smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1=C([O-])C=C2OC(c3ccc(O)c(O)c3)C(=O)C(O)=C2C1=O ZINC000006520226 401731643 /nfs/dbraw/zinc/73/16/43/401731643.db2.gz DTFXGVGIKNSCQQ-UHFFFAOYSA-N -1 0 316.265 2.296 10 10 biogenic,in-vitro DECERM Cc1nnc([C@H]2CN(Cc3cccc(Cl)c3[O-])CCO2)[nH]1 ZINC000180612762 402621289 /nfs/dbraw/zinc/62/12/89/402621289.db2.gz LYVZKHPFBZQRGR-GFCCVEGCSA-N -1 0 308.769 2.046 10 10 DECERM CC(C)[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccncc2)SC1=S ZINC000005832938 279799904 /nfs/dbraw/zinc/79/99/04/279799904.db2.gz VRGPCICABMEWHR-HUYFXPKMSA-N -1 0 322.411 2.392 10 10 DECERM NC(=O)[C@H]1Cc2ccccc2CN1Cc1cccc(Cl)c1[O-] ZINC000179602379 295164703 /nfs/dbraw/zinc/16/47/03/295164703.db2.gz QLPBMUVDMVQVNN-OAHLLOKOSA-N -1 0 316.788 2.458 10 10 DECERM Cc1noc([C@@H]2COCCN2Cc2cccc(Cl)c2[O-])n1 ZINC000188477038 534468700 /nfs/dbraw/zinc/46/87/00/534468700.db2.gz KHQUECIWRYLSPJ-LBPRGKRZSA-N -1 0 309.753 2.311 10 10 DECERM Nc1ccc(NN=C2C=C(S(=O)(=O)[O-])C=CC2=O)c(N)c1 ZINC000038171320 401922834 /nfs/dbraw/zinc/92/28/34/401922834.db2.gz HINBYJWOYICUDB-FOCLMDBBSA-N -1 0 308.319 2.219 10 10 DECERM C[C@@H](Oc1ccccc1/C=C1/SC(=S)N(C)C1=O)C(=O)[O-] ZINC000016905272 182064699 /nfs/dbraw/zinc/06/46/99/182064699.db2.gz WIXYFPXNXFIXIG-XAPLUZPNSA-N -1 0 323.395 2.370 10 10 DECERM [O-]c1ccc(Cl)c(F)c1CN1CCO[C@]2(CCOC2)C1 ZINC000191502460 225111692 /nfs/dbraw/zinc/11/16/92/225111692.db2.gz NWOUBTITVSZBQX-CQSZACIVSA-N -1 0 301.745 2.176 10 10 DECERM CC(=O)c1cc(F)cc(CN2C[C@H]3CCC[N@H+]3C[C@@H]2C)c1O ZINC000175672777 402824555 /nfs/dbraw/zinc/82/45/55/402824555.db2.gz YNMUBHRKNHGFAH-XHDPSFHLSA-N -1 0 306.381 2.402 10 10 DECERM COC(=O)[C@H]1CCCN1Cc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000124765229 523953606 /nfs/dbraw/zinc/95/36/06/523953606.db2.gz YHZYJVJTQVRRIC-SNVBAGLBSA-N -1 0 314.725 2.091 10 10 DECERM CN1C(=O)/C(=C\c2cccc(OCCC(=O)[O-])c2)SC1=S ZINC000016905228 182064331 /nfs/dbraw/zinc/06/43/31/182064331.db2.gz WQFUFVIIKYJANE-DHZHZOJOSA-N -1 0 323.395 2.371 10 10 DECERM C[C@H](Oc1cccc(/C=C2/SC(=S)N(C)C2=O)c1)C(=O)[O-] ZINC000016905251 182064491 /nfs/dbraw/zinc/06/44/91/182064491.db2.gz KUHFKDORVOXJKY-LBTPYSACSA-N -1 0 323.395 2.370 10 10 DECERM Cn1ncc(Cl)c1S(=O)(=O)[N-]c1ccc(O)c(Cl)c1 ZINC000228028660 646611817 /nfs/dbraw/zinc/61/18/17/646611817.db2.gz DMBCEIOWNJRBPF-UHFFFAOYSA-N -1 0 322.173 2.233 10 10 DECERM O=C([O-])[C@@H]1Nc2c(C(=O)N3CCCC3)cccc2[C@@H]2C=CC[C@@H]21 ZINC000169298481 304154745 /nfs/dbraw/zinc/15/47/45/304154745.db2.gz SLERUHSLMRNVML-DETPVDSQSA-N -1 0 312.369 2.461 10 10 DECERM CCn1cnc(S(=O)(=O)[N-]c2ccc(O)c(Cl)c2)c1 ZINC000092910317 625775452 /nfs/dbraw/zinc/77/54/52/625775452.db2.gz ZJBYVMVIVDZWPH-UHFFFAOYSA-N -1 0 301.755 2.063 10 10 DECERM O=C([O-])[C@H]1CCCN1Cc1ccc(Br)cc1O ZINC000691412009 968907555 /nfs/dbraw/zinc/90/75/55/968907555.db2.gz BMQGHEGNSUGWDH-SNVBAGLBSA-N -1 0 300.152 2.204 10 10 DECERM O=[N+]([O-])c1ccc([O-])c(CNc2cccnc2-n2cccn2)c1 ZINC000185882218 402385134 /nfs/dbraw/zinc/38/51/34/402385134.db2.gz QWGAFQOHDPNPFN-UHFFFAOYSA-N -1 0 311.301 2.493 10 10 DECERM COc1ccc(C2(CC(=O)[O-])C(=O)c3ccccc3C2=O)cc1 ZINC000003172047 401722433 /nfs/dbraw/zinc/72/24/33/401722433.db2.gz JEJPONQFBBXSRD-UHFFFAOYSA-N -1 0 310.305 2.487 10 10 DECERM COC(=O)[C@H]1CCCN1Cc1cccc(Br)c1[O-] ZINC000179899001 625908177 /nfs/dbraw/zinc/90/81/77/625908177.db2.gz QBGGXQWORCPMAX-LLVKDONJSA-N -1 0 314.179 2.292 10 10 DECERM C[C@H](Oc1ccccc1/C=C1/SC(=S)N(C)C1=O)C(=O)[O-] ZINC000016905273 182064470 /nfs/dbraw/zinc/06/44/70/182064470.db2.gz WIXYFPXNXFIXIG-LBTPYSACSA-N -1 0 323.395 2.370 10 10 DECERM COc1cccc(CNC(=O)c2c([O-])cc(F)cc2F)c1O ZINC000105649462 651177816 /nfs/dbraw/zinc/17/78/16/651177816.db2.gz GEXKNRSVXBVIMZ-UHFFFAOYSA-N -1 0 309.268 2.315 10 10 DECERM Nc1ccc(CC(=O)N2[C@@H]3CCCC[C@H]3C[C@H]2C(=O)[O-])cc1 ZINC000261844324 225256363 /nfs/dbraw/zinc/25/63/63/225256363.db2.gz CWTKITBCXMYDFG-CFVMTHIKSA-N -1 0 302.374 2.056 10 10 DECERM O=[N+]([O-])c1cc(NS(=O)(=O)c2ccc(F)cc2)ccc1[O-] ZINC000133756240 684222568 /nfs/dbraw/zinc/22/25/68/684222568.db2.gz QUGCVAIMHYRIFK-UHFFFAOYSA-N -1 0 312.278 2.240 10 10 DECERM COc1cccc2c([O-])c3c(=O)c(O)c(OC)c(OC)c-3oc12 ZINC000014648827 401812419 /nfs/dbraw/zinc/81/24/19/401812419.db2.gz YAOIPDMFKSPNGF-UHFFFAOYSA-N -1 0 318.281 2.383 10 10 DECERM O=C([O-])[C@@H]1Nc2c(C(=O)N3CCCC3)cccc2[C@H]2C=CC[C@H]21 ZINC000000052891 304154874 /nfs/dbraw/zinc/15/48/74/304154874.db2.gz SLERUHSLMRNVML-AXAPSJFSSA-N -1 0 312.369 2.461 10 10 DECERM CC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(O)cc2)SC1=S ZINC000016904662 182063978 /nfs/dbraw/zinc/06/39/78/182063978.db2.gz KGQUYROMIOIMTP-PAKSIRSJSA-N -1 0 323.395 2.457 10 10 DECERM CC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccncc2)SC1=S ZINC000005891658 286747026 /nfs/dbraw/zinc/74/70/26/286747026.db2.gz ZTTOWVGXKQFKJJ-HZAKCSEPSA-N -1 0 308.384 2.146 10 10 DECERM [O-]c1c(Cl)cccc1CN1CCO[C@@H](Cn2cccn2)C1 ZINC000180128771 526327740 /nfs/dbraw/zinc/32/77/40/526327740.db2.gz RDCUIXPTFCLTCA-CYBMUJFWSA-N -1 0 307.781 2.143 10 10 DECERM Nc1ccc(CC(=O)N2[C@H](C(=O)[O-])C[C@@H]3CCCC[C@@H]32)cc1 ZINC000261844336 225256791 /nfs/dbraw/zinc/25/67/91/225256791.db2.gz CWTKITBCXMYDFG-QEJZJMRPSA-N -1 0 302.374 2.056 10 10 DECERM C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccccc2O)SC1=S ZINC000015034476 401815448 /nfs/dbraw/zinc/81/54/48/401815448.db2.gz DITCXRFKITWEGN-LOBLAWFCSA-N -1 0 309.368 2.067 10 10 DECERM Cc1ccc(S(=O)(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)cc1 ZINC000133760499 684222621 /nfs/dbraw/zinc/22/26/21/684222621.db2.gz GMBQRENLCFHTPC-UHFFFAOYSA-N -1 0 308.315 2.410 10 10 DECERM COc1cc(-c2cc(=O)c3c(O)cc([O-])cc3o2)cc(O)c1O ZINC000014644673 560223573 /nfs/dbraw/zinc/22/35/73/560223573.db2.gz UGPOBASOHYMNAK-UHFFFAOYSA-N -1 0 316.265 2.291 10 10 biogenic,in-vitro DECERM O=C([O-])c1cc(O)ccc1NS(=O)(=O)Cc1ccccc1 ZINC000013463975 683847171 /nfs/dbraw/zinc/84/71/71/683847171.db2.gz REXIFQFHLZMSME-UHFFFAOYSA-N -1 0 307.327 2.032 10 10 DECERM O=[N+]([O-])c1cc(NS(=O)(=O)c2cccc(F)c2)ccc1[O-] ZINC000133758733 684222590 /nfs/dbraw/zinc/22/25/90/684222590.db2.gz BUCCJIBLGCQBQI-UHFFFAOYSA-N -1 0 312.278 2.240 10 10 DECERM O=C([O-])CCCN1C(=O)/C(=C\N2CCCCC2)SC1=S ZINC000011765480 181704106 /nfs/dbraw/zinc/70/41/06/181704106.db2.gz OSDNHPBTGFZZBE-MDZDMXLPSA-N -1 0 314.432 2.039 10 10 DECERM CN1C(=O)/C(=C\c2ccc(OCCC(=O)[O-])cc2)SC1=S ZINC000016905220 182064218 /nfs/dbraw/zinc/06/42/18/182064218.db2.gz KRHCPBHIBRRNOM-DHZHZOJOSA-N -1 0 323.395 2.371 10 10 DECERM CC(=O)c1cc(F)cc(CN2C[C@H]3CCC[N@H+]3C[C@H]2C)c1O ZINC000175672754 402824545 /nfs/dbraw/zinc/82/45/45/402824545.db2.gz YNMUBHRKNHGFAH-IAQYHMDHSA-N -1 0 306.381 2.402 10 10 DECERM Cc1cc(C(=O)N[C@@H](CF)C(=O)[O-])c(C)n1-c1ccccc1 ZINC000262968357 225289086 /nfs/dbraw/zinc/28/90/86/225289086.db2.gz OLRQIIYYUWMFMT-AWEZNQCLSA-N -1 0 304.321 2.247 10 10 DECERM O=C([O-])c1cc(O)ccc1NS(=O)(=O)CC1CCCCC1 ZINC000049043577 637313154 /nfs/dbraw/zinc/31/31/54/637313154.db2.gz JYTXWALDYQVEHM-UHFFFAOYSA-N -1 0 313.375 2.412 10 10 DECERM O=c1c(O)c(Br)c2c[nH][n-]c-2c1Br ZINC000089196379 304844301 /nfs/dbraw/zinc/84/43/01/304844301.db2.gz ULIBSWKGIKWWGN-UHFFFAOYSA-N -1 0 307.929 2.499 10 10 DECERM O=C(NCCc1ccc(O)c(O)c1)c1c([O-])cc(F)cc1F ZINC000122731952 684118373 /nfs/dbraw/zinc/11/83/73/684118373.db2.gz CWWYEARZWXQASK-UHFFFAOYSA-N -1 0 309.268 2.054 10 10 DECERM O=[N+]([O-])c1cc(Cl)cc(CN2CCO[C@H](C(F)F)C2)c1[O-] ZINC000802652813 645539852 /nfs/dbraw/zinc/53/98/52/645539852.db2.gz KFJUTQQIRGOSSJ-JTQLQIEISA-N -1 0 322.695 2.420 10 10 DECERM O=C([O-])CCN1C(=O)/C(=C\c2ccc(O)cc2)SC1=S ZINC000001754547 304052744 /nfs/dbraw/zinc/05/27/44/304052744.db2.gz JRFVMRNBAOSUAF-JXMROGBWSA-N -1 0 309.368 2.068 10 10 DECERM O=C([O-])[C@@H]1Nc2c(C(=O)N3CCCC3)cccc2[C@H]2C=CC[C@@H]21 ZINC000005589298 304154776 /nfs/dbraw/zinc/15/47/76/304154776.db2.gz SLERUHSLMRNVML-PVXIVEMSSA-N -1 0 312.369 2.461 10 10 DECERM COc1ccc(-c2oc3c(O)c([O-])cc(O)c3c(=O)c2O)cc1 ZINC000014645196 401812355 /nfs/dbraw/zinc/81/23/55/401812355.db2.gz JENUDBBUZMVAMW-UHFFFAOYSA-N -1 0 316.265 2.291 10 10 DECERM Nc1ccc(CC(=O)N2[C@H](C(=O)[O-])C[C@H]3CCCC[C@@H]32)cc1 ZINC000261844348 636593378 /nfs/dbraw/zinc/59/33/78/636593378.db2.gz CWTKITBCXMYDFG-SNPRPXQTSA-N -1 0 302.374 2.056 10 10 DECERM O=C1[N-]C(=O)N(C2CCCCC2)C(=O)/C1=C\c1cccc(O)c1 ZINC000000089142 401687959 /nfs/dbraw/zinc/68/79/59/401687959.db2.gz UVSLSWVQZRLISI-UVTDQMKNSA-N -1 0 314.341 2.187 10 10 DECERM CC1(C)CCN(Cc2ccc(F)c(F)c2[O-])CC[S@]1=O ZINC000703437314 1086499710 /nfs/dbraw/zinc/49/97/10/1086499710.db2.gz LGXRRAXLYZIIBV-HXUWFJFHSA-N -1 0 303.374 2.403 10 10 DECERM Cc1ccc(S(=O)(=O)Nc2ccc(O)cc2C(=O)[O-])cc1 ZINC000013463978 625120195 /nfs/dbraw/zinc/12/01/95/625120195.db2.gz YWBPUXMDZYMPBN-UHFFFAOYSA-N -1 0 307.327 2.200 10 10 DECERM CC(=O)c1cc(F)cc(CN2CCN(CC(F)F)CC2)c1O ZINC000079406260 355308126 /nfs/dbraw/zinc/30/81/26/355308126.db2.gz QZHDTOKVWDKNPO-UHFFFAOYSA-N -1 0 316.323 2.117 10 10 DECERM O=C([O-])[C@H]1c2ccccc2C(=O)O[C@@H]1c1ccc(O)c(O)c1 ZINC000033413951 401890896 /nfs/dbraw/zinc/89/08/96/401890896.db2.gz LNPZVQUYHQYIGJ-UONOGXRCSA-N -1 0 300.266 2.178 10 10 DECERM O=C1[N-]C(=O)N(c2cccc(Cl)c2)C(=O)/C1=C\c1ccc[nH]1 ZINC000072192673 624069039 /nfs/dbraw/zinc/06/90/39/624069039.db2.gz UUBZQWQXGGPPIQ-WQLSENKSSA-N -1 0 315.716 2.335 10 10 DECERM O=C1[N-]C(=O)N(c2ccccc2)C(=O)/C1=C\c1ccccc1O ZINC000059399119 646590516 /nfs/dbraw/zinc/59/05/16/646590516.db2.gz KPSKGFCZTAFHBN-RAXLEYEMSA-N -1 0 308.293 2.059 10 10 DECERM O=C1c2cccc(O)c2C(=O)c2c(O)c(CCCCO)ccc21 ZINC000141186276 355889006 /nfs/dbraw/zinc/88/90/06/355889006.db2.gz PFUIJEAXOWPYQK-UHFFFAOYSA-N -1 0 312.321 2.188 10 10 DECERM CN1C(=O)/C(=C\c2ccccc2OCCC(=O)[O-])SC1=S ZINC000016905295 182064262 /nfs/dbraw/zinc/06/42/62/182064262.db2.gz RIIRMWCLVQALQQ-DHZHZOJOSA-N -1 0 323.395 2.371 10 10 DECERM O=c1[nH][n-]c(C(F)(F)F)c1N=Nc1cccc([N+](=O)[O-])c1 ZINC000100235327 193797099 /nfs/dbraw/zinc/79/70/99/193797099.db2.gz HYNAGEZLFXNCHE-YLKVRRTASA-N -1 0 301.184 2.095 10 10 DECERM O=C([O-])[C@H]1c2cc(O)c(O)cc2C(=O)O[C@@H]1c1cccs1 ZINC000033414028 401890810 /nfs/dbraw/zinc/89/08/10/401890810.db2.gz LLHZAZQEASERBV-NWDGAFQWSA-N -1 0 306.295 2.239 10 10 DECERM C[C@@H](Oc1cccc(/C=C2/SC(=S)N(C)C2=O)c1)C(=O)[O-] ZINC000016905249 182064688 /nfs/dbraw/zinc/06/46/88/182064688.db2.gz KUHFKDORVOXJKY-XAPLUZPNSA-N -1 0 323.395 2.370 10 10 DECERM Cc1ccc(/C=C2/C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1 ZINC000006190035 181318235 /nfs/dbraw/zinc/31/82/35/181318235.db2.gz QZAQNPUAIWDXIZ-ZROIWOOFSA-N -1 0 310.309 2.250 10 10 DECERM O=C([O-])[C@@H]1CCCN1Cc1ccc(Br)cc1O ZINC000691412007 976355122 /nfs/dbraw/zinc/35/51/22/976355122.db2.gz BMQGHEGNSUGWDH-JTQLQIEISA-N -1 0 300.152 2.204 10 10 DECERM COc1ccc(-c2cc(=O)c3c(O)c(O)c([O-])c(O)c3o2)cc1 ZINC000014645342 401812485 /nfs/dbraw/zinc/81/24/85/401812485.db2.gz UQSWLRUEVFEAAT-UHFFFAOYSA-N -1 0 316.265 2.291 10 10 DECERM Cc1nnc([C@@H]2CN(Cc3cccc(Cl)c3[O-])CCO2)[nH]1 ZINC000180612741 402621609 /nfs/dbraw/zinc/62/16/09/402621609.db2.gz LYVZKHPFBZQRGR-LBPRGKRZSA-N -1 0 308.769 2.046 10 10 DECERM Nc1ccc(CC(=O)N2[C@@H]3CCCC[C@@H]3C[C@H]2C(=O)[O-])cc1 ZINC000261844357 225256469 /nfs/dbraw/zinc/25/64/69/225256469.db2.gz CWTKITBCXMYDFG-YUELXQCFSA-N -1 0 302.374 2.056 10 10 DECERM Cc1cnn(C[C@H]2CN(Cc3cccc(Cl)c3[O-])CCO2)c1 ZINC000180129995 526265021 /nfs/dbraw/zinc/26/50/21/526265021.db2.gz CAJLPJBITFMBGC-CQSZACIVSA-N -1 0 321.808 2.452 10 10 DECERM CC(C)(C)N1C(=O)[N-]C(=O)/C(=C/c2c[nH]c3ccccc23)C1=O ZINC000005641548 181267514 /nfs/dbraw/zinc/26/75/14/181267514.db2.gz JTBSTMPPMLOUSX-WQLSENKSSA-N -1 0 311.341 2.428 10 10 DECERM CCN1C(=O)/C(=C\c2ccccc2OCC(=O)[O-])SC1=S ZINC000016905267 182064753 /nfs/dbraw/zinc/06/47/53/182064753.db2.gz MLGZPMMALYWBRN-YRNVUSSQSA-N -1 0 323.395 2.371 10 10 DECERM CCc1nnc([C@H]2CN(Cc3cccc(Cl)c3[O-])CCO2)[nH]1 ZINC000183416267 402765153 /nfs/dbraw/zinc/76/51/53/402765153.db2.gz 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