smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name FC(F)(c1cc(Cl)nc(=S)[n-]1)N1C[C@@H]2C[C@@H](c3nc(C4CC4)cs3)O[C@@H]2C1 ZINC001164649405 719289654 /nfs/dbraw/zinc/28/96/54/719289654.db2.gz WNWWGLNYQQDMBA-ZMLRMANQSA-N -1 3 430.933 4.264 20 0 IIADHM C[C@H](Cc1cccc(C(F)(F)F)c1)C(=O)N[C@]1(C(=O)[O-])CCCN(Cc2ccccc2)C1 ZINC001123372518 939822623 /nfs/dbraw/zinc/82/26/23/939822623.db2.gz OKMOLULGWVRNEG-UZUQRXQVSA-N -1 3 448.485 4.120 20 0 IIADHM O=C([O-])[C@@H](Cc1ccc2c(c1)OCO2)NCc1sc(Sc2ccccc2)nc1Cl ZINC000756366628 1126107745 /nfs/dbraw/zinc/10/77/45/1126107745.db2.gz UVVJHSAPWHMFQX-CQSZACIVSA-N -1 3 448.953 4.462 20 0 IIADHM CC(C)c1nccc([C@@H]2C[C@@H]3CCN(C(F)(F)c4cc(Cl)nc(=S)[n-]4)C[C@H]3O2)n1 ZINC001164638719 719262099 /nfs/dbraw/zinc/26/20/99/719262099.db2.gz OWQSMMOZRYBEAB-FPMFFAJLSA-N -1 3 441.935 4.234 20 0 IIADHM Cn1c(CN[C@H](Cc2c(F)cccc2Cl)C(=O)[O-])nc2cc(C(F)(F)F)ccc21 ZINC000426724230 1126082917 /nfs/dbraw/zinc/08/29/17/1126082917.db2.gz QMBVEQRFPOREJE-OAHLLOKOSA-N -1 3 429.801 4.170 20 0 IIADHM O=C([O-])[C@H](Cc1c[nH]c2cc(F)ccc12)NCc1csc(COc2ccccc2)n1 ZINC000426823319 1126092806 /nfs/dbraw/zinc/09/28/06/1126092806.db2.gz CHHWYMOKBHZDDL-FQEVSTJZSA-N -1 3 425.485 4.128 20 0 IIADHM O=c1nc(CN[C@H](Cc2ccccc2)[C@H](O)C(F)(F)F)[n-]c2scc(-c3ccco3)c21 ZINC001560100000 1126207338 /nfs/dbraw/zinc/20/73/38/1126207338.db2.gz CAVMBVVTPVDZAH-KDOFPFPSSA-N -1 3 449.454 4.281 20 0 IIADHM O=C([O-])[C@@]1(NC(=O)[C@H]2C[C@H]2c2cc(Cl)cc(Cl)c2)CCCN(Cc2ccccc2)C1 ZINC001123372264 939822867 /nfs/dbraw/zinc/82/28/67/939822867.db2.gz KIRUMNKKCGKEDR-SXWKCWPCSA-N -1 3 447.362 4.333 20 0 IIADHM C[C@@H](CC(=O)N[C@]1(C(=O)[O-])CCCN(Cc2ccccc2)C1)c1cccc(C(F)(F)F)c1 ZINC001123268182 939818041 /nfs/dbraw/zinc/81/80/41/939818041.db2.gz PVOBXBSPRVEXRN-GAJHUEQPSA-N -1 3 448.485 4.435 20 0 IIADHM Cc1cccc(N2CCC[C@@]3(C2)CN(C(F)(F)c2cc(Cl)nc(=S)[n-]2)CCO3)c1 ZINC001164775416 721304884 /nfs/dbraw/zinc/30/48/84/721304884.db2.gz WKNQOXPMVJCROP-LJQANCHMSA-N -1 3 440.947 4.148 20 0 IIADHM CC[C@H](C)Oc1ccccc1/C=C\C(=O)N[C@@]1(C(=O)[O-])CCCN(Cc2ccccc2)C1 ZINC001123372737 939822492 /nfs/dbraw/zinc/82/24/92/939822492.db2.gz SKYYIAWQWPATDG-GFFQDIKQSA-N -1 3 436.552 4.113 20 0 IIADHM O=C([O-])[C@@]1(NC(=O)[C@@H]2C[C@H]2c2cc(Cl)cc(Cl)c2)CCCN(Cc2ccccc2)C1 ZINC001123372263 939822511 /nfs/dbraw/zinc/82/25/11/939822511.db2.gz KIRUMNKKCGKEDR-MIZPHKNDSA-N -1 3 447.362 4.333 20 0 IIADHM CC[C@H](C)Oc1ccccc1/C=C/C(=O)N[C@]1(C(=O)[O-])CCCN(Cc2ccccc2)C1 ZINC001123372738 939822657 /nfs/dbraw/zinc/82/26/57/939822657.db2.gz SKYYIAWQWPATDG-PYMSTZOBSA-N -1 3 436.552 4.113 20 0 IIADHM O=C([O-])[C@H](Cc1cccc(Br)c1)NCc1csc(-c2ccc(F)cc2)n1 ZINC000426759860 1126088564 /nfs/dbraw/zinc/08/85/64/1126088564.db2.gz XZCMWGNNLMXPIT-KRWDZBQOSA-N -1 3 435.318 4.497 20 0 IIADHM Cc1cncc(COC[C@@]23CCC[C@H]2CN(C(F)(F)c2cc(Cl)nc(=S)[n-]2)C3)c1 ZINC001164804258 721601317 /nfs/dbraw/zinc/60/13/17/721601317.db2.gz XWAUQSLTQXDBJQ-KXBFYZLASA-N -1 3 440.947 4.490 20 0 IIADHM Cn1nc(-c2ccccc2)c2c1C[C@@H]1CN(C(F)(F)c3cc(Cl)nc(=S)[n-]3)C[C@H]21 ZINC001164954634 722004495 /nfs/dbraw/zinc/00/44/95/722004495.db2.gz ZPBYBIHEUGFUHR-OLZOCXBDSA-N -1 3 433.915 4.140 20 0 IIADHM O=C([O-])[C@H](Cc1c[nH]c2cccc(Br)c12)NCc1coc(-c2ccccc2)n1 ZINC000426764133 1126089125 /nfs/dbraw/zinc/08/91/25/1126089125.db2.gz VSZKWVKQOWQAEZ-SFHVURJKSA-N -1 3 440.297 4.371 20 0 IIADHM O=C([O-])[C@H](Cc1c[nH]c2ccc(Br)cc12)NCc1coc(-c2ccccc2)n1 ZINC000426804454 1126091311 /nfs/dbraw/zinc/09/13/11/1126091311.db2.gz UPNIJODJGYGLEJ-IBGZPJMESA-N -1 3 440.297 4.371 20 0 IIADHM CC(C)(C)c1nc(CN[C@@H](Cc2c[nH]c3ccc(Br)cc23)C(=O)[O-])cs1 ZINC000426810236 1126091684 /nfs/dbraw/zinc/09/16/84/1126091684.db2.gz YJBGWPDVVBKKGQ-INIZCTEOSA-N -1 3 436.375 4.470 20 0 IIADHM Cn1nc(-c2ccccc2)c2c1C[C@H]1CN(C(F)(F)c3cc(Cl)nc(=S)[n-]3)C[C@@H]21 ZINC001164954638 722004580 /nfs/dbraw/zinc/00/45/80/722004580.db2.gz ZPBYBIHEUGFUHR-QWHCGFSZSA-N -1 3 433.915 4.140 20 0 IIADHM Cc1ccc2c(n1)N(Cc1cccnc1)CCN(C(F)(F)c1cc(Cl)nc(=S)[n-]1)C2 ZINC001164953472 722006352 /nfs/dbraw/zinc/00/63/52/722006352.db2.gz QXUJLZYCEZLUHV-UHFFFAOYSA-N -1 3 448.930 4.089 20 0 IIADHM C[C@@H](CC(=O)N[C@@]1(C(=O)[O-])CCCN(Cc2ccccc2)C1)c1ccccc1C(F)(F)F ZINC001123268548 939817829 /nfs/dbraw/zinc/81/78/29/939817829.db2.gz SJAZQDPLGCANLM-SBUREZEXSA-N -1 3 448.485 4.435 20 0 IIADHM O=C([O-])[C@@H](Cc1cccc(Br)c1)NCc1csc(-c2ccc(F)cc2)n1 ZINC000426759861 1126088607 /nfs/dbraw/zinc/08/86/07/1126088607.db2.gz XZCMWGNNLMXPIT-QGZVFWFLSA-N -1 3 435.318 4.497 20 0 IIADHM O=C([O-])[C@H](Cc1cccc(Br)c1)NCc1cc(F)ccc1Br ZINC000426759599 1126088637 /nfs/dbraw/zinc/08/86/37/1126088637.db2.gz NWUYXPJLWSSKDD-HNNXBMFYSA-N -1 3 431.099 4.136 20 0 IIADHM C[C@](CO)(Cc1ccccc1F)NCc1nc(=O)c2sc(-c3ccc(F)cc3)cc2[n-]1 ZINC001620624201 1126241626 /nfs/dbraw/zinc/24/16/26/1126241626.db2.gz RCFIAWTZFQOARP-HSZRJFAPSA-N -1 3 441.503 4.013 20 0 IIADHM Cc1cncc(COC[C@@]23CCC[C@@H]2CN(C(F)(F)c2cc(Cl)nc(=S)[n-]2)C3)c1 ZINC001164804255 721601311 /nfs/dbraw/zinc/60/13/11/721601311.db2.gz XWAUQSLTQXDBJQ-BEFAXECRSA-N -1 3 440.947 4.490 20 0 IIADHM O=C([O-])[C@@H](Cc1cccc(Br)c1)NCc1cc(F)ccc1Br ZINC000426759600 1126088536 /nfs/dbraw/zinc/08/85/36/1126088536.db2.gz NWUYXPJLWSSKDD-OAHLLOKOSA-N -1 3 431.099 4.136 20 0 IIADHM O=C([O-])[C@H](Cc1ccc2c(c1)OCO2)NCc1sc(Sc2ccccc2)nc1Cl ZINC000756366626 1126107696 /nfs/dbraw/zinc/10/76/96/1126107696.db2.gz UVVJHSAPWHMFQX-AWEZNQCLSA-N -1 3 448.953 4.462 20 0 IIADHM FC(F)(c1cc(Cl)nc(=S)[n-]1)N1CCc2c(COCc3ccccn3)cncc2C1 ZINC001164767476 721270489 /nfs/dbraw/zinc/27/04/89/721270489.db2.gz RGYBOGSNQVXAKP-UHFFFAOYSA-N -1 3 449.914 4.033 20 0 IIADHM Fc1ccc(-c2ncnc3c2CCN(C(F)(F)c2cc(Cl)nc(=S)[n-]2)CC3)cc1 ZINC001164779279 721316125 /nfs/dbraw/zinc/31/61/25/721316125.db2.gz WZIABJCQFMVADS-UHFFFAOYSA-N -1 3 437.878 4.165 20 0 IIADHM O=c1nc(CN[C@@H](Cc2ccccc2)[C@H](O)C(F)(F)F)[n-]c2scc(-c3ccco3)c21 ZINC001560100001 1126207421 /nfs/dbraw/zinc/20/74/21/1126207421.db2.gz CAVMBVVTPVDZAH-KSSFIOAISA-N -1 3 449.454 4.281 20 0 IIADHM FC(F)(c1cc(Cl)nc(=S)[n-]1)N1CCC[C@]2(C[C@@H](OCC3CCCC3)CO2)C1 ZINC001164973505 722165213 /nfs/dbraw/zinc/16/52/13/722165213.db2.gz BOPVVQNWAOYOSN-KDOFPFPSSA-N -1 3 433.952 4.298 20 0 IIADHM Cc1ccc(C(C)C)c(O[C@H](C)C(=O)N[C@@]2(C(=O)[O-])CCCN(Cc3ccccc3)C2)c1 ZINC001123267481 939816683 /nfs/dbraw/zinc/81/66/83/939816683.db2.gz IHUNOEGFCQYIPW-IBVKSMDESA-N -1 3 438.568 4.121 20 0 IIADHM COc1ccc(C(=O)N[C@@]2(C(=O)[O-])CCCN(Cc3ccccc3)C2)cc1-c1ccccc1 ZINC001123267435 939816919 /nfs/dbraw/zinc/81/69/19/939816919.db2.gz GICNOYNJGUHCEZ-MHZLTWQESA-N -1 3 444.531 4.211 20 0 IIADHM O=C([O-])[C@H](Cc1ccc(O)cc1)NCc1csc(-c2cccc(Br)c2)n1 ZINC000426665526 1126081573 /nfs/dbraw/zinc/08/15/73/1126081573.db2.gz XDEOSQWWEYOBHZ-KRWDZBQOSA-N -1 3 433.327 4.064 20 0 IIADHM CC(C)(C)c1nc(CN[C@H](Cc2c[nH]c3cccc(Br)c23)C(=O)[O-])cs1 ZINC000426717170 1126081824 /nfs/dbraw/zinc/08/18/24/1126081824.db2.gz NBIGWGLXDVSTIK-OAHLLOKOSA-N -1 3 436.375 4.470 20 0 IIADHM O=C([O-])[C@@H](Cn1ccc(C(F)(F)F)n1)NCc1ccc(-c2ccc(C(F)(F)F)cc2)o1 ZINC000426751593 1126087241 /nfs/dbraw/zinc/08/72/41/1126087241.db2.gz WUKIRRZSIWXBKM-CQSZACIVSA-N -1 3 447.335 4.424 20 0 IIADHM CN(Cc1ccccc1)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000584883624 557194241 /nfs/dbraw/zinc/19/42/41/557194241.db2.gz XLRGJNLCIGABIX-XMMPIXPASA-N -1 3 430.504 4.110 20 0 IIADHM CN(Cc1ccccc1)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000584883623 557194303 /nfs/dbraw/zinc/19/43/03/557194303.db2.gz XLRGJNLCIGABIX-DEOSSOPVSA-N -1 3 430.504 4.110 20 0 IIADHM O=C([O-])[C@@]1(NC(=O)CCc2ccc(-c3ccccc3)o2)CCCN(Cc2ccccc2)C1 ZINC001123372822 939823499 /nfs/dbraw/zinc/82/34/99/939823499.db2.gz WLKSJDPCCWCILU-AREMUKBSSA-N -1 3 432.520 4.115 20 0 IIADHM CC(C)c1nccc([C@@H]2C[C@@H]3CCN(C(F)(F)c4cc(Cl)nc(=S)[n-]4)C[C@@H]3O2)n1 ZINC001164638728 719262179 /nfs/dbraw/zinc/26/21/79/719262179.db2.gz OWQSMMOZRYBEAB-UBHSHLNASA-N -1 3 441.935 4.234 20 0 IIADHM C[C@@H](Cc1cccc(C(F)(F)F)c1)C(=O)N[C@@]1(C(=O)[O-])CCCN(Cc2ccccc2)C1 ZINC001123372516 939822807 /nfs/dbraw/zinc/82/28/07/939822807.db2.gz OKMOLULGWVRNEG-SBUREZEXSA-N -1 3 448.485 4.120 20 0 IIADHM FC(F)(c1cc(Cl)nc(=S)[n-]1)N1C[C@@H]2O[C@@H](c3nc(C4CC4)cs3)C[C@H]2C1 ZINC001164649403 719289556 /nfs/dbraw/zinc/28/95/56/719289556.db2.gz WNWWGLNYQQDMBA-WCQGTBRESA-N -1 3 430.933 4.264 20 0 IIADHM FC(F)(c1cc(Cl)nc(=S)[n-]1)N1C[C@@H]2C[C@H](c3nc(C4CC4)cs3)O[C@@H]2C1 ZINC001164649401 719289586 /nfs/dbraw/zinc/28/95/86/719289586.db2.gz WNWWGLNYQQDMBA-MVWJERBFSA-N -1 3 430.933 4.264 20 0 IIADHM FC(F)(c1cc(Cl)nc(=S)[n-]1)N1CCC[C@@]2(C[C@H](OCC3CCCC3)CO2)C1 ZINC001164973503 722165380 /nfs/dbraw/zinc/16/53/80/722165380.db2.gz BOPVVQNWAOYOSN-KBXCAEBGSA-N -1 3 433.952 4.298 20 0 IIADHM O=C([O-])[C@]1(NC(=O)c2[nH]c3ccc(Cl)cc3c2Cl)CCCN(Cc2ccccc2)C1 ZINC001123268580 939818120 /nfs/dbraw/zinc/81/81/20/939818120.db2.gz SQODKJGRLNEPCU-QFIPXVFZSA-N -1 3 446.334 4.324 20 0 IIADHM Cc1ccc(OCc2nc(CN[C@@H](Cc3c[nH]c4cc(F)ccc34)C(=O)[O-])cs2)cc1 ZINC000426831757 1126093023 /nfs/dbraw/zinc/09/30/23/1126093023.db2.gz DVHNHNOBOFKASG-NRFANRHFSA-N -1 3 439.512 4.436 20 0 IIADHM CNC(=O)c1cc(Oc2ccc([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)ccn1 ZINC000072174785 563165334 /nfs/dbraw/zinc/16/53/34/563165334.db2.gz MHIFGRGNUYQUPG-UHFFFAOYSA-N -1 3 439.537 4.332 20 0 IIADHM C[C@@H](CC(=O)N[C@@]1(C(=O)[O-])CCCN(Cc2ccccc2)C1)c1cccc(C(F)(F)F)c1 ZINC001123268184 939817996 /nfs/dbraw/zinc/81/79/96/939817996.db2.gz PVOBXBSPRVEXRN-SBUREZEXSA-N -1 3 448.485 4.435 20 0 IIADHM COc1cccc(C[C@H](NCc2csc(-c3cccc(Br)c3)n2)C(=O)[O-])c1 ZINC000426767678 1126089218 /nfs/dbraw/zinc/08/92/18/1126089218.db2.gz PHEAJKBFPANPSH-SFHVURJKSA-N -1 3 447.354 4.367 20 0 IIADHM O=c1nc(CN[C@@H](Cc2ccccc2)[C@@H](O)C(F)(F)F)[n-]c2scc(-c3ccco3)c21 ZINC001560099999 1126207462 /nfs/dbraw/zinc/20/74/62/1126207462.db2.gz CAVMBVVTPVDZAH-KBXCAEBGSA-N -1 3 449.454 4.281 20 0 IIADHM C[C@H](CC(=O)N[C@]1(C(=O)[O-])CCCN(Cc2ccccc2)C1)c1ccccc1C(F)(F)F ZINC001123268550 939817780 /nfs/dbraw/zinc/81/77/80/939817780.db2.gz SJAZQDPLGCANLM-UZUQRXQVSA-N -1 3 448.485 4.435 20 0 IIADHM O=C([O-])[C@@H](Cc1ccc(O)cc1)NCc1csc(-c2cccc(Br)c2)n1 ZINC000426665527 1126081540 /nfs/dbraw/zinc/08/15/40/1126081540.db2.gz XDEOSQWWEYOBHZ-QGZVFWFLSA-N -1 3 433.327 4.064 20 0 IIADHM O=C([O-])[C@@H](Cn1ccc(C(F)(F)F)n1)NCc1ccc(-c2cccc(C(F)(F)F)c2)o1 ZINC000426729000 1126083894 /nfs/dbraw/zinc/08/38/94/1126083894.db2.gz ZDIHBKKCJCIAQB-CQSZACIVSA-N -1 3 447.335 4.424 20 0 IIADHM O=S(=O)([N-]CCc1ccc(F)cc1)c1cc(C(F)(F)F)ccc1Br ZINC000061943372 563151026 /nfs/dbraw/zinc/15/10/26/563151026.db2.gz ZANPTWAXKNCRQH-UHFFFAOYSA-N -1 3 426.229 4.128 20 0 IIADHM Cc1cccc(N2CCC[C@]3(C2)CN(C(F)(F)c2cc(Cl)nc(=S)[n-]2)CCO3)c1 ZINC001164775414 721305148 /nfs/dbraw/zinc/30/51/48/721305148.db2.gz WKNQOXPMVJCROP-IBGZPJMESA-N -1 3 440.947 4.148 20 0 IIADHM C[C@H](CC(=O)N[C@]1(C(=O)[O-])CCCN(Cc2ccccc2)C1)c1cccc(C(F)(F)F)c1 ZINC001123268185 939817926 /nfs/dbraw/zinc/81/79/26/939817926.db2.gz PVOBXBSPRVEXRN-UZUQRXQVSA-N -1 3 448.485 4.435 20 0 IIADHM COc1cc(Br)c(CN[C@@H](Cc2c(F)cccc2Cl)C(=O)[O-])cc1OC ZINC000426723682 1126082609 /nfs/dbraw/zinc/08/26/09/1126082609.db2.gz ZVRYEDXSSFMPGK-HNNXBMFYSA-N -1 3 446.700 4.044 20 0 IIADHM CC(C)c1nccc([C@@H]2C[C@H]3CCN(C(F)(F)c4cc(Cl)nc(=S)[n-]4)C[C@H]3O2)n1 ZINC001164638725 719262223 /nfs/dbraw/zinc/26/22/23/719262223.db2.gz OWQSMMOZRYBEAB-KWCYVHTRSA-N -1 3 441.935 4.234 20 0 IIADHM O=C([O-])[C@@]1(NC(=O)[C@H]2C[C@@H]2c2cc(Cl)cc(Cl)c2)CCCN(Cc2ccccc2)C1 ZINC001123372266 939822334 /nfs/dbraw/zinc/82/23/34/939822334.db2.gz KIRUMNKKCGKEDR-ZRCGQRJVSA-N -1 3 447.362 4.333 20 0 IIADHM O=C([O-])[C@@H](Cc1ccc(F)cc1)NCc1csc(-c2cccc(Br)c2)n1 ZINC000426717858 1126081750 /nfs/dbraw/zinc/08/17/50/1126081750.db2.gz SLPKGXOMMCASDA-QGZVFWFLSA-N -1 3 435.318 4.497 20 0 IIADHM O=C([O-])[C@H](Cn1ccc(C(F)(F)F)n1)NCc1ccc(-c2ccc(C(F)(F)F)cc2)o1 ZINC000426751592 1126087279 /nfs/dbraw/zinc/08/72/79/1126087279.db2.gz WUKIRRZSIWXBKM-AWEZNQCLSA-N -1 3 447.335 4.424 20 0 IIADHM COc1cc(Br)c(CN[C@H](Cc2c(F)cccc2Cl)C(=O)[O-])cc1OC ZINC000426723683 1126082709 /nfs/dbraw/zinc/08/27/09/1126082709.db2.gz ZVRYEDXSSFMPGK-OAHLLOKOSA-N -1 3 446.700 4.044 20 0 IIADHM Cc1ccc(C(C)C)c(O[C@H](C)C(=O)N[C@]2(C(=O)[O-])CCCN(Cc3ccccc3)C2)c1 ZINC001123267480 939817144 /nfs/dbraw/zinc/81/71/44/939817144.db2.gz IHUNOEGFCQYIPW-FQRUVTKNSA-N -1 3 438.568 4.121 20 0 IIADHM C[C@H](Cc1cccc(C(F)(F)F)c1)C(=O)N[C@@]1(C(=O)[O-])CCCN(Cc2ccccc2)C1 ZINC001123372514 939822675 /nfs/dbraw/zinc/82/26/75/939822675.db2.gz OKMOLULGWVRNEG-HXOBKFHXSA-N -1 3 448.485 4.120 20 0 IIADHM Cc1ccc(OCc2nc(CN[C@H](Cc3c[nH]c4cc(F)ccc34)C(=O)[O-])cs2)cc1 ZINC000426831758 1126093123 /nfs/dbraw/zinc/09/31/23/1126093123.db2.gz DVHNHNOBOFKASG-OAQYLSRUSA-N -1 3 439.512 4.436 20 0 IIADHM C[C@@](CO)(Cc1ccccc1F)NCc1nc(=O)c2sc(-c3ccc(F)cc3)cc2[n-]1 ZINC001620624202 1126241667 /nfs/dbraw/zinc/24/16/67/1126241667.db2.gz RCFIAWTZFQOARP-QHCPKHFHSA-N -1 3 441.503 4.013 20 0 IIADHM Cn1nc(-c2ccccc2)c2c1C[C@H]1CN(C(F)(F)c3cc(Cl)nc(=S)[n-]3)C[C@H]21 ZINC001164954642 722004648 /nfs/dbraw/zinc/00/46/48/722004648.db2.gz ZPBYBIHEUGFUHR-STQMWFEESA-N -1 3 433.915 4.140 20 0 IIADHM O=C([O-])[C@@]1(NC(=O)c2[nH]c3ccc(Cl)cc3c2Cl)CCCN(Cc2ccccc2)C1 ZINC001123268572 939817482 /nfs/dbraw/zinc/81/74/82/939817482.db2.gz SQODKJGRLNEPCU-JOCHJYFZSA-N -1 3 446.334 4.324 20 0 IIADHM C[C@H](CC(=O)N[C@@]1(C(=O)[O-])CCCN(Cc2ccccc2)C1)c1ccccc1C(F)(F)F ZINC001123268546 939817602 /nfs/dbraw/zinc/81/76/02/939817602.db2.gz SJAZQDPLGCANLM-HXOBKFHXSA-N -1 3 448.485 4.435 20 0 IIADHM O=C([O-])[C@@H](Cc1c[nH]c2cc(F)ccc12)NCc1csc(COc2ccccc2)n1 ZINC000426823320 1126092840 /nfs/dbraw/zinc/09/28/40/1126092840.db2.gz CHHWYMOKBHZDDL-HXUWFJFHSA-N -1 3 425.485 4.128 20 0 IIADHM FC(F)(c1cc(Cl)nc(=S)[n-]1)N1CCC[C@@]2(C[C@@H](OCC3CCCC3)CO2)C1 ZINC001164973510 722165386 /nfs/dbraw/zinc/16/53/86/722165386.db2.gz BOPVVQNWAOYOSN-RDTXWAMCSA-N -1 3 433.952 4.298 20 0 IIADHM Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)N[C@@]2(C(=O)[O-])CCCN(Cc3ccccc3)C2)c1 ZINC001123267479 939816775 /nfs/dbraw/zinc/81/67/75/939816775.db2.gz IHUNOEGFCQYIPW-FNZWTVRRSA-N -1 3 438.568 4.121 20 0 IIADHM O=C([O-])[C@H](Cc1ccc(F)cc1)NCc1csc(-c2cccc(Br)c2)n1 ZINC000426717857 1126081780 /nfs/dbraw/zinc/08/17/80/1126081780.db2.gz SLPKGXOMMCASDA-KRWDZBQOSA-N -1 3 435.318 4.497 20 0 IIADHM O=C([O-])[C@H](Cn1ccc(C(F)(F)F)n1)NCc1ccc(-c2cccc(C(F)(F)F)c2)o1 ZINC000426728999 1126083776 /nfs/dbraw/zinc/08/37/76/1126083776.db2.gz ZDIHBKKCJCIAQB-AWEZNQCLSA-N -1 3 447.335 4.424 20 0 IIADHM O=C([O-])[C@@H](Cc1c[nH]c2ccc(Br)cc12)NCc1coc(-c2ccccc2)n1 ZINC000426804455 1126091212 /nfs/dbraw/zinc/09/12/12/1126091212.db2.gz UPNIJODJGYGLEJ-LJQANCHMSA-N -1 3 440.297 4.371 20 0 IIADHM CC(C)c1nccc([C@@H]2C[C@H]3CCN(C(F)(F)c4cc(Cl)nc(=S)[n-]4)C[C@@H]3O2)n1 ZINC001164638730 719262088 /nfs/dbraw/zinc/26/20/88/719262088.db2.gz OWQSMMOZRYBEAB-XBFCOCLRSA-N -1 3 441.935 4.234 20 0 IIADHM Cc1cncc(COC[C@]23CCC[C@@H]2CN(C(F)(F)c2cc(Cl)nc(=S)[n-]2)C3)c1 ZINC001164804256 721601337 /nfs/dbraw/zinc/60/13/37/721601337.db2.gz XWAUQSLTQXDBJQ-DNVCBOLYSA-N -1 3 440.947 4.490 20 0 IIADHM CC(C)(C)c1nc(CN[C@@H](Cc2c[nH]c3cccc(Br)c23)C(=O)[O-])cs1 ZINC000426717169 1126081793 /nfs/dbraw/zinc/08/17/93/1126081793.db2.gz NBIGWGLXDVSTIK-HNNXBMFYSA-N -1 3 436.375 4.470 20 0 IIADHM O=C([O-])[C@@H](Cc1c[nH]c2cccc(Br)c12)NCc1coc(-c2ccccc2)n1 ZINC000426764131 1126089116 /nfs/dbraw/zinc/08/91/16/1126089116.db2.gz VSZKWVKQOWQAEZ-GOSISDBHSA-N -1 3 440.297 4.371 20 0 IIADHM O=C(Nc1ccccc1[O-])C1CCN(Cc2csc(COc3ccc(F)cc3)n2)CC1 ZINC000012809624 527428815 /nfs/dbraw/zinc/42/88/15/527428815.db2.gz IWEUBDLCGWLKDQ-UHFFFAOYSA-N -1 3 441.528 4.418 20 0 IIADHM O=C([O-])[C@@]1(NC(=O)Cc2cc3c(ccc4ccccc34)o2)CCCN(Cc2ccccc2)C1 ZINC001123270586 939818632 /nfs/dbraw/zinc/81/86/32/939818632.db2.gz JJGSIEVEADMTCQ-HHHXNRCGSA-N -1 3 442.515 4.364 20 0 IIADHM CC[C@H](C)Oc1ccccc1/C=C\C(=O)N[C@]1(C(=O)[O-])CCCN(Cc2ccccc2)C1 ZINC001123372739 939822617 /nfs/dbraw/zinc/82/26/17/939822617.db2.gz SKYYIAWQWPATDG-YYPPWSSYSA-N -1 3 436.552 4.113 20 0 IIADHM O=c1nc(CN[C@H](Cc2ccccc2)[C@@H](O)C(F)(F)F)[n-]c2scc(-c3ccco3)c21 ZINC001560100002 1126207400 /nfs/dbraw/zinc/20/74/00/1126207400.db2.gz CAVMBVVTPVDZAH-RDTXWAMCSA-N -1 3 449.454 4.281 20 0 IIADHM C[C@@H](CC(=O)N[C@]1(C(=O)[O-])CCCN(Cc2ccccc2)C1)c1ccccc1C(F)(F)F ZINC001123268544 939817892 /nfs/dbraw/zinc/81/78/92/939817892.db2.gz SJAZQDPLGCANLM-GAJHUEQPSA-N -1 3 448.485 4.435 20 0 IIADHM C[C@H](CC(=O)N[C@@]1(C(=O)[O-])CCCN(Cc2ccccc2)C1)c1cccc(C(F)(F)F)c1 ZINC001123268183 939817970 /nfs/dbraw/zinc/81/79/70/939817970.db2.gz PVOBXBSPRVEXRN-HXOBKFHXSA-N -1 3 448.485 4.435 20 0 IIADHM O=C([O-])[C@H](Cn1ccc(C(F)(F)F)n1)NCc1ccc(-c2nc3ccccc3s2)o1 ZINC000426718842 1126081754 /nfs/dbraw/zinc/08/17/54/1126081754.db2.gz CEMZARRQPYDJKH-ZDUSSCGKSA-N -1 3 436.415 4.015 20 0 IIADHM O=C([O-])[C@@H](Cn1ccc(C(F)(F)F)n1)NCc1ccc(-c2nc3ccccc3s2)o1 ZINC000426718841 1126081798 /nfs/dbraw/zinc/08/17/98/1126081798.db2.gz CEMZARRQPYDJKH-CYBMUJFWSA-N -1 3 436.415 4.015 20 0 IIADHM Cc1cncc(COC[C@]23CCC[C@H]2CN(C(F)(F)c2cc(Cl)nc(=S)[n-]2)C3)c1 ZINC001164804257 721601288 /nfs/dbraw/zinc/60/12/88/721601288.db2.gz XWAUQSLTQXDBJQ-HNAYVOBHSA-N -1 3 440.947 4.490 20 0 IIADHM Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)N[C@]2(C(=O)[O-])CCCN(Cc3ccccc3)C2)c1 ZINC001123267482 939816728 /nfs/dbraw/zinc/81/67/28/939816728.db2.gz IHUNOEGFCQYIPW-RXFWQSSRSA-N -1 3 438.568 4.121 20 0 IIADHM O=C([O-])[C@]1(NC(=O)Cc2cc3c(ccc4ccccc34)o2)CCCN(Cc2ccccc2)C1 ZINC001123270587 939818830 /nfs/dbraw/zinc/81/88/30/939818830.db2.gz JJGSIEVEADMTCQ-MHZLTWQESA-N -1 3 442.515 4.364 20 0 IIADHM COc1ccc(CN[C@H](Cc2cc(Cl)cc(Cl)c2)C(=O)[O-])c(Br)c1O ZINC000426737096 1126085018 /nfs/dbraw/zinc/08/50/18/1126085018.db2.gz LUWTZALBRQOTCG-CYBMUJFWSA-N -1 3 449.128 4.256 20 0 IIADHM CC[C@H](C)Oc1ccccc1/C=C/C(=O)N[C@@]1(C(=O)[O-])CCCN(Cc2ccccc2)C1 ZINC001123372736 939822684 /nfs/dbraw/zinc/82/26/84/939822684.db2.gz SKYYIAWQWPATDG-FVJYCXJKSA-N -1 3 436.552 4.113 20 0 IIADHM FC(F)(c1cc(Cl)nc(=S)[n-]1)N1CCC[C@]2(C[C@H](OCC3CCCC3)CO2)C1 ZINC001164973507 722165443 /nfs/dbraw/zinc/16/54/43/722165443.db2.gz BOPVVQNWAOYOSN-KSSFIOAISA-N -1 3 433.952 4.298 20 0 IIADHM C[C@@H](Cc1cccc(C(F)(F)F)c1)C(=O)N[C@]1(C(=O)[O-])CCCN(Cc2ccccc2)C1 ZINC001123372511 939822188 /nfs/dbraw/zinc/82/21/88/939822188.db2.gz OKMOLULGWVRNEG-GAJHUEQPSA-N -1 3 448.485 4.120 20 0 IIADHM O=C([O-])[C@@]1(NC(=O)[C@@H]2C[C@@H]2c2cc(Cl)cc(Cl)c2)CCCN(Cc2ccccc2)C1 ZINC001123372265 939822578 /nfs/dbraw/zinc/82/25/78/939822578.db2.gz KIRUMNKKCGKEDR-TXTKFYIRSA-N -1 3 447.362 4.333 20 0 IIADHM Cn1c(CN[C@@H](Cc2c(F)cccc2Cl)C(=O)[O-])nc2cc(C(F)(F)F)ccc21 ZINC000426724229 1126082833 /nfs/dbraw/zinc/08/28/33/1126082833.db2.gz QMBVEQRFPOREJE-HNNXBMFYSA-N -1 3 429.801 4.170 20 0 IIADHM COc1cccc(C[C@@H](NCc2csc(-c3cccc(Br)c3)n2)C(=O)[O-])c1 ZINC000426767677 1126089321 /nfs/dbraw/zinc/08/93/21/1126089321.db2.gz PHEAJKBFPANPSH-GOSISDBHSA-N -1 3 447.354 4.367 20 0 IIADHM O=C([O-])[C@]1(NC(=O)CCc2ccc(-c3ccccc3)o2)CCCN(Cc2ccccc2)C1 ZINC001123372823 939823548 /nfs/dbraw/zinc/82/35/48/939823548.db2.gz WLKSJDPCCWCILU-SANMLTNESA-N -1 3 432.520 4.115 20 0 IIADHM COc1ccc(CN[C@@H](Cc2cc(Cl)cc(Cl)c2)C(=O)[O-])c(Br)c1O ZINC000426737097 1126084987 /nfs/dbraw/zinc/08/49/87/1126084987.db2.gz LUWTZALBRQOTCG-ZDUSSCGKSA-N -1 3 449.128 4.256 20 0 IIADHM COc1ccc(C(=O)N[C@]2(C(=O)[O-])CCCN(Cc3ccccc3)C2)cc1-c1ccccc1 ZINC001123267434 939817134 /nfs/dbraw/zinc/81/71/34/939817134.db2.gz GICNOYNJGUHCEZ-HHHXNRCGSA-N -1 3 444.531 4.211 20 0 IIADHM FC(F)(c1cc(Cl)nc(=S)[n-]1)N1C[C@@H]2O[C@H](c3nc(C4CC4)cs3)C[C@H]2C1 ZINC001164649390 719289632 /nfs/dbraw/zinc/28/96/32/719289632.db2.gz WNWWGLNYQQDMBA-DLOVCJGASA-N -1 3 430.933 4.264 20 0 IIADHM CC(C)(C)c1nc(CN[C@H](Cc2c[nH]c3ccc(Br)cc23)C(=O)[O-])cs1 ZINC000426810238 1126091760 /nfs/dbraw/zinc/09/17/60/1126091760.db2.gz YJBGWPDVVBKKGQ-MRXNPFEDSA-N -1 3 436.375 4.470 20 0 IIADHM