C@@H](C#N)NC(=O)[C@@H]1C[N@H+](C)CCO1 ZINC000081325375 370869281 /nfs/dbraw/zinc/86/92/81/370869281.db2.gz AREXPUDNBNCIQJ-QWRGUYRKSA-N 1 2 239.319 0.371 20 30 BCEDLO CC(C)C[C@@H](C#N)NC(=O)[C@@H]1C[N@@H+](C)CCO1 ZINC000081325375 370869289 /nfs/dbraw/zinc/86/92/89/370869289.db2.gz AREXPUDNBNCIQJ-QWRGUYRKSA-N 1 2 239.319 0.371 20 30 BCEDLO C[C@H](C[NH+]1CCOCC1)N1CC[C@@](F)(C#N)C1 ZINC000615644686 368186392 /nfs/dbraw/zinc/18/63/92/368186392.db2.gz JRHUIIVFTRKKRM-VXGBXAGGSA-N 1 2 241.310 0.645 20 30 BCEDLO N#C[C@]1(F)CCN(CC[NH+]2CCOCC2)C1 ZINC000615644659 368187088 /nfs/dbraw/zinc/18/70/88/368187088.db2.gz KUBYJVAIBMBFLT-LLVKDONJSA-N 1 2 227.283 0.256 20 30 BCEDLO N#CCCCNC(=O)[C@H]1CCc2[nH+]ccn2C1 ZINC000615788917 368304171 /nfs/dbraw/zinc/30/41/71/368304171.db2.gz JBNIOXVDSSMOFH-JTQLQIEISA-N 1 2 232.287 0.865 20 30 BCEDLO CC[C@@H](C#N)C(=O)NCCc1c[nH+]cn1C ZINC000401752516 369370750 /nfs/dbraw/zinc/37/07/50/369370750.db2.gz OWAOBPQYESNCGR-VIFPVBQESA-N 1 2 220.276 0.629 20 30 BCEDLO Cc1cc(NCC[C@@]2(O)CCOC2)c(C#N)c[nH+]1 ZINC000404197859 369423049 /nfs/dbraw/zinc/42/30/49/369423049.db2.gz JQHDPVXWIQHHBZ-CYBMUJFWSA-N 1 2 247.298 0.637 20 30 BCEDLO COC(=O)[C@@H]1C[N@H+](CCCC#N)C[C@@H](C)O1 ZINC000123250284 369478882 /nfs/dbraw/zinc/47/88/82/369478882.db2.gz OWZCTVIWMXPZRG-ZJUUUORDSA-N 1 2 226.276 0.552 20 30 BCEDLO COC(=O)[C@@H]1C[N@@H+](CCCC#N)C[C@@H](C)O1 ZINC000123250284 369478888 /nfs/dbraw/zinc/47/88/88/369478888.db2.gz OWZCTVIWMXPZRG-ZJUUUORDSA-N 1 2 226.276 0.552 20 30 BCEDLO CC[C@@H](C)[N@H+](CC#CCOC)CC(=O)OC ZINC000619622185 369497408 /nfs/dbraw/zinc/49/74/08/369497408.db2.gz MSXSSNCFBOYPIW-LLVKDONJSA-N 1 2 227.304 0.910 20 30 BCEDLO CC[C@@H](C)[N@@H+](CC#CCOC)CC(=O)OC ZINC000619622185 369497413 /nfs/dbraw/zinc/49/74/13/369497413.db2.gz MSXSSNCFBOYPIW-LLVKDONJSA-N 1 2 227.304 0.910 20 30 BCEDLO C=C[C@@H]([NH2+]C1CCN(CC#N)CC1)C(=O)OC ZINC000619701237 369534379 /nfs/dbraw/zinc/53/43/79/369534379.db2.gz BMUSSVODYLSSBW-LLVKDONJSA-N 1 2 237.303 0.292 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1CCC[C@H](OCCO)C1 ZINC000619718094 369547507 /nfs/dbraw/zinc/54/75/07/369547507.db2.gz WZTKISFALLTOTE-QWRGUYRKSA-N 1 2 243.303 0.187 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1CCC[C@H](OCCO)C1 ZINC000619718094 369547509 /nfs/dbraw/zinc/54/75/09/369547509.db2.gz WZTKISFALLTOTE-QWRGUYRKSA-N 1 2 243.303 0.187 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CCC[C@H](CC(N)=O)C1 ZINC000619718780 369548651 /nfs/dbraw/zinc/54/86/51/369548651.db2.gz WVNUDQXWXVRXNO-NXEZZACHSA-N 1 2 240.303 0.301 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CCC[C@H](CC(N)=O)C1 ZINC000619718780 369548654 /nfs/dbraw/zinc/54/86/54/369548654.db2.gz WVNUDQXWXVRXNO-NXEZZACHSA-N 1 2 240.303 0.301 20 30 BCEDLO CN(C)C(=O)C[NH2+]Cc1cccc(F)c1C#N ZINC000601994852 369734153 /nfs/dbraw/zinc/73/41/53/369734153.db2.gz CQPGEHGSGLUPJA-UHFFFAOYSA-N 1 2 235.262 0.875 20 30 BCEDLO CC(C)[N@H+](CC(N)=O)Cc1cccc(C#N)n1 ZINC000602434860 369788344 /nfs/dbraw/zinc/78/83/44/369788344.db2.gz RDCALOYTIOSMOQ-UHFFFAOYSA-N 1 2 232.287 0.649 20 30 BCEDLO CC(C)[N@@H+](CC(N)=O)Cc1cccc(C#N)n1 ZINC000602434860 369788346 /nfs/dbraw/zinc/78/83/46/369788346.db2.gz RDCALOYTIOSMOQ-UHFFFAOYSA-N 1 2 232.287 0.649 20 30 BCEDLO CC1(C(N)=O)C[NH+](Cc2cccc(C#N)n2)C1 ZINC000602702083 369844568 /nfs/dbraw/zinc/84/45/68/369844568.db2.gz NSEHJYDSEIYVBC-UHFFFAOYSA-N 1 2 230.271 0.260 20 30 BCEDLO N#Cc1cccc(C[N@H+]2C[C@@H]3C[C@H]2C[S@]3=O)n1 ZINC000602713568 369847487 /nfs/dbraw/zinc/84/74/87/369847487.db2.gz VXQUZLNZWSCOMA-NVGCLXPQSA-N 1 2 247.323 0.658 20 30 BCEDLO N#Cc1cccc(C[N@@H+]2C[C@@H]3C[C@H]2C[S@]3=O)n1 ZINC000602713568 369847491 /nfs/dbraw/zinc/84/74/91/369847491.db2.gz VXQUZLNZWSCOMA-NVGCLXPQSA-N 1 2 247.323 0.658 20 30 BCEDLO CN1CC[N@H+](Cc2ccc(C#N)cc2)[C@@H](CO)C1 ZINC000602717372 369847824 /nfs/dbraw/zinc/84/78/24/369847824.db2.gz YSKWDMHYQJLPKI-CQSZACIVSA-N 1 2 245.326 0.667 20 30 BCEDLO CN1CC[N@@H+](Cc2ccc(C#N)cc2)[C@@H](CO)C1 ZINC000602717372 369847826 /nfs/dbraw/zinc/84/78/26/369847826.db2.gz YSKWDMHYQJLPKI-CQSZACIVSA-N 1 2 245.326 0.667 20 30 BCEDLO C[C@]1(CO)C[C@H](O)C[N@@H+]1Cc1ccncc1C#N ZINC000602899716 369861042 /nfs/dbraw/zinc/86/10/42/369861042.db2.gz RFQGSRDSUFPBBA-QWHCGFSZSA-N 1 2 247.298 0.271 20 30 BCEDLO C[C@]1(CO)C[C@H](O)C[N@H+]1Cc1ccncc1C#N ZINC000602899716 369861044 /nfs/dbraw/zinc/86/10/44/369861044.db2.gz RFQGSRDSUFPBBA-QWHCGFSZSA-N 1 2 247.298 0.271 20 30 BCEDLO C=C[C@H](CO)NC(=O)[C@@H](C)Cc1c[nH+]c[nH]1 ZINC000620591144 369943534 /nfs/dbraw/zinc/94/35/34/369943534.db2.gz KDRBPQJPAZTHHS-DTWKUNHWSA-N 1 2 223.276 0.251 20 30 BCEDLO C=C[C@H](CO)NC(=O)[C@@H](C)Cc1c[nH]c[nH+]1 ZINC000620591144 369943536 /nfs/dbraw/zinc/94/35/36/369943536.db2.gz KDRBPQJPAZTHHS-DTWKUNHWSA-N 1 2 223.276 0.251 20 30 BCEDLO C=CCOCC(=O)N[C@H](C)c1[nH+]ccn1C ZINC000620595831 369947953 /nfs/dbraw/zinc/94/79/53/369947953.db2.gz LWZJBTJESXBREY-SECBINFHSA-N 1 2 223.276 0.800 20 30 BCEDLO C=CCOCC(=O)N[C@@H](C)c1[nH+]ccn1C ZINC000620595832 369948191 /nfs/dbraw/zinc/94/81/91/369948191.db2.gz LWZJBTJESXBREY-VIFPVBQESA-N 1 2 223.276 0.800 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+](C)C[C@@H](C)OC ZINC000388733224 370052433 /nfs/dbraw/zinc/05/24/33/370052433.db2.gz RYVJYYBKSXGRTE-BDAKNGLRSA-N 1 2 201.266 0.681 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+](C)C[C@@H](C)OC ZINC000388733224 370052438 /nfs/dbraw/zinc/05/24/38/370052438.db2.gz RYVJYYBKSXGRTE-BDAKNGLRSA-N 1 2 201.266 0.681 20 30 BCEDLO C=C[C@@](C)(O)C(=O)N1CCc2[nH]c[nH+]c2C1 ZINC000627373358 371592323 /nfs/dbraw/zinc/59/23/23/371592323.db2.gz OROSMXUEAFWZSH-LLVKDONJSA-N 1 2 221.260 0.231 20 30 BCEDLO C=C[C@@](C)(O)C(=O)N1CCc2[nH+]c[nH]c2C1 ZINC000627373358 371592332 /nfs/dbraw/zinc/59/23/32/371592332.db2.gz OROSMXUEAFWZSH-LLVKDONJSA-N 1 2 221.260 0.231 20 30 BCEDLO CC#CC[N@@H+]1CC(=O)N[C@@H]2CCCC[C@@H]21 ZINC000132669361 371891423 /nfs/dbraw/zinc/89/14/23/371891423.db2.gz MAGSMAIVOQGZKZ-MNOVXSKESA-N 1 2 206.289 0.753 20 30 BCEDLO CC#CC[N@H+]1CC(=O)N[C@@H]2CCCC[C@@H]21 ZINC000132669361 371891431 /nfs/dbraw/zinc/89/14/31/371891431.db2.gz MAGSMAIVOQGZKZ-MNOVXSKESA-N 1 2 206.289 0.753 20 30 BCEDLO COCC[N@H+](CCC#N)CC[C@@H](C)O ZINC000133781517 372110283 /nfs/dbraw/zinc/11/02/83/372110283.db2.gz ZVMJXUUUKGUYQC-SNVBAGLBSA-N 1 2 200.282 0.619 20 30 BCEDLO COCC[N@@H+](CCC#N)CC[C@@H](C)O ZINC000133781517 372110287 /nfs/dbraw/zinc/11/02/87/372110287.db2.gz ZVMJXUUUKGUYQC-SNVBAGLBSA-N 1 2 200.282 0.619 20 30 BCEDLO COCC[N@H+](CCC#N)C[C@@H](C)OC ZINC000164061960 372091113 /nfs/dbraw/zinc/09/11/13/372091113.db2.gz YEZFEAYMMKVTEC-SNVBAGLBSA-N 1 2 200.282 0.883 20 30 BCEDLO COCC[N@@H+](CCC#N)C[C@@H](C)OC ZINC000164061960 372091117 /nfs/dbraw/zinc/09/11/17/372091117.db2.gz YEZFEAYMMKVTEC-SNVBAGLBSA-N 1 2 200.282 0.883 20 30 BCEDLO N#CCNC(=O)C[N@@H+]1CCO[C@@H]2CCCC[C@H]21 ZINC000066496666 372326821 /nfs/dbraw/zinc/32/68/21/372326821.db2.gz BEXLRGLTLULJAH-GHMZBOCLSA-N 1 2 237.303 0.270 20 30 BCEDLO N#CCNC(=O)C[N@H+]1CCO[C@@H]2CCCC[C@H]21 ZINC000066496666 372326824 /nfs/dbraw/zinc/32/68/24/372326824.db2.gz BEXLRGLTLULJAH-GHMZBOCLSA-N 1 2 237.303 0.270 20 30 BCEDLO CCCNC(=O)C[N@H+](CC)C[C@H](C)C#N ZINC000042323946 169219048 /nfs/dbraw/zinc/21/90/48/169219048.db2.gz NRLSMKXJDGSTJM-SNVBAGLBSA-N 1 2 211.309 0.994 20 30 BCEDLO CCCNC(=O)C[N@@H+](CC)C[C@H](C)C#N ZINC000042323946 169219050 /nfs/dbraw/zinc/21/90/50/169219050.db2.gz NRLSMKXJDGSTJM-SNVBAGLBSA-N 1 2 211.309 0.994 20 30 BCEDLO COC(=O)[C@@H]1C[C@@H](O)C[N@@H+]1CCC(C)(C)C#N ZINC000226574703 134366768 /nfs/dbraw/zinc/36/67/68/134366768.db2.gz MIWAWINPEWJYFH-ZJUUUORDSA-N 1 2 240.303 0.534 20 30 BCEDLO COC(=O)[C@@H]1C[C@@H](O)C[N@H+]1CCC(C)(C)C#N ZINC000226574703 134366769 /nfs/dbraw/zinc/36/67/69/134366769.db2.gz MIWAWINPEWJYFH-ZJUUUORDSA-N 1 2 240.303 0.534 20 30 BCEDLO CC#CCNC(=O)NCc1c[nH+]cn1C ZINC000292418346 383982589 /nfs/dbraw/zinc/98/25/89/383982589.db2.gz NVOGMFBYINWRBL-UHFFFAOYSA-N 1 2 206.249 0.243 20 30 BCEDLO C#CCC[NH+]1CCN(C(=O)CSC)CC1 ZINC000299314289 384172653 /nfs/dbraw/zinc/17/26/53/384172653.db2.gz KYLKUCROYZVRDR-UHFFFAOYSA-N 1 2 226.345 0.517 20 30 BCEDLO C#CCCCO[NH+]=C(N)CN1CCOCC1 ZINC000270890548 533040370 /nfs/dbraw/zinc/04/03/70/533040370.db2.gz HGNRMMZTMDPFGU-UHFFFAOYSA-N 1 2 225.292 0.021 20 30 BCEDLO Cn1cnc(C[NH2+][C@@H]2CCC[C@@H](C#N)C2)n1 ZINC000185871986 134397778 /nfs/dbraw/zinc/39/77/78/134397778.db2.gz OLHYWOFHCIINKT-NXEZZACHSA-N 1 2 219.292 0.987 20 30 BCEDLO C#CCC[NH+]1CCN(C(=O)C(C)(C)C#N)CC1 ZINC000299293997 533052623 /nfs/dbraw/zinc/05/26/23/533052623.db2.gz BWDUZTLQQQUBQA-UHFFFAOYSA-N 1 2 233.315 0.704 20 30 BCEDLO CC(C)(C#N)CNC(=O)Cn1cc[nH+]c1 ZINC000308801959 384302065 /nfs/dbraw/zinc/30/20/65/384302065.db2.gz DYMMNWJSOBXQHY-UHFFFAOYSA-N 1 2 206.249 0.549 20 30 BCEDLO C#CC[NH+](CC#C)CC(=O)N[C@@](C)(C#N)C(C)C ZINC000076186054 384362628 /nfs/dbraw/zinc/36/26/28/384362628.db2.gz KMTOOAOOEQHQJK-AWEZNQCLSA-N 1 2 245.326 0.609 20 30 BCEDLO CCn1cc[nH+]c1CN1CCOC[C@H]1C#N ZINC000174850308 384371992 /nfs/dbraw/zinc/37/19/92/384371992.db2.gz HZMFGZDCEXBEKR-SNVBAGLBSA-N 1 2 220.276 0.627 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)CON=C2CCC2)CC1 ZINC000490780920 384397372 /nfs/dbraw/zinc/39/73/72/384397372.db2.gz SXSUVPKEKCTAPA-UHFFFAOYSA-N 1 2 249.314 0.320 20 30 BCEDLO C=CCOCC[N@@H+](C)Cc1nnc2n1CCC2 ZINC000559107765 384557086 /nfs/dbraw/zinc/55/70/86/384557086.db2.gz UFGBHZIVECAQLJ-UHFFFAOYSA-N 1 2 236.319 0.859 20 30 BCEDLO C=CCOCC[N@H+](C)Cc1nnc2n1CCC2 ZINC000559107765 384557094 /nfs/dbraw/zinc/55/70/94/384557094.db2.gz UFGBHZIVECAQLJ-UHFFFAOYSA-N 1 2 236.319 0.859 20 30 BCEDLO N#C[C@@H]1CN(Cc2cc[nH+]c(N)c2)CCO1 ZINC000086656515 384671958 /nfs/dbraw/zinc/67/19/58/384671958.db2.gz UVAFZYFZUNFCOZ-SNVBAGLBSA-N 1 2 218.260 0.388 20 30 BCEDLO C=C(C)C[N@@H+](CC)Cc1nc(N)nc(N)n1 ZINC000102669946 384642690 /nfs/dbraw/zinc/64/26/90/384642690.db2.gz SUPKBYSKMYUQNB-UHFFFAOYSA-N 1 2 222.296 0.434 20 30 BCEDLO C=C(C)C[N@H+](CC)Cc1nc(N)nc(N)n1 ZINC000102669946 384642695 /nfs/dbraw/zinc/64/26/95/384642695.db2.gz SUPKBYSKMYUQNB-UHFFFAOYSA-N 1 2 222.296 0.434 20 30 BCEDLO C#C[C@H]1COCCN1Cc1cc(OC)cc[nH+]1 ZINC000491773037 384643444 /nfs/dbraw/zinc/64/34/44/384643444.db2.gz BBXVLCAHDXHVAA-LBPRGKRZSA-N 1 2 232.283 0.924 20 30 BCEDLO C#CC[N@@H+](CC#CC)C[C@@H]1CCS(=O)(=O)C1 ZINC000491789570 384723275 /nfs/dbraw/zinc/72/32/75/384723275.db2.gz ZAAUKXBBAXHLHN-LBPRGKRZSA-N 1 2 239.340 0.380 20 30 BCEDLO C#CC[N@H+](CC#CC)C[C@@H]1CCS(=O)(=O)C1 ZINC000491789570 384723279 /nfs/dbraw/zinc/72/32/79/384723279.db2.gz ZAAUKXBBAXHLHN-LBPRGKRZSA-N 1 2 239.340 0.380 20 30 BCEDLO C#CC[N@H+]1CCN(c2nccnc2C#N)C[C@H]1C ZINC000155486699 384724002 /nfs/dbraw/zinc/72/40/02/384724002.db2.gz BPUZWPCFVDDVNU-LLVKDONJSA-N 1 2 241.298 0.492 20 30 BCEDLO C#CC[N@@H+]1CCN(c2nccnc2C#N)C[C@H]1C ZINC000155486699 384724020 /nfs/dbraw/zinc/72/40/20/384724020.db2.gz BPUZWPCFVDDVNU-LLVKDONJSA-N 1 2 241.298 0.492 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)NCCn1cc[nH+]c1 ZINC000491404952 384724585 /nfs/dbraw/zinc/72/45/85/384724585.db2.gz FSEGOQZGDQLWSK-JTQLQIEISA-N 1 2 220.276 0.546 20 30 BCEDLO CC#CC[N@@H+]1CCOC[C@@H]1[C@H]1CCCO1 ZINC000367587535 384773589 /nfs/dbraw/zinc/77/35/89/384773589.db2.gz SKOMDUNEKFISOU-VXGBXAGGSA-N 1 2 209.289 0.890 20 30 BCEDLO CC#CC[N@H+]1CCOC[C@@H]1[C@H]1CCCO1 ZINC000367587535 384773595 /nfs/dbraw/zinc/77/35/95/384773595.db2.gz SKOMDUNEKFISOU-VXGBXAGGSA-N 1 2 209.289 0.890 20 30 BCEDLO C[C@@H](C#N)C(=O)N1CC(n2cc[nH+]c2)C1 ZINC000531062278 384785052 /nfs/dbraw/zinc/78/50/52/384785052.db2.gz NWVXKEKTVUBOQL-QMMMGPOBSA-N 1 2 204.233 0.426 20 30 BCEDLO CCOCCN1CC[NH+](CCCC#N)CC1 ZINC000105829916 384801629 /nfs/dbraw/zinc/80/16/29/384801629.db2.gz MBCXZJUPIXQDDO-UHFFFAOYSA-N 1 2 225.336 0.944 20 30 BCEDLO N#Cc1cc(F)ccc1C[NH+]1C[C@H](O)[C@@H](O)C1 ZINC000236593258 385176279 /nfs/dbraw/zinc/17/62/79/385176279.db2.gz ALVMKJCNWIRXCB-RYUDHWBXSA-N 1 2 236.246 0.235 20 30 BCEDLO N#CC1(C[N@H+]2CC[C@@H](NC(N)=O)C2)CC1 ZINC000408050866 385218157 /nfs/dbraw/zinc/21/81/57/385218157.db2.gz GBESMXZDXKCLOG-MRVPVSSYSA-N 1 2 208.265 0.033 20 30 BCEDLO N#CC1(C[N@@H+]2CC[C@@H](NC(N)=O)C2)CC1 ZINC000408050866 385218168 /nfs/dbraw/zinc/21/81/68/385218168.db2.gz GBESMXZDXKCLOG-MRVPVSSYSA-N 1 2 208.265 0.033 20 30 BCEDLO CN(CC[NH+]1CCOCC1)c1ccc(C#N)cn1 ZINC000264068129 385239326 /nfs/dbraw/zinc/23/93/26/385239326.db2.gz KNOLIKBHHYPNTA-UHFFFAOYSA-N 1 2 246.314 0.722 20 30 BCEDLO C=C(C)C[N@@H+](CCOC)[C@H]1CCS(=O)(=O)C1 ZINC000161614531 385380940 /nfs/dbraw/zinc/38/09/40/385380940.db2.gz DVVPQDROWJODGO-NSHDSACASA-N 1 2 247.360 0.698 20 30 BCEDLO C=C(C)C[N@H+](CCOC)[C@H]1CCS(=O)(=O)C1 ZINC000161614531 385380944 /nfs/dbraw/zinc/38/09/44/385380944.db2.gz DVVPQDROWJODGO-NSHDSACASA-N 1 2 247.360 0.698 20 30 BCEDLO C#CC[C@H](NC(=O)/C=C/c1[nH]cc[nH+]1)C(=O)OC ZINC000493080235 385513444 /nfs/dbraw/zinc/51/34/44/385513444.db2.gz DYWBGLBTNJHUSR-CYNONHLPSA-N 1 2 247.254 0.104 20 30 BCEDLO CC(C)(C)NC(=O)C[N@@H+]1CC[C@@](O)(CC#N)C1 ZINC000592146227 385568366 /nfs/dbraw/zinc/56/83/66/385568366.db2.gz GGXNIPLPMALVOK-LBPRGKRZSA-N 1 2 239.319 0.252 20 30 BCEDLO CC(C)(C)NC(=O)C[N@H+]1CC[C@@](O)(CC#N)C1 ZINC000592146227 385568367 /nfs/dbraw/zinc/56/83/67/385568367.db2.gz GGXNIPLPMALVOK-LBPRGKRZSA-N 1 2 239.319 0.252 20 30 BCEDLO C=C[C@H](CO)Nc1nc(N(C)C)nc(C)[nH+]1 ZINC000309423941 385577282 /nfs/dbraw/zinc/57/72/82/385577282.db2.gz AMHBJXGSUCRFEU-MRVPVSSYSA-N 1 2 223.280 0.205 20 30 BCEDLO C=C[C@H](CO)Nc1nc(C)[nH+]c(N(C)C)n1 ZINC000309423941 385577285 /nfs/dbraw/zinc/57/72/85/385577285.db2.gz AMHBJXGSUCRFEU-MRVPVSSYSA-N 1 2 223.280 0.205 20 30 BCEDLO C#C[C@H](CC)NC(=O)C=Cc1c[nH]c[nH+]1 ZINC000491734362 385729163 /nfs/dbraw/zinc/72/91/63/385729163.db2.gz BMQZKBWHSIRVGH-SSJHQANKSA-N 1 2 203.245 0.951 20 30 BCEDLO Cn1c[nH+]cc1CON=C(N)C(F)(F)F ZINC000271436195 385829163 /nfs/dbraw/zinc/82/91/63/385829163.db2.gz DRXIUWZMETWRAC-UHFFFAOYSA-N 1 2 222.170 0.771 20 30 BCEDLO C[C@@H]1C[N@H+](CCNc2cncc(C#N)n2)CCO1 ZINC000572390210 385850613 /nfs/dbraw/zinc/85/06/13/385850613.db2.gz LFRQSRMSOWFRPD-SNVBAGLBSA-N 1 2 247.302 0.481 20 30 BCEDLO C[C@@H]1C[N@@H+](CCNc2cncc(C#N)n2)CCO1 ZINC000572390210 385850615 /nfs/dbraw/zinc/85/06/15/385850615.db2.gz LFRQSRMSOWFRPD-SNVBAGLBSA-N 1 2 247.302 0.481 20 30 BCEDLO COCC#CC[N@@H+]1C[C@@H](CO)OC(C)(C)C1 ZINC000643253320 385989130 /nfs/dbraw/zinc/98/91/30/385989130.db2.gz KHLXZNDXBHBMLH-NSHDSACASA-N 1 2 227.304 0.108 20 30 BCEDLO COCC#CC[N@H+]1C[C@@H](CO)OC(C)(C)C1 ZINC000643253320 385989136 /nfs/dbraw/zinc/98/91/36/385989136.db2.gz KHLXZNDXBHBMLH-NSHDSACASA-N 1 2 227.304 0.108 20 30 BCEDLO C#CC[NH+]1CCN([C@@H](C)c2nc(C)no2)CC1 ZINC000105864029 533157448 /nfs/dbraw/zinc/15/74/48/533157448.db2.gz BETJWOUTEGAUBK-JTQLQIEISA-N 1 2 234.303 0.690 20 30 BCEDLO Cn1cc(C[N@@H+]2CCn3cnnc3C2)cc1C#N ZINC000408349651 386172197 /nfs/dbraw/zinc/17/21/97/386172197.db2.gz RSGMQUADLSRJQP-UHFFFAOYSA-N 1 2 242.286 0.504 20 30 BCEDLO Cn1cc(C[N@H+]2CCn3cnnc3C2)cc1C#N ZINC000408349651 386172201 /nfs/dbraw/zinc/17/22/01/386172201.db2.gz RSGMQUADLSRJQP-UHFFFAOYSA-N 1 2 242.286 0.504 20 30 BCEDLO C[C@H](C#N)C(=O)N1CCN(Cc2[nH]cc[nH+]2)CC1 ZINC000347107200 386251737 /nfs/dbraw/zinc/25/17/37/386251737.db2.gz MSHGZOZCXZGKRO-SNVBAGLBSA-N 1 2 247.302 0.214 20 30 BCEDLO C=CCOCC[N@H+]1CCN(C(=O)CC)C1 ZINC000425505503 386285698 /nfs/dbraw/zinc/28/56/98/386285698.db2.gz BKEYMSYRXNYXPN-UHFFFAOYSA-N 1 2 212.293 0.701 20 30 BCEDLO C=CCOCC[N@@H+]1CCN(C(=O)CC)C1 ZINC000425505503 386285704 /nfs/dbraw/zinc/28/57/04/386285704.db2.gz BKEYMSYRXNYXPN-UHFFFAOYSA-N 1 2 212.293 0.701 20 30 BCEDLO C=CCCC(=O)NCC1([NH+]2CCOCC2)CC1 ZINC000347286134 386323196 /nfs/dbraw/zinc/32/31/96/386323196.db2.gz IKRKVEZUSZPMAT-UHFFFAOYSA-N 1 2 238.331 0.934 20 30 BCEDLO C=CCNC(=O)[C@H](c1c[nH+]cn1C)N(C)C ZINC000280839375 386376654 /nfs/dbraw/zinc/37/66/54/386376654.db2.gz VEYHAZQMHQIHDM-JTQLQIEISA-N 1 2 222.292 0.325 20 30 BCEDLO C#CC[NH+](CC#C)CC(OCC)OCC ZINC000034452274 386414918 /nfs/dbraw/zinc/41/49/18/386414918.db2.gz PMCFRSFHOMVPQF-UHFFFAOYSA-N 1 2 209.289 0.954 20 30 BCEDLO Cc1cc(NCC[C@H](C)O)c(C#N)c[nH+]1 ZINC000399214027 386492795 /nfs/dbraw/zinc/49/27/95/386492795.db2.gz YZJNPDCNCURETE-VIFPVBQESA-N 1 2 205.261 0.866 20 30 BCEDLO Cc1cc(NC[C@@]2(O)CCO[C@H]2C)c(C#N)c[nH+]1 ZINC000399000977 386504931 /nfs/dbraw/zinc/50/49/31/386504931.db2.gz SPEPUAUCDBGNLW-GWCFXTLKSA-N 1 2 247.298 0.635 20 30 BCEDLO CC#CC[C@@H](CO)Nc1cc[nH+]c(C)n1 ZINC000645405073 386464708 /nfs/dbraw/zinc/46/47/08/386464708.db2.gz YIJGVZIOASVDTR-JTQLQIEISA-N 1 2 205.261 0.971 20 30 BCEDLO C=CCNC(=O)N[C@@H](C)Cn1cc[nH+]c1 ZINC000047605854 386553253 /nfs/dbraw/zinc/55/32/53/386553253.db2.gz NMBFLVFGPJZLDM-VIFPVBQESA-N 1 2 208.265 0.757 20 30 BCEDLO O=C(C[N@@H+]1C[C@@H]2COC[C@H](C1)O2)NC1CC1 ZINC000328671532 386606681 /nfs/dbraw/zinc/60/66/81/386606681.db2.gz HGJSLHCRCWTPRX-AOOOYVTPSA-N 1 2 226.276 0.205 20 30 BCEDLO O=C(C[N@H+]1C[C@@H]2COC[C@H](C1)O2)NC1CC1 ZINC000328671532 386606686 /nfs/dbraw/zinc/60/66/86/386606686.db2.gz HGJSLHCRCWTPRX-AOOOYVTPSA-N 1 2 226.276 0.205 20 30 BCEDLO C[C@@H](C#N)C[N@H+](C)C[C@@H](O)CN1CCCC1=O ZINC000330364596 386676972 /nfs/dbraw/zinc/67/69/72/386676972.db2.gz SIPCWVIQYJOBJI-WDEREUQCSA-N 1 2 239.319 0.061 20 30 BCEDLO C[C@@H](C#N)C[N@@H+](C)C[C@@H](O)CN1CCCC1=O ZINC000330364596 386676981 /nfs/dbraw/zinc/67/69/81/386676981.db2.gz SIPCWVIQYJOBJI-WDEREUQCSA-N 1 2 239.319 0.061 20 30 BCEDLO C=CCOCC[N@@H+]1CCc2cn[nH]c2C1 ZINC000645100527 386717446 /nfs/dbraw/zinc/71/74/46/386717446.db2.gz RTIRLYUQMMGFHY-UHFFFAOYSA-N 1 2 207.277 0.970 20 30 BCEDLO C=CCOCC[N@H+]1CCc2cn[nH]c2C1 ZINC000645100527 386717453 /nfs/dbraw/zinc/71/74/53/386717453.db2.gz RTIRLYUQMMGFHY-UHFFFAOYSA-N 1 2 207.277 0.970 20 30 BCEDLO C=CCOCC[N@@H+]1CCc2c[nH]nc2C1 ZINC000645100527 386717455 /nfs/dbraw/zinc/71/74/55/386717455.db2.gz RTIRLYUQMMGFHY-UHFFFAOYSA-N 1 2 207.277 0.970 20 30 BCEDLO C=CCOCC[N@H+]1CCc2c[nH]nc2C1 ZINC000645100527 386717461 /nfs/dbraw/zinc/71/74/61/386717461.db2.gz RTIRLYUQMMGFHY-UHFFFAOYSA-N 1 2 207.277 0.970 20 30 BCEDLO CC[C@@H](C#N)NC(=O)[C@H]1CCn2c[nH+]cc2C1 ZINC000330538784 386779621 /nfs/dbraw/zinc/77/96/21/386779621.db2.gz GGNCRUDOVAWSBG-UWVGGRQHSA-N 1 2 232.287 0.864 20 30 BCEDLO CC[C@@H](C#N)NC(=O)[C@@H](c1c[nH+]cn1C)N(C)C ZINC000330625493 386822820 /nfs/dbraw/zinc/82/28/20/386822820.db2.gz TWTINVOXLXNACS-GXSJLCMTSA-N 1 2 249.318 0.441 20 30 BCEDLO C[C@H](CO)N(C)C(=O)NCCn1cc[nH+]c1 ZINC000330602047 386808549 /nfs/dbraw/zinc/80/85/49/386808549.db2.gz ZWRSFCKIUVSXOM-SECBINFHSA-N 1 2 226.280 0.110 20 30 BCEDLO C[C@H](CO)N(C)C([O-])=[NH+]CCn1cc[nH+]c1 ZINC000330602047 386808552 /nfs/dbraw/zinc/80/85/52/386808552.db2.gz ZWRSFCKIUVSXOM-SECBINFHSA-N 1 2 226.280 0.110 20 30 BCEDLO C[C@H](C(=O)NCCCC#N)[NH+]1CCN(C)CC1 ZINC000330809389 386894920 /nfs/dbraw/zinc/89/49/20/386894920.db2.gz IXRKBFNIZKQTTO-LLVKDONJSA-N 1 2 238.335 0.042 20 30 BCEDLO CC#CCNC(=O)N[C@@H]1CCn2cc[nH+]c2C1 ZINC000335768035 386911636 /nfs/dbraw/zinc/91/16/36/386911636.db2.gz YKJHCVCTVINEDN-SNVBAGLBSA-N 1 2 232.287 0.520 20 30 BCEDLO COC[C@H](CNc1cc(C)[nH+]cc1C#N)OC ZINC000399610244 387044733 /nfs/dbraw/zinc/04/47/33/387044733.db2.gz WEMJOHWJIBIZCM-NSHDSACASA-N 1 2 235.287 0.757 20 30 BCEDLO CCN1C[C@H](Nc2cc(C)[nH+]cc2C#N)CC1=O ZINC000399580270 387027094 /nfs/dbraw/zinc/02/70/94/387027094.db2.gz NGQILJZKJVLZRZ-LLVKDONJSA-N 1 2 244.298 0.716 20 30 BCEDLO C#CC[NH+](CC#C)C[C@H](C)CS(C)(=O)=O ZINC000119529305 387136035 /nfs/dbraw/zinc/13/60/35/387136035.db2.gz VTYFUDHYKSOMEB-NSHDSACASA-N 1 2 227.329 0.236 20 30 BCEDLO C=CCCn1cc(C(=O)NCc2c[nH+]c[nH]2)nn1 ZINC000424684557 387247324 /nfs/dbraw/zinc/24/73/24/387247324.db2.gz ODRJDCBLISZCNT-UHFFFAOYSA-N 1 2 246.274 0.507 20 30 BCEDLO C=CCCn1cc(C(=O)NCc2c[nH]c[nH+]2)nn1 ZINC000424684557 387247329 /nfs/dbraw/zinc/24/73/29/387247329.db2.gz ODRJDCBLISZCNT-UHFFFAOYSA-N 1 2 246.274 0.507 20 30 BCEDLO CC[C@@H](CC#N)[NH2+]CC(=O)Nc1cc(C)nn1C ZINC000572300602 387309073 /nfs/dbraw/zinc/30/90/73/387309073.db2.gz GVRVYZRTOVOJGY-JTQLQIEISA-N 1 2 249.318 0.949 20 30 BCEDLO C=CCN(CCOC)C(=O)Cc1c[nH+]cn1C ZINC000515471326 387384025 /nfs/dbraw/zinc/38/40/25/387384025.db2.gz UKQINGXHVLWBST-UHFFFAOYSA-N 1 2 237.303 0.624 20 30 BCEDLO C=C(C)CNC(=O)NC[C@H]1CN(C)CC[N@@H+]1C ZINC000274984125 387498735 /nfs/dbraw/zinc/49/87/35/387498735.db2.gz BVGZIYUERAUVCM-NSHDSACASA-N 1 2 240.351 0.108 20 30 BCEDLO C=C(C)CNC(=O)NC[C@H]1CN(C)CC[N@H+]1C ZINC000274984125 387498736 /nfs/dbraw/zinc/49/87/36/387498736.db2.gz BVGZIYUERAUVCM-NSHDSACASA-N 1 2 240.351 0.108 20 30 BCEDLO C#C[C@H](C)NC(=O)N[C@@H](C)Cn1cc[nH+]c1 ZINC000274866776 387507073 /nfs/dbraw/zinc/50/70/73/387507073.db2.gz YMWYEEHZFULATO-UWVGGRQHSA-N 1 2 220.276 0.593 20 30 BCEDLO C=C1CC[NH+]([C@@H](C)c2nnnn2C)CC1 ZINC000276340134 387521517 /nfs/dbraw/zinc/52/15/17/387521517.db2.gz IGMSTVBMUYFSTJ-VIFPVBQESA-N 1 2 207.281 0.923 20 30 BCEDLO CC[N@H+](CC(N)=O)Cc1ccc(C#N)cc1OC ZINC000191714839 387806719 /nfs/dbraw/zinc/80/67/19/387806719.db2.gz VYNXTSWIKQDHCD-UHFFFAOYSA-N 1 2 247.298 0.874 20 30 BCEDLO CC[N@@H+](CC(N)=O)Cc1ccc(C#N)cc1OC ZINC000191714839 387806724 /nfs/dbraw/zinc/80/67/24/387806724.db2.gz VYNXTSWIKQDHCD-UHFFFAOYSA-N 1 2 247.298 0.874 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)NCc1ccco1 ZINC000171053627 387821160 /nfs/dbraw/zinc/82/11/60/387821160.db2.gz DGMDFTLXEXZJIQ-UHFFFAOYSA-N 1 2 206.245 0.461 20 30 BCEDLO C#CC[N@H+](C)CC(=O)NCc1ccco1 ZINC000171053627 387821167 /nfs/dbraw/zinc/82/11/67/387821167.db2.gz DGMDFTLXEXZJIQ-UHFFFAOYSA-N 1 2 206.245 0.461 20 30 BCEDLO C=CCOCC(=O)NC[C@@H]1CC[NH2+]CC1(F)F ZINC000424180542 387892985 /nfs/dbraw/zinc/89/29/85/387892985.db2.gz VSUSSKMOPLMBAZ-VIFPVBQESA-N 1 2 248.273 0.550 20 30 BCEDLO C[C@@H]1C[N@H+](CC(=O)NCC#N)[C@H](C)[C@@H](C)O1 ZINC000446066760 387990593 /nfs/dbraw/zinc/99/05/93/387990593.db2.gz CMCNSJMMSAQTEQ-OPRDCNLKSA-N 1 2 225.292 0.124 20 30 BCEDLO C[C@@H]1C[N@@H+](CC(=O)NCC#N)[C@H](C)[C@@H](C)O1 ZINC000446066760 387990595 /nfs/dbraw/zinc/99/05/95/387990595.db2.gz CMCNSJMMSAQTEQ-OPRDCNLKSA-N 1 2 225.292 0.124 20 30 BCEDLO C=CCOCC[N@@H+]1CCN(C)C(=O)[C@H]1C ZINC000339099059 135060113 /nfs/dbraw/zinc/06/01/13/135060113.db2.gz JKIPFOOXVPGALP-SNVBAGLBSA-N 1 2 212.293 0.352 20 30 BCEDLO C=CCOCC[N@H+]1CCN(C)C(=O)[C@H]1C ZINC000339099059 135060115 /nfs/dbraw/zinc/06/01/15/135060115.db2.gz JKIPFOOXVPGALP-SNVBAGLBSA-N 1 2 212.293 0.352 20 30 BCEDLO COCC#CC[N@@H+]1CCO[C@@]2(CCSC2)C1 ZINC000645965278 388094524 /nfs/dbraw/zinc/09/45/24/388094524.db2.gz VIQKXLKKOHGBAU-LBPRGKRZSA-N 1 2 241.356 0.844 20 30 BCEDLO COCC#CC[N@H+]1CCO[C@@]2(CCSC2)C1 ZINC000645965278 388094525 /nfs/dbraw/zinc/09/45/25/388094525.db2.gz VIQKXLKKOHGBAU-LBPRGKRZSA-N 1 2 241.356 0.844 20 30 BCEDLO C=C(CC)CNC(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000454425547 388117563 /nfs/dbraw/zinc/11/75/63/388117563.db2.gz DNPJMCNNAGSCTQ-NSHDSACASA-N 1 2 241.335 0.582 20 30 BCEDLO C=C(CC)CNC(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000454425547 388117565 /nfs/dbraw/zinc/11/75/65/388117565.db2.gz DNPJMCNNAGSCTQ-NSHDSACASA-N 1 2 241.335 0.582 20 30 BCEDLO C#CCN(CC#CC)CC[NH+]1CCOCC1 ZINC000490701624 388248892 /nfs/dbraw/zinc/24/88/92/388248892.db2.gz XIDNTCJFSMZXSK-UHFFFAOYSA-N 1 2 220.316 0.277 20 30 BCEDLO C#CCN(CC#CC)C(=O)CCc1c[nH+]c[nH]1 ZINC000490740039 388251983 /nfs/dbraw/zinc/25/19/83/388251983.db2.gz MBWRNKDMQZLDDM-UHFFFAOYSA-N 1 2 229.283 0.827 20 30 BCEDLO C#CCN(CC#CC)C(=O)CCc1c[nH]c[nH+]1 ZINC000490740039 388251984 /nfs/dbraw/zinc/25/19/84/388251984.db2.gz MBWRNKDMQZLDDM-UHFFFAOYSA-N 1 2 229.283 0.827 20 30 BCEDLO C#CC[N@H+](CC)CCCS(C)(=O)=O ZINC000490779221 388254101 /nfs/dbraw/zinc/25/41/01/388254101.db2.gz SZOWTPLNONNXED-UHFFFAOYSA-N 1 2 203.307 0.376 20 30 BCEDLO C#CC[N@@H+](CC)CCCS(C)(=O)=O ZINC000490779221 388254102 /nfs/dbraw/zinc/25/41/02/388254102.db2.gz SZOWTPLNONNXED-UHFFFAOYSA-N 1 2 203.307 0.376 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+]1CCO[C@H](C(C)C)C1 ZINC000490923666 388260024 /nfs/dbraw/zinc/26/00/24/388260024.db2.gz LMWMYZAHRGLJGW-RYUDHWBXSA-N 1 2 238.331 0.481 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+]1CCO[C@H](C(C)C)C1 ZINC000490923666 388260026 /nfs/dbraw/zinc/26/00/26/388260026.db2.gz LMWMYZAHRGLJGW-RYUDHWBXSA-N 1 2 238.331 0.481 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1C[C@H]1CCCCO1 ZINC000491296453 388283557 /nfs/dbraw/zinc/28/35/57/388283557.db2.gz MDAMITGNNXSRRB-NWDGAFQWSA-N 1 2 209.289 0.890 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1C[C@H]1CCCCO1 ZINC000491296453 388283558 /nfs/dbraw/zinc/28/35/58/388283558.db2.gz MDAMITGNNXSRRB-NWDGAFQWSA-N 1 2 209.289 0.890 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CCC(=O)OC(C)C ZINC000491298958 388284023 /nfs/dbraw/zinc/28/40/23/388284023.db2.gz XOQAYUOITGXPLL-NSHDSACASA-N 1 2 225.288 0.662 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CCC(=O)OC(C)C ZINC000491298958 388284025 /nfs/dbraw/zinc/28/40/25/388284025.db2.gz XOQAYUOITGXPLL-NSHDSACASA-N 1 2 225.288 0.662 20 30 BCEDLO C#C[C@H](C)[N@H+](C)CN1C(=O)N[C@](C)(C2CC2)C1=O ZINC000491426551 388293727 /nfs/dbraw/zinc/29/37/27/388293727.db2.gz GUMLWHHMLQMOKW-TVQRCGJNSA-N 1 2 249.314 0.618 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)CN1C(=O)N[C@](C)(C2CC2)C1=O ZINC000491426551 388293728 /nfs/dbraw/zinc/29/37/28/388293728.db2.gz GUMLWHHMLQMOKW-TVQRCGJNSA-N 1 2 249.314 0.618 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)CN1C(=O)N[C@@](C)(C2CC2)C1=O ZINC000491426550 388293787 /nfs/dbraw/zinc/29/37/87/388293787.db2.gz GUMLWHHMLQMOKW-RNCFNFMXSA-N 1 2 249.314 0.618 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)CN1C(=O)N[C@@](C)(C2CC2)C1=O ZINC000491426550 388293789 /nfs/dbraw/zinc/29/37/89/388293789.db2.gz GUMLWHHMLQMOKW-RNCFNFMXSA-N 1 2 249.314 0.618 20 30 BCEDLO C#CCN(CC)C(=O)[C@H](C)[NH+]1CCOCC1 ZINC000491483272 388297613 /nfs/dbraw/zinc/29/76/13/388297613.db2.gz ARLHTGRRISDXBU-NSHDSACASA-N 1 2 224.304 0.189 20 30 BCEDLO C#CCN(C(=O)[C@H](C)[NH+]1CCOCC1)C1CC1 ZINC000491546744 388303217 /nfs/dbraw/zinc/30/32/17/388303217.db2.gz XEKHVKPFUJZSIJ-NSHDSACASA-N 1 2 236.315 0.331 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CCn1nc(C)cc1C ZINC000491554758 388303737 /nfs/dbraw/zinc/30/37/37/388303737.db2.gz LWJFEEBASYNZOI-ZDUSSCGKSA-N 1 2 233.315 0.834 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CCn1nc(C)cc1C ZINC000491554758 388303738 /nfs/dbraw/zinc/30/37/38/388303738.db2.gz LWJFEEBASYNZOI-ZDUSSCGKSA-N 1 2 233.315 0.834 20 30 BCEDLO C#CC[NH2+][C@H](C(=O)OC)[C@H]1CCC[C@@H](OC)C1 ZINC000491569112 388304086 /nfs/dbraw/zinc/30/40/86/388304086.db2.gz USZZNMICEOYGST-TUAOUCFPSA-N 1 2 239.315 0.956 20 30 BCEDLO C#CC(C)(C)[N@H+](C)Cc1nnc2n1CCOC2 ZINC000491622089 388305681 /nfs/dbraw/zinc/30/56/81/388305681.db2.gz HCMMEJRAJPTYRO-UHFFFAOYSA-N 1 2 234.303 0.652 20 30 BCEDLO C#CC(C)(C)[N@@H+](C)Cc1nnc2n1CCOC2 ZINC000491622089 388305682 /nfs/dbraw/zinc/30/56/82/388305682.db2.gz HCMMEJRAJPTYRO-UHFFFAOYSA-N 1 2 234.303 0.652 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+](C)Cc1cnccc1C ZINC000491647596 388307777 /nfs/dbraw/zinc/30/77/77/388307777.db2.gz YLEJOTIDVYLSAP-LBPRGKRZSA-N 1 2 245.326 0.960 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+](C)Cc1cnccc1C ZINC000491647596 388307778 /nfs/dbraw/zinc/30/77/78/388307778.db2.gz YLEJOTIDVYLSAP-LBPRGKRZSA-N 1 2 245.326 0.960 20 30 BCEDLO C#C[C@H]1COCCN1C(=O)[C@H](C)Cc1c[nH+]c[nH]1 ZINC000491691139 388311247 /nfs/dbraw/zinc/31/12/47/388311247.db2.gz NXXRXSAMQSPSMS-PWSUYJOCSA-N 1 2 247.298 0.449 20 30 BCEDLO C#C[C@H]1COCCN1C(=O)[C@H](C)Cc1c[nH]c[nH+]1 ZINC000491691139 388311248 /nfs/dbraw/zinc/31/12/48/388311248.db2.gz NXXRXSAMQSPSMS-PWSUYJOCSA-N 1 2 247.298 0.449 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CCC(=O)N(C)CCC#N ZINC000491694386 388311789 /nfs/dbraw/zinc/31/17/89/388311789.db2.gz FLUDRBPCBCDVJU-GFCCVEGCSA-N 1 2 249.314 0.083 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CCC(=O)N(C)CCC#N ZINC000491694386 388311790 /nfs/dbraw/zinc/31/17/90/388311790.db2.gz FLUDRBPCBCDVJU-GFCCVEGCSA-N 1 2 249.314 0.083 20 30 BCEDLO C#CCNC(=O)CC[N@H+]1CCC[C@@H]1C(F)F ZINC000491702171 388312862 /nfs/dbraw/zinc/31/28/62/388312862.db2.gz MFDQSPFRSTZJPX-SECBINFHSA-N 1 2 230.258 0.855 20 30 BCEDLO C#CCNC(=O)CC[N@@H+]1CCC[C@@H]1C(F)F ZINC000491702171 388312863 /nfs/dbraw/zinc/31/28/63/388312863.db2.gz MFDQSPFRSTZJPX-SECBINFHSA-N 1 2 230.258 0.855 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)OCCCF)CC1 ZINC000491710989 388313904 /nfs/dbraw/zinc/31/39/04/388313904.db2.gz ZHBXOHLSHMAMBA-UHFFFAOYSA-N 1 2 228.267 0.733 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)[C@@H]1CCn2cc[nH+]c2C1 ZINC000491730939 388315479 /nfs/dbraw/zinc/31/54/79/388315479.db2.gz AAXMAHNOCMWWQU-WDEREUQCSA-N 1 2 231.299 0.926 20 30 BCEDLO C#CCN(C(=O)[C@H](C)[NH+]1CCN(C)CC1)C1CC1 ZINC000491732398 388315932 /nfs/dbraw/zinc/31/59/32/388315932.db2.gz AAYWHOOZXSSXPC-LBPRGKRZSA-N 1 2 249.358 0.247 20 30 BCEDLO C#C[C@H](CCC)NC(=O)NCCn1cc[nH+]c1 ZINC000491749834 388317535 /nfs/dbraw/zinc/31/75/35/388317535.db2.gz VIZBWFCKBKDBCX-LLVKDONJSA-N 1 2 234.303 0.984 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CCOCC(C)C ZINC000491761517 388318771 /nfs/dbraw/zinc/31/87/71/388318771.db2.gz VZTAMIVAXYCCRO-GFCCVEGCSA-N 1 2 211.305 0.993 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CCOCC(C)C ZINC000491761517 388318772 /nfs/dbraw/zinc/31/87/72/388318772.db2.gz VZTAMIVAXYCCRO-GFCCVEGCSA-N 1 2 211.305 0.993 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1C[C@@H](O)CCC=C ZINC000491807450 388322146 /nfs/dbraw/zinc/32/21/46/388322146.db2.gz SSQBXSGQFJXDPZ-NEPJUHHUSA-N 1 2 209.289 0.648 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1C[C@@H](O)CCC=C ZINC000491807450 388322147 /nfs/dbraw/zinc/32/21/47/388322147.db2.gz SSQBXSGQFJXDPZ-NEPJUHHUSA-N 1 2 209.289 0.648 20 30 BCEDLO C#CCN(CC#N)C(=O)CCc1c[nH+]cn1C ZINC000490984789 388263561 /nfs/dbraw/zinc/26/35/61/388263561.db2.gz HYSDTLALXVGLBI-UHFFFAOYSA-N 1 2 230.271 0.338 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)Cc1oncc1C(=O)OC ZINC000491072358 388267750 /nfs/dbraw/zinc/26/77/50/388267750.db2.gz RMQPSFXQPMIPIO-QMMMGPOBSA-N 1 2 222.244 0.915 20 30 BCEDLO C#C[C@H](C)[N@H+](C)Cc1oncc1C(=O)OC ZINC000491072358 388267752 /nfs/dbraw/zinc/26/77/52/388267752.db2.gz RMQPSFXQPMIPIO-QMMMGPOBSA-N 1 2 222.244 0.915 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@H+]1C[C@@H](C)N(C)[C@@H](C)C1 ZINC000491071117 388268071 /nfs/dbraw/zinc/26/80/71/388268071.db2.gz IHXFJYORWATPDU-GRYCIOLGSA-N 1 2 237.347 0.149 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@@H+]1C[C@@H](C)N(C)[C@@H](C)C1 ZINC000491071117 388268072 /nfs/dbraw/zinc/26/80/72/388268072.db2.gz IHXFJYORWATPDU-GRYCIOLGSA-N 1 2 237.347 0.149 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)Cc1nccnc1OC ZINC000491253621 388280345 /nfs/dbraw/zinc/28/03/45/388280345.db2.gz OPUHPTPCSZWLHN-SECBINFHSA-N 1 2 205.261 0.939 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)Cc1nccnc1OC ZINC000491253621 388280347 /nfs/dbraw/zinc/28/03/47/388280347.db2.gz OPUHPTPCSZWLHN-SECBINFHSA-N 1 2 205.261 0.939 20 30 BCEDLO CCn1cc[nH+]c1/C=C\C(=O)N(C)CC#N ZINC000492316356 388341164 /nfs/dbraw/zinc/34/11/64/388341164.db2.gz GSXLVXGKJBZHLF-PLNGDYQASA-N 1 2 218.260 0.898 20 30 BCEDLO C#C[C@@H](CC)NC(=O)CCn1cc[nH+]c1 ZINC000233906969 388350962 /nfs/dbraw/zinc/35/09/62/388350962.db2.gz FNMQEWQCVKAEBR-JTQLQIEISA-N 1 2 205.261 0.801 20 30 BCEDLO C[C@H]1C[N@H+](CCNc2cnc(C#N)cn2)CCO1 ZINC000548444598 388359989 /nfs/dbraw/zinc/35/99/89/388359989.db2.gz CRHLKIFGLBQHTR-JTQLQIEISA-N 1 2 247.302 0.481 20 30 BCEDLO C[C@H]1C[N@@H+](CCNc2cnc(C#N)cn2)CCO1 ZINC000548444598 388359992 /nfs/dbraw/zinc/35/99/92/388359992.db2.gz CRHLKIFGLBQHTR-JTQLQIEISA-N 1 2 247.302 0.481 20 30 BCEDLO C[C@H]([NH2+]Cc1nc(=O)[nH][nH]1)c1ccc(C#N)cc1 ZINC000271608776 388394695 /nfs/dbraw/zinc/39/46/95/388394695.db2.gz APQZXLRNPNFAFP-QMMMGPOBSA-N 1 2 243.270 0.820 20 30 BCEDLO CCn1cc[nH+]c1/C=C\C(=O)NCC#N ZINC000492280630 388340160 /nfs/dbraw/zinc/34/01/60/388340160.db2.gz YDYKYEQNJXTDSI-ARJAWSKDSA-N 1 2 204.233 0.556 20 30 BCEDLO CC#CC[NH2+]Cc1cn(Cc2ccncc2)nn1 ZINC000630617414 388469699 /nfs/dbraw/zinc/46/96/99/388469699.db2.gz BUHHKIURQPKHRM-UHFFFAOYSA-N 1 2 241.298 0.834 20 30 BCEDLO CC#CC[NH+]1CCN(C(=O)C2CC2)CC1 ZINC000525109733 388416524 /nfs/dbraw/zinc/41/65/24/388416524.db2.gz LZTLDVDZADOELO-UHFFFAOYSA-N 1 2 206.289 0.564 20 30 BCEDLO Cc1ccn(Cc2c[nH+]cn2C)c(=O)c1C#N ZINC000273419562 388599573 /nfs/dbraw/zinc/59/95/73/388599573.db2.gz GQJBHGGUGNWKRK-UHFFFAOYSA-N 1 2 228.255 0.810 20 30 BCEDLO C[C@@H]1C[C@H](O)C[N@@H+]1Cc1nc(C#N)cs1 ZINC000356407736 388607964 /nfs/dbraw/zinc/60/79/64/388607964.db2.gz PUHMKJKJAPQQDC-APPZFPTMSA-N 1 2 223.301 0.970 20 30 BCEDLO C[C@@H]1C[C@H](O)C[N@H+]1Cc1nc(C#N)cs1 ZINC000356407736 388607967 /nfs/dbraw/zinc/60/79/67/388607967.db2.gz PUHMKJKJAPQQDC-APPZFPTMSA-N 1 2 223.301 0.970 20 30 BCEDLO Cc1[nH]nc(NC(=O)CCc2c[nH+]c[nH]2)c1C#N ZINC000357263908 388613103 /nfs/dbraw/zinc/61/31/03/388613103.db2.gz VBOJEPRQAJDFIB-UHFFFAOYSA-N 1 2 244.258 0.884 20 30 BCEDLO Cc1[nH]nc(NC(=O)CCc2c[nH]c[nH+]2)c1C#N ZINC000357263908 388613105 /nfs/dbraw/zinc/61/31/05/388613105.db2.gz VBOJEPRQAJDFIB-UHFFFAOYSA-N 1 2 244.258 0.884 20 30 BCEDLO CC#CCC[N@@H+]1CCO[C@@H](CNC(=O)NC)C1 ZINC000528629940 388553587 /nfs/dbraw/zinc/55/35/87/388553587.db2.gz PFVQZBFONLKRQJ-NSHDSACASA-N 1 2 239.319 0.030 20 30 BCEDLO CC#CCC[N@H+]1CCO[C@@H](CNC(=O)NC)C1 ZINC000528629940 388553589 /nfs/dbraw/zinc/55/35/89/388553589.db2.gz PFVQZBFONLKRQJ-NSHDSACASA-N 1 2 239.319 0.030 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CC[C@H](OC(F)F)C1 ZINC000549416101 388579855 /nfs/dbraw/zinc/57/98/55/388579855.db2.gz UFNDJFUTFRSUJA-QMMMGPOBSA-N 1 2 234.246 0.602 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CC[C@H](OC(F)F)C1 ZINC000549416101 388579857 /nfs/dbraw/zinc/57/98/57/388579857.db2.gz UFNDJFUTFRSUJA-QMMMGPOBSA-N 1 2 234.246 0.602 20 30 BCEDLO Cn1cc[nH+]c1CNC(=O)c1ccc(C#N)o1 ZINC000310541387 388669659 /nfs/dbraw/zinc/66/96/59/388669659.db2.gz SWCURSGBPDTORV-UHFFFAOYSA-N 1 2 230.227 0.815 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)NCCOc1ccccc1 ZINC000192221841 388676132 /nfs/dbraw/zinc/67/61/32/388676132.db2.gz WIRKNNWMQXVULU-UHFFFAOYSA-N 1 2 246.310 0.747 20 30 BCEDLO C#CC[N@H+](C)CC(=O)NCCOc1ccccc1 ZINC000192221841 388676134 /nfs/dbraw/zinc/67/61/34/388676134.db2.gz WIRKNNWMQXVULU-UHFFFAOYSA-N 1 2 246.310 0.747 20 30 BCEDLO CC(=O)N1CC(Nc2cc(C)[nH+]cc2C#N)C1 ZINC000517246914 388660659 /nfs/dbraw/zinc/66/06/59/388660659.db2.gz BXKPDFJMGJLUDE-UHFFFAOYSA-N 1 2 230.271 0.326 20 30 BCEDLO CC[N@H+](CC(=O)OC)Cc1cc(C#N)n(C)c1 ZINC000276804320 388742624 /nfs/dbraw/zinc/74/26/24/388742624.db2.gz WEPKPKZAALMNRY-UHFFFAOYSA-N 1 2 235.287 0.892 20 30 BCEDLO CC[N@@H+](CC(=O)OC)Cc1cc(C#N)n(C)c1 ZINC000276804320 388742627 /nfs/dbraw/zinc/74/26/27/388742627.db2.gz WEPKPKZAALMNRY-UHFFFAOYSA-N 1 2 235.287 0.892 20 30 BCEDLO C#CC[NH+]1CCC(S(=O)(=O)CC)CC1 ZINC000193249583 388696934 /nfs/dbraw/zinc/69/69/34/388696934.db2.gz NSIDFZRQIDJXBN-UHFFFAOYSA-N 1 2 215.318 0.519 20 30 BCEDLO CC[C@H]1C[N@H+](CC(=O)NCC#N)C[C@@H](C)O1 ZINC000252442901 388761487 /nfs/dbraw/zinc/76/14/87/388761487.db2.gz FDIVRTMWBUBMKC-ZJUUUORDSA-N 1 2 225.292 0.125 20 30 BCEDLO CC[C@H]1C[N@@H+](CC(=O)NCC#N)C[C@@H](C)O1 ZINC000252442901 388761493 /nfs/dbraw/zinc/76/14/93/388761493.db2.gz FDIVRTMWBUBMKC-ZJUUUORDSA-N 1 2 225.292 0.125 20 30 BCEDLO Cn1cc(C[N@@H+]2CCO[C@H](CO)C2)cc1C#N ZINC000331160936 388766479 /nfs/dbraw/zinc/76/64/79/388766479.db2.gz KOIBJUBMKPOBBX-LBPRGKRZSA-N 1 2 235.287 0.090 20 30 BCEDLO Cn1cc(C[N@H+]2CCO[C@H](CO)C2)cc1C#N ZINC000331160936 388766480 /nfs/dbraw/zinc/76/64/80/388766480.db2.gz KOIBJUBMKPOBBX-LBPRGKRZSA-N 1 2 235.287 0.090 20 30 BCEDLO C=CCOCC[N@@H+]1CCn2nncc2C1 ZINC000572539590 388791332 /nfs/dbraw/zinc/79/13/32/388791332.db2.gz GCWALSNGFFBLGY-UHFFFAOYSA-N 1 2 208.265 0.296 20 30 BCEDLO C=CCOCC[N@H+]1CCn2nncc2C1 ZINC000572539590 388791334 /nfs/dbraw/zinc/79/13/34/388791334.db2.gz GCWALSNGFFBLGY-UHFFFAOYSA-N 1 2 208.265 0.296 20 30 BCEDLO C=CCn1cc(C(=O)NCc2[nH+]ccn2C)nn1 ZINC000648768276 388854058 /nfs/dbraw/zinc/85/40/58/388854058.db2.gz YZVARDQUVDWPPV-UHFFFAOYSA-N 1 2 246.274 0.128 20 30 BCEDLO N#CC1(NC(=O)C[N@H+](C2CC2)C2COC2)CCC1 ZINC000556289708 388875031 /nfs/dbraw/zinc/87/50/31/388875031.db2.gz LAUMQSQDSNWGAT-UHFFFAOYSA-N 1 2 249.314 0.412 20 30 BCEDLO N#CC1(NC(=O)C[N@@H+](C2CC2)C2COC2)CCC1 ZINC000556289708 388875034 /nfs/dbraw/zinc/87/50/34/388875034.db2.gz LAUMQSQDSNWGAT-UHFFFAOYSA-N 1 2 249.314 0.412 20 30 BCEDLO C=C(Cl)C[NH2+]CN1CCC(=O)CC1 ZINC000273015092 389037863 /nfs/dbraw/zinc/03/78/63/389037863.db2.gz BMTBYQSAKIOGCL-UHFFFAOYSA-N 1 2 202.685 0.951 20 30 BCEDLO C[C@H](CC#N)NC(=O)C=Cc1c[nH]c[nH+]1 ZINC000493111595 533606001 /nfs/dbraw/zinc/60/60/01/533606001.db2.gz CHFGCORGTSTXSQ-YAJNLLPGSA-N 1 2 204.233 0.841 20 30 BCEDLO C=CC[N@@H+](C)Cc1ccccc1S(N)(=O)=O ZINC000289659151 133569887 /nfs/dbraw/zinc/56/98/87/133569887.db2.gz XUCIAYUXXLRNGA-UHFFFAOYSA-N 1 2 240.328 0.952 20 30 BCEDLO C=CC[N@H+](C)Cc1ccccc1S(N)(=O)=O ZINC000289659151 133569888 /nfs/dbraw/zinc/56/98/88/133569888.db2.gz XUCIAYUXXLRNGA-UHFFFAOYSA-N 1 2 240.328 0.952 20 30 BCEDLO Cn1cc(C(=O)N[C@H]2CCn3cc[nH+]c3C2)cn1 ZINC000330296000 134000707 /nfs/dbraw/zinc/00/07/07/134000707.db2.gz FYORSXITLHGJPU-JTQLQIEISA-N 1 2 245.286 0.936 20 30 BCEDLO C[C@H](C#N)C[N@H+](C)CCCS(=O)(=O)N(C)C ZINC000332501862 134005433 /nfs/dbraw/zinc/00/54/33/134005433.db2.gz JAWCBEXPYHIBNU-SNVBAGLBSA-N 1 2 247.364 0.359 20 30 BCEDLO C[C@H](C#N)C[N@@H+](C)CCCS(=O)(=O)N(C)C ZINC000332501862 134005434 /nfs/dbraw/zinc/00/54/34/134005434.db2.gz JAWCBEXPYHIBNU-SNVBAGLBSA-N 1 2 247.364 0.359 20 30 BCEDLO C[C@@H]1C(=O)NCCC[N@H+]1CC1(C#N)CCC1 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ZINC000355123859 134171960 /nfs/dbraw/zinc/17/19/60/134171960.db2.gz JOBSNAJAPGQAAK-SNVBAGLBSA-N 1 2 222.292 0.436 20 30 BCEDLO C=CCNC(=O)NCC[N@H+]1CCOC[C@H]1C ZINC000356126492 134177121 /nfs/dbraw/zinc/17/71/21/134177121.db2.gz AGHLJXJQHBVHPN-SNVBAGLBSA-N 1 2 227.308 0.192 20 30 BCEDLO C=CCNC(=O)NCC[N@@H+]1CCOC[C@H]1C ZINC000356126492 134177122 /nfs/dbraw/zinc/17/71/22/134177122.db2.gz AGHLJXJQHBVHPN-SNVBAGLBSA-N 1 2 227.308 0.192 20 30 BCEDLO N#CCCCNC(=O)N[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000357934075 134186152 /nfs/dbraw/zinc/18/61/52/134186152.db2.gz KNENRZLDYWLYKF-VIFPVBQESA-N 1 2 247.302 0.870 20 30 BCEDLO N#CCCCNC(=O)N[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000357934075 134186153 /nfs/dbraw/zinc/18/61/53/134186153.db2.gz KNENRZLDYWLYKF-VIFPVBQESA-N 1 2 247.302 0.870 20 30 BCEDLO CC(C)OCCOC[C@H](O)C[N@H+](C)CCC#N ZINC000116399511 134217206 /nfs/dbraw/zinc/21/72/06/134217206.db2.gz YOUXDERCFNZULZ-GFCCVEGCSA-N 1 2 244.335 0.634 20 30 BCEDLO CC(C)OCCOC[C@H](O)C[N@@H+](C)CCC#N ZINC000116399511 134217207 /nfs/dbraw/zinc/21/72/07/134217207.db2.gz YOUXDERCFNZULZ-GFCCVEGCSA-N 1 2 244.335 0.634 20 30 BCEDLO C[C@H](CC#N)NC(=O)[C@@H]1CCc2[nH+]ccn2C1 ZINC000368872007 134220499 /nfs/dbraw/zinc/22/04/99/134220499.db2.gz FQOOTQMYZAWKRV-NXEZZACHSA-N 1 2 232.287 0.864 20 30 BCEDLO CC#CCNC(=O)C1([NH+]2CCOCC2)CCC1 ZINC000369982852 134223597 /nfs/dbraw/zinc/22/35/97/134223597.db2.gz HUMBWZZTALMWOE-UHFFFAOYSA-N 1 2 236.315 0.381 20 30 BCEDLO C#CC[N@H+]1CC[C@H](OC)C[C@H]1C(=O)OC ZINC000370231448 134225255 /nfs/dbraw/zinc/22/52/55/134225255.db2.gz SAFAIGQRGMHSBT-UWVGGRQHSA-N 1 2 211.261 0.272 20 30 BCEDLO C#CC[N@@H+]1CC[C@H](OC)C[C@H]1C(=O)OC ZINC000370231448 134225256 /nfs/dbraw/zinc/22/52/56/134225256.db2.gz SAFAIGQRGMHSBT-UWVGGRQHSA-N 1 2 211.261 0.272 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCO[C@@H](C2CC2)C1 ZINC000375317125 134239281 /nfs/dbraw/zinc/23/92/81/134239281.db2.gz GKSBTLNUHWYGEF-LLVKDONJSA-N 1 2 224.304 0.399 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCO[C@@H](C2CC2)C1 ZINC000375317125 134239282 /nfs/dbraw/zinc/23/92/82/134239282.db2.gz GKSBTLNUHWYGEF-LLVKDONJSA-N 1 2 224.304 0.399 20 30 BCEDLO C[C@@H]1CC(NC(=O)[C@H]2CCc3[nH+]ccn3C2)=NO1 ZINC000375495270 134240002 /nfs/dbraw/zinc/24/00/02/134240002.db2.gz MZOJQJBYYFBKCI-BDAKNGLRSA-N 1 2 248.286 0.684 20 30 BCEDLO CC(=O)NC[C@H]1C[N@H+](CCCC#N)CCO1 ZINC000172187881 134262648 /nfs/dbraw/zinc/26/26/48/134262648.db2.gz IXVXFEYBXQZJMP-NSHDSACASA-N 1 2 225.292 0.127 20 30 BCEDLO CC(=O)NC[C@H]1C[N@@H+](CCCC#N)CCO1 ZINC000172187881 134262649 /nfs/dbraw/zinc/26/26/49/134262649.db2.gz IXVXFEYBXQZJMP-NSHDSACASA-N 1 2 225.292 0.127 20 30 BCEDLO COCCCNC(=O)[C@@H](C)[N@H+](C)C[C@@H](C)C#N ZINC000219366592 134281319 /nfs/dbraw/zinc/28/13/19/134281319.db2.gz AABLNGAOLBGCIS-WDEREUQCSA-N 1 2 241.335 0.619 20 30 BCEDLO N#Cc1ccc(C[NH2+]C2(C(N)=O)CC2)c(F)c1 ZINC000181724974 134338548 /nfs/dbraw/zinc/33/85/48/134338548.db2.gz SCGJHVIRDVOXBU-UHFFFAOYSA-N 1 2 233.246 0.805 20 30 BCEDLO C=CCNC(=O)CNc1[nH+]cnc2c1cnn2C ZINC000182265993 134343362 /nfs/dbraw/zinc/34/33/62/134343362.db2.gz FCADHWTZKDYAKI-UHFFFAOYSA-N 1 2 246.274 0.077 20 30 BCEDLO C[C@@H]1C[N@H+](CCOCCC#N)CCC1=O ZINC000339092899 134606429 /nfs/dbraw/zinc/60/64/29/134606429.db2.gz UZMAEVFCBMVFQP-SNVBAGLBSA-N 1 2 210.277 0.828 20 30 BCEDLO C[C@@H]1C[N@@H+](CCOCCC#N)CCC1=O ZINC000339092899 134606430 /nfs/dbraw/zinc/60/64/30/134606430.db2.gz UZMAEVFCBMVFQP-SNVBAGLBSA-N 1 2 210.277 0.828 20 30 BCEDLO C[C@H](C#N)C(=O)N1CC[NH2+][C@@H](c2cccnc2)C1 ZINC000337572788 135019894 /nfs/dbraw/zinc/01/98/94/135019894.db2.gz DOANVCREPOMYFQ-ZYHUDNBSSA-N 1 2 244.298 0.714 20 30 BCEDLO C=CCN1CC[C@H]([N@@H+]2CC[C@@](F)(CO)C2)C1=O ZINC000338597921 135042228 /nfs/dbraw/zinc/04/22/28/135042228.db2.gz ZLLWHBKQGIJXGH-JQWIXIFHSA-N 1 2 242.294 0.180 20 30 BCEDLO C=CCN1CC[C@H]([N@H+]2CC[C@@](F)(CO)C2)C1=O ZINC000338597921 135042230 /nfs/dbraw/zinc/04/22/30/135042230.db2.gz ZLLWHBKQGIJXGH-JQWIXIFHSA-N 1 2 242.294 0.180 20 30 BCEDLO CC[N@H+](C[C@@H](C)C#N)[C@H](C)C(=O)NC(=O)NC ZINC000249931041 135047211 /nfs/dbraw/zinc/04/72/11/135047211.db2.gz DQZJWXAPFBOVSO-DTWKUNHWSA-N 1 2 240.307 0.312 20 30 BCEDLO CC[N@@H+](C[C@@H](C)C#N)[C@H](C)C(=O)NC(=O)NC ZINC000249931041 135047213 /nfs/dbraw/zinc/04/72/13/135047213.db2.gz DQZJWXAPFBOVSO-DTWKUNHWSA-N 1 2 240.307 0.312 20 30 BCEDLO C[C@@H]1[C@H](C)[S@@](=O)CC[N@@H+]1CCOCCC#N ZINC000339002916 135051893 /nfs/dbraw/zinc/05/18/93/135051893.db2.gz JUGMLTMICCSCEW-GDLVEWKHSA-N 1 2 244.360 0.758 20 30 BCEDLO C[C@@H]1[C@H](C)[S@@](=O)CC[N@H+]1CCOCCC#N ZINC000339002916 135051895 /nfs/dbraw/zinc/05/18/95/135051895.db2.gz JUGMLTMICCSCEW-GDLVEWKHSA-N 1 2 244.360 0.758 20 30 BCEDLO C[C@H](C#N)C[N@H+](C)[C@@H](C)C(=O)N(C)CCC#N ZINC000299171522 135201619 /nfs/dbraw/zinc/20/16/19/135201619.db2.gz SDIBFAKVAKTNJG-MNOVXSKESA-N 1 2 236.319 0.838 20 30 BCEDLO C[C@H](C#N)C[N@@H+](C)[C@@H](C)C(=O)N(C)CCC#N ZINC000299171522 135201620 /nfs/dbraw/zinc/20/16/20/135201620.db2.gz SDIBFAKVAKTNJG-MNOVXSKESA-N 1 2 236.319 0.838 20 30 BCEDLO CC#CCN(C)C(=O)[C@H](C)[NH+]1CCOCC1 ZINC000341082096 135234161 /nfs/dbraw/zinc/23/41/61/135234161.db2.gz LKCNRAIQBAVIIL-NSHDSACASA-N 1 2 224.304 0.189 20 30 BCEDLO CNC(=O)N[C@H]1CC[N@H+](C[C@H](C#N)CCC#N)C1 ZINC000342355562 135260991 /nfs/dbraw/zinc/26/09/91/135260991.db2.gz OTQHHQBVVCXVSB-QWRGUYRKSA-N 1 2 249.318 0.433 20 30 BCEDLO CNC(=O)N[C@H]1CC[N@@H+](C[C@H](C#N)CCC#N)C1 ZINC000342355562 135260993 /nfs/dbraw/zinc/26/09/93/135260993.db2.gz OTQHHQBVVCXVSB-QWRGUYRKSA-N 1 2 249.318 0.433 20 30 BCEDLO CNC(=O)N[C@@H]1CC[N@H+](C[C@H](C#N)CCC#N)C1 ZINC000342355563 135261444 /nfs/dbraw/zinc/26/14/44/135261444.db2.gz OTQHHQBVVCXVSB-WDEREUQCSA-N 1 2 249.318 0.433 20 30 BCEDLO CNC(=O)N[C@@H]1CC[N@@H+](C[C@H](C#N)CCC#N)C1 ZINC000342355563 135261446 /nfs/dbraw/zinc/26/14/46/135261446.db2.gz OTQHHQBVVCXVSB-WDEREUQCSA-N 1 2 249.318 0.433 20 30 BCEDLO N#Cc1ccncc1C(=O)NCc1[nH]cc[nH+]1 ZINC000342545300 135295462 /nfs/dbraw/zinc/29/54/62/135295462.db2.gz IGRSVBRUUDONOL-UHFFFAOYSA-N 1 2 227.227 0.606 20 30 BCEDLO Cn1cc(C[N@@H+]2CCCC[C@H]2/C(N)=N/O)cn1 ZINC000079819090 135362537 /nfs/dbraw/zinc/36/25/37/135362537.db2.gz SJXYKWONMUAYGI-JTQLQIEISA-N 1 2 237.307 0.521 20 30 BCEDLO Cn1cc(C[N@H+]2CCCC[C@H]2/C(N)=N/O)cn1 ZINC000079819090 135362538 /nfs/dbraw/zinc/36/25/38/135362538.db2.gz SJXYKWONMUAYGI-JTQLQIEISA-N 1 2 237.307 0.521 20 30 BCEDLO C[C@@H](C#N)NC(=O)[C@H](C)[NH+]1CCSCC1 ZINC000334335596 135363153 /nfs/dbraw/zinc/36/31/53/135363153.db2.gz QVJRLFNIFGEBQU-IUCAKERBSA-N 1 2 227.333 0.452 20 30 BCEDLO CC(C)[C@H](C#N)NC(=O)Cn1cc[nH+]c1 ZINC000266810767 135363305 /nfs/dbraw/zinc/36/33/05/135363305.db2.gz FWSHSENTRWILOO-VIFPVBQESA-N 1 2 206.249 0.547 20 30 BCEDLO C=CCC[C@@H](O)C[N@@H+](CC(=O)OC)C1CC1 ZINC000348235010 136061523 /nfs/dbraw/zinc/06/15/23/136061523.db2.gz SZRGVDUXNHGWBK-LLVKDONJSA-N 1 2 227.304 0.951 20 30 BCEDLO C=CCC[C@@H](O)C[N@H+](CC(=O)OC)C1CC1 ZINC000348235010 136061524 /nfs/dbraw/zinc/06/15/24/136061524.db2.gz SZRGVDUXNHGWBK-LLVKDONJSA-N 1 2 227.304 0.951 20 30 BCEDLO C#CCC[N@@H+]1CCO[C@H](CC(=O)OC)C1 ZINC000157241588 397933849 /nfs/dbraw/zinc/93/38/49/397933849.db2.gz BVCNJCKJEVCLIN-SNVBAGLBSA-N 1 2 211.261 0.274 20 30 BCEDLO C#CCC[N@H+]1CCO[C@H](CC(=O)OC)C1 ZINC000157241588 397933851 /nfs/dbraw/zinc/93/38/51/397933851.db2.gz BVCNJCKJEVCLIN-SNVBAGLBSA-N 1 2 211.261 0.274 20 30 BCEDLO C[C@H](C[NH+]1CCOCC1)NC(=O)[C@H](C)CC#N ZINC000596806716 398007098 /nfs/dbraw/zinc/00/70/98/398007098.db2.gz WFWVJODQDCYZPW-GHMZBOCLSA-N 1 2 239.319 0.373 20 30 BCEDLO C[C@H](CC#N)C(=O)N[C@@H](C)C[NH+]1CCOCC1 ZINC000596806717 398007106 /nfs/dbraw/zinc/00/71/06/398007106.db2.gz WFWVJODQDCYZPW-MNOVXSKESA-N 1 2 239.319 0.373 20 30 BCEDLO C#CC[N@H+](CC#CC)CC(=O)N(C)CC ZINC000490701108 398027613 /nfs/dbraw/zinc/02/76/13/398027613.db2.gz VKCNEBGNEMZRNY-UHFFFAOYSA-N 1 2 206.289 0.423 20 30 BCEDLO C#CC[N@@H+](CC#CC)CC(=O)N(C)CC ZINC000490701108 398027617 /nfs/dbraw/zinc/02/76/17/398027617.db2.gz VKCNEBGNEMZRNY-UHFFFAOYSA-N 1 2 206.289 0.423 20 30 BCEDLO C#C[C@H](NC(=O)NCCc1cn(C)c[nH+]1)C(C)C ZINC000491267418 398035225 /nfs/dbraw/zinc/03/52/25/398035225.db2.gz SXBKCMNOTPMNDT-LBPRGKRZSA-N 1 2 248.330 0.920 20 30 BCEDLO C#C[C@H](C)[N@H+](C)CN1CC(F)(F)CC1=O ZINC000491623968 398049748 /nfs/dbraw/zinc/04/97/48/398049748.db2.gz GPMPYOFIXVXYQB-QMMMGPOBSA-N 1 2 216.231 0.765 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)CN1CC(F)(F)CC1=O ZINC000491623968 398049751 /nfs/dbraw/zinc/04/97/51/398049751.db2.gz GPMPYOFIXVXYQB-QMMMGPOBSA-N 1 2 216.231 0.765 20 30 BCEDLO C=C[C@@H]1OCC[C@H]1CNC(=O)Cc1c[nH+]cn1C ZINC000566119426 398096673 /nfs/dbraw/zinc/09/66/73/398096673.db2.gz IAHLFTHVGSXOLG-JQWIXIFHSA-N 1 2 249.314 0.670 20 30 BCEDLO CC(C)[C@@H](C#N)N1CC[NH+]([C@H](C)C(N)=O)CC1 ZINC000609485103 398111879 /nfs/dbraw/zinc/11/18/79/398111879.db2.gz JFHQUQNDHZUWOR-GHMZBOCLSA-N 1 2 238.335 0.026 20 30 BCEDLO C[N@H+](CCC(F)(F)F)CC(=O)NCC#N ZINC000066496576 398123842 /nfs/dbraw/zinc/12/38/42/398123842.db2.gz PUTFNWNZWYTBJY-UHFFFAOYSA-N 1 2 223.198 0.510 20 30 BCEDLO C[N@@H+](CCC(F)(F)F)CC(=O)NCC#N ZINC000066496576 398123846 /nfs/dbraw/zinc/12/38/46/398123846.db2.gz PUTFNWNZWYTBJY-UHFFFAOYSA-N 1 2 223.198 0.510 20 30 BCEDLO C=C(C)[C@H](CO)[N@@H+]1CCN(CC)C(=O)C1 ZINC000680436512 487593653 /nfs/dbraw/zinc/59/36/53/487593653.db2.gz PGQQGSFKDNLRTD-JTQLQIEISA-N 1 2 212.293 0.088 20 30 BCEDLO C=C(C)[C@H](CO)[N@H+]1CCN(CC)C(=O)C1 ZINC000680436512 487593655 /nfs/dbraw/zinc/59/36/55/487593655.db2.gz PGQQGSFKDNLRTD-JTQLQIEISA-N 1 2 212.293 0.088 20 30 BCEDLO CC#CC[NH+]1CCN(c2ncns2)CC1 ZINC000660703301 409601266 /nfs/dbraw/zinc/60/12/66/409601266.db2.gz RUHBOAVCMWWVFD-UHFFFAOYSA-N 1 2 222.317 0.683 20 30 BCEDLO Cn1nccc1C[NH+]1CCN(CC#N)CC1 ZINC000092936410 410101214 /nfs/dbraw/zinc/10/12/14/410101214.db2.gz BZJHELAJTIZJRE-UHFFFAOYSA-N 1 2 219.292 0.061 20 30 BCEDLO C#CC[N@@H+](CC(=O)N(C)C1CC1)C1CC1 ZINC000274188691 166163427 /nfs/dbraw/zinc/16/34/27/166163427.db2.gz PVDSFNLYUXJCMS-UHFFFAOYSA-N 1 2 206.289 0.705 20 30 BCEDLO C#CC[N@H+](CC(=O)N(C)C1CC1)C1CC1 ZINC000274188691 166163430 /nfs/dbraw/zinc/16/34/30/166163430.db2.gz PVDSFNLYUXJCMS-UHFFFAOYSA-N 1 2 206.289 0.705 20 30 BCEDLO C=CC[N@@H+](C[C@H](O)CC)[C@@H]1CCS(=O)(=O)C1 ZINC000305050173 166347048 /nfs/dbraw/zinc/34/70/48/166347048.db2.gz CDPFIUBXIMDXAO-GHMZBOCLSA-N 1 2 247.360 0.432 20 30 BCEDLO C=CC[N@H+](C[C@H](O)CC)[C@@H]1CCS(=O)(=O)C1 ZINC000305050173 166347050 /nfs/dbraw/zinc/34/70/50/166347050.db2.gz CDPFIUBXIMDXAO-GHMZBOCLSA-N 1 2 247.360 0.432 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@H+]1CCO[C@H](COC)C1 ZINC000172884162 166388536 /nfs/dbraw/zinc/38/85/36/166388536.db2.gz AQERLNDCWAHKKK-QWRGUYRKSA-N 1 2 242.319 0.024 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@@H+]1CCO[C@H](COC)C1 ZINC000172884162 166388539 /nfs/dbraw/zinc/38/85/39/166388539.db2.gz AQERLNDCWAHKKK-QWRGUYRKSA-N 1 2 242.319 0.024 20 30 BCEDLO C=CC[C@H]1CCC[N@@H+](Cc2nnn(C)n2)C1 ZINC000661387407 410604445 /nfs/dbraw/zinc/60/44/45/410604445.db2.gz YMVHETULPJJFQZ-JTQLQIEISA-N 1 2 221.308 0.998 20 30 BCEDLO C=CC[C@H]1CCC[N@H+](Cc2nnn(C)n2)C1 ZINC000661387407 410604449 /nfs/dbraw/zinc/60/44/49/410604449.db2.gz YMVHETULPJJFQZ-JTQLQIEISA-N 1 2 221.308 0.998 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)N[C@](C)(C#N)C(C)C ZINC000192227023 411063065 /nfs/dbraw/zinc/06/30/65/411063065.db2.gz POHVFFHHOYLLAU-GFCCVEGCSA-N 1 2 221.304 0.606 20 30 BCEDLO C#CC[N@H+](C)CC(=O)N[C@](C)(C#N)C(C)C ZINC000192227023 411063072 /nfs/dbraw/zinc/06/30/72/411063072.db2.gz POHVFFHHOYLLAU-GFCCVEGCSA-N 1 2 221.304 0.606 20 30 BCEDLO N#Cc1csc(C[N@H+]2CC[C@H](C(N)=O)C2)n1 ZINC000356060950 411162860 /nfs/dbraw/zinc/16/28/60/411162860.db2.gz SRDNSCDXFZGMPH-ZETCQYMHSA-N 1 2 236.300 0.322 20 30 BCEDLO N#Cc1csc(C[N@@H+]2CC[C@H](C(N)=O)C2)n1 ZINC000356060950 411162864 /nfs/dbraw/zinc/16/28/64/411162864.db2.gz SRDNSCDXFZGMPH-ZETCQYMHSA-N 1 2 236.300 0.322 20 30 BCEDLO CCOC(=O)[C@H](C)[N@@H+]1CC[C@@](O)(CC#N)C1 ZINC000592152433 411132456 /nfs/dbraw/zinc/13/24/56/411132456.db2.gz XOPMMYNEXXDFRM-ONGXEEELSA-N 1 2 226.276 0.288 20 30 BCEDLO CCOC(=O)[C@H](C)[N@H+]1CC[C@@](O)(CC#N)C1 ZINC000592152433 411132457 /nfs/dbraw/zinc/13/24/57/411132457.db2.gz XOPMMYNEXXDFRM-ONGXEEELSA-N 1 2 226.276 0.288 20 30 BCEDLO C=CCCn1cc(C[N@H+]2C[C@H]3[C@H](CO)[C@H]3C2)nn1 ZINC000653694637 411186711 /nfs/dbraw/zinc/18/67/11/411186711.db2.gz LTRVJDICNZVUAP-ITGUQSILSA-N 1 2 248.330 0.524 20 30 BCEDLO C=CCCn1cc(C[N@@H+]2C[C@H]3[C@H](CO)[C@H]3C2)nn1 ZINC000653694637 411186714 /nfs/dbraw/zinc/18/67/14/411186714.db2.gz LTRVJDICNZVUAP-ITGUQSILSA-N 1 2 248.330 0.524 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)NC(C1CC1)C1CC1 ZINC000192228800 411208929 /nfs/dbraw/zinc/20/89/29/411208929.db2.gz CWXCYAYJHYOQLN-UHFFFAOYSA-N 1 2 220.316 0.856 20 30 BCEDLO C#CC[N@H+](C)CC(=O)NC(C1CC1)C1CC1 ZINC000192228800 411208932 /nfs/dbraw/zinc/20/89/32/411208932.db2.gz CWXCYAYJHYOQLN-UHFFFAOYSA-N 1 2 220.316 0.856 20 30 BCEDLO CC#CC[NH2+]Cc1cn([C@@H]2CCC[C@H]2O)nn1 ZINC000656433785 411246219 /nfs/dbraw/zinc/24/62/19/411246219.db2.gz BABKHQJEPXFWGR-VXGBXAGGSA-N 1 2 234.303 0.477 20 30 BCEDLO CC#CC[NH2+]Cc1cn([C@H]2CCC[C@H]2O)nn1 ZINC000656433783 411246554 /nfs/dbraw/zinc/24/65/54/411246554.db2.gz BABKHQJEPXFWGR-NWDGAFQWSA-N 1 2 234.303 0.477 20 30 BCEDLO CC#CC[NH2+]Cc1cn(CC2(C)COC2)nn1 ZINC000656453711 411275700 /nfs/dbraw/zinc/27/57/00/411275700.db2.gz SEPMEDJIBYHDRI-UHFFFAOYSA-N 1 2 234.303 0.428 20 30 BCEDLO C=CCNC(=O)N1CC[NH+]([C@@H]2CCOC2)CC1 ZINC000656548200 411295801 /nfs/dbraw/zinc/29/58/01/411295801.db2.gz QTYWWEFVJWQKNJ-LLVKDONJSA-N 1 2 239.319 0.289 20 30 BCEDLO C=CCNC(=O)NCC[N@H+]1C[C@H](C)OC[C@H]1C ZINC000656544408 411299129 /nfs/dbraw/zinc/29/91/29/411299129.db2.gz ZQVOPFGVLIZSCR-MNOVXSKESA-N 1 2 241.335 0.581 20 30 BCEDLO C=CCNC(=O)NCC[N@@H+]1C[C@H](C)OC[C@H]1C ZINC000656544408 411299132 /nfs/dbraw/zinc/29/91/32/411299132.db2.gz ZQVOPFGVLIZSCR-MNOVXSKESA-N 1 2 241.335 0.581 20 30 BCEDLO C=CCn1cc(C[N@@H+](C)CCOC)nn1 ZINC000656445911 411254962 /nfs/dbraw/zinc/25/49/62/411254962.db2.gz YNBMQCUIDKRQDJ-UHFFFAOYSA-N 1 2 210.281 0.542 20 30 BCEDLO C=CCn1cc(C[N@H+](C)CCOC)nn1 ZINC000656445911 411254966 /nfs/dbraw/zinc/25/49/66/411254966.db2.gz YNBMQCUIDKRQDJ-UHFFFAOYSA-N 1 2 210.281 0.542 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1nc(C(F)F)no1 ZINC000662168650 411372443 /nfs/dbraw/zinc/37/24/43/411372443.db2.gz OVTFSZMIQKGOTB-RXMQYKEDSA-N 1 2 219.191 0.644 20 30 BCEDLO C=CCCn1cc(C[N@H+]2CCC[C@@H](O)C2)nn1 ZINC000653488129 411378401 /nfs/dbraw/zinc/37/84/01/411378401.db2.gz AJMVWTPIMVAYHR-GFCCVEGCSA-N 1 2 236.319 0.811 20 30 BCEDLO C=CCCn1cc(C[N@@H+]2CCC[C@@H](O)C2)nn1 ZINC000653488129 411378404 /nfs/dbraw/zinc/37/84/04/411378404.db2.gz AJMVWTPIMVAYHR-GFCCVEGCSA-N 1 2 236.319 0.811 20 30 BCEDLO C=CCOCCNC(=O)[C@@H](C)Cc1c[nH+]c[nH]1 ZINC000654990627 411471555 /nfs/dbraw/zinc/47/15/55/411471555.db2.gz QCBKQUWDTOLZIG-JTQLQIEISA-N 1 2 237.303 0.907 20 30 BCEDLO C=CCOCCNC(=O)[C@@H](C)Cc1c[nH]c[nH+]1 ZINC000654990627 411471557 /nfs/dbraw/zinc/47/15/57/411471557.db2.gz QCBKQUWDTOLZIG-JTQLQIEISA-N 1 2 237.303 0.907 20 30 BCEDLO C=CCCn1cc(C[NH2+][C@H]2CCCNC2=O)nn1 ZINC000657337699 411471755 /nfs/dbraw/zinc/47/17/55/411471755.db2.gz GNNBGUIXPHNJPY-NSHDSACASA-N 1 2 249.318 0.222 20 30 BCEDLO Cc1cc(NCC#CCO)nc(C(C)C)[nH+]1 ZINC000336742537 411643570 /nfs/dbraw/zinc/64/35/70/411643570.db2.gz OIPKVFDTZIFQHR-UHFFFAOYSA-N 1 2 219.288 1.316 20 30 BCEDLO C=CCN1CC[C@@H]([N@H+](C)CCc2c[nH]nn2)C1=O ZINC000660465005 411590008 /nfs/dbraw/zinc/59/00/08/411590008.db2.gz VBLLVVNLEDHRAC-LLVKDONJSA-N 1 2 249.318 0.066 20 30 BCEDLO C=CCN1CC[C@@H]([N@@H+](C)CCc2c[nH]nn2)C1=O ZINC000660465005 411590010 /nfs/dbraw/zinc/59/00/10/411590010.db2.gz VBLLVVNLEDHRAC-LLVKDONJSA-N 1 2 249.318 0.066 20 30 BCEDLO COCC#CCN1CCn2c[nH+]cc2C1 ZINC000660581571 411602962 /nfs/dbraw/zinc/60/29/62/411602962.db2.gz HDWRPLPESJYIQI-UHFFFAOYSA-N 1 2 205.261 0.349 20 30 BCEDLO C=CCCNC(=O)NCc1[nH+]ccn1C ZINC000660705706 411618228 /nfs/dbraw/zinc/61/82/28/411618228.db2.gz NDRZORLJDMWRAZ-UHFFFAOYSA-N 1 2 208.265 0.795 20 30 BCEDLO C=CC[NH+]1CCN(c2ncns2)CC1 ZINC000660701021 411618257 /nfs/dbraw/zinc/61/82/57/411618257.db2.gz ZRSNYDFBHCMRRB-UHFFFAOYSA-N 1 2 210.306 0.846 20 30 BCEDLO C=CCC[NH+]1CC(S(=O)(=O)CC)C1 ZINC000660731727 411619586 /nfs/dbraw/zinc/61/95/86/411619586.db2.gz YOOMKAZWMRBGHB-UHFFFAOYSA-N 1 2 203.307 0.681 20 30 BCEDLO CC#CCNC(=O)N[C@H](C)c1[nH+]ccn1C ZINC000660964528 411688228 /nfs/dbraw/zinc/68/82/28/411688228.db2.gz PCEZDLHLRQINSD-SECBINFHSA-N 1 2 220.276 0.804 20 30 BCEDLO C=C[C@H](CO)NC(=O)NCc1[nH+]ccn1CC ZINC000661263056 411746131 /nfs/dbraw/zinc/74/61/31/411746131.db2.gz WSKNXYGUJORFBH-SECBINFHSA-N 1 2 238.291 0.249 20 30 BCEDLO C=CCCSCCNc1nc(C)[nH+]c(N)n1 ZINC000601193574 411848676 /nfs/dbraw/zinc/84/86/76/411848676.db2.gz LBHXMTJWGKAVPW-UHFFFAOYSA-N 1 2 239.348 0.905 20 30 BCEDLO C=CCCSCCNc1nc(N)nc(C)[nH+]1 ZINC000601193574 411848677 /nfs/dbraw/zinc/84/86/77/411848677.db2.gz LBHXMTJWGKAVPW-UHFFFAOYSA-N 1 2 239.348 0.905 20 30 BCEDLO C=C(C)[C@H](CO)[N@@H+](C)Cc1cn(C)nn1 ZINC000661744653 411863524 /nfs/dbraw/zinc/86/35/24/411863524.db2.gz KWXYDFUBKOKOBW-JTQLQIEISA-N 1 2 210.281 0.184 20 30 BCEDLO C=C(C)[C@H](CO)[N@H+](C)Cc1cn(C)nn1 ZINC000661744653 411863528 /nfs/dbraw/zinc/86/35/28/411863528.db2.gz KWXYDFUBKOKOBW-JTQLQIEISA-N 1 2 210.281 0.184 20 30 BCEDLO C=C[C@H](CO)[NH2+][C@@H](C)c1nc(CC)no1 ZINC000662165493 411997710 /nfs/dbraw/zinc/99/77/10/411997710.db2.gz HBVJSXFTKAPCAJ-JGVFFNPUSA-N 1 2 211.265 0.830 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1csc(NC(C)=O)n1 ZINC000662165407 412014266 /nfs/dbraw/zinc/01/42/66/412014266.db2.gz GAEFNVZIDUKUND-MRVPVSSYSA-N 1 2 241.316 0.738 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1nc(-c2ccccn2)no1 ZINC000662166244 412015230 /nfs/dbraw/zinc/01/52/30/412015230.db2.gz WYMWMKOJSLBDFN-SECBINFHSA-N 1 2 246.270 0.768 20 30 BCEDLO C#C[C@H](CC)Nc1nc(N(C)C)nc(C)[nH+]1 ZINC000381601138 412052119 /nfs/dbraw/zinc/05/21/19/412052119.db2.gz NRZDPBKGDYYZLF-SECBINFHSA-N 1 2 219.292 1.070 20 30 BCEDLO C#C[C@H](CC)Nc1nc(C)[nH+]c(N(C)C)n1 ZINC000381601138 412052121 /nfs/dbraw/zinc/05/21/21/412052121.db2.gz NRZDPBKGDYYZLF-SECBINFHSA-N 1 2 219.292 1.070 20 30 BCEDLO C=CC(C)(C)CNc1nc(C)[nH+]c(N)n1 ZINC000385219790 412104420 /nfs/dbraw/zinc/10/44/20/412104420.db2.gz RMIKJJRUSMAFBJ-UHFFFAOYSA-N 1 2 207.281 0.808 20 30 BCEDLO C=CC(C)(C)CNc1nc(N)nc(C)[nH+]1 ZINC000385219790 412104424 /nfs/dbraw/zinc/10/44/24/412104424.db2.gz RMIKJJRUSMAFBJ-UHFFFAOYSA-N 1 2 207.281 0.808 20 30 BCEDLO C=CCSCCNc1nc(C)[nH+]c(N)n1 ZINC000379895318 412136989 /nfs/dbraw/zinc/13/69/89/412136989.db2.gz GSKXGIONUNXDHL-UHFFFAOYSA-N 1 2 225.321 0.515 20 30 BCEDLO C=CCSCCNc1nc(N)nc(C)[nH+]1 ZINC000379895318 412136992 /nfs/dbraw/zinc/13/69/92/412136992.db2.gz GSKXGIONUNXDHL-UHFFFAOYSA-N 1 2 225.321 0.515 20 30 BCEDLO C[C@H](CC#N)[NH2+]CC(=O)Nc1ccon1 ZINC000602861584 412194881 /nfs/dbraw/zinc/19/48/81/412194881.db2.gz GFYZXWAVRRWGNP-SSDOTTSWSA-N 1 2 208.221 0.505 20 30 BCEDLO CCC#C[C@H](C)[N@@H+]1CCO[C@H]([C@@H](C)O)C1 ZINC000665274952 412218175 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ZINC000496238978 226299912 /nfs/dbraw/zinc/29/99/12/226299912.db2.gz WASGUEBBUXTSKT-DTWKUNHWSA-N 1 2 211.265 0.528 20 30 BCEDLO C[C@@H](C#N)C[N@@H+](C)C[C@@H]1CN(C)C(=O)O1 ZINC000496238978 226299913 /nfs/dbraw/zinc/29/99/13/226299913.db2.gz WASGUEBBUXTSKT-DTWKUNHWSA-N 1 2 211.265 0.528 20 30 BCEDLO COC(=O)[C@@](C)(CO)[NH2+]C[C@H](C)CCC#N ZINC000894972006 583560995 /nfs/dbraw/zinc/56/09/95/583560995.db2.gz KZTHWYUYFUGOQJ-MWLCHTKSSA-N 1 2 228.292 0.440 20 30 BCEDLO C=C(C)[C@H](CO)[N@@H+]1CCC[C@H](S(C)(=O)=O)C1 ZINC000680864126 487660307 /nfs/dbraw/zinc/66/03/07/487660307.db2.gz AQXRROVPECRPSU-QWRGUYRKSA-N 1 2 247.360 0.432 20 30 BCEDLO C=C(C)[C@H](CO)[N@H+]1CCC[C@H](S(C)(=O)=O)C1 ZINC000680864126 487660309 /nfs/dbraw/zinc/66/03/09/487660309.db2.gz AQXRROVPECRPSU-QWRGUYRKSA-N 1 2 247.360 0.432 20 30 BCEDLO CCC#C[C@H](C)[N@H+]1CC(=O)N(C)[C@@H](C)C1 ZINC000669700111 487695579 /nfs/dbraw/zinc/69/55/79/487695579.db2.gz WRWCUOCFJBMZPR-QWRGUYRKSA-N 1 2 208.305 0.951 20 30 BCEDLO CCC#C[C@H](C)[N@@H+]1CC(=O)N(C)[C@@H](C)C1 ZINC000669700111 487695584 /nfs/dbraw/zinc/69/55/84/487695584.db2.gz WRWCUOCFJBMZPR-QWRGUYRKSA-N 1 2 208.305 0.951 20 30 BCEDLO Cc1cc(NC[C@@H](C)CO)c(C#N)c[nH+]1 ZINC000399236886 267300106 /nfs/dbraw/zinc/30/01/06/267300106.db2.gz HMLUYWUUJRLLCA-MRVPVSSYSA-N 1 2 205.261 0.724 20 30 BCEDLO C=CC[C@@H](CO)Nc1nc[nH+]c2c1OCCN2 ZINC000665711562 487737529 /nfs/dbraw/zinc/73/75/29/487737529.db2.gz UEBDCIFMTCTROI-QMMMGPOBSA-N 1 2 236.275 0.630 20 30 BCEDLO C=CC[C@@H](CO)Nc1[nH+]cnc2c1OCCN2 ZINC000665711562 487737535 /nfs/dbraw/zinc/73/75/35/487737535.db2.gz UEBDCIFMTCTROI-QMMMGPOBSA-N 1 2 236.275 0.630 20 30 BCEDLO C=C[C@@](C)(O)C(=O)NCc1ccc[nH+]c1N(C)C ZINC000666366148 487794118 /nfs/dbraw/zinc/79/41/18/487794118.db2.gz HSGMBNGWVAQCJM-CYBMUJFWSA-N 1 2 249.314 0.701 20 30 BCEDLO C=C[C@](C)(O)C(=O)NCc1ccc[nH+]c1N(C)C ZINC000666366149 487795120 /nfs/dbraw/zinc/79/51/20/487795120.db2.gz HSGMBNGWVAQCJM-ZDUSSCGKSA-N 1 2 249.314 0.701 20 30 BCEDLO OCC#CCNc1nc(C2CC2)[nH+]c2c1CCC2 ZINC000568939894 487825512 /nfs/dbraw/zinc/82/55/12/487825512.db2.gz SPKMOCHINNPEKP-UHFFFAOYSA-N 1 2 243.310 1.250 20 30 BCEDLO C#CCOCC[NH2+][C@@H](C(=O)OC)C(C)C ZINC000851928551 588644894 /nfs/dbraw/zinc/64/48/94/588644894.db2.gz VGRZRENQRKJVTD-SNVBAGLBSA-N 1 2 213.277 0.423 20 30 BCEDLO C=C[C@@H](O)C(=O)N1CCC[C@@H](n2cc[nH+]c2)C1 ZINC000668191571 487871647 /nfs/dbraw/zinc/87/16/47/487871647.db2.gz GBUKNGMEHMOLLR-GHMZBOCLSA-N 1 2 235.287 0.594 20 30 BCEDLO C=C[C@](C)(O)C(=O)NC[C@@H](C)Cn1cc[nH+]c1 ZINC000669017196 487878351 /nfs/dbraw/zinc/87/83/51/487878351.db2.gz AKUMUANDTKQPQE-PWSUYJOCSA-N 1 2 237.303 0.572 20 30 BCEDLO COCC#CC[NH+]1CCN(c2ncccn2)CC1 ZINC000677132888 487889857 /nfs/dbraw/zinc/88/98/57/487889857.db2.gz XWIFNMPHNMXOKO-UHFFFAOYSA-N 1 2 246.314 0.248 20 30 BCEDLO COCC#CC[NH+]1CCN(C(=O)C2CC2)CC1 ZINC000677132991 487890845 /nfs/dbraw/zinc/89/08/45/487890845.db2.gz BUDIBWAJINEHAY-UHFFFAOYSA-N 1 2 236.315 0.190 20 30 BCEDLO COCC#CC[N@H+]1C[C@H](COC)O[C@@H](C)C1 ZINC000682221214 487929965 /nfs/dbraw/zinc/92/99/65/487929965.db2.gz AOCWQUAMUHCJIQ-NWDGAFQWSA-N 1 2 227.304 0.372 20 30 BCEDLO COCC#CC[N@@H+]1C[C@H](COC)O[C@@H](C)C1 ZINC000682221214 487929969 /nfs/dbraw/zinc/92/99/69/487929969.db2.gz AOCWQUAMUHCJIQ-NWDGAFQWSA-N 1 2 227.304 0.372 20 30 BCEDLO C[C@@H](C#N)CNC(=O)N[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000562264842 323014167 /nfs/dbraw/zinc/01/41/67/323014167.db2.gz NKIXQDLBSGWVSP-IUCAKERBSA-N 1 2 247.302 0.726 20 30 BCEDLO C[C@@H](C#N)CNC(=O)N[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000562264842 323014168 /nfs/dbraw/zinc/01/41/68/323014168.db2.gz NKIXQDLBSGWVSP-IUCAKERBSA-N 1 2 247.302 0.726 20 30 BCEDLO C[C@H]1C[N@H+](CCNC(=O)CCCC#N)CCO1 ZINC000562275599 323014524 /nfs/dbraw/zinc/01/45/24/323014524.db2.gz JUEDJDQRCCCWIE-NSHDSACASA-N 1 2 239.319 0.517 20 30 BCEDLO C[C@H]1C[N@@H+](CCNC(=O)CCCC#N)CCO1 ZINC000562275599 323014525 /nfs/dbraw/zinc/01/45/25/323014525.db2.gz JUEDJDQRCCCWIE-NSHDSACASA-N 1 2 239.319 0.517 20 30 BCEDLO C=CCNC(=O)NC(=O)C[NH2+][C@@H](CC)CC#N ZINC000570525824 323062131 /nfs/dbraw/zinc/06/21/31/323062131.db2.gz UGGFUCASQZLMKL-VIFPVBQESA-N 1 2 238.291 0.280 20 30 BCEDLO C#CC[N@@H+](CC#CC)C[C@@H](O)C(F)(F)F ZINC000491627039 323081397 /nfs/dbraw/zinc/08/13/97/323081397.db2.gz JPKQCDRNGYKKRS-SECBINFHSA-N 1 2 219.206 0.868 20 30 BCEDLO C#CC[N@H+](CC#CC)C[C@@H](O)C(F)(F)F ZINC000491627039 323081398 /nfs/dbraw/zinc/08/13/98/323081398.db2.gz JPKQCDRNGYKKRS-SECBINFHSA-N 1 2 219.206 0.868 20 30 BCEDLO C[C@@H](CCC#N)[NH+]1CCN(C(=O)N(C)C)CC1 ZINC000563178381 323100228 /nfs/dbraw/zinc/10/02/28/323100228.db2.gz ZCFBIPYONNYPTK-NSHDSACASA-N 1 2 238.335 0.978 20 30 BCEDLO CNC(=O)C[N@H+](C)Cc1ccc(C#N)cn1 ZINC000563354093 323120390 /nfs/dbraw/zinc/12/03/90/323120390.db2.gz HBBLZPYYGSBHAK-UHFFFAOYSA-N 1 2 218.260 0.131 20 30 BCEDLO CNC(=O)C[N@@H+](C)Cc1ccc(C#N)cn1 ZINC000563354093 323120391 /nfs/dbraw/zinc/12/03/91/323120391.db2.gz HBBLZPYYGSBHAK-UHFFFAOYSA-N 1 2 218.260 0.131 20 30 BCEDLO CCOCCC(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000571111517 323135896 /nfs/dbraw/zinc/13/58/96/323135896.db2.gz VODBEYGZHHMIQI-NSHDSACASA-N 1 2 227.308 0.373 20 30 BCEDLO C#CC[NH+]1CCN(c2nnc(C)n2C(C)C)CC1 ZINC000295932065 323183621 /nfs/dbraw/zinc/18/36/21/323183621.db2.gz HQPNZGNDHQEDRS-UHFFFAOYSA-N 1 2 247.346 0.923 20 30 BCEDLO C=C(C)[C@H](CO)[NH+]1CCN(C(=O)C2CC2)CC1 ZINC000677048430 487959208 /nfs/dbraw/zinc/95/92/08/487959208.db2.gz WXKVXLUTPHPSFM-LBPRGKRZSA-N 1 2 238.331 0.478 20 30 BCEDLO C[C@H](C#N)CNC(=O)NCCNc1cccc[nH+]1 ZINC000541016872 324941862 /nfs/dbraw/zinc/94/18/62/324941862.db2.gz NDAJFOXZNXDESD-SNVBAGLBSA-N 1 2 247.302 0.952 20 30 BCEDLO C#CC[N@@H+](CCC=C)[C@@H]1CCS(=O)(=O)C1 ZINC000132940655 325255318 /nfs/dbraw/zinc/25/53/18/325255318.db2.gz QORHWULQOJUBMZ-LLVKDONJSA-N 1 2 227.329 0.685 20 30 BCEDLO C#CC[N@H+](CCC=C)[C@@H]1CCS(=O)(=O)C1 ZINC000132940655 325255321 /nfs/dbraw/zinc/25/53/21/325255321.db2.gz QORHWULQOJUBMZ-LLVKDONJSA-N 1 2 227.329 0.685 20 30 BCEDLO N#CCNC(=O)C[N@H+]1CCc2ccc(F)cc2C1 ZINC000134121196 325344246 /nfs/dbraw/zinc/34/42/46/325344246.db2.gz VWOOZZAGLQJTTQ-UHFFFAOYSA-N 1 2 247.273 0.824 20 30 BCEDLO N#CCNC(=O)C[N@@H+]1CCc2ccc(F)cc2C1 ZINC000134121196 325344247 /nfs/dbraw/zinc/34/42/47/325344247.db2.gz VWOOZZAGLQJTTQ-UHFFFAOYSA-N 1 2 247.273 0.824 20 30 BCEDLO CCN(C[C@@H](C)C#N)C(=O)Cc1c[nH+]cn1C ZINC000547539722 325371522 /nfs/dbraw/zinc/37/15/22/325371522.db2.gz SVFLPPXIPJIXCW-JTQLQIEISA-N 1 2 234.303 0.971 20 30 BCEDLO CN(C(=O)Cc1c[nH+]cn1C)C1(C#N)CCC1 ZINC000547926833 325412064 /nfs/dbraw/zinc/41/20/64/325412064.db2.gz VGUATPWPXNPYLC-UHFFFAOYSA-N 1 2 232.287 0.867 20 30 BCEDLO C[C@H](C#N)CNC(=O)N[C@@H]1CCn2cc[nH+]c2C1 ZINC000548001738 325420154 /nfs/dbraw/zinc/42/01/54/325420154.db2.gz YDSFWOIKSUKJMO-NXEZZACHSA-N 1 2 247.302 0.657 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)[C@H]1CC1(F)F ZINC000564803984 325810713 /nfs/dbraw/zinc/81/07/13/325810713.db2.gz SFKXLIKQETTYKK-VXNVDRBHSA-N 1 2 231.246 0.602 20 30 BCEDLO CC[N@H+](Cc1ccc(C#N)cn1)[C@@H]1CCNC1=O ZINC000566415945 326042774 /nfs/dbraw/zinc/04/27/74/326042774.db2.gz GURQPXNQPWZQDS-GFCCVEGCSA-N 1 2 244.298 0.664 20 30 BCEDLO CC[N@@H+](Cc1ccc(C#N)cn1)[C@@H]1CCNC1=O ZINC000566415945 326042775 /nfs/dbraw/zinc/04/27/75/326042775.db2.gz GURQPXNQPWZQDS-GFCCVEGCSA-N 1 2 244.298 0.664 20 30 BCEDLO C[C@H](CC(=O)N1CCO[C@H](C#N)C1)n1cc[nH+]c1 ZINC000567357810 326173786 /nfs/dbraw/zinc/17/37/86/326173786.db2.gz ZQDARIWGKQTTFS-GHMZBOCLSA-N 1 2 248.286 0.585 20 30 BCEDLO CC1(C)C[NH+](CC(=O)N2CCO[C@H](C#N)C2)C1 ZINC000567364934 326174804 /nfs/dbraw/zinc/17/48/04/326174804.db2.gz YZGRKRDKZAMNOY-SNVBAGLBSA-N 1 2 237.303 0.079 20 30 BCEDLO Cc1cc(N2CC[C@@H]([NH2+]CCC#N)C2=O)n(C)n1 ZINC000567492530 326203678 /nfs/dbraw/zinc/20/36/78/326203678.db2.gz DKMVECQZNCVUMJ-SNVBAGLBSA-N 1 2 247.302 0.337 20 30 BCEDLO Cn1c[nH+]cc1CCNC(=O)c1ccc(C#N)[nH]1 ZINC000155609289 326203730 /nfs/dbraw/zinc/20/37/30/326203730.db2.gz JWSYRJKBLHGQQJ-UHFFFAOYSA-N 1 2 243.270 0.592 20 30 BCEDLO C[C@@H](C[NH+]1CCOCC1)Nc1ccnc(C#N)n1 ZINC000310903691 326206728 /nfs/dbraw/zinc/20/67/28/326206728.db2.gz PLUCWZKOHXJWPE-JTQLQIEISA-N 1 2 247.302 0.481 20 30 BCEDLO C[C@@H](CCC#N)[N@H+](C)Cc1nnnn1C ZINC000567989593 326292191 /nfs/dbraw/zinc/29/21/91/326292191.db2.gz KXPQGDCNTSTZLO-QMMMGPOBSA-N 1 2 208.269 0.334 20 30 BCEDLO C[C@@H](CCC#N)[N@@H+](C)Cc1nnnn1C ZINC000567989593 326292194 /nfs/dbraw/zinc/29/21/94/326292194.db2.gz KXPQGDCNTSTZLO-QMMMGPOBSA-N 1 2 208.269 0.334 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)COC(C)(C)C ZINC000567995322 326294108 /nfs/dbraw/zinc/29/41/08/326294108.db2.gz HXHRIEOPZBPYSZ-GFCCVEGCSA-N 1 2 241.335 0.762 20 30 BCEDLO CC[C@H](CC#N)[NH2+]CC(=O)NC1(C#N)CCC1 ZINC000568182566 326322265 /nfs/dbraw/zinc/32/22/65/326322265.db2.gz UDBIASJYQWXVHL-SNVBAGLBSA-N 1 2 234.303 0.831 20 30 BCEDLO C[C@H](C#N)CNC(=O)C[NH+]1CC(C)(C)C1 ZINC000568191521 326323966 /nfs/dbraw/zinc/32/39/66/326323966.db2.gz KFVJDUAANSHIES-SECBINFHSA-N 1 2 209.293 0.604 20 30 BCEDLO C=CCOCC(=O)N[C@H](C)c1[nH]cc[nH+]1 ZINC000568233747 326330898 /nfs/dbraw/zinc/33/08/98/326330898.db2.gz ZAYXGXMTPBPSFN-MRVPVSSYSA-N 1 2 209.249 0.790 20 30 BCEDLO C[C@@H](Cn1cc[nH+]c1)NC(=O)NCC1(C#N)CC1 ZINC000568944664 326383144 /nfs/dbraw/zinc/38/31/44/326383144.db2.gz VAZGKNNTRNVAEC-JTQLQIEISA-N 1 2 247.302 0.875 20 30 BCEDLO CCO[C@@H](C)C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000572787398 326411137 /nfs/dbraw/zinc/41/11/37/326411137.db2.gz HQZWNZDYFYIQOF-GXSJLCMTSA-N 1 2 227.308 0.371 20 30 BCEDLO Cc1cn2c([nH+]1)C[C@H](C(=O)N1CC(C#N)C1)CC2 ZINC000599968880 487972484 /nfs/dbraw/zinc/97/24/84/487972484.db2.gz RICZQSSROFIVAF-LLVKDONJSA-N 1 2 244.298 0.736 20 30 BCEDLO COCC#CC[NH+]1CCN(c2ccccn2)CC1 ZINC000677133492 487980766 /nfs/dbraw/zinc/98/07/66/487980766.db2.gz ZBBJLAJHIDJORA-UHFFFAOYSA-N 1 2 245.326 0.853 20 30 BCEDLO C#CC[N@@H+](C)[C@@H](C)C(=O)Nc1cc(C)no1 ZINC000192225230 487992029 /nfs/dbraw/zinc/99/20/29/487992029.db2.gz VOYHTBRNLZGEEU-VIFPVBQESA-N 1 2 221.260 0.875 20 30 BCEDLO C#CC[N@H+](C)[C@@H](C)C(=O)Nc1cc(C)no1 ZINC000192225230 487992032 /nfs/dbraw/zinc/99/20/32/487992032.db2.gz VOYHTBRNLZGEEU-VIFPVBQESA-N 1 2 221.260 0.875 20 30 BCEDLO CN(Cc1[nH+]ccn1C)c1nccnc1C#N ZINC000062255553 488067382 /nfs/dbraw/zinc/06/73/82/488067382.db2.gz IZQPIZYKHHGQAW-UHFFFAOYSA-N 1 2 228.259 0.718 20 30 BCEDLO C=C[C@H](O)C(=O)NCCCCn1cc[nH+]c1 ZINC000668688029 488116313 /nfs/dbraw/zinc/11/63/13/488116313.db2.gz JIAVYOBBFPGWLL-JTQLQIEISA-N 1 2 223.276 0.326 20 30 BCEDLO C=C(C)[C@H](CO)[N@@H+]1CCc2nn[nH]c2C1 ZINC000683222455 488132913 /nfs/dbraw/zinc/13/29/13/488132913.db2.gz FPWABWZIQNQARM-JTQLQIEISA-N 1 2 208.265 0.100 20 30 BCEDLO C=C(C)[C@H](CO)[N@H+]1CCc2nn[nH]c2C1 ZINC000683222455 488132916 /nfs/dbraw/zinc/13/29/16/488132916.db2.gz FPWABWZIQNQARM-JTQLQIEISA-N 1 2 208.265 0.100 20 30 BCEDLO C=C(C)[C@@H](CO)N1CCn2cc(C)[nH+]c2C1 ZINC000679868308 487477300 /nfs/dbraw/zinc/47/73/00/487477300.db2.gz NBZXZFKYYTZSJR-LLVKDONJSA-N 1 2 221.304 0.944 20 30 BCEDLO COCC#CC[N@@H+]1CCOC[C@]12CCOC2 ZINC000685044670 487495792 /nfs/dbraw/zinc/49/57/92/487495792.db2.gz ZNWWWYJXXSKADX-GFCCVEGCSA-N 1 2 225.288 0.128 20 30 BCEDLO COCC#CC[N@H+]1CCOC[C@]12CCOC2 ZINC000685044670 487495795 /nfs/dbraw/zinc/49/57/95/487495795.db2.gz ZNWWWYJXXSKADX-GFCCVEGCSA-N 1 2 225.288 0.128 20 30 BCEDLO COCC#CC[N@@H+]1CCOC[C@@]12CCOC2 ZINC000685044674 487495933 /nfs/dbraw/zinc/49/59/33/487495933.db2.gz ZNWWWYJXXSKADX-LBPRGKRZSA-N 1 2 225.288 0.128 20 30 BCEDLO COCC#CC[N@H+]1CCOC[C@@]12CCOC2 ZINC000685044674 487495935 /nfs/dbraw/zinc/49/59/35/487495935.db2.gz ZNWWWYJXXSKADX-LBPRGKRZSA-N 1 2 225.288 0.128 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@H+](CC)CC(=O)N(C)C ZINC000677884814 488147169 /nfs/dbraw/zinc/14/71/69/488147169.db2.gz UJWXHDRYKJKEAP-SNVBAGLBSA-N 1 2 241.335 0.087 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@@H+](CC)CC(=O)N(C)C ZINC000677884814 488147176 /nfs/dbraw/zinc/14/71/76/488147176.db2.gz UJWXHDRYKJKEAP-SNVBAGLBSA-N 1 2 241.335 0.087 20 30 BCEDLO C=C[C@@H](O)C(=O)N1CC(Oc2cc[nH+]cc2)C1 ZINC000668084458 488199196 /nfs/dbraw/zinc/19/91/96/488199196.db2.gz LJOJNLSEZZZRJS-LLVKDONJSA-N 1 2 234.255 0.218 20 30 BCEDLO C=CCOCC(=O)N[C@H]1CCc2c[nH+]cn2C1 ZINC000672149191 488241895 /nfs/dbraw/zinc/24/18/95/488241895.db2.gz IMBLDNFHIOJTMA-JTQLQIEISA-N 1 2 235.287 0.517 20 30 BCEDLO C=CCCOCC(=O)NCCc1[nH]cc[nH+]1 ZINC000673666677 488302047 /nfs/dbraw/zinc/30/20/47/488302047.db2.gz YHSMBUWDBOTZIC-UHFFFAOYSA-N 1 2 223.276 0.661 20 30 BCEDLO C=C[C@@H](O)C(=O)NC[C@@H](C)Cn1cc[nH+]c1 ZINC000669017722 490167162 /nfs/dbraw/zinc/16/71/62/490167162.db2.gz FLVLHUSQQDCEJT-NXEZZACHSA-N 1 2 223.276 0.182 20 30 BCEDLO COCC#CC[NH+]1CCN(c2cnccn2)CC1 ZINC000677133056 490353554 /nfs/dbraw/zinc/35/35/54/490353554.db2.gz FUCXNPKROHATTH-UHFFFAOYSA-N 1 2 246.314 0.248 20 30 BCEDLO C#CC[N@@H+](C)[C@H](C(N)=O)c1ccc(F)cc1 ZINC000192226238 491121027 /nfs/dbraw/zinc/12/10/27/491121027.db2.gz ZEDLGSYSXGWVPH-NSHDSACASA-N 1 2 220.247 0.917 20 30 BCEDLO C#CC[N@H+](C)[C@H](C(N)=O)c1ccc(F)cc1 ZINC000192226238 491121028 /nfs/dbraw/zinc/12/10/28/491121028.db2.gz ZEDLGSYSXGWVPH-NSHDSACASA-N 1 2 220.247 0.917 20 30 BCEDLO C=C[C@@H](CO)NC(=O)c1ccc2[nH+]ccn2c1 ZINC000356857886 534534729 /nfs/dbraw/zinc/53/47/29/534534729.db2.gz IBHPWNBXTDGKKF-JTQLQIEISA-N 1 2 231.255 0.611 20 30 BCEDLO C=C[C@@H](CO)[NH2+]Cc1cn(C(C)C)nn1 ZINC000289919363 534542599 /nfs/dbraw/zinc/54/25/99/534542599.db2.gz SFOGMOHWQIYUNX-VIFPVBQESA-N 1 2 210.281 0.496 20 30 BCEDLO C=C[C@@](C)(O)CC(=O)N(C)Cc1[nH]cc[nH+]1 ZINC000354245109 534620376 /nfs/dbraw/zinc/62/03/76/534620376.db2.gz SSUCZCUVSYSHIX-LLVKDONJSA-N 1 2 223.276 0.695 20 30 BCEDLO CCC(CC)[C@H](C(=O)NO)[NH+]1CCOCC1 ZINC000782171881 582868709 /nfs/dbraw/zinc/86/87/09/582868709.db2.gz GSCXDDDGRJYXLR-SNVBAGLBSA-N 1 2 230.308 0.629 20 30 BCEDLO C=CC[N@@H+]1CCO[C@@H](Cn2nc(C)nc2C)C1 ZINC000357836785 534848854 /nfs/dbraw/zinc/84/88/54/534848854.db2.gz DTMISVKNLNTFBC-GFCCVEGCSA-N 1 2 236.319 0.782 20 30 BCEDLO C=CC[N@H+]1CCO[C@@H](Cn2nc(C)nc2C)C1 ZINC000357836785 534848859 /nfs/dbraw/zinc/84/88/59/534848859.db2.gz DTMISVKNLNTFBC-GFCCVEGCSA-N 1 2 236.319 0.782 20 30 BCEDLO C=CCNC(=O)C[N@H+]1C[C@H]2CC[C@@H](C1)O2 ZINC000374069848 534856923 /nfs/dbraw/zinc/85/69/23/534856923.db2.gz QERJXNPVPHYLOM-AOOOYVTPSA-N 1 2 210.277 0.152 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1C[C@H]2CC[C@@H](C1)O2 ZINC000374069848 534856924 /nfs/dbraw/zinc/85/69/24/534856924.db2.gz QERJXNPVPHYLOM-AOOOYVTPSA-N 1 2 210.277 0.152 20 30 BCEDLO C#CCC[C@@H](O)CNC(=O)C=Cc1c[nH]c[nH+]1 ZINC000492866317 526752449 /nfs/dbraw/zinc/75/24/49/526752449.db2.gz PYBPYVAUDPPMDU-MVIFTORASA-N 1 2 233.271 0.313 20 30 BCEDLO C#CCC[C@@H](O)CNC(=O)C=Cc1c[nH]c[nH+]1 ZINC000492866316 526752551 /nfs/dbraw/zinc/75/25/51/526752551.db2.gz PYBPYVAUDPPMDU-ISALQUGTSA-N 1 2 233.271 0.313 20 30 BCEDLO C#CCC[C@H](O)CNC(=O)C=Cc1c[nH]c[nH+]1 ZINC000492866318 526753054 /nfs/dbraw/zinc/75/30/54/526753054.db2.gz PYBPYVAUDPPMDU-QRGHLMKCSA-N 1 2 233.271 0.313 20 30 BCEDLO C#CCN(CC#N)C(=O)/C=C/c1[nH+]ccn1CC ZINC000490996356 526869189 /nfs/dbraw/zinc/86/91/89/526869189.db2.gz NXFNQBOERAIUSK-AATRIKPKSA-N 1 2 242.282 0.902 20 30 BCEDLO C#CC[N@H+]1CCC[C@@H](S(C)(=O)=O)CC1 ZINC000491645401 526935911 /nfs/dbraw/zinc/93/59/11/526935911.db2.gz OLFZMDFRHZZJFU-SNVBAGLBSA-N 1 2 215.318 0.519 20 30 BCEDLO C#CC[N@@H+]1CCC[C@@H](S(C)(=O)=O)CC1 ZINC000491645401 526935919 /nfs/dbraw/zinc/93/59/19/526935919.db2.gz OLFZMDFRHZZJFU-SNVBAGLBSA-N 1 2 215.318 0.519 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)N2CC[C@H](C)C2)CC1 ZINC000491046591 526953385 /nfs/dbraw/zinc/95/33/85/526953385.db2.gz QRTSBUJBJMMSCK-LBPRGKRZSA-N 1 2 235.331 0.699 20 30 BCEDLO C#C[C@@H](C)N(C)c1cc(N2CCOCC2)[nH+]cn1 ZINC000491773464 527216828 /nfs/dbraw/zinc/21/68/28/527216828.db2.gz VFKMERMHAABOKR-LLVKDONJSA-N 1 2 246.314 0.771 20 30 BCEDLO C#C[C@@H](C)N(C)c1cc(N2CCOCC2)nc[nH+]1 ZINC000491773464 527216835 /nfs/dbraw/zinc/21/68/35/527216835.db2.gz VFKMERMHAABOKR-LLVKDONJSA-N 1 2 246.314 0.771 20 30 BCEDLO CC[N@H+](C[C@H](C)C#N)C[C@H]1CN(C)C(=O)O1 ZINC000496331894 528706033 /nfs/dbraw/zinc/70/60/33/528706033.db2.gz VLGXQMXBCSHVGM-NXEZZACHSA-N 1 2 225.292 0.919 20 30 BCEDLO CC[N@@H+](C[C@H](C)C#N)C[C@H]1CN(C)C(=O)O1 ZINC000496331894 528706037 /nfs/dbraw/zinc/70/60/37/528706037.db2.gz VLGXQMXBCSHVGM-NXEZZACHSA-N 1 2 225.292 0.919 20 30 BCEDLO CC1(C#N)CN(C(=O)/C=C/c2[nH]cc[nH+]2)C1 ZINC000493662608 528842985 /nfs/dbraw/zinc/84/29/85/528842985.db2.gz XBHXERDZMDAUEO-NSCUHMNNSA-N 1 2 216.244 0.795 20 30 BCEDLO CC[C@@H](C(=O)NCC#N)[N@@H+]1CCO[C@H](CC)C1 ZINC000330443447 535404783 /nfs/dbraw/zinc/40/47/83/535404783.db2.gz FXMNRRZEYVSVLK-MNOVXSKESA-N 1 2 239.319 0.516 20 30 BCEDLO CC[C@@H](C(=O)NCC#N)[N@H+]1CCO[C@H](CC)C1 ZINC000330443447 535404786 /nfs/dbraw/zinc/40/47/86/535404786.db2.gz FXMNRRZEYVSVLK-MNOVXSKESA-N 1 2 239.319 0.516 20 30 BCEDLO CN1CC[C@@H]([N@H+](C)CC(C)(C)C#N)C1=O ZINC000336132663 536176914 /nfs/dbraw/zinc/17/69/14/536176914.db2.gz JBWLLVBQDAYQJP-SECBINFHSA-N 1 2 209.293 0.699 20 30 BCEDLO CN1CC[C@@H]([N@@H+](C)CC(C)(C)C#N)C1=O ZINC000336132663 536176917 /nfs/dbraw/zinc/17/69/17/536176917.db2.gz JBWLLVBQDAYQJP-SECBINFHSA-N 1 2 209.293 0.699 20 30 BCEDLO CN1CC[C@H]([N@H+](C)CC(C)(C)C#N)C1=O ZINC000336132664 536177294 /nfs/dbraw/zinc/17/72/94/536177294.db2.gz JBWLLVBQDAYQJP-VIFPVBQESA-N 1 2 209.293 0.699 20 30 BCEDLO CN1CC[C@H]([N@@H+](C)CC(C)(C)C#N)C1=O ZINC000336132664 536177298 /nfs/dbraw/zinc/17/72/98/536177298.db2.gz JBWLLVBQDAYQJP-VIFPVBQESA-N 1 2 209.293 0.699 20 30 BCEDLO CN1CC[C@@H]([NH+]2CCC(F)(C#N)CC2)C1=O ZINC000352447644 536451613 /nfs/dbraw/zinc/45/16/13/536451613.db2.gz COOTUDDKWAXKOY-SECBINFHSA-N 1 2 225.267 0.545 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+](C)Cc1cccnc1 ZINC000119068358 566351442 /nfs/dbraw/zinc/35/14/42/566351442.db2.gz YNXJVAOBARNZND-NSHDSACASA-N 1 2 231.299 0.651 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+](C)Cc1cccnc1 ZINC000119068358 566351448 /nfs/dbraw/zinc/35/14/48/566351448.db2.gz YNXJVAOBARNZND-NSHDSACASA-N 1 2 231.299 0.651 20 30 BCEDLO C#CC[NH+]1CCN(c2cnc(F)cn2)CC1 ZINC000853131086 588722048 /nfs/dbraw/zinc/72/20/48/588722048.db2.gz AGFVSLTYJOCEFU-UHFFFAOYSA-N 1 2 220.251 0.371 20 30 BCEDLO COCCN(C)N=Cc1c[nH+]c(C)n1C ZINC000853343494 588735634 /nfs/dbraw/zinc/73/56/34/588735634.db2.gz HCXBUBTUXQREDU-UHFFFAOYSA-N 1 2 210.281 0.641 20 30 BCEDLO Cc1[nH]c(CN=Nc2nc[nH]n2)[nH+]c1C ZINC000853346061 588735982 /nfs/dbraw/zinc/73/59/82/588735982.db2.gz QHHPFLREYAYIOH-UHFFFAOYSA-N 1 2 205.225 0.591 20 30 BCEDLO c1nc(N=NCc2c[nH+]c3n2CCC3)n[nH]1 ZINC000853346332 588736117 /nfs/dbraw/zinc/73/61/17/588736117.db2.gz XZCVGRBXHLDVGS-UHFFFAOYSA-N 1 2 217.236 0.393 20 30 BCEDLO Cn1nncc1NN=Cc1c[nH+]c2n1CCC2 ZINC000853352172 588737052 /nfs/dbraw/zinc/73/70/52/588737052.db2.gz KGQPWWCCVCMWIC-UHFFFAOYSA-N 1 2 231.263 0.404 20 30 BCEDLO Cc1[nH+]cc(CN=Nc2cnnn2C)n1C ZINC000853352268 588737133 /nfs/dbraw/zinc/73/71/33/588737133.db2.gz NXNBVHQOWXHOLH-UHFFFAOYSA-N 1 2 219.252 0.303 20 30 BCEDLO Cc1[nH+]cc(C=NNc2cnnn2C)n1C ZINC000853352268 588737134 /nfs/dbraw/zinc/73/71/34/588737134.db2.gz NXNBVHQOWXHOLH-UHFFFAOYSA-N 1 2 219.252 0.303 20 30 BCEDLO C[C@H](O)CN(C)N=Cc1c[nH+]c2n1CCC2 ZINC000853356695 588737795 /nfs/dbraw/zinc/73/77/95/588737795.db2.gz JKTOIHZTZFWJIR-VIFPVBQESA-N 1 2 222.292 0.476 20 30 BCEDLO C=CCN(CC(=O)OCC)Cc1[nH+]ccn1C ZINC000111364790 588746882 /nfs/dbraw/zinc/74/68/82/588746882.db2.gz XZOMQVKBYDBOLU-UHFFFAOYSA-N 1 2 237.303 0.971 20 30 BCEDLO C#CCOCCO[NH+]=C(N)Cc1cccnc1 ZINC000853678123 588755285 /nfs/dbraw/zinc/75/52/85/588755285.db2.gz BIHLMGLIGHCARG-UHFFFAOYSA-N 1 2 233.271 0.772 20 30 BCEDLO C#CCCO[NH+]=C(N)C1(OC)CCOCC1 ZINC000853742212 588760889 /nfs/dbraw/zinc/76/08/89/588760889.db2.gz FFLQVEZUCLPZEU-UHFFFAOYSA-N 1 2 226.276 0.704 20 30 BCEDLO N#Cc1ccc(C[N@@H+]2CCCNC(=O)C2)cc1 ZINC000112209604 588786086 /nfs/dbraw/zinc/78/60/86/588786086.db2.gz COTDUVXERYGPAX-UHFFFAOYSA-N 1 2 229.283 0.880 20 30 BCEDLO N#Cc1ccc(C[N@H+]2CCCNC(=O)C2)cc1 ZINC000112209604 588786087 /nfs/dbraw/zinc/78/60/87/588786087.db2.gz COTDUVXERYGPAX-UHFFFAOYSA-N 1 2 229.283 0.880 20 30 BCEDLO N#Cc1cccc(C[N@@H+]2CCCNC(=O)C2)c1 ZINC000112209523 588786097 /nfs/dbraw/zinc/78/60/97/588786097.db2.gz ABXMFOVMCUYLEF-UHFFFAOYSA-N 1 2 229.283 0.880 20 30 BCEDLO N#Cc1cccc(C[N@H+]2CCCNC(=O)C2)c1 ZINC000112209523 588786098 /nfs/dbraw/zinc/78/60/98/588786098.db2.gz ABXMFOVMCUYLEF-UHFFFAOYSA-N 1 2 229.283 0.880 20 30 BCEDLO N#Cc1ccccc1C[N@@H+]1CCCNC(=O)C1 ZINC000112209547 588786113 /nfs/dbraw/zinc/78/61/13/588786113.db2.gz RBKVEZJDQCQIRM-UHFFFAOYSA-N 1 2 229.283 0.880 20 30 BCEDLO N#Cc1ccccc1C[N@H+]1CCCNC(=O)C1 ZINC000112209547 588786114 /nfs/dbraw/zinc/78/61/14/588786114.db2.gz RBKVEZJDQCQIRM-UHFFFAOYSA-N 1 2 229.283 0.880 20 30 BCEDLO C#CC[C@@H](CO)NC(=O)C[C@@H](C)n1cc[nH+]c1 ZINC000854550112 588793505 /nfs/dbraw/zinc/79/35/05/588793505.db2.gz OUMCVMYKDQQSIQ-MNOVXSKESA-N 1 2 235.287 0.335 20 30 BCEDLO C=C[C@@H]1OCC[C@H]1NC(=O)Cc1[nH]cc[nH+]1 ZINC000854824553 588812213 /nfs/dbraw/zinc/81/22/13/588812213.db2.gz YPXPCJRFIXCQSG-BDAKNGLRSA-N 1 2 221.260 0.412 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)c2ccc[nH]c2=O)CC1 ZINC000112920368 588820649 /nfs/dbraw/zinc/82/06/49/588820649.db2.gz ZKPYTWMXUTUHJR-UHFFFAOYSA-N 1 2 245.282 0.178 20 30 BCEDLO CC#CC(=O)NCC[N@@H+]1C[C@@H](C)OC[C@@H]1C ZINC000855406161 588831660 /nfs/dbraw/zinc/83/16/60/588831660.db2.gz CKWDRCBPVFPQSV-WDEREUQCSA-N 1 2 224.304 0.235 20 30 BCEDLO CC#CC(=O)NCC[N@H+]1C[C@@H](C)OC[C@@H]1C ZINC000855406161 588831661 /nfs/dbraw/zinc/83/16/61/588831661.db2.gz CKWDRCBPVFPQSV-WDEREUQCSA-N 1 2 224.304 0.235 20 30 BCEDLO O=C(Cn1cc[nH+]c1)NCC#C[C@@H]1CCCCO1 ZINC000891117358 582612336 /nfs/dbraw/zinc/61/23/36/582612336.db2.gz UYZHBDDEEKIGHX-LBPRGKRZSA-N 1 2 247.298 0.572 20 30 BCEDLO C=C(C)CONC(=O)N1CCn2c[nH+]cc2C1 ZINC000845612856 582616000 /nfs/dbraw/zinc/61/60/00/582616000.db2.gz PSBSBPZLHUXKMW-UHFFFAOYSA-N 1 2 236.275 0.916 20 30 BCEDLO C=CC(C)(C)NC(=O)/C=C/C[NH+]1CCOCC1 ZINC000891267847 582647485 /nfs/dbraw/zinc/64/74/85/582647485.db2.gz DSYWFBAQWIOSTE-AATRIKPKSA-N 1 2 238.331 0.956 20 30 BCEDLO C=CC(C)(C)NC(=O)/C=C\C[NH+]1CCOCC1 ZINC000891267849 582647855 /nfs/dbraw/zinc/64/78/55/582647855.db2.gz DSYWFBAQWIOSTE-WAYWQWQTSA-N 1 2 238.331 0.956 20 30 BCEDLO Cc1cc(N)nc(N(C)C[C@@H](C)C#N)[nH+]1 ZINC000891824037 582726529 /nfs/dbraw/zinc/72/65/29/582726529.db2.gz LEFZRQJYHCUTTK-ZETCQYMHSA-N 1 2 205.265 0.963 20 30 BCEDLO C[N@@H+]1CCO[C@H](CNC(=O)N[C@@H]2CC2(C)C)C1 ZINC000329117273 582839314 /nfs/dbraw/zinc/83/93/14/582839314.db2.gz UJULQZLRWKVEOP-NXEZZACHSA-N 1 2 241.335 0.619 20 30 BCEDLO C[N@H+]1CCO[C@H](CNC(=O)N[C@@H]2CC2(C)C)C1 ZINC000329117273 582839317 /nfs/dbraw/zinc/83/93/17/582839317.db2.gz UJULQZLRWKVEOP-NXEZZACHSA-N 1 2 241.335 0.619 20 30 BCEDLO C#CCNC(=O)NCC[N@H+]1C[C@@H](C)OC[C@H]1C ZINC000849226541 582844302 /nfs/dbraw/zinc/84/43/02/582844302.db2.gz UTMKWQOAXBEDEO-GHMZBOCLSA-N 1 2 239.319 0.028 20 30 BCEDLO C#CCNC(=O)NCC[N@@H+]1C[C@@H](C)OC[C@H]1C ZINC000849226541 582844304 /nfs/dbraw/zinc/84/43/04/582844304.db2.gz UTMKWQOAXBEDEO-GHMZBOCLSA-N 1 2 239.319 0.028 20 30 BCEDLO C=CCCONC(=O)CC[NH+]1CCOCC1 ZINC000856031452 588856637 /nfs/dbraw/zinc/85/66/37/588856637.db2.gz POBAWJOFOLLBFE-UHFFFAOYSA-N 1 2 228.292 0.333 20 30 BCEDLO C=CCCONC(=O)Cc1c[nH+]cn1C ZINC000856033671 588857161 /nfs/dbraw/zinc/85/71/61/588857161.db2.gz MXCXEJHKICGQDF-UHFFFAOYSA-N 1 2 209.249 0.587 20 30 BCEDLO C#C[C@H](NC(=O)c1c[nH+]c(C)[nH]1)C1CCOCC1 ZINC000856109042 588860618 /nfs/dbraw/zinc/86/06/18/588860618.db2.gz MXFUUXVXTVMLIZ-NSHDSACASA-N 1 2 247.298 0.876 20 30 BCEDLO C#CCOCCC(=O)N[C@@H](C)c1[nH+]ccn1C ZINC000856279213 588866815 /nfs/dbraw/zinc/86/68/15/588866815.db2.gz CNLSDLKWVYKZFU-JTQLQIEISA-N 1 2 235.287 0.637 20 30 BCEDLO C#CCO[C@@H](C)C(=O)N[C@H](C)c1[nH+]ccn1C ZINC000856282669 588867250 /nfs/dbraw/zinc/86/72/50/588867250.db2.gz YJGIMPIQWYLBOR-ZJUUUORDSA-N 1 2 235.287 0.636 20 30 BCEDLO C#CCSCC(=O)N[C@H](C)c1[nH+]ccn1C ZINC000893045379 583036744 /nfs/dbraw/zinc/03/67/44/583036744.db2.gz UOSNWJZNUBLPSA-SECBINFHSA-N 1 2 237.328 0.964 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)c2cnn(CC)c2)CC1 ZINC000114378935 588874683 /nfs/dbraw/zinc/87/46/83/588874683.db2.gz NIZGPBNTABSNPJ-UHFFFAOYSA-N 1 2 246.314 0.294 20 30 BCEDLO C#C[C@](C)(CC)NC(=O)[C@@H]1C[N@H+](C)CCO1 ZINC000854698304 583091290 /nfs/dbraw/zinc/09/12/90/583091290.db2.gz XBNMYCUXZRANGB-CMPLNLGQSA-N 1 2 224.304 0.235 20 30 BCEDLO C#C[C@](C)(CC)NC(=O)[C@@H]1C[N@@H+](C)CCO1 ZINC000854698304 583091291 /nfs/dbraw/zinc/09/12/91/583091291.db2.gz XBNMYCUXZRANGB-CMPLNLGQSA-N 1 2 224.304 0.235 20 30 BCEDLO C=C[C@H](O)C(=O)OCCCn1cc[nH+]c1 ZINC000814549034 583359765 /nfs/dbraw/zinc/35/97/65/583359765.db2.gz ARSZERWGQBZXJT-VIFPVBQESA-N 1 2 210.233 0.363 20 30 BCEDLO C=CC[C@@H]([NH2+][C@H](CCO)C1CC1)C(=O)OC ZINC000878419148 583373651 /nfs/dbraw/zinc/37/36/51/583373651.db2.gz FLTANFWCNJWKEV-GHMZBOCLSA-N 1 2 227.304 0.855 20 30 BCEDLO CN(C)c1ncc(C=[NH+]NCC(F)F)cn1 ZINC000814853878 583377343 /nfs/dbraw/zinc/37/73/43/583377343.db2.gz YYPIMZZGSGERSQ-UHFFFAOYSA-N 1 2 229.234 0.731 20 30 BCEDLO CN(C)c1cc(N2CC[C@](O)(CC#N)C2)nc[nH+]1 ZINC000894348774 583432018 /nfs/dbraw/zinc/43/20/18/583432018.db2.gz CMGKIHBIQWAFBD-GFCCVEGCSA-N 1 2 247.302 0.397 20 30 BCEDLO CN(C)c1cc(N2CC[C@](O)(CC#N)C2)[nH+]cn1 ZINC000894348774 583432021 /nfs/dbraw/zinc/43/20/21/583432021.db2.gz CMGKIHBIQWAFBD-GFCCVEGCSA-N 1 2 247.302 0.397 20 30 BCEDLO CC#CC[C@@H](CO)Nc1cc(N(C)C)nc[nH+]1 ZINC000894366790 583439219 /nfs/dbraw/zinc/43/92/19/583439219.db2.gz OQFAHYNKTLUHNI-JTQLQIEISA-N 1 2 234.303 0.729 20 30 BCEDLO CC#CC[C@@H](CO)Nc1cc(N(C)C)[nH+]cn1 ZINC000894366790 583439221 /nfs/dbraw/zinc/43/92/21/583439221.db2.gz OQFAHYNKTLUHNI-JTQLQIEISA-N 1 2 234.303 0.729 20 30 BCEDLO C=CCOC[C@H](NCc1c[nH+]c[nH]1)C(=O)OC ZINC000894642790 583499182 /nfs/dbraw/zinc/49/91/82/583499182.db2.gz NOYZXRUJIWJYRX-JTQLQIEISA-N 1 2 239.275 0.244 20 30 BCEDLO C=CCOC[C@H](NCc1c[nH]c[nH+]1)C(=O)OC ZINC000894642790 583499185 /nfs/dbraw/zinc/49/91/85/583499185.db2.gz NOYZXRUJIWJYRX-JTQLQIEISA-N 1 2 239.275 0.244 20 30 BCEDLO CCc1nocc1C[NH2+][C@H]1CCCN(O)C1=O ZINC000895159143 583608301 /nfs/dbraw/zinc/60/83/01/583608301.db2.gz SYKJXYCXBGAUAQ-JTQLQIEISA-N 1 2 239.275 0.707 20 30 BCEDLO C=CCONC(=O)NCC[N@@H+]1CCO[C@@H](C)C1 ZINC000895249452 583632038 /nfs/dbraw/zinc/63/20/38/583632038.db2.gz SYKOKTGNTYLTGH-JTQLQIEISA-N 1 2 243.307 0.124 20 30 BCEDLO C=CCONC(=O)NCC[N@H+]1CCO[C@@H](C)C1 ZINC000895249452 583632040 /nfs/dbraw/zinc/63/20/40/583632040.db2.gz SYKOKTGNTYLTGH-JTQLQIEISA-N 1 2 243.307 0.124 20 30 BCEDLO C#CCC(C)(C)C(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000857885976 588921176 /nfs/dbraw/zinc/92/11/76/588921176.db2.gz CBWRSRUCYRHAEQ-JTQLQIEISA-N 1 2 231.299 0.974 20 30 BCEDLO C=C(C)C[C@@H]([NH2+][C@H](C)CCO)C(=O)OC ZINC000895755066 583720432 /nfs/dbraw/zinc/72/04/32/583720432.db2.gz WGAOHEJQDBZFKV-NXEZZACHSA-N 1 2 215.293 0.855 20 30 BCEDLO N#C[C@H]1CCC[C@H]([NH2+][C@H]2CCOC2=O)C1 ZINC000895805014 583732152 /nfs/dbraw/zinc/73/21/52/583732152.db2.gz YURQSCBRGBSERU-GUBZILKMSA-N 1 2 208.261 0.974 20 30 BCEDLO C=C[C@@](C)(O)C(=O)N[C@@H]1CCn2c[nH+]cc21 ZINC000857977834 588927035 /nfs/dbraw/zinc/92/70/35/588927035.db2.gz ZYGQNJKJWJPOIB-LDYMZIIASA-N 1 2 221.260 0.381 20 30 BCEDLO N#Cc1ccc(C(=O)N[C@H]2CCn3c[nH+]cc32)[nH]1 ZINC000857979483 588927611 /nfs/dbraw/zinc/92/76/11/588927611.db2.gz CBZAAMXDKWJZIV-VIFPVBQESA-N 1 2 241.254 0.958 20 30 BCEDLO N#Cc1cc(C(=O)N[C@H]2CCn3c[nH+]cc32)c[nH]1 ZINC000857981604 588928317 /nfs/dbraw/zinc/92/83/17/588928317.db2.gz HNNAHKUHPZCNSX-JTQLQIEISA-N 1 2 241.254 0.958 20 30 BCEDLO C#CCCNC(=O)c1cc([C@H]2CCC[N@H+]2C)n[nH]1 ZINC000896347633 583795381 /nfs/dbraw/zinc/79/53/81/583795381.db2.gz RFSGBVPTVZXAPZ-GFCCVEGCSA-N 1 2 246.314 0.930 20 30 BCEDLO C#CCCNC(=O)c1cc([C@H]2CCC[N@@H+]2C)n[nH]1 ZINC000896347633 583795382 /nfs/dbraw/zinc/79/53/82/583795382.db2.gz RFSGBVPTVZXAPZ-GFCCVEGCSA-N 1 2 246.314 0.930 20 30 BCEDLO C#CCCNC(=O)c1cc([C@H]2CCC[N@H+]2C)[nH]n1 ZINC000896347633 583795383 /nfs/dbraw/zinc/79/53/83/583795383.db2.gz RFSGBVPTVZXAPZ-GFCCVEGCSA-N 1 2 246.314 0.930 20 30 BCEDLO C#CCCNC(=O)c1cc([C@H]2CCC[N@@H+]2C)[nH]n1 ZINC000896347633 583795384 /nfs/dbraw/zinc/79/53/84/583795384.db2.gz RFSGBVPTVZXAPZ-GFCCVEGCSA-N 1 2 246.314 0.930 20 30 BCEDLO C=CCOCC(=O)NCc1[nH]c(C)c(C)[nH+]1 ZINC000896921091 583857029 /nfs/dbraw/zinc/85/70/29/583857029.db2.gz ZRKZMIKBTWFZIA-UHFFFAOYSA-N 1 2 223.276 0.845 20 30 BCEDLO Cc1cc(N[C@H]2CC[C@@H](O)[C@@H](O)C2)c(C#N)c[nH+]1 ZINC000896971532 583866646 /nfs/dbraw/zinc/86/66/46/583866646.db2.gz SBNAHOGDTITVPA-UHTWSYAYSA-N 1 2 247.298 0.370 20 30 BCEDLO C#CCNC(=O)N1CCC[C@@H](n2cc[nH+]c2)C1 ZINC000728740776 583906458 /nfs/dbraw/zinc/90/64/58/583906458.db2.gz HIHLBUWEWTZZEK-LLVKDONJSA-N 1 2 232.287 0.863 20 30 BCEDLO C[C@@H](C#N)CN(C(=O)[C@@H](O)c1c[nH+]c[nH]1)C1CC1 ZINC000866947740 583966004 /nfs/dbraw/zinc/96/60/04/583966004.db2.gz SIPDMZUFXUQKMU-KWQFWETISA-N 1 2 248.286 0.594 20 30 BCEDLO C#CCSCC(=O)N[C@@H]1CCc2c[nH+]cn2C1 ZINC000897731192 584046003 /nfs/dbraw/zinc/04/60/03/584046003.db2.gz XFFZLCDCKOFPDL-SNVBAGLBSA-N 1 2 249.339 0.681 20 30 BCEDLO C=CCCn1cc(C[NH2+][C@]2(C)CCNC2=O)nn1 ZINC000897870102 584056031 /nfs/dbraw/zinc/05/60/31/584056031.db2.gz XLPVAASVEINFQM-GFCCVEGCSA-N 1 2 249.318 0.222 20 30 BCEDLO C#CC1(O)CN(Cc2c(C)cc[nH+]c2N)C1 ZINC000898145285 584086131 /nfs/dbraw/zinc/08/61/31/584086131.db2.gz WFORKGYJGZZCLM-UHFFFAOYSA-N 1 2 217.272 0.152 20 30 BCEDLO C#CC1(O)CN(Cc2[nH+]ccn2C2CC2)C1 ZINC000898147038 584086884 /nfs/dbraw/zinc/08/68/84/584086884.db2.gz KRZGETGUXPJITB-UHFFFAOYSA-N 1 2 217.272 0.398 20 30 BCEDLO Cn1c[nH+]c(CNC(=O)N2CC[C@@](C)(C#N)C2)c1 ZINC000898615574 584147046 /nfs/dbraw/zinc/14/70/46/584147046.db2.gz IVODURIFUAPSCF-LBPRGKRZSA-N 1 2 247.302 0.865 20 30 BCEDLO C=C(C)CNC(=O)NCc1cn(C)c[nH+]1 ZINC000898620386 584147550 /nfs/dbraw/zinc/14/75/50/584147550.db2.gz LQJZKLUKIZIJGP-UHFFFAOYSA-N 1 2 208.265 0.795 20 30 BCEDLO C=C1CN(C(=O)[C@@H]2CCc3c[nH+]cn3C2)C1 ZINC000898704606 584152991 /nfs/dbraw/zinc/15/29/91/584152991.db2.gz XOPOUMJVLMOLRJ-SNVBAGLBSA-N 1 2 217.272 0.844 20 30 BCEDLO C=C1CN(C(=O)[C@@H](C)[NH+]2CCN(C)CC2)C1 ZINC000898694539 584154061 /nfs/dbraw/zinc/15/40/61/584154061.db2.gz ITCBEFJITJBEAO-LLVKDONJSA-N 1 2 223.320 0.021 20 30 BCEDLO C=C(C)C[C@H](CO)NC(=O)[C@@H]1C[C@H]1c1c[nH+]c[nH]1 ZINC000899234590 584186292 /nfs/dbraw/zinc/18/62/92/584186292.db2.gz LZAZNBKDAUBQDE-GMTAPVOTSA-N 1 2 249.314 0.957 20 30 BCEDLO C=C(C)C[C@H](CO)NC(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1 ZINC000899234590 584186295 /nfs/dbraw/zinc/18/62/95/584186295.db2.gz LZAZNBKDAUBQDE-GMTAPVOTSA-N 1 2 249.314 0.957 20 30 BCEDLO C=C1C[NH+](C[C@@H](O)CC2(C#N)CCOCC2)C1 ZINC000899900251 584248677 /nfs/dbraw/zinc/24/86/77/584248677.db2.gz MXKFOFYNFRMIJG-LBPRGKRZSA-N 1 2 236.315 0.930 20 30 BCEDLO C=C1C[NH+](C[C@@H](O)CC2(O)CCCC2)C1 ZINC000899900991 584250229 /nfs/dbraw/zinc/25/02/29/584250229.db2.gz ZYYDFBTWQIATHG-NSHDSACASA-N 1 2 211.305 0.914 20 30 BCEDLO C=C(CC[NH+](C)C)C(=O)NCc1cn[nH]c1C ZINC000900118650 584274973 /nfs/dbraw/zinc/27/49/73/584274973.db2.gz JHTQJHJIIWJYFT-UHFFFAOYSA-N 1 2 236.319 0.842 20 30 BCEDLO CC(C)[C@H](C#N)NC(=O)Cc1c[nH]c[nH+]1 ZINC000900632828 584334455 /nfs/dbraw/zinc/33/44/55/584334455.db2.gz CXVONINOZVTQLM-VIFPVBQESA-N 1 2 206.249 0.617 20 30 BCEDLO CC(C)[C@H](C#N)NC(=O)Cc1c[nH+]c[nH]1 ZINC000900632828 584334457 /nfs/dbraw/zinc/33/44/57/584334457.db2.gz CXVONINOZVTQLM-VIFPVBQESA-N 1 2 206.249 0.617 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@H](C)[C@@H](O)CC)CC1 ZINC000900689893 584342080 /nfs/dbraw/zinc/34/20/80/584342080.db2.gz MPKMUUMTJFWDTC-NEPJUHHUSA-N 1 2 238.331 0.171 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@@H](C)[C@@H](O)CC)CC1 ZINC000900689897 584342143 /nfs/dbraw/zinc/34/21/43/584342143.db2.gz MPKMUUMTJFWDTC-RYUDHWBXSA-N 1 2 238.331 0.171 20 30 BCEDLO C#Cc1cnc(NC[C@H]2COCC[N@H+]2C)nc1 ZINC000858770793 588976363 /nfs/dbraw/zinc/97/63/63/588976363.db2.gz OUNAAUCQJIWZKD-NSHDSACASA-N 1 2 232.287 0.200 20 30 BCEDLO C#Cc1cnc(NC[C@H]2COCC[N@@H+]2C)nc1 ZINC000858770793 588976364 /nfs/dbraw/zinc/97/63/64/588976364.db2.gz OUNAAUCQJIWZKD-NSHDSACASA-N 1 2 232.287 0.200 20 30 BCEDLO C/C(=C\C(=O)NC1(C#N)CC1)C[NH+]1CCOCC1 ZINC000900723442 584344818 /nfs/dbraw/zinc/34/48/18/584344818.db2.gz PPMHZJLPUATQTR-DHZHZOJOSA-N 1 2 249.314 0.437 20 30 BCEDLO COC[C@@](C)(C#N)NC(=O)CNc1cccc[nH+]1 ZINC000901050785 584379479 /nfs/dbraw/zinc/37/94/79/584379479.db2.gz FGEYCYQCRCQYOS-GFCCVEGCSA-N 1 2 248.286 0.538 20 30 BCEDLO C#CC[C@@H](COC)Nc1nc(N(C)C)nc(C)[nH+]1 ZINC000858859975 588979785 /nfs/dbraw/zinc/97/97/85/588979785.db2.gz GPCSJTDKRLICCF-JTQLQIEISA-N 1 2 249.318 0.696 20 30 BCEDLO C#CC[C@@H](COC)Nc1nc(C)[nH+]c(N(C)C)n1 ZINC000858859975 588979787 /nfs/dbraw/zinc/97/97/87/588979787.db2.gz GPCSJTDKRLICCF-JTQLQIEISA-N 1 2 249.318 0.696 20 30 BCEDLO Cc1cc(C=NNCC(N)=O)c2c([nH+]1)CCCC2 ZINC000901218110 584402407 /nfs/dbraw/zinc/40/24/07/584402407.db2.gz XEZVKBHKCRFGDU-UHFFFAOYSA-N 1 2 246.314 0.678 20 30 BCEDLO CC(=[NH+]N[C@@H]1CCSC1)c1c[nH]c(N)n1 ZINC000901238294 584405743 /nfs/dbraw/zinc/40/57/43/584405743.db2.gz BBXYTVIPRVQRAZ-SSDOTTSWSA-N 1 2 225.321 0.811 20 30 BCEDLO C#CCCOC(=O)NCCn1cc[nH+]c1 ZINC000858880976 588981381 /nfs/dbraw/zinc/98/13/81/588981381.db2.gz IGRWXBDTDUVBER-UHFFFAOYSA-N 1 2 207.233 0.633 20 30 BCEDLO C=CC[C@H]([NH2+]CC[C@H]1CNC(=O)C1)C(=O)OC ZINC000901594446 584465619 /nfs/dbraw/zinc/46/56/19/584465619.db2.gz AXZSIHCJIBRYLW-ZJUUUORDSA-N 1 2 240.303 0.220 20 30 BCEDLO C=CC[C@H]([NH2+]CCO[C@@H]1CCOC1)C(=O)OC ZINC000901615864 584469907 /nfs/dbraw/zinc/46/99/07/584469907.db2.gz JLZHLASMPDWXLJ-MNOVXSKESA-N 1 2 243.303 0.499 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)CN1C(=O)[C@@H]2C[C@]2(C(C)C)C1=O ZINC000902243134 584545711 /nfs/dbraw/zinc/54/57/11/584545711.db2.gz IJZUHXUSTKLZFU-COPLHBTASA-N 1 2 248.326 0.929 20 30 BCEDLO C#C[C@H](C)[N@H+](C)CN1C(=O)[C@@H]2C[C@]2(C(C)C)C1=O ZINC000902243134 584545712 /nfs/dbraw/zinc/54/57/12/584545712.db2.gz IJZUHXUSTKLZFU-COPLHBTASA-N 1 2 248.326 0.929 20 30 BCEDLO C=CC[N@H+](CN1C[C@@H]2C[C@@H]2C1=O)[C@H](C)COC ZINC000902312246 584555025 /nfs/dbraw/zinc/55/50/25/584555025.db2.gz KEUKHBOTSMDNMQ-WOPDTQHZSA-N 1 2 238.331 0.945 20 30 BCEDLO C=CC[N@@H+](CN1C[C@@H]2C[C@@H]2C1=O)[C@H](C)COC ZINC000902312246 584555027 /nfs/dbraw/zinc/55/50/27/584555027.db2.gz KEUKHBOTSMDNMQ-WOPDTQHZSA-N 1 2 238.331 0.945 20 30 BCEDLO C#CCCOC(=O)N[C@@H]1CCn2cc[nH+]c2C1 ZINC000859116200 589004030 /nfs/dbraw/zinc/00/40/30/589004030.db2.gz DLWSWOGEUQYLTA-SNVBAGLBSA-N 1 2 233.271 0.947 20 30 BCEDLO C#CCCOC(=O)NCC[N@@H+]1CCO[C@H](C)C1 ZINC000859121012 589005649 /nfs/dbraw/zinc/00/56/49/589005649.db2.gz PPDVEHTYWKJYIF-LLVKDONJSA-N 1 2 240.303 0.457 20 30 BCEDLO C#CCCOC(=O)NCC[N@H+]1CCO[C@H](C)C1 ZINC000859121012 589005651 /nfs/dbraw/zinc/00/56/51/589005651.db2.gz PPDVEHTYWKJYIF-LLVKDONJSA-N 1 2 240.303 0.457 20 30 BCEDLO N#CC1(NC(=O)C[N@H+]2CCC[C@@H](F)C2)CCC1 ZINC000902992941 584711017 /nfs/dbraw/zinc/71/10/17/584711017.db2.gz OHVOJXXBKNXTLI-SNVBAGLBSA-N 1 2 239.294 0.983 20 30 BCEDLO N#CC1(NC(=O)C[N@@H+]2CCC[C@@H](F)C2)CCC1 ZINC000902992941 584711018 /nfs/dbraw/zinc/71/10/18/584711018.db2.gz OHVOJXXBKNXTLI-SNVBAGLBSA-N 1 2 239.294 0.983 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCC[C@@H](F)C1 ZINC000903001190 584715420 /nfs/dbraw/zinc/71/54/20/584715420.db2.gz MIGPKMFHJJTWCU-SECBINFHSA-N 1 2 200.257 0.723 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCC[C@@H](F)C1 ZINC000903001190 584715422 /nfs/dbraw/zinc/71/54/22/584715422.db2.gz MIGPKMFHJJTWCU-SECBINFHSA-N 1 2 200.257 0.723 20 30 BCEDLO C=CCNC(=O)NC(=O)C[N@H+]1CCC[C@@H](F)C1 ZINC000903002582 584716472 /nfs/dbraw/zinc/71/64/72/584716472.db2.gz DECMVUFETXFNLG-SECBINFHSA-N 1 2 243.282 0.432 20 30 BCEDLO C=CCNC(=O)NC(=O)C[N@@H+]1CCC[C@@H](F)C1 ZINC000903002582 584716474 /nfs/dbraw/zinc/71/64/74/584716474.db2.gz DECMVUFETXFNLG-SECBINFHSA-N 1 2 243.282 0.432 20 30 BCEDLO CCCCN(O)C(=O)[C@H]1C[N@H+](C)CCO1 ZINC000904210708 584848252 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/nfs/dbraw/zinc/95/14/68/584951468.db2.gz VOXVBXPNVIKETL-LLVKDONJSA-N 1 2 239.319 0.030 20 30 BCEDLO C#CCCNC(=O)NCC[N@@H+]1CCOC[C@H]1C ZINC000733650170 584951469 /nfs/dbraw/zinc/95/14/69/584951469.db2.gz VOXVBXPNVIKETL-LLVKDONJSA-N 1 2 239.319 0.030 20 30 BCEDLO COc1ncnc(N)c1C=[NH+]NC[C@@H](C)C#N ZINC000771107260 584999718 /nfs/dbraw/zinc/99/97/18/584999718.db2.gz LJPQPADEGVDZRA-ZETCQYMHSA-N 1 2 234.263 0.151 20 30 BCEDLO CCCN(CCC)C(=O)CO[NH+]=C(N)CCO ZINC000121334999 585054211 /nfs/dbraw/zinc/05/42/11/585054211.db2.gz YQWIZHFLNCIPLL-UHFFFAOYSA-N 1 2 245.323 0.306 20 30 BCEDLO CC(C)(C)C#CC(=O)OCC[NH+]1CCOCC1 ZINC000838371898 585055276 /nfs/dbraw/zinc/05/52/76/585055276.db2.gz AKFCPVWXUVNGGB-UHFFFAOYSA-N 1 2 239.315 0.911 20 30 BCEDLO C=CCONC(=O)NCC[N@H+]1CCOC[C@H]1C ZINC000838708117 585065846 /nfs/dbraw/zinc/06/58/46/585065846.db2.gz XTQOELLTVUHUOB-SNVBAGLBSA-N 1 2 243.307 0.124 20 30 BCEDLO C=CCONC(=O)NCC[N@@H+]1CCOC[C@H]1C ZINC000838708117 585065847 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/nfs/dbraw/zinc/27/37/66/585273766.db2.gz VWGCLOYYEXSNCS-UHFFFAOYSA-N 1 2 213.240 0.892 20 30 BCEDLO C#CC(=O)NCc1cn2c(cccc2C)[nH+]1 ZINC000754025134 585275663 /nfs/dbraw/zinc/27/56/63/585275663.db2.gz PPQBJAYJZIUSNZ-UHFFFAOYSA-N 1 2 213.240 0.892 20 30 BCEDLO C#CC(=O)NCc1cn2cccc(C)c2[nH+]1 ZINC000754021370 585275687 /nfs/dbraw/zinc/27/56/87/585275687.db2.gz QTZCYTLKXPPAIL-UHFFFAOYSA-N 1 2 213.240 0.892 20 30 BCEDLO Cc1[nH]c[nH+]c1CN=Nc1ncnc2[nH]cnc21 ZINC000755660161 585303659 /nfs/dbraw/zinc/30/36/59/585303659.db2.gz BPCSFQDCFQANDT-UHFFFAOYSA-N 1 2 242.246 0.830 20 30 BCEDLO C=C[C@@H](C)NC(=S)NCC[NH+]1CCOCC1 ZINC000756794663 585323098 /nfs/dbraw/zinc/32/30/98/585323098.db2.gz FFSCGMGJPJRGIX-SNVBAGLBSA-N 1 2 243.376 0.357 20 30 BCEDLO C#C[C@H]([NH2+][C@H](C)c1nnc(C)[nH]1)[C@H]1CCCO1 ZINC000839564293 585330270 /nfs/dbraw/zinc/33/02/70/585330270.db2.gz PTKHYKFMIBBRGV-DVVUODLYSA-N 1 2 234.303 0.945 20 30 BCEDLO C#CCNC(=S)NCc1ccc[nH+]c1N(C)C ZINC000758188326 585351402 /nfs/dbraw/zinc/35/14/02/585351402.db2.gz GOTWGWGICNOZOU-UHFFFAOYSA-N 1 2 248.355 0.745 20 30 BCEDLO C#CCC[NH+]1CCN(C(=O)c2cnco2)CC1 ZINC000758955085 585362952 /nfs/dbraw/zinc/36/29/52/585362952.db2.gz SSIVPRPJGQNOTN-UHFFFAOYSA-N 1 2 233.271 0.456 20 30 BCEDLO CCC[C@H]1C[N@H+](CC(=O)NCCC#N)CCO1 ZINC000759423556 585372648 /nfs/dbraw/zinc/37/26/48/585372648.db2.gz YLDSBEGVOREFCK-NSHDSACASA-N 1 2 239.319 0.517 20 30 BCEDLO CCC[C@H]1C[N@@H+](CC(=O)NCCC#N)CCO1 ZINC000759423556 585372649 /nfs/dbraw/zinc/37/26/49/585372649.db2.gz YLDSBEGVOREFCK-NSHDSACASA-N 1 2 239.319 0.517 20 30 BCEDLO Cc1cnc(C[NH+]2CCN(CCC#N)CC2)cn1 ZINC000760944618 585402292 /nfs/dbraw/zinc/40/22/92/585402292.db2.gz UAUIEDARHZCJEV-UHFFFAOYSA-N 1 2 245.330 0.816 20 30 BCEDLO C#CCC(C)(C)C(=O)OCC[NH+]1CCOCC1 ZINC000767645094 585523410 /nfs/dbraw/zinc/52/34/10/585523410.db2.gz UXRFNNJUVHEGNA-UHFFFAOYSA-N 1 2 239.315 0.911 20 30 BCEDLO CC#CCCOC(=O)[C@@H]1C[N@H+](CC)CCO1 ZINC000805473496 585625982 /nfs/dbraw/zinc/62/59/82/585625982.db2.gz VYDGKHPTUKGHII-NSHDSACASA-N 1 2 225.288 0.664 20 30 BCEDLO CC#CCCOC(=O)[C@@H]1C[N@@H+](CC)CCO1 ZINC000805473496 585625983 /nfs/dbraw/zinc/62/59/83/585625983.db2.gz VYDGKHPTUKGHII-NSHDSACASA-N 1 2 225.288 0.664 20 30 BCEDLO C#C[C@H](C)[NH2+][C@@H](C(N)=O)c1ccc(C#N)cc1 ZINC000774479648 585660253 /nfs/dbraw/zinc/66/02/53/585660253.db2.gz ROADBDAYIRJPDN-JOYOIKCWSA-N 1 2 227.267 0.696 20 30 BCEDLO CC#CC[N@H+](C)Cc1ccnc(N(C)C)n1 ZINC000775617769 585681673 /nfs/dbraw/zinc/68/16/73/585681673.db2.gz KDOSEKSUXJCTCY-UHFFFAOYSA-N 1 2 218.304 0.998 20 30 BCEDLO CC#CC[N@@H+](C)Cc1ccnc(N(C)C)n1 ZINC000775617769 585681674 /nfs/dbraw/zinc/68/16/74/585681674.db2.gz KDOSEKSUXJCTCY-UHFFFAOYSA-N 1 2 218.304 0.998 20 30 BCEDLO COc1ccc(O)c(/C=[NH+]/Cc2nnn(C)n2)c1 ZINC000775740969 585683777 /nfs/dbraw/zinc/68/37/77/585683777.db2.gz PMVAOHCXDBZINM-WUXMJOGZSA-N 1 2 247.258 0.543 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1nnnn1C1CC1)[C@@H]1CCCO1 ZINC000775791073 585684751 /nfs/dbraw/zinc/68/47/51/585684751.db2.gz KUNMHXWWGDTWPQ-MNOVXSKESA-N 1 2 247.302 0.278 20 30 BCEDLO C#CCCN1CC[NH+](CCC(=O)OCC)CC1 ZINC000776592740 585702417 /nfs/dbraw/zinc/70/24/17/585702417.db2.gz MKTYQZALCSXLTQ-UHFFFAOYSA-N 1 2 238.331 0.581 20 30 BCEDLO C[C@H]1CC[N@H+](CC(=O)NCCC#N)C[C@@H]1F ZINC000778239979 585728862 /nfs/dbraw/zinc/72/88/62/585728862.db2.gz WOVVQUKTOMYBGN-UWVGGRQHSA-N 1 2 227.283 0.696 20 30 BCEDLO C[C@H]1CC[N@@H+](CC(=O)NCCC#N)C[C@@H]1F ZINC000778239979 585728863 /nfs/dbraw/zinc/72/88/63/585728863.db2.gz WOVVQUKTOMYBGN-UWVGGRQHSA-N 1 2 227.283 0.696 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+]1CC[C@H](C)[C@H](F)C1 ZINC000778236637 585728933 /nfs/dbraw/zinc/72/89/33/585728933.db2.gz OMSCDXNWNLBNFF-GARJFASQSA-N 1 2 226.295 0.804 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+]1CC[C@H](C)[C@H](F)C1 ZINC000778236637 585728934 /nfs/dbraw/zinc/72/89/34/585728934.db2.gz OMSCDXNWNLBNFF-GARJFASQSA-N 1 2 226.295 0.804 20 30 BCEDLO C#CCNC(=O)C[N@H+]1CC[C@@H](C)[C@H](F)C1 ZINC000778237200 585729087 /nfs/dbraw/zinc/72/90/87/585729087.db2.gz LANWRRNZKPNYFA-NXEZZACHSA-N 1 2 212.268 0.416 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1CC[C@@H](C)[C@H](F)C1 ZINC000778237200 585729088 /nfs/dbraw/zinc/72/90/88/585729088.db2.gz LANWRRNZKPNYFA-NXEZZACHSA-N 1 2 212.268 0.416 20 30 BCEDLO COCC#CC[N@@H+]1CCC[C@@]12CCOC2=O ZINC000778249371 585729414 /nfs/dbraw/zinc/72/94/14/585729414.db2.gz JMYZJRNXWRUKGC-LBPRGKRZSA-N 1 2 223.272 0.418 20 30 BCEDLO COCC#CC[N@H+]1CCC[C@@]12CCOC2=O ZINC000778249371 585729415 /nfs/dbraw/zinc/72/94/15/585729415.db2.gz JMYZJRNXWRUKGC-LBPRGKRZSA-N 1 2 223.272 0.418 20 30 BCEDLO O=C1CN(CC/[NH+]=C/c2ccccc2O)CCN1 ZINC000781100899 585790341 /nfs/dbraw/zinc/79/03/41/585790341.db2.gz QGVOMSBWAZTGQY-NTEUORMPSA-N 1 2 247.298 0.243 20 30 BCEDLO Cc1cc(N[NH+]=Cc2cnc(N)nc2)ncn1 ZINC000781595202 585800246 /nfs/dbraw/zinc/80/02/46/585800246.db2.gz ZKBSMQGWDPOPOM-UHFFFAOYSA-N 1 2 229.247 0.603 20 30 BCEDLO CN(C)c1cc(Cn2cnc(C#N)n2)cc[nH+]1 ZINC000782112745 585807967 /nfs/dbraw/zinc/80/79/67/585807967.db2.gz SRQAWPORNWGQOA-UHFFFAOYSA-N 1 2 228.259 0.659 20 30 BCEDLO C#CCNC(=O)C[N@H+]1C[C@H](C)O[C@H](C)[C@H]1C ZINC000782618404 585822892 /nfs/dbraw/zinc/82/28/92/585822892.db2.gz BPUPMIXPUUMOIF-HBNTYKKESA-N 1 2 224.304 0.234 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1C[C@H](C)O[C@H](C)[C@H]1C ZINC000782618404 585822893 /nfs/dbraw/zinc/82/28/93/585822893.db2.gz BPUPMIXPUUMOIF-HBNTYKKESA-N 1 2 224.304 0.234 20 30 BCEDLO COC[C@@H](C)C[N@@H+]1CCN(C2CC2)[C@@H](C#N)C1 ZINC000783567364 585837236 /nfs/dbraw/zinc/83/72/36/585837236.db2.gz NRSHKFYNKDHRKU-AAEUAGOBSA-N 1 2 237.347 0.941 20 30 BCEDLO COC[C@@H](C)C[N@H+]1CCN(C2CC2)[C@@H](C#N)C1 ZINC000783567364 585837237 /nfs/dbraw/zinc/83/72/37/585837237.db2.gz NRSHKFYNKDHRKU-AAEUAGOBSA-N 1 2 237.347 0.941 20 30 BCEDLO COC[C@@H](C)C[N@@H+]1CCN(C2CC2)[C@H](C#N)C1 ZINC000783567368 585837304 /nfs/dbraw/zinc/83/73/04/585837304.db2.gz NRSHKFYNKDHRKU-WCQYABFASA-N 1 2 237.347 0.941 20 30 BCEDLO COC[C@@H](C)C[N@H+]1CCN(C2CC2)[C@H](C#N)C1 ZINC000783567368 585837305 /nfs/dbraw/zinc/83/73/05/585837305.db2.gz NRSHKFYNKDHRKU-WCQYABFASA-N 1 2 237.347 0.941 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NCC(=O)C1CC1 ZINC000783602540 585837987 /nfs/dbraw/zinc/83/79/87/585837987.db2.gz OTMZHTZJLAOSNZ-NSHDSACASA-N 1 2 234.299 0.179 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NCC(=O)C1CC1 ZINC000783602540 585837988 /nfs/dbraw/zinc/83/79/88/585837988.db2.gz OTMZHTZJLAOSNZ-NSHDSACASA-N 1 2 234.299 0.179 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@@H](F)C(C)C)CC1 ZINC000784411566 585859113 /nfs/dbraw/zinc/85/91/13/585859113.db2.gz WNZRIOFDFBNMML-NSHDSACASA-N 1 2 226.295 0.758 20 30 BCEDLO C#C[C@H]([NH2+]Cc1ncnn1CC)[C@@H]1CCCO1 ZINC000785815826 585881354 /nfs/dbraw/zinc/88/13/54/585881354.db2.gz SIDUREFPPASRQS-QWRGUYRKSA-N 1 2 234.303 0.568 20 30 BCEDLO C#CCOCCNC(=O)[C@H]1CCc2[nH+]ccn2C1 ZINC000787265837 585903831 /nfs/dbraw/zinc/90/38/31/585903831.db2.gz XEEXMDUPNPLAEA-NSHDSACASA-N 1 2 247.298 0.212 20 30 BCEDLO CC(=NNc1[nH+]ccn1C)c1cnn(C)c1 ZINC000790299917 585962642 /nfs/dbraw/zinc/96/26/42/585962642.db2.gz KCXYTWAIPOBSPA-UHFFFAOYSA-N 1 2 218.264 0.990 20 30 BCEDLO Cc1[nH]c[nH+]c1C=N[N-]c1[nH+]ccn1C ZINC000790305647 585963329 /nfs/dbraw/zinc/96/33/29/585963329.db2.gz LTKRKAILWWJXCL-UHFFFAOYSA-N 1 2 204.237 0.898 20 30 BCEDLO Cc1c(C[N@H+](C)CC(=O)NCCC#N)cnn1C ZINC000790444196 585965001 /nfs/dbraw/zinc/96/50/01/585965001.db2.gz ARJSUWBLDHWFKG-UHFFFAOYSA-N 1 2 249.318 0.190 20 30 BCEDLO Cc1c(C[N@@H+](C)CC(=O)NCCC#N)cnn1C ZINC000790444196 585965002 /nfs/dbraw/zinc/96/50/02/585965002.db2.gz ARJSUWBLDHWFKG-UHFFFAOYSA-N 1 2 249.318 0.190 20 30 BCEDLO C=C(CO)C(=O)Nc1c[nH+]ccc1OC ZINC000791343658 585978313 /nfs/dbraw/zinc/97/83/13/585978313.db2.gz IJDKMCADKZDYDM-UHFFFAOYSA-N 1 2 208.217 0.577 20 30 BCEDLO C=C(CO)C(=O)NCc1ccn2cc[nH+]c2c1 ZINC000791384573 585979769 /nfs/dbraw/zinc/97/97/69/585979769.db2.gz JMOUWSMVUAQYGB-UHFFFAOYSA-N 1 2 231.255 0.499 20 30 BCEDLO O=C1C[N@H+](CC#Cc2ccccc2)CCCN1 ZINC000792217317 585998131 /nfs/dbraw/zinc/99/81/31/585998131.db2.gz AEGPCRNQDOBDHF-UHFFFAOYSA-N 1 2 228.295 0.860 20 30 BCEDLO O=C1C[N@@H+](CC#Cc2ccccc2)CCCN1 ZINC000792217317 585998132 /nfs/dbraw/zinc/99/81/32/585998132.db2.gz AEGPCRNQDOBDHF-UHFFFAOYSA-N 1 2 228.295 0.860 20 30 BCEDLO C=C(C)[C@H](CO)[NH2+][C@@H](C)c1nnnn1C1CC1 ZINC000792476911 586000946 /nfs/dbraw/zinc/00/09/46/586000946.db2.gz TVJLBJQGXHLJHH-WPRPVWTQSA-N 1 2 237.307 0.596 20 30 BCEDLO C#C[C@H](NC(=O)CCc1c[nH+]c[nH]1)[C@H]1CCCO1 ZINC000793855886 586027895 /nfs/dbraw/zinc/02/78/95/586027895.db2.gz MJFOJYSNTDKVOE-NWDGAFQWSA-N 1 2 247.298 0.639 20 30 BCEDLO C#C[C@H](NC(=O)CCc1c[nH]c[nH+]1)[C@H]1CCCO1 ZINC000793855886 586027896 /nfs/dbraw/zinc/02/78/96/586027896.db2.gz MJFOJYSNTDKVOE-NWDGAFQWSA-N 1 2 247.298 0.639 20 30 BCEDLO COc1cc(C)nc(N=NCc2cn(C)c[nH+]2)n1 ZINC000794513018 586041100 /nfs/dbraw/zinc/04/11/00/586041100.db2.gz DSIFYFLSVCCIED-UHFFFAOYSA-N 1 2 246.274 0.973 20 30 BCEDLO C[C@@H](C#N)OCC[N@@H+]1CC[S@@](=O)CC1(C)C ZINC000794567284 586044164 /nfs/dbraw/zinc/04/41/64/586044164.db2.gz ITIIGUPFHNHDEE-MGPLVRAMSA-N 1 2 244.360 0.758 20 30 BCEDLO C[C@@H](C#N)OCC[N@H+]1CC[S@@](=O)CC1(C)C ZINC000794567284 586044165 /nfs/dbraw/zinc/04/41/65/586044165.db2.gz ITIIGUPFHNHDEE-MGPLVRAMSA-N 1 2 244.360 0.758 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1CCC[C@@H]1c1cc[nH]n1 ZINC000794586272 586045333 /nfs/dbraw/zinc/04/53/33/586045333.db2.gz RXKSFSXANCSGAR-LLVKDONJSA-N 1 2 232.287 0.296 20 30 BCEDLO C#CCNC(=O)C[N@H+]1CCC[C@@H]1c1cc[nH]n1 ZINC000794586272 586045334 /nfs/dbraw/zinc/04/53/34/586045334.db2.gz RXKSFSXANCSGAR-LLVKDONJSA-N 1 2 232.287 0.296 20 30 BCEDLO COCC#CC[N@H+](C)[C@@H]1CC(C)(C)OC1=O ZINC000795709862 586091312 /nfs/dbraw/zinc/09/13/12/586091312.db2.gz KTTZGGDIJVMYKZ-SNVBAGLBSA-N 1 2 225.288 0.662 20 30 BCEDLO COCC#CC[N@@H+](C)[C@@H]1CC(C)(C)OC1=O ZINC000795709862 586091313 /nfs/dbraw/zinc/09/13/13/586091313.db2.gz KTTZGGDIJVMYKZ-SNVBAGLBSA-N 1 2 225.288 0.662 20 30 BCEDLO N#CCNC(=O)C[NH+]1CCC(F)(F)CC1 ZINC000796548311 586106973 /nfs/dbraw/zinc/10/69/73/586106973.db2.gz CRHIAFCWXFCMTD-UHFFFAOYSA-N 1 2 217.219 0.357 20 30 BCEDLO C[C@@]1(C#N)CCC[N@@H+]([C@H]2CCC(=O)NC2=O)C1 ZINC000799164216 586163249 /nfs/dbraw/zinc/16/32/49/586163249.db2.gz ZUPFETBMNYGKKC-CABZTGNLSA-N 1 2 235.287 0.417 20 30 BCEDLO C[C@@]1(C#N)CCC[N@H+]([C@H]2CCC(=O)NC2=O)C1 ZINC000799164216 586163251 /nfs/dbraw/zinc/16/32/51/586163251.db2.gz ZUPFETBMNYGKKC-CABZTGNLSA-N 1 2 235.287 0.417 20 30 BCEDLO C#CCNC(=O)C[N@H+](CC(=O)OC)[C@@H](C)CC ZINC000799169297 586164659 /nfs/dbraw/zinc/16/46/59/586164659.db2.gz FEEUHGVXRBMINT-JTQLQIEISA-N 1 2 240.303 0.009 20 30 BCEDLO C#CCNC(=O)C[N@@H+](CC(=O)OC)[C@@H](C)CC ZINC000799169297 586164660 /nfs/dbraw/zinc/16/46/60/586164660.db2.gz FEEUHGVXRBMINT-JTQLQIEISA-N 1 2 240.303 0.009 20 30 BCEDLO C#CCC[C@@H](O)CNC(=O)Nc1cc[nH+]c(C)c1 ZINC000799223931 586167842 /nfs/dbraw/zinc/16/78/42/586167842.db2.gz MJNAJZRWBVYFGM-GFCCVEGCSA-N 1 2 247.298 0.708 20 30 BCEDLO CC(C)C[NH2+]NC1=CC(=O)N2CCC[C@H]12 ZINC000799481801 586178957 /nfs/dbraw/zinc/17/89/57/586178957.db2.gz BDCJNDBCLRWNCY-SNVBAGLBSA-N 1 2 209.293 0.983 20 30 BCEDLO Cn1cc(N[NH2+]C2=CC(=O)N3CCC[C@@H]23)cn1 ZINC000799485971 586179675 /nfs/dbraw/zinc/17/96/75/586179675.db2.gz REVAWTGVFMZNIL-JTQLQIEISA-N 1 2 233.275 0.583 20 30 BCEDLO CC(=NN[C@@H](C)CO)c1cn(C)c(C)[nH+]1 ZINC000800813615 586231806 /nfs/dbraw/zinc/23/18/06/586231806.db2.gz DCUMDYQMBCJCOG-ZETCQYMHSA-N 1 2 210.281 0.423 20 30 BCEDLO CC#CC(=O)NCc1cn2ccccc2[nH+]1 ZINC000801107942 586242202 /nfs/dbraw/zinc/24/22/02/586242202.db2.gz ZUAVRXVHBXDVBJ-UHFFFAOYSA-N 1 2 213.240 0.974 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@@H+]1Cc2ccc(O)cc2C1 ZINC000859475112 589039726 /nfs/dbraw/zinc/03/97/26/589039726.db2.gz CMAXINCOAFPJOF-SNVBAGLBSA-N 1 2 244.294 0.846 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@H+]1Cc2ccc(O)cc2C1 ZINC000859475112 589039728 /nfs/dbraw/zinc/03/97/28/589039728.db2.gz CMAXINCOAFPJOF-SNVBAGLBSA-N 1 2 244.294 0.846 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1CC[S@@](=O)[C@@H](C)[C@H]1C ZINC000801922348 586277689 /nfs/dbraw/zinc/27/76/89/586277689.db2.gz IRLJOOXJJQTFMY-OJLPPKNESA-N 1 2 244.360 0.756 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1CC[S@@](=O)[C@@H](C)[C@H]1C ZINC000801922348 586277692 /nfs/dbraw/zinc/27/76/92/586277692.db2.gz IRLJOOXJJQTFMY-OJLPPKNESA-N 1 2 244.360 0.756 20 30 BCEDLO CCS(=O)(=O)CC[N@H+](C)CCO[C@H](C)C#N ZINC000801935814 586279919 /nfs/dbraw/zinc/27/99/19/586279919.db2.gz GIEWOORQOHLENH-SNVBAGLBSA-N 1 2 248.348 0.282 20 30 BCEDLO CCS(=O)(=O)CC[N@@H+](C)CCO[C@H](C)C#N ZINC000801935814 586279922 /nfs/dbraw/zinc/27/99/22/586279922.db2.gz GIEWOORQOHLENH-SNVBAGLBSA-N 1 2 248.348 0.282 20 30 BCEDLO Cc1cn2c([nH+]1)CN(CCO[C@@H](C)C#N)CC2 ZINC000801938661 586280719 /nfs/dbraw/zinc/28/07/19/586280719.db2.gz KUOSDLPPJOAOKG-NSHDSACASA-N 1 2 234.303 0.936 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1CC[S@](=O)C[C@H](C)C1 ZINC000801950799 586282478 /nfs/dbraw/zinc/28/24/78/586282478.db2.gz NZAXVOGZGJFHDI-UVWXRNBGSA-N 1 2 244.360 0.615 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1CC[S@](=O)C[C@H](C)C1 ZINC000801950799 586282480 /nfs/dbraw/zinc/28/24/80/586282480.db2.gz NZAXVOGZGJFHDI-UVWXRNBGSA-N 1 2 244.360 0.615 20 30 BCEDLO C[C@@H](C#N)OCC[N@H+]1C[C@@H](C)[S@](=O)[C@@H](C)C1 ZINC000801950623 586282906 /nfs/dbraw/zinc/28/29/06/586282906.db2.gz XNDWUIIMTRFPEC-ZSYFIWHWSA-N 1 2 244.360 0.756 20 30 BCEDLO C[C@@H](C#N)OCC[N@@H+]1C[C@@H](C)[S@](=O)[C@@H](C)C1 ZINC000801950623 586282909 /nfs/dbraw/zinc/28/29/09/586282909.db2.gz XNDWUIIMTRFPEC-ZSYFIWHWSA-N 1 2 244.360 0.756 20 30 BCEDLO C[C@@H](C#N)OCC[N@@H+]1CCO[C@@H](C(F)F)C1 ZINC000801954929 586283465 /nfs/dbraw/zinc/28/34/65/586283465.db2.gz NILWNCXCTCTENZ-DTWKUNHWSA-N 1 2 234.246 0.881 20 30 BCEDLO C[C@@H](C#N)OCC[N@H+]1CCO[C@@H](C(F)F)C1 ZINC000801954929 586283468 /nfs/dbraw/zinc/28/34/68/586283468.db2.gz NILWNCXCTCTENZ-DTWKUNHWSA-N 1 2 234.246 0.881 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1CCOC[C@]12CCOC2 ZINC000801953659 586283647 /nfs/dbraw/zinc/28/36/47/586283647.db2.gz SLXDTURQMBISJH-VXGBXAGGSA-N 1 2 240.303 0.406 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1CCOC[C@]12CCOC2 ZINC000801953659 586283650 /nfs/dbraw/zinc/28/36/50/586283650.db2.gz SLXDTURQMBISJH-VXGBXAGGSA-N 1 2 240.303 0.406 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1CC(=O)NCC1(C)C ZINC000801955626 586283748 /nfs/dbraw/zinc/28/37/48/586283748.db2.gz UVHPCRJIRICAGN-SECBINFHSA-N 1 2 225.292 0.125 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1CC(=O)NCC1(C)C ZINC000801955626 586283749 /nfs/dbraw/zinc/28/37/49/586283749.db2.gz UVHPCRJIRICAGN-SECBINFHSA-N 1 2 225.292 0.125 20 30 BCEDLO C=CCN1CCN(C[NH+]2CCSCC2)C1=O ZINC000839965617 586304626 /nfs/dbraw/zinc/30/46/26/586304626.db2.gz ODTHDTJZNAWEGP-UHFFFAOYSA-N 1 2 241.360 0.916 20 30 BCEDLO CC(C)OCC(N)=[NH+]OCCO[C@@H](C)C#N ZINC000802727650 586311233 /nfs/dbraw/zinc/31/12/33/586311233.db2.gz ADJOPBSMJZVSEL-VIFPVBQESA-N 1 2 229.280 0.839 20 30 BCEDLO C=CCN1CCN(C[N@@H+](C)[C@H]2CCOC2)C1=O ZINC000839995935 586337924 /nfs/dbraw/zinc/33/79/24/586337924.db2.gz XLBZYWPTSVLWIT-NSHDSACASA-N 1 2 239.319 0.588 20 30 BCEDLO C=CCN1CCN(C[N@H+](C)[C@H]2CCOC2)C1=O ZINC000839995935 586337927 /nfs/dbraw/zinc/33/79/27/586337927.db2.gz XLBZYWPTSVLWIT-NSHDSACASA-N 1 2 239.319 0.588 20 30 BCEDLO C#Cc1cncc(C(=O)NCCn2cc[nH+]c2)c1 ZINC000806454584 586412626 /nfs/dbraw/zinc/41/26/26/586412626.db2.gz UNYBRCAXLVMKQF-UHFFFAOYSA-N 1 2 240.266 0.689 20 30 BCEDLO C#CCC(CC#C)C(=O)NCCc1[nH]cc[nH+]1 ZINC000806830829 586419048 /nfs/dbraw/zinc/41/90/48/586419048.db2.gz KZJJPSCKSDTLOR-UHFFFAOYSA-N 1 2 229.283 0.731 20 30 BCEDLO CCN(CC)C(=O)C[N@H+](C)C[C@H](O)CC#N ZINC000809570935 586507275 /nfs/dbraw/zinc/50/72/75/586507275.db2.gz VRQYSVDIHRUPAL-SNVBAGLBSA-N 1 2 227.308 0.061 20 30 BCEDLO CCN(CC)C(=O)C[N@@H+](C)C[C@H](O)CC#N ZINC000809570935 586507277 /nfs/dbraw/zinc/50/72/77/586507277.db2.gz VRQYSVDIHRUPAL-SNVBAGLBSA-N 1 2 227.308 0.061 20 30 BCEDLO CCC[C@]1(C)C(=O)NCC[N@H+]1C[C@H](O)CC#N ZINC000809578770 586508048 /nfs/dbraw/zinc/50/80/48/586508048.db2.gz QKLKRXCUGNSVEA-ZYHUDNBSSA-N 1 2 239.319 0.252 20 30 BCEDLO CCC[C@]1(C)C(=O)NCC[N@@H+]1C[C@H](O)CC#N ZINC000809578770 586508049 /nfs/dbraw/zinc/50/80/49/586508049.db2.gz QKLKRXCUGNSVEA-ZYHUDNBSSA-N 1 2 239.319 0.252 20 30 BCEDLO Cc1nc([C@@H]2CCC[N@H+](C[C@H](O)CC#N)C2)n[nH]1 ZINC000809578851 586508076 /nfs/dbraw/zinc/50/80/76/586508076.db2.gz SIYBZHKLSIXUIM-GHMZBOCLSA-N 1 2 249.318 0.567 20 30 BCEDLO CC(C)C[C@H]1C(=O)NCC[N@H+]1C[C@H](O)CC#N ZINC000809579576 586508750 /nfs/dbraw/zinc/50/87/50/586508750.db2.gz ZZKNQCDSDIHNKB-MNOVXSKESA-N 1 2 239.319 0.107 20 30 BCEDLO CC(C)C[C@H]1C(=O)NCC[N@@H+]1C[C@H](O)CC#N ZINC000809579576 586508751 /nfs/dbraw/zinc/50/87/51/586508751.db2.gz ZZKNQCDSDIHNKB-MNOVXSKESA-N 1 2 239.319 0.107 20 30 BCEDLO CON=CC(=O)N1CC[C@@H](c2[nH+]ccn2C)C1 ZINC000809735611 586515319 /nfs/dbraw/zinc/51/53/19/586515319.db2.gz MFYULWZHYASMKS-SECBINFHSA-N 1 2 236.275 0.368 20 30 BCEDLO CON=CC(=O)N1CCC[C@@H]1c1[nH]cc[nH+]1 ZINC000809746348 586517189 /nfs/dbraw/zinc/51/71/89/586517189.db2.gz UEFPLVWMYZNNBI-MRVPVSSYSA-N 1 2 222.248 0.705 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)C[C@](C)(O)C=C)CC1 ZINC000810214247 586536927 /nfs/dbraw/zinc/53/69/27/586536927.db2.gz TXKQPDHYKUVVDL-CYBMUJFWSA-N 1 2 236.315 0.091 20 30 BCEDLO CN(C)c1[nH+]cc(C=NN2CCCC2=O)n1C ZINC000811645945 586562501 /nfs/dbraw/zinc/56/25/01/586562501.db2.gz FZDRJRMKCRXGLV-UHFFFAOYSA-N 1 2 235.291 0.442 20 30 BCEDLO CC[C@@H](O)CNN=C(C)c1cn(C)c(C)[nH+]1 ZINC000811652154 586563399 /nfs/dbraw/zinc/56/33/99/586563399.db2.gz CAZHXOJBBGSTFG-SNVBAGLBSA-N 1 2 224.308 0.813 20 30 BCEDLO C#CCNC(=S)N[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000811712640 586566206 /nfs/dbraw/zinc/56/62/06/586566206.db2.gz DGWRTUHNCAMRNL-MRVPVSSYSA-N 1 2 234.328 0.364 20 30 BCEDLO C#CCNC(=S)N[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000811712640 586566207 /nfs/dbraw/zinc/56/62/07/586566207.db2.gz DGWRTUHNCAMRNL-MRVPVSSYSA-N 1 2 234.328 0.364 20 30 BCEDLO CC#CCNC(=O)NCC[N@@H+]1CCO[C@@H](C)C1 ZINC000812020545 586569608 /nfs/dbraw/zinc/56/96/08/586569608.db2.gz DZDLSBDUWXEQPV-NSHDSACASA-N 1 2 239.319 0.030 20 30 BCEDLO CC#CCNC(=O)NCC[N@H+]1CCO[C@@H](C)C1 ZINC000812020545 586569609 /nfs/dbraw/zinc/56/96/09/586569609.db2.gz DZDLSBDUWXEQPV-NSHDSACASA-N 1 2 239.319 0.030 20 30 BCEDLO C#CCONC(=O)N[C@H](C)Cn1cc[nH+]c1 ZINC000812317089 586573581 /nfs/dbraw/zinc/57/35/81/586573581.db2.gz CHGPTPIWRFAKPV-SECBINFHSA-N 1 2 222.248 0.136 20 30 BCEDLO Cn1cc(C=[NH+]NCC(C)(C)CO)c(=O)[nH]1 ZINC000814230451 586618641 /nfs/dbraw/zinc/61/86/41/586618641.db2.gz QTMHPOMIEUVABH-UHFFFAOYSA-N 1 2 226.280 0.068 20 30 BCEDLO Cn1cc(C=[NH+][N-]c2[nH+]ccn2C)c(=O)[nH]1 ZINC000814230602 586618785 /nfs/dbraw/zinc/61/87/85/586618785.db2.gz UQKLCXHGIPXWOV-UHFFFAOYSA-N 1 2 220.236 0.305 20 30 BCEDLO CN(C)c1ncc(C=[NH+]Nc2cccnn2)cn1 ZINC000814852986 586638905 /nfs/dbraw/zinc/63/89/05/586638905.db2.gz WXEKSKRTHLBYJV-UHFFFAOYSA-N 1 2 243.274 0.779 20 30 BCEDLO Cn1cc[nH+]c1NN=Cc1cncnc1 ZINC000814918225 586650751 /nfs/dbraw/zinc/65/07/51/586650751.db2.gz HOBYMWDQBPSDSJ-UHFFFAOYSA-N 1 2 202.221 0.656 20 30 BCEDLO Cn1ncc(C=[NH+]Nc2cccc(F)n2)c1N ZINC000814927907 586652974 /nfs/dbraw/zinc/65/29/74/586652974.db2.gz MSDIIFPITLRNAE-UHFFFAOYSA-N 1 2 234.238 0.982 20 30 BCEDLO CC(N=Nc1cnnn1C)c1[nH]cc[nH+]1 ZINC000814982294 586663565 /nfs/dbraw/zinc/66/35/65/586663565.db2.gz VGACTWLRTJLSOA-UHFFFAOYSA-N 1 2 205.225 0.374 20 30 BCEDLO CC#CC[N@H+](C)CC(=O)N1CCO[C@@H](C)C1 ZINC000815280440 586676474 /nfs/dbraw/zinc/67/64/74/586676474.db2.gz AJGZPHJSTCLJSW-NSHDSACASA-N 1 2 224.304 0.189 20 30 BCEDLO CC#CC[N@@H+](C)CC(=O)N1CCO[C@@H](C)C1 ZINC000815280440 586676475 /nfs/dbraw/zinc/67/64/75/586676475.db2.gz AJGZPHJSTCLJSW-NSHDSACASA-N 1 2 224.304 0.189 20 30 BCEDLO C=C[C@@H](O)C(=O)Nc1ccc(-n2cc[nH+]c2)nc1 ZINC000816846429 586768190 /nfs/dbraw/zinc/76/81/90/586768190.db2.gz ACTAGRYBMUHBHW-SNVBAGLBSA-N 1 2 244.254 0.753 20 30 BCEDLO C=C[C@H](O)C(=O)Nc1ccc(-n2cc[nH+]c2)nc1 ZINC000816846428 586768382 /nfs/dbraw/zinc/76/83/82/586768382.db2.gz ACTAGRYBMUHBHW-JTQLQIEISA-N 1 2 244.254 0.753 20 30 BCEDLO C=C(CO)C(=O)NCc1c[nH+]ccc1OC ZINC000817086245 586781544 /nfs/dbraw/zinc/78/15/44/586781544.db2.gz FCGWFPQRKRIEPA-UHFFFAOYSA-N 1 2 222.244 0.255 20 30 BCEDLO CSCCONC[C@@H](O)C[N@H+](C)CCC#N ZINC000819278530 586947123 /nfs/dbraw/zinc/94/71/23/586947123.db2.gz PJCPHRKYBKPODX-SNVBAGLBSA-N 1 2 247.364 0.077 20 30 BCEDLO CSCCONC[C@@H](O)C[N@@H+](C)CCC#N ZINC000819278530 586947124 /nfs/dbraw/zinc/94/71/24/586947124.db2.gz PJCPHRKYBKPODX-SNVBAGLBSA-N 1 2 247.364 0.077 20 30 BCEDLO C[N@H+](CCC#N)C[C@H](O)CNOC/C=C/Cl ZINC000819322426 586951173 /nfs/dbraw/zinc/95/11/73/586951173.db2.gz GAZOARSGQRRAEK-XCRNYIDWSA-N 1 2 247.726 0.466 20 30 BCEDLO C[N@@H+](CCC#N)C[C@H](O)CNOC/C=C/Cl ZINC000819322426 586951175 /nfs/dbraw/zinc/95/11/75/586951175.db2.gz GAZOARSGQRRAEK-XCRNYIDWSA-N 1 2 247.726 0.466 20 30 BCEDLO CCS(=O)(=O)CC[NH2+]CC1(C#N)CCC1 ZINC000819376851 586959236 /nfs/dbraw/zinc/95/92/36/586959236.db2.gz HFIPMGXCHVUMFE-UHFFFAOYSA-N 1 2 230.333 0.705 20 30 BCEDLO C#C[C@@H](C)NC(=O)NCCc1cn(C)c[nH+]1 ZINC000820400341 587045553 /nfs/dbraw/zinc/04/55/53/587045553.db2.gz NBPPKRWHYUPXOD-SECBINFHSA-N 1 2 220.276 0.284 20 30 BCEDLO C#C[C@H](C)NC(=O)Cc1[nH]cc(CC)[nH+]1 ZINC000822082723 587152160 /nfs/dbraw/zinc/15/21/60/587152160.db2.gz OOMZFDFFGPVYAY-QMMMGPOBSA-N 1 2 205.261 0.653 20 30 BCEDLO C#CCN(CC#N)C(=O)Cc1[nH]cc(CC)[nH+]1 ZINC000822681059 587180797 /nfs/dbraw/zinc/18/07/97/587180797.db2.gz XHYKDHFGDGCBMK-UHFFFAOYSA-N 1 2 230.271 0.500 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)/C=C\[C@@H]2CCOC2)CC1 ZINC000823304935 587215508 /nfs/dbraw/zinc/21/55/08/587215508.db2.gz DBANTQVIIYMEOH-DHCBQETCSA-N 1 2 248.326 0.357 20 30 BCEDLO C#C[C@@H]1COCCN1C(=O)[C@@H]1C[C@H]1c1c[nH+]c[nH]1 ZINC000823541800 587230711 /nfs/dbraw/zinc/23/07/11/587230711.db2.gz SCPJTRDWSYQLTM-GMTAPVOTSA-N 1 2 245.282 0.374 20 30 BCEDLO C#C[C@@H]1COCCN1C(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1 ZINC000823541800 587230713 /nfs/dbraw/zinc/23/07/13/587230713.db2.gz SCPJTRDWSYQLTM-GMTAPVOTSA-N 1 2 245.282 0.374 20 30 BCEDLO CC#CC[C@@H](CO)NC(=O)/C=C\c1cn(C)c[nH+]1 ZINC000823728542 587237909 /nfs/dbraw/zinc/23/79/09/587237909.db2.gz OJWGEAYTOJDNPY-DGMVEKRQSA-N 1 2 247.298 0.324 20 30 BCEDLO C#CCN(C)C(=O)N[C@H](C)c1[nH+]ccn1C ZINC000823793626 587240549 /nfs/dbraw/zinc/24/05/49/587240549.db2.gz PVGLIULGXGIYGM-SECBINFHSA-N 1 2 220.276 0.756 20 30 BCEDLO C#CCN(C)C(=O)N[C@@H](C)c1[nH+]ccn1C ZINC000823793628 587240689 /nfs/dbraw/zinc/24/06/89/587240689.db2.gz PVGLIULGXGIYGM-VIFPVBQESA-N 1 2 220.276 0.756 20 30 BCEDLO C#CCO[C@@H](C)C(=O)N[C@@H]1CCc2c[nH+]cn2C1 ZINC000824116468 587256580 /nfs/dbraw/zinc/25/65/80/587256580.db2.gz LCAPACBZAARHHB-WDEREUQCSA-N 1 2 247.298 0.352 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)c2c(C)cnn2C)CC1 ZINC000825287334 587312594 /nfs/dbraw/zinc/31/25/94/587312594.db2.gz QZISBTUZZIJRRH-UHFFFAOYSA-N 1 2 246.314 0.120 20 30 BCEDLO COCCN(CCC#N)C(=O)Cc1[nH]cc[nH+]1 ZINC000826017537 587348326 /nfs/dbraw/zinc/34/83/26/587348326.db2.gz SGKJVHMXYFCTPC-UHFFFAOYSA-N 1 2 236.275 0.341 20 30 BCEDLO C#CC(=O)NC[C@@H]1c2ccccc2C[N@H+]1C ZINC000826729967 587360151 /nfs/dbraw/zinc/36/01/51/587360151.db2.gz LCXRZUFYAXQLRW-GFCCVEGCSA-N 1 2 214.268 0.923 20 30 BCEDLO C#CC(=O)NC[C@@H]1c2ccccc2C[N@@H+]1C ZINC000826729967 587360152 /nfs/dbraw/zinc/36/01/52/587360152.db2.gz LCXRZUFYAXQLRW-GFCCVEGCSA-N 1 2 214.268 0.923 20 30 BCEDLO N#C[C@@H](NC(=O)[C@@H]1CCc2c[nH+]cn2C1)C1CC1 ZINC000826937864 587366034 /nfs/dbraw/zinc/36/60/34/587366034.db2.gz WACQCGIRQBMFPL-ZYHUDNBSSA-N 1 2 244.298 0.864 20 30 BCEDLO N#C[C@@H](NC(=O)[C@@H]1CCc2[nH+]c[nH]c2C1)C1CC1 ZINC000826937904 587366092 /nfs/dbraw/zinc/36/60/92/587366092.db2.gz WYLCPSRFJZYXSX-BXKDBHETSA-N 1 2 244.298 0.933 20 30 BCEDLO N#C[C@@H](NC(=O)[C@@H]1CCc2[nH]c[nH+]c2C1)C1CC1 ZINC000826937904 587366093 /nfs/dbraw/zinc/36/60/93/587366093.db2.gz WYLCPSRFJZYXSX-BXKDBHETSA-N 1 2 244.298 0.933 20 30 BCEDLO N#C[C@H](NC(=O)[C@@H]1CCc2[nH+]c[nH]c2C1)C1CC1 ZINC000826937907 587366200 /nfs/dbraw/zinc/36/62/00/587366200.db2.gz WYLCPSRFJZYXSX-SKDRFNHKSA-N 1 2 244.298 0.933 20 30 BCEDLO N#C[C@H](NC(=O)[C@@H]1CCc2[nH]c[nH+]c2C1)C1CC1 ZINC000826937907 587366201 /nfs/dbraw/zinc/36/62/01/587366201.db2.gz WYLCPSRFJZYXSX-SKDRFNHKSA-N 1 2 244.298 0.933 20 30 BCEDLO N#C[C@@H](NC(=O)[C@H]1CCc2[nH+]c[nH]c2C1)C1CC1 ZINC000826937906 587366227 /nfs/dbraw/zinc/36/62/27/587366227.db2.gz WYLCPSRFJZYXSX-JOYOIKCWSA-N 1 2 244.298 0.933 20 30 BCEDLO N#C[C@@H](NC(=O)[C@H]1CCc2[nH]c[nH+]c2C1)C1CC1 ZINC000826937906 587366228 /nfs/dbraw/zinc/36/62/28/587366228.db2.gz WYLCPSRFJZYXSX-JOYOIKCWSA-N 1 2 244.298 0.933 20 30 BCEDLO C=C(C)[C@H](CO)[N@H+]1CCO[C@@H](C(=O)OCC)C1 ZINC000827878071 587406721 /nfs/dbraw/zinc/40/67/21/587406721.db2.gz MHWDZBAQKBYHKP-WDEREUQCSA-N 1 2 243.303 0.187 20 30 BCEDLO C=C(C)[C@H](CO)[N@@H+]1CCO[C@@H](C(=O)OCC)C1 ZINC000827878071 587406722 /nfs/dbraw/zinc/40/67/22/587406722.db2.gz MHWDZBAQKBYHKP-WDEREUQCSA-N 1 2 243.303 0.187 20 30 BCEDLO C=C(C)C[C@@H](CO)NC(=O)/C=C\c1cn(C)c[nH+]1 ZINC000829529406 587502479 /nfs/dbraw/zinc/50/24/79/587502479.db2.gz DFUKQHNFHZVMQX-RXNFCKPNSA-N 1 2 249.314 0.877 20 30 BCEDLO C#CCCCCNC(=O)Cc1[nH]cc[nH+]1 ZINC000830034312 587532987 /nfs/dbraw/zinc/53/29/87/587532987.db2.gz BTJYWOGUCZSAJM-UHFFFAOYSA-N 1 2 205.261 0.872 20 30 BCEDLO C=C(Cl)C[N@@H+]1C[C@H](C(=O)OC)C[C@H](O)C1 ZINC000830896201 587576147 /nfs/dbraw/zinc/57/61/47/587576147.db2.gz HOJHLRMQGNKCDW-BDAKNGLRSA-N 1 2 233.695 0.595 20 30 BCEDLO C=C(Cl)C[N@H+]1C[C@H](C(=O)OC)C[C@H](O)C1 ZINC000830896201 587576149 /nfs/dbraw/zinc/57/61/49/587576149.db2.gz HOJHLRMQGNKCDW-BDAKNGLRSA-N 1 2 233.695 0.595 20 30 BCEDLO C#CCNC(=O)C[N@@H+](C)Cc1ccc(C)cn1 ZINC000831048065 587583922 /nfs/dbraw/zinc/58/39/22/587583922.db2.gz HWGCWHRDBAGJBL-UHFFFAOYSA-N 1 2 231.299 0.571 20 30 BCEDLO C#CCNC(=O)C[N@H+](C)Cc1ccc(C)cn1 ZINC000831048065 587583923 /nfs/dbraw/zinc/58/39/23/587583923.db2.gz HWGCWHRDBAGJBL-UHFFFAOYSA-N 1 2 231.299 0.571 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@H+](C)Cc1ccc(C)cn1 ZINC000831047663 587583930 /nfs/dbraw/zinc/58/39/30/587583930.db2.gz CHVWZWNHXCFLTB-GFCCVEGCSA-N 1 2 245.326 0.960 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@@H+](C)Cc1ccc(C)cn1 ZINC000831047663 587583932 /nfs/dbraw/zinc/58/39/32/587583932.db2.gz CHVWZWNHXCFLTB-GFCCVEGCSA-N 1 2 245.326 0.960 20 30 BCEDLO C=C[C@H](O)C(=O)N1CCC[C@@H]1c1[nH]cc[nH+]1 ZINC000831607399 587623049 /nfs/dbraw/zinc/62/30/49/587623049.db2.gz NIXZPPXZJHOZNZ-BDAKNGLRSA-N 1 2 221.260 0.620 20 30 BCEDLO C=C[C@@H](O)C(=O)N1CCC[C@H]1c1[nH]cc[nH+]1 ZINC000831607400 587623528 /nfs/dbraw/zinc/62/35/28/587623528.db2.gz NIXZPPXZJHOZNZ-DTWKUNHWSA-N 1 2 221.260 0.620 20 30 BCEDLO C#C[C@H](NC(=O)Cc1[nH]cc[nH+]1)[C@@H]1CCCO1 ZINC000832418321 587659204 /nfs/dbraw/zinc/65/92/04/587659204.db2.gz OEOCQDCLZZRNKX-UWVGGRQHSA-N 1 2 233.271 0.249 20 30 BCEDLO CN(C)c1ncc(C=[NH+]Nc2ccncn2)n1C ZINC000835001754 587777030 /nfs/dbraw/zinc/77/70/30/587777030.db2.gz OZJZHCWGKACZCD-UHFFFAOYSA-N 1 2 245.290 0.722 20 30 BCEDLO C[C@@H]1CCCCN1C(=O)CO[NH+]=C(N)CCO ZINC000121419643 587807978 /nfs/dbraw/zinc/80/79/78/587807978.db2.gz ZLAATDHQDTVDOU-SECBINFHSA-N 1 2 243.307 0.059 20 30 BCEDLO C=CCCON=C(N)C[NH+]1CCSCC1 ZINC000121449966 587835834 /nfs/dbraw/zinc/83/58/34/587835834.db2.gz KSGUVOMMAQIBKH-UHFFFAOYSA-N 1 2 229.349 0.900 20 30 BCEDLO C#CCO[C@@H](C)C(=O)OCc1cc[nH+]c(N)c1 ZINC000837844164 587899474 /nfs/dbraw/zinc/89/94/74/587899474.db2.gz SAAHAKAVGYDWSG-VIFPVBQESA-N 1 2 234.255 0.745 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@@H+]1CCC2(C1)OCCO2 ZINC000104081276 587933282 /nfs/dbraw/zinc/93/32/82/587933282.db2.gz SARPUZIPBKLGDC-JTQLQIEISA-N 1 2 240.303 0.126 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@H+]1CCC2(C1)OCCO2 ZINC000104081276 587933283 /nfs/dbraw/zinc/93/32/83/587933283.db2.gz SARPUZIPBKLGDC-JTQLQIEISA-N 1 2 240.303 0.126 20 30 BCEDLO Nc1nc(N)c(C=NOC[C@H]2CCOC2)c[nH+]1 ZINC000842531558 588034636 /nfs/dbraw/zinc/03/46/36/588034636.db2.gz NAHOEMPQSKZZNV-ZETCQYMHSA-N 1 2 237.263 0.028 20 30 BCEDLO C=CCO[NH+]=C(N)COC[C@@H]1CCCO1 ZINC000842659019 588050359 /nfs/dbraw/zinc/05/03/59/588050359.db2.gz VROGRUZILISLPJ-VIFPVBQESA-N 1 2 214.265 0.866 20 30 BCEDLO CC#CCO[NH+]=C(N)COC[C@H]1CCOC1 ZINC000842662101 588050727 /nfs/dbraw/zinc/05/07/27/588050727.db2.gz QXDADIMYIJHDBH-JTQLQIEISA-N 1 2 226.276 0.561 20 30 BCEDLO C[C@H]1CC(NC(=O)[C@H]2CCc3c[nH+]cn3C2)=NO1 ZINC000844136792 588169369 /nfs/dbraw/zinc/16/93/69/588169369.db2.gz IUKSGCHQMADISE-IUCAKERBSA-N 1 2 248.286 0.684 20 30 BCEDLO N#CCCNC(=O)[C@@H]1CCc2c[nH+]cn2C1 ZINC000844137346 588169438 /nfs/dbraw/zinc/16/94/38/588169438.db2.gz QHXSMOLZKKSSQJ-SECBINFHSA-N 1 2 218.260 0.475 20 30 BCEDLO C#CCCCNC(=O)[C@H]1CCc2c[nH+]cn2C1 ZINC000844134946 588169442 /nfs/dbraw/zinc/16/94/42/588169442.db2.gz QGQAIEQXPYNQIX-NSHDSACASA-N 1 2 231.299 0.975 20 30 BCEDLO C=CCONC(=O)[C@H]1CCc2c[nH+]cn2C1 ZINC000844143692 588170208 /nfs/dbraw/zinc/17/02/08/588170208.db2.gz GOCXYIDJCUQLNA-VIFPVBQESA-N 1 2 221.260 0.679 20 30 BCEDLO C=C[C@H](C)ONC(=O)NCCn1cc[nH+]c1 ZINC000844281331 588179702 /nfs/dbraw/zinc/17/97/02/588179702.db2.gz MIJXLWPBCMPSPJ-VIFPVBQESA-N 1 2 224.264 0.688 20 30 BCEDLO CC[C@@H]1C[N@H+](CC(=O)NCCC#N)[C@H](C)CO1 ZINC000844390535 588189026 /nfs/dbraw/zinc/18/90/26/588189026.db2.gz XXLXDVXOBYWISB-GHMZBOCLSA-N 1 2 239.319 0.516 20 30 BCEDLO CC[C@@H]1C[N@@H+](CC(=O)NCCC#N)[C@H](C)CO1 ZINC000844390535 588189028 /nfs/dbraw/zinc/18/90/28/588189028.db2.gz XXLXDVXOBYWISB-GHMZBOCLSA-N 1 2 239.319 0.516 20 30 BCEDLO C#CCOCCNC(=O)C[C@@H](C)n1cc[nH+]c1 ZINC000844476377 588198502 /nfs/dbraw/zinc/19/85/02/588198502.db2.gz IJDULCCAOIFANR-LLVKDONJSA-N 1 2 235.287 0.600 20 30 BCEDLO C#C[C@H](C)NC(=O)C[C@@H](C)n1cc[nH+]c1 ZINC000844563032 588202798 /nfs/dbraw/zinc/20/27/98/588202798.db2.gz VDBSERYJRYRGDK-VHSXEESVSA-N 1 2 205.261 0.972 20 30 BCEDLO C[C@@]1(C#N)CCCN(C(=O)[C@@H](O)c2c[nH+]c[nH]2)C1 ZINC000867363197 588213290 /nfs/dbraw/zinc/21/32/90/588213290.db2.gz MDWMDJPZYIERIH-JQWIXIFHSA-N 1 2 248.286 0.595 20 30 BCEDLO C#CC[C@H]1CCC[N@@H+](Cn2nc(C)n(C)c2=O)C1 ZINC000844709301 588214301 /nfs/dbraw/zinc/21/43/01/588214301.db2.gz BPCRQDLGDQMCBW-LBPRGKRZSA-N 1 2 248.330 0.583 20 30 BCEDLO C#CC[C@H]1CCC[N@H+](Cn2nc(C)n(C)c2=O)C1 ZINC000844709301 588214302 /nfs/dbraw/zinc/21/43/02/588214302.db2.gz BPCRQDLGDQMCBW-LBPRGKRZSA-N 1 2 248.330 0.583 20 30 BCEDLO C#CCNC(=O)C[N@H+]1C[C@H](C)OC[C@@H]1CC ZINC000105961451 588235512 /nfs/dbraw/zinc/23/55/12/588235512.db2.gz NGNMEONDBRKHML-QWRGUYRKSA-N 1 2 224.304 0.235 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1C[C@H](C)OC[C@@H]1CC ZINC000105961451 588235513 /nfs/dbraw/zinc/23/55/13/588235513.db2.gz NGNMEONDBRKHML-QWRGUYRKSA-N 1 2 224.304 0.235 20 30 BCEDLO C[C@@H](CC(=O)NCCC#N)n1cc[nH+]c1 ZINC000846030331 588254188 /nfs/dbraw/zinc/25/41/88/588254188.db2.gz BVTVNBRMMMUJBG-VIFPVBQESA-N 1 2 206.249 0.864 20 30 BCEDLO C#CCC[C@H](O)CNC(=O)C[C@H](C)n1cc[nH+]c1 ZINC000846066127 588255232 /nfs/dbraw/zinc/25/52/32/588255232.db2.gz ZDTONQKQPKYHJC-RYUDHWBXSA-N 1 2 249.314 0.725 20 30 BCEDLO CCN1C[C@H](C[N@H+](C)CCC#N)OC1=O ZINC000846813805 588290735 /nfs/dbraw/zinc/29/07/35/588290735.db2.gz KVNQTTBPAIYSPC-VIFPVBQESA-N 1 2 211.265 0.673 20 30 BCEDLO CCN1C[C@H](C[N@@H+](C)CCC#N)OC1=O ZINC000846813805 588290736 /nfs/dbraw/zinc/29/07/36/588290736.db2.gz KVNQTTBPAIYSPC-VIFPVBQESA-N 1 2 211.265 0.673 20 30 BCEDLO CC[C@H](CC#N)[NH2+]CC(=O)NCCC#N ZINC000846992032 588300596 /nfs/dbraw/zinc/30/05/96/588300596.db2.gz JTUAJRRLCNQVMJ-SECBINFHSA-N 1 2 208.265 0.298 20 30 BCEDLO C#CCSCCNC(=O)C[NH+]1CC(C)(C)C1 ZINC000847515537 588315169 /nfs/dbraw/zinc/31/51/69/588315169.db2.gz OXLLEWRPEPSRMH-UHFFFAOYSA-N 1 2 240.372 0.811 20 30 BCEDLO C#C[C@H](C)NC(=O)[C@@H](C)Cc1c[nH+]c[nH]1 ZINC000847760295 588329460 /nfs/dbraw/zinc/32/94/60/588329460.db2.gz HXPBQENKACKLMA-IUCAKERBSA-N 1 2 205.261 0.726 20 30 BCEDLO C#C[C@H](C)NC(=O)[C@@H](C)Cc1c[nH]c[nH+]1 ZINC000847760295 588329462 /nfs/dbraw/zinc/32/94/62/588329462.db2.gz HXPBQENKACKLMA-IUCAKERBSA-N 1 2 205.261 0.726 20 30 BCEDLO C#CCC[C@@H](O)CNC(=O)C[NH+]1CC(C)(C)C1 ZINC000848035341 588348781 /nfs/dbraw/zinc/34/87/81/588348781.db2.gz SBDZETGZTUJACP-LLVKDONJSA-N 1 2 238.331 0.219 20 30 BCEDLO C#CCC[C@H](O)CNC(=O)[C@@H](C)Cc1c[nH+]c[nH]1 ZINC000848035544 588349317 /nfs/dbraw/zinc/34/93/17/588349317.db2.gz XVKWTPQLETWREP-JQWIXIFHSA-N 1 2 249.314 0.479 20 30 BCEDLO C#CCC[C@H](O)CNC(=O)[C@@H](C)Cc1c[nH]c[nH+]1 ZINC000848035544 588349319 /nfs/dbraw/zinc/34/93/19/588349319.db2.gz XVKWTPQLETWREP-JQWIXIFHSA-N 1 2 249.314 0.479 20 30 BCEDLO CS(=O)(=O)NN=C1CCC[N@@H+]2CCCC[C@@H]12 ZINC000848407457 588378702 /nfs/dbraw/zinc/37/87/02/588378702.db2.gz OWUOPLIRGRCJBZ-JTQLQIEISA-N 1 2 245.348 0.540 20 30 BCEDLO CS(=O)(=O)NN=C1CCC[N@H+]2CCCC[C@@H]12 ZINC000848407457 588378704 /nfs/dbraw/zinc/37/87/04/588378704.db2.gz OWUOPLIRGRCJBZ-JTQLQIEISA-N 1 2 245.348 0.540 20 30 BCEDLO Cn1ncnc1C=NNCCCn1cc[nH+]c1 ZINC000848416816 588381469 /nfs/dbraw/zinc/38/14/69/588381469.db2.gz ZLCNBDZMESAXDJ-UHFFFAOYSA-N 1 2 233.279 0.025 20 30 BCEDLO Cc1cc(C=NNCCCn2cc[nH+]c2)n(C)n1 ZINC000848416601 588381486 /nfs/dbraw/zinc/38/14/86/588381486.db2.gz QTPWCCXONJPQAR-UHFFFAOYSA-N 1 2 246.318 0.939 20 30 BCEDLO CC(=NNCCCn1cc[nH+]c1)c1cnn(C)n1 ZINC000848416401 588381575 /nfs/dbraw/zinc/38/15/75/588381575.db2.gz KBHPTGUHZRPPGO-UHFFFAOYSA-N 1 2 247.306 0.416 20 30 BCEDLO Oc1ccc(C=NNCCCn2cc[nH+]c2)nc1 ZINC000848417884 588382010 /nfs/dbraw/zinc/38/20/10/588382010.db2.gz GOLLQTLPZJXIGS-UHFFFAOYSA-N 1 2 245.286 0.998 20 30 BCEDLO N#Cc1nccc(N[C@H]2CCn3cc[nH+]c32)n1 ZINC000848714825 588407879 /nfs/dbraw/zinc/40/78/79/588407879.db2.gz JIVPFANAOWEBQB-QMMMGPOBSA-N 1 2 226.243 0.524 20 30 BCEDLO C#C[C@@H]1CCCN(c2nc[nH+]c(N)c2OC)C1 ZINC000848752007 588411620 /nfs/dbraw/zinc/41/16/20/588411620.db2.gz ZOBAVYBHHFNRQL-SECBINFHSA-N 1 2 232.287 0.917 20 30 BCEDLO C#C[C@@H]1CCCN(c2[nH+]cnc(N)c2OC)C1 ZINC000848752007 588411621 /nfs/dbraw/zinc/41/16/21/588411621.db2.gz ZOBAVYBHHFNRQL-SECBINFHSA-N 1 2 232.287 0.917 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@H](C)CSC)CC1 ZINC000109023061 588511578 /nfs/dbraw/zinc/51/15/78/588511578.db2.gz IUDXBJKOZALGOS-LLVKDONJSA-N 1 2 240.372 0.763 20 30 BCEDLO C=CC[N@@H+](CCC(=O)N(C)C)CC(=O)OCC ZINC000110054448 588609686 /nfs/dbraw/zinc/60/96/86/588609686.db2.gz HDMNFDKMNTXIHP-UHFFFAOYSA-N 1 2 242.319 0.516 20 30 BCEDLO C=CC[N@H+](CCC(=O)N(C)C)CC(=O)OCC ZINC000110054448 588609687 /nfs/dbraw/zinc/60/96/87/588609687.db2.gz HDMNFDKMNTXIHP-UHFFFAOYSA-N 1 2 242.319 0.516 20 30 BCEDLO C#CCOCC[NH+]1CCN(C(=O)C2CC2)CC1 ZINC000851713604 588615574 /nfs/dbraw/zinc/61/55/74/588615574.db2.gz HDYIBOOVCFUMHC-UHFFFAOYSA-N 1 2 236.315 0.190 20 30 BCEDLO C#CCN(CC#CC)Cc1cn(C)c[nH+]1 ZINC000851783848 588628221 /nfs/dbraw/zinc/62/82/21/588628221.db2.gz FTSXEULXZNDCPJ-UHFFFAOYSA-N 1 2 201.273 0.879 20 30 BCEDLO C#CCOCC[N@@H+](C)[C@@H](C)C(=O)OC(C)C ZINC000851810840 588628659 /nfs/dbraw/zinc/62/86/59/588628659.db2.gz OABWHDKJOFTIEJ-NSHDSACASA-N 1 2 227.304 0.908 20 30 BCEDLO C#CCOCC[N@H+](C)[C@@H](C)C(=O)OC(C)C ZINC000851810840 588628660 /nfs/dbraw/zinc/62/86/60/588628660.db2.gz OABWHDKJOFTIEJ-NSHDSACASA-N 1 2 227.304 0.908 20 30 BCEDLO C=C(Cl)C[N@H+]1CC[C@H](S(N)(=O)=O)C1 ZINC000851868017 588636682 /nfs/dbraw/zinc/63/66/82/588636682.db2.gz GXECJNGOFYBADL-ZETCQYMHSA-N 1 2 224.713 0.102 20 30 BCEDLO C=C(Cl)C[N@@H+]1CC[C@H](S(N)(=O)=O)C1 ZINC000851868017 588636683 /nfs/dbraw/zinc/63/66/83/588636683.db2.gz GXECJNGOFYBADL-ZETCQYMHSA-N 1 2 224.713 0.102 20 30 BCEDLO C#CCOCC[NH+]1CC(O)(c2ccc(F)cc2)C1 ZINC000851949115 588647038 /nfs/dbraw/zinc/64/70/38/588647038.db2.gz PSJJPXJLDNCGCW-UHFFFAOYSA-N 1 2 249.285 0.979 20 30 BCEDLO C#C[C@H]([NH2+]Cc1cc(OC)no1)[C@@H]1CCCO1 ZINC000851950816 588647079 /nfs/dbraw/zinc/64/70/79/588647079.db2.gz RXHSRUKKORHAKJ-QWRGUYRKSA-N 1 2 236.271 0.954 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)CC(=O)Nc1cnccn1 ZINC000851989479 588652018 /nfs/dbraw/zinc/65/20/18/588652018.db2.gz JCMRCVKMQFNJFO-SECBINFHSA-N 1 2 218.260 0.369 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)CC(=O)Nc1cnccn1 ZINC000851989479 588652019 /nfs/dbraw/zinc/65/20/19/588652019.db2.gz JCMRCVKMQFNJFO-SECBINFHSA-N 1 2 218.260 0.369 20 30 BCEDLO C#CCOCC[NH2+][C@@H](C)c1csnn1 ZINC000852176789 588669763 /nfs/dbraw/zinc/66/97/63/588669763.db2.gz XEIFFHPCDHVOAH-QMMMGPOBSA-N 1 2 211.290 0.839 20 30 BCEDLO C[C@@H](C#N)OCC[N@H+](C)Cc1n[nH]c(=O)o1 ZINC000852188096 588670949 /nfs/dbraw/zinc/67/09/49/588670949.db2.gz WJBMJBYEPLMZLR-ZETCQYMHSA-N 1 2 226.236 0.136 20 30 BCEDLO C[C@@H](C#N)OCC[N@@H+](C)Cc1n[nH]c(=O)o1 ZINC000852188096 588670950 /nfs/dbraw/zinc/67/09/50/588670950.db2.gz WJBMJBYEPLMZLR-ZETCQYMHSA-N 1 2 226.236 0.136 20 30 BCEDLO C#C[C@@H]1CCC[N@@H+](CC(=O)Nc2cnccn2)C1 ZINC000852215846 588673307 /nfs/dbraw/zinc/67/33/07/588673307.db2.gz OROOHUJQDYNHNZ-LLVKDONJSA-N 1 2 244.298 0.760 20 30 BCEDLO C#C[C@@H]1CCC[N@H+](CC(=O)Nc2cnccn2)C1 ZINC000852215846 588673308 /nfs/dbraw/zinc/67/33/08/588673308.db2.gz OROOHUJQDYNHNZ-LLVKDONJSA-N 1 2 244.298 0.760 20 30 BCEDLO C#C[C@H]1CCC[N@@H+](CCc2cnn[nH]2)C1 ZINC000852215070 588673353 /nfs/dbraw/zinc/67/33/53/588673353.db2.gz CQZNTTULIXHCNG-JTQLQIEISA-N 1 2 204.277 0.692 20 30 BCEDLO C=CC[N@H+](CCS(C)(=O)=O)[C@H](C)COC ZINC000852358365 588679159 /nfs/dbraw/zinc/67/91/59/588679159.db2.gz RBVOMGHRJYXLMN-SNVBAGLBSA-N 1 2 235.349 0.554 20 30 BCEDLO C=CC[N@@H+](CCS(C)(=O)=O)[C@H](C)COC ZINC000852358365 588679158 /nfs/dbraw/zinc/67/91/58/588679158.db2.gz RBVOMGHRJYXLMN-SNVBAGLBSA-N 1 2 235.349 0.554 20 30 BCEDLO C=C[C@H](CO)NC(=O)N[C@H]1CCn2cc[nH+]c21 ZINC000852363829 588679803 /nfs/dbraw/zinc/67/98/03/588679803.db2.gz UBODQSILHCKSKW-BDAKNGLRSA-N 1 2 236.275 0.174 20 30 BCEDLO C=C[C@H](CO)NC(=O)N[C@@H]1CCn2cc[nH+]c21 ZINC000852363832 588680028 /nfs/dbraw/zinc/68/00/28/588680028.db2.gz UBODQSILHCKSKW-RKDXNWHRSA-N 1 2 236.275 0.174 20 30 BCEDLO COC(=O)C12CC(C1)C[N@@H+]2CCO[C@@H](C)C#N ZINC000852442398 588682660 /nfs/dbraw/zinc/68/26/60/588682660.db2.gz CSVDCJFTBWVSJW-BMQDGWLCSA-N 1 2 238.287 0.552 20 30 BCEDLO COC(=O)C12CC(C1)C[N@H+]2CCO[C@@H](C)C#N ZINC000852442398 588682661 /nfs/dbraw/zinc/68/26/61/588682661.db2.gz CSVDCJFTBWVSJW-BMQDGWLCSA-N 1 2 238.287 0.552 20 30 BCEDLO C#CCNC(=O)C[N@H+]1CC2(CCC2)OC[C@@H]1C ZINC000852442179 588682876 /nfs/dbraw/zinc/68/28/76/588682876.db2.gz ZIQGRWGKOBPPME-NSHDSACASA-N 1 2 236.315 0.379 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1CC2(CCC2)OC[C@@H]1C ZINC000852442179 588682877 /nfs/dbraw/zinc/68/28/77/588682877.db2.gz ZIQGRWGKOBPPME-NSHDSACASA-N 1 2 236.315 0.379 20 30 BCEDLO C#CCOCC[NH2+][C@](C)(CCF)C(=O)OC ZINC000852578551 588691701 /nfs/dbraw/zinc/69/17/01/588691701.db2.gz PDAVGHXEFVSRRR-LLVKDONJSA-N 1 2 231.267 0.517 20 30 BCEDLO C#CCC[N@@H+](CCOC)Cc1ncccn1 ZINC000852749955 588700222 /nfs/dbraw/zinc/70/02/22/588700222.db2.gz IWJZAQXQBCTUCS-UHFFFAOYSA-N 1 2 219.288 0.948 20 30 BCEDLO C#CCC[N@H+](CCOC)Cc1ncccn1 ZINC000852749955 588700223 /nfs/dbraw/zinc/70/02/23/588700223.db2.gz IWJZAQXQBCTUCS-UHFFFAOYSA-N 1 2 219.288 0.948 20 30 BCEDLO C#CC[C@H](COC)NC(=O)Nc1cc[nH+]cc1C ZINC000860849969 589124000 /nfs/dbraw/zinc/12/40/00/589124000.db2.gz HOOPAFZRFQXDIV-LLVKDONJSA-N 1 2 247.298 0.972 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)Cc2cccnc2)CC1 ZINC000117803177 589127309 /nfs/dbraw/zinc/12/73/09/589127309.db2.gz RBKFKGDRLASYQF-UHFFFAOYSA-N 1 2 243.310 0.402 20 30 BCEDLO C=CCONC(=O)[C@@H]1CCn2cc(C)[nH+]c2C1 ZINC000861924873 589183364 /nfs/dbraw/zinc/18/33/64/589183364.db2.gz WGVOKOJTDZUIFT-SNVBAGLBSA-N 1 2 235.287 0.988 20 30 BCEDLO C#CC[C@@H](NCc1[nH]cc(C)[nH+]1)C(=O)OC ZINC000862390681 589207996 /nfs/dbraw/zinc/20/79/96/589207996.db2.gz AXJKIRGWGPSSPT-SECBINFHSA-N 1 2 221.260 0.373 20 30 BCEDLO C#CC[C@@H](COC)[NH2+]Cc1cc(COC)on1 ZINC000862550305 589220857 /nfs/dbraw/zinc/22/08/57/589220857.db2.gz LCLZHZJUEOYGNG-JTQLQIEISA-N 1 2 238.287 0.949 20 30 BCEDLO C=CCCCC(=O)NC[C@@H]1COCC[N@H+]1C ZINC000862969713 589249768 /nfs/dbraw/zinc/24/97/68/589249768.db2.gz IAGKUCXAMUNRJH-LLVKDONJSA-N 1 2 226.320 0.790 20 30 BCEDLO C=CCCCC(=O)NC[C@@H]1COCC[N@@H+]1C ZINC000862969713 589249770 /nfs/dbraw/zinc/24/97/70/589249770.db2.gz IAGKUCXAMUNRJH-LLVKDONJSA-N 1 2 226.320 0.790 20 30 BCEDLO C#CCCCC(=O)NC[C@H]1COCC[N@H+]1C ZINC000862970273 589250336 /nfs/dbraw/zinc/25/03/36/589250336.db2.gz XWNCXCSUEIQLGE-NSHDSACASA-N 1 2 224.304 0.237 20 30 BCEDLO C#CCCCC(=O)NC[C@H]1COCC[N@@H+]1C ZINC000862970273 589250337 /nfs/dbraw/zinc/25/03/37/589250337.db2.gz XWNCXCSUEIQLGE-NSHDSACASA-N 1 2 224.304 0.237 20 30 BCEDLO CCn1c[nH+]cc1C=NN1CCOC1=O ZINC000863160788 589263819 /nfs/dbraw/zinc/26/38/19/589263819.db2.gz BMBBKTQNILVIAX-UHFFFAOYSA-N 1 2 208.221 0.689 20 30 BCEDLO C#CC[C@@H](CCOC)NC(=O)Cc1[nH]c[nH+]c1C ZINC000863782277 589317198 /nfs/dbraw/zinc/31/71/98/589317198.db2.gz XFFMGCGHUXLZRT-NSHDSACASA-N 1 2 249.314 0.805 20 30 BCEDLO C#CC[C@@H](CCOC)NC(=O)Cc1[nH+]c[nH]c1C ZINC000863782277 589317199 /nfs/dbraw/zinc/31/71/99/589317199.db2.gz XFFMGCGHUXLZRT-NSHDSACASA-N 1 2 249.314 0.805 20 30 BCEDLO C#CC[C@H](CCOC)NC(=O)CCn1cc[nH+]c1 ZINC000863786474 589318186 /nfs/dbraw/zinc/31/81/86/589318186.db2.gz AWPMWUQDGDHLNG-GFCCVEGCSA-N 1 2 249.314 0.818 20 30 BCEDLO C#CC[C@H](COC)NC(=O)Cc1c[nH+]cn1C ZINC000863802601 589319512 /nfs/dbraw/zinc/31/95/12/589319512.db2.gz OIPQRDZWBXCNMY-SNVBAGLBSA-N 1 2 235.287 0.117 20 30 BCEDLO C#CC[C@@H](COC)NC(=O)CCc1[nH]cc[nH+]1 ZINC000863802742 589319877 /nfs/dbraw/zinc/31/98/77/589319877.db2.gz CJDSTGSQXMLEED-JTQLQIEISA-N 1 2 235.287 0.497 20 30 BCEDLO C#CC[C@@H](COC)NC(=O)Cc1[nH]cc[nH+]1 ZINC000863805018 589320138 /nfs/dbraw/zinc/32/01/38/589320138.db2.gz MMSXAKGTDRUZKT-VIFPVBQESA-N 1 2 221.260 0.107 20 30 BCEDLO CNC(=S)NN=C1C[NH+]2CCC1CC2 ZINC000864357959 589355662 /nfs/dbraw/zinc/35/56/62/589355662.db2.gz BKYMIGNPQNSFKC-UHFFFAOYSA-N 1 2 212.322 0.162 20 30 BCEDLO C=CCNC(=O)/C=C\C[NH+]1CCOCC1 ZINC000864419926 589360890 /nfs/dbraw/zinc/36/08/90/589360890.db2.gz JXZYKJFAJTZBJO-ARJAWSKDSA-N 1 2 210.277 0.177 20 30 BCEDLO CCN(CC#N)C(=O)/C=C/C[NH+]1CCOCC1 ZINC000864998199 589403128 /nfs/dbraw/zinc/40/31/28/589403128.db2.gz GKNYSEGIODZEFU-ONEGZZNKSA-N 1 2 237.303 0.247 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1cn(CCC)nn1)[C@@H]1CCCO1 ZINC000865532113 589443280 /nfs/dbraw/zinc/44/32/80/589443280.db2.gz SLXUVBNKTBTXNL-OLZOCXBDSA-N 1 2 248.330 0.959 20 30 BCEDLO COCC[N@H+](CCC#N)CC[C@H]1CCOC1=O ZINC000120729901 589461716 /nfs/dbraw/zinc/46/17/16/589461716.db2.gz XPBGBJXLPOCUSV-NSHDSACASA-N 1 2 240.303 0.802 20 30 BCEDLO COCC[N@@H+](CCC#N)CC[C@H]1CCOC1=O ZINC000120729901 589461717 /nfs/dbraw/zinc/46/17/17/589461717.db2.gz XPBGBJXLPOCUSV-NSHDSACASA-N 1 2 240.303 0.802 20 30 BCEDLO C=CC[C@H](C)NC(=O)/C=C\C[NH+]1CCOCC1 ZINC000865926729 589468930 /nfs/dbraw/zinc/46/89/30/589468930.db2.gz YLIJQXJIASEKCY-RNZFLTOJSA-N 1 2 238.331 0.956 20 30 BCEDLO C=CC[C@@H](C)NC(=O)/C=C\C[NH+]1CCOCC1 ZINC000865926730 589468948 /nfs/dbraw/zinc/46/89/48/589468948.db2.gz YLIJQXJIASEKCY-TXNVCOODSA-N 1 2 238.331 0.956 20 30 BCEDLO C#C[C@H](C)NC(=O)/C=C\C[NH+]1CCOCC1 ZINC000867501238 589522837 /nfs/dbraw/zinc/52/28/37/589522837.db2.gz FHACJUDEGKTAHX-WYGGZMRJSA-N 1 2 222.288 0.013 20 30 BCEDLO C#C[C@H](C)NC(=O)/C=C/C[NH+]1CCOCC1 ZINC000867501239 589522864 /nfs/dbraw/zinc/52/28/64/589522864.db2.gz FHACJUDEGKTAHX-ZWNMCFTASA-N 1 2 222.288 0.013 20 30 BCEDLO C#C[C@@H](C)NC(=O)/C=C/C[NH+]1CCOCC1 ZINC000867501237 589522969 /nfs/dbraw/zinc/52/29/69/589522969.db2.gz FHACJUDEGKTAHX-SGUJLRQBSA-N 1 2 222.288 0.013 20 30 BCEDLO C=CCCN(C)C(=O)/C=C/C[NH+]1CCOCC1 ZINC000867684978 589530583 /nfs/dbraw/zinc/53/05/83/589530583.db2.gz XPTLLBXELJRQIK-AATRIKPKSA-N 1 2 238.331 0.909 20 30 BCEDLO C=CCCN(C)C(=O)[C@@H](O)c1c[nH+]c[nH]1 ZINC000867683909 589530816 /nfs/dbraw/zinc/53/08/16/589530816.db2.gz FGZDYCCQHYNQNV-VIFPVBQESA-N 1 2 209.249 0.478 20 30 BCEDLO C=CCN(CCOC)C(=O)[C@H](O)c1c[nH+]c[nH]1 ZINC000867755188 589533049 /nfs/dbraw/zinc/53/30/49/589533049.db2.gz FJWCFSMZILACPZ-SNVBAGLBSA-N 1 2 239.275 0.104 20 30 BCEDLO C#C[C@H](C)NC(=O)N(C)Cc1[nH]cc[nH+]1 ZINC000868515318 589562074 /nfs/dbraw/zinc/56/20/74/589562074.db2.gz XDWDXTFUGZNKNZ-QMMMGPOBSA-N 1 2 206.249 0.573 20 30 BCEDLO C#CC[C@H]1CCCN(C(=O)[C@H](O)c2c[nH+]c[nH]2)C1 ZINC000869073273 589585620 /nfs/dbraw/zinc/58/56/20/589585620.db2.gz GPYFOHAQNRXFLY-CMPLNLGQSA-N 1 2 247.298 0.705 20 30 BCEDLO C=C(C)CONC(=O)/C=C/C[NH+]1CCOCC1 ZINC000869154283 589590932 /nfs/dbraw/zinc/59/09/32/589590932.db2.gz QCOZVIBJAXHKNO-ONEGZZNKSA-N 1 2 240.303 0.499 20 30 BCEDLO C[C@]1(C#N)CCN(C(=O)[C@H](O)c2c[nH+]c[nH]2)C1 ZINC000869294168 589596545 /nfs/dbraw/zinc/59/65/45/589596545.db2.gz IKCZSMKDSSPOKG-MWLCHTKSSA-N 1 2 234.259 0.205 20 30 BCEDLO C#CC[C@H]1CCN(C(=O)[C@@H](O)c2c[nH+]c[nH]2)C1 ZINC000869393604 589603101 /nfs/dbraw/zinc/60/31/01/589603101.db2.gz OCZLKOJDRBYGGT-ONGXEEELSA-N 1 2 233.271 0.315 20 30 BCEDLO C=CC[C@H]1CCN(C(=O)[C@H](O)c2c[nH+]c[nH]2)C1 ZINC000869395353 589603548 /nfs/dbraw/zinc/60/35/48/589603548.db2.gz WJLKDYGQRSPJIT-GXSJLCMTSA-N 1 2 235.287 0.868 20 30 BCEDLO C#CC[N@@H+](C)CC(C)(C)S(C)(=O)=O ZINC000123647547 589760664 /nfs/dbraw/zinc/76/06/64/589760664.db2.gz IQSQVAQMGQJKJK-UHFFFAOYSA-N 1 2 203.307 0.375 20 30 BCEDLO C#CC[N@H+](C)CC(C)(C)S(C)(=O)=O ZINC000123647547 589760668 /nfs/dbraw/zinc/76/06/68/589760668.db2.gz IQSQVAQMGQJKJK-UHFFFAOYSA-N 1 2 203.307 0.375 20 30 BCEDLO C[C@@H](CO)NN=Cc1c[nH]c2nc[nH+]cc12 ZINC000872355059 589917222 /nfs/dbraw/zinc/91/72/22/589917222.db2.gz CZLWXHDNKQDTMJ-ZETCQYMHSA-N 1 2 219.248 0.214 20 30 BCEDLO O=C1NCCCN1N=Cc1c[nH]c2nc[nH+]cc12 ZINC000872363028 589919978 /nfs/dbraw/zinc/91/99/78/589919978.db2.gz MXYSQJDOPCPUCG-UHFFFAOYSA-N 1 2 244.258 0.659 20 30 BCEDLO C(=NN[C@@H]1CCOC1)c1c[nH]c2nc[nH+]cc12 ZINC000872370752 589922924 /nfs/dbraw/zinc/92/29/24/589922924.db2.gz DQHXVOPXRDSCQZ-SECBINFHSA-N 1 2 231.259 0.622 20 30 BCEDLO C[C@@H](CO)N(C)N=Cc1c[nH]c2nc[nH+]cc12 ZINC000872384078 589928547 /nfs/dbraw/zinc/92/85/47/589928547.db2.gz CLUDVQJRAGWZAM-QMMMGPOBSA-N 1 2 233.275 0.556 20 30 BCEDLO CC[C@@H]1COCC[N@@H+]1CCNC(=O)CC#N ZINC000874706958 590125234 /nfs/dbraw/zinc/12/52/34/590125234.db2.gz BUUHMAVPVGXWKG-SNVBAGLBSA-N 1 2 225.292 0.127 20 30 BCEDLO CC[C@@H]1COCC[N@H+]1CCNC(=O)CC#N ZINC000874706958 590125236 /nfs/dbraw/zinc/12/52/36/590125236.db2.gz BUUHMAVPVGXWKG-SNVBAGLBSA-N 1 2 225.292 0.127 20 30 BCEDLO C#C[C@@H](NC(=O)N[C@@H]1Cc2c[nH+]cn2C1)C(C)C ZINC000875593550 590166153 /nfs/dbraw/zinc/16/61/53/590166153.db2.gz FCHXZWVBCPSVLA-ZYHUDNBSSA-N 1 2 246.314 0.765 20 30 BCEDLO C=CCONC(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000875649127 590167460 /nfs/dbraw/zinc/16/74/60/590167460.db2.gz BSXSNWIDUFDNGB-MRVPVSSYSA-N 1 2 222.248 0.225 20 30 BCEDLO C=C[C@H](C)ONC(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000875700578 590168781 /nfs/dbraw/zinc/16/87/81/590168781.db2.gz LXVQUOXOVMSVOS-DTWKUNHWSA-N 1 2 236.275 0.613 20 30 BCEDLO C=C(Cl)C[NH2+]Cc1cnc(N)nc1N ZINC000877149951 590293035 /nfs/dbraw/zinc/29/30/35/590293035.db2.gz VWORCACFCDYZGP-UHFFFAOYSA-N 1 2 213.672 0.483 20 30 BCEDLO COC(=O)c1cc(C[NH2+][C@H](C)CC#N)on1 ZINC000877320524 590315787 /nfs/dbraw/zinc/31/57/87/590315787.db2.gz KJLGKLGJJLELQZ-SSDOTTSWSA-N 1 2 223.232 0.853 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)Cc1ccc(S(N)(=O)=O)o1 ZINC000877480244 590337361 /nfs/dbraw/zinc/33/73/61/590337361.db2.gz OVERDOSWFZTMIH-MRVPVSSYSA-N 1 2 242.300 0.381 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)Cc1ccc(S(N)(=O)=O)o1 ZINC000877480244 590337364 /nfs/dbraw/zinc/33/73/64/590337364.db2.gz OVERDOSWFZTMIH-MRVPVSSYSA-N 1 2 242.300 0.381 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)Cc1cn(C)nc1[N+](=O)[O-] ZINC000877479572 590337442 /nfs/dbraw/zinc/33/74/42/590337442.db2.gz FDAVZKPERFKFAA-QMMMGPOBSA-N 1 2 222.248 0.782 20 30 BCEDLO C#C[C@H](C)[N@H+](C)Cc1cn(C)nc1[N+](=O)[O-] ZINC000877479572 590337441 /nfs/dbraw/zinc/33/74/41/590337441.db2.gz FDAVZKPERFKFAA-QMMMGPOBSA-N 1 2 222.248 0.782 20 30 BCEDLO C#CC[C@H]([NH2+][C@@H](C)[C@H]1CCCO1)C(=O)OC ZINC000877583290 590366604 /nfs/dbraw/zinc/36/66/04/590366604.db2.gz OAXCRBZZWOYSJS-GARJFASQSA-N 1 2 225.288 0.708 20 30 BCEDLO C#CC[C@H]([NH2+][C@H](C)[C@H](C)OC)C(=O)OC ZINC000877583401 590366738 /nfs/dbraw/zinc/36/67/38/590366738.db2.gz QETZRMWPBXCKEC-UTLUCORTSA-N 1 2 213.277 0.564 20 30 BCEDLO CCONC(=O)C[NH2+]C[C@H](C)CCC#N ZINC000877613254 590373423 /nfs/dbraw/zinc/37/34/23/590373423.db2.gz CFFNFBAGIAEENW-SECBINFHSA-N 1 2 213.281 0.584 20 30 BCEDLO CCONC(=O)C[NH2+]C1CCC(C#N)CC1 ZINC000877613950 590373603 /nfs/dbraw/zinc/37/36/03/590373603.db2.gz STQSJLJMSBNNMD-UHFFFAOYSA-N 1 2 225.292 0.726 20 30 BCEDLO N#Cc1cccc(C[N@H+]2CCCN(C=O)CC2)n1 ZINC000877641675 590382969 /nfs/dbraw/zinc/38/29/69/590382969.db2.gz FAGVEHZFYRMRIR-UHFFFAOYSA-N 1 2 244.298 0.617 20 30 BCEDLO N#Cc1cccc(C[N@@H+]2CCCN(C=O)CC2)n1 ZINC000877641675 590382972 /nfs/dbraw/zinc/38/29/72/590382972.db2.gz FAGVEHZFYRMRIR-UHFFFAOYSA-N 1 2 244.298 0.617 20 30 BCEDLO COC(=O)CC[N@@H+](CC#N)CC[C@@H]1CCOC1 ZINC000877710078 590398102 /nfs/dbraw/zinc/39/81/02/590398102.db2.gz FCQBAWPEQAXPHU-LLVKDONJSA-N 1 2 240.303 0.802 20 30 BCEDLO COC(=O)CC[N@H+](CC#N)CC[C@@H]1CCOC1 ZINC000877710078 590398104 /nfs/dbraw/zinc/39/81/04/590398104.db2.gz FCQBAWPEQAXPHU-LLVKDONJSA-N 1 2 240.303 0.802 20 30 BCEDLO COC(=O)C1(O)C[NH+](CC(C)(C)CCC#N)C1 ZINC000877768980 590421263 /nfs/dbraw/zinc/42/12/63/590421263.db2.gz NMAVAKSONDWGBS-UHFFFAOYSA-N 1 2 240.303 0.536 20 30 BCEDLO C=CC[C@H]([NH2+][C@H](C)Cn1cccn1)C(=O)OC ZINC000878079531 590487641 /nfs/dbraw/zinc/48/76/41/590487641.db2.gz XHOHLIANKCKNDB-MNOVXSKESA-N 1 2 237.303 0.979 20 30 BCEDLO C[N@H+](CCC#N)C[C@H](O)C[C@@](C)(O)C1CC1 ZINC000878175098 590515894 /nfs/dbraw/zinc/51/58/94/590515894.db2.gz MMDLMZZJIYBYPY-VXGBXAGGSA-N 1 2 226.320 0.744 20 30 BCEDLO C[N@@H+](CCC#N)C[C@H](O)C[C@@](C)(O)C1CC1 ZINC000878175098 590515895 /nfs/dbraw/zinc/51/58/95/590515895.db2.gz MMDLMZZJIYBYPY-VXGBXAGGSA-N 1 2 226.320 0.744 20 30 BCEDLO C[C@@H](C#N)C[N@H+](CCc1nnnn1C)C1CC1 ZINC000878299071 590537175 /nfs/dbraw/zinc/53/71/75/590537175.db2.gz MLSFSVVULGPZAZ-VIFPVBQESA-N 1 2 234.307 0.377 20 30 BCEDLO C[C@@H](C#N)C[N@@H+](CCc1nnnn1C)C1CC1 ZINC000878299071 590537176 /nfs/dbraw/zinc/53/71/76/590537176.db2.gz MLSFSVVULGPZAZ-VIFPVBQESA-N 1 2 234.307 0.377 20 30 BCEDLO C#CCCCCC[N@H+]1CCN2C(=O)N=NC2C1 ZINC000878432732 590566353 /nfs/dbraw/zinc/56/63/53/590566353.db2.gz IAZUYGUACVPZBK-UHFFFAOYSA-N 1 2 234.303 0.993 20 30 BCEDLO C#CCCCCC[N@@H+]1CCN2C(=O)N=NC2C1 ZINC000878432732 590566352 /nfs/dbraw/zinc/56/63/52/590566352.db2.gz IAZUYGUACVPZBK-UHFFFAOYSA-N 1 2 234.303 0.993 20 30 BCEDLO C#CCCCCC[N@@H+]1CCn2c(n[nH]c2=O)C1 ZINC000878432732 590566355 /nfs/dbraw/zinc/56/63/55/590566355.db2.gz IAZUYGUACVPZBK-UHFFFAOYSA-N 1 2 234.303 0.993 20 30 BCEDLO C#CCCCCC[N@H+]1CCn2c(n[nH]c2=O)C1 ZINC000878432732 590566357 /nfs/dbraw/zinc/56/63/57/590566357.db2.gz IAZUYGUACVPZBK-UHFFFAOYSA-N 1 2 234.303 0.993 20 30 BCEDLO C[C@H]1CN(C)C(=O)C[N@@H+]1CC1(CC#N)CC1 ZINC000878482163 590576806 /nfs/dbraw/zinc/57/68/06/590576806.db2.gz LNPXWYFTNWASBL-JTQLQIEISA-N 1 2 221.304 0.843 20 30 BCEDLO C[C@H]1CN(C)C(=O)C[N@H+]1CC1(CC#N)CC1 ZINC000878482163 590576808 /nfs/dbraw/zinc/57/68/08/590576808.db2.gz LNPXWYFTNWASBL-JTQLQIEISA-N 1 2 221.304 0.843 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@@H+]1CC[C@](F)(CO)C1 ZINC000878568295 590592893 /nfs/dbraw/zinc/59/28/93/590592893.db2.gz JPRCYEVVOGWNJU-MWLCHTKSSA-N 1 2 231.267 0.510 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@H+]1CC[C@](F)(CO)C1 ZINC000878568295 590592894 /nfs/dbraw/zinc/59/28/94/590592894.db2.gz JPRCYEVVOGWNJU-MWLCHTKSSA-N 1 2 231.267 0.510 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@@H+]1CCCN(C=O)CC1 ZINC000878637853 590598629 /nfs/dbraw/zinc/59/86/29/590598629.db2.gz KOVIODNEBNQMQH-NSHDSACASA-N 1 2 240.303 0.268 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@H+]1CCCN(C=O)CC1 ZINC000878637853 590598631 /nfs/dbraw/zinc/59/86/31/590598631.db2.gz KOVIODNEBNQMQH-NSHDSACASA-N 1 2 240.303 0.268 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@@H+]1CC[C@](O)(C(F)F)C1 ZINC000878669633 590606943 /nfs/dbraw/zinc/60/69/43/590606943.db2.gz JCFNDEGDVALVKX-GZMMTYOYSA-N 1 2 249.257 0.806 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@H+]1CC[C@](O)(C(F)F)C1 ZINC000878669633 590606945 /nfs/dbraw/zinc/60/69/45/590606945.db2.gz JCFNDEGDVALVKX-GZMMTYOYSA-N 1 2 249.257 0.806 20 30 BCEDLO C=CC[C@H]([NH2+][C@H]1C[C@@H](O)C1(C)C)C(=O)OC ZINC000878674191 590607546 /nfs/dbraw/zinc/60/75/46/590607546.db2.gz ZLNVJWDUUUBBCZ-LPEHRKFASA-N 1 2 227.304 0.853 20 30 BCEDLO Cc1nonc1C[NH+]1C[C@@H](C)N(CC#N)[C@H](C)C1 ZINC000878773417 590621227 /nfs/dbraw/zinc/62/12/27/590621227.db2.gz XQPHBZDYMFVFNY-NXEZZACHSA-N 1 2 249.318 0.796 20 30 BCEDLO C#CC[NH2+][C@@H](c1nccn1C)C(C)(C)CO ZINC000878875053 590636888 /nfs/dbraw/zinc/63/68/88/590636888.db2.gz WIAGRZZBWIHVKO-JTQLQIEISA-N 1 2 221.304 0.703 20 30 BCEDLO C#CC[N@@H+]1CCc2nc(COC)ncc2C1 ZINC000879106499 590698012 /nfs/dbraw/zinc/69/80/12/590698012.db2.gz KHSMGKNRJMIWKX-UHFFFAOYSA-N 1 2 217.272 0.614 20 30 BCEDLO C#CC[N@H+]1CCc2nc(COC)ncc2C1 ZINC000879106499 590698016 /nfs/dbraw/zinc/69/80/16/590698016.db2.gz KHSMGKNRJMIWKX-UHFFFAOYSA-N 1 2 217.272 0.614 20 30 BCEDLO C#CC[N@H+]1C[C@H](OC)C[C@@]1(C)C(=O)OC ZINC000879153613 590704577 /nfs/dbraw/zinc/70/45/77/590704577.db2.gz IDTMZRWKVQVFRB-KOLCDFICSA-N 1 2 211.261 0.272 20 30 BCEDLO C#CC[N@@H+]1C[C@H](OC)C[C@@]1(C)C(=O)OC ZINC000879153613 590704580 /nfs/dbraw/zinc/70/45/80/590704580.db2.gz IDTMZRWKVQVFRB-KOLCDFICSA-N 1 2 211.261 0.272 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@H+](C)Cc1c[nH]nc1C ZINC000879185695 590710702 /nfs/dbraw/zinc/71/07/02/590710702.db2.gz SIAVVACUPVPBNN-SNVBAGLBSA-N 1 2 234.303 0.288 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@@H+](C)Cc1c[nH]nc1C ZINC000879185695 590710703 /nfs/dbraw/zinc/71/07/03/590710703.db2.gz SIAVVACUPVPBNN-SNVBAGLBSA-N 1 2 234.303 0.288 20 30 BCEDLO N#CCCC[N@H+]1CCC[C@H]2OCCNC(=O)[C@H]21 ZINC000879721854 590855730 /nfs/dbraw/zinc/85/57/30/590855730.db2.gz JJKIPOZMILCACN-MNOVXSKESA-N 1 2 237.303 0.270 20 30 BCEDLO N#CCCC[N@@H+]1CCC[C@H]2OCCNC(=O)[C@H]21 ZINC000879721854 590855732 /nfs/dbraw/zinc/85/57/32/590855732.db2.gz JJKIPOZMILCACN-MNOVXSKESA-N 1 2 237.303 0.270 20 30 BCEDLO C=C(C)[C@H](CO)[NH+]1CCN([S@@](C)(=N)=O)CC1 ZINC000879945470 590893833 /nfs/dbraw/zinc/89/38/33/590893833.db2.gz OVWVILONNIWNCY-MGPLVRAMSA-N 1 2 247.364 0.133 20 30 BCEDLO CCC#C[C@@H](C)[NH+]1CCN([S@@](C)(=N)=O)CC1 ZINC000879945192 590893876 /nfs/dbraw/zinc/89/38/76/590893876.db2.gz JUTNKRPEVKPVLY-BDJLRTHQSA-N 1 2 243.376 0.997 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)c2cc(C)n[nH]2)CC1 ZINC000128148932 590911651 /nfs/dbraw/zinc/91/16/51/590911651.db2.gz BIHMUQKMPQPGAT-UHFFFAOYSA-N 1 2 232.287 0.109 20 30 BCEDLO C#CCC1(O)CC[NH+](Cc2cnc[nH]2)CC1 ZINC000880484529 591057950 /nfs/dbraw/zinc/05/79/50/591057950.db2.gz ZDMDGEJVIYNUTN-UHFFFAOYSA-N 1 2 219.288 0.760 20 30 BCEDLO C=CCNC(=O)Nc1cc2n(n1)CC[N@@H+](C)C2 ZINC000880810175 591143108 /nfs/dbraw/zinc/14/31/08/591143108.db2.gz ORLJBFGHVKTEFC-UHFFFAOYSA-N 1 2 235.291 0.636 20 30 BCEDLO C=CCNC(=O)Nc1cc2n(n1)CC[N@H+](C)C2 ZINC000880810175 591143112 /nfs/dbraw/zinc/14/31/12/591143112.db2.gz ORLJBFGHVKTEFC-UHFFFAOYSA-N 1 2 235.291 0.636 20 30 BCEDLO C=CCN(C)C(=O)Nc1cc2n(n1)CC[N@H+](C)C2 ZINC000880820279 591143644 /nfs/dbraw/zinc/14/36/44/591143644.db2.gz NOFDEDZSYBVOLK-UHFFFAOYSA-N 1 2 249.318 0.978 20 30 BCEDLO C=CCN(C)C(=O)Nc1cc2n(n1)CC[N@@H+](C)C2 ZINC000880820279 591143646 /nfs/dbraw/zinc/14/36/46/591143646.db2.gz NOFDEDZSYBVOLK-UHFFFAOYSA-N 1 2 249.318 0.978 20 30 BCEDLO C#CC1(F)CN(C(=O)CCn2cc[nH+]c2)C1 ZINC000881945806 591282784 /nfs/dbraw/zinc/28/27/84/591282784.db2.gz YMEUNSYHOCKOAG-UHFFFAOYSA-N 1 2 221.235 0.457 20 30 BCEDLO C#C[C@@H](CC)NS(=O)(=O)CCn1cc[nH+]c1 ZINC000882133490 591303437 /nfs/dbraw/zinc/30/34/37/591303437.db2.gz RMLUNCDVDFNBSB-JTQLQIEISA-N 1 2 241.316 0.214 20 30 BCEDLO COc1ccc(CO[NH+]=C(N)[C@@H](C)OC)cn1 ZINC000131994391 591682390 /nfs/dbraw/zinc/68/23/90/591682390.db2.gz YPLIEIGQXFXCEV-MRVPVSSYSA-N 1 2 239.275 0.914 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)NC(C)(C)CC ZINC000884047961 591827542 /nfs/dbraw/zinc/82/75/42/591827542.db2.gz SGKKXHAZWDAYLY-VIFPVBQESA-N 1 2 242.319 0.738 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)N1CCC[C@H]1C ZINC000884132096 591858446 /nfs/dbraw/zinc/85/84/46/591858446.db2.gz GJAVNDIARFFQLY-ZJUUUORDSA-N 1 2 240.303 0.444 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)N[C@H](C)CC=C ZINC000884145295 591862571 /nfs/dbraw/zinc/86/25/71/591862571.db2.gz HEOBEHLZPPZVCH-ZJUUUORDSA-N 1 2 240.303 0.514 20 30 BCEDLO CO[C@@H](C)C(N)=[NH+]OCCCCCCO ZINC000134596873 591939302 /nfs/dbraw/zinc/93/93/02/591939302.db2.gz ZAXQRYPIHFDQMJ-VIFPVBQESA-N 1 2 218.297 0.863 20 30 BCEDLO Cc1cc(NCCN2CCNC2=O)c(C#N)c[nH+]1 ZINC000884691741 592011468 /nfs/dbraw/zinc/01/14/68/592011468.db2.gz QLXHMTIBPUHRRR-UHFFFAOYSA-N 1 2 245.286 0.121 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N1CC(=O)CC[C@@H]1C ZINC000885073783 592046166 /nfs/dbraw/zinc/04/61/66/592046166.db2.gz PGVVVJMJVSRTOH-AAEUAGOBSA-N 1 2 248.326 0.664 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N1CC(=O)CC[C@@H]1C ZINC000885073783 592046169 /nfs/dbraw/zinc/04/61/69/592046169.db2.gz PGVVVJMJVSRTOH-AAEUAGOBSA-N 1 2 248.326 0.664 20 30 BCEDLO C#CC[N@H+]1CCC[C@@H](NS(=O)(=O)C2CC2)C1 ZINC000885511289 592082343 /nfs/dbraw/zinc/08/23/43/592082343.db2.gz FFCPUVRWFJTJMQ-SNVBAGLBSA-N 1 2 242.344 0.166 20 30 BCEDLO C#CC[N@@H+]1CCC[C@@H](NS(=O)(=O)C2CC2)C1 ZINC000885511289 592082346 /nfs/dbraw/zinc/08/23/46/592082346.db2.gz FFCPUVRWFJTJMQ-SNVBAGLBSA-N 1 2 242.344 0.166 20 30 BCEDLO NC(CCO)=[NH+]OCC(=O)N1CCCCCC1 ZINC000136063481 592092189 /nfs/dbraw/zinc/09/21/89/592092189.db2.gz KCRWSJVSNJXMCR-UHFFFAOYSA-N 1 2 243.307 0.060 20 30 BCEDLO C[N@@H+](Cc1nnc[nH]1)C[C@@H](O)CC1(C#N)CCC1 ZINC000886034742 592137761 /nfs/dbraw/zinc/13/77/61/592137761.db2.gz FIWPEALENAJIRP-JTQLQIEISA-N 1 2 249.318 0.681 20 30 BCEDLO C[N@H+](Cc1nnc[nH]1)C[C@@H](O)CC1(C#N)CCC1 ZINC000886034742 592137762 /nfs/dbraw/zinc/13/77/62/592137762.db2.gz FIWPEALENAJIRP-JTQLQIEISA-N 1 2 249.318 0.681 20 30 BCEDLO CCn1c[nH+]c2c1CCN(C(=O)[C@@H](C)C#N)C2 ZINC000886621155 592278190 /nfs/dbraw/zinc/27/81/90/592278190.db2.gz CZAWKWOPODGXGM-VIFPVBQESA-N 1 2 232.287 0.947 20 30 BCEDLO C#CCNC(=O)[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000220561803 592317714 /nfs/dbraw/zinc/31/77/14/592317714.db2.gz AIDKNFGSFCQUFX-MRVPVSSYSA-N 1 2 203.245 0.264 20 30 BCEDLO C#CCNC(=O)[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000220561803 592317711 /nfs/dbraw/zinc/31/77/11/592317711.db2.gz AIDKNFGSFCQUFX-MRVPVSSYSA-N 1 2 203.245 0.264 20 30 BCEDLO COC(=O)[C@@H](C[C@H]1CCCO1)[NH2+]CCCC#N ZINC000886942508 592398912 /nfs/dbraw/zinc/39/89/12/592398912.db2.gz WGVOHWHRUYRFSW-GHMZBOCLSA-N 1 2 240.303 0.990 20 30 BCEDLO C[C@@H]1c2cccn2CC[N@H+]1CC(=O)NCCC#N ZINC000139470672 592400489 /nfs/dbraw/zinc/40/04/89/592400489.db2.gz JSYBQIBALXEBHE-LLVKDONJSA-N 1 2 246.314 0.895 20 30 BCEDLO C[C@@H]1c2cccn2CC[N@@H+]1CC(=O)NCCC#N ZINC000139470672 592400497 /nfs/dbraw/zinc/40/04/97/592400497.db2.gz JSYBQIBALXEBHE-LLVKDONJSA-N 1 2 246.314 0.895 20 30 BCEDLO C#CC[C@@H]1CCN(C(=O)NCCn2cc[nH+]c2)C1 ZINC000887341105 592482985 /nfs/dbraw/zinc/48/29/85/592482985.db2.gz VGWRYBFLEJKUEW-GFCCVEGCSA-N 1 2 246.314 0.938 20 30 BCEDLO C[C@@]1(C#N)CN(C(=O)CCn2cc[nH+]c2)CCO1 ZINC000887675008 592539900 /nfs/dbraw/zinc/53/99/00/592539900.db2.gz NOMQAFNXFJPEQS-GFCCVEGCSA-N 1 2 248.286 0.414 20 30 BCEDLO Cn1c[nH+]c(CNC(=O)c2ccc(C#N)n2C)c1 ZINC000890103854 592680216 /nfs/dbraw/zinc/68/02/16/592680216.db2.gz DUPYTSQVUBRJFJ-UHFFFAOYSA-N 1 2 243.270 0.560 20 30 BCEDLO Cc1[nH]c(C#N)cc1C(=O)NCc1cn(C)c[nH+]1 ZINC000890104857 592681196 /nfs/dbraw/zinc/68/11/96/592681196.db2.gz RRIVBQVWEYBZCP-UHFFFAOYSA-N 1 2 243.270 0.858 20 30 BCEDLO C=C[C@@](C)(O)CC(=O)NCc1cn(C)c[nH+]1 ZINC000890106696 592681939 /nfs/dbraw/zinc/68/19/39/592681939.db2.gz AXKHLGNXBHHWPK-LLVKDONJSA-N 1 2 223.276 0.363 20 30 BCEDLO CC[C@@](C)(C#N)C(=O)NCc1cn(C)c[nH+]1 ZINC000890107775 592682521 /nfs/dbraw/zinc/68/25/21/592682521.db2.gz QCFKHKOIUZEBSL-NSHDSACASA-N 1 2 220.276 0.976 20 30 BCEDLO C[N@H+](C[C@H](O)CC#N)[C@H]1CCC[C@@H]1C#N ZINC000931477700 634506467 /nfs/dbraw/zinc/50/64/67/634506467.db2.gz ZBMJTSNWYABYRE-MXWKQRLJSA-N 1 2 207.277 0.885 20 30 BCEDLO C[N@@H+](C[C@H](O)CC#N)[C@H]1CCC[C@@H]1C#N ZINC000931477700 634506471 /nfs/dbraw/zinc/50/64/71/634506471.db2.gz ZBMJTSNWYABYRE-MXWKQRLJSA-N 1 2 207.277 0.885 20 30 BCEDLO C[N@H+](C[C@H](O)CC#N)[C@H]1CCC[C@H]1C#N ZINC000931477689 634507070 /nfs/dbraw/zinc/50/70/70/634507070.db2.gz ZBMJTSNWYABYRE-AXFHLTTASA-N 1 2 207.277 0.885 20 30 BCEDLO C[N@@H+](C[C@H](O)CC#N)[C@H]1CCC[C@H]1C#N ZINC000931477689 634507074 /nfs/dbraw/zinc/50/70/74/634507074.db2.gz ZBMJTSNWYABYRE-AXFHLTTASA-N 1 2 207.277 0.885 20 30 BCEDLO C=CC[NH+]1CCN(C(=O)c2ccnnc2C)CC1 ZINC000949111235 635420582 /nfs/dbraw/zinc/42/05/82/635420582.db2.gz JVRHOLXJBDVLOX-UHFFFAOYSA-N 1 2 246.314 0.729 20 30 BCEDLO CC#CC[N@@H+]1CCCN(C(=O)c2cnon2)CC1 ZINC000982283875 635529594 /nfs/dbraw/zinc/52/95/94/635529594.db2.gz GOFFRKMICMKLMM-UHFFFAOYSA-N 1 2 248.286 0.241 20 30 BCEDLO CC#CC[N@H+]1CCCN(C(=O)c2cnon2)CC1 ZINC000982283875 635529597 /nfs/dbraw/zinc/52/95/97/635529597.db2.gz GOFFRKMICMKLMM-UHFFFAOYSA-N 1 2 248.286 0.241 20 30 BCEDLO C[C@@H](CS(C)(=O)=O)[N@H+](C)CCCC#N ZINC000069864758 631317999 /nfs/dbraw/zinc/31/79/99/631317999.db2.gz VMZYBDZCQIBBPN-VIFPVBQESA-N 1 2 218.322 0.655 20 30 BCEDLO C[C@@H](CS(C)(=O)=O)[N@@H+](C)CCCC#N ZINC000069864758 631318003 /nfs/dbraw/zinc/31/80/03/631318003.db2.gz VMZYBDZCQIBBPN-VIFPVBQESA-N 1 2 218.322 0.655 20 30 BCEDLO C=CCNC(=O)C[N@@H+](C)Cc1cccc(=O)[nH]1 ZINC000933397141 631357832 /nfs/dbraw/zinc/35/78/32/631357832.db2.gz ZSVANEUMANTAAH-UHFFFAOYSA-N 1 2 235.287 0.521 20 30 BCEDLO C=CCNC(=O)C[N@H+](C)Cc1cccc(=O)[nH]1 ZINC000933397141 631357836 /nfs/dbraw/zinc/35/78/36/631357836.db2.gz ZSVANEUMANTAAH-UHFFFAOYSA-N 1 2 235.287 0.521 20 30 BCEDLO CCN(C[C@@H](C)C#N)C(=O)C[N@@H+]1CC[C@@H]1CO ZINC000934027699 631619958 /nfs/dbraw/zinc/61/99/58/631619958.db2.gz RBOSBLXPKUESCS-WDEREUQCSA-N 1 2 239.319 0.061 20 30 BCEDLO CCN(C[C@@H](C)C#N)C(=O)C[N@H+]1CC[C@@H]1CO ZINC000934027699 631619960 /nfs/dbraw/zinc/61/99/60/631619960.db2.gz RBOSBLXPKUESCS-WDEREUQCSA-N 1 2 239.319 0.061 20 30 BCEDLO C#CC1(O)C[NH+](CC[C@@H]2CCCCO2)C1 ZINC000934449387 631840667 /nfs/dbraw/zinc/84/06/67/631840667.db2.gz VXGVTZPOODIRFO-NSHDSACASA-N 1 2 209.289 0.626 20 30 BCEDLO C=CC[C@@H]1CC[N@H+]1[C@@H](C)c1nnnn1C ZINC000934462325 631855283 /nfs/dbraw/zinc/85/52/83/631855283.db2.gz SQKZWHSXDQJOOY-DTWKUNHWSA-N 1 2 207.281 0.922 20 30 BCEDLO C=CC[C@@H]1CC[N@@H+]1[C@@H](C)c1nnnn1C ZINC000934462325 631855287 /nfs/dbraw/zinc/85/52/87/631855287.db2.gz SQKZWHSXDQJOOY-DTWKUNHWSA-N 1 2 207.281 0.922 20 30 BCEDLO CC#CC[N@@H+]1CCO[C@@]2(CCN(C(C)=O)C2)C1 ZINC000972200934 631867381 /nfs/dbraw/zinc/86/73/81/631867381.db2.gz JZHYWFNGBXXDLZ-ZDUSSCGKSA-N 1 2 236.315 0.333 20 30 BCEDLO CC#CC[N@H+]1CCO[C@@]2(CCN(C(C)=O)C2)C1 ZINC000972200934 631867386 /nfs/dbraw/zinc/86/73/86/631867386.db2.gz JZHYWFNGBXXDLZ-ZDUSSCGKSA-N 1 2 236.315 0.333 20 30 BCEDLO C#CCOCCC(=O)NCCCn1cc[nH+]c1 ZINC000157582355 632436638 /nfs/dbraw/zinc/43/66/38/632436638.db2.gz MVSNRGQMDKMHGE-UHFFFAOYSA-N 1 2 235.287 0.429 20 30 BCEDLO Nc1ccc(CN=Nc2ncccn2)c[nH+]1 ZINC000309550426 632481870 /nfs/dbraw/zinc/48/18/70/632481870.db2.gz JYLJELCUIUUHKG-UHFFFAOYSA-N 1 2 214.232 0.900 20 30 BCEDLO N#C[C@H]1CCCN(C(=O)Cc2c[nH+]c[nH]2)C1 ZINC000928231795 635838334 /nfs/dbraw/zinc/83/83/34/635838334.db2.gz NFYKJFXEPZJHEV-SECBINFHSA-N 1 2 218.260 0.714 20 30 BCEDLO C[C@H](CC#N)N[NH+]=C1CCCc2nc(N)ncc21 ZINC000814883372 636045255 /nfs/dbraw/zinc/04/52/55/636045255.db2.gz LLCYNRZPFVFROZ-MRVPVSSYSA-N 1 2 244.302 0.991 20 30 BCEDLO Cc1ncoc1C[NH2+][C@H]1CCCN(O)C1=O ZINC000895157524 636099717 /nfs/dbraw/zinc/09/97/17/636099717.db2.gz RDWPEOFLTMEGKS-QMMMGPOBSA-N 1 2 225.248 0.453 20 30 BCEDLO C[C@H](C#N)OCC[N@H+](C)Cc1cnc[nH]1 ZINC000852287116 633738551 /nfs/dbraw/zinc/73/85/51/633738551.db2.gz ABIZNOLBFRQSPA-SECBINFHSA-N 1 2 208.265 0.770 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+](C)Cc1cnc[nH]1 ZINC000852287116 633738562 /nfs/dbraw/zinc/73/85/62/633738562.db2.gz ABIZNOLBFRQSPA-SECBINFHSA-N 1 2 208.265 0.770 20 30 BCEDLO C[C@H](C#N)OCC[N@H+](C)Cc1c[nH]cn1 ZINC000852287116 633738567 /nfs/dbraw/zinc/73/85/67/633738567.db2.gz ABIZNOLBFRQSPA-SECBINFHSA-N 1 2 208.265 0.770 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+](C)Cc1c[nH]cn1 ZINC000852287116 633738575 /nfs/dbraw/zinc/73/85/75/633738575.db2.gz ABIZNOLBFRQSPA-SECBINFHSA-N 1 2 208.265 0.770 20 30 BCEDLO Cn1ncnc1CO[NH+]=C(N)Cc1ccccc1 ZINC000178307899 633841950 /nfs/dbraw/zinc/84/19/50/633841950.db2.gz VBIRNNCFABFOHP-UHFFFAOYSA-N 1 2 245.286 0.847 20 30 BCEDLO Cc1cn(C)nc1C[N@@H+]1CC[C@@](O)(CC#N)C1 ZINC000930818035 634117229 /nfs/dbraw/zinc/11/72/29/634117229.db2.gz BWNMICUDFMKXGT-LBPRGKRZSA-N 1 2 234.303 0.579 20 30 BCEDLO Cc1cn(C)nc1C[N@H+]1CC[C@@](O)(CC#N)C1 ZINC000930818035 634117235 /nfs/dbraw/zinc/11/72/35/634117235.db2.gz BWNMICUDFMKXGT-LBPRGKRZSA-N 1 2 234.303 0.579 20 30 BCEDLO CO[C@@H]1CC(=O)N(C[NH+]2CCC(C#N)CC2)C1 ZINC000189107964 634164990 /nfs/dbraw/zinc/16/49/90/634164990.db2.gz HGWZMFAPRKVLLR-LLVKDONJSA-N 1 2 237.303 0.427 20 30 BCEDLO COCCN(CC#N)C(=O)CNc1cccc[nH+]1 ZINC000909561173 636249967 /nfs/dbraw/zinc/24/99/67/636249967.db2.gz AXCLKKMJWLEURW-UHFFFAOYSA-N 1 2 248.286 0.492 20 30 BCEDLO N#CC[C@@H](NC(=O)Cc1[nH]cc[nH+]1)C(F)(F)F ZINC000928802682 636367344 /nfs/dbraw/zinc/36/73/44/636367344.db2.gz IPETWDJZVOUJMO-ZCFIWIBFSA-N 1 2 246.192 0.913 20 30 BCEDLO C#C[C@H](C)NC(=O)c1cc([C@@H]2CCC[N@@H+]2C)n[nH]1 ZINC000897434535 636665744 /nfs/dbraw/zinc/66/57/44/636665744.db2.gz VOUWICQEEWFNBF-CABZTGNLSA-N 1 2 246.314 0.928 20 30 BCEDLO C#C[C@H](C)NC(=O)c1cc([C@@H]2CCC[N@H+]2C)n[nH]1 ZINC000897434535 636665751 /nfs/dbraw/zinc/66/57/51/636665751.db2.gz VOUWICQEEWFNBF-CABZTGNLSA-N 1 2 246.314 0.928 20 30 BCEDLO C#CCCCCC(=O)N[C@@H](CO)c1c[nH+]cn1C ZINC000898887967 637061993 /nfs/dbraw/zinc/06/19/93/637061993.db2.gz GQDUBZTTXYZQBF-NSHDSACASA-N 1 2 249.314 0.763 20 30 BCEDLO COC[C@@H](C)N[NH+]=C(C)c1c[nH]c(N)n1 ZINC000901210277 637232201 /nfs/dbraw/zinc/23/22/01/637232201.db2.gz JFCOHJZQHWPQFZ-ZCFIWIBFSA-N 1 2 211.269 0.340 20 30 BCEDLO CC#CCNC(=O)CNc1cccc[nH+]1 ZINC000901260846 637240222 /nfs/dbraw/zinc/24/02/22/637240222.db2.gz RFNDFBANSVAJTF-UHFFFAOYSA-N 1 2 203.245 0.633 20 30 BCEDLO C#CC[N@H+](CN1CC(=O)N(C)C1=O)C(C)C ZINC000905750779 637898635 /nfs/dbraw/zinc/89/86/35/637898635.db2.gz ZBGAEHDRPAWTQC-UHFFFAOYSA-N 1 2 223.276 0.182 20 30 BCEDLO C#CC[N@@H+](CN1CC(=O)N(C)C1=O)C(C)C ZINC000905750779 637898636 /nfs/dbraw/zinc/89/86/36/637898636.db2.gz ZBGAEHDRPAWTQC-UHFFFAOYSA-N 1 2 223.276 0.182 20 30 BCEDLO C=CC[C@H]([NH2+]CC1(CC(N)=O)CC1)C(=O)OC ZINC000905771100 637924571 /nfs/dbraw/zinc/92/45/71/637924571.db2.gz HFIHYGDIMJYBSV-VIFPVBQESA-N 1 2 240.303 0.349 20 30 BCEDLO C=CCN(C)C(=O)/C=C(/C)C[NH+]1CCOCC1 ZINC000907519506 638401524 /nfs/dbraw/zinc/40/15/24/638401524.db2.gz YNHVUGVBBSVBKX-BENRWUELSA-N 1 2 238.331 0.909 20 30 BCEDLO C#CCN(C)C(=O)/C=C(\C)C[NH+]1CCOCC1 ZINC000907682150 638444498 /nfs/dbraw/zinc/44/44/98/638444498.db2.gz ONNDYGGNKBKMFN-ZRDIBKRKSA-N 1 2 236.315 0.357 20 30 BCEDLO N#CCC1(CNC(=O)Cc2c[nH]c[nH+]2)CC1 ZINC000907934801 638525881 /nfs/dbraw/zinc/52/58/81/638525881.db2.gz DTQCRQSEGBOURE-UHFFFAOYSA-N 1 2 218.260 0.762 20 30 BCEDLO C=CC(C)(C)NS(=O)(=O)CCn1cc[nH+]c1 ZINC000908466520 638728324 /nfs/dbraw/zinc/72/83/24/638728324.db2.gz MQGCMEJTVQNWKI-UHFFFAOYSA-N 1 2 243.332 0.767 20 30 BCEDLO C=C(C)[C@H]1OCC[C@H]1C(=O)NOCC[NH+](C)C ZINC000908526973 638998111 /nfs/dbraw/zinc/99/81/11/638998111.db2.gz CWQMMSBZMWGJMF-GHMZBOCLSA-N 1 2 242.319 0.577 20 30 BCEDLO C#CCSCC(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000908757940 639061638 /nfs/dbraw/zinc/06/16/38/639061638.db2.gz GLOILGGRTPRJSY-SECBINFHSA-N 1 2 235.312 0.290 20 30 BCEDLO Cc1cc(C)c(C(=O)N[C@H](C#N)CO)c(C)[nH+]1 ZINC000909305467 639201577 /nfs/dbraw/zinc/20/15/77/639201577.db2.gz MLJWOMOCYGPSKK-SNVBAGLBSA-N 1 2 233.271 0.621 20 30 BCEDLO CC[N@H+](Cc1cncc(C#N)c1)[C@@H]1CCNC1=O ZINC000930322833 639705488 /nfs/dbraw/zinc/70/54/88/639705488.db2.gz DBVWKJSGJZFAQW-GFCCVEGCSA-N 1 2 244.298 0.664 20 30 BCEDLO CC[N@@H+](Cc1cncc(C#N)c1)[C@@H]1CCNC1=O ZINC000930322833 639705498 /nfs/dbraw/zinc/70/54/98/639705498.db2.gz DBVWKJSGJZFAQW-GFCCVEGCSA-N 1 2 244.298 0.664 20 30 BCEDLO C#CC[NH2+]CC(=O)N1CCNCc2ccccc21 ZINC000911763891 639791853 /nfs/dbraw/zinc/79/18/53/639791853.db2.gz OIHWSIRVNKSBGI-UHFFFAOYSA-N 1 2 243.310 0.346 20 30 BCEDLO C=CCCCC[NH+]1CC(S(N)(=O)=O)C1 ZINC000930733628 639883517 /nfs/dbraw/zinc/88/35/17/639883517.db2.gz WVOOWCVGYKTOLM-UHFFFAOYSA-N 1 2 218.322 0.315 20 30 BCEDLO CC1(C(N)=O)C[NH+](Cc2cncc(C#N)c2)C1 ZINC000930810381 639913222 /nfs/dbraw/zinc/91/32/22/639913222.db2.gz PUOVZXNTVAJQLN-UHFFFAOYSA-N 1 2 230.271 0.260 20 30 BCEDLO C[C@@H]1[C@@H](C)[N@H+](C[C@H](O)CC#N)[C@@H](C)C(=O)N1C ZINC000930810577 639913523 /nfs/dbraw/zinc/91/35/23/639913523.db2.gz WNJIPSCHDZFLFV-CHWFTXMASA-N 1 2 239.319 0.200 20 30 BCEDLO C[C@@H]1[C@@H](C)[N@@H+](C[C@H](O)CC#N)[C@@H](C)C(=O)N1C ZINC000930810577 639913526 /nfs/dbraw/zinc/91/35/26/639913526.db2.gz WNJIPSCHDZFLFV-CHWFTXMASA-N 1 2 239.319 0.200 20 30 BCEDLO N#CC[C@@H](O)C[N@@H+]1CCO[C@@]2(CCSC2)C1 ZINC000930812501 639916554 /nfs/dbraw/zinc/91/65/54/639916554.db2.gz KOHWATIXRVHMOM-MNOVXSKESA-N 1 2 242.344 0.469 20 30 BCEDLO N#CC[C@@H](O)C[N@H+]1CCO[C@@]2(CCSC2)C1 ZINC000930812501 639916556 /nfs/dbraw/zinc/91/65/56/639916556.db2.gz KOHWATIXRVHMOM-MNOVXSKESA-N 1 2 242.344 0.469 20 30 BCEDLO N#CCC1CN(C(=O)CNc2cccc[nH+]2)C1 ZINC000912399510 640053033 /nfs/dbraw/zinc/05/30/33/640053033.db2.gz WPDBDRKDGSUYRO-UHFFFAOYSA-N 1 2 230.271 0.866 20 30 BCEDLO C#CC1(O)CC[NH+]([C@H](C)c2nccc(N)n2)CC1 ZINC000931149946 640078342 /nfs/dbraw/zinc/07/83/42/640078342.db2.gz UQDBLYSDSNQRGW-SNVBAGLBSA-N 1 2 246.314 0.580 20 30 BCEDLO C=CCCC[N@@H+](C)C1CS(=O)(=O)C1 ZINC000931240785 640109782 /nfs/dbraw/zinc/10/97/82/640109782.db2.gz LDODPTQCWIUULV-UHFFFAOYSA-N 1 2 203.307 0.681 20 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QBZFTCIKKNKHPU-AGIUHOORSA-N 1 2 248.326 0.331 20 30 BCEDLO CC#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@H]1CCOC1 ZINC001032309036 643486507 /nfs/dbraw/zinc/48/65/07/643486507.db2.gz QBZFTCIKKNKHPU-AGIUHOORSA-N 1 2 248.326 0.331 20 30 BCEDLO C=C(C)C[C@H](CO)NC(=O)CNc1cccc[nH+]1 ZINC000922735725 644078628 /nfs/dbraw/zinc/07/86/28/644078628.db2.gz UWLHSCJCLWPBHP-LLVKDONJSA-N 1 2 249.314 0.937 20 30 BCEDLO N#C[C@H]1CCCN(CC[NH+]2CCOCC2)C1 ZINC000079828973 644214047 /nfs/dbraw/zinc/21/40/47/644214047.db2.gz SYYOALHFIMWELD-GFCCVEGCSA-N 1 2 223.320 0.554 20 30 BCEDLO N#C[C@H]1CCC[N@H+](CCN2CCOCC2)C1 ZINC000079828973 644214054 /nfs/dbraw/zinc/21/40/54/644214054.db2.gz SYYOALHFIMWELD-GFCCVEGCSA-N 1 2 223.320 0.554 20 30 BCEDLO N#C[C@H]1CCC[N@@H+](CCN2CCOCC2)C1 ZINC000079828973 644214061 /nfs/dbraw/zinc/21/40/61/644214061.db2.gz SYYOALHFIMWELD-GFCCVEGCSA-N 1 2 223.320 0.554 20 30 BCEDLO C=CC[NH+]1CCN(C(=O)[C@H]2CCO[C@H]2C)CC1 ZINC000952419541 644388812 /nfs/dbraw/zinc/38/88/12/644388812.db2.gz XOCFCFCCUZMDIY-RYUDHWBXSA-N 1 2 238.331 0.742 20 30 BCEDLO C#C[C@H]([NH2+][C@H](C)c1nncn1C)[C@H]1CCCO1 ZINC000805749964 644759178 /nfs/dbraw/zinc/75/91/78/644759178.db2.gz CHUGGVIKEAPWQZ-OUAUKWLOSA-N 1 2 234.303 0.647 20 30 BCEDLO COC(=O)[C@@]1(F)CC[N@H+](CCO[C@H](C)C#N)C1 ZINC000801925198 644844402 /nfs/dbraw/zinc/84/44/02/644844402.db2.gz HMULJVCGKAYTSB-MWLCHTKSSA-N 1 2 244.266 0.502 20 30 BCEDLO COC(=O)[C@@]1(F)CC[N@@H+](CCO[C@H](C)C#N)C1 ZINC000801925198 644844408 /nfs/dbraw/zinc/84/44/08/644844408.db2.gz HMULJVCGKAYTSB-MWLCHTKSSA-N 1 2 244.266 0.502 20 30 BCEDLO COCCN1CC[NH+](CCO[C@H](C)C#N)CC1 ZINC000801912534 644845093 /nfs/dbraw/zinc/84/50/93/644845093.db2.gz VPWTXVVZIIZKRT-GFCCVEGCSA-N 1 2 241.335 0.179 20 30 BCEDLO Cc1[nH+]c(C(C)N=Nc2cnnn2C)cn1C ZINC000814983797 644947699 /nfs/dbraw/zinc/94/76/99/644947699.db2.gz PRTQCEDCMJTLAZ-UHFFFAOYSA-N 1 2 233.279 0.693 20 30 BCEDLO Cn1nncc1N[NH2+]C1=CC(=O)N2CCCC[C@@H]12 ZINC000814984350 644948064 /nfs/dbraw/zinc/94/80/64/644948064.db2.gz XEPJXCFLTQZPSS-VIFPVBQESA-N 1 2 248.290 0.368 20 30 BCEDLO C[C@@]1(F)CCC[N@H+](CC(=O)NCCC#N)C1 ZINC000830206056 645117269 /nfs/dbraw/zinc/11/72/69/645117269.db2.gz FCTYJLLCFQEIAX-LLVKDONJSA-N 1 2 227.283 0.840 20 30 BCEDLO C[C@@]1(F)CCC[N@@H+](CC(=O)NCCC#N)C1 ZINC000830206056 645117271 /nfs/dbraw/zinc/11/72/71/645117271.db2.gz FCTYJLLCFQEIAX-LLVKDONJSA-N 1 2 227.283 0.840 20 30 BCEDLO C#CC[C@H]1CCN(C(=O)Cc2[nH]cc[nH+]2)C1 ZINC000862575751 645701044 /nfs/dbraw/zinc/70/10/44/645701044.db2.gz ZCAFVRYMAHYJKA-JTQLQIEISA-N 1 2 217.272 0.824 20 30 BCEDLO N#CC[C@H](NC(=O)Cc1c[nH]c[nH+]1)C(F)(F)F ZINC000928800668 645860502 /nfs/dbraw/zinc/86/05/02/645860502.db2.gz OMPIKFDTYWVHKW-ZETCQYMHSA-N 1 2 246.192 0.913 20 30 BCEDLO C[C@H](CC#N)[N@H+](C)C[C@H](O)C1(O)CCCC1 ZINC000929831423 646347312 /nfs/dbraw/zinc/34/73/12/646347312.db2.gz NZDMVWDHPGWFKC-MNOVXSKESA-N 1 2 226.320 0.886 20 30 BCEDLO C[C@H](CC#N)[N@@H+](C)C[C@H](O)C1(O)CCCC1 ZINC000929831423 646347315 /nfs/dbraw/zinc/34/73/15/646347315.db2.gz NZDMVWDHPGWFKC-MNOVXSKESA-N 1 2 226.320 0.886 20 30 BCEDLO C[N@H+](CCC#N)C[C@@H]1C[C@@H]2COC[C@H]2O1 ZINC000724645551 711604242 /nfs/dbraw/zinc/60/42/42/711604242.db2.gz BSQNPGPJBDSAOX-OUAUKWLOSA-N 1 2 210.277 0.636 20 30 BCEDLO C[N@@H+](CCC#N)C[C@@H]1C[C@@H]2COC[C@H]2O1 ZINC000724645551 711604244 /nfs/dbraw/zinc/60/42/44/711604244.db2.gz BSQNPGPJBDSAOX-OUAUKWLOSA-N 1 2 210.277 0.636 20 30 BCEDLO C#CCCS(=O)(=O)N1CC[NH+](C(C)C)CC1 ZINC000711064909 712278083 /nfs/dbraw/zinc/27/80/83/712278083.db2.gz HWMXPWGDGZAGPM-UHFFFAOYSA-N 1 2 244.360 0.366 20 30 BCEDLO CC#CC[N@H+](C)Cc1[nH]nc2c1COCC2 ZINC000930590138 712713026 /nfs/dbraw/zinc/71/30/26/712713026.db2.gz RKQLFQYRDNNNGD-UHFFFAOYSA-N 1 2 219.288 0.938 20 30 BCEDLO CC#CC[N@@H+](C)Cc1[nH]nc2c1COCC2 ZINC000930590138 712713027 /nfs/dbraw/zinc/71/30/27/712713027.db2.gz RKQLFQYRDNNNGD-UHFFFAOYSA-N 1 2 219.288 0.938 20 30 BCEDLO CC(=O)[C@](C)(O)C[N@@H+]1CCC[C@@H](C#N)C1 ZINC000932154554 712716154 /nfs/dbraw/zinc/71/61/54/712716154.db2.gz KRCHSJYTMCNUGJ-WDEREUQCSA-N 1 2 210.277 0.562 20 30 BCEDLO CC(=O)[C@](C)(O)C[N@H+]1CCC[C@@H](C#N)C1 ZINC000932154554 712716155 /nfs/dbraw/zinc/71/61/55/712716155.db2.gz KRCHSJYTMCNUGJ-WDEREUQCSA-N 1 2 210.277 0.562 20 30 BCEDLO Cn1cc(CC[N@H+]2CCC[C@H](C#N)C2)nn1 ZINC000932153306 712715739 /nfs/dbraw/zinc/71/57/39/712715739.db2.gz ZBBCWOUPGDEVRV-SNVBAGLBSA-N 1 2 219.292 0.593 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1[nH]ncc1C)[C@H]1CCCO1 ZINC000393747027 710672297 /nfs/dbraw/zinc/67/22/97/710672297.db2.gz NGDQUJHHZMUAGY-ZYHUDNBSSA-N 1 2 219.288 0.989 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1n[nH]cc1C)[C@H]1CCCO1 ZINC000393747027 710672301 /nfs/dbraw/zinc/67/23/01/710672301.db2.gz NGDQUJHHZMUAGY-ZYHUDNBSSA-N 1 2 219.288 0.989 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@@H]1C[C@H]2CC[C@@H]1O2 ZINC001038720967 710704459 /nfs/dbraw/zinc/70/44/59/710704459.db2.gz VQLHSKNZZBIEKR-LPWJVIDDSA-N 1 2 248.326 0.378 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@@H]1C[C@H]2CC[C@@H]1O2 ZINC001038720967 710704463 /nfs/dbraw/zinc/70/44/63/710704463.db2.gz VQLHSKNZZBIEKR-LPWJVIDDSA-N 1 2 248.326 0.378 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1oncc1C ZINC001038871277 710712089 /nfs/dbraw/zinc/71/20/89/710712089.db2.gz AVUPUTUNLXMSDK-NSHDSACASA-N 1 2 247.298 0.810 20 30 BCEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1oncc1C ZINC001038871277 710712092 /nfs/dbraw/zinc/71/20/92/710712092.db2.gz AVUPUTUNLXMSDK-NSHDSACASA-N 1 2 247.298 0.810 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cn(CC)cn1 ZINC001038920920 710713691 /nfs/dbraw/zinc/71/36/91/710713691.db2.gz HNMIGEKETSQEJM-LLVKDONJSA-N 1 2 246.314 0.340 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cn(CC)cn1 ZINC001038920920 710713695 /nfs/dbraw/zinc/71/36/95/710713695.db2.gz HNMIGEKETSQEJM-LLVKDONJSA-N 1 2 246.314 0.340 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1[nH]cnc1CC ZINC001038980136 710715464 /nfs/dbraw/zinc/71/54/64/710715464.db2.gz WLNRLBOQCVQYGR-SNVBAGLBSA-N 1 2 246.314 0.409 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1[nH]cnc1CC ZINC001038980136 710715468 /nfs/dbraw/zinc/71/54/68/710715468.db2.gz WLNRLBOQCVQYGR-SNVBAGLBSA-N 1 2 246.314 0.409 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1[nH]cnc1CC ZINC001038980134 710715709 /nfs/dbraw/zinc/71/57/09/710715709.db2.gz WLNRLBOQCVQYGR-JTQLQIEISA-N 1 2 246.314 0.409 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1[nH]cnc1CC ZINC001038980134 710715714 /nfs/dbraw/zinc/71/57/14/710715714.db2.gz WLNRLBOQCVQYGR-JTQLQIEISA-N 1 2 246.314 0.409 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1nonc1C ZINC001039081426 710719948 /nfs/dbraw/zinc/71/99/48/710719948.db2.gz ICRUUBVJMZSFMO-JTQLQIEISA-N 1 2 248.286 0.205 20 30 BCEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1nonc1C ZINC001039081426 710719953 /nfs/dbraw/zinc/71/99/53/710719953.db2.gz ICRUUBVJMZSFMO-JTQLQIEISA-N 1 2 248.286 0.205 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)c2ccc(=O)[nH]n2)C1 ZINC001042437627 710782285 /nfs/dbraw/zinc/78/22/85/710782285.db2.gz YVFBXRBIJQUXBT-UHFFFAOYSA-N 1 2 248.286 0.124 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)[C@H]2CCCO2)C1 ZINC001042448946 710784730 /nfs/dbraw/zinc/78/47/30/710784730.db2.gz ODKZPESJLLYJHV-GFCCVEGCSA-N 1 2 236.315 0.331 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)[C@@H]2CCCO2)C1 ZINC001042448947 710784954 /nfs/dbraw/zinc/78/49/54/710784954.db2.gz ODKZPESJLLYJHV-LBPRGKRZSA-N 1 2 236.315 0.331 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)c2ncoc2C)C1 ZINC001042521301 710790049 /nfs/dbraw/zinc/79/00/49/710790049.db2.gz USROBKRTXWPQBC-UHFFFAOYSA-N 1 2 247.298 0.763 20 30 BCEDLO C=C(C)C[NH+]1CC(N(C)C(=O)c2ncc[nH]2)C1 ZINC001042694758 710796161 /nfs/dbraw/zinc/79/61/61/710796161.db2.gz UQTCEUGKJKNZJL-UHFFFAOYSA-N 1 2 234.303 0.742 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)c2n[nH]cc2C)C1 ZINC001042702100 710798094 /nfs/dbraw/zinc/79/80/94/710798094.db2.gz MSXUWHKXXIBMEZ-UHFFFAOYSA-N 1 2 246.314 0.498 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)c2conc2C)C1 ZINC001043727128 710812657 /nfs/dbraw/zinc/81/26/57/710812657.db2.gz NBXSPNXDXALWEC-UHFFFAOYSA-N 1 2 247.298 0.763 20 30 BCEDLO C=C(C)C[NH+]1CC(N(C)C(=O)c2ccn(C)n2)C1 ZINC001044292349 710823867 /nfs/dbraw/zinc/82/38/67/710823867.db2.gz QBIOURWTTAIOSG-UHFFFAOYSA-N 1 2 248.330 0.752 20 30 BCEDLO C=CCC[N@@H+]1CCOC[C@@H]1CNC(=O)C1CC1 ZINC001050779208 710955125 /nfs/dbraw/zinc/95/51/25/710955125.db2.gz CACJQYZWMANQNX-LBPRGKRZSA-N 1 2 238.331 0.790 20 30 BCEDLO C=CCC[N@H+]1CCOC[C@@H]1CNC(=O)C1CC1 ZINC001050779208 710955126 /nfs/dbraw/zinc/95/51/26/710955126.db2.gz CACJQYZWMANQNX-LBPRGKRZSA-N 1 2 238.331 0.790 20 30 BCEDLO CC#CC[NH+]1CCN([C@H]2CCN(C(C)=O)C2)CC1 ZINC001051963569 710960670 /nfs/dbraw/zinc/96/06/70/710960670.db2.gz XKIUHGHAUPZGHD-AWEZNQCLSA-N 1 2 249.358 0.248 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1CCOCC12CCCC2 ZINC000388551592 711062982 /nfs/dbraw/zinc/06/29/82/711062982.db2.gz PZIZVERNTGOKIG-UHFFFAOYSA-N 1 2 236.315 0.381 20 30 BCEDLO C#CCNC(=O)C[N@H+]1CCOCC12CCCC2 ZINC000388551592 711062985 /nfs/dbraw/zinc/06/29/85/711062985.db2.gz PZIZVERNTGOKIG-UHFFFAOYSA-N 1 2 236.315 0.381 20 30 BCEDLO CC#CCOC(=O)CCc1ccc(N)[nH+]c1 ZINC000390299747 711111804 /nfs/dbraw/zinc/11/18/04/711111804.db2.gz CBDCKGIHBKEKQW-UHFFFAOYSA-N 1 2 218.256 0.993 20 30 BCEDLO Cn1cc(C[NH2+]CC#Cc2ccccc2)nn1 ZINC000389834885 711090334 /nfs/dbraw/zinc/09/03/34/711090334.db2.gz MOCTWESKLKECBF-UHFFFAOYSA-N 1 2 226.283 0.956 20 30 BCEDLO C=CC[N@H+]1CCO[C@H]2CCN(C(C)=O)C[C@@H]21 ZINC001074115740 711441327 /nfs/dbraw/zinc/44/13/27/711441327.db2.gz QIBSCYZGIXTXAG-RYUDHWBXSA-N 1 2 224.304 0.494 20 30 BCEDLO C=CC[N@@H+]1CCO[C@H]2CCN(C(C)=O)C[C@@H]21 ZINC001074115740 711441330 /nfs/dbraw/zinc/44/13/30/711441330.db2.gz QIBSCYZGIXTXAG-RYUDHWBXSA-N 1 2 224.304 0.494 20 30 BCEDLO C=CC[N@H+]1CCO[C@@H]2CCN(C(C)=O)C[C@@H]21 ZINC001074115739 711442044 /nfs/dbraw/zinc/44/20/44/711442044.db2.gz QIBSCYZGIXTXAG-NWDGAFQWSA-N 1 2 224.304 0.494 20 30 BCEDLO C=CC[N@@H+]1CCO[C@@H]2CCN(C(C)=O)C[C@@H]21 ZINC001074115739 711442045 /nfs/dbraw/zinc/44/20/45/711442045.db2.gz QIBSCYZGIXTXAG-NWDGAFQWSA-N 1 2 224.304 0.494 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1c(C)ccn1C ZINC001038192274 711482245 /nfs/dbraw/zinc/48/22/45/711482245.db2.gz WNJNYPHNHUDKPG-GFCCVEGCSA-N 1 2 245.326 0.771 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1c(C)ccn1C ZINC001038192274 711482243 /nfs/dbraw/zinc/48/22/43/711482243.db2.gz WNJNYPHNHUDKPG-GFCCVEGCSA-N 1 2 245.326 0.771 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1ccc(C)nn1 ZINC001038240481 711594915 /nfs/dbraw/zinc/59/49/15/711594915.db2.gz PPCBUODRSUDHBJ-LLVKDONJSA-N 1 2 244.298 0.222 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccc(C)nn1 ZINC001038240481 711594917 /nfs/dbraw/zinc/59/49/17/711594917.db2.gz PPCBUODRSUDHBJ-LLVKDONJSA-N 1 2 244.298 0.222 20 30 BCEDLO C[N@H+](CCC#N)C[C@@H]1C[C@H]2COC[C@@H]2O1 ZINC000724645549 711603841 /nfs/dbraw/zinc/60/38/41/711603841.db2.gz BSQNPGPJBDSAOX-DCAQKATOSA-N 1 2 210.277 0.636 20 30 BCEDLO C[N@@H+](CCC#N)C[C@@H]1C[C@H]2COC[C@@H]2O1 ZINC000724645549 711603843 /nfs/dbraw/zinc/60/38/43/711603843.db2.gz BSQNPGPJBDSAOX-DCAQKATOSA-N 1 2 210.277 0.636 20 30 BCEDLO CNC(=O)[C@H]1CCC[N@@H+]1Cc1cncc(C#N)c1 ZINC000721536347 711619181 /nfs/dbraw/zinc/61/91/81/711619181.db2.gz UXBHCKVHOOOSLR-GFCCVEGCSA-N 1 2 244.298 0.664 20 30 BCEDLO CNC(=O)[C@H]1CCC[N@H+]1Cc1cncc(C#N)c1 ZINC000721536347 711619183 /nfs/dbraw/zinc/61/91/83/711619183.db2.gz UXBHCKVHOOOSLR-GFCCVEGCSA-N 1 2 244.298 0.664 20 30 BCEDLO N#Cc1cncc(C[N@H+]2CC[C@@H](NC(N)=O)C2)c1 ZINC000721539102 711620199 /nfs/dbraw/zinc/62/01/99/711620199.db2.gz JNSVNJSJJRIBHR-LLVKDONJSA-N 1 2 245.286 0.196 20 30 BCEDLO N#Cc1cncc(C[N@@H+]2CC[C@@H](NC(N)=O)C2)c1 ZINC000721539102 711620200 /nfs/dbraw/zinc/62/02/00/711620200.db2.gz JNSVNJSJJRIBHR-LLVKDONJSA-N 1 2 245.286 0.196 20 30 BCEDLO C=CCS(=O)(=O)CC[NH2+]Cc1cc[nH]n1 ZINC000393757608 711677228 /nfs/dbraw/zinc/67/72/28/711677228.db2.gz HFGILNJPNXGDEV-UHFFFAOYSA-N 1 2 229.305 0.100 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@@H]1CCCCO1 ZINC001038154893 711753213 /nfs/dbraw/zinc/75/32/13/711753213.db2.gz QDRLQWHZXWTPAP-RYUDHWBXSA-N 1 2 236.315 0.379 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@@H]1CCCCO1 ZINC001038154893 711753214 /nfs/dbraw/zinc/75/32/14/711753214.db2.gz QDRLQWHZXWTPAP-RYUDHWBXSA-N 1 2 236.315 0.379 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1cocn1 ZINC001038109603 711795983 /nfs/dbraw/zinc/79/59/83/711795983.db2.gz JZZPGSLUHBIEJA-JTQLQIEISA-N 1 2 233.271 0.502 20 30 BCEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1cocn1 ZINC001038109603 711795985 /nfs/dbraw/zinc/79/59/85/711795985.db2.gz JZZPGSLUHBIEJA-JTQLQIEISA-N 1 2 233.271 0.502 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1cccn1C ZINC001038060593 711797076 /nfs/dbraw/zinc/79/70/76/711797076.db2.gz BUOAVEBQWVBPEN-LBPRGKRZSA-N 1 2 245.326 0.853 20 30 BCEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1cccn1C ZINC001038060593 711797077 /nfs/dbraw/zinc/79/70/77/711797077.db2.gz BUOAVEBQWVBPEN-LBPRGKRZSA-N 1 2 245.326 0.853 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1ccccc1O ZINC001038060622 711797110 /nfs/dbraw/zinc/79/71/10/711797110.db2.gz BGZWEHIRJVWVPE-LLVKDONJSA-N 1 2 244.294 0.830 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccccc1O ZINC001038060622 711797111 /nfs/dbraw/zinc/79/71/11/711797111.db2.gz BGZWEHIRJVWVPE-LLVKDONJSA-N 1 2 244.294 0.830 20 30 BCEDLO C#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)c2ccccc2)C1 ZINC001076690689 711808089 /nfs/dbraw/zinc/80/80/89/711808089.db2.gz PZMIPIWPENWRIW-CHWSQXEVSA-N 1 2 244.294 0.095 20 30 BCEDLO C#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)c2ccccc2)C1 ZINC001076690689 711808090 /nfs/dbraw/zinc/80/80/90/711808090.db2.gz PZMIPIWPENWRIW-CHWSQXEVSA-N 1 2 244.294 0.095 20 30 BCEDLO CC#CCC[N@@H+](C)CCS(=O)(=O)CC ZINC000157223607 711827256 /nfs/dbraw/zinc/82/72/56/711827256.db2.gz VKWAQCHFMQCUIV-UHFFFAOYSA-N 1 2 217.334 0.766 20 30 BCEDLO CC#CCC[N@H+](C)CCS(=O)(=O)CC ZINC000157223607 711827257 /nfs/dbraw/zinc/82/72/57/711827257.db2.gz VKWAQCHFMQCUIV-UHFFFAOYSA-N 1 2 217.334 0.766 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)Cc2cc(C)n[nH]2)C1 ZINC001030208544 711828034 /nfs/dbraw/zinc/82/80/34/711828034.db2.gz LDLFXVFIYIWOIT-UHFFFAOYSA-N 1 2 248.330 0.637 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)Cc2cc(C)[nH]n2)C1 ZINC001030208544 711828035 /nfs/dbraw/zinc/82/80/35/711828035.db2.gz LDLFXVFIYIWOIT-UHFFFAOYSA-N 1 2 248.330 0.637 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cc(CC)n[nH]1 ZINC001038069228 711881633 /nfs/dbraw/zinc/88/16/33/711881633.db2.gz WDFUKUAJCQEUKT-LLVKDONJSA-N 1 2 246.314 0.409 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cc(CC)n[nH]1 ZINC001038069228 711881635 /nfs/dbraw/zinc/88/16/35/711881635.db2.gz WDFUKUAJCQEUKT-LLVKDONJSA-N 1 2 246.314 0.409 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@H]1C[C@@H]1C ZINC001038601611 711903675 /nfs/dbraw/zinc/90/36/75/711903675.db2.gz FGDDUFMHZUYASC-DCAQKATOSA-N 1 2 206.289 0.466 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@H]1C[C@@H]1C ZINC001038601611 711903676 /nfs/dbraw/zinc/90/36/76/711903676.db2.gz FGDDUFMHZUYASC-DCAQKATOSA-N 1 2 206.289 0.466 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@H]1C[C@@H]1C ZINC001038601609 711903680 /nfs/dbraw/zinc/90/36/80/711903680.db2.gz FGDDUFMHZUYASC-AXFHLTTASA-N 1 2 206.289 0.466 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@H]1C[C@@H]1C ZINC001038601609 711903681 /nfs/dbraw/zinc/90/36/81/711903681.db2.gz FGDDUFMHZUYASC-AXFHLTTASA-N 1 2 206.289 0.466 20 30 BCEDLO C=CC[N@@H+]1CC[C@H]1CNC(=O)c1cnsn1 ZINC001038075879 711906019 /nfs/dbraw/zinc/90/60/19/711906019.db2.gz JASBCWMEMBICEQ-QMMMGPOBSA-N 1 2 238.316 0.528 20 30 BCEDLO C=CC[N@H+]1CC[C@H]1CNC(=O)c1cnsn1 ZINC001038075879 711906020 /nfs/dbraw/zinc/90/60/20/711906020.db2.gz JASBCWMEMBICEQ-QMMMGPOBSA-N 1 2 238.316 0.528 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1[nH]ccc1C ZINC001032383333 711915964 /nfs/dbraw/zinc/91/59/64/711915964.db2.gz ZKMPYZAZIWHMHT-RYUDHWBXSA-N 1 2 243.310 0.855 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1[nH]ccc1C ZINC001032383333 711915965 /nfs/dbraw/zinc/91/59/65/711915965.db2.gz ZKMPYZAZIWHMHT-RYUDHWBXSA-N 1 2 243.310 0.855 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1n[nH]cc1C ZINC001032395529 711916838 /nfs/dbraw/zinc/91/68/38/711916838.db2.gz IVXJNCVXMJPYFM-QWRGUYRKSA-N 1 2 244.298 0.250 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1n[nH]cc1C ZINC001032395529 711916841 /nfs/dbraw/zinc/91/68/41/711916841.db2.gz IVXJNCVXMJPYFM-QWRGUYRKSA-N 1 2 244.298 0.250 20 30 BCEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cc[nH]c1 ZINC001032414842 711917855 /nfs/dbraw/zinc/91/78/55/711917855.db2.gz JUHBGHMGTZYJPI-RYUDHWBXSA-N 1 2 229.283 0.547 20 30 BCEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cc[nH]c1 ZINC001032414842 711917856 /nfs/dbraw/zinc/91/78/56/711917856.db2.gz JUHBGHMGTZYJPI-RYUDHWBXSA-N 1 2 229.283 0.547 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccn[nH]1 ZINC001038078891 711937336 /nfs/dbraw/zinc/93/73/36/711937336.db2.gz VEJHZUQOPBNPRX-SNVBAGLBSA-N 1 2 232.287 0.237 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1ccn[nH]1 ZINC001038078891 711937338 /nfs/dbraw/zinc/93/73/38/711937338.db2.gz VEJHZUQOPBNPRX-SNVBAGLBSA-N 1 2 232.287 0.237 20 30 BCEDLO C#CC1(O)CC[NH+]([C@@H](C)C(=O)OC)CC1 ZINC000708142946 712183072 /nfs/dbraw/zinc/18/30/72/712183072.db2.gz QLCWQLXFICNESK-VIFPVBQESA-N 1 2 211.261 0.008 20 30 BCEDLO C#CC[C@@H](COC)[NH2+]Cc1nnc(C)s1 ZINC000716393013 712558018 /nfs/dbraw/zinc/55/80/18/712558018.db2.gz HHTQDNJKQQTDON-VIFPVBQESA-N 1 2 225.317 0.974 20 30 BCEDLO N#CCCN1CCN(C(=O)Cc2[nH]cc[nH+]2)CC1 ZINC000827478812 712593456 /nfs/dbraw/zinc/59/34/56/712593456.db2.gz HZQWSYJWHGTLNI-UHFFFAOYSA-N 1 2 247.302 0.010 20 30 BCEDLO C#C[C@@H]1CCC[N@@H+](CC(=O)Nc2ccon2)C1 ZINC000847026975 712608291 /nfs/dbraw/zinc/60/82/91/712608291.db2.gz ITJQGABDTZFIOD-SNVBAGLBSA-N 1 2 233.271 0.958 20 30 BCEDLO C#C[C@@H]1CCC[N@H+](CC(=O)Nc2ccon2)C1 ZINC000847026975 712608292 /nfs/dbraw/zinc/60/82/92/712608292.db2.gz ITJQGABDTZFIOD-SNVBAGLBSA-N 1 2 233.271 0.958 20 30 BCEDLO C=CCC1(O)CC[NH+]([C@@H]2CCOC2=O)CC1 ZINC000717423758 712658237 /nfs/dbraw/zinc/65/82/37/712658237.db2.gz KSZWAPHFEHCMPJ-SNVBAGLBSA-N 1 2 225.288 0.705 20 30 BCEDLO CC#CC[C@@H](CO)Nc1cc(NC)[nH+]cn1 ZINC000717706933 712662755 /nfs/dbraw/zinc/66/27/55/712662755.db2.gz PXJSVQSKBXGISH-VIFPVBQESA-N 1 2 220.276 0.705 20 30 BCEDLO CC#CC[C@@H](CO)Nc1cc(NC)nc[nH+]1 ZINC000717706933 712662756 /nfs/dbraw/zinc/66/27/56/712662756.db2.gz PXJSVQSKBXGISH-VIFPVBQESA-N 1 2 220.276 0.705 20 30 BCEDLO CC#CC[C@H](CO)Nc1cc(NC)[nH+]cn1 ZINC000717706932 712662885 /nfs/dbraw/zinc/66/28/85/712662885.db2.gz PXJSVQSKBXGISH-SECBINFHSA-N 1 2 220.276 0.705 20 30 BCEDLO CC#CC[C@H](CO)Nc1cc(NC)nc[nH+]1 ZINC000717706932 712662886 /nfs/dbraw/zinc/66/28/86/712662886.db2.gz PXJSVQSKBXGISH-SECBINFHSA-N 1 2 220.276 0.705 20 30 BCEDLO Cn1cc(CC[N@@H+]2CCC[C@H](C#N)C2)nn1 ZINC000932153306 712715738 /nfs/dbraw/zinc/71/57/38/712715738.db2.gz ZBBCWOUPGDEVRV-SNVBAGLBSA-N 1 2 219.292 0.593 20 30 BCEDLO C#CCC[C@@H](O)CNc1[nH+]cnc2c1cnn2C ZINC000717922646 712734010 /nfs/dbraw/zinc/73/40/10/712734010.db2.gz ZCBODEDKVJVADK-SECBINFHSA-N 1 2 245.286 0.550 20 30 BCEDLO CC[C@H](C#N)NC(=O)[C@@H]1C[C@H]1c1c[nH+]c[nH]1 ZINC000602089213 349435895 /nfs/dbraw/zinc/43/58/95/349435895.db2.gz SPYQLEXJUJTTIU-IWSPIJDZSA-N 1 2 218.260 0.932 20 30 BCEDLO CC[C@H](C#N)NC(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1 ZINC000602089213 349435902 /nfs/dbraw/zinc/43/59/02/349435902.db2.gz SPYQLEXJUJTTIU-IWSPIJDZSA-N 1 2 218.260 0.932 20 30 BCEDLO CC[C@](C)(C#N)C(=O)NC[C@H]1COCC[N@@H+]1C ZINC000600422154 343977140 /nfs/dbraw/zinc/97/71/40/343977140.db2.gz SJYOODHBJCOTBM-CMPLNLGQSA-N 1 2 239.319 0.373 20 30 BCEDLO CC[C@](C)(C#N)C(=O)NC[C@H]1COCC[N@H+]1C ZINC000600422154 343977141 /nfs/dbraw/zinc/97/71/41/343977141.db2.gz SJYOODHBJCOTBM-CMPLNLGQSA-N 1 2 239.319 0.373 20 30 BCEDLO C=C(C)C[NH+]1CCN(Cc2n[nH]c(C)n2)CC1 ZINC000605422551 343978369 /nfs/dbraw/zinc/97/83/69/343978369.db2.gz IGFZJOZQHNIXMU-UHFFFAOYSA-N 1 2 235.335 0.807 20 30 BCEDLO C[C@H](C#N)CNC(=O)N(C)Cc1[nH]cc[nH+]1 ZINC000602285957 349493304 /nfs/dbraw/zinc/49/33/04/349493304.db2.gz DWHSXYHQKSUHNQ-MRVPVSSYSA-N 1 2 221.264 0.711 20 30 BCEDLO C[N@@H+]1CCOC[C@H]1CNC(=O)CCCC#N ZINC000600422997 343978890 /nfs/dbraw/zinc/97/88/90/343978890.db2.gz YRLRMGHESZIFKT-SNVBAGLBSA-N 1 2 225.292 0.127 20 30 BCEDLO C[N@H+]1CCOC[C@H]1CNC(=O)CCCC#N ZINC000600422997 343978891 /nfs/dbraw/zinc/97/88/91/343978891.db2.gz YRLRMGHESZIFKT-SNVBAGLBSA-N 1 2 225.292 0.127 20 30 BCEDLO C#CCN(C(=O)NCc1[nH+]ccn1C)C1CC1 ZINC000274173842 398150102 /nfs/dbraw/zinc/15/01/02/398150102.db2.gz WXLBHYBLDXNZBU-UHFFFAOYSA-N 1 2 232.287 0.727 20 30 BCEDLO Cc1cc(C[NH2+]Cc2nnn(C)n2)ccc1C#N ZINC000362964321 178029128 /nfs/dbraw/zinc/02/91/28/178029128.db2.gz TUUBNOGXFHSUQL-UHFFFAOYSA-N 1 2 242.286 0.680 20 30 BCEDLO Cc1cc(N)nc(SC[C@H](O)CC#N)[nH+]1 ZINC000287567537 178110240 /nfs/dbraw/zinc/11/02/40/178110240.db2.gz PMBQMPBDVRIEBI-SSDOTTSWSA-N 1 2 224.289 0.734 20 30 BCEDLO CCC[C@@H]1C(=O)NCC[N@H+]1CC#CCOC ZINC000677991545 488170760 /nfs/dbraw/zinc/17/07/60/488170760.db2.gz VIFLFHGUDAJYJN-LLVKDONJSA-N 1 2 224.304 0.237 20 30 BCEDLO CCC[C@@H]1C(=O)NCC[N@@H+]1CC#CCOC ZINC000677991545 488170765 /nfs/dbraw/zinc/17/07/65/488170765.db2.gz VIFLFHGUDAJYJN-LLVKDONJSA-N 1 2 224.304 0.237 20 30 BCEDLO C[C@@H](C#N)CNC(=O)NCCCn1cc[nH+]c1 ZINC000175599411 365564509 /nfs/dbraw/zinc/56/45/09/365564509.db2.gz XJMWREGCCXAACO-JTQLQIEISA-N 1 2 235.291 0.732 20 30 BCEDLO C#CC[NH+](CC#C)CC(=O)N1CCC(C)CC1 ZINC000076185593 398226697 /nfs/dbraw/zinc/22/66/97/398226697.db2.gz TTYNFKSVTQYUKP-UHFFFAOYSA-N 1 2 232.327 0.813 20 30 BCEDLO Cn1cc(C[N@@H+]2CC[C@@](F)(CO)C2)cc1C#N ZINC000334169254 136223599 /nfs/dbraw/zinc/22/35/99/136223599.db2.gz BCPPXUIAVSIEBS-LBPRGKRZSA-N 1 2 237.278 0.803 20 30 BCEDLO Cn1cc(C[N@H+]2CC[C@@](F)(CO)C2)cc1C#N ZINC000334169254 136223600 /nfs/dbraw/zinc/22/36/00/136223600.db2.gz BCPPXUIAVSIEBS-LBPRGKRZSA-N 1 2 237.278 0.803 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)NCc1ccc(OC)cc1 ZINC000192235080 398247452 /nfs/dbraw/zinc/24/74/52/398247452.db2.gz GVJIWOMSOZFKMC-UHFFFAOYSA-N 1 2 246.310 0.876 20 30 BCEDLO C#CC[N@H+](C)CC(=O)NCc1ccc(OC)cc1 ZINC000192235080 398247455 /nfs/dbraw/zinc/24/74/55/398247455.db2.gz GVJIWOMSOZFKMC-UHFFFAOYSA-N 1 2 246.310 0.876 20 30 BCEDLO C#CCCNC(=O)[C@H]1CC(F)(F)C[NH2+]1 ZINC000307712370 349554332 /nfs/dbraw/zinc/55/43/32/349554332.db2.gz WUKPTHCDNRXDRF-SSDOTTSWSA-N 1 2 202.204 0.123 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)Cc1cccnc1 ZINC000576759199 365679072 /nfs/dbraw/zinc/67/90/72/365679072.db2.gz UZVMPTNTNFLOLI-ZDUSSCGKSA-N 1 2 246.314 0.584 20 30 BCEDLO Cc1c[nH]c(CN2CCO[C@H](C#N)C2)[nH+]1 ZINC000600117307 342673986 /nfs/dbraw/zinc/67/39/86/342673986.db2.gz LNIBDYFPUOMJGJ-SECBINFHSA-N 1 2 206.249 0.443 20 30 BCEDLO Cc1[nH]c(CN2CCO[C@@H](C#N)C2)[nH+]c1C ZINC000600118594 342674583 /nfs/dbraw/zinc/67/45/83/342674583.db2.gz ZAUNMYFEBUSXDK-JTQLQIEISA-N 1 2 220.276 0.751 20 30 BCEDLO Cc1c[nH]c(CN2CC[C@@](O)(CC#N)C2)[nH+]1 ZINC000600166439 342694068 /nfs/dbraw/zinc/69/40/68/342694068.db2.gz CTXYDUUPFZPCGF-NSHDSACASA-N 1 2 220.276 0.569 20 30 BCEDLO N#C[C@@H]1CCC[C@@H]([NH2+]Cc2c[nH]nn2)C1 ZINC000600177039 342696457 /nfs/dbraw/zinc/69/64/57/342696457.db2.gz LSZYVNGHKUPCLK-RKDXNWHRSA-N 1 2 205.265 0.977 20 30 BCEDLO N#C[C@@H]1CCC[C@@H]([NH2+]Cc2cn[nH]n2)C1 ZINC000600177039 342696458 /nfs/dbraw/zinc/69/64/58/342696458.db2.gz LSZYVNGHKUPCLK-RKDXNWHRSA-N 1 2 205.265 0.977 20 30 BCEDLO CC#CC[N@@H+]1CCC[C@@H](NS(C)(=O)=O)C1 ZINC000157673959 342814891 /nfs/dbraw/zinc/81/48/91/342814891.db2.gz AURQZGHSWWLRBP-SNVBAGLBSA-N 1 2 230.333 0.023 20 30 BCEDLO CC#CC[N@H+]1CCC[C@@H](NS(C)(=O)=O)C1 ZINC000157673959 342814892 /nfs/dbraw/zinc/81/48/92/342814892.db2.gz AURQZGHSWWLRBP-SNVBAGLBSA-N 1 2 230.333 0.023 20 30 BCEDLO CCn1ccc(C(=O)N[C@](C)(C#N)C[NH+](C)C)n1 ZINC000583997651 342864760 /nfs/dbraw/zinc/86/47/60/342864760.db2.gz NYJAXLUPIKJTCB-GFCCVEGCSA-N 1 2 249.318 0.477 20 30 BCEDLO Cn1cnc(C(=O)N[C@@H]2CCn3cc[nH+]c3C2)c1 ZINC000330311869 398313234 /nfs/dbraw/zinc/31/32/34/398313234.db2.gz NYUNNRHAQYDZDI-SECBINFHSA-N 1 2 245.286 0.936 20 30 BCEDLO C=C[C@@H]([NH2+]CC1(CC)COC1)C(=O)OC ZINC000394015598 344009607 /nfs/dbraw/zinc/00/96/07/344009607.db2.gz OSYZQKJSFKHRBB-SECBINFHSA-N 1 2 213.277 0.730 20 30 BCEDLO COC(=O)[C@@H]1C[N@H+](CCC(C)(C)C#N)CCO1 ZINC000152013702 398327124 /nfs/dbraw/zinc/32/71/24/398327124.db2.gz RPNDLMMJXOPWMN-JTQLQIEISA-N 1 2 240.303 0.800 20 30 BCEDLO COC(=O)[C@@H]1C[N@@H+](CCC(C)(C)C#N)CCO1 ZINC000152013702 398327126 /nfs/dbraw/zinc/32/71/26/398327126.db2.gz RPNDLMMJXOPWMN-JTQLQIEISA-N 1 2 240.303 0.800 20 30 BCEDLO Cn1ccc(C(=O)N[C@](C)(C#N)C[NH+](C)C)c1 ZINC000580317238 346906825 /nfs/dbraw/zinc/90/68/25/346906825.db2.gz RDYZUBWQJQNEHM-GFCCVEGCSA-N 1 2 234.303 0.599 20 30 BCEDLO C[C@H]1CN(Cc2[nH+]ccn2C)C[C@H](C)N1CC#N ZINC000602848722 349783595 /nfs/dbraw/zinc/78/35/95/349783595.db2.gz HYIIMYRBIVOGQQ-RYUDHWBXSA-N 1 2 247.346 0.838 20 30 BCEDLO C[C@H]1C[NH+](Cc2nccn2C)C[C@H](C)N1CC#N ZINC000602848722 349783599 /nfs/dbraw/zinc/78/35/99/349783599.db2.gz HYIIMYRBIVOGQQ-RYUDHWBXSA-N 1 2 247.346 0.838 20 30 BCEDLO C[C@H](CC#N)[NH2+]CC(=O)NCC1CCC1 ZINC000602860389 349771691 /nfs/dbraw/zinc/77/16/91/349771691.db2.gz CVHKXIHTWDTTGK-SECBINFHSA-N 1 2 209.293 0.794 20 30 BCEDLO C[C@H]1C[NH+](Cc2ncccn2)C[C@H](C)N1CC#N ZINC000602850739 349785798 /nfs/dbraw/zinc/78/57/98/349785798.db2.gz SAOZUIWBEXCYSJ-RYUDHWBXSA-N 1 2 245.330 0.895 20 30 BCEDLO COC(=O)[C@@H](C)[N@H+]1C[C@@H](C)N(CC#N)[C@@H](C)C1 ZINC000602855216 349787785 /nfs/dbraw/zinc/78/77/85/349787785.db2.gz GNEBGMFZGCLQCA-OUAUKWLOSA-N 1 2 239.319 0.466 20 30 BCEDLO COC(=O)[C@@H](C)[N@@H+]1C[C@@H](C)N(CC#N)[C@@H](C)C1 ZINC000602855216 349787787 /nfs/dbraw/zinc/78/77/87/349787787.db2.gz GNEBGMFZGCLQCA-OUAUKWLOSA-N 1 2 239.319 0.466 20 30 BCEDLO C[C@H]1C[N@H+](CCNc2nccnc2C#N)CCO1 ZINC000608831237 343091105 /nfs/dbraw/zinc/09/11/05/343091105.db2.gz XDANIDYRMPJQRB-JTQLQIEISA-N 1 2 247.302 0.481 20 30 BCEDLO C[C@H]1C[N@@H+](CCNc2nccnc2C#N)CCO1 ZINC000608831237 343091107 /nfs/dbraw/zinc/09/11/07/343091107.db2.gz XDANIDYRMPJQRB-JTQLQIEISA-N 1 2 247.302 0.481 20 30 BCEDLO C[C@@H](CC#N)[NH2+][C@@H](C)C(=O)N(C)CCC#N ZINC000602863699 349796419 /nfs/dbraw/zinc/79/64/19/349796419.db2.gz PLZGBIAOJSYQMT-UWVGGRQHSA-N 1 2 222.292 0.639 20 30 BCEDLO C[C@H]1C[N@H+](CCC#N)C[C@@]2(CCOC2)O1 ZINC000373795592 136269574 /nfs/dbraw/zinc/26/95/74/136269574.db2.gz FJWYCGRULGHKJP-WDEREUQCSA-N 1 2 210.277 0.780 20 30 BCEDLO C[C@H]1C[N@@H+](CCC#N)C[C@@]2(CCOC2)O1 ZINC000373795592 136269575 /nfs/dbraw/zinc/26/95/75/136269575.db2.gz FJWYCGRULGHKJP-WDEREUQCSA-N 1 2 210.277 0.780 20 30 BCEDLO CCCNC(=O)NC(=O)C[NH2+][C@@H](C)CC#N ZINC000602865198 349797346 /nfs/dbraw/zinc/79/73/46/349797346.db2.gz UKWMKVQTPNMPHV-QMMMGPOBSA-N 1 2 226.280 0.114 20 30 BCEDLO CC(C)CNC(=O)NC(=O)C[NH2+][C@@H](C)CC#N ZINC000602865235 349797392 /nfs/dbraw/zinc/79/73/92/349797392.db2.gz VGKQZMXGUYWJAG-VIFPVBQESA-N 1 2 240.307 0.360 20 30 BCEDLO C[C@@H](CC#N)[NH2+]CC(=O)N[C@](C)(C#N)C1CC1 ZINC000602865560 349797614 /nfs/dbraw/zinc/79/76/14/349797614.db2.gz WIOZILUKBNKARV-JOYOIKCWSA-N 1 2 234.303 0.687 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)CC1CC1 ZINC000576884259 365714988 /nfs/dbraw/zinc/71/49/88/365714988.db2.gz KRNLNYWTCKQPBR-LLVKDONJSA-N 1 2 209.293 0.747 20 30 BCEDLO CC[N@H+](CCC#N)[C@H](C)C(=O)NC(=O)NC ZINC000042454517 136272831 /nfs/dbraw/zinc/27/28/31/136272831.db2.gz NMXQVKAQLMQFNW-MRVPVSSYSA-N 1 2 226.280 0.066 20 30 BCEDLO CC[N@@H+](CCC#N)[C@H](C)C(=O)NC(=O)NC ZINC000042454517 136272832 /nfs/dbraw/zinc/27/28/32/136272832.db2.gz NMXQVKAQLMQFNW-MRVPVSSYSA-N 1 2 226.280 0.066 20 30 BCEDLO C=C(C)CS(=O)(=O)NCc1c[nH+]c[nH]1 ZINC000625301799 343227507 /nfs/dbraw/zinc/22/75/07/343227507.db2.gz XVMONZFJKXCUJL-UHFFFAOYSA-N 1 2 215.278 0.405 20 30 BCEDLO C=C(C)CS(=O)(=O)NCc1c[nH]c[nH+]1 ZINC000625301799 343227510 /nfs/dbraw/zinc/22/75/10/343227510.db2.gz XVMONZFJKXCUJL-UHFFFAOYSA-N 1 2 215.278 0.405 20 30 BCEDLO C[C@@H](C#N)C[N@H+](C)CCn1cc([N+](=O)[O-])cn1 ZINC000266936285 136281664 /nfs/dbraw/zinc/28/16/64/136281664.db2.gz VDTQEUZOEAYTND-VIFPVBQESA-N 1 2 237.263 0.883 20 30 BCEDLO C[C@@H](C#N)C[N@@H+](C)CCn1cc([N+](=O)[O-])cn1 ZINC000266936285 136281665 /nfs/dbraw/zinc/28/16/65/136281665.db2.gz VDTQEUZOEAYTND-VIFPVBQESA-N 1 2 237.263 0.883 20 30 BCEDLO C=CCOCCn1cc([C@H]2COCC[NH2+]2)nn1 ZINC000641029958 362142832 /nfs/dbraw/zinc/14/28/32/362142832.db2.gz NDDJYNANDNCIKY-LLVKDONJSA-N 1 2 238.291 0.142 20 30 BCEDLO Cn1nnnc1C[N@H+](C)[C@H]1CC[C@@H](C#N)C1 ZINC000339016568 136279760 /nfs/dbraw/zinc/27/97/60/136279760.db2.gz CGPOTCXBJWNWEO-BDAKNGLRSA-N 1 2 220.280 0.334 20 30 BCEDLO Cn1nnnc1C[N@@H+](C)[C@H]1CC[C@@H](C#N)C1 ZINC000339016568 136279761 /nfs/dbraw/zinc/27/97/61/136279761.db2.gz CGPOTCXBJWNWEO-BDAKNGLRSA-N 1 2 220.280 0.334 20 30 BCEDLO CO/N=C/C(=O)N[C@@H]1CCN(c2cccc[nH+]2)C1 ZINC000283521868 136286954 /nfs/dbraw/zinc/28/69/54/136286954.db2.gz SNQFTLMNEYLLQE-WWNSAXIVSA-N 1 2 248.286 0.409 20 30 BCEDLO CC#CC[NH2+]Cc1cn(Cc2ncccn2)nn1 ZINC000641050961 362164253 /nfs/dbraw/zinc/16/42/53/362164253.db2.gz HRFUDSJJLMLWCD-UHFFFAOYSA-N 1 2 242.286 0.229 20 30 BCEDLO CNC(=O)N[C@H]1CC[N@H+](Cc2ccc(C#N)o2)C1 ZINC000335688020 136323604 /nfs/dbraw/zinc/32/36/04/136323604.db2.gz APEUSIHOKLDKSD-VIFPVBQESA-N 1 2 248.286 0.655 20 30 BCEDLO CNC(=O)N[C@H]1CC[N@@H+](Cc2ccc(C#N)o2)C1 ZINC000335688020 136323605 /nfs/dbraw/zinc/32/36/05/136323605.db2.gz APEUSIHOKLDKSD-VIFPVBQESA-N 1 2 248.286 0.655 20 30 BCEDLO CC#CC[NH2+]Cc1cn([C@H](C)COC)nn1 ZINC000641077820 362187836 /nfs/dbraw/zinc/18/78/36/362187836.db2.gz RIDIBPDKKHJDLK-SNVBAGLBSA-N 1 2 222.292 0.598 20 30 BCEDLO CC#CC[NH2+]Cc1cn([C@@H](C)COC)nn1 ZINC000641077819 362188424 /nfs/dbraw/zinc/18/84/24/362188424.db2.gz RIDIBPDKKHJDLK-JTQLQIEISA-N 1 2 222.292 0.598 20 30 BCEDLO CO[C@H]1C[N@H+](C[C@H](O)CC(C)(C)C#N)CCO1 ZINC000602896361 349813264 /nfs/dbraw/zinc/81/32/64/349813264.db2.gz FXFFNMMBLWUKLS-GHMZBOCLSA-N 1 2 242.319 0.592 20 30 BCEDLO CO[C@H]1C[N@@H+](C[C@H](O)CC(C)(C)C#N)CCO1 ZINC000602896361 349813268 /nfs/dbraw/zinc/81/32/68/349813268.db2.gz FXFFNMMBLWUKLS-GHMZBOCLSA-N 1 2 242.319 0.592 20 30 BCEDLO CO[C@@H]1C[N@H+](C[C@@H](O)CC2(C#N)CC2)CCO1 ZINC000602896382 349813290 /nfs/dbraw/zinc/81/32/90/349813290.db2.gz GDPGLHDJUPEWTG-QWRGUYRKSA-N 1 2 240.303 0.346 20 30 BCEDLO CO[C@@H]1C[N@@H+](C[C@@H](O)CC2(C#N)CC2)CCO1 ZINC000602896382 349813292 /nfs/dbraw/zinc/81/32/92/349813292.db2.gz GDPGLHDJUPEWTG-QWRGUYRKSA-N 1 2 240.303 0.346 20 30 BCEDLO COCC[N@H+](CCC#N)CCC(=O)NC(C)C ZINC000071230919 343636818 /nfs/dbraw/zinc/63/68/18/343636818.db2.gz RIYLXVZFVQRLTG-UHFFFAOYSA-N 1 2 241.335 0.763 20 30 BCEDLO COCC[N@@H+](CCC#N)CCC(=O)NC(C)C ZINC000071230919 343636819 /nfs/dbraw/zinc/63/68/19/343636819.db2.gz RIYLXVZFVQRLTG-UHFFFAOYSA-N 1 2 241.335 0.763 20 30 BCEDLO CC[C@@H](C#N)C(=O)NCc1[nH]c[nH+]c1C ZINC000380028903 343671454 /nfs/dbraw/zinc/67/14/54/343671454.db2.gz XMRRVWZJOPPWNS-QMMMGPOBSA-N 1 2 206.249 0.884 20 30 BCEDLO C[N@H+](CCc1c[nH]nn1)[C@@H]1CCC[C@H]1C#N ZINC000602981879 349832828 /nfs/dbraw/zinc/83/28/28/349832828.db2.gz KTMXBWKKCBGZIL-GXSJLCMTSA-N 1 2 219.292 0.971 20 30 BCEDLO C[N@@H+](CCc1c[nH]nn1)[C@@H]1CCC[C@H]1C#N ZINC000602981879 349832830 /nfs/dbraw/zinc/83/28/30/349832830.db2.gz KTMXBWKKCBGZIL-GXSJLCMTSA-N 1 2 219.292 0.971 20 30 BCEDLO C[N@H+](CCc1cn[nH]n1)[C@@H]1CCC[C@H]1C#N ZINC000602981879 349832832 /nfs/dbraw/zinc/83/28/32/349832832.db2.gz KTMXBWKKCBGZIL-GXSJLCMTSA-N 1 2 219.292 0.971 20 30 BCEDLO C[N@@H+](CCc1cn[nH]n1)[C@@H]1CCC[C@H]1C#N ZINC000602981879 349832834 /nfs/dbraw/zinc/83/28/34/349832834.db2.gz KTMXBWKKCBGZIL-GXSJLCMTSA-N 1 2 219.292 0.971 20 30 BCEDLO C[C@@H]1C(=O)NCC[N@H+]1CCC(C)(C)C#N ZINC000087595635 343654455 /nfs/dbraw/zinc/65/44/55/343654455.db2.gz TZNISXRXFPWIDR-SECBINFHSA-N 1 2 209.293 0.747 20 30 BCEDLO C[C@@H]1C(=O)NCC[N@@H+]1CCC(C)(C)C#N ZINC000087595635 343654461 /nfs/dbraw/zinc/65/44/61/343654461.db2.gz TZNISXRXFPWIDR-SECBINFHSA-N 1 2 209.293 0.747 20 30 BCEDLO CC#CC[N@H+]1C[C@@H](OC)C[C@]1(C)C(=O)OC ZINC000602953084 349829085 /nfs/dbraw/zinc/82/90/85/349829085.db2.gz PODNWTNIFYYXEA-CMPLNLGQSA-N 1 2 225.288 0.662 20 30 BCEDLO CC#CC[N@@H+]1C[C@@H](OC)C[C@]1(C)C(=O)OC ZINC000602953084 349829088 /nfs/dbraw/zinc/82/90/88/349829088.db2.gz PODNWTNIFYYXEA-CMPLNLGQSA-N 1 2 225.288 0.662 20 30 BCEDLO CNC(=O)NC(=O)C[N@H+](C)[C@H]1CCC[C@H]1C#N ZINC000602974970 349839449 /nfs/dbraw/zinc/83/94/49/349839449.db2.gz WIVWXNMFZRBLHZ-IUCAKERBSA-N 1 2 238.291 0.066 20 30 BCEDLO CNC(=O)NC(=O)C[N@@H+](C)[C@H]1CCC[C@H]1C#N ZINC000602974970 349839451 /nfs/dbraw/zinc/83/94/51/349839451.db2.gz WIVWXNMFZRBLHZ-IUCAKERBSA-N 1 2 238.291 0.066 20 30 BCEDLO C=CCNC(=O)C[N@@H+](C)[C@H]1CCC[C@H]1C#N ZINC000602975389 349840591 /nfs/dbraw/zinc/84/05/91/349840591.db2.gz AHWBXYLVXSVYJV-QWRGUYRKSA-N 1 2 221.304 0.913 20 30 BCEDLO C=CCNC(=O)C[N@H+](C)[C@H]1CCC[C@H]1C#N ZINC000602975389 349840594 /nfs/dbraw/zinc/84/05/94/349840594.db2.gz AHWBXYLVXSVYJV-QWRGUYRKSA-N 1 2 221.304 0.913 20 30 BCEDLO C=CCN1CC[NH+](CC(=O)NC(C)C)CC1 ZINC000061784879 343729280 /nfs/dbraw/zinc/72/92/80/343729280.db2.gz OZNJPXFALJOZLV-UHFFFAOYSA-N 1 2 225.336 0.315 20 30 BCEDLO CC[C@@](C)(C#N)C(=O)NCc1c[nH+]cn1C ZINC000291147402 349872903 /nfs/dbraw/zinc/87/29/03/349872903.db2.gz GQRKQYQOWAALFP-NSHDSACASA-N 1 2 220.276 0.976 20 30 BCEDLO C=C[C@H](C(=O)OC)[NH+]1CCC(C)(CO)CC1 ZINC000401853981 343881918 /nfs/dbraw/zinc/88/19/18/343881918.db2.gz UOQWYHORJKCPMO-SNVBAGLBSA-N 1 2 227.304 0.808 20 30 BCEDLO C[N@H+](C[C@@H](C#N)CCC#N)[C@@H]1COC[C@H]1O ZINC000512178181 529941168 /nfs/dbraw/zinc/94/11/68/529941168.db2.gz IHKWOOREAMQPIA-GMTAPVOTSA-N 1 2 223.276 0.121 20 30 BCEDLO C[N@@H+](C[C@@H](C#N)CCC#N)[C@@H]1COC[C@H]1O ZINC000512178181 529941169 /nfs/dbraw/zinc/94/11/69/529941169.db2.gz IHKWOOREAMQPIA-GMTAPVOTSA-N 1 2 223.276 0.121 20 30 BCEDLO Cn1c[nH+]cc1CNC(=O)CC(C)(C)C#N ZINC000291192021 349894402 /nfs/dbraw/zinc/89/44/02/349894402.db2.gz DBCUSJNQXHUEES-UHFFFAOYSA-N 1 2 220.276 0.976 20 30 BCEDLO CC#CC[NH2+]Cc1cn([C@H]2CCCC[C@H]2O)nn1 ZINC000641208378 362271982 /nfs/dbraw/zinc/27/19/82/362271982.db2.gz MSAVJSJLTSUWSR-QWHCGFSZSA-N 1 2 248.330 0.867 20 30 BCEDLO C#CCN(CCC#N)CC[NH+]1CCOCC1 ZINC000078687371 344101629 /nfs/dbraw/zinc/10/16/29/344101629.db2.gz SOIRKODFGNYBQM-UHFFFAOYSA-N 1 2 221.304 0.167 20 30 BCEDLO CCN1CCN(CC#N)C[C@@H]1c1[nH]cc[nH+]1 ZINC000408279537 344430874 /nfs/dbraw/zinc/43/08/74/344430874.db2.gz AMVQZLOCAMZUHF-SNVBAGLBSA-N 1 2 219.292 0.612 20 30 BCEDLO N#CCCCNS(=O)(=O)CCn1cc[nH+]c1 ZINC000603310174 349910729 /nfs/dbraw/zinc/91/07/29/349910729.db2.gz KZZWZKIDHWUTPC-UHFFFAOYSA-N 1 2 242.304 0.106 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+](CC)CCOCCO ZINC000380796823 344440300 /nfs/dbraw/zinc/44/03/00/344440300.db2.gz DQPCRJJQWNYMSY-SNVBAGLBSA-N 1 2 231.292 0.045 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+](CC)CCOCCO ZINC000380796823 344440304 /nfs/dbraw/zinc/44/03/04/344440304.db2.gz DQPCRJJQWNYMSY-SNVBAGLBSA-N 1 2 231.292 0.045 20 30 BCEDLO C[C@@H](Cn1cc[nH+]c1)NC(=O)CSCC#N ZINC000042536112 344461614 /nfs/dbraw/zinc/46/16/14/344461614.db2.gz BYXYESHJUZLWRI-VIFPVBQESA-N 1 2 238.316 0.645 20 30 BCEDLO CC#CC[N@H+](C)[C@@H](C)CS(C)(=O)=O ZINC000119817249 344598299 /nfs/dbraw/zinc/59/82/99/344598299.db2.gz ANHVVHUIOIOPQO-VIFPVBQESA-N 1 2 203.307 0.375 20 30 BCEDLO CC#CC[N@@H+](C)[C@@H](C)CS(C)(=O)=O ZINC000119817249 344598302 /nfs/dbraw/zinc/59/83/02/344598302.db2.gz ANHVVHUIOIOPQO-VIFPVBQESA-N 1 2 203.307 0.375 20 30 BCEDLO C=CCNC(=O)CNc1cc(CO)cc[nH+]1 ZINC000641482080 362450296 /nfs/dbraw/zinc/45/02/96/362450296.db2.gz DZMKQIFMNQYPLG-UHFFFAOYSA-N 1 2 221.260 0.288 20 30 BCEDLO N#CCN1CCN(c2cc[nH+]c(C3CC3)n2)CC1 ZINC000112554932 344645934 /nfs/dbraw/zinc/64/59/34/344645934.db2.gz MHHMUOGFLCDNQC-UHFFFAOYSA-N 1 2 243.314 1.000 20 30 BCEDLO CCC#C[C@H](C)[N@@H+]1CCO[C@H](CC(N)=O)C1 ZINC000626077932 344725897 /nfs/dbraw/zinc/72/58/97/344725897.db2.gz UCTLXIKCFXCBDG-WDEREUQCSA-N 1 2 224.304 0.365 20 30 BCEDLO CCC#C[C@H](C)[N@H+]1CCO[C@H](CC(N)=O)C1 ZINC000626077932 344725899 /nfs/dbraw/zinc/72/58/99/344725899.db2.gz UCTLXIKCFXCBDG-WDEREUQCSA-N 1 2 224.304 0.365 20 30 BCEDLO N#CCC[N@@H+]1CCC[C@@H]1CN1CCOCC1 ZINC000075889496 344786835 /nfs/dbraw/zinc/78/68/35/344786835.db2.gz ROOLBQDBAQRQEL-GFCCVEGCSA-N 1 2 223.320 0.697 20 30 BCEDLO N#CCC[N@H+]1CCC[C@@H]1CN1CCOCC1 ZINC000075889496 344786837 /nfs/dbraw/zinc/78/68/37/344786837.db2.gz ROOLBQDBAQRQEL-GFCCVEGCSA-N 1 2 223.320 0.697 20 30 BCEDLO C[C@@H]1OCC[C@@H]1C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000578512139 344888695 /nfs/dbraw/zinc/88/86/95/344888695.db2.gz PLGILTGBVOAILH-NHCYSSNCSA-N 1 2 239.319 0.371 20 30 BCEDLO COc1ccc(CO[NH+]=C(N)CCO)cc1C#N ZINC000121367233 344922302 /nfs/dbraw/zinc/92/23/02/344922302.db2.gz IDAZWUQIJQJKEG-UHFFFAOYSA-N 1 2 249.270 0.738 20 30 BCEDLO COc1cc(C#N)ccc1CO[NH+]=C(N)CCO ZINC000121383026 344923243 /nfs/dbraw/zinc/92/32/43/344923243.db2.gz DUNRFMRZCROKTL-UHFFFAOYSA-N 1 2 249.270 0.738 20 30 BCEDLO CCCCc1noc(CO[NH+]=C(N)CCO)n1 ZINC000121387887 344923404 /nfs/dbraw/zinc/92/34/04/344923404.db2.gz RTLKOLYGANJAEF-UHFFFAOYSA-N 1 2 242.279 0.583 20 30 BCEDLO N#Cc1cccc(CO[NH+]=C(N)CCO)c1 ZINC000121320213 344920493 /nfs/dbraw/zinc/92/04/93/344920493.db2.gz DGHZVDXMOGFQEF-UHFFFAOYSA-N 1 2 219.244 0.729 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@@H+]1CCOC2(CCC2)C1 ZINC000154107699 345014389 /nfs/dbraw/zinc/01/43/89/345014389.db2.gz XOMFTIRURHWHGY-LLVKDONJSA-N 1 2 236.315 0.379 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@H+]1CCOC2(CCC2)C1 ZINC000154107699 345014391 /nfs/dbraw/zinc/01/43/91/345014391.db2.gz XOMFTIRURHWHGY-LLVKDONJSA-N 1 2 236.315 0.379 20 30 BCEDLO C[C@H](CC#N)[N@H+](C)CCN1C(=O)CCC1=O ZINC000123810653 345017220 /nfs/dbraw/zinc/01/72/20/345017220.db2.gz AMFBNVXKZJZKFT-SECBINFHSA-N 1 2 223.276 0.369 20 30 BCEDLO C[C@H](CC#N)[N@@H+](C)CCN1C(=O)CCC1=O ZINC000123810653 345017224 /nfs/dbraw/zinc/01/72/24/345017224.db2.gz AMFBNVXKZJZKFT-SECBINFHSA-N 1 2 223.276 0.369 20 30 BCEDLO C[C@H](C[NH+]1CCOCC1)NC(=O)C(C)(C)C#N ZINC000044352038 345035090 /nfs/dbraw/zinc/03/50/90/345035090.db2.gz YBZCYMRDFZZEQV-SNVBAGLBSA-N 1 2 239.319 0.373 20 30 BCEDLO C#CC[N@H+]1CCC[C@@H]1C(=O)NCc1ccco1 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CC[C@H]1C[N@H+](CC(=O)NCC#N)[C@@H](CC)CO1 ZINC000593058030 347848157 /nfs/dbraw/zinc/84/81/57/347848157.db2.gz ICQQLIWJMHGVGD-QWRGUYRKSA-N 1 2 239.319 0.516 20 30 BCEDLO CC[C@H]1C[N@@H+](CC(=O)NCC#N)[C@@H](CC)CO1 ZINC000593058030 347848160 /nfs/dbraw/zinc/84/81/60/347848160.db2.gz ICQQLIWJMHGVGD-QWRGUYRKSA-N 1 2 239.319 0.516 20 30 BCEDLO COC[C@@H]1C[C@@H](O)C[N@@H+]1Cc1ccncc1C#N ZINC000593065306 347849784 /nfs/dbraw/zinc/84/97/84/347849784.db2.gz YOWWRGZAODTKTJ-QWHCGFSZSA-N 1 2 247.298 0.535 20 30 BCEDLO COC[C@@H]1C[C@@H](O)C[N@H+]1Cc1ccncc1C#N ZINC000593065306 347849785 /nfs/dbraw/zinc/84/97/85/347849785.db2.gz YOWWRGZAODTKTJ-QWHCGFSZSA-N 1 2 247.298 0.535 20 30 BCEDLO COC(=O)[C@@H]1C[N@@H+]([C@H](C)CCC#N)C[C@H](C)O1 ZINC000593086650 347853069 /nfs/dbraw/zinc/85/30/69/347853069.db2.gz WQYBHOXERRPWKE-VWYCJHECSA-N 1 2 240.303 0.941 20 30 BCEDLO COC(=O)[C@@H]1C[N@H+]([C@H](C)CCC#N)C[C@H](C)O1 ZINC000593086650 347853071 /nfs/dbraw/zinc/85/30/71/347853071.db2.gz 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/nfs/dbraw/zinc/86/65/11/347866511.db2.gz XYRPEQRVZOPHCZ-LBPRGKRZSA-N 1 2 235.287 0.782 20 30 BCEDLO C[C@H]1C[C@@H]1C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000593155028 347866610 /nfs/dbraw/zinc/86/66/10/347866610.db2.gz YZIDQUAUEDNFIQ-ATZCPNFKSA-N 1 2 209.293 0.602 20 30 BCEDLO CC[C@H](C#N)C(=O)NCC[N@@H+]1CCO[C@H](C)C1 ZINC000593443371 347891898 /nfs/dbraw/zinc/89/18/98/347891898.db2.gz GNFHVQVSEVZYFP-GHMZBOCLSA-N 1 2 239.319 0.373 20 30 BCEDLO CC[C@H](C#N)C(=O)NCC[N@H+]1CCO[C@H](C)C1 ZINC000593443371 347891899 /nfs/dbraw/zinc/89/18/99/347891899.db2.gz GNFHVQVSEVZYFP-GHMZBOCLSA-N 1 2 239.319 0.373 20 30 BCEDLO CC[C@@H](C#N)C(=O)N1CC[NH+](CCOC)CC1 ZINC000593463733 347899590 /nfs/dbraw/zinc/89/95/90/347899590.db2.gz DLXHQUIVRGFHGF-NSHDSACASA-N 1 2 239.319 0.327 20 30 BCEDLO CC[C@H](C#N)C(=O)N1CC(n2cc[nH+]c2)C1 ZINC000593472360 347900692 /nfs/dbraw/zinc/90/06/92/347900692.db2.gz WQEDSSAGXCUMDF-SECBINFHSA-N 1 2 218.260 0.816 20 30 BCEDLO N#Cc1ccc(C[N@H+]2C[C@@H]3C[C@H]2C[S@]3=O)o1 ZINC000593689335 347927667 /nfs/dbraw/zinc/92/76/67/347927667.db2.gz SKUYUVGJBORIDZ-LFZOIZTFSA-N 1 2 236.296 0.856 20 30 BCEDLO N#Cc1ccc(C[N@@H+]2C[C@@H]3C[C@H]2C[S@]3=O)o1 ZINC000593689335 347927668 /nfs/dbraw/zinc/92/76/68/347927668.db2.gz SKUYUVGJBORIDZ-LFZOIZTFSA-N 1 2 236.296 0.856 20 30 BCEDLO CC[C@@H](C#N)C(=O)N[C@H]1CCc2c[nH+]cn2C1 ZINC000593699154 347930520 /nfs/dbraw/zinc/93/05/20/347930520.db2.gz ZHUWBZMGVHQJRV-UWVGGRQHSA-N 1 2 232.287 0.864 20 30 BCEDLO CC[C@H](C#N)C(=O)N[C@@H]1CCc2c[nH+]cn2C1 ZINC000593699153 347930678 /nfs/dbraw/zinc/93/06/78/347930678.db2.gz ZHUWBZMGVHQJRV-NXEZZACHSA-N 1 2 232.287 0.864 20 30 BCEDLO C[C@@H]1CC(=O)NCC[N@@H+]1Cc1ccc(C#N)cn1 ZINC000593969173 347974235 /nfs/dbraw/zinc/97/42/35/347974235.db2.gz WOKGYIKOXBUXQN-SNVBAGLBSA-N 1 2 244.298 0.664 20 30 BCEDLO C[C@@H]1CC(=O)NCC[N@H+]1Cc1ccc(C#N)cn1 ZINC000593969173 347974238 /nfs/dbraw/zinc/97/42/38/347974238.db2.gz WOKGYIKOXBUXQN-SNVBAGLBSA-N 1 2 244.298 0.664 20 30 BCEDLO C=CCOCC[NH+]1CCN(C(=O)CC#N)CC1 ZINC000594003566 347983852 /nfs/dbraw/zinc/98/38/52/347983852.db2.gz ZLKNWHFFYKOFEA-UHFFFAOYSA-N 1 2 237.303 0.247 20 30 BCEDLO C=C[C@H]([NH2+]CC[C@@H](COC)OC)C(=O)OC ZINC000594710339 348104396 /nfs/dbraw/zinc/10/43/96/348104396.db2.gz KAVSOOBONUDRBH-UWVGGRQHSA-N 1 2 231.292 0.355 20 30 BCEDLO N#CCC1C[NH+](C[C@H](O)C(F)(F)F)C1 ZINC000594716072 348106253 /nfs/dbraw/zinc/10/62/53/348106253.db2.gz HXNNLVNKKSJNOR-ZETCQYMHSA-N 1 2 208.183 0.755 20 30 BCEDLO C=C[C@@](C)(O)C(=O)NCCc1cn(C)c[nH+]1 ZINC000616208109 348140166 /nfs/dbraw/zinc/14/01/66/348140166.db2.gz UAUAPLYBYXZHNK-LLVKDONJSA-N 1 2 223.276 0.016 20 30 BCEDLO CO[C@@H](C[NH+]1CC(C)(C#N)C1)[C@@H]1CCOC1 ZINC000595465276 348257845 /nfs/dbraw/zinc/25/78/45/348257845.db2.gz BJJWBDGTAIKIHJ-MNOVXSKESA-N 1 2 224.304 0.883 20 30 BCEDLO C=CCCS(=O)(=O)NCc1[nH+]ccn1C ZINC000272403301 166291370 /nfs/dbraw/zinc/29/13/70/166291370.db2.gz XNUBHHAAGPKHQX-UHFFFAOYSA-N 1 2 229.305 0.416 20 30 BCEDLO CC#CC[N@@H+]1CCNC(=O)[C@H]1CC(C)C ZINC000189806460 187391742 /nfs/dbraw/zinc/39/17/42/187391742.db2.gz IRLMKBIEEYUAGE-LLVKDONJSA-N 1 2 208.305 0.856 20 30 BCEDLO CC#CC[N@H+]1CCNC(=O)[C@H]1CC(C)C ZINC000189806460 187391744 /nfs/dbraw/zinc/39/17/44/187391744.db2.gz IRLMKBIEEYUAGE-LLVKDONJSA-N 1 2 208.305 0.856 20 30 BCEDLO C[C@@H](CC#N)[N@H+](C)CCN1C(=O)CN(C)C1=O ZINC000595346600 348236070 /nfs/dbraw/zinc/23/60/70/348236070.db2.gz YZWYLZWSIQCVQD-VIFPVBQESA-N 1 2 238.291 0.114 20 30 BCEDLO C[C@@H](CC#N)[N@@H+](C)CCN1C(=O)CN(C)C1=O ZINC000595346600 348236071 /nfs/dbraw/zinc/23/60/71/348236071.db2.gz YZWYLZWSIQCVQD-VIFPVBQESA-N 1 2 238.291 0.114 20 30 BCEDLO CCN1OC[C@H]([N@@H+]2CCC[C@@H](CC#N)C2)C1=O ZINC000595623586 348292114 /nfs/dbraw/zinc/29/21/14/348292114.db2.gz UMBBCXOOEHZFBQ-QWRGUYRKSA-N 1 2 237.303 0.774 20 30 BCEDLO CCN1OC[C@H]([N@H+]2CCC[C@@H](CC#N)C2)C1=O ZINC000595623586 348292116 /nfs/dbraw/zinc/29/21/16/348292116.db2.gz UMBBCXOOEHZFBQ-QWRGUYRKSA-N 1 2 237.303 0.774 20 30 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N#CC[NH2+][C@H](C1CC1)C1(CO)CCOCC1 ZINC000595595414 348293528 /nfs/dbraw/zinc/29/35/28/348293528.db2.gz HFHQNFPMLVTRDL-LLVKDONJSA-N 1 2 224.304 0.667 20 30 BCEDLO C=CCCN1C[C@H](C)[N@@H+](CCO)C[C@@H]1C ZINC000419328230 192122512 /nfs/dbraw/zinc/12/25/12/192122512.db2.gz OGQKTCFKSYCNAR-RYUDHWBXSA-N 1 2 212.337 0.949 20 30 BCEDLO C[N@H+](C[C@H]1COCCO1)CC1(C#N)CC1 ZINC000595739290 348319027 /nfs/dbraw/zinc/31/90/27/348319027.db2.gz ZEXNAMFVOOMXCT-JTQLQIEISA-N 1 2 210.277 0.637 20 30 BCEDLO C[N@@H+](C[C@H]1COCCO1)CC1(C#N)CC1 ZINC000595739290 348319029 /nfs/dbraw/zinc/31/90/29/348319029.db2.gz ZEXNAMFVOOMXCT-JTQLQIEISA-N 1 2 210.277 0.637 20 30 BCEDLO CC[N@H+](CCC(=O)N1CCOCC1)[C@H](C)C#N ZINC000595811812 348351060 /nfs/dbraw/zinc/35/10/60/348351060.db2.gz BQABCDFQJKRHCD-LLVKDONJSA-N 1 2 239.319 0.469 20 30 BCEDLO CC[N@@H+](CCC(=O)N1CCOCC1)[C@H](C)C#N ZINC000595811812 348351063 /nfs/dbraw/zinc/35/10/63/348351063.db2.gz BQABCDFQJKRHCD-LLVKDONJSA-N 1 2 239.319 0.469 20 30 BCEDLO CN1CC[N@H+](Cc2ccc(C#N)cn2)CCC1=O ZINC000595771746 348336323 /nfs/dbraw/zinc/33/63/23/348336323.db2.gz FGRYGSVUQHRUIA-UHFFFAOYSA-N 1 2 244.298 0.617 20 30 BCEDLO CN1CC[N@@H+](Cc2ccc(C#N)cn2)CCC1=O ZINC000595771746 348336324 /nfs/dbraw/zinc/33/63/24/348336324.db2.gz FGRYGSVUQHRUIA-UHFFFAOYSA-N 1 2 244.298 0.617 20 30 BCEDLO COCCCNC(=O)C[N@@H+]1CC[C@@](C)(C#N)C1 ZINC000595834543 348368402 /nfs/dbraw/zinc/36/84/02/348368402.db2.gz MBBCCBNIJUMWRX-LBPRGKRZSA-N 1 2 239.319 0.375 20 30 BCEDLO COCCCNC(=O)C[N@H+]1CC[C@@](C)(C#N)C1 ZINC000595834543 348368404 /nfs/dbraw/zinc/36/84/04/348368404.db2.gz MBBCCBNIJUMWRX-LBPRGKRZSA-N 1 2 239.319 0.375 20 30 BCEDLO C[C@H](C(=O)NC1CC1)[N@@H+]1CC[C@@](C)(C#N)C1 ZINC000595835157 348368829 /nfs/dbraw/zinc/36/88/29/348368829.db2.gz OVGHIPRKSBJRTG-SKDRFNHKSA-N 1 2 221.304 0.889 20 30 BCEDLO C[C@H](C(=O)NC1CC1)[N@H+]1CC[C@@](C)(C#N)C1 ZINC000595835157 348368832 /nfs/dbraw/zinc/36/88/32/348368832.db2.gz OVGHIPRKSBJRTG-SKDRFNHKSA-N 1 2 221.304 0.889 20 30 BCEDLO CNC(=O)NC(=O)[C@@H](C)[N@@H+]1CC[C@@](C)(C#N)C1 ZINC000595835545 348369236 /nfs/dbraw/zinc/36/92/36/348369236.db2.gz SCYFLDMRWMFGFB-KCJUWKMLSA-N 1 2 238.291 0.066 20 30 BCEDLO CNC(=O)NC(=O)[C@@H](C)[N@H+]1CC[C@@](C)(C#N)C1 ZINC000595835545 348369238 /nfs/dbraw/zinc/36/92/38/348369238.db2.gz SCYFLDMRWMFGFB-KCJUWKMLSA-N 1 2 238.291 0.066 20 30 BCEDLO C[C@@H](C[N@@H+]1CC[C@@](C)(C#N)C1)CS(C)(=O)=O ZINC000595838042 348371865 /nfs/dbraw/zinc/37/18/65/348371865.db2.gz PRXUQIIQKKVZQK-QWRGUYRKSA-N 1 2 244.360 0.903 20 30 BCEDLO C[C@@H](C[N@H+]1CC[C@@](C)(C#N)C1)CS(C)(=O)=O ZINC000595838042 348371866 /nfs/dbraw/zinc/37/18/66/348371866.db2.gz PRXUQIIQKKVZQK-QWRGUYRKSA-N 1 2 244.360 0.903 20 30 BCEDLO C[C@]1(C#N)CC[N@H+](CCN2C(=O)CCC2=O)C1 ZINC000595839826 348373465 /nfs/dbraw/zinc/37/34/65/348373465.db2.gz MCSIJIMIBJXQOJ-GFCCVEGCSA-N 1 2 235.287 0.371 20 30 BCEDLO C[C@]1(C#N)CC[N@@H+](CCN2C(=O)CCC2=O)C1 ZINC000595839826 348373467 /nfs/dbraw/zinc/37/34/67/348373467.db2.gz MCSIJIMIBJXQOJ-GFCCVEGCSA-N 1 2 235.287 0.371 20 30 BCEDLO CC(C)NC(=O)NCC[N@@H+]1CC[C@](C)(C#N)C1 ZINC000595842840 348378727 /nfs/dbraw/zinc/37/87/27/348378727.db2.gz VRMSSTHCYXOFOT-GFCCVEGCSA-N 1 2 238.335 0.930 20 30 BCEDLO CC(C)NC(=O)NCC[N@H+]1CC[C@](C)(C#N)C1 ZINC000595842840 348378730 /nfs/dbraw/zinc/37/87/30/348378730.db2.gz VRMSSTHCYXOFOT-GFCCVEGCSA-N 1 2 238.335 0.930 20 30 BCEDLO C[C@@]1(C#N)CC[N@H+](CCn2cncn2)C1 ZINC000595842717 348378969 /nfs/dbraw/zinc/37/89/69/348378969.db2.gz ZCBFNUQAJXFIFL-JTQLQIEISA-N 1 2 205.265 0.514 20 30 BCEDLO C[C@@]1(C#N)CC[N@@H+](CCn2cncn2)C1 ZINC000595842717 348378971 /nfs/dbraw/zinc/37/89/71/348378971.db2.gz ZCBFNUQAJXFIFL-JTQLQIEISA-N 1 2 205.265 0.514 20 30 BCEDLO C[C@@]1(C#N)CC[N@H+](CCN2CCNC2=O)C1 ZINC000595842839 348379312 /nfs/dbraw/zinc/37/93/12/348379312.db2.gz VQSGDQBGBOILNC-NSHDSACASA-N 1 2 222.292 0.247 20 30 BCEDLO C[C@@]1(C#N)CC[N@@H+](CCN2CCNC2=O)C1 ZINC000595842839 348379314 /nfs/dbraw/zinc/37/93/14/348379314.db2.gz VQSGDQBGBOILNC-NSHDSACASA-N 1 2 222.292 0.247 20 30 BCEDLO C[C@@]1(C#N)CC[N@@H+]([C@@H]2CCCNC2=O)C1 ZINC000595844114 348381390 /nfs/dbraw/zinc/38/13/90/348381390.db2.gz RDJNERATKXERBO-KOLCDFICSA-N 1 2 207.277 0.501 20 30 BCEDLO C[C@@]1(C#N)CC[N@H+]([C@@H]2CCCNC2=O)C1 ZINC000595844114 348381395 /nfs/dbraw/zinc/38/13/95/348381395.db2.gz RDJNERATKXERBO-KOLCDFICSA-N 1 2 207.277 0.501 20 30 BCEDLO CC[N@H+](CC[C@@H]1CCNC1=O)[C@@H](C)C#N ZINC000595821137 348363147 /nfs/dbraw/zinc/36/31/47/348363147.db2.gz UDEQKGUFZZCGQM-UWVGGRQHSA-N 1 2 209.293 0.747 20 30 BCEDLO CC[N@@H+](CC[C@@H]1CCNC1=O)[C@@H](C)C#N ZINC000595821137 348363148 /nfs/dbraw/zinc/36/31/48/348363148.db2.gz UDEQKGUFZZCGQM-UWVGGRQHSA-N 1 2 209.293 0.747 20 30 BCEDLO C#CCC[NH+]1CCN(C(=O)c2cnc(C)[nH]2)CC1 ZINC000264832049 187397833 /nfs/dbraw/zinc/39/78/33/187397833.db2.gz JGEOCCQQMABMMZ-UHFFFAOYSA-N 1 2 246.314 0.499 20 30 BCEDLO C=C1CC[NH+](CC(=O)NC(=O)NC)CC1 ZINC000264492930 187397974 /nfs/dbraw/zinc/39/79/74/187397974.db2.gz SXEYEXGOUSYLLQ-UHFFFAOYSA-N 1 2 211.265 0.094 20 30 BCEDLO CN(Cc1[nH+]ccn1C)c1c(C#N)cnn1C ZINC000596060062 348435456 /nfs/dbraw/zinc/43/54/56/348435456.db2.gz AQJKWEUSQRBEKN-UHFFFAOYSA-N 1 2 230.275 0.662 20 30 BCEDLO CN(CC[NH+]1CCOCC1)c1c(C#N)cnn1C ZINC000596103287 348440148 /nfs/dbraw/zinc/44/01/48/348440148.db2.gz CTHSWNVCHJFMQV-UHFFFAOYSA-N 1 2 249.318 0.060 20 30 BCEDLO N#Cc1cncc(N2CCc3[nH+]c[nH]c3C2)n1 ZINC000596237560 348482541 /nfs/dbraw/zinc/48/25/41/348482541.db2.gz UKMMVMBMAUJFRY-UHFFFAOYSA-N 1 2 226.243 0.634 20 30 BCEDLO C[C@H](CC#N)C(=O)N(C)Cc1[nH+]ccn1C ZINC000596668100 348601855 /nfs/dbraw/zinc/60/18/55/348601855.db2.gz VMHYDTZLAPWBBS-SECBINFHSA-N 1 2 220.276 0.928 20 30 BCEDLO Cc1cc(N2CCC(CO)(CO)C2)c(C#N)c[nH+]1 ZINC000596506538 348571535 /nfs/dbraw/zinc/57/15/35/348571535.db2.gz ULZJTLWMSHCJKE-UHFFFAOYSA-N 1 2 247.298 0.443 20 30 BCEDLO CC[C@@H](C#N)NC(=O)[C@H]1CCc2c[nH+]cn2C1 ZINC000597038803 348647374 /nfs/dbraw/zinc/64/73/74/348647374.db2.gz GUDXLCJLBWQTOS-UWVGGRQHSA-N 1 2 232.287 0.864 20 30 BCEDLO CC[C@H](C#N)NC(=O)[C@H]1CCc2c[nH+]cn2C1 ZINC000597038804 348647549 /nfs/dbraw/zinc/64/75/49/348647549.db2.gz GUDXLCJLBWQTOS-VHSXEESVSA-N 1 2 232.287 0.864 20 30 BCEDLO CC[C@@H](C#N)NC(=O)[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000597040790 348648821 /nfs/dbraw/zinc/64/88/21/348648821.db2.gz ZRBNIEQHQRPADO-BDAKNGLRSA-N 1 2 232.287 0.933 20 30 BCEDLO CC[C@@H](C#N)NC(=O)[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000597040790 348648823 /nfs/dbraw/zinc/64/88/23/348648823.db2.gz ZRBNIEQHQRPADO-BDAKNGLRSA-N 1 2 232.287 0.933 20 30 BCEDLO C[C@@H](CC#N)C(=O)N(C)CC[NH+]1CCOCC1 ZINC000597086785 348655967 /nfs/dbraw/zinc/65/59/67/348655967.db2.gz AAGUJVPEEULONG-NSHDSACASA-N 1 2 239.319 0.327 20 30 BCEDLO C[C@H](CC#N)C(=O)N(C)CC[NH+]1CCOCC1 ZINC000597086784 348656073 /nfs/dbraw/zinc/65/60/73/348656073.db2.gz AAGUJVPEEULONG-LLVKDONJSA-N 1 2 239.319 0.327 20 30 BCEDLO C[C@H](CC#N)C(=O)NCC[N@@H+]1CCOC[C@H]1C ZINC000597162284 348667125 /nfs/dbraw/zinc/66/71/25/348667125.db2.gz VDLRPQOPKDCWGQ-GHMZBOCLSA-N 1 2 239.319 0.373 20 30 BCEDLO C[C@H](CC#N)C(=O)NCC[N@H+]1CCOC[C@H]1C ZINC000597162284 348667126 /nfs/dbraw/zinc/66/71/26/348667126.db2.gz VDLRPQOPKDCWGQ-GHMZBOCLSA-N 1 2 239.319 0.373 20 30 BCEDLO CCN(CC#N)C(=O)[C@H]1CCc2c[nH+]cn2C1 ZINC000596918511 348634035 /nfs/dbraw/zinc/63/40/35/348634035.db2.gz GOPFDBRIIJHFOA-JTQLQIEISA-N 1 2 232.287 0.818 20 30 BCEDLO CNC(=O)C[N@H+](C)Cc1ccc(C#N)o1 ZINC000597249022 348707418 /nfs/dbraw/zinc/70/74/18/348707418.db2.gz FOKSOEZWZKAPFV-UHFFFAOYSA-N 1 2 207.233 0.329 20 30 BCEDLO CNC(=O)C[N@@H+](C)Cc1ccc(C#N)o1 ZINC000597249022 348707419 /nfs/dbraw/zinc/70/74/19/348707419.db2.gz FOKSOEZWZKAPFV-UHFFFAOYSA-N 1 2 207.233 0.329 20 30 BCEDLO CC[N@@H+]1CCOC[C@@H]1C(=O)N1CC(CC#N)C1 ZINC000598030173 348866160 /nfs/dbraw/zinc/86/61/60/348866160.db2.gz NHBMRZIBBUULAM-LLVKDONJSA-N 1 2 237.303 0.079 20 30 BCEDLO CC[N@H+]1CCOC[C@@H]1C(=O)N1CC(CC#N)C1 ZINC000598030173 348866164 /nfs/dbraw/zinc/86/61/64/348866164.db2.gz NHBMRZIBBUULAM-LLVKDONJSA-N 1 2 237.303 0.079 20 30 BCEDLO C[C@@H](C#N)N(C(=O)[C@H]1C[N@H+](C)CCO1)C1CC1 ZINC000598129261 348895263 /nfs/dbraw/zinc/89/52/63/348895263.db2.gz TUKPBCJTEUGMGN-GXSJLCMTSA-N 1 2 237.303 0.220 20 30 BCEDLO C[C@@H](C#N)N(C(=O)[C@H]1C[N@@H+](C)CCO1)C1CC1 ZINC000598129261 348895265 /nfs/dbraw/zinc/89/52/65/348895265.db2.gz TUKPBCJTEUGMGN-GXSJLCMTSA-N 1 2 237.303 0.220 20 30 BCEDLO C[C@H](C#N)N(C(=O)Cc1c[nH+]cn1C)C1CC1 ZINC000598137165 348904545 /nfs/dbraw/zinc/90/45/45/348904545.db2.gz JPRUYCYFSTWFAL-SECBINFHSA-N 1 2 232.287 0.866 20 30 BCEDLO C[C@@H]1C[N@H+](C[C@H](O)CC(C)(C)C#N)CC(=O)N1 ZINC000598619888 349001910 /nfs/dbraw/zinc/00/19/10/349001910.db2.gz IKWACYDMRHZKLO-NXEZZACHSA-N 1 2 239.319 0.107 20 30 BCEDLO C[C@@H]1C[N@@H+](C[C@H](O)CC(C)(C)C#N)CC(=O)N1 ZINC000598619888 349001912 /nfs/dbraw/zinc/00/19/12/349001912.db2.gz IKWACYDMRHZKLO-NXEZZACHSA-N 1 2 239.319 0.107 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)[C@H]1C[C@H]2C[C@H]2C1 ZINC000598836174 349052279 /nfs/dbraw/zinc/05/22/79/349052279.db2.gz BXIOODNUGNHYDO-MPPDQPJWSA-N 1 2 235.331 0.993 20 30 BCEDLO CC(C)(C#N)C[C@H](O)C[NH2+]Cc1ccn[nH]1 ZINC000598714745 349025002 /nfs/dbraw/zinc/02/50/02/349025002.db2.gz JZRDKEODPIGKTJ-JTQLQIEISA-N 1 2 222.292 0.800 20 30 BCEDLO Cc1nc(C[NH2+]C[C@H](O)CC(C)(C)C#N)no1 ZINC000598721646 349028291 /nfs/dbraw/zinc/02/82/91/349028291.db2.gz WTYQNXSOJIRHJA-SECBINFHSA-N 1 2 238.291 0.768 20 30 BCEDLO CC[C@@](C)(C#N)C(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000598949626 349070759 /nfs/dbraw/zinc/07/07/59/349070759.db2.gz ZJZGVKAOJXQBLT-CABZTGNLSA-N 1 2 232.287 0.864 20 30 BCEDLO C[N@@H+]1CCOC[C@H]1CNc1nccnc1C#N ZINC000599160517 349108679 /nfs/dbraw/zinc/10/86/79/349108679.db2.gz LKAWMSXAZCIFAF-SECBINFHSA-N 1 2 233.275 0.091 20 30 BCEDLO CC(C)CCN(CCC#N)c1nc(N)[nH+]c(N)n1 ZINC000599062294 349086186 /nfs/dbraw/zinc/08/61/86/349086186.db2.gz UOXJRCYNYJTLCC-UHFFFAOYSA-N 1 2 249.322 0.463 20 30 BCEDLO C[N@H+]1CCOC[C@H]1CNc1nccnc1C#N ZINC000599160517 349108681 /nfs/dbraw/zinc/10/86/81/349108681.db2.gz LKAWMSXAZCIFAF-SECBINFHSA-N 1 2 233.275 0.091 20 30 BCEDLO CC(C)(C#N)C(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000598944221 349062555 /nfs/dbraw/zinc/06/25/55/349062555.db2.gz KNKOXPWBBJEVGJ-MRVPVSSYSA-N 1 2 218.260 0.474 20 30 BCEDLO CC(C)(C#N)C(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000598944223 349062589 /nfs/dbraw/zinc/06/25/89/349062589.db2.gz KNKOXPWBBJEVGJ-QMMMGPOBSA-N 1 2 218.260 0.474 20 30 BCEDLO C[N@@H+]1CCOC[C@H]1CNc1cccc(C#N)n1 ZINC000599160956 349108741 /nfs/dbraw/zinc/10/87/41/349108741.db2.gz MQYDVORBNPZYQP-LLVKDONJSA-N 1 2 232.287 0.696 20 30 BCEDLO C[N@H+]1CCOC[C@H]1CNc1cccc(C#N)n1 ZINC000599160956 349108742 /nfs/dbraw/zinc/10/87/42/349108742.db2.gz MQYDVORBNPZYQP-LLVKDONJSA-N 1 2 232.287 0.696 20 30 BCEDLO Cn1ncc(C#N)c1NC[C@@H]1COCC[N@@H+]1C ZINC000599160091 349108985 /nfs/dbraw/zinc/10/89/85/349108985.db2.gz DPHIINGYXHLONZ-SNVBAGLBSA-N 1 2 235.291 0.034 20 30 BCEDLO Cn1ncc(C#N)c1NC[C@@H]1COCC[N@H+]1C ZINC000599160091 349108987 /nfs/dbraw/zinc/10/89/87/349108987.db2.gz DPHIINGYXHLONZ-SNVBAGLBSA-N 1 2 235.291 0.034 20 30 BCEDLO Cn1cc(CC[N@@H+]2CCC[C@@](C)(C#N)C2)nn1 ZINC000599361456 349159729 /nfs/dbraw/zinc/15/97/29/349159729.db2.gz HCEZNPHJMAWBJW-LBPRGKRZSA-N 1 2 233.319 0.983 20 30 BCEDLO Cn1cc(CC[N@H+]2CCC[C@@](C)(C#N)C2)nn1 ZINC000599361456 349159733 /nfs/dbraw/zinc/15/97/33/349159733.db2.gz HCEZNPHJMAWBJW-LBPRGKRZSA-N 1 2 233.319 0.983 20 30 BCEDLO C=CC[N@@H+]1C[C@H](C(=O)OC)CC[C@H]1C(=O)OC ZINC000599588358 349227024 /nfs/dbraw/zinc/22/70/24/349227024.db2.gz VZCHGOXTFQGALM-ZJUUUORDSA-N 1 2 241.287 0.599 20 30 BCEDLO C=CC[N@H+]1C[C@H](C(=O)OC)CC[C@H]1C(=O)OC ZINC000599588358 349227026 /nfs/dbraw/zinc/22/70/26/349227026.db2.gz VZCHGOXTFQGALM-ZJUUUORDSA-N 1 2 241.287 0.599 20 30 BCEDLO COC(=O)[C@@H]1C[N@@H+]([C@H](C)CCC#N)C[C@@H](C)O1 ZINC000599602154 349232890 /nfs/dbraw/zinc/23/28/90/349232890.db2.gz WQYBHOXERRPWKE-MXWKQRLJSA-N 1 2 240.303 0.941 20 30 BCEDLO COC(=O)[C@@H]1C[N@H+]([C@H](C)CCC#N)C[C@@H](C)O1 ZINC000599602154 349232894 /nfs/dbraw/zinc/23/28/94/349232894.db2.gz WQYBHOXERRPWKE-MXWKQRLJSA-N 1 2 240.303 0.941 20 30 BCEDLO C#C[C@H](C)[NH2+][C@@H](C(N)=O)c1ccc(F)cc1 ZINC000184695898 349281955 /nfs/dbraw/zinc/28/19/55/349281955.db2.gz PYEJQUSGPTYQAV-GZMMTYOYSA-N 1 2 220.247 0.963 20 30 BCEDLO C[C@H]1C[N@H+](CCCC#N)CC[S@]1=O ZINC000307608086 349324043 /nfs/dbraw/zinc/32/40/43/349324043.db2.gz CLXXEHKKHKZBGT-TVQRCGJNSA-N 1 2 200.307 0.743 20 30 BCEDLO C[C@H]1C[N@@H+](CCCC#N)CC[S@]1=O ZINC000307608086 349324044 /nfs/dbraw/zinc/32/40/44/349324044.db2.gz CLXXEHKKHKZBGT-TVQRCGJNSA-N 1 2 200.307 0.743 20 30 BCEDLO Cc1[nH+]c[nH]c1CNC(=O)c1cnccc1C#N ZINC000362857349 180121842 /nfs/dbraw/zinc/12/18/42/180121842.db2.gz WBBCWIDRWWLEFK-UHFFFAOYSA-N 1 2 241.254 0.915 20 30 BCEDLO CC#CCCNC(=O)NC[C@@H]1COCC[N@@H+]1C ZINC000637057555 350169811 /nfs/dbraw/zinc/16/98/11/350169811.db2.gz BKHBIFONSUPTEE-LLVKDONJSA-N 1 2 239.319 0.030 20 30 BCEDLO CC#CCCNC(=O)NC[C@@H]1COCC[N@H+]1C ZINC000637057555 350169814 /nfs/dbraw/zinc/16/98/14/350169814.db2.gz BKHBIFONSUPTEE-LLVKDONJSA-N 1 2 239.319 0.030 20 30 BCEDLO C=C[C@H](C(=O)OC)[NH+]1CCC(NC(C)=O)CC1 ZINC000304205107 350406432 /nfs/dbraw/zinc/40/64/32/350406432.db2.gz DYFOKRXEYOPOGO-LLVKDONJSA-N 1 2 240.303 0.315 20 30 BCEDLO Cn1cc[nH+]c1CN1CCO[C@@H](C#N)C1 ZINC000336648571 350417207 /nfs/dbraw/zinc/41/72/07/350417207.db2.gz PBTOUSBCWSMWAB-VIFPVBQESA-N 1 2 206.249 0.144 20 30 BCEDLO C[C@@H](C#N)C[N@H+](CCN1CCOCC1)C1CC1 ZINC000336688347 350444287 /nfs/dbraw/zinc/44/42/87/350444287.db2.gz HBQBAGYQPSRHJE-LBPRGKRZSA-N 1 2 237.347 0.943 20 30 BCEDLO C[C@@H](C#N)C[N@@H+](CCN1CCOCC1)C1CC1 ZINC000336688347 350444290 /nfs/dbraw/zinc/44/42/90/350444290.db2.gz HBQBAGYQPSRHJE-LBPRGKRZSA-N 1 2 237.347 0.943 20 30 BCEDLO C[C@@H](C#N)CN(CC[NH+]1CCOCC1)C1CC1 ZINC000336688347 350444293 /nfs/dbraw/zinc/44/42/93/350444293.db2.gz HBQBAGYQPSRHJE-LBPRGKRZSA-N 1 2 237.347 0.943 20 30 BCEDLO CC#CC[NH+]1CCN(C(=O)NCC)CC1 ZINC000158657310 191104621 /nfs/dbraw/zinc/10/46/21/191104621.db2.gz FRTQJMPGXDUJHA-UHFFFAOYSA-N 1 2 209.293 0.357 20 30 BCEDLO CCC[N@@H+](CC#N)CCCN1C(=O)CNC1=O ZINC000336716476 350472051 /nfs/dbraw/zinc/47/20/51/350472051.db2.gz WRMMDMHULCYJSI-UHFFFAOYSA-N 1 2 238.291 0.164 20 30 BCEDLO CCC[N@H+](CC#N)CCCN1C(=O)CNC1=O ZINC000336716476 350472054 /nfs/dbraw/zinc/47/20/54/350472054.db2.gz WRMMDMHULCYJSI-UHFFFAOYSA-N 1 2 238.291 0.164 20 30 BCEDLO C=CC[N@@H+](CCOC)CC(=O)OCC ZINC000064509104 350577934 /nfs/dbraw/zinc/57/79/34/350577934.db2.gz PLPHHECNMRFMSG-UHFFFAOYSA-N 1 2 201.266 0.684 20 30 BCEDLO C=CC[N@H+](CCOC)CC(=O)OCC ZINC000064509104 350577936 /nfs/dbraw/zinc/57/79/36/350577936.db2.gz PLPHHECNMRFMSG-UHFFFAOYSA-N 1 2 201.266 0.684 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCC(=O)CC12CCC2 ZINC000577526594 365978573 /nfs/dbraw/zinc/97/85/73/365978573.db2.gz CTXKWEIFGVJXRX-UHFFFAOYSA-N 1 2 236.315 0.876 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCC(=O)CC12CCC2 ZINC000577526594 365978581 /nfs/dbraw/zinc/97/85/81/365978581.db2.gz CTXKWEIFGVJXRX-UHFFFAOYSA-N 1 2 236.315 0.876 20 30 BCEDLO Cn1cc[nH+]c1CNc1ccc(C#N)nn1 ZINC000309501322 350614927 /nfs/dbraw/zinc/61/49/27/350614927.db2.gz LQBYWGRGVGALAQ-UHFFFAOYSA-N 1 2 214.232 0.694 20 30 BCEDLO C=C[C@@H](C(=O)OC)[NH+]1CCC(OCCO)CC1 ZINC000304216529 350645832 /nfs/dbraw/zinc/64/58/32/350645832.db2.gz KBOSIWXYQVTZLU-NSHDSACASA-N 1 2 243.303 0.187 20 30 BCEDLO C#CC[N@H+]1Cc2ccccc2C[C@H]1C(=O)NC ZINC000051877204 350865059 /nfs/dbraw/zinc/86/50/59/350865059.db2.gz UUSKLGIHBPCHRV-ZDUSSCGKSA-N 1 2 228.295 0.793 20 30 BCEDLO C#CC[N@@H+]1Cc2ccccc2C[C@H]1C(=O)NC ZINC000051877204 350865061 /nfs/dbraw/zinc/86/50/61/350865061.db2.gz UUSKLGIHBPCHRV-ZDUSSCGKSA-N 1 2 228.295 0.793 20 30 BCEDLO Cn1nnc(C[NH2+][C@@H]2CCC[C@@H](C#N)C2)n1 ZINC000336703063 351055355 /nfs/dbraw/zinc/05/53/55/351055355.db2.gz OKPRSWZQOIBRSB-RKDXNWHRSA-N 1 2 220.280 0.382 20 30 BCEDLO CNC(=O)NC(=O)[C@@H](C)[NH+]1CCC(C#N)CC1 ZINC000057907379 191132565 /nfs/dbraw/zinc/13/25/65/191132565.db2.gz HBAAJGUZXCVQHI-MRVPVSSYSA-N 1 2 238.291 0.066 20 30 BCEDLO CS(=O)(=O)[C@@H]1CCC[N@H+](CCCC#N)C1 ZINC000380066665 351339874 /nfs/dbraw/zinc/33/98/74/351339874.db2.gz IAUWXSBEOLWLMR-SNVBAGLBSA-N 1 2 230.333 0.799 20 30 BCEDLO CS(=O)(=O)[C@@H]1CCC[N@@H+](CCCC#N)C1 ZINC000380066665 351339876 /nfs/dbraw/zinc/33/98/76/351339876.db2.gz IAUWXSBEOLWLMR-SNVBAGLBSA-N 1 2 230.333 0.799 20 30 BCEDLO C[C@@H](CC#N)NC(=O)C=Cc1c[nH]c[nH+]1 ZINC000276518903 351628087 /nfs/dbraw/zinc/62/80/87/351628087.db2.gz CHFGCORGTSTXSQ-SGJFDWMWSA-N 1 2 204.233 0.841 20 30 BCEDLO C=C[C@](C)(O)CC(=O)NCc1[nH+]ccn1CC ZINC000577649229 366031056 /nfs/dbraw/zinc/03/10/56/366031056.db2.gz XDBQHIKUJDNGGM-LBPRGKRZSA-N 1 2 237.303 0.846 20 30 BCEDLO Cn1ncc2c1nc(NCCCC#N)[nH+]c2N ZINC000278325764 351757661 /nfs/dbraw/zinc/75/76/61/351757661.db2.gz IAQGJVOQRFKHOT-UHFFFAOYSA-N 1 2 231.263 0.661 20 30 BCEDLO C=CCN1CC[C@H]([NH+]2CCOCC2)C1=O ZINC000281934080 351917493 /nfs/dbraw/zinc/91/74/93/351917493.db2.gz IFVWZBGBVWOQCM-JTQLQIEISA-N 1 2 210.277 0.106 20 30 BCEDLO CC1(C#N)CN(C(=O)C=Cc2c[nH]c[nH+]2)C1 ZINC000282776041 351943793 /nfs/dbraw/zinc/94/37/93/351943793.db2.gz MHGGRTYRNXKXGE-NSCUHMNNSA-N 1 2 216.244 0.795 20 30 BCEDLO CO/N=C/C(=O)N1CCC(n2cc[nH+]c2)CC1 ZINC000283027369 351955480 /nfs/dbraw/zinc/95/54/80/351955480.db2.gz MLRZCWOZSBJODJ-MDWZMJQESA-N 1 2 236.275 0.679 20 30 BCEDLO Cc1cnc(CO[NH+]=C(N)[C@@H]2CCCO2)o1 ZINC000283920715 351986369 /nfs/dbraw/zinc/98/63/69/351986369.db2.gz DUXBANZRCVOFJT-QMMMGPOBSA-N 1 2 225.248 0.951 20 30 BCEDLO Cc1nnc(CO[NH+]=C(N)[C@@H]2CCCO2)s1 ZINC000284577489 352000656 /nfs/dbraw/zinc/00/06/56/352000656.db2.gz XFDNKTJXRIOULS-ZETCQYMHSA-N 1 2 242.304 0.814 20 30 BCEDLO C=CCSCCNC(=O)Cn1cc[nH+]c1 ZINC000073118836 352084262 /nfs/dbraw/zinc/08/42/62/352084262.db2.gz HZGXHHAEZANGQQ-UHFFFAOYSA-N 1 2 225.317 0.919 20 30 BCEDLO N#CCCC[N@H+]1CCCC[C@@H]1c1nc(=O)[nH][nH]1 ZINC000289333312 352180695 /nfs/dbraw/zinc/18/06/95/352180695.db2.gz LCIOULWOAQWRSZ-SECBINFHSA-N 1 2 235.291 0.929 20 30 BCEDLO N#CCCC[N@@H+]1CCCC[C@@H]1c1nc(=O)[nH][nH]1 ZINC000289333312 352180699 /nfs/dbraw/zinc/18/06/99/352180699.db2.gz LCIOULWOAQWRSZ-SECBINFHSA-N 1 2 235.291 0.929 20 30 BCEDLO Cc1cc(NCCN2CCCC2=O)c(C#N)c[nH+]1 ZINC000405309243 352182244 /nfs/dbraw/zinc/18/22/44/352182244.db2.gz BJFKVWPNCOCZJB-UHFFFAOYSA-N 1 2 244.298 0.718 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+](C)CC(C)(C)O ZINC000300935808 363167881 /nfs/dbraw/zinc/16/78/81/363167881.db2.gz CMLYWOGHAHDGDW-QMMMGPOBSA-N 1 2 201.266 0.417 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+](C)CC(C)(C)O ZINC000300935808 363167887 /nfs/dbraw/zinc/16/78/87/363167887.db2.gz CMLYWOGHAHDGDW-QMMMGPOBSA-N 1 2 201.266 0.417 20 30 BCEDLO C=CC[N@@H+](CCC#N)C[C@@](C)(O)C(=O)OCC ZINC000292334680 352316274 /nfs/dbraw/zinc/31/62/74/352316274.db2.gz WPESFEDHXZJCKN-GFCCVEGCSA-N 1 2 240.303 0.702 20 30 BCEDLO C=CC[N@H+](CCC#N)C[C@@](C)(O)C(=O)OCC ZINC000292334680 352316278 /nfs/dbraw/zinc/31/62/78/352316278.db2.gz WPESFEDHXZJCKN-GFCCVEGCSA-N 1 2 240.303 0.702 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+](C)CC[C@@H](C)O ZINC000300943067 363177318 /nfs/dbraw/zinc/17/73/18/363177318.db2.gz DUBOUSQDGHEPAP-BDAKNGLRSA-N 1 2 201.266 0.417 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+](C)CC[C@@H](C)O ZINC000300943067 363177319 /nfs/dbraw/zinc/17/73/19/363177319.db2.gz DUBOUSQDGHEPAP-BDAKNGLRSA-N 1 2 201.266 0.417 20 30 BCEDLO C=CC[N@H+](CCC#N)CCN1C(=O)CCC1=O ZINC000292097466 352302257 /nfs/dbraw/zinc/30/22/57/352302257.db2.gz GBHRWHQWPVVFAF-UHFFFAOYSA-N 1 2 235.287 0.537 20 30 BCEDLO C=CC[N@@H+](CCC#N)CCN1C(=O)CCC1=O ZINC000292097466 352302260 /nfs/dbraw/zinc/30/22/60/352302260.db2.gz GBHRWHQWPVVFAF-UHFFFAOYSA-N 1 2 235.287 0.537 20 30 BCEDLO C[C@H](CCC#N)[N@H+]1CC(=O)N(C)[C@@H](C)C1 ZINC000411698618 191204622 /nfs/dbraw/zinc/20/46/22/191204622.db2.gz XFHCQRVYVCXVBX-ZJUUUORDSA-N 1 2 209.293 0.841 20 30 BCEDLO C[C@H](CCC#N)[N@@H+]1CC(=O)N(C)[C@@H](C)C1 ZINC000411698618 191204624 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357834226 /nfs/dbraw/zinc/83/42/26/357834226.db2.gz PUULUQSJBJXBCV-MNOVXSKESA-N 1 2 230.308 0.244 20 30 BCEDLO CC#CC[N@H+](C)[C@@H](C)[C@@H](C)S(C)(=O)=O ZINC000120010123 134227097 /nfs/dbraw/zinc/22/70/97/134227097.db2.gz GEKYRYIFVKKXRN-VHSXEESVSA-N 1 2 217.334 0.763 20 30 BCEDLO CC#CC[N@@H+](C)[C@@H](C)[C@@H](C)S(C)(=O)=O ZINC000120010123 134227098 /nfs/dbraw/zinc/22/70/98/134227098.db2.gz GEKYRYIFVKKXRN-VHSXEESVSA-N 1 2 217.334 0.763 20 30 BCEDLO Cc1cc(N2CCN(CC#N)CC2)c(C#N)c[nH+]1 ZINC000399396101 357905672 /nfs/dbraw/zinc/90/56/72/357905672.db2.gz PWVRGOZTIBKWLE-UHFFFAOYSA-N 1 2 241.298 0.907 20 30 BCEDLO CC(C)C[C@H](C#N)NC(=O)Cn1cc[nH+]c1 ZINC000610425477 357922686 /nfs/dbraw/zinc/92/26/86/357922686.db2.gz JCOAZSDXSMYDKO-SNVBAGLBSA-N 1 2 220.276 0.938 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCC[C@H]1c1cc[nH]n1 ZINC000377809919 134245154 /nfs/dbraw/zinc/24/51/54/134245154.db2.gz VGRSZCGTQSIWAH-NSHDSACASA-N 1 2 234.303 0.849 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCC[C@H]1c1cc[nH]n1 ZINC000377809919 134245155 /nfs/dbraw/zinc/24/51/55/134245155.db2.gz VGRSZCGTQSIWAH-NSHDSACASA-N 1 2 234.303 0.849 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@H+](C)Cc1c[nH]nc1C ZINC000639968945 358021851 /nfs/dbraw/zinc/02/18/51/358021851.db2.gz XFOZHWUCABSLDE-SNVBAGLBSA-N 1 2 236.319 0.841 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@@H+](C)Cc1c[nH]nc1C ZINC000639968945 358021852 /nfs/dbraw/zinc/02/18/52/358021852.db2.gz XFOZHWUCABSLDE-SNVBAGLBSA-N 1 2 236.319 0.841 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@H+](C)Cc1c[nH]nc1C ZINC000639968943 358021866 /nfs/dbraw/zinc/02/18/66/358021866.db2.gz XFOZHWUCABSLDE-JTQLQIEISA-N 1 2 236.319 0.841 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@@H+](C)Cc1c[nH]nc1C ZINC000639968943 358021868 /nfs/dbraw/zinc/02/18/68/358021868.db2.gz XFOZHWUCABSLDE-JTQLQIEISA-N 1 2 236.319 0.841 20 30 BCEDLO CO/N=C/C(=O)N1CCC[C@H]1c1[nH]cc[nH+]1 ZINC000377402132 134243918 /nfs/dbraw/zinc/24/39/18/134243918.db2.gz UEFPLVWMYZNNBI-MTDSNMTDSA-N 1 2 222.248 0.705 20 30 BCEDLO C=CCNC(=O)C[NH2+][C@@H](C)c1nccn1C ZINC000134401563 325357488 /nfs/dbraw/zinc/35/74/88/325357488.db2.gz RXDRYVDUSOXZCC-VIFPVBQESA-N 1 2 222.292 0.373 20 30 BCEDLO Cc1cc[nH+]c(C)c1NC(=O)NCC#CCO ZINC000640126108 358205584 /nfs/dbraw/zinc/20/55/84/358205584.db2.gz CUOBZABLMUHSIX-UHFFFAOYSA-N 1 2 233.271 0.816 20 30 BCEDLO CCOC[C@H](C(=O)OC)[N@H+](C)CCCC#N ZINC000610999107 358424767 /nfs/dbraw/zinc/42/47/67/358424767.db2.gz UUQOFSJGFOXCEZ-SNVBAGLBSA-N 1 2 228.292 0.800 20 30 BCEDLO CCOC[C@H](C(=O)OC)[N@@H+](C)CCCC#N ZINC000610999107 358424772 /nfs/dbraw/zinc/42/47/72/358424772.db2.gz UUQOFSJGFOXCEZ-SNVBAGLBSA-N 1 2 228.292 0.800 20 30 BCEDLO Cc1cnc([C@@H](C)[NH2+]CC(=O)NCC#N)s1 ZINC000126094585 358546139 /nfs/dbraw/zinc/54/61/39/358546139.db2.gz AXQOSMAEXSMBPG-MRVPVSSYSA-N 1 2 238.316 0.742 20 30 BCEDLO Cc1cnc([C@H](C)[NH2+]CC(=O)NCC#N)s1 ZINC000126094743 358546619 /nfs/dbraw/zinc/54/66/19/358546619.db2.gz AXQOSMAEXSMBPG-QMMMGPOBSA-N 1 2 238.316 0.742 20 30 BCEDLO C#CCN(CC#C)C(=O)[C@H]1CCn2cc[nH+]c2C1 ZINC000126301362 358548636 /nfs/dbraw/zinc/54/86/36/358548636.db2.gz WEMFSVZEGMWUDU-LBPRGKRZSA-N 1 2 241.294 0.541 20 30 BCEDLO C=CCC[C@@H](O)C[NH+]1CCS(=O)CC1 ZINC000127104719 358559768 /nfs/dbraw/zinc/55/97/68/358559768.db2.gz HKRQXQSMUOVLBI-SNVBAGLBSA-N 1 2 217.334 0.378 20 30 BCEDLO CC[C@@](C)(C#N)C(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000136271724 358870457 /nfs/dbraw/zinc/87/04/57/358870457.db2.gz ORSQMIWOCGUQGD-PWSUYJOCSA-N 1 2 239.319 0.373 20 30 BCEDLO CC[C@@](C)(C#N)C(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000136271724 358870462 /nfs/dbraw/zinc/87/04/62/358870462.db2.gz ORSQMIWOCGUQGD-PWSUYJOCSA-N 1 2 239.319 0.373 20 30 BCEDLO CCOC(=O)C[N@H+](CC)CC#CCOC ZINC000611194695 359119117 /nfs/dbraw/zinc/11/91/17/359119117.db2.gz ZODWFWYTTWYPPS-UHFFFAOYSA-N 1 2 213.277 0.521 20 30 BCEDLO CCOC(=O)C[N@@H+](CC)CC#CCOC ZINC000611194695 359119120 /nfs/dbraw/zinc/11/91/20/359119120.db2.gz ZODWFWYTTWYPPS-UHFFFAOYSA-N 1 2 213.277 0.521 20 30 BCEDLO COCC#CC[N@H+](C)C(C)(C)C(=O)OC ZINC000611194775 359119387 /nfs/dbraw/zinc/11/93/87/359119387.db2.gz LTNQVKLDRKACKN-UHFFFAOYSA-N 1 2 213.277 0.520 20 30 BCEDLO COCC#CC[N@@H+](C)C(C)(C)C(=O)OC ZINC000611194775 359119390 /nfs/dbraw/zinc/11/93/90/359119390.db2.gz LTNQVKLDRKACKN-UHFFFAOYSA-N 1 2 213.277 0.520 20 30 BCEDLO N#CC1(CN2CCN(Cc3[nH]cc[nH+]3)CC2)CC1 ZINC000611429983 359368834 /nfs/dbraw/zinc/36/88/34/359368834.db2.gz STTLHFDXWINUHQ-UHFFFAOYSA-N 1 2 245.330 0.831 20 30 BCEDLO C=CCNC(=O)C[N@H+]1CCC[C@](C)(C#N)C1 ZINC000612166085 359721135 /nfs/dbraw/zinc/72/11/35/359721135.db2.gz PIERGQNNXIAIOH-GFCCVEGCSA-N 1 2 221.304 0.914 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1CCC[C@](C)(C#N)C1 ZINC000612166085 359721144 /nfs/dbraw/zinc/72/11/44/359721144.db2.gz PIERGQNNXIAIOH-GFCCVEGCSA-N 1 2 221.304 0.914 20 30 BCEDLO C[C@@H](C[NH+]1CCC(C#N)CC1)CS(C)(=O)=O ZINC000163271566 202333657 /nfs/dbraw/zinc/33/36/57/202333657.db2.gz KEUAMRIFAFRMPE-JTQLQIEISA-N 1 2 244.360 0.903 20 30 BCEDLO C=CCNC(=O)NC(=O)[C@H](C)[N@@H+]1CC[C@H](F)C1 ZINC000451185352 202374074 /nfs/dbraw/zinc/37/40/74/202374074.db2.gz LOCCXEYSJTWEAZ-IUCAKERBSA-N 1 2 243.282 0.431 20 30 BCEDLO C=CCNC(=O)NC(=O)[C@H](C)[N@H+]1CC[C@H](F)C1 ZINC000451185352 202374077 /nfs/dbraw/zinc/37/40/77/202374077.db2.gz LOCCXEYSJTWEAZ-IUCAKERBSA-N 1 2 243.282 0.431 20 30 BCEDLO COCCN1CC[N@H+](CCCCC#N)CC1=O ZINC000091813246 360131766 /nfs/dbraw/zinc/13/17/66/360131766.db2.gz MILFKRWPQHASBB-UHFFFAOYSA-N 1 2 239.319 0.471 20 30 BCEDLO COCCN1CC[N@@H+](CCCCC#N)CC1=O ZINC000091813246 360131767 /nfs/dbraw/zinc/13/17/67/360131767.db2.gz MILFKRWPQHASBB-UHFFFAOYSA-N 1 2 239.319 0.471 20 30 BCEDLO C=C[C@@H](O)C(=O)N1CC[C@H](c2[nH+]ccn2C)C1 ZINC000613008412 360270170 /nfs/dbraw/zinc/27/01/70/360270170.db2.gz LQLZYYOBQNAUBD-VHSXEESVSA-N 1 2 235.287 0.283 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CC[C@@H](O)[C@@H](C)C1 ZINC000300768475 360469898 /nfs/dbraw/zinc/46/98/98/360469898.db2.gz AIZXJBBTDYRJDC-IVZWLZJFSA-N 1 2 213.277 0.417 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CC[C@@H](O)[C@@H](C)C1 ZINC000300768475 360469904 /nfs/dbraw/zinc/46/99/04/360469904.db2.gz AIZXJBBTDYRJDC-IVZWLZJFSA-N 1 2 213.277 0.417 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1C[C@@H](OC)[C@@H](OC)C1 ZINC000300770497 360488414 /nfs/dbraw/zinc/48/84/14/360488414.db2.gz AVOGZSDADJCWGS-LPEHRKFASA-N 1 2 229.276 0.060 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1C[C@@H](OC)[C@@H](OC)C1 ZINC000300770497 360488417 /nfs/dbraw/zinc/48/84/17/360488417.db2.gz AVOGZSDADJCWGS-LPEHRKFASA-N 1 2 229.276 0.060 20 30 BCEDLO C=CC[N@@H+](CCC#N)C[C@](C)(O)C(=O)OC ZINC000428871629 201047509 /nfs/dbraw/zinc/04/75/09/201047509.db2.gz KZTXBUJFCAAEBK-NSHDSACASA-N 1 2 226.276 0.312 20 30 BCEDLO C=CC[N@H+](CCC#N)C[C@](C)(O)C(=O)OC ZINC000428871629 201047512 /nfs/dbraw/zinc/04/75/12/201047512.db2.gz KZTXBUJFCAAEBK-NSHDSACASA-N 1 2 226.276 0.312 20 30 BCEDLO N#Cc1c(F)cccc1C[NH+]1C[C@H](O)[C@@H](O)C1 ZINC000428983673 201055918 /nfs/dbraw/zinc/05/59/18/201055918.db2.gz GNDYLEGBWAWVPM-RYUDHWBXSA-N 1 2 236.246 0.235 20 30 BCEDLO C[C@@H](C#N)NC(=O)[C@@H]1CCc2[nH+]ccn2C1 ZINC000614309371 363777475 /nfs/dbraw/zinc/77/74/75/363777475.db2.gz KFMPQVOECYLLBW-DTWKUNHWSA-N 1 2 218.260 0.474 20 30 BCEDLO N#CCC1(O)C[NH+](C[C@H](O)Cc2ccccc2)C1 ZINC000429669602 201124186 /nfs/dbraw/zinc/12/41/86/201124186.db2.gz GTTQXKNIULELGA-CYBMUJFWSA-N 1 2 246.310 0.550 20 30 BCEDLO C[C@@H]1C[N@H+](CCCC#N)CC[S@@](=O)C1 ZINC000433266692 201174760 /nfs/dbraw/zinc/17/47/60/201174760.db2.gz WHMHLARIHWWNSL-QMTHXVAHSA-N 1 2 214.334 0.991 20 30 BCEDLO C[C@@H]1C[N@@H+](CCCC#N)CC[S@@](=O)C1 ZINC000433266692 201174762 /nfs/dbraw/zinc/17/47/62/201174762.db2.gz WHMHLARIHWWNSL-QMTHXVAHSA-N 1 2 214.334 0.991 20 30 BCEDLO C[C@@H](C[NH+]1CCOCC1)N(C)CC1(C#N)CC1 ZINC000434708588 201236574 /nfs/dbraw/zinc/23/65/74/201236574.db2.gz CSKUZTCITYEDBL-LBPRGKRZSA-N 1 2 237.347 0.943 20 30 BCEDLO CC#CCC[N@@H+]1CCO[C@H](C(=O)OC)C1 ZINC000155400288 201331255 /nfs/dbraw/zinc/33/12/55/201331255.db2.gz GQYBLFTUDPITCR-JTQLQIEISA-N 1 2 211.261 0.274 20 30 BCEDLO CC#CCC[N@H+]1CCO[C@H](C(=O)OC)C1 ZINC000155400288 201331259 /nfs/dbraw/zinc/33/12/59/201331259.db2.gz GQYBLFTUDPITCR-JTQLQIEISA-N 1 2 211.261 0.274 20 30 BCEDLO C=CC[N@@H+]1CCN(S(C)(=O)=O)[C@@H](C)C1 ZINC000181578763 366828382 /nfs/dbraw/zinc/82/83/82/366828382.db2.gz OEASBBJQAXOTSB-VIFPVBQESA-N 1 2 218.322 0.138 20 30 BCEDLO C=CC[N@H+]1CCN(S(C)(=O)=O)[C@@H](C)C1 ZINC000181578763 366828390 /nfs/dbraw/zinc/82/83/90/366828390.db2.gz OEASBBJQAXOTSB-VIFPVBQESA-N 1 2 218.322 0.138 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1CCc2cc[nH]c(=O)c2C1 ZINC000619722610 363951139 /nfs/dbraw/zinc/95/11/39/363951139.db2.gz YFUORBIIVWSSHU-NSHDSACASA-N 1 2 248.282 0.873 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1CCc2cc[nH]c(=O)c2C1 ZINC000619722610 363951142 /nfs/dbraw/zinc/95/11/42/363951142.db2.gz YFUORBIIVWSSHU-NSHDSACASA-N 1 2 248.282 0.873 20 30 BCEDLO C[C@@H]1C[N@H+](CCN2CC[C@@](F)(C#N)C2)CCO1 ZINC000619721921 363938620 /nfs/dbraw/zinc/93/86/20/363938620.db2.gz BCHZYUZGUPWEME-VXGBXAGGSA-N 1 2 241.310 0.645 20 30 BCEDLO C[C@@H]1C[N@@H+](CCN2CC[C@@](F)(C#N)C2)CCO1 ZINC000619721921 363938623 /nfs/dbraw/zinc/93/86/23/363938623.db2.gz BCHZYUZGUPWEME-VXGBXAGGSA-N 1 2 241.310 0.645 20 30 BCEDLO CC[C@@H](C#N)C(=O)N(C)Cc1[nH]cc[nH+]1 ZINC000080531197 370778078 /nfs/dbraw/zinc/77/80/78/370778078.db2.gz DAUXXEVVQAAZIZ-QMMMGPOBSA-N 1 2 206.249 0.918 20 30 BCEDLO CC#CC[NH2+]Cc1cn([C@@H]2CCOC2)nn1 ZINC000630600383 364320189 /nfs/dbraw/zinc/32/01/89/364320189.db2.gz HIAFIMLIQOWYNY-LLVKDONJSA-N 1 2 220.276 0.352 20 30 BCEDLO CC#CC[NH2+]Cc1cn(C(C)(C)C(C)=O)nn1 ZINC000630606674 364329592 /nfs/dbraw/zinc/32/95/92/364329592.db2.gz NBDFPFNUVWLVMN-UHFFFAOYSA-N 1 2 234.303 0.715 20 30 BCEDLO CC#CC[NH2+]Cc1cn(CCOC2CCC2)nn1 ZINC000630601763 364317412 /nfs/dbraw/zinc/31/74/12/364317412.db2.gz OLUDJPPGSNVFCA-UHFFFAOYSA-N 1 2 248.330 0.960 20 30 BCEDLO C=C[C@@H]1OCC[C@H]1NC(=O)Cn1cc[nH+]c1 ZINC000573331402 364802450 /nfs/dbraw/zinc/80/24/50/364802450.db2.gz YXHWYBFFGUALNV-ZJUUUORDSA-N 1 2 221.260 0.343 20 30 BCEDLO N#CC1(CNC(=O)[C@@H]2CCc3c[nH+]cn3C2)CC1 ZINC000574159319 364998433 /nfs/dbraw/zinc/99/84/33/364998433.db2.gz JMXRHYXWVUBFDA-SNVBAGLBSA-N 1 2 244.298 0.865 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)C[C@@H]1CCCO1 ZINC000574523358 365082231 /nfs/dbraw/zinc/08/22/31/365082231.db2.gz OICOUTMVNABHAT-CMPLNLGQSA-N 1 2 239.319 0.516 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)CSC1CC1 ZINC000575063094 365183793 /nfs/dbraw/zinc/18/37/93/365183793.db2.gz JRKKFTZBSUFQGJ-NSHDSACASA-N 1 2 241.360 0.842 20 30 BCEDLO C[C@H]1CSCC[N@@H+]1CC(=O)NCC#N ZINC000172591935 365343776 /nfs/dbraw/zinc/34/37/76/365343776.db2.gz PTTKNWVGJIYEII-QMMMGPOBSA-N 1 2 213.306 0.063 20 30 BCEDLO C[C@H]1CSCC[N@H+]1CC(=O)NCC#N ZINC000172591935 365343785 /nfs/dbraw/zinc/34/37/85/365343785.db2.gz PTTKNWVGJIYEII-QMMMGPOBSA-N 1 2 213.306 0.063 20 30 BCEDLO COC(=O)C[N@H+](C)CCOCCC#N ZINC000338891089 365440333 /nfs/dbraw/zinc/44/03/33/365440333.db2.gz BIQPCLFUHRZNQC-UHFFFAOYSA-N 1 2 200.238 0.021 20 30 BCEDLO COC(=O)C[N@@H+](C)CCOCCC#N ZINC000338891089 365440335 /nfs/dbraw/zinc/44/03/35/365440335.db2.gz BIQPCLFUHRZNQC-UHFFFAOYSA-N 1 2 200.238 0.021 20 30 BCEDLO COC(=O)[C@@H]1CCCC[N@@H+]1CCOCCC#N ZINC000338882180 365440472 /nfs/dbraw/zinc/44/04/72/365440472.db2.gz YFYYBEGNTRMIMN-NSHDSACASA-N 1 2 240.303 0.944 20 30 BCEDLO COC(=O)[C@@H]1CCCC[N@H+]1CCOCCC#N ZINC000338882180 365440474 /nfs/dbraw/zinc/44/04/74/365440474.db2.gz YFYYBEGNTRMIMN-NSHDSACASA-N 1 2 240.303 0.944 20 30 BCEDLO C=CCOCC[N@@H+]1CCO[C@H](C(=O)OC)C1 ZINC000338960293 365443254 /nfs/dbraw/zinc/44/32/54/365443254.db2.gz BZXVAARNPILPGJ-JTQLQIEISA-N 1 2 229.276 0.063 20 30 BCEDLO C=CCOCC[N@H+]1CCO[C@H](C(=O)OC)C1 ZINC000338960293 365443259 /nfs/dbraw/zinc/44/32/59/365443259.db2.gz BZXVAARNPILPGJ-JTQLQIEISA-N 1 2 229.276 0.063 20 30 BCEDLO C#CC[C@@H](C)NC(=O)[C@@H]1CC(F)(F)C[NH2+]1 ZINC000368491612 367097642 /nfs/dbraw/zinc/09/76/42/367097642.db2.gz WGWWGHQGSDHFGH-SFYZADRCSA-N 1 2 216.231 0.512 20 30 BCEDLO Cc1ccnc(C(=O)N[C@@](C)(C#N)C[NH+](C)C)n1 ZINC000579964569 367106288 /nfs/dbraw/zinc/10/62/88/367106288.db2.gz LPFUTLITDJFJFI-LBPRGKRZSA-N 1 2 247.302 0.359 20 30 BCEDLO C[C@H](CC#N)[NH2+]CC(=O)NCC(F)(F)F ZINC000068613004 370820988 /nfs/dbraw/zinc/82/09/88/370820988.db2.gz FRALABOJUJHTFA-ZCFIWIBFSA-N 1 2 223.198 0.557 20 30 BCEDLO C#CCN1CCC[C@@H]([NH+]2CCOCC2)C1 ZINC000382501985 367530841 /nfs/dbraw/zinc/53/08/41/367530841.db2.gz SKMZMMZMVQADIR-GFCCVEGCSA-N 1 2 208.305 0.416 20 30 BCEDLO Cc1cc(C(=O)N[C@](C)(C#N)C[NH+](C)C)ccn1 ZINC000581551153 367584430 /nfs/dbraw/zinc/58/44/30/367584430.db2.gz CTLCMVGRYAGIOT-CYBMUJFWSA-N 1 2 246.314 0.964 20 30 BCEDLO COC[C@@](C)(C#N)NC(=O)C[NH+]1CC(C)(C)C1 ZINC000581833846 367836640 /nfs/dbraw/zinc/83/66/40/367836640.db2.gz YMKNMOIWVGMNOC-GFCCVEGCSA-N 1 2 239.319 0.373 20 30 BCEDLO N#CCN(C(=O)[C@@H]1CCc2[nH+]ccn2C1)C1CC1 ZINC000615728137 368227529 /nfs/dbraw/zinc/22/75/29/368227529.db2.gz CGALNBBTUCWYDK-SNVBAGLBSA-N 1 2 244.298 0.960 20 30 BCEDLO C[C@@H](C#N)CNC(=O)[C@H]1CCc2[nH+]ccn2C1 ZINC000615759297 368272831 /nfs/dbraw/zinc/27/28/31/368272831.db2.gz NCJHNIIXORELLP-UWVGGRQHSA-N 1 2 232.287 0.721 20 30 BCEDLO N#CCCCNC(=O)[C@@H]1CCc2[nH+]ccn2C1 ZINC000615788918 368304263 /nfs/dbraw/zinc/30/42/63/368304263.db2.gz JBNIOXVDSSMOFH-SNVBAGLBSA-N 1 2 232.287 0.865 20 30 BCEDLO C=C[C@@H](O)C(=O)NC(C)(C)c1[nH]cc[nH+]1 ZINC000615955704 368773160 /nfs/dbraw/zinc/77/31/60/368773160.db2.gz ZMRISZKIWNMIEA-SSDOTTSWSA-N 1 2 209.249 0.308 20 30 BCEDLO C=C[C@@H](O)C(=O)Nc1nc(C[NH+](C)C)cs1 ZINC000616193979 369024423 /nfs/dbraw/zinc/02/44/23/369024423.db2.gz SWKKHENZPZCFCZ-MRVPVSSYSA-N 1 2 241.316 0.690 20 30 BCEDLO N#CCNC(=O)C[N@@H+]1CCOC[C@H]1C1CCC1 ZINC000567383033 326180170 /nfs/dbraw/zinc/18/01/70/326180170.db2.gz ICPXFXGXSDOIGE-NSHDSACASA-N 1 2 237.303 0.127 20 30 BCEDLO N#CCNC(=O)C[N@H+]1CCOC[C@H]1C1CCC1 ZINC000567383033 326180172 /nfs/dbraw/zinc/18/01/72/326180172.db2.gz ICPXFXGXSDOIGE-NSHDSACASA-N 1 2 237.303 0.127 20 30 BCEDLO COCCN(CC#N)CC[N@@H+]1CCO[C@@H](C)C1 ZINC000459529763 203295001 /nfs/dbraw/zinc/29/50/01/203295001.db2.gz FRWPXIFQNBSERO-LBPRGKRZSA-N 1 2 241.335 0.179 20 30 BCEDLO COCCN(CC#N)CC[N@H+]1CCO[C@@H](C)C1 ZINC000459529763 203295005 /nfs/dbraw/zinc/29/50/05/203295005.db2.gz FRWPXIFQNBSERO-LBPRGKRZSA-N 1 2 241.335 0.179 20 30 BCEDLO C=C[C@@H]([NH2+]C1CCN(C(C)=O)CC1)C(=O)OC ZINC000619699712 369533842 /nfs/dbraw/zinc/53/38/42/369533842.db2.gz MLLNDOHQDQEZLM-LLVKDONJSA-N 1 2 240.303 0.315 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+](C)C[C@@H](O)C1CC1 ZINC000619718542 369549102 /nfs/dbraw/zinc/54/91/02/369549102.db2.gz ONGODFIMAIXIHI-VHSXEESVSA-N 1 2 213.277 0.417 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+](C)C[C@@H](O)C1CC1 ZINC000619718542 369549106 /nfs/dbraw/zinc/54/91/06/369549106.db2.gz ONGODFIMAIXIHI-VHSXEESVSA-N 1 2 213.277 0.417 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+](C)CCCC(=O)NC ZINC000619720066 369549964 /nfs/dbraw/zinc/54/99/64/369549964.db2.gz XOAZPSUZWPZVAI-SECBINFHSA-N 1 2 228.292 0.172 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+](C)CCCC(=O)NC ZINC000619720066 369549968 /nfs/dbraw/zinc/54/99/68/369549968.db2.gz XOAZPSUZWPZVAI-SECBINFHSA-N 1 2 228.292 0.172 20 30 BCEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)[C@H]1C[C@@H]1C(F)F ZINC000567995101 326293677 /nfs/dbraw/zinc/29/36/77/326293677.db2.gz BAWHLMSEVLSCSV-LAEOZQHASA-N 1 2 245.273 0.848 20 30 BCEDLO N#Cc1cccc(C[N@H+]2CCOC[C@@H](O)C2)n1 ZINC000602676785 369839634 /nfs/dbraw/zinc/83/96/34/369839634.db2.gz DWCZWXMIMPVCLC-LBPRGKRZSA-N 1 2 233.271 0.146 20 30 BCEDLO N#Cc1cccc(C[N@@H+]2CCOC[C@@H](O)C2)n1 ZINC000602676785 369839636 /nfs/dbraw/zinc/83/96/36/369839636.db2.gz DWCZWXMIMPVCLC-LBPRGKRZSA-N 1 2 233.271 0.146 20 30 BCEDLO N#Cc1cccc(C[N@H+]2CCCC[C@H]2C(N)=O)n1 ZINC000602432922 369788670 /nfs/dbraw/zinc/78/86/70/369788670.db2.gz KCMRIYLJHYEWOF-LBPRGKRZSA-N 1 2 244.298 0.793 20 30 BCEDLO N#Cc1cccc(C[N@@H+]2CCCC[C@H]2C(N)=O)n1 ZINC000602432922 369788672 /nfs/dbraw/zinc/78/86/72/369788672.db2.gz KCMRIYLJHYEWOF-LBPRGKRZSA-N 1 2 244.298 0.793 20 30 BCEDLO C[N@H+](CC(=O)NC1CC1)Cc1cccc(C#N)n1 ZINC000602433141 369788723 /nfs/dbraw/zinc/78/87/23/369788723.db2.gz RGEFFAYTTNQARP-UHFFFAOYSA-N 1 2 244.298 0.664 20 30 BCEDLO C[N@@H+](CC(=O)NC1CC1)Cc1cccc(C#N)n1 ZINC000602433141 369788725 /nfs/dbraw/zinc/78/87/25/369788725.db2.gz RGEFFAYTTNQARP-UHFFFAOYSA-N 1 2 244.298 0.664 20 30 BCEDLO CCC[N@H+](CC(=O)NC)Cc1cccc(C#N)n1 ZINC000602450641 369789602 /nfs/dbraw/zinc/78/96/02/369789602.db2.gz RICRAVVZTPOBCS-UHFFFAOYSA-N 1 2 246.314 0.911 20 30 BCEDLO CCC[N@@H+](CC(=O)NC)Cc1cccc(C#N)n1 ZINC000602450641 369789607 /nfs/dbraw/zinc/78/96/07/369789607.db2.gz RICRAVVZTPOBCS-UHFFFAOYSA-N 1 2 246.314 0.911 20 30 BCEDLO N#Cc1cccc(C[N@@H+]2CCNC(=O)CC2)n1 ZINC000602466692 369791880 /nfs/dbraw/zinc/79/18/80/369791880.db2.gz ZQWICZATFKKOID-UHFFFAOYSA-N 1 2 230.271 0.275 20 30 BCEDLO N#Cc1cccc(C[N@H+]2CCNC(=O)CC2)n1 ZINC000602466692 369791883 /nfs/dbraw/zinc/79/18/83/369791883.db2.gz ZQWICZATFKKOID-UHFFFAOYSA-N 1 2 230.271 0.275 20 30 BCEDLO N#Cc1cccc(C[N@H+]2CCSC[C@@H]2CO)n1 ZINC000602750137 369848802 /nfs/dbraw/zinc/84/88/02/369848802.db2.gz CWXFIHVWFIOVNP-LBPRGKRZSA-N 1 2 249.339 0.863 20 30 BCEDLO N#Cc1cccc(C[N@@H+]2CCSC[C@@H]2CO)n1 ZINC000602750137 369848807 /nfs/dbraw/zinc/84/88/07/369848807.db2.gz CWXFIHVWFIOVNP-LBPRGKRZSA-N 1 2 249.339 0.863 20 30 BCEDLO C=C[C@](C)(O)CC(=O)N[C@@H](C)c1[nH+]ccn1C ZINC000620605455 369954472 /nfs/dbraw/zinc/95/44/72/369954472.db2.gz DNMQYUDRFOBGNG-CABZTGNLSA-N 1 2 237.303 0.924 20 30 BCEDLO C=C[C@H](CO)NC(=O)[C@H]1CCc2[nH+]ccn2C1 ZINC000620590397 369942036 /nfs/dbraw/zinc/94/20/36/369942036.db2.gz ZLMQEMWZXSVSIN-VHSXEESVSA-N 1 2 235.287 0.109 20 30 BCEDLO CC1(C#N)CN(C(=O)CCc2c[nH+]c[nH]2)C1 ZINC000281750900 371397862 /nfs/dbraw/zinc/39/78/62/371397862.db2.gz JTUQIHJVAOWMDI-UHFFFAOYSA-N 1 2 218.260 0.714 20 30 BCEDLO CC1(C#N)CN(C(=O)CCc2c[nH]c[nH+]2)C1 ZINC000281750900 371397866 /nfs/dbraw/zinc/39/78/66/371397866.db2.gz JTUQIHJVAOWMDI-UHFFFAOYSA-N 1 2 218.260 0.714 20 30 BCEDLO C=CCCOCC(=O)N1CCc2[nH]c[nH+]c2C1 ZINC000627366815 371584000 /nfs/dbraw/zinc/58/40/00/371584000.db2.gz CUOCAEFJIHHDBE-UHFFFAOYSA-N 1 2 235.287 0.887 20 30 BCEDLO C=CCCOCC(=O)N1CCc2[nH+]c[nH]c2C1 ZINC000627366815 371584007 /nfs/dbraw/zinc/58/40/07/371584007.db2.gz CUOCAEFJIHHDBE-UHFFFAOYSA-N 1 2 235.287 0.887 20 30 BCEDLO C=C[C@](C)(O)CC(=O)N1CCc2[nH]c[nH+]c2C1 ZINC000627370898 371588852 /nfs/dbraw/zinc/58/88/52/371588852.db2.gz PRZLSPUZMJQSOO-LBPRGKRZSA-N 1 2 235.287 0.622 20 30 BCEDLO C=C[C@](C)(O)CC(=O)N1CCc2[nH+]c[nH]c2C1 ZINC000627370898 371588858 /nfs/dbraw/zinc/58/88/58/371588858.db2.gz PRZLSPUZMJQSOO-LBPRGKRZSA-N 1 2 235.287 0.622 20 30 BCEDLO COCC[N@H+](CCC#N)C[C@H](C)OC ZINC000164061831 372089999 /nfs/dbraw/zinc/08/99/99/372089999.db2.gz YEZFEAYMMKVTEC-JTQLQIEISA-N 1 2 200.282 0.883 20 30 BCEDLO COCC[N@@H+](CCC#N)C[C@H](C)OC ZINC000164061831 372090005 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/nfs/dbraw/zinc/04/45/63/384044563.db2.gz KTBOPBRMDGWPQR-UHFFFAOYSA-N 1 2 205.261 0.921 20 30 BCEDLO N#CCN1CCN(Cc2[nH]cc[nH+]2)CC1 ZINC000407948014 384044852 /nfs/dbraw/zinc/04/48/52/384044852.db2.gz PUWSFPDRMJXFOF-UHFFFAOYSA-N 1 2 205.265 0.051 20 30 BCEDLO COc1cccc(C[NH+]2CCN(CC#N)CC2)n1 ZINC000070093676 384079998 /nfs/dbraw/zinc/07/99/98/384079998.db2.gz VHPKAPZRUOFDDU-UHFFFAOYSA-N 1 2 246.314 0.731 20 30 BCEDLO C=CCCS(=O)(=O)NCC(F)(F)C[NH3+] ZINC000186987737 384173341 /nfs/dbraw/zinc/17/33/41/384173341.db2.gz BXSHBQVGKJURRW-UHFFFAOYSA-N 1 2 228.264 0.076 20 30 BCEDLO C#CCN(CC#C)[C@@H](C)C[NH+]1CCOCC1 ZINC000299301192 384173590 /nfs/dbraw/zinc/17/35/90/384173590.db2.gz OJEKWLBZKQDROO-ZDUSSCGKSA-N 1 2 220.316 0.276 20 30 BCEDLO CN(C(=O)[C@@H]1C[N@H+](C)CCO1)C1(C#N)CCC1 ZINC000081288798 384183757 /nfs/dbraw/zinc/18/37/57/384183757.db2.gz ITVUIHULLQKHDO-JTQLQIEISA-N 1 2 237.303 0.222 20 30 BCEDLO CN(C(=O)[C@@H]1C[N@@H+](C)CCO1)C1(C#N)CCC1 ZINC000081288798 384183762 /nfs/dbraw/zinc/18/37/62/384183762.db2.gz ITVUIHULLQKHDO-JTQLQIEISA-N 1 2 237.303 0.222 20 30 BCEDLO C#CC[NH+](CC#C)[C@@H](C)C(=O)NC(=O)NC(C)C ZINC000299398162 384206221 /nfs/dbraw/zinc/20/62/21/384206221.db2.gz UPUDCHPAPJVURH-NSHDSACASA-N 1 2 249.314 0.178 20 30 BCEDLO C[C@H](C#N)CN(C)C(=O)NCCn1cc[nH+]c1 ZINC000043311829 384269720 /nfs/dbraw/zinc/26/97/20/384269720.db2.gz TXTAZIKAKMTYRB-SNVBAGLBSA-N 1 2 235.291 0.684 20 30 BCEDLO C#CCC[NH+]1CCN(C(=O)C2(C(C)=O)CC2)CC1 ZINC000293528991 533052370 /nfs/dbraw/zinc/05/23/70/533052370.db2.gz WSROPIPYFGJREC-UHFFFAOYSA-N 1 2 248.326 0.523 20 30 BCEDLO C#CC[NH+](CC#C)CC(=O)N[C@](C)(C#N)C1CC1 ZINC000076185352 384362073 /nfs/dbraw/zinc/36/20/73/384362073.db2.gz ALLYOUBKNHZRIL-CQSZACIVSA-N 1 2 243.310 0.363 20 30 BCEDLO C[N@@H+]1CCO[C@@H](C(=O)N[C@H](C#N)C(C)(C)C)C1 ZINC000085440775 384523762 /nfs/dbraw/zinc/52/37/62/384523762.db2.gz RZYVXJBAEBLZHL-NXEZZACHSA-N 1 2 239.319 0.371 20 30 BCEDLO C[N@H+]1CCO[C@@H](C(=O)N[C@H](C#N)C(C)(C)C)C1 ZINC000085440775 384523766 /nfs/dbraw/zinc/52/37/66/384523766.db2.gz RZYVXJBAEBLZHL-NXEZZACHSA-N 1 2 239.319 0.371 20 30 BCEDLO CC[N@H+](C[C@@H](C)C#N)[C@H](C)C(=O)NC(N)=O ZINC000249969438 384529373 /nfs/dbraw/zinc/52/93/73/384529373.db2.gz OKPCIXSBVHUAQS-JGVFFNPUSA-N 1 2 226.280 0.051 20 30 BCEDLO CC[N@@H+](C[C@@H](C)C#N)[C@H](C)C(=O)NC(N)=O ZINC000249969438 384529377 /nfs/dbraw/zinc/52/93/77/384529377.db2.gz OKPCIXSBVHUAQS-JGVFFNPUSA-N 1 2 226.280 0.051 20 30 BCEDLO Cc1nc2[nH]ccc2c(NCC#CCO)[nH+]1 ZINC000309725546 384559299 /nfs/dbraw/zinc/55/92/99/384559299.db2.gz XSFLYWSKGRZCCQ-UHFFFAOYSA-N 1 2 216.244 0.674 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)CN1Cc2cccnc2C1=O ZINC000491387836 384664301 /nfs/dbraw/zinc/66/43/01/384664301.db2.gz YWPYERZOYKRCOY-SNVBAGLBSA-N 1 2 229.283 0.948 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)CN1Cc2cccnc2C1=O ZINC000491387836 384664305 /nfs/dbraw/zinc/66/43/05/384664305.db2.gz YWPYERZOYKRCOY-SNVBAGLBSA-N 1 2 229.283 0.948 20 30 BCEDLO CN1C(=O)N[C@@H]2C[N@@H+](CC3(C#N)CC3)CC[C@@H]21 ZINC000408041250 384688490 /nfs/dbraw/zinc/68/84/90/384688490.db2.gz FZWMKDLUEMHPGE-ZJUUUORDSA-N 1 2 234.303 0.388 20 30 BCEDLO CN1C(=O)N[C@@H]2C[N@H+](CC3(C#N)CC3)CC[C@@H]21 ZINC000408041250 384688496 /nfs/dbraw/zinc/68/84/96/384688496.db2.gz FZWMKDLUEMHPGE-ZJUUUORDSA-N 1 2 234.303 0.388 20 30 BCEDLO C#CCNC(=O)N[C@@H](c1[nH+]ccn1C)C1CC1 ZINC000491786131 384700278 /nfs/dbraw/zinc/70/02/78/384700278.db2.gz UEDTZYHSNWGSAH-SNVBAGLBSA-N 1 2 232.287 0.804 20 30 BCEDLO N#Cc1cnc(C[N@@H+]2CC[C@@H]3OCC[C@@H]3C2)nc1 ZINC000565654022 384735306 /nfs/dbraw/zinc/73/53/06/384735306.db2.gz GQBHDHBNSSSBGS-NEPJUHHUSA-N 1 2 244.298 0.959 20 30 BCEDLO N#Cc1cnc(C[N@H+]2CC[C@@H]3OCC[C@@H]3C2)nc1 ZINC000565654022 384735310 /nfs/dbraw/zinc/73/53/10/384735310.db2.gz GQBHDHBNSSSBGS-NEPJUHHUSA-N 1 2 244.298 0.959 20 30 BCEDLO C#CCN(CC)C(=O)N[C@H]1CCn2cc[nH+]c2C1 ZINC000491040973 384754715 /nfs/dbraw/zinc/75/47/15/384754715.db2.gz WSWFURRWSYOJRE-NSHDSACASA-N 1 2 246.314 0.863 20 30 BCEDLO Cn1cc[nH+]c1CN1CCN(CCC#N)CC1 ZINC000105904754 384816998 /nfs/dbraw/zinc/81/69/98/384816998.db2.gz YAODMGXHYICKLY-UHFFFAOYSA-N 1 2 233.319 0.451 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+]1CCO[C@@H](C2CC2)C1 ZINC000363783287 384833801 /nfs/dbraw/zinc/83/38/01/384833801.db2.gz UAHAQUIBVYBGLF-CMPLNLGQSA-N 1 2 236.315 0.235 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+]1CCO[C@@H](C2CC2)C1 ZINC000363783287 384833805 /nfs/dbraw/zinc/83/38/05/384833805.db2.gz UAHAQUIBVYBGLF-CMPLNLGQSA-N 1 2 236.315 0.235 20 30 BCEDLO C[C@H](C#N)C(=O)N1CC(n2cc[nH+]c2)C1 ZINC000531062273 384785769 /nfs/dbraw/zinc/78/57/69/384785769.db2.gz NWVXKEKTVUBOQL-MRVPVSSYSA-N 1 2 204.233 0.426 20 30 BCEDLO Cn1cc[nH+]c1CNC(=O)C1(C#N)CCC1 ZINC000083798209 384798558 /nfs/dbraw/zinc/79/85/58/384798558.db2.gz YYDRNBATTMBHPZ-UHFFFAOYSA-N 1 2 218.260 0.730 20 30 BCEDLO COC(=O)[C@H]1C[N@H+](CCCC#N)CCO1 ZINC000103148374 384812591 /nfs/dbraw/zinc/81/25/91/384812591.db2.gz KXHSDSITUAMIPO-SECBINFHSA-N 1 2 212.249 0.164 20 30 BCEDLO COC(=O)[C@H]1C[N@@H+](CCCC#N)CCO1 ZINC000103148374 384812597 /nfs/dbraw/zinc/81/25/97/384812597.db2.gz KXHSDSITUAMIPO-SECBINFHSA-N 1 2 212.249 0.164 20 30 BCEDLO C=CC[C@@H](CO)CNC(=O)[C@@H]1C[C@H]1c1c[nH+]c[nH]1 ZINC000635765887 384906677 /nfs/dbraw/zinc/90/66/77/384906677.db2.gz IWJLXJGMYMDZDP-GMTAPVOTSA-N 1 2 249.314 0.814 20 30 BCEDLO C=CC[C@@H](CO)CNC(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1 ZINC000635765887 384906681 /nfs/dbraw/zinc/90/66/81/384906681.db2.gz IWJLXJGMYMDZDP-GMTAPVOTSA-N 1 2 249.314 0.814 20 30 BCEDLO C=CCn1cc(C(=O)NCCn2cc[nH+]c2)nn1 ZINC000648221179 384947178 /nfs/dbraw/zinc/94/71/78/384947178.db2.gz DHUZBDNOEODFEI-UHFFFAOYSA-N 1 2 246.274 0.091 20 30 BCEDLO CC#CCCNC(=O)Cc1c[nH+]cn1C ZINC000557753961 385113668 /nfs/dbraw/zinc/11/36/68/385113668.db2.gz SEPHNOXVJHAGQH-UHFFFAOYSA-N 1 2 205.261 0.492 20 30 BCEDLO N#Cc1ccccc1C[NH2+]C1(C(N)=O)CC1 ZINC000177734708 385091027 /nfs/dbraw/zinc/09/10/27/385091027.db2.gz ZOSOMLINVWLDDO-UHFFFAOYSA-N 1 2 215.256 0.666 20 30 BCEDLO CC#CCN1CC[NH+]([C@@H](C)C(=O)NC2CC2)CC1 ZINC000157522503 385205180 /nfs/dbraw/zinc/20/51/80/385205180.db2.gz SYDPGRKXRAQQLI-LBPRGKRZSA-N 1 2 249.358 0.294 20 30 BCEDLO CC#CC[NH+]1CCN([C@@H](C)C(=O)NC2CC2)CC1 ZINC000157522503 385205188 /nfs/dbraw/zinc/20/51/88/385205188.db2.gz SYDPGRKXRAQQLI-LBPRGKRZSA-N 1 2 249.358 0.294 20 30 BCEDLO C=CCOC[C@H]([NH2+]CC(C)C)C(=O)OC ZINC000308904829 385276396 /nfs/dbraw/zinc/27/63/96/385276396.db2.gz CFRKYRBGABSCPZ-JTQLQIEISA-N 1 2 215.293 0.976 20 30 BCEDLO C#CC[N@@H+](CC(=O)NC(=O)NCC=C)C1CC1 ZINC000491304473 385329746 /nfs/dbraw/zinc/32/97/46/385329746.db2.gz GIKLZAZNKULWSI-UHFFFAOYSA-N 1 2 235.287 0.096 20 30 BCEDLO C#CC[N@H+](CC(=O)NC(=O)NCC=C)C1CC1 ZINC000491304473 385329753 /nfs/dbraw/zinc/32/97/53/385329753.db2.gz GIKLZAZNKULWSI-UHFFFAOYSA-N 1 2 235.287 0.096 20 30 BCEDLO CN(CC[NH+]1CCOCC1)C(=O)C(C)(C)C#N ZINC000408002453 385360454 /nfs/dbraw/zinc/36/04/54/385360454.db2.gz UJZCYMWJBYBLCM-UHFFFAOYSA-N 1 2 239.319 0.327 20 30 BCEDLO C#C[C@H](C)N(C)C(=O)[C@@H]1CCn2c[nH+]cc2C1 ZINC000491664991 385419563 /nfs/dbraw/zinc/41/95/63/385419563.db2.gz JYYAQAJJMOPXAE-WDEREUQCSA-N 1 2 231.299 0.926 20 30 BCEDLO C#CC[NH+](CC#C)C[C@@H](O)C(F)(F)F ZINC000121403852 533118901 /nfs/dbraw/zinc/11/89/01/533118901.db2.gz ARBZLWMLKONUID-MRVPVSSYSA-N 1 2 205.179 0.478 20 30 BCEDLO C=CCOC[C@H]([NH2+]C[C@@H]1C[C@H]1C)C(=O)OC ZINC000309490095 385619873 /nfs/dbraw/zinc/61/98/73/385619873.db2.gz WUZYYWKLEUFWBG-VWYCJHECSA-N 1 2 227.304 0.976 20 30 BCEDLO C[C@@H](C#N)CNC(=O)C=Cc1c[nH]c[nH+]1 ZINC000492759958 533151308 /nfs/dbraw/zinc/15/13/08/533151308.db2.gz CRGUVZDBGMMCMG-SGJFDWMWSA-N 1 2 204.233 0.699 20 30 BCEDLO C#CC[N@H+]1CCC[C@@H]1c1nc(N(C)C)no1 ZINC000366714520 533155476 /nfs/dbraw/zinc/15/54/76/533155476.db2.gz TYABDCYIWKFYFP-SECBINFHSA-N 1 2 220.276 0.906 20 30 BCEDLO C#CC[N@@H+]1CCC[C@@H]1c1nc(N(C)C)no1 ZINC000366714520 533155481 /nfs/dbraw/zinc/15/54/81/533155481.db2.gz TYABDCYIWKFYFP-SECBINFHSA-N 1 2 220.276 0.906 20 30 BCEDLO CC[N@@H+]1CCOC[C@H]1C(=O)NCCCC#N ZINC000345144790 386009259 /nfs/dbraw/zinc/00/92/59/386009259.db2.gz GEHZGYPNWDGOJU-JTQLQIEISA-N 1 2 225.292 0.127 20 30 BCEDLO CC[N@H+]1CCOC[C@H]1C(=O)NCCCC#N ZINC000345144790 386009266 /nfs/dbraw/zinc/00/92/66/386009266.db2.gz GEHZGYPNWDGOJU-JTQLQIEISA-N 1 2 225.292 0.127 20 30 BCEDLO CC#CC[N@@H+]1C[C@@H]2CCS(=O)(=O)[C@@H]2C1 ZINC000334432533 386051008 /nfs/dbraw/zinc/05/10/08/386051008.db2.gz LJXAAFUVRWCXCP-VHSXEESVSA-N 1 2 213.302 0.129 20 30 BCEDLO CC#CC[N@H+]1C[C@@H]2CCS(=O)(=O)[C@@H]2C1 ZINC000334432533 386051013 /nfs/dbraw/zinc/05/10/13/386051013.db2.gz LJXAAFUVRWCXCP-VHSXEESVSA-N 1 2 213.302 0.129 20 30 BCEDLO C#CC[N@@H+](CC(=O)N[C@](C)(C#N)C1CC1)C1CC1 ZINC000274130733 386075629 /nfs/dbraw/zinc/07/56/29/386075629.db2.gz IKIXFBHNXAIDOM-CQSZACIVSA-N 1 2 245.326 0.892 20 30 BCEDLO C#CC[N@H+](CC(=O)N[C@](C)(C#N)C1CC1)C1CC1 ZINC000274130733 386075635 /nfs/dbraw/zinc/07/56/35/386075635.db2.gz IKIXFBHNXAIDOM-CQSZACIVSA-N 1 2 245.326 0.892 20 30 BCEDLO C=CCNC(=O)[C@H](C)N1CCc2[nH+]c[nH]c2C1 ZINC000647933271 386344461 /nfs/dbraw/zinc/34/44/61/386344461.db2.gz IFSPBBGLELRZAS-VIFPVBQESA-N 1 2 234.303 0.459 20 30 BCEDLO CC#CCNC(=O)[C@@H](c1c[nH+]cn1C)N(C)C ZINC000280896059 386356948 /nfs/dbraw/zinc/35/69/48/386356948.db2.gz DKVDIGNYMJGDOZ-LLVKDONJSA-N 1 2 234.303 0.162 20 30 BCEDLO C#CCNC(=O)N1CCC(c2c[nH+]c[nH]2)CC1 ZINC000371923134 533166505 /nfs/dbraw/zinc/16/65/05/533166505.db2.gz NDDKVUIXMJVWQY-UHFFFAOYSA-N 1 2 232.287 0.932 20 30 BCEDLO C#CCNC(=O)N1CCC(c2c[nH]c[nH+]2)CC1 ZINC000371923134 533166510 /nfs/dbraw/zinc/16/65/10/533166510.db2.gz NDDKVUIXMJVWQY-UHFFFAOYSA-N 1 2 232.287 0.932 20 30 BCEDLO C#C[C@@H](C)Nc1ncnc2c1C[N@H+](C)CC2 ZINC000274792119 386425400 /nfs/dbraw/zinc/42/54/00/386425400.db2.gz YOUGYSMYCJUEGQ-SECBINFHSA-N 1 2 216.288 0.898 20 30 BCEDLO C#C[C@@H](C)Nc1ncnc2c1C[N@@H+](C)CC2 ZINC000274792119 386425409 /nfs/dbraw/zinc/42/54/09/386425409.db2.gz YOUGYSMYCJUEGQ-SECBINFHSA-N 1 2 216.288 0.898 20 30 BCEDLO Cc1cc(NCC[C@@H](C)O)c(C#N)c[nH+]1 ZINC000399214025 386492806 /nfs/dbraw/zinc/49/28/06/386492806.db2.gz YZJNPDCNCURETE-SECBINFHSA-N 1 2 205.261 0.866 20 30 BCEDLO N#Cc1cccc(C[N@H+]2CCOC[C@H]2CO)c1 ZINC000168131680 386518505 /nfs/dbraw/zinc/51/85/05/386518505.db2.gz NWXXRSOOBHNZLY-CYBMUJFWSA-N 1 2 232.283 0.751 20 30 BCEDLO N#Cc1cccc(C[N@@H+]2CCOC[C@H]2CO)c1 ZINC000168131680 386518509 /nfs/dbraw/zinc/51/85/09/386518509.db2.gz NWXXRSOOBHNZLY-CYBMUJFWSA-N 1 2 232.283 0.751 20 30 BCEDLO CC#CC[C@H](CO)Nc1cc[nH+]c(C)n1 ZINC000645405075 386464574 /nfs/dbraw/zinc/46/45/74/386464574.db2.gz YIJGVZIOASVDTR-SNVBAGLBSA-N 1 2 205.261 0.971 20 30 BCEDLO CC[N@H+](CC1(C#N)CC1)[C@H]1CCNC1=O ZINC000408423847 386574218 /nfs/dbraw/zinc/57/42/18/386574218.db2.gz QNRAZPXDKYOPLT-VIFPVBQESA-N 1 2 207.277 0.501 20 30 BCEDLO CC[N@@H+](CC1(C#N)CC1)[C@H]1CCNC1=O ZINC000408423847 386574221 /nfs/dbraw/zinc/57/42/21/386574221.db2.gz QNRAZPXDKYOPLT-VIFPVBQESA-N 1 2 207.277 0.501 20 30 BCEDLO C[C@@H](C(=O)N[C@](C)(C#N)C[NH+](C)C)C1CC1 ZINC000519756626 386546844 /nfs/dbraw/zinc/54/68/44/386546844.db2.gz DMHBEARVAKSBRT-BXKDBHETSA-N 1 2 223.320 0.993 20 30 BCEDLO CC[N@H+](CC1(C#N)CC1)[C@@H]1CCNC1=O ZINC000408423844 386573775 /nfs/dbraw/zinc/57/37/75/386573775.db2.gz QNRAZPXDKYOPLT-SECBINFHSA-N 1 2 207.277 0.501 20 30 BCEDLO CC[N@@H+](CC1(C#N)CC1)[C@@H]1CCNC1=O ZINC000408423844 386573778 /nfs/dbraw/zinc/57/37/78/386573778.db2.gz QNRAZPXDKYOPLT-SECBINFHSA-N 1 2 207.277 0.501 20 30 BCEDLO Cn1c[nH+]cc1CNC(=O)N[C@@H]1CC[C@H](C#N)C1 ZINC000425551945 386622967 /nfs/dbraw/zinc/62/29/67/386622967.db2.gz PKLSVCAUQQEFTO-VHSXEESVSA-N 1 2 247.302 0.912 20 30 BCEDLO COC[C@](C)(C#N)NC(=O)C=Cc1c[nH]c[nH+]1 ZINC000492872688 533180655 /nfs/dbraw/zinc/18/06/55/533180655.db2.gz ZLVAMXVIIWGHAP-BYCRGOAPSA-N 1 2 234.259 0.468 20 30 BCEDLO C[C@@H](C(=O)NC1CC1)[N@@H+]1C[C@@H]2COC[C@H](C1)O2 ZINC000328697569 386612692 /nfs/dbraw/zinc/61/26/92/386612692.db2.gz URCXGTXLLQVOEV-INTQDDNPSA-N 1 2 240.303 0.593 20 30 BCEDLO C[C@@H](C(=O)NC1CC1)[N@H+]1C[C@@H]2COC[C@H](C1)O2 ZINC000328697569 386612697 /nfs/dbraw/zinc/61/26/97/386612697.db2.gz URCXGTXLLQVOEV-INTQDDNPSA-N 1 2 240.303 0.593 20 30 BCEDLO Cc1cc(NCC(C)(C)OCCO)c(C#N)c[nH+]1 ZINC000399024448 386613202 /nfs/dbraw/zinc/61/32/02/386613202.db2.gz GTCJWKQPUFLKOT-UHFFFAOYSA-N 1 2 249.314 0.883 20 30 BCEDLO Cc1[nH+]ccn1CCCNC([O-])=[NH+]C[C@H](C)O ZINC000330439336 386738191 /nfs/dbraw/zinc/73/81/91/386738191.db2.gz ODAOQQQGJCRYQQ-VIFPVBQESA-N 1 2 240.307 0.466 20 30 BCEDLO Cc1[nH+]ccn1CCC[NH+]=C([O-])NC[C@H](C)O ZINC000330439336 386738197 /nfs/dbraw/zinc/73/81/97/386738197.db2.gz ODAOQQQGJCRYQQ-VIFPVBQESA-N 1 2 240.307 0.466 20 30 BCEDLO N#CCC[N@H+]1CCC[C@@](O)(Cn2ccnn2)C1 ZINC000330510384 386745572 /nfs/dbraw/zinc/74/55/72/386745572.db2.gz ATCYGEKCBKGTGT-NSHDSACASA-N 1 2 235.291 0.019 20 30 BCEDLO N#CCC[N@@H+]1CCC[C@@](O)(Cn2ccnn2)C1 ZINC000330510384 386745576 /nfs/dbraw/zinc/74/55/76/386745576.db2.gz ATCYGEKCBKGTGT-NSHDSACASA-N 1 2 235.291 0.019 20 30 BCEDLO C[C@@H](C(=O)NCCCCC#N)[NH+]1CCOCC1 ZINC000330574892 386793076 /nfs/dbraw/zinc/79/30/76/386793076.db2.gz LVXVMLLMYJRZSV-NSHDSACASA-N 1 2 239.319 0.517 20 30 BCEDLO Cc1cc(NCC(=O)NC2CC2)c(C#N)c[nH+]1 ZINC000399512845 386931231 /nfs/dbraw/zinc/93/12/31/386931231.db2.gz OHHAKAQKYNJNMN-UHFFFAOYSA-N 1 2 230.271 0.374 20 30 BCEDLO N#CC1(NC(=O)C[NH+]2CCSCC2)CCC1 ZINC000525893744 386992522 /nfs/dbraw/zinc/99/25/22/386992522.db2.gz LCJAXJDPOUHPCL-UHFFFAOYSA-N 1 2 239.344 0.598 20 30 BCEDLO C=C[C@@H](C)NC(=O)N[C@H](C)C[NH+]1CCOCC1 ZINC000334046429 387050258 /nfs/dbraw/zinc/05/02/58/387050258.db2.gz CDDFMDAXGSJMOC-GHMZBOCLSA-N 1 2 241.335 0.581 20 30 BCEDLO C#CC[C@H](C)NC(=O)N1CCn2c[nH+]cc2C1 ZINC000367758527 533209932 /nfs/dbraw/zinc/20/99/32/533209932.db2.gz QJIQNPDUKWLNCF-JTQLQIEISA-N 1 2 232.287 0.820 20 30 BCEDLO Cc1cc(NCC(C)(C)C(N)=O)c(C#N)c[nH+]1 ZINC000399578103 387020376 /nfs/dbraw/zinc/02/03/76/387020376.db2.gz KTYXOVYZBWTCTI-UHFFFAOYSA-N 1 2 232.287 0.607 20 30 BCEDLO Cc1cc(NCC(=O)NC(C)C)c(C#N)c[nH+]1 ZINC000399584311 387026293 /nfs/dbraw/zinc/02/62/93/387026293.db2.gz MTODKDRAGWGMEB-UHFFFAOYSA-N 1 2 232.287 0.620 20 30 BCEDLO C=C[C@](C)(O)CC(=O)N1CCn2c[nH+]cc2C1 ZINC000359475795 387108825 /nfs/dbraw/zinc/10/88/25/387108825.db2.gz ILFURRHJVUBYIV-LBPRGKRZSA-N 1 2 235.287 0.552 20 30 BCEDLO N#CCNC(=O)[C@@H]1COCC[N@@H+]1CC1CCC1 ZINC000187386648 387192505 /nfs/dbraw/zinc/19/25/05/387192505.db2.gz UDEZSPMHPDGGPA-NSHDSACASA-N 1 2 237.303 0.127 20 30 BCEDLO N#CCNC(=O)[C@@H]1COCC[N@H+]1CC1CCC1 ZINC000187386648 387192509 /nfs/dbraw/zinc/19/25/09/387192509.db2.gz UDEZSPMHPDGGPA-NSHDSACASA-N 1 2 237.303 0.127 20 30 BCEDLO Cc1cc(N[C@H]2CCOC2)c(C#N)c[nH+]1 ZINC000399752625 387188908 /nfs/dbraw/zinc/18/89/08/387188908.db2.gz UXZKARLGJXRSQK-JTQLQIEISA-N 1 2 203.245 0.884 20 30 BCEDLO C[C@@H](C(=O)NC1CC1)[NH+]1CCC(F)(C#N)CC1 ZINC000352484080 387248401 /nfs/dbraw/zinc/24/84/01/387248401.db2.gz LEMTXRDVTXMRAI-VIFPVBQESA-N 1 2 239.294 0.981 20 30 BCEDLO Cc1n[nH]c(C)c1C[NH+]1CCN(CC#N)CC1 ZINC000129933686 387264380 /nfs/dbraw/zinc/26/43/80/387264380.db2.gz SOTQIXYYOPGOHO-UHFFFAOYSA-N 1 2 233.319 0.668 20 30 BCEDLO C[N@H+](CCC#N)CCn1cc([N+](=O)[O-])cn1 ZINC000083217507 387408439 /nfs/dbraw/zinc/40/84/39/387408439.db2.gz BTTQXTFBZYHNHE-UHFFFAOYSA-N 1 2 223.236 0.637 20 30 BCEDLO C[N@@H+](CCC#N)CCn1cc([N+](=O)[O-])cn1 ZINC000083217507 387408448 /nfs/dbraw/zinc/40/84/48/387408448.db2.gz BTTQXTFBZYHNHE-UHFFFAOYSA-N 1 2 223.236 0.637 20 30 BCEDLO C#CCN(C(=O)NCCn1cc[nH+]c1)C1CC1 ZINC000273885744 387462566 /nfs/dbraw/zinc/46/25/66/387462566.db2.gz BNNYKYLDXAJQRY-UHFFFAOYSA-N 1 2 232.287 0.690 20 30 BCEDLO C=C(C)CNC(=O)NCc1[nH+]ccn1C ZINC000274985757 387497515 /nfs/dbraw/zinc/49/75/15/387497515.db2.gz CCUZAAWYJGVIEH-UHFFFAOYSA-N 1 2 208.265 0.795 20 30 BCEDLO Cc1nc(CC[NH2+]Cc2nc(C#N)cs2)n[nH]1 ZINC000352795394 387514166 /nfs/dbraw/zinc/51/41/66/387514166.db2.gz JHWCDXSLDRAOAL-UHFFFAOYSA-N 1 2 248.315 0.774 20 30 BCEDLO Cc1nnc(CC[NH2+]Cc2nc(C#N)cs2)[nH]1 ZINC000352795394 387514171 /nfs/dbraw/zinc/51/41/71/387514171.db2.gz JHWCDXSLDRAOAL-UHFFFAOYSA-N 1 2 248.315 0.774 20 30 BCEDLO C#CC[N@@H+](CC(=O)NC(C)(C)C)C1CC1 ZINC000274251165 387466255 /nfs/dbraw/zinc/46/62/55/387466255.db2.gz ZTBBYLKJIOOBTO-UHFFFAOYSA-N 1 2 208.305 0.999 20 30 BCEDLO C#CC[N@H+](CC(=O)NC(C)(C)C)C1CC1 ZINC000274251165 387466261 /nfs/dbraw/zinc/46/62/61/387466261.db2.gz ZTBBYLKJIOOBTO-UHFFFAOYSA-N 1 2 208.305 0.999 20 30 BCEDLO CCN(CC[NH+]1CCOCC1)C[C@@H](C)C#N ZINC000042449653 387628087 /nfs/dbraw/zinc/62/80/87/387628087.db2.gz VCXCYRWKYVSVHH-LBPRGKRZSA-N 1 2 225.336 0.800 20 30 BCEDLO CC#CCCNC(=O)N[C@@H]1CCn2cc[nH+]c2C1 ZINC000430257432 387601226 /nfs/dbraw/zinc/60/12/26/387601226.db2.gz LFMCAMYIQUNHTO-LLVKDONJSA-N 1 2 246.314 0.911 20 30 BCEDLO N#CCC1(O)C[NH+](C[C@@H](O)CC2CCCC2)C1 ZINC000424142961 387743808 /nfs/dbraw/zinc/74/38/08/387743808.db2.gz VQOOPTCATVPVQI-LBPRGKRZSA-N 1 2 238.331 0.888 20 30 BCEDLO N#Cc1ccnc(C(=O)NCCc2[nH]cc[nH+]2)c1 ZINC000353498556 387799060 /nfs/dbraw/zinc/79/90/60/387799060.db2.gz CNGJRRRNMUFMSD-UHFFFAOYSA-N 1 2 241.254 0.649 20 30 BCEDLO N#CCCC[N@@H+]1CCOC[C@@]12CCOC2 ZINC000193728653 387863030 /nfs/dbraw/zinc/86/30/30/387863030.db2.gz SQGPZMMQOVEIKB-NSHDSACASA-N 1 2 210.277 0.781 20 30 BCEDLO N#CCCC[N@H+]1CCOC[C@@]12CCOC2 ZINC000193728653 387863036 /nfs/dbraw/zinc/86/30/36/387863036.db2.gz SQGPZMMQOVEIKB-NSHDSACASA-N 1 2 210.277 0.781 20 30 BCEDLO C=C(C)CCNC(=O)[C@H](C)[NH+]1CCOCC1 ZINC000452718832 387896448 /nfs/dbraw/zinc/89/64/48/387896448.db2.gz AIZSJXQEYUTNTD-NSHDSACASA-N 1 2 226.320 0.790 20 30 BCEDLO CC#CCC[N@@H+]1CCO[C@@H](CC(=O)OC)C1 ZINC000155961293 387916253 /nfs/dbraw/zinc/91/62/53/387916253.db2.gz FLNYRVRIMMPBFX-NSHDSACASA-N 1 2 225.288 0.664 20 30 BCEDLO CC#CCC[N@H+]1CCO[C@@H](CC(=O)OC)C1 ZINC000155961293 387916257 /nfs/dbraw/zinc/91/62/57/387916257.db2.gz FLNYRVRIMMPBFX-NSHDSACASA-N 1 2 225.288 0.664 20 30 BCEDLO C[C@@H](C#N)C(=O)N(C)[C@@H](C)C[NH+]1CCOCC1 ZINC000447657732 388086084 /nfs/dbraw/zinc/08/60/84/388086084.db2.gz VPNJGBMAQQRIDT-QWRGUYRKSA-N 1 2 239.319 0.325 20 30 BCEDLO C[C@H](C[NH+]1CCOCC1)N(C)C(=O)[C@@H](C)C#N ZINC000447657733 388086223 /nfs/dbraw/zinc/08/62/23/388086223.db2.gz VPNJGBMAQQRIDT-WDEREUQCSA-N 1 2 239.319 0.325 20 30 BCEDLO CC(C)(C)[C@H]([NH2+]Cc1ccncc1C#N)C(N)=O ZINC000592084786 388150667 /nfs/dbraw/zinc/15/06/67/388150667.db2.gz XAJNLDWKJCSXOW-LLVKDONJSA-N 1 2 246.314 0.943 20 30 BCEDLO C[C@H](CO)[N@H+](C)Cc1ccncc1C#N ZINC000592085013 388150683 /nfs/dbraw/zinc/15/06/83/388150683.db2.gz AHTKFACJSFGKGG-SECBINFHSA-N 1 2 205.261 0.766 20 30 BCEDLO C[C@H](CO)[N@@H+](C)Cc1ccncc1C#N ZINC000592085013 388150685 /nfs/dbraw/zinc/15/06/85/388150685.db2.gz AHTKFACJSFGKGG-SECBINFHSA-N 1 2 205.261 0.766 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+]1CCc2ncsc2C1 ZINC000490722025 388250430 /nfs/dbraw/zinc/25/04/30/388250430.db2.gz ZKQGHEHQYDULQY-VIFPVBQESA-N 1 2 249.339 0.639 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+]1CCc2ncsc2C1 ZINC000490722025 388250432 /nfs/dbraw/zinc/25/04/32/388250432.db2.gz ZKQGHEHQYDULQY-VIFPVBQESA-N 1 2 249.339 0.639 20 30 BCEDLO C#CC[N@@H+](CCC1CC1)[C@H]1CCS(=O)(=O)C1 ZINC000490838393 388256498 /nfs/dbraw/zinc/25/64/98/388256498.db2.gz BGJQAKGXKISDTA-LBPRGKRZSA-N 1 2 241.356 0.909 20 30 BCEDLO C#CC[N@H+](CCC1CC1)[C@H]1CCS(=O)(=O)C1 ZINC000490838393 388256499 /nfs/dbraw/zinc/25/64/99/388256499.db2.gz BGJQAKGXKISDTA-LBPRGKRZSA-N 1 2 241.356 0.909 20 30 BCEDLO C#CC[N@H+](CC#CC)[C@@H](C)C(=O)NC(=O)NCC ZINC000490842139 388256816 /nfs/dbraw/zinc/25/68/16/388256816.db2.gz ZEVUOSDFALTIFF-NSHDSACASA-N 1 2 249.314 0.179 20 30 BCEDLO C#CC[N@@H+](CC#CC)[C@@H](C)C(=O)NC(=O)NCC ZINC000490842139 388256817 /nfs/dbraw/zinc/25/68/17/388256817.db2.gz ZEVUOSDFALTIFF-NSHDSACASA-N 1 2 249.314 0.179 20 30 BCEDLO C#CC[N@@H+](CCSC)[C@@H]1CCS(=O)(=O)C1 ZINC000490891319 388258287 /nfs/dbraw/zinc/25/82/87/388258287.db2.gz DAGJJVYJCIGISM-SNVBAGLBSA-N 1 2 247.385 0.472 20 30 BCEDLO C#CC[N@H+](CCSC)[C@@H]1CCS(=O)(=O)C1 ZINC000490891319 388258289 /nfs/dbraw/zinc/25/82/89/388258289.db2.gz DAGJJVYJCIGISM-SNVBAGLBSA-N 1 2 247.385 0.472 20 30 BCEDLO C#CC[N@@H+]1CCO[C@@H](Cn2nc(C)nc2C)C1 ZINC000490697047 388247939 /nfs/dbraw/zinc/24/79/39/388247939.db2.gz IPNVNTXSVQXOAI-GFCCVEGCSA-N 1 2 234.303 0.229 20 30 BCEDLO C#CC[N@H+]1CCO[C@@H](Cn2nc(C)nc2C)C1 ZINC000490697047 388247940 /nfs/dbraw/zinc/24/79/40/388247940.db2.gz IPNVNTXSVQXOAI-GFCCVEGCSA-N 1 2 234.303 0.229 20 30 BCEDLO C#C[C@@H]1COCCN1C(=O)C[C@H](C)n1cc[nH+]c1 ZINC000491385875 388290776 /nfs/dbraw/zinc/29/07/76/388290776.db2.gz SQHUQKKROIUSTB-NWDGAFQWSA-N 1 2 247.298 0.695 20 30 BCEDLO C#C[C@H](C)[N@H+](C)CC(=O)Nc1cc(C)no1 ZINC000491416860 388293138 /nfs/dbraw/zinc/29/31/38/388293138.db2.gz LZUSUBKSAFGSOJ-VIFPVBQESA-N 1 2 221.260 0.875 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)CC(=O)Nc1cc(C)no1 ZINC000491416860 388293139 /nfs/dbraw/zinc/29/31/39/388293139.db2.gz LZUSUBKSAFGSOJ-VIFPVBQESA-N 1 2 221.260 0.875 20 30 BCEDLO C#C[C@@H]1COCCN1Cc1c[nH+]cn1CC ZINC000491485693 388298170 /nfs/dbraw/zinc/29/81/70/388298170.db2.gz QJQWCSJLUBFKNF-LLVKDONJSA-N 1 2 219.288 0.737 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CCC(=O)NC(C)C ZINC000491484876 388298281 /nfs/dbraw/zinc/29/82/81/388298281.db2.gz LGAWUKQUYVWDJG-NSHDSACASA-N 1 2 224.304 0.235 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CCC(=O)NC(C)C ZINC000491484876 388298283 /nfs/dbraw/zinc/29/82/83/388298283.db2.gz LGAWUKQUYVWDJG-NSHDSACASA-N 1 2 224.304 0.235 20 30 BCEDLO C#CCN(C)C(=O)N[C@H]1CCn2cc[nH+]c2C1 ZINC000491556245 388303689 /nfs/dbraw/zinc/30/36/89/388303689.db2.gz WPMLYKRDVHKYBV-JTQLQIEISA-N 1 2 232.287 0.473 20 30 BCEDLO C#CC[NH2+][C@H](C(=O)OC)[C@@H]1CCC[C@@H](OC)C1 ZINC000491569113 388304276 /nfs/dbraw/zinc/30/42/76/388304276.db2.gz USZZNMICEOYGST-UTUOFQBUSA-N 1 2 239.315 0.956 20 30 BCEDLO C#CCNC(=O)CC[N@H+](CC(F)F)C[C@H](C)O ZINC000491619276 388305108 /nfs/dbraw/zinc/30/51/08/388305108.db2.gz FQRXBLSLNNCDQT-VIFPVBQESA-N 1 2 248.273 0.074 20 30 BCEDLO C#CCNC(=O)CC[N@@H+](CC(F)F)C[C@H](C)O ZINC000491619276 388305109 /nfs/dbraw/zinc/30/51/09/388305109.db2.gz FQRXBLSLNNCDQT-VIFPVBQESA-N 1 2 248.273 0.074 20 30 BCEDLO C#C[C@H](CC)NC(=O)NCCc1cn(C)c[nH+]1 ZINC000491692816 388311374 /nfs/dbraw/zinc/31/13/74/388311374.db2.gz JMABJERQNOIBCN-SNVBAGLBSA-N 1 2 234.303 0.674 20 30 BCEDLO C#CCN(C)C(=O)C[C@@H](C)n1cc[nH+]c1 ZINC000491693799 388311599 /nfs/dbraw/zinc/31/15/99/388311599.db2.gz LGLZPXBZLHSERJ-SNVBAGLBSA-N 1 2 205.261 0.926 20 30 BCEDLO C#CCN(CC)C(=O)/C=C/c1[nH]cc[nH+]1 ZINC000491697052 388312138 /nfs/dbraw/zinc/31/21/38/388312138.db2.gz KHYYEPJPJVPHEK-AATRIKPKSA-N 1 2 203.245 0.905 20 30 BCEDLO C#CCN(CC#C)C(=O)C[C@H](C)n1cc[nH+]c1 ZINC000491703448 388312938 /nfs/dbraw/zinc/31/29/38/388312938.db2.gz SPCFJEPFZGCUAV-LBPRGKRZSA-N 1 2 229.283 0.929 20 30 BCEDLO C#C[C@@H]1COCCN1c1nc(C)[nH+]c(N(C)C)n1 ZINC000491727777 388315399 /nfs/dbraw/zinc/31/53/99/388315399.db2.gz CEWUMAXRGNSAOQ-SNVBAGLBSA-N 1 2 247.302 0.084 20 30 BCEDLO C#C[C@@H]1COCCN1c1nc(N(C)C)nc(C)[nH+]1 ZINC000491727777 388315400 /nfs/dbraw/zinc/31/54/00/388315400.db2.gz CEWUMAXRGNSAOQ-SNVBAGLBSA-N 1 2 247.302 0.084 20 30 BCEDLO C#C[C@H]1COCCN1C(=O)Nc1cc[nH+]c(C)c1 ZINC000491753437 388318282 /nfs/dbraw/zinc/31/82/82/388318282.db2.gz ZDEPOVIWPREYEW-LBPRGKRZSA-N 1 2 245.282 0.678 20 30 BCEDLO C#CC[N@@H+](CC(=O)NC1CCOCC1)C1CC1 ZINC000491805873 388321924 /nfs/dbraw/zinc/32/19/24/388321924.db2.gz PPSWZDDQWJTILT-UHFFFAOYSA-N 1 2 236.315 0.379 20 30 BCEDLO C#CC[N@H+](CC(=O)NC1CCOCC1)C1CC1 ZINC000491805873 388321925 /nfs/dbraw/zinc/32/19/25/388321925.db2.gz PPSWZDDQWJTILT-UHFFFAOYSA-N 1 2 236.315 0.379 20 30 BCEDLO C#CCN(CC#CC)C(=O)[C@H](C)[NH+]1CCOCC1 ZINC000491809407 388322315 /nfs/dbraw/zinc/32/23/15/388322315.db2.gz XHVRAMFSUMIFJP-ZDUSSCGKSA-N 1 2 248.326 0.192 20 30 BCEDLO C#CCNC(=O)CC[NH2+][C@](C)(CC)C(=O)OC ZINC000491201386 388276748 /nfs/dbraw/zinc/27/67/48/388276748.db2.gz HDNSTSSLIUHENQ-GFCCVEGCSA-N 1 2 240.303 0.057 20 30 BCEDLO C#C[C@H](C)[N@H+](C)CC(=O)Nc1ccncc1 ZINC000491253294 388280169 /nfs/dbraw/zinc/28/01/69/388280169.db2.gz MQMGQDIQHKSACA-JTQLQIEISA-N 1 2 217.272 0.396 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)CC(=O)Nc1ccncc1 ZINC000491253294 388280171 /nfs/dbraw/zinc/28/01/71/388280171.db2.gz MQMGQDIQHKSACA-JTQLQIEISA-N 1 2 217.272 0.396 20 30 BCEDLO C#C[C@H](CC)NC(=O)CCn1cc[nH+]c1 ZINC000234038182 388352223 /nfs/dbraw/zinc/35/22/23/388352223.db2.gz FNMQEWQCVKAEBR-SNVBAGLBSA-N 1 2 205.261 0.801 20 30 BCEDLO C=CCn1cc(C(=O)NCc2[nH]c[nH+]c2C)nn1 ZINC000648806553 388390074 /nfs/dbraw/zinc/39/00/74/388390074.db2.gz NDQRGGLIXIIQLT-UHFFFAOYSA-N 1 2 246.274 0.426 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[NH2+][C@H](C)c1ccon1 ZINC000309559925 388457287 /nfs/dbraw/zinc/45/72/87/388457287.db2.gz KTDJBEIQOMCVKX-RKDXNWHRSA-N 1 2 221.260 0.463 20 30 BCEDLO CN(Cc1[nH+]ccn1C)C(=O)c1c[nH]c(C#N)c1 ZINC000271972139 388416449 /nfs/dbraw/zinc/41/64/49/388416449.db2.gz ICWOUBNZRHHTPF-UHFFFAOYSA-N 1 2 243.270 0.892 20 30 BCEDLO C=CCOCC[NH2+][C@H](C)c1ncn(C)n1 ZINC000339110070 388479220 /nfs/dbraw/zinc/47/92/20/388479220.db2.gz FDTXHYXHRLDZSD-SECBINFHSA-N 1 2 210.281 0.668 20 30 BCEDLO C=C[C@H](O)C(=O)NCc1cn2ccc(C)cc2[nH+]1 ZINC000646727540 388434650 /nfs/dbraw/zinc/43/46/50/388434650.db2.gz WLKIAJIRCUTSCG-NSHDSACASA-N 1 2 245.282 0.806 20 30 BCEDLO CC(C)NC(=O)NCC[N@H+](C)CCC#N ZINC000517232659 388543134 /nfs/dbraw/zinc/54/31/34/388543134.db2.gz CBRGRHDREXHZFF-UHFFFAOYSA-N 1 2 212.297 0.539 20 30 BCEDLO CC(C)NC(=O)NCC[N@@H+](C)CCC#N ZINC000517232659 388543136 /nfs/dbraw/zinc/54/31/36/388543136.db2.gz CBRGRHDREXHZFF-UHFFFAOYSA-N 1 2 212.297 0.539 20 30 BCEDLO C#CCN1CC[NH+]([C@H](C)C(=O)N2CCCC2)CC1 ZINC000088594795 388533536 /nfs/dbraw/zinc/53/35/36/388533536.db2.gz NCEJZZHYPYQPEI-CYBMUJFWSA-N 1 2 249.358 0.248 20 30 BCEDLO C#CC[NH+]1CCN([C@H](C)C(=O)N2CCCC2)CC1 ZINC000088594795 388533538 /nfs/dbraw/zinc/53/35/38/388533538.db2.gz NCEJZZHYPYQPEI-CYBMUJFWSA-N 1 2 249.358 0.248 20 30 BCEDLO C=C[C@@H](O)C(=O)NCc1cn2cccc(C)c2[nH+]1 ZINC000646805222 388536158 /nfs/dbraw/zinc/53/61/58/388536158.db2.gz NYCTVPMZYJDCSN-LLVKDONJSA-N 1 2 245.282 0.806 20 30 BCEDLO C[C@@H](C[NH+]1CCOCC1)Nc1ccc(C#N)nn1 ZINC000301942456 388617213 /nfs/dbraw/zinc/61/72/13/388617213.db2.gz VOAPNRDDNYBRSB-JTQLQIEISA-N 1 2 247.302 0.481 20 30 BCEDLO CN(Cc1[nH]cc[nH+]1)c1cnc(C#N)cn1 ZINC000355376762 388603446 /nfs/dbraw/zinc/60/34/46/388603446.db2.gz OIAGYAGYVLXCRB-UHFFFAOYSA-N 1 2 214.232 0.708 20 30 BCEDLO CN(Cc1[nH]cc[nH+]1)C(=O)c1ccnc(C#N)c1 ZINC000355811939 388604487 /nfs/dbraw/zinc/60/44/87/388604487.db2.gz LWUZBOVMIBVDQY-UHFFFAOYSA-N 1 2 241.254 0.949 20 30 BCEDLO N#Cc1csc(C[N@H+]2CC[C@@H](CO)C2)n1 ZINC000356215862 388605980 /nfs/dbraw/zinc/60/59/80/388605980.db2.gz COPTXRXHSYCZPL-MRVPVSSYSA-N 1 2 223.301 0.829 20 30 BCEDLO N#Cc1csc(C[N@@H+]2CC[C@@H](CO)C2)n1 ZINC000356215862 388605983 /nfs/dbraw/zinc/60/59/83/388605983.db2.gz COPTXRXHSYCZPL-MRVPVSSYSA-N 1 2 223.301 0.829 20 30 BCEDLO C#CC[N@@H+](CCCF)[C@H]1CCS(=O)(=O)C1 ZINC000137105662 388558245 /nfs/dbraw/zinc/55/82/45/388558245.db2.gz HIUKRFMKYHOXNH-JTQLQIEISA-N 1 2 233.308 0.468 20 30 BCEDLO C#CC[N@H+](CCCF)[C@H]1CCS(=O)(=O)C1 ZINC000137105662 388558249 /nfs/dbraw/zinc/55/82/49/388558249.db2.gz HIUKRFMKYHOXNH-JTQLQIEISA-N 1 2 233.308 0.468 20 30 BCEDLO C[C@@H]([NH2+]Cc1nc(C#N)cs1)C(=O)N(C)C ZINC000309837684 388666389 /nfs/dbraw/zinc/66/63/89/388666389.db2.gz BPKMOYDMVBJCEF-SSDOTTSWSA-N 1 2 238.316 0.581 20 30 BCEDLO C[C@H](O)C[N@H+](C)Cc1nc(C#N)cs1 ZINC000361010947 388636784 /nfs/dbraw/zinc/63/67/84/388636784.db2.gz QORWPVVBWBRPKA-ZETCQYMHSA-N 1 2 211.290 0.827 20 30 BCEDLO C[C@H](O)C[N@@H+](C)Cc1nc(C#N)cs1 ZINC000361010947 388636787 /nfs/dbraw/zinc/63/67/87/388636787.db2.gz QORWPVVBWBRPKA-ZETCQYMHSA-N 1 2 211.290 0.827 20 30 BCEDLO C=CC[C@H](CO)CNC(=O)Cn1cc[nH+]c1 ZINC000553053963 388746734 /nfs/dbraw/zinc/74/67/34/388746734.db2.gz CUMFKURGNCMCKF-JTQLQIEISA-N 1 2 223.276 0.184 20 30 BCEDLO Cn1cc(C[N@@H+]2CCO[C@@H](C(N)=O)C2)cc1C#N ZINC000331196430 388765256 /nfs/dbraw/zinc/76/52/56/388765256.db2.gz ZDIDRILZFADLGY-LLVKDONJSA-N 1 2 248.286 0.633 20 30 BCEDLO Cn1cc(C[N@H+]2CCO[C@@H](C(N)=O)C2)cc1C#N ZINC000331196430 388765259 /nfs/dbraw/zinc/76/52/59/388765259.db2.gz ZDIDRILZFADLGY-LLVKDONJSA-N 1 2 248.286 0.633 20 30 BCEDLO Cn1cc(C[N@@H+]2CCO[C@@H](CO)C2)cc1C#N ZINC000331160935 388766362 /nfs/dbraw/zinc/76/63/62/388766362.db2.gz KOIBJUBMKPOBBX-GFCCVEGCSA-N 1 2 235.287 0.090 20 30 BCEDLO Cn1cc(C[N@H+]2CCO[C@@H](CO)C2)cc1C#N ZINC000331160935 388766367 /nfs/dbraw/zinc/76/63/67/388766367.db2.gz KOIBJUBMKPOBBX-GFCCVEGCSA-N 1 2 235.287 0.090 20 30 BCEDLO CC#CC[C@@H](CO)NC(=O)CCc1c[nH+]c[nH]1 ZINC000649183433 388896813 /nfs/dbraw/zinc/89/68/13/388896813.db2.gz SUQKDMBDKPRUMI-NSHDSACASA-N 1 2 235.287 0.233 20 30 BCEDLO CC#CC[C@@H](CO)NC(=O)CCc1c[nH]c[nH+]1 ZINC000649183433 388896816 /nfs/dbraw/zinc/89/68/16/388896816.db2.gz SUQKDMBDKPRUMI-NSHDSACASA-N 1 2 235.287 0.233 20 30 BCEDLO C#C[C@@H](C)NC(=O)N[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000368196524 533230373 /nfs/dbraw/zinc/23/03/73/533230373.db2.gz UGIKVKAAYYOSAS-RKDXNWHRSA-N 1 2 232.287 0.588 20 30 BCEDLO C#C[C@@H](C)NC(=O)N[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000368196524 533230375 /nfs/dbraw/zinc/23/03/75/533230375.db2.gz UGIKVKAAYYOSAS-RKDXNWHRSA-N 1 2 232.287 0.588 20 30 BCEDLO N#CCC1(O)C[NH+](CC[C@H]2CCOC2)C1 ZINC000530494549 322815773 /nfs/dbraw/zinc/81/57/73/322815773.db2.gz ZINUHQVQJIXNSV-JTQLQIEISA-N 1 2 210.277 0.373 20 30 BCEDLO C[C@H](CC#N)[N@H+](C)C[C@H]1CN(C)C(=O)O1 ZINC000496405489 533601812 /nfs/dbraw/zinc/60/18/12/533601812.db2.gz ZBMWDXFBQPFDAX-BDAKNGLRSA-N 1 2 211.265 0.671 20 30 BCEDLO C[C@H](CC#N)[N@@H+](C)C[C@H]1CN(C)C(=O)O1 ZINC000496405489 533601820 /nfs/dbraw/zinc/60/18/20/533601820.db2.gz ZBMWDXFBQPFDAX-BDAKNGLRSA-N 1 2 211.265 0.671 20 30 BCEDLO COCC[NH+](CCOC)CC1(C#N)CC1 ZINC000343254481 133641913 /nfs/dbraw/zinc/64/19/13/133641913.db2.gz CAXZQWFHECGZBF-UHFFFAOYSA-N 1 2 212.293 0.885 20 30 BCEDLO Cc1ccc2c(c1)CC[N@@H+](CC(=O)NCC#N)C2 ZINC000336086301 134076388 /nfs/dbraw/zinc/07/63/88/134076388.db2.gz QQQLXWMJLQBRQN-UHFFFAOYSA-N 1 2 243.310 0.993 20 30 BCEDLO Cc1ccc2c(c1)CC[N@H+](CC(=O)NCC#N)C2 ZINC000336086301 134076389 /nfs/dbraw/zinc/07/63/89/134076389.db2.gz QQQLXWMJLQBRQN-UHFFFAOYSA-N 1 2 243.310 0.993 20 30 BCEDLO N#CC1(C[N@@H+]2CCN3C(=O)CC[C@@H]3C2)CC1 ZINC000336315324 134143214 /nfs/dbraw/zinc/14/32/14/134143214.db2.gz DBGPRPRDWWFTOM-SNVBAGLBSA-N 1 2 219.288 0.597 20 30 BCEDLO N#CC1(C[N@H+]2CCN3C(=O)CC[C@@H]3C2)CC1 ZINC000336315324 134143215 /nfs/dbraw/zinc/14/32/15/134143215.db2.gz DBGPRPRDWWFTOM-SNVBAGLBSA-N 1 2 219.288 0.597 20 30 BCEDLO C=C1CCN(C(=O)[C@@H]2COCC[N@H+]2C)CC1 ZINC000336332200 134143697 /nfs/dbraw/zinc/14/36/97/134143697.db2.gz GVKNOLOOCAQMCO-NSHDSACASA-N 1 2 224.304 0.496 20 30 BCEDLO C=C1CCN(C(=O)[C@@H]2COCC[N@@H+]2C)CC1 ZINC000336332200 134143698 /nfs/dbraw/zinc/14/36/98/134143698.db2.gz GVKNOLOOCAQMCO-NSHDSACASA-N 1 2 224.304 0.496 20 30 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CC#CCN(C)C(=O)[C@H]1COCC[N@@H+]1CC ZINC000341003650 135232036 /nfs/dbraw/zinc/23/20/36/135232036.db2.gz JQPCJBBDQYTOMM-LLVKDONJSA-N 1 2 224.304 0.189 20 30 BCEDLO C[C@@H](Cn1cc[nH+]c1)NC(=O)NCCCC#N ZINC000342188628 135250520 /nfs/dbraw/zinc/25/05/20/135250520.db2.gz HPDQSSDRTZGHLU-JTQLQIEISA-N 1 2 235.291 0.875 20 30 BCEDLO CNC(=O)N[C@H]1CC[N@H+](C[C@@H](C#N)CCC#N)C1 ZINC000342355561 135261645 /nfs/dbraw/zinc/26/16/45/135261645.db2.gz OTQHHQBVVCXVSB-MNOVXSKESA-N 1 2 249.318 0.433 20 30 BCEDLO CNC(=O)N[C@H]1CC[N@@H+](C[C@@H](C#N)CCC#N)C1 ZINC000342355561 135261647 /nfs/dbraw/zinc/26/16/47/135261647.db2.gz OTQHHQBVVCXVSB-MNOVXSKESA-N 1 2 249.318 0.433 20 30 BCEDLO CC#CCNC(=O)NCC[N@@H+]1CCOC[C@@H]1C ZINC000342433885 135274122 /nfs/dbraw/zinc/27/41/22/135274122.db2.gz VQESHTVSXPDEMB-NSHDSACASA-N 1 2 239.319 0.030 20 30 BCEDLO CC#CCNC(=O)NCC[N@H+]1CCOC[C@@H]1C ZINC000342433885 135274124 /nfs/dbraw/zinc/27/41/24/135274124.db2.gz VQESHTVSXPDEMB-NSHDSACASA-N 1 2 239.319 0.030 20 30 BCEDLO C=CCN1CC[C@@H]([N@H+]2CCC[C@H](O)CC2)C1=O ZINC000334358032 135370079 /nfs/dbraw/zinc/37/00/79/135370079.db2.gz ROZNFWNVWXIYLR-NWDGAFQWSA-N 1 2 238.331 0.620 20 30 BCEDLO C=CCN1CC[C@@H]([N@H+]2CCC[C@@H](O)CC2)C1=O ZINC000334358034 135370213 /nfs/dbraw/zinc/37/02/13/135370213.db2.gz ROZNFWNVWXIYLR-VXGBXAGGSA-N 1 2 238.331 0.620 20 30 BCEDLO C=C(C)C[N@@H+](C)Cc1nc(N)nc(N(C)C)n1 ZINC000181327938 135494452 /nfs/dbraw/zinc/49/44/52/135494452.db2.gz QGQBSYLUMVUAHA-UHFFFAOYSA-N 1 2 236.323 0.528 20 30 BCEDLO C=C(C)C[N@H+](C)Cc1nc(N)nc(N(C)C)n1 ZINC000181327938 135494453 /nfs/dbraw/zinc/49/44/53/135494453.db2.gz QGQBSYLUMVUAHA-UHFFFAOYSA-N 1 2 236.323 0.528 20 30 BCEDLO C=CCOCCC[N@@H+]1CCN2C(=O)N=NC2C1 ZINC000348058677 136024438 /nfs/dbraw/zinc/02/44/38/136024438.db2.gz VHFZBBLHXLGVJA-UHFFFAOYSA-N 1 2 238.291 0.392 20 30 BCEDLO C=CCOCCC[N@H+]1CCN2C(=O)N=NC2C1 ZINC000348058677 136024439 /nfs/dbraw/zinc/02/44/39/136024439.db2.gz VHFZBBLHXLGVJA-UHFFFAOYSA-N 1 2 238.291 0.392 20 30 BCEDLO Cc1[nH]c(C(=O)NCC(C)(C)C#N)c[nH+]1 ZINC000335314189 136032098 /nfs/dbraw/zinc/03/20/98/136032098.db2.gz YOHXSSMRJOLDTH-UHFFFAOYSA-N 1 2 206.249 0.998 20 30 BCEDLO Cc1cccc(C[N@H+](C)CC(=O)NCC#N)n1 ZINC000348551116 136096308 /nfs/dbraw/zinc/09/63/08/136096308.db2.gz HYEZSWSYXIBSSM-UHFFFAOYSA-N 1 2 232.287 0.462 20 30 BCEDLO Cc1cccc(C[N@@H+](C)CC(=O)NCC#N)n1 ZINC000348551116 136096309 /nfs/dbraw/zinc/09/63/09/136096309.db2.gz HYEZSWSYXIBSSM-UHFFFAOYSA-N 1 2 232.287 0.462 20 30 BCEDLO CC[C@@H](C#N)NC(=O)/C=C/c1[nH]cc[nH+]1 ZINC000493268169 397928051 /nfs/dbraw/zinc/92/80/51/397928051.db2.gz ZMJLXJHSHMVIOK-RTMURIBGSA-N 1 2 204.233 0.841 20 30 BCEDLO C#CCC[N@@H+]1CCO[C@@H](CC(=O)OC)C1 ZINC000157241745 397933794 /nfs/dbraw/zinc/93/37/94/397933794.db2.gz BVCNJCKJEVCLIN-JTQLQIEISA-N 1 2 211.261 0.274 20 30 BCEDLO C#CCC[N@H+]1CCO[C@@H](CC(=O)OC)C1 ZINC000157241745 397933800 /nfs/dbraw/zinc/93/38/00/397933800.db2.gz BVCNJCKJEVCLIN-JTQLQIEISA-N 1 2 211.261 0.274 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)Cc1cc(=O)n2[nH]ccc2n1 ZINC000491507139 398044687 /nfs/dbraw/zinc/04/46/87/398044687.db2.gz UDRCRCMXQAPWFW-SECBINFHSA-N 1 2 230.271 0.476 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)Cc1cc(=O)n2[nH]ccc2n1 ZINC000491507139 398044688 /nfs/dbraw/zinc/04/46/88/398044688.db2.gz UDRCRCMXQAPWFW-SECBINFHSA-N 1 2 230.271 0.476 20 30 BCEDLO COCCn1cc(C[NH+]2CC(CC#N)C2)cn1 ZINC000597194465 398011519 /nfs/dbraw/zinc/01/15/19/398011519.db2.gz UAGKTGJLOJUIOT-UHFFFAOYSA-N 1 2 234.303 0.875 20 30 BCEDLO C#C[C@H](C)[N@H+](C)CC(=O)Nc1c(C)nn(C)c1C ZINC000491502988 398043736 /nfs/dbraw/zinc/04/37/36/398043736.db2.gz ATPRTAQJFXZJHS-VIFPVBQESA-N 1 2 248.330 0.929 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)CC(=O)Nc1c(C)nn(C)c1C ZINC000491502988 398043741 /nfs/dbraw/zinc/04/37/41/398043741.db2.gz ATPRTAQJFXZJHS-VIFPVBQESA-N 1 2 248.330 0.929 20 30 BCEDLO C#C[C@H]1COCC[N@@H+]1CCc1cn[nH]c1 ZINC000491767168 398067052 /nfs/dbraw/zinc/06/70/52/398067052.db2.gz HVGLGJTXZVTFKD-NSHDSACASA-N 1 2 205.261 0.286 20 30 BCEDLO C#C[C@H]1COCC[N@H+]1CCc1cn[nH]c1 ZINC000491767168 398067054 /nfs/dbraw/zinc/06/70/54/398067054.db2.gz HVGLGJTXZVTFKD-NSHDSACASA-N 1 2 205.261 0.286 20 30 BCEDLO C=CCNC(=O)C[N@H+]1C[C@H](CC)OC[C@@H]1C ZINC000649730963 398068782 /nfs/dbraw/zinc/06/87/82/398068782.db2.gz AJDHUVTWCSJYLM-QWRGUYRKSA-N 1 2 226.320 0.788 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1C[C@H](CC)OC[C@@H]1C ZINC000649730963 398068787 /nfs/dbraw/zinc/06/87/87/398068787.db2.gz AJDHUVTWCSJYLM-QWRGUYRKSA-N 1 2 226.320 0.788 20 30 BCEDLO C=CCNC(=O)C[N@H+]1C[C@@H](CC)OC[C@@H]1C ZINC000649730964 398068906 /nfs/dbraw/zinc/06/89/06/398068906.db2.gz AJDHUVTWCSJYLM-WDEREUQCSA-N 1 2 226.320 0.788 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1C[C@@H](CC)OC[C@@H]1C ZINC000649730964 398068912 /nfs/dbraw/zinc/06/89/12/398068912.db2.gz AJDHUVTWCSJYLM-WDEREUQCSA-N 1 2 226.320 0.788 20 30 BCEDLO C[C@@H]1CC(F)(F)CC[N@@H+]1CC(=O)NCC#N ZINC000528766451 398125643 /nfs/dbraw/zinc/12/56/43/398125643.db2.gz LBHGYIVWPQGTKM-MRVPVSSYSA-N 1 2 231.246 0.746 20 30 BCEDLO C[C@@H]1CC(F)(F)CC[N@H+]1CC(=O)NCC#N ZINC000528766451 398125647 /nfs/dbraw/zinc/12/56/47/398125647.db2.gz LBHGYIVWPQGTKM-MRVPVSSYSA-N 1 2 231.246 0.746 20 30 BCEDLO C=CCNC(=O)C[N@H+]1C[C@@H](C)OCC12CCC2 ZINC000649825893 398128039 /nfs/dbraw/zinc/12/80/39/398128039.db2.gz JCDZDVYFGGZXKZ-LLVKDONJSA-N 1 2 238.331 0.932 20 30 BCEDLO C=CCNC(=O)C[N@@H+]1C[C@@H](C)OCC12CCC2 ZINC000649825893 398128042 /nfs/dbraw/zinc/12/80/42/398128042.db2.gz JCDZDVYFGGZXKZ-LLVKDONJSA-N 1 2 238.331 0.932 20 30 BCEDLO CC(C)NC(=O)C[NH2+]Cc1nc(C#N)cs1 ZINC000336696026 167058819 /nfs/dbraw/zinc/05/88/19/167058819.db2.gz YOWCLYHQELRSGU-UHFFFAOYSA-N 1 2 238.316 0.629 20 30 BCEDLO C#CC(C)(C)NC(=O)CCc1c[nH+]cn1C ZINC000279734023 166111121 /nfs/dbraw/zinc/11/11/21/166111121.db2.gz CMIYLKZYTNRLDW-UHFFFAOYSA-N 1 2 219.288 0.881 20 30 BCEDLO C#CCCNc1nc2c(cnn2C)c(N)[nH+]1 ZINC000278399553 166149316 /nfs/dbraw/zinc/14/93/16/166149316.db2.gz MTMODEGCOFBJHU-UHFFFAOYSA-N 1 2 216.248 0.381 20 30 BCEDLO C#CCCC[N@H+]1CCN(c2cnn(C)c2)C(=O)C1 ZINC000271032561 166131587 /nfs/dbraw/zinc/13/15/87/166131587.db2.gz LCFBERILXAEKCR-UHFFFAOYSA-N 1 2 246.314 0.482 20 30 BCEDLO C#CCCC[N@@H+]1CCN(c2cnn(C)c2)C(=O)C1 ZINC000271032561 166131589 /nfs/dbraw/zinc/13/15/89/166131589.db2.gz LCFBERILXAEKCR-UHFFFAOYSA-N 1 2 246.314 0.482 20 30 BCEDLO C#CCN(CC#C)C(=O)CCc1c[nH+]cn1C ZINC000276612452 166159777 /nfs/dbraw/zinc/15/97/77/166159777.db2.gz PTBSEKLTPUJFRY-UHFFFAOYSA-N 1 2 229.283 0.448 20 30 BCEDLO C#CCN(C)c1[nH+]cnc2c1cnn2C ZINC000189426178 166160004 /nfs/dbraw/zinc/16/00/04/166160004.db2.gz UJGFUWYUVAPIER-UHFFFAOYSA-N 1 2 201.233 0.433 20 30 BCEDLO C#CCN(CC)C(=O)NCc1c[nH+]cn1C ZINC000292471371 166164565 /nfs/dbraw/zinc/16/45/65/166164565.db2.gz YSNGVMBVCVFHDC-UHFFFAOYSA-N 1 2 220.276 0.585 20 30 BCEDLO C#CCNC(=O)N1CCC[C@@H]1Cn1cc[nH+]c1 ZINC000175600969 166175398 /nfs/dbraw/zinc/17/53/98/166175398.db2.gz JGTGGXBYOTWMRA-LLVKDONJSA-N 1 2 232.287 0.690 20 30 BCEDLO C=CCC[C@@H](O)C[NH2+][C@H](C(=O)OC)C1CC1 ZINC000276416439 166298425 /nfs/dbraw/zinc/29/84/25/166298425.db2.gz HXNHAUGVCJHTAR-MNOVXSKESA-N 1 2 227.304 0.855 20 30 BCEDLO C=CCC[C@@H](O)C[NH2+][C@H](C)c1ncn(C)n1 ZINC000275585638 166298854 /nfs/dbraw/zinc/29/88/54/166298854.db2.gz QCSJMPKMAGGLKI-NXEZZACHSA-N 1 2 224.308 0.793 20 30 BCEDLO C=CCN(C)C(=O)[C@H](C)[NH+]1CCN(C)CC1 ZINC000275111035 166318240 /nfs/dbraw/zinc/31/82/40/166318240.db2.gz HLFBZJHDUWPSBA-NSHDSACASA-N 1 2 225.336 0.267 20 30 BCEDLO C=CCN1CC[C@H]([N@@H+](C)Cc2cnn(C)c2)C1=O ZINC000281298978 166358015 /nfs/dbraw/zinc/35/80/15/166358015.db2.gz POBUQWKQPADHOT-LBPRGKRZSA-N 1 2 248.330 0.639 20 30 BCEDLO C=CCN1CC[C@H]([N@H+](C)Cc2cnn(C)c2)C1=O ZINC000281298978 166358018 /nfs/dbraw/zinc/35/80/18/166358018.db2.gz POBUQWKQPADHOT-LBPRGKRZSA-N 1 2 248.330 0.639 20 30 BCEDLO C=CCNC(=O)C[N@@H+](CCC)CC(=O)N(C)C ZINC000056510695 166366176 /nfs/dbraw/zinc/36/61/76/166366176.db2.gz WUNHMYYSJUENKB-UHFFFAOYSA-N 1 2 241.335 0.089 20 30 BCEDLO C=CCNC(=O)C[N@H+](CCC)CC(=O)N(C)C ZINC000056510695 166366180 /nfs/dbraw/zinc/36/61/80/166366180.db2.gz WUNHMYYSJUENKB-UHFFFAOYSA-N 1 2 241.335 0.089 20 30 BCEDLO C=CCNC(=O)C[N@H+]1C[C@H](C)OC[C@@H]1CC ZINC000268541982 166368671 /nfs/dbraw/zinc/36/86/71/166368671.db2.gz GUFVUXBOJHBCHD-QWRGUYRKSA-N 1 2 226.320 0.788 20 30 BCEDLO C=CCNC(=O)N1CC[C@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000283887130 166375695 /nfs/dbraw/zinc/37/56/95/166375695.db2.gz HHPOCNHNCTVHAM-WDEREUQCSA-N 1 2 239.319 0.287 20 30 BCEDLO C=CCNC(=O)N1CC[C@H]2OCC[N@H+](C)[C@H]2C1 ZINC000283887130 166375698 /nfs/dbraw/zinc/37/56/98/166375698.db2.gz HHPOCNHNCTVHAM-WDEREUQCSA-N 1 2 239.319 0.287 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)Nc2ccccn2)CC1 ZINC000126684903 411267358 /nfs/dbraw/zinc/26/73/58/411267358.db2.gz RMFPCZWKMRNHCE-UHFFFAOYSA-N 1 2 244.298 0.864 20 30 BCEDLO CC#CC[N@@H+](C)Cc1cnc(C(=O)OC)cn1 ZINC000599431188 411272212 /nfs/dbraw/zinc/27/22/12/411272212.db2.gz VSDDJASPKGODGE-UHFFFAOYSA-N 1 2 233.271 0.718 20 30 BCEDLO CC#CC[N@H+](C)Cc1cnc(C(=O)OC)cn1 ZINC000599431188 411272214 /nfs/dbraw/zinc/27/22/14/411272214.db2.gz VSDDJASPKGODGE-UHFFFAOYSA-N 1 2 233.271 0.718 20 30 BCEDLO COc1c(N)[nH+]cnc1NCCCCC#N ZINC000566747807 411296107 /nfs/dbraw/zinc/29/61/07/411296107.db2.gz KSRRGDPGROSBBR-UHFFFAOYSA-N 1 2 221.264 1.173 20 30 BCEDLO COc1c(N)nc[nH+]c1NCCCCC#N ZINC000566747807 411296110 /nfs/dbraw/zinc/29/61/10/411296110.db2.gz KSRRGDPGROSBBR-UHFFFAOYSA-N 1 2 221.264 1.173 20 30 BCEDLO CC#CC[NH2+]Cc1cn(Cc2cnn(C)c2)nn1 ZINC000656446360 411255157 /nfs/dbraw/zinc/25/51/57/411255157.db2.gz MCFGOKNJRNCFGU-UHFFFAOYSA-N 1 2 244.302 0.173 20 30 BCEDLO C=CCCn1cc(C[NH2+]CC(=O)NC2CC2)nn1 ZINC000657303783 411457264 /nfs/dbraw/zinc/45/72/64/411457264.db2.gz AGFUHERWHLHKCI-UHFFFAOYSA-N 1 2 249.318 0.222 20 30 BCEDLO C=CCCn1cc(C[N@H+]2CC[C@H](O)C2)nn1 ZINC000653544576 411419642 /nfs/dbraw/zinc/41/96/42/411419642.db2.gz CJXHMHXCZDDHIV-NSHDSACASA-N 1 2 222.292 0.421 20 30 BCEDLO C=CCCn1cc(C[N@@H+]2CC[C@H](O)C2)nn1 ZINC000653544576 411419645 /nfs/dbraw/zinc/41/96/45/411419645.db2.gz CJXHMHXCZDDHIV-NSHDSACASA-N 1 2 222.292 0.421 20 30 BCEDLO C=CC[C@H](CO)[NH2+]Cc1nnn(C(C)(C)C)n1 ZINC000657437419 411510059 /nfs/dbraw/zinc/51/00/59/411510059.db2.gz ZFWHAIZSFRSADU-SECBINFHSA-N 1 2 239.323 0.455 20 30 BCEDLO CCNC(=O)NC(=O)[C@@H](C)[N@H+](C)C[C@@H](C)C#N ZINC000042324612 170078115 /nfs/dbraw/zinc/07/81/15/170078115.db2.gz FNQFFKFWZWBQEF-DTWKUNHWSA-N 1 2 240.307 0.312 20 30 BCEDLO CCNC(=O)NC(=O)[C@@H](C)[N@@H+](C)C[C@@H](C)C#N ZINC000042324612 170078116 /nfs/dbraw/zinc/07/81/16/170078116.db2.gz FNQFFKFWZWBQEF-DTWKUNHWSA-N 1 2 240.307 0.312 20 30 BCEDLO CCNC(=O)[C@H](C)[NH2+]Cc1nc(C#N)cs1 ZINC000336779942 170095167 /nfs/dbraw/zinc/09/51/67/170095167.db2.gz PWSWQADOLFZWNG-ZETCQYMHSA-N 1 2 238.316 0.629 20 30 BCEDLO C=CC[N@@H+](CCOC)[C@H]1CON(CC)C1=O ZINC000660403492 411579746 /nfs/dbraw/zinc/57/97/46/411579746.db2.gz QFIULRYAKHJLFO-JTQLQIEISA-N 1 2 228.292 0.283 20 30 BCEDLO C=CC[N@H+](CCOC)[C@H]1CON(CC)C1=O ZINC000660403492 411579748 /nfs/dbraw/zinc/57/97/48/411579748.db2.gz QFIULRYAKHJLFO-JTQLQIEISA-N 1 2 228.292 0.283 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1cn(C2CCC2)nn1 ZINC000657793702 411598683 /nfs/dbraw/zinc/59/86/83/411598683.db2.gz JYHJXDLKQHJWFM-SECBINFHSA-N 1 2 222.292 0.640 20 30 BCEDLO C=CCCNC(=O)NCC[N@H+]1CCOC[C@H]1C ZINC000660856627 411659915 /nfs/dbraw/zinc/65/99/15/411659915.db2.gz RJPJVQUIVDLMDO-LLVKDONJSA-N 1 2 241.335 0.582 20 30 BCEDLO C=CCCNC(=O)NCC[N@@H+]1CCOC[C@H]1C ZINC000660856627 411659917 /nfs/dbraw/zinc/65/99/17/411659917.db2.gz RJPJVQUIVDLMDO-LLVKDONJSA-N 1 2 241.335 0.582 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[NH+]1C[C@@H](C)C(=O)[C@H](C)C1 ZINC000661552342 411799782 /nfs/dbraw/zinc/79/97/82/411799782.db2.gz NSDBDPQOJQEPBM-GMTAPVOTSA-N 1 2 238.331 0.834 20 30 BCEDLO CC#CCC[N@@H+]1CCN(S(C)(=O)=O)[C@H](C)C1 ZINC000661681720 411836091 /nfs/dbraw/zinc/83/60/91/411836091.db2.gz ZDCCOEJTIPIKGZ-LLVKDONJSA-N 1 2 244.360 0.366 20 30 BCEDLO CC#CCC[N@H+]1CCN(S(C)(=O)=O)[C@H](C)C1 ZINC000661681720 411836094 /nfs/dbraw/zinc/83/60/94/411836094.db2.gz ZDCCOEJTIPIKGZ-LLVKDONJSA-N 1 2 244.360 0.366 20 30 BCEDLO CN(Cc1ccc(N)[nH+]c1)c1cc(C#N)ncn1 ZINC000617968345 411881971 /nfs/dbraw/zinc/88/19/71/411881971.db2.gz KXODGGDWVMUYBH-UHFFFAOYSA-N 1 2 240.270 0.962 20 30 BCEDLO Cc1nc(N2CCC[C@@H](CC#N)C2)nc(N)[nH+]1 ZINC000601190858 411964520 /nfs/dbraw/zinc/96/45/20/411964520.db2.gz GHDPVAJRASVFLR-VIFPVBQESA-N 1 2 232.291 0.892 20 30 BCEDLO Cc1nc(N)nc(N2CCC[C@@H](CC#N)C2)[nH+]1 ZINC000601190858 411964524 /nfs/dbraw/zinc/96/45/24/411964524.db2.gz GHDPVAJRASVFLR-VIFPVBQESA-N 1 2 232.291 0.892 20 30 BCEDLO Cc1nc(N)c(CNC(=O)C(C)(C)C#N)c[nH+]1 ZINC000566787832 411985278 /nfs/dbraw/zinc/98/52/78/411985278.db2.gz GQPXPJLSUXRVFM-UHFFFAOYSA-N 1 2 233.275 0.533 20 30 BCEDLO Cc1nc(N)c(CNC(=O)C2(C#N)CCC2)c[nH+]1 ZINC000574540022 411986333 /nfs/dbraw/zinc/98/63/33/411986333.db2.gz YAVZEFMEXRXMES-UHFFFAOYSA-N 1 2 245.286 0.677 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1nc(CC(C)C)no1 ZINC000662163838 412014639 /nfs/dbraw/zinc/01/46/39/412014639.db2.gz NLWDGDHZSBQQKV-SECBINFHSA-N 1 2 225.292 0.905 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1ncnn1CC(C)C ZINC000662168334 412016193 /nfs/dbraw/zinc/01/61/93/412016193.db2.gz BQRMEQUZLMPLTJ-SNVBAGLBSA-N 1 2 224.308 0.571 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1nccc(OC)c1OC ZINC000662168332 412016694 /nfs/dbraw/zinc/01/66/94/412016694.db2.gz BNGDNNPNZYVDHB-SECBINFHSA-N 1 2 238.287 0.735 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)CC(=O)Nc1cc(C)on1 ZINC000491764261 412051794 /nfs/dbraw/zinc/05/17/94/412051794.db2.gz CENDDQIQHLFJJI-MRVPVSSYSA-N 1 2 221.260 0.875 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)CC(=O)Nc1cc(C)on1 ZINC000491764261 412051798 /nfs/dbraw/zinc/05/17/98/412051798.db2.gz CENDDQIQHLFJJI-MRVPVSSYSA-N 1 2 221.260 0.875 20 30 BCEDLO C=C(C)CCNc1nc[nH+]c(N)c1OC ZINC000571226391 412073123 /nfs/dbraw/zinc/07/31/23/412073123.db2.gz OFXFSBAPBMXSOR-UHFFFAOYSA-N 1 2 208.265 1.446 20 30 BCEDLO C=C(C)CCNc1[nH+]cnc(N)c1OC ZINC000571226391 412073125 /nfs/dbraw/zinc/07/31/25/412073125.db2.gz OFXFSBAPBMXSOR-UHFFFAOYSA-N 1 2 208.265 1.446 20 30 BCEDLO Cn1c[nH+]c(CNc2n[nH]c(C3CC3)c2C#N)c1 ZINC000591416289 412152724 /nfs/dbraw/zinc/15/27/24/412152724.db2.gz LBPXPTQIKNKAEU-UHFFFAOYSA-N 1 2 242.286 1.504 20 30 BCEDLO C[N@@H+]1CCC[C@H]1C(=O)Nc1n[nH]cc1C#N ZINC000601642376 412251630 /nfs/dbraw/zinc/25/16/30/412251630.db2.gz XQEIKTMTAXGFPR-QMMMGPOBSA-N 1 2 219.248 0.314 20 30 BCEDLO C[N@H+]1CCC[C@H]1C(=O)Nc1n[nH]cc1C#N ZINC000601642376 412251631 /nfs/dbraw/zinc/25/16/31/412251631.db2.gz XQEIKTMTAXGFPR-QMMMGPOBSA-N 1 2 219.248 0.314 20 30 BCEDLO C[N@@H+]1CCC[C@@H]1C(=O)Nc1n[nH]cc1C#N ZINC000601642375 412253314 /nfs/dbraw/zinc/25/33/14/412253314.db2.gz XQEIKTMTAXGFPR-MRVPVSSYSA-N 1 2 219.248 0.314 20 30 BCEDLO C[N@H+]1CCC[C@@H]1C(=O)Nc1n[nH]cc1C#N ZINC000601642375 412253316 /nfs/dbraw/zinc/25/33/16/412253316.db2.gz XQEIKTMTAXGFPR-MRVPVSSYSA-N 1 2 219.248 0.314 20 30 BCEDLO CNc1ccc(Nc2ccnc(C#N)n2)c[nH+]1 ZINC000574186739 412310386 /nfs/dbraw/zinc/31/03/86/412310386.db2.gz VEFLVXVYXPQUKO-UHFFFAOYSA-N 1 2 226.243 0.950 20 30 BCEDLO C=C[C@H](O)C(=O)N1CC(C)(C)[C@@H]1c1[nH+]ccn1C ZINC000663166054 412391440 /nfs/dbraw/zinc/39/14/40/412391440.db2.gz KTFZIVDGDIZNAK-UWVGGRQHSA-N 1 2 249.314 0.877 20 30 BCEDLO C[N@@H+]1CCO[C@H](CNc2cccc(C#N)n2)C1 ZINC000080118773 173108636 /nfs/dbraw/zinc/10/86/36/173108636.db2.gz IXZVQTYJQRHEII-LLVKDONJSA-N 1 2 232.287 0.696 20 30 BCEDLO C[N@H+]1CCO[C@H](CNc2cccc(C#N)n2)C1 ZINC000080118773 173108637 /nfs/dbraw/zinc/10/86/37/173108637.db2.gz IXZVQTYJQRHEII-LLVKDONJSA-N 1 2 232.287 0.696 20 30 BCEDLO C[C@@H]1CC[S@](=O)CC[N@@H+]1CCOCCC#N ZINC000339127847 176238196 /nfs/dbraw/zinc/23/81/96/176238196.db2.gz ZPGVEMJFSOIBDM-BZNIZROVSA-N 1 2 244.360 0.760 20 30 BCEDLO C[C@@H]1CC[S@](=O)CC[N@H+]1CCOCCC#N ZINC000339127847 176238197 /nfs/dbraw/zinc/23/81/97/176238197.db2.gz ZPGVEMJFSOIBDM-BZNIZROVSA-N 1 2 244.360 0.760 20 30 BCEDLO C[C@@H]1C[N@H+](Cc2ccc(C#N)o2)C[C@@H](C(N)=O)O1 ZINC000092007360 176303486 /nfs/dbraw/zinc/30/34/86/176303486.db2.gz VELYIWNRNLQIEK-KCJUWKMLSA-N 1 2 249.270 0.226 20 30 BCEDLO C[C@@H]1C[N@@H+](Cc2ccc(C#N)o2)C[C@@H](C(N)=O)O1 ZINC000092007360 176303487 /nfs/dbraw/zinc/30/34/87/176303487.db2.gz VELYIWNRNLQIEK-KCJUWKMLSA-N 1 2 249.270 0.226 20 30 BCEDLO C[C@H]1C(=O)NCC[N@H+]1Cc1cccc(C#N)c1 ZINC000075636953 177059725 /nfs/dbraw/zinc/05/97/25/177059725.db2.gz ZWKDIBGYZOXTLT-JTQLQIEISA-N 1 2 229.283 0.879 20 30 BCEDLO C[C@H]1C(=O)NCC[N@@H+]1Cc1cccc(C#N)c1 ZINC000075636953 177059726 /nfs/dbraw/zinc/05/97/26/177059726.db2.gz ZWKDIBGYZOXTLT-JTQLQIEISA-N 1 2 229.283 0.879 20 30 BCEDLO N#CCN(C(=O)C=Cc1c[nH]c[nH+]1)C1CC1 ZINC000492857339 226069072 /nfs/dbraw/zinc/06/90/72/226069072.db2.gz DKZZDPHYCRSZDU-DAFODLJHSA-N 1 2 216.244 0.937 20 30 BCEDLO N#CC1(CNC(=O)/C=C/c2[nH]cc[nH+]2)CC1 ZINC000493302251 226179838 /nfs/dbraw/zinc/17/98/38/226179838.db2.gz LDTHHARNVLKYGW-OWOJBTEDSA-N 1 2 216.244 0.843 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)/C=C\C1CC1 ZINC000493550152 226242777 /nfs/dbraw/zinc/24/27/77/226242777.db2.gz HSAVXOXPMCOJJJ-ZHRWSRJISA-N 1 2 221.304 0.913 20 30 BCEDLO CN(C)C(=O)O[C@@H]1CC[N@H+](CCC#N)C1 ZINC000497048574 226320966 /nfs/dbraw/zinc/32/09/66/226320966.db2.gz VHZFCYPWHKXXFS-SECBINFHSA-N 1 2 211.265 0.673 20 30 BCEDLO CN(C)C(=O)O[C@@H]1CC[N@@H+](CCC#N)C1 ZINC000497048574 226320967 /nfs/dbraw/zinc/32/09/67/226320967.db2.gz VHZFCYPWHKXXFS-SECBINFHSA-N 1 2 211.265 0.673 20 30 BCEDLO C=C(C)[C@H](CO)[N@@H+]1CCC[C@@H](S(C)(=O)=O)C1 ZINC000680864125 487660324 /nfs/dbraw/zinc/66/03/24/487660324.db2.gz AQXRROVPECRPSU-MNOVXSKESA-N 1 2 247.360 0.432 20 30 BCEDLO C=C(C)[C@H](CO)[N@H+]1CCC[C@@H](S(C)(=O)=O)C1 ZINC000680864125 487660327 /nfs/dbraw/zinc/66/03/27/487660327.db2.gz AQXRROVPECRPSU-MNOVXSKESA-N 1 2 247.360 0.432 20 30 BCEDLO Cc1cc(N2CC[C@@H](CO)[C@H](O)C2)c(C#N)c[nH+]1 ZINC000569334283 322936719 /nfs/dbraw/zinc/93/67/19/322936719.db2.gz YQVMHUPCPNJJSM-GXFFZTMASA-N 1 2 247.298 0.441 20 30 BCEDLO C=C(CC)CNc1nc2c(cnn2C)c(N)[nH+]1 ZINC000450907807 487663649 /nfs/dbraw/zinc/66/36/49/487663649.db2.gz GJNGXKMSQZJXTQ-UHFFFAOYSA-N 1 2 232.291 1.324 20 30 BCEDLO C=C(C)[C@@H](CO)[N@@H+]1CCN(C2CC2)C(=O)C1 ZINC000669693908 487683847 /nfs/dbraw/zinc/68/38/47/487683847.db2.gz HZYISVVUWSCCAP-LLVKDONJSA-N 1 2 224.304 0.230 20 30 BCEDLO C=C(C)[C@@H](CO)[N@H+]1CCN(C2CC2)C(=O)C1 ZINC000669693908 487683853 /nfs/dbraw/zinc/68/38/53/487683853.db2.gz HZYISVVUWSCCAP-LLVKDONJSA-N 1 2 224.304 0.230 20 30 BCEDLO COCC#CC[N@@H+]1CCOC[C@H]1CC(F)F ZINC000671733228 487713275 /nfs/dbraw/zinc/71/32/75/487713275.db2.gz FDBDLDOHNHDGNO-SNVBAGLBSA-N 1 2 233.258 0.992 20 30 BCEDLO COCC#CC[N@H+]1CCOC[C@H]1CC(F)F ZINC000671733228 487713277 /nfs/dbraw/zinc/71/32/77/487713277.db2.gz FDBDLDOHNHDGNO-SNVBAGLBSA-N 1 2 233.258 0.992 20 30 BCEDLO Cc1cc(NCCc2nnc[nH]2)c(C#N)c[nH+]1 ZINC000399501220 267299428 /nfs/dbraw/zinc/29/94/28/267299428.db2.gz KSMBJTSXXLFJQF-UHFFFAOYSA-N 1 2 228.259 0.456 20 30 BCEDLO Cc1cc(NCCNC(=O)C(C)C)c(C#N)c[nH+]1 ZINC000399378227 267299553 /nfs/dbraw/zinc/29/95/53/267299553.db2.gz HLEWUBIUKORBPS-UHFFFAOYSA-N 1 2 246.314 0.868 20 30 BCEDLO C#CC[C@H]([NH2+][C@@H]1CSC[C@H]1C)C(=O)OC ZINC000839166780 585095390 /nfs/dbraw/zinc/09/53/90/585095390.db2.gz AIFBKWWQJKCCGT-KXUCPTDWSA-N 1 2 227.329 0.892 20 30 BCEDLO C=C[C@](C)(O)CC(=O)NC1=[NH+]CCS1 ZINC000788274966 585920692 /nfs/dbraw/zinc/92/06/92/585920692.db2.gz RQVVRGZDNDDIRI-VIFPVBQESA-N 1 2 214.290 0.533 20 30 BCEDLO Cc1cc(NCC2(CO)COC2)c(C#N)c[nH+]1 ZINC000569232827 322945783 /nfs/dbraw/zinc/94/57/83/322945783.db2.gz PQPNJVPHEGLFLM-UHFFFAOYSA-N 1 2 233.271 0.104 20 30 BCEDLO C#CCOCC[N@H+](C)[C@H](C)CS(=O)(=O)CC ZINC000851771639 588625341 /nfs/dbraw/zinc/62/53/41/588625341.db2.gz KTEKTXFKVITPCB-LLVKDONJSA-N 1 2 247.360 0.391 20 30 BCEDLO CC[C@@H]1C(=O)N(CC)CC[N@H+]1CC#CCOC ZINC000681709632 487844891 /nfs/dbraw/zinc/84/48/91/487844891.db2.gz LDXUJNAXIBTFSI-GFCCVEGCSA-N 1 2 238.331 0.579 20 30 BCEDLO CC[C@@H]1C(=O)N(CC)CC[N@@H+]1CC#CCOC ZINC000681709632 487844894 /nfs/dbraw/zinc/84/48/94/487844894.db2.gz LDXUJNAXIBTFSI-GFCCVEGCSA-N 1 2 238.331 0.579 20 30 BCEDLO CC#CCNC(=O)c1ccc(-n2cc[nH+]c2)nn1 ZINC000536524898 322979741 /nfs/dbraw/zinc/97/97/41/322979741.db2.gz CNXSYVVXMRIZAL-UHFFFAOYSA-N 1 2 241.254 0.415 20 30 BCEDLO N#CC1(CNC(=O)N2CCn3c[nH+]cc3C2)CC1 ZINC000562263374 323014188 /nfs/dbraw/zinc/01/41/88/323014188.db2.gz LULAVPAVUWTTGC-UHFFFAOYSA-N 1 2 245.286 0.712 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)c1cnccn1 ZINC000569643166 323035361 /nfs/dbraw/zinc/03/53/61/323035361.db2.gz ICCSORJGESOYHM-LLVKDONJSA-N 1 2 233.275 0.050 20 30 BCEDLO C[C@@H](CC(=O)N[C@]1(C#N)CCOC1)n1cc[nH+]c1 ZINC000569727810 323039060 /nfs/dbraw/zinc/03/90/60/323039060.db2.gz UJHMVTJEVZZNLD-JQWIXIFHSA-N 1 2 248.286 0.633 20 30 BCEDLO C=C(C)[C@@H](CO)[NH+]1CCN(C(=O)N(C)C)CC1 ZINC000677046694 487957349 /nfs/dbraw/zinc/95/73/49/487957349.db2.gz GSOPBIOJNQOONN-LLVKDONJSA-N 1 2 241.335 0.223 20 30 BCEDLO C#CCN(CC#CC)Cc1[nH+]ccn1C ZINC000490841577 323075549 /nfs/dbraw/zinc/07/55/49/323075549.db2.gz VRFJAYIXXLFJNV-UHFFFAOYSA-N 1 2 201.273 0.879 20 30 BCEDLO C[C@@H]1[C@H](C(=O)N[C@](C)(C#N)C[NH+](C)C)C1(F)F ZINC000571527479 323147032 /nfs/dbraw/zinc/14/70/32/323147032.db2.gz XMMJOFNBEFMXJM-NQMVMOMDSA-N 1 2 245.273 0.848 20 30 BCEDLO C=C(C)[C@@H](CO)[NH+]1CCN([C@@H](CC)CO)CC1 ZINC000677047478 487957506 /nfs/dbraw/zinc/95/75/06/487957506.db2.gz BVODOGFUEFFWRN-QWHCGFSZSA-N 1 2 242.363 0.312 20 30 BCEDLO C#CC[N@@H+](CC(=C)C)[C@H]1CCS(=O)(=O)C1 ZINC000104093198 323260914 /nfs/dbraw/zinc/26/09/14/323260914.db2.gz GIJKISYNPCNJOX-NSHDSACASA-N 1 2 227.329 0.685 20 30 BCEDLO C#CC[N@H+](CC(=C)C)[C@H]1CCS(=O)(=O)C1 ZINC000104093198 323260918 /nfs/dbraw/zinc/26/09/18/323260918.db2.gz GIJKISYNPCNJOX-NSHDSACASA-N 1 2 227.329 0.685 20 30 BCEDLO CC1CC(C#N)(C(=O)NCc2[nH+]ccn2C)C1 ZINC000122331859 324038141 /nfs/dbraw/zinc/03/81/41/324038141.db2.gz GKKOVKNFKSEWHA-UHFFFAOYSA-N 1 2 232.287 0.976 20 30 BCEDLO N#Cc1cc(C(=O)N2CC(n3cc[nH+]c3)C2)c[nH]1 ZINC000537606227 324086105 /nfs/dbraw/zinc/08/61/05/324086105.db2.gz WIEJJTZJIZKGPB-UHFFFAOYSA-N 1 2 241.254 0.780 20 30 BCEDLO C#CC[N@@H+](CC)[C@@H]1CCS(=O)(=O)C1 ZINC000071015833 325050139 /nfs/dbraw/zinc/05/01/39/325050139.db2.gz LHEGIZYEFPQAOB-SECBINFHSA-N 1 2 201.291 0.129 20 30 BCEDLO C#CC[N@H+](CC)[C@@H]1CCS(=O)(=O)C1 ZINC000071015833 325050141 /nfs/dbraw/zinc/05/01/41/325050141.db2.gz LHEGIZYEFPQAOB-SECBINFHSA-N 1 2 201.291 0.129 20 30 BCEDLO N#CCC[C@@H](C#N)C[N@@H+]1CCN2CCOC[C@H]2C1 ZINC000544523980 325145699 /nfs/dbraw/zinc/14/56/99/325145699.db2.gz AZACZSWSNRMYGV-QWHCGFSZSA-N 1 2 248.330 0.446 20 30 BCEDLO N#CCC[C@@H](C#N)C[N@H+]1CCN2CCOC[C@H]2C1 ZINC000544523980 325145701 /nfs/dbraw/zinc/14/57/01/325145701.db2.gz AZACZSWSNRMYGV-QWHCGFSZSA-N 1 2 248.330 0.446 20 30 BCEDLO C=C[C@@H](C)NC(=O)C(=O)Nc1c[nH+]ccc1OC ZINC000133753798 325316004 /nfs/dbraw/zinc/31/60/04/325316004.db2.gz QRIIKODBGBRPKM-MRVPVSSYSA-N 1 2 249.270 0.719 20 30 BCEDLO C=CCN(C)C(=O)c1ccc(-n2cc[nH+]c2)nn1 ZINC000547656921 325380341 /nfs/dbraw/zinc/38/03/41/325380341.db2.gz XNXXJROZCJUYBZ-UHFFFAOYSA-N 1 2 243.270 0.920 20 30 BCEDLO C[C@@H](C#N)CNC(=O)N[C@@H]1CCn2cc[nH+]c2C1 ZINC000548001740 325420002 /nfs/dbraw/zinc/42/00/02/325420002.db2.gz YDSFWOIKSUKJMO-VHSXEESVSA-N 1 2 247.302 0.657 20 30 BCEDLO C[C@@H](C#N)CNC(=O)C(C)(C)[NH+]1CCOCC1 ZINC000548085361 325427471 /nfs/dbraw/zinc/42/74/71/325427471.db2.gz RIFSBHKZOVJVHC-JTQLQIEISA-N 1 2 239.319 0.373 20 30 BCEDLO C=CCSCCNC(=O)Cc1c[nH+]cn1C ZINC000548520675 325466350 /nfs/dbraw/zinc/46/63/50/325466350.db2.gz VOLBWVNKUWFIOR-UHFFFAOYSA-N 1 2 239.344 0.998 20 30 BCEDLO C[C@@H](CC#N)N(C)C(=O)Cc1c[nH+]cn1C ZINC000548523384 325466364 /nfs/dbraw/zinc/46/63/64/325466364.db2.gz JUFYBPTVCCQNIM-VIFPVBQESA-N 1 2 220.276 0.723 20 30 BCEDLO CC[N@H+](CCC#N)[C@H]1CCCCNC1=O ZINC000042454481 487969665 /nfs/dbraw/zinc/96/96/65/487969665.db2.gz WAMTXJBVXCQUTN-JTQLQIEISA-N 1 2 209.293 0.891 20 30 BCEDLO CC[N@@H+](CCC#N)[C@H]1CCCCNC1=O ZINC000042454481 487969668 /nfs/dbraw/zinc/96/96/68/487969668.db2.gz WAMTXJBVXCQUTN-JTQLQIEISA-N 1 2 209.293 0.891 20 30 BCEDLO CN(CC[NH+]1CCOCC1)c1ccnc(C#N)n1 ZINC000555033867 325742952 /nfs/dbraw/zinc/74/29/52/325742952.db2.gz DMEAHBJDIPDWIE-UHFFFAOYSA-N 1 2 247.302 0.117 20 30 BCEDLO COC(C)(C)CC(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000564804334 325810518 /nfs/dbraw/zinc/81/05/18/325810518.db2.gz VMIZIIMENLUGAD-GFCCVEGCSA-N 1 2 241.335 0.762 20 30 BCEDLO CC(C)NC(=O)NCC[N@H+](C)[C@H](C)CC#N ZINC000566154621 326004052 /nfs/dbraw/zinc/00/40/52/326004052.db2.gz HEFZESVERCGIRY-SNVBAGLBSA-N 1 2 226.324 0.928 20 30 BCEDLO CC(C)NC(=O)NCC[N@@H+](C)[C@H](C)CC#N ZINC000566154621 326004055 /nfs/dbraw/zinc/00/40/55/326004055.db2.gz HEFZESVERCGIRY-SNVBAGLBSA-N 1 2 226.324 0.928 20 30 BCEDLO CC[C@H](CC#N)[NH2+]CC(=O)NC1CCOCC1 ZINC000566429009 326045555 /nfs/dbraw/zinc/04/55/55/326045555.db2.gz NZXIBZBKFYIDPC-SNVBAGLBSA-N 1 2 239.319 0.563 20 30 BCEDLO C[C@H](C[NH+]1CCOCC1)Nc1ccnc(C#N)n1 ZINC000310903693 326206785 /nfs/dbraw/zinc/20/67/85/326206785.db2.gz PLUCWZKOHXJWPE-SNVBAGLBSA-N 1 2 247.302 0.481 20 30 BCEDLO C[C@H](C#N)C(=O)NC(C)(C)c1[nH]cc[nH+]1 ZINC000568281458 326340918 /nfs/dbraw/zinc/34/09/18/326340918.db2.gz LKNYSDDOGSRKQV-SSDOTTSWSA-N 1 2 206.249 0.921 20 30 BCEDLO C[C@@H](CC(=O)N(C)CC#N)n1cc[nH+]c1 ZINC000568638705 326370254 /nfs/dbraw/zinc/37/02/54/326370254.db2.gz FFZDFJZPNOIZME-VIFPVBQESA-N 1 2 206.249 0.816 20 30 BCEDLO Cc1cc(N[C@H]2CC[S@](=O)C2)c(C#N)c[nH+]1 ZINC000569096709 326387886 /nfs/dbraw/zinc/38/78/86/326387886.db2.gz MHSVMCAAXWVCGQ-QFYYESIMSA-N 1 2 235.312 0.617 20 30 BCEDLO C=CCNC(=O)[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000220523799 487988943 /nfs/dbraw/zinc/98/89/43/487988943.db2.gz NZHDYQDELHBVHR-MRVPVSSYSA-N 1 2 205.261 0.817 20 30 BCEDLO C=CCNC(=O)[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000220523799 487988947 /nfs/dbraw/zinc/98/89/47/487988947.db2.gz NZHDYQDELHBVHR-MRVPVSSYSA-N 1 2 205.261 0.817 20 30 BCEDLO 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ZINC000677817553 488131207 /nfs/dbraw/zinc/13/12/07/488131207.db2.gz QBXLBKQIXAEIFH-UHFFFAOYSA-N 1 2 238.331 0.436 20 30 BCEDLO COCC#CC[N@@H+]1CCN(C(C)=O)C[C@@H]1C ZINC000677820469 488137900 /nfs/dbraw/zinc/13/79/00/488137900.db2.gz OIHGCAROJKJMGN-NSHDSACASA-N 1 2 224.304 0.189 20 30 BCEDLO COCC#CC[N@H+]1CCN(C(C)=O)C[C@@H]1C ZINC000677820469 488137907 /nfs/dbraw/zinc/13/79/07/488137907.db2.gz OIHGCAROJKJMGN-NSHDSACASA-N 1 2 224.304 0.189 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@H+](C)Cc1cn[nH]c1 ZINC000673927703 487484538 /nfs/dbraw/zinc/48/45/38/487484538.db2.gz NEDSBOQXRYOAEO-VIFPVBQESA-N 1 2 222.292 0.532 20 30 BCEDLO C=CCNC(=O)[C@H](C)[N@@H+](C)Cc1cn[nH]c1 ZINC000673927703 487484544 /nfs/dbraw/zinc/48/45/44/487484544.db2.gz NEDSBOQXRYOAEO-VIFPVBQESA-N 1 2 222.292 0.532 20 30 BCEDLO C=CCCn1cc(C[NH+]2CC(CCO)C2)nn1 ZINC000668231681 487498815 /nfs/dbraw/zinc/49/88/15/487498815.db2.gz IQCXCLLUXPXKNC-UHFFFAOYSA-N 1 2 236.319 0.668 20 30 BCEDLO COCC#CC[N@@H+]1CCO[C@@H]([C@@H]2CCCO2)C1 ZINC000677820474 488137608 /nfs/dbraw/zinc/13/76/08/488137608.db2.gz OSOWUIQEEZGADC-QWHCGFSZSA-N 1 2 239.315 0.516 20 30 BCEDLO COCC#CC[N@H+]1CCO[C@@H]([C@@H]2CCCO2)C1 ZINC000677820474 488137613 /nfs/dbraw/zinc/13/76/13/488137613.db2.gz OSOWUIQEEZGADC-QWHCGFSZSA-N 1 2 239.315 0.516 20 30 BCEDLO COCC#CC[N@H+](C)C[C@H](O)C(F)(F)F ZINC000678722572 488279118 /nfs/dbraw/zinc/27/91/18/488279118.db2.gz CTFKDMKKBYPYPF-QMMMGPOBSA-N 1 2 225.210 0.491 20 30 BCEDLO COCC#CC[N@@H+](C)C[C@H](O)C(F)(F)F ZINC000678722572 488279119 /nfs/dbraw/zinc/27/91/19/488279119.db2.gz CTFKDMKKBYPYPF-QMMMGPOBSA-N 1 2 225.210 0.491 20 30 BCEDLO C=C(C)[C@@H](CO)[N@@H+](C)Cc1nccn1C ZINC000679217546 488317664 /nfs/dbraw/zinc/31/76/64/488317664.db2.gz CYHRUVNEPYPJKT-SNVBAGLBSA-N 1 2 209.293 0.789 20 30 BCEDLO C=C(C)[C@@H](CO)[N@H+](C)Cc1nccn1C ZINC000679217546 488317665 /nfs/dbraw/zinc/31/76/65/488317665.db2.gz CYHRUVNEPYPJKT-SNVBAGLBSA-N 1 2 209.293 0.789 20 30 BCEDLO COCC#CC[N@@H+]1CCO[C@H](C(C)C)C1 ZINC000679218312 488318067 /nfs/dbraw/zinc/31/80/67/488318067.db2.gz AJNORNUHDMYREC-LBPRGKRZSA-N 1 2 211.305 0.993 20 30 BCEDLO COCC#CC[N@H+]1CCO[C@H](C(C)C)C1 ZINC000679218312 488318068 /nfs/dbraw/zinc/31/80/68/488318068.db2.gz AJNORNUHDMYREC-LBPRGKRZSA-N 1 2 211.305 0.993 20 30 BCEDLO C=CC[NH+]1CCC(S(C)(=O)=O)CC1 ZINC000307150016 490656726 /nfs/dbraw/zinc/65/67/26/490656726.db2.gz SIQBTBFCSFIJMM-UHFFFAOYSA-N 1 2 203.307 0.681 20 30 BCEDLO CN(CC[NH+]1CCOCC1)c1nccc(C#N)n1 ZINC000295629260 491070346 /nfs/dbraw/zinc/07/03/46/491070346.db2.gz XFFZJABACYYIGF-UHFFFAOYSA-N 1 2 247.302 0.117 20 30 BCEDLO C[C@@H]1CO[C@@H](C(=O)N[C@@](C)(C#N)C[NH+](C)C)C1 ZINC000890886274 582586348 /nfs/dbraw/zinc/58/63/48/582586348.db2.gz JTCRWYUDHFIVQS-UMNHJUIQSA-N 1 2 239.319 0.371 20 30 BCEDLO C=CC[C@H](C)NC(=O)[C@@H](C)[NH+]1CCOCC1 ZINC000342356517 534342114 /nfs/dbraw/zinc/34/21/14/534342114.db2.gz CBOLEEJRYDKBPF-WDEREUQCSA-N 1 2 226.320 0.788 20 30 BCEDLO C=CC[C@H](CO)CNC(=O)CCn1cc[nH+]c1 ZINC000342182061 534386612 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/nfs/dbraw/zinc/87/32/25/534873225.db2.gz MVALPADHGQQPOT-UHFFFAOYSA-N 1 2 224.308 0.840 20 30 BCEDLO CC#CCCNC(=O)C=Cc1c[nH]c[nH+]1 ZINC000492857334 526310185 /nfs/dbraw/zinc/31/01/85/526310185.db2.gz DJWVPSWCMFQLTJ-AATRIKPKSA-N 1 2 203.245 0.953 20 30 BCEDLO CC#CC[NH+]1CCN(C(C)(C)C(=O)OC)CC1 ZINC000494393119 526364054 /nfs/dbraw/zinc/36/40/54/526364054.db2.gz QSXGBDLMSJLRBC-UHFFFAOYSA-N 1 2 238.331 0.579 20 30 BCEDLO C#CC[NH+](CC#C)[C@@H](C)C(=O)NCCC ZINC000491810404 526847872 /nfs/dbraw/zinc/84/78/72/526847872.db2.gz ZLEHUXGGHFLFJJ-NSHDSACASA-N 1 2 206.289 0.470 20 30 BCEDLO C#CC[N@H+](CC#CC)CCn1cc([N+](=O)[O-])cn1 ZINC000490764009 526864102 /nfs/dbraw/zinc/86/41/02/526864102.db2.gz YUQIEGWNDZQMFG-UHFFFAOYSA-N 1 2 246.270 0.750 20 30 BCEDLO C#CC[N@@H+](CC#CC)CCn1cc([N+](=O)[O-])cn1 ZINC000490764009 526864107 /nfs/dbraw/zinc/86/41/07/526864107.db2.gz YUQIEGWNDZQMFG-UHFFFAOYSA-N 1 2 246.270 0.750 20 30 BCEDLO C#CCN(CC#N)C(=O)/C=C\c1[nH+]ccn1CC ZINC000490996361 526868412 /nfs/dbraw/zinc/86/84/12/526868412.db2.gz NXFNQBOERAIUSK-WAYWQWQTSA-N 1 2 242.282 0.902 20 30 BCEDLO C#CCNC(=O)CC[NH2+]Cc1noc(C2CC2)n1 ZINC000491451017 526984883 /nfs/dbraw/zinc/98/48/83/526984883.db2.gz DBADKDYNJWNJIB-UHFFFAOYSA-N 1 2 248.286 0.176 20 30 BCEDLO C#CCNC(=O)N[C@@H]1CCn2cc[nH+]c2C1 ZINC000491046679 527014924 /nfs/dbraw/zinc/01/49/24/527014924.db2.gz RBCIQVWURFJNJK-SECBINFHSA-N 1 2 218.260 0.130 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)N[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000491644777 527204261 /nfs/dbraw/zinc/20/42/61/527204261.db2.gz LNXSKXVOBIDPOX-NXEZZACHSA-N 1 2 246.314 0.930 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)N[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000491644777 527204267 /nfs/dbraw/zinc/20/42/67/527204267.db2.gz LNXSKXVOBIDPOX-NXEZZACHSA-N 1 2 246.314 0.930 20 30 BCEDLO C#C[C@H](C)N(C)c1cc(NC[C@H](C)O)[nH+]cn1 ZINC000491638719 527334969 /nfs/dbraw/zinc/33/49/69/527334969.db2.gz WCWWBWXNMRCARE-UWVGGRQHSA-N 1 2 234.303 0.727 20 30 BCEDLO C#C[C@H](C)N(C)c1cc(NC[C@H](C)O)nc[nH+]1 ZINC000491638719 527334973 /nfs/dbraw/zinc/33/49/73/527334973.db2.gz WCWWBWXNMRCARE-UWVGGRQHSA-N 1 2 234.303 0.727 20 30 BCEDLO C#C[C@H](CC)NC(=O)NCC[NH+]1CCOCC1 ZINC000491639217 527353399 /nfs/dbraw/zinc/35/33/99/527353399.db2.gz WWACQDXFEBVKIK-LLVKDONJSA-N 1 2 239.319 0.030 20 30 BCEDLO CC[C@@H](C#N)NC(=O)C=Cc1c[nH]c[nH+]1 ZINC000493281954 529266527 /nfs/dbraw/zinc/26/65/27/529266527.db2.gz ARVPVHZVKCPOHY-VEMNSZJBSA-N 1 2 204.233 0.841 20 30 BCEDLO CC(C)(C#N)C(=O)N[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000371281363 534974111 /nfs/dbraw/zinc/97/41/11/534974111.db2.gz VEKAHNVNGXHAIZ-MRVPVSSYSA-N 1 2 232.287 0.933 20 30 BCEDLO CC(C)(C#N)C(=O)N[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000371281363 534974117 /nfs/dbraw/zinc/97/41/17/534974117.db2.gz VEKAHNVNGXHAIZ-MRVPVSSYSA-N 1 2 232.287 0.933 20 30 BCEDLO COC[C@@](C)(C#N)NC(=O)CCn1cc[nH+]c1 ZINC000339973533 536793850 /nfs/dbraw/zinc/79/38/50/536793850.db2.gz MBIHLFFMBXVQMD-LLVKDONJSA-N 1 2 236.275 0.318 20 30 BCEDLO C#C[C@H]([NH2+][C@@H](CC)C(=O)OC)C1CCOCC1 ZINC000853076774 588718714 /nfs/dbraw/zinc/71/87/14/588718714.db2.gz FBLYBDRXGWIVSO-RYUDHWBXSA-N 1 2 239.315 0.956 20 30 BCEDLO C#CC[C@@H]1NC(=O)N([C@@H](C)c2[nH+]ccn2C)C1=O ZINC000853089493 588719498 /nfs/dbraw/zinc/71/94/98/588719498.db2.gz UTYUIBRWDUBRSW-IUCAKERBSA-N 1 2 246.270 0.425 20 30 BCEDLO Cc1[nH]c(CN=Nc2nccn(C)c2=O)[nH+]c1C ZINC000853313626 588731982 /nfs/dbraw/zinc/73/19/82/588731982.db2.gz IXFJNAJGKYRHEL-UHFFFAOYSA-N 1 2 246.274 0.566 20 30 BCEDLO Cc1[nH+]cc(C=NNCC(F)F)n1C ZINC000853311488 588732146 /nfs/dbraw/zinc/73/21/46/588732146.db2.gz VURJJVWEDKZHCT-UHFFFAOYSA-N 1 2 202.208 0.917 20 30 BCEDLO COC[C@H](C)NN=Cc1c[nH+]c2n1CCC2 ZINC000853330279 588733630 /nfs/dbraw/zinc/73/36/30/588733630.db2.gz XBZDUOOFVKXNID-VIFPVBQESA-N 1 2 222.292 0.788 20 30 BCEDLO CC(Cn1cncn1)=NNCCCn1cc[nH+]c1 ZINC000853370150 588738776 /nfs/dbraw/zinc/73/87/76/588738776.db2.gz FDLOLZNFUXLTKH-UHFFFAOYSA-N 1 2 247.306 0.530 20 30 BCEDLO CC(C)C#CC(=O)NCC[NH+]1CCOCC1 ZINC000854168231 588777617 /nfs/dbraw/zinc/77/76/17/588777617.db2.gz DJJHJISJZLAIIX-UHFFFAOYSA-N 1 2 224.304 0.094 20 30 BCEDLO CC(C)C#CC(=O)N1CCn2c[nH+]cc2C1 ZINC000854527497 588790593 /nfs/dbraw/zinc/79/05/93/588790593.db2.gz SNPSZIRGAMLNFM-UHFFFAOYSA-N 1 2 217.272 0.885 20 30 BCEDLO C=CCONC(=O)[C@@H]1C[C@H]1c1c[nH+]cn1C ZINC000854852772 588813475 /nfs/dbraw/zinc/81/34/75/588813475.db2.gz SAIVURLHQBKVPU-RKDXNWHRSA-N 1 2 221.260 0.757 20 30 BCEDLO C#CCO[C@@H](C)C(=O)N(C)Cc1c[nH+]c[nH]1 ZINC000855134861 588822620 /nfs/dbraw/zinc/82/26/20/588822620.db2.gz BHHRUCYGUKQENI-VIFPVBQESA-N 1 2 221.260 0.406 20 30 BCEDLO C#CCO[C@@H](C)C(=O)N(C)Cc1c[nH]c[nH+]1 ZINC000855134861 588822621 /nfs/dbraw/zinc/82/26/21/588822621.db2.gz BHHRUCYGUKQENI-VIFPVBQESA-N 1 2 221.260 0.406 20 30 BCEDLO C#CCOCCC(=O)N(C)Cc1c[nH+]c[nH]1 ZINC000855136448 588822924 /nfs/dbraw/zinc/82/29/24/588822924.db2.gz QMNSPLDSGGXUNL-UHFFFAOYSA-N 1 2 221.260 0.408 20 30 BCEDLO C#CCOCCC(=O)N(C)Cc1c[nH]c[nH+]1 ZINC000855136448 588822925 /nfs/dbraw/zinc/82/29/25/588822925.db2.gz QMNSPLDSGGXUNL-UHFFFAOYSA-N 1 2 221.260 0.408 20 30 BCEDLO C=CC[C@@H]1CCN1C(=O)[C@@H]1COCC[N@H+]1CC ZINC000890555304 582475190 /nfs/dbraw/zinc/47/51/90/582475190.db2.gz HRTPZDVBDNTLFV-NEPJUHHUSA-N 1 2 238.331 0.884 20 30 BCEDLO C=CC[C@@H]1CCN1C(=O)[C@@H]1COCC[N@@H+]1CC ZINC000890555304 582475191 /nfs/dbraw/zinc/47/51/91/582475191.db2.gz HRTPZDVBDNTLFV-NEPJUHHUSA-N 1 2 238.331 0.884 20 30 BCEDLO C=CC[C@H]1CCN1C(=O)[C@H]1COCC[N@H+]1CC ZINC000890555305 582475358 /nfs/dbraw/zinc/47/53/58/582475358.db2.gz HRTPZDVBDNTLFV-NWDGAFQWSA-N 1 2 238.331 0.884 20 30 BCEDLO C=CC[C@H]1CCN1C(=O)[C@H]1COCC[N@@H+]1CC ZINC000890555305 582475361 /nfs/dbraw/zinc/47/53/61/582475361.db2.gz HRTPZDVBDNTLFV-NWDGAFQWSA-N 1 2 238.331 0.884 20 30 BCEDLO CC#CC(=O)NCC[N@@H+]1C[C@H](C)OC[C@@H]1C ZINC000855406160 588831529 /nfs/dbraw/zinc/83/15/29/588831529.db2.gz CKWDRCBPVFPQSV-QWRGUYRKSA-N 1 2 224.304 0.235 20 30 BCEDLO CC#CC(=O)NCC[N@H+]1C[C@H](C)OC[C@@H]1C ZINC000855406160 588831530 /nfs/dbraw/zinc/83/15/30/588831530.db2.gz CKWDRCBPVFPQSV-QWRGUYRKSA-N 1 2 224.304 0.235 20 30 BCEDLO C[N@H+](CC(N)=O)Cc1csc(C#N)c1 ZINC000891582538 582699004 /nfs/dbraw/zinc/69/90/04/582699004.db2.gz SDSKQDILSGOOBK-UHFFFAOYSA-N 1 2 209.274 0.537 20 30 BCEDLO C[N@@H+](CC(N)=O)Cc1csc(C#N)c1 ZINC000891582538 582699005 /nfs/dbraw/zinc/69/90/05/582699005.db2.gz SDSKQDILSGOOBK-UHFFFAOYSA-N 1 2 209.274 0.537 20 30 BCEDLO C[N@H+](Cc1csc(C#N)c1)[C@H]1CCNC1=O ZINC000892242334 582812035 /nfs/dbraw/zinc/81/20/35/582812035.db2.gz QTQTZMIZRNUDEC-JTQLQIEISA-N 1 2 235.312 0.940 20 30 BCEDLO C[N@@H+](Cc1csc(C#N)c1)[C@H]1CCNC1=O ZINC000892242334 582812036 /nfs/dbraw/zinc/81/20/36/582812036.db2.gz QTQTZMIZRNUDEC-JTQLQIEISA-N 1 2 235.312 0.940 20 30 BCEDLO C=CCCONC(=O)CN1CC[NH+](CC)CC1 ZINC000856032289 588856899 /nfs/dbraw/zinc/85/68/99/588856899.db2.gz LJKKIEVUBIMMNP-UHFFFAOYSA-N 1 2 241.335 0.248 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1cnon1)[C@H]1CCCO1 ZINC000851950015 582982929 /nfs/dbraw/zinc/98/29/29/582982929.db2.gz LODJJCYXUJKDSB-NXEZZACHSA-N 1 2 207.233 0.340 20 30 BCEDLO C#C[C@@H]1COCC[N@H+]1CC[C@@H]1COC(C)(C)O1 ZINC000852162863 583008577 /nfs/dbraw/zinc/00/85/77/583008577.db2.gz VHSLVAVTGICBMZ-VXGBXAGGSA-N 1 2 239.315 0.862 20 30 BCEDLO C#C[C@@H]1COCC[N@@H+]1CC[C@@H]1COC(C)(C)O1 ZINC000852162863 583008580 /nfs/dbraw/zinc/00/85/80/583008580.db2.gz VHSLVAVTGICBMZ-VXGBXAGGSA-N 1 2 239.315 0.862 20 30 BCEDLO C#CCSCC(=O)N[C@@H](C)c1[nH+]ccn1C ZINC000893045380 583037081 /nfs/dbraw/zinc/03/70/81/583037081.db2.gz UOSNWJZNUBLPSA-VIFPVBQESA-N 1 2 237.328 0.964 20 30 BCEDLO Nc1nc(N)c(C=NOCC2CCC2)c[nH+]1 ZINC000853440253 583054724 /nfs/dbraw/zinc/05/47/24/583054724.db2.gz AHLVYZHHPSROMJ-UHFFFAOYSA-N 1 2 221.264 0.792 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)Cc1c2c(nn1C)CCOC2 ZINC000894060561 583292407 /nfs/dbraw/zinc/29/24/07/583292407.db2.gz UZVIXYPMKIELDZ-SNVBAGLBSA-N 1 2 233.315 0.946 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)Cc1c2c(nn1C)CCOC2 ZINC000894060561 583292410 /nfs/dbraw/zinc/29/24/10/583292410.db2.gz UZVIXYPMKIELDZ-SNVBAGLBSA-N 1 2 233.315 0.946 20 30 BCEDLO C#CC[C@@H]([NH2+]CCC[C@H]1CCO1)C(=O)OC ZINC000877583360 583337487 /nfs/dbraw/zinc/33/74/87/583337487.db2.gz PLHPWXPNAJUGEJ-WDEREUQCSA-N 1 2 225.288 0.710 20 30 BCEDLO CN(C)c1cc(N2CC[C@@](O)(CC#N)C2)nc[nH+]1 ZINC000894348775 583432272 /nfs/dbraw/zinc/43/22/72/583432272.db2.gz CMGKIHBIQWAFBD-LBPRGKRZSA-N 1 2 247.302 0.397 20 30 BCEDLO CN(C)c1cc(N2CC[C@@](O)(CC#N)C2)[nH+]cn1 ZINC000894348775 583432275 /nfs/dbraw/zinc/43/22/75/583432275.db2.gz CMGKIHBIQWAFBD-LBPRGKRZSA-N 1 2 247.302 0.397 20 30 BCEDLO C#CC[C@H](COC)Nc1cc(NC)[nH+]cn1 ZINC000894829655 583527002 /nfs/dbraw/zinc/52/70/02/583527002.db2.gz COYDUEWYKYKWCC-SECBINFHSA-N 1 2 220.276 0.969 20 30 BCEDLO C#CC[C@H](COC)Nc1cc(NC)nc[nH+]1 ZINC000894829655 583527004 /nfs/dbraw/zinc/52/70/04/583527004.db2.gz COYDUEWYKYKWCC-SECBINFHSA-N 1 2 220.276 0.969 20 30 BCEDLO C=C(Cl)Cn1cc(C[C@H]([NH3+])C(=O)OC)nn1 ZINC000881427865 583552188 /nfs/dbraw/zinc/55/21/88/583552188.db2.gz SNPOXKXHGMHWSE-QMMMGPOBSA-N 1 2 244.682 0.073 20 30 BCEDLO Cc1nnsc1C[NH2+][C@@H]1CCCN(O)C1=O ZINC000895158882 583608200 /nfs/dbraw/zinc/60/82/00/583608200.db2.gz PWRWRJMODWMLRX-SSDOTTSWSA-N 1 2 242.304 0.316 20 30 BCEDLO C#CCC1(O)CCN(c2cc(NC)[nH+]cn2)CC1 ZINC000895160339 583609751 /nfs/dbraw/zinc/60/97/51/583609751.db2.gz GPFFSTYJSFFMRQ-UHFFFAOYSA-N 1 2 246.314 0.873 20 30 BCEDLO C#CCC1(O)CCN(c2cc(NC)nc[nH+]2)CC1 ZINC000895160339 583609753 /nfs/dbraw/zinc/60/97/53/583609753.db2.gz GPFFSTYJSFFMRQ-UHFFFAOYSA-N 1 2 246.314 0.873 20 30 BCEDLO COc1ccc(C[NH2+][C@@H]2CCCN(O)C2=O)o1 ZINC000895191622 583621563 /nfs/dbraw/zinc/62/15/63/583621563.db2.gz BNDOOVCCODWAGM-SECBINFHSA-N 1 2 240.259 0.758 20 30 BCEDLO C=C[C@H](CO)[NH2+]Cc1ncc(C(=O)OC)s1 ZINC000895340051 583654676 /nfs/dbraw/zinc/65/46/76/583654676.db2.gz FYCUURZOFOBFJN-SSDOTTSWSA-N 1 2 242.300 0.566 20 30 BCEDLO C#CC1(O)CC[NH+](Cc2cn(C(C)C)nn2)CC1 ZINC000895384305 583662651 /nfs/dbraw/zinc/66/26/51/583662651.db2.gz JMJWFXRNBZAJOJ-UHFFFAOYSA-N 1 2 248.330 0.819 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H](NCc2csnn2)C1 ZINC000895746732 583716658 /nfs/dbraw/zinc/71/66/58/583716658.db2.gz CHSPNZYAAWOLNR-JTQLQIEISA-N 1 2 236.344 0.725 20 30 BCEDLO C#CC[N@H+]1CCC[C@H](NCc2csnn2)C1 ZINC000895746732 583716660 /nfs/dbraw/zinc/71/66/60/583716660.db2.gz CHSPNZYAAWOLNR-JTQLQIEISA-N 1 2 236.344 0.725 20 30 BCEDLO CC[C@@H](C#N)C(=O)N[C@@H]1CCn2c[nH+]cc21 ZINC000857975580 588926113 /nfs/dbraw/zinc/92/61/13/588926113.db2.gz PIROUSTZXREGIS-DTWKUNHWSA-N 1 2 218.260 0.994 20 30 BCEDLO CC[C@H](C#N)C(=O)N[C@@H]1CCn2c[nH+]cc21 ZINC000857975583 588926314 /nfs/dbraw/zinc/92/63/14/588926314.db2.gz PIROUSTZXREGIS-RKDXNWHRSA-N 1 2 218.260 0.994 20 30 BCEDLO CON=CC(=O)N[C@@H]1CCn2c[nH+]cc21 ZINC000857977626 588926563 /nfs/dbraw/zinc/92/65/63/588926563.db2.gz GHRFSCYOVSEPNC-SSDOTTSWSA-N 1 2 208.221 0.076 20 30 BCEDLO C=CC(C)(C)NC(=O)NC[C@H]1COCC[N@H+]1C ZINC000896002274 583760406 /nfs/dbraw/zinc/76/04/06/583760406.db2.gz GLIVIPNLSXIDSN-JTQLQIEISA-N 1 2 241.335 0.581 20 30 BCEDLO C=CC(C)(C)NC(=O)NC[C@H]1COCC[N@@H+]1C ZINC000896002274 583760407 /nfs/dbraw/zinc/76/04/07/583760407.db2.gz GLIVIPNLSXIDSN-JTQLQIEISA-N 1 2 241.335 0.581 20 30 BCEDLO Cc1cc(NCC[C@@H]2CNC(=O)C2)c(C#N)c[nH+]1 ZINC000896132898 583774754 /nfs/dbraw/zinc/77/47/54/583774754.db2.gz CGJDLBLZDGRYJW-JTQLQIEISA-N 1 2 244.298 0.622 20 30 BCEDLO C[C@@]1(C#N)CN(c2nccn3c[nH+]cc23)CCO1 ZINC000896863431 583842040 /nfs/dbraw/zinc/84/20/40/583842040.db2.gz YLYRJVOOJRKVKZ-GFCCVEGCSA-N 1 2 243.270 0.848 20 30 BCEDLO C[C@]1(C#N)CN(c2nccn3c[nH+]cc23)CCO1 ZINC000896863432 583842109 /nfs/dbraw/zinc/84/21/09/583842109.db2.gz YLYRJVOOJRKVKZ-LBPRGKRZSA-N 1 2 243.270 0.848 20 30 BCEDLO C[N@H+](CCS(C)(=O)=O)[C@H]1CC[C@@H](C#N)C1 ZINC000788017431 583846583 /nfs/dbraw/zinc/84/65/83/583846583.db2.gz PHBLKTAMRFRWFE-ZJUUUORDSA-N 1 2 230.333 0.655 20 30 BCEDLO C[N@@H+](CCS(C)(=O)=O)[C@H]1CC[C@@H](C#N)C1 ZINC000788017431 583846584 /nfs/dbraw/zinc/84/65/84/583846584.db2.gz PHBLKTAMRFRWFE-ZJUUUORDSA-N 1 2 230.333 0.655 20 30 BCEDLO C=CC[C@@H](C)[C@H](C)[NH2+]CC(=O)NOC ZINC000896925889 583857996 /nfs/dbraw/zinc/85/79/96/583857996.db2.gz CQHFEBAIGWPKSL-BDAKNGLRSA-N 1 2 200.282 0.854 20 30 BCEDLO C[N@@H+]1CCC[C@H]1c1cc(C(=O)NCC#N)[nH]n1 ZINC000896995776 583867380 /nfs/dbraw/zinc/86/73/80/583867380.db2.gz IZNZWMMDAWAZHK-JTQLQIEISA-N 1 2 233.275 0.430 20 30 BCEDLO C[N@H+]1CCC[C@H]1c1cc(C(=O)NCC#N)[nH]n1 ZINC000896995776 583867381 /nfs/dbraw/zinc/86/73/81/583867381.db2.gz IZNZWMMDAWAZHK-JTQLQIEISA-N 1 2 233.275 0.430 20 30 BCEDLO C[N@@H+]1CCC[C@H]1c1cc(C(=O)NCC#N)n[nH]1 ZINC000896995776 583867382 /nfs/dbraw/zinc/86/73/82/583867382.db2.gz IZNZWMMDAWAZHK-JTQLQIEISA-N 1 2 233.275 0.430 20 30 BCEDLO C[N@H+]1CCC[C@H]1c1cc(C(=O)NCC#N)n[nH]1 ZINC000896995776 583867383 /nfs/dbraw/zinc/86/73/83/583867383.db2.gz IZNZWMMDAWAZHK-JTQLQIEISA-N 1 2 233.275 0.430 20 30 BCEDLO CC#CC[N@H+](C)Cc1ccc(S(N)(=O)=O)o1 ZINC000897168781 583888303 /nfs/dbraw/zinc/88/83/03/583888303.db2.gz GAQCSTVJJYRNIU-UHFFFAOYSA-N 1 2 242.300 0.382 20 30 BCEDLO CC#CC[N@@H+](C)Cc1ccc(S(N)(=O)=O)o1 ZINC000897168781 583888304 /nfs/dbraw/zinc/88/83/04/583888304.db2.gz GAQCSTVJJYRNIU-UHFFFAOYSA-N 1 2 242.300 0.382 20 30 BCEDLO C#CC1(O)CN(c2nc(C)[nH+]c(C)c2C)C1 ZINC000897341473 583925502 /nfs/dbraw/zinc/92/55/02/583925502.db2.gz FNKYINRENFSXSM-UHFFFAOYSA-N 1 2 217.272 0.586 20 30 BCEDLO C#Cc1ccc(C(=O)N2CC[NH+](C)CC2)nc1 ZINC000728856288 583926315 /nfs/dbraw/zinc/92/63/15/583926315.db2.gz MIYPCVUZYPLBNP-UHFFFAOYSA-N 1 2 229.283 0.451 20 30 BCEDLO C=CCNC(=S)NCC[N@H+]1CCOC[C@H]1C ZINC000729161217 583961746 /nfs/dbraw/zinc/96/17/46/583961746.db2.gz LDKAUORUAHUINB-SNVBAGLBSA-N 1 2 243.376 0.357 20 30 BCEDLO C=CCNC(=S)NCC[N@@H+]1CCOC[C@H]1C ZINC000729161217 583961748 /nfs/dbraw/zinc/96/17/48/583961748.db2.gz LDKAUORUAHUINB-SNVBAGLBSA-N 1 2 243.376 0.357 20 30 BCEDLO C#CC[C@@H](COC)NC(=O)CCc1c[nH+]cn1C ZINC000863804109 583997214 /nfs/dbraw/zinc/99/72/14/583997214.db2.gz LBKVFUFWZLEWER-NSHDSACASA-N 1 2 249.314 0.507 20 30 BCEDLO Cc1c[nH]c(CN2CCO[C@](C)(C#N)C2)[nH+]1 ZINC000897586355 584021885 /nfs/dbraw/zinc/02/18/85/584021885.db2.gz MGTHQLLNVBCSQK-LLVKDONJSA-N 1 2 220.276 0.833 20 30 BCEDLO C#C[C@H](CC)NC(=O)NC[C@H]1COCC[N@@H+]1C ZINC000858394806 588951064 /nfs/dbraw/zinc/95/10/64/588951064.db2.gz ATFXAXNCBKLPPJ-MNOVXSKESA-N 1 2 239.319 0.028 20 30 BCEDLO C#C[C@H](CC)NC(=O)NC[C@H]1COCC[N@H+]1C ZINC000858394806 588951066 /nfs/dbraw/zinc/95/10/66/588951066.db2.gz ATFXAXNCBKLPPJ-MNOVXSKESA-N 1 2 239.319 0.028 20 30 BCEDLO C[C@H]1C[N@H+](Cc2nc(C#N)cs2)C[C@H]1O ZINC000897679209 584037065 /nfs/dbraw/zinc/03/70/65/584037065.db2.gz IPNWTNWNGRCOSG-IONNQARKSA-N 1 2 223.301 0.827 20 30 BCEDLO C[C@H]1C[N@@H+](Cc2nc(C#N)cs2)C[C@H]1O ZINC000897679209 584037067 /nfs/dbraw/zinc/03/70/67/584037067.db2.gz IPNWTNWNGRCOSG-IONNQARKSA-N 1 2 223.301 0.827 20 30 BCEDLO C#CC1(O)C[NH+](Cc2cc(OC)ccc2O)C1 ZINC000898144092 584086555 /nfs/dbraw/zinc/08/65/55/584086555.db2.gz ODRULLALTQCVEM-UHFFFAOYSA-N 1 2 233.267 0.581 20 30 BCEDLO C=C[C@](C)(O)C(=O)N[C@H]1CCC[N@H+](CCF)C1 ZINC000898503202 584141148 /nfs/dbraw/zinc/14/11/48/584141148.db2.gz KUIZYDSWFLGODC-JQWIXIFHSA-N 1 2 244.310 0.474 20 30 BCEDLO C=C[C@](C)(O)C(=O)N[C@H]1CCC[N@@H+](CCF)C1 ZINC000898503202 584141149 /nfs/dbraw/zinc/14/11/49/584141149.db2.gz KUIZYDSWFLGODC-JQWIXIFHSA-N 1 2 244.310 0.474 20 30 BCEDLO C=C[C@@](C)(O)C(=O)N[C@H]1CCC[N@H+](CCF)C1 ZINC000898503201 584141200 /nfs/dbraw/zinc/14/12/00/584141200.db2.gz KUIZYDSWFLGODC-CMPLNLGQSA-N 1 2 244.310 0.474 20 30 BCEDLO C=C[C@@](C)(O)C(=O)N[C@H]1CCC[N@@H+](CCF)C1 ZINC000898503201 584141201 /nfs/dbraw/zinc/14/12/01/584141201.db2.gz KUIZYDSWFLGODC-CMPLNLGQSA-N 1 2 244.310 0.474 20 30 BCEDLO C=C(Cl)CNC(=O)NCc1cn(C)c[nH+]1 ZINC000898629950 584147897 /nfs/dbraw/zinc/14/78/97/584147897.db2.gz YGYGBJKXKLKJIU-UHFFFAOYSA-N 1 2 228.683 0.972 20 30 BCEDLO C=C1CN(C(=O)[C@H]2COCC[N@H+]2CC)C1 ZINC000898699415 584149981 /nfs/dbraw/zinc/14/99/81/584149981.db2.gz KBWMEZUUXKKWAU-SNVBAGLBSA-N 1 2 210.277 0.106 20 30 BCEDLO C=C1CN(C(=O)[C@H]2COCC[N@@H+]2CC)C1 ZINC000898699415 584149983 /nfs/dbraw/zinc/14/99/83/584149983.db2.gz KBWMEZUUXKKWAU-SNVBAGLBSA-N 1 2 210.277 0.106 20 30 BCEDLO C#CCCCC(=O)N[C@H](CO)c1c[nH+]cn1C ZINC000898894865 584165035 /nfs/dbraw/zinc/16/50/35/584165035.db2.gz MODORYUZTCKJKO-SNVBAGLBSA-N 1 2 235.287 0.373 20 30 BCEDLO C=C1CC(C)(C(=O)N[C@@H](CO)c2c[nH+]cn2C)C1 ZINC000898896668 584165263 /nfs/dbraw/zinc/16/52/63/584165263.db2.gz QRXXEIZBHLPEJX-JTQLQIEISA-N 1 2 249.314 0.926 20 30 BCEDLO C=CCNC(=O)/C=C(\C)C[NH+]1CCOCC1 ZINC000899921965 584256798 /nfs/dbraw/zinc/25/67/98/584256798.db2.gz HKPJPTNJQCURNI-PKNBQFBNSA-N 1 2 224.304 0.567 20 30 BCEDLO C#CCNC(=O)/C=C(/C)C[NH+]1CCOCC1 ZINC000899974629 584261149 /nfs/dbraw/zinc/26/11/49/584261149.db2.gz AFMOLAMNLIJFKF-LUAWRHEFSA-N 1 2 222.288 0.014 20 30 BCEDLO N#CCN(CC#N)C(=O)CNc1cccc[nH+]1 ZINC000900463477 584313948 /nfs/dbraw/zinc/31/39/48/584313948.db2.gz DOHCQFSZWAHELG-UHFFFAOYSA-N 1 2 229.243 0.369 20 30 BCEDLO C[C@@H](CC#N)N(C)C(=O)Cc1c[nH+]c[nH]1 ZINC000900568933 584326637 /nfs/dbraw/zinc/32/66/37/584326637.db2.gz ZGEQZNQQLMRPSC-QMMMGPOBSA-N 1 2 206.249 0.713 20 30 BCEDLO C#CCSCCNC(=O)Cc1c[nH]c[nH+]1 ZINC000900794054 584352818 /nfs/dbraw/zinc/35/28/18/584352818.db2.gz CEHRPGOGJOPDTF-UHFFFAOYSA-N 1 2 223.301 0.435 20 30 BCEDLO C#CCSCCNC(=O)Cc1c[nH+]c[nH]1 ZINC000900794054 584352819 /nfs/dbraw/zinc/35/28/19/584352819.db2.gz CEHRPGOGJOPDTF-UHFFFAOYSA-N 1 2 223.301 0.435 20 30 BCEDLO Cc1cc(N2C[C@@H]3COC(=O)[C@@H]3C2)c(C#N)c[nH+]1 ZINC000858851766 588978966 /nfs/dbraw/zinc/97/89/66/588978966.db2.gz HLRNZRWRNGXEAE-GHMZBOCLSA-N 1 2 243.266 0.871 20 30 BCEDLO C#CCCOC(=O)N[C@@H](C)C[NH+]1CCOCC1 ZINC000858902221 588983754 /nfs/dbraw/zinc/98/37/54/588983754.db2.gz CHKSGBODVASFRW-NSHDSACASA-N 1 2 240.303 0.457 20 30 BCEDLO C=C[C@@H]([NH2+]C[C@@H]1C=C[C@H]2C[C@@H]1CO2)C(=O)OC ZINC000901579973 584466819 /nfs/dbraw/zinc/46/68/19/584466819.db2.gz BBCBBGKZMODBQZ-WHOHXGKFSA-N 1 2 237.299 0.895 20 30 BCEDLO C=CC[C@@H](NCc1cn(C)c[nH+]1)C(=O)OC ZINC000901682530 584480537 /nfs/dbraw/zinc/48/05/37/584480537.db2.gz FFVBWSGPDYWTIC-SNVBAGLBSA-N 1 2 223.276 0.627 20 30 BCEDLO C#C[C@H](C)[N@H+](C)CN1C[C@@]2(CCCOC2)C1=O ZINC000902242516 584545546 /nfs/dbraw/zinc/54/55/46/584545546.db2.gz ABLVHMHMUAVTGX-WCQYABFASA-N 1 2 236.315 0.536 20 30 BCEDLO C#C[C@H](C)[N@@H+](C)CN1C[C@@]2(CCCOC2)C1=O ZINC000902242516 584545548 /nfs/dbraw/zinc/54/55/48/584545548.db2.gz ABLVHMHMUAVTGX-WCQYABFASA-N 1 2 236.315 0.536 20 30 BCEDLO CO[C@@H](C)C(N)=[NH+]OCc1cc(C#N)ccn1 ZINC000902717893 584657890 /nfs/dbraw/zinc/65/78/90/584657890.db2.gz WINKMSJKSOJHGS-QMMMGPOBSA-N 1 2 234.259 0.987 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@@H+]1CCC[C@H](F)C1 ZINC000903002787 584716203 /nfs/dbraw/zinc/71/62/03/584716203.db2.gz HHDVWXVEIAABGP-ZJUUUORDSA-N 1 2 212.268 0.558 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@H+]1CCC[C@H](F)C1 ZINC000903002787 584716204 /nfs/dbraw/zinc/71/62/04/584716204.db2.gz HHDVWXVEIAABGP-ZJUUUORDSA-N 1 2 212.268 0.558 20 30 BCEDLO Cc1cc(N=NCc2[nH]cc[nH+]2)ncn1 ZINC000731934777 584931880 /nfs/dbraw/zinc/93/18/80/584931880.db2.gz IDLQBIDIOJCWHK-UHFFFAOYSA-N 1 2 202.221 0.954 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)Nc1ccc[nH]c1=O ZINC000732064668 584933269 /nfs/dbraw/zinc/93/32/69/584933269.db2.gz ABKFQNRMZXABJP-NSHDSACASA-N 1 2 245.282 0.823 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1ccc[nH]c1=O ZINC000732064668 584933270 /nfs/dbraw/zinc/93/32/70/584933270.db2.gz ABKFQNRMZXABJP-NSHDSACASA-N 1 2 245.282 0.823 20 30 BCEDLO CC[C@H]1C[N@H+](CC(=O)NCCC#N)C[C@@H](C)O1 ZINC000732207911 584934856 /nfs/dbraw/zinc/93/48/56/584934856.db2.gz CRDBFGOTIXBQGP-MNOVXSKESA-N 1 2 239.319 0.516 20 30 BCEDLO CC[C@H]1C[N@@H+](CC(=O)NCCC#N)C[C@@H](C)O1 ZINC000732207911 584934857 /nfs/dbraw/zinc/93/48/57/584934857.db2.gz CRDBFGOTIXBQGP-MNOVXSKESA-N 1 2 239.319 0.516 20 30 BCEDLO NC(=[NH+]OCCO)c1ccc(Cl)cc1 ZINC000732527301 584938270 /nfs/dbraw/zinc/93/82/70/584938270.db2.gz RUAKUNDPINKEIS-UHFFFAOYSA-N 1 2 214.652 0.969 20 30 BCEDLO C[C@@H]1C[N@H+](CCOC(=O)C#CC2CC2)CCO1 ZINC000838366051 585054551 /nfs/dbraw/zinc/05/45/51/585054551.db2.gz GUPFLSRNEHXZQU-LLVKDONJSA-N 1 2 237.299 0.664 20 30 BCEDLO C[C@@H]1C[N@@H+](CCOC(=O)C#CC2CC2)CCO1 ZINC000838366051 585054552 /nfs/dbraw/zinc/05/45/52/585054552.db2.gz GUPFLSRNEHXZQU-LLVKDONJSA-N 1 2 237.299 0.664 20 30 BCEDLO CCC[C@H](C)NC(=O)[C@H](C)O[NH+]=C(N)CCO ZINC000121338210 585064255 /nfs/dbraw/zinc/06/42/55/585064255.db2.gz JJHCCWIDXNSAQR-IUCAKERBSA-N 1 2 245.323 0.351 20 30 BCEDLO C=CC[N@@H+](CC(=O)OCC)C[C@@H](O)C1CC1 ZINC000838799981 585068966 /nfs/dbraw/zinc/06/89/66/585068966.db2.gz KGWLZGFQWBNYAR-LLVKDONJSA-N 1 2 227.304 0.808 20 30 BCEDLO C=CC[N@H+](CC(=O)OCC)C[C@@H](O)C1CC1 ZINC000838799981 585068967 /nfs/dbraw/zinc/06/89/67/585068967.db2.gz KGWLZGFQWBNYAR-LLVKDONJSA-N 1 2 227.304 0.808 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1cnn(CC)n1)[C@@H]1CCCO1 ZINC000839014353 585087441 /nfs/dbraw/zinc/08/74/41/585087441.db2.gz BOLGISSMLGIBSD-NEPJUHHUSA-N 1 2 234.303 0.568 20 30 BCEDLO C#CCCC[NH2+][C@](CC)(COC)C(=O)OC ZINC000839111861 585091647 /nfs/dbraw/zinc/09/16/47/585091647.db2.gz HLLOJUFPBHARLH-GFCCVEGCSA-N 1 2 227.304 0.958 20 30 BCEDLO C#CC[C@H]([NH2+][C@@H](C)CCn1cccn1)C(=O)OC ZINC000839168218 585095589 /nfs/dbraw/zinc/09/55/89/585095589.db2.gz IYAVBBXVNHSNJH-RYUDHWBXSA-N 1 2 249.314 0.816 20 30 BCEDLO C#CC[C@@H]([NH2+][C@H]1CCSC1)C(=O)OC ZINC000839167793 585095705 /nfs/dbraw/zinc/09/57/05/585095705.db2.gz GMWOQRQXIYIPIH-DTWKUNHWSA-N 1 2 213.302 0.646 20 30 BCEDLO C#CC[C@H]([NH2+][C@H](C)[C@@H]1CCCOC1)C(=O)OC ZINC000839169327 585095912 /nfs/dbraw/zinc/09/59/12/585095912.db2.gz RLVWMNBOGWXMTJ-UTUOFQBUSA-N 1 2 239.315 0.956 20 30 BCEDLO C#CC[C@H]([NH2+][C@H](C)Cn1cccn1)C(=O)OC ZINC000839169636 585096219 /nfs/dbraw/zinc/09/62/19/585096219.db2.gz UMWJZBAEGHLUEE-MNOVXSKESA-N 1 2 235.287 0.426 20 30 BCEDLO C#CC[C@H]([NH2+][C@H](C)C[C@@H]1CCOC1)C(=O)OC ZINC000839169616 585096235 /nfs/dbraw/zinc/09/62/35/585096235.db2.gz UHIJGFXMVJPJLX-WOPDTQHZSA-N 1 2 239.315 0.956 20 30 BCEDLO C#CCCCNC(=O)[C@H](C)[NH+]1CCN(C)CC1 ZINC000742790595 585131616 /nfs/dbraw/zinc/13/16/16/585131616.db2.gz RLWLDSOPHRWIHS-LBPRGKRZSA-N 1 2 237.347 0.152 20 30 BCEDLO C#CCCNc1[nH+]cnc(-n2cccn2)c1N ZINC000747823298 585184833 /nfs/dbraw/zinc/18/48/33/585184833.db2.gz GYSCENQRLXEUPC-UHFFFAOYSA-N 1 2 228.259 0.680 20 30 BCEDLO CC[N@@H+]1CCO[C@H](C(=O)OCCCC#N)C1 ZINC000748462756 585193223 /nfs/dbraw/zinc/19/32/23/585193223.db2.gz XVQJDCTXZJBVTP-JTQLQIEISA-N 1 2 226.276 0.554 20 30 BCEDLO CC[N@H+]1CCO[C@H](C(=O)OCCCC#N)C1 ZINC000748462756 585193224 /nfs/dbraw/zinc/19/32/24/585193224.db2.gz XVQJDCTXZJBVTP-JTQLQIEISA-N 1 2 226.276 0.554 20 30 BCEDLO C#CCNC(=O)C[N@H+]1CCc2ccc(F)cc2C1 ZINC000749459798 585202545 /nfs/dbraw/zinc/20/25/45/585202545.db2.gz IKSKYGDKXYAPFR-UHFFFAOYSA-N 1 2 246.285 0.933 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1CCc2ccc(F)cc2C1 ZINC000749459798 585202546 /nfs/dbraw/zinc/20/25/46/585202546.db2.gz IKSKYGDKXYAPFR-UHFFFAOYSA-N 1 2 246.285 0.933 20 30 BCEDLO N#CCC[NH+]1CCC(c2nnc[nH]2)CC1 ZINC000751500838 585231498 /nfs/dbraw/zinc/23/14/98/585231498.db2.gz PDDASGVKGUQUJV-UHFFFAOYSA-N 1 2 205.265 0.898 20 30 BCEDLO Cc1cccc(C[N@H+](C)CC(=O)NCCC#N)n1 ZINC000752295797 585244671 /nfs/dbraw/zinc/24/46/71/585244671.db2.gz FTQNPQRVSZQXHP-UHFFFAOYSA-N 1 2 246.314 0.852 20 30 BCEDLO Cc1cccc(C[N@@H+](C)CC(=O)NCCC#N)n1 ZINC000752295797 585244672 /nfs/dbraw/zinc/24/46/72/585244672.db2.gz FTQNPQRVSZQXHP-UHFFFAOYSA-N 1 2 246.314 0.852 20 30 BCEDLO C#CC(=O)N1CC[NH+](Cc2c(C)noc2C)CC1 ZINC000753938978 585272351 /nfs/dbraw/zinc/27/23/51/585272351.db2.gz IGBNECKAAOGCOY-UHFFFAOYSA-N 1 2 247.298 0.569 20 30 BCEDLO C#CC(=O)N1CC[NH+](CCOC(C)C)CC1 ZINC000754060061 585276948 /nfs/dbraw/zinc/27/69/48/585276948.db2.gz NHRFYFLSDLWURV-UHFFFAOYSA-N 1 2 224.304 0.189 20 30 BCEDLO C#CCC[NH2+][C@@H](C(=O)OCC)C1CCOCC1 ZINC000755193569 585295745 /nfs/dbraw/zinc/29/57/45/585295745.db2.gz RHSOUNOAHXLGEZ-GFCCVEGCSA-N 1 2 239.315 0.958 20 30 BCEDLO C=CCNC(=S)NN=Cc1c[nH+]cn1C ZINC000755497059 585300673 /nfs/dbraw/zinc/30/06/73/585300673.db2.gz IDVAWFZZELMSRG-UHFFFAOYSA-N 1 2 223.305 0.404 20 30 BCEDLO COc1ccnc(N=NCc2c[nH+]cn2C)n1 ZINC000755640930 585302960 /nfs/dbraw/zinc/30/29/60/585302960.db2.gz TYDQKZDXRGLNOO-UHFFFAOYSA-N 1 2 232.247 0.665 20 30 BCEDLO C=C[C@H](C)NC(=S)NCC[NH+]1CCOCC1 ZINC000756794662 585323232 /nfs/dbraw/zinc/32/32/32/585323232.db2.gz FFSCGMGJPJRGIX-JTQLQIEISA-N 1 2 243.376 0.357 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)Nc1cnn(C)c1C ZINC000757076647 585327715 /nfs/dbraw/zinc/32/77/15/585327715.db2.gz QYJKTUJZSGZZRS-LBPRGKRZSA-N 1 2 246.314 0.765 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1cnn(C)c1C ZINC000757076647 585327716 /nfs/dbraw/zinc/32/77/16/585327716.db2.gz QYJKTUJZSGZZRS-LBPRGKRZSA-N 1 2 246.314 0.765 20 30 BCEDLO C=C(Cl)C[N@H+]1CCC[C@@H](S(N)(=O)=O)C1 ZINC000839535057 585329455 /nfs/dbraw/zinc/32/94/55/585329455.db2.gz GQCOYSFEMYOMGX-MRVPVSSYSA-N 1 2 238.740 0.492 20 30 BCEDLO C=C(Cl)C[N@@H+]1CCC[C@@H](S(N)(=O)=O)C1 ZINC000839535057 585329456 /nfs/dbraw/zinc/32/94/56/585329456.db2.gz GQCOYSFEMYOMGX-MRVPVSSYSA-N 1 2 238.740 0.492 20 30 BCEDLO C=C[C@@H](C)NC(=O)NCC[N@@H+]1CCO[C@@H](C)C1 ZINC000757194646 585329754 /nfs/dbraw/zinc/32/97/54/585329754.db2.gz CIWOBKVXMOLTNF-MNOVXSKESA-N 1 2 241.335 0.581 20 30 BCEDLO C=C[C@@H](C)NC(=O)NCC[N@H+]1CCO[C@@H](C)C1 ZINC000757194646 585329755 /nfs/dbraw/zinc/32/97/55/585329755.db2.gz CIWOBKVXMOLTNF-MNOVXSKESA-N 1 2 241.335 0.581 20 30 BCEDLO C#C[C@H]([NH2+][C@@H](C)c1nnc(C)[nH]1)[C@H]1CCCO1 ZINC000839564294 585330370 /nfs/dbraw/zinc/33/03/70/585330370.db2.gz PTKHYKFMIBBRGV-INTQDDNPSA-N 1 2 234.303 0.945 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@@H](C)COC)CC1 ZINC000103534957 585335181 /nfs/dbraw/zinc/33/51/81/585335181.db2.gz LEAIKVMWPYSXQQ-NSHDSACASA-N 1 2 224.304 0.046 20 30 BCEDLO C[C@H](C#N)OC(=O)[C@H](C)[NH+]1CCSCC1 ZINC000759808266 585380660 /nfs/dbraw/zinc/38/06/60/585380660.db2.gz FESKLVJTBJPYSB-BDAKNGLRSA-N 1 2 228.317 0.879 20 30 BCEDLO C=CCNC(=S)N1C[C@@H]2[C@H](C1)OCC[N@H+]2C ZINC000760294419 585389619 /nfs/dbraw/zinc/38/96/19/585389619.db2.gz GOAPMGKWDURGOR-ZJUUUORDSA-N 1 2 241.360 0.062 20 30 BCEDLO C=CCNC(=S)N1C[C@@H]2[C@H](C1)OCC[N@@H+]2C ZINC000760294419 585389620 /nfs/dbraw/zinc/38/96/20/585389620.db2.gz GOAPMGKWDURGOR-ZJUUUORDSA-N 1 2 241.360 0.062 20 30 BCEDLO C#CCC[NH+]1CCN(C[C@H](O)C2CC2)CC1 ZINC000760841316 585398985 /nfs/dbraw/zinc/39/89/85/585398985.db2.gz UMSDDLDYDXGRTO-ZDUSSCGKSA-N 1 2 222.332 0.398 20 30 BCEDLO C#CCC[N@@H+]1CCO[C@@H](C(=O)OCC)C1 ZINC000760842737 585399037 /nfs/dbraw/zinc/39/90/37/585399037.db2.gz AFNLJLXBAKMELU-SNVBAGLBSA-N 1 2 211.261 0.274 20 30 BCEDLO C#CCC[N@H+]1CCO[C@@H](C(=O)OCC)C1 ZINC000760842737 585399038 /nfs/dbraw/zinc/39/90/38/585399038.db2.gz AFNLJLXBAKMELU-SNVBAGLBSA-N 1 2 211.261 0.274 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@@H+]1CCN(C)[C@@H](C)C1 ZINC000761074541 585405748 /nfs/dbraw/zinc/40/57/48/585405748.db2.gz XGBJGWNFDQQURN-WDEREUQCSA-N 1 2 225.336 0.313 20 30 BCEDLO C=CCNC(=O)[C@@H](C)[N@H+]1CCN(C)[C@@H](C)C1 ZINC000761074541 585405749 /nfs/dbraw/zinc/40/57/49/585405749.db2.gz XGBJGWNFDQQURN-WDEREUQCSA-N 1 2 225.336 0.313 20 30 BCEDLO C#CCOCC[N@@H+](C)Cc1nccn1C ZINC000761109200 585410365 /nfs/dbraw/zinc/41/03/65/585410365.db2.gz OKTUNFAPPQBPSU-UHFFFAOYSA-N 1 2 207.277 0.502 20 30 BCEDLO C#CCOCC[N@H+](C)Cc1nccn1C ZINC000761109200 585410366 /nfs/dbraw/zinc/41/03/66/585410366.db2.gz OKTUNFAPPQBPSU-UHFFFAOYSA-N 1 2 207.277 0.502 20 30 BCEDLO CC(C)S(=O)(=O)NN=C1C[C@H](C)[N@H+](C)C1 ZINC000761812419 585419310 /nfs/dbraw/zinc/41/93/10/585419310.db2.gz PMFKRWSCVUPUDW-QMMMGPOBSA-N 1 2 233.337 0.394 20 30 BCEDLO CC(C)S(=O)(=O)NN=C1C[C@H](C)[N@@H+](C)C1 ZINC000761812419 585419311 /nfs/dbraw/zinc/41/93/11/585419311.db2.gz PMFKRWSCVUPUDW-QMMMGPOBSA-N 1 2 233.337 0.394 20 30 BCEDLO COCC#CC[N@H+](CCS(C)(=O)=O)C(C)C ZINC000762926785 585439624 /nfs/dbraw/zinc/43/96/24/585439624.db2.gz NUPUWYBLBDQQLI-UHFFFAOYSA-N 1 2 247.360 0.391 20 30 BCEDLO COCC#CC[N@@H+](CCS(C)(=O)=O)C(C)C ZINC000762926785 585439625 /nfs/dbraw/zinc/43/96/25/585439625.db2.gz NUPUWYBLBDQQLI-UHFFFAOYSA-N 1 2 247.360 0.391 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@@H]2C[C@@]23CCOC3)CC1 ZINC000763981024 585458266 /nfs/dbraw/zinc/45/82/66/585458266.db2.gz BYHNQAVKTXZZPG-GXTWGEPZSA-N 1 2 248.326 0.190 20 30 BCEDLO COC(=O)[C@@H](c1ccc(C#N)cc1)[N@H+](C)CCO ZINC000764171079 585460875 /nfs/dbraw/zinc/46/08/75/585460875.db2.gz CJNSPFILFYPJMP-GFCCVEGCSA-N 1 2 248.282 0.696 20 30 BCEDLO COC(=O)[C@@H](c1ccc(C#N)cc1)[N@@H+](C)CCO ZINC000764171079 585460876 /nfs/dbraw/zinc/46/08/76/585460876.db2.gz CJNSPFILFYPJMP-GFCCVEGCSA-N 1 2 248.282 0.696 20 30 BCEDLO COC(=O)[C@H](c1ccc(C#N)cc1)[N@H+](C)CCO ZINC000764171089 585460977 /nfs/dbraw/zinc/46/09/77/585460977.db2.gz CJNSPFILFYPJMP-LBPRGKRZSA-N 1 2 248.282 0.696 20 30 BCEDLO COC(=O)[C@H](c1ccc(C#N)cc1)[N@@H+](C)CCO ZINC000764171089 585460978 /nfs/dbraw/zinc/46/09/78/585460978.db2.gz CJNSPFILFYPJMP-LBPRGKRZSA-N 1 2 248.282 0.696 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NCc1ncoc1C ZINC000765352756 585484298 /nfs/dbraw/zinc/48/42/98/585484298.db2.gz PPHRAWAMRCADFJ-LBPRGKRZSA-N 1 2 247.298 0.697 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NCc1ncoc1C ZINC000765352756 585484299 /nfs/dbraw/zinc/48/42/99/585484299.db2.gz PPHRAWAMRCADFJ-LBPRGKRZSA-N 1 2 247.298 0.697 20 30 BCEDLO CC[N@H+](CCC#N)[C@H]1CCC(=O)NC1=O ZINC000765965637 585494687 /nfs/dbraw/zinc/49/46/87/585494687.db2.gz RDDIMEMAHAIQLR-QMMMGPOBSA-N 1 2 209.249 0.027 20 30 BCEDLO CC[N@@H+](CCC#N)[C@H]1CCC(=O)NC1=O ZINC000765965637 585494688 /nfs/dbraw/zinc/49/46/88/585494688.db2.gz RDDIMEMAHAIQLR-QMMMGPOBSA-N 1 2 209.249 0.027 20 30 BCEDLO C[C@@H]1[C@H](C)OCC[N@@H+]1CC(=O)NCCC#N ZINC000766107399 585497700 /nfs/dbraw/zinc/49/77/00/585497700.db2.gz BUIPWXGTPFWPAD-ZJUUUORDSA-N 1 2 225.292 0.125 20 30 BCEDLO C[C@@H]1[C@H](C)OCC[N@H+]1CC(=O)NCCC#N ZINC000766107399 585497701 /nfs/dbraw/zinc/49/77/01/585497701.db2.gz BUIPWXGTPFWPAD-ZJUUUORDSA-N 1 2 225.292 0.125 20 30 BCEDLO C#CCCCN(CCC#N)CC[NH+]1CCOCC1 ZINC000766901980 585510410 /nfs/dbraw/zinc/51/04/10/585510410.db2.gz BRCUHEBRFRHMEW-UHFFFAOYSA-N 1 2 249.358 0.948 20 30 BCEDLO C#CCCCN1CC[NH+](CC[S@@](C)=O)CC1 ZINC000766922821 585511695 /nfs/dbraw/zinc/51/16/95/585511695.db2.gz YKAIPYFMDDKEDM-MRXNPFEDSA-N 1 2 242.388 0.396 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NCc1cccnn1 ZINC000768023989 585529518 /nfs/dbraw/zinc/52/95/18/585529518.db2.gz NLODDFBUQSSNHD-LBPRGKRZSA-N 1 2 244.298 0.190 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NCc1cccnn1 ZINC000768023989 585529519 /nfs/dbraw/zinc/52/95/19/585529519.db2.gz NLODDFBUQSSNHD-LBPRGKRZSA-N 1 2 244.298 0.190 20 30 BCEDLO C#CC[C@@H]1NC(=O)N(Cc2[nH+]ccn2CC)C1=O ZINC000810002167 585566365 /nfs/dbraw/zinc/56/63/65/585566365.db2.gz RVGYGULOOLPYJE-VIFPVBQESA-N 1 2 246.270 0.347 20 30 BCEDLO C#CCCc1noc(Cn2cc[nH+]c2)n1 ZINC000770874968 585583458 /nfs/dbraw/zinc/58/34/58/585583458.db2.gz HJSKIPJLKGWYLR-UHFFFAOYSA-N 1 2 202.217 0.880 20 30 BCEDLO C#CCCC[N@@H+]1CCN2C(=O)N=NC2C1 ZINC000771813714 585601010 /nfs/dbraw/zinc/60/10/10/585601010.db2.gz WLCHEXULZYGVCF-UHFFFAOYSA-N 1 2 206.249 0.213 20 30 BCEDLO C#CCCC[N@H+]1CCN2C(=O)N=NC2C1 ZINC000771813714 585601011 /nfs/dbraw/zinc/60/10/11/585601011.db2.gz WLCHEXULZYGVCF-UHFFFAOYSA-N 1 2 206.249 0.213 20 30 BCEDLO C#CCCC[N@@H+]1CCn2c(n[nH]c2=O)C1 ZINC000771813714 585601012 /nfs/dbraw/zinc/60/10/12/585601012.db2.gz WLCHEXULZYGVCF-UHFFFAOYSA-N 1 2 206.249 0.213 20 30 BCEDLO C#CCCC[N@H+]1CCn2c(n[nH]c2=O)C1 ZINC000771813714 585601013 /nfs/dbraw/zinc/60/10/13/585601013.db2.gz WLCHEXULZYGVCF-UHFFFAOYSA-N 1 2 206.249 0.213 20 30 BCEDLO C#CCCOC(=O)[C@H]1C[N@H+](CC)CCO1 ZINC000805467894 585619843 /nfs/dbraw/zinc/61/98/43/585619843.db2.gz BXWUKJDUUGENHL-SNVBAGLBSA-N 1 2 211.261 0.274 20 30 BCEDLO C#CCCOC(=O)[C@H]1C[N@@H+](CC)CCO1 ZINC000805467894 585619844 /nfs/dbraw/zinc/61/98/44/585619844.db2.gz BXWUKJDUUGENHL-SNVBAGLBSA-N 1 2 211.261 0.274 20 30 BCEDLO CC#CCCOC(=O)[C@H]1C[N@H+](CC)CCO1 ZINC000805473495 585625809 /nfs/dbraw/zinc/62/58/09/585625809.db2.gz VYDGKHPTUKGHII-LLVKDONJSA-N 1 2 225.288 0.664 20 30 BCEDLO CC#CCCOC(=O)[C@H]1C[N@@H+](CC)CCO1 ZINC000805473495 585625810 /nfs/dbraw/zinc/62/58/10/585625810.db2.gz VYDGKHPTUKGHII-LLVKDONJSA-N 1 2 225.288 0.664 20 30 BCEDLO CC[C@@H](C#N)OC(=O)[C@@H]1C[N@H+](CC)CCO1 ZINC000805473695 585626344 /nfs/dbraw/zinc/62/63/44/585626344.db2.gz XPNYSHOYXXEZAY-UWVGGRQHSA-N 1 2 226.276 0.552 20 30 BCEDLO CC[C@@H](C#N)OC(=O)[C@@H]1C[N@@H+](CC)CCO1 ZINC000805473695 585626345 /nfs/dbraw/zinc/62/63/45/585626345.db2.gz XPNYSHOYXXEZAY-UWVGGRQHSA-N 1 2 226.276 0.552 20 30 BCEDLO COCC#CCO[NH+]=C(N)[C@@H](C)OC ZINC000775684140 585683077 /nfs/dbraw/zinc/68/30/77/585683077.db2.gz XJIDRTVDNXZXFO-MRVPVSSYSA-N 1 2 200.238 0.170 20 30 BCEDLO C#C[C@H]([NH2+]Cc1nnc(CC)[nH]1)[C@@H]1CCCO1 ZINC000775790605 585684742 /nfs/dbraw/zinc/68/47/42/585684742.db2.gz QIZYKWXLKMWLIN-UWVGGRQHSA-N 1 2 234.303 0.638 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1nccc(N)n1)[C@H]1CCCO1 ZINC000775805559 585685652 /nfs/dbraw/zinc/68/56/52/585685652.db2.gz GEEMGCDVRNWPBZ-NXEZZACHSA-N 1 2 232.287 0.329 20 30 BCEDLO Cc1cc[nH+]cc1CCC=NOCC(N)=O ZINC000776727008 585703495 /nfs/dbraw/zinc/70/34/95/585703495.db2.gz XYLZIJFHASWAPC-UHFFFAOYSA-N 1 2 221.260 0.810 20 30 BCEDLO C[C@H]1CC(NC(=O)Cn2cc[nH+]c2)=NO1 ZINC000777435097 585711950 /nfs/dbraw/zinc/71/19/50/585711950.db2.gz CJQGIHQTTVLMSQ-ZETCQYMHSA-N 1 2 208.221 0.122 20 30 BCEDLO C#CCCNC(=O)N[C@H]1CCn2cc[nH+]c2C1 ZINC000777526044 585714154 /nfs/dbraw/zinc/71/41/54/585714154.db2.gz DLGAFFNIERXHFO-JTQLQIEISA-N 1 2 232.287 0.520 20 30 BCEDLO C=CC[N@@H+](C)CN1C[C@@H](c2cncn2C)CC1=O ZINC000777544136 585714872 /nfs/dbraw/zinc/71/48/72/585714872.db2.gz DZNWKTLIIMYWSH-NSHDSACASA-N 1 2 248.330 0.811 20 30 BCEDLO C=CC[N@H+](C)CN1C[C@@H](c2cncn2C)CC1=O ZINC000777544136 585714873 /nfs/dbraw/zinc/71/48/73/585714873.db2.gz DZNWKTLIIMYWSH-NSHDSACASA-N 1 2 248.330 0.811 20 30 BCEDLO C#C[C@@H](C)NC(=O)N[C@H]1CCn2cc[nH+]c2C1 ZINC000777637140 585717542 /nfs/dbraw/zinc/71/75/42/585717542.db2.gz GPUFHHZYYBSTPK-ZJUUUORDSA-N 1 2 232.287 0.519 20 30 BCEDLO COC[C@H](C)N[NH+]=Cc1c(N)ncnc1OC ZINC000777902750 585723314 /nfs/dbraw/zinc/72/33/14/585723314.db2.gz TXDINURXIRVYCR-ZETCQYMHSA-N 1 2 239.279 0.026 20 30 BCEDLO N#CCCNC(=O)CN1CCC[C@@H]1c1[nH]cc[nH+]1 ZINC000778225453 585728584 /nfs/dbraw/zinc/72/85/84/585728584.db2.gz HBVSONMQSDNTAJ-SNVBAGLBSA-N 1 2 247.302 0.576 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+]1CC[C@H](C)[C@@H](F)C1 ZINC000778236636 585728942 /nfs/dbraw/zinc/72/89/42/585728942.db2.gz OMSCDXNWNLBNFF-DCAQKATOSA-N 1 2 226.295 0.804 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+]1CC[C@H](C)[C@@H](F)C1 ZINC000778236636 585728943 /nfs/dbraw/zinc/72/89/43/585728943.db2.gz OMSCDXNWNLBNFF-DCAQKATOSA-N 1 2 226.295 0.804 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@@H]2[C@H]3CCCO[C@H]32)CC1 ZINC000780410632 585778810 /nfs/dbraw/zinc/77/88/10/585778810.db2.gz CVAHGSVXHLGJDO-JHJVBQTASA-N 1 2 248.326 0.189 20 30 BCEDLO C#CCOCCNc1[nH+]cnc2c1cnn2C ZINC000783693336 585840289 /nfs/dbraw/zinc/84/02/89/585840289.db2.gz LUQCAAIVYPNFFH-UHFFFAOYSA-N 1 2 231.259 0.425 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+]1CCC[C@@](C)(C#N)C1 ZINC000784455706 585860504 /nfs/dbraw/zinc/86/05/04/585860504.db2.gz VNMSRCDHAJDRHN-AAEUAGOBSA-N 1 2 233.315 0.750 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+]1CCC[C@@](C)(C#N)C1 ZINC000784455706 585860505 /nfs/dbraw/zinc/86/05/05/585860505.db2.gz VNMSRCDHAJDRHN-AAEUAGOBSA-N 1 2 233.315 0.750 20 30 BCEDLO CC[C@]1(C)C[N@H+](CC(=O)NCCC#N)CCO1 ZINC000785495379 585874413 /nfs/dbraw/zinc/87/44/13/585874413.db2.gz OAIWHHAMMQEQTB-GFCCVEGCSA-N 1 2 239.319 0.517 20 30 BCEDLO CC[C@]1(C)C[N@@H+](CC(=O)NCCC#N)CCO1 ZINC000785495379 585874414 /nfs/dbraw/zinc/87/44/14/585874414.db2.gz OAIWHHAMMQEQTB-GFCCVEGCSA-N 1 2 239.319 0.517 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1ncnn1CC)[C@H]1CCCO1 ZINC000785815802 585881176 /nfs/dbraw/zinc/88/11/76/585881176.db2.gz SIDUREFPPASRQS-GHMZBOCLSA-N 1 2 234.303 0.568 20 30 BCEDLO C#C[C@H]([NH2+]Cc1ncnn1CC)[C@H]1CCCO1 ZINC000785815829 585881312 /nfs/dbraw/zinc/88/13/12/585881312.db2.gz SIDUREFPPASRQS-WDEREUQCSA-N 1 2 234.303 0.568 20 30 BCEDLO C=CCC[N@@H+](C)Cn1nc2cnccn2c1=O ZINC000786102317 585887258 /nfs/dbraw/zinc/88/72/58/585887258.db2.gz MXXLASUQVQIFRY-UHFFFAOYSA-N 1 2 233.275 0.356 20 30 BCEDLO C=CCC[N@H+](C)Cn1nc2cnccn2c1=O ZINC000786102317 585887259 /nfs/dbraw/zinc/88/72/59/585887259.db2.gz MXXLASUQVQIFRY-UHFFFAOYSA-N 1 2 233.275 0.356 20 30 BCEDLO C#CCN(CC)C(=O)[C@H]1CCc2[nH+]ccn2C1 ZINC000786818534 585897632 /nfs/dbraw/zinc/89/76/32/585897632.db2.gz IGTRRAXWACXXFH-NSHDSACASA-N 1 2 231.299 0.927 20 30 BCEDLO C#C[C@H]([NH2+][C@H](C)c1nnnn1C)[C@@H]1CCCO1 ZINC000787301543 585906320 /nfs/dbraw/zinc/90/63/20/585906320.db2.gz BOTMQFLKFGWVFQ-UTLUCORTSA-N 1 2 235.291 0.042 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1ncnn1CCC)[C@@H]1CCCO1 ZINC000790341210 585964039 /nfs/dbraw/zinc/96/40/39/585964039.db2.gz VFDTXAWCVHSWFK-NEPJUHHUSA-N 1 2 248.330 0.959 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1C[C@@H](C2CC2)O[C@@H](C)C1 ZINC000791554713 585983738 /nfs/dbraw/zinc/98/37/38/585983738.db2.gz UOLVQSDGDGVYAQ-JQWIXIFHSA-N 1 2 236.315 0.235 20 30 BCEDLO C#CCNC(=O)C[N@H+]1C[C@@H](C2CC2)O[C@@H](C)C1 ZINC000791554713 585983739 /nfs/dbraw/zinc/98/37/39/585983739.db2.gz UOLVQSDGDGVYAQ-JQWIXIFHSA-N 1 2 236.315 0.235 20 30 BCEDLO C#CC[N@@H+](C)CCCS(=O)(=O)CCOC ZINC000792305046 585999522 /nfs/dbraw/zinc/99/95/22/585999522.db2.gz DEZRKSNCMKGSEE-UHFFFAOYSA-N 1 2 233.333 0.003 20 30 BCEDLO C#CC[N@H+](C)CCCS(=O)(=O)CCOC ZINC000792305046 585999523 /nfs/dbraw/zinc/99/95/23/585999523.db2.gz DEZRKSNCMKGSEE-UHFFFAOYSA-N 1 2 233.333 0.003 20 30 BCEDLO Cn1c[nH+]cc1CN=Nc1ncncc1F ZINC000793199545 586013721 /nfs/dbraw/zinc/01/37/21/586013721.db2.gz RWDYKQNJEHGNIQ-UHFFFAOYSA-N 1 2 220.211 0.795 20 30 BCEDLO C#CCCNC(=O)CCc1c[nH+]cn1C ZINC000793499970 586021109 /nfs/dbraw/zinc/02/11/09/586021109.db2.gz ADVQQNDEFPTQCQ-UHFFFAOYSA-N 1 2 205.261 0.492 20 30 BCEDLO C#C[C@@H](NC(=O)CCc1c[nH+]c[nH]1)[C@@H]1CCCO1 ZINC000793855884 586027961 /nfs/dbraw/zinc/02/79/61/586027961.db2.gz MJFOJYSNTDKVOE-NEPJUHHUSA-N 1 2 247.298 0.639 20 30 BCEDLO C#C[C@@H](NC(=O)CCc1c[nH]c[nH+]1)[C@@H]1CCCO1 ZINC000793855884 586027962 /nfs/dbraw/zinc/02/79/62/586027962.db2.gz MJFOJYSNTDKVOE-NEPJUHHUSA-N 1 2 247.298 0.639 20 30 BCEDLO Cn1c[nH+]c(CN=Nc2ncccn2)c1 ZINC000794488095 586040518 /nfs/dbraw/zinc/04/05/18/586040518.db2.gz CRKMAINAJADCNE-UHFFFAOYSA-N 1 2 202.221 0.656 20 30 BCEDLO Cn1c[nH+]c(CN=Nc2cnn(C)c2)c1 ZINC000794537413 586042667 /nfs/dbraw/zinc/04/26/67/586042667.db2.gz HOYBWLKTERNXDQ-UHFFFAOYSA-N 1 2 204.237 0.600 20 30 BCEDLO Cn1c[nH+]c(CN=Nc2cncnc2)c1 ZINC000794976947 586060917 /nfs/dbraw/zinc/06/09/17/586060917.db2.gz UBUDSJSUDADXGK-UHFFFAOYSA-N 1 2 202.221 0.656 20 30 BCEDLO C=C(C)CCO[NH+]=C(N)CN1CCOCC1 ZINC000795210437 586072195 /nfs/dbraw/zinc/07/21/95/586072195.db2.gz RUOPXBGTWFDNAK-UHFFFAOYSA-N 1 2 227.308 0.783 20 30 BCEDLO CO[C@H]1C[C@@H]([N@H+](C)Cn2cccc(C#N)c2=O)C1 ZINC000795673590 586090779 /nfs/dbraw/zinc/09/07/79/586090779.db2.gz UMZDMZYBCUBLHZ-TXEJJXNPSA-N 1 2 247.298 0.787 20 30 BCEDLO CO[C@H]1C[C@@H]([N@@H+](C)Cn2cccc(C#N)c2=O)C1 ZINC000795673590 586090780 /nfs/dbraw/zinc/09/07/80/586090780.db2.gz UMZDMZYBCUBLHZ-TXEJJXNPSA-N 1 2 247.298 0.787 20 30 BCEDLO CO[C@H](C)C[N@H+](C)Cn1ccc(C)c(C#N)c1=O ZINC000795745542 586091786 /nfs/dbraw/zinc/09/17/86/586091786.db2.gz CPEQWJRMYDFMQW-LLVKDONJSA-N 1 2 249.314 0.953 20 30 BCEDLO CO[C@H](C)C[N@@H+](C)Cn1ccc(C)c(C#N)c1=O ZINC000795745542 586091787 /nfs/dbraw/zinc/09/17/87/586091787.db2.gz CPEQWJRMYDFMQW-LLVKDONJSA-N 1 2 249.314 0.953 20 30 BCEDLO N#C[C@@H]1CN(Cc2c[nH+]c[nH]2)CCN1C1CC1 ZINC000796445070 586103274 /nfs/dbraw/zinc/10/32/74/586103274.db2.gz JJVOGRJGWVUBTG-GFCCVEGCSA-N 1 2 231.303 0.582 20 30 BCEDLO N#C[C@@H]1CN(Cc2c[nH]c[nH+]2)CCN1C1CC1 ZINC000796445070 586103275 /nfs/dbraw/zinc/10/32/75/586103275.db2.gz JJVOGRJGWVUBTG-GFCCVEGCSA-N 1 2 231.303 0.582 20 30 BCEDLO C#CCN(CC#N)C(=O)c1cccc2[nH+]ccn21 ZINC000798804978 586150469 /nfs/dbraw/zinc/15/04/69/586150469.db2.gz TUBOTLHVIUKMOD-UHFFFAOYSA-N 1 2 238.250 0.933 20 30 BCEDLO C=CCN1CC[C@H]([N@H+]2CCN(C)[C@H](C)C2)C1=O ZINC000799148434 586161551 /nfs/dbraw/zinc/16/15/51/586161551.db2.gz SMQGPNJFCCVCBN-NEPJUHHUSA-N 1 2 237.347 0.409 20 30 BCEDLO C=CCN1CC[C@H]([N@@H+]2CCN(C)[C@H](C)C2)C1=O ZINC000799148434 586161554 /nfs/dbraw/zinc/16/15/54/586161554.db2.gz SMQGPNJFCCVCBN-NEPJUHHUSA-N 1 2 237.347 0.409 20 30 BCEDLO C[C@]1(C#N)CCC[N@@H+]([C@@H]2CCC(=O)NC2=O)C1 ZINC000799164215 586163084 /nfs/dbraw/zinc/16/30/84/586163084.db2.gz ZUPFETBMNYGKKC-BXKDBHETSA-N 1 2 235.287 0.417 20 30 BCEDLO C[C@]1(C#N)CCC[N@H+]([C@@H]2CCC(=O)NC2=O)C1 ZINC000799164215 586163085 /nfs/dbraw/zinc/16/30/85/586163085.db2.gz ZUPFETBMNYGKKC-BXKDBHETSA-N 1 2 235.287 0.417 20 30 BCEDLO Cn1cc[nH+]c1NNC1=CC(=O)N2CCC[C@@H]12 ZINC000799487543 586179876 /nfs/dbraw/zinc/17/98/76/586179876.db2.gz SXZGTTSKZULUMA-VIFPVBQESA-N 1 2 233.275 0.583 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CC[C@H](C(=O)OC)[C@@H]1C ZINC000800380239 586211988 /nfs/dbraw/zinc/21/19/88/586211988.db2.gz MRRCPLDPKZKNHL-LPEHRKFASA-N 1 2 241.287 0.597 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CC[C@H](C(=O)OC)[C@@H]1C ZINC000800380239 586211990 /nfs/dbraw/zinc/21/19/90/586211990.db2.gz MRRCPLDPKZKNHL-LPEHRKFASA-N 1 2 241.287 0.597 20 30 BCEDLO CC(=NNCCCO)c1cn(C)c(C)[nH+]1 ZINC000800812778 586231769 /nfs/dbraw/zinc/23/17/69/586231769.db2.gz LWGYZEANNSRYMQ-UHFFFAOYSA-N 1 2 210.281 0.425 20 30 BCEDLO CCN1CC[N@H+](CCO[C@@H](C)C#N)CC1=O ZINC000801941726 586280954 /nfs/dbraw/zinc/28/09/54/586280954.db2.gz VCMRFANFERTYKK-JTQLQIEISA-N 1 2 225.292 0.079 20 30 BCEDLO CCN1CC[N@@H+](CCO[C@@H](C)C#N)CC1=O ZINC000801941726 586280956 /nfs/dbraw/zinc/28/09/56/586280956.db2.gz VCMRFANFERTYKK-JTQLQIEISA-N 1 2 225.292 0.079 20 30 BCEDLO C[C@@H](C#N)OCC[N@@H+]1CC[S@](=O)C[C@H](C)C1 ZINC000801950793 586282162 /nfs/dbraw/zinc/28/21/62/586282162.db2.gz NZAXVOGZGJFHDI-GDLVEWKHSA-N 1 2 244.360 0.615 20 30 BCEDLO C[C@@H](C#N)OCC[N@H+]1CC[S@](=O)C[C@H](C)C1 ZINC000801950793 586282163 /nfs/dbraw/zinc/28/21/63/586282163.db2.gz NZAXVOGZGJFHDI-GDLVEWKHSA-N 1 2 244.360 0.615 20 30 BCEDLO C[C@H](C#N)OCC[NH+]1C[C@@H](C)S(=O)[C@H](C)C1 ZINC000801950620 586282211 /nfs/dbraw/zinc/28/22/11/586282211.db2.gz XNDWUIIMTRFPEC-GMTAPVOTSA-N 1 2 244.360 0.756 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1CC[S@@](=O)C[C@H](C)C1 ZINC000801950795 586282360 /nfs/dbraw/zinc/28/23/60/586282360.db2.gz NZAXVOGZGJFHDI-GLKRBJQHSA-N 1 2 244.360 0.615 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1CC[S@@](=O)C[C@H](C)C1 ZINC000801950795 586282363 /nfs/dbraw/zinc/28/23/63/586282363.db2.gz NZAXVOGZGJFHDI-GLKRBJQHSA-N 1 2 244.360 0.615 20 30 BCEDLO C[C@@H](C#N)OCC[N@@H+]1CCO[C@H](C(F)F)C1 ZINC000801954931 586283594 /nfs/dbraw/zinc/28/35/94/586283594.db2.gz NILWNCXCTCTENZ-IUCAKERBSA-N 1 2 234.246 0.881 20 30 BCEDLO C[C@@H](C#N)OCC[N@H+]1CCO[C@H](C(F)F)C1 ZINC000801954931 586283597 /nfs/dbraw/zinc/28/35/97/586283597.db2.gz NILWNCXCTCTENZ-IUCAKERBSA-N 1 2 234.246 0.881 20 30 BCEDLO C=C(Cl)C[N@@H+](CCO)CCOCCOC ZINC000859512219 589042075 /nfs/dbraw/zinc/04/20/75/589042075.db2.gz QDTVNBHGUNSJOL-UHFFFAOYSA-N 1 2 237.727 0.696 20 30 BCEDLO C=C(Cl)C[N@H+](CCO)CCOCCOC ZINC000859512219 589042076 /nfs/dbraw/zinc/04/20/76/589042076.db2.gz QDTVNBHGUNSJOL-UHFFFAOYSA-N 1 2 237.727 0.696 20 30 BCEDLO C#CCC(CC#C)C(=O)NCc1c[nH+]c[nH]1 ZINC000806896912 586420402 /nfs/dbraw/zinc/42/04/02/586420402.db2.gz CBZKSMQOAAVSJQ-UHFFFAOYSA-N 1 2 215.256 0.689 20 30 BCEDLO C#CCC(CC#C)C(=O)NCc1c[nH]c[nH+]1 ZINC000806896912 586420403 /nfs/dbraw/zinc/42/04/03/586420403.db2.gz CBZKSMQOAAVSJQ-UHFFFAOYSA-N 1 2 215.256 0.689 20 30 BCEDLO C#C[C@H](NC(=O)CCc1[nH]cc[nH+]1)[C@H]1CCCO1 ZINC000807272782 586431451 /nfs/dbraw/zinc/43/14/51/586431451.db2.gz IWRGABXDFDEAJC-WDEREUQCSA-N 1 2 247.298 0.639 20 30 BCEDLO CCOC(=O)[C@@H]1CCCC[N@@H+]1C[C@H](O)CC#N ZINC000809572029 586507160 /nfs/dbraw/zinc/50/71/60/586507160.db2.gz HHXAGRVEDHCGNW-MNOVXSKESA-N 1 2 240.303 0.679 20 30 BCEDLO CCOC(=O)[C@@H]1CCCC[N@H+]1C[C@H](O)CC#N ZINC000809572029 586507161 /nfs/dbraw/zinc/50/71/61/586507161.db2.gz HHXAGRVEDHCGNW-MNOVXSKESA-N 1 2 240.303 0.679 20 30 BCEDLO CON=CC(=O)N[C@H](C)Cn1cc[nH+]c1 ZINC000809605834 586509027 /nfs/dbraw/zinc/50/90/27/586509027.db2.gz PCCNTOJERDNFRL-MRVPVSSYSA-N 1 2 210.237 0.020 20 30 BCEDLO C=CCN1CC[C@@H](O[NH+]=C(N)[C@@H](C)OC)C1=O ZINC000809996861 586529970 /nfs/dbraw/zinc/52/99/70/586529970.db2.gz LWXUUECUQFHGFY-RKDXNWHRSA-N 1 2 241.291 0.307 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)C[C@@](C)(O)C=C)CC1 ZINC000810214248 586536487 /nfs/dbraw/zinc/53/64/87/586536487.db2.gz TXKQPDHYKUVVDL-ZDUSSCGKSA-N 1 2 236.315 0.091 20 30 BCEDLO C=CCCOCC(=O)NCc1c[nH+]cn1C ZINC000811588174 586561603 /nfs/dbraw/zinc/56/16/03/586561603.db2.gz AMJQTSRDTIMSMW-UHFFFAOYSA-N 1 2 223.276 0.629 20 30 BCEDLO Cn1cc(C=[NH+]NC2CCOCC2)c(=O)[nH]1 ZINC000814223887 586618083 /nfs/dbraw/zinc/61/80/83/586618083.db2.gz SXNRHQDFAYPQIG-UHFFFAOYSA-N 1 2 224.264 0.228 20 30 BCEDLO Cn1cc(C=[NH+]N[C@H]2CCCOC2)c(=O)[nH]1 ZINC000814228151 586618373 /nfs/dbraw/zinc/61/83/73/586618373.db2.gz WQLYJMBVHMUXQJ-VIFPVBQESA-N 1 2 224.264 0.228 20 30 BCEDLO Cn1cc(N[NH+]=Cc2cn(C)[nH]c2=O)cn1 ZINC000814227266 586618426 /nfs/dbraw/zinc/61/84/26/586618426.db2.gz FDSGYXYPHMGZSG-UHFFFAOYSA-N 1 2 220.236 0.305 20 30 BCEDLO CCn1ncn(N=C2C[C@@H](C)[N@@H+](C3CC3)C2)c1=O ZINC000814233947 586618932 /nfs/dbraw/zinc/61/89/32/586618932.db2.gz BZZDZUWRHVVMFM-SECBINFHSA-N 1 2 249.318 0.525 20 30 BCEDLO CCn1ncn(N=C2C[C@@H](C)[N@H+](C3CC3)C2)c1=O ZINC000814233947 586618933 /nfs/dbraw/zinc/61/89/33/586618933.db2.gz BZZDZUWRHVVMFM-SECBINFHSA-N 1 2 249.318 0.525 20 30 BCEDLO Cc1cc(=O)[nH]c(N[NH+]=Cc2cnn(C)c2N)n1 ZINC000814681733 586629145 /nfs/dbraw/zinc/62/91/45/586629145.db2.gz ZYHDQPGBCUQAND-UHFFFAOYSA-N 1 2 247.262 0.252 20 30 BCEDLO CC(=NNS(C)(=O)=O)c1ccc(C)[nH+]c1C ZINC000814873269 586641519 /nfs/dbraw/zinc/64/15/19/586641519.db2.gz UNLYXSFFVHWBLD-UHFFFAOYSA-N 1 2 241.316 0.972 20 30 BCEDLO C[C@@H](C#N)CN[NH+]=C1CCCc2nc(N)ncc21 ZINC000814880920 586641906 /nfs/dbraw/zinc/64/19/06/586641906.db2.gz GFLFIDNFAIVDOK-QMMMGPOBSA-N 1 2 244.302 0.848 20 30 BCEDLO CN(C)c1ncc(C=[NH+]Nc2ncn[nH]2)cn1 ZINC000814931804 586653526 /nfs/dbraw/zinc/65/35/26/586653526.db2.gz GAXANWHJHDYYKU-UHFFFAOYSA-N 1 2 232.251 0.107 20 30 BCEDLO C[C@@H](O)CNN=Cc1cccc2[nH+]ccn21 ZINC000814966139 586661518 /nfs/dbraw/zinc/66/15/18/586661518.db2.gz QSJVSMFRJGUTJT-SECBINFHSA-N 1 2 218.260 0.639 20 30 BCEDLO COC(=O)[C@H](C)[N@H+](C)CCOCCC#N ZINC000815105143 586666446 /nfs/dbraw/zinc/66/64/46/586666446.db2.gz FXJMVCVRLYGATI-VIFPVBQESA-N 1 2 214.265 0.410 20 30 BCEDLO COC(=O)[C@H](C)[N@@H+](C)CCOCCC#N ZINC000815105143 586666448 /nfs/dbraw/zinc/66/64/48/586666448.db2.gz FXJMVCVRLYGATI-VIFPVBQESA-N 1 2 214.265 0.410 20 30 BCEDLO C[C@H]1CN(C)C(=O)C[N@@H+]1CCOCCC#N ZINC000815098207 586666853 /nfs/dbraw/zinc/66/68/53/586666853.db2.gz DGDPPQVSZXRZTI-JTQLQIEISA-N 1 2 225.292 0.079 20 30 BCEDLO C[C@H]1CN(C)C(=O)C[N@H+]1CCOCCC#N ZINC000815098207 586666855 /nfs/dbraw/zinc/66/68/55/586666855.db2.gz DGDPPQVSZXRZTI-JTQLQIEISA-N 1 2 225.292 0.079 20 30 BCEDLO C[N@H+](CCOCCC#N)[C@H]1CC(C)(C)OC1=O ZINC000815120634 586667102 /nfs/dbraw/zinc/66/71/02/586667102.db2.gz LGMYCXOHGBAMIL-JTQLQIEISA-N 1 2 240.303 0.943 20 30 BCEDLO C[N@@H+](CCOCCC#N)[C@H]1CC(C)(C)OC1=O ZINC000815120634 586667104 /nfs/dbraw/zinc/66/71/04/586667104.db2.gz LGMYCXOHGBAMIL-JTQLQIEISA-N 1 2 240.303 0.943 20 30 BCEDLO C#CCNC(=O)CC[N@@H+]1CCO[C@H](C(F)F)C1 ZINC000815111632 586667363 /nfs/dbraw/zinc/66/73/63/586667363.db2.gz DHJBMNYNRPZGPP-VIFPVBQESA-N 1 2 246.257 0.092 20 30 BCEDLO C#CCNC(=O)CC[N@H+]1CCO[C@H](C(F)F)C1 ZINC000815111632 586667364 /nfs/dbraw/zinc/66/73/64/586667364.db2.gz DHJBMNYNRPZGPP-VIFPVBQESA-N 1 2 246.257 0.092 20 30 BCEDLO CC#CC[N@H+](C)CC(=O)N1CCO[C@H](C)C1 ZINC000815280437 586676837 /nfs/dbraw/zinc/67/68/37/586676837.db2.gz AJGZPHJSTCLJSW-LLVKDONJSA-N 1 2 224.304 0.189 20 30 BCEDLO CC#CC[N@@H+](C)CC(=O)N1CCO[C@H](C)C1 ZINC000815280437 586676838 /nfs/dbraw/zinc/67/68/38/586676838.db2.gz AJGZPHJSTCLJSW-LLVKDONJSA-N 1 2 224.304 0.189 20 30 BCEDLO CC#CC[N@@H+](C)CCCS(=O)(=O)CCOC ZINC000815286729 586677489 /nfs/dbraw/zinc/67/74/89/586677489.db2.gz NZIFHSZTDRUJLB-UHFFFAOYSA-N 1 2 247.360 0.393 20 30 BCEDLO CC#CC[N@H+](C)CCCS(=O)(=O)CCOC ZINC000815286729 586677490 /nfs/dbraw/zinc/67/74/90/586677490.db2.gz NZIFHSZTDRUJLB-UHFFFAOYSA-N 1 2 247.360 0.393 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)[C@@]2(C)CC2(F)F)CC1 ZINC000817534670 586810160 /nfs/dbraw/zinc/81/01/60/586810160.db2.gz ZVTHRIYIAKADNH-LLVKDONJSA-N 1 2 242.269 0.809 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@@H+]1CCO[C@@H](CCF)C1 ZINC000859904087 589069703 /nfs/dbraw/zinc/06/97/03/589069703.db2.gz VMXMCPWIPZTSBQ-MNOVXSKESA-N 1 2 242.294 0.185 20 30 BCEDLO C#CCNC(=O)[C@@H](C)[N@H+]1CCO[C@@H](CCF)C1 ZINC000859904087 589069705 /nfs/dbraw/zinc/06/97/05/589069705.db2.gz VMXMCPWIPZTSBQ-MNOVXSKESA-N 1 2 242.294 0.185 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NCC(C)(F)F ZINC000818256698 586882210 /nfs/dbraw/zinc/88/22/10/586882210.db2.gz DXLGAPWHYGUPPI-VIFPVBQESA-N 1 2 230.258 0.855 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NCC(C)(F)F ZINC000818256698 586882212 /nfs/dbraw/zinc/88/22/12/586882212.db2.gz DXLGAPWHYGUPPI-VIFPVBQESA-N 1 2 230.258 0.855 20 30 BCEDLO C[N@H+](CCC#N)C[C@H](O)CNOC1CCCC1 ZINC000819207317 586938654 /nfs/dbraw/zinc/93/86/54/586938654.db2.gz KGWGZRDMNXKRKG-LLVKDONJSA-N 1 2 241.335 0.657 20 30 BCEDLO C[N@@H+](CCC#N)C[C@H](O)CNOC1CCCC1 ZINC000819207317 586938655 /nfs/dbraw/zinc/93/86/55/586938655.db2.gz KGWGZRDMNXKRKG-LLVKDONJSA-N 1 2 241.335 0.657 20 30 BCEDLO C[N@H+](CCC#N)C[C@@H](O)CNOC1CCC1 ZINC000819343815 586953535 /nfs/dbraw/zinc/95/35/35/586953535.db2.gz RCUGSBOGGOXGHA-JTQLQIEISA-N 1 2 227.308 0.266 20 30 BCEDLO C[N@@H+](CCC#N)C[C@@H](O)CNOC1CCC1 ZINC000819343815 586953537 /nfs/dbraw/zinc/95/35/37/586953537.db2.gz RCUGSBOGGOXGHA-JTQLQIEISA-N 1 2 227.308 0.266 20 30 BCEDLO C[N@H+](CCC#N)C[C@H](O)CNOC1CCC1 ZINC000819343816 586953753 /nfs/dbraw/zinc/95/37/53/586953753.db2.gz RCUGSBOGGOXGHA-SNVBAGLBSA-N 1 2 227.308 0.266 20 30 BCEDLO C[N@@H+](CCC#N)C[C@H](O)CNOC1CCC1 ZINC000819343816 586953755 /nfs/dbraw/zinc/95/37/55/586953755.db2.gz RCUGSBOGGOXGHA-SNVBAGLBSA-N 1 2 227.308 0.266 20 30 BCEDLO CC(C)n1c[nH+]cc1C=NN[C@@H](C)CO ZINC000819808854 586996554 /nfs/dbraw/zinc/99/65/54/586996554.db2.gz WEJLPICCTMCXBL-VIFPVBQESA-N 1 2 210.281 0.768 20 30 BCEDLO C#CCN(CC#C)C(=O)Cc1[nH]cc(CC)[nH+]1 ZINC000820457467 587050032 /nfs/dbraw/zinc/05/00/32/587050032.db2.gz KYHXNEZHJXITBZ-UHFFFAOYSA-N 1 2 229.283 0.610 20 30 BCEDLO C[C@@H]1CC(NC(=O)[C@@H]2C[C@H]2c2c[nH+]c[nH]2)=NO1 ZINC000821395521 587116731 /nfs/dbraw/zinc/11/67/31/587116731.db2.gz WVEDMJHNEBLBFT-BWZBUEFSSA-N 1 2 234.259 0.752 20 30 BCEDLO C[C@@H]1CC(NC(=O)[C@@H]2C[C@H]2c2c[nH]c[nH+]2)=NO1 ZINC000821395521 587116732 /nfs/dbraw/zinc/11/67/32/587116732.db2.gz WVEDMJHNEBLBFT-BWZBUEFSSA-N 1 2 234.259 0.752 20 30 BCEDLO C=CCC[C@@H](CO)NC(=O)/C=C\c1cn(C)c[nH+]1 ZINC000821969744 587148507 /nfs/dbraw/zinc/14/85/07/587148507.db2.gz CINBMEVNYHLVID-DGMVEKRQSA-N 1 2 249.314 0.877 20 30 BCEDLO C#C[C@@H](C)N(C)C(=O)Cc1[nH]cc(CC)[nH+]1 ZINC000822472993 587170258 /nfs/dbraw/zinc/17/02/58/587170258.db2.gz PZNBHUJSDCZJAD-SECBINFHSA-N 1 2 219.288 0.995 20 30 BCEDLO C#CCN(CC#N)C(=O)[C@@H]1C[C@H]1c1c[nH+]c[nH]1 ZINC000822679232 587180729 /nfs/dbraw/zinc/18/07/29/587180729.db2.gz FGHYVUILIGORAP-NXEZZACHSA-N 1 2 228.255 0.499 20 30 BCEDLO C#CCN(CC#N)C(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1 ZINC000822679232 587180730 /nfs/dbraw/zinc/18/07/30/587180730.db2.gz FGHYVUILIGORAP-NXEZZACHSA-N 1 2 228.255 0.499 20 30 BCEDLO C#CCC[C@H](O)CNC(=O)Cc1[nH]cc(CC)[nH+]1 ZINC000822680536 587181005 /nfs/dbraw/zinc/18/10/05/587181005.db2.gz SIQNRNQRPZDKED-NSHDSACASA-N 1 2 249.314 0.405 20 30 BCEDLO C#C[C@H](CO)NC(=O)[C@H](CC(C)C)n1cc[nH+]c1 ZINC000823316350 587216272 /nfs/dbraw/zinc/21/62/72/587216272.db2.gz WKAQIMHEIMDHBW-NEPJUHHUSA-N 1 2 249.314 0.581 20 30 BCEDLO C#CCN(CC)C(=O)[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000823415033 587220612 /nfs/dbraw/zinc/22/06/12/587220612.db2.gz OOOWJXDNOJZZSH-SNVBAGLBSA-N 1 2 231.299 0.996 20 30 BCEDLO C#CCN(CC)C(=O)[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000823415033 587220614 /nfs/dbraw/zinc/22/06/14/587220614.db2.gz OOOWJXDNOJZZSH-SNVBAGLBSA-N 1 2 231.299 0.996 20 30 BCEDLO C#CCN(CC)C(=O)[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000823415032 587220763 /nfs/dbraw/zinc/22/07/63/587220763.db2.gz OOOWJXDNOJZZSH-JTQLQIEISA-N 1 2 231.299 0.996 20 30 BCEDLO C#CCN(CC)C(=O)[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000823415032 587220765 /nfs/dbraw/zinc/22/07/65/587220765.db2.gz OOOWJXDNOJZZSH-JTQLQIEISA-N 1 2 231.299 0.996 20 30 BCEDLO CC#CC[C@@H](CO)NC(=O)/C=C/c1cn(C)c[nH+]1 ZINC000823728544 587238336 /nfs/dbraw/zinc/23/83/36/587238336.db2.gz OJWGEAYTOJDNPY-SYTKJHMZSA-N 1 2 247.298 0.324 20 30 BCEDLO C#CCO[C@@H](C)C(=O)N[C@H]1CCc2c[nH+]cn2C1 ZINC000824116467 587256343 /nfs/dbraw/zinc/25/63/43/587256343.db2.gz LCAPACBZAARHHB-QWRGUYRKSA-N 1 2 247.298 0.352 20 30 BCEDLO Cc1[nH]nc(NC(=O)C[NH+]2CCCC2)c1C#N ZINC000824816763 587288670 /nfs/dbraw/zinc/28/86/70/587288670.db2.gz FCGAWVPKSMZOMI-UHFFFAOYSA-N 1 2 233.275 0.624 20 30 BCEDLO C#CC1CCN(C(=O)NCCn2cc[nH+]c2)CC1 ZINC000825583472 587326270 /nfs/dbraw/zinc/32/62/70/587326270.db2.gz PHBBEETUSIZMSM-UHFFFAOYSA-N 1 2 246.314 0.938 20 30 BCEDLO CC(C)C#CC(=O)NCC[N@@H+]1CCOC[C@@H]1C ZINC000826135212 587351386 /nfs/dbraw/zinc/35/13/86/587351386.db2.gz CBFAMNDIIJTGMY-LBPRGKRZSA-N 1 2 238.331 0.483 20 30 BCEDLO CC(C)C#CC(=O)NCC[N@H+]1CCOC[C@@H]1C ZINC000826135212 587351387 /nfs/dbraw/zinc/35/13/87/587351387.db2.gz CBFAMNDIIJTGMY-LBPRGKRZSA-N 1 2 238.331 0.483 20 30 BCEDLO CC(C)[C@@H](C#N)NC(=O)Cc1[nH]cc[nH+]1 ZINC000826926693 587365952 /nfs/dbraw/zinc/36/59/52/587365952.db2.gz KPSRXIFKURIDDL-MRVPVSSYSA-N 1 2 206.249 0.617 20 30 BCEDLO C#CC[C@@H](COC)NC(=O)/C=C/c1cn(C)c[nH+]1 ZINC000827724026 587399359 /nfs/dbraw/zinc/39/93/59/587399359.db2.gz WPCBQNKAQPTNLD-SYTKJHMZSA-N 1 2 247.298 0.588 20 30 BCEDLO C#CC[C@@H](COC)NC(=O)/C=C\c1cn(C)c[nH+]1 ZINC000827724024 587399452 /nfs/dbraw/zinc/39/94/52/587399452.db2.gz WPCBQNKAQPTNLD-DGMVEKRQSA-N 1 2 247.298 0.588 20 30 BCEDLO C=C(C)C[C@H](CO)NC(=O)/C=C/c1cn(C)c[nH+]1 ZINC000829529407 587502397 /nfs/dbraw/zinc/50/23/97/587502397.db2.gz DFUKQHNFHZVMQX-ZYOFXKKJSA-N 1 2 249.314 0.877 20 30 BCEDLO CC(C)CCNC(=O)[C@@H](C)O[NH+]=C(N)CCO ZINC000121388959 587530760 /nfs/dbraw/zinc/53/07/60/587530760.db2.gz BPYCEKJUIGNIAU-SECBINFHSA-N 1 2 245.323 0.208 20 30 BCEDLO Cc1nonc1C[N@@H+]1CC[C@@](O)(CC#N)C1 ZINC000829992137 587531266 /nfs/dbraw/zinc/53/12/66/587531266.db2.gz SHNZAQDHOCZRLU-JTQLQIEISA-N 1 2 222.248 0.229 20 30 BCEDLO Cc1nonc1C[N@H+]1CC[C@@](O)(CC#N)C1 ZINC000829992137 587531268 /nfs/dbraw/zinc/53/12/68/587531268.db2.gz SHNZAQDHOCZRLU-JTQLQIEISA-N 1 2 222.248 0.229 20 30 BCEDLO C=C(Cl)C[N@H+]1C[C@@H](O)C[C@H](C(=O)OC)C1 ZINC000830896204 587576209 /nfs/dbraw/zinc/57/62/09/587576209.db2.gz HOJHLRMQGNKCDW-IUCAKERBSA-N 1 2 233.695 0.595 20 30 BCEDLO C=C(Cl)C[N@@H+]1C[C@@H](O)C[C@H](C(=O)OC)C1 ZINC000830896204 587576211 /nfs/dbraw/zinc/57/62/11/587576211.db2.gz HOJHLRMQGNKCDW-IUCAKERBSA-N 1 2 233.695 0.595 20 30 BCEDLO CC#CCNC(=O)/C=C\C[NH+]1CCOCC1 ZINC000867074205 587634662 /nfs/dbraw/zinc/63/46/62/587634662.db2.gz PROBBISHAWLART-PLNGDYQASA-N 1 2 222.288 0.014 20 30 BCEDLO C=CCOCCNC(=O)Cc1[nH]cc[nH+]1 ZINC000831906957 587636231 /nfs/dbraw/zinc/63/62/31/587636231.db2.gz MTNSTYAMPQCKMQ-UHFFFAOYSA-N 1 2 209.249 0.271 20 30 BCEDLO CC[C@@H](CC#N)NC(=O)Cc1[nH]cc[nH+]1 ZINC000832211572 587650725 /nfs/dbraw/zinc/65/07/25/587650725.db2.gz CLEDSOQTGZTTBH-QMMMGPOBSA-N 1 2 206.249 0.761 20 30 BCEDLO CC#CCCON=C(N)C[NH+]1CCSCC1 ZINC000121436490 587816679 /nfs/dbraw/zinc/81/66/79/587816679.db2.gz LRKPIMRTFUEFCX-UHFFFAOYSA-N 1 2 241.360 0.737 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)CCC=C)CC1 ZINC000102491099 587835416 /nfs/dbraw/zinc/83/54/16/587835416.db2.gz WDNZIUOSYUBPGC-UHFFFAOYSA-N 1 2 206.289 0.730 20 30 BCEDLO C=C(C)CN(C)C(=O)[C@@H](O)c1c[nH+]c[nH]1 ZINC000867255193 587949210 /nfs/dbraw/zinc/94/92/10/587949210.db2.gz ZYUKHQJMDCVTMM-VIFPVBQESA-N 1 2 209.249 0.478 20 30 BCEDLO CCn1c[nH+]cc1C=NNCC(C)(C)CO ZINC000841636591 587963671 /nfs/dbraw/zinc/96/36/71/587963671.db2.gz MHHOCQYPACALAH-UHFFFAOYSA-N 1 2 224.308 0.845 20 30 BCEDLO C=CCOCCO[NH+]=C(N)[C@H]1CCCO1 ZINC000842047618 587992692 /nfs/dbraw/zinc/99/26/92/587992692.db2.gz QDQUSJFPKKZVSE-SECBINFHSA-N 1 2 214.265 0.866 20 30 BCEDLO CC#CCO[NH+]=C(N)COC[C@@H]1CCCO1 ZINC000842657021 588050363 /nfs/dbraw/zinc/05/03/63/588050363.db2.gz QVBAHGFGLIBEGM-JTQLQIEISA-N 1 2 226.276 0.704 20 30 BCEDLO C#C[C@@H](C)NC(=O)[C@H]1CCc2c[nH+]cn2C1 ZINC000844137826 588170296 /nfs/dbraw/zinc/17/02/96/588170296.db2.gz AUPOOGMYWZARSW-ZJUUUORDSA-N 1 2 217.272 0.583 20 30 BCEDLO C=C[C@@H](C)ONC(=O)NCCn1cc[nH+]c1 ZINC000844281330 588179995 /nfs/dbraw/zinc/17/99/95/588179995.db2.gz MIJXLWPBCMPSPJ-SECBINFHSA-N 1 2 224.264 0.688 20 30 BCEDLO C[N@H+](CCC#N)C[C@H]1CN(C2CC2)C(=O)O1 ZINC000844305929 588183153 /nfs/dbraw/zinc/18/31/53/588183153.db2.gz IXINDDKPYSBFOZ-JTQLQIEISA-N 1 2 223.276 0.815 20 30 BCEDLO C[N@@H+](CCC#N)C[C@H]1CN(C2CC2)C(=O)O1 ZINC000844305929 588183154 /nfs/dbraw/zinc/18/31/54/588183154.db2.gz IXINDDKPYSBFOZ-JTQLQIEISA-N 1 2 223.276 0.815 20 30 BCEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)c1ncccn1 ZINC000844528787 588200587 /nfs/dbraw/zinc/20/05/87/588200587.db2.gz LLRNZWPIJVMPEM-LLVKDONJSA-N 1 2 233.275 0.050 20 30 BCEDLO COC/C(C)=C/C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000844526528 588200816 /nfs/dbraw/zinc/20/08/16/588200816.db2.gz GHQZGEVZWXDHBI-GCZGVDRJSA-N 1 2 239.319 0.539 20 30 BCEDLO C#C[C@@H](C)NC(=O)C[C@H](C)n1cc[nH+]c1 ZINC000844563033 588202834 /nfs/dbraw/zinc/20/28/34/588202834.db2.gz VDBSERYJRYRGDK-ZJUUUORDSA-N 1 2 205.261 0.972 20 30 BCEDLO C[C@@]1(C#N)CCCN(C(=O)[C@H](O)c2c[nH+]c[nH]2)C1 ZINC000867363198 588213157 /nfs/dbraw/zinc/21/31/57/588213157.db2.gz MDWMDJPZYIERIH-PWSUYJOCSA-N 1 2 248.286 0.595 20 30 BCEDLO C#CC[NH+]1CCN(Cc2nccn2CC)CC1 ZINC000105818904 588224487 /nfs/dbraw/zinc/22/44/87/588224487.db2.gz CTKAGZYXHUNQFE-UHFFFAOYSA-N 1 2 232.331 0.654 20 30 BCEDLO C[C@H](CC(=O)OCC1(C#N)COC1)n1cc[nH+]c1 ZINC000845572363 588233658 /nfs/dbraw/zinc/23/36/58/588233658.db2.gz QEYAMKNHBNCEHY-SNVBAGLBSA-N 1 2 249.270 0.918 20 30 BCEDLO C=C[C@@H](C)ONC(=O)N1CCn2c[nH+]cc2C1 ZINC000845617693 588236815 /nfs/dbraw/zinc/23/68/15/588236815.db2.gz GGGROIVBBSFIIB-SECBINFHSA-N 1 2 236.275 0.914 20 30 BCEDLO C=C[C@H](C)ONC(=O)NCc1c[nH+]cn1C ZINC000845619875 588236902 /nfs/dbraw/zinc/23/69/02/588236902.db2.gz NNKKGKKTQKFUOZ-QMMMGPOBSA-N 1 2 224.264 0.725 20 30 BCEDLO C=C[C@@H](C)ONC(=O)NCCc1cn(C)c[nH+]1 ZINC000845620223 588236979 /nfs/dbraw/zinc/23/69/79/588236979.db2.gz PXPVPMFZMORBEY-SECBINFHSA-N 1 2 238.291 0.768 20 30 BCEDLO C=C[C@H](C)ONC(=O)NCc1[nH+]ccn1C ZINC000845634814 588238819 /nfs/dbraw/zinc/23/88/19/588238819.db2.gz BYIAMQIBIOGRFT-QMMMGPOBSA-N 1 2 224.264 0.725 20 30 BCEDLO C#C[C@H](C)NC(=O)Cc1cn2c([nH+]1)CCCC2 ZINC000845955639 588251794 /nfs/dbraw/zinc/25/17/94/588251794.db2.gz FCMQSVVGSPJEDR-JTQLQIEISA-N 1 2 231.299 0.900 20 30 BCEDLO C#CCN(C(=O)/C=C\C[NH+]1CCOCC1)C1CC1 ZINC000867426111 588267505 /nfs/dbraw/zinc/26/75/05/588267505.db2.gz PWOGXKJKSXJHEN-ARJAWSKDSA-N 1 2 248.326 0.499 20 30 BCEDLO C=CC[N@@H+](CC(=O)OCC)C[C@@H](O)CC ZINC000106383973 588269454 /nfs/dbraw/zinc/26/94/54/588269454.db2.gz GJLSVCIKYWQWOZ-JTQLQIEISA-N 1 2 215.293 0.808 20 30 BCEDLO C=CC[N@H+](CC(=O)OCC)C[C@@H](O)CC ZINC000106383973 588269455 /nfs/dbraw/zinc/26/94/55/588269455.db2.gz GJLSVCIKYWQWOZ-JTQLQIEISA-N 1 2 215.293 0.808 20 30 BCEDLO C=C(C)CONC(=O)CCc1c[nH+]c[nH]1 ZINC000846535283 588271159 /nfs/dbraw/zinc/27/11/59/588271159.db2.gz WFBGCXMMVDPSSV-UHFFFAOYSA-N 1 2 209.249 0.966 20 30 BCEDLO C=C(C)CONC(=O)CCc1c[nH]c[nH+]1 ZINC000846535283 588271160 /nfs/dbraw/zinc/27/11/60/588271160.db2.gz WFBGCXMMVDPSSV-UHFFFAOYSA-N 1 2 209.249 0.966 20 30 BCEDLO C=C[C@@H](C)ONC(=O)[C@H](C)C[NH+]1CCOCC1 ZINC000846546560 588274157 /nfs/dbraw/zinc/27/41/57/588274157.db2.gz CZHWDNJQGJZICJ-GHMZBOCLSA-N 1 2 242.319 0.577 20 30 BCEDLO C=C[C@H](C)ONC(=O)[C@H](C)C[NH+]1CCOCC1 ZINC000846546561 588274247 /nfs/dbraw/zinc/27/42/47/588274247.db2.gz CZHWDNJQGJZICJ-MNOVXSKESA-N 1 2 242.319 0.577 20 30 BCEDLO C#C[C@@H]1CCC[N@@H+](Cc2nnc(C)[nH]2)C1 ZINC000847019037 588301619 /nfs/dbraw/zinc/30/16/19/588301619.db2.gz NUMHHUXTLSQUOD-SNVBAGLBSA-N 1 2 204.277 0.958 20 30 BCEDLO C#C[C@@H]1CCC[N@H+](Cc2nnc(C)[nH]2)C1 ZINC000847019037 588301620 /nfs/dbraw/zinc/30/16/20/588301620.db2.gz NUMHHUXTLSQUOD-SNVBAGLBSA-N 1 2 204.277 0.958 20 30 BCEDLO C#C[C@H]1CCC[N@@H+](Cc2nnc(C)[nH]2)C1 ZINC000847019035 588301955 /nfs/dbraw/zinc/30/19/55/588301955.db2.gz NUMHHUXTLSQUOD-JTQLQIEISA-N 1 2 204.277 0.958 20 30 BCEDLO C#C[C@H]1CCC[N@H+](Cc2nnc(C)[nH]2)C1 ZINC000847019035 588301956 /nfs/dbraw/zinc/30/19/56/588301956.db2.gz NUMHHUXTLSQUOD-JTQLQIEISA-N 1 2 204.277 0.958 20 30 BCEDLO C#C[C@H]1CCC[N@@H+](Cc2ncnn2C)C1 ZINC000847025268 588303878 /nfs/dbraw/zinc/30/38/78/588303878.db2.gz NJXVLAJECSTTLH-JTQLQIEISA-N 1 2 204.277 0.660 20 30 BCEDLO C#C[C@H]1CCC[N@H+](Cc2ncnn2C)C1 ZINC000847025268 588303879 /nfs/dbraw/zinc/30/38/79/588303879.db2.gz NJXVLAJECSTTLH-JTQLQIEISA-N 1 2 204.277 0.660 20 30 BCEDLO C#CCN(CC#N)C(=O)[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000847176146 588308748 /nfs/dbraw/zinc/30/87/48/588308748.db2.gz ARXZTINWVGVGEY-SNVBAGLBSA-N 1 2 242.282 0.500 20 30 BCEDLO C#CCN(CC#N)C(=O)[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000847176146 588308749 /nfs/dbraw/zinc/30/87/49/588308749.db2.gz ARXZTINWVGVGEY-SNVBAGLBSA-N 1 2 242.282 0.500 20 30 BCEDLO C#CCN(CC#N)C(=O)[C@H]1CCc2c[nH+]cn2C1 ZINC000847177963 588308776 /nfs/dbraw/zinc/30/87/76/588308776.db2.gz NIQYBZGNMMMQHH-NSHDSACASA-N 1 2 242.282 0.431 20 30 BCEDLO C[C@@H](Cc1c[nH+]c[nH]1)C(=O)NC1=NO[C@@H](C)C1 ZINC000847624483 588319385 /nfs/dbraw/zinc/31/93/85/588319385.db2.gz RKQWFQQSABCJJX-YUMQZZPRSA-N 1 2 236.275 0.827 20 30 BCEDLO C[C@@H](Cc1c[nH]c[nH+]1)C(=O)NC1=NO[C@@H](C)C1 ZINC000847624483 588319387 /nfs/dbraw/zinc/31/93/87/588319387.db2.gz RKQWFQQSABCJJX-YUMQZZPRSA-N 1 2 236.275 0.827 20 30 BCEDLO C[C@@H](Cc1c[nH+]c[nH]1)C(=O)NC1=NO[C@H](C)C1 ZINC000847624481 588319564 /nfs/dbraw/zinc/31/95/64/588319564.db2.gz RKQWFQQSABCJJX-JGVFFNPUSA-N 1 2 236.275 0.827 20 30 BCEDLO C[C@@H](Cc1c[nH]c[nH+]1)C(=O)NC1=NO[C@H](C)C1 ZINC000847624481 588319566 /nfs/dbraw/zinc/31/95/66/588319566.db2.gz RKQWFQQSABCJJX-JGVFFNPUSA-N 1 2 236.275 0.827 20 30 BCEDLO C#C[C@H](C)NC(=O)[C@H](C)Cc1c[nH+]c[nH]1 ZINC000847760293 588329563 /nfs/dbraw/zinc/32/95/63/588329563.db2.gz HXPBQENKACKLMA-BDAKNGLRSA-N 1 2 205.261 0.726 20 30 BCEDLO C#C[C@H](C)NC(=O)[C@H](C)Cc1c[nH]c[nH+]1 ZINC000847760293 588329564 /nfs/dbraw/zinc/32/95/64/588329564.db2.gz HXPBQENKACKLMA-BDAKNGLRSA-N 1 2 205.261 0.726 20 30 BCEDLO Cn1cc(C=NNCCCn2cc[nH+]c2)c(=O)[nH]1 ZINC000848417320 588381630 /nfs/dbraw/zinc/38/16/30/588381630.db2.gz UNTBIKIKXPKUIR-UHFFFAOYSA-N 1 2 248.290 0.336 20 30 BCEDLO C(=NNCCCn1cc[nH+]c1)c1cnccn1 ZINC000848417264 588381649 /nfs/dbraw/zinc/38/16/49/588381649.db2.gz RUIRIJODTBWYRI-UHFFFAOYSA-N 1 2 230.275 0.687 20 30 BCEDLO Cn1cc(C=NNCCCn2cc[nH+]c2)cn1 ZINC000848419629 588383040 /nfs/dbraw/zinc/38/30/40/588383040.db2.gz ZCOFVXWDVMWTHD-UHFFFAOYSA-N 1 2 232.291 0.630 20 30 BCEDLO C#CCNC(=O)[C@H](C)[NH2+][C@H](C)c1cscn1 ZINC000849323116 588472459 /nfs/dbraw/zinc/47/24/59/588472459.db2.gz NYHHEKJBFMLSGU-BDAKNGLRSA-N 1 2 237.328 0.932 20 30 BCEDLO C#CCOCC[NH2+]C(C)(C)C(=O)OCC ZINC000851749324 588622618 /nfs/dbraw/zinc/62/26/18/588622618.db2.gz DIWNVOXMJCYTGX-UHFFFAOYSA-N 1 2 213.277 0.568 20 30 BCEDLO C#CCOCC[N@@H+](C)[C@@H](C)CS(=O)(=O)CC ZINC000851771640 588625304 /nfs/dbraw/zinc/62/53/04/588625304.db2.gz KTEKTXFKVITPCB-NSHDSACASA-N 1 2 247.360 0.391 20 30 BCEDLO C#CCOCC[N@H+](C)[C@@H](C)CS(=O)(=O)CC ZINC000851771640 588625305 /nfs/dbraw/zinc/62/53/05/588625305.db2.gz KTEKTXFKVITPCB-NSHDSACASA-N 1 2 247.360 0.391 20 30 BCEDLO C#CCOCC[N@@H+](C)[C@H](C)CS(=O)(=O)CC ZINC000851771639 588625340 /nfs/dbraw/zinc/62/53/40/588625340.db2.gz KTEKTXFKVITPCB-LLVKDONJSA-N 1 2 247.360 0.391 20 30 BCEDLO C#CCOCC[N@H+]1CC[S@](=O)[C@H](C)[C@@H]1C ZINC000851778823 588626809 /nfs/dbraw/zinc/62/68/09/588626809.db2.gz JAGPPNDSPNMEMN-RWSFTLGLSA-N 1 2 229.345 0.478 20 30 BCEDLO C#CCOCC[N@@H+]1CC[S@](=O)[C@H](C)[C@@H]1C ZINC000851778823 588626810 /nfs/dbraw/zinc/62/68/10/588626810.db2.gz JAGPPNDSPNMEMN-RWSFTLGLSA-N 1 2 229.345 0.478 20 30 BCEDLO C#CCOCC[N@H+]1CC[S@](=O)[C@H](C)[C@H]1C ZINC000851778818 588626896 /nfs/dbraw/zinc/62/68/96/588626896.db2.gz JAGPPNDSPNMEMN-HFAKWTLXSA-N 1 2 229.345 0.478 20 30 BCEDLO C#CCOCC[N@@H+]1CC[S@](=O)[C@H](C)[C@H]1C ZINC000851778818 588626897 /nfs/dbraw/zinc/62/68/97/588626897.db2.gz JAGPPNDSPNMEMN-HFAKWTLXSA-N 1 2 229.345 0.478 20 30 BCEDLO C#CCOCC[N@@H+]1CCO[C@@H](C(F)(F)F)C1 ZINC000851781145 588627544 /nfs/dbraw/zinc/62/75/44/588627544.db2.gz OMRRRMIBTODPHG-SECBINFHSA-N 1 2 237.221 0.899 20 30 BCEDLO C#CCOCC[N@H+]1CCO[C@@H](C(F)(F)F)C1 ZINC000851781145 588627545 /nfs/dbraw/zinc/62/75/45/588627545.db2.gz OMRRRMIBTODPHG-SECBINFHSA-N 1 2 237.221 0.899 20 30 BCEDLO C#CC[NH+](CC#C)CCN1C[C@H](C)O[C@@H](C)C1 ZINC000851793436 588629256 /nfs/dbraw/zinc/62/92/56/588629256.db2.gz CWKDTVMFXQNNSZ-KBPBESRZSA-N 1 2 234.343 0.664 20 30 BCEDLO C#CCOCC[N@@H+](C)Cc1nnc2ccccn21 ZINC000851803551 588631041 /nfs/dbraw/zinc/63/10/41/588631041.db2.gz ROHHROJNTOGRHP-UHFFFAOYSA-N 1 2 244.298 0.811 20 30 BCEDLO C#CCOCC[N@H+](C)Cc1nnc2ccccn21 ZINC000851803551 588631042 /nfs/dbraw/zinc/63/10/42/588631042.db2.gz ROHHROJNTOGRHP-UHFFFAOYSA-N 1 2 244.298 0.811 20 30 BCEDLO C=C(Cl)C[N@H+]1CC[C@@H](S(N)(=O)=O)C1 ZINC000851868016 588636519 /nfs/dbraw/zinc/63/65/19/588636519.db2.gz GXECJNGOFYBADL-SSDOTTSWSA-N 1 2 224.713 0.102 20 30 BCEDLO C=C(Cl)C[N@@H+]1CC[C@@H](S(N)(=O)=O)C1 ZINC000851868016 588636520 /nfs/dbraw/zinc/63/65/20/588636520.db2.gz GXECJNGOFYBADL-SSDOTTSWSA-N 1 2 224.713 0.102 20 30 BCEDLO Cc1cc(C[NH+]2CCN(CCC#N)CC2)n(C)n1 ZINC000851872980 588637516 /nfs/dbraw/zinc/63/75/16/588637516.db2.gz SJETXWAARZDFKV-UHFFFAOYSA-N 1 2 247.346 0.760 20 30 BCEDLO C#CCNC(=O)N[C@H](C)c1[nH+]ccn1C ZINC000851909567 588642587 /nfs/dbraw/zinc/64/25/87/588642587.db2.gz CPGDDCWQYYIBKT-MRVPVSSYSA-N 1 2 206.249 0.414 20 30 BCEDLO C#CCOCC[N@H+]1CC[S@@](=O)CC1(C)C ZINC000851965951 588645942 /nfs/dbraw/zinc/64/59/42/588645942.db2.gz ASSOCRNMOZDIMM-OAHLLOKOSA-N 1 2 229.345 0.479 20 30 BCEDLO C#CCOCC[N@@H+]1CC[S@@](=O)CC1(C)C ZINC000851965951 588645943 /nfs/dbraw/zinc/64/59/43/588645943.db2.gz ASSOCRNMOZDIMM-OAHLLOKOSA-N 1 2 229.345 0.479 20 30 BCEDLO C#CCOCC[N@@H+]1C[C@@H](C)[S@](=O)[C@@H](C)C1 ZINC000851980558 588650866 /nfs/dbraw/zinc/65/08/66/588650866.db2.gz UNKDKXCPXBMXDX-HBYGRHMLSA-N 1 2 229.345 0.478 20 30 BCEDLO C#CCOCC[N@H+]1C[C@@H](C)[S@](=O)[C@@H](C)C1 ZINC000851980558 588650867 /nfs/dbraw/zinc/65/08/67/588650867.db2.gz UNKDKXCPXBMXDX-HBYGRHMLSA-N 1 2 229.345 0.478 20 30 BCEDLO C#CC(C)(C)[N@H+](C)CC(=O)Nc1cnccn1 ZINC000851986086 588651603 /nfs/dbraw/zinc/65/16/03/588651603.db2.gz AXDCOESPPIIQST-UHFFFAOYSA-N 1 2 232.287 0.759 20 30 BCEDLO C#CC(C)(C)[N@@H+](C)CC(=O)Nc1cnccn1 ZINC000851986086 588651604 /nfs/dbraw/zinc/65/16/04/588651604.db2.gz AXDCOESPPIIQST-UHFFFAOYSA-N 1 2 232.287 0.759 20 30 BCEDLO C[C@@H](C#N)OCCN1CCn2c[nH+]cc2C1 ZINC000852066550 588658901 /nfs/dbraw/zinc/65/89/01/588658901.db2.gz RAXRRIJIEGZRNT-JTQLQIEISA-N 1 2 220.276 0.627 20 30 BCEDLO C#C[C@H]1COCCN1Cc1cn(C)c[nH+]1 ZINC000852161134 588668506 /nfs/dbraw/zinc/66/85/06/588668506.db2.gz FXJPARXDVNTTRZ-NSHDSACASA-N 1 2 205.261 0.254 20 30 BCEDLO C#CCOCCNC(=O)N(C)Cc1c[nH+]c[nH]1 ZINC000852250898 588674560 /nfs/dbraw/zinc/67/45/60/588674560.db2.gz GWUKPJVDQZFQMZ-UHFFFAOYSA-N 1 2 236.275 0.201 20 30 BCEDLO C#CCOCCNC(=O)N(C)Cc1c[nH]c[nH+]1 ZINC000852250898 588674561 /nfs/dbraw/zinc/67/45/61/588674561.db2.gz GWUKPJVDQZFQMZ-UHFFFAOYSA-N 1 2 236.275 0.201 20 30 BCEDLO COCCN(CC#N)Cc1[nH]c(C)c(C)[nH+]1 ZINC000862388422 589207499 /nfs/dbraw/zinc/20/74/99/589207499.db2.gz CABLLUHOYHFKRR-UHFFFAOYSA-N 1 2 222.292 0.999 20 30 BCEDLO Cc1[nH+]cc(C=NNCC(C)(C)O)n1C ZINC000863137231 589261821 /nfs/dbraw/zinc/26/18/21/589261821.db2.gz UVKXVNRRNWSPAG-UHFFFAOYSA-N 1 2 210.281 0.423 20 30 BCEDLO C(=Nn1cccn1)c1c[nH+]c2n1CCC2 ZINC000863162308 589265437 /nfs/dbraw/zinc/26/54/37/589265437.db2.gz CPLWNQUVOJBMEO-UHFFFAOYSA-N 1 2 201.233 0.908 20 30 BCEDLO C#CCCN1CC[NH+](CCCC(=O)OC)CC1 ZINC000119364702 589275321 /nfs/dbraw/zinc/27/53/21/589275321.db2.gz AVMKMGFXSYHSID-UHFFFAOYSA-N 1 2 238.331 0.581 20 30 BCEDLO C#CC[C@@H](CCOC)[NH2+][C@@H](C(=O)OC)C1CC1 ZINC000863391888 589286100 /nfs/dbraw/zinc/28/61/00/589286100.db2.gz YICXFYQUBQTZHN-NWDGAFQWSA-N 1 2 239.315 0.956 20 30 BCEDLO C#CCNC(=O)CC[NH2+]CC(F)(F)CC ZINC000863574909 589301202 /nfs/dbraw/zinc/30/12/02/589301202.db2.gz DHJPFKPDRRRJLL-UHFFFAOYSA-N 1 2 218.247 0.761 20 30 BCEDLO C#CC[C@@H](CCOC)NC(=O)Cn1cc[nH+]c1 ZINC000863781216 589317169 /nfs/dbraw/zinc/31/71/69/589317169.db2.gz JLXJPTOKVNZXTN-NSHDSACASA-N 1 2 235.287 0.428 20 30 BCEDLO C#CC[C@@H](CCOC)NC(=O)CCc1c[nH+]c[nH]1 ZINC000863782836 589317217 /nfs/dbraw/zinc/31/72/17/589317217.db2.gz CGWKORBFKLIYOT-NSHDSACASA-N 1 2 249.314 0.887 20 30 BCEDLO C#CC[C@@H](CCOC)NC(=O)CCc1c[nH]c[nH+]1 ZINC000863782836 589317218 /nfs/dbraw/zinc/31/72/18/589317218.db2.gz CGWKORBFKLIYOT-NSHDSACASA-N 1 2 249.314 0.887 20 30 BCEDLO C#CC[C@@H](CCOC)NC(=O)c1c[nH+]c(C)[nH]1 ZINC000863786804 589317999 /nfs/dbraw/zinc/31/79/99/589317999.db2.gz IQDSGYRGBJJMOC-JTQLQIEISA-N 1 2 235.287 0.876 20 30 BCEDLO C[C@@H](C#N)CN(C)C(=O)[C@@H](O)c1c[nH+]c[nH]1 ZINC000864979756 589401677 /nfs/dbraw/zinc/40/16/77/589401677.db2.gz QMRUKQBOBUOSSN-CBAPKCEASA-N 1 2 222.248 0.061 20 30 BCEDLO CN(C(=O)[C@@H](O)c1c[nH+]c[nH]1)C1(C#N)CCC1 ZINC000864994437 589403476 /nfs/dbraw/zinc/40/34/76/589403476.db2.gz NFCQKAFPIBBMCI-VIFPVBQESA-N 1 2 234.259 0.348 20 30 BCEDLO C[C@@H](C#N)NC(=O)[C@@H]1CCC[N@H+](CC(F)F)C1 ZINC000865028304 589405451 /nfs/dbraw/zinc/40/54/51/589405451.db2.gz GCCGPDVBZAPWCL-DTWKUNHWSA-N 1 2 245.273 0.992 20 30 BCEDLO C[C@@H](C#N)NC(=O)[C@@H]1CCC[N@@H+](CC(F)F)C1 ZINC000865028304 589405453 /nfs/dbraw/zinc/40/54/53/589405453.db2.gz GCCGPDVBZAPWCL-DTWKUNHWSA-N 1 2 245.273 0.992 20 30 BCEDLO C[C@H](CC#N)NC(=O)/C=C\C[NH+]1CCOCC1 ZINC000865054037 589406629 /nfs/dbraw/zinc/40/66/29/589406629.db2.gz NZTTYXYGQYOVER-OTDNITJGSA-N 1 2 237.303 0.293 20 30 BCEDLO C#CC[C@H]1CCCN(C(=O)[C@@H](O)c2c[nH+]c[nH]2)C1 ZINC000869073274 589585899 /nfs/dbraw/zinc/58/58/99/589585899.db2.gz GPYFOHAQNRXFLY-JQWIXIFHSA-N 1 2 247.298 0.705 20 30 BCEDLO C[C@]1(C#N)CCN(C(=O)[C@@H](O)c2c[nH+]c[nH]2)C1 ZINC000869294166 589596442 /nfs/dbraw/zinc/59/64/42/589596442.db2.gz IKCZSMKDSSPOKG-GXSJLCMTSA-N 1 2 234.259 0.205 20 30 BCEDLO N#CCC(=O)N1CC[NH2+][C@@H](c2ccc(O)cc2)C1 ZINC000870086676 589644490 /nfs/dbraw/zinc/64/44/90/589644490.db2.gz CNABFADFZQIWAO-GFCCVEGCSA-N 1 2 245.282 0.779 20 30 BCEDLO CC(C)S(=O)(=O)NN=C1CC[N@H+](C)[C@@H]1C ZINC000872347620 589915803 /nfs/dbraw/zinc/91/58/03/589915803.db2.gz UPZRQLSQQUTWQB-MRVPVSSYSA-N 1 2 233.337 0.394 20 30 BCEDLO CC(C)S(=O)(=O)NN=C1CC[N@@H+](C)[C@@H]1C ZINC000872347620 589915806 /nfs/dbraw/zinc/91/58/06/589915806.db2.gz UPZRQLSQQUTWQB-MRVPVSSYSA-N 1 2 233.337 0.394 20 30 BCEDLO c1nc(N=NCc2cn(C3CC3)c[nH+]2)n[nH]1 ZINC000872373637 589924261 /nfs/dbraw/zinc/92/42/61/589924261.db2.gz IBVKSHXYNMXRON-UHFFFAOYSA-N 1 2 217.236 0.782 20 30 BCEDLO CC[C@@H](O)CNN=Cc1c[nH]c2nc[nH+]cc12 ZINC000872374740 589924873 /nfs/dbraw/zinc/92/48/73/589924873.db2.gz IEFOGKDEQHJUIQ-SECBINFHSA-N 1 2 233.275 0.604 20 30 BCEDLO CC(N=Nc1cnnn1C)c1cn(C)c[nH+]1 ZINC000872379282 589927587 /nfs/dbraw/zinc/92/75/87/589927587.db2.gz RMOYJRXDKDIZOW-UHFFFAOYSA-N 1 2 219.252 0.385 20 30 BCEDLO N#CC1CC[NH+](CN2CC3(COC3)CC2=O)CC1 ZINC000872574130 589953245 /nfs/dbraw/zinc/95/32/45/589953245.db2.gz ZUNYDHHIIHQUOE-UHFFFAOYSA-N 1 2 249.314 0.428 20 30 BCEDLO C=CCS(=O)(=O)CC[NH2+]Cc1ccon1 ZINC000873102882 589984929 /nfs/dbraw/zinc/98/49/29/589984929.db2.gz VDTVZSSHBQLYSS-UHFFFAOYSA-N 1 2 230.289 0.365 20 30 BCEDLO C#C[C@H](CC)NC(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000875593768 590166106 /nfs/dbraw/zinc/16/61/06/590166106.db2.gz IEPMBKHVDLFOSJ-NXEZZACHSA-N 1 2 232.287 0.519 20 30 BCEDLO C#C[C@H](NC(=O)N[C@H]1Cc2c[nH+]cn2C1)C(C)C ZINC000875593548 590166147 /nfs/dbraw/zinc/16/61/47/590166147.db2.gz FCHXZWVBCPSVLA-JQWIXIFHSA-N 1 2 246.314 0.765 20 30 BCEDLO C=C(C)CONC(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000875698136 590168539 /nfs/dbraw/zinc/16/85/39/590168539.db2.gz WXSXEQIEPKMNCG-VIFPVBQESA-N 1 2 236.275 0.615 20 30 BCEDLO C=C[C@@H](C)ONC(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000875700580 590168708 /nfs/dbraw/zinc/16/87/08/590168708.db2.gz LXVQUOXOVMSVOS-RKDXNWHRSA-N 1 2 236.275 0.613 20 30 BCEDLO C#CC[N@@H+](CC)Cc1cc(C(=O)OC)no1 ZINC000876638489 590224935 /nfs/dbraw/zinc/22/49/35/590224935.db2.gz BSAAYKBLDACTCN-UHFFFAOYSA-N 1 2 222.244 0.916 20 30 BCEDLO C#CC[N@H+](CC)Cc1cc(C(=O)OC)no1 ZINC000876638489 590224936 /nfs/dbraw/zinc/22/49/36/590224936.db2.gz BSAAYKBLDACTCN-UHFFFAOYSA-N 1 2 222.244 0.916 20 30 BCEDLO C#C[C@@H](C)[N@H+](C)Cc1cn(C[C@H]2CCOC2)nn1 ZINC000877479524 590336791 /nfs/dbraw/zinc/33/67/91/590336791.db2.gz DLALAPXHMZJALC-VXGBXAGGSA-N 1 2 248.330 0.768 20 30 BCEDLO C#C[C@@H](C)[N@@H+](C)Cc1cn(C[C@H]2CCOC2)nn1 ZINC000877479524 590336794 /nfs/dbraw/zinc/33/67/94/590336794.db2.gz DLALAPXHMZJALC-VXGBXAGGSA-N 1 2 248.330 0.768 20 30 BCEDLO C#C[C@H](C)[NH2+]Cc1cn(C[C@@H]2CCCO2)nn1 ZINC000877514980 590346128 /nfs/dbraw/zinc/34/61/28/590346128.db2.gz YROGXLMJCLQTPS-JQWIXIFHSA-N 1 2 234.303 0.568 20 30 BCEDLO N#CCCN1CC[NH+](Cc2cncnc2)CC1 ZINC000877747960 590413295 /nfs/dbraw/zinc/41/32/95/590413295.db2.gz KYPDOVMFNLUSSB-UHFFFAOYSA-N 1 2 231.303 0.508 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@H+](C)[C@@H]1CCN(C)C1=O ZINC000878120933 590499069 /nfs/dbraw/zinc/49/90/69/590499069.db2.gz PPHNVGOKWAEMHM-ZJUUUORDSA-N 1 2 240.303 0.267 20 30 BCEDLO C=CC[C@@H](C(=O)OC)[N@@H+](C)[C@@H]1CCN(C)C1=O ZINC000878120933 590499070 /nfs/dbraw/zinc/49/90/70/590499070.db2.gz PPHNVGOKWAEMHM-ZJUUUORDSA-N 1 2 240.303 0.267 20 30 BCEDLO C#CC[N@@H+](CC#CC)CCN(C#N)CC ZINC000878134731 590504877 /nfs/dbraw/zinc/50/48/77/590504877.db2.gz GPRPCCRMPGVREW-UHFFFAOYSA-N 1 2 203.289 0.748 20 30 BCEDLO C#CC[N@H+](CC#CC)CCN(C#N)CC ZINC000878134731 590504875 /nfs/dbraw/zinc/50/48/75/590504875.db2.gz GPRPCCRMPGVREW-UHFFFAOYSA-N 1 2 203.289 0.748 20 30 BCEDLO COCC[N@H+](CCC#N)C[C@@H](O)CC(C)(C)O ZINC000878159036 590510811 /nfs/dbraw/zinc/51/08/11/590510811.db2.gz BWXLOSDMFRDFFQ-NSHDSACASA-N 1 2 244.335 0.370 20 30 BCEDLO COCC[N@@H+](CCC#N)C[C@@H](O)CC(C)(C)O ZINC000878159036 590510814 /nfs/dbraw/zinc/51/08/14/590510814.db2.gz BWXLOSDMFRDFFQ-NSHDSACASA-N 1 2 244.335 0.370 20 30 BCEDLO C[N@H+](CCC#N)C[C@H](O)C[C@](C)(O)C1CC1 ZINC000878175095 590516098 /nfs/dbraw/zinc/51/60/98/590516098.db2.gz MMDLMZZJIYBYPY-NEPJUHHUSA-N 1 2 226.320 0.744 20 30 BCEDLO C[N@@H+](CCC#N)C[C@H](O)C[C@](C)(O)C1CC1 ZINC000878175095 590516100 /nfs/dbraw/zinc/51/61/00/590516100.db2.gz MMDLMZZJIYBYPY-NEPJUHHUSA-N 1 2 226.320 0.744 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@H+](C)Cc1cn[nH]c1 ZINC000878263982 590530800 /nfs/dbraw/zinc/53/08/00/590530800.db2.gz YPUJKBVJEJJYOA-SNVBAGLBSA-N 1 2 223.276 0.959 20 30 BCEDLO C=CC[C@H](C(=O)OC)[N@@H+](C)Cc1cn[nH]c1 ZINC000878263982 590530803 /nfs/dbraw/zinc/53/08/03/590530803.db2.gz YPUJKBVJEJJYOA-SNVBAGLBSA-N 1 2 223.276 0.959 20 30 BCEDLO C[C@]1(C#N)CCC[N@H+](CCn2cnnn2)C1 ZINC000878406562 590561660 /nfs/dbraw/zinc/56/16/60/590561660.db2.gz YDBAFOMGJOZADE-SNVBAGLBSA-N 1 2 220.280 0.299 20 30 BCEDLO C[C@]1(C#N)CCC[N@@H+](CCn2cnnn2)C1 ZINC000878406562 590561662 /nfs/dbraw/zinc/56/16/62/590561662.db2.gz YDBAFOMGJOZADE-SNVBAGLBSA-N 1 2 220.280 0.299 20 30 BCEDLO C=CC[C@@H]([NH2+][C@@H](CO)C1CC1)C(=O)OC ZINC000878419027 590563509 /nfs/dbraw/zinc/56/35/09/590563509.db2.gz CYBIGDJNAKXCOW-ZJUUUORDSA-N 1 2 213.277 0.465 20 30 BCEDLO C#CC[N@@H+](C)CC(=O)Nc1ncccc1C ZINC000878501958 590581955 /nfs/dbraw/zinc/58/19/55/590581955.db2.gz VQCDHWYUZLHZLC-UHFFFAOYSA-N 1 2 217.272 0.894 20 30 BCEDLO C#CC[N@H+](C)CC(=O)Nc1ncccc1C ZINC000878501958 590581959 /nfs/dbraw/zinc/58/19/59/590581959.db2.gz VQCDHWYUZLHZLC-UHFFFAOYSA-N 1 2 217.272 0.894 20 30 BCEDLO N#Cc1ccc(C[N@H+]2CCOC[C@@H]2CC(N)=O)o1 ZINC000878692909 590610720 /nfs/dbraw/zinc/61/07/20/590610720.db2.gz GYXSSPXMXZGLDF-VIFPVBQESA-N 1 2 249.270 0.227 20 30 BCEDLO N#Cc1ccc(C[N@@H+]2CCOC[C@@H]2CC(N)=O)o1 ZINC000878692909 590610721 /nfs/dbraw/zinc/61/07/21/590610721.db2.gz GYXSSPXMXZGLDF-VIFPVBQESA-N 1 2 249.270 0.227 20 30 BCEDLO Cc1nonc1C[N@@H+]1C[C@@H](C)N(CC#N)[C@@H](C)C1 ZINC000878773416 590621242 /nfs/dbraw/zinc/62/12/42/590621242.db2.gz XQPHBZDYMFVFNY-AOOOYVTPSA-N 1 2 249.318 0.796 20 30 BCEDLO Cc1nonc1C[N@H+]1C[C@@H](C)N(CC#N)[C@@H](C)C1 ZINC000878773416 590621243 /nfs/dbraw/zinc/62/12/43/590621243.db2.gz XQPHBZDYMFVFNY-AOOOYVTPSA-N 1 2 249.318 0.796 20 30 BCEDLO C#CC[N@H+](CC1OCCO1)C1CSC1 ZINC000878909445 590645378 /nfs/dbraw/zinc/64/53/78/590645378.db2.gz CVIOEYGFTVNPLD-UHFFFAOYSA-N 1 2 213.302 0.410 20 30 BCEDLO C#CC[N@@H+](CC1OCCO1)C1CSC1 ZINC000878909445 590645382 /nfs/dbraw/zinc/64/53/82/590645382.db2.gz CVIOEYGFTVNPLD-UHFFFAOYSA-N 1 2 213.302 0.410 20 30 BCEDLO C#CC[N@@H+](CC(=O)NCCC)C1CSC1 ZINC000878910038 590646905 /nfs/dbraw/zinc/64/69/05/590646905.db2.gz GUUGWOCRGVLMRJ-UHFFFAOYSA-N 1 2 226.345 0.563 20 30 BCEDLO C#CC[N@H+](CC(=O)NCCC)C1CSC1 ZINC000878910038 590646909 /nfs/dbraw/zinc/64/69/09/590646909.db2.gz GUUGWOCRGVLMRJ-UHFFFAOYSA-N 1 2 226.345 0.563 20 30 BCEDLO C#CC[N@@H+](CC[S@@](C)=O)C1CSC1 ZINC000878910737 590647715 /nfs/dbraw/zinc/64/77/15/590647715.db2.gz SEQHVCAIYFQUNZ-CYBMUJFWSA-N 1 2 217.359 0.416 20 30 BCEDLO C#CC[N@H+](CC[S@@](C)=O)C1CSC1 ZINC000878910737 590647716 /nfs/dbraw/zinc/64/77/16/590647716.db2.gz SEQHVCAIYFQUNZ-CYBMUJFWSA-N 1 2 217.359 0.416 20 30 BCEDLO C#CC[N@@H+](CC(=O)N1CCC1)C1CSC1 ZINC000878913310 590648432 /nfs/dbraw/zinc/64/84/32/590648432.db2.gz JPZBBMYTXREUOF-UHFFFAOYSA-N 1 2 224.329 0.269 20 30 BCEDLO C#CC[N@H+](CC(=O)N1CCC1)C1CSC1 ZINC000878913310 590648434 /nfs/dbraw/zinc/64/84/34/590648434.db2.gz JPZBBMYTXREUOF-UHFFFAOYSA-N 1 2 224.329 0.269 20 30 BCEDLO C#CC[N@@H+](CC(=O)NC(C)C)C1CSC1 ZINC000878915021 590650290 /nfs/dbraw/zinc/65/02/90/590650290.db2.gz ONUGONQZWKPGPF-UHFFFAOYSA-N 1 2 226.345 0.562 20 30 BCEDLO C#CC[N@H+](CC(=O)NC(C)C)C1CSC1 ZINC000878915021 590650295 /nfs/dbraw/zinc/65/02/95/590650295.db2.gz ONUGONQZWKPGPF-UHFFFAOYSA-N 1 2 226.345 0.562 20 30 BCEDLO C=CC[C@H]([NH2+][C@@H]1C[C@@H](O)C12CCC2)C(=O)OC ZINC000878953485 590660796 /nfs/dbraw/zinc/66/07/96/590660796.db2.gz IUBXXMSOPCGBPV-HBNTYKKESA-N 1 2 239.315 0.997 20 30 BCEDLO C#CC[C@H](CO)NC(=O)Nc1cc(C)[nH+]cc1C ZINC000879074376 590693480 /nfs/dbraw/zinc/69/34/80/590693480.db2.gz QPUGKMCICFEJPG-LLVKDONJSA-N 1 2 247.298 0.626 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@H+](C)Cc1c[nH]nc1C ZINC000879185694 590710421 /nfs/dbraw/zinc/71/04/21/590710421.db2.gz SIAVVACUPVPBNN-JTQLQIEISA-N 1 2 234.303 0.288 20 30 BCEDLO C#CCNC(=O)[C@H](C)[N@@H+](C)Cc1c[nH]nc1C ZINC000879185694 590710423 /nfs/dbraw/zinc/71/04/23/590710423.db2.gz SIAVVACUPVPBNN-JTQLQIEISA-N 1 2 234.303 0.288 20 30 BCEDLO N#CCCC[N@H+]1CCC[C@@H]2OCCNC(=O)[C@@H]21 ZINC000879721856 590854772 /nfs/dbraw/zinc/85/47/72/590854772.db2.gz JJKIPOZMILCACN-WDEREUQCSA-N 1 2 237.303 0.270 20 30 BCEDLO N#CCCC[N@@H+]1CCC[C@@H]2OCCNC(=O)[C@@H]21 ZINC000879721856 590854773 /nfs/dbraw/zinc/85/47/73/590854773.db2.gz JJKIPOZMILCACN-WDEREUQCSA-N 1 2 237.303 0.270 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H]2CS(=O)(=O)C[C@H]2C1 ZINC000879930097 590890593 /nfs/dbraw/zinc/89/05/93/590890593.db2.gz CLBPFKYCPIJXCI-WDEREUQCSA-N 1 2 227.329 0.376 20 30 BCEDLO CC#CC[N@H+]1CC[C@H]2CS(=O)(=O)C[C@H]2C1 ZINC000879930097 590890595 /nfs/dbraw/zinc/89/05/95/590890595.db2.gz CLBPFKYCPIJXCI-WDEREUQCSA-N 1 2 227.329 0.376 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)c2ccc(C)nc2)CC1 ZINC000128196727 590921902 /nfs/dbraw/zinc/92/19/02/590921902.db2.gz OLZWBFIRDPTNPF-UHFFFAOYSA-N 1 2 243.310 0.781 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)c2cc(CC)n[nH]2)CC1 ZINC000128204488 590929351 /nfs/dbraw/zinc/92/93/51/590929351.db2.gz LJVNIPDICYLZNQ-UHFFFAOYSA-N 1 2 246.314 0.363 20 30 BCEDLO C#CCC1(O)CC[NH+](Cc2csnn2)CC1 ZINC000880483550 591056616 /nfs/dbraw/zinc/05/66/16/591056616.db2.gz DPXXWDNBHPONHJ-UHFFFAOYSA-N 1 2 237.328 0.888 20 30 BCEDLO C#CCC1(O)CC[NH+](Cc2cnn[nH]2)CC1 ZINC000880484553 591057893 /nfs/dbraw/zinc/05/78/93/591057893.db2.gz ZVHVBEYZCJCMDZ-UHFFFAOYSA-N 1 2 220.276 0.155 20 30 BCEDLO C#CCC1(O)CC[NH+](Cc2c[nH]nn2)CC1 ZINC000880484553 591057897 /nfs/dbraw/zinc/05/78/97/591057897.db2.gz ZVHVBEYZCJCMDZ-UHFFFAOYSA-N 1 2 220.276 0.155 20 30 BCEDLO N#CCCOCC[N@@H+]1CCc2ncncc2C1 ZINC000880600062 591110005 /nfs/dbraw/zinc/11/00/05/591110005.db2.gz VNILWNOKJNQSQX-UHFFFAOYSA-N 1 2 232.287 0.765 20 30 BCEDLO N#CCCOCC[N@H+]1CCc2ncncc2C1 ZINC000880600062 591110008 /nfs/dbraw/zinc/11/00/08/591110008.db2.gz VNILWNOKJNQSQX-UHFFFAOYSA-N 1 2 232.287 0.765 20 30 BCEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NC1CSC1 ZINC000880735170 591133925 /nfs/dbraw/zinc/13/39/25/591133925.db2.gz NXEQRYQGETVPJU-JTQLQIEISA-N 1 2 224.329 0.316 20 30 BCEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NC1CSC1 ZINC000880735170 591133928 /nfs/dbraw/zinc/13/39/28/591133928.db2.gz NXEQRYQGETVPJU-JTQLQIEISA-N 1 2 224.329 0.316 20 30 BCEDLO C=C(C)C[N@@H+](C)CCS(=O)(=O)CC ZINC000129139953 591259844 /nfs/dbraw/zinc/25/98/44/591259844.db2.gz OJAXFMRERXIHDW-UHFFFAOYSA-N 1 2 205.323 0.929 20 30 BCEDLO C=C(C)C[N@H+](C)CCS(=O)(=O)CC ZINC000129139953 591259845 /nfs/dbraw/zinc/25/98/45/591259845.db2.gz OJAXFMRERXIHDW-UHFFFAOYSA-N 1 2 205.323 0.929 20 30 BCEDLO C#CCN(CC)S(=O)(=O)CCn1cc[nH+]c1 ZINC000881809912 591272338 /nfs/dbraw/zinc/27/23/38/591272338.db2.gz OBSDYZCADIRNCL-UHFFFAOYSA-N 1 2 241.316 0.168 20 30 BCEDLO C#CC(C)(C)NS(=O)(=O)CCn1cc[nH+]c1 ZINC000881887933 591276858 /nfs/dbraw/zinc/27/68/58/591276858.db2.gz IBIOIDBOBLKBOX-UHFFFAOYSA-N 1 2 241.316 0.214 20 30 BCEDLO C#CC1(F)CN(C(=O)[C@H]2CCc3[nH+]c[nH]c3C2)C1 ZINC000881938104 591279831 /nfs/dbraw/zinc/27/98/31/591279831.db2.gz XBJJRYNUXUVGKK-VIFPVBQESA-N 1 2 247.273 0.698 20 30 BCEDLO C#CC1(F)CN(C(=O)[C@H]2CCc3[nH]c[nH+]c3C2)C1 ZINC000881938104 591279832 /nfs/dbraw/zinc/27/98/32/591279832.db2.gz XBJJRYNUXUVGKK-VIFPVBQESA-N 1 2 247.273 0.698 20 30 BCEDLO C#CCCCNS(=O)(=O)CCn1cc[nH+]c1 ZINC000881946832 591283110 /nfs/dbraw/zinc/28/31/10/591283110.db2.gz YZHBESAZTUXJKD-UHFFFAOYSA-N 1 2 241.316 0.216 20 30 BCEDLO N#Cc1cn(Cc2[nH+]ccn2CC(F)F)nn1 ZINC000882167738 591310261 /nfs/dbraw/zinc/31/02/61/591310261.db2.gz PYPNMXYDVJBPAZ-UHFFFAOYSA-N 1 2 238.201 0.660 20 30 BCEDLO Cc1cc(C#N)ccc1CO[NH+]=C(N)CO ZINC000883012832 591512705 /nfs/dbraw/zinc/51/27/05/591512705.db2.gz VFSWCYXYWGKNMR-UHFFFAOYSA-N 1 2 219.244 0.857 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)NCC1CCC1 ZINC000884082342 591847218 /nfs/dbraw/zinc/84/72/18/591847218.db2.gz CMFYXJHJPOYVRL-JTQLQIEISA-N 1 2 240.303 0.349 20 30 BCEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)N1CCC[C@@H]1C ZINC000884132095 591858553 /nfs/dbraw/zinc/85/85/53/591858553.db2.gz GJAVNDIARFFQLY-UWVGGRQHSA-N 1 2 240.303 0.444 20 30 BCEDLO C#CC[NH+]1CCN(C(=O)C2=C(C)OCCC2)CC1 ZINC000134170798 591897779 /nfs/dbraw/zinc/89/77/79/591897779.db2.gz DJGYTFOUZZJUFR-UHFFFAOYSA-N 1 2 248.326 0.848 20 30 BCEDLO C[C@@H]1COCC1N=NC1=[NH+][C@@H]2CCCC[C@H]2N1 ZINC000884442960 591935536 /nfs/dbraw/zinc/93/55/36/591935536.db2.gz WAXZVMOUSNTBFL-OPRDCNLKSA-N 1 2 236.319 0.869 20 30 BCEDLO CCc1nc(N2CC[C@](O)(CC#N)C2)cc[nH+]1 ZINC000884542900 591973079 /nfs/dbraw/zinc/97/30/79/591973079.db2.gz PKTCZJPLEKANOP-GFCCVEGCSA-N 1 2 232.287 0.894 20 30 BCEDLO C#CC[NH+](CC#C)C[C@](C)(O)C(F)F ZINC000886027806 592135359 /nfs/dbraw/zinc/13/53/59/592135359.db2.gz ISVNYANCUYTNTG-JTQLQIEISA-N 1 2 201.216 0.571 20 30 BCEDLO C#CCC[NH+]1CCN(Cc2[nH]ncc2C)CC1 ZINC000886091808 592146234 /nfs/dbraw/zinc/14/62/34/592146234.db2.gz HKAJOOGRBMWAPY-UHFFFAOYSA-N 1 2 232.331 0.859 20 30 BCEDLO C#CCN1CCC[C@H]([NH2+]Cc2ccn[nH]2)C1 ZINC000886213219 592178393 /nfs/dbraw/zinc/17/83/93/592178393.db2.gz NZGJVRWQFDYVRF-LBPRGKRZSA-N 1 2 218.304 0.597 20 30 BCEDLO C#CC[C@@H]1CC[N@H+](CCc2cnn[nH]2)C1 ZINC000886366019 592218235 /nfs/dbraw/zinc/21/82/35/592218235.db2.gz VIKYYUMLGGEZEB-SNVBAGLBSA-N 1 2 204.277 0.692 20 30 BCEDLO C#CC[C@@H]1CC[N@@H+](CCc2cnn[nH]2)C1 ZINC000886366019 592218237 /nfs/dbraw/zinc/21/82/37/592218237.db2.gz VIKYYUMLGGEZEB-SNVBAGLBSA-N 1 2 204.277 0.692 20 30 BCEDLO C=CCC1(O)CC[NH+](Cc2cnon2)CC1 ZINC000886778750 592320907 /nfs/dbraw/zinc/32/09/07/592320907.db2.gz RXFZMDCPSBIIEV-UHFFFAOYSA-N 1 2 223.276 0.973 20 30 BCEDLO C#CCSCC(=O)NCc1cn(C)c[nH+]1 ZINC000890099574 592679468 /nfs/dbraw/zinc/67/94/68/592679468.db2.gz AZLVSZYCKVIRIF-UHFFFAOYSA-N 1 2 223.301 0.403 20 30 BCEDLO C#CCCCC(=O)NCc1cn(C)c[nH+]1 ZINC000890108173 592683125 /nfs/dbraw/zinc/68/31/25/592683125.db2.gz VBLIXFYITDWZNI-UHFFFAOYSA-N 1 2 205.261 0.840 20 30 BCEDLO Cn1c[nH+]c(CNC(=O)C2(C#N)CCC2)c1 ZINC000890113717 592684617 /nfs/dbraw/zinc/68/46/17/592684617.db2.gz MSBBHIVDEUWJEU-UHFFFAOYSA-N 1 2 218.260 0.730 20 30 BCEDLO Cc1nc(C#N)cc(NC[C@H]2C[N@H+](C)CCO2)n1 ZINC000308343384 631296227 /nfs/dbraw/zinc/29/62/27/631296227.db2.gz SJETURBTTZTYDV-NSHDSACASA-N 1 2 247.302 0.399 20 30 BCEDLO Cc1nc(C#N)cc(NC[C@H]2C[N@@H+](C)CCO2)n1 ZINC000308343384 631296235 /nfs/dbraw/zinc/29/62/35/631296235.db2.gz SJETURBTTZTYDV-NSHDSACASA-N 1 2 247.302 0.399 20 30 BCEDLO Nc1ccc(C=[NH+]NCC(F)F)cn1 ZINC000308552839 631336638 /nfs/dbraw/zinc/33/66/38/631336638.db2.gz YERSKEVCURHTSE-UHFFFAOYSA-N 1 2 200.192 0.852 20 30 BCEDLO Cn1c[nH+]cc1CN1CCO[C@](C)(C#N)C1 ZINC000933602525 631452689 /nfs/dbraw/zinc/45/26/89/631452689.db2.gz ULHIZUOIYQVJHN-LLVKDONJSA-N 1 2 220.276 0.535 20 30 BCEDLO CC#CC[N@@H+]1CC(=O)NC[C@H]1C(C)(C)C ZINC000933824045 631518670 /nfs/dbraw/zinc/51/86/70/631518670.db2.gz HYHRLIYSQPZOLW-JTQLQIEISA-N 1 2 208.305 0.856 20 30 BCEDLO CC#CC[N@H+]1CC(=O)NC[C@H]1C(C)(C)C ZINC000933824045 631518680 /nfs/dbraw/zinc/51/86/80/631518680.db2.gz HYHRLIYSQPZOLW-JTQLQIEISA-N 1 2 208.305 0.856 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+](CC)CCC(=O)NC ZINC000933862628 631534679 /nfs/dbraw/zinc/53/46/79/631534679.db2.gz LLVBZZUVIHEGJX-SECBINFHSA-N 1 2 228.292 0.172 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+](CC)CCC(=O)NC ZINC000933862628 631534685 /nfs/dbraw/zinc/53/46/85/631534685.db2.gz LLVBZZUVIHEGJX-SECBINFHSA-N 1 2 228.292 0.172 20 30 BCEDLO CC(=[NH+]N1CCOCC1)c1csc(N)n1 ZINC000308848436 631696398 /nfs/dbraw/zinc/69/63/98/631696398.db2.gz QGYJOGJSKQBEIS-UHFFFAOYSA-N 1 2 226.305 0.782 20 30 BCEDLO CN(C)c1ncc(C[NH2+]CCC#N)cn1 ZINC000308917024 631721488 /nfs/dbraw/zinc/72/14/88/631721488.db2.gz GCZFAARYJIPWGD-UHFFFAOYSA-N 1 2 205.265 0.546 20 30 BCEDLO C=CC[C@@H]1CC[N@H+]1[C@H](C)c1nnnn1C ZINC000934462328 631855136 /nfs/dbraw/zinc/85/51/36/631855136.db2.gz SQKZWHSXDQJOOY-RKDXNWHRSA-N 1 2 207.281 0.922 20 30 BCEDLO C=CC[C@@H]1CC[N@@H+]1[C@H](C)c1nnnn1C ZINC000934462328 631855140 /nfs/dbraw/zinc/85/51/40/631855140.db2.gz SQKZWHSXDQJOOY-RKDXNWHRSA-N 1 2 207.281 0.922 20 30 BCEDLO C[C@H](C#N)OCC[N@@H+]1CC[C@H](O)[C@H](F)C1 ZINC000934574528 631948206 /nfs/dbraw/zinc/94/82/06/631948206.db2.gz UBPSEQISDGPAOV-BBBLOLIVSA-N 1 2 216.256 0.320 20 30 BCEDLO C[C@H](C#N)OCC[N@H+]1CC[C@H](O)[C@H](F)C1 ZINC000934574528 631948209 /nfs/dbraw/zinc/94/82/09/631948209.db2.gz UBPSEQISDGPAOV-BBBLOLIVSA-N 1 2 216.256 0.320 20 30 BCEDLO COC(=O)c1cc(C[NH2+]CCC#N)c[nH]1 ZINC000308917032 632430118 /nfs/dbraw/zinc/43/01/18/632430118.db2.gz GDIBZISQIQWRKE-UHFFFAOYSA-N 1 2 207.233 0.805 20 30 BCEDLO CN(CC#N)[C@H]1CCN(C(=O)Cc2[nH]cc[nH+]2)C1 ZINC000972615484 632534938 /nfs/dbraw/zinc/53/49/38/632534938.db2.gz NYUHYEZJSBCDSH-JTQLQIEISA-N 1 2 247.302 0.008 20 30 BCEDLO COC(=O)[C@H]1CCC[N@@H+]1CCO[C@@H](C)C#N ZINC000309133948 632645084 /nfs/dbraw/zinc/64/50/84/632645084.db2.gz JRNCYBFMEIYSGG-VHSXEESVSA-N 1 2 226.276 0.552 20 30 BCEDLO COC(=O)[C@H]1CCC[N@H+]1CCO[C@@H](C)C#N ZINC000309133948 632645086 /nfs/dbraw/zinc/64/50/86/632645086.db2.gz JRNCYBFMEIYSGG-VHSXEESVSA-N 1 2 226.276 0.552 20 30 BCEDLO C#CCNC(=O)C[NH2+][C@@H](CC)c1nccs1 ZINC000309726216 632661175 /nfs/dbraw/zinc/66/11/75/632661175.db2.gz XZKYRTYDIYOUQE-VIFPVBQESA-N 1 2 237.328 0.933 20 30 BCEDLO C#CCNC(=O)C[NH2+][C@H](CC)c1nccs1 ZINC000309726211 632661286 /nfs/dbraw/zinc/66/12/86/632661286.db2.gz XZKYRTYDIYOUQE-SECBINFHSA-N 1 2 237.328 0.933 20 30 BCEDLO C=CC[N@@H+]1CCCC[C@H]1CNC(=O)c1nc[nH]n1 ZINC001024715884 632839912 /nfs/dbraw/zinc/83/99/12/632839912.db2.gz LLJSLGUTXDXTFV-JTQLQIEISA-N 1 2 249.318 0.575 20 30 BCEDLO C=CC[N@H+]1CCCC[C@H]1CNC(=O)c1nc[nH]n1 ZINC001024715884 632839917 /nfs/dbraw/zinc/83/99/17/632839917.db2.gz LLJSLGUTXDXTFV-JTQLQIEISA-N 1 2 249.318 0.575 20 30 BCEDLO C[C@@H](C#N)C[N@H+](C)CCN1CCOC1=O ZINC000066469114 632919012 /nfs/dbraw/zinc/91/90/12/632919012.db2.gz KPZHPHLZDAEVHA-VIFPVBQESA-N 1 2 211.265 0.530 20 30 BCEDLO C[C@@H](C#N)C[N@@H+](C)CCN1CCOC1=O ZINC000066469114 632919018 /nfs/dbraw/zinc/91/90/18/632919018.db2.gz KPZHPHLZDAEVHA-VIFPVBQESA-N 1 2 211.265 0.530 20 30 BCEDLO C[C@@H]([NH2+][C@@H]1CCCN(O)C1=O)c1cnccn1 ZINC000895157328 636099665 /nfs/dbraw/zinc/09/96/65/636099665.db2.gz APZXAFOXNADVNL-RKDXNWHRSA-N 1 2 236.275 0.507 20 30 BCEDLO Cc1ccc(C[NH2+][C@@H]2CCCN(O)C2=O)nn1 ZINC000895158064 636100753 /nfs/dbraw/zinc/10/07/53/636100753.db2.gz HNPNXIUIIAFIQL-SNVBAGLBSA-N 1 2 236.275 0.255 20 30 BCEDLO CC(C)(C#N)CNc1cc[nH+]cc1CO ZINC000893120856 633842276 /nfs/dbraw/zinc/84/22/76/633842276.db2.gz KXGXLZWFQMZXSU-UHFFFAOYSA-N 1 2 205.261 0.957 20 30 BCEDLO C[NH+]1CCN(N=Cc2ccc(N)nc2)CC1 ZINC000309310300 633893797 /nfs/dbraw/zinc/89/37/97/633893797.db2.gz WUJJPGOXATWAHW-UHFFFAOYSA-N 1 2 219.292 0.245 20 30 BCEDLO CC1(C[NH2+]Cc2nc(C#N)cs2)OCCO1 ZINC000309518886 633942113 /nfs/dbraw/zinc/94/21/13/633942113.db2.gz ZMFMZLIVNGTOPO-UHFFFAOYSA-N 1 2 239.300 0.867 20 30 BCEDLO CO[C@@H]1C[N@H+](C[C@H](C#N)CCC#N)C[C@H]1O ZINC000930649775 633984688 /nfs/dbraw/zinc/98/46/88/633984688.db2.gz YVFVDCHUZKSMBL-HBNTYKKESA-N 1 2 223.276 0.121 20 30 BCEDLO CO[C@@H]1C[N@@H+](C[C@H](C#N)CCC#N)C[C@H]1O ZINC000930649775 633984692 /nfs/dbraw/zinc/98/46/92/633984692.db2.gz YVFVDCHUZKSMBL-HBNTYKKESA-N 1 2 223.276 0.121 20 30 BCEDLO C#CC[N@H+]1CCCN(C(=O)[C@@H](C)SC)CC1 ZINC000980732899 635265329 /nfs/dbraw/zinc/26/53/29/635265329.db2.gz XZPDXXLYFGRMNC-LLVKDONJSA-N 1 2 240.372 0.905 20 30 BCEDLO C#CC[N@@H+]1CCCN(C(=O)[C@@H](C)SC)CC1 ZINC000980732899 635265332 /nfs/dbraw/zinc/26/53/32/635265332.db2.gz XZPDXXLYFGRMNC-LLVKDONJSA-N 1 2 240.372 0.905 20 30 BCEDLO C#CC[N@H+]1CCCN(C(=O)c2ccon2)CC1 ZINC000980746583 635267380 /nfs/dbraw/zinc/26/73/80/635267380.db2.gz PXFXVCUGZXYXCS-UHFFFAOYSA-N 1 2 233.271 0.456 20 30 BCEDLO C#CC[N@@H+]1CCCN(C(=O)c2ccon2)CC1 ZINC000980746583 635267385 /nfs/dbraw/zinc/26/73/85/635267385.db2.gz PXFXVCUGZXYXCS-UHFFFAOYSA-N 1 2 233.271 0.456 20 30 BCEDLO C[C@H]1[C@H](NCC#N)CCN1C(=O)Cc1c[nH+]c[nH]1 ZINC000987071995 636622487 /nfs/dbraw/zinc/62/24/87/636622487.db2.gz ZDOBFRKLLYUIJZ-GXSJLCMTSA-N 1 2 247.302 0.055 20 30 BCEDLO C[C@@H](CC#N)NC(=O)/C=C/C[NH+]1CCOCC1 ZINC000865054039 636801620 /nfs/dbraw/zinc/80/16/20/636801620.db2.gz NZTTYXYGQYOVER-VUDBWIFFSA-N 1 2 237.303 0.293 20 30 BCEDLO CCN(C[C@H](C)C#N)C(=O)Cc1c[nH+]c[nH]1 ZINC000900239940 637176327 /nfs/dbraw/zinc/17/63/27/637176327.db2.gz LKHJXDGPGKDKHZ-SECBINFHSA-N 1 2 220.276 0.960 20 30 BCEDLO C=C[C@H](C)NC(=O)/C=C(/C)C[NH+]1CCOCC1 ZINC000901017331 637222622 /nfs/dbraw/zinc/22/26/22/637222622.db2.gz HKAAWMNKYHBECP-MMRAYRKESA-N 1 2 238.331 0.956 20 30 BCEDLO C=C(Br)C[NH2+]CC[N+](=O)[O-] ZINC000905066733 637598983 /nfs/dbraw/zinc/59/89/83/637598983.db2.gz VVXRSRBRNGRUAM-UHFFFAOYSA-N 1 2 209.043 0.761 20 30 BCEDLO C=CC[C@H]([NH2+][C@H]1C[C@H](OC)C1)C(=O)OC ZINC000905775429 637907260 /nfs/dbraw/zinc/90/72/60/637907260.db2.gz XDLNPISLLXODTP-GUBZILKMSA-N 1 2 213.277 0.871 20 30 BCEDLO C=CC[C@@H]([NH2+]C[C@]1(OC)CCOC1)C(=O)OC ZINC000905764280 637918451 /nfs/dbraw/zinc/91/84/51/637918451.db2.gz HBXAINAGINSOLI-ZYHUDNBSSA-N 1 2 243.303 0.499 20 30 BCEDLO C#C[C@H](C)NC(=O)CNc1cccc[nH+]1 ZINC000907493111 638392441 /nfs/dbraw/zinc/39/24/41/638392441.db2.gz VEOWTZBSHMHJOY-VIFPVBQESA-N 1 2 203.245 0.631 20 30 BCEDLO N#C[C@@]1(F)CCN(C(=O)CNc2cccc[nH+]2)C1 ZINC000907636878 638427681 /nfs/dbraw/zinc/42/76/81/638427681.db2.gz SHTMLKMSHQINHJ-LBPRGKRZSA-N 1 2 248.261 0.958 20 30 BCEDLO N#C[C@]1(F)CCN(C(=O)Cc2c[nH+]c[nH]2)C1 ZINC000907637025 638427938 /nfs/dbraw/zinc/42/79/38/638427938.db2.gz SYXWEWOURLKZHR-SNVBAGLBSA-N 1 2 222.223 0.416 20 30 BCEDLO CN(CC(C)(C)C#N)C(=O)Cc1c[nH+]c[nH]1 ZINC000908399835 638695911 /nfs/dbraw/zinc/69/59/11/638695911.db2.gz CAYJUOSDFOOJND-UHFFFAOYSA-N 1 2 220.276 0.960 20 30 BCEDLO C#C[C@](C)(CC)NC(=O)Cc1c[nH]c[nH+]1 ZINC000908528842 638999872 /nfs/dbraw/zinc/99/98/72/638999872.db2.gz DQVPPRBKNNADFO-LLVKDONJSA-N 1 2 205.261 0.870 20 30 BCEDLO C=CCONC(=O)/C=C(/C)C[NH+]1CCOCC1 ZINC000909284368 639195519 /nfs/dbraw/zinc/19/55/19/639195519.db2.gz CWCDRCIWKIRWNH-LUAWRHEFSA-N 1 2 240.303 0.499 20 30 BCEDLO C#C[C@H]1COCCN1C(=O)CNc1cccc[nH+]1 ZINC000909925226 639273158 /nfs/dbraw/zinc/27/31/58/639273158.db2.gz ZNDWSEDMCHTQGN-NSHDSACASA-N 1 2 245.282 0.354 20 30 BCEDLO N#CC[C@@H](O)C[N@@H+]1CCC[C@@H]1c1cc[nH]n1 ZINC000930262798 639669671 /nfs/dbraw/zinc/66/96/71/639669671.db2.gz FJALYTOXQMNWDJ-MWLCHTKSSA-N 1 2 220.276 0.821 20 30 BCEDLO N#CC[C@@H](O)C[N@H+]1CCC[C@@H]1c1cc[nH]n1 ZINC000930262798 639669674 /nfs/dbraw/zinc/66/96/74/639669674.db2.gz FJALYTOXQMNWDJ-MWLCHTKSSA-N 1 2 220.276 0.821 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)C1=CCOCC1 ZINC001038185169 711475374 /nfs/dbraw/zinc/47/53/74/711475374.db2.gz VWDLGWKOSQBOCH-GFCCVEGCSA-N 1 2 234.299 0.157 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)C1=CCOCC1 ZINC001038185169 711475375 /nfs/dbraw/zinc/47/53/75/711475375.db2.gz VWDLGWKOSQBOCH-GFCCVEGCSA-N 1 2 234.299 0.157 20 30 BCEDLO N#CC[C@@H](O)C[N@@H+]1CCC(=O)CC12CCC2 ZINC000930740983 639890390 /nfs/dbraw/zinc/89/03/90/639890390.db2.gz GNUUHSJHRIZQJE-LLVKDONJSA-N 1 2 222.288 0.849 20 30 BCEDLO N#CC[C@@H](O)C[N@H+]1CCC(=O)CC12CCC2 ZINC000930740983 639890395 /nfs/dbraw/zinc/89/03/95/639890395.db2.gz GNUUHSJHRIZQJE-LLVKDONJSA-N 1 2 222.288 0.849 20 30 BCEDLO C[C@@H]1C(=O)N(C)[C@H](C)[C@H](C)[N@@H+]1C[C@H](O)CC#N ZINC000930810579 639914001 /nfs/dbraw/zinc/91/40/01/639914001.db2.gz WNJIPSCHDZFLFV-LMLFDSFASA-N 1 2 239.319 0.200 20 30 BCEDLO C[C@@H]1C(=O)N(C)[C@H](C)[C@H](C)[N@H+]1C[C@H](O)CC#N ZINC000930810579 639914008 /nfs/dbraw/zinc/91/40/08/639914008.db2.gz WNJIPSCHDZFLFV-LMLFDSFASA-N 1 2 239.319 0.200 20 30 BCEDLO C#CC1(O)CC[NH+](Cc2ccncc2C#N)CC1 ZINC000931151342 640079945 /nfs/dbraw/zinc/07/99/45/640079945.db2.gz LFBZCORUTNCBQC-UHFFFAOYSA-N 1 2 241.294 0.913 20 30 BCEDLO C#CC[NH+]1CCN(c2cncc(OC)c2)CC1 ZINC000931209257 640105987 /nfs/dbraw/zinc/10/59/87/640105987.db2.gz YEFBOSQETUPOQF-UHFFFAOYSA-N 1 2 231.299 0.845 20 30 BCEDLO Cc1nc2c(c(=O)[nH]1)C[N@H+](CCOCCC#N)C2 ZINC000931313725 640151060 /nfs/dbraw/zinc/15/10/60/640151060.db2.gz NPIPMPHFVXOMCE-UHFFFAOYSA-N 1 2 248.286 0.737 20 30 BCEDLO Cc1nc2c(c(=O)[nH]1)C[N@@H+](CCOCCC#N)C2 ZINC000931313725 640151066 /nfs/dbraw/zinc/15/10/66/640151066.db2.gz NPIPMPHFVXOMCE-UHFFFAOYSA-N 1 2 248.286 0.737 20 30 BCEDLO COCC#CC[N@H+]1Cc2c[nH]nc2[C@H](C)C1 ZINC000931461481 640218889 /nfs/dbraw/zinc/21/88/89/640218889.db2.gz ULZSBOOOZADHII-SNVBAGLBSA-N 1 2 219.288 0.979 20 30 BCEDLO COCC#CC[N@@H+]1Cc2c[nH]nc2[C@H](C)C1 ZINC000931461481 640218893 /nfs/dbraw/zinc/21/88/93/640218893.db2.gz ULZSBOOOZADHII-SNVBAGLBSA-N 1 2 219.288 0.979 20 30 BCEDLO C#CC[C@@H](COC)NC(=O)Cc1c[nH]c[nH+]1 ZINC000913348829 640356502 /nfs/dbraw/zinc/35/65/02/640356502.db2.gz XPWBVSGIDXBMTH-VIFPVBQESA-N 1 2 221.260 0.107 20 30 BCEDLO C#CC[C@@H](COC)NC(=O)CNc1cccc[nH+]1 ZINC000913347957 640357705 /nfs/dbraw/zinc/35/77/05/640357705.db2.gz BGFMYJJNKILUKN-NSHDSACASA-N 1 2 247.298 0.648 20 30 BCEDLO C=CC[C@@H]([NH2+][C@@H](CC)CO)C(=O)OC ZINC000931773662 640365956 /nfs/dbraw/zinc/36/59/56/640365956.db2.gz UDLFMFQRXURJDA-DTWKUNHWSA-N 1 2 201.266 0.465 20 30 BCEDLO CC(C)C#CC(=O)N1CC[NH2+][C@H](c2cn[nH]c2)C1 ZINC000913453234 640372454 /nfs/dbraw/zinc/37/24/54/640372454.db2.gz LAUPHHIDJFLFHJ-LBPRGKRZSA-N 1 2 246.314 0.542 20 30 BCEDLO C#CCC(C)(C)C(=O)N1CC[N@@H+](C)[C@@H](CO)C1 ZINC000913545871 640388225 /nfs/dbraw/zinc/38/82/25/640388225.db2.gz CFCJAXFGYPNKEM-LLVKDONJSA-N 1 2 238.331 0.171 20 30 BCEDLO C#CCC(C)(C)C(=O)N1CC[N@H+](C)[C@@H](CO)C1 ZINC000913545871 640388232 /nfs/dbraw/zinc/38/82/32/640388232.db2.gz CFCJAXFGYPNKEM-LLVKDONJSA-N 1 2 238.331 0.171 20 30 BCEDLO C=C[C@](C)(CC)C(=O)N1CC[N@H+](C)[C@H](CO)C1 ZINC000913544871 640393863 /nfs/dbraw/zinc/39/38/63/640393863.db2.gz OIDONNQZMCXAHF-WCQYABFASA-N 1 2 240.347 0.724 20 30 BCEDLO C=C[C@](C)(CC)C(=O)N1CC[N@@H+](C)[C@H](CO)C1 ZINC000913544871 640393870 /nfs/dbraw/zinc/39/38/70/640393870.db2.gz OIDONNQZMCXAHF-WCQYABFASA-N 1 2 240.347 0.724 20 30 BCEDLO C=CCNC(=O)C[NH2+][C@@H](c1ncccn1)C1CC1 ZINC000932365650 640502082 /nfs/dbraw/zinc/50/20/82/640502082.db2.gz XUPYJEFDLRAURX-GFCCVEGCSA-N 1 2 246.314 0.820 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)C(C)(C)F)C1 ZINC001030049096 640546087 /nfs/dbraw/zinc/54/60/87/640546087.db2.gz YZHJDDUHVNBDOH-UHFFFAOYSA-N 1 2 212.268 0.558 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2cc(C)nn2C)C1 ZINC001030138294 640625553 /nfs/dbraw/zinc/62/55/53/640625553.db2.gz IUHSJQVGYPTSAL-UHFFFAOYSA-N 1 2 246.314 0.166 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)Cn2cc(C)cn2)C1 ZINC001030141601 640626320 /nfs/dbraw/zinc/62/63/20/640626320.db2.gz MXYVNPTUJVORPP-UHFFFAOYSA-N 1 2 246.314 0.015 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)c2ccnn2C)C1 ZINC001030145259 640631263 /nfs/dbraw/zinc/63/12/63/640631263.db2.gz VRXNEJZIBUNCMB-UHFFFAOYSA-N 1 2 234.303 0.410 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)[C@H]2CCCOC2)C1 ZINC001030160561 640643184 /nfs/dbraw/zinc/64/31/84/640643184.db2.gz RJXJEHQAOSKIPH-NSHDSACASA-N 1 2 236.315 0.237 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2cc(C#N)c[nH]2)C1 ZINC001030193666 640669062 /nfs/dbraw/zinc/66/90/62/640669062.db2.gz APXTXWLMLCSUCU-UHFFFAOYSA-N 1 2 242.282 0.324 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)[C@H](C)C2CC2)C1 ZINC001030194161 640671958 /nfs/dbraw/zinc/67/19/58/640671958.db2.gz KOEUZEVEOCSBPN-SNVBAGLBSA-N 1 2 220.316 0.856 20 30 BCEDLO C=CC[NH+]1CC(NC(=O)C[C@H]2CCCCO2)C1 ZINC001030205521 640679950 /nfs/dbraw/zinc/67/99/50/640679950.db2.gz GLPUSMXMLKQSHD-GFCCVEGCSA-N 1 2 238.331 0.932 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2ccn(C)c2)C1 ZINC001030215689 640688298 /nfs/dbraw/zinc/68/82/98/640688298.db2.gz XPFSNIQACSXLQQ-UHFFFAOYSA-N 1 2 231.299 0.462 20 30 BCEDLO CCn1c[nH+]c2c1CCN(C[C@H](O)CC#N)C2 ZINC000933253662 640689535 /nfs/dbraw/zinc/68/95/35/640689535.db2.gz JJFBOKAYBWWRGK-SNVBAGLBSA-N 1 2 234.303 0.536 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2cc[nH]c2)C1 ZINC001030354662 640784568 /nfs/dbraw/zinc/78/45/68/640784568.db2.gz IKKROTYEZMYZCX-UHFFFAOYSA-N 1 2 217.272 0.452 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)Cc2cnc(C)o2)C1 ZINC001030435143 640858822 /nfs/dbraw/zinc/85/88/22/640858822.db2.gz SHUXTRFEQYYTLC-UHFFFAOYSA-N 1 2 249.314 0.902 20 30 BCEDLO C#CC1(O)C[NH+](CCC2CCOCC2)C1 ZINC000934448986 641147656 /nfs/dbraw/zinc/14/76/56/641147656.db2.gz CRUZMIYAUJFGGO-UHFFFAOYSA-N 1 2 209.289 0.483 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)[C@@H]2C[C@@H](C)CO2)C1 ZINC001030700756 641279104 /nfs/dbraw/zinc/27/91/04/641279104.db2.gz ZHYAASNPLWXVQU-PWSUYJOCSA-N 1 2 238.331 0.788 20 30 BCEDLO C=CCC[NH+]1CC(NC(=O)c2cnco2)C1 ZINC001030759203 641337520 /nfs/dbraw/zinc/33/75/20/641337520.db2.gz KPMKVLASDDQUFA-UHFFFAOYSA-N 1 2 221.260 0.665 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)c2c(C)cnn2C)C1 ZINC001030808024 641361637 /nfs/dbraw/zinc/36/16/37/641361637.db2.gz HGBOIPGPFFFUEO-UHFFFAOYSA-N 1 2 248.330 0.719 20 30 BCEDLO C#CC[N@H+]1CCC[C@@H](NC(=O)C(F)F)C1 ZINC000923595894 641402397 /nfs/dbraw/zinc/40/23/97/641402397.db2.gz BXOWKZAEVLHIBD-MRVPVSSYSA-N 1 2 216.231 0.465 20 30 BCEDLO C#CC[N@@H+]1CCC[C@@H](NC(=O)C(F)F)C1 ZINC000923595894 641402399 /nfs/dbraw/zinc/40/23/99/641402399.db2.gz BXOWKZAEVLHIBD-MRVPVSSYSA-N 1 2 216.231 0.465 20 30 BCEDLO C=C1CCC(C(=O)NC2C[NH+](CCO)C2)CC1 ZINC001030903754 641412046 /nfs/dbraw/zinc/41/20/46/641412046.db2.gz UHZPYEMKTVATSX-UHFFFAOYSA-N 1 2 238.331 0.526 20 30 BCEDLO C=C1CC(C)(C(=O)NC2C[NH+](CCCO)C2)C1 ZINC001030916669 641422728 /nfs/dbraw/zinc/42/27/28/641422728.db2.gz ILMYNQNGVOZXQW-UHFFFAOYSA-N 1 2 238.331 0.526 20 30 BCEDLO N#Cc1nccn1CC[NH+]1CCOCC1 ZINC000089065051 641424191 /nfs/dbraw/zinc/42/41/91/641424191.db2.gz NSZBBFNLFBVPSY-UHFFFAOYSA-N 1 2 206.249 0.087 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2c(C)n[nH]c2C)C1 ZINC001031114736 641712777 /nfs/dbraw/zinc/71/27/77/641712777.db2.gz FTACLDZYILUIIB-UHFFFAOYSA-N 1 2 246.314 0.464 20 30 BCEDLO C=C(C)C[NH+]1CC(NC(=O)[C@]2(C)CCOC2)C1 ZINC001031148805 641736640 /nfs/dbraw/zinc/73/66/40/641736640.db2.gz SXYDRDGJPGBIQA-CYBMUJFWSA-N 1 2 238.331 0.790 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)[C@H]2C[C@]23CCOC3)C1 ZINC001031225223 641828990 /nfs/dbraw/zinc/82/89/90/641828990.db2.gz VUWKPGQDQGNPGG-OCCSQVGLSA-N 1 2 248.326 0.237 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)[C@@H]2C[C@@]23CCOC3)C1 ZINC001031225221 641829159 /nfs/dbraw/zinc/82/91/59/641829159.db2.gz VUWKPGQDQGNPGG-GXTWGEPZSA-N 1 2 248.326 0.237 20 30 BCEDLO C=C(C)C[NH+]1CCN(C(=O)c2ccnnc2)CC1 ZINC000950682831 641938670 /nfs/dbraw/zinc/93/86/70/641938670.db2.gz SKEZJWQTUFLHPN-UHFFFAOYSA-N 1 2 246.314 0.811 20 30 BCEDLO CC#CCN1CC(NC(=O)Cc2[nH]c[nH+]c2C)C1 ZINC001031316133 641947956 /nfs/dbraw/zinc/94/79/56/641947956.db2.gz HDQXPZJQKUZJNQ-UHFFFAOYSA-N 1 2 246.314 0.084 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2[nH]cnc2CC)C1 ZINC001031327159 641966930 /nfs/dbraw/zinc/96/69/30/641966930.db2.gz OGAXJFWUXPFQPL-UHFFFAOYSA-N 1 2 246.314 0.409 20 30 BCEDLO C=C[C@@H](C(=O)OC)N1CCc2c([nH+]cn2CC)C1 ZINC000933253642 642422817 /nfs/dbraw/zinc/42/28/17/642422817.db2.gz ILQRWDYJFACZCG-NSHDSACASA-N 1 2 249.314 0.989 20 30 BCEDLO CCS(=O)(=O)CC[NH2+]C[C@@H](C)C#N ZINC000233821262 642700339 /nfs/dbraw/zinc/70/03/39/642700339.db2.gz XOBBSYFCDSAQSB-QMMMGPOBSA-N 1 2 204.295 0.170 20 30 BCEDLO C=CC[N@H+]1CC[C@@H](C)[C@@H](NC(=O)c2cn[nH]n2)C1 ZINC000967158122 642796489 /nfs/dbraw/zinc/79/64/89/642796489.db2.gz SVBPJKZWAUBXOE-KOLCDFICSA-N 1 2 249.318 0.431 20 30 BCEDLO C=CC[N@@H+]1CC[C@@H](C)[C@@H](NC(=O)c2cn[nH]n2)C1 ZINC000967158122 642796492 /nfs/dbraw/zinc/79/64/92/642796492.db2.gz SVBPJKZWAUBXOE-KOLCDFICSA-N 1 2 249.318 0.431 20 30 BCEDLO C=CC[N@H+]1CC[C@@H](C)[C@@H](NC(=O)c2cnn[nH]2)C1 ZINC000967158122 642796498 /nfs/dbraw/zinc/79/64/98/642796498.db2.gz SVBPJKZWAUBXOE-KOLCDFICSA-N 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CNKRINQGXJLOJP-QWRGUYRKSA-N 1 2 245.282 0.597 20 30 BCEDLO C=CC[NH+]1CCN(C(=O)[C@@H]2C[C@@H](C)CO2)CC1 ZINC000949368387 643523898 /nfs/dbraw/zinc/52/38/98/643523898.db2.gz YATJBXDDMLRONH-NEPJUHHUSA-N 1 2 238.331 0.742 20 30 BCEDLO N#CCN1CCC(NC(=O)Cc2[nH]cc[nH+]2)CC1 ZINC001003842062 643954674 /nfs/dbraw/zinc/95/46/74/643954674.db2.gz GFZLXVJTMFUBNA-UHFFFAOYSA-N 1 2 247.302 0.056 20 30 BCEDLO Cn1c[nH+]cc1CNC(=O)N1CCC[C@@H](C#N)C1 ZINC000922516143 644006249 /nfs/dbraw/zinc/00/62/49/644006249.db2.gz ULWQHQQYSXINIW-JTQLQIEISA-N 1 2 247.302 0.865 20 30 BCEDLO C=C(C)C[C@@H](CO)NC(=O)Cc1[nH]c[nH+]c1C ZINC000922743705 644086371 /nfs/dbraw/zinc/08/63/71/644086371.db2.gz SSJHAXBMDRWYFP-JTQLQIEISA-N 1 2 237.303 0.704 20 30 BCEDLO C=C(C)C[NH+]1CCN(C(=O)c2cnn(C)n2)CC1 ZINC000951739282 644281123 /nfs/dbraw/zinc/28/11/23/644281123.db2.gz YJYGNLUDJQGCGE-UHFFFAOYSA-N 1 2 249.318 0.149 20 30 BCEDLO CC#CC[N@H+]1C[C@H]2CC[C@@H](C1)N2C(=O)COC ZINC001017273966 644600682 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645595482 /nfs/dbraw/zinc/59/54/82/645595482.db2.gz JJFPTWHFEIYZJL-JTQLQIEISA-N 1 2 248.286 0.770 20 30 BCEDLO C=CC[C@H](C(=O)OC)N1CCc2[nH+]c[nH]c2C1 ZINC000878627927 645822001 /nfs/dbraw/zinc/82/20/01/645822001.db2.gz BZQLHAZLZQXQNC-LLVKDONJSA-N 1 2 235.287 0.886 20 30 BCEDLO CC#CC(=O)N[C@H](CC)C[NH+]1CCOCC1 ZINC000928652247 645852360 /nfs/dbraw/zinc/85/23/60/645852360.db2.gz XBIGYAUSDODOLF-LLVKDONJSA-N 1 2 224.304 0.237 20 30 BCEDLO C#CC[C@H]1CCN(c2nc[nH+]c(N)c2OC)C1 ZINC000884595940 645876742 /nfs/dbraw/zinc/87/67/42/645876742.db2.gz QUPCIXRSMAPOKX-VIFPVBQESA-N 1 2 232.287 0.917 20 30 BCEDLO C#CC[C@H]1CCN(c2[nH+]cnc(N)c2OC)C1 ZINC000884595940 645876743 /nfs/dbraw/zinc/87/67/43/645876743.db2.gz QUPCIXRSMAPOKX-VIFPVBQESA-N 1 2 232.287 0.917 20 30 BCEDLO CC[N@H+](CCC#N)C[C@@H](O)C1(O)CCCC1 ZINC000929775478 646303358 /nfs/dbraw/zinc/30/33/58/646303358.db2.gz LVRYIHIISIKEAR-LLVKDONJSA-N 1 2 226.320 0.888 20 30 BCEDLO CC[N@@H+](CCC#N)C[C@@H](O)C1(O)CCCC1 ZINC000929775478 646303360 /nfs/dbraw/zinc/30/33/60/646303360.db2.gz LVRYIHIISIKEAR-LLVKDONJSA-N 1 2 226.320 0.888 20 30 BCEDLO C[N@H+](CCC#N)C[C@H](O)C1(O)CCCC1 ZINC000929809692 646324933 /nfs/dbraw/zinc/32/49/33/646324933.db2.gz RRBNWOSYQRWLST-JTQLQIEISA-N 1 2 212.293 0.498 20 30 BCEDLO C[N@@H+](CCC#N)C[C@H](O)C1(O)CCCC1 ZINC000929809692 646324938 /nfs/dbraw/zinc/32/49/38/646324938.db2.gz RRBNWOSYQRWLST-JTQLQIEISA-N 1 2 212.293 0.498 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@H]1CCCCO1 ZINC001038154890 711753102 /nfs/dbraw/zinc/75/31/02/711753102.db2.gz QDRLQWHZXWTPAP-NWDGAFQWSA-N 1 2 236.315 0.379 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@H]1CCCCO1 ZINC001038154890 711753105 /nfs/dbraw/zinc/75/31/05/711753105.db2.gz QDRLQWHZXWTPAP-NWDGAFQWSA-N 1 2 236.315 0.379 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@@H]1CCC1(F)F ZINC001038390173 711825075 /nfs/dbraw/zinc/82/50/75/711825075.db2.gz HHKSZDWWFWKOMI-UWVGGRQHSA-N 1 2 242.269 0.855 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@@H]1CCC1(F)F ZINC001038390173 711825077 /nfs/dbraw/zinc/82/50/77/711825077.db2.gz HHKSZDWWFWKOMI-UWVGGRQHSA-N 1 2 242.269 0.855 20 30 BCEDLO C#CCCNC(=O)CCCn1cc[nH+]c1 ZINC000733246880 711903646 /nfs/dbraw/zinc/90/36/46/711903646.db2.gz SVIDVHOPKXHDCC-UHFFFAOYSA-N 1 2 205.261 0.803 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+](C)[C@@H]1CCC[C@H]1O ZINC000708767140 712198727 /nfs/dbraw/zinc/19/87/27/712198727.db2.gz OCXHHIQEZXJEHJ-OPRDCNLKSA-N 1 2 213.277 0.559 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+](C)[C@@H]1CCC[C@H]1O ZINC000708767140 712198728 /nfs/dbraw/zinc/19/87/28/712198728.db2.gz OCXHHIQEZXJEHJ-OPRDCNLKSA-N 1 2 213.277 0.559 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+](C)[C@@H]1CCC[C@H]1O ZINC000708834832 712199960 /nfs/dbraw/zinc/19/99/60/712199960.db2.gz OCXHHIQEZXJEHJ-IVZWLZJFSA-N 1 2 213.277 0.559 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+](C)[C@@H]1CCC[C@H]1O ZINC000708834832 712199961 /nfs/dbraw/zinc/19/99/61/712199961.db2.gz OCXHHIQEZXJEHJ-IVZWLZJFSA-N 1 2 213.277 0.559 20 30 BCEDLO C#CCCS(=O)(=O)N1CC[N@@H+](CC)[C@H](C)C1 ZINC000711065723 712278115 /nfs/dbraw/zinc/27/81/15/712278115.db2.gz VBKXJOJELGMTBK-LLVKDONJSA-N 1 2 244.360 0.366 20 30 BCEDLO C#CCCS(=O)(=O)N1CC[N@H+](CC)[C@H](C)C1 ZINC000711065723 712278116 /nfs/dbraw/zinc/27/81/16/712278116.db2.gz VBKXJOJELGMTBK-LLVKDONJSA-N 1 2 244.360 0.366 20 30 BCEDLO C=C(CC)C[N@H+](C)CCS(C)(=O)=O ZINC000379391225 712381315 /nfs/dbraw/zinc/38/13/15/712381315.db2.gz PFNSUELCIHWZDQ-UHFFFAOYSA-N 1 2 205.323 0.929 20 30 BCEDLO C=C(CC)C[N@@H+](C)CCS(C)(=O)=O ZINC000379391225 712381316 /nfs/dbraw/zinc/38/13/16/712381316.db2.gz PFNSUELCIHWZDQ-UHFFFAOYSA-N 1 2 205.323 0.929 20 30 BCEDLO C#CC(=O)N1CCC[C@@H](n2cc[nH+]c2)C1 ZINC000754003793 712405889 /nfs/dbraw/zinc/40/58/89/712405889.db2.gz BGTBWPZCDUQLIO-SNVBAGLBSA-N 1 2 203.245 0.680 20 30 BCEDLO C#CCOCC[NH2+][C@H](C)c1nc(C)no1 ZINC000380361140 712897074 /nfs/dbraw/zinc/89/70/74/712897074.db2.gz YMZDJBBINKDSAG-MRVPVSSYSA-N 1 2 209.249 0.678 20 30 BCEDLO C#C[C@@H]([NH2+]Cc1ccn(C)n1)[C@@H]1CCCO1 ZINC000381602288 710660923 /nfs/dbraw/zinc/66/09/23/710660923.db2.gz OMFHRPZNWIITCJ-NEPJUHHUSA-N 1 2 219.288 0.691 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cc[nH]c1C ZINC001038157429 710676249 /nfs/dbraw/zinc/67/62/49/710676249.db2.gz KOXVJQKOWPXSTL-NSHDSACASA-N 1 2 231.299 0.760 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cc[nH]c1C ZINC001038157429 710676251 /nfs/dbraw/zinc/67/62/51/710676251.db2.gz KOXVJQKOWPXSTL-NSHDSACASA-N 1 2 231.299 0.760 20 30 BCEDLO C=CC[N@H+]1CC[C@H]1CNC(=O)c1coc(C)n1 ZINC001038175699 710676276 /nfs/dbraw/zinc/67/62/76/710676276.db2.gz SQDMTBWDOALEMX-JTQLQIEISA-N 1 2 235.287 0.973 20 30 BCEDLO C=CC[N@@H+]1CC[C@H]1CNC(=O)c1coc(C)n1 ZINC001038175699 710676279 /nfs/dbraw/zinc/67/62/79/710676279.db2.gz SQDMTBWDOALEMX-JTQLQIEISA-N 1 2 235.287 0.973 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1ccc(C#N)[nH]1 ZINC001038171491 710676319 /nfs/dbraw/zinc/67/63/19/710676319.db2.gz ZVZXIWCGCCFHFZ-NSHDSACASA-N 1 2 242.282 0.324 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1ccc(C#N)[nH]1 ZINC001038171491 710676321 /nfs/dbraw/zinc/67/63/21/710676321.db2.gz ZVZXIWCGCCFHFZ-NSHDSACASA-N 1 2 242.282 0.324 20 30 BCEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1n[nH]cc1C ZINC001038242661 710679921 /nfs/dbraw/zinc/67/99/21/710679921.db2.gz BZRDDFKFXOQMIT-LLVKDONJSA-N 1 2 246.314 0.546 20 30 BCEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1n[nH]cc1C ZINC001038242661 710679924 /nfs/dbraw/zinc/67/99/24/710679924.db2.gz BZRDDFKFXOQMIT-LLVKDONJSA-N 1 2 246.314 0.546 20 30 BCEDLO C=CC[N@H+]1CC[C@H]1CNC(=O)c1cnn(CC)n1 ZINC001038231440 710680927 /nfs/dbraw/zinc/68/09/27/710680927.db2.gz OLUUNJIUYQKOKS-JTQLQIEISA-N 1 2 249.318 0.288 20 30 BCEDLO C=CC[N@@H+]1CC[C@H]1CNC(=O)c1cnn(CC)n1 ZINC001038231440 710680931 /nfs/dbraw/zinc/68/09/31/710680931.db2.gz OLUUNJIUYQKOKS-JTQLQIEISA-N 1 2 249.318 0.288 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1ccsn1 ZINC001038395960 710685523 /nfs/dbraw/zinc/68/55/23/710685523.db2.gz VRIYHEZXBZGLGA-JTQLQIEISA-N 1 2 249.339 0.971 20 30 BCEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1ccsn1 ZINC001038395960 710685524 /nfs/dbraw/zinc/68/55/24/710685524.db2.gz VRIYHEZXBZGLGA-JTQLQIEISA-N 1 2 249.339 0.971 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cccnc1C ZINC001038651569 710700202 /nfs/dbraw/zinc/70/02/02/710700202.db2.gz PFSIEABQNNNYJK-GFCCVEGCSA-N 1 2 243.310 0.827 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cccnc1C ZINC001038651569 710700205 /nfs/dbraw/zinc/70/02/05/710700205.db2.gz PFSIEABQNNNYJK-GFCCVEGCSA-N 1 2 243.310 0.827 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1[nH]c(C)nc1C ZINC001038709668 710700960 /nfs/dbraw/zinc/70/09/60/710700960.db2.gz HCUZLIIHJVDNCC-NSHDSACASA-N 1 2 246.314 0.464 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1[nH]c(C)nc1C ZINC001038709668 710700964 /nfs/dbraw/zinc/70/09/64/710700964.db2.gz HCUZLIIHJVDNCC-NSHDSACASA-N 1 2 246.314 0.464 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@H]1OCC[C@H]1C ZINC001038706010 710701531 /nfs/dbraw/zinc/70/15/31/710701531.db2.gz SEMOKLYQGZPVQL-UTUOFQBUSA-N 1 2 236.315 0.235 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@H]1OCC[C@H]1C ZINC001038706010 710701537 /nfs/dbraw/zinc/70/15/37/710701537.db2.gz SEMOKLYQGZPVQL-UTUOFQBUSA-N 1 2 236.315 0.235 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@H]1CC12CC2 ZINC001038746638 710704659 /nfs/dbraw/zinc/70/46/59/710704659.db2.gz RLPYPQQGTIPHMZ-GHMZBOCLSA-N 1 2 218.300 0.610 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@H]1CC12CC2 ZINC001038746638 710704662 /nfs/dbraw/zinc/70/46/62/710704662.db2.gz RLPYPQQGTIPHMZ-GHMZBOCLSA-N 1 2 218.300 0.610 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1c[nH]cc1C ZINC001039009368 710718612 /nfs/dbraw/zinc/71/86/12/710718612.db2.gz RHTUKTOPIJUGGL-LLVKDONJSA-N 1 2 231.299 0.760 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1c[nH]cc1C ZINC001039009368 710718619 /nfs/dbraw/zinc/71/86/19/710718619.db2.gz RHTUKTOPIJUGGL-LLVKDONJSA-N 1 2 231.299 0.760 20 30 BCEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1[nH]cnc1C ZINC001039087570 710719414 /nfs/dbraw/zinc/71/94/14/710719414.db2.gz SXNPTLBWPVROTI-NSHDSACASA-N 1 2 246.314 0.546 20 30 BCEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1[nH]cnc1C ZINC001039087570 710719417 /nfs/dbraw/zinc/71/94/17/710719417.db2.gz SXNPTLBWPVROTI-NSHDSACASA-N 1 2 246.314 0.546 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)[C@H]2C[C@@H]2C)C1 ZINC001042433513 710783458 /nfs/dbraw/zinc/78/34/58/710783458.db2.gz ZADPVGLXVFGOQO-ONGXEEELSA-N 1 2 208.305 0.971 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)c2cc(C)on2)C1 ZINC001042454368 710783849 /nfs/dbraw/zinc/78/38/49/710783849.db2.gz WXXFARXKQBURFK-UHFFFAOYSA-N 1 2 247.298 0.763 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)c2ccon2)C1 ZINC001042513007 710789838 /nfs/dbraw/zinc/78/98/38/710789838.db2.gz GOSFUZMRFMTUOI-UHFFFAOYSA-N 1 2 233.271 0.454 20 30 BCEDLO C#CCC[NH+]1CC(N(C)C(=O)c2cn(C)cn2)C1 ZINC001042614338 710794855 /nfs/dbraw/zinc/79/48/55/710794855.db2.gz KKEDXYBAWQBOSK-UHFFFAOYSA-N 1 2 246.314 0.200 20 30 BCEDLO C=CC[NH+]1CC(N(C)C(=O)[C@@H]2CC2(F)F)C1 ZINC001042692560 710797154 /nfs/dbraw/zinc/79/71/54/710797154.db2.gz RJNZWFBGPGWUSG-VIFPVBQESA-N 1 2 230.258 0.970 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@@H+]1CCOC[C@H](C)C1 ZINC000399104411 710911981 /nfs/dbraw/zinc/91/19/81/710911981.db2.gz IUKNZXUNMHILNB-NXEZZACHSA-N 1 2 213.277 0.682 20 30 BCEDLO C=C[C@H](C(=O)OC)[N@H+]1CCOC[C@H](C)C1 ZINC000399104411 710911983 /nfs/dbraw/zinc/91/19/83/710911983.db2.gz IUKNZXUNMHILNB-NXEZZACHSA-N 1 2 213.277 0.682 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@@H+]1CCOC[C@H](C)C1 ZINC000399104418 710912004 /nfs/dbraw/zinc/91/20/04/710912004.db2.gz IUKNZXUNMHILNB-ZJUUUORDSA-N 1 2 213.277 0.682 20 30 BCEDLO C=C[C@@H](C(=O)OC)[N@H+]1CCOC[C@H](C)C1 ZINC000399104418 710912007 /nfs/dbraw/zinc/91/20/07/710912007.db2.gz IUKNZXUNMHILNB-ZJUUUORDSA-N 1 2 213.277 0.682 20 30 BCEDLO C#CCC[NH+]1CC2(C1)C[C@H](NC(=O)C1CC1)CO2 ZINC001053713716 710921225 /nfs/dbraw/zinc/92/12/25/710921225.db2.gz PSTRCPSGPLAWSX-LBPRGKRZSA-N 1 2 248.326 0.379 20 30 BCEDLO C=C(C)C[NH+]1CC2(C1)C[C@H](NC(=O)CC)CO2 ZINC001053707376 710921540 /nfs/dbraw/zinc/92/15/40/710921540.db2.gz GXCHEIHMGNCBNC-NSHDSACASA-N 1 2 238.331 0.932 20 30 BCEDLO C=CCC[N@@H+]1CCn2ncc(CNC(C)=O)c2C1 ZINC001069848781 711071894 /nfs/dbraw/zinc/07/18/94/711071894.db2.gz OMWPWEXHTWOVDM-UHFFFAOYSA-N 1 2 248.330 0.911 20 30 BCEDLO C=CCC[N@H+]1CCn2ncc(CNC(C)=O)c2C1 ZINC001069848781 711071897 /nfs/dbraw/zinc/07/18/97/711071897.db2.gz OMWPWEXHTWOVDM-UHFFFAOYSA-N 1 2 248.330 0.911 20 30 BCEDLO C[N@H+](CC[S@](C)=O)[C@H]1CCC[C@H]1C#N ZINC000399931080 711437249 /nfs/dbraw/zinc/43/72/49/711437249.db2.gz JRPBTFYFTRRKIO-BHDSKKPTSA-N 1 2 214.334 0.989 20 30 BCEDLO C[N@@H+](CC[S@](C)=O)[C@H]1CCC[C@H]1C#N ZINC000399931080 711437250 /nfs/dbraw/zinc/43/72/50/711437250.db2.gz JRPBTFYFTRRKIO-BHDSKKPTSA-N 1 2 214.334 0.989 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1[nH]cnc1C ZINC001039082844 710719044 /nfs/dbraw/zinc/71/90/44/710719044.db2.gz RSZYYOMYYBZPET-JTQLQIEISA-N 1 2 232.287 0.155 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1[nH]cnc1C ZINC001039082844 710719047 /nfs/dbraw/zinc/71/90/47/710719047.db2.gz RSZYYOMYYBZPET-JTQLQIEISA-N 1 2 232.287 0.155 20 30 BCEDLO C#CC[N@H+]1CC[C@@](C)(NC(=O)c2ccns2)C1 ZINC001046358164 710859886 /nfs/dbraw/zinc/85/98/86/710859886.db2.gz YTAIPTMNBBVMGA-GFCCVEGCSA-N 1 2 249.339 0.971 20 30 BCEDLO C#CC[N@@H+]1CC[C@@](C)(NC(=O)c2ccns2)C1 ZINC001046358164 710859889 /nfs/dbraw/zinc/85/98/89/710859889.db2.gz YTAIPTMNBBVMGA-GFCCVEGCSA-N 1 2 249.339 0.971 20 30 BCEDLO C=C(C)C[N@@H+]1CCO[C@@H]2CCN(C(C)=O)C[C@@H]21 ZINC001074113411 711441359 /nfs/dbraw/zinc/44/13/59/711441359.db2.gz DCEULCDUECVXJV-QWHCGFSZSA-N 1 2 238.331 0.884 20 30 BCEDLO C=C(C)C[N@H+]1CCO[C@@H]2CCN(C(C)=O)C[C@@H]21 ZINC001074113411 711441360 /nfs/dbraw/zinc/44/13/60/711441360.db2.gz DCEULCDUECVXJV-QWHCGFSZSA-N 1 2 238.331 0.884 20 30 BCEDLO C=C(C)C[N@@H+]1CCO[C@@H]2CCN(C(C)=O)C[C@H]21 ZINC001074113406 711441414 /nfs/dbraw/zinc/44/14/14/711441414.db2.gz DCEULCDUECVXJV-CHWSQXEVSA-N 1 2 238.331 0.884 20 30 BCEDLO C=C(C)C[N@H+]1CCO[C@@H]2CCN(C(C)=O)C[C@H]21 ZINC001074113406 711441415 /nfs/dbraw/zinc/44/14/15/711441415.db2.gz DCEULCDUECVXJV-CHWSQXEVSA-N 1 2 238.331 0.884 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)C1CC(F)(F)C1 ZINC001038145338 711692941 /nfs/dbraw/zinc/69/29/41/711692941.db2.gz KDARKYQOWDPNQK-JTQLQIEISA-N 1 2 242.269 0.855 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)C1CC(F)(F)C1 ZINC001038145338 711692944 /nfs/dbraw/zinc/69/29/44/711692944.db2.gz KDARKYQOWDPNQK-JTQLQIEISA-N 1 2 242.269 0.855 20 30 BCEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cn(C)nc1C ZINC001038115676 711800517 /nfs/dbraw/zinc/80/05/17/711800517.db2.gz XQMDDEAGTFNHJI-LLVKDONJSA-N 1 2 246.314 0.166 20 30 BCEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cn(C)nc1C ZINC001038115676 711800518 /nfs/dbraw/zinc/80/05/18/711800518.db2.gz XQMDDEAGTFNHJI-LLVKDONJSA-N 1 2 246.314 0.166 20 30 BCEDLO C[C@@H](C#N)C(=O)N1CC[NH2+][C@H](c2cnn(C)c2)C1 ZINC000913470510 711822600 /nfs/dbraw/zinc/82/26/00/711822600.db2.gz XYOLTOFLGMIUHR-ONGXEEELSA-N 1 2 247.302 0.053 20 30 BCEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)C1=COCCC1 ZINC001038099688 711825222 /nfs/dbraw/zinc/82/52/22/711825222.db2.gz MTCQDUYGRBVOOY-LBPRGKRZSA-N 1 2 234.299 0.504 20 30 BCEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)C1=COCCC1 ZINC001038099688 711825223 /nfs/dbraw/zinc/82/52/23/711825223.db2.gz MTCQDUYGRBVOOY-LBPRGKRZSA-N 1 2 234.299 0.504 20 30 BCEDLO C#CCC[NH+]1CC(NC(=O)c2cnn(C)c2C)C1 ZINC001030106589 711826612 /nfs/dbraw/zinc/82/66/12/711826612.db2.gz DJGPKQUJXKKAGB-UHFFFAOYSA-N 1 2 246.314 0.166 20 30 BCEDLO C#CC1(O)CC[NH+](Cc2nonc2C)CC1 ZINC000708114402 711951343 /nfs/dbraw/zinc/95/13/43/711951343.db2.gz OFGZKGWLOGXQOT-UHFFFAOYSA-N 1 2 221.260 0.338 20 30 BCEDLO C=CC[N@@H+]1CC[C@H]1CNC(=O)c1ccon1 ZINC001038082759 711951786 /nfs/dbraw/zinc/95/17/86/711951786.db2.gz HALZZBQAUKSHHG-VIFPVBQESA-N 1 2 221.260 0.665 20 30 BCEDLO C=CC[N@H+]1CC[C@H]1CNC(=O)c1ccon1 ZINC001038082759 711951788 /nfs/dbraw/zinc/95/17/88/711951788.db2.gz HALZZBQAUKSHHG-VIFPVBQESA-N 1 2 221.260 0.665 20 30 BCEDLO C=CC[N@@H+]1CCO[C@H](CNC(=O)C2CC2)C1 ZINC001035266402 712123073 /nfs/dbraw/zinc/12/30/73/712123073.db2.gz PRYWOJFSUHYDOP-LLVKDONJSA-N 1 2 224.304 0.399 20 30 BCEDLO C=CC[N@H+]1CCO[C@H](CNC(=O)C2CC2)C1 ZINC001035266402 712123074 /nfs/dbraw/zinc/12/30/74/712123074.db2.gz PRYWOJFSUHYDOP-LLVKDONJSA-N 1 2 224.304 0.399 20 30 BCEDLO C=CC[N@@H+]1CCO[C@H](CNC(=O)c2cc[nH]c2)C1 ZINC001035375487 712130718 /nfs/dbraw/zinc/13/07/18/712130718.db2.gz PIJNREFGBUHWNG-GFCCVEGCSA-N 1 2 249.314 0.631 20 30 BCEDLO C=CC[N@H+]1CCO[C@H](CNC(=O)c2cc[nH]c2)C1 ZINC001035375487 712130720 /nfs/dbraw/zinc/13/07/20/712130720.db2.gz PIJNREFGBUHWNG-GFCCVEGCSA-N 1 2 249.314 0.631 20 30 BCEDLO CCOC[C@@H]1C[N@H+](CCO[C@@H](C)C#N)CCO1 ZINC000705792622 712137266 /nfs/dbraw/zinc/13/72/66/712137266.db2.gz CZIRYMDRYWGHEF-RYUDHWBXSA-N 1 2 242.319 0.652 20 30 BCEDLO CCOC[C@@H]1C[N@@H+](CCO[C@@H](C)C#N)CCO1 ZINC000705792622 712137267 /nfs/dbraw/zinc/13/72/67/712137267.db2.gz CZIRYMDRYWGHEF-RYUDHWBXSA-N 1 2 242.319 0.652 20 30 BCEDLO C#CC1(O)CC[NH+](Cc2nc(C)no2)CC1 ZINC000708112925 712181890 /nfs/dbraw/zinc/18/18/90/712181890.db2.gz DUSWGPJGDIRBOM-UHFFFAOYSA-N 1 2 221.260 0.338 20 30 BCEDLO C#CCNC(=O)C[N@@H+]1CCO[C@H](C(C)(C)C)C1 ZINC000708881116 712202724 /nfs/dbraw/zinc/20/27/24/712202724.db2.gz VYFZNXFSGFWUJK-NSHDSACASA-N 1 2 238.331 0.483 20 30 BCEDLO C#CCNC(=O)C[N@H+]1CCO[C@H](C(C)(C)C)C1 ZINC000708881116 712202725 /nfs/dbraw/zinc/20/27/25/712202725.db2.gz VYFZNXFSGFWUJK-NSHDSACASA-N 1 2 238.331 0.483 20 30 BCEDLO C#CC[C@@H](COC)NC(=O)CCn1cc[nH+]c1 ZINC000716797506 712574705 /nfs/dbraw/zinc/57/47/05/712574705.db2.gz DWJKUNPJFXATAO-NSHDSACASA-N 1 2 235.287 0.428 20 30 BCEDLO C=CCC1(O)CCN(C(=O)Cn2cc[nH+]c2)CC1 ZINC000717842996 712692574 /nfs/dbraw/zinc/69/25/74/712692574.db2.gz YWRXTKSIAISHQR-UHFFFAOYSA-N 1 2 249.314 0.813 20 30 BCEDLO C[C@H](C[NH+]1CCOCC1)N1CCC[C@H](C#N)C1 ZINC000932152221 712715408 /nfs/dbraw/zinc/71/54/08/712715408.db2.gz HVHORWCMYJQVJN-CHWSQXEVSA-N 1 2 237.347 0.943 20 30 BCEDLO C[C@H](CN1CCOCC1)[N@@H+]1CCC[C@H](C#N)C1 ZINC000932152221 712715409 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