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-])C[C@H]1[C@@H](C(=O)[O-])[C@H](C(=O)[O-])C[C@@H]1C(=O)[O-] ZINC000215654045 304087389 /nfs/dbraw/zinc/08/73/89/304087389.db2.gz RHRNYXVSZLSRRP-LPWFLVPJSA-N -4 0 260.198 -0.417 40 0 CBABRL CC(C)(C)OC(=O)N[C@@H](C(=O)[O-])[C@@H](O)CC(=O)[O-] ZINC000208060734 372866703 /nfs/dbraw/zinc/86/67/03/372866703.db2.gz ZMUMAEIDTULRJZ-CAHLUQPWSA-N -2 0 263.246 -0.200 40 0 CBABRL O=C([O-])C[C@@H](C[S@](=O)C[P@](=O)([O-])O)C(=O)[O-] ZINC000005502155 304073518 /nfs/dbraw/zinc/07/35/18/304073518.db2.gz ZSUMMIONAWKOPK-FOIQGAMDSA-N -3 0 274.187 -0.954 40 0 CBABRL O=C([O-])C[C@@H](C[S@@](=O)C[P@](=O)([O-])O)C(=O)[O-] ZINC000005502153 304073635 /nfs/dbraw/zinc/07/36/35/304073635.db2.gz ZSUMMIONAWKOPK-LQMFNZFOSA-N -3 0 274.187 -0.954 40 0 CBABRL O=C([O-])C[C@@H]1[C@@H](C(=O)[O-])[C@H](C(=O)[O-])C[C@@H]1C(=O)[O-] ZINC000215654097 304080912 /nfs/dbraw/zinc/08/09/12/304080912.db2.gz RHRNYXVSZLSRRP-MEOJTODESA-N -4 0 260.198 -0.417 40 0 CBABRL O=C([O-])C[C@@H]1[C@H](C(=O)[O-])C[C@@H](C(=O)[O-])[C@H]1C(=O)[O-] ZINC000036489549 304080970 /nfs/dbraw/zinc/08/09/70/304080970.db2.gz RHRNYXVSZLSRRP-WYWMIBKRSA-N -4 0 260.198 -0.417 40 0 CBABRL O=C([O-])C[C@H]1[C@H](C(=O)[O-])C[C@@H](C(=O)[O-])[C@@H]1C(=O)[O-] ZINC000215654195 304087335 /nfs/dbraw/zinc/08/73/35/304087335.db2.gz RHRNYXVSZLSRRP-TWLZVZROSA-N -4 0 260.198 -0.417 40 0 CBABRL O=C([O-])c1cnc(NCCN2CCOCC2)[nH]c1=O ZINC000217673000 544489664 /nfs/dbraw/zinc/48/96/64/544489664.db2.gz RTVBFJXYVVUROY-UHFFFAOYSA-N -2 0 268.273 -0.788 40 0 CBABRL C[C@@](O)(C(=O)[O-])[C@H](NC(=O)c1ccccc1)C(=O)[O-] ZINC000001737911 351305670 /nfs/dbraw/zinc/30/56/70/351305670.db2.gz YTMRXGWMDUWDKS-PELKAZGASA-N -2 0 267.237 -0.295 40 0 CBABRL C[C@](O)(C(=O)[O-])[C@@H](NC(=O)c1ccccc1)C(=O)[O-] ZINC000001737914 351305818 /nfs/dbraw/zinc/30/58/18/351305818.db2.gz YTMRXGWMDUWDKS-QPUJVOFHSA-N -2 0 267.237 -0.295 40 0 CBABRL COC(=O)[C@@H]([C@H](C(=O)OC)[P@@H](=O)[O-])[PH](=O)[O-] ZINC000015188642 351340889 /nfs/dbraw/zinc/34/08/89/351340889.db2.gz BPYIRXBRBUWDRR-QWWZWVQMSA-N -2 0 274.102 -0.996 40 0 CBABRL O=C([O-])/C=C/C(=O)NCCCCNC(=O)/C=C\C(=O)[O-] ZINC000104369407 351790932 /nfs/dbraw/zinc/79/09/32/351790932.db2.gz ZLTXUIXUAWPYSU-CIIODKQPSA-N -2 0 284.268 -0.719 40 0 CBABRL O=C([O-])[C@@]12C(=O)NC(=O)[C@]1(C(=O)[O-])C21CCCCC1 ZINC000001627189 304165252 /nfs/dbraw/zinc/16/52/52/304165252.db2.gz OPTGTJBGZGBSKV-TXEJJXNPSA-N -2 0 267.237 -0.251 40 0 CBABRL O=C([O-])/C=C/C(=O)NCCCCNC(=O)/C=C/C(=O)[O-] ZINC000001679082 169740113 /nfs/dbraw/zinc/74/01/13/169740113.db2.gz ZLTXUIXUAWPYSU-GGWOSOGESA-N -2 0 284.268 -0.719 40 0 CBABRL O=C([O-])CNC(=O)c1cccc(C(=O)NCC(=O)[O-])c1 ZINC000004601717 169988837 /nfs/dbraw/zinc/98/88/37/169988837.db2.gz JALGRXWGRUDMLW-UHFFFAOYSA-N -2 0 280.236 -0.685 40 0 CBABRL O=C([O-])CCC(=O)N1CCN(C(=O)CCC(=O)[O-])CC1 ZINC000038682833 174151945 /nfs/dbraw/zinc/15/19/45/174151945.db2.gz KHSXKNBMCTULKW-UHFFFAOYSA-N -2 0 286.284 -0.613 40 0 CBABRL CC(C)(C)OC(=O)NC[C@H](C(=O)[O-])[C@H](O)C(=O)[O-] ZINC000225805728 333182669 /nfs/dbraw/zinc/18/26/69/333182669.db2.gz CTQDGDKIFCGDIC-WDSKDSINSA-N -2 0 263.246 -0.343 40 0 CBABRL NC(C(=O)[O-])(C(=O)[O-])C(=O)OCc1ccccc1 ZINC000096662718 351775683 /nfs/dbraw/zinc/77/56/83/351775683.db2.gz YSFBYEOLMBUZHL-UHFFFAOYSA-N -2 0 253.210 -0.404 40 0 CBABRL C[C@H]1C[C@H](C(=O)[O-])C[C@@]1(C(=O)[O-])S(C)(=O)=O ZINC000096532506 351774840 /nfs/dbraw/zinc/77/48/40/351774840.db2.gz WBHWQZBYUGBWMS-ATVXKPNKSA-N -2 0 250.272 -0.015 40 0 CBABRL [NH3+][C@@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)C(=O)[O-] ZINC000021984106 372758042 /nfs/dbraw/zinc/75/80/42/372758042.db2.gz SZIGXRNNKJDSAT-QMMMGPOBSA-N -2 0 283.236 -0.442 40 0 CBABRL O=C([O-])[C@@H](CO)[N-]C(=O)C(Cl)(Cl)Cl ZINC000006360523 170195254 /nfs/dbraw/zinc/19/52/54/170195254.db2.gz DXVLDRJNENBXDL-UWTATZPHSA-N -2 0 250.465 -0.082 40 0 CBABRL O=C([O-])c1cc(C(=O)[O-])cc(S(=O)(=O)NCCO)c1 ZINC000001760557 351305926 /nfs/dbraw/zinc/30/59/26/351305926.db2.gz FTDNLZBUHWINMF-UHFFFAOYSA-N -2 0 289.265 -0.646 40 0 CBABRL COC(=O)[C@H]([C@@H](C(=O)OC)[P@@H](=O)[O-])[PH](=O)[O-] ZINC000015188640 351340500 /nfs/dbraw/zinc/34/05/00/351340500.db2.gz BPYIRXBRBUWDRR-IMJSIDKUSA-N -2 0 274.102 -0.996 40 0 CBABRL O=C([O-])CN1C(=O)S[C@H]([C@@H]2SC(=O)[N-]C2=O)C1=O ZINC000065090474 351587143 /nfs/dbraw/zinc/58/71/43/351587143.db2.gz ISBUDJYFBRDNEO-IUYQGCFVSA-N -2 0 290.278 -0.513 40 0 CBABRL CC(C)(C)OC(=O)N[C@H](C(=O)[O-])[C@@H](O)CC(=O)[O-] ZINC000075629688 351668569 /nfs/dbraw/zinc/66/85/69/351668569.db2.gz ZMUMAEIDTULRJZ-FSPLSTOPSA-N -2 0 263.246 -0.200 40 0 CBABRL C[C@@H]1C[C@@H](C(=O)[O-])C[C@]1(C(=O)[O-])S(C)(=O)=O ZINC000110770855 351800504 /nfs/dbraw/zinc/80/05/04/351800504.db2.gz WBHWQZBYUGBWMS-KCRUCZTKSA-N -2 0 250.272 -0.015 40 0 CBABRL O=C([O-])C[C@@H]1[C@H](C(=O)[O-])C[C@H](C(=O)[O-])[C@H]1C(=O)[O-] ZINC000250663965 304080858 /nfs/dbraw/zinc/08/08/58/304080858.db2.gz RHRNYXVSZLSRRP-CXXDYQFHSA-N -4 0 260.198 -0.417 40 0 CBABRL O=c1[n-]c(=O)c(S(=O)(=O)[N-]C2CCCCC2)n[nH]1 ZINC000008649155 170344060 /nfs/dbraw/zinc/34/40/60/170344060.db2.gz VCGPLFNCCMZIPR-UHFFFAOYSA-N -2 0 274.302 -0.106 40 0 CBABRL O=C([O-])c1nn(-c2ccc(F)cc2)c(=O)[n-]c1=O ZINC000044226608 419430921 /nfs/dbraw/zinc/43/09/21/419430921.db2.gz POADQXDIBDIOPL-UHFFFAOYSA-N -2 0 251.173 -0.242 40 0 CBABRL CC(C)(C)OC(=O)NC[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-] ZINC000225805690 333182508 /nfs/dbraw/zinc/18/25/08/333182508.db2.gz CTQDGDKIFCGDIC-NTSWFWBYSA-N -2 0 263.246 -0.343 40 0 CBABRL Cc1nnc(N2N=C(C(=O)[O-])CCC2=O)[n-]c1=O ZINC000256027817 136594178 /nfs/dbraw/zinc/59/41/78/136594178.db2.gz DNTGXIOTJYRIRO-UHFFFAOYSA-N -2 0 251.202 -0.547 40 0 CBABRL CC(C)(C)OC(=O)N[C@H](CS(=O)(=O)[O-])C(=O)[O-] ZINC000001642986 351305167 /nfs/dbraw/zinc/30/51/67/351305167.db2.gz OBDTYOCDTWYTGV-RXMQYKEDSA-N -2 0 269.275 -0.148 40 0 CBABRL O=C([O-])C[C@H](C[S@](=O)C[P@](=O)([O-])O)C(=O)[O-] ZINC000005502262 304081561 /nfs/dbraw/zinc/08/15/61/304081561.db2.gz ZSUMMIONAWKOPK-SOQXXWAFSA-N -3 0 274.187 -0.954 40 0 CBABRL O=C([O-])C[C@H](NC(=O)[C@@H]1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)[O-])C(=O)[O-] ZINC000016137515 304081941 /nfs/dbraw/zinc/08/19/41/304081941.db2.gz PKWZMTHRJLLUGJ-ZABDLSDTSA-N -3 0 297.263 -0.447 40 0 CBABRL O=C([O-])c1cc2nsnc2cc1[C@@H](O)[C@@H](O)C(=O)[O-] ZINC000005670206 304229789 /nfs/dbraw/zinc/22/97/89/304229789.db2.gz XZANKAXKIVBGOZ-HTQZYQBOSA-N -2 0 284.249 -0.132 40 0 CBABRL [NH3+][C@@]1(C(=O)[O-])CCc2cc(P(=O)([O-])[O-])ccc21 ZINC000028223592 544418182 /nfs/dbraw/zinc/41/81/82/544418182.db2.gz ZNQZXIHSJUDIKL-JTQLQIEISA-N -2 0 257.182 -0.326 40 0 in-vitro CBABRL C[C@@H]1C[C@@H](C(=O)[O-])C[C@@]1(C(=O)[O-])S(C)(=O)=O ZINC000096532508 419477278 /nfs/dbraw/zinc/47/72/78/419477278.db2.gz WBHWQZBYUGBWMS-HCVRKRLWSA-N -2 0 250.272 -0.015 40 0 CBABRL O=C([O-])[C@H](O)[C@@](O)(C(=O)[O-])c1ccc(F)c(F)c1 ZINC000685936003 545082879 /nfs/dbraw/zinc/08/28/79/545082879.db2.gz AHBTXTFRPVZTKH-OIBJUYFYSA-N -2 0 262.164 -0.318 40 0 CBABRL O=C([O-])CCC(=O)NCCOC(=O)CCC(=O)[O-] ZINC000001571824 351303935 /nfs/dbraw/zinc/30/39/35/351303935.db2.gz MPHWCLDPGAENIW-UHFFFAOYSA-N -2 0 261.230 -0.625 40 0 CBABRL O=C([O-])CN1C(=O)S[C@@H]([C@@H]2SC(=O)[N-]C2=O)C1=O ZINC000065090473 351587325 /nfs/dbraw/zinc/58/73/25/351587325.db2.gz ISBUDJYFBRDNEO-IMJSIDKUSA-N -2 0 290.278 -0.513 40 0 CBABRL C[C@H]1C[C@@H](C(=O)[O-])C[C@@]1(C(=O)[O-])S(C)(=O)=O ZINC000096532510 351775152 /nfs/dbraw/zinc/77/51/52/351775152.db2.gz WBHWQZBYUGBWMS-CCGCGBOQSA-N -2 0 250.272 -0.015 40 0 CBABRL O=C([O-])C[C@@H]1[C@H](C(=O)[O-])C[C@@H](C(=O)[O-])[C@@H]1C(=O)[O-] ZINC000215654150 304080896 /nfs/dbraw/zinc/08/08/96/304080896.db2.gz RHRNYXVSZLSRRP-FNKGTGPASA-N -4 0 260.198 -0.417 40 0 CBABRL O=C([O-])c1cc2nsnc2cc1[C@@H](O)[C@H](O)C(=O)[O-] ZINC000005670205 372755775 /nfs/dbraw/zinc/75/57/75/372755775.db2.gz XZANKAXKIVBGOZ-SFYZADRCSA-N -2 0 284.249 -0.132 40 0 CBABRL O=C([O-])c1cc(NCCO)c(C(=O)[O-])cc1NCCO ZINC000004621796 304226023 /nfs/dbraw/zinc/22/60/23/304226023.db2.gz WMMMRRMAXFEULE-UHFFFAOYSA-N -2 0 284.268 -0.109 40 0 CBABRL C[C@@](O)(C(=O)[O-])[C@@H](NC(=O)c1ccccc1)C(=O)[O-] ZINC000001737916 169753119 /nfs/dbraw/zinc/75/31/19/169753119.db2.gz YTMRXGWMDUWDKS-UFBFGSQYSA-N -2 0 267.237 -0.295 40 0 CBABRL O=C([O-])[C@@H](O)[C@](O)(C(=O)[O-])c1ccc(F)c(F)c1 ZINC000685936004 545082697 /nfs/dbraw/zinc/08/26/97/545082697.db2.gz AHBTXTFRPVZTKH-XCBNKYQSSA-N -2 0 262.164 -0.318 40 0 CBABRL O=C([O-])[C@H](CO)[N-]C(=O)C(Cl)(Cl)Cl ZINC000001691080 351305864 /nfs/dbraw/zinc/30/58/64/351305864.db2.gz DXVLDRJNENBXDL-REOHCLBHSA-N -2 0 250.465 -0.082 40 0 CBABRL CCOC(=O)[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])C(=O)OCC ZINC000003204925 351312723 /nfs/dbraw/zinc/31/27/23/351312723.db2.gz LDVWFPQWUVLCAU-OLQVQODUSA-N -2 0 262.214 -0.486 40 0 CBABRL COC(=O)[C@H](CC(=O)[O-])[C@@H](CC(=O)[O-])C(=O)OC ZINC000034305041 351384344 /nfs/dbraw/zinc/38/43/44/351384344.db2.gz FKFVPINWMGATEI-PHDIDXHHSA-N -2 0 262.214 -0.486 40 0 CBABRL O=C([O-])CN(CC(=O)[O-])C(=O)[C@@H]1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)[O-] ZINC000006691898 304065865 /nfs/dbraw/zinc/06/58/65/304065865.db2.gz ZYAKWTNQXTXTBY-HJGGDWJDSA-N -3 0 297.263 -0.493 40 0 CBABRL O=C([O-])C[C@H](NC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-])C(=O)[O-] ZINC000033681785 304081968 /nfs/dbraw/zinc/08/19/68/304081968.db2.gz PKWZMTHRJLLUGJ-ZNOTVFHTSA-N -3 0 297.263 -0.447 40 0 CBABRL O=C([O-])[C@@H](O)[C@@](O)(C(=O)[O-])c1ccc(F)c(F)c1 ZINC000685936002 545082878 /nfs/dbraw/zinc/08/28/78/545082878.db2.gz AHBTXTFRPVZTKH-GMSGAONNSA-N -2 0 262.164 -0.318 40 0 CBABRL [O-]c1c(O)cc[n+]([O-])c1-c1c([O-])c(O)cc[n+]1[O-] ZINC000150339637 534460855 /nfs/dbraw/zinc/46/08/55/534460855.db2.gz JEWWXPOUSBVQKG-UHFFFAOYSA-N -2 0 252.182 -0.557 40 0 in-vitro CBABRL O=C([O-])/C=C\C(=O)NCCCCNC(=O)/C=C\C(=O)[O-] ZINC000104369403 185986531 /nfs/dbraw/zinc/98/65/31/185986531.db2.gz ZLTXUIXUAWPYSU-GLIMQPGKSA-N -2 0 284.268 -0.719 40 0 CBABRL O=C([O-])c1cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c1 ZINC000001847771 351306966 /nfs/dbraw/zinc/30/69/66/351306966.db2.gz LZRAAMHXKXNHEF-UHFFFAOYSA-N -3 0 282.251 -0.122 40 0 CBABRL [NH3+][C@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)C(=O)[O-] ZINC000002539998 351309164 /nfs/dbraw/zinc/30/91/64/351309164.db2.gz SZIGXRNNKJDSAT-MRVPVSSYSA-N -2 0 283.236 -0.442 40 0 CBABRL CCOC(=O)[C@@H](C(=O)[O-])[C@H](C(=O)[O-])C(=O)OCC ZINC000003204928 351312712 /nfs/dbraw/zinc/31/27/12/351312712.db2.gz LDVWFPQWUVLCAU-PHDIDXHHSA-N -2 0 262.214 -0.486 40 0 CBABRL O=C([O-])CNC(=O)OCCCCOC(=O)NCC(=O)[O-] ZINC000004538688 351320860 /nfs/dbraw/zinc/32/08/60/351320860.db2.gz LSASSJWXIOYUQL-UHFFFAOYSA-N -2 0 292.244 -0.612 40 0 CBABRL CC(C)(C)OC(=O)N[C@H](C(=O)[O-])[C@H](O)CC(=O)[O-] ZINC000137155735 351922088 /nfs/dbraw/zinc/92/20/88/351922088.db2.gz ZMUMAEIDTULRJZ-VDTYLAMSSA-N -2 0 263.246 -0.200 40 0 CBABRL 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