smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=O)C[C@@H]1CC[N@@H+](Cc2ccccc2S(=O)(=O)N2CCOCC2)C1 ZINC000585084686 836089398 /nfs/dbraw/zinc/08/93/98/836089398.db2.gz TVEHDPXZDBHAQJ-AWEZNQCLSA-N 1 1 367.471 0.405 50 0 FCAAMO C[N@H+](CCC(=O)N1CCOc2ccccc2C1)[C@@H]1CCS(=O)(=O)C1 ZINC000823668434 836516149 /nfs/dbraw/zinc/51/61/49/836516149.db2.gz JGUNEICEFZRMFI-OAHLLOKOSA-N 1 1 352.456 0.917 50 0 FCAAMO C[N@@H+](CCC(=O)N1CCOc2ccccc2C1)[C@@H]1CCS(=O)(=O)C1 ZINC000823668434 836516157 /nfs/dbraw/zinc/51/61/57/836516157.db2.gz JGUNEICEFZRMFI-OAHLLOKOSA-N 1 1 352.456 0.917 50 0 FCAAMO COCC[N@H+]1CCC[C@@H](CNS(=O)(=O)N2CCC(COC)CC2)C1 ZINC000824413192 836522735 /nfs/dbraw/zinc/52/27/35/836522735.db2.gz UHZUWWYPNXZRTM-INIZCTEOSA-N 1 1 363.524 0.538 50 0 FCAAMO CC[C@H]1CCCC[N@@H+]1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCO ZINC000004810101 204165968 /nfs/dbraw/zinc/16/59/68/204165968.db2.gz 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COC(=O)C1C(C[NH+]2CCC(C(N)=O)CC2)=NC(=O)N[C@@H]1c1ccccc1 ZINC000057414204 205240521 /nfs/dbraw/zinc/24/05/21/205240521.db2.gz CRROORBSYDHCQN-MRXNPFEDSA-N 1 1 372.425 0.665 50 0 FCAAMO Cc1csc2nc(C[N@@H+]3CCC[C@@H](CNS(C)(=O)=O)C3)cc(=O)n12 ZINC000058066329 205249183 /nfs/dbraw/zinc/24/91/83/205249183.db2.gz FDTWIZXEMCNTMM-LBPRGKRZSA-N 1 1 370.500 0.826 50 0 FCAAMO Cc1csc2nc(C[N@H+]3CCC[C@@H](CNS(C)(=O)=O)C3)cc(=O)n12 ZINC000058066329 205249187 /nfs/dbraw/zinc/24/91/87/205249187.db2.gz FDTWIZXEMCNTMM-LBPRGKRZSA-N 1 1 370.500 0.826 50 0 FCAAMO Cc1cc(C(F)(F)F)nc(CCNC(=O)[C@@]23C[NH2+]C[C@@H]2CN(C)C3)n1 ZINC000065423312 205350891 /nfs/dbraw/zinc/35/08/91/205350891.db2.gz GCLJYFDVYUDCDS-IAQYHMDHSA-N 1 1 357.380 0.614 50 0 FCAAMO C[N@H+]1CCCN(CC(=O)NCCN2N=C(c3ccccc3)CCC2=O)CC1 ZINC000065369791 205339589 /nfs/dbraw/zinc/33/95/89/205339589.db2.gz YBJATJFHLJTSNY-UHFFFAOYSA-N 1 1 371.485 0.767 50 0 FCAAMO Cc1cc(N2C[C@H](O)[C@@H](N3CC[NH+](C)CC3)C2)nc(-c2cccnc2)n1 ZINC000065410751 205348029 /nfs/dbraw/zinc/34/80/29/205348029.db2.gz GNPBCUCHTMFBHQ-IRXDYDNUSA-N 1 1 354.458 0.644 50 0 FCAAMO Cc1cc(N2C[C@H](O)[C@@H]([NH+]3CCN(C)CC3)C2)nc(-c2cccnc2)n1 ZINC000065410751 205348035 /nfs/dbraw/zinc/34/80/35/205348035.db2.gz GNPBCUCHTMFBHQ-IRXDYDNUSA-N 1 1 354.458 0.644 50 0 FCAAMO CNC(=O)C[N@@H+](C)C[C@@]1(O)CCCN(Cc2cc(OC)ccc2F)C1=O ZINC000067563096 205374881 /nfs/dbraw/zinc/37/48/81/205374881.db2.gz XYIASCKSBQYRMT-SFHVURJKSA-N 1 1 367.421 0.366 50 0 FCAAMO CCOC(=O)c1[nH]c(=O)[nH]c1CN1CCC2(CC1)C[N@@H+](C)CCN2C ZINC000067587365 205375893 /nfs/dbraw/zinc/37/58/93/205375893.db2.gz SSBDNZHBCBGETG-UHFFFAOYSA-N 1 1 351.451 0.092 50 0 FCAAMO CC[NH+]1CCN(C(=O)[C@H]2C[C@@H](c3cccs3)NS(=O)(=O)N2C)CC1 ZINC000067630864 205378942 /nfs/dbraw/zinc/37/89/42/205378942.db2.gz PJFQFZMKFFDJTQ-QWHCGFSZSA-N 1 1 372.516 0.492 50 0 FCAAMO CCNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)c1cc(-c2ccccc2OC)[nH]n1 ZINC000067690776 205383262 /nfs/dbraw/zinc/38/32/62/205383262.db2.gz PEEPDBJNHICNAR-ABAIWWIYSA-N 1 1 357.414 0.763 50 0 FCAAMO O=C(c1ccc(N2CCC3(CC2)[NH2+]CCNC3=O)nc1)N1CCCCC1 ZINC000067769977 205389267 /nfs/dbraw/zinc/38/92/67/205389267.db2.gz LVGRNBYJUPITTL-UHFFFAOYSA-N 1 1 357.458 0.766 50 0 FCAAMO CCn1c(=O)n(C)nc1C1CCN(c2nc(N3CC[C@@H](O)C3)cc[nH+]2)CC1 ZINC000067773412 205390103 /nfs/dbraw/zinc/39/01/03/205390103.db2.gz BIDIGFZAOATODK-CQSZACIVSA-N 1 1 373.461 0.347 50 0 FCAAMO O=C(c1ccc(N[C@@H]2CC[NH2+]C2)nc1)N1CCC(N2CCOCC2)CC1 ZINC000067847019 205396053 /nfs/dbraw/zinc/39/60/53/205396053.db2.gz DOPKQNUKEBNGQZ-MRXNPFEDSA-N 1 1 359.474 0.792 50 0 FCAAMO O=C([C@H]1CCC[N@H+](C2CCN(Cc3c[nH]cn3)CC2)C1)N1CCOCC1 ZINC000067872734 205399704 /nfs/dbraw/zinc/39/97/04/205399704.db2.gz DIWLXURHVXLFKM-INIZCTEOSA-N 1 1 361.490 0.945 50 0 FCAAMO O=C([C@H]1CCC[N@@H+](C2CCN(Cc3cnc[nH]3)CC2)C1)N1CCOCC1 ZINC000067872734 205399707 /nfs/dbraw/zinc/39/97/07/205399707.db2.gz DIWLXURHVXLFKM-INIZCTEOSA-N 1 1 361.490 0.945 50 0 FCAAMO O=C([C@H]1CCC[N@H+](C2CCN(Cc3cnc[nH]3)CC2)C1)N1CCOCC1 ZINC000067872734 205399710 /nfs/dbraw/zinc/39/97/10/205399710.db2.gz DIWLXURHVXLFKM-INIZCTEOSA-N 1 1 361.490 0.945 50 0 FCAAMO Cc1ncsc1CCN(C)C(=O)[C@@H]1C[C@H](NC(=O)N(C)C)C[N@H+]1C ZINC000067871626 205399826 /nfs/dbraw/zinc/39/98/26/205399826.db2.gz DRYCHEXLOIBDIG-STQMWFEESA-N 1 1 353.492 0.796 50 0 FCAAMO Cc1ncsc1CCN(C)C(=O)[C@@H]1C[C@H](NC(=O)N(C)C)C[N@@H+]1C ZINC000067871626 205399829 /nfs/dbraw/zinc/39/98/29/205399829.db2.gz DRYCHEXLOIBDIG-STQMWFEESA-N 1 1 353.492 0.796 50 0 FCAAMO Cn1c(Cn2cccn2)nnc1C1CCN(C(=O)N2CC[NH+](C)CC2)CC1 ZINC000091655934 205686734 /nfs/dbraw/zinc/68/67/34/205686734.db2.gz NBFHVRQNBBLDGD-UHFFFAOYSA-N 1 1 372.477 0.607 50 0 FCAAMO COCCN1CC[C@]2(CN(Cc3nc(C)no3)CC[N@H+]2C)CCC1=O ZINC000091690586 205688531 /nfs/dbraw/zinc/68/85/31/205688531.db2.gz YYCSQVHQFSVPQZ-KRWDZBQOSA-N 1 1 351.451 0.523 50 0 FCAAMO CCNC(=O)[C@@H]1C[C@H](NC(=O)c2cc(=O)[nH]c3ccc(C)cc32)C[N@@H+]1C ZINC000095507690 205772934 /nfs/dbraw/zinc/77/29/34/205772934.db2.gz LKMDWKLEBBVLOI-LRDDRELGSA-N 1 1 356.426 0.775 50 0 FCAAMO CCNC(=O)[C@@H]1C[C@H](NC(=O)c2cc(=O)[nH]c3ccc(C)cc32)C[N@H+]1C ZINC000095507690 205772941 /nfs/dbraw/zinc/77/29/41/205772941.db2.gz LKMDWKLEBBVLOI-LRDDRELGSA-N 1 1 356.426 0.775 50 0 FCAAMO C[N@H+]1CCN(CC(=O)N2CCc3ccccc32)C[C@@]12CCNC(=O)CC2 ZINC000107656876 206021503 /nfs/dbraw/zinc/02/15/03/206021503.db2.gz PAAMBNYGPYSFAT-HXUWFJFHSA-N 1 1 356.470 0.862 50 0 FCAAMO CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]([C@H](C)O)[NH2+][C@@]21C(=O)Nc2ccccc21 ZINC000105352317 206233104 /nfs/dbraw/zinc/23/31/04/206233104.db2.gz DOMSBGXMTOVLON-AJNNRKIQSA-N 1 1 357.410 0.588 50 0 FCAAMO C[N@H+](CCC(=O)N1CCc2[nH]nc(C3CC3)c2C1)[C@H]1CCS(=O)(=O)C1 ZINC000219402711 206384761 /nfs/dbraw/zinc/38/47/61/206384761.db2.gz USDXTYJCAVRAMJ-ZDUSSCGKSA-N 1 1 366.487 0.681 50 0 FCAAMO C[N@@H+](CCC(=O)N1CCc2[nH]nc(C3CC3)c2C1)[C@H]1CCS(=O)(=O)C1 ZINC000219402711 206384764 /nfs/dbraw/zinc/38/47/64/206384764.db2.gz USDXTYJCAVRAMJ-ZDUSSCGKSA-N 1 1 366.487 0.681 50 0 FCAAMO C[N@H+](CCC(=O)N1CCC(c2cc[nH]n2)CC1)[C@H]1CCS(=O)(=O)C1 ZINC000244872860 206558663 /nfs/dbraw/zinc/55/86/63/206558663.db2.gz WFRKUJFGCGGBRI-AWEZNQCLSA-N 1 1 354.476 0.625 50 0 FCAAMO C[N@@H+](CCC(=O)N1CCC(c2cc[nH]n2)CC1)[C@H]1CCS(=O)(=O)C1 ZINC000244872860 206558668 /nfs/dbraw/zinc/55/86/68/206558668.db2.gz WFRKUJFGCGGBRI-AWEZNQCLSA-N 1 1 354.476 0.625 50 0 FCAAMO CCn1c(Cn2cncn2)nnc1C1CCN(c2cc[nH+]c(N)n2)CC1 ZINC000091829853 132203982 /nfs/dbraw/zinc/20/39/82/132203982.db2.gz CVEJUOITZBAUJF-UHFFFAOYSA-N 1 1 354.422 0.694 50 0 FCAAMO CCCCSc1nc(N2CCN3C(=O)CN(C)C(=O)[C@H]3C2)cc(N)[nH+]1 ZINC000095366812 132208434 /nfs/dbraw/zinc/20/84/34/132208434.db2.gz DXEXHFHFQHVLEM-LLVKDONJSA-N 1 1 364.475 0.440 50 0 FCAAMO CCCCSc1nc(N)cc(N2CCN3C(=O)CN(C)C(=O)[C@H]3C2)[nH+]1 ZINC000095366812 132208435 /nfs/dbraw/zinc/20/84/35/132208435.db2.gz DXEXHFHFQHVLEM-LLVKDONJSA-N 1 1 364.475 0.440 50 0 FCAAMO C[C@H](NC(=O)[C@H]1COCC[NH2+]1)c1cc(F)ccc1N1CCC(O)CC1 ZINC000237531963 132248216 /nfs/dbraw/zinc/24/82/16/132248216.db2.gz UFASSPLRAFXCAQ-BLLLJJGKSA-N 1 1 351.422 0.952 50 0 FCAAMO Nc1nccc(NC[C@@H]2CN(CC3CC[NH+](CC4CC4)CC3)C(=O)CO2)n1 ZINC000299761827 488872085 /nfs/dbraw/zinc/87/20/85/488872085.db2.gz ANFIEQWMDSUUOQ-MRXNPFEDSA-N 1 1 374.489 0.820 50 0 FCAAMO CN(C)C(=O)C[N@@H+]1CC[C@@H](NC(=O)c2ccc3ncsc3c2)[C@H](O)C1 ZINC000299762912 488872002 /nfs/dbraw/zinc/87/20/02/488872002.db2.gz WOKDSEBHPKGOLQ-TZMCWYRMSA-N 1 1 362.455 0.550 50 0 FCAAMO CN(C)C(=O)C[N@H+]1CC[C@@H](NC(=O)c2ccc3ncsc3c2)[C@H](O)C1 ZINC000299762912 488872007 /nfs/dbraw/zinc/87/20/07/488872007.db2.gz WOKDSEBHPKGOLQ-TZMCWYRMSA-N 1 1 362.455 0.550 50 0 FCAAMO C[NH+]1CCN(c2ccc3nnc(CCC(=O)NCc4ccco4)n3n2)CC1 ZINC000009431024 487525065 /nfs/dbraw/zinc/52/50/65/487525065.db2.gz JOEWQCWHJDRDFD-UHFFFAOYSA-N 1 1 369.429 0.718 50 0 FCAAMO C[C@H](CO)[N@H+]1CC(=O)N(CCCN2CCCC2=O)C[C@H](OCC2CC2)C1 ZINC000299798250 488875133 /nfs/dbraw/zinc/87/51/33/488875133.db2.gz WZVHCKKAQCHRDW-WBVHZDCISA-N 1 1 367.490 0.319 50 0 FCAAMO C[C@H](CO)[N@@H+]1CC(=O)N(CCCN2CCCC2=O)C[C@H](OCC2CC2)C1 ZINC000299798250 488875137 /nfs/dbraw/zinc/87/51/37/488875137.db2.gz WZVHCKKAQCHRDW-WBVHZDCISA-N 1 1 367.490 0.319 50 0 FCAAMO Cc1nc(CCNC(=O)CC[N@@H+](C)[C@H]2CCS(=O)(=O)C2)sc1C ZINC000299771888 488872790 /nfs/dbraw/zinc/87/27/90/488872790.db2.gz ZPAJTVCXGVQVJL-ZDUSSCGKSA-N 1 1 359.517 0.928 50 0 FCAAMO Cc1nc(CCNC(=O)CC[N@H+](C)[C@H]2CCS(=O)(=O)C2)sc1C ZINC000299771888 488872794 /nfs/dbraw/zinc/87/27/94/488872794.db2.gz ZPAJTVCXGVQVJL-ZDUSSCGKSA-N 1 1 359.517 0.928 50 0 FCAAMO CCCC[N@H+]1CCn2nc(CNC(=O)[C@@H]3CCS(=O)(=O)C3)cc2C1 ZINC000299784006 488873183 /nfs/dbraw/zinc/87/31/83/488873183.db2.gz RVUBNTMXRNRSCW-CYBMUJFWSA-N 1 1 354.476 0.550 50 0 FCAAMO O=C(Nc1cnns1)NC1CC[NH+](C2CCS(=O)(=O)CC2)CC1 ZINC000299775789 488873693 /nfs/dbraw/zinc/87/36/93/488873693.db2.gz JUANCZHEUKJYON-UHFFFAOYSA-N 1 1 359.477 0.701 50 0 FCAAMO CC[C@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]([C@@H](C)O)[NH2+][C@]21C(=O)Nc2ccccc21 ZINC000013575098 487563962 /nfs/dbraw/zinc/56/39/62/487563962.db2.gz PJRFPGAZODKYNO-YJOCQTRESA-N 1 1 357.410 0.586 50 0 FCAAMO C[C@@H]1c2ccsc2CC[N@H+]1CC(=O)N1CCN(S(C)(=O)=O)CC1 ZINC000014185555 487570474 /nfs/dbraw/zinc/57/04/74/487570474.db2.gz DKLXAWKGMPNPJZ-GFCCVEGCSA-N 1 1 357.501 0.771 50 0 FCAAMO C[C@@H]1c2ccsc2CC[N@@H+]1CC(=O)N1CCN(S(C)(=O)=O)CC1 ZINC000014185555 487570476 /nfs/dbraw/zinc/57/04/76/487570476.db2.gz DKLXAWKGMPNPJZ-GFCCVEGCSA-N 1 1 357.501 0.771 50 0 FCAAMO CCN1C[C@@H](C[N@H+](C)CC(=O)NC(=O)NCCOC)Oc2ccccc21 ZINC000015524886 487582423 /nfs/dbraw/zinc/58/24/23/487582423.db2.gz PAWWMEBNLBLJML-CQSZACIVSA-N 1 1 364.446 0.678 50 0 FCAAMO CCN1C[C@@H](C[N@@H+](C)CC(=O)NC(=O)NCCOC)Oc2ccccc21 ZINC000015524886 487582428 /nfs/dbraw/zinc/58/24/28/487582428.db2.gz PAWWMEBNLBLJML-CQSZACIVSA-N 1 1 364.446 0.678 50 0 FCAAMO C[NH+]1CCN(C(=O)CCc2nnc3ccc(N4CCCCC4)nn32)CC1 ZINC000015678860 487583012 /nfs/dbraw/zinc/58/30/12/487583012.db2.gz BHLQIDXJETXVFK-UHFFFAOYSA-N 1 1 357.462 0.821 50 0 FCAAMO 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360.414 0.597 50 0 FCAAMO CN(C)C(=O)C[NH+]1CCC(NC(=O)N2CC[C@]3(C2)CCCOC3)CC1 ZINC000375174845 217225685 /nfs/dbraw/zinc/22/56/85/217225685.db2.gz PKLHSDJENPUVFA-SFHVURJKSA-N 1 1 352.479 0.751 50 0 FCAAMO CN1CC[NH+](CCCNC(=O)C(=O)Nc2cc(Cl)ccc2O)CC1 ZINC000044893169 205113909 /nfs/dbraw/zinc/11/39/09/205113909.db2.gz PCMUWTACNRWQRT-UHFFFAOYSA-N 1 1 354.838 0.738 50 0 FCAAMO Cn1ccnc1[C@@](O)(CC(=O)NCCC[NH+]1CCOCC1)C(F)(F)F ZINC000048363240 205161743 /nfs/dbraw/zinc/16/17/43/205161743.db2.gz OIAVSMMWJMBEMS-AWEZNQCLSA-N 1 1 364.368 0.399 50 0 FCAAMO CCS(=O)(=O)N1CCN(C(=O)[C@H]2CCC[N@@H+](Cc3ccco3)C2)CC1 ZINC000055100084 205206870 /nfs/dbraw/zinc/20/68/70/205206870.db2.gz PKJZIVBSNKLYDI-HNNXBMFYSA-N 1 1 369.487 0.986 50 0 FCAAMO CS(=O)(=O)N(CC(=O)N1CC[N@H+]2CCC[C@@H]2C1)c1cccc(F)c1 ZINC000055182818 205209878 /nfs/dbraw/zinc/20/98/78/205209878.db2.gz VWCDEOMHCDPVQS-OAHLLOKOSA-N 1 1 355.435 0.898 50 0 FCAAMO O=C(C[NH+]1CCC(NC(=O)c2cccs2)CC1)NC(=O)NC1CC1 ZINC000058192835 205256521 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Cc1cc(C)n(C2CN(C(=O)CC[N@H+](C)[C@H]3CCS(=O)(=O)C3)C2)n1 ZINC000219693268 206388133 /nfs/dbraw/zinc/38/81/33/206388133.db2.gz SONXSHMJLKPJRX-AWEZNQCLSA-N 1 1 354.476 0.392 50 0 FCAAMO Cc1[nH+]ccn1-c1ccc(CNC(=O)Cc2c[nH]c(=O)n(C)c2=O)cc1 ZINC000220193723 206398533 /nfs/dbraw/zinc/39/85/33/206398533.db2.gz GPONAQGILBUXPK-UHFFFAOYSA-N 1 1 353.382 0.427 50 0 FCAAMO CN(C)C1=NC2(CCN(C(=O)C[N@@H+]3CCc4ccccc4C3)CC2)C(=O)N1 ZINC000220292540 206399268 /nfs/dbraw/zinc/39/92/68/206399268.db2.gz WCGUZRGWRPSGCL-UHFFFAOYSA-N 1 1 369.469 0.453 50 0 FCAAMO CN(C)C1=NC2(CCN(C(=O)C[N@H+]3CCc4ccccc4C3)CC2)C(=O)N1 ZINC000220292540 206399272 /nfs/dbraw/zinc/39/92/72/206399272.db2.gz WCGUZRGWRPSGCL-UHFFFAOYSA-N 1 1 369.469 0.453 50 0 FCAAMO C[NH+](C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NS(=O)(=O)CCOc1ccc(F)cc1 ZINC000220238797 206399359 /nfs/dbraw/zinc/39/93/59/206399359.db2.gz ZRWICAWDWVROJM-QKPAOTATSA-N 1 1 358.435 0.841 50 0 FCAAMO COc1cc(OC)cc(N2CC[C@@H](NC(=O)[C@@H]3C[N@H+](C)CCO3)C2=O)c1 ZINC000267150035 210487901 /nfs/dbraw/zinc/48/79/01/210487901.db2.gz PTNNHBLPWMYHHS-CVEARBPZSA-N 1 1 363.414 0.256 50 0 FCAAMO COc1cc(OC)cc(N2CC[C@@H](NC(=O)[C@@H]3C[N@@H+](C)CCO3)C2=O)c1 ZINC000267150035 210487906 /nfs/dbraw/zinc/48/79/06/210487906.db2.gz PTNNHBLPWMYHHS-CVEARBPZSA-N 1 1 363.414 0.256 50 0 FCAAMO Cc1cc(N2CCC(N3CC(N4CCOCC4)C3)CC2)nc(N(C)C)[nH+]1 ZINC000095513224 132213646 /nfs/dbraw/zinc/21/36/46/132213646.db2.gz FMCMUJBTHDTQIT-UHFFFAOYSA-N 1 1 360.506 0.836 50 0 FCAAMO Cc1nc(N2CC[NH+](C)CC2)ncc1C(=O)N[C@@H]1c2ccccc2C[C@H]1O ZINC000097679942 132230615 /nfs/dbraw/zinc/23/06/15/132230615.db2.gz GWUCLSFPDHYVPO-QZTJIDSGSA-N 1 1 367.453 0.925 50 0 FCAAMO CN1CCN(c2nc(-c3ccccn3)nc3c2CC[NH2+]C3)C[C@H]1CCO ZINC000106961408 132265944 /nfs/dbraw/zinc/26/59/44/132265944.db2.gz MYICWBCGAXAJQV-CQSZACIVSA-N 1 1 354.458 0.687 50 0 FCAAMO COCC[N@H+]1CCC[C@@H](C(=O)N2CCN(c3ccc4nccn4n3)CC2)C1 ZINC000299780521 132299647 /nfs/dbraw/zinc/29/96/47/132299647.db2.gz AKFIIVFLZIVDOO-MRXNPFEDSA-N 1 1 372.473 0.736 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CN1CCN(C(=O)[C@@H]2C[NH2+]CCN2C(=O)c2ccc3ccccc3n2)CC1 ZINC000072152112 1219208309 /nfs/dbraw/zinc/20/83/09/1219208309.db2.gz UZBLAUMELNQYNE-SFHVURJKSA-N 1 1 367.453 0.423 50 0 FCAAMO CC(C)[N@@H+]1CCNC(=O)[C@H]1CC(=O)N1CCN(CC(F)(F)F)CC1 ZINC001506411254 1264317830 /nfs/dbraw/zinc/31/78/30/1264317830.db2.gz XQOYIDJCZAAHQL-GFCCVEGCSA-N 1 1 350.385 0.292 50 0 FCAAMO CC(C)[N@H+]1CCNC(=O)[C@H]1CC(=O)N1CCN(CC(F)(F)F)CC1 ZINC001506411254 1264317839 /nfs/dbraw/zinc/31/78/39/1264317839.db2.gz XQOYIDJCZAAHQL-GFCCVEGCSA-N 1 1 350.385 0.292 50 0 FCAAMO CN(C)S(=O)(=O)C[C@@H]1C[N@@H+](CCCOCc2ccccc2)C[C@@H]1O ZINC001529090381 1267027064 /nfs/dbraw/zinc/02/70/64/1267027064.db2.gz HWYHRFOCGLCVOU-IRXDYDNUSA-N 1 1 356.488 0.777 50 0 FCAAMO Cc1cc2c(cc1C[N@@H+]1C[C@@H](CS(=O)(=O)N(C)C)[C@H](O)C1)OCCO2 ZINC001529110407 1267028646 /nfs/dbraw/zinc/02/86/46/1267028646.db2.gz NHPKXIJBOLVGKG-LSDHHAIUSA-N 1 1 370.471 0.450 50 0 FCAAMO CN(C)S(=O)(=O)C[C@@H]1C[N@@H+](CCOc2ccc(Cl)cc2)C[C@H]1O ZINC001529126430 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SWTNVWJZDODPCO-CRAIPNDOSA-N 1 1 356.426 0.880 50 0 FCAAMO Cn1cncc1C(=O)N1CCCN(c2nc(N3CC[C@H](O)C3)cc[nH+]2)CC1 ZINC001772810605 1290901470 /nfs/dbraw/zinc/90/14/70/1290901470.db2.gz NGOGCAWNBDBXRJ-AWEZNQCLSA-N 1 1 371.445 0.134 50 0 FCAAMO C[N@H+](CCC(=O)N1CCOc2ccccc2C1)[C@H]1CCS(=O)(=O)C1 ZINC000823668427 836516098 /nfs/dbraw/zinc/51/60/98/836516098.db2.gz JGUNEICEFZRMFI-HNNXBMFYSA-N 1 1 352.456 0.917 50 0 FCAAMO C[N@@H+](CCC(=O)N1CCOc2ccccc2C1)[C@H]1CCS(=O)(=O)C1 ZINC000823668427 836516102 /nfs/dbraw/zinc/51/61/02/836516102.db2.gz JGUNEICEFZRMFI-HNNXBMFYSA-N 1 1 352.456 0.917 50 0 FCAAMO CS(=O)(=O)NCCC(=O)N[C@H]1CCC[N@H+](Cc2ccccc2F)C1 ZINC000828013071 836535785 /nfs/dbraw/zinc/53/57/85/836535785.db2.gz NAQDZKOARWIJBL-AWEZNQCLSA-N 1 1 357.451 0.846 50 0 FCAAMO CS(=O)(=O)NCCC(=O)N[C@H]1CCC[N@@H+](Cc2ccccc2F)C1 ZINC000828013071 836535789 /nfs/dbraw/zinc/53/57/89/836535789.db2.gz NAQDZKOARWIJBL-AWEZNQCLSA-N 1 1 357.451 0.846 50 0 FCAAMO CO[C@@H]1COC[C@H]1n1cc(CNC(=O)N2C[C@H]3CCC[N@H+]3C[C@H]2C)nn1 ZINC000332889139 215216370 /nfs/dbraw/zinc/21/63/70/215216370.db2.gz IQXQPDYIBRZALO-DTZQCDIJSA-N 1 1 364.450 0.243 50 0 FCAAMO O=C(Cn1cc(Br)ccc1=O)N1CC[NH2+]C[C@H]1C(F)F ZINC000367994056 216188556 /nfs/dbraw/zinc/18/85/56/216188556.db2.gz PAALBNFQHMNDGL-VIFPVBQESA-N 1 1 350.163 0.676 50 0 FCAAMO Cc1ccc(NCCCNC(=O)CN(C)[C@H]2CCS(=O)(=O)C2)[nH+]c1 ZINC000299778888 223092130 /nfs/dbraw/zinc/09/21/30/223092130.db2.gz PBVYXQIJAJMHBS-AWEZNQCLSA-N 1 1 354.476 0.427 50 0 FCAAMO Cc1c(C)n2c(nc3c2c(=O)[nH]c(=O)n3C)n1CC[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000012547840 220006318 /nfs/dbraw/zinc/00/63/18/220006318.db2.gz QQDMGXPXGWRXQV-PHIMTYICSA-N 1 1 374.445 0.402 50 0 FCAAMO Cc1c(C)n2c(nc3c2c(=O)[nH]c(=O)n3C)n1CC[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000012547840 220006322 /nfs/dbraw/zinc/00/63/22/220006322.db2.gz QQDMGXPXGWRXQV-PHIMTYICSA-N 1 1 374.445 0.402 50 0 FCAAMO CC(C)CC[N@H+]1CCNC(=O)[C@H]1CC(=O)NCC(C)(C)N1CCOCC1 ZINC000012711268 220020388 /nfs/dbraw/zinc/02/03/88/220020388.db2.gz GBIWRXLHETUQDE-MRXNPFEDSA-N 1 1 368.522 0.450 50 0 FCAAMO S=C(NCCC[NH+]1CCOCC1)N1CCN(Cc2cccnc2)CC1 ZINC000013692776 220086884 /nfs/dbraw/zinc/08/68/84/220086884.db2.gz SRSIBNCYNPPRAR-UHFFFAOYSA-N 1 1 363.531 0.796 50 0 FCAAMO CCc1ccc(C[N@H+](C)CC(=O)N2CCN(S(C)(=O)=O)CC2)cc1 ZINC000014237012 220118384 /nfs/dbraw/zinc/11/83/84/220118384.db2.gz MKPUWWQCGFXRCA-UHFFFAOYSA-N 1 1 353.488 0.785 50 0 FCAAMO CCc1ccc(C[N@@H+](C)CC(=O)N2CCN(S(C)(=O)=O)CC2)cc1 ZINC000014237012 220118387 /nfs/dbraw/zinc/11/83/87/220118387.db2.gz MKPUWWQCGFXRCA-UHFFFAOYSA-N 1 1 353.488 0.785 50 0 FCAAMO CCOc1ccc(C[N@H+](C)CC(=O)N2CCN(S(C)(=O)=O)CC2)cc1 ZINC000014240791 220118697 /nfs/dbraw/zinc/11/86/97/220118697.db2.gz FVLFLKCQENLCIQ-UHFFFAOYSA-N 1 1 369.487 0.621 50 0 FCAAMO CCOc1ccc(C[N@@H+](C)CC(=O)N2CCN(S(C)(=O)=O)CC2)cc1 ZINC000014240791 220118699 /nfs/dbraw/zinc/11/86/99/220118699.db2.gz FVLFLKCQENLCIQ-UHFFFAOYSA-N 1 1 369.487 0.621 50 0 FCAAMO CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CC[NH+](C)CC2)cc1 ZINC000019450209 220257587 /nfs/dbraw/zinc/25/75/87/220257587.db2.gz BGKGWRYEPMWUPP-UHFFFAOYSA-N 1 1 355.460 0.526 50 0 FCAAMO CC[NH+]1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(OC)cc2)CC1 ZINC000019527820 220269022 /nfs/dbraw/zinc/26/90/22/220269022.db2.gz OUYOSHYYQHJZCO-UHFFFAOYSA-N 1 1 355.460 0.480 50 0 FCAAMO O=C(CN1CC(=O)NC1=O)N1CCC([N@H+]2CCc3ccccc3C2)CC1 ZINC000019852290 220301656 /nfs/dbraw/zinc/30/16/56/220301656.db2.gz GEEMEKLNUNENQE-UHFFFAOYSA-N 1 1 356.426 0.588 50 0 FCAAMO Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)N2CC[NH+](C)CC2)cc1 ZINC000020027260 220308732 /nfs/dbraw/zinc/30/87/32/220308732.db2.gz GQTWUGGTDHTKKZ-HNNXBMFYSA-N 1 1 365.455 0.449 50 0 FCAAMO COc1ccc(N([C@@H](C)C(=O)N2CC[NH+](C)CC2)S(C)(=O)=O)cc1 ZINC000019999195 220309172 /nfs/dbraw/zinc/30/91/72/220309172.db2.gz SJAIQUSWTPSZQF-ZDUSSCGKSA-N 1 1 355.460 0.624 50 0 FCAAMO C[NH+]1CCN([C@@H]2CCN(C(=O)Cc3c(F)ccc(F)c3F)C[C@H]2O)CC1 ZINC000020994022 220347544 /nfs/dbraw/zinc/34/75/44/220347544.db2.gz DHCDZISCMXWAHB-HZPDHXFCSA-N 1 1 371.403 0.856 50 0 FCAAMO Cc1cc(=O)n2nc(-c3ccccc3)nc2n1CC(=O)N1CC[NH+](C)CC1 ZINC000021802434 220367377 /nfs/dbraw/zinc/36/73/77/220367377.db2.gz GVEVVPSPTQWCNK-UHFFFAOYSA-N 1 1 366.425 0.640 50 0 FCAAMO OCC[NH+]1CCN(C[C@@H](O)COCCOc2ccc(Cl)cc2)CC1 ZINC000022466197 220386302 /nfs/dbraw/zinc/38/63/02/220386302.db2.gz FLGMSONVGMFSDX-MRXNPFEDSA-N 1 1 358.866 0.706 50 0 FCAAMO Cc1ccc(OCCOC[C@H](O)CN2CC[NH+](CCO)CC2)cc1C ZINC000022585123 220390775 /nfs/dbraw/zinc/39/07/75/220390775.db2.gz ZEXRYNYXUBNVCI-GOSISDBHSA-N 1 1 352.475 0.670 50 0 FCAAMO C[NH+](C)[C@@H](CNC(=O)Cn1ccc(=O)[nH]c1=O)c1ccccc1Cl ZINC000023192458 220418490 /nfs/dbraw/zinc/41/84/90/220418490.db2.gz GINLAAOYNXMUTD-ZDUSSCGKSA-N 1 1 350.806 0.609 50 0 FCAAMO C[NH+]1CCN(NC(=O)CN2CCN(c3cccc(Cl)c3)C2=O)CC1 ZINC000049026222 221016679 /nfs/dbraw/zinc/01/66/79/221016679.db2.gz ULSRGCKKTJDINK-UHFFFAOYSA-N 1 1 351.838 0.861 50 0 FCAAMO COCCC[N@H+]1CC[C@H](CNC(=O)CCn2c(C)cc(C)nc2=O)C1 ZINC000055228272 221063208 /nfs/dbraw/zinc/06/32/08/221063208.db2.gz OFQLKYCCANVHNX-MRXNPFEDSA-N 1 1 350.463 0.725 50 0 FCAAMO CC(C)[C@H]1C(=O)O[C@@H]2CC[N@H+]3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23 ZINC000057268646 221086149 /nfs/dbraw/zinc/08/61/49/221086149.db2.gz SOODLZHDDSGRKL-FOOXYVKASA-N 1 1 353.415 0.244 50 0 biogenic FCAAMO CCOC(=O)[C@H]1CCC[N@@H+](C[C@H](O)CN2C(=O)c3ccccc3C2=O)C1 ZINC000058014215 221097413 /nfs/dbraw/zinc/09/74/13/221097413.db2.gz BDTKOZIWVVXOFH-KBPBESRZSA-N 1 1 360.410 0.919 50 0 FCAAMO C[N@H+]1C[C@H](NC(=O)CCCn2nnc(-c3ccc(F)cc3)n2)C[C@H]1CO ZINC000065403607 221213288 /nfs/dbraw/zinc/21/32/88/221213288.db2.gz NDGJDFHASPAQLL-CABCVRRESA-N 1 1 362.409 0.441 50 0 FCAAMO COc1ccc(C(=O)N2CCN(C(=O)c3cc4n(n3)CC[NH2+]C4)CC2)cc1 ZINC000065408209 221215142 /nfs/dbraw/zinc/21/51/42/221215142.db2.gz SPAHXHGLNBJVGF-UHFFFAOYSA-N 1 1 369.425 0.593 50 0 FCAAMO CC(C)c1nc(CCN(C)C(=O)C[C@H]2C(=O)NCC[N@H+]2C(C)C)no1 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