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(=O)[O-])cc1-c1ccc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)o1 ZINC000014010866 558613343 /nfs/dbraw/zinc/61/33/43/558613343.db2.gz HVLMQQSNZPCMEK-LICLKQGHSA-N -2 0 420.377 4.049 50 10 HICARL O=C([O-])c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)c2ccccc2)cc1 ZINC000014066499 559147668 /nfs/dbraw/zinc/14/76/68/559147668.db2.gz IQJAJIXIHVZGRC-UHFFFAOYSA-N -2 0 415.854 4.070 50 10 HICARL Cc1cccc(N2[N-]C(=O)/C(=C\c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)C2=O)c1 ZINC000033334338 559063476 /nfs/dbraw/zinc/06/34/76/559063476.db2.gz NKWHHMDBDZPZNO-GZTJUZNOSA-N -2 0 422.824 4.068 50 10 HICARL Cc1ccc(N2[N-]C(=O)/C(=C/c3ccc(-c4ccc(C(=O)[O-])cc4)o3)C2=O)cc1Cl ZINC000032099638 524987689 /nfs/dbraw/zinc/98/76/89/524987689.db2.gz HDONSEHMFXYSQD-BOPFTXTBSA-N -2 0 422.824 4.068 50 10 HICARL CC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)/C1=C\c1ccc(-c2cccc(C(=O)[O-])c2)o1 ZINC000008781424 558264816 /nfs/dbraw/zinc/26/48/16/558264816.db2.gz LAUFQPSPFIPOLW-UNOMPAQXSA-N -2 0 416.389 4.149 50 10 HICARL Cc1ccc(N2[N-]C(=O)/C(=C\c3ccc(-c4ccccc4C(=O)[O-])o3)C2=O)cc1Cl ZINC000098086380 559064832 /nfs/dbraw/zinc/06/48/32/559064832.db2.gz CQFWVVUMYIODDB-GZTJUZNOSA-N -2 0 422.824 4.068 50 10 HICARL CC[C@@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)[O-])cc3)C2=O)cc1 ZINC000020191143 522426076 /nfs/dbraw/zinc/42/60/76/522426076.db2.gz YXYKHKCYNSEDDW-VCRXTVNUSA-N -2 0 422.437 4.170 50 10 HICARL O=C([O-])c1ccc(-c2ccc(C=C3C(=O)[N-]C(=S)N(c4ccccc4)C3=O)o2)cc1 ZINC000013810533 558884344 /nfs/dbraw/zinc/88/43/44/558884344.db2.gz KQAPQIJWYLDIHY-SFQUDFHCSA-N -2 0 418.430 4.316 50 10 HICARL CC1=NN(c2cccc(C(=O)[O-])c2)C(=O)/C1=C\c1ccc(-c2cccc(C(=O)[O-])c2)o1 ZINC000027527773 569364122 /nfs/dbraw/zinc/36/41/22/569364122.db2.gz HAAVQKMLBJZFQN-UNOMPAQXSA-N -2 0 416.389 4.149 50 10 HICARL Cc1cccc(N2[N-]C(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)C2=O)c1 ZINC000008439124 557789404 /nfs/dbraw/zinc/78/94/04/557789404.db2.gz NKWHHMDBDZPZNO-BOPFTXTBSA-N -2 0 422.824 4.068 50 10 HICARL O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Cl)c([O-])c(Cl)c1 ZINC000015722412 560856003 /nfs/dbraw/zinc/85/60/03/560856003.db2.gz VFTYGISDUVOMLP-VZUCSPMQSA-N -2 0 411.628 4.019 50 10 HICARL O=C1[N-]C(=O)N(c2ccc(Cl)cc2Cl)C(=O)C1=Cc1ccc([O-])c([N+](=O)[O-])c1 ZINC000016182821 560859350 /nfs/dbraw/zinc/85/93/50/560859350.db2.gz KIQHFPAWMHIIRM-BJMVGYQFSA-N -2 0 422.180 4.114 50 10 HICARL CC[C@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)[O-])cc3)C2=O)cc1 ZINC000020191145 568593341 /nfs/dbraw/zinc/59/33/41/568593341.db2.gz YXYKHKCYNSEDDW-YQNUULROSA-N -2 0 422.437 4.170 50 10 HICARL Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4cccc(C(=O)[O-])c4)o3)C2=O)c1 ZINC000013940279 558604215 /nfs/dbraw/zinc/60/42/15/558604215.db2.gz IQIAFUDQUURHPK-LDADJPATSA-N -2 0 416.389 4.460 50 10 HICARL CC1=NN(c2cccc(C(=O)[O-])c2)C(=O)/C1=C\c1ccc(-c2ccccc2C(=O)[O-])o1 ZINC000022238474 558779162 /nfs/dbraw/zinc/77/91/62/558779162.db2.gz PXALIRMCEIDKBV-UNOMPAQXSA-N -2 0 416.389 4.149 50 10 HICARL Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4cccc(C(=O)[O-])c4)o3)C2=O)c1 ZINC000015722649 560855985 /nfs/dbraw/zinc/85/59/85/560855985.db2.gz IQIAFUDQUURHPK-PDGQHHTCSA-N -2 0 416.389 4.460 50 10 HICARL O=C([O-])c1ccccc1-c1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)o1 ZINC000033343263 559064962 /nfs/dbraw/zinc/06/49/62/559064962.db2.gz LNNYRNULVXUFFX-BOPFTXTBSA-N -2 0 420.352 4.291 50 10 HICARL O=C([O-])c1cccc(-c2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)o2)c1 ZINC000013689175 558571642 /nfs/dbraw/zinc/57/16/42/558571642.db2.gz ZJHVSHZYWKSNTO-BOPFTXTBSA-N -2 0 420.352 4.291 50 10 HICARL O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2cc(Br)c([O-])c3ccccc23)c1 ZINC000008716730 571105470 /nfs/dbraw/zinc/10/54/70/571105470.db2.gz NWZHTFYMSVYRIE-UHFFFAOYSA-N -2 0 423.244 4.017 50 10 HICARL Cc1cc(C)c(-c2csc([N-]S(=O)(=O)c3cccc(C(=O)[O-])c3)n2)c(C)c1 ZINC000012521418 568841886 /nfs/dbraw/zinc/84/18/86/568841886.db2.gz UKKXQGJUKFWFQR-UHFFFAOYSA-N -2 0 402.497 4.234 50 10 HICARL COc1ccccc1N=Nc1c(C)[n-]n(-c2cc(S(=O)(=O)[O-])ccc2Cl)c1=O ZINC000254501300 569013416 /nfs/dbraw/zinc/01/34/16/569013416.db2.gz NXGHAYHVIAMUBQ-UHFFFAOYSA-N -2 0 422.850 4.210 50 10 HICARL O=C([O-])c1ccc(-c2ccc(C=C3C(=O)[N-]C(=O)N(c4ccccc4)C3=O)o2)cc1 ZINC000020058119 558329005 /nfs/dbraw/zinc/32/90/05/558329005.db2.gz YPWOJXFVKQGGKM-ATVHPVEESA-N -2 0 402.362 4.152 50 10 HICARL Cc1ccc(N2[N-]C(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)C2=O)cc1 ZINC000008853704 571127567 /nfs/dbraw/zinc/12/75/67/571127567.db2.gz OAASFLBFRZAVEU-BOPFTXTBSA-N -2 0 422.824 4.068 50 10 HICARL CC1=NN(c2cccc(C(=O)[O-])c2)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)[O-])cc2)o1 ZINC000027548730 569372577 /nfs/dbraw/zinc/37/25/77/569372577.db2.gz QHCJFJHHCIHULO-UNOMPAQXSA-N -2 0 416.389 4.149 50 10 HICARL Cc1ccc(N2[N-]C(=O)/C(=C/c3ccc(-c4cccc(C(=O)[O-])c4)o3)C2=O)cc1Cl ZINC000032099470 524987852 /nfs/dbraw/zinc/98/78/52/524987852.db2.gz ODRVVTPVUJCXOE-BOPFTXTBSA-N -2 0 422.824 4.068 50 10 HICARL CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1 ZINC000009010376 557818893 /nfs/dbraw/zinc/81/88/93/557818893.db2.gz YZSJTQUARCRXAF-UNOMPAQXSA-N -2 0 416.389 4.149 50 10 HICARL Cc1cc(C)c(-c2csc([N-]S(=O)(=O)c3cccc(C(=O)[O-])c3)n2)cc1C ZINC000012526242 568843040 /nfs/dbraw/zinc/84/30/40/568843040.db2.gz ZJKPFPVEKMOPLH-UHFFFAOYSA-N -2 0 402.497 4.234 50 10 HICARL Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc(C(=O)[O-])cc4)o3)C2=O)cc1 ZINC000008739133 132332869 /nfs/dbraw/zinc/33/28/69/132332869.db2.gz LCZPBRWBBAGASA-LDADJPATSA-N -2 0 416.389 4.460 50 10 HICARL Cc1[n-]n(-c2ccccc2)c(=O)c1NN=C1C(=O)C=C(S(=O)(=O)[O-])c2ccccc21 ZINC000003848516 557500565 /nfs/dbraw/zinc/50/05/65/557500565.db2.gz MEMAKMVPPFASSB-QURGRASLSA-N -2 0 424.438 4.407 50 10 HICARL CC(=Cc1ccccc1)C=C1SC(Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)=NC1=O ZINC000016928445 558809373 /nfs/dbraw/zinc/80/93/73/558809373.db2.gz BRCSDPMQFDWCHQ-QWWHEIEGSA-N -2 0 408.435 4.112 50 10 HICARL O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cc(Cl)c([O-])c(Cl)c1 ZINC000009311330 132338477 /nfs/dbraw/zinc/33/84/77/132338477.db2.gz VFTYGISDUVOMLP-WZUFQYTHSA-N -2 0 411.628 4.019 50 10 HICARL