smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(c1ccc2c(c1)OCO2)[C@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000035165694 569677103 /nfs/dbraw/zinc/67/71/03/569677103.db2.gz DNHIPCVCHGGQRF-VGSCBBJJSA-N 1 1 497.507 4.232 40 5 JIBBMO O=C(c1ccc2c(c1)OCO2)[C@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000035165694 569677105 /nfs/dbraw/zinc/67/71/05/569677105.db2.gz DNHIPCVCHGGQRF-VGSCBBJJSA-N 1 1 497.507 4.232 40 5 JIBBMO Cc1cc([N+](=O)[O-])ccc1NC(=O)C[N@H+]1[C@@H]2CC[C@H]1CC(NC(=O)NC13CC4CC(CC(C4)C1)C3)C2 ZINC000012644020 195072997 /nfs/dbraw/zinc/07/29/97/195072997.db2.gz MGRGFFNQRQXCDH-YWWLJZBMSA-N 1 1 495.624 4.105 40 5 JIBBMO Cc1cc([N+](=O)[O-])ccc1NC(=O)C[N@@H+]1[C@@H]2CC[C@H]1CC(NC(=O)NC13CC4CC(CC(C4)C1)C3)C2 ZINC000012644020 195072999 /nfs/dbraw/zinc/07/29/99/195072999.db2.gz MGRGFFNQRQXCDH-YWWLJZBMSA-N 1 1 495.624 4.105 40 5 JIBBMO CC[NH+]1CCN(c2cc(NC(=O)c3ccc(Br)cc3)c(Cl)cc2[N+](=O)[O-])CC1 ZINC000072229364 569700672 /nfs/dbraw/zinc/70/06/72/569700672.db2.gz MRMISYZTHIYQCT-UHFFFAOYSA-N 1 1 467.751 4.405 40 5 JIBBMO C[NH+]1CCN(c2cc(NC(=O)c3ccc(Br)cc3)c(Cl)cc2[N+](=O)[O-])CC1 ZINC000072229363 569700632 /nfs/dbraw/zinc/70/06/32/569700632.db2.gz HFZMWOWGFTUVSL-UHFFFAOYSA-N 1 1 453.724 4.015 40 5 JIBBMO O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccccc12 ZINC000017112510 556217688 /nfs/dbraw/zinc/21/76/88/556217688.db2.gz DNHIPCVCHGGQRF-WWZJJOFDSA-N 1 1 497.507 4.232 40 5 JIBBMO O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccccc12 ZINC000017112510 556217690 /nfs/dbraw/zinc/21/76/90/556217690.db2.gz DNHIPCVCHGGQRF-WWZJJOFDSA-N 1 1 497.507 4.232 40 5 JIBBMO C[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2Cl)CC1 ZINC000008898201 554788669 /nfs/dbraw/zinc/78/86/69/554788669.db2.gz ROMJLDSCTJWKLT-UHFFFAOYSA-N 1 1 499.980 4.387 40 5 JIBBMO C[C@H]1CCC[N@@H+](CCOc2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCOCC3)cc2)C1 ZINC000225563737 570005934 /nfs/dbraw/zinc/00/59/34/570005934.db2.gz FBSURKZAVVNHMP-FQEVSTJZSA-N 1 1 467.566 4.392 40 5 JIBBMO CC[NH+]1CCN(c2ccc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)cc2Cl)CC1 ZINC000008832665 554727630 /nfs/dbraw/zinc/72/76/30/554727630.db2.gz ZVIRZBPSWCELFZ-UHFFFAOYSA-N 1 1 457.962 4.243 40 5 JIBBMO C[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)cc2Cl)CC1 ZINC000014277232 555785458 /nfs/dbraw/zinc/78/54/58/555785458.db2.gz IXOHMYJJKYJNHO-UHFFFAOYSA-N 1 1 499.980 4.387 40 5 JIBBMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1)c1ccccc1[N+](=O)[O-] ZINC000059559098 569606690 /nfs/dbraw/zinc/60/66/90/569606690.db2.gz QBFZFWZXGDBKMH-UHFFFAOYSA-N 1 1 493.564 4.183 40 5 JIBBMO CC[NH+]1CCN(c2cc(NC(=O)c3ccccc3Br)c(Cl)cc2[N+](=O)[O-])CC1 ZINC000072229233 569700628 /nfs/dbraw/zinc/70/06/28/569700628.db2.gz BNHIHUHGINYYNJ-UHFFFAOYSA-N 1 1 467.751 4.405 40 5 JIBBMO CC[NH+]1CCN(c2cc(NC(=O)c3cccc(Br)c3)c(Cl)cc2[N+](=O)[O-])CC1 ZINC000072229295 569700670 /nfs/dbraw/zinc/70/06/70/569700670.db2.gz XMASHWAULSYWGJ-UHFFFAOYSA-N 1 1 467.751 4.405 40 5 JIBBMO O=C(c1ccc2c(c1)OCO2)[C@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccccc12 ZINC000036089844 526729167 /nfs/dbraw/zinc/72/91/67/526729167.db2.gz DNHIPCVCHGGQRF-KYMCINELSA-N 1 1 497.507 4.232 40 5 JIBBMO O=C(c1ccc2c(c1)OCO2)[C@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccccc12 ZINC000036089844 526729173 /nfs/dbraw/zinc/72/91/73/526729173.db2.gz DNHIPCVCHGGQRF-KYMCINELSA-N 1 1 497.507 4.232 40 5 JIBBMO O=C(C[NH+]1CCC(NC(=O)c2ccc([N+](=O)[O-])cc2)CC1)N(c1ccccc1)c1ccccc1 ZINC000013150633 555355985 /nfs/dbraw/zinc/35/59/85/555355985.db2.gz LGDQSBQAGGKOEH-UHFFFAOYSA-N 1 1 458.518 4.154 40 5 JIBBMO COC(=O)c1c(C)nc(C)c(C(=O)O[C@H]2CC[N@@H+](Cc3ccccc3)C2)c1-c1cccc([N+](=O)[O-])c1 ZINC000077286576 569705514 /nfs/dbraw/zinc/70/55/14/569705514.db2.gz DFWOMDUVXAUTRY-QFIPXVFZSA-N 1 1 489.528 4.492 40 5 in-vitro JIBBMO O=C(NCc1cccc(C[NH+]2CCOCC2)c1)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000224707093 569954357 /nfs/dbraw/zinc/95/43/57/569954357.db2.gz LWJODRDTUFLBTA-NLRVBDNBSA-N 1 1 457.530 4.284 40 5 JIBBMO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](C(=O)C(C)(C)C)[N@H+]1C=Cc3ccccc3[C@@H]21 ZINC000034847946 569667060 /nfs/dbraw/zinc/66/70/60/569667060.db2.gz FHPNSECRCBHIPP-CZYKHXBRSA-N 1 1 459.502 4.034 40 5 JIBBMO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](C(=O)C(C)(C)C)[N@@H+]1C=Cc3ccccc3[C@@H]21 ZINC000034847946 569667062 /nfs/dbraw/zinc/66/70/62/569667062.db2.gz FHPNSECRCBHIPP-CZYKHXBRSA-N 1 1 459.502 4.034 40 5 JIBBMO C[NH+]1CCN(c2cc(NC(=O)c3ccccc3Br)c(Cl)cc2[N+](=O)[O-])CC1 ZINC000072229232 569700663 /nfs/dbraw/zinc/70/06/63/569700663.db2.gz KPEKLVOKGGKNDV-UHFFFAOYSA-N 1 1 453.724 4.015 40 5 JIBBMO [NH2+]=C(Nc1ncccc1[N+](=O)[O-])N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000225246096 569985353 /nfs/dbraw/zinc/98/53/53/569985353.db2.gz ACOSDTFDFMUYCP-UHFFFAOYSA-N 1 1 452.465 4.022 40 5 JIBBMO O=C(Nc1ccc(OCCC[NH+]2CCOCC2)cc1)C1(c2ccc([N+](=O)[O-])cc2)CCCC1 ZINC000225507111 570000872 /nfs/dbraw/zinc/00/08/72/570000872.db2.gz NCWDCYYTJWGBOK-UHFFFAOYSA-N 1 1 453.539 4.146 40 5 JIBBMO O=C(NCc1ccc(C[NH+]2CCOCC2)cc1)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000224541403 569947736 /nfs/dbraw/zinc/94/77/36/569947736.db2.gz QKLYPBCFYMPTJV-NLRVBDNBSA-N 1 1 457.530 4.284 40 5 JIBBMO COC(=O)c1c(C)nc(C)c(C(=O)OCC[N@@H+](C)Cc2ccccc2)c1-c1cccc([N+](=O)[O-])c1 ZINC000022055545 555866962 /nfs/dbraw/zinc/86/69/62/555866962.db2.gz GROZWIBBDLLXKU-UHFFFAOYSA-N 1 1 477.517 4.349 40 5 in-vitro JIBBMO C[C@@H]1CCC[N@@H+](CCOc2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCOCC3)cc2)C1 ZINC000225563704 570005950 /nfs/dbraw/zinc/00/59/50/570005950.db2.gz FBSURKZAVVNHMP-HXUWFJFHSA-N 1 1 467.566 4.392 40 5 JIBBMO O=C(N[C@@H](OC[C@H]1CCC[N@H+]2CCCC[C@H]12)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 ZINC000002129601 554059620 /nfs/dbraw/zinc/05/96/20/554059620.db2.gz CYCWZGBHULTEAA-KYJSFNMBSA-N 1 1 464.777 4.302 40 5 JIBBMO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1c3ccccc3C=C[N@@H+]1[C@@H]2C(=O)C(C)(C)C ZINC000008994429 554854321 /nfs/dbraw/zinc/85/43/21/554854321.db2.gz FHPNSECRCBHIPP-YSFYHYPLSA-N 1 1 459.502 4.034 40 5 JIBBMO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1c3ccccc3C=C[N@H+]1[C@@H]2C(=O)C(C)(C)C ZINC000008994429 554854323 /nfs/dbraw/zinc/85/43/23/554854323.db2.gz FHPNSECRCBHIPP-YSFYHYPLSA-N 1 1 459.502 4.034 40 5 JIBBMO O=C(NC(=S)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000059559100 569606716 /nfs/dbraw/zinc/60/67/16/569606716.db2.gz BUJDOBRTMHXVOF-UHFFFAOYSA-N 1 1 493.564 4.183 40 5 JIBBMO C[NH+]1CCN(c2cc(NC(=O)c3cccc(Br)c3)c(Cl)cc2[N+](=O)[O-])CC1 ZINC000072229294 569700609 /nfs/dbraw/zinc/70/06/09/569700609.db2.gz GEKHRPKMBIBBCZ-UHFFFAOYSA-N 1 1 453.724 4.015 40 5 JIBBMO