smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1noc(CN2CC[C@@H]3CCCC[C@@H]32)n1 ZINC000159585848 136214491 /nfs/dbraw/zinc/21/44/91/136214491.db2.gz RABNZBMIQCZBBB-QWRGUYRKSA-N 0 1 221.304 2.143 20 70 BEIDMN Cc1cc(C[C@@H](C)NC(=O)CC2CCCC2)n[nH]1 ZINC000161462280 178055380 /nfs/dbraw/zinc/05/53/80/178055380.db2.gz OBDKMHODPLOMLF-SNVBAGLBSA-N 0 1 249.358 2.346 20 70 BEIDMN CCCn1c(C)nnc1CN1CC[C@H](C)[C@@H]1C ZINC000160605504 323073683 /nfs/dbraw/zinc/07/36/83/323073683.db2.gz ARGPDIJNTXYZQJ-QWRGUYRKSA-N 0 1 236.363 2.227 20 70 BEIDMN CC(C)CNC(=O)C[N@H+]1CC[C@@H]2CCCC[C@@H]21 ZINC000159656249 345468530 /nfs/dbraw/zinc/46/85/30/345468530.db2.gz GFEYTCRIUOUEBF-STQMWFEESA-N 0 1 238.375 2.023 20 70 BEIDMN Cc1cc[nH+]c(N[C@@H]2CC[N@H+](C)[C@H](C)C2)c1 ZINC000161183984 323151137 /nfs/dbraw/zinc/15/11/37/323151137.db2.gz UIFIFYRFPFHOTL-VXGBXAGGSA-N 0 1 219.332 2.285 20 70 BEIDMN CC(C)C[C@@H](CO)N[C@@H](C)c1cscn1 ZINC000161163704 188334847 /nfs/dbraw/zinc/33/48/47/188334847.db2.gz ACYHWHWHTWHNBD-UWVGGRQHSA-N 0 1 228.361 2.201 20 70 BEIDMN CCC[C@@H](C)C(=O)N[C@H](C)Cc1cc(C)[nH]n1 ZINC000161337088 169352051 /nfs/dbraw/zinc/35/20/51/169352051.db2.gz LMTYCKCBLLMSIR-NXEZZACHSA-N 0 1 237.347 2.202 20 70 BEIDMN CC[C@H](NCc1ccc(C)nc1)c1cnn(C)c1 ZINC000161263440 384476735 /nfs/dbraw/zinc/47/67/35/384476735.db2.gz VHDGOAYFGRBNJA-AWEZNQCLSA-N 0 1 244.342 2.364 20 70 BEIDMN CC[C@@H](CSC)NCc1ncc(Cl)n1C ZINC000217329691 384584777 /nfs/dbraw/zinc/58/47/77/384584777.db2.gz BXWJHXPKYOFYRU-QMMMGPOBSA-N 0 1 247.795 2.305 20 70 BEIDMN CCC[C@H](C)CC(=O)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000160245316 384669976 /nfs/dbraw/zinc/66/99/76/384669976.db2.gz FPZAIJWAXPBKOI-RWMBFGLXSA-N 0 1 238.375 2.166 20 70 BEIDMN CCCC[C@@H](C(=O)OC)N(C)CC1CC1 ZINC000160797128 384835792 /nfs/dbraw/zinc/83/57/92/384835792.db2.gz QQNPTAGHVJFESR-NSHDSACASA-N 0 1 213.321 2.060 20 70 BEIDMN C[C@@H](N[C@@H](C)c1cscn1)[C@@H]1CCCO1 ZINC000161155175 384846243 /nfs/dbraw/zinc/84/62/43/384846243.db2.gz WQWOEWQMCUONAP-NGZCFLSTSA-N 0 1 226.345 2.361 20 70 BEIDMN C[C@H]1SCCN(Cc2cnc(N)s2)[C@H]1C ZINC000161287079 385657019 /nfs/dbraw/zinc/65/70/19/385657019.db2.gz WNMWYWUSLQKLDE-JGVFFNPUSA-N 0 1 243.401 2.051 20 70 BEIDMN C[C@H](NC[C@]1(C)CCCO1)c1cscn1 ZINC000161221668 387151422 /nfs/dbraw/zinc/15/14/22/387151422.db2.gz NWNOOQGDQISKKF-ONGXEEELSA-N 0 1 226.345 2.363 20 70 BEIDMN Cc1ccc(CN2CCS[C@H](C)C2)nc1 ZINC000159841942 323050553 /nfs/dbraw/zinc/05/05/53/323050553.db2.gz LPBAAQBCCSHRCX-LLVKDONJSA-N 0 1 222.357 2.327 20 70 BEIDMN CCCn1c(C)nnc1CN1[C@H](C)CC[C@H]1C ZINC000161224466 323469659 /nfs/dbraw/zinc/46/96/59/323469659.db2.gz CSYXIUTWZVPJTA-GHMZBOCLSA-N 0 1 236.363 2.369 20 70 BEIDMN C[C@H](NCC[C@@H]1CCCO1)c1cscn1 ZINC000161152651 538914610 /nfs/dbraw/zinc/91/46/10/538914610.db2.gz SOQYGRULYKBEHS-UWVGGRQHSA-N 0 1 226.345 2.363 20 70 BEIDMN CC[C@H](C(=O)Nc1ncc(Cl)s1)N(C)C ZINC000161246346 538914924 /nfs/dbraw/zinc/91/49/24/538914924.db2.gz IFUHVFGEPCSCSC-ZCFIWIBFSA-N 0 1 247.751 2.075 20 70 BEIDMN Cc1nnc(CN2CC[C@@H]3CCCC[C@@H]32)o1 ZINC000159623417 345449705 /nfs/dbraw/zinc/44/97/05/345449705.db2.gz UUCRGFVBOXKCFV-QWRGUYRKSA-N 0 1 221.304 2.143 20 70 BEIDMN C[C@H](C(=O)OC(C)(C)C)N1CC[C@@H](C)C1 ZINC000217728906 134250447 /nfs/dbraw/zinc/25/04/47/134250447.db2.gz RUDIPSKEEWHZES-NXEZZACHSA-N 0 1 213.321 2.058 20 70 BEIDMN C[C@H](O)CN(C)[C@@H](C)c1cc(F)ccc1F ZINC000159505512 384334373 /nfs/dbraw/zinc/33/43/73/384334373.db2.gz GAGGATKOUBUHCV-IUCAKERBSA-N 0 1 229.270 2.338 20 70 BEIDMN CN(C)Cc1ccnc(NC(=O)[C@@H]2CC2(C)C)c1 ZINC000160874236 384441954 /nfs/dbraw/zinc/44/19/54/384441954.db2.gz BWHLECOMMBRYIL-NSHDSACASA-N 0 1 247.342 2.128 20 70 BEIDMN C[C@H](NCCc1nccs1)c1cscn1 ZINC000161180239 384883373 /nfs/dbraw/zinc/88/33/73/384883373.db2.gz BCRFZZCHVRJERP-QMMMGPOBSA-N 0 1 239.369 2.493 20 70 BEIDMN CC[C@H](CCO)CN[C@H](C)c1cscn1 ZINC000161221546 384930096 /nfs/dbraw/zinc/93/00/96/384930096.db2.gz YEMOIERIDUNENU-NXEZZACHSA-N 0 1 228.361 2.202 20 70 BEIDMN CC[C@H](COC)N[C@H](C)c1cscn1 ZINC000161206786 387149145 /nfs/dbraw/zinc/14/91/45/387149145.db2.gz GBOSCALCVYZZHM-RKDXNWHRSA-N 0 1 214.334 2.219 20 70 BEIDMN CCOCCN[C@H](C)c1ncc(C)s1 ZINC000159770661 388029295 /nfs/dbraw/zinc/02/92/95/388029295.db2.gz JMZMACADAPCARP-SECBINFHSA-N 0 1 214.334 2.139 20 70 BEIDMN C[C@H](C(=O)OC(C)(C)C)N1CCC[C@@H](C)C1 ZINC000217724597 388570732 /nfs/dbraw/zinc/57/07/32/388570732.db2.gz XGCZQVMWSYZSCZ-GHMZBOCLSA-N 0 1 227.348 2.449 20 70 BEIDMN CC1=CCN(C(=O)c2[nH]nc3ccccc32)CC1 ZINC000160177125 168108052 /nfs/dbraw/zinc/10/80/52/168108052.db2.gz LERGGMFZLMHXQP-UHFFFAOYSA-N 0 1 241.294 2.355 20 70 BEIDMN COCC[C@@H](C)N[C@@H](C)c1cscn1 ZINC000161181342 174385235 /nfs/dbraw/zinc/38/52/35/174385235.db2.gz BBQLAXCODXENAE-BDAKNGLRSA-N 0 1 214.334 2.219 20 70 BEIDMN C[C@@H]1CCC[C@@H]1NC(=O)c1cccc2nc[nH]c21 ZINC000159425928 176130809 /nfs/dbraw/zinc/13/08/09/176130809.db2.gz LHVXFMGRVHEITB-KOLCDFICSA-N 0 1 243.310 2.481 20 70 BEIDMN C[C@H]1CCC[C@@H]1NC(=O)c1cccc2nc[nH]c21 ZINC000159426054 177125695 /nfs/dbraw/zinc/12/56/95/177125695.db2.gz LHVXFMGRVHEITB-ONGXEEELSA-N 0 1 243.310 2.481 20 70 BEIDMN CCCn1c(C)nnc1CN1CC[C@H](CC)C1 ZINC000160941945 323139688 /nfs/dbraw/zinc/13/96/88/323139688.db2.gz ABOUCLSILMEQHW-LBPRGKRZSA-N 0 1 236.363 2.228 20 70 BEIDMN C[C@H](NC[C@H]1CCCCO1)c1cscn1 ZINC000161171749 323149978 /nfs/dbraw/zinc/14/99/78/323149978.db2.gz YJUJIOGTQFYETN-VHSXEESVSA-N 0 1 226.345 2.363 20 70 BEIDMN Cc1cc(C[C@H](C)NC(=O)CC2CCCC2)n[nH]1 ZINC000161462416 178056712 /nfs/dbraw/zinc/05/67/12/178056712.db2.gz OBDKMHODPLOMLF-JTQLQIEISA-N 0 1 249.358 2.346 20 70 BEIDMN C[C@@H](NC[C@H]1CCCC[C@@H]1O)c1cscn1 ZINC000161209821 346087891 /nfs/dbraw/zinc/08/78/91/346087891.db2.gz KUBOXJIJWNJKON-FOGDFJRCSA-N 0 1 240.372 2.345 20 70 BEIDMN COc1cc(NC(=O)c2cn[nH]c2C)ccc1F ZINC000160502835 348933911 /nfs/dbraw/zinc/93/39/11/348933911.db2.gz GJRVGQPRSHUANR-UHFFFAOYSA-N 0 1 249.245 2.118 20 70 BEIDMN CCSCC[N@@H+](C)C1(C(=O)OC)CCCC1 ZINC000159364835 350068739 /nfs/dbraw/zinc/06/87/39/350068739.db2.gz UZFPNYYCFBKLKU-UHFFFAOYSA-N 0 1 245.388 2.157 20 70 BEIDMN CCSCCN(C)C1(C(=O)OC)CCCC1 ZINC000159364835 350068740 /nfs/dbraw/zinc/06/87/40/350068740.db2.gz UZFPNYYCFBKLKU-UHFFFAOYSA-N 0 1 245.388 2.157 20 70 BEIDMN CC(=O)Nc1[nH]nc(-c2ccc(C)o2)c1C ZINC000161503466 188334387 /nfs/dbraw/zinc/33/43/87/188334387.db2.gz IYQSYUANTBEIPK-UHFFFAOYSA-N 0 1 219.244 2.245 20 70 BEIDMN CCn1ccnc1CN(C)[C@@H](C)C1CC1 ZINC000160854297 358969373 /nfs/dbraw/zinc/96/93/73/358969373.db2.gz CVVLKOMFDHNEPM-JTQLQIEISA-N 0 1 207.321 2.133 20 70 BEIDMN COc1cccc(-n2[nH]c(C(C)C)cc2=O)c1 ZINC000160982308 359626363 /nfs/dbraw/zinc/62/63/63/359626363.db2.gz FHZBOCMZSLIUSF-UHFFFAOYSA-N 0 1 232.283 2.444 20 70 BEIDMN Cc1occc1C[N@@H+](C)CCOCC1CC1 ZINC000159569110 384340866 /nfs/dbraw/zinc/34/08/66/384340866.db2.gz CPQMRTMBGHMRMK-UHFFFAOYSA-N 0 1 223.316 2.446 20 70 BEIDMN Cc1occc1CN(C)CCOCC1CC1 ZINC000159569110 384340875 /nfs/dbraw/zinc/34/08/75/384340875.db2.gz CPQMRTMBGHMRMK-UHFFFAOYSA-N 0 1 223.316 2.446 20 70 BEIDMN Cc1cccc2nc(CNC(=O)C(C)C)[nH]c21 ZINC000160228560 385421540 /nfs/dbraw/zinc/42/15/40/385421540.db2.gz RWWGWGCGHMZSGC-UHFFFAOYSA-N 0 1 231.299 2.144 20 70 BEIDMN FCCNCc1cccc2cccnc21 ZINC000159421798 388014604 /nfs/dbraw/zinc/01/46/04/388014604.db2.gz OHBZTDNNWQOSLI-UHFFFAOYSA-N 0 1 204.248 2.294 20 70 BEIDMN CC(C)N(CCCS(=O)(=O)C(C)C)C1CC1 ZINC000160752115 388086738 /nfs/dbraw/zinc/08/67/38/388086738.db2.gz KIKPIIMWVIEHOY-UHFFFAOYSA-N 0 1 247.404 2.073 20 70 BEIDMN CCCC[C@H](C(=O)OC)N(CC)CC ZINC000160797009 388091829 /nfs/dbraw/zinc/09/18/29/388091829.db2.gz LHEPJBJMGVIHSH-SNVBAGLBSA-N 0 1 201.310 2.060 20 70 BEIDMN CCOCCN(CC)Cc1ccc(C)cn1 ZINC000160085308 170396330 /nfs/dbraw/zinc/39/63/30/170396330.db2.gz IYDCYUDNHNNOJY-UHFFFAOYSA-N 0 1 222.332 2.248 20 70 BEIDMN C[C@H](NC[C@@]1(C)CCCO1)c1cscn1 ZINC000161221903 323038056 /nfs/dbraw/zinc/03/80/56/323038056.db2.gz NWNOOQGDQISKKF-GXSJLCMTSA-N 0 1 226.345 2.363 20 70 BEIDMN C[C@@H](NC[C@H]1CCCCO1)c1cscn1 ZINC000161171885 323150018 /nfs/dbraw/zinc/15/00/18/323150018.db2.gz YJUJIOGTQFYETN-NXEZZACHSA-N 0 1 226.345 2.363 20 70 BEIDMN Cc1cc(C[C@@H](C)NC(=O)C[C@@H]2C=CCC2)n[nH]1 ZINC000161234290 178054165 /nfs/dbraw/zinc/05/41/65/178054165.db2.gz CXPSGYBGSLYZKJ-ZYHUDNBSSA-N 0 1 247.342 2.122 20 70 BEIDMN COCCCn1c(C)nc2c1CCCC2 ZINC000160734470 343203584 /nfs/dbraw/zinc/20/35/84/343203584.db2.gz WQVQHLWFVLINIV-UHFFFAOYSA-N 0 1 208.305 2.107 20 70 BEIDMN C[C@@H]1CCN(CN2CC(C)(C)OC2=O)C[C@@H]1C ZINC000159920451 323053995 /nfs/dbraw/zinc/05/39/95/323053995.db2.gz MPRGXZNCOPYKDU-MNOVXSKESA-N 0 1 240.347 2.153 20 70 BEIDMN C[C@@H](N[C@@H]1CCCC[C@@H]1O)c1cscn1 ZINC000161198959 362799533 /nfs/dbraw/zinc/79/95/33/362799533.db2.gz JQXBHYOYZBRUHQ-KKZNHRDASA-N 0 1 226.345 2.097 20 70 BEIDMN CC[C@@H](C)C(=O)Nc1nc(-c2ccc(C)o2)n[nH]1 ZINC000160203553 384392268 /nfs/dbraw/zinc/39/22/68/384392268.db2.gz SKKBEOLTSBOQBG-SSDOTTSWSA-N 0 1 248.286 2.358 20 70 BEIDMN Cn1cc(C[N@@H+](C)CCC(C)(C)C)cn1 ZINC000161038447 384458427 /nfs/dbraw/zinc/45/84/27/384458427.db2.gz LSSWSVSBZFSDGL-UHFFFAOYSA-N 0 1 209.337 2.288 20 70 BEIDMN C[C@H]1SCCN(Cc2cnc(N)s2)[C@@H]1C ZINC000161286949 385658080 /nfs/dbraw/zinc/65/80/80/385658080.db2.gz WNMWYWUSLQKLDE-HTQZYQBOSA-N 0 1 243.401 2.051 20 70 BEIDMN CCC[C@H](C)C(=O)N[C@@H](C)Cc1cc(C)[nH]n1 ZINC000161336950 385952348 /nfs/dbraw/zinc/95/23/48/385952348.db2.gz LMTYCKCBLLMSIR-UWVGGRQHSA-N 0 1 237.347 2.202 20 70 BEIDMN Cc1[nH]ncc1CNC(=O)c1cccc(C)c1F ZINC000161505790 387231872 /nfs/dbraw/zinc/23/18/72/387231872.db2.gz LKCKSDFJQYTBEM-UHFFFAOYSA-N 0 1 247.273 2.096 20 70 BEIDMN CCOC(=O)CN(C)[C@@H]1CCC[C@@H](C)C1 ZINC000218485980 388583139 /nfs/dbraw/zinc/58/31/39/388583139.db2.gz BTNBSYWLUHFFTI-GHMZBOCLSA-N 0 1 213.321 2.060 20 70 BEIDMN CCn1ccnc1CN1CCC[C@H](C)C1 ZINC000160672750 323102491 /nfs/dbraw/zinc/10/24/91/323102491.db2.gz OVUNMLGTYNGZFZ-NSHDSACASA-N 0 1 207.321 2.135 20 70 BEIDMN CC(C)NC(=S)Nc1ccc(F)c(F)c1O ZINC000218195714 583173008 /nfs/dbraw/zinc/17/30/08/583173008.db2.gz XUJYJZMOJYLWEZ-UHFFFAOYSA-N 0 1 246.282 2.365 20 70 BEIDMN Cc1cc(C[C@@H](C)NC(=O)C[C@H]2C=CCC2)n[nH]1 ZINC000161234028 178055800 /nfs/dbraw/zinc/05/58/00/178055800.db2.gz CXPSGYBGSLYZKJ-PWSUYJOCSA-N 0 1 247.342 2.122 20 70 BEIDMN Cc1ccc(-c2n[nH]c(NC(=O)CC3CC3)n2)o1 ZINC000160338413 178341411 /nfs/dbraw/zinc/34/14/11/178341411.db2.gz SDZWFIDPOQJITB-UHFFFAOYSA-N 0 1 246.270 2.112 20 70 BEIDMN CC(C(=O)N1C[C@H]2CCC[C@@H](C1)N2)=C1CCCC1 ZINC000159941424 345700915 /nfs/dbraw/zinc/70/09/15/345700915.db2.gz NWFRMKMXBNUOFT-OKILXGFUSA-N 0 1 248.370 2.230 20 70 BEIDMN C[C@H](O)C[N@@H+](C)[C@@H](C)c1ccc(F)cc1F ZINC000159565340 384342699 /nfs/dbraw/zinc/34/26/99/384342699.db2.gz IXNAYEJFHBJHHZ-IUCAKERBSA-N 0 1 229.270 2.338 20 70 BEIDMN C[C@H](O)CN(C)[C@@H](C)c1ccc(F)cc1F ZINC000159565340 384342705 /nfs/dbraw/zinc/34/27/05/384342705.db2.gz IXNAYEJFHBJHHZ-IUCAKERBSA-N 0 1 229.270 2.338 20 70 BEIDMN Cc1n[nH]c(C(C)C)c1C(=O)NCC(F)(F)F ZINC000159692168 384352882 /nfs/dbraw/zinc/35/28/82/384352882.db2.gz DRVROMLLOICOGA-UHFFFAOYSA-N 0 1 249.236 2.134 20 70 BEIDMN CCc1cc(=O)[nH]c(CN2CCC[C@@H](CC)C2)n1 ZINC000160819203 384437006 /nfs/dbraw/zinc/43/70/06/384437006.db2.gz FSHVVCJXNSRFMU-LLVKDONJSA-N 0 1 249.358 2.367 20 70 BEIDMN CC(C)S(=O)(=O)CCCN1CCCC[C@@H]1C ZINC000160497040 388070389 /nfs/dbraw/zinc/07/03/89/388070389.db2.gz AANOHBVRWCPZOM-LBPRGKRZSA-N 0 1 247.404 2.074 20 70 BEIDMN CCc1ncnc(N2CCc3cnccc32)c1F ZINC000160371103 172032175 /nfs/dbraw/zinc/03/21/75/172032175.db2.gz QSOVIOAQDDNKJX-UHFFFAOYSA-N 0 1 244.273 2.267 20 70 BEIDMN COc1cc(NCc2cn[nH]c2C)ccc1F ZINC000160033222 175002660 /nfs/dbraw/zinc/00/26/60/175002660.db2.gz FCMRHDBCLCOUGL-UHFFFAOYSA-N 0 1 235.262 2.478 20 70 BEIDMN Cc1cccc2nc(CNC(=O)C3(C)CC3)[nH]c21 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