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([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)C1CCCC1 ZINC000729542083 1060025765 /nfs/dbraw/zinc/02/57/65/1060025765.db2.gz UIEHAAYFMMUAGE-UHFFFAOYSA-N 0 1 462.528 2.705 20 10 JFCDMN C[N@@H+](CCNC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)C1CCCC1 ZINC000729542083 1060025785 /nfs/dbraw/zinc/02/57/85/1060025785.db2.gz UIEHAAYFMMUAGE-UHFFFAOYSA-N 0 1 462.528 2.705 20 10 JFCDMN COc1ccnc(N2CCN(C(=O)c3ccc4c(c3[N+](=O)[O-])C(=O)c3ccccc3C4=O)CC2)c1 ZINC000729659609 1060026352 /nfs/dbraw/zinc/02/63/52/1060026352.db2.gz WRRMEGWJDMINQM-UHFFFAOYSA-N 0 1 472.457 2.736 20 10 JFCDMN CCOC(=O)C1C(CN(C)Cc2ccc(N3CCOCC3)cc2)=NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000741733009 1061885180 /nfs/dbraw/zinc/88/51/80/1061885180.db2.gz DCIJMSHAWLGJPH-RUZDIDTESA-N 0 1 494.592 2.835 20 10 JFCDMN C[C@H](NS(=O)(=O)c1cccs1)C(=O)N[C@@H]1CCCN(Cc2cc(Cl)ccc2O)C1 ZINC001294859222 1062562054 /nfs/dbraw/zinc/56/20/54/1062562054.db2.gz LPPHXFPREHTQTJ-XJKSGUPXSA-N 0 1 458.005 2.555 20 10 JFCDMN CCOc1ccc(N2CCN(C(=O)c3cnc(I)c(O)c3)CC2)cc1 ZINC001295275154 1063117951 /nfs/dbraw/zinc/11/79/51/1063117951.db2.gz HWJPLIFQUNPFGU-UHFFFAOYSA-N 0 1 453.280 2.753 20 10 JFCDMN C[C@@H]1CN(C(C)(C)Cn2c(-c3cnccn3)nnc2N(C)Cc2ccccc2O)C[C@@H](C)O1 ZINC001291186865 1063292419 /nfs/dbraw/zinc/29/24/19/1063292419.db2.gz LBLFAUZOFCYOQY-QZTJIDSGSA-N 0 1 451.575 2.965 20 10 JFCDMN C[C@H]1CN(c2ccc(CNC(=O)CCN3CCN(c4ccccn4)CC3)cc2F)C[C@H](C)O1 ZINC001291756299 1064238078 /nfs/dbraw/zinc/23/80/78/1064238078.db2.gz OFSVTRMOZGYFSG-PMACEKPBSA-N 0 1 455.578 2.663 20 10 JFCDMN CCN1CCN(c2ccc(CNC(=O)[C@@H]3CCCN(C(=O)NC4CCCC4)C3)cc2F)CC1 ZINC001293088226 1065737687 /nfs/dbraw/zinc/73/76/87/1065737687.db2.gz SPTKBXQMNOPTRP-HXUWFJFHSA-N 0 1 459.610 2.948 20 10 JFCDMN CCC[C@H]1CN(c2nnc([C@H]3CCOC3)n2Cc2ccc(N(C)C)c(F)c2)CCN1CCOC ZINC001294081043 1066549320 /nfs/dbraw/zinc/54/93/20/1066549320.db2.gz LTOISGZCHGYZNH-SFTDATJTSA-N 0 1 474.625 2.973 20 10 JFCDMN CCC[C@@H]1CN(c2nnc([C@@H]3CCOC3)n2Cc2ccc(N(C)C)c(F)c2)CCN1CCOC ZINC001294081041 1066549363 /nfs/dbraw/zinc/54/93/63/1066549363.db2.gz LTOISGZCHGYZNH-NHCUHLMSSA-N 0 1 474.625 2.973 20 10 JFCDMN CC[N@H+](CCNC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)C(C)C ZINC000726624925 1060013480 /nfs/dbraw/zinc/01/34/80/1060013480.db2.gz MGFCWTQXUNKUOI-UHFFFAOYSA-N 0 1 450.517 2.561 20 10 JFCDMN CC[N@@H+](CCNC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)C(C)C ZINC000726624925 1060013502 /nfs/dbraw/zinc/01/35/02/1060013502.db2.gz MGFCWTQXUNKUOI-UHFFFAOYSA-N 0 1 450.517 2.561 20 10 JFCDMN O=C(OCC1=Nc2ccccc2S(=O)(=O)N1)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O ZINC000727180251 1060015615 /nfs/dbraw/zinc/01/56/15/1060015615.db2.gz YWWPWPBKGHSYAF-UHFFFAOYSA-N 0 1 491.437 2.549 20 10 JFCDMN CCOC(=O)C1C(CN(C)Cc2ccc(N3CCOCC3)cc2)=NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000741733017 1061885391 /nfs/dbraw/zinc/88/53/91/1061885391.db2.gz DCIJMSHAWLGJPH-VWLOTQADSA-N 0 1 494.592 2.835 20 10 JFCDMN CCN1CCN(c2ccc(CNC(=O)CNC(=O)c3c(Cl)cccc3[N+](=O)[O-])cc2F)CC1 ZINC000731052297 1062744480 /nfs/dbraw/zinc/74/44/80/1062744480.db2.gz IWMMMUIKOWGTTK-UHFFFAOYSA-N 0 1 477.924 2.575 20 10 JFCDMN C[C@H]1CN(C(C)(C)Cn2c(-c3cnccn3)nnc2N(C)Cc2ccccc2O)C[C@H](C)O1 ZINC001291186866 1063292866 /nfs/dbraw/zinc/29/28/66/1063292866.db2.gz LBLFAUZOFCYOQY-ROUUACIJSA-N 0 1 451.575 2.965 20 10 JFCDMN C[C@H]1CN(CCCn2c(C(=O)Nc3ccccn3)nnc2N(C)Cc2ccccc2O)C[C@H](C)O1 ZINC001291287717 1063642382 /nfs/dbraw/zinc/64/23/82/1063642382.db2.gz GSHPAIWKLVHMHL-OALUTQOASA-N 0 1 479.585 2.767 20 10 JFCDMN CCN1CCN(c2nnc(-c3cc(C)n(-c4ccccc4)c3C)n2CCNS(=O)(=O)CC)C[C@H]1C ZINC001296142086 1064248545 /nfs/dbraw/zinc/24/85/45/1064248545.db2.gz IRXYQUSNZYZSHS-HXUWFJFHSA-N 0 1 499.685 2.822 20 10 JFCDMN CCc1nnc(N2CCN(c3ccc(OC)c(F)c3)CC2)n1CCCN1C[C@@H](C)O[C@H](C)C1 ZINC001293105431 1065753017 /nfs/dbraw/zinc/75/30/17/1065753017.db2.gz URWOUOVNLKVSMS-RTBURBONSA-N 0 1 460.598 2.814 20 10 JFCDMN O=[N+]([O-])c1cccc(S(=O)(=O)NCCNCc2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1 ZINC000725849143 1060009366 /nfs/dbraw/zinc/00/93/66/1060009366.db2.gz TVOPZTDFXXQQIA-UHFFFAOYSA-N 0 1 463.516 2.561 20 10 JFCDMN COc1ccc(N2CCN(CCCNC(=O)C[C@@H](c3nccn3C)C(F)(F)F)CC2)cc1 ZINC001290317021 1062040578 /nfs/dbraw/zinc/04/05/78/1062040578.db2.gz DIABBQFTBZXPLK-IBGZPJMESA-N 0 1 453.509 2.793 20 10 JFCDMN COc1ccc(N2CCN(CCCNC(=O)c3cnc4cc(F)c(F)cc4c3O)CC2)cc1 ZINC001290319651 1062044599 /nfs/dbraw/zinc/04/45/99/1062044599.db2.gz XUGVATFFTFLRLU-UHFFFAOYSA-N 0 1 456.493 2.757 20 10 JFCDMN CCc1nnc(N2CCN(c3ccc(OC)c(F)c3)CC2)n1C[C@H]1CN(CC(C)C)CCO1 ZINC001293104968 1065752708 /nfs/dbraw/zinc/75/27/08/1065752708.db2.gz HCZZMCHPLNTKTD-HXUWFJFHSA-N 0 1 460.598 2.672 20 10 JFCDMN CCc1nnc(N2CCN(CCOC)[C@@H](CC)C2)n1Cc1ccc(N2CCC(CO)CC2)cc1 ZINC001293138732 1065789320 /nfs/dbraw/zinc/78/93/20/1065789320.db2.gz VKRBXIZDQLAUCO-QHCPKHFHSA-N 0 1 470.662 2.645 20 10 JFCDMN CCC[C@@H]1CN(c2nnc([C@@H]3CCC(=O)N3)n2Cc2ccc(N(C)C)cc2C)CCN1CCOC ZINC001294082043 1066550097 /nfs/dbraw/zinc/55/00/97/1066550097.db2.gz JQGDFLBMZCLNPX-PKTZIBPZSA-N 0 1 483.661 2.589 20 10 JFCDMN COc1ccc(N2CCN(CCCNC(=O)CCN3C(=O)CCc4ccccc43)CC2)cc1 ZINC001264273765 1059555437 /nfs/dbraw/zinc/55/54/37/1059555437.db2.gz QNXBLNKBOKEEAL-UHFFFAOYSA-N 0 1 450.583 2.693 20 10 JFCDMN CCN1CCN(c2ccc(CNC(=O)c3ccn(-c4ccc([N+](=O)[O-])cc4)n3)cc2F)CC1 ZINC001265011956 1059751183 /nfs/dbraw/zinc/75/11/83/1059751183.db2.gz ICHDIBFQQSDBBE-UHFFFAOYSA-N 0 1 452.490 2.992 20 10 JFCDMN CC[C@H](C)[N@H+](C)CCNC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000727175230 1060014899 /nfs/dbraw/zinc/01/48/99/1060014899.db2.gz PVJWHDVVWUVQAK-AWEZNQCLSA-N 0 1 450.517 2.561 20 10 JFCDMN CC[C@H](C)[N@@H+](C)CCNC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000727175230 1060014920 /nfs/dbraw/zinc/01/49/20/1060014920.db2.gz PVJWHDVVWUVQAK-AWEZNQCLSA-N 0 1 450.517 2.561 20 10 JFCDMN Cc1nc2c(c(=O)[nH]n2C)c(C)c1CC(=O)N[C@@H]1CCCN(Cc2cc(Cl)ccc2O)C1 ZINC001294858680 1062559927 /nfs/dbraw/zinc/55/99/27/1062559927.db2.gz DVXJVMMCPLHPDV-QGZVFWFLSA-N 0 1 457.962 2.973 20 10 JFCDMN C[C@](O)(CN1Cc2ccccc2C1=O)C(=O)N[C@@H]1CCCN(Cc2cc(Cl)ccc2O)C1 ZINC001294859192 1062562115 /nfs/dbraw/zinc/56/21/15/1062562115.db2.gz KWXMZXYYZQSVBU-DVECYGJZSA-N 0 1 457.958 2.533 20 10 JFCDMN O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)N[C@H]1CCCN(Cc2cc(Cl)ccc2O)C1 ZINC001294859741 1062563840 /nfs/dbraw/zinc/56/38/40/1062563840.db2.gz NMXBYUQAPVWYTF-KRWDZBQOSA-N 0 1 456.930 2.632 20 10 JFCDMN CCOC(=O)C1=NN(c2ccccc2)[C@H](C(=O)NCc2ccc(N3CCN(CC)CC3)c(F)c2)C1 ZINC000731194375 1062787601 /nfs/dbraw/zinc/78/76/01/1062787601.db2.gz QLQPSJWFGHIHIL-DEOSSOPVSA-N 0 1 481.572 2.782 20 10 JFCDMN O=C(c1cnc(I)c(O)c1)N(Cc1ccccc1O)C[C@H]1CCCO1 ZINC001295404792 1063391852 /nfs/dbraw/zinc/39/18/52/1063391852.db2.gz BNUGPVAOQHLDLF-CQSZACIVSA-N 0 1 454.264 2.919 20 10 JFCDMN C[C@H](CNC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)[NH+]1CCC(C)CC1 ZINC000742823939 1063742513 /nfs/dbraw/zinc/74/25/13/1063742513.db2.gz ICTCHTXQARYAAZ-MRXNPFEDSA-N 0 1 476.555 2.951 20 10 JFCDMN COCCN1CCCN(C(=O)CCN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)CC1 ZINC001292191227 1064982964 /nfs/dbraw/zinc/98/29/64/1064982964.db2.gz FZNBYPDHDXFYAH-SDXDJHTJSA-N 0 1 451.589 2.598 20 10 JFCDMN CCc1nnc(N2CCN(c3ccc(OC)c(F)c3)CC2)n1C[C@@H]1CN(CC(C)C)CCO1 ZINC001293104967 1065752656 /nfs/dbraw/zinc/75/26/56/1065752656.db2.gz HCZZMCHPLNTKTD-FQEVSTJZSA-N 0 1 460.598 2.672 20 10 JFCDMN CCN1CCN(c2ccc(CNC(=O)COc3ccc(N4CCCC4=O)cc3)cc2F)CC1 ZINC001265012176 1059750996 /nfs/dbraw/zinc/75/09/96/1059750996.db2.gz QIGIZHMIGOJBBC-UHFFFAOYSA-N 0 1 454.546 2.790 20 10 JFCDMN CC(C)[N@@H+]1CCCN(C(=O)c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2O)CC1 ZINC000727861032 1060017421 /nfs/dbraw/zinc/01/74/21/1060017421.db2.gz NZXIGMNCFLGNPT-UHFFFAOYSA-N 0 1 462.528 2.658 20 10 JFCDMN CC(C)[N@H+]1CCCN(C(=O)c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2O)CC1 ZINC000727861032 1060017440 /nfs/dbraw/zinc/01/74/40/1060017440.db2.gz NZXIGMNCFLGNPT-UHFFFAOYSA-N 0 1 462.528 2.658 20 10 JFCDMN O=C(c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)N1CC[C@H]([NH+]2CCCCC2)C1 ZINC000730842692 1062370632 /nfs/dbraw/zinc/37/06/32/1062370632.db2.gz HADFUGMDDIYAMH-SFHVURJKSA-N 0 1 474.539 2.802 20 10 JFCDMN C[C@@](O)(CN1Cc2ccccc2C1=O)C(=O)N[C@@H]1CCCN(Cc2cc(Cl)ccc2O)C1 ZINC001294859193 1062561921 /nfs/dbraw/zinc/56/19/21/1062561921.db2.gz KWXMZXYYZQSVBU-NTKDMRAZSA-N 0 1 457.958 2.533 20 10 JFCDMN O=C(N[C@H]1CCCN(Cc2cc(Cl)ccc2O)C1)c1ccc(N2NC(=O)CCC2=O)cc1 ZINC001294859430 1062562729 /nfs/dbraw/zinc/56/27/29/1062562729.db2.gz LTIUAUBCBUYIHW-SFHVURJKSA-N 0 1 456.930 2.598 20 10 JFCDMN CC(C)(C)OC(=O)N1CCO[C@H](C(=O)N[C@@H]2CCCN(Cc3cc(Cl)ccc3O)C2)C1 ZINC001294859623 1062563736 /nfs/dbraw/zinc/56/37/36/1062563736.db2.gz NCMKUPKGUJPGOH-MJGOQNOKSA-N 0 1 453.967 2.762 20 10 JFCDMN CC(C)(C)OC(=O)N1CCO[C@H](C(=O)N[C@H]2CCCN(Cc3cc(Cl)ccc3O)C2)C1 ZINC001294859622 1062563969 /nfs/dbraw/zinc/56/39/69/1062563969.db2.gz NCMKUPKGUJPGOH-HKUYNNGSSA-N 0 1 453.967 2.762 20 10 JFCDMN CCc1nnc(N2CCN(c3ccc(OC)c(F)c3)CC2)n1CCCN1C[C@@H](C)O[C@@H](C)C1 ZINC001293105429 1065753146 /nfs/dbraw/zinc/75/31/46/1065753146.db2.gz URWOUOVNLKVSMS-KDURUIRLSA-N 0 1 460.598 2.814 20 10 JFCDMN CCc1nnc(N2CCN(CCOC)[C@H](CC)C2)n1Cc1ccc(N2CCC(CO)CC2)cc1 ZINC001293138731 1065788933 /nfs/dbraw/zinc/78/89/33/1065788933.db2.gz VKRBXIZDQLAUCO-HSZRJFAPSA-N 0 1 470.662 2.645 20 10 JFCDMN C[C@@](O)(CN1Cc2ccccc2C1=O)C(=O)N[C@H]1CCCN(Cc2cc(Cl)ccc2O)C1 ZINC001294859194 1062561851 /nfs/dbraw/zinc/56/18/51/1062561851.db2.gz KWXMZXYYZQSVBU-YADARESESA-N 0 1 457.958 2.533 20 10 JFCDMN O=C(N[C@@H]1CCCN(Cc2cc(Cl)ccc2O)C1)c1ccc(N2NC(=O)CCC2=O)cc1 ZINC001294859429 1062562779 /nfs/dbraw/zinc/56/27/79/1062562779.db2.gz LTIUAUBCBUYIHW-GOSISDBHSA-N 0 1 456.930 2.598 20 10 JFCDMN C[NH+]1CCC(CCNC(=O)c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2O)CC1 ZINC000726799021 1060014442 /nfs/dbraw/zinc/01/44/42/1060014442.db2.gz RGKICJQYTRWDQF-UHFFFAOYSA-N 0 1 462.528 2.563 20 10 JFCDMN Cc1cc(C=O)c(C)n1-c1cc(C(=O)N(CCCN(C)C)[C@H]2CCS(=O)(=O)C2)ccc1C ZINC001294414352 1061979764 /nfs/dbraw/zinc/97/97/64/1061979764.db2.gz KGFJHZUYDUWEOA-QFIPXVFZSA-N 0 1 459.612 2.796 20 10 JFCDMN CCC[C@@H]1CN(c2nnc([C@H]3CCOC3)n2Cc2ccc(N(C)C)c(F)c2)CCN1CCOC ZINC001294081040 1066549043 /nfs/dbraw/zinc/54/90/43/1066549043.db2.gz LTOISGZCHGYZNH-LEWJYISDSA-N 0 1 474.625 2.973 20 10 JFCDMN CCC[C@H]1CN(c2nnc([C@@H]3CCOC3)n2Cc2ccc(N(C)C)c(F)c2)CCN1CCOC ZINC001294081042 1066549164 /nfs/dbraw/zinc/54/91/64/1066549164.db2.gz LTOISGZCHGYZNH-RTWAWAEBSA-N 0 1 474.625 2.973 20 10 JFCDMN C[C@@H]1CN(CCCn2c(C(=O)Nc3ccccn3)nnc2N(C)Cc2ccccc2O)C[C@H](C)O1 ZINC001291287716 1063642364 /nfs/dbraw/zinc/64/23/64/1063642364.db2.gz GSHPAIWKLVHMHL-KDURUIRLSA-N 0 1 479.585 2.767 20 10 JFCDMN 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