smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc2[nH]c(Cc3nc4ccc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])cc4n3C)nc21 ZINC000003587853 562927252 /nfs/dbraw/zinc/92/72/52/562927252.db2.gz RNVXFIHVBGUSFZ-HNNXBMFYSA-N -2 1 471.410 1.710 1 0 JDAFML Cc1cccc2nc(Cc3nc4ccc(C(=O)N[C@@H](C[P@@](=O)([O-])O)C(=O)[O-])cc4n3C)[nH]c21 ZINC000003587853 562927253 /nfs/dbraw/zinc/92/72/53/562927253.db2.gz RNVXFIHVBGUSFZ-HNNXBMFYSA-N -2 1 471.410 1.710 1 0 JDAFML Cc1cccc2nc(Cc3nc4ccc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])cc4n3C)[nH]c21 ZINC000003587853 562927254 /nfs/dbraw/zinc/92/72/54/562927254.db2.gz RNVXFIHVBGUSFZ-HNNXBMFYSA-N -2 1 471.410 1.710 1 0 JDAFML C[C@H](c1nc2ccccc2[nH]1)c1nc2cccc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])c2n1C ZINC000013860222 563001930 /nfs/dbraw/zinc/00/19/30/563001930.db2.gz FESQCMADYYULGP-BZNIZROVSA-N -2 1 471.410 1.962 1 0 JDAFML C[C@H](c1nc2cc(C(N)=O)ccc2[nH]1)c1nc2cc(C(=O)[C@@H](C[P@](=O)([O-])O)C(=O)[O-])ccc2n1C ZINC000013860215 563001960 /nfs/dbraw/zinc/00/19/60/563001960.db2.gz MXDHXCGIJTWSKJ-ZWNOBZJWSA-N -2 1 499.420 1.762 1 0 JDAFML C[C@H](c1nc2ccccc2[nH]1)c1nc2ccc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])cc2n1C ZINC000013860220 563001977 /nfs/dbraw/zinc/00/19/77/563001977.db2.gz ZVNJVQNMVGIIHK-BDJLRTHQSA-N -2 1 471.410 1.962 1 0 JDAFML Cn1c(Cc2nc3cc(O)ccc3[nH]2)nc2ccc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])cc21 ZINC000013860251 563001996 /nfs/dbraw/zinc/00/19/96/563001996.db2.gz HGTFAIYZZVFMNW-OAHLLOKOSA-N -2 1 473.382 1.107 1 0 JDAFML Cn1c(Cc2nc3ccc(O)cc3[nH]2)nc2ccc(C(=O)N[C@H](C[P@@](=O)([O-])O)C(=O)[O-])cc21 ZINC000013860251 563001997 /nfs/dbraw/zinc/00/19/97/563001997.db2.gz HGTFAIYZZVFMNW-OAHLLOKOSA-N -2 1 473.382 1.107 1 0 JDAFML Cn1c(Cc2nc3ccc(O)cc3[nH]2)nc2ccc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])cc21 ZINC000013860251 563001998 /nfs/dbraw/zinc/00/19/98/563001998.db2.gz HGTFAIYZZVFMNW-OAHLLOKOSA-N -2 1 473.382 1.107 1 0 JDAFML C[C@@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)[O-] ZINC000026750860 563035232 /nfs/dbraw/zinc/03/52/32/563035232.db2.gz JUKHDGIMURKPAP-UXPWSPDFSA-N -2 1 453.495 1.968 1 0 JDAFML Nc1nc2c(c(=O)[nH]1)C[C@@H](CCCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2 ZINC000027100906 563039920 /nfs/dbraw/zinc/03/99/20/563039920.db2.gz GFHUCCQIBDDMRG-CZUORRHYSA-N -2 1 457.487 1.007 1 0 JDAFML Nc1nc2c(c(=O)[nH]1)C[C@H](CCCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2 ZINC000027100912 563039963 /nfs/dbraw/zinc/03/99/63/563039963.db2.gz GFHUCCQIBDDMRG-XJKSGUPXSA-N -2 1 457.487 1.007 1 0 JDAFML O=C([O-])CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)S(=O)(=O)C[P@@](=O)([O-])O ZINC000027620831 563047257 /nfs/dbraw/zinc/04/72/57/563047257.db2.gz KSMRYGYJCPJIEJ-KRWDZBQOSA-N -2 1 455.425 1.406 1 0 JDAFML Nc1nc2c(c(=O)[n-]1)N[C@H](CCNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CC2 ZINC000029318455 563100055 /nfs/dbraw/zinc/10/00/55/563100055.db2.gz KWOGIKPULGQYDN-ZFWWWQNUSA-N -3 1 458.475 1.041 1 0 JDAFML C[C@H](Cc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)C[C@H]1CNc2nc(N)[nH]c(=O)c2N1 ZINC000253848746 581097773 /nfs/dbraw/zinc/09/77/73/581097773.db2.gz BEYZYYLWBYDYNB-BYCMXARLSA-N -2 1 472.502 1.287 1 0 JDAFML C[C@H]1c2c(nc(N)[nH]c2=O)NC[C@H]1CCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000026258169 581097842 /nfs/dbraw/zinc/09/78/42/581097842.db2.gz CJYJOFHMOJCKDH-DFBGVHRSSA-N -2 1 457.487 1.178 1 0 JDAFML COc1cccc2[nH]c(Cc3nc4ccc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])cc4n3C)nc21 ZINC000003587796 562927245 /nfs/dbraw/zinc/92/72/45/562927245.db2.gz KZHDFEYBWTZJGE-AWEZNQCLSA-N -2 1 487.409 1.410 1 0 JDAFML Nc1nc2c(c(=O)[nH]1)S[C@@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2 ZINC000008642281 562948432 /nfs/dbraw/zinc/94/84/32/562948432.db2.gz KXVFDIDJQOTBSL-STQMWFEESA-N -2 1 461.500 1.331 1 0 JDAFML Nc1nc2c(c(=O)[n-]1)S[C@@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2 ZINC000008642281 562948433 /nfs/dbraw/zinc/94/84/33/562948433.db2.gz KXVFDIDJQOTBSL-STQMWFEESA-N -3 1 461.500 1.331 1 0 JDAFML Cn1c(Cc2nc3cc(F)ccc3[nH]2)nc2ccc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])cc21 ZINC000013860234 563001886 /nfs/dbraw/zinc/00/18/86/563001886.db2.gz MONOMEPHEGXJGU-OAHLLOKOSA-N -2 1 475.373 1.540 1 0 JDAFML Cn1c(Cc2nc3ccc(F)cc3[nH]2)nc2ccc(C(=O)N[C@H](C[P@@](=O)([O-])O)C(=O)[O-])cc21 ZINC000013860234 563001888 /nfs/dbraw/zinc/00/18/88/563001888.db2.gz MONOMEPHEGXJGU-OAHLLOKOSA-N -2 1 475.373 1.540 1 0 JDAFML Cn1c(Cc2nc3ccc(F)cc3[nH]2)nc2ccc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])cc21 ZINC000013860234 563001890 /nfs/dbraw/zinc/00/18/90/563001890.db2.gz MONOMEPHEGXJGU-OAHLLOKOSA-N -2 1 475.373 1.540 1 0 JDAFML C[C@@H](c1nc2ccccc2[nH]1)c1nc2ccc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])cc2n1C ZINC000013860219 563001971 /nfs/dbraw/zinc/00/19/71/563001971.db2.gz ZVNJVQNMVGIIHK-MEDUHNTESA-N -2 1 471.410 1.962 1 0 JDAFML C[C@@H](c1nc2cc(C(N)=O)ccc2[nH]1)c1nc2cc(C(=O)[C@H](C[P@](=O)([O-])O)C(=O)[O-])ccc2n1C ZINC000013860216 563002004 /nfs/dbraw/zinc/00/20/04/563002004.db2.gz MXDHXCGIJTWSKJ-GWCFXTLKSA-N -2 1 499.420 1.762 1 0 JDAFML C[C@H](c1nc2ccccc2[nH]1)c1nc2cccc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])c2n1C ZINC000013860224 563002007 /nfs/dbraw/zinc/00/20/07/563002007.db2.gz FESQCMADYYULGP-BDJLRTHQSA-N -2 1 471.410 1.962 1 0 JDAFML CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1[P@](=O)([O-])C[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000014976250 563010385 /nfs/dbraw/zinc/01/03/85/563010385.db2.gz YWCPOAHEVGIUKQ-HOJAQTOUSA-N -2 1 476.470 1.619 1 0 JDAFML C[C@@H]1c2c(nc(N)[nH]c2=O)NC[C@@H]1CCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000026258161 563024678 /nfs/dbraw/zinc/02/46/78/563024678.db2.gz CJYJOFHMOJCKDH-CQDKDKBSSA-N -2 1 457.487 1.178 1 0 JDAFML C[C@@H]1c2c(nc(N)[nH]c2=O)NC[C@H]1CCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000026258176 563024718 /nfs/dbraw/zinc/02/47/18/563024718.db2.gz CJYJOFHMOJCKDH-GLQYFDAESA-N -2 1 457.487 1.178 1 0 JDAFML Cc1cc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])sc1CC[C@H]1CNc2nc(N)[nH]c(=O)c2S1 ZINC000026505012 563029306 /nfs/dbraw/zinc/02/93/06/563029306.db2.gz JXLUUFBZGXCZRH-VHSXEESVSA-N -2 1 481.556 1.289 1 0 JDAFML Cc1cc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])sc1CC[C@H]1CNc2nc(N)[n-]c(=O)c2S1 ZINC000026505012 563029308 /nfs/dbraw/zinc/02/93/08/563029308.db2.gz JXLUUFBZGXCZRH-VHSXEESVSA-N -3 1 481.556 1.289 1 0 JDAFML C[C@H](Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CC1=Nc2c(=O)[n-]c(N)nc2NC1 ZINC000028260694 563059443 /nfs/dbraw/zinc/05/94/43/563059443.db2.gz BLLHPJWVVWYMOU-ABAIWWIYSA-N -3 1 470.486 1.167 1 0 JDAFML Nc1nc2c(c(=O)[n-]1)N[C@@H](CCNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CC2 ZINC000029318450 563100079 /nfs/dbraw/zinc/10/00/79/563100079.db2.gz KWOGIKPULGQYDN-HIFRSBDPSA-N -3 1 458.475 1.041 1 0 JDAFML C[C@@H]1c2c(nc(N)[nH]c2=O)NC[C@@H]1CCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000058587173 563207984 /nfs/dbraw/zinc/20/79/84/563207984.db2.gz CJYJOFHMOJCKDH-TUKIKUTGSA-N -2 1 457.487 1.178 1 0 JDAFML CCc1c(CNc2ccc(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])cc2)ccc2nc(N)nc(N)c21 ZINC000001731321 562923291 /nfs/dbraw/zinc/92/32/91/562923291.db2.gz MALRUKQRDHTJPO-INIZCTEOSA-N -2 1 452.471 1.626 1 0 JDAFML CCc1cc(CCCSc2c(N)nc(N)[nH]c2=O)sc1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000013606140 562978756 /nfs/dbraw/zinc/97/87/56/562978756.db2.gz YBDNVGJNYGPGFB-NSHDSACASA-N -2 1 483.572 1.743 1 0 JDAFML NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)C(F)(F)F)cc2)cc1 ZINC000013835289 563001278 /nfs/dbraw/zinc/00/12/78/563001278.db2.gz RQHWWLJUBJYGOO-UHFFFAOYSA-N -2 1 459.449 1.396 1 0 JDAFML C[C@@H](c1nc2ccccc2[nH]1)c1nc2cccc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])c2n1C ZINC000013860221 563001895 /nfs/dbraw/zinc/00/18/95/563001895.db2.gz FESQCMADYYULGP-ZBEGNZNMSA-N -2 1 471.410 1.962 1 0 JDAFML Cn1c(Cc2nc3cc(O)ccc3[nH]2)nc2ccc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])cc21 ZINC000013860250 563001955 /nfs/dbraw/zinc/00/19/55/563001955.db2.gz HGTFAIYZZVFMNW-HNNXBMFYSA-N -2 1 473.382 1.107 1 0 JDAFML Cn1c(Cc2nc3ccc(O)cc3[nH]2)nc2ccc(C(=O)N[C@@H](C[P@@](=O)([O-])O)C(=O)[O-])cc21 ZINC000013860250 563001956 /nfs/dbraw/zinc/00/19/56/563001956.db2.gz HGTFAIYZZVFMNW-HNNXBMFYSA-N -2 1 473.382 1.107 1 0 JDAFML Cn1c(Cc2nc3ccc(O)cc3[nH]2)nc2ccc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])cc21 ZINC000013860250 563001957 /nfs/dbraw/zinc/00/19/57/563001957.db2.gz HGTFAIYZZVFMNW-HNNXBMFYSA-N -2 1 473.382 1.107 1 0 JDAFML COc1ccc2[nH]c(Cc3nc4ccc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])cc4n3C)nc2c1 ZINC000013860252 563001980 /nfs/dbraw/zinc/00/19/80/563001980.db2.gz WBKABXYVMIMBTM-INIZCTEOSA-N -2 1 487.409 1.410 1 0 JDAFML COc1ccc2nc(Cc3nc4ccc(C(=O)N[C@@H](C[P@@](=O)([O-])O)C(=O)[O-])cc4n3C)[nH]c2c1 ZINC000013860252 563001981 /nfs/dbraw/zinc/00/19/81/563001981.db2.gz WBKABXYVMIMBTM-INIZCTEOSA-N -2 1 487.409 1.410 1 0 JDAFML COc1ccc2nc(Cc3nc4ccc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])cc4n3C)[nH]c2c1 ZINC000013860252 563001982 /nfs/dbraw/zinc/00/19/82/563001982.db2.gz WBKABXYVMIMBTM-INIZCTEOSA-N -2 1 487.409 1.410 1 0 JDAFML Cc1cc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])sc1CC[C@@H]1CNc2nc(N)[nH]c(=O)c2S1 ZINC000026505010 563029381 /nfs/dbraw/zinc/02/93/81/563029381.db2.gz JXLUUFBZGXCZRH-NXEZZACHSA-N -2 1 481.556 1.289 1 0 JDAFML Cc1cc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])sc1CC[C@@H]1CNc2nc(N)[n-]c(=O)c2S1 ZINC000026505010 563029383 /nfs/dbraw/zinc/02/93/83/563029383.db2.gz JXLUUFBZGXCZRH-NXEZZACHSA-N -3 1 481.556 1.289 1 0 JDAFML C[C@H](C[C@@H]1CNc2nc(N)[nH]c(=O)c2C1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027740710 563050975 /nfs/dbraw/zinc/05/09/75/563050975.db2.gz ISZMJIOSOYNEIB-WQGACYEGSA-N -2 1 457.487 1.178 1 0 JDAFML Cc1nc2ccc(S(=O)(=O)[N-]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1 ZINC000045193863 563176923 /nfs/dbraw/zinc/17/69/23/563176923.db2.gz QCJPBMQVLKBJFF-KRWDZBQOSA-N -3 1 488.478 1.080 1 0 JDAFML C=CCN1c2c(N)nc(N)nc2CC[C@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000058539491 563207079 /nfs/dbraw/zinc/20/70/79/563207079.db2.gz PFMYSPVFKUTVOH-DOTOQJQBSA-N -2 1 483.529 1.108 1 0 JDAFML CC[C@H]1c2c(nc(N)[nH]c2=O)NC[C@@H]1CCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000026263011 581097518 /nfs/dbraw/zinc/09/75/18/581097518.db2.gz GOKSNIJPDRLOBQ-XHSDSOJGSA-N -2 1 471.514 1.568 1 0 JDAFML Cc1cc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])sc1CCCSc1c(N)nc(N)[nH]c1=O ZINC000001539233 562920805 /nfs/dbraw/zinc/92/08/05/562920805.db2.gz RPXDQPDLDPKBHG-VIFPVBQESA-N -2 1 469.545 1.077 1 0 JDAFML Cc1cc(CCCSc2c(N)nc(N)[nH]c2=O)sc1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000001539232 562920788 /nfs/dbraw/zinc/92/07/88/562920788.db2.gz QSMJJFQXDNSFGZ-JTQLQIEISA-N -2 1 469.545 1.077 1 0 JDAFML Nc1nc2c(c(=O)[nH]1)S[C@@H](CCc1cccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c1)CN2 ZINC000008536421 562939577 /nfs/dbraw/zinc/93/95/77/562939577.db2.gz 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