smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C(=O)Oc2ccc(/C=C3\C(=N)N4OC(C)=CC4=NC3=O)cc2)cc1OC ZINC000041078397 523774025 /nfs/dbraw/zinc/77/40/25/523774025.db2.gz SVLQIJVHUBUUKG-UVYYMYQDSA-N 0 0 433.420 3.373 10 10 IGCERN COc1ccc(/C=C2/SC(=S)N(CCC(=O)NCCc3ccc(O)cc3)C2=O)cc1 ZINC000033581803 557414480 /nfs/dbraw/zinc/41/44/80/557414480.db2.gz JCRGJWCZTOFHQK-XMHGGMMESA-N 0 0 442.562 3.351 10 10 IGCERN Cc1cc(/C=C2/C(=N)N3N=C(N4CCOCC4)SC3=NC2=O)c(C)n1Cc1ccccc1 ZINC000041084359 526083963 /nfs/dbraw/zinc/08/39/63/526083963.db2.gz ZEFUECQBWLAFNO-RYEIUNSYSA-N 0 0 448.552 3.062 10 10 IGCERN COc1ccc(N2CCN(C(=O)c3sc(N4CCCC4=O)nc3C(C)C)CC2)cc1 ZINC000065086423 569103285 /nfs/dbraw/zinc/10/32/85/569103285.db2.gz RROXYIDOVGSFDV-UHFFFAOYSA-N 0 0 428.558 3.364 10 10 IGCERN Cc1cccc(C2=NN3C(=NC(=O)/C(=C\c4cccc(OS(C)(=O)=O)c4)C3=N)S2)c1 ZINC000041076690 569526484 /nfs/dbraw/zinc/52/64/84/569526484.db2.gz UHAKJRBKMSZYLH-XGMUFTHNSA-N 0 0 440.506 3.001 10 10 IGCERN Cc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)c(C)n1-c1cccc(C)c1 ZINC000041077682 526084760 /nfs/dbraw/zinc/08/47/60/526084760.db2.gz AUJFOCOSONIOLB-QNMDCZIWSA-N 0 0 441.538 3.024 10 10 IGCERN CCn1c2ccccc2nc(N2CCC[C@H](C(=O)NCc3ccc(N(C)C)cc3)C2)c1=O ZINC000064926741 556506568 /nfs/dbraw/zinc/50/65/68/556506568.db2.gz SYIZJRIQPWDLHS-IBGZPJMESA-N 0 0 433.556 3.015 10 10 IGCERN Cc1ccc(C2=NN3C(=NC(=O)/C(=C\c4ccc(OS(C)(=O)=O)cc4)C3=N)S2)cc1 ZINC000041107984 524235082 /nfs/dbraw/zinc/23/50/82/524235082.db2.gz PFXPOOQLDLOIIN-XGMUFTHNSA-N 0 0 440.506 3.001 10 10 IGCERN CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C\c3ccc(-c4ccc(Cl)cc4)o3)C2=N)S1 ZINC000041077721 525100173 /nfs/dbraw/zinc/10/01/73/525100173.db2.gz BZKAUGGKAQRZAM-GHZHVEGCSA-N 0 0 434.886 3.221 10 10 IGCERN Cc1c(CC(=O)OCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1 ZINC000073223544 563170859 /nfs/dbraw/zinc/17/08/59/563170859.db2.gz HRKLCKHDRKSKQL-UHFFFAOYSA-N 0 0 427.522 3.324 10 10 IGCERN CN(C[C@H](O)c1ccc(O)cc1)C(=O)CCCN1C(=O)/C(=C\c2ccco2)SC1=S ZINC000028296923 569409641 /nfs/dbraw/zinc/40/96/41/569409641.db2.gz BGMMUFIIMTWGHD-BOFQVRIASA-N 0 0 446.550 3.159 10 10 IGCERN Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3/C(=N)N4N=CSC4=NC3=O)cc2)cc1 ZINC000041076649 569526501 /nfs/dbraw/zinc/52/65/01/569526501.db2.gz JPUVWKRJSOLAQR-DJAVUMKTSA-N 0 0 426.479 3.012 10 10 IGCERN CCN(CC)c1ccc(/C=C2/C(=N)N3N=C(S(=O)(=O)CC(C)C)SC3=NC2=O)cc1 ZINC000041085300 520880378 /nfs/dbraw/zinc/88/03/78/520880378.db2.gz GNELYECONPMJSE-XGMUFTHNSA-N 0 0 447.586 3.180 10 10 IGCERN Cc1nc2[nH]c(NCc3cc(Br)ccc3O)nn2c(=O)c1Cc1ccccc1 ZINC000015669030 568801790 /nfs/dbraw/zinc/80/17/90/568801790.db2.gz OVYFUUVSDNBWPK-UHFFFAOYSA-N 0 0 440.301 3.397 10 10 IGCERN Cc1ccc(Sc2ccc(/C=C3/C(=N)N4N=C(S(C)(=O)=O)SC4=NC3=O)o2)cc1 ZINC000041077725 525670656 /nfs/dbraw/zinc/67/06/56/525670656.db2.gz RCUUNWQXVULBBH-CXHQGSNTSA-N 0 0 446.535 3.360 10 10 IGCERN COC(=O)CC1=NN(c2ccc(F)cc2)C(=O)C1=C(C)Nc1ccc(Cn2cnnc2)cc1 ZINC000019647052 556840738 /nfs/dbraw/zinc/84/07/38/556840738.db2.gz JVKZIPKAZMPWDT-PXLXIMEGSA-N 0 0 448.458 3.117 10 10 IGCERN CCOC(=O)[C@H](O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(OC)cc2)c1C ZINC000040953624 563114273 /nfs/dbraw/zinc/11/42/73/563114273.db2.gz SYMLRSRHBJWTTH-JOCHJYFZSA-N 0 0 443.521 3.461 10 10 IGCERN COc1ccc(N2CCN(C(=O)c3cc(-n4cnnc4)ccc3Br)CC2)cc1 ZINC000035684177 524418429 /nfs/dbraw/zinc/41/84/29/524418429.db2.gz ZDSOKUAMMIVGBQ-UHFFFAOYSA-N 0 0 442.317 3.001 10 10 IGCERN CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(-c4ccc(Cl)cc4)o3)C(=N)N21 ZINC000041077898 525099246 /nfs/dbraw/zinc/09/92/46/525099246.db2.gz JMEYNVNFIVZOQM-GHZHVEGCSA-N 0 0 434.886 3.221 10 10 IGCERN Cc1cc(/C=C2/C(=N)N3N=C(N4CCOCC4)SC3=NC2=O)c(C)n1-c1ccccc1C ZINC000041084347 526084798 /nfs/dbraw/zinc/08/47/98/526084798.db2.gz DIDJOGIVGOVQSO-PCHQCWAOSA-N 0 0 448.552 3.311 10 10 IGCERN O=C(CCc1nnc(CCCc2ccccc2)o1)NCc1ccc(N2CCOCC2)cc1 ZINC000012449143 526664508 /nfs/dbraw/zinc/66/45/08/526664508.db2.gz HFMNDRJVHQNMCS-UHFFFAOYSA-N 0 0 434.540 3.331 10 10 IGCERN CCn1c2ccccc2nc(N2CCC[C@@H](C(=O)NCc3ccc(N(C)C)cc3)C2)c1=O ZINC000064926743 556506422 /nfs/dbraw/zinc/50/64/22/556506422.db2.gz SYIZJRIQPWDLHS-LJQANCHMSA-N 0 0 433.556 3.015 10 10 IGCERN O=C(NCCc1c[nH]c2ccccc12)C1=C2CCCN2c2ccc(F)cc2S1(=O)=O ZINC000097087398 556983281 /nfs/dbraw/zinc/98/32/81/556983281.db2.gz JMMGOIONLYPNIB-UHFFFAOYSA-N 0 0 425.485 3.265 10 10 IGCERN COc1ccc(/C=C2/SC(=S)N(CC(=O)NCCc3ccccc3)C2=O)cc1OC ZINC000027530646 569265432 /nfs/dbraw/zinc/26/54/32/569265432.db2.gz WFGSVUKZLQRCRJ-CPNJWEJPSA-N 0 0 442.562 3.264 10 10 IGCERN COc1cc(/C=C2/C(=N)N3N=C(Cc4cccs4)SC3=NC2=O)cc(OC)c1O ZINC000041108429 521943296 /nfs/dbraw/zinc/94/32/96/521943296.db2.gz GCJNXWMKCQQZGR-IXXVHFPFSA-N 0 0 428.495 3.333 10 10 IGCERN O=C(CCN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S)N[C@H](CO)Cc1ccccc1 ZINC000033539075 557408790 /nfs/dbraw/zinc/40/87/90/557408790.db2.gz BKXBETLCHYVZNX-DYGKOUCMSA-N 0 0 444.553 3.137 10 10 IGCERN COc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3cccc4nonc43)C2=O)cc1 ZINC000033581813 557414555 /nfs/dbraw/zinc/41/45/55/557414555.db2.gz RKHPCYPFGAIOHX-LFIBNONCSA-N 0 0 440.506 3.461 10 10 IGCERN COc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)c(OC)c1 ZINC000033616345 563084609 /nfs/dbraw/zinc/08/46/09/563084609.db2.gz NDIZSXKXYRQMAU-CXUHLZMHSA-N 0 0 445.478 3.158 10 10 IGCERN COc1ccc(/C=C2/SC(=S)N(NC(=O)c3cccc([N+](=O)[O-])c3)C2=O)c(OC)c1 ZINC000033890901 563084966 /nfs/dbraw/zinc/08/49/66/563084966.db2.gz OGBKYEDVYVRSPC-CXUHLZMHSA-N 0 0 445.478 3.158 10 10 IGCERN N=C1/C(=C/c2ccc(OS(=O)(=O)c3ccccc3)c(Cl)c2)C(=O)N=C2SC=NN21 ZINC000033457655 557399333 /nfs/dbraw/zinc/39/93/33/557399333.db2.gz DYBPRBQBEIIFEW-TUQWILOLSA-N 0 0 446.897 3.357 10 10 IGCERN CCOC(=O)[C@@H](O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(OC)cc2)c1C ZINC000040953626 563114286 /nfs/dbraw/zinc/11/42/86/563114286.db2.gz SYMLRSRHBJWTTH-QFIPXVFZSA-N 0 0 443.521 3.461 10 10 IGCERN Cc1cc(/C=C2/C(=N)N3N=C(N4CCOCC4)SC3=NC2=O)c(C)n1-c1ccc(C)cc1 ZINC000041084405 526084876 /nfs/dbraw/zinc/08/48/76/526084876.db2.gz UCYUVHBUMDADAS-RYEIUNSYSA-N 0 0 448.552 3.311 10 10 IGCERN COc1ccc(/C=C2/C(=N)N3N=C(c4cccs4)SC3=NC2=O)c(OC)c1OC ZINC000015229717 556979640 /nfs/dbraw/zinc/97/96/40/556979640.db2.gz LTWMNGSRJYGPJC-COFMHPSRSA-N 0 0 428.495 3.441 10 10 IGCERN CN(C)c1ccc(/C=C2\NC(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C2=O)cc1 ZINC000043013952 563116727 /nfs/dbraw/zinc/11/67/27/563116727.db2.gz OLJNHCLEENWKKO-BOPFTXTBSA-N 0 0 432.402 3.303 10 10 IGCERN COc1cccc(C(=O)Oc2ccc(/C=C3\C(=N)N4OC(C)=CC4=NC3=O)cc2OC)c1 ZINC000041078421 525841047 /nfs/dbraw/zinc/84/10/47/525841047.db2.gz SCFLLNDKAUVXKY-LMMXRSGHSA-N 0 0 433.420 3.373 10 10 IGCERN CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C\c3ccc(SCc4ccccc4)o3)C2=N)S1 ZINC000041077726 525099439 /nfs/dbraw/zinc/09/94/39/525099439.db2.gz WWKYDZBCZRPIDF-CXHQGSNTSA-N 0 0 446.535 3.193 10 10 IGCERN O=C(CN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)N[C@H](CO)Cc1ccccc1 ZINC000033544030 557410157 /nfs/dbraw/zinc/41/01/57/557410157.db2.gz OGGADJMKDNAVSK-GYKGCMEESA-N 0 0 446.981 3.261 10 10 IGCERN O=C(CCN1C(=O)/C(=C\c2ccccc2)SC1=S)NCCc1ccc(O)c(O)c1 ZINC000028296890 569409682 /nfs/dbraw/zinc/40/96/82/569409682.db2.gz NRLOYBVXWMPBAE-QGOAFFKASA-N 0 0 428.535 3.048 10 10 IGCERN COc1ccc(/C=C2/SC(=S)N(CCC(=O)N3CCCC[C@H]3CCO)C2=O)cc1 ZINC000033542248 557409533 /nfs/dbraw/zinc/40/95/33/557409533.db2.gz AHWZLPBTGLQRRB-KXGFGANYSA-N 0 0 434.583 3.050 10 10 IGCERN O=C(CCN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S)N[C@@H](CO)Cc1ccccc1 ZINC000033539074 518198326 /nfs/dbraw/zinc/19/83/26/518198326.db2.gz BKXBETLCHYVZNX-UIMCMNAESA-N 0 0 444.553 3.137 10 10 IGCERN CN(C)c1ccc(/C=C2/C(=N)N3N=C(N4CCCC4)SC3=NC2=O)cc1Br ZINC000041084953 522132327 /nfs/dbraw/zinc/13/23/27/522132327.db2.gz GKKLPGWNLWGFAV-HBDSZSESSA-N 0 0 447.362 3.188 10 10 IGCERN CN(C[C@H](O)c1ccc(O)cc1)C(=O)CCN1C(=O)/C(=C\c2ccccc2)SC1=S ZINC000028296888 569409610 /nfs/dbraw/zinc/40/96/10/569409610.db2.gz VKVDZUQFFITHON-DYGKOUCMSA-N 0 0 442.562 3.176 10 10 IGCERN CN(CCc1ccc(O)c(O)c1)C(=O)CN1C(=O)/C(=C\c2cccs2)SC1=S ZINC000028296898 569409660 /nfs/dbraw/zinc/40/96/60/569409660.db2.gz HHHRFOUNAHJAQA-MHWRWJLKSA-N 0 0 434.564 3.062 10 10 IGCERN COc1cc(N2CCCC2)ccc1/C=C1\NC(=O)N(CC(=O)Nc2cccc(C)c2)C1=O ZINC000035176043 522633460 /nfs/dbraw/zinc/63/34/60/522633460.db2.gz SQRRMSLYVCDLPZ-MOSHPQCFSA-N 0 0 434.496 3.135 10 10 IGCERN Cc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)c(C)n1-c1ccc(C)cc1 ZINC000041077680 526085276 /nfs/dbraw/zinc/08/52/76/526085276.db2.gz SBSOQTMAFMWASL-QNMDCZIWSA-N 0 0 441.538 3.024 10 10 IGCERN COc1ccc(/C=C2/SC(=S)N(CCC(=O)N3CCCC[C@@H]3CCO)C2=O)cc1 ZINC000033542247 523414451 /nfs/dbraw/zinc/41/44/51/523414451.db2.gz AHWZLPBTGLQRRB-WDMNMGCXSA-N 0 0 434.583 3.050 10 10 IGCERN CN(Cc1cc(=O)[nH]c2ccccc12)C(=O)CN1C(=O)/C(=C\c2ccccc2)SC1=S ZINC000033539410 557409305 /nfs/dbraw/zinc/40/93/05/557409305.db2.gz VSHAXDGQWXAVKD-YBFXNURJSA-N 0 0 449.557 3.388 10 10 IGCERN Cn1c(=O)c2c(nc3c(c2-c2cccc(Br)c2)C(=O)c2ccccc2-3)n(C)c1=O ZINC000032655401 563084310 /nfs/dbraw/zinc/08/43/10/563084310.db2.gz FQPMOLJWAJTOBD-UHFFFAOYSA-N 0 0 448.276 3.273 10 10 IGCERN Cc1[nH]c2ccccc2c1/C=C1/C(=N)N2N=C(S(=O)(=O)CC(C)C)SC2=NC1=O ZINC000041085254 525431667 /nfs/dbraw/zinc/43/16/67/525431667.db2.gz VFHYBKANEOYAEQ-CLFJUMGRSA-N 0 0 429.527 3.124 10 10 IGCERN O=C(CN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)NCCc1ccc(O)c(O)c1 ZINC000033545917 526706137 /nfs/dbraw/zinc/70/61/37/526706137.db2.gz ZJWYBMBJZCUASF-LICLKQGHSA-N 0 0 448.953 3.311 10 10 IGCERN CC(C)CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C\c3cccc4ccccc34)C2=N)S1 ZINC000041085290 519766652 /nfs/dbraw/zinc/76/66/52/519766652.db2.gz WNKLWQXKECVYLG-QNMDCZIWSA-N 0 0 426.523 3.487 10 10 IGCERN COc1ccc(C(=O)Oc2ccc(/C=C3\C(=N)N4OC(C)=CC4=NC3=O)cc2OC)cc1 ZINC000041078428 523773784 /nfs/dbraw/zinc/77/37/84/523773784.db2.gz VICBMMLAZIFXEI-UVYYMYQDSA-N 0 0 433.420 3.373 10 10 IGCERN Cc1ccccc1C1=NN2C(=NC(=O)/C(=C\c3cccc(OS(C)(=O)=O)c3)C2=N)S1 ZINC000041108092 525085942 /nfs/dbraw/zinc/08/59/42/525085942.db2.gz MRXQGSFXUNCTDK-XGMUFTHNSA-N 0 0 440.506 3.001 10 10 IGCERN Cc1cc(/C=C2/C(=N)N3N=C(N4CCOCC4)SC3=NC2=O)c(C)n1-c1cccc(C)c1 ZINC000041084369 526085216 /nfs/dbraw/zinc/08/52/16/526085216.db2.gz OTZCNARCZFACQY-RYEIUNSYSA-N 0 0 448.552 3.311 10 10 IGCERN N=C1/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)N=C2SC(N3CCOCC3)=NN21 ZINC000041084521 526837713 /nfs/dbraw/zinc/83/77/13/526837713.db2.gz VLMDKIJKDPVSDO-FBIWUZAXSA-N 0 0 447.520 3.174 10 10 IGCERN CCc1ccc(N2NC(=O)/C(=C/c3ccc(OCC(=O)N4CCCCC4)cc3)C2=O)cc1 ZINC000016161657 556586357 /nfs/dbraw/zinc/58/63/57/556586357.db2.gz JUUJGGLBZRYJEL-JWGURIENSA-N 0 0 433.508 3.102 10 10 IGCERN COc1ccc(N2CCN(c3ncc4c(n3)CCN(C(=O)OC(C)(C)C)C4)CC2)cc1 ZINC000009407458 536701407 /nfs/dbraw/zinc/70/14/07/536701407.db2.gz NBDHPSCAECNBSW-UHFFFAOYSA-N 0 0 425.533 3.105 10 10 IGCERN CNC(=C1C(=O)N(c2ccccc2Cl)N=C1CC(=O)OC)c1cccc(N(C)C)c1 ZINC000215771000 557136237 /nfs/dbraw/zinc/13/62/37/557136237.db2.gz 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