smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c2ncn(CC(=O)NN=Cc3ccc(C(=O)[O-])cc3)c2c(=O)n(C)c1=O ZINC000254749879 961323010 /nfs/dbraw/zinc/32/30/10/961323010.db2.gz XBQIOXSRDLBNTP-UHFFFAOYSA-N -1 0 384.352 -0.718 20 50 GBGDRM O=C([O-])NCC(=O)NNC(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000286803662 962888682 /nfs/dbraw/zinc/88/86/82/962888682.db2.gz QZDQVXMJPIARMM-UHFFFAOYSA-N -1 0 383.836 -0.127 20 50 GBGDRM O=C([O-])NCC(=O)NNC(=O)CN1CCN(Cc2ccccc2Cl)CC1 ZINC000286828050 962888068 /nfs/dbraw/zinc/88/80/68/962888068.db2.gz UJWDHCATGIRIPP-UHFFFAOYSA-N -1 0 383.836 -0.127 20 50 GBGDRM Cn1nc(SCC(=O)NN=Cc2ccc(C(=O)[O-])cc2)c(=O)n(C)c1=O ZINC000730569142 978296751 /nfs/dbraw/zinc/29/67/51/978296751.db2.gz PNACGVAWCOEPHM-UHFFFAOYSA-N -1 0 377.382 -0.580 20 50 GBGDRM Cn1nc(SCC(=O)NN=Cc2ccccc2C(=O)[O-])c(=O)n(C)c1=O ZINC000730569414 978296516 /nfs/dbraw/zinc/29/65/16/978296516.db2.gz ZNRFDWUWKDWPEW-UHFFFAOYSA-N -1 0 377.382 -0.580 20 50 GBGDRM CC(=O)NCCNC(=O)CCC(=O)NNc1oc(C(C)C)nc1-c1nnn[n-]1 ZINC000735472841 944664806 /nfs/dbraw/zinc/66/48/06/944664806.db2.gz BBTYPWQJOOOSPF-UHFFFAOYSA-N -1 0 393.408 -0.546 20 50 GBGDRM CC(C)(C)OC(=O)NCCNC(=O)N[N-]C(=O)c1ccc(-c2nn[nH]n2)cn1 ZINC000735636452 944681135 /nfs/dbraw/zinc/68/11/35/944681135.db2.gz VOQXUWXEDHYDER-UHFFFAOYSA-N -1 0 391.392 -0.270 20 50 GBGDRM CC(C)NC(=O)C(=O)N[N-]S(=O)(=O)c1ccc(Cl)c(-c2nn[nH]n2)c1 ZINC000735881660 944708201 /nfs/dbraw/zinc/70/82/01/944708201.db2.gz KVZIEXRAHZYDJU-UHFFFAOYSA-N -1 0 387.809 -0.646 20 50 GBGDRM CC(C)NC(=O)C(=O)N[N-]S(=O)(=O)c1ccc(-c2nn[nH]n2)c(Cl)c1 ZINC000735883148 944709229 /nfs/dbraw/zinc/70/92/29/944709229.db2.gz WTXWDVGNGFTVNW-UHFFFAOYSA-N -1 0 387.809 -0.646 20 50 GBGDRM CC(C)c1nc(-c2nnn[n-]2)c(NNC(=O)Cn2cnc3c2ncnc3N)o1 ZINC000735940453 944724766 /nfs/dbraw/zinc/72/47/66/944724766.db2.gz ZOEZUHGBERQWOJ-UHFFFAOYSA-N -1 0 384.364 -0.157 20 50 GBGDRM CC(C)(NC(=O)[O-])C(=O)OCC(=O)NNC(=O)[C@H]1COc2ccccc2O1 ZINC000736332934 978320242 /nfs/dbraw/zinc/32/02/42/978320242.db2.gz MQUWGWHXDPXAJO-LLVKDONJSA-N -1 0 381.341 -0.437 20 50 GBGDRM CC(C)(NC(=O)[O-])C(=O)OCC(=O)NNC(=O)[C@@H]1COc2ccccc2O1 ZINC000736332938 978320028 /nfs/dbraw/zinc/32/00/28/978320028.db2.gz MQUWGWHXDPXAJO-NSHDSACASA-N -1 0 381.341 -0.437 20 50 GBGDRM CCC(CC)NC(=O)C(=O)N[N-]S(=O)(=O)c1ccc(-c2nn[nH]n2)cc1F ZINC000736344518 944804750 /nfs/dbraw/zinc/80/47/50/944804750.db2.gz AEGBOGQENHMJOT-UHFFFAOYSA-N -1 0 399.408 -0.380 20 50 GBGDRM CCC(CC)NC(=O)C(=O)N[N-]S(=O)(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000736344547 944804191 /nfs/dbraw/zinc/80/41/91/944804191.db2.gz AMWPWCZYKOMALL-UHFFFAOYSA-N -1 0 381.418 -0.519 20 50 GBGDRM CCC(CC)NC(=O)C(=O)N[N-]S(=O)(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736345851 944804455 /nfs/dbraw/zinc/80/44/55/944804455.db2.gz MSIYEWADAHZAHU-UHFFFAOYSA-N -1 0 381.418 -0.519 20 50 GBGDRM CCC(CC)NC(=O)C(=O)N[N-]S(=O)(=O)c1cc(-c2nn[nH]n2)ccc1C ZINC000736346212 944804602 /nfs/dbraw/zinc/80/46/02/944804602.db2.gz UZXAILWKYRAQMN-UHFFFAOYSA-N -1 0 395.445 -0.211 20 50 GBGDRM CCC(CC)NC(=O)C(=O)N[N-]S(=O)(=O)c1ccccc1-c1nn[nH]n1 ZINC000736346379 944805338 /nfs/dbraw/zinc/80/53/38/944805338.db2.gz ZNNVRYDHSOGDHS-UHFFFAOYSA-N -1 0 381.418 -0.519 20 50 GBGDRM CCC(CC)NC(=O)C(=O)N[N-]S(=O)(=O)c1ccc(-c2nn[nH]n2)cc1C ZINC000736346393 944804629 /nfs/dbraw/zinc/80/46/29/944804629.db2.gz ZYHKNAYOLGXVJR-UHFFFAOYSA-N -1 0 395.445 -0.211 20 50 GBGDRM CC(C)[C@@H](NC(=O)[O-])C(=O)NNC(=O)c1cccc(S(=O)(=O)N(C)C)c1 ZINC000736374338 978324453 /nfs/dbraw/zinc/32/44/53/978324453.db2.gz IPPDLQROFBXDHY-GFCCVEGCSA-N -1 0 386.430 -0.010 20 50 GBGDRM CC(C)[C@H](NC(=O)[O-])C(=O)NNC(=O)c1cccc(S(=O)(=O)N(C)C)c1 ZINC000736374339 978324420 /nfs/dbraw/zinc/32/44/20/978324420.db2.gz IPPDLQROFBXDHY-LBPRGKRZSA-N -1 0 386.430 -0.010 20 50 GBGDRM CC(C)[C@@H](NC(=O)[O-])C(=O)OCC(=O)NNC(=O)[C@@H]1COc2ccccc2O1 ZINC000736381890 978328361 /nfs/dbraw/zinc/32/83/61/978328361.db2.gz MUEZQVFRKWEOOI-GXTWGEPZSA-N -1 0 395.368 -0.191 20 50 GBGDRM CC(C)[C@H](NC(=O)[O-])C(=O)OCC(=O)NNC(=O)[C@@H]1COc2ccccc2O1 ZINC000736381892 978328650 /nfs/dbraw/zinc/32/86/50/978328650.db2.gz MUEZQVFRKWEOOI-JSGCOSHPSA-N -1 0 395.368 -0.191 20 50 GBGDRM CC(C)[C@H](NC(=O)[O-])C(=O)OCC(=O)NNC(=O)[C@H]1COc2ccccc2O1 ZINC000736381895 978328704 /nfs/dbraw/zinc/32/87/04/978328704.db2.gz MUEZQVFRKWEOOI-OCCSQVGLSA-N -1 0 395.368 -0.191 20 50 GBGDRM CC(C)[C@@H](NC(=O)[O-])C(=O)OCC(=O)NNC(=O)[C@H]1COc2ccccc2O1 ZINC000736381897 978328561 /nfs/dbraw/zinc/32/85/61/978328561.db2.gz MUEZQVFRKWEOOI-TZMCWYRMSA-N -1 0 395.368 -0.191 20 50 GBGDRM CNS(=O)(=O)c1ccc(C(=O)[N-]NC(=O)c2cccc(-c3nn[nH]n3)c2)o1 ZINC000736883810 944905381 /nfs/dbraw/zinc/90/53/81/944905381.db2.gz RQKLXNHRHYKIJC-UHFFFAOYSA-N -1 0 391.369 -0.557 20 50 GBGDRM COC(=O)c1ccc(S(=O)(=O)[N-]NC(=O)c2cccc(-c3nn[nH]n3)c2)o1 ZINC000736947629 944917465 /nfs/dbraw/zinc/91/74/65/944917465.db2.gz BRHSRJCZAWOENM-UHFFFAOYSA-N -1 0 392.353 -0.130 20 50 GBGDRM COC(=O)c1ccc(S(=O)(=O)[N-]NC(=O)c2ccc(-c3nn[nH]n3)cc2)o1 ZINC000736948607 944917744 /nfs/dbraw/zinc/91/77/44/944917744.db2.gz JWXUOLOQAJIJEL-UHFFFAOYSA-N -1 0 392.353 -0.130 20 50 GBGDRM COc1c(C(=O)[N-]NC(=O)COc2ccc(-c3nn[nH]n3)cc2)c(C)nn1C ZINC000737025341 944934787 /nfs/dbraw/zinc/93/47/87/944934787.db2.gz YNOAJJBKQKTWGR-UHFFFAOYSA-N -1 0 386.372 -0.243 20 50 GBGDRM COc1cc(-c2nn[nH]n2)ccc1OCCCC(=O)NNC(=O)CN(C)C ZINC000737031595 944938444 /nfs/dbraw/zinc/93/84/44/944938444.db2.gz AEFCJHCJHUIYNU-UHFFFAOYSA-N -1 0 377.405 -0.257 20 50 GBGDRM COc1cc(-c2nn[nH]n2)ccc1OCCCC(=O)N[N-]C(=O)c1cn[nH]n1 ZINC000737033465 944937609 /nfs/dbraw/zinc/93/76/09/944937609.db2.gz POGSYJMVUORHMB-UHFFFAOYSA-N -1 0 387.360 -0.386 20 50 GBGDRM CCCn1nc(C(=O)NNS(=O)(=O)CCC(=O)[O-])c2ccccc2c1=O ZINC000737052163 978377292 /nfs/dbraw/zinc/37/72/92/978377292.db2.gz YAVUYWZIUAVXFK-UHFFFAOYSA-N -1 0 382.398 -0.155 20 50 GBGDRM COc1ccccc1C(=O)N[N-]S(=O)(=O)c1ccc(-c2nn[nH]n2)nc1 ZINC000737139210 944966471 /nfs/dbraw/zinc/96/64/71/944966471.db2.gz URIGDOCMTQGSDS-UHFFFAOYSA-N -1 0 375.370 -0.106 20 50 GBGDRM CS(=O)(=O)c1ccc(C(=O)[N-]NC(=O)c2ccc(-c3nn[nH]n3)cc2)o1 ZINC000737173736 944976517 /nfs/dbraw/zinc/97/65/17/944976517.db2.gz MYWGCWWMUOWKPW-UHFFFAOYSA-N -1 0 376.354 -0.062 20 50 GBGDRM CS(=O)(=O)c1ccc(C(=O)[N-]NC(=O)c2cccc(-c3nn[nH]n3)c2)o1 ZINC000737174207 944976490 /nfs/dbraw/zinc/97/64/90/944976490.db2.gz SFCSDMDJTIMTBQ-UHFFFAOYSA-N -1 0 376.354 -0.062 20 50 GBGDRM CS(=O)(=O)c1cccc(C(=O)N[N-]C(=O)c2ccc(-c3nn[nH]n3)cn2)c1 ZINC000737174548 944976606 /nfs/dbraw/zinc/97/66/06/944976606.db2.gz YCNHHOAFKBBDJE-UHFFFAOYSA-N -1 0 387.381 -0.260 20 50 GBGDRM CCOc1cc(C(=O)NNC(=O)C(=O)N2CCCC2)ccc1OCC(=O)[O-] ZINC000737185430 978385756 /nfs/dbraw/zinc/38/57/56/978385756.db2.gz RNJXBYQCYNJXJO-UHFFFAOYSA-N -1 0 379.369 -0.068 20 50 GBGDRM Cc1[nH]c(=O)c(-c2nnn[n-]2)c(C)c1CCC(=O)NNC(=O)c1cnn(C)c1 ZINC000737201447 944982301 /nfs/dbraw/zinc/98/23/01/944982301.db2.gz SHINUSYXOMEOLY-UHFFFAOYSA-N -1 0 385.388 -0.289 20 50 GBGDRM Cc1n[nH]c(C(=O)[N-]NC(=O)COc2ccc(-c3nn[nH]n3)cc2)c1[N+](=O)[O-] ZINC000737201600 944982198 /nfs/dbraw/zinc/98/21/98/944982198.db2.gz HSZXSTHRGLXETC-UHFFFAOYSA-N -1 0 387.316 -0.354 20 50 GBGDRM Cc1c(C=C(C#N)C(=O)N2CCO[C@@H](c3nnn[n-]3)C2)cc(-c2nn[nH]n2)n1C ZINC000737213674 945006031 /nfs/dbraw/zinc/00/60/31/945006031.db2.gz VPJCWHKEAUWTKI-HQIZRNBFSA-N -1 0 395.387 -0.466 20 50 GBGDRM Cc1c(C=C(C#N)C(=O)N2CCO[C@H](c3nnn[n-]3)C2)cc(-c2nn[nH]n2)n1C ZINC000737213675 945007065 /nfs/dbraw/zinc/00/70/65/945007065.db2.gz VPJCWHKEAUWTKI-KKNAONHISA-N -1 0 395.387 -0.466 20 50 GBGDRM Cc1c(C=C(C#N)C(=O)N2CCO[C@H](c3nnn[n-]3)C2)cc(-c2nn[nH]n2)n1C ZINC000737213676 945005206 /nfs/dbraw/zinc/00/52/06/945005206.db2.gz VPJCWHKEAUWTKI-PTJCHJMSSA-N -1 0 395.387 -0.466 20 50 GBGDRM Cc1c(C=C(C#N)C(=O)N2CCO[C@@H](c3nnn[n-]3)C2)cc(-c2nn[nH]n2)n1C ZINC000737213677 945006306 /nfs/dbraw/zinc/00/63/06/945006306.db2.gz VPJCWHKEAUWTKI-ZRVMKQEGSA-N -1 0 395.387 -0.466 20 50 GBGDRM Cc1cc(C)n2nc(C(=O)[N-]NC(=O)c3cccc(-c4nn[nH]n4)c3)nc2n1 ZINC000737256004 945022429 /nfs/dbraw/zinc/02/24/29/945022429.db2.gz GBYQCFITOOUZHU-UHFFFAOYSA-N -1 0 378.356 -0.004 20 50 GBGDRM CN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)CCSCC(=O)[O-])c1 ZINC000737374283 978400951 /nfs/dbraw/zinc/40/09/51/978400951.db2.gz OTKRAHKXOQCBAG-UHFFFAOYSA-N -1 0 389.455 -0.094 20 50 GBGDRM CN(CCCC(=O)OCC(=O)NNC(=O)[C@H]1COc2ccccc2O1)C(=O)[O-] ZINC000737433093 978408719 /nfs/dbraw/zinc/40/87/19/978408719.db2.gz FFNNMLGXHQIZTO-CYBMUJFWSA-N -1 0 395.368 -0.093 20 50 GBGDRM CN(CCCC(=O)OCC(=O)NNC(=O)[C@@H]1COc2ccccc2O1)C(=O)[O-] ZINC000737433094 978408684 /nfs/dbraw/zinc/40/86/84/978408684.db2.gz FFNNMLGXHQIZTO-ZDUSSCGKSA-N -1 0 395.368 -0.093 20 50 GBGDRM Cc1nc(SCC(=O)N[N-]C(=O)c2cn[nH]n2)c(-c2nn[nH]n2)c(C)c1C ZINC000737484038 945079086 /nfs/dbraw/zinc/07/90/86/945079086.db2.gz RMUIQEHKWRBJJP-UHFFFAOYSA-N -1 0 388.417 -0.142 20 50 GBGDRM Cc1nc2c(-c3nn[nH]n3)cnn2c(C)c1CCC(=O)N[N-]C(=O)c1cn[nH]n1 ZINC000737486828 945078926 /nfs/dbraw/zinc/07/89/26/945078926.db2.gz FKRRPROVBLHVFT-UHFFFAOYSA-N -1 0 396.375 -0.962 20 50 GBGDRM Cc1nc2c(-c3nn[nH]n3)cnn2c(C)c1CCC(=O)NNC(=O)CN(C)C ZINC000737488204 945083008 /nfs/dbraw/zinc/08/30/08/945083008.db2.gz RBZJZAFOMVDCIR-UHFFFAOYSA-N -1 0 386.420 -0.832 20 50 GBGDRM CN1CCN(S(=O)(=O)c2ccc(NNC(=O)[C@H]3C[C@@H]3C(=O)[O-])cc2)CC1 ZINC000737528323 978413533 /nfs/dbraw/zinc/41/35/33/978413533.db2.gz DSBUVXAWICLAOL-KBPBESRZSA-N -1 0 382.442 -0.214 20 50 GBGDRM CN1CCN(S(=O)(=O)c2ccc(NNC(=O)[C@@H]3C[C@@H]3C(=O)[O-])cc2)CC1 ZINC000737528324 978413479 /nfs/dbraw/zinc/41/34/79/978413479.db2.gz DSBUVXAWICLAOL-KGLIPLIRSA-N -1 0 382.442 -0.214 20 50 GBGDRM CN1CCN(S(=O)(=O)c2ccc(NNC(=O)[C@H]3C[C@H]3C(=O)[O-])cc2)CC1 ZINC000737528325 978413669 /nfs/dbraw/zinc/41/36/69/978413669.db2.gz DSBUVXAWICLAOL-UONOGXRCSA-N -1 0 382.442 -0.214 20 50 GBGDRM CN1CCN(S(=O)(=O)c2ccc(NNC(=O)[C@@H]3C[C@H]3C(=O)[O-])cc2)CC1 ZINC000737528326 978413601 /nfs/dbraw/zinc/41/36/01/978413601.db2.gz DSBUVXAWICLAOL-ZIAGYGMSSA-N -1 0 382.442 -0.214 20 50 GBGDRM CN1CCN(S(=O)(=O)c2ccc[nH]c2=NNC(=O)[C@@H]2C[C@H]2C(=O)[O-])CC1 ZINC000737528535 978413664 /nfs/dbraw/zinc/41/36/64/978413664.db2.gz HGHNZUDXFVHOSO-GHMZBOCLSA-N -1 0 383.430 -0.819 20 50 GBGDRM CN1CCN(S(=O)(=O)c2ccc[nH]c2=NNC(=O)[C@@H]2C[C@@H]2C(=O)[O-])CC1 ZINC000737528536 978413679 /nfs/dbraw/zinc/41/36/79/978413679.db2.gz HGHNZUDXFVHOSO-MNOVXSKESA-N -1 0 383.430 -0.819 20 50 GBGDRM CN1CCN(S(=O)(=O)c2ccc[nH]c2=NNC(=O)[C@H]2C[C@@H]2C(=O)[O-])CC1 ZINC000737528537 978413545 /nfs/dbraw/zinc/41/35/45/978413545.db2.gz HGHNZUDXFVHOSO-QWRGUYRKSA-N -1 0 383.430 -0.819 20 50 GBGDRM CN1CCN(S(=O)(=O)c2ccc[nH]c2=NNC(=O)[C@H]2C[C@H]2C(=O)[O-])CC1 ZINC000737528538 978413473 /nfs/dbraw/zinc/41/34/73/978413473.db2.gz HGHNZUDXFVHOSO-WDEREUQCSA-N -1 0 383.430 -0.819 20 50 GBGDRM CN(CC(=O)NNc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1)C(=O)[O-] ZINC000737528539 978413577 /nfs/dbraw/zinc/41/35/77/978413577.db2.gz HGKVAJUHSWYZHK-UHFFFAOYSA-N -1 0 385.446 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O=C([O-])NCCNC(=O)NNC(=O)c1cncc(I)c1 ZINC000834242985 605309415 /nfs/dbraw/zinc/30/94/15/605309415.db2.gz DGJHAKCHMRAGCF-UHFFFAOYSA-N -1 0 393.141 -0.102 20 50 GBGDRM O=C([O-])NCCNC(=O)NNC(=O)[C@@H]1CC(=O)N(c2c(F)cccc2F)C1 ZINC000834243035 605703295 /nfs/dbraw/zinc/70/32/95/605703295.db2.gz FSFZGWOJYSHTRH-MRVPVSSYSA-N -1 0 385.327 -0.084 20 50 GBGDRM O=C([O-])NCCNC(=O)NNC(=O)[C@H]1CC(=O)N(c2c(F)cccc2F)C1 ZINC000834243036 605703315 /nfs/dbraw/zinc/70/33/15/605703315.db2.gz FSFZGWOJYSHTRH-QMMMGPOBSA-N -1 0 385.327 -0.084 20 50 GBGDRM O=C([O-])NCCNC(=O)NNC(=O)[C@H]1CCCN1C(=O)c1ccccc1O ZINC000834243693 605838965 /nfs/dbraw/zinc/83/89/65/605838965.db2.gz RDMLZWYLIPHABT-LLVKDONJSA-N -1 0 379.373 -0.405 20 50 GBGDRM O=C([O-])NCCNC(=O)NNC(=O)[C@@H]1CCCN1C(=O)c1ccccc1O ZINC000834243695 605839091 /nfs/dbraw/zinc/83/90/91/605839091.db2.gz RDMLZWYLIPHABT-NSHDSACASA-N -1 0 379.373 -0.405 20 50 GBGDRM O=C([O-])NCCNC(=O)NNC(=O)c1ccc(=O)n(-c2ccccc2F)n1 ZINC000834243748 606051271 /nfs/dbraw/zinc/05/12/71/606051271.db2.gz SCMSWERONIAXTO-UHFFFAOYSA-N -1 0 378.320 -0.417 20 50 GBGDRM O=C([O-])N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NNC(=O)[C@@H]1COCCO1 ZINC000834252762 605931501 /nfs/dbraw/zinc/93/15/01/605931501.db2.gz RWDUJSKSWDCMTE-KBPBESRZSA-N -1 0 376.369 -0.091 20 50 GBGDRM O=C([O-])N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NNC(=O)[C@H]1COCCO1 ZINC000834252763 605931613 /nfs/dbraw/zinc/93/16/13/605931613.db2.gz RWDUJSKSWDCMTE-UONOGXRCSA-N -1 0 376.369 -0.091 20 50 GBGDRM O=C([O-])N1CCC[C@H]1C(=O)N1CCN(S(=O)(=O)CBr)CC1 ZINC000834287520 605379386 /nfs/dbraw/zinc/37/93/86/605379386.db2.gz NUSZKHSYUPLLPI-VIFPVBQESA-N -1 0 384.252 -0.045 20 50 GBGDRM O=C([O-])N1CCC(NC(=O)NNC(=O)c2cnc3c(c2)NC(=O)CO3)CC1 ZINC000834290517 605704267 /nfs/dbraw/zinc/70/42/67/605704267.db2.gz VJFDKHPIYRIYEI-UHFFFAOYSA-N -1 0 378.345 -0.501 20 50 GBGDRM CCOCC(=O)NNC(=O)N[C@H]1CCN([C@@H](C(=O)[O-])c2ccccc2)C1=O ZINC000840993120 955578947 /nfs/dbraw/zinc/57/89/47/955578947.db2.gz JXMXIKWRSYPNSP-GXTWGEPZSA-N 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ZINC000844242261 955654815 /nfs/dbraw/zinc/65/48/15/955654815.db2.gz SSVWQBNEBICPIN-UHFFFAOYSA-N -1 0 398.803 -0.662 20 50 GBGDRM CCc1sc(C(=O)NNC(=O)CN2CCN(C(=O)C(=O)[O-])CC2)cc1C ZINC000844242724 955654072 /nfs/dbraw/zinc/65/40/72/955654072.db2.gz YVVHDGXLRJBQMD-UHFFFAOYSA-N -1 0 382.442 -0.391 20 50 GBGDRM C#CCNS(=O)(=O)c1ccc(C(=O)NN=c2ccc(-c3nnn[n-]3)c[nH]2)cc1 ZINC001573286239 946799712 /nfs/dbraw/zinc/79/97/12/946799712.db2.gz WXXKHWKKLYOBQH-UHFFFAOYSA-N -1 0 398.408 -0.070 20 50 GBGDRM C=CCNC(=S)NNC(=O)[C@]1(C(=O)[O-])CN(C(=O)OC(C)(C)C)CCO1 ZINC001573336671 958520609 /nfs/dbraw/zinc/52/06/09/958520609.db2.gz GNSREYGBWYTOMU-HNNXBMFYSA-N -1 0 388.446 -0.242 20 50 GBGDRM C=CCNC(=S)NNC(=O)[C@@]1(C(=O)[O-])CN(C(=O)OC(C)(C)C)CCO1 ZINC001573336674 958520701 /nfs/dbraw/zinc/52/07/01/958520701.db2.gz GNSREYGBWYTOMU-OAHLLOKOSA-N -1 0 388.446 -0.242 20 50 GBGDRM CC(C)[C@@H](C(=O)[O-])C(=O)NN=c1[nH]cccc1S(=O)(=O)N1CCN(C)CC1 ZINC001573489530 959001050 /nfs/dbraw/zinc/00/10/50/959001050.db2.gz IBBHZFFIQZWSCP-CYBMUJFWSA-N -1 0 399.473 -0.182 20 50 GBGDRM CC(C)[C@H](C(=O)[O-])C(=O)NN=c1[nH]cccc1S(=O)(=O)N1CCN(C)CC1 ZINC001573489531 959000590 /nfs/dbraw/zinc/00/05/90/959000590.db2.gz IBBHZFFIQZWSCP-ZDUSSCGKSA-N -1 0 399.473 -0.182 20 50 GBGDRM CCOc1ccccc1OCC(=O)NNC(=O)[C@H]1CCCN(CC(=O)[O-])C1=O ZINC001573925804 961548607 /nfs/dbraw/zinc/54/86/07/961548607.db2.gz ANYDESBJRALDAR-GFCCVEGCSA-N -1 0 393.396 -0.065 20 50 GBGDRM CCOc1ccccc1OCC(=O)NNC(=O)[C@@H]1CCCN(CC(=O)[O-])C1=O ZINC001573925805 961547695 /nfs/dbraw/zinc/54/76/95/961547695.db2.gz ANYDESBJRALDAR-LBPRGKRZSA-N -1 0 393.396 -0.065 20 50 GBGDRM CN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)c2cc(C(=O)[O-])nn2C)c1 ZINC001573991215 961830189 /nfs/dbraw/zinc/83/01/89/961830189.db2.gz CYWNAQSDUOEKLW-UHFFFAOYSA-N -1 0 395.397 -0.557 20 50 GBGDRM CN(C)c1cccc(C(=O)NNC(=O)C2(C(=O)[O-])CCS(=O)(=O)CC2)c1 ZINC001573997042 961846436 /nfs/dbraw/zinc/84/64/36/961846436.db2.gz LFTWUQOLYQEKIT-UHFFFAOYSA-N -1 0 383.426 -0.207 20 50 GBGDRM COc1ccccc1CC(=O)NNC(=O)C1(C(=O)[O-])CCS(=O)(=O)CC1 ZINC001574236812 960434617 /nfs/dbraw/zinc/43/46/17/960434617.db2.gz GWJQHJWWQAXBKX-UHFFFAOYSA-N -1 0 384.410 -0.335 20 50 GBGDRM CS(=O)(=O)c1cccc(C(=O)NNC(=O)[C@H]2CCCN(CC(=O)[O-])C2=O)c1 ZINC001574250936 960517826 /nfs/dbraw/zinc/51/78/26/960517826.db2.gz SZSJEJPLXDERLM-GFCCVEGCSA-N -1 0 397.409 -0.826 20 50 GBGDRM CS(=O)(=O)c1cccc(C(=O)NNC(=O)[C@@H]2CCCN(CC(=O)[O-])C2=O)c1 ZINC001574250939 960518003 /nfs/dbraw/zinc/51/80/03/960518003.db2.gz SZSJEJPLXDERLM-LBPRGKRZSA-N -1 0 397.409 -0.826 20 50 GBGDRM Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)[C@H]2CC[C@H]2C(=O)[O-])cc1 ZINC001574377945 961097252 /nfs/dbraw/zinc/09/72/52/961097252.db2.gz FEQNOVYBRKGSKB-QWHCGFSZSA-N -1 0 383.426 -0.126 20 50 GBGDRM Cc1nc2ccccn2c1C(=O)NNC(=O)NCCOCCOCC(=O)[O-] ZINC001574426510 961367807 /nfs/dbraw/zinc/36/78/07/961367807.db2.gz IFCPINSEVYLGOS-UHFFFAOYSA-N -1 0 379.373 -0.295 20 50 GBGDRM Cn1cccc1C(=O)NNC(=O)[C@]1(C(=O)[O-])CN(C(=O)OC(C)(C)C)CCO1 ZINC001574456758 961517860 /nfs/dbraw/zinc/51/78/60/961517860.db2.gz RQVHNVAUAKJJJT-KRWDZBQOSA-N -1 0 396.400 -0.123 20 50 GBGDRM Cn1cccc1C(=O)NNC(=O)[C@@]1(C(=O)[O-])CN(C(=O)OC(C)(C)C)CCO1 ZINC001574456760 961517785 /nfs/dbraw/zinc/51/77/85/961517785.db2.gz RQVHNVAUAKJJJT-QGZVFWFLSA-N -1 0 396.400 -0.123 20 50 GBGDRM O=C([O-])[C@H](C(=O)NNC(=O)CN1CCN(C(=O)c2ccccc2)CC1)C1CC1 ZINC001574527257 961889073 /nfs/dbraw/zinc/88/90/73/961889073.db2.gz PQVFNSRNKLMTKW-INIZCTEOSA-N -1 0 388.424 -0.297 20 50 GBGDRM O=C([O-])[C@@H](C(=O)NNC(=O)CN1CCN(C(=O)c2ccccc2)CC1)C1CC1 ZINC001574527258 961891387 /nfs/dbraw/zinc/89/13/87/961891387.db2.gz PQVFNSRNKLMTKW-MRXNPFEDSA-N -1 0 388.424 -0.297 20 50 GBGDRM O=C([O-])C1(C(=O)NNC(=O)[C@H]2COc3ccccc3O2)CCS(=O)(=O)CC1 ZINC001574578803 962094513 /nfs/dbraw/zinc/09/45/13/962094513.db2.gz PQGANLHHFJGVIK-GFCCVEGCSA-N -1 0 398.393 -0.747 20 50 GBGDRM O=C([O-])C1(C(=O)NNC(=O)[C@@H]2COc3ccccc3O2)CCS(=O)(=O)CC1 ZINC001574578804 962094436 /nfs/dbraw/zinc/09/44/36/962094436.db2.gz PQGANLHHFJGVIK-LBPRGKRZSA-N -1 0 398.393 -0.747 20 50 GBGDRM O=C([O-])C1(C(=O)NN=c2ncc(Br)c[nH]2)CCS(=O)(=O)CC1 ZINC001574633066 962304290 /nfs/dbraw/zinc/30/42/90/962304290.db2.gz HYRZSFGGJFXKJS-UHFFFAOYSA-N -1 0 393.219 -0.038 20 50 GBGDRM O=C([O-])CCCC(=O)NNC(=O)CN1CCN(C(=O)c2ccccc2)CC1 ZINC001574697420 962668196 /nfs/dbraw/zinc/66/81/96/962668196.db2.gz NXWSPTBVTNFMRP-UHFFFAOYSA-N -1 0 376.413 -0.153 20 50 GBGDRM O=C([O-])COCC(=O)NNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 ZINC001574729665 983272494 /nfs/dbraw/zinc/27/24/94/983272494.db2.gz BOFBXHRQKQDIRA-UHFFFAOYSA-N -1 0 385.398 -0.667 20 50 GBGDRM O=C([O-])COCCOCCNC(=O)NNC(=O)c1ccc2c(c1)OCCO2 ZINC001574730660 962835521 /nfs/dbraw/zinc/83/55/21/962835521.db2.gz QEZMQQOOTPKHRT-UHFFFAOYSA-N -1 0 383.357 -0.480 20 50 GBGDRM CC(=O)NCCN(CC(=O)NNC(=O)Cc1nc(C)cs1)[C@@H](C)C(=O)[O-] ZINC001588513881 958775592 /nfs/dbraw/zinc/77/55/92/958775592.db2.gz YFKPWBBMLLOODL-JTQLQIEISA-N -1 0 385.446 -0.947 20 50 GBGDRM CC(=O)NCCN(CC(=O)NNC(=O)Cc1nc(C)cs1)[C@H](C)C(=O)[O-] ZINC001588513882 958774186 /nfs/dbraw/zinc/77/41/86/958774186.db2.gz YFKPWBBMLLOODL-SNVBAGLBSA-N -1 0 385.446 -0.947 20 50 GBGDRM CC(C)(C)C(=O)NCCCC(=O)NNC(=O)[C@H]1CCCN(CC(=O)[O-])C1=O ZINC001588630825 959606040 /nfs/dbraw/zinc/60/60/40/959606040.db2.gz IIFPPNLQAKCUTF-LLVKDONJSA-N -1 0 384.433 -0.601 20 50 GBGDRM CC(C)(C)C(=O)NCCCC(=O)NNC(=O)[C@@H]1CCCN(CC(=O)[O-])C1=O ZINC001588630826 959605516 /nfs/dbraw/zinc/60/55/16/959605516.db2.gz IIFPPNLQAKCUTF-NSHDSACASA-N -1 0 384.433 -0.601 20 50 GBGDRM CC(C)(C)OC(=O)N1CCO[C@](C(=O)[O-])(C(=O)NNC(=O)c2ccc[nH]2)C1 ZINC001588699105 960790683 /nfs/dbraw/zinc/79/06/83/960790683.db2.gz NFAKYKNVSYFMGU-INIZCTEOSA-N -1 0 382.373 -0.134 20 50 GBGDRM CC(C)(C)OC(=O)N1CCO[C@@](C(=O)[O-])(C(=O)NNC(=O)c2ccc[nH]2)C1 ZINC001588699106 960791061 /nfs/dbraw/zinc/79/10/61/960791061.db2.gz NFAKYKNVSYFMGU-MRXNPFEDSA-N -1 0 382.373 -0.134 20 50 GBGDRM CC(=O)NNC(=O)C(=O)Nc1cccc(C(=O)N2CCCC[C@@H]2C(=O)[O-])c1 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