smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@@H+](CCNC(=O)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)C1CCCC1 ZINC000729542083 1060025741 /nfs/dbraw/zinc/02/57/41/1060025741.db2.gz UIEHAAYFMMUAGE-UHFFFAOYSA-N 1 1 462.528 2.705 20 10 JFCDMO CCOC(=O)C1C(C[N@H+](C)Cc2ccc(N3CCOCC3)cc2)=NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000741733009 1061885197 /nfs/dbraw/zinc/88/51/97/1061885197.db2.gz DCIJMSHAWLGJPH-RUZDIDTESA-N 1 1 494.592 2.835 20 10 JFCDMO CCOC(=O)C1C(C[N@@H+](C)Cc2ccc(N3CCOCC3)cc2)=NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000741733009 1061885230 /nfs/dbraw/zinc/88/52/30/1061885230.db2.gz DCIJMSHAWLGJPH-RUZDIDTESA-N 1 1 494.592 2.835 20 10 JFCDMO CCOC(=O)C1=C(C[N@H+](C)Cc2ccc(N3CCOCC3)cc2)NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000741733009 1061885243 /nfs/dbraw/zinc/88/52/43/1061885243.db2.gz DCIJMSHAWLGJPH-RUZDIDTESA-N 1 1 494.592 2.835 20 10 JFCDMO CCOC(=O)C1=C(C[N@@H+](C)Cc2ccc(N3CCOCC3)cc2)NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000741733009 1061885296 /nfs/dbraw/zinc/88/52/96/1061885296.db2.gz DCIJMSHAWLGJPH-RUZDIDTESA-N 1 1 494.592 2.835 20 10 JFCDMO CCC[N@@H+](C)C[C@@H]1CCN(c2nnc([C@H]3CCC(=O)N3)n2Cc2ccc(N(C)C)cc2C)C1 ZINC001294469351 1062022003 /nfs/dbraw/zinc/02/20/03/1062022003.db2.gz XWFGGLDSYQGDHP-SIKLNZKXSA-N 1 1 453.635 2.820 20 10 JFCDMO C[C@H](NS(=O)(=O)c1cccs1)C(=O)N[C@@H]1CCC[N@@H+](Cc2cc(Cl)ccc2O)C1 ZINC001294859222 1062562033 /nfs/dbraw/zinc/56/20/33/1062562033.db2.gz LPPHXFPREHTQTJ-XJKSGUPXSA-N 1 1 458.005 2.555 20 10 JFCDMO CC[C@@H](C)[N@@H+](C)CCn1c([C@@H]2CCOC2)nnc1N(C)Cc1ccc(N2CCOCC2)cc1 ZINC001291774854 1064263474 /nfs/dbraw/zinc/26/34/74/1064263474.db2.gz RLKRPXHJVJNFGE-IFMALSPDSA-N 1 1 456.635 2.985 20 10 JFCDMO CC[C@H](C)[N@@H+](C)CCn1c([C@H]2CCOC2)nnc1N(C)Cc1ccc(N2CCOCC2)cc1 ZINC001291774860 1064263658 /nfs/dbraw/zinc/26/36/58/1064263658.db2.gz RLKRPXHJVJNFGE-UNMCSNQZSA-N 1 1 456.635 2.985 20 10 JFCDMO COc1cc(N2CCN(C(=O)[C@H]3CCC[N@@H+](Cc4cccnc4)C3)CC2)cc(OC)c1OC ZINC001296155538 1064267036 /nfs/dbraw/zinc/26/70/36/1064267036.db2.gz DSGTZSVZCNTSLB-FQEVSTJZSA-N 1 1 454.571 2.668 20 10 JFCDMO COc1ccc(N2CC[NH+](CCNC(=O)Cc3c(C)nn(CC(F)(F)F)c3C)CC2)cc1 ZINC001292281654 1065055915 /nfs/dbraw/zinc/05/59/15/1065055915.db2.gz GFYKGZJBLXUQCQ-UHFFFAOYSA-N 1 1 453.509 2.552 20 10 JFCDMO CCC[C@H]1CN(c2nnc([C@H]3CCOC3)n2Cc2ccc(N(C)C)c(F)c2)CC[N@H+]1CCOC ZINC001294081043 1066549312 /nfs/dbraw/zinc/54/93/12/1066549312.db2.gz LTOISGZCHGYZNH-SFTDATJTSA-N 1 1 474.625 2.973 20 10 JFCDMO CCC[C@@H]1CN(c2nnc([C@@H]3CCOC3)n2Cc2ccc(N(C)C)c(F)c2)CC[N@H+]1CCOC ZINC001294081041 1066549357 /nfs/dbraw/zinc/54/93/57/1066549357.db2.gz LTOISGZCHGYZNH-NHCUHLMSSA-N 1 1 474.625 2.973 20 10 JFCDMO COc1cc(C[NH2+]Cc2ccc(N3CCN(c4ncccn4)CC3)c(F)c2)c([N+](=O)[O-])cc1O ZINC000725847426 1060009685 /nfs/dbraw/zinc/00/96/85/1060009685.db2.gz KWIVDNIZUZCCAY-UHFFFAOYSA-N 1 1 468.489 2.855 20 10 JFCDMO CC[N@@H+](CCNC(=O)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)C(C)C ZINC000726624925 1060013458 /nfs/dbraw/zinc/01/34/58/1060013458.db2.gz MGFCWTQXUNKUOI-UHFFFAOYSA-N 1 1 450.517 2.561 20 10 JFCDMO CCOC(=O)C1C(C[N@H+](C)Cc2ccc(N3CCOCC3)cc2)=NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000741733017 1061885410 /nfs/dbraw/zinc/88/54/10/1061885410.db2.gz DCIJMSHAWLGJPH-VWLOTQADSA-N 1 1 494.592 2.835 20 10 JFCDMO CCOC(=O)C1C(C[N@@H+](C)Cc2ccc(N3CCOCC3)cc2)=NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000741733017 1061885434 /nfs/dbraw/zinc/88/54/34/1061885434.db2.gz DCIJMSHAWLGJPH-VWLOTQADSA-N 1 1 494.592 2.835 20 10 JFCDMO CCOC(=O)C1=C(C[N@H+](C)Cc2ccc(N3CCOCC3)cc2)NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000741733017 1061885453 /nfs/dbraw/zinc/88/54/53/1061885453.db2.gz DCIJMSHAWLGJPH-VWLOTQADSA-N 1 1 494.592 2.835 20 10 JFCDMO CCOC(=O)C1=C(C[N@@H+](C)Cc2ccc(N3CCOCC3)cc2)NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000741733017 1061885475 /nfs/dbraw/zinc/88/54/75/1061885475.db2.gz DCIJMSHAWLGJPH-VWLOTQADSA-N 1 1 494.592 2.835 20 10 JFCDMO CCN(CC)c1ccc(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCC[N@H+](C(C)C)CC2)cc1 ZINC001295410569 1063405436 /nfs/dbraw/zinc/40/54/36/1063405436.db2.gz LJJKNIVAHUWOMN-HXUWFJFHSA-N 1 1 491.706 2.703 20 10 JFCDMO CC[N@H+]1CCN(c2nnc(-c3cc(C)n(-c4ccccc4)c3C)n2CCNS(=O)(=O)CC)C[C@H]1C ZINC001296142086 1064248539 /nfs/dbraw/zinc/24/85/39/1064248539.db2.gz IRXYQUSNZYZSHS-HXUWFJFHSA-N 1 1 499.685 2.822 20 10 JFCDMO CC[N@H+]1CCC[C@@H]1CN1C[C@@H](C(=O)N(Cc2ccc(N(C)C)cc2)C[C@H]2CCCO2)CC1=O ZINC001292381899 1065125631 /nfs/dbraw/zinc/12/56/31/1065125631.db2.gz KGUBKHLVTFLDGP-QPTUXGOLSA-N 1 1 456.631 2.593 20 10 JFCDMO CCC[N@@H+](C)C[C@@H]1CCN(c2nnc([C@@H]3CCC(=O)N3)n2Cc2ccc(N(C)C)cc2C)C1 ZINC001294469352 1062021787 /nfs/dbraw/zinc/02/17/87/1062021787.db2.gz XWFGGLDSYQGDHP-UGKGYDQZSA-N 1 1 453.635 2.820 20 10 JFCDMO CC[C@@H](C)[N@@H+](C)CCn1c([C@H]2CCOC2)nnc1N(C)Cc1ccc(N2CCOCC2)cc1 ZINC001291774856 1064263679 /nfs/dbraw/zinc/26/36/79/1064263679.db2.gz RLKRPXHJVJNFGE-IRLDBZIGSA-N 1 1 456.635 2.985 20 10 JFCDMO CC[N@H+]1CCC[C@@H]1CN1C[C@@H](C(=O)N(Cc2ccc(N(C)C)cc2)C[C@@H]2CCCO2)CC1=O ZINC001292381900 1065125722 /nfs/dbraw/zinc/12/57/22/1065125722.db2.gz KGUBKHLVTFLDGP-QTJGBDASSA-N 1 1 456.631 2.593 20 10 JFCDMO CCc1nnc(N2CCN(c3ccc(OC)c(F)c3)CC2)n1C[C@H]1C[N@@H+](CC(C)C)CCO1 ZINC001293104968 1065752702 /nfs/dbraw/zinc/75/27/02/1065752702.db2.gz HCZZMCHPLNTKTD-HXUWFJFHSA-N 1 1 460.598 2.672 20 10 JFCDMO CCc1nnc(N2CC[N@@H+](CCOC)[C@@H](CC)C2)n1Cc1ccc(N2CCC(CO)CC2)cc1 ZINC001293138732 1065789309 /nfs/dbraw/zinc/78/93/09/1065789309.db2.gz VKRBXIZDQLAUCO-QHCPKHFHSA-N 1 1 470.662 2.645 20 10 JFCDMO CCC[C@@H]1CN(c2nnc([C@@H]3CCC(=O)N3)n2Cc2ccc(N(C)C)cc2C)CC[N@H+]1CCOC ZINC001294082043 1066550087 /nfs/dbraw/zinc/55/00/87/1066550087.db2.gz JQGDFLBMZCLNPX-PKTZIBPZSA-N 1 1 483.661 2.589 20 10 JFCDMO CC[C@H](C)[N@@H+](C)CCNC(=O)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000727175230 1060014878 /nfs/dbraw/zinc/01/48/78/1060014878.db2.gz PVJWHDVVWUVQAK-AWEZNQCLSA-N 1 1 450.517 2.561 20 10 JFCDMO Cc1nc2c(c(=O)[nH]n2C)c(C)c1CC(=O)N[C@@H]1CCC[N@@H+](Cc2cc(Cl)ccc2O)C1 ZINC001294858680 1062559907 /nfs/dbraw/zinc/55/99/07/1062559907.db2.gz DVXJVMMCPLHPDV-QGZVFWFLSA-N 1 1 457.962 2.973 20 10 JFCDMO C[C@](O)(CN1Cc2ccccc2C1=O)C(=O)N[C@@H]1CCC[N@@H+](Cc2cc(Cl)ccc2O)C1 ZINC001294859192 1062562096 /nfs/dbraw/zinc/56/20/96/1062562096.db2.gz KWXMZXYYZQSVBU-DVECYGJZSA-N 1 1 457.958 2.533 20 10 JFCDMO O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)N[C@H]1CCC[N@H+](Cc2cc(Cl)ccc2O)C1 ZINC001294859741 1062563819 /nfs/dbraw/zinc/56/38/19/1062563819.db2.gz NMXBYUQAPVWYTF-KRWDZBQOSA-N 1 1 456.930 2.632 20 10 JFCDMO COc1ccc(N2CC[NH+](CCNC(=O)C3CCN(c4ccccc4[N+](=O)[O-])CC3)CC2)cc1 ZINC000742927655 1063886359 /nfs/dbraw/zinc/88/63/59/1063886359.db2.gz WUWVUIFWGHVRON-UHFFFAOYSA-N 1 1 467.570 2.758 20 10 JFCDMO COCC[N@H+]1CCCN(C(=O)CCN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)CC1 ZINC001292191227 1064982952 /nfs/dbraw/zinc/98/29/52/1064982952.db2.gz FZNBYPDHDXFYAH-SDXDJHTJSA-N 1 1 451.589 2.598 20 10 JFCDMO CCc1nnc(N2CCCN(c3ccc(OC)cc3)CC2)n1CCCC[N@H+]1CCC[C@@H]1CO ZINC001293066596 1065718435 /nfs/dbraw/zinc/71/84/35/1065718435.db2.gz PUKUOJHMVYNKRU-JOCHJYFZSA-N 1 1 456.635 2.803 20 10 JFCDMO CCc1nnc(N2CCN(c3ccc(OC)c(F)c3)CC2)n1C[C@@H]1C[N@@H+](CC(C)C)CCO1 ZINC001293104967 1065752646 /nfs/dbraw/zinc/75/26/46/1065752646.db2.gz HCZZMCHPLNTKTD-FQEVSTJZSA-N 1 1 460.598 2.672 20 10 JFCDMO CC(C)[N@H+]1CCCN(C(=O)c2cc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2O)CC1 ZINC000727861032 1060017403 /nfs/dbraw/zinc/01/74/03/1060017403.db2.gz NZXIGMNCFLGNPT-UHFFFAOYSA-N 1 1 462.528 2.658 20 10 JFCDMO C[C@@](O)(CN1Cc2ccccc2C1=O)C(=O)N[C@@H]1CCC[N@@H+](Cc2cc(Cl)ccc2O)C1 ZINC001294859193 1062561898 /nfs/dbraw/zinc/56/18/98/1062561898.db2.gz KWXMZXYYZQSVBU-NTKDMRAZSA-N 1 1 457.958 2.533 20 10 JFCDMO O=C(N[C@H]1CCC[N@H+](Cc2cc(Cl)ccc2O)C1)c1ccc(N2NC(=O)CCC2=O)cc1 ZINC001294859430 1062562713 /nfs/dbraw/zinc/56/27/13/1062562713.db2.gz LTIUAUBCBUYIHW-SFHVURJKSA-N 1 1 456.930 2.598 20 10 JFCDMO CC(C)(C)OC(=O)N1CCO[C@H](C(=O)N[C@@H]2CCC[N@@H+](Cc3cc(Cl)ccc3O)C2)C1 ZINC001294859623 1062563715 /nfs/dbraw/zinc/56/37/15/1062563715.db2.gz NCMKUPKGUJPGOH-MJGOQNOKSA-N 1 1 453.967 2.762 20 10 JFCDMO CC(C)(C)OC(=O)N1CCO[C@H](C(=O)N[C@H]2CCC[N@@H+](Cc3cc(Cl)ccc3O)C2)C1 ZINC001294859622 1062563948 /nfs/dbraw/zinc/56/39/48/1062563948.db2.gz NCMKUPKGUJPGOH-HKUYNNGSSA-N 1 1 453.967 2.762 20 10 JFCDMO CC(C)Cc1nnc(N2CCN(C(=O)[C@@H]3CCC[N@H+]3C)CC2)n1CCCSc1nccs1 ZINC001287462303 1062901847 /nfs/dbraw/zinc/90/18/47/1062901847.db2.gz MUAQDGQUKCBVFF-SFHVURJKSA-N 1 1 477.704 2.858 20 10 JFCDMO CC[NH+]1CCN(C[C@H](C)Cn2c(Cc3cccnc3)nnc2N(C)Cc2ccccc2O)CC1 ZINC001296193761 1064352432 /nfs/dbraw/zinc/35/24/32/1064352432.db2.gz QBJUEIVROFBZOU-NRFANRHFSA-N 1 1 463.630 2.880 20 10 JFCDMO CC[NH+]1CCN(C[C@@H](C)Cn2c(Cc3cccnc3)nnc2N(C)Cc2ccccc2O)CC1 ZINC001296193762 1064352703 /nfs/dbraw/zinc/35/27/03/1064352703.db2.gz QBJUEIVROFBZOU-OAQYLSRUSA-N 1 1 463.630 2.880 20 10 JFCDMO CCc1nnc(N2CCN(c3ccc(OC)c(F)c3)CC2)n1CCC[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC001293105429 1065753132 /nfs/dbraw/zinc/75/31/32/1065753132.db2.gz URWOUOVNLKVSMS-KDURUIRLSA-N 1 1 460.598 2.814 20 10 JFCDMO CCc1nnc(N2CC[N@@H+](CCOC)[C@H](CC)C2)n1Cc1ccc(N2CCC(CO)CC2)cc1 ZINC001293138731 1065788918 /nfs/dbraw/zinc/78/89/18/1065788918.db2.gz VKRBXIZDQLAUCO-HSZRJFAPSA-N 1 1 470.662 2.645 20 10 JFCDMO CCC[C@@H]1CN(c2nnc(CC)n2Cc2ccc(N3CCOCC3)c(F)c2)CC[N@H+]1CCOC ZINC001294086547 1066557701 /nfs/dbraw/zinc/55/77/01/1066557701.db2.gz MRAXXTOEGLEPIV-OAQYLSRUSA-N 1 1 474.625 2.802 20 10 JFCDMO C[C@@](O)(CN1Cc2ccccc2C1=O)C(=O)N[C@H]1CCC[N@@H+](Cc2cc(Cl)ccc2O)C1 ZINC001294859194 1062561829 /nfs/dbraw/zinc/56/18/29/1062561829.db2.gz KWXMZXYYZQSVBU-YADARESESA-N 1 1 457.958 2.533 20 10 JFCDMO O=C(N[C@@H]1CCC[N@H+](Cc2cc(Cl)ccc2O)C1)c1ccc(N2NC(=O)CCC2=O)cc1 ZINC001294859429 1062562757 /nfs/dbraw/zinc/56/27/57/1062562757.db2.gz LTIUAUBCBUYIHW-GOSISDBHSA-N 1 1 456.930 2.598 20 10 JFCDMO CCN(CC)c1ccc(Cn2c(C)nnc2N2C[C@@H](C)[C@@H]([N@H+]3CCCN(C(C)=O)CC3)C2)cc1 ZINC001295411560 1063409099 /nfs/dbraw/zinc/40/90/99/1063409099.db2.gz VCCWHXMGHWJEGW-NLFFAJNJSA-N 1 1 467.662 2.860 20 10 JFCDMO CCN1CC[NH+]([C@H](C)Cn2c(CC(C)C)nnc2N(C)Cc2ccc(N3CCOCC3)cc2)CC1 ZINC001296129987 1064223230 /nfs/dbraw/zinc/22/32/30/1064223230.db2.gz ABWSCPFPRBIVGU-HSZRJFAPSA-N 1 1 483.705 2.976 20 10 JFCDMO COc1ccc(N2CC[NH+](CCNC(=O)c3ccc(CN(C)C(=O)C(C)C)cc3)CC2)cc1 ZINC001292283394 1065056625 /nfs/dbraw/zinc/05/66/25/1065056625.db2.gz VCKNRMWRGBHPQY-UHFFFAOYSA-N 1 1 452.599 2.862 20 10 JFCDMO O=C(CCNC(=O)c1[nH]nc2ccccc21)N[C@@H]1CCC[N@H+](Cc2cc(Cl)ccc2O)C1 ZINC001294859169 1062561199 /nfs/dbraw/zinc/56/11/99/1062561199.db2.gz KFUGOILJXAFPIK-QGZVFWFLSA-N 1 1 455.946 2.823 20 10 JFCDMO CCN(CC)c1ccc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCC[N@H+](C(C)C)CC2)cc1 ZINC001295410568 1063405252 /nfs/dbraw/zinc/40/52/52/1063405252.db2.gz LJJKNIVAHUWOMN-FQEVSTJZSA-N 1 1 491.706 2.703 20 10 JFCDMO 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