smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCNC(=O)C[NH+]1C[C@H](C)C[C@@H](C)C1 ZINC000040466050 538971091 /nfs/dbraw/zinc/97/10/91/538971091.db2.gz PHNMOGVWAIKIFQ-GHMZBOCLSA-N 1 0 208.305 0.714 50 30 BCEARO CC[N+](C)(CC)CCNC(=O)/C(C)=N/O ZINC000004350312 342854871 /nfs/dbraw/zinc/85/48/71/342854871.db2.gz SOLRSENMKNHUKX-UHFFFAOYSA-O 1 0 216.305 0.439 50 30 BCEARO CC(=NO)[C@H](C)[N+](=O)C=C1NC(C)=C(C)N1O ZINC000013776956 342871897 /nfs/dbraw/zinc/87/18/97/342871897.db2.gz BLJBTIFPFUWTHJ-BEEMIFPDSA-N 1 0 240.263 0.905 50 30 BCEARO CC(C)(C)C(=O)C[N+]12CN3CN(CN(C3)C1)C2 ZINC000019321883 342945394 /nfs/dbraw/zinc/94/53/94/342945394.db2.gz CKHWLJOWEUKHDL-UHFFFAOYSA-N 1 0 239.343 0.110 50 30 BCEARO CC[NH+]=C(NCCCOCC)N1CCOCC1 ZINC000072272398 343126869 /nfs/dbraw/zinc/12/68/69/343126869.db2.gz MWDGBEVYRDNKDN-UHFFFAOYSA-N 1 0 243.351 0.711 50 30 BCEARO C/C(=N\O)C(=O)NCCC[N+](C)(C)C ZINC000013662078 187251031 /nfs/dbraw/zinc/25/10/31/187251031.db2.gz GNBPSDDCQDRGNF-UHFFFAOYSA-O 1 0 202.278 0.049 50 30 BCEARO COC(=O)C1=C(O)CC(N)=C[C@@H]1c1ccco1 ZINC000040162997 343397478 /nfs/dbraw/zinc/39/74/78/343397478.db2.gz HZAFOFAALWDUCC-KCJUWKMLSA-N 1 0 235.239 0.968 50 30 BCEARO Cn1c[n+](N=Cc2cccc([N+](=O)[O-])c2)cn1 ZINC000000124275 344555638 /nfs/dbraw/zinc/55/56/38/344555638.db2.gz QLOWNOGSAKAZQD-IZZDOVSWSA-N 1 0 232.223 0.498 50 30 BCEARO Cc1cccc2c1OCCC2=NNC(N)=[NH2+] ZINC000019851037 179221145 /nfs/dbraw/zinc/22/11/45/179221145.db2.gz BALGOXAVJUEQJX-NTEUORMPSA-N 1 0 218.260 0.965 50 30 BCEARO N#Cc1ccccc1OCC[NH2+]C1(C(N)=O)CC1 ZINC000195554173 347638503 /nfs/dbraw/zinc/63/85/03/347638503.db2.gz CIXJUVMKXZATQI-UHFFFAOYSA-N 1 0 245.282 0.545 50 30 BCEARO C#CC[N@H+](CC#CC)CCC(=O)N1CCOCC1 ZINC000076089588 362969618 /nfs/dbraw/zinc/96/96/18/362969618.db2.gz BOFSRSGQLYWVFS-UHFFFAOYSA-N 1 0 248.326 0.194 50 30 BCEARO C#CCNC(NCCCOCC)=[NH+]CC ZINC000073482019 351165722 /nfs/dbraw/zinc/16/57/22/351165722.db2.gz ROQUVUVETUODCM-UHFFFAOYSA-N 1 0 211.309 0.601 50 30 BCEARO C[NH+]=C(NCCn1cccn1)NC(C)C ZINC000113771025 188327261 /nfs/dbraw/zinc/32/72/61/188327261.db2.gz UTQSVRVTGQDDGV-UHFFFAOYSA-N 1 0 209.297 0.457 50 30 BCEARO N#CCC(=O)Nc1ccc(NCC[NH3+])nc1 ZINC000299803910 181034024 /nfs/dbraw/zinc/03/40/24/181034024.db2.gz KKQBIXPZLHUJLI-UHFFFAOYSA-N 1 0 219.248 0.304 50 30 BCEARO N#C[C@@H]1C[NH2+]C[C@@]12C(=O)Nc1ccccc12 ZINC000083255180 181060928 /nfs/dbraw/zinc/06/09/28/181060928.db2.gz OWISKWPQNNOZGG-PRHODGIISA-N 1 0 213.240 0.619 50 30 BCEARO N#Cc1ccc(C[NH2+]CCN2CCOCC2)cc1 ZINC000019954404 181108843 /nfs/dbraw/zinc/10/88/43/181108843.db2.gz IRLZRRJMDQHMIP-UHFFFAOYSA-N 1 0 245.326 0.980 50 30 BCEARO N=C(NC(N)=[NH2+])Nc1cccc(Cl)c1F ZINC000002243312 181188526 /nfs/dbraw/zinc/18/85/26/181188526.db2.gz FEIQWXUHDJVXRB-UHFFFAOYSA-N 1 0 229.646 0.908 50 30 BCEARO Cn1cc(-c2ccc(C(N)=NO)cc2)[n+](C)c1 ZINC000015973669 134193800 /nfs/dbraw/zinc/19/38/00/134193800.db2.gz CSLKZFBKAQMDPY-UHFFFAOYSA-O 1 0 231.279 0.611 50 30 BCEARO NC(=[NH2+])NN=Cc1c[nH]c2ccccc12 ZINC000004371109 181323370 /nfs/dbraw/zinc/32/33/70/181323370.db2.gz PLOJIDIFSZLLJY-MKMNVTDBSA-N 1 0 201.233 0.775 50 30 BCEARO CC[C@@H](C)NC(=[NH2+])NCCC(=O)N(CC)CC ZINC000065503029 361581703 /nfs/dbraw/zinc/58/17/03/361581703.db2.gz DYFYUCZXJHUTOD-SNVBAGLBSA-N 1 0 242.367 0.948 50 30 BCEARO CCNC(NC[C@H]1CCCS1(=O)=O)=[NH+]CC ZINC000130674552 364016295 /nfs/dbraw/zinc/01/62/95/364016295.db2.gz TVNCHXIGBHBGQL-SECBINFHSA-N 1 0 247.364 0.139 50 30 BCEARO CC(=O)C[n+]1c(N)n(C)c2ccccc21 ZINC000005283421 368418067 /nfs/dbraw/zinc/41/80/67/368418067.db2.gz FGCINTPAMXEICI-UHFFFAOYSA-O 1 0 204.253 0.637 50 30 BCEARO C=C(C)CNC(=[NH2+])NCc1cc(C)on1 ZINC000225547026 371554730 /nfs/dbraw/zinc/55/47/30/371554730.db2.gz VJNSWPYZDRMAMT-UHFFFAOYSA-N 1 0 208.265 0.963 50 30 BCEARO CCCCn1cc(NC(=O)OC)[o+]n1 ZINC000004142877 372151388 /nfs/dbraw/zinc/15/13/88/372151388.db2.gz XYCFWFRRLXWCRJ-UHFFFAOYSA-O 1 0 200.218 0.954 50 30 BCEARO CCCNC(NCCn1cccn1)=[NH+]C ZINC000114069867 169183743 /nfs/dbraw/zinc/18/37/43/169183743.db2.gz DNJXEZKTEQNHMQ-UHFFFAOYSA-N 1 0 209.297 0.458 50 30 BCEARO C=C(C)C[N@H+](CC)CCCS(=O)(=O)NC ZINC000071908250 384156554 /nfs/dbraw/zinc/15/65/54/384156554.db2.gz FZEOWZWOYLHGPB-UHFFFAOYSA-N 1 0 234.365 0.824 50 30 BCEARO C[NH+](C)C[C@H]1CN(CCCC#N)CCO1 ZINC000069665648 384205260 /nfs/dbraw/zinc/20/52/60/384205260.db2.gz FSQHLZQCOOBKRY-NSHDSACASA-N 1 0 211.309 0.553 50 30 BCEARO Cn1cc(C#N)cc1C(=O)NCC[C@@H]1CCC[NH2+]1 ZINC000097532522 384231106 /nfs/dbraw/zinc/23/11/06/384231106.db2.gz NWNVRHOHAOENAQ-NSHDSACASA-N 1 0 246.314 0.769 50 30 BCEARO C=CCCS(=O)(=O)NC[C@H]1CCC[N@H+]1CC ZINC000097102324 384360185 /nfs/dbraw/zinc/36/01/85/384360185.db2.gz CDCCYCBHGSMFGP-LLVKDONJSA-N 1 0 246.376 0.966 50 30 BCEARO C[NH+](C)CCNC(=O)C(=O)Nc1nccs1 ZINC000049577485 384551066 /nfs/dbraw/zinc/55/10/66/384551066.db2.gz PIJMBHXFDHRUET-UHFFFAOYSA-N 1 0 242.304 0.409 50 30 BCEARO CC[C@H]1CN(CC#N)CC[N@@H+]1C[C@@H](C)O ZINC000072279729 384650136 /nfs/dbraw/zinc/65/01/36/384650136.db2.gz SAKWPOCKIUDFQJ-MNOVXSKESA-N 1 0 211.309 0.287 50 30 BCEARO O=S1(=O)CC[C@H](NC2=[NH+]CCCCC2)C1 ZINC000073666977 384655593 /nfs/dbraw/zinc/65/55/93/384655593.db2.gz PRRZYVAQQCJIEQ-VIFPVBQESA-N 1 0 230.333 0.736 50 30 BCEARO CC1(C)CC(=O)C(=CC[NH2+]CCO)C(=O)C1 ZINC000086016294 384981516 /nfs/dbraw/zinc/98/15/16/384981516.db2.gz VJGSAOXEFXRXIO-UHFFFAOYSA-N 1 0 225.288 0.453 50 30 BCEARO CC(=O)OC(C)(C)C#CCN1CC[NH+](C)CC1 ZINC000019707623 386785452 /nfs/dbraw/zinc/78/54/52/386785452.db2.gz RUJOJSWACJRMTC-UHFFFAOYSA-N 1 0 238.331 0.579 50 30 BCEARO C[N@H+](CC(=O)NCCC#N)C1CCCC1 ZINC000053436678 387782289 /nfs/dbraw/zinc/78/22/89/387782289.db2.gz HHULJMDYKGAWFK-UHFFFAOYSA-N 1 0 209.293 0.891 50 30 BCEARO CNC(=[NH2+])NCc1ccc(OC)c(F)c1 ZINC000169973660 388267581 /nfs/dbraw/zinc/26/75/81/388267581.db2.gz QNXXQMLJEWGMBQ-UHFFFAOYSA-N 1 0 211.240 0.868 50 30 BCEARO C[N+](C)=C1S[C@@H]2CS(=O)(=O)C[C@H]2S1 ZINC000003163699 388367289 /nfs/dbraw/zinc/36/72/89/388367289.db2.gz VJRLKBHLPIYTLJ-PHDIDXHHSA-N 1 0 238.379 0.260 50 30 BCEARO C[NH+](C)C[C@@H]1CN(CCCC#N)CCO1 ZINC000069665645 388424111 /nfs/dbraw/zinc/42/41/11/388424111.db2.gz FSQHLZQCOOBKRY-LLVKDONJSA-N 1 0 211.309 0.553 50 30 BCEARO C[NH+]1CCN(c2ccc(C#N)nc2)CC1 ZINC000113215218 388673409 /nfs/dbraw/zinc/67/34/09/388673409.db2.gz IDJQEWVOVVIDNV-UHFFFAOYSA-N 1 0 202.261 0.705 50 30 BCEARO Cc1csc(CNC(=[NH2+])N2CCOCC2)n1 ZINC000170909417 388935415 /nfs/dbraw/zinc/93/54/15/388935415.db2.gz BTCJCDGKQCROGZ-UHFFFAOYSA-N 1 0 240.332 0.598 50 30 BCEARO C[NH+]1CCN(c2cccc(C#N)n2)CC1 ZINC000040448150 132347956 /nfs/dbraw/zinc/34/79/56/132347956.db2.gz PYIMJPGDPNIVOP-UHFFFAOYSA-N 1 0 202.261 0.705 50 30 BCEARO Cc1nnc(N2CC[NH2+]CC2)c(C#N)c1C ZINC000047843833 132355361 /nfs/dbraw/zinc/35/53/61/132355361.db2.gz GTTUMKRQZBUTTL-UHFFFAOYSA-N 1 0 217.276 0.375 50 30 BCEARO CCN/C(=[NH+]\CC)S[C@@H]1CC(=O)N(C)C1=O ZINC000100367560 398014440 /nfs/dbraw/zinc/01/44/40/398014440.db2.gz WYVLFFWCDPLASD-SSDOTTSWSA-N 1 0 243.332 0.462 50 30 BCEARO C=CCC[N@@H+]1C[C@@H](C)O[C@H](C(=O)OC)C1 ZINC000089496892 166265210 /nfs/dbraw/zinc/26/52/10/166265210.db2.gz UZVHGVPDPQOXIL-ZJUUUORDSA-N 1 0 213.277 0.825 50 30 BCEARO C=CCN(CC1=CCC[N@H+](C)C1)C(=O)COC ZINC000067540305 166326998 /nfs/dbraw/zinc/32/69/98/166326998.db2.gz GQJMDTAOXCMWQX-UHFFFAOYSA-N 1 0 238.331 0.909 50 30 BCEARO C=CCN(CC=C)C(=O)c1[nH]nc2c1C[NH2+]CC2 ZINC000042783796 166331973 /nfs/dbraw/zinc/33/19/73/166331973.db2.gz UJFCLMHBHQWMBJ-UHFFFAOYSA-N 1 0 246.314 0.870 50 30 BCEARO C=CC[NH+]1CCC(NC(=O)c2cncnc2)CC1 ZINC000273726215 166353601 /nfs/dbraw/zinc/35/36/01/166353601.db2.gz NFWLNDAKIZZNCR-UHFFFAOYSA-N 1 0 246.314 0.857 50 30 BCEARO CCOc1cc(C=NNC(N)=[NH2+])ccc1OC ZINC000033362297 170516260 /nfs/dbraw/zinc/51/62/60/170516260.db2.gz IVDDRZAZZGSXPM-AUWJEWJLSA-N 1 0 236.275 0.911 50 30 BCEARO CC[C@H](C)NC(=[NH2+])NCc1ccnc(C)n1 ZINC000194688306 171317012 /nfs/dbraw/zinc/31/70/12/171317012.db2.gz KZDRWHAPFYIRGA-QMMMGPOBSA-N 1 0 221.308 0.988 50 30 BCEARO CN(C(=O)CC[NH3+])c1ccccc1C#N ZINC000020262399 172304758 /nfs/dbraw/zinc/30/47/58/172304758.db2.gz KTZQJSWRBWMUPJ-UHFFFAOYSA-N 1 0 203.245 0.870 50 30 BCEARO CN(C)C(=[NH+]Cc1ccnn1C)N(C)C ZINC000225547147 172353409 /nfs/dbraw/zinc/35/34/09/172353409.db2.gz JRLMNNGOQKBZJI-UHFFFAOYSA-N 1 0 209.297 0.399 50 30 BCEARO CN1C[C@H]([NH2+]Cc2cccc(C#N)c2)CC1=O ZINC000098009395 173195091 /nfs/dbraw/zinc/19/50/91/173195091.db2.gz SBZKSOISGOAWCV-GFCCVEGCSA-N 1 0 229.283 0.879 50 30 BCEARO COC[C@@H](C)NC(=[NH2+])NCc1ccco1 ZINC000161481547 174448893 /nfs/dbraw/zinc/44/88/93/174448893.db2.gz WYIPCOVOSNMLSC-MRVPVSSYSA-N 1 0 211.265 0.719 50 30 BCEARO COc1cccc(NC(=O)C[n+]2ccn(C)c2)c1 ZINC000006319676 175276639 /nfs/dbraw/zinc/27/66/39/175276639.db2.gz ZHESGNINWKOXFZ-UHFFFAOYSA-O 1 0 246.290 0.960 50 30 BCEARO C[C@H]1CCCC[N@@H+]1CC(=O)NCCC#N ZINC000012895940 177074032 /nfs/dbraw/zinc/07/40/32/177074032.db2.gz SDUAWJKIWWVWGL-JTQLQIEISA-N 1 0 209.293 0.891 50 30 BCEARO C[N+](C)=C1S[C@H]2CS(=O)(=O)C[C@@H]2S1 ZINC000003163697 177488580 /nfs/dbraw/zinc/48/85/80/177488580.db2.gz VJRLKBHLPIYTLJ-WDSKDSINSA-N 1 0 238.379 0.260 50 30 BCEARO CN(CCC#N)C(=O)C[N@H+](C)CC1CC1 ZINC000037903015 522419597 /nfs/dbraw/zinc/41/95/97/522419597.db2.gz IXGFDFJQAQZVBE-UHFFFAOYSA-N 1 0 209.293 0.700 50 30 BCEARO CC[C@H]1CN(CC#N)CC[N@@H+]1C[C@H](C)O ZINC000247238557 523267808 /nfs/dbraw/zinc/26/78/08/523267808.db2.gz SAKWPOCKIUDFQJ-QWRGUYRKSA-N 1 0 211.309 0.287 50 30 BCEARO C[C@H](O)C[N@@H+]1CCN(CCC#N)C[C@H]1C ZINC000106844070 525768827 /nfs/dbraw/zinc/76/88/27/525768827.db2.gz RFXFFUDVOWXMOT-MNOVXSKESA-N 1 0 211.309 0.287 50 30 BCEARO Cc1cnc(CNC(=[NH2+])N2CCOCC2)s1 ZINC000241588268 525986224 /nfs/dbraw/zinc/98/62/24/525986224.db2.gz PBMBUQYJNXPVCK-UHFFFAOYSA-N 1 0 240.332 0.598 50 30 BCEARO C=CC[C@@]1(C(=O)N(C)CCCO)CCC[NH2+]1 ZINC000888095961 635368455 /nfs/dbraw/zinc/36/84/55/635368455.db2.gz GPXCMOUDOONTDZ-LBPRGKRZSA-N 1 0 226.320 0.526 50 30 BCEARO C=CCCOCCNC(=[NH2+])N1CCSCC1 ZINC000097021843 644863222 /nfs/dbraw/zinc/86/32/22/644863222.db2.gz HKEDUVMYEASIMU-UHFFFAOYSA-N 1 0 243.376 0.943 50 30 BCEARO CCCCCCCC[NH2+]C(CO)(CO)CO ZINC000002322313 342718533 /nfs/dbraw/zinc/71/85/33/342718533.db2.gz AFJDKYQZVDGXBX-UHFFFAOYSA-N 1 0 233.352 0.652 50 30 BCEARO CN(C)C(=[NH+]Cc1nc(C2CC2)no1)N(C)C ZINC000170621545 361892420 /nfs/dbraw/zinc/89/24/20/361892420.db2.gz HIBUIPIKKQUFOC-UHFFFAOYSA-N 1 0 237.307 0.926 50 30 BCEARO CC[C@@H](C#CCN1CC[NH+](C)CC1)OC(C)=O ZINC000019626510 187205564 /nfs/dbraw/zinc/20/55/64/187205564.db2.gz XJUKRHKGMIXGDO-ZDUSSCGKSA-N 1 0 238.331 0.579 50 30 BCEARO CC[C@H]1CN(CC(=O)NCCC#N)CCO1 ZINC000027116802 343112984 /nfs/dbraw/zinc/11/29/84/343112984.db2.gz QRZXVIYSNKQBQJ-JTQLQIEISA-N 1 0 225.292 0.127 50 30 BCEARO CC[NH+](CC)CCOCOCC#CCOC ZINC000002988005 343273088 /nfs/dbraw/zinc/27/30/88/343273088.db2.gz HOHWZVAPWUGDET-UHFFFAOYSA-N 1 0 229.320 0.969 50 30 BCEARO C[NH+]=C(NCc1cc[nH]n1)N[C@@H]1C[C@@H]1C ZINC000083908784 345920739 /nfs/dbraw/zinc/92/07/39/345920739.db2.gz QBSSLCJWJUITNK-IONNQARKSA-N 1 0 207.281 0.483 50 30 BCEARO Cc1c(NC(N)=[NH2+])c(=O)n(-c2ccccc2)n1C ZINC000005092840 346258150 /nfs/dbraw/zinc/25/81/50/346258150.db2.gz IVZYFZQXXSPCAW-UHFFFAOYSA-N 1 0 245.286 0.389 50 30 BCEARO Cc1ccc2c(c1)C(=NNC(N)=[NH2+])C(=O)N2 ZINC000000189060 346401751 /nfs/dbraw/zinc/40/17/51/346401751.db2.gz XWXNLCHGVUAHFZ-UHFFFAOYSA-N 1 0 217.232 0.134 50 30 BCEARO C=CCCS(=O)(=O)NC1(C[NH3+])CCCC1 ZINC000195544522 166290511 /nfs/dbraw/zinc/29/05/11/166290511.db2.gz FNCZUUWDKJPAOD-UHFFFAOYSA-N 1 0 232.349 0.753 50 30 BCEARO N#Cc1c(N)[n+](=O)c2cc(F)c(F)cc2n1O ZINC000022118077 350010753 /nfs/dbraw/zinc/01/07/53/350010753.db2.gz APTJZSHFDBJFBW-UHFFFAOYSA-N 1 0 239.161 0.525 50 30 BCEARO C#CCCN1CC[NH+](C[C@H](O)CC)CC1 ZINC000096494247 191142272 /nfs/dbraw/zinc/14/22/72/191142272.db2.gz 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SQVQYPFROZNYOG-UHFFFAOYSA-N 1 0 221.220 0.005 50 30 in-vitro BCEARO NC(=[NH2+])NN=Cc1ccc(O)c(Cl)c1 ZINC000004321498 181322879 /nfs/dbraw/zinc/32/28/79/181322879.db2.gz OPAVRBOWYWNTSN-UUILKARUSA-N 1 0 212.640 0.653 50 30 BCEARO COc1ccccc1OCCN=NC(N)=[NH2+] ZINC000252607301 363997323 /nfs/dbraw/zinc/99/73/23/363997323.db2.gz GZTFZDHUCZRXOW-UHFFFAOYSA-N 1 0 222.248 0.543 50 30 BCEARO CCNC(NC[C@@H]1CCCS1(=O)=O)=[NH+]CC ZINC000130674348 364016591 /nfs/dbraw/zinc/01/65/91/364016591.db2.gz TVNCHXIGBHBGQL-VIFPVBQESA-N 1 0 247.364 0.139 50 30 BCEARO NC(=[NH2+])NN=C1CCOc2ccc([N+](=O)[O-])cc21 ZINC000252620816 364211402 /nfs/dbraw/zinc/21/14/02/364211402.db2.gz MMPAQXSYDVLJDR-UHFFFAOYSA-N 1 0 249.230 0.564 50 30 BCEARO CC(=O)[C@]1(C)N(O)C(C)(C)C(C)[N+]1=O ZINC000007813412 364458862 /nfs/dbraw/zinc/45/88/62/364458862.db2.gz GPVSRPSMHKMKDC-VIFPVBQESA-N 1 0 200.238 0.746 50 30 BCEARO CO[C@H]1C[N@H+](Cc2cc(C#N)n(C)c2C)C[C@@H]1O ZINC000584887420 369036009 /nfs/dbraw/zinc/03/60/09/369036009.db2.gz 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644851570 /nfs/dbraw/zinc/85/15/70/644851570.db2.gz HEIPQBIBMIFYSM-UHFFFAOYSA-N 1 0 222.248 0.608 50 30 BCEARO CC(=NNC1=[NH+]CCN1)c1ccccc1 ZINC000004323704 342746730 /nfs/dbraw/zinc/74/67/30/342746730.db2.gz PDXXTZJRUYDIFK-NTEUORMPSA-N 1 0 202.261 0.959 50 30 BCEARO CCCNC(NCc1cc[nH]n1)=[NH+]CC ZINC000170626656 361908589 /nfs/dbraw/zinc/90/85/89/361908589.db2.gz DWUCXXJZQWVTMS-UHFFFAOYSA-N 1 0 209.297 0.875 50 30 BCEARO Cc1cc(C)nc(NC(=[NH2+])N2CCN(C)CC2)n1 ZINC000019792282 342957761 /nfs/dbraw/zinc/95/77/61/342957761.db2.gz UXQZKGLGWWCIOQ-UHFFFAOYSA-N 1 0 248.334 0.287 50 30 BCEARO Cn1cncc1CCNc1ccc(C#N)nn1 ZINC000170076116 187227368 /nfs/dbraw/zinc/22/73/68/187227368.db2.gz SDQUNNNUPWNNKD-UHFFFAOYSA-N 1 0 228.259 0.736 50 30 BCEARO CCCC(=[NH2+])NCCC[C@H](N)C(=O)OCl ZINC000027647290 168426626 /nfs/dbraw/zinc/42/66/26/168426626.db2.gz HICULVOPJMRQHX-ZETCQYMHSA-N 1 0 235.715 0.948 50 30 in-vitro BCEARO CCOCCCNC(NC[C@H]1CCCO1)=[NH+]C ZINC000072283309 343138848 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Cc1cc[n+](OC(=O)N2CCOCC2)cc1 ZINC000003153024 178308430 /nfs/dbraw/zinc/30/84/30/178308430.db2.gz UCWKVVCZMRHNTO-UHFFFAOYSA-N 1 0 223.252 0.163 50 30 BCEARO CNC(NCc1cn2c(cccc2C)n1)=[NH+]C ZINC000069673439 342806078 /nfs/dbraw/zinc/80/60/78/342806078.db2.gz WVMWUJYLKLFTPD-UHFFFAOYSA-N 1 0 231.303 0.938 50 30 BCEARO CC1(C)CC[C@@H](CNC(=[NH2+])N2CCOCC2)O1 ZINC000186888143 349636438 /nfs/dbraw/zinc/63/64/38/349636438.db2.gz PEWOLEKOCKSBGB-JTQLQIEISA-N 1 0 241.335 0.591 50 30 BCEARO C#C[C@H](CNC(=O)OCC)[NH+]1CCCC1 ZINC000019794425 343271796 /nfs/dbraw/zinc/27/17/96/343271796.db2.gz HZTRZHLYZNYZRF-SNVBAGLBSA-N 1 0 210.277 0.830 50 30 BCEARO CCOC(C)(C)CNC(=[NH2+])N1CCOCC1 ZINC000187143747 345968549 /nfs/dbraw/zinc/96/85/49/345968549.db2.gz QBZAADIARGXFGH-UHFFFAOYSA-N 1 0 229.324 0.448 50 30 BCEARO CCNC(NCCc1ccnn1C)=[NH+]CC ZINC000195563411 347646768 /nfs/dbraw/zinc/64/67/68/347646768.db2.gz LWPSQYZBCYKNOR-UHFFFAOYSA-N 1 0 223.324 0.538 50 30 BCEARO CNC(=[NH2+])NC[C@@H](c1cccs1)N(C)C ZINC000068467059 190983938 /nfs/dbraw/zinc/98/39/38/190983938.db2.gz FJKAPDROIXYWKI-QMMMGPOBSA-N 1 0 226.349 0.885 50 30 BCEARO C=C(C)CNC(=[NH2+])NCCOCCOC ZINC000069947842 191002995 /nfs/dbraw/zinc/00/29/95/191002995.db2.gz BVGCEGWHXDOWHS-UHFFFAOYSA-N 1 0 215.297 0.130 50 30 BCEARO [NH2+]=C(NC[C@H]1COc2ccccc2O1)NC1CC1 ZINC000068467049 187614091 /nfs/dbraw/zinc/61/40/91/187614091.db2.gz HSXAKCLVVVBXLW-JTQLQIEISA-N 1 0 247.298 0.893 50 30 BCEARO C=CC[C@@]1(CO)CCCN(C(=O)C[NH+](C)C)C1 ZINC000091656313 188050042 /nfs/dbraw/zinc/05/00/42/188050042.db2.gz QSMWHKLBVKHDCV-CYBMUJFWSA-N 1 0 240.347 0.725 50 30 BCEARO CC(=NNC1=NCCN1)c1ccc([N+](=O)[O-])cc1 ZINC000000150262 188272543 /nfs/dbraw/zinc/27/25/43/188272543.db2.gz LCZXCBZJDCNSEK-RIYZIHGNSA-N 1 0 247.258 0.868 50 30 BCEARO N#Cc1ccc(CSC(N)=[NH+]N)cc1 ZINC000004323574 181110863 /nfs/dbraw/zinc/11/08/63/181110863.db2.gz UBYHQMJHGFBOST-UHFFFAOYSA-N 1 0 206.274 0.980 50 30 BCEARO N#Cc1ccc(NC(N)=[NH2+])c([N+](=O)[O-])c1 ZINC000024718272 181117707 /nfs/dbraw/zinc/11/77/07/181117707.db2.gz XBIQRYLZVDIADR-UHFFFAOYSA-N 1 0 205.177 0.772 50 30 BCEARO N#Cc1cccc(CN2CC[NH2+]CC2)c1 ZINC000019850287 181137247 /nfs/dbraw/zinc/13/72/47/181137247.db2.gz XDYXEYUQBGLAOZ-UHFFFAOYSA-N 1 0 201.273 0.963 50 30 BCEARO N#Cc1ccccc1CN1CC[NH2+]CC1 ZINC000019850282 181145827 /nfs/dbraw/zinc/14/58/27/181145827.db2.gz DVUNFWADPIWIAY-UHFFFAOYSA-N 1 0 201.273 0.963 50 30 BCEARO [NH2+]=C(NCCOCC1CCC1)NC1CC1 ZINC000252489297 363392588 /nfs/dbraw/zinc/39/25/88/363392588.db2.gz JNUITMRHCBDIGD-UHFFFAOYSA-N 1 0 211.309 0.870 50 30 BCEARO NC(=[NH2+])NN=Cc1ccccc1[N+](=O)[O-] ZINC000000128278 181187983 /nfs/dbraw/zinc/18/79/83/181187983.db2.gz ZKOHXVBRQIYRIJ-VZUCSPMQSA-N 1 0 207.193 0.412 50 30 BCEARO N=C(NC(N)=[NH2+])Nc1cc(F)ccc1F ZINC000016159427 181188068 /nfs/dbraw/zinc/18/80/68/181188068.db2.gz UGSSGIDDHDXNNR-UHFFFAOYSA-N 1 0 213.191 0.394 50 30 BCEARO CC1(C)C[C@](C)(O)[C@@H]([n+]2ccccc2)C(=O)N1 ZINC000006591218 360363994 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/nfs/dbraw/zinc/02/04/87/344020487.db2.gz QBRGSMIVIJWGMK-INIZCTEOSA-N 1 0 239.344 0.589 50 30 BCEARO CNC(NCC[S@](=O)c1ccccc1)=[NH+]C ZINC000076016917 344020597 /nfs/dbraw/zinc/02/05/97/344020597.db2.gz QBRGSMIVIJWGMK-MRXNPFEDSA-N 1 0 239.344 0.589 50 30 BCEARO CCCCOCCCNC(=[NH2+])NCCOC ZINC000072280338 343133435 /nfs/dbraw/zinc/13/34/35/343133435.db2.gz ZAXFMXMQBITEDQ-UHFFFAOYSA-N 1 0 231.340 0.744 50 30 BCEARO COC(=O)C1=C(O)CC(N)=C[C@H]1c1ccco1 ZINC000040162995 343397313 /nfs/dbraw/zinc/39/73/13/343397313.db2.gz HZAFOFAALWDUCC-KWQFWETISA-N 1 0 235.239 0.968 50 30 BCEARO C=C(C)CNC(=[NH2+])NCC1CCOCC1 ZINC000170904782 187304799 /nfs/dbraw/zinc/30/47/99/187304799.db2.gz GLJJDAMMCLTYEX-UHFFFAOYSA-N 1 0 211.309 0.893 50 30 BCEARO CN(C)C(=[NH2+])NCc1cccnc1N(C)C ZINC000170912974 345872234 /nfs/dbraw/zinc/87/22/34/345872234.db2.gz HOGAYLDAOINFGF-UHFFFAOYSA-N 1 0 221.308 0.524 50 30 BCEARO C[NH+]=C(NCc1cc[nH]n1)N[C@@H]1C[C@H]1C ZINC000083908782 345920870 /nfs/dbraw/zinc/92/08/70/345920870.db2.gz QBSSLCJWJUITNK-VXNVDRBHSA-N 1 0 207.281 0.483 50 30 BCEARO C[NH+]=C(NCc1cc[nH]n1)NCC1CC1 ZINC000225458559 187320695 /nfs/dbraw/zinc/32/06/95/187320695.db2.gz WXQCAXKKPGAUDK-UHFFFAOYSA-N 1 0 207.281 0.485 50 30 BCEARO CCO[C@@H]1C[C@@H](NC(NC)=[NH+]C)C1(C)C ZINC000076061746 362960947 /nfs/dbraw/zinc/96/09/47/362960947.db2.gz SFPQJUMYMNUOJD-RKDXNWHRSA-N 1 0 213.325 0.985 50 30 BCEARO C=CC[N@@H+](CCC(=O)OC)CC(OC)OC ZINC000095469389 166342519 /nfs/dbraw/zinc/34/25/19/166342519.db2.gz NZTULFDQKAKPHS-UHFFFAOYSA-N 1 0 231.292 0.656 50 30 BCEARO N#Cc1cc(C2=[NH+]CCN2)cc([N+](=O)[O-])c1 ZINC000004181915 181084826 /nfs/dbraw/zinc/08/48/26/181084826.db2.gz MOPBEJJRTGVFJU-UHFFFAOYSA-N 1 0 216.200 0.816 50 30 BCEARO N#Cc1cccnc1N1CCC[NH2+]CC1 ZINC000000161812 181152213 /nfs/dbraw/zinc/15/22/13/181152213.db2.gz KQOHMUWBQXSUAK-UHFFFAOYSA-N 1 0 202.261 0.753 50 30 BCEARO [NH2+]=C(NCc1cn2c(n1)CCCC2)NC1CC1 ZINC000069350329 181179722 /nfs/dbraw/zinc/17/97/22/181179722.db2.gz QKXLILSPFGOJHB-UHFFFAOYSA-N 1 0 233.319 0.786 50 30 BCEARO NC(=[NH2+])NN=Cc1cccc([N+](=O)[O-])c1 ZINC000000128269 181188666 /nfs/dbraw/zinc/18/86/66/181188666.db2.gz JHQBXISEDNTZOP-VZUCSPMQSA-N 1 0 207.193 0.412 50 30 BCEARO C[N@H+](CCNC(=O)/C=N/O)Cc1ccccc1 ZINC000001952810 359585702 /nfs/dbraw/zinc/58/57/02/359585702.db2.gz PLHMCKHJCWEXRB-NTEUORMPSA-N 1 0 235.287 0.695 50 30 BCEARO NC(=O)c1ccc[n+](CC(=O)c2ccc[nH]2)c1 ZINC000023746552 181302243 /nfs/dbraw/zinc/30/22/43/181302243.db2.gz WPSKKXMUIFDCNV-UHFFFAOYSA-O 1 0 230.247 0.284 50 30 BCEARO NC(=[NH2+])NCCc1ccc(-n2cccn2)cc1 ZINC000072280340 181322460 /nfs/dbraw/zinc/32/24/60/181322460.db2.gz MJRPMBVIMLZAQW-UHFFFAOYSA-N 1 0 229.287 0.688 50 30 BCEARO NC(=[NH2+])NN=Cc1ccc2c(c1)OCO2 ZINC000004592260 181323426 /nfs/dbraw/zinc/32/34/26/181323426.db2.gz FVNHMHIVPIUGPW-UUILKARUSA-N 1 0 206.205 0.023 50 30 BCEARO NC(=[NH2+])Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 ZINC000013147221 181324110 /nfs/dbraw/zinc/32/41/10/181324110.db2.gz NAGIDXZSUSERRK-UHFFFAOYSA-N 1 0 220.192 0.376 50 30 in-vitro BCEARO C#Cc1cccc(NC(=O)CNC(N)=[NH2+])c1 ZINC000065520181 361584288 /nfs/dbraw/zinc/58/42/88/361584288.db2.gz OIAYDYNNQTZFPI-UHFFFAOYSA-N 1 0 216.244 0.089 50 30 BCEARO [NH2+]=C(NCCOC1CCCC1)N1CCOCC1 ZINC000170908288 364700677 /nfs/dbraw/zinc/70/06/77/364700677.db2.gz IJODCIBRLDFFAI-UHFFFAOYSA-N 1 0 241.335 0.593 50 30 BCEARO CNC(=[NH2+])NCCc1ccc(OC)cc1F ZINC000225544852 371555414 /nfs/dbraw/zinc/55/54/14/371555414.db2.gz FHPVLFPCMFTWFR-UHFFFAOYSA-N 1 0 225.267 0.911 50 30 BCEARO CCCNC(=[NH2+])NCCc1ccnn1C ZINC000225602277 169183558 /nfs/dbraw/zinc/18/35/58/169183558.db2.gz SYJSJQQRDLOVJS-UHFFFAOYSA-N 1 0 209.297 0.277 50 30 BCEARO C=C(C)C[N@H+](C)C[C@@H](O)CN1CCOCC1 ZINC000083244500 385819122 /nfs/dbraw/zinc/81/91/22/385819122.db2.gz HCQMGMKKWXLVKO-GFCCVEGCSA-N 1 0 228.336 0.187 50 30 BCEARO C[C@@]1(CO)C[C@H](O)C[N@@H+]1Cc1cccc(C#N)c1 ZINC000585116636 386673083 /nfs/dbraw/zinc/67/30/83/386673083.db2.gz DBIUXBKVCSKCHJ-KBPBESRZSA-N 1 0 246.310 0.876 50 30 BCEARO CN(C)C=[NH+]c1ccc(S(N)(=O)=O)cc1 ZINC000254739032 388355424 /nfs/dbraw/zinc/35/54/24/388355424.db2.gz RJGDEBOBAUVHKO-UHFFFAOYSA-N 1 0 227.289 0.555 50 30 BCEARO CNC(=O)CO[NH+]=Cc1ccc(N(C)C)cc1 ZINC000254762719 388360012 /nfs/dbraw/zinc/36/00/12/388360012.db2.gz JULFFEWKRFDSHX-UHFFFAOYSA-N 1 0 235.287 0.849 50 30 BCEARO C=C(C)C[N@H+](C)C[C@H]1CCS(=O)(=O)C1 ZINC000089914040 388372576 /nfs/dbraw/zinc/37/25/76/388372576.db2.gz DEAVBWOHEIREQB-SNVBAGLBSA-N 1 0 217.334 0.929 50 30 BCEARO CNC(=[NH2+])NCC(=O)Nc1cccc(F)c1 ZINC000058185216 388377821 /nfs/dbraw/zinc/37/78/21/388377821.db2.gz FZAWOGHJSVFOBC-UHFFFAOYSA-N 1 0 224.239 0.298 50 30 BCEARO CCNC(NCCCC(=O)N(C)C)=[NH+]CC ZINC000195522936 388476699 /nfs/dbraw/zinc/47/66/99/388476699.db2.gz PVIQBOBTHDCXNB-UHFFFAOYSA-N 1 0 228.340 0.430 50 30 BCEARO CCNC(NC[C@@H](C)COC)=[NH+]CC ZINC000195523285 388477284 /nfs/dbraw/zinc/47/72/84/388477284.db2.gz NDVRCJBWDGHVJK-SECBINFHSA-N 1 0 201.314 0.844 50 30 BCEARO CN(C)C=[NH+]c1cnc2c(c1)c(=O)[nH]c(=O)n2C 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167862486 /nfs/dbraw/zinc/86/24/86/167862486.db2.gz OIUPCXGFXZHZID-UHFFFAOYSA-N 1 0 223.324 0.456 50 30 BCEARO CCNC(NCc1ccnc(C)n1)=[NH+]CC ZINC000069655978 167862572 /nfs/dbraw/zinc/86/25/72/167862572.db2.gz DNBSFJPHOWZJQZ-UHFFFAOYSA-N 1 0 221.308 0.860 50 30 BCEARO CCNC(=[NH2+])N1CCN(C(=O)OCC)CC1 ZINC000095959527 167862678 /nfs/dbraw/zinc/86/26/78/167862678.db2.gz JBTJFOVQCDBBCK-UHFFFAOYSA-N 1 0 228.296 0.095 50 30 BCEARO CN(C)C(=[NH+]Cc1cccc(C(N)=O)c1)N(C)C ZINC000097001278 172353306 /nfs/dbraw/zinc/35/33/06/172353306.db2.gz RSWRMJIECJQQES-UHFFFAOYSA-N 1 0 248.330 0.765 50 30 BCEARO CN(C)C(On1nnc2ccccc21)=[N+](C)C ZINC000000156069 172396322 /nfs/dbraw/zinc/39/63/22/172396322.db2.gz CLZISMQKJZCZDN-UHFFFAOYSA-N 1 0 234.283 0.050 50 30 BCEARO CN1CC[N@H+](C)C[C@H]1CNc1cc(C#N)ccn1 ZINC000068806342 173075461 /nfs/dbraw/zinc/07/54/61/173075461.db2.gz XRARYEOLMMTQSW-GFCCVEGCSA-N 1 0 245.330 0.611 50 30 BCEARO C[NH2+]CCCNC(=O)c1ccc(/C=N/O)nc1 ZINC000001791785 173348623 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C=C(C)C[NH2+]C1CCN(CC(=O)OC)CC1 ZINC000119625600 387475692 /nfs/dbraw/zinc/47/56/92/387475692.db2.gz SIBNARDIIFOGLF-UHFFFAOYSA-N 1 0 226.320 0.790 50 30 BCEARO CC[NH+]=C(NCCOC)NC1CC=CC1 ZINC000160244832 387479682 /nfs/dbraw/zinc/47/96/82/387479682.db2.gz TZFJDKQZGMFXGH-UHFFFAOYSA-N 1 0 211.309 0.907 50 30 BCEARO CC(C)C12CN3CC(C[N@H+](C1)CC3)C2=NO ZINC000252619095 387486477 /nfs/dbraw/zinc/48/64/77/387486477.db2.gz LMHINNNBCHWPEB-UHFFFAOYSA-N 1 0 223.320 0.720 50 30 BCEARO [NH2+]=C(NCc1nnc2ccccn21)NC1CC1 ZINC000065520035 388082006 /nfs/dbraw/zinc/08/20/06/388082006.db2.gz LSCHNNDTBTWYBV-UHFFFAOYSA-N 1 0 230.275 0.296 50 30 BCEARO CC(C)[NH+]=C(NCC(=O)N(C)C)N1CCCC1 ZINC000175009984 388101888 /nfs/dbraw/zinc/10/18/88/388101888.db2.gz AAHVGQGUPJJCIN-UHFFFAOYSA-N 1 0 240.351 0.524 50 30 BCEARO CN(C)[C@H](CNC(=[NH2+])NC1CC1)c1ccco1 ZINC000195529756 388166357 /nfs/dbraw/zinc/16/63/57/388166357.db2.gz FVGPUDGFRXVURK-SNVBAGLBSA-N 1 0 236.319 0.949 50 30 BCEARO CNC(=[NH2+])NC[C@H](C)Oc1cccc(OC)c1 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/nfs/dbraw/zinc/39/08/12/132390812.db2.gz VOFQAORXUIIAAP-LLVKDONJSA-N 1 0 246.314 0.456 50 30 BCEARO C=C(C)CN(C)C(=O)[C@@H]1C[C@H]([NH3+])CN1C ZINC000067842882 398023904 /nfs/dbraw/zinc/02/39/04/398023904.db2.gz AUVTVBBNMLNRJS-UWVGGRQHSA-N 1 0 211.309 0.052 50 30 BCEARO C#CC[NH2+][C@@H](C(=O)N1CCOCC1)C(C)C ZINC000095985498 166190014 /nfs/dbraw/zinc/19/00/14/166190014.db2.gz ZXPJJDZFKMKSET-LLVKDONJSA-N 1 0 224.304 0.093 50 30 BCEARO C=CCCS(=O)(=O)N1CCC[C@@H]([C@H](C)[NH3+])C1 ZINC000225478567 166289158 /nfs/dbraw/zinc/28/91/58/166289158.db2.gz XUNPAWKGDRWOMI-WDEREUQCSA-N 1 0 246.376 0.952 50 30 BCEARO CC12CN3CC(C)(C[NH+](C1)CC3)C21CO1 ZINC000022034947 168074441 /nfs/dbraw/zinc/07/44/41/168074441.db2.gz WXLMIOJZYIZZOX-UHFFFAOYSA-N 1 0 208.305 0.413 50 30 BCEARO CC1=[N+](CC(N)=O)CCc2ccccc21 ZINC000002104638 168137503 /nfs/dbraw/zinc/13/75/03/168137503.db2.gz KTDPULOLKXSLBN-UHFFFAOYSA-O 1 0 203.265 0.550 50 30 BCEARO CC1CCN(C(=[NH2+])NCCn2cccn2)CC1 ZINC000225530072 168169826 /nfs/dbraw/zinc/16/98/26/168169826.db2.gz VOXAENYJLSKGAA-UHFFFAOYSA-N 1 0 235.335 0.930 50 30 BCEARO CCNC(NCCc1ncc(C)cn1)=[NH+]CC ZINC000097230029 170042429 /nfs/dbraw/zinc/04/24/29/170042429.db2.gz WEIMSTDWYMCBQC-UHFFFAOYSA-N 1 0 235.335 0.903 50 30 BCEARO CCc1nn(C)c(CC)c1CNC(N)=[NH2+] ZINC000095974094 172037823 /nfs/dbraw/zinc/03/78/23/172037823.db2.gz DEECXFYVOSMPMY-UHFFFAOYSA-N 1 0 209.297 0.318 50 30 BCEARO CN(C)C(=[NH2+])NCCCNc1ccccn1 ZINC000170905257 172350240 /nfs/dbraw/zinc/35/02/40/172350240.db2.gz AVDQNBJSIBRHKN-UHFFFAOYSA-N 1 0 221.308 0.760 50 30 BCEARO COCCNC(=[NH2+])NCCc1ccc(F)cc1 ZINC000195529763 174303521 /nfs/dbraw/zinc/30/35/21/174303521.db2.gz NCINCCKDERFRFC-UHFFFAOYSA-N 1 0 239.294 0.919 50 30 BCEARO COCCNC(=[NH2+])NCCc1ccccn1 ZINC000195529761 174303553 /nfs/dbraw/zinc/30/35/53/174303553.db2.gz FLVDCCGWMHQUOA-UHFFFAOYSA-N 1 0 222.292 0.175 50 30 BCEARO COCCNC(=[NH2+])NCc1ccc(OC)nc1 ZINC000195529774 174303677 /nfs/dbraw/zinc/30/36/77/174303677.db2.gz ROXVRSQYBLCCGF-UHFFFAOYSA-N 1 0 238.291 0.141 50 30 BCEARO COCCNC(=[NH2+])NC[C@@H]1Cc2ccccc21 ZINC000195529741 174304080 /nfs/dbraw/zinc/30/40/80/174304080.db2.gz FILSBYOZEYXKNO-NSHDSACASA-N 1 0 233.315 0.877 50 30 BCEARO COCCOCCCCNC(=[NH2+])NC(C)C ZINC000072272560 174349183 /nfs/dbraw/zinc/34/91/83/174349183.db2.gz IZKYYRWROFWJPJ-UHFFFAOYSA-N 1 0 231.340 0.742 50 30 BCEARO C=CC[N@@H+]1CCC[C@H]1C(=O)NCCc1cc[nH]n1 ZINC000534653090 323157677 /nfs/dbraw/zinc/15/76/77/323157677.db2.gz SCZGAPXAZXHKNC-LBPRGKRZSA-N 1 0 248.330 0.719 50 30 BCEARO C=CCN1CC[N@H+](C[C@H](C)O)[C@H](CC)C1 ZINC000106906792 518866017 /nfs/dbraw/zinc/86/60/17/518866017.db2.gz YXXZHLQBSBEOQK-NWDGAFQWSA-N 1 0 212.337 0.949 50 30 BCEARO CC[C@@H]1CN(CC#N)CC[N@@H+]1C[C@H](C)O ZINC000106906745 523431760 /nfs/dbraw/zinc/43/17/60/523431760.db2.gz SAKWPOCKIUDFQJ-WDEREUQCSA-N 1 0 211.309 0.287 50 30 BCEARO CNC(NC[C@@H]1CN2CCCC[C@H]2CO1)=[NH+]C ZINC000253370053 524038757 /nfs/dbraw/zinc/03/87/57/524038757.db2.gz LKHXPIBXTGKROG-WDEREUQCSA-N 1 0 240.351 0.035 50 30 BCEARO N#CC#Cc1ccc(-n2cc(C[NH3+])nn2)cc1 ZINC000328578952 526429939 /nfs/dbraw/zinc/42/99/39/526429939.db2.gz BCNYIOOGVCSCOQ-UHFFFAOYSA-N 1 0 223.239 0.601 50 30 BCEARO CNC(=O)ONC(=[NH2+])c1ccc(N(C)C)cc1 ZINC000022342512 642318582 /nfs/dbraw/zinc/31/85/82/642318582.db2.gz VFIKWAGQKSKJGV-UHFFFAOYSA-N 1 0 236.275 0.729 50 30 BCEARO CNC(=[NH2+])NCc1ccccc1N1CCOCC1 ZINC000095958202 644783902 /nfs/dbraw/zinc/78/39/02/644783902.db2.gz FFYSBYMYIWUMMH-UHFFFAOYSA-N 1 0 248.330 0.557 50 30 BCEARO Cc1ccc2c(c1)C(=NNC(N)=[NH2+])CCO2 ZINC000008320423 342797626 /nfs/dbraw/zinc/79/76/26/342797626.db2.gz WIKNFUOHSNUHTD-NTEUORMPSA-N 1 0 218.260 0.755 50 30 BCEARO NC(=[NH2+])NN=Cc1cnn(Cc2ccccc2)c1 ZINC000394683031 342813843 /nfs/dbraw/zinc/81/38/43/342813843.db2.gz ZJPHHGXWOVSIPB-UHFFFAOYSA-N 1 0 242.286 0.748 50 30 BCEARO C[NH+]=C(NCCOC)NCc1ccccc1 ZINC000072271812 343120929 /nfs/dbraw/zinc/12/09/29/343120929.db2.gz RFRUUXYSGKIOFI-UHFFFAOYSA-N 1 0 221.304 0.998 50 30 BCEARO CNC(=[NH2+])NCCCC(C)(C)C1OCCO1 ZINC000072301906 343223524 /nfs/dbraw/zinc/22/35/24/343223524.db2.gz GDQJWXZWLFXSLA-UHFFFAOYSA-N 1 0 229.324 0.700 50 30 BCEARO CCNC(NCCCn1ccnn1)=[NH+]CC ZINC000195559261 347645894 /nfs/dbraw/zinc/64/58/94/347645894.db2.gz PHSYBOXLSVMAMY-UHFFFAOYSA-N 1 0 224.312 0.243 50 30 BCEARO C=CCCS(=O)(=O)N[C@H]1CCC[NH2+]C1 ZINC000193352754 166291115 /nfs/dbraw/zinc/29/11/15/166291115.db2.gz CPGVSIIKIWMHCH-VIFPVBQESA-N 1 0 218.322 0.234 50 30 BCEARO Cc1nccc(CNC(=[NH2+])N(C)C2CC2)n1 ZINC000195559325 187490989 /nfs/dbraw/zinc/49/09/89/187490989.db2.gz ANYDEWOAJTWJRX-UHFFFAOYSA-N 1 0 219.292 0.694 50 30 BCEARO Cc1n[n+](CC(=O)c2ccc(C)cc2)c(C)n1N ZINC000003209342 188101176 /nfs/dbraw/zinc/10/11/76/188101176.db2.gz UKCYLPCSUSATLQ-UHFFFAOYSA-N 1 0 245.306 0.693 50 30 BCEARO C=C(C)C[N@@H+]1CCC[C@@H](CNS(C)(=O)=O)C1 ZINC000069322429 188129557 /nfs/dbraw/zinc/12/95/57/188129557.db2.gz AUMZNEUOBKDCMH-NSHDSACASA-N 1 0 246.376 0.824 50 30 BCEARO CC(C)(C)[C@@H](O)C[NH+]1CCN(CCC#N)CC1 ZINC000069653284 188130339 /nfs/dbraw/zinc/13/03/39/188130339.db2.gz GCLJXYJQIAQSPF-LBPRGKRZSA-N 1 0 239.363 0.925 50 30 BCEARO COc1ccc(OC)c(C(C)=NNC(N)=[NH2+])c1 ZINC000252447056 363254488 /nfs/dbraw/zinc/25/44/88/363254488.db2.gz FNMVLQRBAQTRQP-UHFFFAOYSA-N 1 0 236.275 0.911 50 30 BCEARO [NH2+]=C(NCCCOC[C@@H]1CCCO1)NC1CC1 ZINC000195529746 181180072 /nfs/dbraw/zinc/18/00/72/181180072.db2.gz IPFIRDPGUPQZBB-NSHDSACASA-N 1 0 241.335 0.639 50 30 BCEARO CC#CCN(C)C1CCS(=O)(=O)CC1 ZINC000170648749 363551783 /nfs/dbraw/zinc/55/17/83/363551783.db2.gz PFUSCIQPWKGDKP-UHFFFAOYSA-N 1 0 215.318 0.519 50 30 BCEARO O=C(C[n+]1csc2ccccc21)NCCO ZINC000048523440 368377398 /nfs/dbraw/zinc/37/73/98/368377398.db2.gz GTTWEVRIHNJBST-UHFFFAOYSA-O 1 0 237.304 0.297 50 30 BCEARO Cc1cc(C#N)c(NC[C@H](O)C[NH+](C)C)nc1C ZINC000584895733 369042075 /nfs/dbraw/zinc/04/20/75/369042075.db2.gz FYFUSOLBFTWGLD-LBPRGKRZSA-N 1 0 248.330 0.905 50 30 BCEARO N#C[C@@H]1CN(C(=O)[C@@H]2CCC[N@@H+]2C2CC2)CCO1 ZINC000330287463 371234683 /nfs/dbraw/zinc/23/46/83/371234683.db2.gz BFKXASMDHJINGQ-NEPJUHHUSA-N 1 0 249.314 0.364 50 30 BCEARO C(=NNC1=[NH+]CCN1)c1ccc2c(c1)OCO2 ZINC000096027906 371383619 /nfs/dbraw/zinc/38/36/19/371383619.db2.gz LARUWBRAPBFRHO-MKMNVTDBSA-N 1 0 232.243 0.298 50 30 BCEARO CCNC(NCc1ccn(C)n1)=[NH+]CC ZINC000097230340 371550455 /nfs/dbraw/zinc/55/04/55/371550455.db2.gz LPRDMLCEACNVFM-UHFFFAOYSA-N 1 0 209.297 0.495 50 30 BCEARO C=C(C)C[N@H+]1CCCN(CC(=O)N(C)C)CC1 ZINC000069452652 384137304 /nfs/dbraw/zinc/13/73/04/384137304.db2.gz AKNJXQFQEMQTMZ-UHFFFAOYSA-N 1 0 239.363 0.658 50 30 BCEARO C[C@@H]1C[N+](C)(C)[C@H](C)C[C@@]1(O)C#CC(C)(C)O ZINC000004362143 384335507 /nfs/dbraw/zinc/33/55/07/384335507.db2.gz BUFUDBJPIHODFY-BZPMIXESSA-N 1 0 240.367 0.997 50 30 BCEARO C[N+]1(CCNC(=O)/C=N\O)CCCCC1 ZINC000018105745 384802357 /nfs/dbraw/zinc/80/23/57/384802357.db2.gz ALGILQSGJJOLTN-UHFFFAOYSA-O 1 0 214.289 0.193 50 30 BCEARO C[NH+](C)C[C@@H](O)CNC(=O)c1ccc(C#N)cc1 ZINC000072257457 384861198 /nfs/dbraw/zinc/86/11/98/384861198.db2.gz MZFBDCXHJGBZIP-LBPRGKRZSA-N 1 0 247.298 0.211 50 30 BCEARO N/C(=N\O)c1ccccc1N1CC[NH2+]CC1 ZINC000084846991 384902626 /nfs/dbraw/zinc/90/26/26/384902626.db2.gz UBZMNYJWEJMMGK-UHFFFAOYSA-N 1 0 220.276 0.191 50 30 BCEARO N/C(=N\O)c1ccc(N2CC[NH2+]CC2)cc1 ZINC000084847021 384903123 /nfs/dbraw/zinc/90/31/23/384903123.db2.gz IWRIWCGOFIEEIB-UHFFFAOYSA-N 1 0 220.276 0.191 50 30 BCEARO Cc1cc(C)nc(NC(=N)Nc2cc[nH+]cc2)n1 ZINC000054201935 387535358 /nfs/dbraw/zinc/53/53/58/387535358.db2.gz QSLGDLLIDQRRDV-UHFFFAOYSA-N 1 0 242.286 0.969 50 30 BCEARO C[N+](C)(C)CCCCCCNC(=O)/C=N/O ZINC000001822719 387954153 /nfs/dbraw/zinc/95/41/53/387954153.db2.gz TYCBGYJDMYWSFL-UHFFFAOYSA-O 1 0 230.332 0.829 50 30 BCEARO CN(C)[C@@H](CNC(=[NH2+])NC1CC1)c1ccco1 ZINC000195529755 388166210 /nfs/dbraw/zinc/16/62/10/388166210.db2.gz FVGPUDGFRXVURK-JTQLQIEISA-N 1 0 236.319 0.949 50 30 BCEARO C#CCNC(NC[C@@]1(C)CCCO1)=[NH+]C ZINC000195546174 388480321 /nfs/dbraw/zinc/48/03/21/388480321.db2.gz TVUSEUXZXWSHNQ-LLVKDONJSA-N 1 0 209.293 0.354 50 30 BCEARO CCO[C@@H]1C[C@@H](NC(=[NH2+])N(C)C)[C@@]12CCCO2 ZINC000195562691 388483972 /nfs/dbraw/zinc/48/39/72/388483972.db2.gz KZSHGKCEJTWWMD-FOGDFJRCSA-N 1 0 241.335 0.589 50 30 BCEARO C#CC(C)(C)OC[C@H](O)C[NH+]1CCN(C)CC1 ZINC000022916826 166113978 /nfs/dbraw/zinc/11/39/78/166113978.db2.gz RHQDRLBJRBYJPS-GFCCVEGCSA-N 1 0 240.347 0.023 50 30 BCEARO C=CCCN1CCO[C@@H](CC(=O)OC)C1 ZINC000089400687 166265008 /nfs/dbraw/zinc/26/50/08/166265008.db2.gz FYLWCKJCBSJTPO-JTQLQIEISA-N 1 0 213.277 0.826 50 30 BCEARO C=CCN1C(=[NH2+])S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000004343710 166350192 /nfs/dbraw/zinc/35/01/92/166350192.db2.gz PVAPKHKBCGBKDM-RQJHMYQMSA-N 1 0 232.330 0.322 50 30 BCEARO C=CCNC(=O)[C@H](C)[NH+]1CCC([C@H](C)O)CC1 ZINC000071897316 166387342 /nfs/dbraw/zinc/38/73/42/166387342.db2.gz AWNFZMJWEUKETE-QWRGUYRKSA-N 1 0 240.347 0.770 50 30 BCEARO CC12CN3CC(C)(C[NH+](C1)CC3)C2=NO ZINC000020791851 168074259 /nfs/dbraw/zinc/07/42/59/168074259.db2.gz JGFAUTBCHQBGQI-UHFFFAOYSA-N 1 0 209.293 0.474 50 30 BCEARO CCOC(=O)C[N+]12CCC(CC1)[C@@H](O)C2 ZINC000002313273 170234683 /nfs/dbraw/zinc/23/46/83/170234683.db2.gz UZURCTINMCTKMM-YZRBJQDESA-N 1 0 214.285 0.151 50 30 BCEARO CCOC(=O)Cc1sc(NC(N)=[NH2+])nc1C ZINC000044124372 170237122 /nfs/dbraw/zinc/23/71/22/170237122.db2.gz SBSAQNHFPFCMKS-UHFFFAOYSA-N 1 0 242.304 0.462 50 30 BCEARO Cc1cc(NC[C@@H]2C[NH2+]CCO2)nc(C)c1C#N ZINC000396426220 411648987 /nfs/dbraw/zinc/64/89/87/411648987.db2.gz GRMRYYSLPZRBFN-NSHDSACASA-N 1 0 246.314 0.970 50 30 BCEARO Cn1ncc(C#N)c1/[NH+]=C/N1CCN(C)CC1 ZINC000004278385 173065410 /nfs/dbraw/zinc/06/54/10/173065410.db2.gz RXZAFDNTQVGKFZ-UKTHLTGXSA-N 1 0 232.291 0.199 50 30 BCEARO Cn1cc(CN2C[C@@H]3C[N@@H+](C)C[C@@H]3C2)cc1C#N ZINC000194542143 173196639 /nfs/dbraw/zinc/19/66/39/173196639.db2.gz IMLQSIAYSLDKOC-BETUJISGSA-N 1 0 244.342 0.890 50 30 BCEARO CNC(NCCCCn1ccccc1=O)=[NH+]C ZINC000097000456 173211165 /nfs/dbraw/zinc/21/11/65/173211165.db2.gz CFQZCUIUXRIBBG-UHFFFAOYSA-N 1 0 236.319 0.423 50 30 BCEARO CNC(=O)C[n+]1csc2ccccc21 ZINC000002870979 173283733 /nfs/dbraw/zinc/28/37/33/173283733.db2.gz GBDKWOWYUZNVQG-UHFFFAOYSA-O 1 0 207.278 0.935 50 30 BCEARO CNC(=O)[C@@H]1C[N@H+](CCCCC#N)CCO1 ZINC000097082053 173299983 /nfs/dbraw/zinc/29/99/83/173299983.db2.gz SXLWSRHOWLGEIX-JTQLQIEISA-N 1 0 225.292 0.127 50 30 BCEARO CC[NH+]=C(NCc1cc[nH]n1)NC(C)C ZINC000195530250 487792957 /nfs/dbraw/zinc/79/29/57/487792957.db2.gz WVQSTKUNJMEPCD-UHFFFAOYSA-N 1 0 209.297 0.873 50 30 BCEARO C=CCN(CC(F)(F)F)C(=O)CC[NH3+] ZINC000237840832 518760143 /nfs/dbraw/zinc/76/01/43/518760143.db2.gz LMWVUNBIDBSZLH-UHFFFAOYSA-N 1 0 210.199 0.912 50 30 BCEARO Cc1cc(C)n(C(=O)C[n+]2cccc(N)c2)n1 ZINC000020096213 524500630 /nfs/dbraw/zinc/50/06/30/524500630.db2.gz ZXRCHJFDFSEAPC-UHFFFAOYSA-N 1 0 231.279 0.710 50 30 BCEARO [NH2+]=C(NCCc1ccccn1)N1CCOCC1 ZINC000104153106 526800398 /nfs/dbraw/zinc/80/03/98/526800398.db2.gz ZQLCWFXMWAHYCN-UHFFFAOYSA-N 1 0 234.303 0.271 50 30 BCEARO CC[C@](C)(O)C#CCN1CC[NH+](C)CC1 ZINC000019830803 535842036 /nfs/dbraw/zinc/84/20/36/535842036.db2.gz YUBKCAABABUAED-LBPRGKRZSA-N 1 0 210.321 0.398 50 30 BCEARO C[NH+](C)C[C@H]1CN(c2ccc(C#N)cn2)CCO1 ZINC000069773532 535970529 /nfs/dbraw/zinc/97/05/29/535970529.db2.gz YYWXICOFTGVSRN-LBPRGKRZSA-N 1 0 246.314 0.720 50 30 BCEARO C=CC[C@@]1(C(=O)NCCCO)CCC[NH2+]1 ZINC000888096499 635372843 /nfs/dbraw/zinc/37/28/43/635372843.db2.gz YKGVGOFCAMSVRR-NSHDSACASA-N 1 0 212.293 0.183 50 30 BCEARO C=CC[NH+](CC=C)CCCNC(=O)/C=N\O ZINC000005005502 711739473 /nfs/dbraw/zinc/73/94/73/711739473.db2.gz HSPJATIFBPQPNE-RAXLEYEMSA-N 1 0 225.292 0.627 50 30 BCEARO