smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(C)n1-c1cc(C)cc(C)c1 ZINC000059182178 571087541 /nfs/dbraw/zinc/08/75/41/571087541.db2.gz FFNISESMMUUXLF-LICLKQGHSA-N -1 1 367.474 3.808 40 10 FHCBMM Cc1ccc(-n2cccc2/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1C ZINC000033580449 571309684 /nfs/dbraw/zinc/30/96/84/571309684.db2.gz NUDPDEBKQDRVLR-ZHZULCJRSA-N -1 1 357.413 3.556 40 10 FHCBMM O=C(Oc1ccc(/C=C2/SC(=S)[N-]C2=O)cc1)c1ccc(F)cc1 ZINC000113830367 570825314 /nfs/dbraw/zinc/82/53/14/570825314.db2.gz PLMKLJXLJHQABI-NTEUORMPSA-N -1 1 359.403 3.534 40 10 FHCBMM Cc1ccc(C)n1-c1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1 ZINC000058850533 571086013 /nfs/dbraw/zinc/08/60/13/571086013.db2.gz DGCICPYZEABTOA-UHFFFAOYSA-N -1 1 371.418 3.803 40 10 FHCBMM Cc1cc([C@@H]2NC[C@H](C(=O)[O-])S2)c(C)n1-c1ccc(C)c(Cl)c1 ZINC000408979868 570707767 /nfs/dbraw/zinc/70/77/67/570707767.db2.gz STNIKPCWKXKGEW-HZPDHXFCSA-N -1 1 350.871 3.844 40 10 FHCBMM Cc1cc([C@@H]2NC[C@@H](C(=O)[O-])S2)c(C)n1-c1cccc(Cl)c1C ZINC000408980476 570707979 /nfs/dbraw/zinc/70/79/79/570707979.db2.gz WUUDKPAJBVLEHY-JKSUJKDBSA-N -1 1 350.871 3.844 40 10 FHCBMM O=C1[N-]C(=S)S/C1=C/c1coc2c(Cl)cc(Cl)cc2c1=O ZINC000409386286 570756227 /nfs/dbraw/zinc/75/62/27/570756227.db2.gz MIIPKTOSWAPRNE-XLUWADSXSA-N -1 1 358.227 3.589 40 10 FHCBMM COC(=O)c1ccc(-c2ccc(C=C3SC(=S)[N-]C3=O)o2)c(C)c1 ZINC000408814630 263498487 /nfs/dbraw/zinc/49/84/87/263498487.db2.gz GCMQZKKRKKMKMW-ZSOIEALJSA-N -1 1 359.428 3.530 40 10 FHCBMM COC(=O)c1ccc(N=Cc2c(C)[n-]n(-c3cccc(Cl)c3)c2=O)cc1 ZINC000101114464 570523436 /nfs/dbraw/zinc/52/34/36/570523436.db2.gz KRQBZSHPIYCRIY-GZTJUZNOSA-N -1 1 369.808 3.845 40 10 FHCBMM Cc1cc(-c2ccc(C=C3SC(=S)[N-]C3=O)o2)cc([N+](=O)[O-])c1C ZINC000408818039 570689600 /nfs/dbraw/zinc/68/96/00/570689600.db2.gz OTOYHGFUKJGQBI-AUWJEWJLSA-N -1 1 360.416 3.960 40 10 FHCBMM Cc1cc([C@H]2NC[C@H](C(=O)[O-])S2)c(C)n1-c1ccc(C)c(Cl)c1 ZINC000408979865 570707422 /nfs/dbraw/zinc/70/74/22/570707422.db2.gz STNIKPCWKXKGEW-CVEARBPZSA-N -1 1 350.871 3.844 40 10 FHCBMM Cc1cc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C(C)C)cc1O ZINC000026786630 571008194 /nfs/dbraw/zinc/00/81/94/571008194.db2.gz SZVKWKZDBYNKTD-UHFFFAOYSA-N -1 1 350.396 3.533 40 10 FHCBMM CCOc1cc(C)c(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1C(C)C ZINC000033534028 571084839 /nfs/dbraw/zinc/08/48/39/571084839.db2.gz XKFCDDDMZMQQKS-UYRXBGFRSA-N -1 1 364.445 3.979 40 10 FHCBMM Nc1ccc2cc(S(=O)(=O)[O-])cc(O)c2c1/N=N/c1ccc(F)cc1 ZINC000004523122 204144433 /nfs/dbraw/zinc/14/44/33/204144433.db2.gz CVERVAOQWHKUFS-FMQUCBEESA-N -1 1 361.354 3.929 40 10 FHCBMM Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1-c1ccc(C)c([N+](=O)[O-])c1 ZINC000409002174 570711039 /nfs/dbraw/zinc/71/10/39/570711039.db2.gz YOQKWYPYNHMHIQ-CHHVJCJISA-N -1 1 373.459 3.800 40 10 FHCBMM Cc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(C)n1-c1ccc(C)c(C)c1 ZINC000059182174 571087389 /nfs/dbraw/zinc/08/73/89/571087389.db2.gz JKMQJVICOSYNOB-LICLKQGHSA-N -1 1 367.474 3.808 40 10 FHCBMM Cc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c(C)n1-c1ccccc1C ZINC000033725238 571309824 /nfs/dbraw/zinc/30/98/24/571309824.db2.gz NBUJJOXBHAOJIL-ZHZULCJRSA-N -1 1 371.440 3.864 40 10 FHCBMM S=c1[n-]nc(-c2ccccc2)n1NCc1ccc(N2CCCC2)cc1 ZINC000008436415 263354051 /nfs/dbraw/zinc/35/40/51/263354051.db2.gz UILQTAZMCYAMPZ-UHFFFAOYSA-N -1 1 351.479 3.952 40 10 FHCBMM O=C1[N-]C(=S)NC1=CC1=CC(=NNc2cccc(Cl)c2)C=CC1=O ZINC000408726043 570679373 /nfs/dbraw/zinc/67/93/73/570679373.db2.gz OWBHWAJXZWVZFQ-KQCHVEBDSA-N -1 1 358.810 3.806 40 10 FHCBMM O=C1[N-]C(=S)S/C1=C/c1ccc(Sc2nc3ccccc3[nH]2)o1 ZINC000408768255 570685228 /nfs/dbraw/zinc/68/52/28/570685228.db2.gz VLEABPPQMNHSFE-YRNVUSSQSA-N -1 1 359.457 3.796 40 10 FHCBMM CCCOc1ccc(C=C2SC(=S)[N-]C2=O)cc1Br ZINC000409330254 570750300 /nfs/dbraw/zinc/75/03/00/570750300.db2.gz KKDKQTVNDCUKIX-YRNVUSSQSA-N -1 1 358.282 3.727 40 10 FHCBMM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1cccc(Br)c1O ZINC000102570226 209237889 /nfs/dbraw/zinc/23/78/89/209237889.db2.gz LVSFNHWACDBNNL-JLHYYAGUSA-N -1 1 372.222 3.873 40 10 FHCBMM CCN(CC)c1ccc(/C=C2\C(=O)[N-]N(c3ccc(C)c(C)c3)C2=O)cc1 ZINC000003084348 570551392 /nfs/dbraw/zinc/55/13/92/570551392.db2.gz AMSIUXRHMSYVCI-XSFVSMFZSA-N -1 1 363.461 3.611 40 10 FHCBMM COC(=O)c1ccc(C)c(-c2ccc(C=C3SC(=S)[N-]C3=O)o2)c1 ZINC000408809651 570688792 /nfs/dbraw/zinc/68/87/92/570688792.db2.gz IMBZLPKFEVQUJX-ZSOIEALJSA-N -1 1 359.428 3.530 40 10 FHCBMM O=C1[N-]C(=S)S/C1=C\c1cccc(Oc2nc(Cl)ncc2F)c1 ZINC000409328183 570749951 /nfs/dbraw/zinc/74/99/51/570749951.db2.gz PTVKZUVUJCVNIQ-YHYXMXQVSA-N -1 1 367.814 3.550 40 10 FHCBMM O=C1[N-]C(=O)/C(=C\c2cc(Cl)ccc2OCc2ccc(F)cc2)C(=O)N1 ZINC000058822889 571086584 /nfs/dbraw/zinc/08/65/84/571086584.db2.gz YKZZNLALTIZWDA-UHFFFAOYSA-N -1 1 374.755 3.648 40 10 FHCBMM O=C1[N-]C(=O)/C(=C/c2cc(Cl)ccc2OCc2ccc(F)cc2)C(=O)N1 ZINC000058822889 571086585 /nfs/dbraw/zinc/08/65/85/571086585.db2.gz YKZZNLALTIZWDA-UHFFFAOYSA-N -1 1 374.755 3.648 40 10 FHCBMM Cc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(C)n1-c1cccc(C)c1C ZINC000059182176 571087398 /nfs/dbraw/zinc/08/73/98/571087398.db2.gz FGFSINQGUMLKSI-MHWRWJLKSA-N -1 1 367.474 3.808 40 10 FHCBMM Cc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000107882537 571309963 /nfs/dbraw/zinc/30/99/63/571309963.db2.gz JQGCYOHOKQMQGM-STZFKDTASA-N -1 1 371.440 3.864 40 10 FHCBMM CCOc1ccc2ccccc2c1/C=C1\C(=O)[N-]N(c2ccccc2)C1=O ZINC000059475186 571090937 /nfs/dbraw/zinc/09/09/37/571090937.db2.gz BAERXLSYUNBQJX-XMHGGMMESA-N -1 1 358.397 3.700 40 10 FHCBMM O=C(Oc1cccc(/C=C2\SC(=S)[N-]C2=O)c1)c1cccc(F)c1 ZINC000002776053 570768527 /nfs/dbraw/zinc/76/85/27/570768527.db2.gz DXPBWHKQXCBRLZ-ZSOIEALJSA-N -1 1 359.403 3.534 40 10 FHCBMM Cc1cc(C=C2SC(=O)[N-]C2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1C ZINC000106693513 570783592 /nfs/dbraw/zinc/78/35/92/570783592.db2.gz FILQOJHIMGQQKB-NVNXTCNLSA-N -1 1 357.391 3.635 40 10 FHCBMM O=C1[N-]C(=S)NC1=CC1=CC(=NNc2ccccc2Cl)C=CC1=O ZINC000408726014 570679398 /nfs/dbraw/zinc/67/93/98/570679398.db2.gz RIOGOHBYYCAZFB-UIQFGFTRSA-N -1 1 358.810 3.806 40 10 FHCBMM CC1=NN(C(=O)c2ccccc2[O-])C(=O)/C1=C\c1c(O)ccc2ccccc21 ZINC000017838034 570873753 /nfs/dbraw/zinc/87/37/53/570873753.db2.gz FIWQJLIOBZTNFX-ATVHPVEESA-N -1 1 372.380 3.693 40 10 FHCBMM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)c2ccccc2)cc1 ZINC000005260071 207090369 /nfs/dbraw/zinc/09/03/69/207090369.db2.gz KMRBUNMRJDFHCV-UHFFFAOYSA-N -1 1 367.426 3.727 40 10 FHCBMM COC(=O)c1ccc(C)c(-n2c(C)cc(C=C3SC(=O)[N-]C3=O)c2C)c1 ZINC000408810182 570688736 /nfs/dbraw/zinc/68/87/36/570688736.db2.gz ILDOSUVYNSHCHF-SXGWCWSVSA-N -1 1 370.430 3.513 40 10 FHCBMM O=C1[N-]C(=S)S/C1=C/c1ccc(Oc2nc(Cl)ncc2F)cc1 ZINC000015012115 570829294 /nfs/dbraw/zinc/82/92/94/570829294.db2.gz PKOGHEYEGLEZMA-BJMVGYQFSA-N -1 1 367.814 3.550 40 10 FHCBMM O=C1[N-]C(=S)NC(=O)/C1=C\c1ccc(-c2ccccc2C(F)(F)F)o1 ZINC000033998665 263396884 /nfs/dbraw/zinc/39/68/84/263396884.db2.gz WQDYKNAPWGMKLJ-UHFFFAOYSA-N -1 1 366.320 3.720 40 10 FHCBMM O=C1[N-]C(=S)NC(=O)/C1=C/c1ccc(-c2ccccc2C(F)(F)F)o1 ZINC000033998665 263396886 /nfs/dbraw/zinc/39/68/86/263396886.db2.gz WQDYKNAPWGMKLJ-UHFFFAOYSA-N -1 1 366.320 3.720 40 10 FHCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(-c2ccccc2C(F)(F)F)o1 ZINC000033998665 263396889 /nfs/dbraw/zinc/39/68/89/263396889.db2.gz WQDYKNAPWGMKLJ-UHFFFAOYSA-N -1 1 366.320 3.720 40 10 FHCBMM CCCN1C(=O)/C(=C/c2ccc([O-])c(Br)c2)SC1=S ZINC000409350317 263550352 /nfs/dbraw/zinc/55/03/52/263550352.db2.gz XLZAAHFGHAOOAC-XFFZJAGNSA-N -1 1 358.282 3.766 40 10 FHCBMM Cc1ccc(NN=C2C=CC(=O)C(C=C3NC(=S)[N-]C3=O)=C2)cc1C ZINC000408725111 570678518 /nfs/dbraw/zinc/67/85/18/570678518.db2.gz JHBFZTNSKIVGOK-JXUMOHNVSA-N -1 1 352.419 3.770 40 10 FHCBMM CCN1C(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3C)o2)C(=O)[N-]C1=S ZINC000409391673 570755815 /nfs/dbraw/zinc/75/58/15/570755815.db2.gz KNYVQVIIDCCVSN-NTEUORMPSA-N -1 1 374.849 3.555 40 10 FHCBMM CCOC(=O)c1cccc(-n2c(C)cc(C=C3SC(=O)[N-]C3=O)c2C)c1 ZINC000033316925 571084458 /nfs/dbraw/zinc/08/44/58/571084458.db2.gz UUBRCQNMEFPASH-YBEGLDIGSA-N -1 1 370.430 3.595 40 10 FHCBMM COc1cc(C)c(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1C(C)C ZINC000033618075 571309660 /nfs/dbraw/zinc/30/96/60/571309660.db2.gz ATIYMZPACBSOLV-PDGQHHTCSA-N -1 1 350.418 3.588 40 10 FHCBMM O=C1[N-]C(=S)S/C1=C\c1ccc(OCc2nc3ccccc3[nH]2)cc1 ZINC000408752329 570690452 /nfs/dbraw/zinc/69/04/52/570690452.db2.gz HUYOXQXRWMQAFS-DHDCSXOGSA-N -1 1 367.455 3.631 40 10 FHCBMM Cc1cc(-c2ccc(C=C3SC(=S)[N-]C3=O)o2)c([N+](=O)[O-])cc1C ZINC000003205856 570770232 /nfs/dbraw/zinc/77/02/32/570770232.db2.gz JJXTYDVLFCRKTO-VGOFMYFVSA-N -1 1 360.416 3.960 40 10 FHCBMM C=CCn1c(C)c(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c2ccccc21 ZINC000034881289 571309850 /nfs/dbraw/zinc/30/98/50/571309850.db2.gz CWNGLZZXSUEGBB-RGEXLXHISA-N -1 1 357.413 3.597 40 10 FHCBMM CC(C)Oc1ccc(C=C2SC(=S)[N-]C2=O)cc1Br ZINC000409346951 570752045 /nfs/dbraw/zinc/75/20/45/570752045.db2.gz OXADRPZMJAQTPZ-IZZDOVSWSA-N -1 1 358.282 3.725 40 10 FHCBMM C=CCOc1ccc2ccccc2c1/C=C1/C(=O)[N-]N(c2ccccc2)C1=O ZINC000033400565 571309670 /nfs/dbraw/zinc/30/96/70/571309670.db2.gz WOVDKKIITSMHDX-HKWRFOASSA-N -1 1 370.408 3.866 40 10 FHCBMM Cc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c(C)n1Cc1ccccc1 ZINC000107958577 571309954 /nfs/dbraw/zinc/30/99/54/571309954.db2.gz UFECYZNNAMRTJP-STZFKDTASA-N -1 1 371.440 3.615 40 10 FHCBMM Cc1cc(/C=C2\NC(=O)[N-]C2=O)c(C)n1-c1cc(Cl)ccc1Cl ZINC000408811983 570689064 /nfs/dbraw/zinc/68/90/64/570689064.db2.gz MESFBLXTWAATJY-MLPAPPSSSA-N -1 1 350.205 3.581 40 10 FHCBMM Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1C ZINC000408991404 570708780 /nfs/dbraw/zinc/70/87/80/570708780.db2.gz NULQQTDAMBDDMD-NVNXTCNLSA-N -1 1 373.459 3.800 40 10 FHCBMM O=C1[N-]C(=S)NC(=O)/C1=C\c1cc(Cl)ccc1OCc1ccccc1 ZINC000058822877 571086541 /nfs/dbraw/zinc/08/65/41/571086541.db2.gz DXRUAINSHRZTBT-UHFFFAOYSA-N -1 1 372.833 3.674 40 10 FHCBMM O=C1[N-]C(=S)NC(=O)/C1=C/c1cc(Cl)ccc1OCc1ccccc1 ZINC000058822877 571086544 /nfs/dbraw/zinc/08/65/44/571086544.db2.gz DXRUAINSHRZTBT-UHFFFAOYSA-N -1 1 372.833 3.674 40 10 FHCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1cc(Cl)ccc1OCc1ccccc1 ZINC000058822877 571086548 /nfs/dbraw/zinc/08/65/48/571086548.db2.gz DXRUAINSHRZTBT-UHFFFAOYSA-N -1 1 372.833 3.674 40 10 FHCBMM CCCOc1cc(N(CC)CC)ccc1C=C1SC(=S)[N-]C1=O ZINC000005655677 570966594 /nfs/dbraw/zinc/96/65/94/570966594.db2.gz QCODFAMRPNQUAW-XNTDXEJSSA-N -1 1 350.509 3.810 40 10 FHCBMM O=C1[N-]C(=S)S/C1=C/c1ccccc1OCCOc1ccccc1 ZINC000002993519 571343355 /nfs/dbraw/zinc/34/33/55/571343355.db2.gz XSCCAWUGIUCJJD-FOWTUZBSSA-N -1 1 357.456 3.633 40 10 FHCBMM Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000100148656 210084232 /nfs/dbraw/zinc/08/42/32/210084232.db2.gz QSPJYEVJGCYROP-NTEUORMPSA-N -1 1 372.768 3.672 40 10 FHCBMM CCOC(=O)c1ccc(N=Cc2c(C)[n-]n(-c3cccc(C)c3)c2=O)cc1 ZINC000408526855 570507813 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CC(=O)Nc1c(Oc2ccccc2)cc([O-])c2c1C(=O)c1ccccc1C2=O ZINC000015083000 220147753 /nfs/dbraw/zinc/14/77/53/220147753.db2.gz KOKAQZDQEVMNSG-UHFFFAOYSA-N -1 1 373.364 3.918 40 10 FHCBMM Cc1cc([C@@H]2NC[C@@H](C(=O)[O-])S2)c(C)n1-c1ccc(C)c(Cl)c1 ZINC000408979870 570707983 /nfs/dbraw/zinc/70/79/83/570707983.db2.gz STNIKPCWKXKGEW-JKSUJKDBSA-N -1 1 350.871 3.844 40 10 FHCBMM Cc1cc([C@H]2NC[C@H](C(=O)[O-])S2)c(C)n1-c1cccc(Cl)c1C ZINC000408980472 570707749 /nfs/dbraw/zinc/70/77/49/570707749.db2.gz WUUDKPAJBVLEHY-CVEARBPZSA-N -1 1 350.871 3.844 40 10 FHCBMM CCOC(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccc(C)cc3)c2=O)cc1 ZINC000103875876 222345474 /nfs/dbraw/zinc/34/54/74/222345474.db2.gz MIEWRNAOOGJTRO-UYRXBGFRSA-N -1 1 363.417 3.890 40 10 FHCBMM Cc1cc([C@H]2NC[C@@H](C(=O)[O-])S2)c(C)n1-c1cccc(Cl)c1C ZINC000408980473 570707950 /nfs/dbraw/zinc/70/79/50/570707950.db2.gz WUUDKPAJBVLEHY-HOTGVXAUSA-N -1 1 350.871 3.844 40 10 FHCBMM Cc1c(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c2ccccc2n1C(C)C ZINC000409399592 570756969 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