smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)CCN1C(=O)COCC12CN(Cc1cc(F)c(F)cc1[O-])C2 ZINC001276191028 861345628 /nfs/dbraw/zinc/34/56/28/861345628.db2.gz CLOSBYJQQDMPMV-UHFFFAOYSA-N 0 1 355.385 0.645 20 10 FCCDMN O=C1CO[C@@]2(CCN(Cc3cc(O)c(O)cc3O)C2)CN1C1COC1 ZINC001276781504 861608064 /nfs/dbraw/zinc/60/80/64/861608064.db2.gz XKHLJWGESXWOFL-QGZVFWFLSA-N 0 1 350.371 0.006 20 10 FCCDMN O=C([O-])c1cnn2c1[nH]c(C[N@@H+]1CCS[C@H]3COCC[C@H]31)cc2=O ZINC001118318307 847379387 /nfs/dbraw/zinc/37/93/87/847379387.db2.gz DPVGWMJMIBIZBO-NEPJUHHUSA-N 0 1 350.400 0.839 20 10 FCCDMN O=C([O-])c1cnn2c1[nH]c(C[N@H+]1CCS[C@H]3COCC[C@H]31)cc2=O ZINC001118318307 847379389 /nfs/dbraw/zinc/37/93/89/847379389.db2.gz DPVGWMJMIBIZBO-NEPJUHHUSA-N 0 1 350.400 0.839 20 10 FCCDMN CC1(N2CCOCC2)CCN(C(=O)CN2C(=O)CSC2=S)CC1 ZINC001144844520 849535708 /nfs/dbraw/zinc/53/57/08/849535708.db2.gz UHNUVJQLCUCJOJ-UHFFFAOYSA-N 0 1 357.501 0.560 20 10 FCCDMN CC(C)(C)OC(=O)CC[C@@H]([NH3+])C(=O)NCC(=O)c1ccc([O-])c(O)c1 ZINC001220489730 856152009 /nfs/dbraw/zinc/15/20/09/856152009.db2.gz DQVHTQBJNOJNGM-LLVKDONJSA-N 0 1 352.387 0.846 20 10 FCCDMN Cc1ccc(CN2C[C@@H]3OCCN(S(=O)(=O)N(C)C)[C@H]3C2)c(O)c1 ZINC001279339191 862834980 /nfs/dbraw/zinc/83/49/80/862834980.db2.gz XZZITJMHABHUEZ-HOCLYGCPSA-N 0 1 355.460 0.392 20 10 FCCDMN COC(=O)c1sc(C(=O)OC)c(O[C@H]2CCS(=O)(=O)C2)c1O ZINC001227620971 857168098 /nfs/dbraw/zinc/16/80/98/857168098.db2.gz YVDWOCATSKGXSF-LURJTMIESA-N 0 1 350.370 0.593 20 10 FCCDMN COC(=O)c1sc(C(=O)OC)c(O[C@@H]2C[C@@H](C(=O)OC)[N@H+](C)C2)c1[O-] ZINC001227623908 857168248 /nfs/dbraw/zinc/16/82/48/857168248.db2.gz YTZBJMPRLFUIDP-SFYZADRCSA-N 0 1 373.383 0.651 20 10 FCCDMN C[C@H](O)C(=O)Oc1c(O)c(O)cc2c(=O)oc3cc(O)c(=O)oc3c21 ZINC001229774239 857287089 /nfs/dbraw/zinc/28/70/89/857287089.db2.gz VPMGNYFNLGRRJG-BYPYZUCNSA-N 0 1 350.235 0.302 20 10 FCCDMN CS(=O)(=O)N1C[C@H]2CCC[N@@H+](Cc3ccc(C(=O)[O-])cc3O)[C@H]2C1 ZINC001231450968 857361313 /nfs/dbraw/zinc/36/13/13/857361313.db2.gz IZDINGYKFWCRQP-OCCSQVGLSA-N 0 1 354.428 0.946 20 10 FCCDMN COc1cc(CN2CCC[C@@H]3CN(S(C)(=O)=O)C[C@@H]32)c(O)cc1O ZINC001231634750 857362514 /nfs/dbraw/zinc/36/25/14/857362514.db2.gz ANWHSNDZWKOKDX-YPMHNXCESA-N 0 1 356.444 0.962 20 10 FCCDMN COC(=O)[C@H]1C(=O)NCCN1Cc1cc(F)cc(Br)c1O ZINC001235308198 857420933 /nfs/dbraw/zinc/42/09/33/857420933.db2.gz OIHORNJRBUHONL-SNVBAGLBSA-N 0 1 361.167 0.767 20 10 FCCDMN COc1cc([O-])c(C[N@H+](C)C[C@H](O)CO)cc1I ZINC001248465729 857627932 /nfs/dbraw/zinc/62/79/32/857627932.db2.gz HCRZOZMBDVCVJP-VIFPVBQESA-N 0 1 367.183 0.790 20 10 FCCDMN COc1cc([O-])c(C[N@@H+](C)C[C@H](O)CO)cc1I ZINC001248465729 857627935 /nfs/dbraw/zinc/62/79/35/857627935.db2.gz HCRZOZMBDVCVJP-VIFPVBQESA-N 0 1 367.183 0.790 20 10 FCCDMN O=C(CN1C(=O)CSC1=S)N1CC2(C1)CCN(Cc1cn[nH]c1)C2 ZINC001269898008 859597866 /nfs/dbraw/zinc/59/78/66/859597866.db2.gz MGOFLFYYSVNDLA-UHFFFAOYSA-N 0 1 365.484 0.304 20 10 FCCDMN COc1cccc(CN2C[C@@H]3C(C(=O)NCC(F)F)=NO[C@@H]3C2)c1O ZINC001279977200 863163368 /nfs/dbraw/zinc/16/33/68/863163368.db2.gz FIYYZGWLRBPMQO-CMPLNLGQSA-N 0 1 355.341 0.969 20 10 FCCDMN COc1c([O-])c(C[NH2+][C@@H]2C(=O)NCC23CCOCC3)ccc1[N+](=O)[O-] ZINC001308936450 866724941 /nfs/dbraw/zinc/72/49/41/866724941.db2.gz NHHAEXSAZJUHKY-CQSZACIVSA-N 0 1 351.359 0.694 20 10 FCCDMN COC[C@@]1(C(=O)[O-])C[N@@H+](Cc2ccc(N3CCOCC3)cc2)CCO1 ZINC001593985611 956771281 /nfs/dbraw/zinc/77/12/81/956771281.db2.gz ZLMAINAFELJULL-GOSISDBHSA-N 0 1 350.415 0.825 20 10 FCCDMN COc1ccc(N2CCN(C[C@H](O)C[N@H+]3CCC[C@H]3C(=O)[O-])CC2)cc1 ZINC000846228290 979415024 /nfs/dbraw/zinc/41/50/24/979415024.db2.gz LZLSUZKMVKHJNS-WMZOPIPTSA-N 0 1 363.458 0.727 20 10 FCCDMN O=C(Cn1cnnn1)N[C@H]1CCCN(Cc2cc(Cl)ccc2O)C1 ZINC000158097173 229192690 /nfs/dbraw/zinc/19/26/90/229192690.db2.gz IMRDLIOQOUTNRB-ZDUSSCGKSA-N 0 1 350.810 0.813 20 10 FCCDMN COc1c([O-])c(C[N@H+](C)C[C@H](O)CN2CCOCC2)ccc1[N+](=O)[O-] ZINC000278279081 488864663 /nfs/dbraw/zinc/86/46/63/488864663.db2.gz SPUYOLRWRLVFIK-ZDUSSCGKSA-N 0 1 355.391 0.434 20 10 FCCDMN COc1c([O-])c(C[N@@H+](C)C[C@H](O)CN2CCOCC2)ccc1[N+](=O)[O-] ZINC000278279081 488864664 /nfs/dbraw/zinc/86/46/64/488864664.db2.gz SPUYOLRWRLVFIK-ZDUSSCGKSA-N 0 1 355.391 0.434 20 10 FCCDMN COc1ccc(N2CCN(CCCNC(=O)NC[C@H](C)O)CC2)cc1 ZINC000043002703 487886524 /nfs/dbraw/zinc/88/65/24/487886524.db2.gz IKRZYGSOIWTFDV-HNNXBMFYSA-N 0 1 350.463 0.887 20 10 FCCDMN C[N@@H+]1CCC[C@@H]1C(=O)N1CCN(C(=O)c2c(F)ccc(O)c2[O-])CC1 ZINC000294976631 489190363 /nfs/dbraw/zinc/19/03/63/489190363.db2.gz OHFAPWGSWSDGSH-GFCCVEGCSA-N 0 1 351.378 0.616 20 10 FCCDMN C[N@H+]1CCC[C@@H]1C(=O)N1CCN(C(=O)c2c(F)ccc(O)c2[O-])CC1 ZINC000294976631 489190367 /nfs/dbraw/zinc/19/03/67/489190367.db2.gz OHFAPWGSWSDGSH-GFCCVEGCSA-N 0 1 351.378 0.616 20 10 FCCDMN COc1ccc(N2CCCN(Cc3cc(=O)n(C)c(=O)n3C)CC2)cc1 ZINC000368750498 489221451 /nfs/dbraw/zinc/22/14/51/489221451.db2.gz DVYVMBUXLNPALI-UHFFFAOYSA-N 0 1 358.442 0.805 20 10 FCCDMN CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCOc2cc(N(C)C)ccc21 ZINC000283244363 489232617 /nfs/dbraw/zinc/23/26/17/489232617.db2.gz CGGXPMCRBKRSSK-HNNXBMFYSA-N 0 1 357.414 0.949 20 10 FCCDMN CC(C)N(CCO)CC(=O)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000176364484 528909393 /nfs/dbraw/zinc/90/93/93/528909393.db2.gz YZZTWQJBMZZERG-UHFFFAOYSA-N 0 1 353.438 0.981 20 10 FCCDMN COc1ccc(N2CC[NH+](CCNC(=O)N(C)CCC(=O)[O-])CC2)cc1 ZINC000818593738 596992130 /nfs/dbraw/zinc/99/21/30/596992130.db2.gz LONOKGWUMCXDSG-UHFFFAOYSA-N 0 1 364.446 0.933 20 10 FCCDMN O=C([O-])[C@H]1CC[N@@H+](CC(=O)NCc2ccc(N3CCOCC3)c(F)c2)C1 ZINC000819151727 597531512 /nfs/dbraw/zinc/53/15/12/597531512.db2.gz RREKYBQZGAQOKT-AWEZNQCLSA-N 0 1 365.405 0.685 20 10 FCCDMN COCC[N@H+]1CCC[C@H](NC(=O)c2cc(NS(C)(=O)=O)ccc2O)C1 ZINC000730036292 665816193 /nfs/dbraw/zinc/81/61/93/665816193.db2.gz MPIONEILEPTLJQ-ZDUSSCGKSA-N 0 1 371.459 0.604 20 10 FCCDMN COCCN1CCC[C@H](NC(=O)c2cc(NS(C)(=O)=O)ccc2O)C1 ZINC000730036292 665816196 /nfs/dbraw/zinc/81/61/96/665816196.db2.gz MPIONEILEPTLJQ-ZDUSSCGKSA-N 0 1 371.459 0.604 20 10 FCCDMN CN(C)c1ccc([C@@H](CNS(=O)(=O)c2cnnn2C)N(C)C)cc1 ZINC000908459754 666208138 /nfs/dbraw/zinc/20/81/38/666208138.db2.gz JMTRZTFXRIGZGF-CQSZACIVSA-N 0 1 352.464 0.462 20 10 FCCDMN COC(=O)CNC(=O)CCN1CCN(c2ccc(OC)c(F)c2)CC1 ZINC000753860596 667571790 /nfs/dbraw/zinc/57/17/90/667571790.db2.gz JVRWQJSRZBASAN-UHFFFAOYSA-N 0 1 353.394 0.636 20 10 FCCDMN COCCN1CC[C@H](NC(=O)C(=O)NCCCSc2nccs2)C1 ZINC000804897390 668056008 /nfs/dbraw/zinc/05/60/08/668056008.db2.gz MQQXYDVOXIALNY-LBPRGKRZSA-N 0 1 372.516 0.578 20 10 FCCDMN CCOC(=O)N1CCN(S(=O)(=O)Nc2ccc(O)c([N+](=O)[O-])c2)CC1 ZINC000775286546 668208198 /nfs/dbraw/zinc/20/81/98/668208198.db2.gz WPEWXEBAGMNJEF-UHFFFAOYSA-N 0 1 374.375 0.731 20 10 FCCDMN CNS(=O)(=O)Nc1ccc(NS(=O)(=O)c2c(C)nn(C)c2C)cc1 ZINC000797432395 669183390 /nfs/dbraw/zinc/18/33/90/669183390.db2.gz 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