smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc2ccc(S(=O)(=O)[O-])cc2c(=O)n1-c1ccc(C(=O)NN2C(=O)CS[C@@H]2c2ccccc2O)cc1 ZINC000001659421 551688405 /nfs/dbraw/zinc/68/84/05/551688405.db2.gz VYAFCEHZCPOOEY-RUZDIDTESA-N -1 0 552.590 2.565 40 10 KFCBRM Cc1nc2ccc(S(=O)(=O)[O-])cc2c(=O)n1-c1ccc(C(=O)NN2C(=O)CS[C@H]2c2ccccc2O)cc1 ZINC000006040277 552520897 /nfs/dbraw/zinc/52/08/97/552520897.db2.gz VYAFCEHZCPOOEY-VWLOTQADSA-N -1 0 552.590 2.565 40 10 KFCBRM CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)NCCOC)c4ccccc34)C(=O)[N-]C2=S)cc1 ZINC000006089857 552532881 /nfs/dbraw/zinc/53/28/81/552532881.db2.gz JHFGCUDNDIKOER-KGENOOAVSA-N -1 0 506.584 2.634 40 10 KFCBRM CCc1ccccc1N1C(=O)/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)C(=O)[N-]C1=S ZINC000008722746 553130243 /nfs/dbraw/zinc/13/02/43/553130243.db2.gz DEXGSZXUAMEZOI-QNGOZBTKSA-N -1 0 502.596 2.894 40 10 KFCBRM CCOc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CC(=O)N4CCOCC4)c4ccccc34)C2=O)c1 ZINC000009259935 553227989 /nfs/dbraw/zinc/22/79/89/553227989.db2.gz FPGBOAFEBLHQHK-HMAPJEAMSA-N -1 0 502.527 2.565 40 10 KFCBRM COC(=O)COc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1OC ZINC000015012292 553525575 /nfs/dbraw/zinc/52/55/75/553525575.db2.gz QZZSUZWKZBQMJO-DHDCSXOGSA-N -1 0 505.346 2.841 40 10 KFCBRM CC(C=C1SC(=S)N(C2=C([O-])N(c3ccc(S(N)(=O)=O)cc3)C(=O)C2)C1=O)=Cc1ccccc1 ZINC000016805947 553583220 /nfs/dbraw/zinc/58/32/20/553583220.db2.gz WUPADEVDLVABFU-LJWICLCPSA-N -1 0 513.622 2.814 40 10 KFCBRM O=C([O-])CCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CCN(c3ccccc3)CC2)SC1=S ZINC000026532923 1059784010 /nfs/dbraw/zinc/78/40/10/1059784010.db2.gz KYMQOTKSALJZDJ-KNTRCKAVSA-N -1 0 521.624 2.697 40 10 KFCBRM O=C([O-])CN1C(=O)/C(=C\c2cc(I)cc(I)c2O)SC1=S ZINC000029491953 553845235 /nfs/dbraw/zinc/84/52/35/553845235.db2.gz RSORDVYPEDPXIA-KRXBUXKQSA-N -1 0 547.133 2.887 40 10 KFCBRM O=C1N=C(N2CCOCC2)S/C1=C/c1cc(I)c([O-])c(I)c1 ZINC000059093000 554377599 /nfs/dbraw/zinc/37/75/99/554377599.db2.gz PWSRLUODWCPYQC-YRNVUSSQSA-N -1 0 542.136 2.904 40 10 KFCBRM CCCc1c(Cl)c2c(c(=O)n1C)C(=O)c1c(ccc3c(OC)c4oc5c(c(=O)c4c([O-])c31)[C@@H](O)[C@@H](O)C[C@@H]5O)C2=O ZINC000060091384 554501943 /nfs/dbraw/zinc/50/19/43/554501943.db2.gz VXXQRIDYOXHDCN-MZFXBISCSA-N -1 0 581.961 2.572 40 10 biogenic,in-vitro KFCBRM CCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2/SC(=S)N(CCCC(=O)[O-])C2=O)CC1 ZINC000097957623 1059786118 /nfs/dbraw/zinc/78/61/18/1059786118.db2.gz OMOKHHNYJMEQEN-NBVRZTHBSA-N -1 0 544.655 2.848 40 10 KFCBRM COc1cc(/C=C2/C(=O)[N-]N(c3ccc(F)cc3)C2=O)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1 ZINC000100165282 554236475 /nfs/dbraw/zinc/23/64/75/554236475.db2.gz PJSNKSZOCDGHJD-YVLHZVERSA-N -1 0 558.456 2.880 40 10 KFCBRM COC(=O)c1ccc(N2[N-]C(=O)/C(=C\c3cc(I)cc(I)c3O)C2=O)cc1 ZINC000100165562 554236552 /nfs/dbraw/zinc/23/65/52/554236552.db2.gz GXRDZZDHUCTVAH-NTUHNPAUSA-N -1 0 590.111 2.849 40 10 KFCBRM COc1cc(C=C2C(=O)NC(=S)N(C)C2=O)cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000100236909 554258815 /nfs/dbraw/zinc/25/88/15/554258815.db2.gz UUXUGJLHSZYYGH-VGOFMYFVSA-N -1 0 552.346 2.834 40 10 KFCBRM CCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C1/C(=O)N(c2ccc(S(=O)(=O)[O-])cc2Cl)N=C1C ZINC000100496591 554404389 /nfs/dbraw/zinc/40/43/89/554404389.db2.gz ZPNQHKFDRBJEMY-YLRGQORSSA-N -1 0 563.082 2.711 40 10 KFCBRM CCn1c(=O)/c(=C2/Sc3ccc(OC)cc3N2C)s/c1=C1/C(=O)N(c2ccc(S(=O)(=O)[O-])cc2Cl)N=C1C ZINC000100521018 554409261 /nfs/dbraw/zinc/40/92/61/554409261.db2.gz VQVKWYKBMAEHIQ-CBAIGBLSSA-N -1 0 593.108 2.720 40 10 KFCBRM CC(C=C1SC(=S)N(C2=C([O-])N(c3ccc(S(N)(=O)=O)cc3)C(=O)C2)C1=O)=Cc1ccccc1 ZINC000100912632 554518318 /nfs/dbraw/zinc/51/83/18/554518318.db2.gz WUPADEVDLVABFU-BEUYGYBQSA-N -1 0 513.622 2.814 40 10 KFCBRM COc1cc(/C=C2/C(=O)[N-]N(c3ccc(F)c(Cl)c3)C2=O)cc(Br)c1OCC(=O)N1CCOCC1 ZINC000100951247 554537561 /nfs/dbraw/zinc/53/75/61/554537561.db2.gz GPQXFUDXXGTOOG-NVNXTCNLSA-N -1 0 568.783 2.949 40 10 KFCBRM COc1cc(N2C(=O)C(=CNc3ccccc3NC(=O)C(F)(F)F)C(=O)[N-]C2=S)cc(OC)c1OC ZINC000100954456 554538634 /nfs/dbraw/zinc/53/86/34/554538634.db2.gz XVKMTDXYWUIFEJ-BENRWUELSA-N -1 0 524.477 2.957 40 10 KFCBRM Cc1cc(N2C(=O)[N-]C(=O)C(=CNN3C(=O)c4cccc5cc(O)cc(c54)C3=O)C2=O)ccc1Br ZINC000100959056 554541684 /nfs/dbraw/zinc/54/16/84/554541684.db2.gz MUWZIOBRCXZFIO-YVLHZVERSA-N -1 0 535.310 2.884 40 10 KFCBRM Cc1cc(Br)c(N2C(=O)[N-]C(=O)C(=CNc3cc4[nH]c(=O)[nH]c4cc3[N+](=O)[O-])C2=O)cc1C ZINC000100959076 554541862 /nfs/dbraw/zinc/54/18/62/554541862.db2.gz OBQWOXBXCYXZFM-YFHOEESVSA-N -1 0 515.280 2.723 40 10 KFCBRM COc1cc(/C=C2\SC(=S)N([C@@H]3CC(=O)N(CC(=O)[O-])C3=O)C2=O)ccc1OCc1ccc(F)cc1 ZINC000100971788 554544061 /nfs/dbraw/zinc/54/40/61/554544061.db2.gz AALBYRSWFFNMKB-OSSOMXAKSA-N -1 0 530.555 2.827 40 10 KFCBRM COc1cc(/C=C2\SC(=S)N([C@H]3CC(=O)N(CC(=O)[O-])C3=O)C2=O)ccc1OCc1ccc(F)cc1 ZINC000100971791 554544058 /nfs/dbraw/zinc/54/40/58/554544058.db2.gz AALBYRSWFFNMKB-SCPBCGJWSA-N -1 0 530.555 2.827 40 10 KFCBRM O=C(Cn1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)c2ccccc21)N1CCOCC1 ZINC000101504416 554789459 /nfs/dbraw/zinc/78/94/59/554789459.db2.gz AKVKHZNKSNCKCR-UDWIEESQSA-N -1 0 537.370 2.929 40 10 KFCBRM COc1ccc(CCN2C(=O)[N-]C(=O)C(=CNc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1OC ZINC000102560854 1059787954 /nfs/dbraw/zinc/78/79/54/1059787954.db2.gz RJVZFTWXHLLSNV-CYVLTUHYSA-N -1 0 505.531 2.959 40 10 KFCBRM COc1cc(N2C(=O)C(=CNc3c(C)n(C)n(-c4ccccc4)c3=O)C(=O)[N-]C2=S)cc(OC)c1OC ZINC000102590610 1059787824 /nfs/dbraw/zinc/78/78/24/1059787824.db2.gz ZGTQNTKZQFBZKU-LGMDPLHJSA-N -1 0 523.571 2.665 40 10 KFCBRM COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=S)N(c2cc(OC)ccc2OC)C1=O ZINC000102620616 1059787914 /nfs/dbraw/zinc/78/79/14/1059787914.db2.gz RMJJGJQQXXAXLZ-LYDJUCFBSA-N -1 0 508.556 2.602 40 10 KFCBRM COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=S)N(c2cc(OC)ccc2OC)C1=O ZINC000102620621 1059787730 /nfs/dbraw/zinc/78/77/30/1059787730.db2.gz RMJJGJQQXXAXLZ-BLMOFCDVSA-N -1 0 508.556 2.602 40 10 KFCBRM CCOC(=O)COc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC ZINC000103844147 571362836 /nfs/dbraw/zinc/36/28/36/571362836.db2.gz CBDXLZWHRRLPQU-MKMNVTDBSA-N -1 0 547.314 2.795 40 10 KFCBRM COC(=O)COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1I ZINC000103849735 571364100 /nfs/dbraw/zinc/36/41/00/571364100.db2.gz OHZVVMUCSLFZAA-RIYZIHGNSA-N -1 0 524.242 2.649 40 10 KFCBRM COC(=O)COc1c(I)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1OC ZINC000103849952 571364341 /nfs/dbraw/zinc/36/43/41/571364341.db2.gz LXJGXFUQRSCNLH-VGOFMYFVSA-N -1 0 554.268 2.657 40 10 KFCBRM COC(=O)COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1I ZINC000103851944 571365090 /nfs/dbraw/zinc/36/50/90/571365090.db2.gz LFJZEIYRZDJKGS-XYOKQWHBSA-N -1 0 540.310 2.813 40 10 KFCBRM COC(=O)COc1c(Br)cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1OC ZINC000103852124 571365321 /nfs/dbraw/zinc/36/53/21/571365321.db2.gz HTEQHFJASGOZON-KPKJPENVSA-N -1 0 523.336 2.980 40 10 KFCBRM COC(=O)COc1c(I)cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1OC ZINC000103852159 571365336 /nfs/dbraw/zinc/36/53/36/571365336.db2.gz WRSJQKQFBOTGQX-KPKJPENVSA-N -1 0 570.336 2.822 40 10 KFCBRM COC(=O)COc1cc(Br)c(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1OC ZINC000103852249 571365479 /nfs/dbraw/zinc/36/54/79/571365479.db2.gz FAKWDGJSMRMYNZ-KPKJPENVSA-N -1 0 523.336 2.980 40 10 KFCBRM COC(=O)Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(C)=Nc1cc(C(=O)OC)cc(C(=O)OC)c1 ZINC000103920234 571369666 /nfs/dbraw/zinc/36/96/66/571369666.db2.gz BCMLQADAVUPYJJ-BKUYFWCQSA-N -1 0 510.459 2.820 40 10 KFCBRM COC(=O)Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(C)=Nc1cc(C(=O)OC)ccc1C(=O)OC ZINC000103920266 571369662 /nfs/dbraw/zinc/36/96/62/571369662.db2.gz MFKSNERNKXWBKA-BKUYFWCQSA-N -1 0 510.459 2.820 40 10 KFCBRM COc1cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000113832606 571442571 /nfs/dbraw/zinc/44/25/71/571442571.db2.gz ZEGKXSSUCCFPCA-OQLLNIDSSA-N -1 0 510.527 2.657 40 10 KFCBRM CCOc1cc(/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)cc(Br)c1OCC(=O)N1CCOCC1 ZINC000206828005 571572929 /nfs/dbraw/zinc/57/29/29/571572929.db2.gz AIXVGGBTWUDABK-WJDWOHSUSA-N -1 0 559.460 2.761 40 10 KFCBRM Cc1cc(S(=O)(=O)N2CCOCC2)ccc1NC=C1C(=O)[N-]C(=O)N(c2ccc(Br)c(C)c2C)C1=O ZINC000408526137 572157181 /nfs/dbraw/zinc/15/71/81/572157181.db2.gz ADUDJIFHKMPKMQ-QGOAFFKASA-N -1 0 577.457 2.974 40 10 KFCBRM Cc1cc(Br)ccc1N1C(=O)[N-]C(=O)C(=CNc2cc3[nH]c(=O)[nH]c3cc2N2CCOCC2)C1=O ZINC000408526145 572157112 /nfs/dbraw/zinc/15/71/12/572157112.db2.gz AILODILSGFLARF-KAMYIIQDSA-N -1 0 541.362 2.755 40 10 KFCBRM COc1ccc(N2C(=O)[N-]C(=O)C(=CNN3C(=O)c4cccc5c(Br)ccc(c54)C3=O)C2=O)cc1 ZINC000408526230 572156983 /nfs/dbraw/zinc/15/69/83/572156983.db2.gz AKRNXUFMCTWQSC-BOPFTXTBSA-N -1 0 535.310 2.878 40 10 KFCBRM CCOc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(=O)(=O)N4CCCCC4)cc3OC)C2=O)cc1 ZINC000408526270 572157011 /nfs/dbraw/zinc/15/70/11/572157011.db2.gz BJHJTVNZKPLXCI-CAPFRKAQSA-N -1 0 528.587 2.847 40 10 KFCBRM Cc1cc(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(=O)(=O)N4CCOCC4)cc3C)C2=O)c(C)cc1Br ZINC000408526660 572157703 /nfs/dbraw/zinc/15/77/03/572157703.db2.gz CXBTYDSOZOSAKA-QGOAFFKASA-N -1 0 577.457 2.974 40 10 KFCBRM Cc1cc(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(N)(=O)=O)cc3C)C2=O)c(C)cc1Br ZINC000408526665 572158438 /nfs/dbraw/zinc/15/84/38/572158438.db2.gz BXUMPTPUFJNISK-NTEUORMPSA-N -1 0 507.366 2.601 40 10 KFCBRM NC(=N[N+](=O)[O-])NC=C1C(=O)[N-]C(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2Br)C1=O ZINC000408526694 572158222 /nfs/dbraw/zinc/15/82/22/572158222.db2.gz DDAQRTHGJKEFEB-XNTDXEJSSA-N -1 0 531.367 2.689 40 10 KFCBRM CCc1cc(Br)ccc1N1C(=O)[N-]C(=O)C(=CNc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1=O ZINC000408527222 572159846 /nfs/dbraw/zinc/15/98/46/572159846.db2.gz FMSOUHOXPUXCSH-XMHGGMMESA-N -1 0 563.430 2.611 40 10 KFCBRM CCc1cc(Br)ccc1N1C(=O)[N-]C(=O)C(=CNc2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)C1=O ZINC000408527583 572160990 /nfs/dbraw/zinc/16/09/90/572160990.db2.gz DRHGLHRJKPYNAX-JLHYYAGUSA-N -1 0 543.334 2.689 40 10 KFCBRM Cc1cc(S(N)(=O)=O)ccc1NC=C1C(=O)[N-]C(=O)N(c2ccc(Br)c(C)c2C)C1=O ZINC000408527956 572162314 /nfs/dbraw/zinc/16/23/14/572162314.db2.gz GWCMLXFSNRXUSD-NTEUORMPSA-N -1 0 507.366 2.601 40 10 KFCBRM CCc1cc(Br)ccc1N1C(=O)[N-]C(=O)C(=CNC[C@H](O)c2ccc([N+](=O)[O-])cc2)C1=O ZINC000408528130 572163045 /nfs/dbraw/zinc/16/30/45/572163045.db2.gz FGYRVPGGCOPXRA-BXBHGGAKSA-N -1 0 503.309 2.710 40 10 KFCBRM CCc1cc(Br)ccc1N1C(=O)[N-]C(=O)C(=CNC[C@@H](O)c2ccc([N+](=O)[O-])cc2)C1=O ZINC000408528131 572163259 /nfs/dbraw/zinc/16/32/59/572163259.db2.gz FGYRVPGGCOPXRA-GANRHZMWSA-N -1 0 503.309 2.710 40 10 KFCBRM CCOc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cc4c(cc3N(CC)CC)n(C)c(=O)n4C)C2=O)cc1 ZINC000408528359 572163802 /nfs/dbraw/zinc/16/38/02/572163802.db2.gz FUZZTOKGCUAVMH-OBGWFSINSA-N -1 0 506.563 2.701 40 10 KFCBRM Cc1cc(N2C(=O)[N-]C(=O)C(=CNc3ccc(C(=O)N4CCOCC4)cc3)C2=O)ccc1Br ZINC000408529115 572167157 /nfs/dbraw/zinc/16/71/57/572167157.db2.gz IHURTOOXEGHQTO-QGOAFFKASA-N -1 0 513.348 2.809 40 10 KFCBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNN3C(=O)c4cccc5c(N6CCOCC6)ccc(c54)C3=O)C2=O)c(C)c1 ZINC000408530103 572170897 /nfs/dbraw/zinc/17/08/97/572170897.db2.gz LCEDXPISZBNUOK-RCCKNPSSSA-N -1 0 539.548 2.561 40 10 KFCBRM O=C1[N-]C(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2Br)C(=O)C1=CNC12CN3CN(CN(C3)C1)C2 ZINC000408530678 572172991 /nfs/dbraw/zinc/17/29/91/572172991.db2.gz JLCYBGZOJIOZNT-UFFVCSGVSA-N -1 0 581.515 2.531 40 10 KFCBRM CNS(=O)(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3C)C2=O)cc1 ZINC000408530722 572172872 /nfs/dbraw/zinc/17/28/72/572172872.db2.gz JMDJGDPQJATUBY-XNTDXEJSSA-N -1 0 507.366 2.553 40 10 KFCBRM Cc1cc(N2C(=O)[N-]C(=O)C(=CNc3cc4[nH]c(=O)[nH]c4cc3N3CCOCC3)C2=O)ccc1Br ZINC000408531518 572175957 /nfs/dbraw/zinc/17/59/57/572175957.db2.gz KPVPMBONGCYWGX-SDNWHVSQSA-N -1 0 541.362 2.755 40 10 KFCBRM Cn1c2cc(NC=C3C(=O)[N-]C(=O)N(CCc4ccccc4)C3=O)c(N3CCN(c4ccccc4)CC3)cc2n(C)c1=O ZINC000408531520 572176008 /nfs/dbraw/zinc/17/60/08/572176008.db2.gz OINHTUTWCJHUQT-DARPEHSRSA-N -1 0 579.661 2.821 40 10 KFCBRM Cn1c2cc(Br)c(NC=C3C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)cc2n(C)c1=O ZINC000408531997 572178178 /nfs/dbraw/zinc/17/81/78/572178178.db2.gz LSJVIZAKWALOJF-FMIVXFBMSA-N -1 0 549.179 2.981 40 10 KFCBRM Cn1c(=O)n(C)c2cc(NC=C3C(=O)[N-]C(=O)N(c4ccccc4Cl)C3=O)c(Br)cc21 ZINC000408532248 572179169 /nfs/dbraw/zinc/17/91/69/572179169.db2.gz QBRYZCCSOLERQJ-MDZDMXLPSA-N -1 0 504.728 2.872 40 10 KFCBRM Cc1cc(Br)c(N2C(=O)[N-]C(=O)C(=CNc3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)C2=O)cc1C ZINC000408532372 572179122 /nfs/dbraw/zinc/17/91/22/572179122.db2.gz MMINENHFQJEPGW-XFXZXTDPSA-N -1 0 543.334 2.743 40 10 KFCBRM Cn1c(=O)n(C)c2cc(NC=C3C(=O)[N-]C(=O)N(c4cccc(Cl)c4)C3=O)c(Br)cc21 ZINC000408533181 572182049 /nfs/dbraw/zinc/18/20/49/572182049.db2.gz OEXHZFXUNICYGO-XFXZXTDPSA-N -1 0 504.728 2.872 40 10 KFCBRM CCc1cc(Br)ccc1N1C(=O)[N-]C(=O)C(=CNc2cc3c(cc2N2CCOCC2)n(C)c(=O)n3C)C1=O ZINC000408533654 572184118 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