smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+]1CCN(c2cc(N3CCc4ccccc4C3)c(F)cc2[N+](=O)[O-])CC1 ZINC000004168600 204030289 /nfs/dbraw/zinc/03/02/89/204030289.db2.gz MZQGFOWHHQGHQE-UHFFFAOYSA-N 1 1 384.455 3.439 50 5 GGBAMO CC[N@H+]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(OC)c([N+](=O)[O-])c2)N3)C1 ZINC000004556147 204053797 /nfs/dbraw/zinc/05/37/97/204053797.db2.gz IADGZEUTZGZRPG-INIZCTEOSA-N 1 1 388.449 3.472 50 5 GGBAMO CC[NH+]1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2Cl)CC1 ZINC000000809769 521699238 /nfs/dbraw/zinc/69/92/38/521699238.db2.gz GGQOVVCYIKFWMM-UHFFFAOYSA-N 1 1 378.816 3.235 50 5 GGBAMO Cc1ccc([N+](=O)[O-])c(OCCOCC[NH+]2CCN(Cc3ccccc3)CC2)c1 ZINC000004832269 570305927 /nfs/dbraw/zinc/30/59/27/570305927.db2.gz SEGCPSUMMSJLGJ-UHFFFAOYSA-N 1 1 399.491 3.116 50 5 GGBAMO O=[n+]1c(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)cn(O)c2ccccc21 ZINC000368146797 570322391 /nfs/dbraw/zinc/32/23/91/570322391.db2.gz JKDNRZFQYWOROY-UHFFFAOYSA-N 1 1 381.375 3.433 50 5 GGBAMO COc1ccc(CC[N@@H+](C)Cc2cc(OC)c(OC)cc2[N+](=O)[O-])cc1OC ZINC000019607251 207144211 /nfs/dbraw/zinc/14/42/11/207144211.db2.gz CYAOQMNQLJSHQA-UHFFFAOYSA-N 1 1 390.436 3.304 50 5 GGBAMO C[NH+]1CCN(C(=O)c2cccc(Oc3c(Cl)cccc3[N+](=O)[O-])c2)CC1 ZINC000004857485 570348117 /nfs/dbraw/zinc/34/81/17/570348117.db2.gz WLNRSFNWQNCZMZ-UHFFFAOYSA-N 1 1 375.812 3.428 50 5 GGBAMO O=[N+]([O-])c1ccccc1/C=C/CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000004987610 570389236 /nfs/dbraw/zinc/38/92/36/570389236.db2.gz VQLQAWVTLLYPRG-HWKANZROSA-N 1 1 381.432 3.155 50 5 GGBAMO O=[N+]([O-])c1cccc(OCC[NH+]2CCN(c3nsc4ccccc43)CC2)c1 ZINC000013733145 570673181 /nfs/dbraw/zinc/67/31/81/570673181.db2.gz WQHUQRBVDZBKQD-UHFFFAOYSA-N 1 1 384.461 3.406 50 5 GGBAMO Cc1ccc2c(c1)[C@H]1C[N@@H+](C)CC[C@@H]1N2C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000004011997 1398376928 /nfs/dbraw/zinc/37/69/28/1398376928.db2.gz ZAILWGBGUHETBX-MJGOQNOKSA-N 1 1 396.403 3.260 50 5 GGBAMO Cc1nc([N+](=O)[O-])c(N2CC[NH+](Cc3ccccc3)CC2)n1Cc1ccccc1 ZINC000055523271 1406988074 /nfs/dbraw/zinc/98/80/74/1406988074.db2.gz SLGLZGLQGHNCRZ-UHFFFAOYSA-N 1 1 391.475 3.470 50 5 GGBAMO CN(C[C@H]1CCC[N@H+]2CCCC[C@@H]12)C(=O)Cn1ccc2c1cccc2[N+](=O)[O-] ZINC000409414771 529966793 /nfs/dbraw/zinc/96/67/93/529966793.db2.gz ODSBWDUDWOIGJG-AEFFLSMTSA-N 1 1 384.480 3.272 50 5 GGBAMO COc1ccc(CC[N@H+](C)Cc2cc(OC)c(O)c([N+](=O)[O-])c2)cc1OC ZINC000004948449 570377023 /nfs/dbraw/zinc/37/70/23/570377023.db2.gz CEOFMFCLPKGODH-UHFFFAOYSA-N 1 1 376.409 3.001 50 5 GGBAMO COc1ccc(CC[N@@H+](C)Cc2cc(OC)c(O)c([N+](=O)[O-])c2)cc1OC ZINC000004948449 570377025 /nfs/dbraw/zinc/37/70/25/570377025.db2.gz CEOFMFCLPKGODH-UHFFFAOYSA-N 1 1 376.409 3.001 50 5 GGBAMO C[NH+]1CCN(c2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])CC1 ZINC000004662871 570811587 /nfs/dbraw/zinc/81/15/87/570811587.db2.gz MHCWMSWSQABZAL-UHFFFAOYSA-N 1 1 398.507 3.045 50 5 GGBAMO COc1ccc(C(=O)N2c3ccc(C)cc3[C@@H]3C[N@H+](C)CC[C@H]32)cc1[N+](=O)[O-] ZINC000102621041 570854504 /nfs/dbraw/zinc/85/45/04/570854504.db2.gz SIXSDQDRYMKEPA-FUHWJXTLSA-N 1 1 381.432 3.360 50 5 GGBAMO Cc1ccc(NC(=O)c2ccc(NCCC[NH+]3CCOCC3)c([N+](=O)[O-])c2)cc1 ZINC000022239166 570883540 /nfs/dbraw/zinc/88/35/40/570883540.db2.gz KQFDYECPGQSXSF-UHFFFAOYSA-N 1 1 398.463 3.290 50 5 GGBAMO O=C([C@@H]1CCC[N@H+](Cc2cccc([N+](=O)[O-])c2)C1)N1CCc2ccccc2C1 ZINC000004745118 570954914 /nfs/dbraw/zinc/95/49/14/570954914.db2.gz QKTXRIQXPHODJP-HXUWFJFHSA-N 1 1 379.460 3.392 50 5 GGBAMO O=C([C@@H]1CCC[N@H+](Cc2ccc([N+](=O)[O-])cc2)C1)N1CCc2ccccc2C1 ZINC000054991773 1406866983 /nfs/dbraw/zinc/86/69/83/1406866983.db2.gz ASGGCBLDECQSFA-HXUWFJFHSA-N 1 1 379.460 3.392 50 5 GGBAMO Cc1c2c(cc3c4ccccc4c(=O)oc13)CN(CCC[NH+]1CCOCC1)CO2 ZINC000006662339 220949059 /nfs/dbraw/zinc/94/90/59/220949059.db2.gz JVZMPEDGLSIPEH-UHFFFAOYSA-N 1 1 394.471 3.129 50 5 GGBAMO COc1ccc(C(=O)N2c3ccc(C)cc3[C@H]3C[N@H+](C)CC[C@@H]32)cc1[N+](=O)[O-] ZINC000011752869 221123021 /nfs/dbraw/zinc/12/30/21/221123021.db2.gz SIXSDQDRYMKEPA-AEFFLSMTSA-N 1 1 381.432 3.360 50 5 GGBAMO COc1ccc(C(=O)N2c3ccc(C)cc3[C@H]3C[N@H+](C)CC[C@H]32)cc1[N+](=O)[O-] ZINC000014334728 221308774 /nfs/dbraw/zinc/30/87/74/221308774.db2.gz SIXSDQDRYMKEPA-SJLPKXTDSA-N 1 1 381.432 3.360 50 5 GGBAMO COc1cc(CN2CC[NH+](C/C=C/c3ccccc3)CC2)c([N+](=O)[O-])cc1OC ZINC000004990104 570389348 /nfs/dbraw/zinc/38/93/48/570389348.db2.gz SUSHZKJWXCYYRB-RMKNXTFCSA-N 1 1 397.475 3.443 50 5 GGBAMO O=[N+]([O-])c1cc2c(cc1CN1CC[NH+](C/C=C/c3ccccc3)CC1)OCO2 ZINC000004698826 570837096 /nfs/dbraw/zinc/83/70/96/570837096.db2.gz WYZVGISWGRQHQB-QPJJXVBHSA-N 1 1 381.432 3.155 50 5 GGBAMO CC[N@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(OC)c([N+](=O)[O-])c2)N3)C1 ZINC000004556148 204053473 /nfs/dbraw/zinc/05/34/73/204053473.db2.gz IADGZEUTZGZRPG-MRXNPFEDSA-N 1 1 388.449 3.472 50 5 GGBAMO C[NH+]1CCN(c2nc3ccc(OC(=O)c4cccc([N+](=O)[O-])c4)cc3s2)CC1 ZINC000007512533 570863094 /nfs/dbraw/zinc/86/30/94/570863094.db2.gz RCRTZIIFDGZVRU-UHFFFAOYSA-N 1 1 398.444 3.176 50 5 GGBAMO CCO[C@@H](O)[C@H]1[NH2+][C@@H](c2ccc(Cl)cc2)[C@@H]([N+](=O)[O-])[C@@H]1c1ccccc1 ZINC000019871511 1399339212 /nfs/dbraw/zinc/33/92/12/1399339212.db2.gz RTTHNEXNTOBPTG-HVMFNXBNSA-N 1 1 376.840 3.137 50 5 GGBAMO CCn1c2ccccc2c(N2CC[NH+](Cc3ccccc3)CC2)c([N+](=O)[O-])c1=O ZINC000019956573 1399339848 /nfs/dbraw/zinc/33/98/48/1399339848.db2.gz IMUKJUOAEHQBBF-UHFFFAOYSA-N 1 1 392.459 3.252 50 5 GGBAMO Cc1ccc2c(c1)[C@@H]1C[N@@H+](C)CC[C@H]1N2C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000022016065 1399431562 /nfs/dbraw/zinc/43/15/62/1399431562.db2.gz ZAILWGBGUHETBX-PKOBYXMFSA-N 1 1 396.403 3.260 50 5 GGBAMO CN(C)C(=C1c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-])[NH+](C)C ZINC000095682014 1410315994 /nfs/dbraw/zinc/31/59/94/1410315994.db2.gz GXTFCOHYCWLJQH-UHFFFAOYSA-N 1 1 399.363 3.232 50 5 GGBAMO CN(C)/C(=C1/c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-])[NH+](C)C ZINC000095682014 1410316002 /nfs/dbraw/zinc/31/60/02/1410316002.db2.gz GXTFCOHYCWLJQH-UHFFFAOYSA-N 1 1 399.363 3.232 50 5 GGBAMO CN(C)/C(=C1\c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-])[NH+](C)C ZINC000095682014 1410316008 /nfs/dbraw/zinc/31/60/08/1410316008.db2.gz GXTFCOHYCWLJQH-UHFFFAOYSA-N 1 1 399.363 3.232 50 5 GGBAMO O=C(C[NH+]1CCC(c2nc3ccccc3[nH]2)CC1)Nc1ccc([N+](=O)[O-])cc1 ZINC000004315109 208541229 /nfs/dbraw/zinc/54/12/29/208541229.db2.gz DFEJGRFCHDEVSQ-UHFFFAOYSA-N 1 1 379.420 3.289 50 5 GGBAMO CC[NH+]1CCN(c2cc(N3CCc4ccccc4C3)c([N+](=O)[O-])cc2F)CC1 ZINC000004624610 570702373 /nfs/dbraw/zinc/70/23/73/570702373.db2.gz PSWOCJAFXWUZJF-UHFFFAOYSA-N 1 1 384.455 3.439 50 5 GGBAMO O=C([C@H]1CCC[N@H+](Cc2cccc([N+](=O)[O-])c2)C1)N1CCc2ccccc2C1 ZINC000004745123 570958169 /nfs/dbraw/zinc/95/81/69/570958169.db2.gz QKTXRIQXPHODJP-FQEVSTJZSA-N 1 1 379.460 3.392 50 5 GGBAMO O=C([C@H]1CCC[N@H+](Cc2ccc([N+](=O)[O-])cc2)C1)N1CCc2ccccc2C1 ZINC000054991775 1406866772 /nfs/dbraw/zinc/86/67/72/1406866772.db2.gz ASGGCBLDECQSFA-FQEVSTJZSA-N 1 1 379.460 3.392 50 5 GGBAMO Cc1ccc2c(c1)[C@H]1C[N@@H+](C)CC[C@H]1N2C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000248098429 1433769755 /nfs/dbraw/zinc/76/97/55/1433769755.db2.gz ZAILWGBGUHETBX-IEBWSBKVSA-N 1 1 396.403 3.260 50 5 GGBAMO CN(C[C@@H]1CCC[N@H+]2CCCC[C@@H]12)C(=O)Cn1ccc2c1cccc2[N+](=O)[O-] ZINC000409414773 529949797 /nfs/dbraw/zinc/94/97/97/529949797.db2.gz ODSBWDUDWOIGJG-WMZOPIPTSA-N 1 1 384.480 3.272 50 5 GGBAMO CN(C[C@H]1CCC[N@H+]2CCCC[C@H]12)C(=O)Cn1ccc2c1cccc2[N+](=O)[O-] ZINC000409414772 529966812 /nfs/dbraw/zinc/96/68/12/529966812.db2.gz ODSBWDUDWOIGJG-SJLPKXTDSA-N 1 1 384.480 3.272 50 5 GGBAMO CCO[C@H](O)[C@H]1[NH2+][C@@H](c2ccc(Cl)cc2)[C@@H]([N+](=O)[O-])[C@@H]1c1ccccc1 ZINC000013554844 210067356 /nfs/dbraw/zinc/06/73/56/210067356.db2.gz RTTHNEXNTOBPTG-BCYZHJNNSA-N 1 1 376.840 3.137 50 5 GGBAMO CN(C[C@@H]1CCC[N@H+]2CCCC[C@H]12)C(=O)Cn1ccc2c1cccc2[N+](=O)[O-] ZINC000253411076 209219896 /nfs/dbraw/zinc/21/98/96/209219896.db2.gz ODSBWDUDWOIGJG-FUHWJXTLSA-N 1 1 384.480 3.272 50 5 biogenic GGBAMO COc1ccc(C(=O)N2c3ccc(C)cc3[C@@H]3C[N@H+](C)CC[C@@H]32)cc1[N+](=O)[O-] ZINC000006054887 570229862 /nfs/dbraw/zinc/22/98/62/570229862.db2.gz SIXSDQDRYMKEPA-WMZOPIPTSA-N 1 1 381.432 3.360 50 5 GGBAMO COc1cc(CN2CC[NH+](Cc3ccc(C)cc3)CC2)c([N+](=O)[O-])cc1OC ZINC000000865136 212192078 /nfs/dbraw/zinc/19/20/78/212192078.db2.gz JZRHAPUVZGGWOG-UHFFFAOYSA-N 1 1 385.464 3.238 50 5 GGBAMO CC[NH+]1CCN(c2c3ccccc3n(-c3ccccc3)c(=O)c2[N+](=O)[O-])CC1 ZINC000009328451 212181689 /nfs/dbraw/zinc/18/16/89/212181689.db2.gz KYUOAQLKBOGOTO-UHFFFAOYSA-N 1 1 378.432 3.041 50 5 GGBAMO CC[NH+]1CCN(c2c(Cl)cccc2NC(=O)c2ccc([N+](=O)[O-])o2)CC1 ZINC000005027970 570398921 /nfs/dbraw/zinc/39/89/21/570398921.db2.gz KWFBVEATMWFFBA-UHFFFAOYSA-N 1 1 378.816 3.235 50 5 GGBAMO O=C(C[NH+]1CCC(c2nc3ccccc3[nH]2)CC1)Nc1cccc([N+](=O)[O-])c1 ZINC000004315108 1398391844 /nfs/dbraw/zinc/39/18/44/1398391844.db2.gz OLCUKYIRSDRELH-UHFFFAOYSA-N 1 1 379.420 3.289 50 5 GGBAMO O=[N+]([O-])c1ccc(-c2nc3ccccc3c(NCCC[NH+]3CCOCC3)n2)cc1 ZINC000019792021 1399338772 /nfs/dbraw/zinc/33/87/72/1399338772.db2.gz YUDZVOROVVLHTO-UHFFFAOYSA-N 1 1 393.447 3.339 50 5 GGBAMO