smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1cccc2[nH+]c3ccccc3c(NCCCCNc3c4ccccc4[nH+]c4cccc([N+](=O)[O-])c43)c21 ZINC000073371611 553653589 /nfs/dbraw/zinc/65/35/89/553653589.db2.gz FGUMIPRKPHUGLM-UHFFFAOYSA-N 2 2 532.560 7.210 40 10 KKCBLP C[C@@H]1C[NH+](Cc2cc(C(C)(C)c3cc(Cl)c(O)c(C[N@@H+]4C[C@@H](C)O[C@@H](C)C4)c3)cc(Cl)c2O)C[C@@H](C)O1 ZINC000004744472 552474987 /nfs/dbraw/zinc/47/49/87/552474987.db2.gz ISNRKMUXFUDLIX-WTGUMLROSA-N 2 2 551.555 5.949 40 10 KKCBLP C[C@@H]1C[NH+](Cc2cc(C(C)(C)c3cc(Cl)c(O)c(C[N@H+]4C[C@@H](C)O[C@@H](C)C4)c3)cc(Cl)c2O)C[C@@H](C)O1 ZINC000004744472 552474990 /nfs/dbraw/zinc/47/49/90/552474990.db2.gz ISNRKMUXFUDLIX-WTGUMLROSA-N 2 2 551.555 5.949 40 10 KKCBLP CC[NH+](CC)c1ccc(-n2c(C)cc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCC[NH+]3CCOCC3)c2C)cc1 ZINC000223187559 571442689 /nfs/dbraw/zinc/44/26/89/571442689.db2.gz FUPSFVDUCHBEQM-XZWHSSHBSA-N 2 2 546.785 5.030 40 10 KKCBLP C[NH+]1CCN(c2ccc3[nH]c(-c4cc(C(C)(C)C)c(OCCCC(=O)NCCCN=[N+]=[N-])c(C(C)(C)C)c4)[nH+]c3c2)CC1 ZINC000210411100 571575955 /nfs/dbraw/zinc/57/59/55/571575955.db2.gz LTPQCIXFOJELHJ-UHFFFAOYSA-N 2 2 588.801 6.552 40 10 KKCBLP Oc1c(C[NH2+]CC[NH2+]Cc2cc(Cl)cc(Cc3ccccc3)c2O)cc(Cl)cc1Cc1ccccc1 ZINC000019366524 553614249 /nfs/dbraw/zinc/61/42/49/553614249.db2.gz AAGQKVUDFDWCJV-UHFFFAOYSA-N 2 2 521.488 6.466 40 10 KKCBLP O=[N+]([O-])c1cccc2[nH+]c3ccccc3c(NCCCCCNc3c4ccccc4[nH+]c4cccc([N+](=O)[O-])c43)c21 ZINC000073329899 553653398 /nfs/dbraw/zinc/65/33/98/553653398.db2.gz NNOSNVDRJWZODO-UHFFFAOYSA-N 2 2 546.587 7.600 40 10 KKCBLP C[C@@H]1C[N@H+](Cc2cc(C(C)(C)c3cc(Cl)c(O)c(C[NH+]4C[C@H](C)O[C@@H](C)C4)c3)cc(Cl)c2O)C[C@H](C)O1 ZINC000004744469 552474853 /nfs/dbraw/zinc/47/48/53/552474853.db2.gz ISNRKMUXFUDLIX-LWYYNNOASA-N 2 2 551.555 5.949 40 10 KKCBLP C[C@@H]1C[N@@H+](Cc2cc(C(C)(C)c3cc(Cl)c(O)c(C[NH+]4C[C@H](C)O[C@@H](C)C4)c3)cc(Cl)c2O)C[C@H](C)O1 ZINC000004744469 552474860 /nfs/dbraw/zinc/47/48/60/552474860.db2.gz ISNRKMUXFUDLIX-LWYYNNOASA-N 2 2 551.555 5.949 40 10 KKCBLP O=[N+]([O-])c1cccc2[nH+]c3ccccc3c(NCCCNc3c4ccccc4[nH+]c4cccc([N+](=O)[O-])c43)c21 ZINC000005844303 552510933 /nfs/dbraw/zinc/51/09/33/552510933.db2.gz SWTNGUJPNWBOQC-UHFFFAOYSA-N 2 2 518.533 6.820 40 10 KKCBLP Cc1cc2c(O)c(c1)C[NH+](Cc1ccccc1)Cc1cc(C)cc(c1O)C[NH+](Cc1ccccc1)Cc1cc(C)cc(c1O)C[NH+](Cc1ccccc1)C2 ZINC000082170491 553674092 /nfs/dbraw/zinc/67/40/92/553674092.db2.gz DUKLXQLQDKXPKL-UHFFFAOYSA-N 3 2 717.954 9.649 40 10 KKCBLP CCC[N@H+](CCC[NH+](C)C)[C@H]1C/C(=C\c2sc3ccccc3[n+]2C)c2ccccc2N1c1ccccc1 ZINC000200255185 571569174 /nfs/dbraw/zinc/56/91/74/571569174.db2.gz FZTUDYYNXKTZMR-WJOKGBTCSA-N 3 2 511.759 6.798 40 10 KKCBLP CCC[N@@H+](CCC[NH+](C)C)[C@H]1C/C(=C\c2sc3ccccc3[n+]2C)c2ccccc2N1c1ccccc1 ZINC000200255185 571569175 /nfs/dbraw/zinc/56/91/75/571569175.db2.gz FZTUDYYNXKTZMR-WJOKGBTCSA-N 3 2 511.759 6.798 40 10 KKCBLP OC[C@H]1CSCC[N@H+](Cc2cc(Cl)c3cccnc3c2O)CCSCC[NH+](Cc2cc(Cl)c3cccnc3c2O)CCS1 ZINC000299754803 572134165 /nfs/dbraw/zinc/13/41/65/572134165.db2.gz UADAUPVGOMDPDN-QHCPKHFHSA-N 2 2 679.761 6.379 40 10 KKCBLP OC[C@H]1CSCC[N@@H+](Cc2cc(Cl)c3cccnc3c2O)CCSCC[NH+](Cc2cc(Cl)c3cccnc3c2O)CCS1 ZINC000299754803 572134169 /nfs/dbraw/zinc/13/41/69/572134169.db2.gz UADAUPVGOMDPDN-QHCPKHFHSA-N 2 2 679.761 6.379 40 10 KKCBLP OC[C@H]1CSCC[NH+](Cc2cc(Cl)c3cccnc3c2O)CCSCC[N@H+](Cc2cc(Cl)c3cccnc3c2O)CCS1 ZINC000299754803 572134173 /nfs/dbraw/zinc/13/41/73/572134173.db2.gz UADAUPVGOMDPDN-QHCPKHFHSA-N 2 2 679.761 6.379 40 10 KKCBLP S=C(NCCCCCCNC(=S)Nc1c2ccccc2[nH+]c2ccccc21)Nc1c2ccccc2[nH+]c2ccccc21 ZINC000005615927 552505442 /nfs/dbraw/zinc/50/54/42/552505442.db2.gz AENUNLQZPTXCFH-UHFFFAOYSA-N 2 2 588.806 7.923 40 10 KKCBLP CC[NH+](CC)c1ccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCC[NH+]3CCOCC3)c2C)cc1 ZINC000223187429 571442534 /nfs/dbraw/zinc/44/25/34/571442534.db2.gz FUPSFVDUCHBEQM-LOYHVIPDSA-N 2 2 546.785 5.030 40 10 KKCBLP COc1cc2c(c(O)c1Oc1c(OC(C)=O)c(OC)cc3c1[C@@H](CC(C)C)[N@H+](C)CC3)[C@@H](CC(C)C)[NH+](C)CC2 ZINC000004273384 552455376 /nfs/dbraw/zinc/45/53/76/552455376.db2.gz CVJITLJMPNQSDF-DNQXCXABSA-N 2 2 554.728 6.277 40 10 KKCBLP COc1cc2c(c(O)c1Oc1c(OC(C)=O)c(OC)cc3c1[C@@H](CC(C)C)[N@@H+](C)CC3)[C@@H](CC(C)C)[NH+](C)CC2 ZINC000004273384 552455377 /nfs/dbraw/zinc/45/53/77/552455377.db2.gz CVJITLJMPNQSDF-DNQXCXABSA-N 2 2 554.728 6.277 40 10 KKCBLP COc1cc2c(c(O)c1Oc1c(OC(C)=O)c(OC)cc3c1[C@@H](CC(C)C)[NH+](C)CC3)[C@@H](CC(C)C)[N@@H+](C)CC2 ZINC000004273384 552455379 /nfs/dbraw/zinc/45/53/79/552455379.db2.gz CVJITLJMPNQSDF-DNQXCXABSA-N 2 2 554.728 6.277 40 10 KKCBLP COc1cc2c(c(O)c1Oc1c(OC(C)=O)c(OC)cc3c1[C@@H](CC(C)C)[NH+](C)CC3)[C@@H](CC(C)C)[N@H+](C)CC2 ZINC000004273384 552455380 /nfs/dbraw/zinc/45/53/80/552455380.db2.gz CVJITLJMPNQSDF-DNQXCXABSA-N 2 2 554.728 6.277 40 10 KKCBLP OC[C@@H]1CSCC[N@H+](Cc2cc(Cl)c3cccnc3c2O)CCSCC[NH+](Cc2cc(Cl)c3cccnc3c2O)CCS1 ZINC000150372108 571465999 /nfs/dbraw/zinc/46/59/99/571465999.db2.gz UADAUPVGOMDPDN-HSZRJFAPSA-N 2 2 679.761 6.379 40 10 KKCBLP OC[C@@H]1CSCC[N@@H+](Cc2cc(Cl)c3cccnc3c2O)CCSCC[NH+](Cc2cc(Cl)c3cccnc3c2O)CCS1 ZINC000150372108 571466000 /nfs/dbraw/zinc/46/60/00/571466000.db2.gz UADAUPVGOMDPDN-HSZRJFAPSA-N 2 2 679.761 6.379 40 10 KKCBLP OC[C@@H]1CSCC[NH+](Cc2cc(Cl)c3cccnc3c2O)CCSCC[N@H+](Cc2cc(Cl)c3cccnc3c2O)CCS1 ZINC000150372108 571466001 /nfs/dbraw/zinc/46/60/01/571466001.db2.gz UADAUPVGOMDPDN-HSZRJFAPSA-N 2 2 679.761 6.379 40 10 KKCBLP OC[C@@H]1CSCC[NH+](Cc2cc(Cl)c3cccnc3c2O)CCSCC[N@@H+](Cc2cc(Cl)c3cccnc3c2O)CCS1 ZINC000150372108 571466002 /nfs/dbraw/zinc/46/60/02/571466002.db2.gz UADAUPVGOMDPDN-HSZRJFAPSA-N 2 2 679.761 6.379 40 10 KKCBLP CC[NH+](CC)c1ccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCC[NH+]3CCOCC3)c2C)cc1 ZINC000223187498 571442539 /nfs/dbraw/zinc/44/25/39/571442539.db2.gz FUPSFVDUCHBEQM-IHLOFXLRSA-N 2 2 546.785 5.030 40 10 KKCBLP CCC[N@H+](CCC[NH+](C)C)[C@@H]1C/C(=C\c2sc3ccccc3[n+]2C)c2ccccc2N1c1ccccc1 ZINC000200255147 571569166 /nfs/dbraw/zinc/56/91/66/571569166.db2.gz FZTUDYYNXKTZMR-HKBQPEDESA-N 3 2 511.759 6.798 40 10 KKCBLP CCC[N@@H+](CCC[NH+](C)C)[C@@H]1C/C(=C\c2sc3ccccc3[n+]2C)c2ccccc2N1c1ccccc1 ZINC000200255147 571569167 /nfs/dbraw/zinc/56/91/67/571569167.db2.gz FZTUDYYNXKTZMR-HKBQPEDESA-N 3 2 511.759 6.798 40 10 KKCBLP COc1cc2c(c(Oc3c(O)c4c(cc3OC)CC[NH+](C)[C@H]4CC(C)C)c1OC(C)=O)[C@@H](CC(C)C)[N@H+](C)CC2 ZINC000004273385 552455404 /nfs/dbraw/zinc/45/54/04/552455404.db2.gz CVJITLJMPNQSDF-BJKOFHAPSA-N 2 2 554.728 6.277 40 10 KKCBLP COc1cc2c(c(Oc3c(O)c4c(cc3OC)CC[NH+](C)[C@H]4CC(C)C)c1OC(C)=O)[C@@H](CC(C)C)[N@@H+](C)CC2 ZINC000004273385 552455405 /nfs/dbraw/zinc/45/54/05/552455405.db2.gz CVJITLJMPNQSDF-BJKOFHAPSA-N 2 2 554.728 6.277 40 10 KKCBLP COc1cc2c(c(Oc3c(O)c4c(cc3OC)CC[N@H+](C)[C@H]4CC(C)C)c1OC(C)=O)[C@@H](CC(C)C)[NH+](C)CC2 ZINC000004273385 552455406 /nfs/dbraw/zinc/45/54/06/552455406.db2.gz CVJITLJMPNQSDF-BJKOFHAPSA-N 2 2 554.728 6.277 40 10 KKCBLP COc1cc2c(c(Oc3c(O)c4c(cc3OC)CC[N@@H+](C)[C@H]4CC(C)C)c1OC(C)=O)[C@@H](CC(C)C)[NH+](C)CC2 ZINC000004273385 552455407 /nfs/dbraw/zinc/45/54/07/552455407.db2.gz CVJITLJMPNQSDF-BJKOFHAPSA-N 2 2 554.728 6.277 40 10 KKCBLP CC[NH+](CC)c1ccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCC[NH+]3CCOCC3)c2C)cc1 ZINC000223187616 571442588 /nfs/dbraw/zinc/44/25/88/571442588.db2.gz FUPSFVDUCHBEQM-KYJUHHDHSA-N 2 2 546.785 5.030 40 10 KKCBLP C[C@@H]1C[NH+](Cc2cc(C(C)(C)c3cc(Cl)c(O)c(C[N@@H+]4C[C@@H](C)O[C@@H](C)C4)c3)cc(Cl)c2O)C[C@H](C)O1 ZINC000004744462 552474978 /nfs/dbraw/zinc/47/49/78/552474978.db2.gz ISNRKMUXFUDLIX-FGYAAKKASA-N 2 2 551.555 5.949 40 10 KKCBLP C[C@@H]1C[NH+](Cc2cc(C(C)(C)c3cc(Cl)c(O)c(C[N@H+]4C[C@@H](C)O[C@@H](C)C4)c3)cc(Cl)c2O)C[C@H](C)O1 ZINC000004744462 552474979 /nfs/dbraw/zinc/47/49/79/552474979.db2.gz ISNRKMUXFUDLIX-FGYAAKKASA-N 2 2 551.555 5.949 40 10 KKCBLP COc1cc2c(c(Oc3c(O)c4c(cc3OC)CC[NH+](C)[C@@H]4CC(C)C)c1OC(C)=O)[C@H](CC(C)C)[N@H+](C)CC2 ZINC000226326194 572135877 /nfs/dbraw/zinc/13/58/77/572135877.db2.gz CVJITLJMPNQSDF-RPWUZVMVSA-N 2 2 554.728 6.277 40 10 KKCBLP COc1cc2c(c(Oc3c(O)c4c(cc3OC)CC[NH+](C)[C@@H]4CC(C)C)c1OC(C)=O)[C@H](CC(C)C)[N@@H+](C)CC2 ZINC000226326194 572135880 /nfs/dbraw/zinc/13/58/80/572135880.db2.gz CVJITLJMPNQSDF-RPWUZVMVSA-N 2 2 554.728 6.277 40 10 KKCBLP COc1cc2c(c(Oc3c(O)c4c(cc3OC)CC[N@H+](C)[C@@H]4CC(C)C)c1OC(C)=O)[C@H](CC(C)C)[NH+](C)CC2 ZINC000226326194 572135884 /nfs/dbraw/zinc/13/58/84/572135884.db2.gz CVJITLJMPNQSDF-RPWUZVMVSA-N 2 2 554.728 6.277 40 10 KKCBLP COc1cc2c(c(Oc3c(O)c4c(cc3OC)CC[N@@H+](C)[C@@H]4CC(C)C)c1OC(C)=O)[C@H](CC(C)C)[NH+](C)CC2 ZINC000226326194 572135887 /nfs/dbraw/zinc/13/58/87/572135887.db2.gz CVJITLJMPNQSDF-RPWUZVMVSA-N 2 2 554.728 6.277 40 10 KKCBLP