smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(N[C@H](CCO)c1ccc(Cl)cc1)c1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC001298709207 1064514934 /nfs/dbraw/zinc/51/49/34/1064514934.db2.gz MMMVWMCSRKLWOO-QGZVFWFLSA-N 0 2 451.957 3.451 20 0 JGADLN COc1cc(NC(=O)CN(C)C(=O)C2=NN(c3ccc(C(C)C)cc3)CC2=O)cc(OC)c1 ZINC001298832740 1064635711 /nfs/dbraw/zinc/63/57/11/1064635711.db2.gz RSKIEYQQQMDICH-UHFFFAOYSA-N 0 2 452.511 3.429 20 0 JGADLN COc1ccccc1NS(=O)(=O)c1ccc(O)c(C(=O)N[C@@H](C)[C@@H](O)c2ccccc2)c1 ZINC001298868108 1064671629 /nfs/dbraw/zinc/67/16/29/1064671629.db2.gz DWBLRSUAJQCLEF-OYHNWAKOSA-N 0 2 456.520 3.054 20 0 JGADLN O=C(CCCc1ccc2c(c1)CC(=O)N2)N1C[C@@H](NC(=O)C(F)(F)F)CC[C@H]1C(F)(F)F ZINC001300828044 1065556867 /nfs/dbraw/zinc/55/68/67/1065556867.db2.gz WFUNXMNOOAAHBU-ZFWWWQNUSA-N 0 2 465.394 3.104 20 0 JGADLN COc1ccc(N2CC(=O)C(C(=O)N[C@@H]3C[C@H]4CC[C@@H]([C@H]3C)N4C(=O)OC(C)(C)C)=N2)cc1 ZINC001302198446 1066690141 /nfs/dbraw/zinc/69/01/41/1066690141.db2.gz SOMVWRFQKDHQRF-WLWJZTKJSA-N 0 2 456.543 3.493 20 0 JGADLN COc1ccc(N2CC(=O)C(C(=O)N[C@@H]3C[C@H]4CC[C@@H]([C@@H]3C)N4C(=O)OC(C)(C)C)=N2)cc1 ZINC001302198445 1066690185 /nfs/dbraw/zinc/69/01/85/1066690185.db2.gz SOMVWRFQKDHQRF-OPNNQBFTSA-N 0 2 456.543 3.493 20 0 JGADLN O=C(Nc1nccc(Br)c1O)[C@@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12 ZINC001301837550 1066808966 /nfs/dbraw/zinc/80/89/66/1066808966.db2.gz LFMXFJBVOCWNBW-SCLBCKFNSA-N 0 2 452.305 3.218 20 0 JGADLN O=C(N[C@@H](Cc1ccccc1)c1n[nH]c(=O)[nH]1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 ZINC001302342744 1066941457 /nfs/dbraw/zinc/94/14/57/1066941457.db2.gz IBFWJPYGPFFZQA-MJGOQNOKSA-N 0 2 453.930 3.116 20 0 JGADLN O=C(NCc1ncc(Br)s1)c1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC001302845951 1067431492 /nfs/dbraw/zinc/43/14/92/1067431492.db2.gz TYFHFPQBDYGCJR-UHFFFAOYSA-N 0 2 459.372 3.093 20 0 JGADLN COCC[C@H](NC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccco1)c2=O)c1cccnc1 ZINC001303231916 1067765705 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20 0 JGADLN O=C(NCC[C@@H]1CN(C(=O)c2ncc(Br)cc2O)c2ccccc21)C(F)(F)F ZINC001302621192 1067252379 /nfs/dbraw/zinc/25/23/79/1067252379.db2.gz MJLDIOUVAZGWLU-SNVBAGLBSA-N 0 2 458.234 3.362 20 0 JGADLN COCCCn1c(=O)c2ccc(C(=O)N3CCCC[C@H](C4CCOCC4)C3)cc2[nH]c1=S ZINC001303053266 1067593035 /nfs/dbraw/zinc/59/30/35/1067593035.db2.gz OBXOZWBFKZHVBA-IBGZPJMESA-N 0 2 459.612 3.391 20 0 JGADLN CCc1coc(NC(=O)c2cccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)c2)n1 ZINC001303258511 1067785142 /nfs/dbraw/zinc/78/51/42/1067785142.db2.gz XWUDCBLTZUNEKJ-KRWDZBQOSA-N 0 2 455.540 3.302 20 0 JGADLN C[C@]1(Cc2cccc(Br)c2)CCCN1C(=O)c1ccc(-n2[nH]c(=O)[nH]c2=O)cc1 ZINC001303773979 1068352826 /nfs/dbraw/zinc/35/28/26/1068352826.db2.gz LPNKHLSRPJNWAP-OAQYLSRUSA-N 0 2 457.328 3.266 20 0 JGADLN Cc1nnc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)c(F)c3)cc2)s1 ZINC001303795562 1068383417 /nfs/dbraw/zinc/38/34/17/1068383417.db2.gz UMTDFGCSCFPGGM-UHFFFAOYSA-N 0 2 456.908 3.457 20 0 JGADLN CN(C)C(=O)OC1CCN(C(=O)c2cc(Br)cc(Br)c2O)CC1 ZINC001298564385 1064332417 /nfs/dbraw/zinc/33/24/17/1064332417.db2.gz FGJJFFCOUFSAAZ-UHFFFAOYSA-N 0 2 450.127 3.220 20 0 JGADLN CC(F)(F)CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 ZINC001298638762 1064413362 /nfs/dbraw/zinc/41/33/62/1064413362.db2.gz HZGNMKHQLIGAAR-MRXNPFEDSA-N 0 2 452.527 3.274 20 0 JGADLN O=C(N[C@@H](CCO)c1ccc(Cl)cc1)c1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC001298709205 1064515000 /nfs/dbraw/zinc/51/50/00/1064515000.db2.gz MMMVWMCSRKLWOO-KRWDZBQOSA-N 0 2 451.957 3.451 20 0 JGADLN CNC(=O)C(C)(C)Cn1c(-c2ccccc2F)nnc1N(C)Cc1nc(=O)c2sccc2[nH]1 ZINC001298926548 1064725981 /nfs/dbraw/zinc/72/59/81/1064725981.db2.gz ADUVBEINDUFUOE-UHFFFAOYSA-N 0 2 469.546 3.203 20 0 JGADLN C[C@H](C(=O)N1C[C@@H]([N-]C(=O)C(F)(F)F)CC[C@H]1C(F)(F)F)[N@@H+]1CCc2ccccc2C1 ZINC001300828378 1065557404 /nfs/dbraw/zinc/55/74/04/1065557404.db2.gz YRTRKUCUEPMUFL-KCXAZCMYSA-N 0 2 451.411 3.034 20 0 JGADLN C[C@H](C(=O)N1C[C@@H]([N-]C(=O)C(F)(F)F)CC[C@H]1C(F)(F)F)[N@H+]1CCc2ccccc2C1 ZINC001300828378 1065557415 /nfs/dbraw/zinc/55/74/15/1065557415.db2.gz YRTRKUCUEPMUFL-KCXAZCMYSA-N 0 2 451.411 3.034 20 0 JGADLN Cn1cc(NC(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2O)c(-c2ccco2)n1 ZINC001301020453 1065855194 /nfs/dbraw/zinc/85/51/94/1065855194.db2.gz MARKDJWXEKJAOR-UHFFFAOYSA-N 0 2 452.492 3.117 20 0 JGADLN CC(C)(C)OC(=O)C1(CNC(=O)c2ccc(S(=O)(=O)Nc3nccs3)cc2)CCC1 ZINC001301441810 1066249118 /nfs/dbraw/zinc/24/91/18/1066249118.db2.gz VCYZTBHZFAXBEK-UHFFFAOYSA-N 0 2 451.570 3.186 20 0 JGADLN NC(=O)c1cc(NC(=O)c2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2O)cs1 ZINC001301729239 1066647773 /nfs/dbraw/zinc/64/77/73/1066647773.db2.gz KHLAXCDHQUAITF-UHFFFAOYSA-N 0 2 451.913 3.259 20 0 JGADLN COCCCn1c(=O)c2ccc(C(=O)N3CCC[C@@H]3[C@H](O)c3ccccc3)cc2[nH]c1=S ZINC001302201484 1066696649 /nfs/dbraw/zinc/69/66/49/1066696649.db2.gz CJDZHJUTDPGCDF-NHCUHLMSSA-N 0 2 453.564 3.060 20 0 JGADLN COCCCn1c(=O)c2ccc(C(=O)N3CCC[C@H]3[C@H](O)c3ccccc3)cc2[nH]c1=S ZINC001302201483 1066696719 /nfs/dbraw/zinc/69/67/19/1066696719.db2.gz CJDZHJUTDPGCDF-LEWJYISDSA-N 0 2 453.564 3.060 20 0 JGADLN COc1ccccc1C(=O)N[C@H](CCSC)C(=O)Nc1nccc(Br)c1O ZINC001301837339 1066808813 /nfs/dbraw/zinc/80/88/13/1066808813.db2.gz GTYOTYVDIFPCLL-CYBMUJFWSA-N 0 2 454.346 3.049 20 0 JGADLN COc1ccccc1C(=O)N[C@@H](CCSC)C(=O)Nc1nccc(Br)c1O ZINC001301837340 1066808890 /nfs/dbraw/zinc/80/88/90/1066808890.db2.gz GTYOTYVDIFPCLL-ZDUSSCGKSA-N 0 2 454.346 3.049 20 0 JGADLN COC(=O)[C@@](C)(Cn1cnc2ccccc21)NC(=O)c1cc(Br)c(F)cc1O ZINC001304139175 1067179944 /nfs/dbraw/zinc/17/99/44/1067179944.db2.gz QOGQDDZIRXOBGP-LJQANCHMSA-N 0 2 450.264 3.005 20 0 JGADLN CCC[C@@H](NC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccccc1Cl)c2=O)C(=O)OC ZINC001304177745 1067226374 /nfs/dbraw/zinc/22/63/74/1067226374.db2.gz XPCSNPGYPNVQFL-QGZVFWFLSA-N 0 2 459.955 3.458 20 0 JGADLN CCn1c(=O)c2ccc(C(=O)N3C[C@@H](C)[C@H](CCNC(=O)OC(C)(C)C)C3)cc2[nH]c1=S ZINC001303652781 1068182782 /nfs/dbraw/zinc/18/27/82/1068182782.db2.gz GZNDVOMZGJSOEA-GDBMZVCRSA-N 0 2 460.600 3.328 20 0 JGADLN Cc1nnc(NS(=O)(=O)c2ccc(NC(=O)Cc3cc(C(F)(F)F)ccn3)cc2)s1 ZINC001303793997 1068379177 /nfs/dbraw/zinc/37/91/77/1068379177.db2.gz GMVPQYLDOHSVQS-UHFFFAOYSA-N 0 2 457.459 3.242 20 0 JGADLN COc1ccc2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nnc(C)s4)cc3)cnc2c1 ZINC001303796505 1068385066 /nfs/dbraw/zinc/38/50/66/1068385066.db2.gz GXUBKILNWCMENX-UHFFFAOYSA-N 0 2 455.521 3.456 20 0 JGADLN C[C@@H]1CN(C(=O)c2cccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)c2)[C@H](C)CCO1 ZINC001305753191 1069201072 /nfs/dbraw/zinc/20/10/72/1069201072.db2.gz MKFXOFPUIXYBKJ-HLIPFELVSA-N 0 2 472.611 3.139 20 0 JGADLN COc1c(Br)cccc1C(=O)NN1C(=O)c2ccc(Br)cc2C1=O ZINC001299971291 1065259841 /nfs/dbraw/zinc/25/98/41/1065259841.db2.gz BOYALRSHCQHAJV-UHFFFAOYSA-N 0 2 454.074 3.161 20 0 JGADLN NS(=O)(=O)c1ccc(O)c(C(=O)Nc2csc(-c3ccc(Br)cc3)n2)c1 ZINC001301499673 1066325814 /nfs/dbraw/zinc/32/58/14/1066325814.db2.gz DIKOINYNVRXBOM-UHFFFAOYSA-N 0 2 454.327 3.178 20 0 JGADLN Cc1csc(C(=O)N[C@@H](Cc2ccccc2)c2n[nH]c(=O)[nH]2)c1I ZINC001302342431 1066940821 /nfs/dbraw/zinc/94/08/21/1066940821.db2.gz FEZPVQOBSKUDLA-NSHDSACASA-N 0 2 454.293 3.199 20 0 JGADLN CCCc1c(C(=O)N(C)CCc2nc(O)c(C)c(=O)[nH]2)nnn1-c1ccc(C(C)(C)C)cc1 ZINC001304048095 1067090834 /nfs/dbraw/zinc/09/08/34/1067090834.db2.gz RUHCPUQROJLWMR-UHFFFAOYSA-N 0 2 452.559 3.342 20 0 JGADLN COCCCn1c(=O)c2ccc(C(=O)NCC[C@@H]3OCCc4ccccc43)cc2[nH]c1=S ZINC001304067339 1067112048 /nfs/dbraw/zinc/11/20/48/1067112048.db2.gz PGFLKRCVSPXVAA-NRFANRHFSA-N 0 2 453.564 3.156 20 0 JGADLN COC(=O)[C@](C)(Cn1cnc2ccccc21)NC(=O)c1cc(Br)c(F)cc1O ZINC001304139173 1067179883 /nfs/dbraw/zinc/17/98/83/1067179883.db2.gz QOGQDDZIRXOBGP-IBGZPJMESA-N 0 2 450.264 3.005 20 0 JGADLN Cc1ccc2nc(-c3cccc(NC(=O)c4cc(S(=O)(=O)N(C)C)ccc4O)c3)[nH]c2n1 ZINC001302714929 1067334471 /nfs/dbraw/zinc/33/44/71/1067334471.db2.gz XJHCKNAJILMCHP-UHFFFAOYSA-N 0 2 451.508 3.142 20 0 JGADLN COC[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)C1=NN(c2ccc(C(C)C)cc2)CC1=O ZINC001305034367 1068091074 /nfs/dbraw/zinc/09/10/74/1068091074.db2.gz ZIZFHPNBZPMLCS-LJQANCHMSA-N 0 2 458.559 3.409 20 0 JGADLN Cc1nnc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CC[C@H](Cc4ccccc4)O3)cc2)s1 ZINC001303794132 1068379331 /nfs/dbraw/zinc/37/93/31/1068379331.db2.gz KXFRUZHKXCGACX-MJGOQNOKSA-N 0 2 458.565 3.376 20 0 JGADLN Cc1nnc(NS(=O)(=O)c2ccc(NC(=O)C(=O)c3c[nH]c4cc(F)ccc34)cc2)s1 ZINC001303795528 1068383150 /nfs/dbraw/zinc/38/31/50/1068383150.db2.gz UCALRQJWBRDROA-UHFFFAOYSA-N 0 2 459.484 3.089 20 0 JGADLN O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CCO[C@H](c2[nH+]cn3c2cccc3Br)C1 ZINC001164419969 718891098 /nfs/dbraw/zinc/89/10/98/718891098.db2.gz SMVMBBYTIFBHBT-NSHDSACASA-N 0 2 488.676 3.361 20 0 JGADLN C[C@@H]1CC(=O)Nc2ccc(C(=O)N3C[C@@H](NC(=O)C(F)(F)F)CC[C@H]3C(F)(F)F)cc2N1 ZINC001300829145 1065558031 /nfs/dbraw/zinc/55/80/31/1065558031.db2.gz QAKRSWYPLSDHOV-PUYPPJJSSA-N 0 2 466.382 3.043 20 0 JGADLN COCCCn1c(=O)c2ccc(C(=O)N3CCC[C@@H]3[C@@H](O)c3ccccc3)cc2[nH]c1=S ZINC001302201485 1066696824 /nfs/dbraw/zinc/69/68/24/1066696824.db2.gz CJDZHJUTDPGCDF-RTWAWAEBSA-N 0 2 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