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)c[nH+]2)C(=O)NC1=S ZINC000914870052 1068096582 /nfs/dbraw/zinc/09/65/82/1068096582.db2.gz ZXSZKMXEJGIGBA-ACCUITESSA-N 0 2 477.528 -0.033 20 10 JBCDLN COCCN1C(=O)C(=CNNc2ccc(S(=O)(=O)[N-]c3ccccn3)c[nH+]2)C(=O)NC1=S ZINC000914870053 1068096431 /nfs/dbraw/zinc/09/64/31/1068096431.db2.gz ZXSZKMXEJGIGBA-QBFSEMIESA-N 0 2 477.528 -0.033 20 10 JBCDLN Cc1cc(=O)oc2cc(O)c(C[N@@H+](C)CC(=O)n3c(N)c(N)c(OS(=O)(=O)[O-])nc3=N)cc12 ZINC001184356959 1068784544 /nfs/dbraw/zinc/78/45/44/1068784544.db2.gz QGOHUPDXZOVFEJ-UHFFFAOYSA-N 0 2 480.459 -0.399 20 10 JBCDLN Cc1cc(=O)oc2cc(O)c(C[N@H+](C)CC(=O)n3c(N)c(N)c(OS(=O)(=O)[O-])nc3=N)cc12 ZINC001184356959 1068784536 /nfs/dbraw/zinc/78/45/36/1068784536.db2.gz QGOHUPDXZOVFEJ-UHFFFAOYSA-N 0 2 480.459 -0.399 20 10 JBCDLN CC(=O)N1CC(=O)NC[C@]12CCN(C(=O)[C@H]1CC(=O)c3oc(=O)c4cc(O)c(O)c(O)c4c31)C2 ZINC001185546549 1068796838 /nfs/dbraw/zinc/79/68/38/1068796838.db2.gz CLOJSYBXDMASII-MGUXCZDKSA-N 0 2 471.422 -0.471 20 10 JBCDLN CC(=O)N1CC(=O)NC[C@@]12CCN(C(=O)[C@H]1CC(=O)c3oc(=O)c4cc(O)c(O)c(O)c4c31)C2 ZINC001185546554 1068796892 /nfs/dbraw/zinc/79/68/92/1068796892.db2.gz CLOJSYBXDMASII-MLMJSJRWSA-N 0 2 471.422 -0.471 20 10 JBCDLN CC(=O)N1CC(=O)NC[C@]12CCN(C(=O)[C@@H]1CC(=O)c3oc(=O)c4cc(O)c(O)c(O)c4c31)C2 ZINC001185546556 1068796449 /nfs/dbraw/zinc/79/64/49/1068796449.db2.gz CLOJSYBXDMASII-STFLBKPXSA-N 0 2 471.422 -0.471 20 10 JBCDLN CC(=O)N1CC(=O)NC[C@@]12CCN(C(=O)[C@@H]1CC(=O)c3oc(=O)c4cc(O)c(O)c(O)c4c31)C2 ZINC001185546557 1068796779 /nfs/dbraw/zinc/79/67/79/1068796779.db2.gz CLOJSYBXDMASII-ZQJOYCHOSA-N 0 2 471.422 -0.471 20 10 JBCDLN CC(=O)NCc1nnc2n1CCN(C(=O)[C@@H]1CC(=O)c3oc(=O)c4cc(O)c(O)c(O)c4c31)C2 ZINC001185546559 1068796925 /nfs/dbraw/zinc/79/69/25/1068796925.db2.gz CNQUNXQMZDDKAW-SECBINFHSA-N 0 2 469.410 -0.150 20 10 JBCDLN CC(=O)NCc1nnc2n1CCN(C(=O)[C@H]1CC(=O)c3oc(=O)c4cc(O)c(O)c(O)c4c31)C2 ZINC001185546563 1068797366 /nfs/dbraw/zinc/79/73/66/1068797366.db2.gz CNQUNXQMZDDKAW-VIFPVBQESA-N 0 2 469.410 -0.150 20 10 JBCDLN 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 1068797330 /nfs/dbraw/zinc/79/73/30/1068797330.db2.gz FNCFAOVCAOZYAC-AAEUAGOBSA-N 0 2 499.476 -0.025 20 10 JBCDLN 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 1068797438 /nfs/dbraw/zinc/79/74/38/1068797438.db2.gz FNCFAOVCAOZYAC-DGCLKSJQSA-N 0 2 499.476 -0.025 20 10 JBCDLN 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 1068797285 /nfs/dbraw/zinc/79/72/85/1068797285.db2.gz FNCFAOVCAOZYAC-WCQYABFASA-N 0 2 499.476 -0.025 20 10 JBCDLN 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 1068797315 /nfs/dbraw/zinc/79/73/15/1068797315.db2.gz FNCFAOVCAOZYAC-YPMHNXCESA-N 0 2 499.476 -0.025 20 10 JBCDLN CCOC(=O)C[C@@H]1C(=O)NCCN1C(=O)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185547788 1068797246 /nfs/dbraw/zinc/79/72/46/1068797246.db2.gz MEOODTPGTSNXJS-PSASIEDQSA-N 0 2 460.395 -0.140 20 10 JBCDLN CCOC(=O)C[C@H]1C(=O)NCCN1C(=O)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185547796 1068797258 /nfs/dbraw/zinc/79/72/58/1068797258.db2.gz MEOODTPGTSNXJS-SCZZXKLOSA-N 0 2 460.395 -0.140 20 10 JBCDLN CCOC(=O)C[C@@H]1C(=O)NCCN1C(=O)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185547799 1068797658 /nfs/dbraw/zinc/79/76/58/1068797658.db2.gz MEOODTPGTSNXJS-WCBMZHEXSA-N 0 2 460.395 -0.140 20 10 JBCDLN CCOC(=O)C[C@H]1C(=O)NCCN1C(=O)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185547801 1068797346 /nfs/dbraw/zinc/79/73/46/1068797346.db2.gz MEOODTPGTSNXJS-WPRPVWTQSA-N 0 2 460.395 -0.140 20 10 JBCDLN COC(=O)[C@H]1CN(C(=O)[C@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c(O)c4c32)CCN1C(C)=O ZINC001185549168 1068796138 /nfs/dbraw/zinc/79/61/38/1068796138.db2.gz QMYIGYYDLVLFNL-GXSJLCMTSA-N 0 2 460.395 -0.188 20 10 JBCDLN COC(=O)[C@@H]1CN(C(=O)[C@@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c(O)c4c32)CCN1C(C)=O ZINC001185549198 1068796066 /nfs/dbraw/zinc/79/60/66/1068796066.db2.gz QMYIGYYDLVLFNL-KOLCDFICSA-N 0 2 460.395 -0.188 20 10 JBCDLN COC(=O)[C@H]1CN(C(=O)[C@@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c(O)c4c32)CCN1C(C)=O ZINC001185549202 1068796082 /nfs/dbraw/zinc/79/60/82/1068796082.db2.gz QMYIGYYDLVLFNL-MWLCHTKSSA-N 0 2 460.395 -0.188 20 10 JBCDLN COC(=O)[C@@H]1CN(C(=O)[C@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c(O)c4c32)CCN1C(C)=O ZINC001185549205 1068796100 /nfs/dbraw/zinc/79/61/00/1068796100.db2.gz QMYIGYYDLVLFNL-ONGXEEELSA-N 0 2 460.395 -0.188 20 10 JBCDLN 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 1068795829 /nfs/dbraw/zinc/79/58/29/1068795829.db2.gz ZJVYUPCNXGEWHD-PSASIEDQSA-N 0 2 493.446 -0.232 20 10 JBCDLN 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 1068796737 /nfs/dbraw/zinc/79/67/37/1068796737.db2.gz ZJVYUPCNXGEWHD-SCZZXKLOSA-N 0 2 493.446 -0.232 20 10 JBCDLN 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 1068796802 /nfs/dbraw/zinc/79/68/02/1068796802.db2.gz ZJVYUPCNXGEWHD-WCBMZHEXSA-N 0 2 493.446 -0.232 20 10 JBCDLN 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 1068796413 /nfs/dbraw/zinc/79/64/13/1068796413.db2.gz ZJVYUPCNXGEWHD-WPRPVWTQSA-N 0 2 493.446 -0.232 20 10 JBCDLN O=C(NCCCN1CCS(=O)(=O)CC1)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185558566 1068796504 /nfs/dbraw/zinc/79/65/04/1068796504.db2.gz NLPGXTZUZIHXGT-JTQLQIEISA-N 0 2 466.468 -0.184 20 10 JBCDLN O=C(NCCCN1CCS(=O)(=O)CC1)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185558567 1068796764 /nfs/dbraw/zinc/79/67/64/1068796764.db2.gz NLPGXTZUZIHXGT-SNVBAGLBSA-N 0 2 466.468 -0.184 20 10 JBCDLN O=C(NCCOCCN1C(=O)C=CC1=O)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185559218 1068796861 /nfs/dbraw/zinc/79/68/61/1068796861.db2.gz VQVFGXKYBAJCHP-SECBINFHSA-N 0 2 458.379 -0.362 20 10 JBCDLN O=C(NCCOCCN1C(=O)C=CC1=O)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185559219 1068796682 /nfs/dbraw/zinc/79/66/82/1068796682.db2.gz VQVFGXKYBAJCHP-VIFPVBQESA-N 0 2 458.379 -0.362 20 10 JBCDLN O=C(CN1CC[NH2+]CC1=O)Nc1c(O)c(S(=O)(=O)[O-])c(O)c2c1C(=O)c1ccccc1C2=O ZINC001219257962 1069533949 /nfs/dbraw/zinc/53/39/49/1069533949.db2.gz BLIZMCWCTUZNMZ-UHFFFAOYSA-N 0 2 475.435 -0.510 20 10 JBCDLN O=C(NCCS(=O)(=O)N1CCNCC1)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O ZINC001219680753 1069537690 /nfs/dbraw/zinc/53/76/90/1069537690.db2.gz XKINJDNCRBSXLO-UHFFFAOYSA-N 0 2 459.480 -0.162 20 10 JBCDLN O=S(=O)(Nc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1)c1cccc2nonc21 ZINC001260443151 1069766895 /nfs/dbraw/zinc/76/68/95/1069766895.db2.gz ZNIDZPLLVPJRSN-FMUWMXLXSA-N 0 2 469.497 -0.084 20 10 JBCDLN O=S(=O)(Nc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1)c1cccc2nonc21 ZINC001260443156 1069766963 /nfs/dbraw/zinc/76/69/63/1069766963.db2.gz ZNIDZPLLVPJRSN-IDTSGUGQSA-N 0 2 469.497 -0.084 20 10 JBCDLN O=S(=O)(Nc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc1)c1cccc2nonc21 ZINC001260443157 1069766608 /nfs/dbraw/zinc/76/66/08/1069766608.db2.gz ZNIDZPLLVPJRSN-QNHTTWNFSA-N 0 2 469.497 -0.084 20 10 JBCDLN O=S(=O)(Nc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc1)c1cccc2nonc21 ZINC001260443158 1069766983 /nfs/dbraw/zinc/76/69/83/1069766983.db2.gz ZNIDZPLLVPJRSN-WRJYRGCMSA-N 0 2 469.497 -0.084 20 10 JBCDLN COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)C[C@@H]3SC(=N)NC3=O)CC2)cc1 ZINC001632291184 1069756007 /nfs/dbraw/zinc/75/60/07/1069756007.db2.gz IJRJLKLYHQYQIC-HNNXBMFYSA-N 0 2 455.562 -0.180 20 10 JBCDLN COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)C[C@H]3SC(=N)NC3=O)CC2)cc1 ZINC001632291189 1069756035 /nfs/dbraw/zinc/75/60/35/1069756035.db2.gz IJRJLKLYHQYQIC-OAHLLOKOSA-N 0 2 455.562 -0.180 20 10 JBCDLN