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(Cn1cc(/C=C2/C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c2ccccc21)N1CCOCC1 ZINC000009259795 553228037 /nfs/dbraw/zinc/22/80/37/553228037.db2.gz LZFAUOBBWCQYAD-ODLFYWEKSA-N 0 2 502.483 1.895 40 10 KDCBLN CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000059091611 554377277 /nfs/dbraw/zinc/37/72/77/554377277.db2.gz ZACGCIJOSAVHQF-MPODBYEKSA-N 0 2 609.506 1.446 40 10 in-vitro KDCBLN O=C1NC(=O)C(=CNNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC(c3ccccc3)CC2)C(=O)N1 ZINC000059490016 554398637 /nfs/dbraw/zinc/39/86/37/554398637.db2.gz CKTWXUSNIQCTTQ-UHFFFAOYSA-N 0 2 514.520 1.330 40 10 KDCBLN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1OCC ZINC000100165798 554236527 /nfs/dbraw/zinc/23/65/27/554236527.db2.gz RHWDODCVWVVWAM-UHFFFAOYSA-N 0 2 564.507 1.398 40 10 KDCBLN O=c1[nH]c(=S)n(-c2ccc(Cl)cc2)c(O)c1C=C1C(=O)NC(=O)N(c2ccc3c(c2)OCO3)C1=O ZINC000103845569 571363201 /nfs/dbraw/zinc/36/32/01/571363201.db2.gz PUNFBHNHMVRISQ-MAUPQMMJSA-N 0 2 512.887 1.642 40 10 KDCBLN O=c1[nH]c(=S)n(-c2ccc(Cl)cc2)c(O)c1C=C1C(=O)NC(=O)N(c2ccc3c(c2)OCO3)C1=O ZINC000103845574 571363285 /nfs/dbraw/zinc/36/32/85/571363285.db2.gz PUNFBHNHMVRISQ-CZAWJFPGSA-N 0 2 512.887 1.642 40 10 KDCBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(S(=O)(=O)N4CCOCC4)cc3C)C2=O)cc1 ZINC000408530181 572170868 /nfs/dbraw/zinc/17/08/68/572170868.db2.gz IXUUKBWNUPOGPE-RGEXLXHISA-N 0 2 500.533 1.603 40 10 KDCBLN CCc1ccccc1N1C(=O)NC(=O)C(=CNc2cc3c(cc2N2CCOCC2)n(C)c(=O)n3C)C1=O ZINC000408530538 572172391 /nfs/dbraw/zinc/17/23/91/572172391.db2.gz JDAXLUUGZYDRMI-BMRADRMJSA-N 0 2 504.547 1.855 40 10 KDCBLN COc1cc(NS(=O)(=O)c2ccc(NC=C3C(=O)NC(=O)N(c4ccccc4OC)C3=O)cc2)nc(OC)n1 ZINC000408532933 572181667 /nfs/dbraw/zinc/18/16/67/572181667.db2.gz NDPKRLLUYXLDHF-DTQAZKPQSA-N 0 2 554.541 1.882 40 10 KDCBLN Cc1cccc(N2C(=O)NC(=O)C(=CNc3cc4c(cc3N3CCOCC3)n(C)c(=O)n4C)C2=O)c1C ZINC000408533912 572184925 /nfs/dbraw/zinc/18/49/25/572184925.db2.gz PNKRQWMIPVQTHF-VKAVYKQESA-N 0 2 504.547 1.909 40 10 KDCBLN Cn1c2cc(NC=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)c(N3CCOCC3)cc2n(C)c1=O ZINC000408535029 572187689 /nfs/dbraw/zinc/18/76/89/572187689.db2.gz SECVDBQQJVUPCW-SSZFMOIBSA-N 0 2 510.938 1.946 40 10 KDCBLN COc1ccccc1N1C(=O)NC(=O)C(=CNN2C(=O)c3cccc4c(N5CCOCC5)ccc(c43)C2=O)C1=O ZINC000408536378 572191219 /nfs/dbraw/zinc/19/12/19/572191219.db2.gz WIYYPIFUHWDGBN-XDJHFCHBSA-N 0 2 541.520 1.953 40 10 KDCBLN COc1ccccc1N1C(=O)NC(=O)C(=CNc2cc3c(cc2N2CCOCC2)n(C)c(=O)n3C)C1=O ZINC000408537232 572193733 /nfs/dbraw/zinc/19/37/33/572193733.db2.gz ZOGYNCOXZRILEN-CCEZHUSRSA-N 0 2 506.519 1.301 40 10 KDCBLN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(I)c1OCC(N)=O ZINC000409217804 1066210832 /nfs/dbraw/zinc/21/08/32/1066210832.db2.gz BUHPIIVWHIORRU-VGOFMYFVSA-N 0 2 551.293 1.926 40 10 KDCBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(I)c1OCC(N)=O ZINC000409219704 1066403352 /nfs/dbraw/zinc/40/33/52/1066403352.db2.gz PEURSKJWYVAKIT-NTUHNPAUSA-N 0 2 521.267 1.830 40 10 KDCBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(I)c1OCC(N)=O ZINC000409219713 1066403383 /nfs/dbraw/zinc/40/33/83/1066403383.db2.gz UERPUTMIXHJVJB-AWNIVKPZSA-N 0 2 539.257 1.969 40 10 KDCBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(I)c1OCC(N)=O ZINC000409219751 1066403419 /nfs/dbraw/zinc/40/34/19/1066403419.db2.gz PVEZMMOTNHSQQH-AWNIVKPZSA-N 0 2 566.264 1.739 40 10 KDCBLN COC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)ccc3OCC(N)=O)C2=O)cc1 ZINC000409220382 1066403401 /nfs/dbraw/zinc/40/34/01/1066403401.db2.gz YILWXDIRYGPPMM-OQLLNIDSSA-N 0 2 502.277 1.766 40 10 KDCBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(Br)c1OCC(N)=O ZINC000409222130 1066403249 /nfs/dbraw/zinc/40/32/49/1066403249.db2.gz ABPVKLXXSSAEHX-WLRTZDKTSA-N 0 2 519.264 1.896 40 10 KDCBLN COC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(I)c(OCC(N)=O)c(OC)c3)C2=O)cc1 ZINC000409222435 1066403219 /nfs/dbraw/zinc/40/32/19/1066403219.db2.gz DATSBVHVRQLGAV-VGOFMYFVSA-N 0 2 579.303 1.617 40 10 KDCBLN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(OCC(N)=O)c(OC)c3)C2=O)cc1 ZINC000409223087 1066210714 /nfs/dbraw/zinc/21/07/14/1066210714.db2.gz GHMRQJFYAWDZMN-VGOFMYFVSA-N 0 2 504.293 1.997 40 10 KDCBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(I)c1OCC(N)=O ZINC000409224151 1066403506 /nfs/dbraw/zinc/40/35/06/1066403506.db2.gz KYSQOFCOZDTUOC-AWNIVKPZSA-N 0 2 537.266 1.536 40 10 KDCBLN COC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(OCC(N)=O)c(OC)c3)C2=O)cc1 ZINC000409224603 1066210768 /nfs/dbraw/zinc/21/07/68/1066210768.db2.gz MRYQFOLGYLZPNE-VGOFMYFVSA-N 0 2 532.303 1.775 40 10 KDCBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(Br)c1OCC(N)=O ZINC000409226382 1066403286 /nfs/dbraw/zinc/40/32/86/1066403286.db2.gz VOQPOCXOKPDLET-AWNIVKPZSA-N 0 2 519.264 1.896 40 10 KDCBLN COC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(N)=O)c(Br)c3)C2=O)cc1 ZINC000409226518 1066403528 /nfs/dbraw/zinc/40/35/28/1066403528.db2.gz ULVBKAZZQWCMIE-RIYZIHGNSA-N 0 2 502.277 1.766 40 10 KDCBLN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(I)c(OCC(N)=O)c(OC)c3)C2=O)cc1 ZINC000409226810 1066403453 /nfs/dbraw/zinc/40/34/53/1066403453.db2.gz VWYLTMDMBRWUBN-VGOFMYFVSA-N 0 2 551.293 1.839 40 10 KDCBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(I)c1OCC(N)=O ZINC000409227330 1066403314 /nfs/dbraw/zinc/40/33/14/1066403314.db2.gz XRQFMXAWCYNGDL-WLRTZDKTSA-N 0 2 566.264 1.739 40 10 KDCBLN