smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCN1C(=O)C(=CNNc2ccc(S(=O)(=O)[N-]c3ccccn3)cn2)C(=O)[N-]C1=S ZINC000914870052 1068096597 /nfs/dbraw/zinc/09/65/97/1068096597.db2.gz ZXSZKMXEJGIGBA-ACCUITESSA-N -2 3 477.528 -0.033 20 10 JBCDHL COCCN1C(=O)C(=CNNc2ccc(S(=O)(=O)[N-]c3ccccn3)cn2)C(=O)[N-]C1=S ZINC000914870053 1068096449 /nfs/dbraw/zinc/09/64/49/1068096449.db2.gz ZXSZKMXEJGIGBA-QBFSEMIESA-N -2 3 477.528 -0.033 20 10 JBCDHL CC(=O)N1CC(=O)NC[C@]12CCN(C(=O)[C@H]1CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c31)C2 ZINC001185546549 1068796848 /nfs/dbraw/zinc/79/68/48/1068796848.db2.gz CLOJSYBXDMASII-MGUXCZDKSA-N -2 3 471.422 -0.471 20 10 JBCDHL CC(=O)N1CC(=O)NC[C@@]12CCN(C(=O)[C@H]1CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c31)C2 ZINC001185546554 1068796904 /nfs/dbraw/zinc/79/69/04/1068796904.db2.gz CLOJSYBXDMASII-MLMJSJRWSA-N -2 3 471.422 -0.471 20 10 JBCDHL CC(=O)N1CC(=O)NC[C@]12CCN(C(=O)[C@@H]1CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c31)C2 ZINC001185546556 1068796463 /nfs/dbraw/zinc/79/64/63/1068796463.db2.gz CLOJSYBXDMASII-STFLBKPXSA-N -2 3 471.422 -0.471 20 10 JBCDHL CC(=O)N1CC(=O)NC[C@@]12CCN(C(=O)[C@@H]1CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c31)C2 ZINC001185546557 1068796788 /nfs/dbraw/zinc/79/67/88/1068796788.db2.gz CLOJSYBXDMASII-ZQJOYCHOSA-N -2 3 471.422 -0.471 20 10 JBCDHL CC(=O)NCc1nnc2n1CCN(C(=O)[C@@H]1CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c31)C2 ZINC001185546559 1068796939 /nfs/dbraw/zinc/79/69/39/1068796939.db2.gz CNQUNXQMZDDKAW-SECBINFHSA-N -2 3 469.410 -0.150 20 10 JBCDHL CC(=O)NCc1nnc2n1CCN(C(=O)[C@H]1CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c31)C2 ZINC001185546563 1068797374 /nfs/dbraw/zinc/79/73/74/1068797374.db2.gz CNQUNXQMZDDKAW-VIFPVBQESA-N -2 3 469.410 -0.150 20 10 JBCDHL CC(=O)N1CC2(C1)CN(C(=O)[C@H]1CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c31)C[C@H]2C(=O)N(C)C ZINC001185546915 1068797335 /nfs/dbraw/zinc/79/73/35/1068797335.db2.gz FNCFAOVCAOZYAC-AAEUAGOBSA-N -2 3 499.476 -0.025 20 10 JBCDHL CC(=O)N1CC2(C1)CN(C(=O)[C@@H]1CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c31)C[C@@H]2C(=O)N(C)C ZINC001185546920 1068797449 /nfs/dbraw/zinc/79/74/49/1068797449.db2.gz FNCFAOVCAOZYAC-DGCLKSJQSA-N -2 3 499.476 -0.025 20 10 JBCDHL CC(=O)N1CC2(C1)CN(C(=O)[C@H]1CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c31)C[C@@H]2C(=O)N(C)C ZINC001185546922 1068797290 /nfs/dbraw/zinc/79/72/90/1068797290.db2.gz FNCFAOVCAOZYAC-WCQYABFASA-N -2 3 499.476 -0.025 20 10 JBCDHL CC(=O)N1CC2(C1)CN(C(=O)[C@@H]1CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c31)C[C@H]2C(=O)N(C)C ZINC001185546925 1068797321 /nfs/dbraw/zinc/79/73/21/1068797321.db2.gz FNCFAOVCAOZYAC-YPMHNXCESA-N -2 3 499.476 -0.025 20 10 JBCDHL CCOC(=O)C[C@@H]1C(=O)NCCN1C(=O)[C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185547788 1068797252 /nfs/dbraw/zinc/79/72/52/1068797252.db2.gz MEOODTPGTSNXJS-PSASIEDQSA-N -2 3 460.395 -0.140 20 10 JBCDHL CCOC(=O)C[C@H]1C(=O)NCCN1C(=O)[C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185547796 1068797265 /nfs/dbraw/zinc/79/72/65/1068797265.db2.gz MEOODTPGTSNXJS-SCZZXKLOSA-N -2 3 460.395 -0.140 20 10 JBCDHL CCOC(=O)C[C@@H]1C(=O)NCCN1C(=O)[C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185547799 1068797671 /nfs/dbraw/zinc/79/76/71/1068797671.db2.gz MEOODTPGTSNXJS-WCBMZHEXSA-N -2 3 460.395 -0.140 20 10 JBCDHL CCOC(=O)C[C@H]1C(=O)NCCN1C(=O)[C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185547801 1068797352 /nfs/dbraw/zinc/79/73/52/1068797352.db2.gz MEOODTPGTSNXJS-WPRPVWTQSA-N -2 3 460.395 -0.140 20 10 JBCDHL COC(=O)[C@H]1CN(C(=O)[C@H]2CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c32)CCN1C(C)=O ZINC001185549168 1068796149 /nfs/dbraw/zinc/79/61/49/1068796149.db2.gz QMYIGYYDLVLFNL-GXSJLCMTSA-N -2 3 460.395 -0.188 20 10 JBCDHL COC(=O)[C@@H]1CN(C(=O)[C@@H]2CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c32)CCN1C(C)=O ZINC001185549198 1068796072 /nfs/dbraw/zinc/79/60/72/1068796072.db2.gz QMYIGYYDLVLFNL-KOLCDFICSA-N -2 3 460.395 -0.188 20 10 JBCDHL COC(=O)[C@H]1CN(C(=O)[C@@H]2CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c32)CCN1C(C)=O ZINC001185549202 1068796089 /nfs/dbraw/zinc/79/60/89/1068796089.db2.gz QMYIGYYDLVLFNL-MWLCHTKSSA-N -2 3 460.395 -0.188 20 10 JBCDHL COC(=O)[C@@H]1CN(C(=O)[C@H]2CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c32)CCN1C(C)=O ZINC001185549205 1068796108 /nfs/dbraw/zinc/79/61/08/1068796108.db2.gz QMYIGYYDLVLFNL-ONGXEEELSA-N -2 3 460.395 -0.188 20 10 JBCDHL COC(=O)[C@H]1CCS(=O)(=O)C12CN(C(=O)[C@@H]1CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c31)C2 ZINC001185550102 1068795838 /nfs/dbraw/zinc/79/58/38/1068795838.db2.gz ZJVYUPCNXGEWHD-PSASIEDQSA-N -2 3 493.446 -0.232 20 10 JBCDHL COC(=O)[C@@H]1CCS(=O)(=O)C12CN(C(=O)[C@@H]1CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c31)C2 ZINC001185550103 1068796743 /nfs/dbraw/zinc/79/67/43/1068796743.db2.gz ZJVYUPCNXGEWHD-SCZZXKLOSA-N -2 3 493.446 -0.232 20 10 JBCDHL COC(=O)[C@H]1CCS(=O)(=O)C12CN(C(=O)[C@H]1CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c31)C2 ZINC001185550104 1068796807 /nfs/dbraw/zinc/79/68/07/1068796807.db2.gz ZJVYUPCNXGEWHD-WCBMZHEXSA-N -2 3 493.446 -0.232 20 10 JBCDHL COC(=O)[C@@H]1CCS(=O)(=O)C12CN(C(=O)[C@H]1CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c31)C2 ZINC001185550105 1068796424 /nfs/dbraw/zinc/79/64/24/1068796424.db2.gz ZJVYUPCNXGEWHD-WPRPVWTQSA-N -2 3 493.446 -0.232 20 10 JBCDHL C[C@H]1[C@H](NC(=O)[C@H]2CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c32)C(=O)N1S(=O)(=O)[O-] ZINC001185552054 1068796607 /nfs/dbraw/zinc/79/66/07/1068796607.db2.gz AYDSQLZOZAZWPK-ANYMCVJYSA-N -3 3 454.369 -0.902 20 10 JBCDHL C[C@H]1[C@H](NC(=O)[C@@H]2CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c32)C(=O)N1S(=O)(=O)[O-] ZINC001185552055 1068796717 /nfs/dbraw/zinc/79/67/17/1068796717.db2.gz AYDSQLZOZAZWPK-XOGFGSHOSA-N -3 3 454.369 -0.902 20 10 JBCDHL O=C(NCCCN1CCS(=O)(=O)CC1)[C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185558566 1068796519 /nfs/dbraw/zinc/79/65/19/1068796519.db2.gz NLPGXTZUZIHXGT-JTQLQIEISA-N -2 3 466.468 -0.184 20 10 JBCDHL O=C(NCCCN1CCS(=O)(=O)CC1)[C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185558567 1068796769 /nfs/dbraw/zinc/79/67/69/1068796769.db2.gz NLPGXTZUZIHXGT-SNVBAGLBSA-N -2 3 466.468 -0.184 20 10 JBCDHL O=C(NCCOCCN1C(=O)C=CC1=O)[C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185559218 1068796869 /nfs/dbraw/zinc/79/68/69/1068796869.db2.gz VQVFGXKYBAJCHP-SECBINFHSA-N -2 3 458.379 -0.362 20 10 JBCDHL O=C(NCCOCCN1C(=O)C=CC1=O)[C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185559219 1068796691 /nfs/dbraw/zinc/79/66/91/1068796691.db2.gz VQVFGXKYBAJCHP-VIFPVBQESA-N -2 3 458.379 -0.362 20 10 JBCDHL O=C(NCc1cc(=O)n2c(n1)CNCCC2)[C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001219807440 1069539508 /nfs/dbraw/zinc/53/95/08/1069539508.db2.gz FRGIZEIDKKRHDF-JTQLQIEISA-N -2 3 468.422 -0.054 20 10 JBCDHL O=C(NCc1cc(=O)n2c(n1)CNCCC2)[C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001219807444 1069539661 /nfs/dbraw/zinc/53/96/61/1069539661.db2.gz FRGIZEIDKKRHDF-SNVBAGLBSA-N -2 3 468.422 -0.054 20 10 JBCDHL