smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)/C=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1 ZINC000021595375 553714698 /nfs/dbraw/zinc/71/46/98/553714698.db2.gz RINHYSWXJPCJOW-XBXARRHUSA-N 1 0 509.563 2.622 40 10 KFCBRO COCCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000027016324 553823136 /nfs/dbraw/zinc/82/31/36/553823136.db2.gz PCWZQZRICYUHLO-HEHNFIMWSA-N 1 0 521.668 2.864 40 10 KFCBRO O=C(C[C@@H]1CCN2C[C@@H]1CCCOc1ccc(N3CC[NH2+]CC3)cc1CNCC2=O)NCc1ccccc1 ZINC000072320705 553647992 /nfs/dbraw/zinc/64/79/92/553647992.db2.gz YSMZRADRKOZIPW-DQEYMECFSA-N 1 0 519.690 2.530 40 10 KFCBRO O=C(C[C@@H]1CCN2C[C@@H]1CCCOc1ccc(N3CC[NH2+]CC3)cc1CNCC2=O)NCc1cccc(F)c1 ZINC000072320714 1059785512 /nfs/dbraw/zinc/78/55/12/1059785512.db2.gz FRUZZETVSFOJOC-ZEQRLZLVSA-N 1 0 537.680 2.669 40 10 KFCBRO CN(CC[NH+](C)C)c1ccc2c(c1)CNCC(=O)N1CC[C@@H](CC(=O)NCc3cccnc3)[C@H](C1)CCCO2 ZINC000072320727 553647982 /nfs/dbraw/zinc/64/79/82/553647982.db2.gz VUKXRYFYUYWBMF-DQEYMECFSA-N 1 0 536.721 2.513 40 10 KFCBRO 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 553682001 /nfs/dbraw/zinc/68/20/01/553682001.db2.gz STUJMJDONFVTGM-WEYMSSJYSA-N 1 0 827.877 2.863 40 10 KFCBRO COc1ccc(N2CC[NH+](CCCn3c(=O)c4c(nc5n4c(C)c(C)n5C(C)C)n(C)c3=O)CC2)cc1 ZINC000096306561 553749069 /nfs/dbraw/zinc/74/90/69/553749069.db2.gz XXFBAMBVAZYZPY-UHFFFAOYSA-N 1 0 507.639 2.568 40 10 KFCBRO CN(CC[NH+](C)C)C(=O)C[C@@H]1CCN2C[C@@H]1/C=C/COc1ccc(N(C)CCc3ccccn3)cc1CNCC2=O ZINC000100035330 554188222 /nfs/dbraw/zinc/18/82/22/554188222.db2.gz KUWVYAGQQUNLMJ-LCEHABPXSA-N 1 0 562.759 2.674 40 10 KFCBRO COc1ccc(N2CC[NH+](CCCNC(=O)CCc3nnc4n3c3ccccc3c(=O)n4CC(C)C)CC2)cc1 ZINC000101533149 554795267 /nfs/dbraw/zinc/79/52/67/554795267.db2.gz LPFLVEWDOGYSSJ-UHFFFAOYSA-N 1 0 545.688 2.970 40 10 KFCBRO CCc1ccc2c(c1)[C@]1([NH2+][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 555424348 /nfs/dbraw/zinc/42/43/48/555424348.db2.gz KJDQGMIITGVSAH-QRGRHKGWSA-N 1 0 571.630 2.883 40 10 KFCBRO CCc1ccc2c(c1)[C@@]1([NH2+][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 555424203 /nfs/dbraw/zinc/42/42/03/555424203.db2.gz KJDQGMIITGVSAH-KJOBAELXSA-N 1 0 571.630 2.883 40 10 KFCBRO COc1ccc(CCN2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2([NH2+][C@H]3Cc3ccc(O)c(O)c3)C(=O)Nc3ccc(Cl)cc32)cc1OC ZINC000103521088 555426164 /nfs/dbraw/zinc/42/61/64/555426164.db2.gz OHEMAVIQDGBOJN-BTANPKBMSA-N 1 0 578.021 2.974 40 10 KFCBRO COc1ccc(CCN2C(=O)[C@H]3[C@@H](Cc4ccc(O)c(O)c4)[NH2+][C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1OC ZINC000103521093 555426571 /nfs/dbraw/zinc/42/65/71/555426571.db2.gz OHEMAVIQDGBOJN-DSTBRJMRSA-N 1 0 578.021 2.974 40 10 KFCBRO Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[NH2+][C@@H](Cc2ccc(O)c(O)c2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000103530676 555430888 /nfs/dbraw/zinc/43/08/88/555430888.db2.gz HPHNEOJMOVENCK-FULDZWAESA-N 1 0 561.978 2.999 40 10 KFCBRO Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21[NH2+][C@@H](Cc2ccc(O)c(O)c2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000103530683 555431107 /nfs/dbraw/zinc/43/11/07/555431107.db2.gz HPHNEOJMOVENCK-TXCBALMISA-N 1 0 561.978 2.999 40 10 KFCBRO CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OCc2ccccc2)cccc1C3=O ZINC000104196913 571376696 /nfs/dbraw/zinc/37/66/96/571376696.db2.gz SRILNPQAKDAONQ-SASNSFEESA-N 1 0 603.624 2.599 40 10 KFCBRO CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[C@@H]([NH3+])[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(OCc2ccccc2)cccc1C3=O ZINC000104196917 571376663 /nfs/dbraw/zinc/37/66/63/571376663.db2.gz SRILNPQAKDAONQ-QTUBSNNUSA-N 1 0 603.624 2.599 40 10 KFCBRO CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[C@@H]([NH3+])[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(OCc2ccccc2)cccc1C3=O ZINC000104196922 571376700 /nfs/dbraw/zinc/37/67/00/571376700.db2.gz SRILNPQAKDAONQ-GMEVFNFXSA-N 1 0 603.624 2.599 40 10 KFCBRO CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[C@@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OCc2ccccc2)cccc1C3=O ZINC000104196925 571376684 /nfs/dbraw/zinc/37/66/84/571376684.db2.gz SRILNPQAKDAONQ-GLEYTSKXSA-N 1 0 603.624 2.599 40 10 KFCBRO CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000104607840 571381685 /nfs/dbraw/zinc/38/16/85/571381685.db2.gz LKINLZDUZGCKBE-NTWBUQQASA-N 1 0 590.706 2.524 40 10 KFCBRO CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000104607845 571381640 /nfs/dbraw/zinc/38/16/40/571381640.db2.gz LKINLZDUZGCKBE-XKGHIZKOSA-N 1 0 590.706 2.524 40 10 KFCBRO CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCC([NH+](C)C)CC4)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000105499862 571406253 /nfs/dbraw/zinc/40/62/53/571406253.db2.gz HTODPSHSLGITBB-UXAZKMGBSA-N 1 0 563.724 2.988 40 10 KFCBRO CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCC([NH+](C)C)CC4)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000105499866 571406292 /nfs/dbraw/zinc/40/62/92/571406292.db2.gz HTODPSHSLGITBB-HCWVEKLQSA-N 1 0 563.724 2.988 40 10 KFCBRO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(=O)c1ccccc1)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1 ZINC000150388713 571471079 /nfs/dbraw/zinc/47/10/79/571471079.db2.gz JJXYGMBBVYMPBI-LTMDWZNUSA-N 1 0 663.701 2.583 40 10 KFCBRO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(=O)c1ccccc1)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@H](C)O1 ZINC000150388714 571471075 /nfs/dbraw/zinc/47/10/75/571471075.db2.gz JJXYGMBBVYMPBI-HIVKVFQHSA-N 1 0 663.701 2.583 40 10 KFCBRO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(=O)c1ccccc1)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](C)O1 ZINC000150388715 571471131 /nfs/dbraw/zinc/47/11/31/571471131.db2.gz JJXYGMBBVYMPBI-XUTQAFIISA-N 1 0 663.701 2.583 40 10 KFCBRO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(=O)c1ccccc1)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@H](C)O1 ZINC000150388716 571471029 /nfs/dbraw/zinc/47/10/29/571471029.db2.gz JJXYGMBBVYMPBI-QKLMOIAFSA-N 1 0 663.701 2.583 40 10 KFCBRO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSc1ccccc1)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1 ZINC000150388718 571471141 /nfs/dbraw/zinc/47/11/41/571471141.db2.gz WXRBTXBZCINPCH-NEMSRTFTSA-N 1 0 635.691 2.801 40 10 KFCBRO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSc1ccccc1)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@H](C)O1 ZINC000150388720 571471112 /nfs/dbraw/zinc/47/11/12/571471112.db2.gz WXRBTXBZCINPCH-CYROPTILSA-N 1 0 635.691 2.801 40 10 KFCBRO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSc1ccccc1)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](C)O1 ZINC000150388722 571471104 /nfs/dbraw/zinc/47/11/04/571471104.db2.gz WXRBTXBZCINPCH-FILVOZCSSA-N 1 0 635.691 2.801 40 10 KFCBRO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSc1ccccc1)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@H](C)O1 ZINC000150388724 571471039 /nfs/dbraw/zinc/47/10/39/571471039.db2.gz WXRBTXBZCINPCH-LPHIRMSZSA-N 1 0 635.691 2.801 40 10 KFCBRO COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000223894800 571569748 /nfs/dbraw/zinc/56/97/48/571569748.db2.gz RBDXEIYFUFAREJ-UHFFFAOYSA-N 1 0 514.692 2.871 40 10 KFCBRO C[NH+]1CCN(c2ccc(CNS(=O)(=O)c3nnc(NC(=O)c4ccccc4Cl)s3)cc2)CC1 ZINC000225148332 571652212 /nfs/dbraw/zinc/65/22/12/571652212.db2.gz JWAQVBRSJQZBJO-UHFFFAOYSA-N 1 0 507.041 2.674 40 10 KFCBRO C[NH+]1CCN(c2ccc(CNS(=O)(=O)c3nnc(NC(=O)c4ccc(Cl)cc4)s3)cc2)CC1 ZINC000225625720 571977291 /nfs/dbraw/zinc/97/72/91/571977291.db2.gz XIABOHQYXSDIGY-UHFFFAOYSA-N 1 0 507.041 2.674 40 10 KFCBRO CC[C@]1(O)C[C@H](O[C@@H]2C[C@H]([NH+](C)C)[C@H](O[C@@H]3C[C@@H]4O[C@@H]5CC(=O)[C@H](C)O[C@@H]5O[C@@H]4[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 ZINC000247869499 562881590 /nfs/dbraw/zinc/88/15/90/562881590.db2.gz ZBDDFHXUDIPRSM-JCAQNMKBSA-N 1 0 825.861 2.880 40 10 KFCBRO CC[C@]1(O)C[C@H](O[C@@H]2C[C@H]([NH+](C)C)[C@H](O[C@@H]3C[C@@H]4O[C@@H]5CC(=O)[C@H](C)O[C@@H]5O[C@@H]4[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 ZINC000247869507 562881608 /nfs/dbraw/zinc/88/16/08/562881608.db2.gz ZBDDFHXUDIPRSM-SHTRFNOMSA-N 1 0 825.861 2.880 40 10 KFCBRO CC[C@]1(O)C[C@H](O[C@@H]2C[C@H]([NH+](C)C)[C@H](O[C@@H]3C[C@@H]4O[C@@H]5CC(=O)[C@H](C)O[C@@H]5O[C@@H]4[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 ZINC000247869514 562881611 /nfs/dbraw/zinc/88/16/11/562881611.db2.gz ZBDDFHXUDIPRSM-VPUQEMEQSA-N 1 0 825.861 2.880 40 10 KFCBRO CC[C@]1(O)C[C@H](O[C@@H]2C[C@H]([NH+](C)C)[C@H](O[C@@H]3C[C@@H]4O[C@@H]5CC(=O)[C@H](C)O[C@@H]5O[C@@H]4[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 ZINC000247869521 572247211 /nfs/dbraw/zinc/24/72/11/572247211.db2.gz ZBDDFHXUDIPRSM-XZZILDOJSA-N 1 0 825.861 2.880 40 10 KFCBRO 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 ZINC000257546041 572322532 /nfs/dbraw/zinc/32/25/32/572322532.db2.gz STUJMJDONFVTGM-HCTOIIPRSA-N 1 0 827.877 2.863 40 10 KFCBRO 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 ZINC000257546042 572322537 /nfs/dbraw/zinc/32/25/37/572322537.db2.gz STUJMJDONFVTGM-WELJMQIGSA-N 1 0 827.877 2.863 40 10 KFCBRO 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 ZINC000257546043 572322535 /nfs/dbraw/zinc/32/25/35/572322535.db2.gz STUJMJDONFVTGM-ZVNPBEBASA-N 1 0 827.877 2.863 40 10 KFCBRO CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC ZINC000409092603 1059003036 /nfs/dbraw/zinc/00/30/36/1059003036.db2.gz XGYAWNRJDAIYNT-HDFSHUSISA-N 1 0 634.759 2.781 40 10 KFCBRO COc1ccc(N2CCC(O)(C[N@@H+]3CCN(C(C)=O)C[C@@](O)(COc4ccc(C)c(C)c4)C3)CC2)cc1 ZINC000585282465 1059069173 /nfs/dbraw/zinc/06/91/73/1059069173.db2.gz KQXRYGTYTDGDQQ-GDLZYMKVSA-N 1 0 511.663 2.618 40 10 KFCBRO COc1ccc(N2CCC(O)(C[N@@H+]3CCN(C(C)=O)C[C@](O)(COc4ccc(C)c(C)c4)C3)CC2)cc1 ZINC000585282467 1059068753 /nfs/dbraw/zinc/06/87/53/1059068753.db2.gz KQXRYGTYTDGDQQ-LJAQVGFWSA-N 1 0 511.663 2.618 40 10 KFCBRO COc1ccc(N2CCC(O)(C[N@@H+]3CCN(C(C)=O)C[C@@](O)(COc4cc(C)cc(C)c4)C3)CC2)cc1 ZINC000585287358 1059070956 /nfs/dbraw/zinc/07/09/56/1059070956.db2.gz NHBVRLLHGSFIMT-GDLZYMKVSA-N 1 0 511.663 2.618 40 10 KFCBRO COc1ccc(N2CCC(O)(C[N@@H+]3CCN(C(C)=O)C[C@](O)(COc4cc(C)cc(C)c4)C3)CC2)cc1 ZINC000585287360 1059071773 /nfs/dbraw/zinc/07/17/73/1059071773.db2.gz NHBVRLLHGSFIMT-LJAQVGFWSA-N 1 0 511.663 2.618 40 10 KFCBRO O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccc(N3CCOCC3)cc1CNCC2=O)NCc1ccccc1F ZINC000958317596 1059748041 /nfs/dbraw/zinc/74/80/41/1059748041.db2.gz CKKJUCULNYJTFL-UPVQGACJSA-N 1 0 536.648 2.872 40 10 KFCBRO CN(CCc1ccccn1)C(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccc(N3CCOCC3)cc1CNCC2=O ZINC000958317610 1059748138 /nfs/dbraw/zinc/74/81/38/1059748138.db2.gz KFDANODBFLWCIZ-DQEYMECFSA-N 1 0 547.700 2.512 40 10 KFCBRO O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccc(N3CCOCC3)cc1CNCC2=O)NCc1ccc(F)cc1 ZINC000958317614 1059747982 /nfs/dbraw/zinc/74/79/82/1059747982.db2.gz LKEJWMCCYYBBLD-ZEQRLZLVSA-N 1 0 536.648 2.872 40 10 KFCBRO CN(CC[NH+](C)C)C(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccc(N(C)CCc3ccccn3)cc1CNCC2=O ZINC000958317649 1059748645 /nfs/dbraw/zinc/74/86/45/1059748645.db2.gz KUWVYAGQQUNLMJ-UIOOFZCWSA-N 1 0 562.759 2.674 40 10 KFCBRO O=C1NC2(CC[NH+](Cc3ccccc3O)CC2)CCOc2cc(-c3cccnc3)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548890542 1059779301 /nfs/dbraw/zinc/77/93/01/1059779301.db2.gz RXJBIMBRYPCATD-RPBOFIJWSA-N 1 0 578.691 2.512 40 10 KFCBRO