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([O-])c1ccc(NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC[P@@](=O)([O-])O)cc1 ZINC000001534882 562920598 /nfs/dbraw/zinc/92/05/98/562920598.db2.gz JDKUZYYBXRCCFM-NRFANRHFSA-N -2 1 454.419 3.326 1 0 JGAFML O=C([O-])c1ccc(NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)[NH2+]CP(=O)([O-])[O-])cc1 ZINC000001534882 562920600 /nfs/dbraw/zinc/92/06/00/562920600.db2.gz JDKUZYYBXRCCFM-NRFANRHFSA-N -2 1 454.419 3.326 1 0 JGAFML O=C([O-])C[C@H](NC(=O)OCc1ccccc1)C(=O)CO[N-]C(=O)CCc1cccc2ccccc21 ZINC000058581329 563207757 /nfs/dbraw/zinc/20/77/57/563207757.db2.gz ASWXZMMUPKXSHC-QFIPXVFZSA-N -2 1 478.501 3.159 1 0 JGAFML O=C([O-])c1c([N-]S(=O)(=O)c2ccccc2NCCCN2CCCC2=O)ccc2c1CCCC2 ZINC000014964561 563008772 /nfs/dbraw/zinc/00/87/72/563008772.db2.gz APUWJHNYSRMDBE-UHFFFAOYSA-N -2 1 471.579 3.489 1 0 JGAFML C/C(=C\CO[P@@](=O)([O-])O[P@@](=O)([O-])O)CC/C=C(\C)CN1C(=O)c2ccccc2C1=O ZINC000036330522 563125979 /nfs/dbraw/zinc/12/59/79/563125979.db2.gz QGRDFFXXOTYLEH-KIYZNAMYSA-N -2 1 459.328 3.182 1 0 in-vivo JGAFML C/C(=C\CO[P@@](=O)([O-])O[P@](=O)([O-])O)CC/C=C(\C)CN1C(=O)c2ccccc2C1=O ZINC000036330522 563125981 /nfs/dbraw/zinc/12/59/81/563125981.db2.gz QGRDFFXXOTYLEH-KIYZNAMYSA-N -2 1 459.328 3.182 1 0 in-vivo JGAFML O=C([O-])c1ccc(NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC[P@@](=O)([O-])O)cc1 ZINC000013900386 563004411 /nfs/dbraw/zinc/00/44/11/563004411.db2.gz JDKUZYYBXRCCFM-OAQYLSRUSA-N -2 1 454.419 3.326 1 0 JGAFML O=C([O-])c1ccc(NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)[NH2+]CP(=O)([O-])[O-])cc1 ZINC000013900386 563004412 /nfs/dbraw/zinc/00/44/12/563004412.db2.gz JDKUZYYBXRCCFM-OAQYLSRUSA-N -2 1 454.419 3.326 1 0 JGAFML O=[P@]([O-])(O)[C@H](Cc1cccc2c1OCO2)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[n-]1 ZINC000026006181 563021638 /nfs/dbraw/zinc/02/16/38/563021638.db2.gz XVTHDQIYTRAPLI-RBBKRZOGSA-N -2 1 493.460 3.215 1 0 JGAFML C/C(=C\CO[P@@](=O)([O-])O[P@@](=O)([O-])O)COC(=O)c1cccc(C(=O)c2ccccc2)c1 ZINC000036330527 563126040 /nfs/dbraw/zinc/12/60/40/563126040.db2.gz TVKJCTARWUXOGZ-GXDHUFHOSA-N -2 1 470.307 3.247 1 0 in-vivo JGAFML C/C(=C\CO[P@@](=O)([O-])O[P@](=O)([O-])O)COC(=O)c1cccc(C(=O)c2ccccc2)c1 ZINC000036330527 563126041 /nfs/dbraw/zinc/12/60/41/563126041.db2.gz TVKJCTARWUXOGZ-GXDHUFHOSA-N -2 1 470.307 3.247 1 0 in-vivo JGAFML O=[P@]([O-])(O)[C@@H](Cc1cccc2c1OCO2)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[n-]1 ZINC000026006176 563021594 /nfs/dbraw/zinc/02/15/94/563021594.db2.gz XVTHDQIYTRAPLI-UNMCSNQZSA-N -2 1 493.460 3.215 1 0 JGAFML Cc1ccccc1C[C@H](NC[P@@](=O)([O-])O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-] ZINC000026651101 563032053 /nfs/dbraw/zinc/03/20/53/563032053.db2.gz OYOZJKFWWAKHED-ZEQRLZLVSA-N -2 1 496.500 3.110 1 0 JGAFML Cc1ccccc1C[C@H](NC[P@](=O)([O-])O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-] ZINC000026651101 563032054 /nfs/dbraw/zinc/03/20/54/563032054.db2.gz OYOZJKFWWAKHED-ZEQRLZLVSA-N -2 1 496.500 3.110 1 0 JGAFML C/C(=C\CO[P@@](=O)([O-])O[P@@](=O)([O-])O)COC(=O)c1ccc(C(=O)c2ccccc2)cc1 ZINC000034074950 563112105 /nfs/dbraw/zinc/11/21/05/563112105.db2.gz VYOANQROSOQCCL-SDNWHVSQSA-N -2 1 470.307 3.247 1 0 JGAFML C/C(=C\CO[P@@](=O)([O-])O[P@](=O)([O-])O)COC(=O)c1ccc(C(=O)c2ccccc2)cc1 ZINC000034074950 563112106 /nfs/dbraw/zinc/11/21/06/563112106.db2.gz VYOANQROSOQCCL-SDNWHVSQSA-N -2 1 470.307 3.247 1 0 JGAFML O=[P@]([O-])(O)[C@H](Cc1ccc2c(c1)OCO2)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[n-]1 ZINC000026010640 563021723 /nfs/dbraw/zinc/02/17/23/563021723.db2.gz VICZFKNTXNDQOA-NZQKXSOJSA-N -2 1 493.460 3.215 1 0 JGAFML CC(=O)Cc1cc([O-])cc2oc(C[C@]3(C)CC(=O)c4c(CC(C)=O)cc([O-])cc4O3)cc(=O)c12 ZINC000040848428 563149586 /nfs/dbraw/zinc/14/95/86/563149586.db2.gz GEBKTFOJHPZDJE-AREMUKBSSA-N -2 1 464.470 3.434 1 0 JGAFML NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4N)c3O)[nH]c2c1 ZINC000006061812 562936735 /nfs/dbraw/zinc/93/67/35/562936735.db2.gz KLIWSPNZLMZLEF-CQSZACIVSA-N -2 1 459.462 3.112 1 0 in-vitro JGAFML O=[P@]([O-])(O)[C@@H](Cc1ccc2c(c1)OCO2)N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[n-]1 ZINC000026006419 563021620 /nfs/dbraw/zinc/02/16/20/563021620.db2.gz VICZFKNTXNDQOA-OFNKIYASSA-N -2 1 493.460 3.215 1 0 JGAFML O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc12)NC[P@](=O)([O-])O ZINC000013805016 562995108 /nfs/dbraw/zinc/99/51/08/562995108.db2.gz HGHPDYKGLTVDPS-SFTDATJTSA-N -2 1 496.456 3.034 1 0 JGAFML O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc12)NC[P@@](=O)([O-])O ZINC000013805016 562995110 /nfs/dbraw/zinc/99/51/10/562995110.db2.gz HGHPDYKGLTVDPS-SFTDATJTSA-N -2 1 496.456 3.034 1 0 JGAFML O=[P@]([O-])(O)[C@H](Cc1ccc2c(c1)OCO2)N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[n-]1 ZINC000026006425 563021608 /nfs/dbraw/zinc/02/16/08/563021608.db2.gz VICZFKNTXNDQOA-NFBKMPQASA-N -2 1 493.460 3.215 1 0 JGAFML O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc12)NC[P@](=O)([O-])O ZINC000027555278 563046422 /nfs/dbraw/zinc/04/64/22/563046422.db2.gz HGHPDYKGLTVDPS-LEWJYISDSA-N -2 1 496.456 3.034 1 0 JGAFML O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc12)NC[P@@](=O)([O-])O ZINC000027555278 563046423 /nfs/dbraw/zinc/04/64/23/563046423.db2.gz HGHPDYKGLTVDPS-LEWJYISDSA-N -2 1 496.456 3.034 1 0 JGAFML O=[P@]([O-])(O)[C@@H](Cc1ccc2c(c1)OCO2)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[n-]1 ZINC000026010634 563021701 /nfs/dbraw/zinc/02/17/01/563021701.db2.gz VICZFKNTXNDQOA-REWPJTCUSA-N -2 1 493.460 3.215 1 0 JGAFML O=S(=O)([O-])CCn1c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2c2c1CCCC2 ZINC000028338284 563060133 /nfs/dbraw/zinc/06/01/33/563060133.db2.gz DLRKVBUJBAROPQ-UHFFFAOYSA-N -2 1 452.529 3.348 1 0 JGAFML CCC(c1c([O-])c(C(C)=O)c(O)c(C(C)=O)c1O)c1c(O)c(C(C)=O)c([O-])c(C(C)=O)c1O ZINC000045373104 563193930 /nfs/dbraw/zinc/19/39/30/563193930.db2.gz FIPKKWGUZOAROR-UHFFFAOYSA-N -2 1 460.435 3.273 1 0 JGAFML COc1cccc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(C(=O)[O-])cc4)c3c(=O)[n-]2)c1 ZINC000013985431 563005402 /nfs/dbraw/zinc/00/54/02/563005402.db2.gz YNHGVYGMFAREOF-UHFFFAOYSA-N -2 1 491.475 3.321 1 0 in-vitro JGAFML CC(=O)Cc1cc([O-])cc2oc(C[C@@]3(C)CC(=O)c4c(CC(C)=O)cc([O-])cc4O3)cc(=O)c12 ZINC000040848430 563149601 /nfs/dbraw/zinc/14/96/01/563149601.db2.gz GEBKTFOJHPZDJE-SANMLTNESA-N -2 1 464.470 3.434 1 0 JGAFML