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@H](CCc1ccccc1)N[C@@H]1Cc2ccccc2[C@H]2COC[C@H](C(=O)[O-])N2C1=O ZINC000027655059 563045338 /nfs/dbraw/zinc/04/53/38/563045338.db2.gz MONULKJBDUZWNA-DOIPELPJSA-N -2 1 438.480 1.640 1 0 IDAFML CS(=O)(=O)[N-]c1cc2cc(C(=O)[O-])nc(C(=O)c3ccc4c(c3)OCO4)c2cc1O ZINC000013490174 562990217 /nfs/dbraw/zinc/99/02/17/562990217.db2.gz VYTMVLBKQAJVGF-UHFFFAOYSA-N -2 1 430.394 1.970 1 0 IDAFML O=c1c(C(c2ccc(F)cc2)c2c([O-])nc3n(c2=O)CCS3)c([O-])nc2n1CCS2 ZINC000013635505 562998213 /nfs/dbraw/zinc/99/82/13/562998213.db2.gz UEPOVVVJRSIASS-LLVKDONJSA-N -2 1 446.485 1.742 1 0 IDAFML O=C([O-])[C@H](CCc1ccccc1)N[C@H]1Cc2ccccc2[C@@H]2COC[C@H](C(=O)[O-])N2C1=O ZINC000027655057 563045257 /nfs/dbraw/zinc/04/52/57/563045257.db2.gz MONULKJBDUZWNA-XSDIEEQYSA-N -2 1 438.480 1.640 1 0 IDAFML Nc1nc2c(c(N)n1)[C@H](CCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CC2 ZINC000029393450 563079074 /nfs/dbraw/zinc/07/90/74/563079074.db2.gz DSEABRSLDYUZCE-IUODEOHRSA-N -2 1 427.461 1.351 1 0 IDAFML COc1cc(COc2cc(O)c3c(=O)cc(C(=O)[O-])oc3c2)ccc1NC(=O)C(=O)[O-] ZINC000014980323 563017445 /nfs/dbraw/zinc/01/74/45/563017445.db2.gz VPQTWQRHEYLDMH-UHFFFAOYSA-N -2 1 429.337 1.808 1 0 IDAFML O=[P@@]([O-])(OC[C@@H]1O[C@@H](c2ccccc2)C[C@@H]1O)O[P@@](=O)([O-])O[P@@](=O)([O-])O ZINC000040510595 563104368 /nfs/dbraw/zinc/10/43/68/563104368.db2.gz XNKURTYISKMSJH-AXFHLTTASA-N -3 1 434.167 1.221 1 0 IDAFML O=[P@@]([O-])(O)O[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]1O[C@@H](c2ccccc2)C[C@@H]1O ZINC000040510595 563104370 /nfs/dbraw/zinc/10/43/70/563104370.db2.gz XNKURTYISKMSJH-AXFHLTTASA-N -3 1 434.167 1.221 1 0 IDAFML O=[P@@]([O-])(OC[C@@H]1O[C@@H](c2ccccc2)C[C@H]1O)O[P@@](=O)([O-])O[P@@](=O)([O-])O ZINC000040510596 563104375 /nfs/dbraw/zinc/10/43/75/563104375.db2.gz XNKURTYISKMSJH-MXWKQRLJSA-N -3 1 434.167 1.221 1 0 IDAFML O=[P@@]([O-])(O)O[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]1O[C@@H](c2ccccc2)C[C@H]1O ZINC000040510596 563104377 /nfs/dbraw/zinc/10/43/77/563104377.db2.gz XNKURTYISKMSJH-MXWKQRLJSA-N -3 1 434.167 1.221 1 0 IDAFML O=[P@@]([O-])(OC[C@H]1O[C@@H](c2ccccc2)C[C@H]1O)O[P@@](=O)([O-])O[P@@](=O)([O-])O ZINC000040510597 563104419 /nfs/dbraw/zinc/10/44/19/563104419.db2.gz XNKURTYISKMSJH-GMTAPVOTSA-N -3 1 434.167 1.221 1 0 IDAFML O=[P@@]([O-])(O)O[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](c2ccccc2)C[C@H]1O ZINC000040510597 563104420 /nfs/dbraw/zinc/10/44/20/563104420.db2.gz XNKURTYISKMSJH-GMTAPVOTSA-N -3 1 434.167 1.221 1 0 IDAFML COc1cc(CCOc2cc(O)c3c(=O)cc(C(=O)[O-])oc3c2)ccc1NC(=O)C(=O)[O-] ZINC000014980330 563017425 /nfs/dbraw/zinc/01/74/25/563017425.db2.gz WRJYYNLHGHGXDL-UHFFFAOYSA-N -2 1 443.364 1.850 1 0 IDAFML Nc1nc2c(c(N)n1)[C@H](CCCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CC2 ZINC000029348262 563078749 /nfs/dbraw/zinc/07/87/49/563078749.db2.gz DSPMDRAVVJOBBC-CZUORRHYSA-N -2 1 441.488 1.742 1 0 IDAFML O=[P@@]([O-])(OC[C@H]1O[C@@H](c2ccccc2)C[C@@H]1O)O[P@@](=O)([O-])O[P@@](=O)([O-])O ZINC000013492613 562990748 /nfs/dbraw/zinc/99/07/48/562990748.db2.gz XNKURTYISKMSJH-HBNTYKKESA-N -3 1 434.167 1.221 1 0 IDAFML O=[P@@]([O-])(O)O[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](c2ccccc2)C[C@@H]1O ZINC000013492613 562990751 /nfs/dbraw/zinc/99/07/51/562990751.db2.gz XNKURTYISKMSJH-HBNTYKKESA-N -3 1 434.167 1.221 1 0 IDAFML O=C([O-])[C@H](CCc1ccccc1)N[C@@H]1Cc2ccccc2[C@@H]2COC[C@H](C(=O)[O-])N2C1=O ZINC000027655054 563045223 /nfs/dbraw/zinc/04/52/23/563045223.db2.gz MONULKJBDUZWNA-JSXRDJHFSA-N -2 1 438.480 1.640 1 0 IDAFML O=C([O-])C1N=C(c2cscc2NC(=O)[N-]S(=O)(=O)c2ccccc2)[N-]C(=O)C1=O ZINC000003582321 562936522 /nfs/dbraw/zinc/93/65/22/562936522.db2.gz MGZBIBOBYYINBG-UHFFFAOYSA-N -3 1 436.427 1.413 1 0 IDAFML Nc1nc(N)c(SCCCc2cccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c2)c(=O)[nH]1 ZINC000008536419 562949568 /nfs/dbraw/zinc/94/95/68/562949568.db2.gz YHRWDSHFZKASFT-LBPRGKRZSA-N -2 1 449.489 1.119 1 0 IDAFML Nc1nc(O)c(CCCCc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)c(=O)[nH]1 ZINC000040465964 563103894 /nfs/dbraw/zinc/10/38/94/563103894.db2.gz ZOTCNCWVYGUWHD-AWEZNQCLSA-N -2 1 432.433 1.083 1 0 IDAFML O=C([O-])[C@H](CCc1ccccc1)N[C@H]1Cc2ccccc2[C@H]2COC[C@H](C(=O)[O-])N2C1=O ZINC000027655061 563045330 /nfs/dbraw/zinc/04/53/30/563045330.db2.gz MONULKJBDUZWNA-UWHLTILDSA-N -2 1 438.480 1.640 1 0 IDAFML Nc1nc2c(c(N)n1)[C@@H](CCCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CC2 ZINC000029348258 563078809 /nfs/dbraw/zinc/07/88/09/563078809.db2.gz DSPMDRAVVJOBBC-XJKSGUPXSA-N -2 1 441.488 1.742 1 0 IDAFML C[C@H](N[C@H](CCCNC(=O)OCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000013590057 562996583 /nfs/dbraw/zinc/99/65/83/562996583.db2.gz YSXIHAWDZYYCHW-UAGQMJEPSA-N -2 1 435.477 1.200 1 0 IDAFML C[C@H](N[C@@H](Cc1ccccc1)C(=O)[O-])C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)[O-] ZINC000026747575 563036414 /nfs/dbraw/zinc/03/64/14/563036414.db2.gz CKJXIEFPECQCPK-SNRMKQJTSA-N -2 1 439.468 1.578 1 0 IDAFML Nc1nc2c(c(N)n1)[C@@H](CCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CC2 ZINC000029393447 563079123 /nfs/dbraw/zinc/07/91/23/563079123.db2.gz DSEABRSLDYUZCE-SWLSCSKDSA-N -2 1 427.461 1.351 1 0 IDAFML Cc1c(CNc2ccc(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])cc2)ccc2nc(N)nc(N)c12 ZINC000001712177 562924492 /nfs/dbraw/zinc/92/44/92/562924492.db2.gz NTKNUVXCGJPJQP-HNNXBMFYSA-N -2 1 438.444 1.372 1 0 IDAFML Nc1nc2ncc(N(CCC[P@](=O)([O-])O)Cc3ccc(C(=O)[O-])cc3)cc2c(=O)[nH]1 ZINC000066079502 563157867 /nfs/dbraw/zinc/15/78/67/563157867.db2.gz VHYFOYIUHDKUTI-UHFFFAOYSA-N -2 1 433.361 1.173 1 0 IDAFML Cc1c(CNc2ccc(C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])cc2)ccc2nc(N)nc(N)c12 ZINC000013513358 562991045 /nfs/dbraw/zinc/99/10/45/562991045.db2.gz NTKNUVXCGJPJQP-OAHLLOKOSA-N -2 1 438.444 1.372 1 0 IDAFML C[C@H](N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000013590056 562996558 /nfs/dbraw/zinc/99/65/58/562996558.db2.gz YSXIHAWDZYYCHW-XIRDDKMYSA-N -2 1 435.477 1.200 1 0 IDAFML CC(C)C[C@H](N[P@](=O)([O-])CNC(=O)OCc1ccccc1)[C@@H](O)N[C@@H](C)C(=O)[O-] ZINC000027874546 563047750 /nfs/dbraw/zinc/04/77/50/563047750.db2.gz XTBIUZOMGBQNBK-CWRNSKLLSA-N -2 1 431.426 1.441 1 0 IDAFML CC(C)C[C@H](N[P@](=O)([O-])CNC(=O)OCc1ccccc1)[C@H](O)N[C@@H](C)C(=O)[O-] ZINC000040514718 563104412 /nfs/dbraw/zinc/10/44/12/563104412.db2.gz XTBIUZOMGBQNBK-BPUTZDHNSA-N -2 1 431.426 1.441 1 0 IDAFML