smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)N[C@]21C(=O)Nc2ccc(Cl)cc21 ZINC000016022223 556114799 /nfs/dbraw/zinc/11/47/99/556114799.db2.gz RGGHTDNUGBUOLN-KCZAQHBKSA-N 0 1 469.925 2.513 40 10 JFCBMN O=C(Nc1nnc(S(=O)(=O)NCc2ccc(N3CCOCC3)cc2)s1)c1ccccc1Cl ZINC000224925271 569963580 /nfs/dbraw/zinc/96/35/80/569963580.db2.gz BGJQVYNVHOCBBW-UHFFFAOYSA-N 0 1 493.998 2.759 40 10 JFCBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCc1cccc([N+](=O)[O-])c1 ZINC000408797181 570044608 /nfs/dbraw/zinc/04/46/08/570044608.db2.gz BPGBRLSDGXJDMV-UHFFFAOYSA-N 0 1 476.239 2.694 40 10 JFCBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCc1ccc(C)cc1 ZINC000408805299 570047228 /nfs/dbraw/zinc/04/72/28/570047228.db2.gz FYOYBNSSVWCGFU-UHFFFAOYSA-N 0 1 492.269 2.937 40 10 JFCBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1Cc1cccc(F)c1 ZINC000408882600 570063337 /nfs/dbraw/zinc/06/33/37/570063337.db2.gz ROOVRLCCNSAVFG-UHFFFAOYSA-N 0 1 480.233 2.779 40 10 JFCBMN NC(=O)COc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1 ZINC000408904977 570070401 /nfs/dbraw/zinc/07/04/01/570070401.db2.gz RJEHOABTLADYJF-XYOKQWHBSA-N 0 1 450.303 2.689 40 10 JFCBMN O=C(Cn1cc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)c2ccccc21)NC[C@H]1CCCO1 ZINC000409146487 570147168 /nfs/dbraw/zinc/14/71/68/570147168.db2.gz SDLYEDIWDOIXIB-CCULFSDZSA-N 0 1 486.528 2.599 40 10 JFCBMN O=C(Cn1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c2ccccc21)NC1CCCC1 ZINC000409149953 570148789 /nfs/dbraw/zinc/14/87/89/570148789.db2.gz WLRXBQUGNYFCAV-UDWIEESQSA-N 0 1 460.490 2.955 40 10 JFCBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000408554095 570196113 /nfs/dbraw/zinc/19/61/13/570196113.db2.gz ZBDXCZBUEQNOAR-UHFFFAOYSA-N 0 1 464.261 2.769 40 10 JFCBMN CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)C([O-])=C[N+]#N ZINC000013544603 555489798 /nfs/dbraw/zinc/48/97/98/555489798.db2.gz IIPZPLSBQVJCBO-BVSLBCMMSA-N 0 1 487.601 2.623 40 10 JFCBMN CC[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)N[C@]21C(=O)Nc2c1cccc2Cl ZINC000016021999 556114328 /nfs/dbraw/zinc/11/43/28/556114328.db2.gz GYANDCQRFGDFAY-JKKXWQLISA-N 0 1 469.925 2.513 40 10 JFCBMN COc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(I)c1OC ZINC000408692206 570015274 /nfs/dbraw/zinc/01/52/74/570015274.db2.gz HAOFEIKYEXZUEH-KPKJPENVSA-N 0 1 470.263 2.713 40 10 JFCBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1Cc1ccccc1F ZINC000408879807 570062501 /nfs/dbraw/zinc/06/25/01/570062501.db2.gz GVCRQLAXQPLVDK-UHFFFAOYSA-N 0 1 480.233 2.779 40 10 JFCBMN O=C1NC(=O)C(=Cc2ccc(OS(=O)(=O)c3ccc(Cl)cc3)c(Br)c2)C(=O)N1 ZINC000409069889 570117834 /nfs/dbraw/zinc/11/78/34/570117834.db2.gz YHNYDSVBZPDHHY-UHFFFAOYSA-N 0 1 485.699 2.620 40 10 JFCBMN COc1ccc(N2C(=O)/C(=C/c3c(OC)cc(OC)cc3OC)C(=O)NC2=S)c(OC)c1 ZINC000409103673 570129360 /nfs/dbraw/zinc/12/93/60/570129360.db2.gz 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COc1ccc(N2C(=O)/C(=C/c3ccc(I)o3)C(=O)NC2=S)c(OC)c1 ZINC000059595793 569607100 /nfs/dbraw/zinc/60/71/00/569607100.db2.gz IZDHEKBBMKFBJD-YRNVUSSQSA-N 0 1 484.271 2.733 40 10 JFCBMN CCOC(=O)COc1c(Br)cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1OC ZINC000408692664 570015682 /nfs/dbraw/zinc/01/56/82/570015682.db2.gz RUULAYNWGJIUMG-RIYZIHGNSA-N 0 1 495.326 2.804 40 10 JFCBMN CCCn1c2ccc(S(=O)(=O)NCc3ccc(N4CCN(C)CC4)cc3)cc2sc1=O ZINC000225734909 570018629 /nfs/dbraw/zinc/01/86/29/570018629.db2.gz QLLUBAKHKFVSEN-UHFFFAOYSA-N 0 1 460.625 2.703 40 10 JFCBMN Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000408963844 570086917 /nfs/dbraw/zinc/08/69/17/570086917.db2.gz ALZSQTGZRBECHF-LDADJPATSA-N 0 1 498.561 2.712 40 10 JFCBMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCC(=O)Nc1cccc(C)c1 ZINC000409049521 570109456 /nfs/dbraw/zinc/10/94/56/570109456.db2.gz WBISSPFXRXDWJH-UHFFFAOYSA-N 0 1 457.870 2.814 40 10 JFCBMN COCCCNC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(C3CCCCC3)C2=O)c2ccccc21 ZINC000409145611 570146754 /nfs/dbraw/zinc/14/67/54/570146754.db2.gz OPJPYZGGLOLQLV-XSFVSMFZSA-N 0 1 466.538 2.589 40 10 JFCBMN COc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=S)N(c2ccc(C)cc2C)C1=O ZINC000409243930 570183202 /nfs/dbraw/zinc/18/32/02/570183202.db2.gz ZCZGDWLZFAOSJK-CPNJWEJPSA-N 0 1 451.548 2.980 40 10 JFCBMN Cc1ccc(NC(=O)COc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2Br)cc1C ZINC000409259926 570187356 /nfs/dbraw/zinc/18/73/56/570187356.db2.gz HWBXDJMDWYKIKB-UHFFFAOYSA-N 0 1 472.295 2.833 40 10 JFCBMN CCN(CC)c1cc2[nH]c(=O)[nH]c2cc1NC=C1C(=O)NC(=O)N(CCc2ccccc2)C1=O ZINC000408535088 570189753 /nfs/dbraw/zinc/18/97/53/570189753.db2.gz XNMZBTYIWYZGFJ-JQIJEIRASA-N 0 1 462.510 2.732 40 10 JFCBMN CC[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)N[C@@]21C(=O)Nc2c1cccc2Cl ZINC000035374990 522106758 /nfs/dbraw/zinc/10/67/58/522106758.db2.gz GYANDCQRFGDFAY-OCLWDWTOSA-N 0 1 469.925 2.513 40 10 JFCBMN O=C(c1ccccc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 ZINC000013582176 555520237 /nfs/dbraw/zinc/52/02/37/555520237.db2.gz PFAOMWPETRJAOF-UHFFFAOYSA-N 0 1 455.879 2.902 40 10 JFCBMN CN1CCN(c2ccc(CNC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)cc2)CC1 ZINC000225555356 570005386 /nfs/dbraw/zinc/00/53/86/570005386.db2.gz YJRZOYRSURHERB-HXUWFJFHSA-N 0 1 491.057 2.809 40 10 JFCBMN Cc1ccc(S(=O)(=O)Oc2c(Cl)cc(C=C3C(=O)NC(=O)NC3=O)cc2Cl)cc1 ZINC000408891962 570065924 /nfs/dbraw/zinc/06/59/24/570065924.db2.gz WKLOIIXWRBSRMD-UHFFFAOYSA-N 0 1 455.275 2.819 40 10 JFCBMN O=C(Cn1cc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)c2ccccc21)NC[C@@H]1CCCO1 ZINC000409146482 570147138 /nfs/dbraw/zinc/14/71/38/570147138.db2.gz SDLYEDIWDOIXIB-BOURKTIISA-N 0 1 486.528 2.599 40 10 JFCBMN Cc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccc4c(c3)OCO4)C2=O)c(C)n1C[C@H]1CCCO1 ZINC000409197565 570164029 /nfs/dbraw/zinc/16/40/29/570164029.db2.gz IUAYKTUUTVSKPQ-HRYJJRBTSA-N 0 1 451.479 2.675 40 10 JFCBMN O=C(COc1ccc(Br)cc1C=C1C(=O)NC(=O)NC1=O)Nc1ccc(Cl)cc1 ZINC000409217910 570173324 /nfs/dbraw/zinc/17/33/24/570173324.db2.gz FRXQFAOSLOKIAJ-UHFFFAOYSA-N 0 1 478.686 2.869 40 10 JFCBMN COc1ccccc1N1C(=O)/C(=C\c2ccc(O)c(I)c2)C(=O)NC1=S ZINC000009323535 555096806 /nfs/dbraw/zinc/09/68/06/555096806.db2.gz KFECWJSLGKEMSV-FLIBITNWSA-N 0 1 480.283 2.837 40 10 JFCBMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000059536325 569606630 /nfs/dbraw/zinc/60/66/30/569606630.db2.gz DEFDALGSBSZYSQ-UHFFFAOYSA-N 0 1 464.883 2.564 40 10 JFCBMN COC(=O)[C@@H](C)Oc1c(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Br)cc1OC ZINC000033562090 569627903 /nfs/dbraw/zinc/62/79/03/569627903.db2.gz CNJCHORFISOBKJ-YUSFRKCESA-N 0 1 475.295 2.859 40 10 JFCBMN COc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)ccc1OCC(=O)Nc1ccccc1 ZINC000107632394 569856802 /nfs/dbraw/zinc/85/68/02/569856802.db2.gz UGAYBODKIJZBHT-XDHOZWIPSA-N 0 1 475.457 2.968 40 10 JFCBMN CCOc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(Cl)c1OCC(=O)OC ZINC000408692078 570015317 /nfs/dbraw/zinc/01/53/17/570015317.db2.gz CWYUJYMUMZSMEN-RIYZIHGNSA-N 0 1 450.875 2.695 40 10 JFCBMN CCOc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)ccc1OCC(=O)OC ZINC000408917323 570075799 /nfs/dbraw/zinc/07/57/99/570075799.db2.gz RCVWGKXGXJHOHK-YBEGLDIGSA-N 0 1 458.467 2.608 40 10 JFCBMN COc1ccc(N2C(=O)/C(=C/c3ccc(O)c(I)c3)C(=O)NC2=S)cc1 ZINC000408964932 570087082 /nfs/dbraw/zinc/08/70/82/570087082.db2.gz UDEPHUBCHXBPMG-MDWZMJQESA-N 0 1 480.283 2.837 40 10 JFCBMN COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(F)c3)C2=O)cc(I)c1O ZINC000409017586 570101834 /nfs/dbraw/zinc/10/18/34/570101834.db2.gz FRKGFCXCQOCNMD-LFYBBSHMSA-N 0 1 498.273 2.976 40 10 JFCBMN Cc1cccc(NC(=O)COc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2Br)c1 ZINC000409045662 570108620 /nfs/dbraw/zinc/10/86/20/570108620.db2.gz GVDGPWSKZJSFOO-UHFFFAOYSA-N 0 1 458.268 2.524 40 10 JFCBMN COc1ccc(N2CCCCC2)cc1C(=O)N1CCC[C@@H](Cc2[nH]ncc2S(C)(=O)=O)C1 ZINC000257256506 570125037 /nfs/dbraw/zinc/12/50/37/570125037.db2.gz KLTBLIOGHIRJMH-KRWDZBQOSA-N 0 1 460.600 2.907 40 10 JFCBMN CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3cccs3)C2=O)ccc1OCC(N)=O ZINC000409199681 570164810 /nfs/dbraw/zinc/16/48/10/570164810.db2.gz CPRYEULHUJQCIO-DHDCSXOGSA-N 0 1 463.562 2.557 40 10 JFCBMN COc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=S)N(c2cc(C)cc(C)c2)C1=O ZINC000409221296 570174565 /nfs/dbraw/zinc/17/45/65/570174565.db2.gz ODSJERINISTVRK-DEDYPNTBSA-N 0 1 451.548 2.980 40 10 JFCBMN CCOc1cccc(N2C(=O)/C(=C/c3ccc(N4CCOCC4)cc3OC)C(=O)NC2=S)c1 ZINC000409241727 570182202 /nfs/dbraw/zinc/18/22/02/570182202.db2.gz UGIUBKSPYWODDA-DEDYPNTBSA-N 0 1 467.547 2.762 40 10 JFCBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCC(=O)Nc1cc(C)ccc1C ZINC000409258589 570187291 /nfs/dbraw/zinc/18/72/91/570187291.db2.gz YEBUGNZBNRXLGJ-UHFFFAOYSA-N 0 1 457.870 2.732 40 10 JFCBMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCC(=O)Nc1ccccc1C ZINC000409272684 570189423 /nfs/dbraw/zinc/18/94/23/570189423.db2.gz RPDFTUGZINRBGN-UHFFFAOYSA-N 0 1 457.870 2.814 40 10 JFCBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 ZINC000408542332 570191877 /nfs/dbraw/zinc/19/18/77/570191877.db2.gz KTMHWGOXLUZTIZ-UHFFFAOYSA-N 0 1 463.490 2.650 40 10 JFCBMN COC(=O)[C@H](C)Oc1c(Br)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OC ZINC000033793865 569635354 /nfs/dbraw/zinc/63/53/54/569635354.db2.gz NRZYJQJYTCPMTE-ZENNRRHLSA-N 0 1 475.295 2.859 40 10 JFCBMN CC(=O)C(=NNc1ccc(S(=O)(=O)N[C@H]2ON[C@@H](C)[C@H]2C)cc1)C(=O)Nc1ccccc1C ZINC000104124110 569841504 /nfs/dbraw/zinc/84/15/04/569841504.db2.gz GKBYXCGXMKHTMF-KILCFTQOSA-N 0 1 473.555 2.839 40 10 JFCBMN CC(=O)C(=NNc1ccc(S(=O)(=O)N[C@H]2ON[C@@H](C)[C@H]2C)cc1)C(=O)Nc1ccccc1C ZINC000104124125 569841509 /nfs/dbraw/zinc/84/15/09/569841509.db2.gz GKBYXCGXMKHTMF-KGTUGGSNSA-N 0 1 473.555 2.839 40 10 JFCBMN COc1cc(I)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)c1O ZINC000408844423 570054223 /nfs/dbraw/zinc/05/42/23/570054223.db2.gz INMVHZLIUKXKFS-YRNVUSSQSA-N 0 1 498.273 2.976 40 10 JFCBMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OC(=O)c1ccccc1 ZINC000408893293 570066484 /nfs/dbraw/zinc/06/64/84/570066484.db2.gz DPBOOTVEKVALRY-UHFFFAOYSA-N 0 1 459.252 2.816 40 10 JFCBMN 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