smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(c1ccccc1)N1CCc2nc3cc([C@@H]4CCCN(C(=O)c5ccccc5)C4)[nH]n3c(=O)c2C1 ZINC000100492998 569762181 /nfs/dbraw/zinc/76/21/81/569762181.db2.gz ZMCUCRQXOTVVCO-OAQYLSRUSA-N 0 2 481.556 3.653 40 0 JHABLN COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)cc1F ZINC000408694034 570016684 /nfs/dbraw/zinc/01/66/84/570016684.db2.gz HMATZMDYFUVYRP-UHFFFAOYSA-N 0 2 480.539 3.753 40 0 JHABLN Cc1noc(C)c1COc1ccc(C[N@H+]2CC[C@@](O)(C[NH+]3CCN(c4ccccc4)CC3)C2)cc1 ZINC000257307858 570140785 /nfs/dbraw/zinc/14/07/85/570140785.db2.gz TUKKHBVWSNYICT-MUUNZHRXSA-N 0 2 476.621 3.629 40 0 JHABLN Cc1[nH]nc2c1C(c1cnn(C)c1)c1c3nc(-c4cc(-c5ccc(Cl)cc5)[nH]n4)nn3cnc1O2 ZINC000022742239 525473414 /nfs/dbraw/zinc/47/34/14/525473414.db2.gz SHHQWNZXJRAEOH-GOSISDBHSA-N 0 2 484.911 3.886 40 0 JHABLN COc1cc2c(cc1OC)C(C[C@H]1CN(C(=O)c3cccs3)CC[C@H]1CC(=O)[O-])=[NH+]CC2 ZINC000049590403 560083500 /nfs/dbraw/zinc/08/35/00/560083500.db2.gz NUMPLBKVAAPNHE-RDJZCZTQSA-N 0 2 456.564 3.754 40 0 biogenic,in-vitro JHABLN COC(=O)c1c(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)sc2c1CCCC2 ZINC000224244428 569937850 /nfs/dbraw/zinc/93/78/50/569937850.db2.gz MYMBVQAVLKKPLS-UHFFFAOYSA-N 0 2 460.577 3.513 40 0 JHABLN O=C(Nc1nnc(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)s1)c1ccc(Cl)cc1 ZINC000225469906 569998226 /nfs/dbraw/zinc/99/82/26/569998226.db2.gz GRDTZOJGLHIKIL-UHFFFAOYSA-N 0 2 478.968 3.763 40 0 JHABLN CCOC(=O)c1c(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)sc2c1CCCC2 ZINC000408693067 570015804 /nfs/dbraw/zinc/01/58/04/570015804.db2.gz FHJTUXZJLJLJQC-UHFFFAOYSA-N 0 2 492.619 3.849 40 0 JHABLN COc1ccc(S(=O)(=O)Nc2nnc(SC(C)C)s2)cc1C(=O)N1CCCCCC1 ZINC000225730843 570018492 /nfs/dbraw/zinc/01/84/92/570018492.db2.gz AKFCXVCKKWQVHP-UHFFFAOYSA-N 0 2 470.642 3.864 40 0 JHABLN CCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@H]2c1ccc(C(=O)[O-])cc1 ZINC000261364836 570168760 /nfs/dbraw/zinc/16/87/60/570168760.db2.gz OAOMLQPLRFNMEX-MRXNPFEDSA-O 0 2 460.333 3.682 40 0 JHABLN CCOc1cc(NS(=O)(=O)c2ccc(C(=O)OC)cc2)c(OCC)cc1NC(=O)c1ccco1 ZINC000000881356 553818108 /nfs/dbraw/zinc/81/81/08/553818108.db2.gz PUUMIOOCLZPVRU-UHFFFAOYSA-N 0 2 488.518 3.917 40 0 JHABLN CC(C)CCn1c2nnc(SCc3nc(=O)c4sccc4[nH]3)n2c2ccccc2c1=O ZINC000010058486 555607940 /nfs/dbraw/zinc/60/79/40/555607940.db2.gz BJNFGPKQQAXHGO-UHFFFAOYSA-N 0 2 452.565 3.681 40 0 JHABLN CC(C)(C)c1ccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)c4ccccc4)s3)n2)cc1 ZINC000225125282 569976592 /nfs/dbraw/zinc/97/65/92/569976592.db2.gz HNIWXPBLHLEQPV-UHFFFAOYSA-N 0 2 498.590 3.616 40 0 JHABLN COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(OC)c(Cl)c1Cl ZINC000408628265 569981404 /nfs/dbraw/zinc/98/14/04/569981404.db2.gz VRNXJHZFEIIPIC-UHFFFAOYSA-N 0 2 450.296 3.607 40 0 JHABLN COc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(C)cc3)s2)cc1C(=O)N1CCCC1 ZINC000225449028 569997355 /nfs/dbraw/zinc/99/73/55/569997355.db2.gz QSPKGFOLWCALQP-UHFFFAOYSA-N 0 2 458.565 3.559 40 0 JHABLN COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1C(C)C ZINC000408682561 570012979 /nfs/dbraw/zinc/01/29/79/570012979.db2.gz ZEIMARWVVRPKBW-UHFFFAOYSA-N 0 2 467.594 3.877 40 0 JHABLN O=C(CCn1[nH]c(=O)ccc1=O)N1CCCC[C@@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 ZINC000257237523 570119390 /nfs/dbraw/zinc/11/93/90/570119390.db2.gz HGXBWYCKTHMGBB-QGZVFWFLSA-N 0 2 461.444 3.502 40 0 JHABLN O=C([O-])CNc1nc(NCc2ccc(Br)cc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329050038 570183058 /nfs/dbraw/zinc/18/30/58/570183058.db2.gz URZDXQCDPHXPFZ-UHFFFAOYSA-N 0 2 497.271 3.757 40 0 JHABLN COc1ccc(C(c2c(O)c3ccccc3[nH]c2=O)c2c(O)c3ccccc3[nH]c2=O)c(OC)c1 ZINC000021123095 195279526 /nfs/dbraw/zinc/27/95/26/195279526.db2.gz RXAFTWAYXGWTRL-UHFFFAOYSA-N 0 2 470.481 3.978 40 0 JHABLN O=C(CN1C(=O)S/C(=C/c2cc(Br)c(O)c(Br)c2)C1=O)N1CCCC1 ZINC000205869983 569874505 /nfs/dbraw/zinc/87/45/05/569874505.db2.gz RGLSQMWKJAHTIN-KPKJPENVSA-N 0 2 490.173 3.576 40 0 JHABLN Cc1cc(C(=O)[O-])ccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+]2CCOCC2)o1 ZINC000223160823 569901530 /nfs/dbraw/zinc/90/15/30/569901530.db2.gz OMEPSBWIKQRKME-DNQXCXABSA-N 0 2 492.601 3.653 40 0 JHABLN CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1OCC ZINC000408693880 570016568 /nfs/dbraw/zinc/01/65/68/570016568.db2.gz ALFQRQXQRRGGDX-UHFFFAOYSA-N 0 2 483.593 3.542 40 0 JHABLN COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1cc(Cl)c(O)c(Cl)c1 ZINC000409059367 570113257 /nfs/dbraw/zinc/11/32/57/570113257.db2.gz WUEZLHDRTOFFRI-SXGWCWSVSA-N 0 2 467.330 3.855 40 0 JHABLN COc1ccccc1C(c1c(O)c2ccccc2n(C)c1=O)c1c(O)c2ccccc2n(C)c1=O ZINC000015219042 555884760 /nfs/dbraw/zinc/88/47/60/555884760.db2.gz NTCGBJQFSDUCMV-UHFFFAOYSA-N 0 2 468.509 3.990 40 0 JHABLN O=C(Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000026114285 556244999 /nfs/dbraw/zinc/24/49/99/556244999.db2.gz JFPHUJMPPUSUBO-SFHVURJKSA-N 0 2 485.587 3.710 40 0 JHABLN O=C(c1ccccc1)N1CCc2nc3cc([C@H]4CCCN(C(=O)c5ccccc5)C4)[nH]n3c(=O)c2C1 ZINC000100493001 569762304 /nfs/dbraw/zinc/76/23/04/569762304.db2.gz ZMCUCRQXOTVVCO-NRFANRHFSA-N 0 2 481.556 3.653 40 0 JHABLN Cc1ccc(-c2nnc(NS(=O)(=O)c3nnc(NC(=O)c4ccccc4C)s3)s2)cc1 ZINC000222963667 569895585 /nfs/dbraw/zinc/89/55/85/569895585.db2.gz GOEHBNVDWIJZRY-UHFFFAOYSA-N 0 2 472.577 3.727 40 0 JHABLN O=C([O-])c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+]2CCOCC2)o1 ZINC000223200944 569903240 /nfs/dbraw/zinc/90/32/40/569903240.db2.gz YFMKRIWHIOVXQJ-RPWUZVMVSA-N 0 2 492.601 3.735 40 0 JHABLN CCC(=O)N1CCc2cc(S(=O)(=O)Nc3nnc(SCc4ccccc4)s3)ccc21 ZINC000223410696 569910403 /nfs/dbraw/zinc/91/04/03/569910403.db2.gz ORYKYNUSHIMUBA-UHFFFAOYSA-N 0 2 460.606 3.930 40 0 JHABLN CSc1ccc(S(=O)(=O)Nc2nnc(SC(C)C)s2)cc1C(=O)N1CCCC1 ZINC000223747480 569921957 /nfs/dbraw/zinc/92/19/57/569921957.db2.gz UALSAQSQSKXXKZ-UHFFFAOYSA-N 0 2 458.656 3.797 40 0 JHABLN COc1ccc(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)cc1C(=O)N1CCC(C)CC1 ZINC000225613230 570009582 /nfs/dbraw/zinc/00/95/82/570009582.db2.gz PHOZOZHGDCJWSN-UHFFFAOYSA-N 0 2 472.592 3.887 40 0 JHABLN COc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1N1CCCC1=O ZINC000225872935 570025988 /nfs/dbraw/zinc/02/59/88/570025988.db2.gz KQKCQMBWMOXWNL-UHFFFAOYSA-N 0 2 464.956 3.795 40 0 JHABLN C[NH+]1CCN(C(=O)c2ccccc2C(=O)Nc2ccc3nc(SCCC(=O)[O-])sc3c2)CC1 ZINC000408748372 570033180 /nfs/dbraw/zinc/03/31/80/570033180.db2.gz CTMGWTQPUCVUAA-UHFFFAOYSA-N 0 2 484.603 3.503 40 0 JHABLN OC(c1cccs1)=C1[C@H](c2ccc(Br)cc2)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000013545815 555489762 /nfs/dbraw/zinc/48/97/62/555489762.db2.gz FOHCEMWNWDBGGA-XUJVJEKNSA-N 0 2 465.316 3.779 40 0 JHABLN COc1cc2c(cc1OC)C(C[C@H]1CN(C(=O)Cc3cccs3)CC[C@H]1CC(=O)[O-])=[NH+]CC2 ZINC000049590402 560083690 /nfs/dbraw/zinc/08/36/90/560083690.db2.gz WSHFNIJBDYJWLH-WMZOPIPTSA-N 0 2 470.591 3.683 40 0 biogenic,in-vitro JHABLN CN1C(=O)N[C@@H](c2ccc(OC(F)F)cc2)C(=C(O)c2cccs2)[C@]1(O)C(F)(F)F ZINC000036419424 569775703 /nfs/dbraw/zinc/77/57/03/569775703.db2.gz UDYDMJVXEOHVTJ-IGCXYCKISA-N 0 2 450.385 3.796 40 0 JHABLN CC(C)OC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(O)c(Br)c2)C1=O ZINC000205733855 569874255 /nfs/dbraw/zinc/87/42/55/569874255.db2.gz KQUBCPDATAGXAZ-VZUCSPMQSA-N 0 2 479.146 3.905 40 0 JHABLN O=C([O-])c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCC[NH+]3CCOCC3)o2)cc1 ZINC000223201388 569903217 /nfs/dbraw/zinc/90/32/17/569903217.db2.gz OGLSHLCUPDYMOW-DNQXCXABSA-N 0 2 492.601 3.735 40 0 JHABLN CCCSc1nnc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)s1 ZINC000223364565 569908923 /nfs/dbraw/zinc/90/89/23/569908923.db2.gz PASNHOPWPWXUSR-UHFFFAOYSA-N 0 2 470.642 3.722 40 0 JHABLN CCCSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)s1 ZINC000224106066 569933344 /nfs/dbraw/zinc/93/33/44/569933344.db2.gz CERAYEDYLXAJKP-UHFFFAOYSA-N 0 2 477.018 3.598 40 0 JHABLN CC(C)CSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)s1 ZINC000224296060 569939591 /nfs/dbraw/zinc/93/95/91/569939591.db2.gz SSWODDGCHPIYHC-UHFFFAOYSA-N 0 2 491.045 3.844 40 0 JHABLN COc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(C)cc3)s2)cc1C(=O)N1CCCCC1 ZINC000225817206 570023260 /nfs/dbraw/zinc/02/32/60/570023260.db2.gz RKIIWSUWIWYADN-UHFFFAOYSA-N 0 2 472.592 3.949 40 0 JHABLN Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(Cl)c(O)c(Br)c3)C2=O)c1 ZINC000409093562 570125755 /nfs/dbraw/zinc/12/57/55/570125755.db2.gz AJFSRKGFGFALIL-OVCLIPMQSA-N 0 2 464.703 3.648 40 0 JHABLN C=CCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@@H]2c1ccc(C(=O)[O-])cc1 ZINC000261364691 570168704 /nfs/dbraw/zinc/16/87/04/570168704.db2.gz MYPGGEULLMABRX-KRWDZBQOSA-O 0 2 472.344 3.848 40 0 JHABLN O=S(=O)(c1ccc(S(=O)(=O)N2CCCC2)cc1)N(CCc1ccccc1)Cc1cccs1 ZINC000000922993 553857077 /nfs/dbraw/zinc/85/70/77/553857077.db2.gz XOMULZPBVOQDEI-UHFFFAOYSA-N 0 2 490.672 3.966 40 0 JHABLN O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000026114250 556245013 /nfs/dbraw/zinc/24/50/13/556245013.db2.gz WRTQXFKUWJYZSB-UHFFFAOYSA-N 0 2 491.616 3.586 40 0 JHABLN O=C(Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000026114292 556245159 /nfs/dbraw/zinc/24/51/59/556245159.db2.gz JFPHUJMPPUSUBO-GOSISDBHSA-N 0 2 485.587 3.710 40 0 JHABLN CCOc1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccs2)cc1OCC ZINC000027988766 556311323 /nfs/dbraw/zinc/31/13/23/556311323.db2.gz MFPMFJUIMILCNQ-FCEWJHQRSA-N 0 2 458.458 3.649 40 0 JHABLN O=C([O-])c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCC[NH+]3CCOCC3)o2)c1 ZINC000223201253 569903214 /nfs/dbraw/zinc/90/32/14/569903214.db2.gz HCTYZCRRKRWELT-BJKOFHAPSA-N 0 2 492.601 3.735 40 0 JHABLN CC(=O)N[C@H]1C[C@@H](C(=O)[O-])[N@H+](CC(=O)N2c3ccccc3C(C)=CC2(C)C)[C@H]1c1ccccc1 ZINC000257320414 570144545 /nfs/dbraw/zinc/14/45/45/570144545.db2.gz VWRYQRRGICITSY-RSEQLOHWSA-N 0 2 461.562 3.620 40 0 JHABLN CC(=O)N[C@H]1C[C@@H](C(=O)[O-])[N@@H+](CC(=O)N2c3ccccc3C(C)=CC2(C)C)[C@H]1c1ccccc1 ZINC000257320414 570144546 /nfs/dbraw/zinc/14/45/46/570144546.db2.gz VWRYQRRGICITSY-RSEQLOHWSA-N 0 2 461.562 3.620 40 0 JHABLN CSc1cccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NCC(=O)[O-])n2)c1 ZINC000329024917 570182177 /nfs/dbraw/zinc/18/21/77/570182177.db2.gz PDOLIAPFLZODIJ-UHFFFAOYSA-N 0 2 450.442 3.848 40 0 JHABLN CCOC(=O)c1c(NS(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)sc2c1CCCC2 ZINC000020106740 555640175 /nfs/dbraw/zinc/64/01/75/555640175.db2.gz DOJDDOPRCRQRPZ-UHFFFAOYSA-N 0 2 478.592 3.740 40 0 JHABLN COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(Cl)c1Cl ZINC000030865152 556383228 /nfs/dbraw/zinc/38/32/28/556383228.db2.gz WGLSQLXOHXECRA-UHFFFAOYSA-N 0 2 488.374 3.999 40 0 JHABLN COc1ccc(NC(=O)COc2ccccc2C=C2C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1 ZINC000033615780 569628876 /nfs/dbraw/zinc/62/88/76/569628876.db2.gz DDHSCYNYDALYBY-STZFKDTASA-N 0 2 487.468 3.925 40 0 JHABLN O=C([O-])c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCC[NH+]3CCOCC3)o2)cc1 ZINC000223201496 569903238 /nfs/dbraw/zinc/90/32/38/569903238.db2.gz OGLSHLCUPDYMOW-BJKOFHAPSA-N 0 2 492.601 3.735 40 0 JHABLN 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