smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(-n2[n-]c(C)c(C(C)=Nc3ccccc3)c2=O)cc1 ZINC000112110053 256585231 /nfs/dbraw/zinc/58/52/31/256585231.db2.gz WDOXUOGCQKQXHL-AQTBWJFISA-N -1 3 321.380 3.804 40 10 DHCBHM Cc1ccccc1NC1=NC(=O)C(=Cc2ccc([O-])cc2)S1 ZINC000004467803 181111619 /nfs/dbraw/zinc/11/16/19/181111619.db2.gz YDXUQFBUJVSXOF-XNTDXEJSSA-N -1 3 310.378 3.783 40 10 DHCBHM Cn1ccc([C@H]2CCCCCN2Cc2cc(Cl)ccc2[O-])n1 ZINC000012154148 563363229 /nfs/dbraw/zinc/36/32/29/563363229.db2.gz PFAUXGGVVFTGCA-MRXNPFEDSA-N -1 3 319.836 3.896 40 10 DHCBHM COc1ccc(CN2CCCCC[C@H]2c2cc(C)on2)c([O-])c1 ZINC000012185851 563364048 /nfs/dbraw/zinc/36/40/48/563364048.db2.gz XPZASMBEGBSPHH-KRWDZBQOSA-N -1 3 316.401 3.815 40 10 DHCBHM Cc1cc(C=C2SC(=O)[N-]C2=O)c(C)n1-c1cccc(F)c1 ZINC000016268547 563411655 /nfs/dbraw/zinc/41/16/55/563411655.db2.gz PHHAJJVDDSTTNX-AUWJEWJLSA-N -1 3 316.357 3.557 40 10 DHCBHM [O-]c1ccc2ccccc2c1CN1CCn2c3ccccc3nc21 ZINC000096305884 563536229 /nfs/dbraw/zinc/53/62/29/563536229.db2.gz ONZGWPDJZJPDCZ-UHFFFAOYSA-N -1 3 315.376 3.915 40 10 DHCBHM CC(=Nc1ccccc1)c1c(C)[n-]n(-c2ccc(F)cc2)c1=O ZINC000112107964 563651596 /nfs/dbraw/zinc/65/15/96/563651596.db2.gz WDWOGZUJQNSXOS-ATVHPVEESA-N -1 3 309.344 3.934 40 10 DHCBHM CCOC(=O)c1sc(-c2ccc(Cl)cc2Cl)nc1[O-] ZINC000100319440 563914202 /nfs/dbraw/zinc/91/42/02/563914202.db2.gz UFWAHAQBZHNURX-FMIVXFBMSA-N -1 3 318.181 3.777 40 10 DHCBHM CC1=NN(c2ccccc2)C(=O)/C1=C\c1cc(Cl)ccc1[O-] ZINC000039715104 257217441 /nfs/dbraw/zinc/21/74/41/257217441.db2.gz SQHBXGAEPSCJOA-GDNBJRDFSA-N -1 3 312.756 3.852 40 10 DHCBHM c1ccc(-c2nnc(N=Nc3n[nH+]c(-c4ccccc4)[n-]3)[n-]2)cc1 ZINC000059386669 184137680 /nfs/dbraw/zinc/13/76/80/184137680.db2.gz SHBNVHHGWQIDJQ-VHXPQNKSSA-N -1 3 316.328 3.672 40 10 DHCBHM Cc1[n-]n(-c2ccccc2)c(=S)c1C(N=O)c1ccccc1 ZINC000100989672 563555282 /nfs/dbraw/zinc/55/52/82/563555282.db2.gz KIXRIBRMGPUKMI-NXVVXOECSA-N -1 3 309.394 3.600 40 10 DHCBHM CCN1C(=O)/C(=C/c2c([O-])ccc3ccccc32)SC1=S ZINC000008654292 563822871 /nfs/dbraw/zinc/82/28/71/563822871.db2.gz FSGWGLZRFPMSCL-ZROIWOOFSA-N -1 3 315.419 3.767 40 10 DHCBHM O=C1CCC(c2cc(Cl)ccc2[O-])=NN1c1ccccc1 ZINC000005603865 181262883 /nfs/dbraw/zinc/26/28/83/181262883.db2.gz ZJHPMGAUGXXLMR-UHFFFAOYSA-N -1 3 300.745 3.577 40 10 DHCBHM COc1ccc(N=C(C)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000112110016 563651642 /nfs/dbraw/zinc/65/16/42/563651642.db2.gz RHUMADYCCYAALS-AQTBWJFISA-N -1 3 321.380 3.804 40 10 DHCBHM CCOC(=O)c1sc(-c2ccc(Cl)cc2Cl)nc1[O-] ZINC000100328419 563778511 /nfs/dbraw/zinc/77/85/11/563778511.db2.gz UFWAHAQBZHNURX-XFXZXTDPSA-N -1 3 318.181 3.777 40 10 DHCBHM [O-]c1ccc(Br)cc1[C@@H]1CC(c2cccs2)=NN1 ZINC000008379519 563864892 /nfs/dbraw/zinc/86/48/92/563864892.db2.gz PBWOOWZSPXZERE-JTQLQIEISA-N -1 3 323.215 3.655 40 10 DHCBHM Cn1cc([C@H]2CCCCCN2Cc2cc(Cl)ccc2[O-])cn1 ZINC000019290609 182112600 /nfs/dbraw/zinc/11/26/00/182112600.db2.gz HBFBXRXWXMKFIB-MRXNPFEDSA-N -1 3 319.836 3.896 40 10 DHCBHM CC(=Nc1ccc(F)cc1)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000112107967 563651584 /nfs/dbraw/zinc/65/15/84/563651584.db2.gz IGGBFLRUDOGGGG-ATVHPVEESA-N -1 3 309.344 3.934 40 10 DHCBHM [O-]c1c2ccccc2ccc1[C@H](c1ccccc1)N1CCOCC1 ZINC000031658826 563440325 /nfs/dbraw/zinc/44/03/25/563440325.db2.gz RBAHJVKVIABDMN-FQEVSTJZSA-N -1 3 319.404 3.967 40 10 DHCBHM [O-]c1c2ccccc2ccc1[C@@H](c1ccccc1)N1CCOCC1 ZINC000031658829 563440340 /nfs/dbraw/zinc/44/03/40/563440340.db2.gz RBAHJVKVIABDMN-HXUWFJFHSA-N -1 3 319.404 3.967 40 10 DHCBHM CCCC(=O)N[C@H](c1ccco1)c1ccc2cccnc2c1[O-] ZINC000000245261 563874131 /nfs/dbraw/zinc/87/41/31/563874131.db2.gz DLVGGIJXBVWJND-KRWDZBQOSA-N -1 3 310.353 3.539 40 10 DHCBHM Cc1cc(C=C2SC(=O)[N-]C2=O)c(C)n1-c1ccccc1F ZINC000106693966 563637645 /nfs/dbraw/zinc/63/76/45/563637645.db2.gz FGIRLQAOBMGDSH-ZSOIEALJSA-N -1 3 316.357 3.557 40 10 DHCBHM CC(C)(C)OC(=O)NCc1cc(Cl)c2cccnc2c1[O-] ZINC000409443187 568413367 /nfs/dbraw/zinc/41/33/67/568413367.db2.gz ILPLBKDMBJUUFV-UHFFFAOYSA-N -1 3 308.765 3.619 40 10 DHCBHM O=C1c2cccc(Cl)c2C(=O)c2c([O-])c3ccccc3c(O)c21 ZINC000005604841 181263016 /nfs/dbraw/zinc/26/30/16/181263016.db2.gz UMDJFRONBUXDNO-UHFFFAOYSA-N -1 3 324.719 3.680 40 10 DHCBHM O=C1c2cccc(Cl)c2C(=O)c2c(O)c3ccccc3c([O-])c21 ZINC000005604841 181263018 /nfs/dbraw/zinc/26/30/18/181263018.db2.gz UMDJFRONBUXDNO-UHFFFAOYSA-N -1 3 324.719 3.680 40 10 DHCBHM Cc1[n-]n(-c2ccccc2)c(=S)c1C=Nc1ccc(C)cn1 ZINC000100150112 563547059 /nfs/dbraw/zinc/54/70/59/563547059.db2.gz XOCJJWAOGAENJY-RVDMUPIBSA-N -1 3 308.410 3.909 40 10 DHCBHM COc1ccc(CN2CCCCC[C@@H]2c2cc(C)on2)c([O-])c1 ZINC000012185848 563363997 /nfs/dbraw/zinc/36/39/97/563363997.db2.gz XPZASMBEGBSPHH-QGZVFWFLSA-N -1 3 316.401 3.815 40 10 DHCBHM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc(F)cc1 ZINC000095276481 563773811 /nfs/dbraw/zinc/77/38/11/563773811.db2.gz UIQZODJZUIIYQL-BOPFTXTBSA-N -1 3 309.344 3.853 40 10 DHCBHM Cn1cc([C@@H]2CCCCCN2Cc2cc(Cl)ccc2[O-])cn1 ZINC000019290607 182112496 /nfs/dbraw/zinc/11/24/96/182112496.db2.gz HBFBXRXWXMKFIB-INIZCTEOSA-N -1 3 319.836 3.896 40 10 DHCBHM CC(C)N1C(=O)/C(=C/c2cc(Cl)ccc2[O-])SC1=S ZINC000036613172 563407801 /nfs/dbraw/zinc/40/78/01/563407801.db2.gz ZBLRUWIGQXOSDL-WDZFZDKYSA-N -1 3 313.831 3.655 40 10 DHCBHM CCCC(=O)N[C@@H](c1ccco1)c1ccc2cccnc2c1[O-] ZINC000000245272 563874075 /nfs/dbraw/zinc/87/40/75/563874075.db2.gz DLVGGIJXBVWJND-QGZVFWFLSA-N -1 3 310.353 3.539 40 10 DHCBHM CCN(CC)c1ccc(CNCc2ccc(C(=O)[O-])cc2)cc1 ZINC000006869700 563334660 /nfs/dbraw/zinc/33/46/60/563334660.db2.gz PSLIRVYPGITVCF-UHFFFAOYSA-N -1 3 312.413 3.521 40 10 DHCBHM [O-]c1ccc(Br)cc1[C@H]1CC(c2cccs2)=NN1 ZINC000008379521 563864528 /nfs/dbraw/zinc/86/45/28/563864528.db2.gz PBWOOWZSPXZERE-SNVBAGLBSA-N -1 3 323.215 3.655 40 10 DHCBHM Cn1ccc([C@@H]2CCCCCN2Cc2cc(Cl)ccc2[O-])n1 ZINC000012154147 563363002 /nfs/dbraw/zinc/36/30/02/563363002.db2.gz PFAUXGGVVFTGCA-INIZCTEOSA-N -1 3 319.836 3.896 40 10 DHCBHM