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(c1cccs1)[C@H](OC1=CC(=O)C=CC1=NNc1ccc(S(=O)(=O)[O-])cc1)c1cccs1 ZINC001229414368 1072915433 /nfs/dbraw/zinc/91/54/33/1072915433.db2.gz MPZGBHGKXJSFRT-VNRABVQOSA-N -1 0 500.579 6.180 20 10 KKCDRM O=C1C=C(S(=O)(=O)[O-])c2ccccc2C1=NNc1ccc2ccccc2c1O[C@@H]1CCn2ccnc21 ZINC001231243099 1072917274 /nfs/dbraw/zinc/91/72/74/1072917274.db2.gz QORPIGZYAAHFHT-SPMBKGGMSA-N -1 0 500.536 6.081 20 10 KKCDRM CCC[C@H]1CC[C@H]([C@H]2CC[C@H](OC3=CC(=O)C=CC3=NNc3ccc(S(=O)(=O)[O-])cc3)CC2)CC1 ZINC001229414784 1072916114 /nfs/dbraw/zinc/91/61/14/1072916114.db2.gz SQEWXEGCFFXQTG-OMJDQJCOSA-N -1 0 500.661 7.598 20 10 KKCDRM CC(C)Oc1cc(COC2=CC(=O)C=CC2=NNc2ccc(S(=O)(=O)[O-])cc2)cc(OC(C)C)c1 ZINC001229419008 1072916268 /nfs/dbraw/zinc/91/62/68/1072916268.db2.gz ZVBOFQIFIRPUQI-CYYJNZCTSA-N -1 0 500.573 6.208 20 10 KKCDRM C[C@@H](Oc1cc(S(=O)(=O)[O-])c2ccccc2c1N=Nc1c(O)ccc2ccccc21)c1ncccn1 ZINC001229451013 1072916042 /nfs/dbraw/zinc/91/60/42/1072916042.db2.gz QTQDNOSDMBTRIX-VLLOUWKNSA-N -1 0 500.536 6.291 20 10 KKCDRM C[C@H](Oc1c(O)c(S(=O)(=O)[O-])cc2c1C(=O)c1ccccc1C2=O)c1ccc(-c2ccccc2)cc1 ZINC001227511624 1072915635 /nfs/dbraw/zinc/91/56/35/1072915635.db2.gz RAGXMMDSCWYNET-INIZCTEOSA-N -1 0 500.528 5.221 20 10 KKCDRM O=C(c1ccsc1)[C@H](OC1=CC(=O)C=CC1=NNc1ccc(S(=O)(=O)[O-])cc1)c1ccsc1 ZINC001229418083 1072916173 /nfs/dbraw/zinc/91/61/73/1072916173.db2.gz VAOIJPNCEYUTMZ-VNRABVQOSA-N -1 0 500.579 6.180 20 10 KKCDRM C[C@@H](Oc1c(NN=C2C(=O)C=C(S(=O)(=O)[O-])c3ccccc32)ccc2ccccc21)c1cnccn1 ZINC001231241535 1072917200 /nfs/dbraw/zinc/91/72/00/1072917200.db2.gz JCWKAUJVCKKAEV-VLLOUWKNSA-N -1 0 500.536 6.291 20 10 KKCDRM Cc1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1S(=O)(=O)[N-]c1nc(-c2ccncc2)cs1 ZINC001259555458 1072918563 /nfs/dbraw/zinc/91/85/63/1072918563.db2.gz CCYDQOQPDSWOEW-UHFFFAOYSA-N -1 0 500.005 5.612 20 10 KKCDRM O=C1C=CC(=NNc2ccc(S(=O)(=O)[O-])cc2)C(O/C(=C\[C@@H](O)C(F)(F)F)c2cccs2)=C1 ZINC001229416841 1072916217 /nfs/dbraw/zinc/91/62/17/1072916217.db2.gz OPEXWQKKKHUQIO-YMGGXTEHSA-N -1 0 500.476 5.459 20 10 KKCDRM O=S(=O)([O-])c1cc(O[C@@H]2CCn3ccnc32)c(N=Nc2c(O)ccc3ccccc32)c2ccccc21 ZINC001229451551 1072916277 /nfs/dbraw/zinc/91/62/77/1072916277.db2.gz VRTBASAJEZXRRX-PNCZSKEESA-N -1 0 500.536 6.081 20 10 KKCDRM O=C1C=C(S(=O)(=O)[O-])c2ccccc2C1=NNc1ccc2ccccc2c1O[C@H]1CCn2ccnc21 ZINC001231243100 1072917322 /nfs/dbraw/zinc/91/73/22/1072917322.db2.gz QORPIGZYAAHFHT-VHDCPZOCSA-N -1 0 500.536 6.081 20 10 KKCDRM O=C(c1cccs1)[C@@H](OC1=CC(=O)C=CC1=NNc1ccc(S(=O)(=O)[O-])cc1)c1cccs1 ZINC001229414367 1072915624 /nfs/dbraw/zinc/91/56/24/1072915624.db2.gz MPZGBHGKXJSFRT-KXZZPGAFSA-N -1 0 500.579 6.180 20 10 KKCDRM C[C@H](Oc1c(NN=C2C(=O)C=C(S(=O)(=O)[O-])c3ccccc32)ccc2ccccc21)c1cncnc1 ZINC001231241480 1072917237 /nfs/dbraw/zinc/91/72/37/1072917237.db2.gz ILXXHECGIRUBLD-OOEOAJENSA-N -1 0 500.536 6.291 20 10 KKCDRM C[C@@H](Oc1c(O)c(S(=O)(=O)[O-])cc2c1C(=O)c1ccccc1C2=O)c1ccc(-c2ccccc2)cc1 ZINC001227511628 1072915496 /nfs/dbraw/zinc/91/54/96/1072915496.db2.gz RAGXMMDSCWYNET-MRXNPFEDSA-N -1 0 500.528 5.221 20 10 KKCDRM C[C@@H](Oc1cc(S(=O)(=O)[O-])c2ccccc2c1N=Nc1c(O)ccc2ccccc21)c1cncnc1 ZINC001229452050 1072916209 /nfs/dbraw/zinc/91/62/09/1072916209.db2.gz YKTLICKGGZLWBO-VLLOUWKNSA-N -1 0 500.536 6.291 20 10 KKCDRM O=C1C=CC(=NNc2ccc(S(=O)(=O)[O-])cc2)C(O/C(=C\[C@H](O)C(F)(F)F)c2cccs2)=C1 ZINC001229416838 1072916242 /nfs/dbraw/zinc/91/62/42/1072916242.db2.gz OPEXWQKKKHUQIO-QEUXAXPMSA-N -1 0 500.476 5.459 20 10 KKCDRM C[C@@H](Oc1c(NN=C2C(=O)C=C(S(=O)(=O)[O-])c3ccccc32)ccc2ccccc21)c1ncccn1 ZINC001231241617 1072917223 /nfs/dbraw/zinc/91/72/23/1072917223.db2.gz JUKOCILPTHMGQF-VLLOUWKNSA-N -1 0 500.536 6.291 20 10 KKCDRM C[C@H](Oc1c(NN=C2C(=O)C=C(S(=O)(=O)[O-])c3ccccc32)ccc2ccccc21)c1ncccn1 ZINC001231241608 1072917342 /nfs/dbraw/zinc/91/73/42/1072917342.db2.gz JUKOCILPTHMGQF-OOEOAJENSA-N -1 0 500.536 6.291 20 10 KKCDRM O=C(c1ccsc1)[C@@H](OC1=CC(=O)C=CC1=NNc1ccc(S(=O)(=O)[O-])cc1)c1ccsc1 ZINC001229418081 1072916200 /nfs/dbraw/zinc/91/62/00/1072916200.db2.gz VAOIJPNCEYUTMZ-KXZZPGAFSA-N -1 0 500.579 6.180 20 10 KKCDRM C[C@H](Oc1cc(S(=O)(=O)[O-])c2ccccc2c1N=Nc1c(O)ccc2ccccc21)c1cncnc1 ZINC001229452049 1072916228 /nfs/dbraw/zinc/91/62/28/1072916228.db2.gz YKTLICKGGZLWBO-OOEOAJENSA-N -1 0 500.536 6.291 20 10 KKCDRM C[C@H](Oc1cc(S(=O)(=O)[O-])c2ccccc2c1N=Nc1c(O)ccc2ccccc21)c1ncccn1 ZINC001229451012 1072916236 /nfs/dbraw/zinc/91/62/36/1072916236.db2.gz QTQDNOSDMBTRIX-OOEOAJENSA-N -1 0 500.536 6.291 20 10 KKCDRM C[C@@H](Oc1cc(S(=O)(=O)[O-])c2ccccc2c1N=Nc1c(O)ccc2ccccc21)c1cnccn1 ZINC001229452116 1072916259 /nfs/dbraw/zinc/91/62/59/1072916259.db2.gz ZJCSRBDKCWMZRS-VLLOUWKNSA-N -1 0 500.536 6.291 20 10 KKCDRM C[C@H](Oc1cc(S(=O)(=O)[O-])c2ccccc2c1N=Nc1c(O)ccc2ccccc21)c1cnccn1 ZINC001229452114 1072916100 /nfs/dbraw/zinc/91/61/00/1072916100.db2.gz ZJCSRBDKCWMZRS-OOEOAJENSA-N -1 0 500.536 6.291 20 10 KKCDRM O=S(=O)([O-])c1cc(O[C@H]2CCn3ccnc32)c(N=Nc2c(O)ccc3ccccc32)c2ccccc21 ZINC001229451550 1072916132 /nfs/dbraw/zinc/91/61/32/1072916132.db2.gz VRTBASAJEZXRRX-GHFCYRQVSA-N -1 0 500.536 6.081 20 10 KKCDRM C[C@@H](Oc1c(NN=C2C(=O)C=C(S(=O)(=O)[O-])c3ccccc32)ccc2ccccc21)c1cncnc1 ZINC001231241486 1072917376 /nfs/dbraw/zinc/91/73/76/1072917376.db2.gz ILXXHECGIRUBLD-VLLOUWKNSA-N -1 0 500.536 6.291 20 10 KKCDRM C[C@H](Oc1c(NN=C2C(=O)C=C(S(=O)(=O)[O-])c3ccccc32)ccc2ccccc21)c1cnccn1 ZINC001231241533 1072917329 /nfs/dbraw/zinc/91/73/29/1072917329.db2.gz JCWKAUJVCKKAEV-OOEOAJENSA-N -1 0 500.536 6.291 20 10 KKCDRM