smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc([C@H](C)[NH2+]Cc2ccc(F)cc2[N+](=O)[O-])o1 ZINC000595431766 347303026 /nfs/dbraw/zinc/30/30/26/347303026.db2.gz OUNDKVKNMJDQCC-JTQLQIEISA-N 1 1 278.283 3.486 10 5 CGBEMO CC(C)C[N@H+]1CCC[C@@H]1CNc1cccc(F)c1[N+](=O)[O-] ZINC000301762131 201181990 /nfs/dbraw/zinc/18/19/90/201181990.db2.gz DIONSNZJYXCLRT-GFCCVEGCSA-N 1 1 295.358 3.266 10 5 CGBEMO C[C@H](NC[C@H](C)[NH+]1CCCCC1)c1ccccc1[N+](=O)[O-] ZINC000038028201 299314021 /nfs/dbraw/zinc/31/40/21/299314021.db2.gz QAFFDUCADFYPLI-KBPBESRZSA-N 1 1 291.395 3.120 10 5 CGBEMO O=[N+]([O-])c1ccccc1C[NH2+][C@H]1CCc2c1cccc2O ZINC000050015579 369426349 /nfs/dbraw/zinc/42/63/49/369426349.db2.gz LUJNLYZKPVOBCX-AWEZNQCLSA-N 1 1 284.315 3.078 10 5 CGBEMO C[N@H+]1CCCC[C@H]1CNc1ccc([N+](=O)[O-])cc1Cl ZINC000044563048 175206991 /nfs/dbraw/zinc/20/69/91/175206991.db2.gz IMJVGLZIUWZYCD-NSHDSACASA-N 1 1 283.759 3.144 10 5 CGBEMO Cc1cc([N+](=O)[O-])cc(Cl)c1N1C[C@H](C)[NH+](C)[C@@H](C)C1 ZINC000302823282 274723070 /nfs/dbraw/zinc/72/30/70/274723070.db2.gz LDYCOEGUAIQEGO-QWRGUYRKSA-N 1 1 297.786 3.085 10 5 CGBEMO O=[N+]([O-])c1ccc(Cl)c(C[N@@H+]2CCC[C@@]23CCOC3)c1 ZINC000375275643 392756822 /nfs/dbraw/zinc/75/68/22/392756822.db2.gz DXIIXODQIVIZGM-AWEZNQCLSA-N 1 1 296.754 3.003 10 5 CGBEMO O=[N+]([O-])c1ccc(Cl)c(C[N@H+]2CCC[C@@]23CCOC3)c1 ZINC000375275643 392756825 /nfs/dbraw/zinc/75/68/25/392756825.db2.gz DXIIXODQIVIZGM-AWEZNQCLSA-N 1 1 296.754 3.003 10 5 CGBEMO O=[N+]([O-])c1cccc(C[NH2+]Cc2nc3ccccc3s2)c1 ZINC000020136365 171023580 /nfs/dbraw/zinc/02/35/80/171023580.db2.gz ADCITJBHRRVQEQ-UHFFFAOYSA-N 1 1 299.355 3.494 10 5 CGBEMO CCNc1ccc([N+](=O)[O-])cc1C[N@@H+](C)[C@H](C)CC ZINC000050813063 520328256 /nfs/dbraw/zinc/32/82/56/520328256.db2.gz DAVCOFUJDXDKKB-LLVKDONJSA-N 1 1 265.357 3.257 10 5 CGBEMO C[C@@H]([NH2+]Cc1ccc([N+](=O)[O-])o1)c1ccc(F)cc1 ZINC000037217322 173035600 /nfs/dbraw/zinc/03/56/00/173035600.db2.gz MMUPNQKHIRIIMV-SECBINFHSA-N 1 1 264.256 3.178 10 5 CGBEMO CC(C)C[C@@H](C[NH+](C)C)N[C@@H](C)c1ccc([N+](=O)[O-])cc1 ZINC000037166598 270028690 /nfs/dbraw/zinc/02/86/90/270028690.db2.gz XSVJXAZJDLJTRE-ZFWWWQNUSA-N 1 1 293.411 3.222 10 5 CGBEMO CCNc1ccc([N+](=O)[O-])cc1C[N@H+]1CCC[C@H]1C ZINC000050791695 520331087 /nfs/dbraw/zinc/33/10/87/520331087.db2.gz OEXDGUFPKIMGNP-LLVKDONJSA-N 1 1 263.341 3.011 10 5 CGBEMO C[C@@H]1[N@@H+](Cc2csc([N+](=O)[O-])c2)CCC12CCOCC2 ZINC000408203400 379998581 /nfs/dbraw/zinc/99/85/81/379998581.db2.gz KWWBHOHCZJWCKR-NSHDSACASA-N 1 1 296.392 3.047 10 5 CGBEMO C[NH2+][C@H](c1ccc([N+](=O)[O-])o1)c1ccc(Cl)cc1 ZINC000035464010 172211548 /nfs/dbraw/zinc/21/15/48/172211548.db2.gz OWUSLNRYJIYWHO-LBPRGKRZSA-N 1 1 266.684 3.150 10 5 CGBEMO CC[C@H]([NH2+][C@H](C)c1ncc[nH]1)c1cccc([N+](=O)[O-])c1 ZINC000138932721 280969664 /nfs/dbraw/zinc/96/96/64/280969664.db2.gz NSHHAZPHTMWYCK-MFKMUULPSA-N 1 1 274.324 3.120 10 5 CGBEMO C[C@@H](NC[C@@H](C)[NH+]1CCCCC1)c1ccccc1[N+](=O)[O-] ZINC000038028204 296127406 /nfs/dbraw/zinc/12/74/06/296127406.db2.gz QAFFDUCADFYPLI-ZIAGYGMSSA-N 1 1 291.395 3.120 10 5 CGBEMO O=[N+]([O-])c1ccccc1C[N@@H+]1CCCC[C@H]1c1cn[nH]c1 ZINC000114201482 370492120 /nfs/dbraw/zinc/49/21/20/370492120.db2.gz HZPMULSABGMSLQ-AWEZNQCLSA-N 1 1 286.335 3.045 10 5 CGBEMO O=[N+]([O-])c1ccccc1C[N@H+]1CCCC[C@H]1c1cn[nH]c1 ZINC000114201482 370492124 /nfs/dbraw/zinc/49/21/24/370492124.db2.gz HZPMULSABGMSLQ-AWEZNQCLSA-N 1 1 286.335 3.045 10 5 CGBEMO C[C@H](c1cccc([N+](=O)[O-])c1)[N@H+]1CCS[C@@H](C)C1 ZINC000246077687 376962289 /nfs/dbraw/zinc/96/22/89/376962289.db2.gz CYMQGKSDNCSLPS-WDEREUQCSA-N 1 1 266.366 3.093 10 5 CGBEMO CC[C@@H]1C[N@H+]2CCCC[C@@H]2CN1c1ccccc1[N+](=O)[O-] ZINC000610576105 348391342 /nfs/dbraw/zinc/39/13/42/348391342.db2.gz OZMYKBZFGIVFBD-ZIAGYGMSSA-N 1 1 289.379 3.048 10 5 CGBEMO CC[C@@H](C)[N@@H+](CC)Cc1ccc(NC)c([N+](=O)[O-])c1 ZINC000050813122 522084657 /nfs/dbraw/zinc/08/46/57/522084657.db2.gz UDDDHEUYADZZDY-LLVKDONJSA-N 1 1 265.357 3.257 10 5 CGBEMO CC[C@H]([NH2+][C@@H](C)c1ncc[nH]1)c1cccc([N+](=O)[O-])c1 ZINC000138932489 637686946 /nfs/dbraw/zinc/68/69/46/637686946.db2.gz NSHHAZPHTMWYCK-GWCFXTLKSA-N 1 1 274.324 3.120 10 5 CGBEMO CC[C@@H]([NH2+][C@@H](C)c1ncc[nH]1)c1cccc([N+](=O)[O-])c1 ZINC000138932612 637687274 /nfs/dbraw/zinc/68/72/74/637687274.db2.gz NSHHAZPHTMWYCK-GXFFZTMASA-N 1 1 274.324 3.120 10 5 CGBEMO CNc1ccc(C[N@H+]2CCCC[C@H]2C)cc1[N+](=O)[O-] ZINC000050792296 522610199 /nfs/dbraw/zinc/61/01/99/522610199.db2.gz JGBLAAICDQKDAV-LLVKDONJSA-N 1 1 263.341 3.011 10 5 CGBEMO O=[N+]([O-])c1ccc(C[NH2+]Cc2ccc(Cl)cc2)o1 ZINC000037243128 173058787 /nfs/dbraw/zinc/05/87/87/173058787.db2.gz MNVAZVCQIKRDLN-UHFFFAOYSA-N 1 1 266.684 3.131 10 5 CGBEMO O=[N+]([O-])c1ccc(C[NH2+]Cc2nc3ccccc3s2)cc1 ZINC000020136368 171023618 /nfs/dbraw/zinc/02/36/18/171023618.db2.gz REOMJCMOFSGXOT-UHFFFAOYSA-N 1 1 299.355 3.494 10 5 CGBEMO CC[N@H+]1CCC[C@@H](Nc2cc(Cl)ccc2[N+](=O)[O-])C1 ZINC000124754788 634497658 /nfs/dbraw/zinc/49/76/58/634497658.db2.gz CWKWSZSKCUIRCM-LLVKDONJSA-N 1 1 283.759 3.144 10 5 CGBEMO C[C@H]([NH2+]Cc1ccc([N+](=O)[O-])o1)c1ccsc1 ZINC000061361459 525450901 /nfs/dbraw/zinc/45/09/01/525450901.db2.gz QXYDDIKPQQUXOG-QMMMGPOBSA-N 1 1 252.295 3.100 10 5 CGBEMO CC[N@H+]1CCc2c(cccc2Nc2ccc([N+](=O)[O-])cn2)C1 ZINC000301684937 201137624 /nfs/dbraw/zinc/13/76/24/201137624.db2.gz HPXLPTXJNYBNSK-UHFFFAOYSA-N 1 1 298.346 3.111 10 5 CGBEMO CC(C)[N@H+](C)Cc1cc([N+](=O)[O-])ccc1Br ZINC000675056168 543311919 /nfs/dbraw/zinc/31/19/19/543311919.db2.gz KTGZWVRVOGJSRI-UHFFFAOYSA-N 1 1 287.157 3.198 10 5 CGBEMO CC(C)[N@@H+](C)Cc1cc([N+](=O)[O-])ccc1Br ZINC000675056168 543311921 /nfs/dbraw/zinc/31/19/21/543311921.db2.gz KTGZWVRVOGJSRI-UHFFFAOYSA-N 1 1 287.157 3.198 10 5 CGBEMO CC(C)C[N@H+]1CCC[C@@H]1CNc1ccccc1[N+](=O)[O-] ZINC000301781252 201193543 /nfs/dbraw/zinc/19/35/43/201193543.db2.gz RZLKDEQNXPJXGK-CYBMUJFWSA-N 1 1 277.368 3.127 10 5 CGBEMO CC[N@H+]1CCC[C@@H]1CN(C)[C@H](C)c1cccc([N+](=O)[O-])c1 ZINC000245457686 285241798 /nfs/dbraw/zinc/24/17/98/285241798.db2.gz CGBGPOCXQCCBLX-CZUORRHYSA-N 1 1 291.395 3.072 10 5 CGBEMO C[N@H+]1CCCC[C@@H]1CNc1ccc([N+](=O)[O-])cc1Cl ZINC000044563047 175206681 /nfs/dbraw/zinc/20/66/81/175206681.db2.gz IMJVGLZIUWZYCD-LLVKDONJSA-N 1 1 283.759 3.144 10 5 CGBEMO CNc1ccc(C[N@H+]2CCCC[C@@H]2C)cc1[N+](=O)[O-] ZINC000050792297 522609838 /nfs/dbraw/zinc/60/98/38/522609838.db2.gz JGBLAAICDQKDAV-NSHDSACASA-N 1 1 263.341 3.011 10 5 CGBEMO CC[N@H+]1CCc2c(cccc2Nc2ncccc2[N+](=O)[O-])C1 ZINC000301690478 201139447 /nfs/dbraw/zinc/13/94/47/201139447.db2.gz JZYAXPPZJOXVGR-UHFFFAOYSA-N 1 1 298.346 3.111 10 5 CGBEMO CCC[N@H+]1CCCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000301404257 373772042 /nfs/dbraw/zinc/77/20/42/373772042.db2.gz SLMAEGDRDVUIDW-UHFFFAOYSA-N 1 1 297.786 3.170 10 5 CGBEMO CC[N@H+]1CCC[C@@H](Nc2c(Cl)cccc2[N+](=O)[O-])C1 ZINC000050352094 369437655 /nfs/dbraw/zinc/43/76/55/369437655.db2.gz GVGQICGNYBIMRK-SNVBAGLBSA-N 1 1 283.759 3.144 10 5 CGBEMO CC[N@H+]1CCC[C@H]1CN(C)[C@@H](C)c1cccc([N+](=O)[O-])c1 ZINC000177695033 373701657 /nfs/dbraw/zinc/70/16/57/373701657.db2.gz CGBGPOCXQCCBLX-BBRMVZONSA-N 1 1 291.395 3.072 10 5 CGBEMO CC[N@H+]1CCC[C@@H](Nc2ccc([N+](=O)[O-])cc2Cl)C1 ZINC000040503220 174299802 /nfs/dbraw/zinc/29/98/02/174299802.db2.gz BWBCDHKWBOTITL-SNVBAGLBSA-N 1 1 283.759 3.144 10 5 CGBEMO CC(C)C[C@H](C[NH+](C)C)N[C@@H](C)c1cccc([N+](=O)[O-])c1 ZINC000037166529 270028976 /nfs/dbraw/zinc/02/89/76/270028976.db2.gz NYINIRSFTHKJPS-DZGCQCFKSA-N 1 1 293.411 3.222 10 5 CGBEMO CCNc1ccc([N+](=O)[O-])cc1C[N@@H+](C)[C@@H](C)CC ZINC000050813064 520328133 /nfs/dbraw/zinc/32/81/33/520328133.db2.gz DAVCOFUJDXDKKB-NSHDSACASA-N 1 1 265.357 3.257 10 5 CGBEMO CC[C@H](C)[N@@H+](CC)Cc1ccc(NC)c([N+](=O)[O-])c1 ZINC000050813123 523934403 /nfs/dbraw/zinc/93/44/03/523934403.db2.gz UDDDHEUYADZZDY-NSHDSACASA-N 1 1 265.357 3.257 10 5 CGBEMO CC(C)C[C@H](C[NH+](C)C)N[C@@H](C)c1ccc([N+](=O)[O-])cc1 ZINC000037166599 270028870 /nfs/dbraw/zinc/02/88/70/270028870.db2.gz XSVJXAZJDLJTRE-DZGCQCFKSA-N 1 1 293.411 3.222 10 5 CGBEMO CNc1ccc([N+](=O)[O-])cc1C[N@@H+](C)[C@@H](C)C(C)C ZINC000050814097 522644933 /nfs/dbraw/zinc/64/49/33/522644933.db2.gz DYMLMCLFEXTLET-NSHDSACASA-N 1 1 265.357 3.113 10 5 CGBEMO c1cc2c(c3[nH+]c4c(ccc5c4COCN5)cc13)COCN2 ZINC000028022350 368881310 /nfs/dbraw/zinc/88/13/10/368881310.db2.gz WKPDATMOWZCADK-UHFFFAOYSA-N 1 1 293.326 3.187 10 5 CGBEMO Cc1ccc(C[NH2+][C@H]2COc3ccccc32)cc1[N+](=O)[O-] ZINC000070070234 369778192 /nfs/dbraw/zinc/77/81/92/369778192.db2.gz AMWIRMHHGSZLAM-AWEZNQCLSA-N 1 1 284.315 3.127 10 5 CGBEMO O=[N+]([O-])c1ccc(Cl)c(C[N@@H+]2CCC[C@]23CCOC3)c1 ZINC000375275644 392756920 /nfs/dbraw/zinc/75/69/20/392756920.db2.gz DXIIXODQIVIZGM-CQSZACIVSA-N 1 1 296.754 3.003 10 5 CGBEMO O=[N+]([O-])c1ccc(Cl)c(C[N@H+]2CCC[C@]23CCOC3)c1 ZINC000375275644 392756927 /nfs/dbraw/zinc/75/69/27/392756927.db2.gz DXIIXODQIVIZGM-CQSZACIVSA-N 1 1 296.754 3.003 10 5 CGBEMO CC(C)C[C@H](C[NH+](C)C)N[C@H](C)c1ccc([N+](=O)[O-])cc1 ZINC000037166601 270028902 /nfs/dbraw/zinc/02/89/02/270028902.db2.gz XSVJXAZJDLJTRE-UKRRQHHQSA-N 1 1 293.411 3.222 10 5 CGBEMO CC[C@H]1CCC[N@H+]1Cc1ccc(NC)c([N+](=O)[O-])c1 ZINC000050791621 523108661 /nfs/dbraw/zinc/10/86/61/523108661.db2.gz PGGJMODLDKUKIA-LBPRGKRZSA-N 1 1 263.341 3.011 10 5 CGBEMO C[C@@H]([N@@H+](C)Cc1cc([N+](=O)[O-])ccc1N)C(C)(C)C ZINC000050814901 524982972 /nfs/dbraw/zinc/98/29/72/524982972.db2.gz YVUJBQNTWWVSEE-SNVBAGLBSA-N 1 1 265.357 3.043 10 5 CGBEMO O=[N+]([O-])c1cc(C[N@@H+]2CCC[C@]23CCOC3)ccc1Cl ZINC000313009760 374297523 /nfs/dbraw/zinc/29/75/23/374297523.db2.gz OCQSUPDCOXRUCY-CQSZACIVSA-N 1 1 296.754 3.003 10 5 CGBEMO O=[N+]([O-])c1cc(C[N@H+]2CCC[C@]23CCOC3)ccc1Cl ZINC000313009760 374297529 /nfs/dbraw/zinc/29/75/29/374297529.db2.gz OCQSUPDCOXRUCY-CQSZACIVSA-N 1 1 296.754 3.003 10 5 CGBEMO C[C@H](c1cccc([N+](=O)[O-])c1)[N@H+]1CC[C@H]2OCCC[C@H]2C1 ZINC000246974361 377129699 /nfs/dbraw/zinc/12/96/99/377129699.db2.gz XXNVYSGBWSXXCU-IVMMDQJWSA-N 1 1 290.363 3.157 10 5 CGBEMO CC[C@H]1C[N@H+]2CCCC[C@H]2CN1c1ccccc1[N+](=O)[O-] ZINC000610576102 348391072 /nfs/dbraw/zinc/39/10/72/348391072.db2.gz OZMYKBZFGIVFBD-KBPBESRZSA-N 1 1 289.379 3.048 10 5 CGBEMO CC[C@H]1C[N@H+]2CCCC[C@@H]2CN1c1ccccc1[N+](=O)[O-] ZINC000610576104 348391226 /nfs/dbraw/zinc/39/12/26/348391226.db2.gz OZMYKBZFGIVFBD-UONOGXRCSA-N 1 1 289.379 3.048 10 5 CGBEMO CCC[N@H+]1CCCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000301290551 373732007 /nfs/dbraw/zinc/73/20/07/373732007.db2.gz PZVGNISAFCQHPY-UHFFFAOYSA-N 1 1 297.786 3.170 10 5 CGBEMO CNc1ccc([N+](=O)[O-])cc1C[N@@H+](C)[C@H](C)C(C)C ZINC000050814096 522644233 /nfs/dbraw/zinc/64/42/33/522644233.db2.gz DYMLMCLFEXTLET-LLVKDONJSA-N 1 1 265.357 3.113 10 5 CGBEMO CCCNc1ccc(C[N@@H+](C)C(C)C)cc1[N+](=O)[O-] ZINC000050792625 520155550 /nfs/dbraw/zinc/15/55/50/520155550.db2.gz UXLHPLYXQMYNQV-UHFFFAOYSA-N 1 1 265.357 3.257 10 5 CGBEMO Cc1ccc([C@H](C)[NH2+]Cc2ccc([N+](=O)[O-])c(F)c2)o1 ZINC000094773380 525928820 /nfs/dbraw/zinc/92/88/20/525928820.db2.gz CROBDEHUXGVUBL-JTQLQIEISA-N 1 1 278.283 3.486 10 5 CGBEMO O=[N+]([O-])c1ccc(Br)c(C[NH+]2CCCCC2)c1 ZINC000675056332 543311868 /nfs/dbraw/zinc/31/18/68/543311868.db2.gz HUHCHFCSJXSJQX-UHFFFAOYSA-N 1 1 299.168 3.343 10 5 CGBEMO CC[N@H+]1CCC[C@H](Nc2ccc(Cl)cc2[N+](=O)[O-])C1 ZINC000040503263 174299845 /nfs/dbraw/zinc/29/98/45/174299845.db2.gz DELKUKCZVVSOJA-NSHDSACASA-N 1 1 283.759 3.144 10 5 CGBEMO Cc1ccc([C@@H](C)[NH2+]Cc2ccc([N+](=O)[O-])c(F)c2)o1 ZINC000094773379 525732714 /nfs/dbraw/zinc/73/27/14/525732714.db2.gz CROBDEHUXGVUBL-SNVBAGLBSA-N 1 1 278.283 3.486 10 5 CGBEMO CCNc1ccc([N+](=O)[O-])cc1C[N@H+]1CCC[C@@H]1C ZINC000050791694 520330007 /nfs/dbraw/zinc/33/00/07/520330007.db2.gz OEXDGUFPKIMGNP-NSHDSACASA-N 1 1 263.341 3.011 10 5 CGBEMO O=[N+]([O-])c1ccccc1C[NH2+][C@@H]1CCc2c1cccc2O ZINC000050015578 285160850 /nfs/dbraw/zinc/16/08/50/285160850.db2.gz LUJNLYZKPVOBCX-CQSZACIVSA-N 1 1 284.315 3.078 10 5 CGBEMO C[C@H]1CCC[N@H+]([C@H]2CCc3c2cccc3[N+](=O)[O-])C1 ZINC000725271885 544115299 /nfs/dbraw/zinc/11/52/99/544115299.db2.gz VPIARHCEBBKVRO-FZMZJTMJSA-N 1 1 260.337 3.314 10 5 CGBEMO Cc1ccc([N+](=O)[O-])cc1[C@H](C)[N@H+]1CCS[C@@H](C)C1 ZINC000245538877 281021432 /nfs/dbraw/zinc/02/14/32/281021432.db2.gz ZGOOQVKMTWNFRF-RYUDHWBXSA-N 1 1 280.393 3.402 10 5 CGBEMO CC(C)C[C@@H](C[NH+](C)C)N[C@H](C)c1cccc([N+](=O)[O-])c1 ZINC000037166530 270028972 /nfs/dbraw/zinc/02/89/72/270028972.db2.gz NYINIRSFTHKJPS-HIFRSBDPSA-N 1 1 293.411 3.222 10 5 CGBEMO CC(C)C[N@@H+](Cc1ccc(N)c([N+](=O)[O-])c1)C(C)C ZINC000050817466 519718143 /nfs/dbraw/zinc/71/81/43/519718143.db2.gz RZRZHAYLUCSLRU-UHFFFAOYSA-N 1 1 265.357 3.043 10 5 CGBEMO Cc1c(C[NH2+][C@@H]2COc3ccccc32)cccc1[N+](=O)[O-] ZINC000070529859 625014849 /nfs/dbraw/zinc/01/48/49/625014849.db2.gz BWLRFNQXZIQWKC-CQSZACIVSA-N 1 1 284.315 3.127 10 5 CGBEMO C[C@@H](NC[C@H](C)[NH+]1CCCCC1)c1ccccc1[N+](=O)[O-] ZINC000038028203 174016728 /nfs/dbraw/zinc/01/67/28/174016728.db2.gz QAFFDUCADFYPLI-UONOGXRCSA-N 1 1 291.395 3.120 10 5 CGBEMO C[C@H]1CCC[N@H+]([C@@H]2CCc3c2cccc3[N+](=O)[O-])C1 ZINC000725271890 544115406 /nfs/dbraw/zinc/11/54/06/544115406.db2.gz VPIARHCEBBKVRO-SMDDNHRTSA-N 1 1 260.337 3.314 10 5 CGBEMO C[C@H]([N@@H+](C)Cc1cc([N+](=O)[O-])ccc1N)C(C)(C)C ZINC000050814900 524815314 /nfs/dbraw/zinc/81/53/14/524815314.db2.gz YVUJBQNTWWVSEE-JTQLQIEISA-N 1 1 265.357 3.043 10 5 CGBEMO C[C@@H]([NH2+]Cc1ccc([N+](=O)[O-])o1)c1ccsc1 ZINC000061361460 525527958 /nfs/dbraw/zinc/52/79/58/525527958.db2.gz QXYDDIKPQQUXOG-MRVPVSSYSA-N 1 1 252.295 3.100 10 5 CGBEMO C[NH2+][C@H](c1ccc([N+](=O)[O-])o1)c1ccc(Cl)s1 ZINC000035497917 172231511 /nfs/dbraw/zinc/23/15/11/172231511.db2.gz BKQKTQTYNXADIU-SNVBAGLBSA-N 1 1 272.713 3.212 10 5 CGBEMO C[C@H]([NH2+]Cc1ccc([N+](=O)[O-])o1)c1ccc(F)cc1 ZINC000037217321 173035888 /nfs/dbraw/zinc/03/58/88/173035888.db2.gz MMUPNQKHIRIIMV-VIFPVBQESA-N 1 1 264.256 3.178 10 5 CGBEMO Cc1ccc(C[NH2+][C@@H]2COc3ccccc32)cc1[N+](=O)[O-] ZINC000070070233 369777785 /nfs/dbraw/zinc/77/77/85/369777785.db2.gz AMWIRMHHGSZLAM-CQSZACIVSA-N 1 1 284.315 3.127 10 5 CGBEMO Cc1ccc([C@@H](C)[NH2+]Cc2ccc(F)cc2[N+](=O)[O-])o1 ZINC000595431767 347302928 /nfs/dbraw/zinc/30/29/28/347302928.db2.gz OUNDKVKNMJDQCC-SNVBAGLBSA-N 1 1 278.283 3.486 10 5 CGBEMO C[C@H](c1cccc([N+](=O)[O-])c1)[N@H+]1CC[C@H]2OCCC[C@@H]2C1 ZINC000152819125 371727602 /nfs/dbraw/zinc/72/76/02/371727602.db2.gz XXNVYSGBWSXXCU-XNRPHZJLSA-N 1 1 290.363 3.157 10 5 CGBEMO Cc1ccccc1[C@H](C)[NH2+]Cc1ccc([N+](=O)[O-])o1 ZINC000037220762 173039065 /nfs/dbraw/zinc/03/90/65/173039065.db2.gz UEVHYDRBEFESAY-NSHDSACASA-N 1 1 260.293 3.347 10 5 CGBEMO CC[N@H+]1CCC[C@H](Nc2c(Cl)cccc2[N+](=O)[O-])C1 ZINC000050352092 369437061 /nfs/dbraw/zinc/43/70/61/369437061.db2.gz GVGQICGNYBIMRK-JTQLQIEISA-N 1 1 283.759 3.144 10 5 CGBEMO C[N@H+]1C=CC2=C(C1)c1cc([N+](=O)[O-])ccc1C2(C)C ZINC000113852006 345961903 /nfs/dbraw/zinc/96/19/03/345961903.db2.gz GYVBODRPSHRJJB-UHFFFAOYSA-N 1 1 256.305 3.099 10 5 CGBEMO C[N@@H+]1C=CC2=C(C1)c1cc([N+](=O)[O-])ccc1C2(C)C ZINC000113852006 345961906 /nfs/dbraw/zinc/96/19/06/345961906.db2.gz GYVBODRPSHRJJB-UHFFFAOYSA-N 1 1 256.305 3.099 10 5 CGBEMO O=[N+]([O-])c1ccc(CNc2cccc3[nH+]c[nH]c32)cc1 ZINC000089195198 370038136 /nfs/dbraw/zinc/03/81/36/370038136.db2.gz HHGFFJVAHIFVSY-UHFFFAOYSA-N 1 1 268.276 3.083 10 5 CGBEMO Cc1ccc([N+](=O)[O-])cc1[C@@H](C)[N@H+]1CCS[C@@H](C)C1 ZINC000245538874 292295353 /nfs/dbraw/zinc/29/53/53/292295353.db2.gz ZGOOQVKMTWNFRF-NWDGAFQWSA-N 1 1 280.393 3.402 10 5 CGBEMO C[C@@H]1CCC[N@H+]1C1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000154918657 371890716 /nfs/dbraw/zinc/89/07/16/371890716.db2.gz RQHMZSUAWLUUOU-CYBMUJFWSA-N 1 1 289.379 3.048 10 5 CGBEMO O=[N+]([O-])c1ccc(C[N@@H+]2CCCC[C@H]2c2cn[nH]c2)cc1 ZINC000114202133 285112041 /nfs/dbraw/zinc/11/20/41/285112041.db2.gz WBKCKDQMSSTOPC-HNNXBMFYSA-N 1 1 286.335 3.045 10 5 CGBEMO O=[N+]([O-])c1ccc(C[N@H+]2CCCC[C@H]2c2cn[nH]c2)cc1 ZINC000114202133 285112042 /nfs/dbraw/zinc/11/20/42/285112042.db2.gz WBKCKDQMSSTOPC-HNNXBMFYSA-N 1 1 286.335 3.045 10 5 CGBEMO O=[N+]([O-])c1ccccc1C[N@@H+]1CCCC[C@@H]1c1cn[nH]c1 ZINC000114201480 370493135 /nfs/dbraw/zinc/49/31/35/370493135.db2.gz HZPMULSABGMSLQ-CQSZACIVSA-N 1 1 286.335 3.045 10 5 CGBEMO O=[N+]([O-])c1ccccc1C[N@H+]1CCCC[C@@H]1c1cn[nH]c1 ZINC000114201480 370493137 /nfs/dbraw/zinc/49/31/37/370493137.db2.gz HZPMULSABGMSLQ-CQSZACIVSA-N 1 1 286.335 3.045 10 5 CGBEMO C[C@H]1C[N@@H+](C/C=C\c2ccccc2[N+](=O)[O-])CCS1 ZINC000255088289 377731120 /nfs/dbraw/zinc/73/11/20/377731120.db2.gz MCWTVWWXFCRMPQ-RNZFLTOJSA-N 1 1 278.377 3.045 10 5 CGBEMO Cc1c(C[NH2+][C@H]2COc3ccccc32)cccc1[N+](=O)[O-] ZINC000070529860 625014593 /nfs/dbraw/zinc/01/45/93/625014593.db2.gz BWLRFNQXZIQWKC-AWEZNQCLSA-N 1 1 284.315 3.127 10 5 CGBEMO CC[N@H+]1CCC[C@@H]1CN(C)[C@@H](C)c1cccc([N+](=O)[O-])c1 ZINC000177695023 373702028 /nfs/dbraw/zinc/70/20/28/373702028.db2.gz CGBGPOCXQCCBLX-XJKSGUPXSA-N 1 1 291.395 3.072 10 5 CGBEMO O=[N+]([O-])c1ccc(C[N@@H+]2CCCC[C@@H]2c2cn[nH]c2)cc1 ZINC000114202130 285111979 /nfs/dbraw/zinc/11/19/79/285111979.db2.gz WBKCKDQMSSTOPC-OAHLLOKOSA-N 1 1 286.335 3.045 10 5 CGBEMO O=[N+]([O-])c1ccc(C[N@H+]2CCCC[C@@H]2c2cn[nH]c2)cc1 ZINC000114202130 285111982 /nfs/dbraw/zinc/11/19/82/285111982.db2.gz WBKCKDQMSSTOPC-OAHLLOKOSA-N 1 1 286.335 3.045 10 5 CGBEMO CC[N@H+]1CCC[C@@H](Nc2ccc(Cl)cc2[N+](=O)[O-])C1 ZINC000040503264 174300053 /nfs/dbraw/zinc/30/00/53/174300053.db2.gz DELKUKCZVVSOJA-LLVKDONJSA-N 1 1 283.759 3.144 10 5 CGBEMO CNc1ccc(C[N@@H+](C)CC(C)(C)C)cc1[N+](=O)[O-] ZINC000050817037 522606367 /nfs/dbraw/zinc/60/63/67/522606367.db2.gz BAEDJVFPHSPZQH-UHFFFAOYSA-N 1 1 265.357 3.114 10 5 CGBEMO CC[NH+](CC)Cc1cc([N+](=O)[O-])ccc1Br ZINC000675056755 543311714 /nfs/dbraw/zinc/31/17/14/543311714.db2.gz WPJBXCNFKXICQS-UHFFFAOYSA-N 1 1 287.157 3.199 10 5 CGBEMO C[C@@H]1CCC[N@H+]([C@H]2CCc3c2cccc3[N+](=O)[O-])C1 ZINC000725271888 544115315 /nfs/dbraw/zinc/11/53/15/544115315.db2.gz VPIARHCEBBKVRO-RISCZKNCSA-N 1 1 260.337 3.314 10 5 CGBEMO CC[N@H+]1CCC[C@H]1CN(C)[C@H](C)c1cccc([N+](=O)[O-])c1 ZINC000245457685 376823120 /nfs/dbraw/zinc/82/31/20/376823120.db2.gz CGBGPOCXQCCBLX-CJNGLKHVSA-N 1 1 291.395 3.072 10 5 CGBEMO CCC[N@H+](C)Cc1cc([N+](=O)[O-])ccc1Br ZINC000675056222 543311521 /nfs/dbraw/zinc/31/15/21/543311521.db2.gz FKQCAAMVRNVUEC-UHFFFAOYSA-N 1 1 287.157 3.199 10 5 CGBEMO CCC[N@@H+](C)Cc1cc([N+](=O)[O-])ccc1Br ZINC000675056222 543311523 /nfs/dbraw/zinc/31/15/23/543311523.db2.gz FKQCAAMVRNVUEC-UHFFFAOYSA-N 1 1 287.157 3.199 10 5 CGBEMO CC(C)C[C@H](C[NH+](C)C)N[C@H](C)c1cccc([N+](=O)[O-])c1 ZINC000037166531 270028942 /nfs/dbraw/zinc/02/89/42/270028942.db2.gz NYINIRSFTHKJPS-UKRRQHHQSA-N 1 1 293.411 3.222 10 5 CGBEMO CCC[N@@H+]1CC=C(c2cc(OC)c([N+](=O)[O-])cc2C)CC1 ZINC000113540962 345960891 /nfs/dbraw/zinc/96/08/91/345960891.db2.gz KGVCVAIZTHMGKA-UHFFFAOYSA-N 1 1 290.363 3.411 10 5 CGBEMO Cc1cc([N+](=O)[O-])cc(Cl)c1N1C[C@@H](C)[NH+](C)[C@H](C)C1 ZINC000302823280 392621089 /nfs/dbraw/zinc/62/10/89/392621089.db2.gz LDYCOEGUAIQEGO-GHMZBOCLSA-N 1 1 297.786 3.085 10 5 CGBEMO CCC[N@@H+](CC)Cc1ccc(NCC)c([N+](=O)[O-])c1 ZINC000050812869 521614646 /nfs/dbraw/zinc/61/46/46/521614646.db2.gz SQDYWNVCOOESMF-UHFFFAOYSA-N 1 1 265.357 3.259 10 5 CGBEMO CC[C@@H]1C[N@H+]2CCCC[C@H]2CN1c1ccccc1[N+](=O)[O-] ZINC000610576103 348391198 /nfs/dbraw/zinc/39/11/98/348391198.db2.gz OZMYKBZFGIVFBD-KGLIPLIRSA-N 1 1 289.379 3.048 10 5 CGBEMO Cc1ccccc1[C@@H](C)[NH2+]Cc1ccc([N+](=O)[O-])o1 ZINC000037220760 173038745 /nfs/dbraw/zinc/03/87/45/173038745.db2.gz UEVHYDRBEFESAY-LLVKDONJSA-N 1 1 260.293 3.347 10 5 CGBEMO C[C@@H](c1cccc([N+](=O)[O-])c1)[N@H+]1CCS[C@@H](C)C1 ZINC000171696748 534093940 /nfs/dbraw/zinc/09/39/40/534093940.db2.gz CYMQGKSDNCSLPS-QWRGUYRKSA-N 1 1 266.366 3.093 10 5 CGBEMO CC[C@@H]([NH2+][C@H](C)c1ncc[nH]1)c1cccc([N+](=O)[O-])c1 ZINC000138932848 637687649 /nfs/dbraw/zinc/68/76/49/637687649.db2.gz NSHHAZPHTMWYCK-ZWNOBZJWSA-N 1 1 274.324 3.120 10 5 CGBEMO C[C@H]1C[N@@H+](C/C=C/c2ccccc2[N+](=O)[O-])CCS1 ZINC000131324547 371100075 /nfs/dbraw/zinc/10/00/75/371100075.db2.gz MCWTVWWXFCRMPQ-FUEXJSSKSA-N 1 1 278.377 3.045 10 5 CGBEMO CNc1ccc(C[N@@H+](C)CCC(C)C)cc1[N+](=O)[O-] ZINC000050817666 522606336 /nfs/dbraw/zinc/60/63/36/522606336.db2.gz CGOSICOUGNKISP-UHFFFAOYSA-N 1 1 265.357 3.114 10 5 CGBEMO Cc1cc(NCC2C[C@H]3CC[C@@H](C2)[N@@H+]3C)ccc1[N+](=O)[O-] ZINC000038019326 369142142 /nfs/dbraw/zinc/14/21/42/369142142.db2.gz UGVKJQXSYGBKOB-LQDVMPOASA-N 1 1 289.379 3.188 10 5 CGBEMO C[C@@H]1CCC[N@H+]([C@@H]2CCc3c2cccc3[N+](=O)[O-])C1 ZINC000725271883 544115402 /nfs/dbraw/zinc/11/54/02/544115402.db2.gz VPIARHCEBBKVRO-BXUZGUMPSA-N 1 1 260.337 3.314 10 5 CGBEMO CC[C@@H]1CCC[N@H+]1Cc1ccc(NC)c([N+](=O)[O-])c1 ZINC000050791620 523270128 /nfs/dbraw/zinc/27/01/28/523270128.db2.gz PGGJMODLDKUKIA-GFCCVEGCSA-N 1 1 263.341 3.011 10 5 CGBEMO O=[N+]([O-])c1cc(C[N@@H+]2CCC[C@@]23CCOC3)ccc1Cl ZINC000313009758 374296957 /nfs/dbraw/zinc/29/69/57/374296957.db2.gz OCQSUPDCOXRUCY-AWEZNQCLSA-N 1 1 296.754 3.003 10 5 CGBEMO O=[N+]([O-])c1cc(C[N@H+]2CCC[C@@]23CCOC3)ccc1Cl ZINC000313009758 374296961 /nfs/dbraw/zinc/29/69/61/374296961.db2.gz OCQSUPDCOXRUCY-AWEZNQCLSA-N 1 1 296.754 3.003 10 5 CGBEMO C[C@H](c1cccc([N+](=O)[O-])c1)[N@H+]1CC[C@@H]2OCCC[C@@H]2C1 ZINC000246974376 377129532 /nfs/dbraw/zinc/12/95/32/377129532.db2.gz XXNVYSGBWSXXCU-XPKDYRNWSA-N 1 1 290.363 3.157 10 5 CGBEMO C[C@H]1CCC[N@H+]1C1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000154918769 392538435 /nfs/dbraw/zinc/53/84/35/392538435.db2.gz RQHMZSUAWLUUOU-ZDUSSCGKSA-N 1 1 289.379 3.048 10 5 CGBEMO CC(C)C[C@@H](C[NH+](C)C)N[C@@H](C)c1cccc([N+](=O)[O-])c1 ZINC000037166528 270028821 /nfs/dbraw/zinc/02/88/21/270028821.db2.gz NYINIRSFTHKJPS-ZFWWWQNUSA-N 1 1 293.411 3.222 10 5 CGBEMO C[C@H](c1cccc([N+](=O)[O-])c1)[N@H+]1CC[C@@H]2OCCC[C@H]2C1 ZINC000246974346 377129218 /nfs/dbraw/zinc/12/92/18/377129218.db2.gz XXNVYSGBWSXXCU-INWMFGNUSA-N 1 1 290.363 3.157 10 5 CGBEMO CC(C)C[N@H+]1CCC[C@@H]1CNc1ccc([N+](=O)[O-])cc1 ZINC000301764147 201182032 /nfs/dbraw/zinc/18/20/32/201182032.db2.gz FMDVJVVRXHAJOP-OAHLLOKOSA-N 1 1 277.368 3.127 10 5 CGBEMO C[NH2+][C@@H](c1ccc([N+](=O)[O-])o1)c1ccc(Cl)cc1 ZINC000035464012 172211886 /nfs/dbraw/zinc/21/18/86/172211886.db2.gz OWUSLNRYJIYWHO-GFCCVEGCSA-N 1 1 266.684 3.150 10 5 CGBEMO CC(C)C[C@@H](C[NH+](C)C)N[C@H](C)c1ccc([N+](=O)[O-])cc1 ZINC000037166600 270028904 /nfs/dbraw/zinc/02/89/04/270028904.db2.gz XSVJXAZJDLJTRE-HIFRSBDPSA-N 1 1 293.411 3.222 10 5 CGBEMO CCCCC[N@@H+](C)Cc1ccc(NC)c([N+](=O)[O-])c1 ZINC000050813344 520152082 /nfs/dbraw/zinc/15/20/82/520152082.db2.gz BPOJGUBNQSZFSF-UHFFFAOYSA-N 1 1 265.357 3.259 10 5 CGBEMO O=[N+]([O-])c1ccc(/C=C/c2[nH+]cc3ccccn23)cc1 ZINC000033724587 171819191 /nfs/dbraw/zinc/81/91/91/171819191.db2.gz PPKFNKPHCXZNCG-RMKNXTFCSA-N 1 1 265.272 3.413 10 5 CGBEMO C[C@H](CN[C@@H](C)c1ccccc1[N+](=O)[O-])[NH+]1CCCCC1 ZINC000038028202 279348374 /nfs/dbraw/zinc/34/83/74/279348374.db2.gz QAFFDUCADFYPLI-KGLIPLIRSA-N 1 1 291.395 3.120 10 5 CGBEMO C[C@]1([N+](=O)[O-])C[N@@H+](Cc2ccccc2)C[C@@H]1c1ccccc1 ZINC000225917839 346305571 /nfs/dbraw/zinc/30/55/71/346305571.db2.gz OOHMHLYZBOQMSV-MSOLQXFVSA-N 1 1 296.370 3.321 10 5 CGBEMO C[NH+](C)/C=C/c1cc(C(F)(F)F)ccc1[N+](=O)[O-] ZINC000584603645 346690399 /nfs/dbraw/zinc/69/03/99/346690399.db2.gz LFVKXMYRSYTEPE-AATRIKPKSA-N 1 1 260.215 3.146 10 5 CGBEMO C[NH2+][C@@H](c1ccc([N+](=O)[O-])o1)c1ccc(Cl)s1 ZINC000035497915 172231362 /nfs/dbraw/zinc/23/13/62/172231362.db2.gz BKQKTQTYNXADIU-JTQLQIEISA-N 1 1 272.713 3.212 10 5 CGBEMO C[N@H+]1CCc2c(-c3ccccc3)ccc([N+](=O)[O-])c2C1 ZINC000022006501 368811293 /nfs/dbraw/zinc/81/12/93/368811293.db2.gz HLDKLTPAILFOHD-UHFFFAOYSA-N 1 1 268.316 3.250 10 5 CGBEMO C[C@H]1[N@@H+](Cc2csc([N+](=O)[O-])c2)CCC12CCOCC2 ZINC000408203399 379998046 /nfs/dbraw/zinc/99/80/46/379998046.db2.gz KWWBHOHCZJWCKR-LLVKDONJSA-N 1 1 296.392 3.047 10 5 CGBEMO COc1ccc2c(=O)c3ccccc3oc2c1C[NH+](C)C ZINC000005599723 344861893 /nfs/dbraw/zinc/86/18/93/344861893.db2.gz QVNSEBXRCVOBNX-UHFFFAOYSA-N 1 1 283.327 3.016 10 5 CGBEMO Cc1ccc(NCC2C[C@H]3CC[C@@H](C2)[N@@H+]3C)c([N+](=O)[O-])c1 ZINC000038019323 173995625 /nfs/dbraw/zinc/99/56/25/173995625.db2.gz LYAFDVVJZBXOSN-AGUYFDCRSA-N 1 1 289.379 3.188 10 5 CGBEMO