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([O-])C[C@@H]1CCC(=O)[C@H]1C/C=C/CCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000001531191 574411168 /nfs/dbraw/zinc/41/11/68/574411168.db2.gz JFDNMLUPLXZXGV-XEFJLDJLSA-N -1 0 388.413 -0.791 1 0 endogenous,in-man GBAFRM NC(=O)/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1 ZINC000001547850 203912686 /nfs/dbraw/zinc/91/26/86/203912686.db2.gz OUSWOTKJGOZNKC-DJCQWRMKSA-N -1 0 375.362 -0.558 1 0 GBAFRM [NH3+][C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC[P@@](=O)([O-])O)C(=O)[O-] ZINC000001856584 206393215 /nfs/dbraw/zinc/39/32/15/206393215.db2.gz WWJKGAUJDBLIOQ-RYUDHWBXSA-N -1 0 387.329 -0.843 1 0 GBAFRM [NH3+][C@@H](CCC(=O)N[C@H](Cc1ccccc1)C(=O)NC[P@@](=O)([O-])O)C(=O)[O-] ZINC000001856585 206393120 /nfs/dbraw/zinc/39/31/20/206393120.db2.gz WWJKGAUJDBLIOQ-NWDGAFQWSA-N -1 0 387.329 -0.843 1 0 GBAFRM Cc1ncc(COP(=O)([O-])[O-])c(C[NH2+][C@H](/C=C/OCC[NH3+])C(=O)[O-])c1O ZINC000002047729 209343537 /nfs/dbraw/zinc/34/35/37/209343537.db2.gz ZYLUFTNLRAGXLR-FXMSTWTQSA-N -1 0 391.317 -0.263 1 0 in-vivo GBAFRM [NH3+][C@@H](CCC(=O)N[C@H](CSCc1ccccc1)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000003874919 204021226 /nfs/dbraw/zinc/02/12/26/204021226.db2.gz XYJWEQWNNKNSFU-QWHCGFSZSA-N -1 0 397.453 -0.203 1 0 in-vivo GBAFRM NC(=O)CNC(=O)[C@@H]1C[C@@H](OCCC(=O)[O-])CN1C(=O)OCc1ccccc1 ZINC000005954756 204158341 /nfs/dbraw/zinc/15/83/41/204158341.db2.gz CGMFOUZDKNWLIZ-KGLIPLIRSA-N -1 0 393.396 -0.141 1 0 GBAFRM NC(=O)/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@@H]2S(=O)(=O)C1 ZINC000009302119 221077118 /nfs/dbraw/zinc/07/71/18/221077118.db2.gz OUSWOTKJGOZNKC-QJSFUUOESA-N -1 0 375.362 -0.558 1 0 GBAFRM CC1(C)O[C@@H]2CO[C@@]3(COC(=O)[N-]S(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1 ZINC000013488106 210063015 /nfs/dbraw/zinc/06/30/15/210063015.db2.gz KDTJHPXXHVKVNX-SKNMHBRKSA-N -1 0 382.391 -0.686 1 0 GBAFRM CC1(C)O[C@H]2[C@@H]3OC(C)(C)OC[C@@H]3O[C@@]2(COC(=O)[N-]S(N)(=O)=O)O1 ZINC000013488107 221270020 /nfs/dbraw/zinc/27/00/20/221270020.db2.gz PZTAQMWFSNAQSD-ZZIUEJKTSA-N -1 0 382.391 -0.686 1 0 GBAFRM Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1cccc(C(=O)[O-])c1 ZINC000013537496 210066014 /nfs/dbraw/zinc/06/60/14/210066014.db2.gz KTYJLJQTVQUQCU-UKTHLTGXSA-N -1 0 378.413 -0.883 1 0 GBAFRM Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1ccc(C(=O)[O-])cc1 ZINC000013537499 221271457 /nfs/dbraw/zinc/27/14/57/221271457.db2.gz GJRUPTCKZNHKDR-UKTHLTGXSA-N -1 0 378.413 -0.883 1 0 GBAFRM CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])C(C)C)c1ccccc1 ZINC000013557374 210066315 /nfs/dbraw/zinc/06/63/15/210066315.db2.gz JQIDOTKBUJIZOZ-KKUMJFAQSA-N -1 0 379.413 -0.434 1 0 GBAFRM CC(=O)c1c(C)cc2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c2c1O ZINC000014413061 574048807 /nfs/dbraw/zinc/04/88/07/574048807.db2.gz VJDBDVUFFPRHSF-NOFZEOBUSA-N -1 0 394.376 -0.059 1 0 endogenous,in-man GBAFRM CN(C)C(=O)CN1C(=O)C[C@@]2(c3cc(F)ccc3N(CC(=O)[O-])C2=O)C1=O ZINC000014976512 204549618 /nfs/dbraw/zinc/54/96/18/204549618.db2.gz TVDSETSQYKETRP-KRWDZBQOSA-N -1 0 377.328 -0.658 1 0 GBAFRM CN(C)C(=O)CN1C(=O)C[C@@]2(c3cc(Cl)ccc3N(CC(=O)[O-])C2=O)C1=O ZINC000014976518 221323520 /nfs/dbraw/zinc/32/35/20/221323520.db2.gz JNYGQYCAWQXCQL-KRWDZBQOSA-N -1 0 393.783 -0.144 1 0 GBAFRM COCCOCN1C(=O)C[C@@]2(c3cc(F)ccc3N(CC(=O)[O-])C2=O)C1=O ZINC000014976524 221322904 /nfs/dbraw/zinc/32/29/04/221322904.db2.gz PYTDDVUQGRSZEA-KRWDZBQOSA-N -1 0 380.328 -0.126 1 0 GBAFRM COCCOCN1C(=O)C[C@]2(c3cc(F)ccc3N(CC(=O)[O-])C2=O)C1=O ZINC000014976527 221323505 /nfs/dbraw/zinc/32/35/05/221323505.db2.gz PYTDDVUQGRSZEA-QGZVFWFLSA-N -1 0 380.328 -0.126 1 0 GBAFRM O=C1CCN(S(=O)(=O)c2ccc(-n3ncc(=O)[n-]c3=O)cc2Cl)CC1 ZINC000026020719 210490395 /nfs/dbraw/zinc/49/03/95/210490395.db2.gz FKLAVYZILFXRMA-UHFFFAOYSA-N -1 0 384.801 -0.072 1 0 GBAFRM O=c1cnn(-c2ccc(S(=O)(=O)N3CCC(O)CC3)c(Cl)c2)c(=O)[n-]1 ZINC000026025062 207309509 /nfs/dbraw/zinc/30/95/09/207309509.db2.gz GXCBVPUYMHRAMF-UHFFFAOYSA-N -1 0 386.817 -0.280 1 0 GBAFRM CC(=O)OC[C@@]1(C)[C@H](C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@@H]2S1(=O)=O ZINC000026161589 207310638 /nfs/dbraw/zinc/31/06/38/207310638.db2.gz RTQGYNHKGFEIMQ-NJFIHSPESA-N -1 0 380.378 -0.163 1 0 GBAFRM CC(C)[C@@H](C(=O)[O-])N1C(=O)[C@H](NC(=O)COc2ccccc2)CS1(=O)=O ZINC000026251051 207311234 /nfs/dbraw/zinc/31/12/34/207311234.db2.gz ACOHCCSWONQKCY-OCCSQVGLSA-N -1 0 384.410 -0.169 1 0 GBAFRM CC(=O)NCCCC[C@H](NC(C)=O)C(=O)NCC(=O)S[C@H](C)C(=O)[O-] ZINC000026389337 210496860 /nfs/dbraw/zinc/49/68/60/210496860.db2.gz DJPLHOXCHSMOMC-SKDRFNHKSA-N -1 0 375.447 -0.353 1 0 GBAFRM CS(=O)(=O)C1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2CC1 ZINC000026490090 207314897 /nfs/dbraw/zinc/31/48/97/207314897.db2.gz XTPRJHCATKYZMM-RISCZKNCSA-N -1 0 394.405 -0.104 1 0 GBAFRM Cn1c2nc(Br)n(CCOP(=O)([O-])[O-])c2c(=O)n(C)c1=O ZINC000026642253 207317328 /nfs/dbraw/zinc/31/73/28/207317328.db2.gz UJGKRFCEQOURHM-UHFFFAOYSA-N -1 0 383.095 -0.695 1 0 GBAFRM CC(C)(C(=O)[O-])C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C ZINC000027096490 210510282 /nfs/dbraw/zinc/51/02/82/210510282.db2.gz WTYSNKMSQIOTJU-BDAKNGLRSA-N -1 0 377.371 -0.725 1 0 GBAFRM COCC1=C(C(=O)[O-])N2C(=O)[C@](NC(=O)Cc3ccccc3)(OC)[C@H]2OC1 ZINC000027558879 207326719 /nfs/dbraw/zinc/32/67/19/207326719.db2.gz YGYWONZBOSZTDR-MSOLQXFVSA-N -1 0 376.365 -0.128 1 0 GBAFRM CC[C@H](C)[C@H](NC(=O)[C@H]1N[C@@H]1C(=O)NCC(C)C)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000027637635 207328858 /nfs/dbraw/zinc/32/88/58/207328858.db2.gz BKHJAPQBFVSVKA-YTFOTSKYSA-N -1 0 396.488 -0.295 1 0 GBAFRM C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CSC(=S)N(C)CC(N)=O)S[C@@H]12 ZINC000027640503 221656088 /nfs/dbraw/zinc/65/60/88/221656088.db2.gz QKRRUVJDAULRLQ-ZXHVRRQWSA-N -1 0 391.496 -0.370 1 0 GBAFRM CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(N)=O)C(C)C ZINC000027768810 204862095 /nfs/dbraw/zinc/86/20/95/204862095.db2.gz GFUMUWMBKXIRHQ-OBJOEFQTSA-N -1 0 386.449 -0.877 1 0 GBAFRM NC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1 ZINC000027994433 207333053 /nfs/dbraw/zinc/33/30/53/207333053.db2.gz HSKHODQGVHCTGN-OMPYUXFZSA-N -1 0 379.350 -0.504 1 0 GBAFRM NC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@@H]2S(=O)(=O)C1 ZINC000027994438 207332723 /nfs/dbraw/zinc/33/27/23/207332723.db2.gz HSKHODQGVHCTGN-PRFOUVDFSA-N -1 0 379.350 -0.504 1 0 GBAFRM CCCCCCO[C@H]1C=C(C(=O)[O-])O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O ZINC000028878549 207349097 /nfs/dbraw/zinc/34/90/97/207349097.db2.gz FANFLDXHKWDOKU-UDUPFKKZSA-N -1 0 375.418 -0.462 1 0 GBAFRM NC(=O)NCCC[C@@H](NC(=O)OCCCCCn1ccc(=O)[nH]c1=O)C(=O)[O-] ZINC000031895165 207388381 /nfs/dbraw/zinc/38/83/81/207388381.db2.gz ICOXREHZAPMOLI-LLVKDONJSA-N -1 0 399.404 -0.665 1 0 GBAFRM Cc1cn(CCCCOC(=O)N[C@H](CCCNC(N)=O)C(=O)[O-])c(=O)[nH]c1=O ZINC000031895176 207388885 /nfs/dbraw/zinc/38/88/85/207388885.db2.gz PAERVKSUFFNGJW-LLVKDONJSA-N -1 0 399.404 -0.747 1 0 GBAFRM COc1c2occc2cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1CCC(=O)[O-] ZINC000039010597 291095167 /nfs/dbraw/zinc/09/51/67/291095167.db2.gz BUVPABKYRXLOGT-BWOYXGKQSA-N -1 0 398.364 -0.363 1 0 biogenic,in-vitro GBAFRM CC(C)C(=O)O[C@H]1C=C2c3cc4c(c(O)c3C(=O)N[C@H]2[C@H](O)[C@@H]1O)OCO4 ZINC000040914628 205075037 /nfs/dbraw/zinc/07/50/37/205075037.db2.gz QACXMFNNKCELIO-FWHFQCOYSA-N -1 0 377.349 -0.081 1 0 GBAFRM CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000040938229 205075906 /nfs/dbraw/zinc/07/59/06/205075906.db2.gz MAHJSSDRIVBEIH-IHRRRGAJSA-N -1 0 398.460 -0.637 1 0 GBAFRM NS(=O)(=O)c1ccc(CCNC(=O)CCCNc2ccn([O-])c(=O)n2)cc1 ZINC000049046920 205126024 /nfs/dbraw/zinc/12/60/24/205126024.db2.gz RFVGTVBDVNJIPW-UHFFFAOYSA-N -1 0 395.441 -0.321 1 0 GBAFRM O=C([O-])C[C@H]1CCC(=O)[C@H]1C/C=C\CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000059338764 291097949 /nfs/dbraw/zinc/09/79/49/291097949.db2.gz JFDNMLUPLXZXGV-OAIXPKHMSA-N -1 0 388.413 -0.791 1 0 biogenic,in-vitro GBAFRM CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N[C@@H](C)C(=O)[O-] ZINC000064426575 205188348 /nfs/dbraw/zinc/18/83/48/205188348.db2.gz JPLQJVHFWVRCMD-KWBADKCTSA-N -1 0 388.490 -0.308 1 0 GBAFRM CC1(C)C(=O)N(CCS(=O)(=O)CCCS(=O)(=O)[O-])C(=O)N1Cl ZINC000069061731 211034226 /nfs/dbraw/zinc/03/42/26/211034226.db2.gz BNZOHLVLNKHGOC-UHFFFAOYSA-N -1 0 376.840 -0.124 1 0 GBAFRM CC(C)c1cc(O)c2c(=O)cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc-2o1 ZINC000070455114 291094123 /nfs/dbraw/zinc/09/41/23/291094123.db2.gz SSCRSMIEYROIGW-LHKMKVQPSA-N -1 0 382.365 -0.199 1 0 biogenic,in-vitro GBAFRM CCCc1cc(O)c2c(=O)cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc-2o1 ZINC000070455119 291094708 /nfs/dbraw/zinc/09/47/08/291094708.db2.gz HHSVKVXBLDSRCL-LHKMKVQPSA-N -1 0 382.365 -0.370 1 0 biogenic,in-vitro GBAFRM COCCNc1nc(N)nc2c1ncn2C[C@H](CF)OC[P@@](=O)([O-])O ZINC000071318833 205281051 /nfs/dbraw/zinc/28/10/51/205281051.db2.gz OUXUULYMVFKSDW-QMMMGPOBSA-N -1 0 378.301 -0.043 1 0 GBAFRM COCCNc1nc(N)nc2c1ncn2C[C@@H](CF)OC[P@@](=O)([O-])O ZINC000071329885 211046017 /nfs/dbraw/zinc/04/60/17/211046017.db2.gz OUXUULYMVFKSDW-MRVPVSSYSA-N -1 0 378.301 -0.043 1 0 GBAFRM NS(=O)(=O)c1ccc(Nc2nc(Cl)nc(N[C@H](CO)C(=O)[O-])n2)cc1 ZINC000072108685 205303917 /nfs/dbraw/zinc/30/39/17/205303917.db2.gz HKJIJKJMKVDJQM-MRVPVSSYSA-N -1 0 388.793 -0.227 1 0 GBAFRM O=C([O-])C1=C(CO)CS[C@@H]2[C@@H](NC(=O)CSc3ccncc3)C(=O)N12 ZINC000082105373 212149403 /nfs/dbraw/zinc/14/94/03/212149403.db2.gz IOFHZPVEQXTSQW-SMDDNHRTSA-N -1 0 381.435 -0.095 1 0 endogenous,world GBAFRM CC(=O)N1CCC[C@H]1C(=O)O[C@@H](CC(C)C)C(=O)NCC(=O)OCC(=O)[O-] ZINC000095561393 211276722 /nfs/dbraw/zinc/27/67/22/211276722.db2.gz DVVDJCTVFFTBDW-STQMWFEESA-N -1 0 386.401 -0.301 1 0 GBAFRM NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H]([NH3+])Cc1ccc2c(c1)CO[P@](=O)([O-])O2 ZINC000095581183 211278044 /nfs/dbraw/zinc/27/80/44/211278044.db2.gz OGZSNWUELLTFNO-UWVGGRQHSA-N -1 0 387.285 -0.989 1 0 GBAFRM CC(C)CNC(=O)[C@@H]1N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000095607339 222359527 /nfs/dbraw/zinc/35/95/27/222359527.db2.gz ZWPBYXDGGBEPQZ-XQLPTFJDSA-N -1 0 396.488 -0.295 1 0 GBAFRM O=c1ccc2c([O-])c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c3occc3c2o1 ZINC000095911709 291098302 /nfs/dbraw/zinc/09/83/02/291098302.db2.gz JIKXNZQDUGFOAA-FTIWDDHFSA-N -1 0 380.305 -0.577 1 0 biogenic,in-vitro GBAFRM O=c1ccc2c([O-])c3ccoc3c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c2o1 ZINC000095911718 291098295 /nfs/dbraw/zinc/09/82/95/291098295.db2.gz BJMLYEOKHCSNDB-FTIWDDHFSA-N -1 0 380.305 -0.577 1 0 biogenic,in-vitro GBAFRM Cc1cc(=O)c2c(C[C@@H](C)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)cc([O-])cc2o1 ZINC000095913667 291097675 /nfs/dbraw/zinc/09/76/75/291097675.db2.gz XNAWIROIUUOCKL-ACTHVCCTSA-N -1 0 396.392 -0.445 1 0 biogenic,in-vitro GBAFRM C[C@H](/C=C/C[C@H]1C(=O)CC[C@@H]1CC(=O)[O-])O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100783550 571840311 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