smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)NCCOC)c4ccccc34)C(=O)NC2=S)cc1 ZINC000006089857 552532884 /nfs/dbraw/zinc/53/28/84/552532884.db2.gz JHFGCUDNDIKOER-KGENOOAVSA-N 0 1 506.584 2.634 40 10 KFCBMN CCc1ccccc1N1C(=O)/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)C(=O)NC1=S ZINC000008722746 553130250 /nfs/dbraw/zinc/13/02/50/553130250.db2.gz DEXGSZXUAMEZOI-QNGOZBTKSA-N 0 1 502.596 2.894 40 10 KFCBMN COC(=O)COc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1OC ZINC000015012292 553525577 /nfs/dbraw/zinc/52/55/77/553525577.db2.gz QZZSUZWKZBQMJO-DHDCSXOGSA-N 0 1 505.346 2.841 40 10 KFCBMN CC(=Cc1ccccc1)C=C1SC(=S)N([C@H]2CC(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)C1=O ZINC000016805947 553583223 /nfs/dbraw/zinc/58/32/23/553583223.db2.gz WUPADEVDLVABFU-LJWICLCPSA-N 0 1 513.622 2.814 40 10 KFCBMN CC(=Cc1ccccc1)C=C1SC(=S)N(C2CC(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)C1=O ZINC000016805947 553583222 /nfs/dbraw/zinc/58/32/22/553583222.db2.gz WUPADEVDLVABFU-LJWICLCPSA-N 0 1 513.622 2.814 40 10 KFCBMN COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)/C=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1 ZINC000021595375 553714700 /nfs/dbraw/zinc/71/47/00/553714700.db2.gz RINHYSWXJPCJOW-XBXARRHUSA-N 0 1 509.563 2.622 40 10 KFCBMN COCCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CCN(Cc3ccccc3)CC2)SC1=S ZINC000027016324 553823140 /nfs/dbraw/zinc/82/31/40/553823140.db2.gz PCWZQZRICYUHLO-HEHNFIMWSA-N 0 1 521.668 2.864 40 10 KFCBMN CC[C@]1(O)C[C@H](O[C@@H]2C[C@H]([NH+](C)C)[C@H](O[C@@H]3C[C@H](O)[C@H](O[C@@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c([O-])c3c(cc2[C@@H]1C(=O)OC)C(=O)c1c(O)ccc(O)c1C3=O ZINC000085431578 553682005 /nfs/dbraw/zinc/68/20/05/553682005.db2.gz STUJMJDONFVTGM-WEYMSSJYSA-N 0 1 827.877 2.863 40 10 KFCBMN COc1ccc(N2CCN(CCCn3c(=O)c4c(nc5n4c(C)c(C)n5C(C)C)n(C)c3=O)CC2)cc1 ZINC000096306561 553749076 /nfs/dbraw/zinc/74/90/76/553749076.db2.gz XXFBAMBVAZYZPY-UHFFFAOYSA-N 0 1 507.639 2.568 40 10 KFCBMN CC(=Cc1ccccc1)C=C1SC(=S)N([C@@H]2CC(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)C1=O ZINC000100912632 554518323 /nfs/dbraw/zinc/51/83/23/554518323.db2.gz WUPADEVDLVABFU-BEUYGYBQSA-N 0 1 513.622 2.814 40 10 KFCBMN CC(=Cc1ccccc1)C=C1SC(=S)N(C2CC(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)C1=O ZINC000100912632 554518320 /nfs/dbraw/zinc/51/83/20/554518320.db2.gz WUPADEVDLVABFU-BEUYGYBQSA-N 0 1 513.622 2.814 40 10 KFCBMN COc1cc(N2C(=O)C(=CNc3ccccc3NC(=O)C(F)(F)F)C(=O)NC2=S)cc(OC)c1OC ZINC000100954456 554538636 /nfs/dbraw/zinc/53/86/36/554538636.db2.gz XVKMTDXYWUIFEJ-BENRWUELSA-N 0 1 524.477 2.957 40 10 KFCBMN COc1ccc(N2CCN(CCCNC(=O)CCc3nnc4n3c3ccccc3c(=O)n4CC(C)C)CC2)cc1 ZINC000101533149 554795271 /nfs/dbraw/zinc/79/52/71/554795271.db2.gz LPFLVEWDOGYSSJ-UHFFFAOYSA-N 0 1 545.688 2.970 40 10 KFCBMN COc1ccc(CCN2C(=O)NC(=O)C(=CNc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1OC ZINC000102560854 1059787985 /nfs/dbraw/zinc/78/79/85/1059787985.db2.gz RJVZFTWXHLLSNV-CYVLTUHYSA-N 0 1 505.531 2.959 40 10 KFCBMN COc1cc(N2C(=O)C(=CNc3c(C)n(C)n(-c4ccccc4)c3=O)C(=O)NC2=S)cc(OC)c1OC ZINC000102590610 1059787846 /nfs/dbraw/zinc/78/78/46/1059787846.db2.gz ZGTQNTKZQFBZKU-LGMDPLHJSA-N 0 1 523.571 2.665 40 10 KFCBMN COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=S)N(c2cc(OC)ccc2OC)C1=O ZINC000102620616 1059787929 /nfs/dbraw/zinc/78/79/29/1059787929.db2.gz RMJJGJQQXXAXLZ-LYDJUCFBSA-N 0 1 508.556 2.602 40 10 KFCBMN COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=S)N(c2cc(OC)ccc2OC)C1=O ZINC000102620621 1059787750 /nfs/dbraw/zinc/78/77/50/1059787750.db2.gz RMJJGJQQXXAXLZ-BLMOFCDVSA-N 0 1 508.556 2.602 40 10 KFCBMN CCc1ccc2c(c1)[C@]1(N[C@@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(CCc4ccc(OC)c(OC)c4)C(=O)[C@@H]31)C(=O)N2 ZINC000103518786 555424353 /nfs/dbraw/zinc/42/43/53/555424353.db2.gz KJDQGMIITGVSAH-QRGRHKGWSA-N 0 1 571.630 2.883 40 10 KFCBMN CCc1ccc2c(c1)[C@@]1(N[C@@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(CCc4ccc(OC)c(OC)c4)C(=O)[C@@H]31)C(=O)N2 ZINC000103518789 555424207 /nfs/dbraw/zinc/42/42/07/555424207.db2.gz KJDQGMIITGVSAH-KJOBAELXSA-N 0 1 571.630 2.883 40 10 KFCBMN COc1ccc(CCN2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(N[C@H]3Cc3ccc(O)c(O)c3)C(=O)Nc3ccc(Cl)cc32)cc1OC ZINC000103521088 555426166 /nfs/dbraw/zinc/42/61/66/555426166.db2.gz OHEMAVIQDGBOJN-BTANPKBMSA-N 0 1 578.021 2.974 40 10 KFCBMN COc1ccc(CCN2C(=O)[C@H]3[C@@H](Cc4ccc(O)c(O)c4)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1OC ZINC000103521093 555426573 /nfs/dbraw/zinc/42/65/73/555426573.db2.gz OHEMAVIQDGBOJN-DSTBRJMRSA-N 0 1 578.021 2.974 40 10 KFCBMN Cc1cc2c(c(Cl)c1)NC(=O)[C@]21N[C@@H](Cc2ccc(O)c(O)c2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000103530676 555430892 /nfs/dbraw/zinc/43/08/92/555430892.db2.gz HPHNEOJMOVENCK-FULDZWAESA-N 0 1 561.978 2.999 40 10 KFCBMN Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21N[C@@H](Cc2ccc(O)c(O)c2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000103530683 555431109 /nfs/dbraw/zinc/43/11/09/555431109.db2.gz HPHNEOJMOVENCK-TXCBALMISA-N 0 1 561.978 2.999 40 10 KFCBMN COC(=O)COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1I ZINC000103851944 571365091 /nfs/dbraw/zinc/36/50/91/571365091.db2.gz LFJZEIYRZDJKGS-XYOKQWHBSA-N 0 1 540.310 2.813 40 10 KFCBMN COC(=O)COc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1OC ZINC000103852124 571365323 /nfs/dbraw/zinc/36/53/23/571365323.db2.gz HTEQHFJASGOZON-KPKJPENVSA-N 0 1 523.336 2.980 40 10 KFCBMN COC(=O)COc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1OC ZINC000103852159 571365338 /nfs/dbraw/zinc/36/53/38/571365338.db2.gz WRSJQKQFBOTGQX-KPKJPENVSA-N 0 1 570.336 2.822 40 10 KFCBMN COC(=O)COc1cc(Br)c(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1OC ZINC000103852249 571365480 /nfs/dbraw/zinc/36/54/80/571365480.db2.gz FAKWDGJSMRMYNZ-KPKJPENVSA-N 0 1 523.336 2.980 40 10 KFCBMN CCOc1ccc(NC(=O)C(=NNc2ccc(S(=O)(=O)N[C@H]3ON[C@@H](C)[C@H]3C)cc2)C(C)=O)cc1 ZINC000104124217 571374424 /nfs/dbraw/zinc/37/44/24/571374424.db2.gz KOXFRJDYKODYFV-CCYVDECQSA-N 0 1 503.581 2.929 40 10 KFCBMN CCOc1ccc(NC(=O)C(=NNc2ccc(S(=O)(=O)N[C@H]3ON[C@@H](C)[C@H]3C)cc2)C(C)=O)cc1 ZINC000104124222 571374422 /nfs/dbraw/zinc/37/44/22/571374422.db2.gz KOXFRJDYKODYFV-XOLREESZSA-N 0 1 503.581 2.929 40 10 KFCBMN CCOc1ccc(NC(=O)C(=NNc2ccc(S(=O)(=O)N[C@H]3ON[C@@H](C)[C@H]3C)cc2)C(C)=O)cc1 ZINC000104124224 571374392 /nfs/dbraw/zinc/37/43/92/571374392.db2.gz KOXFRJDYKODYFV-PKBYBAGWSA-N 0 1 503.581 2.929 40 10 KFCBMN CCOc1ccc(NC(=O)C(=NNc2ccc(S(=O)(=O)N[C@H]3ON[C@@H](C)[C@H]3C)cc2)C(C)=O)cc1 ZINC000104124229 571374432 /nfs/dbraw/zinc/37/44/32/571374432.db2.gz KOXFRJDYKODYFV-LXXFUBGGSA-N 0 1 503.581 2.929 40 10 KFCBMN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000104607840 571381687 /nfs/dbraw/zinc/38/16/87/571381687.db2.gz LKINLZDUZGCKBE-NTWBUQQASA-N 0 1 590.706 2.524 40 10 KFCBMN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000104607845 571381641 /nfs/dbraw/zinc/38/16/41/571381641.db2.gz LKINLZDUZGCKBE-XKGHIZKOSA-N 0 1 590.706 2.524 40 10 KFCBMN C[C@@H]1CCC[NH+](Cc2c([O-])c(C[N@H+]3CCC[C@H](C)C3)c3occ(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)c(=O)c3c2[O-])C1 ZINC000150344932 571459578 /nfs/dbraw/zinc/45/95/78/571459578.db2.gz JWVPRIUMDUETIT-QMGZIDCMSA-N 0 1 654.757 2.514 40 10 KFCBMN C[C@@H]1CCC[NH+](Cc2c([O-])c(C[N@@H+]3CCC[C@H](C)C3)c3occ(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)c(=O)c3c2[O-])C1 ZINC000150344932 571459576 /nfs/dbraw/zinc/45/95/76/571459576.db2.gz JWVPRIUMDUETIT-QMGZIDCMSA-N 0 1 654.757 2.514 40 10 KFCBMN C[C@@H]1CCC[N@@H+](Cc2c([O-])c(C[NH+]3CCC[C@H](C)C3)c3occ(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)c(=O)c3c2[O-])C1 ZINC000150344932 571459575 /nfs/dbraw/zinc/45/95/75/571459575.db2.gz JWVPRIUMDUETIT-QMGZIDCMSA-N 0 1 654.757 2.514 40 10 KFCBMN C[C@H]1CCC[NH+](Cc2c([O-])c(C[N@H+]3CCC[C@H](C)C3)c3occ(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)c(=O)c3c2[O-])C1 ZINC000150344934 571459632 /nfs/dbraw/zinc/45/96/32/571459632.db2.gz JWVPRIUMDUETIT-XDJLFPQVSA-N 0 1 654.757 2.514 40 10 KFCBMN C[C@H]1CCC[NH+](Cc2c([O-])c(C[N@@H+]3CCC[C@H](C)C3)c3occ(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)c(=O)c3c2[O-])C1 ZINC000150344934 571459630 /nfs/dbraw/zinc/45/96/30/571459630.db2.gz JWVPRIUMDUETIT-XDJLFPQVSA-N 0 1 654.757 2.514 40 10 KFCBMN C[C@H]1CCC[NH+](Cc2c([O-])c(C[N@@H+]3CCC[C@H](C)C3)c([O-])c3c(=O)c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)coc23)C1 ZINC000150344934 571459628 /nfs/dbraw/zinc/45/96/28/571459628.db2.gz JWVPRIUMDUETIT-XDJLFPQVSA-N 0 1 654.757 2.514 40 10 KFCBMN COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000223894800 571569749 /nfs/dbraw/zinc/56/97/49/571569749.db2.gz RBDXEIYFUFAREJ-UHFFFAOYSA-N 0 1 514.692 2.871 40 10 KFCBMN CN1CCN(c2ccc(CNS(=O)(=O)c3nnc(NC(=O)c4ccccc4Cl)s3)cc2)CC1 ZINC000225148332 571652213 /nfs/dbraw/zinc/65/22/13/571652213.db2.gz JWAQVBRSJQZBJO-UHFFFAOYSA-N 0 1 507.041 2.674 40 10 KFCBMN CN1CCN(c2ccc(CNS(=O)(=O)c3nnc(NC(=O)c4ccc(Cl)cc4)s3)cc2)CC1 ZINC000225625720 571977297 /nfs/dbraw/zinc/97/72/97/571977297.db2.gz XIABOHQYXSDIGY-UHFFFAOYSA-N 0 1 507.041 2.674 40 10 KFCBMN C[C@@H]1CCC[NH+](Cc2c([O-])c(C[N@H+]3CCC[C@@H](C)C3)c3occ(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)c(=O)c3c2[O-])C1 ZINC000226744427 572140447 /nfs/dbraw/zinc/14/04/47/572140447.db2.gz JWVPRIUMDUETIT-QBRYNYCPSA-N 0 1 654.757 2.514 40 10 KFCBMN C[C@@H]1CCC[NH+](Cc2c([O-])c(C[N@@H+]3CCC[C@@H](C)C3)c3occ(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)c(=O)c3c2[O-])C1 ZINC000226744427 572140446 /nfs/dbraw/zinc/14/04/46/572140446.db2.gz JWVPRIUMDUETIT-QBRYNYCPSA-N 0 1 654.757 2.514 40 10 KFCBMN C[C@@H]1CCC[NH+](Cc2c([O-])c(C[N@@H+]3CCC[C@@H](C)C3)c([O-])c3c(=O)c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)coc23)C1 ZINC000226744427 572140444 /nfs/dbraw/zinc/14/04/44/572140444.db2.gz JWVPRIUMDUETIT-QBRYNYCPSA-N 0 1 654.757 2.514 40 10 KFCBMN 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