smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(NC(=S)C(C(=O)c2ccc([N+](=O)[O-])cc2)[n+]2ccc(Cc3ccccc3)cc2)cc1F ZINC000011082768 1072564381 /nfs/dbraw/zinc/56/43/81/1072564381.db2.gz PUBYGRDHPDZCOD-UHFFFAOYSA-O 1 0 500.575 5.972 20 30 KKEDRO O=C(c1cc2cc(O)ccc2[nH]1)N1c2ccccc2NC(=NCc2cccc(Cl)c2)C12CC[NH2+]CC2 ZINC001149503920 1072911966 /nfs/dbraw/zinc/91/19/66/1072911966.db2.gz LCKHJRTZFFURLI-UHFFFAOYSA-N 1 0 500.002 5.320 20 30 KKEDRO Cc1ccc(NC(=S)C(C(=O)c2cccc([N+](=O)[O-])c2)[n+]2ccc(Cc3ccccc3)cc2)cc1F ZINC000011082817 1072564414 /nfs/dbraw/zinc/56/44/14/1072564414.db2.gz NGHDZVQUIWAGHQ-UHFFFAOYSA-O 1 0 500.575 5.972 20 30 KKEDRO CC(C)c1ccc(C(=O)C(C(=S)Nc2ccc(SC(F)F)cc2)[n+]2ccc(N(C)C)cc2)cc1 ZINC000011114042 1072700763 /nfs/dbraw/zinc/70/07/63/1072700763.db2.gz GIHSHDXUVXSJEV-UHFFFAOYSA-O 1 0 500.660 6.529 20 30 KKEDRO CCOC(=O)c1c(C)[nH]c(C(=O)C(C(=S)Nc2cccc3ccccc32)[n+]2ccccc2CC)c1C ZINC000011127779 1072723886 /nfs/dbraw/zinc/72/38/86/1072723886.db2.gz IEPMHNXLCIPBNF-UHFFFAOYSA-O 1 0 500.644 5.862 20 30 KKEDRO CCOC(=O)c1c(C)[nH]c(C(=O)C(C(=S)Nc2cccc3ccccc32)[n+]2ccc(CC)cc2)c1C ZINC000011127736 1072723907 /nfs/dbraw/zinc/72/39/07/1072723907.db2.gz HUFIFIYRPBDINC-UHFFFAOYSA-O 1 0 500.644 5.862 20 30 KKEDRO O=C(c1c[nH]c2c1cccc2O)N1c2ccccc2NC(=NCc2cccc(Cl)c2)C12CC[NH2+]CC2 ZINC001155297048 1072912416 /nfs/dbraw/zinc/91/24/16/1072912416.db2.gz GLLXXTCOSPIBBK-UHFFFAOYSA-N 1 0 500.002 5.320 20 30 KKEDRO O=C(c1cc(O)cc2[nH]ccc21)N1c2ccccc2NC(=NCc2cccc(Cl)c2)C12CC[NH2+]CC2 ZINC001155959072 1072912868 /nfs/dbraw/zinc/91/28/68/1072912868.db2.gz CHGMVKCLUPYVHR-UHFFFAOYSA-N 1 0 500.002 5.320 20 30 KKEDRO CCOc1ccc(C(=O)C(C(=S)Nc2cc(Cl)cc(Cl)c2)[n+]2ccc3c(c2)CCCC3)cc1 ZINC000022733112 1071148052 /nfs/dbraw/zinc/14/80/52/1071148052.db2.gz IXTCOWMRBCBZSL-UHFFFAOYSA-O 1 0 500.471 6.609 20 30 KKEDRO CCc1cccc[n+]1C(C(=O)C1=C(C)C(C(C)=O)C(C)=N1)C(=S)Nc1ccc2c(c1)OC(F)(F)O2 ZINC000920397365 1071203879 /nfs/dbraw/zinc/20/38/79/1071203879.db2.gz TYWQXYNYBYMRQU-UHFFFAOYSA-O 1 0 500.547 5.176 20 30 KKEDRO CN(C)c1cc[n+](C(C(=O)c2ccc(Cl)s2)C(=S)Nc2ccc(OC(F)(F)F)cc2)cc1 ZINC000014872558 1070981717 /nfs/dbraw/zinc/98/17/17/1070981717.db2.gz LFJQDKSRIUZFSF-UHFFFAOYSA-O 1 0 500.975 5.705 20 30 KKEDRO C=C(C)CNC(=S)C(C(=O)c1ccc(NC(=O)C(C)(C)C)cc1)[n+]1ccc(Cc2ccccc2)cc1 ZINC000027310962 1071051940 /nfs/dbraw/zinc/05/19/40/1071051940.db2.gz GOHZFVKAQQNTNP-UHFFFAOYSA-O 1 0 500.688 5.654 20 30 KKEDRO O=C(c1cccc(Cl)c1)C(C(=S)Nc1cccc(Br)c1)[n+]1ccc2c(c1)CCCC2 ZINC000015247650 1071080141 /nfs/dbraw/zinc/08/01/41/1071080141.db2.gz PGCACUYSGFSJNB-UHFFFAOYSA-O 1 0 500.869 6.320 20 30 KKEDRO CC(C)(C)c1cc[n+](C(C(=O)c2ccc([N+](=O)[O-])cc2)C(=S)Nc2ccc(OC(F)F)cc2)cc1 ZINC000028781045 1071122071 /nfs/dbraw/zinc/12/20/71/1071122071.db2.gz SCJPRVDIGRHNDT-UHFFFAOYSA-O 1 0 500.547 5.832 20 30 KKEDRO CCc1cc[n+](C(C(=O)C2=C(C)C(C(C)=O)C(C)=N2)C(=S)Nc2ccc3c(c2)OC(F)(F)O3)cc1 ZINC000920396125 1071203350 /nfs/dbraw/zinc/20/33/50/1071203350.db2.gz ACOSUHBXVULZHC-UHFFFAOYSA-O 1 0 500.547 5.176 20 30 KKEDRO Cc1cc(C(=O)C(C(=S)Nc2cccc(Br)c2)[n+]2ccc3c(c2)CCCC3)c(C)s1 ZINC000011089341 1072568906 /nfs/dbraw/zinc/56/89/06/1072568906.db2.gz XLEURSKDPBXAJU-UHFFFAOYSA-O 1 0 500.507 6.345 20 30 KKEDRO CCOC(=O)c1[nH]c(C)c(C(=O)C(C(=S)Nc2cccc3ccccc32)[n+]2ccccc2CC)c1C ZINC000011128000 1072724353 /nfs/dbraw/zinc/72/43/53/1072724353.db2.gz UZZOXUQDPZNHCA-UHFFFAOYSA-O 1 0 500.644 5.862 20 30 KKEDRO CCc1cccc[n+]1C(C(=O)C1C=CC(=NC(C)=O)C=C1)C(=S)NCc1cccc(C(F)(F)F)c1 ZINC000726569980 1072908188 /nfs/dbraw/zinc/90/81/88/1072908188.db2.gz FQLCYRXBWGURGA-UHFFFAOYSA-O 1 0 500.566 5.327 20 30 KKEDRO C#Cc1cccc(NC(=S)C(C(=O)c2c(C)[nH]c(C(=O)OCC)c2C)[n+]2ccc3c(c2)CCCC3)c1 ZINC000726572968 1072910018 /nfs/dbraw/zinc/91/00/18/1072910018.db2.gz SOFWQBNZXKZONW-UHFFFAOYSA-O 1 0 500.644 5.555 20 30 KKEDRO Cc1ccc(C(=O)C(C(=S)Nc2ccc(F)c(Cl)c2)[n+]2ccc(C(C)(C)C)cc2)cc1[N+](=O)[O-] ZINC000022800406 1071147870 /nfs/dbraw/zinc/14/78/70/1071147870.db2.gz CIAUGJIKFCWMDO-UHFFFAOYSA-O 1 0 501.003 6.332 20 30 KKEDRO CN(C)c1cc[n+](C(C(=O)c2ccc3c(c2)CCC3)C(=S)Nc2ccc(OC(F)(F)F)cc2)cc1 ZINC000010174184 1071343238 /nfs/dbraw/zinc/34/32/38/1071343238.db2.gz PMQWVIJZWOSEJC-UHFFFAOYSA-O 1 0 500.566 5.478 20 30 KKEDRO Cc1ccc(NC(=S)C(C(=O)c2ccc(Br)cc2)[n+]2ccc(C(C)(C)C)cc2)cc1F ZINC000014872351 1070981867 /nfs/dbraw/zinc/98/18/67/1070981867.db2.gz BYGMPPNZUWCHAC-UHFFFAOYSA-O 1 0 500.457 6.533 20 30 KKEDRO C=CCn1c(CC[NH+]2CCCCC2)nnc1S[C@@H](C(=O)Nc1cc(C)ccc1OC)c1ccccc1 ZINC000514391472 1071108163 /nfs/dbraw/zinc/10/81/63/1071108163.db2.gz KSGCJWCOESMDBZ-AREMUKBSSA-N 1 0 505.688 5.282 20 30 KKEDRO COc1ccc(C(=O)C(C(=S)Nc2ccc(C#N)c(Cl)c2)[n+]2ccc(N(C)C)cc2)cc1Cl ZINC000726571287 1072908569 /nfs/dbraw/zinc/90/85/69/1072908569.db2.gz QSTPVVARAFSXFK-UHFFFAOYSA-O 1 0 500.431 5.030 20 30 KKEDRO Cc1ccc[n+](C(C(=O)c2ccc(Cl)c(Cl)c2)C(=S)Nc2ccc(OC(F)(F)F)cc2)c1 ZINC000014872554 1070981805 /nfs/dbraw/zinc/98/18/05/1070981805.db2.gz DVXUDJHMYIIVBF-UHFFFAOYSA-O 1 0 500.349 6.539 20 30 KKEDRO CCC(CC)c1cc[n+](C(C(=O)c2ccc([N+](=O)[O-])cc2)C(=S)Nc2ccc(F)c(Cl)c2)cc1 ZINC000010754743 1072185907 /nfs/dbraw/zinc/18/59/07/1072185907.db2.gz OFKJAUMASCAMDM-UHFFFAOYSA-O 1 0 501.003 6.629 20 30 KKEDRO CCC(CC)c1cc[n+](C(C(=O)c2cccc([N+](=O)[O-])c2)C(=S)Nc2ccc(F)c(Cl)c2)cc1 ZINC000010755830 1072187370 /nfs/dbraw/zinc/18/73/70/1072187370.db2.gz GFHBICRYQYBXPQ-UHFFFAOYSA-O 1 0 501.003 6.629 20 30 KKEDRO O=C(c1ccc(Cl)s1)C(C(=S)Nc1ccc(F)cc1F)[n+]1ccc(Cc2ccccc2)cc1 ZINC000011247761 1072821295 /nfs/dbraw/zinc/82/12/95/1072821295.db2.gz RTHAWAPCPDACHZ-UHFFFAOYSA-O 1 0 500.015 6.609 20 30 KKEDRO CC(=O)c1c(C)[nH]c(C(=O)C(C(=S)Nc2ccccc2F)[n+]2ccc(Cc3ccccc3)cc2)c1C ZINC000011169649 1072821312 /nfs/dbraw/zinc/82/13/12/1072821312.db2.gz XLFFYZCOSWDFGY-UHFFFAOYSA-O 1 0 500.619 5.902 20 30 KKEDRO CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(-c3ccc(C#N)cc3)c(CCC[NH+]3CCCC3)n2c1 ZINC000043200331 1069679450 /nfs/dbraw/zinc/67/94/50/1069679450.db2.gz UVWFHYIIBHXZCQ-UHFFFAOYSA-N 1 0 513.730 6.436 20 30 in-vivo KKEDRO Cc1ccc[n+](C(C(=O)c2ccc(Cl)cc2Cl)C(=S)Nc2ccc(OC(F)(F)F)cc2)c1 ZINC000014872509 1070981675 /nfs/dbraw/zinc/98/16/75/1070981675.db2.gz QJMXFYUIWOGBRW-UHFFFAOYSA-O 1 0 500.349 6.539 20 30 KKEDRO O=C(c1ccc(Cl)cc1)C(C(=S)Nc1cccc(Br)c1)[n+]1ccc2c(c1)CCCC2 ZINC000015247565 1071080062 /nfs/dbraw/zinc/08/00/62/1071080062.db2.gz KIPFPAGENGDZRB-UHFFFAOYSA-O 1 0 500.869 6.320 20 30 KKEDRO CCOc1ccc(C(=O)C(C(=S)Nc2ccc(Cl)cc2Cl)[n+]2ccc3c(c2)CCCC3)cc1 ZINC000022731086 1071147963 /nfs/dbraw/zinc/14/79/63/1071147963.db2.gz SMOPUVQFJZQBNN-UHFFFAOYSA-O 1 0 500.471 6.609 20 30 KKEDRO CCn1cc(NC(=S)C(C(=O)C2=C(C)C(C(C)=O)C(C)=N2)[n+]2ccc(Cc3ccccc3)cc2)cn1 ZINC000726178085 1072906977 /nfs/dbraw/zinc/90/69/77/1072906977.db2.gz ATFHHOGEUXXUGM-UHFFFAOYSA-O 1 0 500.648 5.099 20 30 KKEDRO O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)N(Cc1cc(F)c(F)c(F)c1)c1cccc(F)c1)C2)c1cccs1 ZINC000068249096 717133163 /nfs/dbraw/zinc/13/31/63/717133163.db2.gz BLYDIKZOKIQNME-LLUIDANDSA-N 1 0 533.567 5.940 20 30 KKEDRO COc1cc(C#N)ccc1C(=O)N1c2ccccc2NC(=NCc2cccc(Cl)c2)C12CC[NH2+]CC2 ZINC001192255692 1071300470 /nfs/dbraw/zinc/30/04/70/1071300470.db2.gz HSICJOLGBOCLKF-UHFFFAOYSA-N 1 0 500.002 5.013 20 30 KKEDRO COC(=O)c1c(C)[nH]c(C(=O)C(C(=S)Nc2ccc(Oc3ccccc3)cc2)[n+]2ccccc2)c1C ZINC000010172413 1071343202 /nfs/dbraw/zinc/34/32/02/1071343202.db2.gz ZQMQWGPSADLMTR-UHFFFAOYSA-O 1 0 500.600 5.549 20 30 KKEDRO CCC(CC)c1cc[n+](C(C(=O)c2cc(C)n(C)c2C)C(=S)Nc2ccc(OC(F)F)cc2)cc1 ZINC000010172811 1071343220 /nfs/dbraw/zinc/34/32/20/1071343220.db2.gz HYCHCQGYQOWISG-UHFFFAOYSA-O 1 0 500.635 6.485 20 30 KKEDRO CCCc1cc[n+](C(C(=O)c2[nH]c(C)c(C(=O)OC)c2C)C(=S)Nc2cccc3ccccc32)cc1 ZINC000011127038 1072723965 /nfs/dbraw/zinc/72/39/65/1072723965.db2.gz HBQDEYGMEIJGHC-UHFFFAOYSA-O 1 0 500.644 5.862 20 30 KKEDRO C#Cc1cccc(NC(=S)C(C(=O)c2[nH]c(C)c(C(=O)OCC)c2C)[n+]2ccc3c(c2)CCCC3)c1 ZINC000726572706 1072909907 /nfs/dbraw/zinc/90/99/07/1072909907.db2.gz KMRZDSZLQBTQMV-UHFFFAOYSA-O 1 0 500.644 5.126 20 30 KKEDRO C#Cc1cccc(NC(=S)C(C(=O)c2[nH]c(C)c(C(C)=O)c2CC)[n+]2ccc(C(CC)CC)cc2)c1 ZINC000726573136 1072909961 /nfs/dbraw/zinc/90/99/61/1072909961.db2.gz MULROQIFBFTLRR-UHFFFAOYSA-O 1 0 500.688 6.584 20 30 KKEDRO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCc1nc(=O)c2c(-c3ccc(C)s3)csc2[nH]1 ZINC000514390803 1071107307 /nfs/dbraw/zinc/10/73/07/1071107307.db2.gz CHCFVADAPBGTQD-UHFFFAOYSA-N 1 0 512.730 5.532 20 30 KKEDRO N#Cc1ccc(C[N@H+]2CCCN(C(=O)Nc3ccc(OCc4cccc(C#N)c4)c(Cl)c3)CC2)cc1 ZINC000524439106 1071145964 /nfs/dbraw/zinc/14/59/64/1071145964.db2.gz HEUFVUJPQUWNNK-UHFFFAOYSA-N 1 0 500.002 5.402 20 30 KKEDRO CCC(CC)c1cc[n+](C(C(=O)c2ccc(Cl)cc2Cl)C(=S)NCCc2ccccc2)cc1 ZINC000022734839 1071148039 /nfs/dbraw/zinc/14/80/39/1071148039.db2.gz YSYYYHBSKAGZIG-UHFFFAOYSA-O 1 0 500.515 6.956 20 30 KKEDRO COC(=O)c1coc(C(=O)C(C(=S)Nc2c(C)cc(C)cc2Cl)[n+]2ccc(C(C)(C)C)cc2)c1 ZINC000729668430 1071154484 /nfs/dbraw/zinc/15/44/84/1071154484.db2.gz JSPLIENSLBVPMG-UHFFFAOYSA-O 1 0 500.040 5.972 20 30 KKEDRO CCC(CC)c1cc[n+](C(C(=O)c2ccc(Cl)c(Cl)c2)C(=S)NCCc2ccccc2)cc1 ZINC000022735258 1071147855 /nfs/dbraw/zinc/14/78/55/1071147855.db2.gz PIXHXUKHBJCDDG-UHFFFAOYSA-O 1 0 500.515 6.956 20 30 KKEDRO CCC(CC)c1cc[n+](C(C(=O)c2cc(C(=O)OC)co2)C(=S)Nc2cccc(Cl)c2C)cc1 ZINC000729669262 1071154587 /nfs/dbraw/zinc/15/45/87/1071154587.db2.gz TZCQWLZASKKNFI-UHFFFAOYSA-O 1 0 500.040 6.270 20 30 KKEDRO N#Cc1ccccc1NC(=S)C(C(=O)c1ccc2c(c1)Cc1ccccc1-2)[n+]1ccc2c(c1)CCCC2 ZINC000917612484 1071196981 /nfs/dbraw/zinc/19/69/81/1071196981.db2.gz SVNPVLWHDWHZIJ-UHFFFAOYSA-O 1 0 500.647 6.619 20 30 KKEDRO Cc1nc2ccc(C(=O)N3c4ccccc4NC(=NCc4cccc(Cl)c4)C34CC[NH2+]CC4)cc2o1 ZINC001152115845 1071300577 /nfs/dbraw/zinc/30/05/77/1071300577.db2.gz QSCZBKJDJJBDGF-UHFFFAOYSA-N 1 0 500.002 5.583 20 30 KKEDRO CCc1cc[n+](C(C(=O)C2C=CC(=NC(C)=O)C=C2)C(=S)NCc2cccc(C(F)(F)F)c2)cc1 ZINC000726571180 1072908595 /nfs/dbraw/zinc/90/85/95/1072908595.db2.gz SFAXBPWETJZATB-UHFFFAOYSA-O 1 0 500.566 5.327 20 30 KKEDRO Cc1cc(C(=O)C(C(=S)Nc2ccc(C#N)c(Cl)c2)[n+]2ccc(Cc3ccccc3)cc2)c(C)[nH]1 ZINC000726571588 1072909143 /nfs/dbraw/zinc/90/91/43/1072909143.db2.gz YJBRWUSBAHWDGV-UHFFFAOYSA-O 1 0 500.047 6.358 20 30 KKEDRO C=CCn1c(CC[NH+]2CCCCC2)nnc1S[C@H](C(=O)Nc1cc(C)ccc1OC)c1ccccc1 ZINC000514391473 1071108234 /nfs/dbraw/zinc/10/82/34/1071108234.db2.gz KSGCJWCOESMDBZ-SANMLTNESA-N 1 0 505.688 5.282 20 30 KKEDRO Cc1ccc(C(=O)C(C(=S)Nc2ccccc2F)[n+]2ccc(Cc3ccccc3)cc2)cc1[N+](=O)[O-] ZINC000022727009 1071147793 /nfs/dbraw/zinc/14/77/93/1071147793.db2.gz ZFRSJAFJZWWSMQ-UHFFFAOYSA-O 1 0 500.575 5.972 20 30 KKEDRO Cc1ccc(C(=O)C(C(=S)Nc2ccc(F)cc2)[n+]2ccc(Cc3ccccc3)cc2)cc1[N+](=O)[O-] ZINC000022730538 1071147895 /nfs/dbraw/zinc/14/78/95/1071147895.db2.gz KOQIEFMXPZSYLH-UHFFFAOYSA-O 1 0 500.575 5.972 20 30 KKEDRO CCCc1cc[n+](C(C(=O)c2c(C)[nH]c(C(=O)OCC)c2C)C(=S)Nc2ccc(F)cc2F)cc1 ZINC000011250263 1072822002 /nfs/dbraw/zinc/82/20/02/1072822002.db2.gz CCGSUYDSFKLBIB-UHFFFAOYSA-O 1 0 500.591 5.377 20 30 KKEDRO C=C(C)[C@@H]1CC[C@]2(C(=O)OCC([NH3+])(CO)CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000043205335 562647000 /nfs/dbraw/zinc/64/70/00/562647000.db2.gz KQZVSTAVTJCKDG-DRSBITMPSA-N 1 0 601.869 5.801 20 30 in-vivo KKEDRO Cc1ccc(NC(=S)C(C(=O)c2cccc(Br)c2)[n+]2ccc(C(C)(C)C)cc2)cc1F ZINC000014872441 1070981642 /nfs/dbraw/zinc/98/16/42/1070981642.db2.gz QAKRCXKNRULVMK-UHFFFAOYSA-O 1 0 500.457 6.533 20 30 KKEDRO CCOC(=O)c1[nH]c(C)c(C(=O)C(C(=S)Nc2cccc3ccccc32)[n+]2ccc(CC)cc2)c1C ZINC000011127979 1072724428 /nfs/dbraw/zinc/72/44/28/1072724428.db2.gz LENVUBFRVHYFFZ-UHFFFAOYSA-O 1 0 500.644 5.862 20 30 KKEDRO COC(=O)c1c(C)[nH]c(C(=O)C(C(=S)Nc2ccc(F)cc2F)[n+]2ccc(C(C)(C)C)cc2)c1C ZINC000011249289 1072821909 /nfs/dbraw/zinc/82/19/09/1072821909.db2.gz LMTMVUUPVSQADX-UHFFFAOYSA-O 1 0 500.591 5.332 20 30 KKEDRO COc1ccc(C#N)c(C(=O)N2c3ccccc3NC(=NCc3cccc(Cl)c3)C23CC[NH2+]CC3)c1 ZINC001189084468 1071299897 /nfs/dbraw/zinc/29/98/97/1071299897.db2.gz OQQSEBRUOKSFHM-UHFFFAOYSA-N 1 0 500.002 5.013 20 30 KKEDRO CC(C)(C)c1cc[n+](C(C(=O)c2ccc3c(c2)OCCO3)C(=S)Nc2ccc(F)c(Cl)c2)cc1 ZINC000010757958 1072190770 /nfs/dbraw/zinc/19/07/70/1072190770.db2.gz NUVHOYZCIBWZOC-UHFFFAOYSA-O 1 0 500.015 5.886 20 30 KKEDRO CC(=O)c1c(C)[nH]c(C(=O)C(C(=S)Nc2ccc(F)cc2)[n+]2ccc(Cc3ccccc3)cc2)c1C ZINC000010828572 1072548809 /nfs/dbraw/zinc/54/88/09/1072548809.db2.gz ADNYYZRDUVXAHN-UHFFFAOYSA-O 1 0 500.619 5.902 20 30 KKEDRO Cc1cc(C(=O)C(C(=S)Nc2ccc(SC(F)F)cc2)[n+]2ccc3c(c2)CCCC3)c(C)n1C ZINC000011113503 1072699902 /nfs/dbraw/zinc/69/99/02/1072699902.db2.gz SBTBMJBAFATYLM-UHFFFAOYSA-O 1 0 500.660 6.174 20 30 KKEDRO