smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1nc2c(c(=O)[n-]1)N=C(CO[P@@](=O)([O-])OP(=O)([O-])[O-])CN2 ZINC000008219624 560207365 /nfs/dbraw/zinc/20/73/65/560207365.db2.gz FCQGJGLSOWZZON-UHFFFAOYSA-N -4 3 355.140 -0.511 10 0 in-vitro,metabolite FBAEHL Cc1cn(C[C@H](N)C(=O)[O-])c(=O)n(Cc2ccsc2C(=O)[O-])c1=O ZINC000016052001 220177467 /nfs/dbraw/zinc/17/74/67/220177467.db2.gz ZTAZUCRXCRXNSU-VIFPVBQESA-N -2 3 353.356 -0.462 10 0 in-vitro FBAEHL N[C@@H](CS[C@@H]1CC(=O)N(c2ccc(O)c(C(=O)[O-])c2)C1=O)C(=O)[O-] ZINC000016900406 204643574 /nfs/dbraw/zinc/64/35/74/204643574.db2.gz QHIIHUKGSFONFJ-WCBMZHEXSA-N -2 3 354.340 -0.133 10 0 FBAEHL N[C@H](CS[C@@H]1CC(=O)N(c2ccc(O)c(C(=O)[O-])c2)C1=O)C(=O)[O-] ZINC000016900407 211171851 /nfs/dbraw/zinc/17/18/51/211171851.db2.gz QHIIHUKGSFONFJ-PSASIEDQSA-N -2 3 354.340 -0.133 10 0 FBAEHL N[C@@H](CS[C@@H]1CC(=O)N(c2nc(CC(=O)[O-])cs2)C1=O)C(=O)[O-] ZINC000016900819 211171422 /nfs/dbraw/zinc/17/14/22/211171422.db2.gz IXVQDLLDDKRSLC-NKWVEPMBSA-N -2 3 359.385 -0.453 10 0 FBAEHL N[C@H](CS[C@@H]1CC(=O)N(c2nc(CC(=O)[O-])cs2)C1=O)C(=O)[O-] ZINC000016900820 211172094 /nfs/dbraw/zinc/17/20/94/211172094.db2.gz IXVQDLLDDKRSLC-RNFRBKRXSA-N -2 3 359.385 -0.453 10 0 FBAEHL N[C@H](CC1CCCCC1)C(=O)N[C@H](CCC(=O)[O-])C(=O)NCC(=O)[O-] ZINC000034269848 483576300 /nfs/dbraw/zinc/57/63/00/483576300.db2.gz CNDMSQXUUIBFPE-VXGBXAGGSA-N -2 3 357.407 -0.166 10 0 in-vitro FBAEHL O=C([O-])[C@H](Cn1cc(Br)c(=O)[n-]c1=O)NC(=O)C1CCC1 ZINC000067896265 660218214 /nfs/dbraw/zinc/21/82/14/660218214.db2.gz YOROXALVWKEXQJ-QMMMGPOBSA-N -2 3 360.164 -0.331 10 0 FBAEHL N[C@H](CS[C@H]1CC(=O)N(c2ccc(C(=O)[O-])c(O)c2)C1=O)C(=O)[O-] ZINC000096304967 222113038 /nfs/dbraw/zinc/11/30/38/222113038.db2.gz DIBPFKNCNFEEQV-SCZZXKLOSA-N -2 3 354.340 -0.133 10 0 FBAEHL N[C@@H](CS[C@H]1CC(=O)N(c2ccc(O)c(C(=O)[O-])c2)C1=O)C(=O)[O-] ZINC000102309534 209234328 /nfs/dbraw/zinc/23/43/28/209234328.db2.gz QHIIHUKGSFONFJ-WPRPVWTQSA-N -2 3 354.340 -0.133 10 0 FBAEHL N[C@H](CS[C@H]1CC(=O)N(c2ccc(O)c(C(=O)[O-])c2)C1=O)C(=O)[O-] ZINC000102309536 222293869 /nfs/dbraw/zinc/29/38/69/222293869.db2.gz QHIIHUKGSFONFJ-SCZZXKLOSA-N -2 3 354.340 -0.133 10 0 FBAEHL N[C@@H](CS[C@H]1CC(=O)N(c2nc(CC(=O)[O-])cs2)C1=O)C(=O)[O-] ZINC000102310225 222294206 /nfs/dbraw/zinc/29/42/06/222294206.db2.gz IXVQDLLDDKRSLC-BQBZGAKWSA-N -2 3 359.385 -0.453 10 0 FBAEHL COc1ccc(S(=O)(=O)NC(P(=O)([O-])[O-])P(=O)([O-])[O-])cc1 ZINC000169351255 484066819 /nfs/dbraw/zinc/06/68/19/484066819.db2.gz JPGBTOAGOAJLCR-UHFFFAOYSA-N -4 3 361.205 -0.388 10 0 FBAEHL COC[C@@](C)(NC(=O)[C@@H](C)[N-]S(=O)(=O)c1c(C)noc1C)C(=O)[O-] ZINC000262028777 243293476 /nfs/dbraw/zinc/29/34/76/243293476.db2.gz AMZMNIUBQNJARO-AMIZOPFISA-N -2 3 363.392 -0.436 10 0 FBAEHL COC[C@@](C)(NC(=O)[C@H](C)[N-]S(=O)(=O)c1c(C)noc1C)C(=O)[O-] ZINC000262028781 536804316 /nfs/dbraw/zinc/80/43/16/536804316.db2.gz AMZMNIUBQNJARO-ISVAXAHUSA-N -2 3 363.392 -0.436 10 0 FBAEHL COC[C@](C)(NC(=O)[C@@H](C)[N-]S(=O)(=O)c1c(C)noc1C)C(=O)[O-] ZINC000262028783 243295961 /nfs/dbraw/zinc/29/59/61/243295961.db2.gz AMZMNIUBQNJARO-OQPBUACISA-N -2 3 363.392 -0.436 10 0 FBAEHL COC[C@](C)(NC(=O)[C@H](C)[N-]S(=O)(=O)c1c(C)noc1C)C(=O)[O-] ZINC000262028786 243296069 /nfs/dbraw/zinc/29/60/69/243296069.db2.gz AMZMNIUBQNJARO-SDBXPKJASA-N -2 3 363.392 -0.436 10 0 FBAEHL Cc1noc(C)c1S(=O)(=O)[N-][C@H](C)C(=O)N[C@]1(C(=O)[O-])CCOC1 ZINC000262113945 243297385 /nfs/dbraw/zinc/29/73/85/243297385.db2.gz OORXMAFYTWKWAY-AMIZOPFISA-N -2 3 361.376 -0.682 10 0 FBAEHL Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)N[C@]1(C(=O)[O-])CCOC1 ZINC000262113946 243297518 /nfs/dbraw/zinc/29/75/18/243297518.db2.gz OORXMAFYTWKWAY-ISVAXAHUSA-N -2 3 361.376 -0.682 10 0 FBAEHL Cc1noc(C)c1S(=O)(=O)[N-][C@H](C)C(=O)N[C@@]1(C(=O)[O-])CCOC1 ZINC000262113947 243297333 /nfs/dbraw/zinc/29/73/33/243297333.db2.gz OORXMAFYTWKWAY-OQPBUACISA-N -2 3 361.376 -0.682 10 0 FBAEHL Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)N[C@@]1(C(=O)[O-])CCOC1 ZINC000262113948 243297502 /nfs/dbraw/zinc/29/75/02/243297502.db2.gz OORXMAFYTWKWAY-SDBXPKJASA-N -2 3 361.376 -0.682 10 0 FBAEHL CO[C@H]1C[C@@H](C(=O)[O-])N(C(=O)CCn2[n-]c(=O)c3ccccc3c2=O)C1 ZINC000262130789 243301117 /nfs/dbraw/zinc/30/11/17/243301117.db2.gz KIGIJVCLUPYVKV-GWCFXTLKSA-N -2 3 361.354 -0.220 10 0 FBAEHL CO[C@H]1C[C@H](C(=O)[O-])N(C(=O)CCn2[n-]c(=O)c3ccccc3c2=O)C1 ZINC000262130791 536818342 /nfs/dbraw/zinc/81/83/42/536818342.db2.gz KIGIJVCLUPYVKV-GXFFZTMASA-N -2 3 361.354 -0.220 10 0 FBAEHL CO[C@@H]1C[C@@H](C(=O)[O-])N(C(=O)CCn2[n-]c(=O)c3ccccc3c2=O)C1 ZINC000262130793 536760533 /nfs/dbraw/zinc/76/05/33/536760533.db2.gz KIGIJVCLUPYVKV-MFKMUULPSA-N -2 3 361.354 -0.220 10 0 FBAEHL CO[C@@H]1C[C@H](C(=O)[O-])N(C(=O)CCn2[n-]c(=O)c3ccccc3c2=O)C1 ZINC000262130796 243300434 /nfs/dbraw/zinc/30/04/34/243300434.db2.gz KIGIJVCLUPYVKV-ZWNOBZJWSA-N -2 3 361.354 -0.220 10 0 FBAEHL COCC[C@@H](NC(=O)[C@@H](C)[N-]S(=O)(=O)c1c(C)noc1C)C(=O)[O-] ZINC000262266799 243308870 /nfs/dbraw/zinc/30/88/70/243308870.db2.gz GAAGIVLNTDJZKX-PSASIEDQSA-N -2 3 363.392 -0.436 10 0 FBAEHL COCC[C@H](NC(=O)[C@@H](C)[N-]S(=O)(=O)c1c(C)noc1C)C(=O)[O-] ZINC000262266802 243308669 /nfs/dbraw/zinc/30/86/69/243308669.db2.gz GAAGIVLNTDJZKX-SCZZXKLOSA-N -2 3 363.392 -0.436 10 0 FBAEHL COCC[C@@H](NC(=O)[C@H](C)[N-]S(=O)(=O)c1c(C)noc1C)C(=O)[O-] ZINC000262266804 243308301 /nfs/dbraw/zinc/30/83/01/243308301.db2.gz GAAGIVLNTDJZKX-WCBMZHEXSA-N -2 3 363.392 -0.436 10 0 FBAEHL COCC[C@H](NC(=O)[C@H](C)[N-]S(=O)(=O)c1c(C)noc1C)C(=O)[O-] ZINC000262266806 243309013 /nfs/dbraw/zinc/30/90/13/243309013.db2.gz GAAGIVLNTDJZKX-WPRPVWTQSA-N -2 3 363.392 -0.436 10 0 FBAEHL Cc1noc(C)c1S(=O)(=O)[N-][C@H](C)C(=O)NCCSCC(=O)[O-] ZINC000262380155 243313402 /nfs/dbraw/zinc/31/34/02/243313402.db2.gz IGPCHGAGFODFSL-MRVPVSSYSA-N -2 3 365.433 -0.108 10 0 FBAEHL Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)NCCSCC(=O)[O-] ZINC000262380156 243314169 /nfs/dbraw/zinc/31/41/69/243314169.db2.gz IGPCHGAGFODFSL-QMMMGPOBSA-N -2 3 365.433 -0.108 10 0 FBAEHL COCCN(CC(=O)[O-])C(=O)[C@@H](C)[N-]S(=O)(=O)c1c(C)noc1C ZINC000262425929 243316035 /nfs/dbraw/zinc/31/60/35/243316035.db2.gz NTRUNDFAMXITEE-SECBINFHSA-N -2 3 363.392 -0.482 10 0 FBAEHL COCCN(CC(=O)[O-])C(=O)[C@H](C)[N-]S(=O)(=O)c1c(C)noc1C ZINC000262425930 243316367 /nfs/dbraw/zinc/31/63/67/243316367.db2.gz NTRUNDFAMXITEE-VIFPVBQESA-N -2 3 363.392 -0.482 10 0 FBAEHL CCOC(=O)c1c[n-]nc1S(=O)(=O)[N-]C1CC([N@@H+](CC)CC(=O)[O-])C1 ZINC000262456690 243318325 /nfs/dbraw/zinc/31/83/25/243318325.db2.gz IAVRKCXCMOXKEJ-UHFFFAOYSA-N -2 3 374.419 -0.198 10 0 FBAEHL CCOC(=O)c1c[n-]nc1S(=O)(=O)[N-]C1CC([N@H+](CC)CC(=O)[O-])C1 ZINC000262456690 243318318 /nfs/dbraw/zinc/31/83/18/243318318.db2.gz IAVRKCXCMOXKEJ-UHFFFAOYSA-N -2 3 374.419 -0.198 10 0 FBAEHL Cc1noc(C)c1S(=O)(=O)[N-][C@H](C)C(=O)N1CC[C@](F)(C(=O)[O-])C1 ZINC000262738064 243335329 /nfs/dbraw/zinc/33/53/29/243335329.db2.gz IXBXOSSNJJWFNW-AMIZOPFISA-N -2 3 363.367 -0.017 10 0 FBAEHL Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)N1CC[C@](F)(C(=O)[O-])C1 ZINC000262738065 243334505 /nfs/dbraw/zinc/33/45/05/243334505.db2.gz IXBXOSSNJJWFNW-ISVAXAHUSA-N -2 3 363.367 -0.017 10 0 FBAEHL Cc1noc(C)c1S(=O)(=O)[N-][C@H](C)C(=O)N1CC[C@@](F)(C(=O)[O-])C1 ZINC000262738067 243335338 /nfs/dbraw/zinc/33/53/38/243335338.db2.gz IXBXOSSNJJWFNW-OQPBUACISA-N -2 3 363.367 -0.017 10 0 FBAEHL Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)N1CC[C@@](F)(C(=O)[O-])C1 ZINC000262738068 243334684 /nfs/dbraw/zinc/33/46/84/243334684.db2.gz IXBXOSSNJJWFNW-SDBXPKJASA-N -2 3 363.367 -0.017 10 0 FBAEHL O=C([O-])Cn1cc(CNC(=O)CCn2[n-]c(=O)c3ccccc3c2=O)nn1 ZINC000262772337 243336897 /nfs/dbraw/zinc/33/68/97/243336897.db2.gz HMOJEQPUILWRMY-UHFFFAOYSA-N -2 3 372.341 -0.928 10 0 FBAEHL C[C@@H]([N-]S(=O)(=O)c1cccs1)C(=O)NCc1cn(CC(=O)[O-])nn1 ZINC000262798216 243337952 /nfs/dbraw/zinc/33/79/52/243337952.db2.gz MBNOEKZIZHUWDD-MRVPVSSYSA-N -2 3 373.416 -0.593 10 0 FBAEHL C[C@H]([N-]S(=O)(=O)c1cccs1)C(=O)NCc1cn(CC(=O)[O-])nn1 ZINC000262798217 243338381 /nfs/dbraw/zinc/33/83/81/243338381.db2.gz MBNOEKZIZHUWDD-QMMMGPOBSA-N -2 3 373.416 -0.593 10 0 FBAEHL Cc1noc(C)c1S(=O)(=O)[N-][C@H](C)C(=O)N1CCO[C@@H](C(=O)[O-])C1 ZINC000262975710 243342182 /nfs/dbraw/zinc/34/21/82/243342182.db2.gz MEUCCYFYRCOTBT-PSASIEDQSA-N -2 3 361.376 -0.730 10 0 FBAEHL Cc1noc(C)c1S(=O)(=O)[N-][C@H](C)C(=O)N1CCO[C@H](C(=O)[O-])C1 ZINC000262975714 243343984 /nfs/dbraw/zinc/34/39/84/243343984.db2.gz MEUCCYFYRCOTBT-SCZZXKLOSA-N -2 3 361.376 -0.730 10 0 FBAEHL Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)N1CCO[C@@H](C(=O)[O-])C1 ZINC000262975719 243343512 /nfs/dbraw/zinc/34/35/12/243343512.db2.gz MEUCCYFYRCOTBT-WCBMZHEXSA-N -2 3 361.376 -0.730 10 0 FBAEHL Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)N1CCO[C@H](C(=O)[O-])C1 ZINC000262975722 243342971 /nfs/dbraw/zinc/34/29/71/243342971.db2.gz MEUCCYFYRCOTBT-WPRPVWTQSA-N -2 3 361.376 -0.730 10 0 FBAEHL C[N-]S(=O)(=O)c1ccccc1S(=O)(=O)N1C[C@@H](C)[C@H](C(=O)[O-])C1 ZINC000263082035 536331474 /nfs/dbraw/zinc/33/14/74/536331474.db2.gz HVQJPAFRSQXLEX-NXEZZACHSA-N -2 3 362.429 -0.064 10 0 FBAEHL CS(=O)(=O)N(CC(=O)[O-])C[C@H]1CN(C(=O)c2ccccc2[O-])CCO1 ZINC000263219183 243344966 /nfs/dbraw/zinc/34/49/66/243344966.db2.gz YHOVSLQVSFSBQO-LLVKDONJSA-N -2 3 372.399 -0.421 10 0 FBAEHL CS(=O)(=O)N(CC(=O)[O-])C[C@@H]1CN(C(=O)c2ccccc2[O-])CCO1 ZINC000263219185 243346440 /nfs/dbraw/zinc/34/64/40/243346440.db2.gz YHOVSLQVSFSBQO-NSHDSACASA-N -2 3 372.399 -0.421 10 0 FBAEHL O=C([O-])CN(CC(=O)[O-])Cc1ccc(C[NH+](CC(=O)[O-])CC(=O)[O-])cc1 ZINC000584604654 484620483 /nfs/dbraw/zinc/62/04/83/484620483.db2.gz AVZPZBWVTSLNSK-UHFFFAOYSA-N -3 3 368.342 -0.371 10 0 FBAEHL O=C([O-])CN(CC(=O)[O-])Cc1ccc(CN(CC(=O)[O-])CC(=O)[O-])cc1 ZINC000584604654 484620475 /nfs/dbraw/zinc/62/04/75/484620475.db2.gz AVZPZBWVTSLNSK-UHFFFAOYSA-N -4 3 368.342 -0.371 10 0 FBAEHL O=c1[n-]c(=S)[nH]c([O-])c1S(=O)(=O)c1ccc([O-])c2ncccc12 ZINC000584653604 484620770 /nfs/dbraw/zinc/62/07/70/484620770.db2.gz ZLSLCSURYLYFSL-UHFFFAOYSA-N -3 3 351.365 -0.386 10 0 FBAEHL