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(c1ccccc1)[C@@H](Cc1ccc(C(F)(F)[P@](=O)([O-])O)c(-c2ccccc2)c1)c1ccccc1 ZINC000025991113 563021142 /nfs/dbraw/zinc/02/11/42/563021142.db2.gz LDNRKUBAHJFWTN-VWLOTQADSA-N -1 2 492.458 6.790 1 0 JKAFLM O=C(c1ccccc1)[C@@H](Cc1ccc(C(F)(F)[P@@](=O)([O-])O)c(-c2ccccc2)c1)c1ccccc1 ZINC000025991113 563021144 /nfs/dbraw/zinc/02/11/44/563021144.db2.gz LDNRKUBAHJFWTN-VWLOTQADSA-N -1 2 492.458 6.790 1 0 JKAFLM O=C([O-])c1cc2[nH]c(-c3ccc(OCc4ccccc4)cc3)c(CCC3CCCCC3)c(=O)n2n1 ZINC000034820325 563116576 /nfs/dbraw/zinc/11/65/76/563116576.db2.gz UXWAMEHBIVXAEX-UHFFFAOYSA-N -1 2 471.557 5.480 1 0 JKAFLM COc1cccc(Oc2ccc(-c3[nH]c4cc(C(=O)[O-])nn4c(=O)c3C3CCCCC3)cc2)c1 ZINC000034820296 563116586 /nfs/dbraw/zinc/11/65/86/563116586.db2.gz FUDRNZFWGMDXJC-UHFFFAOYSA-N -1 2 459.502 5.236 1 0 JKAFLM O=C([O-])c1ccccc1Oc1c(F)cc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000053230157 563205305 /nfs/dbraw/zinc/20/53/05/563205305.db2.gz AHVWEICLWNKDKM-UHFFFAOYSA-N -1 2 489.830 5.789 1 0 JKAFLM O=C([O-])c1cccc(Oc2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 ZINC000053276566 563205506 /nfs/dbraw/zinc/20/55/06/563205506.db2.gz IMUSQOMYWQPLSQ-UHFFFAOYSA-N -1 2 473.721 5.333 1 0 JKAFLM CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](C)CC(=O)[C@](C)(C[C@@H](CC(=O)[O-])C(=O)O)[C@H]3CC[C@]12C ZINC000013781943 581096976 /nfs/dbraw/zinc/09/69/76/581096976.db2.gz DCVOTMAQSRGQLQ-GHTVMIQGSA-N -1 2 476.698 6.688 1 0 JKAFLM O=C(c1ccccc1)[C@H](Cc1ccc(C(F)(F)[P@](=O)([O-])O)c(-c2ccccc2)c1)c1ccccc1 ZINC000025991104 563021188 /nfs/dbraw/zinc/02/11/88/563021188.db2.gz LDNRKUBAHJFWTN-RUZDIDTESA-N -1 2 492.458 6.790 1 0 JKAFLM O=C(c1ccccc1)[C@H](Cc1ccc(C(F)(F)[P@@](=O)([O-])O)c(-c2ccccc2)c1)c1ccccc1 ZINC000025991104 563021189 /nfs/dbraw/zinc/02/11/89/563021189.db2.gz LDNRKUBAHJFWTN-RUZDIDTESA-N -1 2 492.458 6.790 1 0 JKAFLM COc1ccc(C(c2ccc(C(C)C)cc([S-])c2=O)c2ccc(C(C)C)cc(S)c2=O)cc1 ZINC000028244648 563058811 /nfs/dbraw/zinc/05/88/11/563058811.db2.gz XESGYOFHEOEBIZ-UHFFFAOYSA-N -1 2 478.679 6.420 1 0 JKAFLM CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](C(C(=O)[O-])C(=O)O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000029205515 563098342 /nfs/dbraw/zinc/09/83/42/563098342.db2.gz JIEJBESLFFLEPM-DFPHWKJLSA-N -1 2 472.710 7.429 1 0 JKAFLM O=C([O-])c1cc2[nH]c(-c3ccc(OCc4ccccc4)cc3)c(CC3CCCCC3)c(=O)n2n1 ZINC000034820321 563116608 /nfs/dbraw/zinc/11/66/08/563116608.db2.gz ZMZVWHYJMDSLHN-UHFFFAOYSA-N -1 2 457.530 5.090 1 0 JKAFLM O=C([O-])c1cccc(-c2ccc(Cc3c(=O)c4ccc(O)cc4oc3-c3ccc(O)cc3)cc2)c1 ZINC000040956858 563161010 /nfs/dbraw/zinc/16/10/10/563161010.db2.gz FTADOYUTBLFORS-UHFFFAOYSA-N -1 2 464.473 5.827 1 0 JKAFLM C[NH+]1CCN(Cc2cccc(-c3ccc4c(Nc5cc(O)c(Cl)cc5F)cc[nH+]c4c3)c2)CC1 ZINC000045202852 563178990 /nfs/dbraw/zinc/17/89/90/563178990.db2.gz YSQYVHHXTUGCDR-UHFFFAOYSA-N -1 2 476.983 5.891 1 0 JKAFLM O=C([O-])c1c(F)cccc1Oc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000053276481 563205473 /nfs/dbraw/zinc/20/54/73/563205473.db2.gz MNLVCOBPDKQJKG-UHFFFAOYSA-N -1 2 491.711 5.472 1 0 JKAFLM CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](C)CC(=O)[C@](C)(C[C@@H](CC(=O)[O-])C(=O)O)[C@H]3CC[C@@]21C ZINC000253643421 581096801 /nfs/dbraw/zinc/09/68/01/581096801.db2.gz DCVOTMAQSRGQLQ-FXOGWXLKSA-N -1 2 476.698 6.688 1 0 JKAFLM CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](CC[C@]12C)[C@@](C)(C[C@@H](CC(=O)[O-])C(=O)O)C(=O)C[C@@H]3C ZINC000036330354 581096890 /nfs/dbraw/zinc/09/68/90/581096890.db2.gz DCVOTMAQSRGQLQ-YYXKTSGQSA-N -1 2 476.698 6.688 1 0 JKAFLM CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@@H](CC[C@@]21C)[C@@](C)(C[C@@H](CC(=O)[O-])C(=O)O)C(=O)C[C@@H]3C ZINC000253643424 581096894 /nfs/dbraw/zinc/09/68/94/581096894.db2.gz DCVOTMAQSRGQLQ-GSHSTFNSSA-N -1 2 476.698 6.688 1 0 JKAFLM O=c1oc2c(c(O)c1[C@H](c1cccc([N-]S(=O)(=O)c3cccs3)c1)C1CC1)CCCCCC2 ZINC000102194427 581101561 /nfs/dbraw/zinc/10/15/61/581101561.db2.gz SKQQROOTXODLMB-QFIPXVFZSA-N -1 2 485.627 5.409 1 0 JKAFLM O=C(NCc1cccc2ccccc21)c1cccc(-c2ccc(C(=O)C(F)(F)[P@](=O)([O-])O)cc2)c1 ZINC000003600303 562927325 /nfs/dbraw/zinc/92/73/25/562927325.db2.gz CHXYLZFHEGHFPJ-UHFFFAOYSA-N -1 2 495.418 5.390 1 0 JKAFLM O=C(NCc1cccc2ccccc21)c1cccc(-c2ccc(C(=O)C(F)(F)[P@@](=O)([O-])O)cc2)c1 ZINC000003600303 562927327 /nfs/dbraw/zinc/92/73/27/562927327.db2.gz CHXYLZFHEGHFPJ-UHFFFAOYSA-N -1 2 495.418 5.390 1 0 JKAFLM CC(C)=CCC/C(C)=C/CC/C(C)=C/CONC(=O)C[P@](=O)([O-])OCOC(=O)C(C)(C)C ZINC000014806549 563006347 /nfs/dbraw/zinc/00/63/47/563006347.db2.gz CIIUQUGEZHKMSN-LCAIAVFMSA-N -1 2 473.547 5.202 1 0 JKAFLM O=C([O-])c1cc2[nH]c(-c3ccc(Oc4cccc(C(F)(F)F)c4)cc3)c(C3CCCCC3)c(=O)n2n1 ZINC000034820298 563116597 /nfs/dbraw/zinc/11/65/97/563116597.db2.gz UFYVYVVHZBONGH-UHFFFAOYSA-N -1 2 497.473 6.247 1 0 JKAFLM COc1cccc(COc2ccc(-c3[nH]c4cc(C(=O)[O-])nn4c(=O)c3C3CCCCC3)cc2)c1 ZINC000034820302 563116599 /nfs/dbraw/zinc/11/65/99/563116599.db2.gz SUQWKZBOYZHBOF-UHFFFAOYSA-N -1 2 473.529 5.023 1 0 JKAFLM CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@@H](C)CC(=O)[C@](C)(C[C@@H](CC(=O)[O-])C(=O)O)[C@H]3CC[C@@]21C ZINC000253643426 581096849 /nfs/dbraw/zinc/09/68/49/581096849.db2.gz DCVOTMAQSRGQLQ-ZXPGPSGHSA-N -1 2 476.698 6.688 1 0 JKAFLM CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](CC[C@@]21C)[C@@](C)(C[C@@H](CC(=O)[O-])C(=O)O)C(=O)C[C@@H]3C ZINC000027519168 581096908 /nfs/dbraw/zinc/09/69/08/581096908.db2.gz DCVOTMAQSRGQLQ-DCLPCLKKSA-N -1 2 476.698 6.688 1 0 JKAFLM CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@H]3[C@@H](C)CC(=O)[C@](C)(C[C@@H](CC(=O)[O-])C(=O)O)[C@H]3CC[C@]12C ZINC000036330353 581096998 /nfs/dbraw/zinc/09/69/98/581096998.db2.gz DCVOTMAQSRGQLQ-BNXRPUFPSA-N -1 2 476.698 6.688 1 0 JKAFLM CCSc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1 ZINC000029557157 563106753 /nfs/dbraw/zinc/10/67/53/563106753.db2.gz NNELFMUHCMNKJU-UHFFFAOYSA-N -1 2 472.526 5.317 1 0 JKAFLM O=C(c1ccccc1)[C@H](Cc1ccc(C(F)(F)[P@](=O)([O-])O)c(Cl)c1)c1ccccc1 ZINC000025988271 563021006 /nfs/dbraw/zinc/02/10/06/563021006.db2.gz PRIBWEDDPMECKZ-GOSISDBHSA-N -1 2 450.805 5.776 1 0 JKAFLM O=C(c1ccccc1)[C@H](Cc1ccc(C(F)(F)[P@@](=O)([O-])O)c(Cl)c1)c1ccccc1 ZINC000025988271 563021008 /nfs/dbraw/zinc/02/10/08/563021008.db2.gz PRIBWEDDPMECKZ-GOSISDBHSA-N -1 2 450.805 5.776 1 0 JKAFLM O=C([O-])c1ccccc1Oc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000035322879 563119913 /nfs/dbraw/zinc/11/99/13/563119913.db2.gz GQLXQNMFKWOOSD-UHFFFAOYSA-N -1 2 473.721 5.333 1 0 JKAFLM O=C([O-])c1ccc(-c2ccc(Cc3c(=O)c4ccc(O)cc4oc3-c3ccc(O)cc3)cc2)cc1O ZINC000040431079 563143723 /nfs/dbraw/zinc/14/37/23/563143723.db2.gz ZWDGDNDJFJXZIW-UHFFFAOYSA-N -1 2 480.472 5.533 1 0 JKAFLM O=C(Nc1cc(Br)c(O)c(Br)c1)c1cc(Cl)c([O-])c(Cl)c1 ZINC000040845787 563149205 /nfs/dbraw/zinc/14/92/05/563149205.db2.gz VNLYOWQMCIVDGM-UHFFFAOYSA-N -1 2 455.917 5.182 1 0 JKAFLM CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1 ZINC000060142260 563209424 /nfs/dbraw/zinc/20/94/24/563209424.db2.gz GMFYOQSASLSEFN-UHFFFAOYSA-N -1 2 452.898 5.048 1 0 JKAFLM CC(C)CCC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3[C@@H](CC[C@]12C)[C@@](C)(C[C@@H](CC(=O)[O-])C(=O)O)C(=O)C[C@@H]3C ZINC000027519172 581096787 /nfs/dbraw/zinc/09/67/87/581096787.db2.gz DCVOTMAQSRGQLQ-YNGFHNIDSA-N -1 2 476.698 6.688 1 0 JKAFLM CCO[P@](=O)([O-])CC(=O)NOC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C ZINC000003952222 562930752 /nfs/dbraw/zinc/93/07/52/562930752.db2.gz KPEPKBRDQGGJSH-TUZVQDLTSA-N -1 2 455.576 6.402 1 0 JKAFLM O=C(c1ccccc1)[C@@H](Cc1ccc(C(F)(F)[P@](=O)([O-])O)c(Cl)c1)c1ccccc1 ZINC000025988278 563021154 /nfs/dbraw/zinc/02/11/54/563021154.db2.gz PRIBWEDDPMECKZ-SFHVURJKSA-N -1 2 450.805 5.776 1 0 JKAFLM O=C(c1ccccc1)[C@@H](Cc1ccc(C(F)(F)[P@@](=O)([O-])O)c(Cl)c1)c1ccccc1 ZINC000025988278 563021155 /nfs/dbraw/zinc/02/11/55/563021155.db2.gz PRIBWEDDPMECKZ-SFHVURJKSA-N -1 2 450.805 5.776 1 0 JKAFLM O=C(c1ccccc1)[C@@H](Cc1ccc(C(F)(F)[P@](=O)([O-])O)c(Br)c1)c1ccccc1 ZINC000025988319 563021178 /nfs/dbraw/zinc/02/11/78/563021178.db2.gz WDTMVBQZDFMOIK-SFHVURJKSA-N -1 2 495.256 5.885 1 0 JKAFLM O=C(c1ccccc1)[C@@H](Cc1ccc(C(F)(F)[P@@](=O)([O-])O)c(Br)c1)c1ccccc1 ZINC000025988319 563021180 /nfs/dbraw/zinc/02/11/80/563021180.db2.gz WDTMVBQZDFMOIK-SFHVURJKSA-N -1 2 495.256 5.885 1 0 JKAFLM CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](CC[C@@]21C)[C@@](C)(C[C@@H](CC(=O)[O-])C(=O)O)C(=O)C[C@@H]3C ZINC000027519170 563044692 /nfs/dbraw/zinc/04/46/92/563044692.db2.gz DCVOTMAQSRGQLQ-CEAIJLPZSA-N -1 2 476.698 6.688 1 0 JKAFLM CCO[C@@H](Cc1ccc(CC[C@@H](OC(=S)Nc2ccccc2)c2ccccc2)cc1)C(=O)[O-] ZINC000028821987 563080820 /nfs/dbraw/zinc/08/08/20/563080820.db2.gz GBGKGYNUQBUPJV-RPBOFIJWSA-N -1 2 463.599 5.806 1 0 JKAFLM COC(=O)[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)[O-])CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C ZINC000040428703 563143182 /nfs/dbraw/zinc/14/31/82/563143182.db2.gz HDWYAPCZHCDUNP-JVZQWSIASA-N -1 2 498.748 7.662 1 0 in-vivo JKAFLM C[C@@H]1CC[C@@H]2C(=CCCC2(C)C)[C@]1(C)CC[C@@H](CCCc1ccoc1)CO[P@@](=O)([O-])O ZINC000028973345 563089859 /nfs/dbraw/zinc/08/98/59/563089859.db2.gz ALVDJGMOKNLBTB-KLPRUGGUSA-N -1 2 452.572 6.907 1 0 JKAFLM C[C@@H]1CC[C@@H]2C(=CCCC2(C)C)[C@]1(C)CC[C@@H](CCCc1ccoc1)CO[P@](=O)([O-])O ZINC000028973345 563089860 /nfs/dbraw/zinc/08/98/60/563089860.db2.gz ALVDJGMOKNLBTB-KLPRUGGUSA-N -1 2 452.572 6.907 1 0 JKAFLM O=C([O-])c1cc2[nH]c(-c3ccc(Oc4cccc(Cl)c4)cc3)c(C3CCCCC3)c(=O)n2n1 ZINC000034820304 563116622 /nfs/dbraw/zinc/11/66/22/563116622.db2.gz ZVWBFSZCIOOAKV-UHFFFAOYSA-N -1 2 463.921 5.881 1 0 JKAFLM O=C([O-])c1ccc(-c2cccc(Cc3c(=O)c4ccc(O)cc4oc3-c3ccc(O)cc3)c2)cc1O ZINC000040898085 563154281 /nfs/dbraw/zinc/15/42/81/563154281.db2.gz XGNILTLPKCNEIY-UHFFFAOYSA-N -1 2 480.472 5.533 1 0 JKAFLM CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO)CO[P@@](=O)([O-])O ZINC000085588746 571783785 /nfs/dbraw/zinc/78/37/85/571783785.db2.gz BDCFJMBXZCIVRH-NZRYSPDRSA-N -1 2 458.532 5.146 1 0 endogenous,in-man JKAFLM CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO)CO[P@](=O)([O-])O ZINC000085588746 571783787 /nfs/dbraw/zinc/78/37/87/571783787.db2.gz BDCFJMBXZCIVRH-NZRYSPDRSA-N -1 2 458.532 5.146 1 0 endogenous,in-man JKAFLM CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3[C@@H](CC[C@]12C)[C@@](C)(C[C@@H](CC(=O)[O-])C(=O)O)C(=O)C[C@@H]3C ZINC000027519171 581096967 /nfs/dbraw/zinc/09/69/67/581096967.db2.gz DCVOTMAQSRGQLQ-AUOCVDCGSA-N -1 2 476.698 6.688 1 0 JKAFLM O=C(c1ccccc1)[C@H](Cc1ccc(C(F)(F)[P@](=O)([O-])O)c(Br)c1)c1ccccc1 ZINC000024980465 563020371 /nfs/dbraw/zinc/02/03/71/563020371.db2.gz WDTMVBQZDFMOIK-GOSISDBHSA-N -1 2 495.256 5.885 1 0 in-vivo JKAFLM O=C(c1ccccc1)[C@H](Cc1ccc(C(F)(F)[P@@](=O)([O-])O)c(Br)c1)c1ccccc1 ZINC000024980465 563020372 /nfs/dbraw/zinc/02/03/72/563020372.db2.gz WDTMVBQZDFMOIK-GOSISDBHSA-N -1 2 495.256 5.885 1 0 in-vivo JKAFLM CCO[C@@H](Cc1ccc(CC[C@H](OC(=S)Nc2ccccc2)c2ccccc2)cc1)C(=O)[O-] ZINC000028821988 563080848 /nfs/dbraw/zinc/08/08/48/563080848.db2.gz GBGKGYNUQBUPJV-DQEYMECFSA-N -1 2 463.599 5.806 1 0 JKAFLM C[C@@H]1CC[C@@H]2C(=CCCC2(C)C)[C@]1(C)CC[C@H](CCCc1ccoc1)CO[P@@](=O)([O-])O ZINC000028973351 563089880 /nfs/dbraw/zinc/08/98/80/563089880.db2.gz ALVDJGMOKNLBTB-BVVSVSJTSA-N -1 2 452.572 6.907 1 0 JKAFLM C[C@@H]1CC[C@@H]2C(=CCCC2(C)C)[C@]1(C)CC[C@H](CCCc1ccoc1)CO[P@](=O)([O-])O ZINC000028973351 563089881 /nfs/dbraw/zinc/08/98/81/563089881.db2.gz ALVDJGMOKNLBTB-BVVSVSJTSA-N -1 2 452.572 6.907 1 0 JKAFLM CCCSc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1 ZINC000029551004 563106274 /nfs/dbraw/zinc/10/62/74/563106274.db2.gz ZUEGKGVBQLGFDQ-UHFFFAOYSA-N -1 2 486.553 5.708 1 0 JKAFLM O=C([O-])c1cc2[nH]c(-c3ccc(OCc4ccccc4)cc3)c(CCCc3ccccc3)c(=O)n2n1 ZINC000034820327 563116582 /nfs/dbraw/zinc/11/65/82/563116582.db2.gz USXMCHFKLRTNPO-UHFFFAOYSA-N -1 2 479.536 5.142 1 0 JKAFLM O=C([O-])c1ccc(Oc2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1 ZINC000053230552 563205310 /nfs/dbraw/zinc/20/53/10/563205310.db2.gz MLYSUAYMCWSVRI-UHFFFAOYSA-N -1 2 473.721 5.333 1 0 JKAFLM CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOC[C@H](CO[P@@](=O)([O-])O)OC(C)=O ZINC000040165320 571759819 /nfs/dbraw/zinc/75/98/19/571759819.db2.gz LTIFQHVEGFEXBJ-NTNVCBRRSA-N -1 2 486.586 6.190 1 0 endogenous,in-man JKAFLM CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOC[C@H](CO[P@](=O)([O-])O)OC(C)=O ZINC000040165320 571759822 /nfs/dbraw/zinc/75/98/22/571759822.db2.gz LTIFQHVEGFEXBJ-NTNVCBRRSA-N -1 2 486.586 6.190 1 0 endogenous,in-man JKAFLM CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@H]3[C@@H](CC[C@]12C)[C@@](C)(C[C@@H](CC(=O)[O-])C(=O)O)C(=O)C[C@@H]3C ZINC000036330352 581096962 /nfs/dbraw/zinc/09/69/62/581096962.db2.gz DCVOTMAQSRGQLQ-XACSNFHJSA-N -1 2 476.698 6.688 1 0 JKAFLM O=c1oc2c(c(O)c1[C@@H](c1cccc([N-]S(=O)(=O)c3cccs3)c1)C1CC1)CCCCCC2 ZINC000102194431 581101496 /nfs/dbraw/zinc/10/14/96/581101496.db2.gz SKQQROOTXODLMB-JOCHJYFZSA-N -1 2 485.627 5.409 1 0 JKAFLM