smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](CC(N)=O)[N@H+](C)Cc1c(Cl)ccc(O)c1Cl ZINC000952978689 815089693 /nfs/dbraw/zinc/08/96/93/815089693.db2.gz BTYZYFNTMJLEDH-ZETCQYMHSA-N 1 2 291.178 2.395 50 0 CEAALO C[C@@H](CC(N)=O)[N@@H+](C)Cc1c(Cl)ccc(O)c1Cl ZINC000952978689 815089703 /nfs/dbraw/zinc/08/97/03/815089703.db2.gz BTYZYFNTMJLEDH-ZETCQYMHSA-N 1 2 291.178 2.395 50 0 CEAALO C[C@@H]([NH2+][C@@H](C)c1ncn(C)n1)[C@@H](C)OCc1ccccc1 ZINC000585093622 813674180 /nfs/dbraw/zinc/67/41/80/813674180.db2.gz PFKQFEHWBKDGDY-HZSPNIEDSA-N 1 2 288.395 2.460 50 0 CEAALO CCOc1cccc(CNC(=O)CNc2cccc[nH+]2)c1 ZINC000585121709 813685210 /nfs/dbraw/zinc/68/52/10/813685210.db2.gz XBIHQYYMVQDTTB-UHFFFAOYSA-N 1 2 285.347 2.209 50 0 CEAALO C[C@@H]1C[C@@H](C(=O)N[C@H](CO)c2c[nH+]cn2C)CC(C)(C)C1 ZINC000585131410 813696379 /nfs/dbraw/zinc/69/63/79/813696379.db2.gz VJGQMRVUNBNDMR-JHJVBQTASA-N 1 2 293.411 2.032 50 0 CEAALO Cc1cc(N2CC[C@@]3(CCOC3)C2)nc(C2CC2)[nH+]1 ZINC000096462126 230378009 /nfs/dbraw/zinc/37/80/09/230378009.db2.gz LREZILGMUBNPRH-OAHLLOKOSA-N 1 2 259.353 2.279 50 0 CEAALO Cc1noc(NCc2ccc(-n3cc[nH+]c3)cc2)n1 ZINC000095976661 185051003 /nfs/dbraw/zinc/05/10/03/185051003.db2.gz DWDSZCNHZXPMEJ-UHFFFAOYSA-N 1 2 255.281 2.176 50 0 CEAALO Cc1nc([C@H]([NH3+])c2ccccc2OC(F)(F)F)no1 ZINC000036762230 361855978 /nfs/dbraw/zinc/85/59/78/361855978.db2.gz YZYOFMIIYXVURP-SECBINFHSA-N 1 2 273.214 2.325 50 0 CEAALO OCCNc1nc(NC2CCCC2)c2ccccc2[nH+]1 ZINC000041152391 362022516 /nfs/dbraw/zinc/02/25/16/362022516.db2.gz NJEQUBCBUKICKT-UHFFFAOYSA-N 1 2 272.352 2.389 50 0 CEAALO CN(C)c1ccc(CNC(=O)N2CCc3ccccc32)c[nH+]1 ZINC000043229299 362139648 /nfs/dbraw/zinc/13/96/48/362139648.db2.gz SAFUNIBQMUAZPK-UHFFFAOYSA-N 1 2 296.374 2.420 50 0 CEAALO C[C@@H]1NC(=S)N(c2cccc(Oc3cc[nH+]cc3)c2)C1=O ZINC000072280929 343802860 /nfs/dbraw/zinc/80/28/60/343802860.db2.gz MTTYWQSRYCOMAX-JTQLQIEISA-N 1 2 299.355 2.484 50 0 CEAALO Cc1noc([C@H](C)[N@@H+]2CC[C@H](C(=O)OC(C)(C)C)C2)n1 ZINC000075105001 343837776 /nfs/dbraw/zinc/83/77/76/343837776.db2.gz NVCATJFLQMHUFQ-ONGXEEELSA-N 1 2 281.356 2.103 50 0 CEAALO Cc1noc([C@H](C)[N@H+]2CC[C@H](C(=O)OC(C)(C)C)C2)n1 ZINC000075105001 343837777 /nfs/dbraw/zinc/83/77/77/343837777.db2.gz NVCATJFLQMHUFQ-ONGXEEELSA-N 1 2 281.356 2.103 50 0 CEAALO Cc1cccc(COC(=O)c2ccnc(-n3cc[nH+]c3)c2)n1 ZINC000097098239 344242995 /nfs/dbraw/zinc/24/29/95/344242995.db2.gz PUTYICVEMLFPJR-UHFFFAOYSA-N 1 2 294.314 2.328 50 0 CEAALO C[C@@H]1C[N@H+](Cc2ccc([S@](C)=O)cc2)C(C)(C)CO1 ZINC000170079465 344484193 /nfs/dbraw/zinc/48/41/93/344484193.db2.gz JXOBDINCXADLPF-BLVKFPJESA-N 1 2 281.421 2.423 50 0 CEAALO C[C@@H]1C[N@@H+](Cc2ccc([S@](C)=O)cc2)C(C)(C)CO1 ZINC000170079465 344484194 /nfs/dbraw/zinc/48/41/94/344484194.db2.gz JXOBDINCXADLPF-BLVKFPJESA-N 1 2 281.421 2.423 50 0 CEAALO CCc1cnc(C[NH2+][C@H]2CCN(C(=O)OC(C)(C)C)C2)o1 ZINC000170601628 344486026 /nfs/dbraw/zinc/48/60/26/344486026.db2.gz SVMKOCKISYUJRY-NSHDSACASA-N 1 2 295.383 2.336 50 0 CEAALO CC[C@H]([NH2+]C1CCN(c2cccs2)CC1)C(=O)OC ZINC000192856886 344517715 /nfs/dbraw/zinc/51/77/15/344517715.db2.gz OMCFYZLEVHAIDS-LBPRGKRZSA-N 1 2 282.409 2.258 50 0 CEAALO Cc1cccc(C2(C(=O)N(C)Cc3[nH+]ccn3C)CC2)c1 ZINC000053154254 362484560 /nfs/dbraw/zinc/48/45/60/362484560.db2.gz SHUWFMBIUWJJAB-UHFFFAOYSA-N 1 2 283.375 2.419 50 0 CEAALO COCc1[nH+]cc(C)n1[C@H]1CCN(C(=O)C2CCCC2)C1 ZINC000409421149 344887651 /nfs/dbraw/zinc/88/76/51/344887651.db2.gz PXSFTTPKOVOUMO-AWEZNQCLSA-N 1 2 291.395 2.302 50 0 CEAALO CCc1[nH]nc(C(=O)NCc2cn3c(cccc3C)[nH+]2)c1C ZINC000584898311 345002728 /nfs/dbraw/zinc/00/27/28/345002728.db2.gz SAVFCMVEASYKMY-UHFFFAOYSA-N 1 2 297.362 2.167 50 0 CEAALO COc1cccc2ncn([C@H](C)c3[nH]c(C)c[nH+]3)c(=O)c21 ZINC000584901107 345003495 /nfs/dbraw/zinc/00/34/95/345003495.db2.gz DLJCTCOOQUIOSY-SNVBAGLBSA-N 1 2 284.319 2.046 50 0 CEAALO Cc1cc(C)c(CNC(=O)CCCc2cn[nH]c2)c[nH+]1 ZINC000584900583 345003536 /nfs/dbraw/zinc/00/35/36/345003536.db2.gz HLIAOILUDKNUTB-UHFFFAOYSA-N 1 2 272.352 2.061 50 0 CEAALO Cn1c[nH+]cc1/C=C/C(=O)Nc1ccc2c(c1)CCCN2 ZINC000585136612 345007124 /nfs/dbraw/zinc/00/71/24/345007124.db2.gz MXJKZUXCOBXKKE-FNORWQNLSA-N 1 2 282.347 2.430 50 0 CEAALO CC[C@H](CO)[N@H+](Cc1ccsc1)Cc1c[nH]cn1 ZINC000055387347 362550823 /nfs/dbraw/zinc/55/08/23/362550823.db2.gz XWBYBVSUZJFSMN-CYBMUJFWSA-N 1 2 265.382 2.244 50 0 CEAALO CC[C@H](CO)[N@@H+](Cc1ccsc1)Cc1c[nH]cn1 ZINC000055387347 362550826 /nfs/dbraw/zinc/55/08/26/362550826.db2.gz XWBYBVSUZJFSMN-CYBMUJFWSA-N 1 2 265.382 2.244 50 0 CEAALO CC[C@H](CO)[N@@H+](Cc1ccsc1)Cc1cnc[nH]1 ZINC000055387347 362550832 /nfs/dbraw/zinc/55/08/32/362550832.db2.gz XWBYBVSUZJFSMN-CYBMUJFWSA-N 1 2 265.382 2.244 50 0 CEAALO CC[C@H](CO)[N@H+](Cc1ccsc1)Cc1cnc[nH]1 ZINC000055387347 362550834 /nfs/dbraw/zinc/55/08/34/362550834.db2.gz XWBYBVSUZJFSMN-CYBMUJFWSA-N 1 2 265.382 2.244 50 0 CEAALO Cc1ccc(C)c(O[C@@H](C)C(=O)NCCn2cc[nH+]c2)c1 ZINC000055108509 362543996 /nfs/dbraw/zinc/54/39/96/362543996.db2.gz VFQRSVWXSTZNRG-AWEZNQCLSA-N 1 2 287.363 2.084 50 0 CEAALO NC(=O)[C@H]1CCCC[N@@H+]1Cc1nc2ccccc2s1 ZINC000057364824 362580457 /nfs/dbraw/zinc/58/04/57/362580457.db2.gz CKKWCJXVGUHCJR-LLVKDONJSA-N 1 2 275.377 2.136 50 0 CEAALO NC(=O)[C@H]1CCCC[N@H+]1Cc1nc2ccccc2s1 ZINC000057364824 362580461 /nfs/dbraw/zinc/58/04/61/362580461.db2.gz CKKWCJXVGUHCJR-LLVKDONJSA-N 1 2 275.377 2.136 50 0 CEAALO CCCOc1cccc(C(=O)N[C@H]2CCc3[nH+]ccn3C2)c1 ZINC000097197517 185560039 /nfs/dbraw/zinc/56/00/39/185560039.db2.gz AHGYWSBJGCPKMK-AWEZNQCLSA-N 1 2 299.374 2.417 50 0 CEAALO C[C@@H](C(=O)[O-])[NH+]1CCC(c2[nH]c3ccccc3[nH+]2)CC1 ZINC000058031023 362605832 /nfs/dbraw/zinc/60/58/32/362605832.db2.gz ZZHXPTDWWBVQFE-JTQLQIEISA-N 1 2 273.336 2.215 50 0 CEAALO Cn1cc[nH+]c1CSc1nc(-c2ccccc2)cn1N ZINC000059337736 362647873 /nfs/dbraw/zinc/64/78/73/362647873.db2.gz FNYGNYJATONELB-UHFFFAOYSA-N 1 2 285.376 2.290 50 0 CEAALO COCCC[N@@H+]1CCC[C@H]1c1noc(C2CC2)n1 ZINC000083902526 539481689 /nfs/dbraw/zinc/48/16/89/539481689.db2.gz FQFYINKCOYGKMA-NSHDSACASA-N 1 2 251.330 2.120 50 0 CEAALO COCCC[N@H+]1CCC[C@H]1c1noc(C2CC2)n1 ZINC000083902526 539481692 /nfs/dbraw/zinc/48/16/92/539481692.db2.gz FQFYINKCOYGKMA-NSHDSACASA-N 1 2 251.330 2.120 50 0 CEAALO Cc1ccc(NC(=O)Cc2cccc(O)c2)c(N(C)C)[nH+]1 ZINC000097236677 185571362 /nfs/dbraw/zinc/57/13/62/185571362.db2.gz XHYHZBCYXKNNOH-UHFFFAOYSA-N 1 2 285.347 2.343 50 0 CEAALO CCc1cc(N[C@H](CO)Cc2ccccc2)nc[nH+]1 ZINC000063218900 362762501 /nfs/dbraw/zinc/76/25/01/362762501.db2.gz QEUKWVFOAHVKTL-AWEZNQCLSA-N 1 2 257.337 2.055 50 0 CEAALO CC1CCN(C2=[NH+]CCN2C(=O)c2ccccc2F)CC1 ZINC000064677718 362793069 /nfs/dbraw/zinc/79/30/69/362793069.db2.gz HIMJSTPKQAYIJL-UHFFFAOYSA-N 1 2 289.354 2.369 50 0 CEAALO CCOc1ccc(-c2noc(Cn3cc[nH+]c3)n2)cc1 ZINC000065224628 362806469 /nfs/dbraw/zinc/80/64/69/362806469.db2.gz OPGVZSLCYBQPAA-UHFFFAOYSA-N 1 2 270.292 2.380 50 0 CEAALO Cc1cccc(C[N@@H+](C)Cc2nc3c(cnn3C)c(=O)[nH]2)c1 ZINC000065410843 362820357 /nfs/dbraw/zinc/82/03/57/362820357.db2.gz BZCLJBYWTOHNKS-UHFFFAOYSA-N 1 2 297.362 2.009 50 0 CEAALO Cc1cccc(C[N@H+](C)Cc2nc3c(cnn3C)c(=O)[nH]2)c1 ZINC000065410843 362820358 /nfs/dbraw/zinc/82/03/58/362820358.db2.gz BZCLJBYWTOHNKS-UHFFFAOYSA-N 1 2 297.362 2.009 50 0 CEAALO CN(c1ncnc2c1C[N@H+](C)CC2)C1Cc2ccccc2C1 ZINC000065473927 362825012 /nfs/dbraw/zinc/82/50/12/362825012.db2.gz CLIAFFMQVGTDQD-UHFFFAOYSA-N 1 2 294.402 2.068 50 0 CEAALO CN(c1ncnc2c1C[N@@H+](C)CC2)C1Cc2ccccc2C1 ZINC000065473927 362825019 /nfs/dbraw/zinc/82/50/19/362825019.db2.gz CLIAFFMQVGTDQD-UHFFFAOYSA-N 1 2 294.402 2.068 50 0 CEAALO Cc1ccc(-c2cc(C[N@@H+]3CCNC(=O)C3(C)C)on2)cc1 ZINC000066530072 362870534 /nfs/dbraw/zinc/87/05/34/362870534.db2.gz XERIRDPUQFEBRD-UHFFFAOYSA-N 1 2 299.374 2.360 50 0 CEAALO Cc1ccc(-c2cc(C[N@H+]3CCNC(=O)C3(C)C)on2)cc1 ZINC000066530072 362870537 /nfs/dbraw/zinc/87/05/37/362870537.db2.gz XERIRDPUQFEBRD-UHFFFAOYSA-N 1 2 299.374 2.360 50 0 CEAALO O=C(NCCCn1cc[nH+]c1)Nc1ccc2c(c1)COC2 ZINC000092186311 180340333 /nfs/dbraw/zinc/34/03/33/180340333.db2.gz ZUCUJSWEGXMEKQ-UHFFFAOYSA-N 1 2 286.335 2.125 50 0 CEAALO Cc1ncc(CN(C)Cc2[nH]c(C)c(C)[nH+]2)s1 ZINC000628149130 350978796 /nfs/dbraw/zinc/97/87/96/350978796.db2.gz NNSUYXQLXXACMJ-UHFFFAOYSA-N 1 2 250.371 2.423 50 0 CEAALO CO[C@@H](C(=O)N1CCC[C@H](n2cc[nH+]c2)C1)c1ccccc1 ZINC000069696512 362991687 /nfs/dbraw/zinc/99/16/87/362991687.db2.gz WEDZOJWCUDAFBH-JKSUJKDBSA-N 1 2 299.374 2.434 50 0 CEAALO Cc1cc(C)n(C2C[NH+](C[C@H](O)c3ccccc3F)C2)n1 ZINC000069894488 363011921 /nfs/dbraw/zinc/01/19/21/363011921.db2.gz ITKKEXOHJBKINI-INIZCTEOSA-N 1 2 289.354 2.229 50 0 CEAALO CNc1cc(-c2nc(NC)cc(C)[nH+]2)c2cc[nH]c2n1 ZINC000072462578 363137438 /nfs/dbraw/zinc/13/74/38/363137438.db2.gz ARNWULWJXPPOGN-UHFFFAOYSA-N 1 2 268.324 2.412 50 0 CEAALO CC(C)C[C@@](C)(CO)[NH2+]Cc1noc(C(C)(C)C)n1 ZINC000072289564 363126746 /nfs/dbraw/zinc/12/67/46/363126746.db2.gz GYVWCSMIXJQBKD-AWEZNQCLSA-N 1 2 269.389 2.254 50 0 CEAALO Cc1ccoc1C[NH2+][C@H](CS(C)(=O)=O)c1ccccc1 ZINC000154972650 188174278 /nfs/dbraw/zinc/17/42/78/188174278.db2.gz ZTWBJPMVFLNHMN-CQSZACIVSA-N 1 2 293.388 2.464 50 0 CEAALO Cc1nc(N(C)[C@H](C)CNC(=O)OC(C)(C)C)cc[nH+]1 ZINC000074769815 363388037 /nfs/dbraw/zinc/38/80/37/363388037.db2.gz QVDBBIMRNJYKIU-SNVBAGLBSA-N 1 2 280.372 2.134 50 0 CEAALO O=C1CCCN1C1CC[NH+](Cc2cnc(Cl)s2)CC1 ZINC000079320886 363589397 /nfs/dbraw/zinc/58/93/97/363589397.db2.gz ZUTUPAKSMIIGGC-UHFFFAOYSA-N 1 2 299.827 2.383 50 0 CEAALO Clc1cccnc1N1CC[NH+]([C@H]2CCCOC2)CC1 ZINC000670441050 540410971 /nfs/dbraw/zinc/41/09/71/540410971.db2.gz WPMDRAZETZVRDZ-LBPRGKRZSA-N 1 2 281.787 2.036 50 0 CEAALO Cc1cccc2[nH]c(C[N@H+](C)C[C@@H]3CCC(=O)O3)nc21 ZINC000670454864 540418164 /nfs/dbraw/zinc/41/81/64/540418164.db2.gz CIWVJBZQMXRPMN-NSHDSACASA-N 1 2 273.336 2.009 50 0 CEAALO Cc1cccc2[nH]c(C[N@@H+](C)C[C@@H]3CCC(=O)O3)nc21 ZINC000670454864 540418167 /nfs/dbraw/zinc/41/81/67/540418167.db2.gz CIWVJBZQMXRPMN-NSHDSACASA-N 1 2 273.336 2.009 50 0 CEAALO Cc1cccc2nc(C[N@H+](C)C[C@@H]3CCC(=O)O3)[nH]c21 ZINC000670454864 540418171 /nfs/dbraw/zinc/41/81/71/540418171.db2.gz CIWVJBZQMXRPMN-NSHDSACASA-N 1 2 273.336 2.009 50 0 CEAALO Cc1cccc2nc(C[N@@H+](C)C[C@@H]3CCC(=O)O3)[nH]c21 ZINC000670454864 540418174 /nfs/dbraw/zinc/41/81/74/540418174.db2.gz CIWVJBZQMXRPMN-NSHDSACASA-N 1 2 273.336 2.009 50 0 CEAALO CCC1(CC)C[N@H+](Cc2ccc(OC)nc2)CCO1 ZINC000670471706 540428687 /nfs/dbraw/zinc/42/86/87/540428687.db2.gz NNKJQAIQWHNCPB-UHFFFAOYSA-N 1 2 264.369 2.481 50 0 CEAALO CCC1(CC)C[N@@H+](Cc2ccc(OC)nc2)CCO1 ZINC000670471706 540428688 /nfs/dbraw/zinc/42/86/88/540428688.db2.gz NNKJQAIQWHNCPB-UHFFFAOYSA-N 1 2 264.369 2.481 50 0 CEAALO CCCC(=O)c1c[nH]c(C(=O)NCCCn2cc[nH+]c2)c1 ZINC000004024697 361297698 /nfs/dbraw/zinc/29/76/98/361297698.db2.gz RXIJUCNUOHSHSN-UHFFFAOYSA-N 1 2 288.351 2.014 50 0 CEAALO Cc1cc(C(=O)N2CCN(c3cccc[nH+]3)CC2)cs1 ZINC000004750078 361326734 /nfs/dbraw/zinc/32/67/34/361326734.db2.gz HOWZQGASBQEKEB-UHFFFAOYSA-N 1 2 287.388 2.414 50 0 CEAALO CCOCC(=O)N1CCC[C@H](c2[nH+]ccn2CC2CC2)C1 ZINC000082107728 363750454 /nfs/dbraw/zinc/75/04/54/363750454.db2.gz ITAQSBAAHJVDFM-AWEZNQCLSA-N 1 2 291.395 2.036 50 0 CEAALO COCC[N@H+](C)Cc1nc(-c2ccc(Cl)cc2)no1 ZINC000011815312 361364872 /nfs/dbraw/zinc/36/48/72/361364872.db2.gz JVGCRSMKXRJEOG-UHFFFAOYSA-N 1 2 281.743 2.468 50 0 CEAALO COCC[N@@H+](C)Cc1nc(-c2ccc(Cl)cc2)no1 ZINC000011815312 361364879 /nfs/dbraw/zinc/36/48/79/361364879.db2.gz JVGCRSMKXRJEOG-UHFFFAOYSA-N 1 2 281.743 2.468 50 0 CEAALO CC(C)CC(C)(C)CNC(=O)NCc1[nH+]ccn1C ZINC000083654965 363782572 /nfs/dbraw/zinc/78/25/72/363782572.db2.gz JYUFVWPAXNKNAR-UHFFFAOYSA-N 1 2 266.389 2.292 50 0 CEAALO CC(C)c1ccc(S(=O)(=O)NCCc2c[nH+]c[nH]2)cc1 ZINC000013640576 361434552 /nfs/dbraw/zinc/43/45/52/361434552.db2.gz AKXAMEPDCNLIFA-UHFFFAOYSA-N 1 2 293.392 2.054 50 0 CEAALO CC(C)c1ccc(S(=O)(=O)NCCc2c[nH]c[nH+]2)cc1 ZINC000013640576 361434556 /nfs/dbraw/zinc/43/45/56/361434556.db2.gz AKXAMEPDCNLIFA-UHFFFAOYSA-N 1 2 293.392 2.054 50 0 CEAALO COC(=O)[C@@H]1C[C@H](Oc2ccc(C(C)C)cc2)C[NH2+]1 ZINC000014632572 361458829 /nfs/dbraw/zinc/45/88/29/361458829.db2.gz UJRYTGOAFWVVKF-KBPBESRZSA-N 1 2 263.337 2.092 50 0 CEAALO O=C(Nc1ccc(C[NH+]2CCOCC2)cc1)c1cccnc1 ZINC000019337962 361528035 /nfs/dbraw/zinc/52/80/35/361528035.db2.gz PZHJYDAENSRPRT-UHFFFAOYSA-N 1 2 297.358 2.166 50 0 CEAALO COc1ccc(C)cc1C[N@@H+]1CCn2c(nnc2C2CC2)C1 ZINC000084142399 363799688 /nfs/dbraw/zinc/79/96/88/363799688.db2.gz MJKXGXVZORPRIG-UHFFFAOYSA-N 1 2 298.390 2.488 50 0 CEAALO COc1ccc(C)cc1C[N@H+]1CCn2c(nnc2C2CC2)C1 ZINC000084142399 363799691 /nfs/dbraw/zinc/79/96/91/363799691.db2.gz MJKXGXVZORPRIG-UHFFFAOYSA-N 1 2 298.390 2.488 50 0 CEAALO Cn1c2ccccc2n(C[C@H](O)c2cccs2)c1=[NH2+] ZINC000019289896 361526924 /nfs/dbraw/zinc/52/69/24/361526924.db2.gz CXWCTFHUTMISRP-LBPRGKRZSA-N 1 2 273.361 2.254 50 0 CEAALO O=C(c1ccc(F)cc1)N1CC[NH+](Cc2cccnc2)CC1 ZINC000019921078 361566905 /nfs/dbraw/zinc/56/69/05/361566905.db2.gz IPEDMOANRAJRGT-UHFFFAOYSA-N 1 2 299.349 2.179 50 0 CEAALO COC(=O)[C@@H]1C[C@H](Oc2cc(C(C)C)ccc2C)C[NH2+]1 ZINC000019735823 361550782 /nfs/dbraw/zinc/55/07/82/361550782.db2.gz YPEAXJURPVRTBW-KBPBESRZSA-N 1 2 277.364 2.401 50 0 CEAALO Cn1c2ccccc2n(C[C@@H](O)c2ccccc2)c1=[NH2+] ZINC000019771499 361551660 /nfs/dbraw/zinc/55/16/60/361551660.db2.gz WJHNADCWBBZPKD-OAHLLOKOSA-N 1 2 267.332 2.193 50 0 CEAALO COc1cccc(CN2CC[NH+](Cc3ccncc3)CC2)c1 ZINC000019788090 361553349 /nfs/dbraw/zinc/55/33/49/361553349.db2.gz OCIROMAOCXVMTH-UHFFFAOYSA-N 1 2 297.402 2.408 50 0 CEAALO CC(=O)Nc1cccc(Cl)c1N1CC[NH+](C)CC1 ZINC000030828836 361703463 /nfs/dbraw/zinc/70/34/63/361703463.db2.gz VIZBXDNERUGBJO-UHFFFAOYSA-N 1 2 267.760 2.050 50 0 CEAALO CNC(=O)c1cccnc1NCc1cn2c(cccc2C)[nH+]1 ZINC000089689093 363993582 /nfs/dbraw/zinc/99/35/82/363993582.db2.gz HHJFTJRMHSWIPF-UHFFFAOYSA-N 1 2 295.346 2.009 50 0 CEAALO Cc1ccc(C[N@@H+]2CCNC(=O)CC2)c(Br)c1 ZINC000093101777 364141439 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CO[C@H]1CC[N@@H+](Cc2nc3ccc(C)c(C)c3[nH]2)C1 ZINC000244659514 370793858 /nfs/dbraw/zinc/79/38/58/370793858.db2.gz HEAHYUVZXVFIBR-LBPRGKRZSA-N 1 2 259.353 2.400 50 0 CEAALO C[C@@H]1C(=O)N[C@@H](C)[C@H](C)[N@H+]1Cc1cnc2ccccc2c1 ZINC000583651112 367078154 /nfs/dbraw/zinc/07/81/54/367078154.db2.gz HKMSASVIDPRBAE-RWMBFGLXSA-N 1 2 283.375 2.332 50 0 CEAALO C[C@@H]1C(=O)N[C@@H](C)[C@H](C)[N@@H+]1Cc1cnc2ccccc2c1 ZINC000583651112 367078159 /nfs/dbraw/zinc/07/81/59/367078159.db2.gz HKMSASVIDPRBAE-RWMBFGLXSA-N 1 2 283.375 2.332 50 0 CEAALO c1cc2ncc(-c3ccc(NC[C@H]4CCCO4)[nH+]c3)cn2n1 ZINC000585124260 367181860 /nfs/dbraw/zinc/18/18/60/367181860.db2.gz ZTLPBPGICIGMTE-CQSZACIVSA-N 1 2 295.346 2.382 50 0 CEAALO c1cc(N(C[C@H]2CCOC2)C2CC2)nc(C2CC2)[nH+]1 ZINC000167551442 367341646 /nfs/dbraw/zinc/34/16/46/367341646.db2.gz VPBOBXMURVHTLV-LLVKDONJSA-N 1 2 259.353 2.359 50 0 CEAALO Cc1cnc(C[N@@H+]2CCC[C@@H](NC(=O)OC(C)(C)C)C2)o1 ZINC000173558839 367922262 /nfs/dbraw/zinc/92/22/62/367922262.db2.gz 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COc1cccc(C[N@@H+]2C[C@@H](C)O[C@]3(CCOC3)C2)c1F ZINC000253397337 371514874 /nfs/dbraw/zinc/51/48/74/371514874.db2.gz WGRYCCDZNSGSAF-MLGOLLRUSA-N 1 2 295.354 2.214 50 0 CEAALO COc1cccc(C[N@H+]2C[C@@H](C)O[C@]3(CCOC3)C2)c1F ZINC000253397337 371514878 /nfs/dbraw/zinc/51/48/78/371514878.db2.gz WGRYCCDZNSGSAF-MLGOLLRUSA-N 1 2 295.354 2.214 50 0 CEAALO CNC(=O)N1CCC[C@@H](n2c(C)c[nH+]c2-c2ccncc2)C1 ZINC000257176023 371600530 /nfs/dbraw/zinc/60/05/30/371600530.db2.gz BXJSWSNEAXWWJL-CQSZACIVSA-N 1 2 299.378 2.230 50 0 CEAALO CC(C)[C@@H]1c2[nH+]ccn2CCCN1C(=O)Cc1ccncc1 ZINC000257188238 371607240 /nfs/dbraw/zinc/60/72/40/371607240.db2.gz DSZCQUXDDKCFLX-MRXNPFEDSA-N 1 2 298.390 2.450 50 0 CEAALO CC(C)[C@@H]1[C@@H](C(C)C)CN1c1[nH+]cnc2c1cnn2C ZINC000450807512 378588172 /nfs/dbraw/zinc/58/81/72/378588172.db2.gz SGRQBXPCWDRYFS-CHWSQXEVSA-N 1 2 273.384 2.480 50 0 CEAALO CCc1nc([C@@H]2CCC[N@@H+]2C[C@H]2CCCCO2)no1 ZINC000299754112 379126651 /nfs/dbraw/zinc/12/66/51/379126651.db2.gz 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ZINC000045586228 400157085 /nfs/dbraw/zinc/15/70/85/400157085.db2.gz WQNYHROKAPYCTD-AWEZNQCLSA-N 1 2 284.363 2.219 50 0 CEAALO Cc1ccccc1C[C@@H](C)NC(=O)[C@H](C)n1cc[nH+]c1 ZINC000049247939 400227602 /nfs/dbraw/zinc/22/76/02/400227602.db2.gz PALXLMJEXWFVDF-KGLIPLIRSA-N 1 2 271.364 2.500 50 0 CEAALO OCCNc1[nH+]c2ccccc2n1-c1ccccc1 ZINC000100312504 400247136 /nfs/dbraw/zinc/24/71/36/400247136.db2.gz HNNANRHXMKWEDQ-UHFFFAOYSA-N 1 2 253.305 2.430 50 0 CEAALO C[C@@H]1C[C@@H]1C(=O)N[C@@H](c1[nH+]ccn1C)c1ccccc1 ZINC000104731823 400262082 /nfs/dbraw/zinc/26/20/82/400262082.db2.gz ARCYKRRUXYZNKE-KWCYVHTRSA-N 1 2 269.348 2.282 50 0 CEAALO CO[C@H]1CCC[C@H](C(=O)N2CCC(c3c[nH+]c[nH]3)CC2)C1 ZINC000328903041 286044893 /nfs/dbraw/zinc/04/48/93/286044893.db2.gz HJKHASIQWUMRJC-KBPBESRZSA-N 1 2 291.395 2.321 50 0 CEAALO CO[C@H]1CCC[C@H](C(=O)N2CCC(c3c[nH]c[nH+]3)CC2)C1 ZINC000328903041 286044895 /nfs/dbraw/zinc/04/48/95/286044895.db2.gz HJKHASIQWUMRJC-KBPBESRZSA-N 1 2 291.395 2.321 50 0 CEAALO 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in-vitro CEAALO C[N@@H+]1CCc2nc(NC(=O)Cc3ccccc3)sc2C1 ZINC000022698952 171396055 /nfs/dbraw/zinc/39/60/55/171396055.db2.gz MMUCVNGGWRORIK-UHFFFAOYSA-N 1 2 287.388 2.312 50 0 CEAALO C[N@H+]1CCc2nc(NC(=O)Cc3ccccc3)sc2C1 ZINC000022698952 171396056 /nfs/dbraw/zinc/39/60/56/171396056.db2.gz MMUCVNGGWRORIK-UHFFFAOYSA-N 1 2 287.388 2.312 50 0 CEAALO C[C@@H]1C[C@@H]1C(=O)NCc1cn2cc(Cl)ccc2[nH+]1 ZINC000040488992 174290166 /nfs/dbraw/zinc/29/01/66/174290166.db2.gz CPYGUJQVMOQFOQ-KCJUWKMLSA-N 1 2 263.728 2.260 50 0 CEAALO CC(C)c1nc(CC(=O)N[C@H](C)Cn2cc[nH+]c2)cs1 ZINC000044939819 175282265 /nfs/dbraw/zinc/28/22/65/175282265.db2.gz JRZSEDIFPNPOIV-LLVKDONJSA-N 1 2 292.408 2.210 50 0 CEAALO Cc1ccc([C@@H](C)NC(=O)NCCNc2cccc[nH+]2)o1 ZINC000044945104 175282547 /nfs/dbraw/zinc/28/25/47/175282547.db2.gz YCCQVXJAOGYMGK-GFCCVEGCSA-N 1 2 288.351 2.455 50 0 CEAALO C[C@@H]1CCCC[C@H]1N(C)c1[nH+]cnc2c1cnn2C ZINC000045026680 175293402 /nfs/dbraw/zinc/29/34/02/175293402.db2.gz ABHUBQQUWCUADV-ZYHUDNBSSA-N 1 2 259.357 2.378 50 0 CEAALO COc1ccc(-c2[nH+]ccn2CC(N)=O)c2ccccc12 ZINC000071759663 176261445 /nfs/dbraw/zinc/26/14/45/176261445.db2.gz MTJFOBAQGAUXQW-UHFFFAOYSA-N 1 2 281.315 2.197 50 0 CEAALO COc1ccc([C@@H](CO)[N@H+](C)Cc2nc(C)c(C)o2)cc1 ZINC000071904394 176295001 /nfs/dbraw/zinc/29/50/01/176295001.db2.gz GNGBPAYEESSYHH-OAHLLOKOSA-N 1 2 290.363 2.465 50 0 CEAALO COc1ccc([C@@H](CO)[N@@H+](C)Cc2nc(C)c(C)o2)cc1 ZINC000071904394 176295002 /nfs/dbraw/zinc/29/50/02/176295002.db2.gz GNGBPAYEESSYHH-OAHLLOKOSA-N 1 2 290.363 2.465 50 0 CEAALO CC(C)Cn1c[nH+]cc1CNC(=O)c1cccc2ccnn21 ZINC000072148430 176325652 /nfs/dbraw/zinc/32/56/52/176325652.db2.gz IBBBKNFCEZUDOT-UHFFFAOYSA-N 1 2 297.362 2.117 50 0 CEAALO COc1cc(C(=O)NCCCn2cc[nH+]c2)cc2occc21 ZINC000072240084 176347830 /nfs/dbraw/zinc/34/78/30/176347830.db2.gz XUASSEJWVZSXGS-UHFFFAOYSA-N 1 2 299.330 2.458 50 0 CEAALO CC(C)c1nc(C(=O)N[C@@H]2CCc3[nH+]ccn3C2)cs1 ZINC000072282643 176359701 /nfs/dbraw/zinc/35/97/01/176359701.db2.gz 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c1ccc2oc(NC[C@H]3C[N@@H+](C4CC4)CCO3)nc2c1 ZINC000069815403 363004416 /nfs/dbraw/zinc/00/44/16/363004416.db2.gz YNYJBENKGWLEHA-LBPRGKRZSA-N 1 2 273.336 2.103 50 0 CEAALO c1ccc2oc(NC[C@H]3C[N@H+](C4CC4)CCO3)nc2c1 ZINC000069815403 363004423 /nfs/dbraw/zinc/00/44/23/363004423.db2.gz YNYJBENKGWLEHA-LBPRGKRZSA-N 1 2 273.336 2.103 50 0 CEAALO O=C(c1cccc2[nH]ncc21)N1CCC[C@H](n2cc[nH+]c2)C1 ZINC000069919522 363013093 /nfs/dbraw/zinc/01/30/93/363013093.db2.gz LCFXBGHICUFVDA-LBPRGKRZSA-N 1 2 295.346 2.237 50 0 CEAALO O=C([C@@H]1Cc2ccccc2O1)N1CCC[C@@H](n2cc[nH+]c2)C1 ZINC000069919666 363013209 /nfs/dbraw/zinc/01/32/09/363013209.db2.gz CIMFJXBYDDDAQE-ZBFHGGJFSA-N 1 2 297.358 2.050 50 0 CEAALO Cc1nc(CC(=O)N2CCC[C@H](n3cc[nH+]c3)C2)cs1 ZINC000069929993 363014519 /nfs/dbraw/zinc/01/45/19/363014519.db2.gz KYGSTAZEPBYODB-ZDUSSCGKSA-N 1 2 290.392 2.054 50 0 CEAALO O=C(C[C@H]1C=CCC1)N1CCC[C@H](n2cc[nH+]c2)C1 ZINC000070006284 363018709 /nfs/dbraw/zinc/01/87/09/363018709.db2.gz OGJPIWQWEMAAMH-KBPBESRZSA-N 1 2 259.353 2.403 50 0 CEAALO O=C([C@@H]1C[C@H]1c1ccco1)N1CCC[C@H](n2cc[nH+]c2)C1 ZINC000070015847 363020785 /nfs/dbraw/zinc/02/07/85/363020785.db2.gz XLLCSHNLUGQBAN-BFHYXJOUSA-N 1 2 285.347 2.443 50 0 CEAALO CCc1c[nH+]c(C)nc1N1CCO[C@H](C(F)(F)F)C1 ZINC000071415841 363110549 /nfs/dbraw/zinc/11/05/49/363110549.db2.gz VSXMIOUCMJJYPB-JTQLQIEISA-N 1 2 275.274 2.115 50 0 CEAALO CCCCn1nnnc1Cn1c(C)[nH+]c2ccccc21 ZINC000012523012 540377077 /nfs/dbraw/zinc/37/70/77/540377077.db2.gz SJUPQFFGHGSKNL-UHFFFAOYSA-N 1 2 270.340 2.180 50 0 CEAALO CCCc1nc(N2CCC(Oc3cc[nH+]cc3)CC2)no1 ZINC000670457297 540419428 /nfs/dbraw/zinc/41/94/28/540419428.db2.gz QAYYHPSHBPAKLP-UHFFFAOYSA-N 1 2 288.351 2.465 50 0 CEAALO CCCc1c[nH+]c(C)nc1N(C)CC(C)(C)CO ZINC000670456711 540419153 /nfs/dbraw/zinc/41/91/53/540419153.db2.gz IHTCTQSPVDHWCG-UHFFFAOYSA-N 1 2 251.374 2.192 50 0 CEAALO CC[C@@H](Cn1cc[nH+]c1)n1cnc2ccc(OC)cc2c1=O ZINC000670472369 540429378 /nfs/dbraw/zinc/42/93/78/540429378.db2.gz IRAAAAQYVQDFIY-LBPRGKRZSA-N 1 2 298.346 2.253 50 0 CEAALO CN(C)c1[nH+]cccc1N(C)C(=O)Cc1cccc(F)c1 ZINC000079724416 363624150 /nfs/dbraw/zinc/62/41/50/363624150.db2.gz PDAAHQIGCOPBEL-UHFFFAOYSA-N 1 2 287.338 2.492 50 0 CEAALO O=C(NCc1ccc(-n2cc[nH+]c2)cc1)[C@H]1CCCCO1 ZINC000178525270 189123670 /nfs/dbraw/zinc/12/36/70/189123670.db2.gz BZHSCWFZJNLQQH-OAHLLOKOSA-N 1 2 285.347 2.058 50 0 CEAALO c1nn(-c2ccccc2)c2nc[nH+]c(NC[C@H]3CCCO3)c12 ZINC000000074349 361123831 /nfs/dbraw/zinc/12/38/31/361123831.db2.gz TVPJXDKGYSDAKK-CYBMUJFWSA-N 1 2 295.346 2.406 50 0 CEAALO COc1ccc(F)cc1S(=O)(=O)Nc1cc[nH+]cc1 ZINC000000384618 361168533 /nfs/dbraw/zinc/16/85/33/361168533.db2.gz PSZKGISJGHOSEC-UHFFFAOYSA-N 1 2 282.296 2.030 50 0 CEAALO O=c1c2oc3ccccc3c2ncn1CCCn1cc[nH+]c1 ZINC000004023902 361297900 /nfs/dbraw/zinc/29/79/00/361297900.db2.gz ZBUKDKMFNYWKAY-UHFFFAOYSA-N 1 2 294.314 2.430 50 0 CEAALO CCOC(=O)c1c[nH+]c2ccccc2c1N1CCOCC1 ZINC000005651788 361333613 /nfs/dbraw/zinc/33/36/13/361333613.db2.gz GEARWFUTOXVQFU-UHFFFAOYSA-N 1 2 286.331 2.248 50 0 CEAALO COc1ccc(NC(=O)C[C@@H](C)n2cc[nH+]c2)cc1 ZINC000012473971 361386709 /nfs/dbraw/zinc/38/67/09/361386709.db2.gz AZTBKEKVHXSPOY-LLVKDONJSA-N 1 2 259.309 2.482 50 0 CEAALO COc1cc(C)c(Nc2[nH+]cnc3c2cnn3C)cc1OC ZINC000014212072 361451406 /nfs/dbraw/zinc/45/14/06/361451406.db2.gz AGRUANXWFMUKLG-UHFFFAOYSA-N 1 2 299.334 2.433 50 0 CEAALO C[C@H](C[NH+]1CCN(C)CC1)OC(=O)c1ccccc1Cl ZINC000019456181 361535364 /nfs/dbraw/zinc/53/53/64/361535364.db2.gz JDBVIAAKYJHKPC-GFCCVEGCSA-N 1 2 296.798 2.133 50 0 CEAALO O=Cc1cnc(N2CC[NH+](Cc3ccccc3)CC2)s1 ZINC000019851182 361562070 /nfs/dbraw/zinc/56/20/70/361562070.db2.gz ICEJWPVGLIEGTK-UHFFFAOYSA-N 1 2 287.388 2.278 50 0 CEAALO CSc1ccc(C[NH+]2CCN(C(C)=O)CC2)cc1 ZINC000023281167 361597879 /nfs/dbraw/zinc/59/78/79/361597879.db2.gz BSGSQGIRQCHEOH-UHFFFAOYSA-N 1 2 264.394 2.073 50 0 CEAALO Cc1cc(N)nc(SCc2nnsc2Cl)[nH+]1 ZINC000029914396 361692969 /nfs/dbraw/zinc/69/29/69/361692969.db2.gz IBGPMBRESCALRK-UHFFFAOYSA-N 1 2 273.774 2.164 50 0 CEAALO O=C(Cn1cc[nH+]c1)NCC1(Cc2ccccc2)CCC1 ZINC000089830278 364008271 /nfs/dbraw/zinc/00/82/71/364008271.db2.gz XAYLTHJQSNRYFI-UHFFFAOYSA-N 1 2 283.375 2.412 50 0 CEAALO COCCN(C)c1ccc(NCc2cccnc2)[nH+]c1 ZINC000089346297 363955912 /nfs/dbraw/zinc/95/59/12/363955912.db2.gz BQPYCKYUQDRJRA-UHFFFAOYSA-N 1 2 272.352 2.171 50 0 CEAALO CC(C)n1ccc(C(=O)OCc2cccc3[nH+]ccn32)n1 ZINC000089894095 364013336 /nfs/dbraw/zinc/01/33/36/364013336.db2.gz QZGPILDIHQDGNG-UHFFFAOYSA-N 1 2 284.319 2.469 50 0 CEAALO CCc1nnc(N2CC[NH+](C/C=C/c3ccccc3)CC2)o1 ZINC000091468910 364071304 /nfs/dbraw/zinc/07/13/04/364071304.db2.gz MCDBIMVNOLSMQO-RMKNXTFCSA-N 1 2 298.390 2.467 50 0 CEAALO COC(=O)[C@@H]1C[C@H](O)C[N@@H+]1Cc1cc2ccccc2s1 ZINC000093441292 364181442 /nfs/dbraw/zinc/18/14/42/364181442.db2.gz FVQJGNIPYLCQOG-AAEUAGOBSA-N 1 2 291.372 2.010 50 0 CEAALO COC(=O)[C@@H]1C[C@H](O)C[N@H+]1Cc1cc2ccccc2s1 ZINC000093441292 364181443 /nfs/dbraw/zinc/18/14/43/364181443.db2.gz FVQJGNIPYLCQOG-AAEUAGOBSA-N 1 2 291.372 2.010 50 0 CEAALO COc1[nH+]ccc(N(C)C)c1NC(=O)[C@@H](C)C1CC1 ZINC000095406575 364361017 /nfs/dbraw/zinc/36/10/17/364361017.db2.gz CYEZIHMJYIIZKY-VIFPVBQESA-N 1 2 263.341 2.141 50 0 CEAALO C[C@@H](C[C@@H](O)c1ccco1)NC(=O)c1ccn2cc[nH+]c2c1 ZINC000095445505 364380993 /nfs/dbraw/zinc/38/09/93/364380993.db2.gz STCGUMDTGUCRIK-WCQYABFASA-N 1 2 299.330 2.169 50 0 CEAALO c1cn(CCSc2nnc(-c3cccnc3)o2)c[nH+]1 ZINC000095446177 364381569 /nfs/dbraw/zinc/38/15/69/364381569.db2.gz XAJCXOBJZGTPAI-UHFFFAOYSA-N 1 2 273.321 2.120 50 0 CEAALO O=C(c1cnoc1-c1ccccc1)N1CCc2[nH]c[nH+]c2C1 ZINC000096137688 364402076 /nfs/dbraw/zinc/40/20/76/364402076.db2.gz ZXHXULJXDHKEPX-UHFFFAOYSA-N 1 2 294.314 2.263 50 0 CEAALO O=C(c1cnoc1-c1ccccc1)N1CCc2[nH+]c[nH]c2C1 ZINC000096137688 364402081 /nfs/dbraw/zinc/40/20/81/364402081.db2.gz ZXHXULJXDHKEPX-UHFFFAOYSA-N 1 2 294.314 2.263 50 0 CEAALO COc1cccc2c1OC[C@H](Cc1c[nH+]cc(N)c1)C2 ZINC000095375847 364351398 /nfs/dbraw/zinc/35/13/98/364351398.db2.gz PIGPNYDAVODRNB-GFCCVEGCSA-N 1 2 270.332 2.466 50 0 CEAALO C[C@@H](c1ccsc1)[NH+]1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000097143214 364464825 /nfs/dbraw/zinc/46/48/25/364464825.db2.gz RNJJURVOTPKVBS-JSGCOSHPSA-N 1 2 294.420 2.132 50 0 CEAALO O=C(N[C@H]1CCc2[nH+]ccn2C1)c1cc2ccccc2o1 ZINC000097197669 364474305 /nfs/dbraw/zinc/47/43/05/364474305.db2.gz KAOGDUGLTALOLD-LBPRGKRZSA-N 1 2 281.315 2.374 50 0 CEAALO Cc1[nH+]c2n(c1C)CCN([C@H](C)c1nc(C3CC3)no1)C2 ZINC000097201505 364475709 /nfs/dbraw/zinc/47/57/09/364475709.db2.gz QZYDEUUJOLBZQK-LLVKDONJSA-N 1 2 287.367 2.337 50 0 CEAALO c1cn2c([nH+]1)CN(Cc1ccn(-c3ccccc3)n1)CC2 ZINC000097201254 364476086 /nfs/dbraw/zinc/47/60/86/364476086.db2.gz HFPRQHCMXNURFC-UHFFFAOYSA-N 1 2 279.347 2.085 50 0 CEAALO Cn1cc(C2CC[NH+](Cc3ncc(Cl)n3C)CC2)cn1 ZINC000097203163 364478131 /nfs/dbraw/zinc/47/81/31/364478131.db2.gz CBIABFABVAUNNR-UHFFFAOYSA-N 1 2 293.802 2.187 50 0 CEAALO CCn1c2ccccc2[nH+]c1NCc1cnn(C)c1 ZINC000097378041 364496335 /nfs/dbraw/zinc/49/63/35/364496335.db2.gz XXLVEXOWVRKQNT-UHFFFAOYSA-N 1 2 255.325 2.402 50 0 CEAALO Cc1nc(C[N@@H+]2CCOC3(CCCC3)C2)oc1C ZINC000098020508 364523523 /nfs/dbraw/zinc/52/35/23/364523523.db2.gz VNIPMUIMQGKCKR-UHFFFAOYSA-N 1 2 250.342 2.436 50 0 CEAALO Cc1nc(C[N@H+]2CCOC3(CCCC3)C2)oc1C ZINC000098020508 364523530 /nfs/dbraw/zinc/52/35/30/364523530.db2.gz VNIPMUIMQGKCKR-UHFFFAOYSA-N 1 2 250.342 2.436 50 0 CEAALO Cc1n[nH]c(C[N@H+](C)C[C@H]2CCCCO2)c1Cl ZINC000097604312 364512678 /nfs/dbraw/zinc/51/26/78/364512678.db2.gz WVGAGXVTUQEGKL-SNVBAGLBSA-N 1 2 257.765 2.372 50 0 CEAALO Cc1n[nH]c(C[N@@H+](C)C[C@H]2CCCCO2)c1Cl ZINC000097604312 364512683 /nfs/dbraw/zinc/51/26/83/364512683.db2.gz WVGAGXVTUQEGKL-SNVBAGLBSA-N 1 2 257.765 2.372 50 0 CEAALO O=C(NCCCc1cccnc1)c1ccc2[nH+]ccn2c1 ZINC000244673545 370794013 /nfs/dbraw/zinc/79/40/13/370794013.db2.gz HRACAKZPWSETSE-UHFFFAOYSA-N 1 2 280.331 2.092 50 0 CEAALO OCCN(Cc1[nH+]ccn1C1CC1)Cc1ccc(F)cc1 ZINC000244787736 370799738 /nfs/dbraw/zinc/79/97/38/370799738.db2.gz QCRZWTUVTAGHTG-UHFFFAOYSA-N 1 2 289.354 2.352 50 0 CEAALO OCC[N@H+](Cc1nccn1C1CC1)Cc1ccc(F)cc1 ZINC000244787736 370799744 /nfs/dbraw/zinc/79/97/44/370799744.db2.gz QCRZWTUVTAGHTG-UHFFFAOYSA-N 1 2 289.354 2.352 50 0 CEAALO OCC[N@@H+](Cc1nccn1C1CC1)Cc1ccc(F)cc1 ZINC000244787736 370799749 /nfs/dbraw/zinc/79/97/49/370799749.db2.gz QCRZWTUVTAGHTG-UHFFFAOYSA-N 1 2 289.354 2.352 50 0 CEAALO CCc1nnc(C[N@H+](Cc2ccc(O)cc2)C2CC2)[nH]1 ZINC000244828484 370800945 /nfs/dbraw/zinc/80/09/45/370800945.db2.gz TWUYFPILKRTYGI-UHFFFAOYSA-N 1 2 272.352 2.237 50 0 CEAALO CCc1nnc(C[N@@H+](Cc2ccc(O)cc2)C2CC2)[nH]1 ZINC000244828484 370800950 /nfs/dbraw/zinc/80/09/50/370800950.db2.gz TWUYFPILKRTYGI-UHFFFAOYSA-N 1 2 272.352 2.237 50 0 CEAALO CCc1nc(C[NH+]2CCC(c3ccnc(C)n3)CC2)no1 ZINC000244899921 370803870 /nfs/dbraw/zinc/80/38/70/370803870.db2.gz ZSYFXOVKXOJFJD-UHFFFAOYSA-N 1 2 287.367 2.110 50 0 CEAALO c1ccc(NCCCc2nnc3ccccn32)[nH+]c1 ZINC000170604174 367385937 /nfs/dbraw/zinc/38/59/37/367385937.db2.gz VYSQDXGBGAWYSY-UHFFFAOYSA-N 1 2 253.309 2.169 50 0 CEAALO O=C(NCC[N@H+]1CCc2c(Cl)cccc2C1)C1CC1 ZINC000188892793 369424786 /nfs/dbraw/zinc/42/47/86/369424786.db2.gz MNGQKYYMGFNSED-UHFFFAOYSA-N 1 2 278.783 2.224 50 0 CEAALO O=C(NCC[N@@H+]1CCc2c(Cl)cccc2C1)C1CC1 ZINC000188892793 369424788 /nfs/dbraw/zinc/42/47/88/369424788.db2.gz MNGQKYYMGFNSED-UHFFFAOYSA-N 1 2 278.783 2.224 50 0 CEAALO Cn1cc([C@H]2CSCC[N@@H+]2Cc2cncs2)cn1 ZINC000191752926 369740676 /nfs/dbraw/zinc/74/06/76/369740676.db2.gz SNCGGAWKVJUZGA-GFCCVEGCSA-N 1 2 280.422 2.167 50 0 CEAALO Cn1cc([C@H]2CSCC[N@H+]2Cc2cncs2)cn1 ZINC000191752926 369740680 /nfs/dbraw/zinc/74/06/80/369740680.db2.gz SNCGGAWKVJUZGA-GFCCVEGCSA-N 1 2 280.422 2.167 50 0 CEAALO C[C@H]([NH2+]c1ccc(-n2ccnn2)cc1)[C@H]1CCOC1 ZINC000195094240 370105000 /nfs/dbraw/zinc/10/50/00/370105000.db2.gz SQGIXZNAVTYNSL-RYUDHWBXSA-N 1 2 258.325 2.104 50 0 CEAALO CCOc1ccc(C[NH+]2CC(n3nc(C)cc3C)C2)cn1 ZINC000215332106 370174605 /nfs/dbraw/zinc/17/46/05/370174605.db2.gz 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Cc1c[nH+]c(-c2ccccc2)n1CCNC(=O)c1ccn[nH]1 ZINC000575555876 366295064 /nfs/dbraw/zinc/29/50/64/366295064.db2.gz DEYPMOHYRLYXNB-UHFFFAOYSA-N 1 2 295.346 2.012 50 0 CEAALO Cc1nc([C@@H]2C[N@H+](CCC3CCCC3)CCO2)n[nH]1 ZINC000076049082 363512485 /nfs/dbraw/zinc/51/24/85/363512485.db2.gz HRVTYPXDUMTMBI-ZDUSSCGKSA-N 1 2 264.373 2.067 50 0 CEAALO Cc1nc([C@@H]2C[N@@H+](CCC3CCCC3)CCO2)n[nH]1 ZINC000076049082 363512488 /nfs/dbraw/zinc/51/24/88/363512488.db2.gz HRVTYPXDUMTMBI-ZDUSSCGKSA-N 1 2 264.373 2.067 50 0 CEAALO COc1cccc(C[NH2+][C@H](C(N)=O)c2ccccc2)c1F ZINC000585079865 540343858 /nfs/dbraw/zinc/34/38/58/540343858.db2.gz GVFURYKBCXHYBP-HNNXBMFYSA-N 1 2 288.322 2.151 50 0 CEAALO CN(C[C@@H]1CC(=O)N(C)C1)c1cc(C(F)(F)F)cc[nH+]1 ZINC000670438489 540409826 /nfs/dbraw/zinc/40/98/26/540409826.db2.gz DZDZKGDNZLVAOB-VIFPVBQESA-N 1 2 287.285 2.015 50 0 CEAALO Cc1cc(C)cc(N2CC[NH+](Cc3nccn3C)CC2)c1 ZINC000670439331 540409866 /nfs/dbraw/zinc/40/98/66/540409866.db2.gz FUTFYKTWFZOIIA-UHFFFAOYSA-N 1 2 284.407 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CEAALO COc1c(C[NH2+]Cc2cc(C)on2)c(C(C)C)nn1C ZINC000058402165 362627103 /nfs/dbraw/zinc/62/71/03/362627103.db2.gz OHZABBJORQYONB-UHFFFAOYSA-N 1 2 278.356 2.138 50 0 CEAALO Cc1cc(NCCc2c[nH]c[nH+]2)nc(-c2cccnc2)n1 ZINC000065385091 362813578 /nfs/dbraw/zinc/81/35/78/362813578.db2.gz BIYAIKWKUILKLV-UHFFFAOYSA-N 1 2 280.335 2.225 50 0 CEAALO CN(Cc1[nH]cc[nH+]1)Cc1cc(=O)c2ccccc2[nH]1 ZINC000065399252 362816554 /nfs/dbraw/zinc/81/65/54/362816554.db2.gz LARALFYVIOKSFD-UHFFFAOYSA-N 1 2 268.320 2.296 50 0 CEAALO c1cc(C[NH2+][C@H](c2ccc3c(c2)OCCO3)C2CC2)[nH]n1 ZINC000066990398 362899243 /nfs/dbraw/zinc/89/92/43/362899243.db2.gz ZDSCLJXMQIIFNL-INIZCTEOSA-N 1 2 285.347 2.422 50 0 CEAALO Cc1[nH+]cnc(NCCCn2nnc3ccccc32)c1C ZINC000091664634 180220995 /nfs/dbraw/zinc/22/09/95/180220995.db2.gz QPNDSXHDRZNGIO-UHFFFAOYSA-N 1 2 282.351 2.340 50 0 CEAALO Cc1[nH+]cnc(NCCCNc2cccnc2)c1C ZINC000091873355 180277949 /nfs/dbraw/zinc/27/79/49/180277949.db2.gz DXMALEKXHWSGDE-UHFFFAOYSA-N 1 2 257.341 2.403 50 0 CEAALO 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COC(=O)[C@H](C)[N@@H+]1CC[C@@H](c2cccc(F)c2)C1 ZINC000229307136 370422930 /nfs/dbraw/zinc/42/29/30/370422930.db2.gz JBVQSOCKBFNHRI-CMPLNLGQSA-N 1 2 251.301 2.177 50 0 CEAALO COC(=O)[C@H](C)[N@H+]1CC[C@@H](c2cccc(F)c2)C1 ZINC000229307136 370422936 /nfs/dbraw/zinc/42/29/36/370422936.db2.gz JBVQSOCKBFNHRI-CMPLNLGQSA-N 1 2 251.301 2.177 50 0 CEAALO Cc1cccc(NC(=O)NC[C@@H]2Cn3cccc3C[N@H+]2C)c1 ZINC000257179127 371601758 /nfs/dbraw/zinc/60/17/58/371601758.db2.gz HYXMUVHMGMGYAW-MRXNPFEDSA-N 1 2 298.390 2.432 50 0 CEAALO Cc1cccc(NC(=O)NC[C@@H]2Cn3cccc3C[N@@H+]2C)c1 ZINC000257179127 371601763 /nfs/dbraw/zinc/60/17/63/371601763.db2.gz HYXMUVHMGMGYAW-MRXNPFEDSA-N 1 2 298.390 2.432 50 0 CEAALO COc1c(C)[nH+]c(C2CC2)nc1N1CCC(OC)CC1 ZINC000408518764 375506251 /nfs/dbraw/zinc/50/62/51/375506251.db2.gz YJSNEYZZXRCZOZ-UHFFFAOYSA-N 1 2 277.368 2.286 50 0 CEAALO CC1(C)SC[C@H]1[NH2+][C@@H](c1ncc[nH]1)c1cccnc1 ZINC000283405433 375701630 /nfs/dbraw/zinc/70/16/30/375701630.db2.gz QPWDAHYURNFQCW-VXGBXAGGSA-N 1 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283.335 2.415 50 0 CEAALO COc1cccc2c1CC[C@]2([NH3+])C(=O)OC(C)(C)C ZINC000725269360 539214894 /nfs/dbraw/zinc/21/48/94/539214894.db2.gz SLCWSDDQUDZIFY-OAHLLOKOSA-N 1 2 263.337 2.137 50 0 CEAALO CC[N@@H+]1CCc2c(sc3nc(SC)nc(N)c23)C1 ZINC000022034163 343378571 /nfs/dbraw/zinc/37/85/71/343378571.db2.gz JDRXAJDRSFMZOK-UHFFFAOYSA-N 1 2 280.422 2.373 50 0 CEAALO CC[N@H+]1CCc2c(sc3nc(SC)nc(N)c23)C1 ZINC000022034163 343378573 /nfs/dbraw/zinc/37/85/73/343378573.db2.gz JDRXAJDRSFMZOK-UHFFFAOYSA-N 1 2 280.422 2.373 50 0 CEAALO CC(C)NC(=O)Nc1ccccc1C[NH+]1CCOCC1 ZINC000048146776 362246849 /nfs/dbraw/zinc/24/68/49/362246849.db2.gz JXBRXRZZAHWZBC-UHFFFAOYSA-N 1 2 277.368 2.049 50 0 CEAALO NC(=O)C[N@@H+]1CCC[C@H]1c1ccc(Br)cc1 ZINC000052453209 343561312 /nfs/dbraw/zinc/56/13/12/343561312.db2.gz FRSUVFBWBQTNEA-NSHDSACASA-N 1 2 283.169 2.071 50 0 CEAALO NC(=O)C[N@H+]1CCC[C@H]1c1ccc(Br)cc1 ZINC000052453209 343561314 /nfs/dbraw/zinc/56/13/14/343561314.db2.gz FRSUVFBWBQTNEA-NSHDSACASA-N 1 2 283.169 2.071 50 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O=C(N[C@@H](Cn1cc[nH+]c1)c1ccccc1)c1ccno1 ZINC000220322158 370232278 /nfs/dbraw/zinc/23/22/78/370232278.db2.gz QIGGPIYCVRXTJS-ZDUSSCGKSA-N 1 2 282.303 2.042 50 0 CEAALO O=C(c1cc(Cl)ccc1O)N1CC([NH+]2CCCCC2)C1 ZINC000222906250 370258116 /nfs/dbraw/zinc/25/81/16/370258116.db2.gz CJWRTOYRGMYQSK-UHFFFAOYSA-N 1 2 294.782 2.356 50 0 CEAALO CN(CC(=O)Nc1cc(F)cc(F)c1)c1cccc[nH+]1 ZINC000225505478 370299517 /nfs/dbraw/zinc/29/95/17/370299517.db2.gz TZWNQNJVYQVPIB-UHFFFAOYSA-N 1 2 277.274 2.435 50 0 CEAALO C1CC(c2nc([C@H]3C[N@@H+]4CCCC[C@@H]4CO3)no2)C1 ZINC000225557183 370304237 /nfs/dbraw/zinc/30/42/37/370304237.db2.gz FBILEVNULXJUME-VXGBXAGGSA-N 1 2 263.341 2.263 50 0 CEAALO C1CC(c2nc([C@H]3C[N@H+]4CCCC[C@@H]4CO3)no2)C1 ZINC000225557183 370304238 /nfs/dbraw/zinc/30/42/38/370304238.db2.gz FBILEVNULXJUME-VXGBXAGGSA-N 1 2 263.341 2.263 50 0 CEAALO OC[C@H]1CCCN1c1cc(NC[C@@H]2CC=CCC2)[nH+]cn1 ZINC000229333256 370423298 /nfs/dbraw/zinc/42/32/98/370423298.db2.gz PGTNLDBFEPNQEC-ZIAGYGMSSA-N 1 2 288.395 2.206 50 0 CEAALO OC[C@H]1CCCN1c1cc(NC[C@@H]2CC=CCC2)nc[nH+]1 ZINC000229333256 370423304 /nfs/dbraw/zinc/42/33/04/370423304.db2.gz PGTNLDBFEPNQEC-ZIAGYGMSSA-N 1 2 288.395 2.206 50 0 CEAALO CC[N@H+](Cc1ccccc1Br)[C@H]1CCNC1=O ZINC000252509640 371450087 /nfs/dbraw/zinc/45/00/87/371450087.db2.gz YSUWTIYXLXSWKK-LBPRGKRZSA-N 1 2 297.196 2.160 50 0 CEAALO CC[N@@H+](Cc1ccccc1Br)[C@H]1CCNC1=O ZINC000252509640 371450093 /nfs/dbraw/zinc/45/00/93/371450093.db2.gz YSUWTIYXLXSWKK-LBPRGKRZSA-N 1 2 297.196 2.160 50 0 CEAALO Cc1noc2ncc(C(=O)N3CCC[C@@H]3c3[nH]cc[nH+]3)cc12 ZINC000253422879 371519475 /nfs/dbraw/zinc/51/94/75/371519475.db2.gz FUJDTKMXBIPPRX-GFCCVEGCSA-N 1 2 297.318 2.232 50 0 CEAALO CCn1cc[nH+]c1[C@H](C)NC(=O)c1ccn(C(C)C)n1 ZINC000408520645 375507830 /nfs/dbraw/zinc/50/78/30/375507830.db2.gz PVEQKUALFOLGAT-NSHDSACASA-N 1 2 275.356 2.171 50 0 CEAALO CCC[C@H](NC(=O)c1cc(OC)ccn1)c1[nH+]ccn1C ZINC000426360038 377398836 /nfs/dbraw/zinc/39/88/36/377398836.db2.gz PEGBMQJTRDUHKL-LBPRGKRZSA-N 1 2 288.351 2.095 50 0 CEAALO Cc1[nH+]c(CNC(=O)c2ccc3c(c2)C[C@H](C)O3)n(C)c1C ZINC000426615220 377424728 /nfs/dbraw/zinc/42/47/28/377424728.db2.gz WNPAOOBNDGFXOB-JTQLQIEISA-N 1 2 299.374 2.290 50 0 CEAALO Cc1ccc(C(=O)N[C@H]2CCc3[nH+]c[nH]c3C2)c2c1CCC2 ZINC000333595108 377797526 /nfs/dbraw/zinc/79/75/26/377797526.db2.gz UCIQEHOSUFMXPM-LBPRGKRZSA-N 1 2 295.386 2.494 50 0 CEAALO Cc1ccc(C(=O)N[C@H]2CCc3[nH]c[nH+]c3C2)c2c1CCC2 ZINC000333595108 377797537 /nfs/dbraw/zinc/79/75/37/377797537.db2.gz UCIQEHOSUFMXPM-LBPRGKRZSA-N 1 2 295.386 2.494 50 0 CEAALO Cc1nnc(CN(C)Cc2cc(C)cc(C)[nH+]2)s1 ZINC000299779708 379137886 /nfs/dbraw/zinc/13/78/86/379137886.db2.gz GQTGAGFUGMGWEC-UHFFFAOYSA-N 1 2 262.382 2.490 50 0 CEAALO CO[C@H]1C[C@H](N(C)C(=O)Nc2cc[nH+]c(C)c2)C12CCC2 ZINC000514842581 379155066 /nfs/dbraw/zinc/15/50/66/379155066.db2.gz HMPBVCMIGYKLEA-KBPBESRZSA-N 1 2 289.379 2.233 50 0 CEAALO Cc1cc(N2CCO[C@H](C)C2)nc(-c2ccncc2)[nH+]1 ZINC000084114717 135032013 /nfs/dbraw/zinc/03/20/13/135032013.db2.gz PIPPELWVAKYOIN-GFCCVEGCSA-N 1 2 270.336 2.072 50 0 CEAALO CCc1cnc(C[N@@H+]2CCOC3(CCCC3)C2)o1 ZINC000089289621 394647991 /nfs/dbraw/zinc/64/79/91/394647991.db2.gz HTUYMCLOSYAQBU-UHFFFAOYSA-N 1 2 250.342 2.382 50 0 CEAALO CCc1cnc(C[N@H+]2CCOC3(CCCC3)C2)o1 ZINC000089289621 394647997 /nfs/dbraw/zinc/64/79/97/394647997.db2.gz HTUYMCLOSYAQBU-UHFFFAOYSA-N 1 2 250.342 2.382 50 0 CEAALO Cc1ccc([C@H]2CSCC[N@@H+]2CCS(C)(=O)=O)cc1 ZINC000096407678 394681578 /nfs/dbraw/zinc/68/15/78/394681578.db2.gz KTWAVBYCYNYZTI-CQSZACIVSA-N 1 2 299.461 2.130 50 0 CEAALO Cc1ccc([C@H]2CSCC[N@H+]2CCS(C)(=O)=O)cc1 ZINC000096407678 394681584 /nfs/dbraw/zinc/68/15/84/394681584.db2.gz KTWAVBYCYNYZTI-CQSZACIVSA-N 1 2 299.461 2.130 50 0 CEAALO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)c1ccc(C)s1)C2 ZINC000097198519 394699372 /nfs/dbraw/zinc/69/93/72/394699372.db2.gz QSMAQCJBIRXMTB-LLVKDONJSA-N 1 2 275.377 2.306 50 0 CEAALO Cc1ccccc1C[C@@H](C)NC(=O)[C@@H](C)n1cc[nH+]c1 ZINC000049247936 400227064 /nfs/dbraw/zinc/22/70/64/400227064.db2.gz PALXLMJEXWFVDF-ZIAGYGMSSA-N 1 2 271.364 2.500 50 0 CEAALO CC(C)CNC(=O)C[N@@H+]1CCc2sccc2[C@@H]1C ZINC000007878571 170305522 /nfs/dbraw/zinc/30/55/22/170305522.db2.gz URNKFFUVOXMRGX-NSHDSACASA-N 1 2 266.410 2.439 50 0 CEAALO CC(C)CNC(=O)C[N@H+]1CCc2sccc2[C@@H]1C ZINC000007878571 170305523 /nfs/dbraw/zinc/30/55/23/170305523.db2.gz URNKFFUVOXMRGX-NSHDSACASA-N 1 2 266.410 2.439 50 0 CEAALO Cc1cc(NC(=O)c2cc(=O)[nH]c3ccccc32)cc[nH+]1 ZINC000008215848 170324993 /nfs/dbraw/zinc/32/49/93/170324993.db2.gz ZCLPMVJNGFPQRX-UHFFFAOYSA-N 1 2 279.299 2.484 50 0 CEAALO c1cn(-c2ccc(CSc3nnnn3C3CC3)cc2)c[nH+]1 ZINC000008706458 170348140 /nfs/dbraw/zinc/34/81/40/170348140.db2.gz ICMVLIXCBDGVCB-UHFFFAOYSA-N 1 2 298.375 2.486 50 0 CEAALO C[NH+]1CCN(CC(=O)C23CC4CC(CC(C4)C2)C3)CC1 ZINC000020841080 171275459 /nfs/dbraw/zinc/27/54/59/171275459.db2.gz NHNGHVMVHQCWQC-UHFFFAOYSA-N 1 2 276.424 2.019 50 0 CEAALO CN1CC[NH+](CC(=O)C23CC4CC(CC(C4)C2)C3)CC1 ZINC000020841080 171275460 /nfs/dbraw/zinc/27/54/60/171275460.db2.gz NHNGHVMVHQCWQC-UHFFFAOYSA-N 1 2 276.424 2.019 50 0 CEAALO CN(Cc1[nH+]ccn1C)C(=O)c1cc2ccccc2[nH]1 ZINC000037495023 173234955 /nfs/dbraw/zinc/23/49/55/173234955.db2.gz ZIKDGXWYBREHIJ-UHFFFAOYSA-N 1 2 268.320 2.174 50 0 CEAALO CCOC(=O)C(=O)Nc1ccc2[nH]c(C(C)C)[nH+]c2c1 ZINC000040267196 174218506 /nfs/dbraw/zinc/21/85/06/174218506.db2.gz BPDJGEUWUGTQPA-UHFFFAOYSA-N 1 2 275.308 2.188 50 0 CEAALO CC(C)[C@@H](C)NC(=O)C[N@@H+]1CCC[C@H](C(F)(F)F)C1 ZINC000040465802 174275051 /nfs/dbraw/zinc/27/50/51/174275051.db2.gz UXPBALQMVFKMIN-MNOVXSKESA-N 1 2 280.334 2.421 50 0 CEAALO CC(C)[C@@H](C)NC(=O)C[N@H+]1CCC[C@H](C(F)(F)F)C1 ZINC000040465802 174275052 /nfs/dbraw/zinc/27/50/52/174275052.db2.gz UXPBALQMVFKMIN-MNOVXSKESA-N 1 2 280.334 2.421 50 0 CEAALO O=C(NCCn1cc[nH+]c1)N1CCC[C@H]1c1ccsc1 ZINC000043311504 175004069 /nfs/dbraw/zinc/00/40/69/175004069.db2.gz SFBYUZSSUSGTJV-ZDUSSCGKSA-N 1 2 290.392 2.491 50 0 CEAALO OCCOCc1ccc(N[C@H]2CCCn3cc[nH+]c32)cc1 ZINC000655778960 415459740 /nfs/dbraw/zinc/45/97/40/415459740.db2.gz YLTXGVBFCAHAEJ-HNNXBMFYSA-N 1 2 287.363 2.339 50 0 CEAALO Cc1cnn(C[C@@H]2CCC[N@H+]2Cc2nnc(C(C)C)o2)c1 ZINC000071876019 176285434 /nfs/dbraw/zinc/28/54/34/176285434.db2.gz IPORRYKICJYIBA-ZDUSSCGKSA-N 1 2 289.383 2.363 50 0 CEAALO Cc1cnn(C[C@@H]2CCC[N@@H+]2Cc2nnc(C(C)C)o2)c1 ZINC000071876019 176285436 /nfs/dbraw/zinc/28/54/36/176285436.db2.gz IPORRYKICJYIBA-ZDUSSCGKSA-N 1 2 289.383 2.363 50 0 CEAALO CCC[C@H](C)CS(=O)(=O)NCc1ccc[nH+]c1N(C)C ZINC000071904687 176295803 /nfs/dbraw/zinc/29/58/03/176295803.db2.gz IDDCMQLCBUKEEC-LBPRGKRZSA-N 1 2 299.440 2.003 50 0 CEAALO CCc1noc([C@H](C)Sc2nc(N)cc(C)[nH+]2)n1 ZINC000072000747 176308792 /nfs/dbraw/zinc/30/87/92/176308792.db2.gz IYLMIAWSAJBFFD-ZETCQYMHSA-N 1 2 265.342 2.166 50 0 CEAALO Cc1ccc(C)c(O[C@@H](C)C(=O)N2CCn3c[nH+]cc3C2)c1 ZINC000072156872 176328376 /nfs/dbraw/zinc/32/83/76/176328376.db2.gz XZHDWCYTLGCGBJ-AWEZNQCLSA-N 1 2 299.374 2.310 50 0 CEAALO COc1c([C@@H]2CCC[N@@H+]2Cc2cc(C)no2)c(C)nn1C ZINC000072253704 176350442 /nfs/dbraw/zinc/35/04/42/176350442.db2.gz BOHVAYIDHVNQIG-ZDUSSCGKSA-N 1 2 290.367 2.371 50 0 CEAALO COc1c([C@@H]2CCC[N@H+]2Cc2cc(C)no2)c(C)nn1C ZINC000072253704 176350443 /nfs/dbraw/zinc/35/04/43/176350443.db2.gz BOHVAYIDHVNQIG-ZDUSSCGKSA-N 1 2 290.367 2.371 50 0 CEAALO O=C(CCc1cccs1)N[C@@H]1CCc2[nH+]ccn2C1 ZINC000072278573 176357090 /nfs/dbraw/zinc/35/70/90/176357090.db2.gz KBMUHQSYKJFPSX-LLVKDONJSA-N 1 2 275.377 2.008 50 0 CEAALO Cc1ccc(OCCC(=O)N[C@H]2CCc3[nH+]ccn3C2)cc1 ZINC000072278552 176357299 /nfs/dbraw/zinc/35/72/99/176357299.db2.gz RCWOVUZJAFWPJR-AWEZNQCLSA-N 1 2 299.374 2.092 50 0 CEAALO O[C@H]1c2ccccc2[C@]2(c3ccc(Cl)cc3)[NH2+]CCN12 ZINC000077285790 177248425 /nfs/dbraw/zinc/24/84/25/177248425.db2.gz IBYCREMIHFSWLD-JKSUJKDBSA-N 1 2 286.762 2.451 50 0 CEAALO CC(C)(C)OC(=O)N1CC[NH+](Cc2ccc(O)cc2)CC1 ZINC000059710616 260229329 /nfs/dbraw/zinc/22/93/29/260229329.db2.gz MHCKQOSVLILWQH-UHFFFAOYSA-N 1 2 292.379 2.445 50 0 CEAALO CC(C)(C)c1ccccc1OC[C@@H](O)C[NH+]1CCOCC1 ZINC000019781882 277269939 /nfs/dbraw/zinc/26/99/39/277269939.db2.gz JVXURMDVFHQIIU-AWEZNQCLSA-N 1 2 293.407 2.056 50 0 CEAALO C[C@H](CN1CCc2c(Cl)cccc2C1)[NH+]1CCOCC1 ZINC000299779735 278195185 /nfs/dbraw/zinc/19/51/85/278195185.db2.gz RMWGLYMAUZLNIU-CYBMUJFWSA-N 1 2 294.826 2.419 50 0 CEAALO Cc1cc(C)cc(-n2ncc3c2nc[nH+]c3N(C)C)c1 ZINC000009627498 278670128 /nfs/dbraw/zinc/67/01/28/278670128.db2.gz HREKRLJQNYVGQH-UHFFFAOYSA-N 1 2 267.336 2.498 50 0 CEAALO Nc1cc(-c2cccc(C(F)(F)F)c2F)[nH+]c(N)n1 ZINC000426648180 279556431 /nfs/dbraw/zinc/55/64/31/279556431.db2.gz RUVYCWYUGHODQE-UHFFFAOYSA-N 1 2 272.205 2.127 50 0 CEAALO O=C(NC1CCCCCC1)c1ccc(-n2cc[nH+]c2)nn1 ZINC000058224399 279824865 /nfs/dbraw/zinc/82/48/65/279824865.db2.gz BDEVRFVGRFBPKT-UHFFFAOYSA-N 1 2 285.351 2.115 50 0 CEAALO C[C@@H]1C[NH+](Cc2c(Cl)cnn2C)C[C@@H](C)S1 ZINC000170602996 288208177 /nfs/dbraw/zinc/20/81/77/288208177.db2.gz ISMXIMIRPQGGQH-RKDXNWHRSA-N 1 2 259.806 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O=C(C[NH+]1CCN(c2ccccc2)CC1)c1ccc[nH]1 ZINC000014914441 361461186 /nfs/dbraw/zinc/46/11/86/361461186.db2.gz JIOSIKHFTAVVRA-UHFFFAOYSA-N 1 2 269.348 2.020 50 0 CEAALO CC[C@H](C)NC(=O)C[N@H+](C)Cc1cc(C)ccc1OC ZINC000015312118 361470735 /nfs/dbraw/zinc/47/07/35/361470735.db2.gz CBZMUJYHXLWDMR-ZDUSSCGKSA-N 1 2 278.396 2.350 50 0 CEAALO CC[C@H](C)NC(=O)C[N@@H+](C)Cc1cc(C)ccc1OC ZINC000015312118 361470741 /nfs/dbraw/zinc/47/07/41/361470741.db2.gz CBZMUJYHXLWDMR-ZDUSSCGKSA-N 1 2 278.396 2.350 50 0 CEAALO COc1cc(C[NH+]2C[C@@H](C)O[C@H](C)C2)cc(OC)c1 ZINC000019606796 361545588 /nfs/dbraw/zinc/54/55/88/361545588.db2.gz JDQWDDUTBBUJRH-VXGBXAGGSA-N 1 2 265.353 2.313 50 0 CEAALO O=C(c1ccccc1F)N1CC[NH+](Cc2cccnc2)CC1 ZINC000019921081 361567878 /nfs/dbraw/zinc/56/78/78/361567878.db2.gz ULFUQCNVSKLCCC-UHFFFAOYSA-N 1 2 299.349 2.179 50 0 CEAALO COc1ccc(-c2cc(C[NH+]3CCOCC3)on2)cc1 ZINC000019933280 361569354 /nfs/dbraw/zinc/56/93/54/361569354.db2.gz YBCDHNSHDSQSHL-UHFFFAOYSA-N 1 2 274.320 2.182 50 0 CEAALO O=C(NC1CC1)[C@@H]([NH2+]Cc1ccccn1)c1ccccc1 ZINC000024346691 361609202 /nfs/dbraw/zinc/60/92/02/361609202.db2.gz WUNAAICHGWZKLA-INIZCTEOSA-N 1 2 281.359 2.191 50 0 CEAALO CCCC[NH2+][C@H](NC(C)=O)C(Cl)(Cl)Cl ZINC000024302816 361609591 /nfs/dbraw/zinc/60/95/91/361609591.db2.gz QSAOEPZWTBAINA-SSDOTTSWSA-N 1 2 261.580 2.209 50 0 CEAALO O=C(Cc1cn2ccccc2[nH+]1)NC(C1CC1)C1CC1 ZINC000024465375 361610484 /nfs/dbraw/zinc/61/04/84/361610484.db2.gz XRNRWGIUYWMUKP-UHFFFAOYSA-N 1 2 269.348 2.182 50 0 CEAALO Cc1ccc(NC(=O)Cn2c3ccccc3n(C)c2=[NH2+])cc1 ZINC000030822793 361702467 /nfs/dbraw/zinc/70/24/67/361702467.db2.gz WOSIWFUGMQMHEX-UHFFFAOYSA-N 1 2 294.358 2.406 50 0 CEAALO C[N@H+](Cc1cc(F)ccc1F)C1(C(N)=O)CCCC1 ZINC000093212386 364154061 /nfs/dbraw/zinc/15/40/61/364154061.db2.gz PLMRHNPGVMRERW-UHFFFAOYSA-N 1 2 268.307 2.195 50 0 CEAALO C[N@@H+](Cc1cc(F)ccc1F)C1(C(N)=O)CCCC1 ZINC000093212386 364154062 /nfs/dbraw/zinc/15/40/62/364154062.db2.gz PLMRHNPGVMRERW-UHFFFAOYSA-N 1 2 268.307 2.195 50 0 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2.314 50 0 CEAALO Cn1cnc(-c2noc(CCc3[nH]c4ccccc4[nH+]3)n2)c1 ZINC000020910104 171278988 /nfs/dbraw/zinc/27/89/88/171278988.db2.gz OYUYOPABUDBLHA-UHFFFAOYSA-N 1 2 294.318 2.132 50 0 CEAALO COc1cccc([C@@H](NC(=O)C2CC2)c2[nH+]ccn2C)c1 ZINC000029092617 171585973 /nfs/dbraw/zinc/58/59/73/171585973.db2.gz KVYMQTDWSUFNGF-CQSZACIVSA-N 1 2 285.347 2.044 50 0 CEAALO CCCCNC(=O)c1ccc(Cn2cc[nH+]c2)cc1 ZINC000038857601 174158414 /nfs/dbraw/zinc/15/84/14/174158414.db2.gz OYXGIQKVFFLUJR-UHFFFAOYSA-N 1 2 257.337 2.461 50 0 CEAALO CN(C)c1cc(CNC(=O)C[C@@H]2C=CCC2)cc[nH+]1 ZINC000040087504 174187997 /nfs/dbraw/zinc/18/79/97/174187997.db2.gz ZQSBDKDTINTJJY-GFCCVEGCSA-N 1 2 259.353 2.120 50 0 CEAALO Cc1ccc(NC(=O)NCCn2cc[nH+]c2)c(F)c1 ZINC000043325222 175006840 /nfs/dbraw/zinc/00/68/40/175006840.db2.gz VKPPHUPAHUINQY-UHFFFAOYSA-N 1 2 262.288 2.152 50 0 CEAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccc[nH]1)c1ccccc1 ZINC000048275190 175424730 /nfs/dbraw/zinc/42/47/30/175424730.db2.gz OWRQBQGWPCMMJS-AWEZNQCLSA-N 1 2 280.331 2.268 50 0 CEAALO CC[NH+](CC)Cc1nnc2sc(-c3cccnc3)nn12 ZINC000061722205 175654200 /nfs/dbraw/zinc/65/42/00/175654200.db2.gz HZLBQYQARVDJBW-UHFFFAOYSA-N 1 2 288.380 2.090 50 0 CEAALO O=C(NCCn1cc[nH+]c1)Nc1ccc(-c2cc[nH]n2)cc1 ZINC000071921173 176300531 /nfs/dbraw/zinc/30/05/31/176300531.db2.gz ACIWOGROIRVAJW-UHFFFAOYSA-N 1 2 296.334 2.095 50 0 CEAALO C[C@@H](c1[nH+]ccn1CCCc1nn[nH]n1)c1ccccc1 ZINC000072156341 176328836 /nfs/dbraw/zinc/32/88/36/176328836.db2.gz UZOKJURZOLFVJQ-GFCCVEGCSA-N 1 2 282.351 2.181 50 0 CEAALO Cc1ncc2c(n1)C[N@@H+](Cc1cccc3c1OCCO3)CC2 ZINC000072276649 176356847 /nfs/dbraw/zinc/35/68/47/176356847.db2.gz UGGRPNPWXFMGCT-UHFFFAOYSA-N 1 2 297.358 2.115 50 0 CEAALO Cc1ncc2c(n1)C[N@H+](Cc1cccc3c1OCCO3)CC2 ZINC000072276649 176356848 /nfs/dbraw/zinc/35/68/48/176356848.db2.gz UGGRPNPWXFMGCT-UHFFFAOYSA-N 1 2 297.358 2.115 50 0 CEAALO c1c[nH+]c(CN2CCN(c3nc4ccccc4s3)CC2)[nH]1 ZINC000077322150 177253048 /nfs/dbraw/zinc/25/30/48/177253048.db2.gz MHPHMBPDRCBBRN-UHFFFAOYSA-N 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298.346 2.037 50 0 CEAALO CC(C)=CC(=O)N1CC[NH+](Cc2cccc(O)c2)CC1 ZINC000096454903 527389899 /nfs/dbraw/zinc/38/98/99/527389899.db2.gz KKDOHLDXGCXBDQ-UHFFFAOYSA-N 1 2 274.364 2.003 50 0 CEAALO O=C(CC[C@H]1CCCOC1)NCc1ccn2cc[nH+]c2c1 ZINC000178370238 628017982 /nfs/dbraw/zinc/01/79/82/628017982.db2.gz XUAJQZBFNYQIKE-CYBMUJFWSA-N 1 2 287.363 2.157 50 0 CEAALO CC[N@H+]1[C@H](C)CN(c2ncncc2Br)C[C@@H]1C ZINC000874435489 640972417 /nfs/dbraw/zinc/97/24/17/640972417.db2.gz VIUMDVSVXNOMCU-AOOOYVTPSA-N 1 2 299.216 2.158 50 0 CEAALO CC[N@@H+]1[C@H](C)CN(c2ncncc2Br)C[C@@H]1C ZINC000874435489 640972418 /nfs/dbraw/zinc/97/24/18/640972418.db2.gz VIUMDVSVXNOMCU-AOOOYVTPSA-N 1 2 299.216 2.158 50 0 CEAALO CCC[C@H](C(=O)N(C)Cc1[nH+]ccn1C)C(C)C ZINC000095978298 185051769 /nfs/dbraw/zinc/05/17/69/185051769.db2.gz FWGSBQXFAXFZSJ-LBPRGKRZSA-N 1 2 251.374 2.451 50 0 CEAALO COC(=O)c1ccc(C[N@H+](C)[C@@H](C)c2nnc(C)o2)cc1 ZINC000095978782 185053276 /nfs/dbraw/zinc/05/32/76/185053276.db2.gz VPZPXIIHMFQMQZ-JTQLQIEISA-N 1 2 289.335 2.358 50 0 CEAALO COC(=O)c1ccc(C[N@@H+](C)[C@@H](C)c2nnc(C)o2)cc1 ZINC000095978782 185053277 /nfs/dbraw/zinc/05/32/77/185053277.db2.gz VPZPXIIHMFQMQZ-JTQLQIEISA-N 1 2 289.335 2.358 50 0 CEAALO Cc1nc(COCc2[nH]cc[nH+]2)nc2ccccc12 ZINC000095990964 185058314 /nfs/dbraw/zinc/05/83/14/185058314.db2.gz BGDSCPFRMFSGFL-UHFFFAOYSA-N 1 2 254.293 2.378 50 0 CEAALO CCN(Cc1c[nH+]c2ccccn12)C(=O)NC(C)C ZINC000096025082 185066917 /nfs/dbraw/zinc/06/69/17/185066917.db2.gz PBUYWXNKEIDKNQ-UHFFFAOYSA-N 1 2 260.341 2.274 50 0 CEAALO O=C(C[N@@H+]1CCc2sccc2C1)N1CCCCC1 ZINC000032879816 361761496 /nfs/dbraw/zinc/76/14/96/361761496.db2.gz VLARLHBLKYNDLJ-UHFFFAOYSA-N 1 2 264.394 2.119 50 0 CEAALO O=C(C[N@H+]1CCc2sccc2C1)N1CCCCC1 ZINC000032879816 361761499 /nfs/dbraw/zinc/76/14/99/361761499.db2.gz VLARLHBLKYNDLJ-UHFFFAOYSA-N 1 2 264.394 2.119 50 0 CEAALO CC[C@@H](Oc1ccccc1)C(=O)N[C@@H](C)Cn1cc[nH+]c1 ZINC000032923951 361766453 /nfs/dbraw/zinc/76/64/53/361766453.db2.gz KBDVXRKIDMWCLL-DZGCQCFKSA-N 1 2 287.363 2.245 50 0 CEAALO Clc1ccc(-n2nnnc2/C=C\[NH+]2CCCC2)cc1 ZINC000034871875 361796670 /nfs/dbraw/zinc/79/66/70/361796670.db2.gz AWZXHTKJIRNBCA-YFHOEESVSA-N 1 2 275.743 2.382 50 0 CEAALO CCc1cnc(N2CC[NH+](Cc3cccnc3)CC2)s1 ZINC000096441502 529655766 /nfs/dbraw/zinc/65/57/66/529655766.db2.gz YLFYVWRVBZSLBO-UHFFFAOYSA-N 1 2 288.420 2.423 50 0 CEAALO C[C@@H]1CCCN(c2nc(NCCO)c3ccccc3[nH+]2)C1 ZINC000041150032 362023063 /nfs/dbraw/zinc/02/30/63/362023063.db2.gz QYTBFXBJANGAGP-GFCCVEGCSA-N 1 2 286.379 2.270 50 0 CEAALO CC/C=C(/C)C(=O)NCc1cccnc1-n1cc[nH+]c1 ZINC000042498089 362099955 /nfs/dbraw/zinc/09/99/55/362099955.db2.gz MDQILXBFSDPBDX-XGICHPGQSA-N 1 2 270.336 2.240 50 0 CEAALO O=C(Oc1ccc(-n2cc[nH+]c2)cc1)c1ccncc1 ZINC000007039775 343357617 /nfs/dbraw/zinc/35/76/17/343357617.db2.gz PSXIGPXAUKBZMQ-UHFFFAOYSA-N 1 2 265.272 2.487 50 0 CEAALO CN1c2ccccc2[C@]2(C)CN(C3CCCCC3)C(=O)[C@@]12[NH3+] ZINC000005739221 343354771 /nfs/dbraw/zinc/35/47/71/343354771.db2.gz ZMPDATKMRLCVAV-ZWKOTPCHSA-N 1 2 299.418 2.224 50 0 CEAALO CSC[C@H](C)C(=O)NCCc1cn2c(cccc2C)[nH+]1 ZINC000585089717 539317076 /nfs/dbraw/zinc/31/70/76/539317076.db2.gz WAJGULBFFLZSCR-NSHDSACASA-N 1 2 291.420 2.301 50 0 CEAALO Cc1nnsc1C[N@@H+](C)Cc1[nH]cc(C)c(=O)c1C ZINC000253536135 539321875 /nfs/dbraw/zinc/32/18/75/539321875.db2.gz AJFBJPFATXOQPP-UHFFFAOYSA-N 1 2 278.381 2.196 50 0 CEAALO Cc1nnsc1C[N@H+](C)Cc1[nH]cc(C)c(=O)c1C ZINC000253536135 539321877 /nfs/dbraw/zinc/32/18/77/539321877.db2.gz AJFBJPFATXOQPP-UHFFFAOYSA-N 1 2 278.381 2.196 50 0 CEAALO C[C@H]1NC(=S)N(c2cccc(Oc3cc[nH+]cc3)c2)C1=O ZINC000072280928 343802941 /nfs/dbraw/zinc/80/29/41/343802941.db2.gz MTTYWQSRYCOMAX-SNVBAGLBSA-N 1 2 299.355 2.484 50 0 CEAALO Cc1nn(C)c(Cl)c1[C@H]1CCCN1Cc1[nH+]ccn1C ZINC000075605194 343858795 /nfs/dbraw/zinc/85/87/95/343858795.db2.gz PPGVJPFXFRLVFY-LLVKDONJSA-N 1 2 293.802 2.453 50 0 CEAALO Cc1nnc([C@H](C)[NH+]2CCN(c3ccc(F)cc3)CC2)o1 ZINC000048274559 362253669 /nfs/dbraw/zinc/25/36/69/362253669.db2.gz IBOQRAZEEVDPNM-NSHDSACASA-N 1 2 290.342 2.400 50 0 CEAALO Fc1cccc(C[NH+]2CCN(c3ncccn3)CC2)c1F ZINC000048368060 362260748 /nfs/dbraw/zinc/26/07/48/362260748.db2.gz MEUMZTDMETYHJU-UHFFFAOYSA-N 1 2 290.317 2.077 50 0 CEAALO C[C@H](c1ccccn1)N1CC[NH+](Cc2cccn2C)CC1 ZINC000155016460 344436777 /nfs/dbraw/zinc/43/67/77/344436777.db2.gz LORFWRODSVXTIT-OAHLLOKOSA-N 1 2 284.407 2.299 50 0 CEAALO O=C(CCc1c[nH+]c[nH]1)N1CC[C@@H](Nc2ccccc2)C1 ZINC000170607993 344486133 /nfs/dbraw/zinc/48/61/33/344486133.db2.gz WKPABNHJBMUQCS-OAHLLOKOSA-N 1 2 284.363 2.055 50 0 CEAALO O=C(CCc1c[nH]c[nH+]1)N1CC[C@@H](Nc2ccccc2)C1 ZINC000170607993 344486136 /nfs/dbraw/zinc/48/61/36/344486136.db2.gz WKPABNHJBMUQCS-OAHLLOKOSA-N 1 2 284.363 2.055 50 0 CEAALO CCCc1nnc([C@H]2C[N@@H+]([C@@H]3C=CCCC3)CCO2)[nH]1 ZINC000229300425 344565714 /nfs/dbraw/zinc/56/57/14/344565714.db2.gz BBZIRLAIECAUJV-CHWSQXEVSA-N 1 2 276.384 2.239 50 0 CEAALO CCCc1nnc([C@H]2C[N@H+]([C@@H]3C=CCCC3)CCO2)[nH]1 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/nfs/dbraw/zinc/98/85/84/362988584.db2.gz PIAFFYRPGRIGSJ-ZDUSSCGKSA-N 1 2 273.336 2.272 50 0 CEAALO CC(C)c1[nH+]ccn1[C@H]1CCCN(C(=O)c2cnc[nH]2)C1 ZINC000069871532 363010403 /nfs/dbraw/zinc/01/04/03/363010403.db2.gz UDAGMIKNZUTUNR-LBPRGKRZSA-N 1 2 287.367 2.207 50 0 CEAALO O=C(Cn1cc[nH+]c1)N[C@H](c1nccs1)c1ccccc1 ZINC000069951696 363016041 /nfs/dbraw/zinc/01/60/41/363016041.db2.gz VZKLTYQLXMPIRJ-AWEZNQCLSA-N 1 2 298.371 2.245 50 0 CEAALO Cc1cc(C)n(C2C[NH+](Cc3cnc(C)s3)C2)n1 ZINC000070037057 363023161 /nfs/dbraw/zinc/02/31/61/363023161.db2.gz JUBJIRRHOCALNF-UHFFFAOYSA-N 1 2 262.382 2.322 50 0 CEAALO Cc1cnn(C[C@H]2CCC[N@@H+]2Cc2nnc(C3CC3)o2)c1 ZINC000070039838 363023494 /nfs/dbraw/zinc/02/34/94/363023494.db2.gz HTKCDPDUNACBEQ-CYBMUJFWSA-N 1 2 287.367 2.117 50 0 CEAALO Cc1cnn(C[C@H]2CCC[N@H+]2Cc2nnc(C3CC3)o2)c1 ZINC000070039838 363023503 /nfs/dbraw/zinc/02/35/03/363023503.db2.gz HTKCDPDUNACBEQ-CYBMUJFWSA-N 1 2 287.367 2.117 50 0 CEAALO CN(Cc1[nH]cc[nH+]1)C(=O)CCCc1cccs1 ZINC000070980996 363107910 /nfs/dbraw/zinc/10/79/10/363107910.db2.gz SHLDHFXKLFKFOL-UHFFFAOYSA-N 1 2 263.366 2.453 50 0 CEAALO c1cn(Cc2cnn(-c3ccccc3)n2)c([C@H]2CCOC2)[nH+]1 ZINC000071775650 363112837 /nfs/dbraw/zinc/11/28/37/363112837.db2.gz XQYLZYNQIFPSGV-ZDUSSCGKSA-N 1 2 295.346 2.016 50 0 CEAALO c1cn(Cc2cnn(-c3ccccc3)n2)c([C@@H]2CCOC2)[nH+]1 ZINC000071775649 363113673 /nfs/dbraw/zinc/11/36/73/363113673.db2.gz XQYLZYNQIFPSGV-CYBMUJFWSA-N 1 2 295.346 2.016 50 0 CEAALO C[C@H](C(=O)N1CCC[C@@H](c2nccs2)C1)n1cc[nH+]c1 ZINC000072273451 363124951 /nfs/dbraw/zinc/12/49/51/363124951.db2.gz YRWAUQBULGADQA-VXGBXAGGSA-N 1 2 290.392 2.307 50 0 CEAALO Cc1cn2c([nH+]1)CC[C@H](NC(=O)CCCc1ccccn1)C2 ZINC000072274103 363125935 /nfs/dbraw/zinc/12/59/35/363125935.db2.gz LSULPDUVKYQLJG-HNNXBMFYSA-N 1 2 298.390 2.040 50 0 CEAALO CCc1cc(NCCn2cc[nH+]c2)n2nc(C)c(C)c2n1 ZINC000072426909 363133924 /nfs/dbraw/zinc/13/39/24/363133924.db2.gz UQQQHWGNPNUQIT-UHFFFAOYSA-N 1 2 284.367 2.217 50 0 CEAALO Cc1ccc2oc(=N[C@@H](C)c3[nH+]ccn3C)[nH]c2c1 ZINC000585099464 539892225 /nfs/dbraw/zinc/89/22/25/539892225.db2.gz MBGAMZIFDGDNIJ-JTQLQIEISA-N 1 2 256.309 2.465 50 0 CEAALO O=C(/C=C/c1ccccc1)N[C@@H]1CCN(c2cccc[nH+]2)C1 ZINC000152965084 188056084 /nfs/dbraw/zinc/05/60/84/188056084.db2.gz MSKSUIDNQNRLPD-ZNFPLGDCSA-N 1 2 293.370 2.490 50 0 CEAALO O=C(Cc1cccs1)N[C@H]1CCN(c2cccc[nH+]2)C1 ZINC000153077142 188063387 /nfs/dbraw/zinc/06/33/87/188063387.db2.gz CJFAKZCUTTWHOI-LBPRGKRZSA-N 1 2 287.388 2.081 50 0 CEAALO Cc1[nH+]c2c(F)cccc2c(N2CC[C@@H](C(N)=O)C2)c1C ZINC000095464264 540163362 /nfs/dbraw/zinc/16/33/62/540163362.db2.gz FCRYCONBBOEJOU-LLVKDONJSA-N 1 2 287.338 2.302 50 0 CEAALO O=C(NCCc1c[nH+]c[nH]1)[C@H](c1ccccc1)n1cccc1 ZINC000575443306 366289534 /nfs/dbraw/zinc/28/95/34/366289534.db2.gz RHUWERJUMHSPDM-INIZCTEOSA-N 1 2 294.358 2.160 50 0 CEAALO O=C(NCCc1c[nH]c[nH+]1)[C@H](c1ccccc1)n1cccc1 ZINC000575443306 366289542 /nfs/dbraw/zinc/28/95/42/366289542.db2.gz RHUWERJUMHSPDM-INIZCTEOSA-N 1 2 294.358 2.160 50 0 CEAALO O=C(CCc1c[nH]c2ccccc12)N1CC(n2cc[nH+]c2)C1 ZINC000575548950 366295088 /nfs/dbraw/zinc/29/50/88/366295088.db2.gz JRAZDCDEYWVJPE-UHFFFAOYSA-N 1 2 294.358 2.381 50 0 CEAALO CC[C@@H](NC(=O)c1cc(C)nc(C)n1)c1[nH]cc(C)[nH+]1 ZINC000670448195 540414119 /nfs/dbraw/zinc/41/41/19/540414119.db2.gz VCNIDXXRACGRED-LLVKDONJSA-N 1 2 273.340 2.006 50 0 CEAALO c1onc2c1C[N@H+](Cc1cc(-c3ccccn3)no1)CC2 ZINC000670455061 540417952 /nfs/dbraw/zinc/41/79/52/540417952.db2.gz GLMNCJWRRAAGJN-UHFFFAOYSA-N 1 2 282.303 2.283 50 0 CEAALO c1onc2c1C[N@@H+](Cc1cc(-c3ccccn3)no1)CC2 ZINC000670455061 540417956 /nfs/dbraw/zinc/41/79/56/540417956.db2.gz GLMNCJWRRAAGJN-UHFFFAOYSA-N 1 2 282.303 2.283 50 0 CEAALO Cc1c(C(=O)N2CCC(Oc3cc[nH+]cc3)CC2)ccn1C ZINC000670454569 540418505 /nfs/dbraw/zinc/41/85/05/540418505.db2.gz SBHYFUNEAIRPTM-UHFFFAOYSA-N 1 2 299.374 2.412 50 0 CEAALO Cc1ccc(C(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000000093935 361128293 /nfs/dbraw/zinc/12/82/93/361128293.db2.gz 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AVDSTGPCMIXUGU-UHFFFAOYSA-N 1 2 271.345 2.274 50 0 CEAALO C[C@@H]1C[C@H]([N@H+]2CC=C(c3ccccc3)CC2)C(=O)O1 ZINC000012894253 361406655 /nfs/dbraw/zinc/40/66/55/361406655.db2.gz WOLPXPGKFUZRJJ-DOMZBBRYSA-N 1 2 257.333 2.480 50 0 CEAALO C[C@@H]1C[C@H]([N@@H+]2CC=C(c3ccccc3)CC2)C(=O)O1 ZINC000012894253 361406662 /nfs/dbraw/zinc/40/66/62/361406662.db2.gz WOLPXPGKFUZRJJ-DOMZBBRYSA-N 1 2 257.333 2.480 50 0 CEAALO Cn1ncc2c1nc[nH+]c2N[C@H]1CCc2ccccc21 ZINC000014167936 361449568 /nfs/dbraw/zinc/44/95/68/361449568.db2.gz UGHYFGRUNPLSHY-ZDUSSCGKSA-N 1 2 265.320 2.463 50 0 CEAALO Cc1ccccc1NC(=O)[C@H](C)[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000016332927 361488009 /nfs/dbraw/zinc/48/80/09/361488009.db2.gz FULZYLUUPSEDKK-MJBXVCDLSA-N 1 2 276.380 2.431 50 0 CEAALO Cc1ccccc1NC(=O)[C@H](C)[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000016332927 361488010 /nfs/dbraw/zinc/48/80/10/361488010.db2.gz FULZYLUUPSEDKK-MJBXVCDLSA-N 1 2 276.380 2.431 50 0 CEAALO Cc1ccccc1OCCN(C)c1[nH+]cnc2c1cnn2C ZINC000014274010 361456434 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ZINC000095418531 364368676 /nfs/dbraw/zinc/36/86/76/364368676.db2.gz AHNYVRBRWWKOJV-LLVKDONJSA-N 1 2 281.356 2.082 50 0 CEAALO C[C@H](c1ccccn1)[N@H+](CC(N)=O)Cc1ccccc1 ZINC000095456000 364385278 /nfs/dbraw/zinc/38/52/78/364385278.db2.gz DDRWUDLMOHTSFJ-CYBMUJFWSA-N 1 2 269.348 2.130 50 0 CEAALO C[C@H](c1ccccn1)[N@@H+](CC(N)=O)Cc1ccccc1 ZINC000095456000 364385285 /nfs/dbraw/zinc/38/52/85/364385285.db2.gz DDRWUDLMOHTSFJ-CYBMUJFWSA-N 1 2 269.348 2.130 50 0 CEAALO CNc1cc[nH+]c(C[C@@H]2COc3c(cccc3OC)C2)n1 ZINC000095375401 364351613 /nfs/dbraw/zinc/35/16/13/364351613.db2.gz HDODFNPDDLRADU-LLVKDONJSA-N 1 2 285.347 2.321 50 0 CEAALO CCCc1nc(C[NH2+][C@H]2CC(C)(C)OC2(C)C)no1 ZINC000097103333 364451488 /nfs/dbraw/zinc/45/14/88/364451488.db2.gz DGZKUTZWCIDKBY-JTQLQIEISA-N 1 2 267.373 2.458 50 0 CEAALO COC[C@H]([NH2+]CC(=O)N1[C@H](C)CCC[C@@H]1C)c1ccco1 ZINC000097110630 364455231 /nfs/dbraw/zinc/45/52/31/364455231.db2.gz VRPDJDJADSDXRU-MJBXVCDLSA-N 1 2 294.395 2.346 50 0 CEAALO O=C(c1ccccc1-c1[nH]cc[nH+]1)N1CCSCC1 ZINC000097515224 364508334 /nfs/dbraw/zinc/50/83/34/364508334.db2.gz YCAPJEWQOXPOCJ-UHFFFAOYSA-N 1 2 273.361 2.266 50 0 CEAALO Cn1cc[nH+]c1C1CCN(C(=O)CCc2ccncc2)CC1 ZINC000097610199 364512815 /nfs/dbraw/zinc/51/28/15/364512815.db2.gz BUOIRZCVWBDPDE-UHFFFAOYSA-N 1 2 298.390 2.154 50 0 CEAALO CC(C)c1ncc(C(=O)N2CCC(c3[nH]cc[nH+]3)CC2)cn1 ZINC000097637953 364514086 /nfs/dbraw/zinc/51/40/86/364514086.db2.gz ZYHPYSPLTXKYOQ-UHFFFAOYSA-N 1 2 299.378 2.343 50 0 CEAALO COCC[C@@H]1C[N@H+](Cc2cccc(F)c2)CCO1 ZINC000097713555 364516332 /nfs/dbraw/zinc/51/63/32/364516332.db2.gz OJRLSEAGTHDFME-CQSZACIVSA-N 1 2 253.317 2.063 50 0 CEAALO COCC[C@@H]1C[N@@H+](Cc2cccc(F)c2)CCO1 ZINC000097713555 364516338 /nfs/dbraw/zinc/51/63/38/364516338.db2.gz OJRLSEAGTHDFME-CQSZACIVSA-N 1 2 253.317 2.063 50 0 CEAALO C[C@@H]([NH2+]Cc1nn(C)c2ccccc12)c1nccn1C ZINC000680635742 541440057 /nfs/dbraw/zinc/44/00/57/541440057.db2.gz DRKRQMCBTZLZJD-LLVKDONJSA-N 1 2 269.352 2.158 50 0 CEAALO 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282.294 2.160 50 0 CEAALO Cc1cc(C(=O)N2CC[NH+](Cc3ccsc3)CC2)no1 ZINC000049412335 400230833 /nfs/dbraw/zinc/23/08/33/400230833.db2.gz XSRXHVWYJCGASS-UHFFFAOYSA-N 1 2 291.376 2.003 50 0 CEAALO Cc1cccc(C[N@@H+]2CCC[C@@H](c3ccn[nH]3)C2)n1 ZINC000200479894 400298281 /nfs/dbraw/zinc/29/82/81/400298281.db2.gz DQDXKVRFYURCCL-CYBMUJFWSA-N 1 2 256.353 2.493 50 0 CEAALO Cc1cccc(C[N@H+]2CCC[C@@H](c3ccn[nH]3)C2)n1 ZINC000200479894 400298286 /nfs/dbraw/zinc/29/82/86/400298286.db2.gz DQDXKVRFYURCCL-CYBMUJFWSA-N 1 2 256.353 2.493 50 0 CEAALO C[N@H+](CC(=O)NCc1ccccc1F)Cc1ccco1 ZINC000007523755 170288894 /nfs/dbraw/zinc/28/88/94/170288894.db2.gz NKMMDHGJIWUUHG-UHFFFAOYSA-N 1 2 276.311 2.167 50 0 CEAALO C[N@@H+](CC(=O)NCc1ccccc1F)Cc1ccco1 ZINC000007523755 170288895 /nfs/dbraw/zinc/28/88/95/170288895.db2.gz NKMMDHGJIWUUHG-UHFFFAOYSA-N 1 2 276.311 2.167 50 0 CEAALO COc1ccccc1CNC(=O)C[N@H+](C)Cc1ccco1 ZINC000008198298 170323792 /nfs/dbraw/zinc/32/37/92/170323792.db2.gz NZOQFUBMPGVFBV-UHFFFAOYSA-N 1 2 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/nfs/dbraw/zinc/35/78/02/176357802.db2.gz WLDYKLFQYIRTQF-OAHLLOKOSA-N 1 2 283.375 2.174 50 0 CEAALO CCc1c[nH+]c(C)nc1N1CCN(c2ccccc2O)CC1 ZINC000065531317 276696519 /nfs/dbraw/zinc/69/65/19/276696519.db2.gz YYQOWQKEMNWIQK-UHFFFAOYSA-N 1 2 298.390 2.380 50 0 CEAALO O=C1Cc2ccccc2N1CCNc1cc[nH+]c(C2CC2)n1 ZINC000110474420 279729212 /nfs/dbraw/zinc/72/92/12/279729212.db2.gz UVXNKKMAGRJYIG-UHFFFAOYSA-N 1 2 294.358 2.355 50 0 CEAALO Cc1[nH+]c2n(c1C)CCN(Cc1cccc3c1OCCO3)C2 ZINC000065523322 293495931 /nfs/dbraw/zinc/49/59/31/293495931.db2.gz YXHOMTIWXSHJNF-UHFFFAOYSA-N 1 2 299.374 2.287 50 0 CEAALO CCc1ccccc1NC(=O)NCCn1cc[nH+]c1 ZINC000043402972 326935288 /nfs/dbraw/zinc/93/52/88/326935288.db2.gz DLLGWVIJOAJKCJ-UHFFFAOYSA-N 1 2 258.325 2.267 50 0 CEAALO Cc1cc(NC(=O)NC[C@@H](O)c2ccc(F)cc2)cc[nH+]1 ZINC000096489195 533968147 /nfs/dbraw/zinc/96/81/47/533968147.db2.gz HZAONTLUKYOUDX-CQSZACIVSA-N 1 2 289.310 2.384 50 0 CEAALO CC(C)c1csc(CNC(=O)CCc2[nH+]ccn2C)n1 ZINC000952995377 614316984 /nfs/dbraw/zinc/31/69/84/614316984.db2.gz JZZUEAGBCLVDFW-UHFFFAOYSA-N 1 2 292.408 2.249 50 0 CEAALO Cc1cc(-c2ccccc2C[NH+]2CCOCC2)c(=O)[nH]c1C ZINC000096142197 625517089 /nfs/dbraw/zinc/51/70/89/625517089.db2.gz NMTDZXRFYRJFKI-UHFFFAOYSA-N 1 2 298.386 2.491 50 0 CEAALO