smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1CCC2(CC1)C(=O)N[C@@]1(C=C[C@@H](C)CC1)[C@]2(O)C#Cc1ccccc1 ZINC000004983831 203828546 /nfs/dbraw/zinc/82/85/46/203828546.db2.gz VNPKXGXTANPGCD-IMCFOKCOSA-N 0 0 363.501 3.820 40 30 FHEBRN CC(=O)OC/C=C1\CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C ZINC000001666729 204016269 /nfs/dbraw/zinc/01/62/69/204016269.db2.gz SUFJHQFIKDZJAJ-OYSJCRFSSA-N 0 0 372.505 3.979 40 30 FHEBRN Cc1c(C#N)c2nc3ccccc3n2c(O)c1C=C1C(=O)CC(C)(C)CC1=O ZINC000003098601 204078709 /nfs/dbraw/zinc/07/87/09/204078709.db2.gz WCAYOWSCDGENKI-UHFFFAOYSA-N 0 0 373.412 3.715 40 30 FHEBRN N#CC1(C#N)[C@@H](c2ccco2)[C@@H](C(=O)C2CC2)N2c3ccccc3C=C[C@H]21 ZINC000003878650 204112692 /nfs/dbraw/zinc/11/26/92/204112692.db2.gz IBMRZRRRACSWAL-UFYCRDLUSA-N 0 0 355.397 3.660 40 30 FHEBRN CCc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(C(=O)OC)cc3)S2)cc1 ZINC000005376872 204206109 /nfs/dbraw/zinc/20/61/09/204206109.db2.gz WYPAZWWHYAGHNR-ATVHPVEESA-N 0 0 366.442 3.927 40 30 FHEBRN O=C1N/C(=N\c2ccccc2)S/C1=C/c1c2c(ccc1Cl)OCO2 ZINC000005600668 204217029 /nfs/dbraw/zinc/21/70/29/204217029.db2.gz UVWUXGJDHPNDQF-RIYZIHGNSA-N 0 0 358.806 3.960 40 30 FHEBRN Nc1nc(N)c(/N=C\C=C/c2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)n1 ZINC000004877154 204172130 /nfs/dbraw/zinc/17/21/30/204172130.db2.gz VSLWSTSTUSVHGC-ZDFASGQISA-N 0 0 360.377 3.632 40 30 FHEBRN C(=N\N1CCN(/N=C\c2c[nH]c3ccccc23)CC1)\c1c[nH]c2ccccc12 ZINC000004990761 204183353 /nfs/dbraw/zinc/18/33/53/204183353.db2.gz VWTPHODQPDVOBG-YXHOTNNGSA-N 0 0 370.460 3.635 40 30 FHEBRN CCOC(=O)C(=Cn1c2ccccc2[nH]c1=S)C(=O)c1ccccc1 ZINC000005734039 204222823 /nfs/dbraw/zinc/22/28/23/204222823.db2.gz PLJNLLYOTQEQHN-OWBHPGMISA-N 0 0 352.415 3.986 40 30 FHEBRN Fc1ccc(N=NCCc2nnnn2-c2ccc(Cl)c(Cl)c2)cc1 ZINC000005944836 204232193 /nfs/dbraw/zinc/23/21/93/204232193.db2.gz JDSHCSGBPRWRTB-UFWORHAWSA-N 0 0 365.199 3.749 40 30 FHEBRN NC(=S)Nc1ccc(/N=C/c2cc(Br)ccc2O)cc1 ZINC000006276589 204243750 /nfs/dbraw/zinc/24/37/50/204243750.db2.gz AGHKWIJKZLTWQW-CAOOACKPSA-N 0 0 350.241 3.561 40 30 FHEBRN COc1ccc(CN=Nc2ncnc3sc(C)c(C)c32)c(OC)c1OC ZINC000006685257 204261065 /nfs/dbraw/zinc/26/10/65/204261065.db2.gz MMSMAUDPFVYYCC-ODCIPOBUSA-N 0 0 372.450 3.780 40 30 FHEBRN CCOc1ccccc1/N=C1/NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S1 ZINC000006870648 204277897 /nfs/dbraw/zinc/27/78/97/204277897.db2.gz RGQUBMBGMHAZDW-WJDWOHSUSA-N 0 0 369.402 3.885 40 30 FHEBRN C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1ccc(CC#N)cc1 ZINC000008126280 204317928 /nfs/dbraw/zinc/31/79/28/204317928.db2.gz AVBMFMJNKVYFRG-LBPRGKRZSA-N 0 0 359.223 3.921 40 30 FHEBRN CC(=O)Oc1cccc(/C=C/C(=O)/C=C\c2cccc(OC(C)=O)c2)c1 ZINC000008616978 204337256 /nfs/dbraw/zinc/33/72/56/204337256.db2.gz OJPWFWOOPYXQFI-DSOJMZEYSA-N 0 0 350.370 3.833 40 30 FHEBRN Cc1cccc2c1NC(=O)C2=NNC(=Nc1ccccc1)c1ccccn1 ZINC000012463016 204466255 /nfs/dbraw/zinc/46/62/55/204466255.db2.gz KRVLPKCKQIYLRG-UHFFFAOYSA-N 0 0 355.401 3.605 40 30 FHEBRN C=CCN1C(=O)/C(=C/c2cccs2)S/C1=N\c1nnc(CC)s1 ZINC000016769999 204641788 /nfs/dbraw/zinc/64/17/88/204641788.db2.gz ITESGHRJDJVMDV-XGXQHEPRSA-N 0 0 362.505 3.952 40 30 FHEBRN C=CCOc1c(Cl)cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1OC ZINC000038193623 204836077 /nfs/dbraw/zinc/83/60/77/204836077.db2.gz RJRAIONHHMIVNN-OCKHKDLRSA-N 0 0 362.773 3.663 40 30 FHEBRN CC1(C)CO/C(=C\C(=O)c2ccc(F)cc2)N1C(=O)c1ccc(F)cc1 ZINC000036625110 205018077 /nfs/dbraw/zinc/01/80/77/205018077.db2.gz GWTFZMLRXPAYLO-WQRHYEAKSA-N 0 0 357.356 3.940 40 30 FHEBRN C=CCOc1ccc(CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000223724503 206081722 /nfs/dbraw/zinc/08/17/22/206081722.db2.gz BNDQKECYCYUBKD-UHFFFAOYSA-N 0 0 351.855 3.726 40 30 FHEBRN CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C ZINC000118925177 206104332 /nfs/dbraw/zinc/10/43/32/206104332.db2.gz XPJSYVSOPZVTNB-SECQQYICSA-N 0 0 360.494 3.811 40 30 FHEBRN Cc1ccc(C)c2[nH]c(=O)c(C[C@H](C#N)C(=O)Nc3ccc(F)cc3)cc12 ZINC000000883081 206137817 /nfs/dbraw/zinc/13/78/17/206137817.db2.gz NKVXSNWZHKZFIJ-OAHLLOKOSA-N 0 0 363.392 3.605 40 30 FHEBRN CCc1cc2c(c(Br)c1)O[C@]1(C=C(C)OC(=O)C1C(C)=O)N2 ZINC000100489955 206135971 /nfs/dbraw/zinc/13/59/71/206135971.db2.gz XLFJCPPRDUFRRG-INIZCTEOSA-N 0 0 366.211 3.805 40 30 FHEBRN O=[N+]([O-])c1ccccc1C=NNc1ncnc2sc3c(c21)CCCC3 ZINC000003898471 206165758 /nfs/dbraw/zinc/16/57/58/206165758.db2.gz BBMVALIQDHAFBY-AWQFTUOYSA-N 0 0 353.407 3.924 40 30 FHEBRN CC(C)CCOc1ccc([C@@H]2C3C(=O)C[C@@H](C)CC3=Nc3ncnn32)cc1 ZINC000010339493 206280327 /nfs/dbraw/zinc/28/03/27/206280327.db2.gz KIJJPXKWFWNSTO-VBKZILBWSA-N 0 0 366.465 3.971 40 30 FHEBRN Cc1cc(/C=N/n2cnc3ccccc3c2=O)c(C)n1-c1ccc(C)cc1 ZINC000021361711 206354256 /nfs/dbraw/zinc/35/42/56/206354256.db2.gz JUJDWSHOZJBIRT-ZMOGYAJESA-N 0 0 356.429 3.995 40 30 FHEBRN CCOC[C@]1(C#N)[C@H](c2ccc(C)cc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000218373059 206369799 /nfs/dbraw/zinc/36/97/99/206369799.db2.gz AIUKZDUSEVHBEA-QHAWAJNXSA-N 0 0 369.486 3.790 40 30 FHEBRN CCc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)C2(C#N)C#N)cc1 ZINC000218403908 206370696 /nfs/dbraw/zinc/37/06/96/206370696.db2.gz GUVDCUXQNOJYBU-MSOLQXFVSA-N 0 0 370.861 3.876 40 30 FHEBRN Cc1ccc(C)c(COc2nn(Cc3ccc(F)cc3)c(N)c2C#N)c1 ZINC000225842950 206502424 /nfs/dbraw/zinc/50/24/24/206502424.db2.gz QMBYNTGHSBOKBY-UHFFFAOYSA-N 0 0 350.397 3.720 40 30 FHEBRN Cc1ccc(NC(=O)Cn2c(C#N)cc(N)c2Cc2cccc(C)c2)cc1 ZINC000225860591 206503248 /nfs/dbraw/zinc/50/32/48/206503248.db2.gz GNVGRAKGZSTMJA-UHFFFAOYSA-N 0 0 358.445 3.788 40 30 FHEBRN C=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccccc1C ZINC000006223402 263344598 /nfs/dbraw/zinc/34/45/98/263344598.db2.gz XELFTNMRZZNSBF-UHFFFAOYSA-N 0 0 370.522 3.981 40 30 FHEBRN Cc1nn(C)c(C)c1Cc1ccc(NC(=O)c2ccc(C#N)cc2F)cc1 ZINC000008273669 263353563 /nfs/dbraw/zinc/35/35/63/263353563.db2.gz YSOSMPIVXCPDIA-UHFFFAOYSA-N 0 0 362.408 3.891 40 30 FHEBRN COc1ccc(Cc2nnc(SCc3ccc(C#N)cc3)o2)cc1OC ZINC000020759958 263381550 /nfs/dbraw/zinc/38/15/50/263381550.db2.gz HKYHJPMSHOVQGK-UHFFFAOYSA-N 0 0 367.430 3.842 40 30 FHEBRN COC(=O)c1ccc(C)c(/N=C/c2cc(Br)c(N(C)C)o2)c1 ZINC000059104386 263416507 /nfs/dbraw/zinc/41/65/07/263416507.db2.gz NDPYQFNSMLEUII-GIJQJNRQSA-N 0 0 365.227 3.954 40 30 FHEBRN C=CCn1c(CCCC)nnc1SCC(=O)Nc1ccc(OCC)cc1 ZINC000408560517 263471516 /nfs/dbraw/zinc/47/15/16/263471516.db2.gz JJUOTXWWBFVQDS-UHFFFAOYSA-N 0 0 374.510 3.936 40 30 FHEBRN Ic1ccc(C=NNc2nc3ccccc3[nH]2)cc1 ZINC000408719532 263489945 /nfs/dbraw/zinc/48/99/45/263489945.db2.gz NDNHHODLMOKXOY-CXUHLZMHSA-N 0 0 362.174 3.614 40 30 FHEBRN COc1cc(CN=Nc2ccccn2)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000408738747 263494032 /nfs/dbraw/zinc/49/40/32/263494032.db2.gz NPCOEQYMXMZCOL-SRZZPIQSSA-N 0 0 365.349 3.632 40 30 FHEBRN Cc1cc(/C=N/c2cccc(F)c2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000408968516 263512425 /nfs/dbraw/zinc/51/24/25/263512425.db2.gz ZYWNAPZFHQFHMU-WSDLNYQXSA-N 0 0 371.437 3.631 40 30 FHEBRN C=CCN(c1cc(C(=O)OCC)ccc1C)S(=O)(=O)c1ccc(C)cc1 ZINC000224697232 518803443 /nfs/dbraw/zinc/80/34/43/518803443.db2.gz IYCBCPCKMNSZFQ-UHFFFAOYSA-N 0 0 373.474 3.861 40 30 FHEBRN C=CCN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(F)cc1 ZINC000224912381 518805415 /nfs/dbraw/zinc/80/54/15/518805415.db2.gz BZCRPHWWYNKYBB-UHFFFAOYSA-N 0 0 355.818 3.869 40 30 FHEBRN C=CCN(c1ccc(C(=O)NCCCC)cc1)S(=O)(=O)c1ccccc1 ZINC000224374214 518807092 /nfs/dbraw/zinc/80/70/92/518807092.db2.gz CXYOBIHVEZHPTQ-UHFFFAOYSA-N 0 0 372.490 3.598 40 30 FHEBRN C=CCNC(=S)N/C=C(/c1ccccc1)[S@@](=O)Cc1ccccc1 ZINC000006293457 518948424 /nfs/dbraw/zinc/94/84/24/518948424.db2.gz LRDZDMAGNZCXSS-IERWFCSNSA-N 0 0 356.516 3.584 40 30 FHEBRN C=CCOc1ccc(N(C)S(=O)(=O)c2ccc(OC)c(Cl)c2)cc1 ZINC000224969679 519036435 /nfs/dbraw/zinc/03/64/35/519036435.db2.gz ORYHZNRCVRLVFO-UHFFFAOYSA-N 0 0 367.854 3.739 40 30 FHEBRN C=CCOc1ccc(N(CC=C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000225014885 519037655 /nfs/dbraw/zinc/03/76/55/519037655.db2.gz HTJJGSZNNCQIEY-UHFFFAOYSA-N 0 0 374.418 3.541 40 30 FHEBRN C=CCOc1ccc(N(CC=C)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000224762131 519037670 /nfs/dbraw/zinc/03/76/70/519037670.db2.gz FVRIAGRNBFDGEQ-UHFFFAOYSA-N 0 0 374.418 3.541 40 30 FHEBRN CC(C)=CCC/C(C)=C\C=N\NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000017284260 519402167 /nfs/dbraw/zinc/40/21/67/519402167.db2.gz XOFCQWUDZDGHDR-HLXKFHDQSA-N 0 0 351.428 3.552 40 30 FHEBRN CN(C)c1ccc(-n2cccc2/C=N\NC(=S)Nc2ccccc2)cc1 ZINC000033723099 522129455 /nfs/dbraw/zinc/12/94/55/522129455.db2.gz LPOAFDBZDOMCIL-QNGOZBTKSA-N 0 0 363.490 3.864 40 30 FHEBRN CCc1ccc(NN=C2c3cc(C)ccc3N(C3CSC3)C2=O)cc1 ZINC000223721718 523961854 /nfs/dbraw/zinc/96/18/54/523961854.db2.gz SPSNLTSLNHJYMN-QOCHGBHMSA-N 0 0 351.475 3.836 40 30 FHEBRN CCc1ccc([C@H](SC(C)(C)C)C2C(=O)NC(S)NC2=O)cc1 ZINC000223812690 524051898 /nfs/dbraw/zinc/05/18/98/524051898.db2.gz ZKPUKFIQDGUVBL-XJKSGUPXSA-N 0 0 352.525 3.524 40 30 FHEBRN CCc1ccc2c(c1)C(=NNc1ccc(C)cc1)C(=O)N2C1CSC1 ZINC000223724125 524059225 /nfs/dbraw/zinc/05/92/25/524059225.db2.gz BAGWYKWNHIHIII-QOCHGBHMSA-N 0 0 351.475 3.836 40 30 FHEBRN Cc1ccc(NN=C2c3cc(F)cc(F)c3N(C3CSC3)C2=O)cc1C ZINC000223749422 524914646 /nfs/dbraw/zinc/91/46/46/524914646.db2.gz QQOKSJABXIIYPC-QJOMJCCJSA-N 0 0 373.428 3.860 40 30 FHEBRN COc1ccc2ccccc2c1/C=N/NCc1ccc(OC)c(OC)c1 ZINC000020196066 525651478 /nfs/dbraw/zinc/65/14/78/525651478.db2.gz UTFUYMJEJBTRAQ-OEAKJJBVSA-N 0 0 350.418 3.989 40 30 FHEBRN CCOc1ccc(S(=O)(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1C ZINC000222996667 568588477 /nfs/dbraw/zinc/58/84/77/568588477.db2.gz USQGMXHOTNRYNT-UHFFFAOYSA-N 0 0 356.447 3.750 40 30 FHEBRN CCOc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1Cl ZINC000223010072 568591128 /nfs/dbraw/zinc/59/11/28/568591128.db2.gz YVNRNJFAMQPOGU-UHFFFAOYSA-N 0 0 350.827 3.606 40 30 FHEBRN C[N@@H+]1CCC[C@H](CNC(=O)[C@@H]2CCn3cncc3C2)[C@H]1c1cccs1 ZINC000329009809 570450800 /nfs/dbraw/zinc/45/08/00/570450800.db2.gz ZJIXFWWYUWIKOE-RKVPGOIHSA-N 0 0 358.511 3.547 40 30 FHEBRN Cc1ccc(S(=O)(=O)OC[C@@H]2CCc3[nH]c4ccccc4c3C2)cc1 ZINC000001722153 570505514 /nfs/dbraw/zinc/50/55/14/570505514.db2.gz XBHFGSVNMRHGPO-OAHLLOKOSA-N 0 0 355.459 3.987 40 30 FHEBRN N#C[C@@]12C(=N)O[C@]3(CCCCC[C@H]13)O[C@H](c1cccc(F)c1)C2(C#N)C#N ZINC000102717392 570516821 /nfs/dbraw/zinc/51/68/21/570516821.db2.gz GVGVMAUFZVITNQ-YKCBXCCJSA-N 0 0 364.380 3.725 40 30 FHEBRN CC(=O)/C(=C\NC(=S)Nc1ccccc1)C(=O)Nc1ccc(Cl)cc1 ZINC000104305236 570521318 /nfs/dbraw/zinc/52/13/18/570521318.db2.gz LHNZGACOOBUERQ-LFIBNONCSA-N 0 0 373.865 3.738 40 30 FHEBRN COc1cc(C(=S)N2CCCC2)ccc1OCc1ccccc1C#N ZINC000006229957 570551638 /nfs/dbraw/zinc/55/16/38/570551638.db2.gz PXIPEVNQKOTWHX-UHFFFAOYSA-N 0 0 352.459 3.917 40 30 FHEBRN O=c1c2ccccc2ncn1/N=C\c1ccc(-c2ccc(F)cc2F)o1 ZINC000408603018 570580006 /nfs/dbraw/zinc/58/00/06/570580006.db2.gz PRNIEOJJQLRJAR-RMORIDSASA-N 0 0 351.312 3.817 40 30 FHEBRN C=CCOc1ccc(CN=Nc2nncc(-c3ccc(OC)cc3)n2)cc1 ZINC000004660071 570598984 /nfs/dbraw/zinc/59/89/84/570598984.db2.gz JQNMAJOJKOERGP-FYJGNVAPSA-N 0 0 361.405 3.558 40 30 FHEBRN C=CCN(c1cccc(Cl)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000224998532 570599475 /nfs/dbraw/zinc/59/94/75/570599475.db2.gz OJFMPWDBPRJRPP-UHFFFAOYSA-N 0 0 352.799 3.630 40 30 FHEBRN COc1ccc(Br)c2c1/C(=N/OC(=O)c1ccccc1)CC2 ZINC000008115810 570617878 /nfs/dbraw/zinc/61/78/78/570617878.db2.gz LMSFBTZCRCNYMY-XMHGGMMESA-N 0 0 360.207 3.965 40 30 FHEBRN O=[N+]([O-])c1cccc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 ZINC000005428731 570626824 /nfs/dbraw/zinc/62/68/24/570626824.db2.gz NJODJTOSZVDVHA-QGMBQPNBSA-N 0 0 354.244 3.968 40 30 FHEBRN COc1cc(/C=N/c2sc3c(c2C#N)CCCC3)c([N+](=O)[O-])cc1[O-] ZINC000408730168 570681846 /nfs/dbraw/zinc/68/18/46/570681846.db2.gz OEPMVVKMKKWUPH-DJKKODMXSA-N 0 0 357.391 3.872 40 30 FHEBRN COc1ccc(/N=C/c2ccc(CNS(=O)(=O)c3ccccc3)o2)cc1 ZINC000408786193 570687386 /nfs/dbraw/zinc/68/73/86/570687386.db2.gz GRCWPOPYBVOLNX-DEDYPNTBSA-N 0 0 370.430 3.517 40 30 FHEBRN O=C(COc1ccc(/C=N\c2cccc(Cl)c2)cc1)NC[C@@H]1CCCO1 ZINC000408799185 570687810 /nfs/dbraw/zinc/68/78/10/570687810.db2.gz GWNUALRMCAUUAK-ZIHVZMLCSA-N 0 0 372.852 3.765 40 30 FHEBRN CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccc(OCC#N)cc3)S2)cc1 ZINC000408786875 570687814 /nfs/dbraw/zinc/68/78/14/570687814.db2.gz WYYAKRTUUXRJPT-LVSKKATPSA-N 0 0 365.458 3.751 40 30 FHEBRN COc1ccccc1/N=C\c1ccc(OCC(=O)NCc2ccco2)cc1 ZINC000408816503 570689201 /nfs/dbraw/zinc/68/92/01/570689201.db2.gz TZWBJTCVACWUQY-XKZIYDEJSA-N 0 0 364.401 3.734 40 30 FHEBRN COc1ccc(N=C2NC(=O)/C(=C/c3cccc(OC(C)=O)c3)S2)cc1 ZINC000408754136 570690518 /nfs/dbraw/zinc/69/05/18/570690518.db2.gz PNXIRMXRIKBEGD-BOPFTXTBSA-N 0 0 368.414 3.512 40 30 FHEBRN Cc1cc([N+](=O)[O-])ccc1N=C1NC(=O)/C(=C\c2ccc(O)cc2)S1 ZINC000408754010 570690519 /nfs/dbraw/zinc/69/05/19/570690519.db2.gz SJPMYBNIPQKCEC-OQLLNIDSSA-N 0 0 355.375 3.500 40 30 FHEBRN COc1ccc2ccc(OC)c(CN=Nc3ccc([N+](=O)[O-])cn3)c2c1 ZINC000408914568 570698873 /nfs/dbraw/zinc/69/88/73/570698873.db2.gz YLRJHXDYEBKTOR-JAIQZWGSSA-N 0 0 352.350 3.606 40 30 FHEBRN CCOc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OCC ZINC000408937027 570701215 /nfs/dbraw/zinc/70/12/15/570701215.db2.gz MDEMKISXIUULBZ-WQRHYEAKSA-N 0 0 374.353 3.746 40 30 FHEBRN COCCn1c(C)cc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)c1C ZINC000408967564 570705040 /nfs/dbraw/zinc/70/50/40/570705040.db2.gz VTSSIJRCPYPJMN-GZTJUZNOSA-N 0 0 373.453 3.782 40 30 FHEBRN CCN(CC)c1ccc([N+](=O)[O-])cc1C=[NH+][N-]c1ccc([N+](=O)[O-])cc1 ZINC000408995782 570709003 /nfs/dbraw/zinc/70/90/03/570709003.db2.gz DSERFTKHFHKASQ-LDADJPATSA-N 0 0 357.370 3.795 40 30 FHEBRN Cc1ccc(S(=O)(=O)N/N=C/c2ccc(-c3cccc(F)c3)o2)cc1 ZINC000409020432 570714183 /nfs/dbraw/zinc/71/41/83/570714183.db2.gz PEUZSWKHOSMJES-UDWIEESQSA-N 0 0 358.394 3.707 40 30 FHEBRN C#CCOc1ccc(/C=C2/SC(=O)N(CC)C2=O)cc1Br ZINC000409070216 570719355 /nfs/dbraw/zinc/71/93/55/570719355.db2.gz NMIYJNDOQGMNPT-UKTHLTGXSA-N 0 0 366.236 3.517 40 30 FHEBRN 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COc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1O ZINC000409164887 263536251 /nfs/dbraw/zinc/53/62/51/263536251.db2.gz PEYMFONQMKAJLQ-RQZCQDPDSA-N 0 0 366.398 3.509 40 30 FHEBRN N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccccc2[N+](=O)[O-])C1=O ZINC000409174710 263537421 /nfs/dbraw/zinc/53/74/21/263537421.db2.gz OBSVCAORKYTWAV-CXUHLZMHSA-N 0 0 365.370 3.703 40 30 FHEBRN CCOC(=O)c1ccc(/N=C/c2ccc(OCC(=O)OC(C)C)cc2)cc1 ZINC000409185370 263538811 /nfs/dbraw/zinc/53/88/11/263538811.db2.gz XZWMDMHXRKUVEY-LPYMAVHISA-N 0 0 369.417 3.944 40 30 FHEBRN COc1ccc(/N=C/c2ccc(N3CCOCC3)cc2OC)cc1Cl ZINC000409240545 263545615 /nfs/dbraw/zinc/54/56/15/263545615.db2.gz UMLIOAIDTNSNMN-FYJGNVAPSA-N 0 0 360.841 3.944 40 30 FHEBRN C=CCN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(OCC)cc1 ZINC000224592720 518802834 /nfs/dbraw/zinc/80/28/34/518802834.db2.gz WGQPNDBNSZFXHL-UHFFFAOYSA-N 0 0 361.463 3.784 40 30 FHEBRN C=CCN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(OC)c(F)c1 ZINC000225106445 518803253 /nfs/dbraw/zinc/80/32/53/518803253.db2.gz LQTRQOCTPCUECB-UHFFFAOYSA-N 0 0 365.426 3.533 40 30 FHEBRN C=CCN(c1ccc(CC)cc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000225079325 518810781 /nfs/dbraw/zinc/81/07/81/518810781.db2.gz KLGJBFQXOYVVPL-UHFFFAOYSA-N 0 0 360.435 3.847 40 30 FHEBRN C=CCN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(OC)c(C)c1 ZINC000224638208 518814086 /nfs/dbraw/zinc/81/40/86/518814086.db2.gz MBRSDWGJNCLIGF-UHFFFAOYSA-N 0 0 361.463 3.784 40 30 FHEBRN C=CCN(c1cccc(Br)c1)S(=O)(=O)c1ccc(F)cc1 ZINC000224908211 518814237 /nfs/dbraw/zinc/81/42/37/518814237.db2.gz DERXJEPESMIYOA-UHFFFAOYSA-N 0 0 370.243 3.970 40 30 FHEBRN C=CCN(c1ccccc1Cl)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000224743755 518820647 /nfs/dbraw/zinc/82/06/47/518820647.db2.gz FKYSVQCGBNMBOF-UHFFFAOYSA-N 0 0 352.799 3.630 40 30 FHEBRN C=CCSc1nnc(NC(=O)[C@H](CC)Oc2ccc(F)cc2)s1 ZINC000039989299 519088579 /nfs/dbraw/zinc/08/85/79/519088579.db2.gz PLBRZYSJNVUZPV-LBPRGKRZSA-N 0 0 353.444 3.751 40 30 FHEBRN C=CCSc1nnc(NC(=O)[C@@H](CC)Oc2ccccc2OC)s1 ZINC000224541467 519089291 /nfs/dbraw/zinc/08/92/91/519089291.db2.gz VMNNTGZRJAGSRA-LLVKDONJSA-N 0 0 365.480 3.621 40 30 FHEBRN C=CCc1ccc(OCCN2c3ccccc3NC[C@@H](C)C2=O)c(OC)c1 ZINC000082087132 519138133 /nfs/dbraw/zinc/13/81/33/519138133.db2.gz HBZKTGFCVRJEJM-MRXNPFEDSA-N 0 0 366.461 3.897 40 30 FHEBRN CCCCCc1nc2ccccc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1 ZINC000006264224 520324842 /nfs/dbraw/zinc/32/48/42/520324842.db2.gz VEFSFDJJVFMDPG-KGENOOAVSA-N 0 0 364.405 3.920 40 30 FHEBRN COc1cc2c(cc1OC)C(=NNc1cccc(Cl)c1Cl)C(=O)N2 ZINC000223737231 523022308 /nfs/dbraw/zinc/02/23/08/523022308.db2.gz HCCACOAZMCOVNI-UHFFFAOYSA-N 0 0 366.204 3.779 40 30 FHEBRN Cc1cccc(NN=C2c3cc(F)cc(F)c3N(C3CSC3)C2=O)c1 ZINC000223748820 524530215 /nfs/dbraw/zinc/53/02/15/524530215.db2.gz ZDWKLZSWCYOBBA-JWGURIENSA-N 0 0 359.401 3.551 40 30 FHEBRN Cc1cc(NN=C2C(=O)Nc3c2cc(F)cc3F)ccc1Br ZINC000223750910 525043481 /nfs/dbraw/zinc/04/34/81/525043481.db2.gz SHWVLCVCJCFMIH-UHFFFAOYSA-N 0 0 366.165 3.804 40 30 FHEBRN C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCC ZINC000223053192 570449448 /nfs/dbraw/zinc/44/94/48/570449448.db2.gz BESYKDKVUZGDQK-OAQYLSRUSA-N 0 0 364.489 3.729 40 30 FHEBRN COc1cc(/C=N\O)cc(Br)c1OCc1ccccc1F ZINC000100250204 570501974 /nfs/dbraw/zinc/50/19/74/570501974.db2.gz NDIVNUFRSHECLK-LSCVHKIXSA-N 0 0 354.175 3.984 40 30 FHEBRN O=C(Nc1ccc2c(c1)Cc1cc(/N=C3\C=CC(=O)O3)ccc1-2)C(F)(F)F ZINC000104261249 570521007 /nfs/dbraw/zinc/52/10/07/570521007.db2.gz GBRZPGWJMSJVQB-XQNSMLJCSA-N 0 0 372.302 3.902 40 30 FHEBRN CCCCCCCc1nnc(SCC(=O)Nc2nccs2)n1C ZINC000408560766 570554672 /nfs/dbraw/zinc/55/46/72/570554672.db2.gz OSFBOGUYGKJYSF-UHFFFAOYSA-N 0 0 353.517 3.515 40 30 FHEBRN COc1cc(N2CCCC2)c(OC)cc1/C=N/OCc1ccccc1C#N ZINC000408594609 570575479 /nfs/dbraw/zinc/57/54/79/570575479.db2.gz IUDWUSITLZAVSA-OEAKJJBVSA-N 0 0 365.433 3.726 40 30 FHEBRN Cc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)c(C)n1-c1ccccn1 ZINC000408594972 570575615 /nfs/dbraw/zinc/57/56/15/570575615.db2.gz VDFXANQRELNXCV-CIAFOILYSA-N 0 0 350.378 3.948 40 30 FHEBRN COc1cc(N2CCCC2)ccc1/C=N/OCc1cccc([N+](=O)[O-])c1 ZINC000408595978 570575888 /nfs/dbraw/zinc/57/58/88/570575888.db2.gz YKZMINOVAYHJTB-DEDYPNTBSA-N 0 0 355.394 3.754 40 30 FHEBRN C=CCN(c1cc(Cl)ccc1C)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000225004692 570600895 /nfs/dbraw/zinc/60/08/95/570600895.db2.gz RWGJJLDLTLLNIN-UHFFFAOYSA-N 0 0 366.826 3.938 40 30 FHEBRN CCCCCCCCCCNC(=O)C(=O)NCc1ccc(OCC)cc1 ZINC000408707944 570659273 /nfs/dbraw/zinc/65/92/73/570659273.db2.gz TVIKBPNRRGBLSA-UHFFFAOYSA-N 0 0 362.514 3.958 40 30 FHEBRN CCCCCCCNC(=O)C(=O)Nc1ccc(C)cc1Br ZINC000408709422 570661119 /nfs/dbraw/zinc/66/11/19/570661119.db2.gz SPUJRBUKYRBKOC-UHFFFAOYSA-N 0 0 355.276 3.783 40 30 FHEBRN COc1ccc(Cl)cc1/C=N/c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000100290892 570679474 /nfs/dbraw/zinc/67/94/74/570679474.db2.gz NBHGPKZRRMXGQI-CIAFOILYSA-N 0 0 355.825 3.897 40 30 FHEBRN CCc1ccc(N=C2NC(=O)/C(=C\c3cccc(OC)c3O)S2)cc1 ZINC000408766545 570680902 /nfs/dbraw/zinc/68/09/02/570680902.db2.gz VJZFQCJWCWNGFT-LFIBNONCSA-N 0 0 354.431 3.855 40 30 FHEBRN CCOc1ccc(N=C2NC(=O)/C(=C\c3cccc(OC)c3O)S2)cc1 ZINC000408742796 570688283 /nfs/dbraw/zinc/68/82/83/570688283.db2.gz SUWIPXHTCGKNKB-LFIBNONCSA-N 0 0 370.430 3.691 40 30 FHEBRN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1N1CCCC1 ZINC000408848794 570692134 /nfs/dbraw/zinc/69/21/34/570692134.db2.gz UILMTNSADCWDSA-UNOMPAQXSA-N 0 0 369.381 3.858 40 30 FHEBRN C/N=C1/S/C(=C\c2ccccc2OCc2ccccc2F)C(=O)N1C ZINC000408858266 570693019 /nfs/dbraw/zinc/69/30/19/570693019.db2.gz REUMLEOHYBGZQI-BBNBJWFKSA-N 0 0 356.422 3.937 40 30 FHEBRN COc1cccc(/C=C2\SC(=Nc3cc(C)ccc3OC)NC2=O)c1 ZINC000408878231 570694858 /nfs/dbraw/zinc/69/48/58/570694858.db2.gz YORWEWXGTXZNDT-BOPFTXTBSA-N 0 0 354.431 3.904 40 30 FHEBRN CC1=CC(=O)C(C(C)C)=C/C1=N/OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000408926434 570699526 /nfs/dbraw/zinc/69/95/26/570699526.db2.gz NIZVDFHXKXOWPD-RGEXLXHISA-N 0 0 362.769 3.872 40 30 FHEBRN C=CCN1C(=O)S/C(=C\c2cccn2-c2ccc(N(C)C)cc2)C1=O ZINC000408959577 570702966 /nfs/dbraw/zinc/70/29/66/570702966.db2.gz BHYUWQFPOKONQD-LGMDPLHJSA-N 0 0 353.447 3.766 40 30 FHEBRN C=CCN1C(=O)S/C(=C/c2cc(Br)ccc2OC)C1=O ZINC000409105521 570726549 /nfs/dbraw/zinc/72/65/49/570726549.db2.gz IFSFUWUVEWXCFR-XYOKQWHBSA-N 0 0 354.225 3.680 40 30 FHEBRN C=CCOc1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1OC ZINC000409036749 570715530 /nfs/dbraw/zinc/71/55/30/570715530.db2.gz MBHPLFRKSQKOKZ-UYOCIXKTSA-N 0 0 374.256 3.974 40 30 FHEBRN CCOc1cc(/C=N/O)cc(Cl)c1OCC(=O)Nc1cccc(C)c1 ZINC000409048191 570716361 /nfs/dbraw/zinc/71/63/61/570716361.db2.gz RDFWEFMMIHUOSB-KEBDBYFISA-N 0 0 362.813 3.873 40 30 FHEBRN COC(=O)c1cccc(/N=C/c2ccc(N3CCOCC3)cc2C)c1C ZINC000409065141 570718406 /nfs/dbraw/zinc/71/84/06/570718406.db2.gz GQDTWYYPNFZTKQ-HYARGMPZSA-N 0 0 352.434 3.677 40 30 FHEBRN COc1ccc(-n2c(C)cc(CN=Nc3ncccc3[N+](=O)[O-])c2C)cc1 ZINC000409067891 570718495 /nfs/dbraw/zinc/71/84/95/570718495.db2.gz QNKVVZAPBNVHPB-CIAFOILYSA-N 0 0 365.393 3.852 40 30 FHEBRN CCOc1cc2c(cc1/C=C1/SC(=Nc3ccccc3)NC1=O)OCO2 ZINC000409107890 570726959 /nfs/dbraw/zinc/72/69/59/570726959.db2.gz XRUUKUIQXRWLQS-RQZCQDPDSA-N 0 0 368.414 3.706 40 30 FHEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=C/C=C/c1ccco1 ZINC000409298479 570749180 /nfs/dbraw/zinc/74/91/80/570749180.db2.gz XBZPVISXTRSSRK-IAJFVOMFSA-N 0 0 372.222 3.862 40 30 FHEBRN NC(=O)Cn1cc(/C=N/c2cccc(Br)c2)c2ccccc21 ZINC000409384480 570754899 /nfs/dbraw/zinc/75/48/99/570754899.db2.gz CSCSYKVDYGCABN-AWQFTUOYSA-N 0 0 356.223 3.640 40 30 FHEBRN COc1ccccc1C=Nn1c(=O)c2ccccc2nc1-c1ccccc1 ZINC000409405359 570757967 /nfs/dbraw/zinc/75/79/67/570757967.db2.gz UEATXQKCWADWBC-UHFFFAOYSA-N 0 0 355.397 3.954 40 30 FHEBRN Cc1cccc(Nc2nc3no[nH]c-3nc2=NN=Cc2cccs2)c1C ZINC000000714041 570762014 /nfs/dbraw/zinc/76/20/14/570762014.db2.gz PZEWHEQESHEFKQ-GIJQJNRQSA-N 0 0 365.422 3.881 40 30 FHEBRN C=CCOc1ccc(NC(=O)[C@H]2CC(=O)N(c3cccc(C)c3C)C2)cc1 ZINC000103718234 570771337 /nfs/dbraw/zinc/77/13/37/570771337.db2.gz KFIYNNXMMFWEDA-KRWDZBQOSA-N 0 0 364.445 3.860 40 30 FHEBRN C=CCSC1=NN2[C@H](c3ccccc3N[C@@H]2c2ccc(C)cc2)C(=O)N1 ZINC000588229237 570782872 /nfs/dbraw/zinc/78/28/72/570782872.db2.gz OZUVFLIATBCKFT-MSOLQXFVSA-N 0 0 364.474 3.782 40 30 FHEBRN COC(=O)Cn1cc(/C=N/NCc2ccccc2Cl)c2ccccc21 ZINC000008811995 570800007 /nfs/dbraw/zinc/80/00/07/570800007.db2.gz YQUUJHBTZPZLBR-SSDVNMTOSA-N 0 0 355.825 3.591 40 30 FHEBRN S=C1N=NC(c2ccc(Cl)cc2Cl)N1N=Cc1ccncc1 ZINC000015856770 570846154 /nfs/dbraw/zinc/84/61/54/570846154.db2.gz MZCKGPWIGOCOEV-LSCVHKIXSA-N 0 0 350.234 3.818 40 30 FHEBRN N#Cc1c(N)nc2c(/N=N\c3ccccc3)c(N)nn2c1Nc1ccccc1 ZINC000016958773 570864096 /nfs/dbraw/zinc/86/40/96/570864096.db2.gz HXZORFDKKMYCHG-QPLCGJKRSA-N 0 0 369.392 3.924 40 30 FHEBRN CC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000018284736 570877905 /nfs/dbraw/zinc/87/79/05/570877905.db2.gz NIPPDMIFFPSYEF-GOSISDBHSA-N 0 0 360.369 3.752 40 30 FHEBRN CCN(CC)c1ccc([C@@H]2C3C(=O)C[C@@H](C)CC3=Nc3nc(C)nn32)cc1 ZINC000019959702 570907737 /nfs/dbraw/zinc/90/77/37/570907737.db2.gz GFBHDWRSJFRKMY-RNODOKPDSA-N 0 0 365.481 3.701 40 30 FHEBRN CC1=C(C(=O)OC(C)C)[C@@H](c2cccnc2)C2=C(N1)c1ccccc1C2=O ZINC000020568869 570919851 /nfs/dbraw/zinc/91/98/51/570919851.db2.gz VXVDMZVYKBVQRG-GOSISDBHSA-N 0 0 360.413 3.602 40 30 FHEBRN N#CCSc1nc2nc(-c3ccccc3O)cc(-c3ccccc3)n2n1 ZINC000020635876 570922386 /nfs/dbraw/zinc/92/23/86/570922386.db2.gz CLCVJEPJYBHMRO-UHFFFAOYSA-N 0 0 359.414 3.780 40 30 FHEBRN Cc1cccc(C2CC(=O)C(=C3OCCN3Cc3ccccc3)C(=O)C2)c1 ZINC000020800812 570925585 /nfs/dbraw/zinc/92/55/85/570925585.db2.gz BXDIQGLVBJCXMM-UHFFFAOYSA-N 0 0 361.441 3.755 40 30 FHEBRN Cc1ccsc1[C@H]1C2C(=O)C[C@H](c3ccco3)CC2=Nc2ncnn21 ZINC000022608715 570947191 /nfs/dbraw/zinc/94/71/91/570947191.db2.gz FSQMMTFWANCZJS-BDJLRTHQSA-N 0 0 352.419 3.657 40 30 FHEBRN CSc1nc2n(n1)[C@@H](c1ccc(SC)cc1)C1C(=O)C[C@@H](C)CC1=N2 ZINC000022608330 570947239 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C=CCOc1ccc(C(=O)NCc2ccc(OC(C)C)c(OC)c2)cc1 ZINC000219638581 571174950 /nfs/dbraw/zinc/17/49/50/571174950.db2.gz UGKMFNHYDDPWGI-UHFFFAOYSA-N 0 0 355.434 3.977 40 30 FHEBRN C=C/C=C/CC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](/C=C(/C)C(=O)OC)C2(C)C)CC1=O ZINC000003875843 571190743 /nfs/dbraw/zinc/19/07/43/571190743.db2.gz VJFUPGQZSXIULQ-HIORVMPYSA-N 0 0 372.461 3.711 40 30 FHEBRN C=CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 ZINC000222837654 571227295 /nfs/dbraw/zinc/22/72/95/571227295.db2.gz PKFZWLYYYGTIBC-INIZCTEOSA-N 0 0 370.880 3.602 40 30 FHEBRN COC(=O)Cn1c(C)c(/C=N/NCc2ccccc2Cl)c2ccccc21 ZINC000008812029 571302132 /nfs/dbraw/zinc/30/21/32/571302132.db2.gz FOLDSHJXWYQWOD-FSJBWODESA-N 0 0 369.852 3.900 40 30 FHEBRN COc1cc(/C=N/NCc2ccc(Cl)cc2)cc(Br)c1O ZINC000010118727 571302799 /nfs/dbraw/zinc/30/27/99/571302799.db2.gz YSALVRZDAZEALS-DJKKODMXSA-N 0 0 369.646 3.940 40 30 FHEBRN CC(C)(C)OC(=O)N[C@@H](c1ccc(C#N)cc1)S(=O)(=O)c1ccccc1 ZINC000139378603 571307170 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518977812 /nfs/dbraw/zinc/97/78/12/518977812.db2.gz FIHQRDOWAQYTBT-KRWDZBQOSA-N 0 0 358.825 3.802 40 30 FHEBRN C=CCOc1ccc(NC(=O)c2ccc(CN3CCCC3=O)cc2)cc1 ZINC000020456413 519039998 /nfs/dbraw/zinc/03/99/98/519039998.db2.gz PSZSKEFQMWWBGO-UHFFFAOYSA-N 0 0 350.418 3.626 40 30 FHEBRN C=CCOc1cccc(NC(=S)NCc2nc(-c3ccccc3)no2)c1 ZINC000225813919 519058005 /nfs/dbraw/zinc/05/80/05/519058005.db2.gz XRKFEQWPWNAFJN-UHFFFAOYSA-N 0 0 366.446 3.788 40 30 FHEBRN CC(C)OC(=O)[C@@H]1CC=CC[C@@H]1C(=O)N1C=Cc2ccccc2[C@H]1C#N ZINC000254557382 519750797 /nfs/dbraw/zinc/75/07/97/519750797.db2.gz UWFUQBJWSJTGPZ-IPMKNSEASA-N 0 0 350.418 3.598 40 30 FHEBRN CCOC(=O)/C(=N/Nc1cccc(C(F)(F)F)c1)N1C[C@H](C)C[C@@H](C)C1 ZINC000005592027 520396698 /nfs/dbraw/zinc/39/66/98/520396698.db2.gz BNJHKNQUWDOONF-SPGKDHHISA-N 0 0 371.403 3.972 40 30 FHEBRN CCN(CC)c1ccc(/N=C2/NC(=O)/C(=C/c3cccnc3)S2)cc1 ZINC000006869825 520885085 /nfs/dbraw/zinc/88/50/85/520885085.db2.gz IHKLFDYTKGEZGV-ATVHPVEESA-N 0 0 352.463 3.819 40 30 FHEBRN CN(c1ccc(CC#N)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000224936306 523636296 /nfs/dbraw/zinc/63/62/96/523636296.db2.gz RCEOHECAWVQUTD-UHFFFAOYSA-N 0 0 355.246 3.885 40 30 FHEBRN COc1ccc(N2CCN(C(=S)N[C@@H](C)c3ccccc3)CC2)cc1 ZINC000013556493 524406688 /nfs/dbraw/zinc/40/66/88/524406688.db2.gz KKDKQBGYJWJBAA-INIZCTEOSA-N 0 0 355.507 3.864 40 30 FHEBRN O=[N+]([O-])c1ccc(N=NCCCCN=Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000017003592 527358094 /nfs/dbraw/zinc/35/80/94/527358094.db2.gz QSPHYLMQHVNGHM-JYFOCSDGSA-N 0 0 356.342 3.779 40 30 FHEBRN C[C@@H]1CC(=O)C2=C(O1)O[C@]1(C)CC[C@@H]3C(C)(C)CC(=O)C(=O)[C@@]3(C)[C@@H]1C2 ZINC000514288110 560035465 /nfs/dbraw/zinc/03/54/65/560035465.db2.gz ORKFUAJHKSRPFC-JYCRGQCZSA-N 0 0 360.450 3.838 40 30 biogenic,in-vitro FHEBRN C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCC ZINC000223053244 570449324 /nfs/dbraw/zinc/44/93/24/570449324.db2.gz BESYKDKVUZGDQK-NRFANRHFSA-N 0 0 364.489 3.729 40 30 FHEBRN O=[N+]([O-])c1cc(/C=N/NC(=S)N[C@@H]2CCc3ccccc32)ccc1Cl ZINC000001709431 570505334 /nfs/dbraw/zinc/50/53/34/570505334.db2.gz QPWSYABODAIXIT-GDXCHIGESA-N 0 0 374.853 3.734 40 30 FHEBRN CCC(C[C@](C)(CC)[N+](=O)[O-])N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000104110596 570520329 /nfs/dbraw/zinc/52/03/29/570520329.db2.gz YQDQRRVKUQSBND-QTNMRXCUSA-N 0 0 353.335 3.516 40 30 FHEBRN CCCCCCCc1nnc(SCC(=O)NCc2ccco2)n1CC ZINC000408560167 570554821 /nfs/dbraw/zinc/55/48/21/570554821.db2.gz CDZNTUULTXJMEQ-UHFFFAOYSA-N 0 0 364.515 3.812 40 30 FHEBRN C#CCOc1c(Cl)cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1OC ZINC000408593009 570573552 /nfs/dbraw/zinc/57/35/52/570573552.db2.gz NXEHSNWZCHLNHX-RGVLZGJSSA-N 0 0 374.780 3.820 40 30 FHEBRN C=CCN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000225005159 570601635 /nfs/dbraw/zinc/60/16/35/570601635.db2.gz DBVRGKKXJFWBQM-UHFFFAOYSA-N 0 0 366.826 3.938 40 30 FHEBRN C[C@@H]1c2nnc(C3CCCC3)n2CCN1C(=O)N[C@@H](C1CC1)C(F)(F)F ZINC000329586436 570618403 /nfs/dbraw/zinc/61/84/03/570618403.db2.gz WVCCIRMOJUNUTB-MFKMUULPSA-N 0 0 371.407 3.567 40 30 FHEBRN Cc1ccc(S(=O)(=O)NCc2ccc(/C=N/c3ccccc3)o2)cc1 ZINC000408772769 570685483 /nfs/dbraw/zinc/68/54/83/570685483.db2.gz RASSPMRVKBAQGB-DEDYPNTBSA-N 0 0 354.431 3.817 40 30 FHEBRN COc1cc(Br)cc(C=C2C(=O)c3ccccc3C2=O)c1O ZINC000408817992 570689609 /nfs/dbraw/zinc/68/96/09/570689609.db2.gz OMUFKPVTUDMAMG-UHFFFAOYSA-N 0 0 359.175 3.626 40 30 FHEBRN Cc1ccccc1/N=C/c1cn(CC(=O)N2CCOCC2)c2ccccc12 ZINC000408848720 570692140 /nfs/dbraw/zinc/69/21/40/570692140.db2.gz SQARBDBSWVJJDQ-OEAKJJBVSA-N 0 0 361.445 3.559 40 30 FHEBRN COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc3c(c2)OCO3)S1 ZINC000408863596 570693815 /nfs/dbraw/zinc/69/38/15/570693815.db2.gz TTXZJUFDBSJFGV-MFOYZWKCSA-N 0 0 368.414 3.624 40 30 FHEBRN COc1cccc(/N=C/c2ccc(O)c(I)c2)c1 ZINC000408904936 570696439 /nfs/dbraw/zinc/69/64/39/570696439.db2.gz QSQMWLBEHJQYSC-CXUHLZMHSA-N 0 0 353.159 3.756 40 30 FHEBRN N#CCOc1ccc(Br)cc1C=C1C(=O)c2ccccc2C1=O ZINC000408914238 570698815 /nfs/dbraw/zinc/69/88/15/570698815.db2.gz OTTWRPIIDLUVFW-UHFFFAOYSA-N 0 0 368.186 3.814 40 30 FHEBRN C#CCOc1c(Cl)cc(/C=C2\SC(=S)N(CC)C2=O)cc1OC ZINC000409008047 570711690 /nfs/dbraw/zinc/71/16/90/570711690.db2.gz VFEXFYHDTRGUTF-LCYFTJDESA-N 0 0 367.879 3.582 40 30 FHEBRN C=CCN1C(=O)N/C(=C\c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C1=O ZINC000409126287 570729845 /nfs/dbraw/zinc/72/98/45/570729845.db2.gz FFQUGAIRXKHVJA-LCYFTJDESA-N 0 0 373.752 3.587 40 30 FHEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(C)o1 ZINC000409315239 570750028 /nfs/dbraw/zinc/75/00/28/570750028.db2.gz IOPQRVBLBPRSNG-UHFFFAOYSA-N 0 0 374.238 3.895 40 30 FHEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1occc1C ZINC000409324934 570750689 /nfs/dbraw/zinc/75/06/89/570750689.db2.gz WQRMVRPXMNYEMR-UHFFFAOYSA-N 0 0 374.238 3.895 40 30 FHEBRN O=C1CSC(=S)N1/N=C/c1ccccc1OCc1ccc(F)cc1 ZINC000409344202 570751590 /nfs/dbraw/zinc/75/15/90/570751590.db2.gz IBBBDXVBMNRHHV-DJKKODMXSA-N 0 0 360.435 3.599 40 30 FHEBRN O=c1[nH]c2ccccc2c(=O)n1N=Cc1ccc(Sc2ccccc2)o1 ZINC000409353695 570752473 /nfs/dbraw/zinc/75/24/73/570752473.db2.gz 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570836870 /nfs/dbraw/zinc/83/68/70/570836870.db2.gz VVMJYPJXTGUWTC-UHFFFAOYSA-N 0 0 357.186 3.895 40 30 FHEBRN Cc1ccc(C2N=NC(=S)N2N=CC=Cc2ccccc2[N+](=O)[O-])cc1 ZINC000015979074 570849061 /nfs/dbraw/zinc/84/90/61/570849061.db2.gz DHOLMHFYXLBMEV-QLQJHXSQSA-N 0 0 365.418 3.998 40 30 FHEBRN C(=NN=c1cc(N2CCCCC2)[nH]c(N2CCCCC2)n1)c1cccs1 ZINC000016430451 570855835 /nfs/dbraw/zinc/85/58/35/570855835.db2.gz YCMQQLRBCTVJNP-HMMYKYKNSA-N 0 0 370.526 3.965 40 30 FHEBRN O=C1Nc2c(c(Cl)ccc2Cl)C1=NNc1ccccc1[N+](=O)[O-] ZINC000016916714 570863178 /nfs/dbraw/zinc/86/31/78/570863178.db2.gz VYUQONIJOYVLCS-UHFFFAOYSA-N 0 0 351.149 3.670 40 30 FHEBRN CC1(/N=C/c2cc(Cl)ccc2O)COP(=O)(NC2CCCC2)OC1 ZINC000018058443 570874824 /nfs/dbraw/zinc/87/48/24/570874824.db2.gz IPGHKJZVQFQHKF-GIJQJNRQSA-N 0 0 372.789 3.910 40 30 FHEBRN COC(=O)/C=C1\CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C ZINC000030729131 571049126 /nfs/dbraw/zinc/04/91/26/571049126.db2.gz MVLYYRYIEZOWIZ-GYUZZIFOSA-N 0 0 356.462 3.797 40 30 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40 30 FHEBRN Cc1nc(C#N)c(N2CCC(c3nnc(-c4ccccc4)s3)CC2)o1 ZINC000094992879 209018925 /nfs/dbraw/zinc/01/89/25/209018925.db2.gz BLMHNXLSZVFKKC-UHFFFAOYSA-N 0 0 351.435 3.757 40 30 FHEBRN C=CCSc1ccccc1C(=O)NCc1ccc(N2CCOCC2)cc1 ZINC000219812804 132374626 /nfs/dbraw/zinc/37/46/26/132374626.db2.gz JGIVZZANYVTUOR-UHFFFAOYSA-N 0 0 368.502 3.731 40 30 FHEBRN CCOC(=O)c1sc(NC(=O)Cn2ccc3ccccc32)c(C#N)c1C ZINC000006026554 263344081 /nfs/dbraw/zinc/34/40/81/263344081.db2.gz TYMLAEIACBRVCK-UHFFFAOYSA-N 0 0 367.430 3.698 40 30 FHEBRN Cc1cc(C)nc(N2NC3=C(C(=O)C[C@@H](C)C3)[C@H]2c2ccc(F)cc2)n1 ZINC000008558918 263356317 /nfs/dbraw/zinc/35/63/17/263356317.db2.gz CAFJDMDZGJULPZ-JEOXALJRSA-N 0 0 352.413 3.552 40 30 FHEBRN C=CC[N@H+]1CCC[C@](C[C@@H]2CC(c3cccc(F)c3)=NO2)(C(=O)OCC)C1 ZINC000019530057 263374324 /nfs/dbraw/zinc/37/43/24/263374324.db2.gz VJZHJOLFHNJUOK-GHTZIAJQSA-N 0 0 374.456 3.540 40 30 FHEBRN CC(=O)Nc1ccc(/C(C)=N/O[C@H](C)C(=O)Nc2cccc(C)c2)cc1 ZINC000022323094 263386177 /nfs/dbraw/zinc/38/61/77/263386177.db2.gz MJNBQJMNLLTFJT-QKIXXSFTSA-N 0 0 353.422 3.721 40 30 FHEBRN C#CCOc1ccc(Cl)cc1/C=C1\NC(=S)N(C2CCCCC2)C1=O ZINC000409084847 263523695 /nfs/dbraw/zinc/52/36/95/263523695.db2.gz QQPOGNMSCYJCCL-VBKFSLOCSA-N 0 0 374.893 3.742 40 30 FHEBRN C/C(C=Nn1c(C)nc2ccc(Br)cc2c1=O)=C\c1ccco1 ZINC000409277531 263547691 /nfs/dbraw/zinc/54/76/91/263547691.db2.gz AVVLDEADISRVQW-FYBWIROUSA-N 0 0 372.222 3.998 40 30 FHEBRN C=CCN(c1cc(C(=O)OCC)ccc1C)S(=O)(=O)c1cccs1 ZINC000225141463 518803831 /nfs/dbraw/zinc/80/38/31/518803831.db2.gz NMJTWWUVXTUAAG-UHFFFAOYSA-N 0 0 365.476 3.615 40 30 FHEBRN C=CCN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000224793011 518808808 /nfs/dbraw/zinc/80/88/08/518808808.db2.gz OOUVOTMMQLOWHO-UHFFFAOYSA-N 0 0 361.463 3.702 40 30 FHEBRN C=CCN(c1ccc(CC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000224775649 518810521 /nfs/dbraw/zinc/81/05/21/518810521.db2.gz UTWHJNSMNYQRFB-UHFFFAOYSA-N 0 0 360.435 3.847 40 30 FHEBRN C=CCN(c1cccc(C)c1C)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000224775276 518815711 /nfs/dbraw/zinc/81/57/11/518815711.db2.gz RVBJYGBRXHFRNG-UHFFFAOYSA-N 0 0 360.435 3.901 40 30 FHEBRN C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)Oc1cccc(Cl)c1 ZINC000015609521 518938955 /nfs/dbraw/zinc/93/89/55/518938955.db2.gz UMOYCJQDQIANIX-CYBMUJFWSA-N 0 0 358.825 3.662 40 30 FHEBRN C=CCc1cc(C(=O)N[C@H](C)c2cc(OC)ccc2OC)ccc1OC ZINC000223513847 519128534 /nfs/dbraw/zinc/12/85/34/519128534.db2.gz RNLIEEUWCPNKBL-CQSZACIVSA-N 0 0 355.434 3.932 40 30 FHEBRN CC(C)C(=O)C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1cccc(F)c1 ZINC000223810434 519448585 /nfs/dbraw/zinc/44/85/85/519448585.db2.gz MJRNJTKHFCHOAQ-SFHVURJKSA-N 0 0 353.393 3.946 40 30 FHEBRN CCCc1nc2c(nnn2Cc2ccccc2)c([C@@H](C#N)c2ccccc2)n1 ZINC000004985492 521541595 /nfs/dbraw/zinc/54/15/95/521541595.db2.gz PEIJILUGCZVMHJ-SFHVURJKSA-N 0 0 368.444 3.878 40 30 FHEBRN COc1cc(CN2CCOCC2)cc(/C=N/c2cc(C)ccc2C)c1O ZINC000035185459 522386073 /nfs/dbraw/zinc/38/60/73/522386073.db2.gz RQTBHAZLXRBHJE-LPYMAVHISA-N 0 0 354.450 3.600 40 30 FHEBRN Cc1ccc(NN=C2c3cc(F)cc(F)c3N(C3CSC3)C2=O)cc1 ZINC000223748162 524914723 /nfs/dbraw/zinc/91/47/23/524914723.db2.gz ZMLWNQXFNRJUBU-JWGURIENSA-N 0 0 359.401 3.551 40 30 FHEBRN Cc1ccccc1-c1noc(CNC(=S)Nc2ccc(CC#N)cc2)n1 ZINC000225828626 525017991 /nfs/dbraw/zinc/01/79/91/525017991.db2.gz SVSDMDPHZSUDRD-UHFFFAOYSA-N 0 0 363.446 3.598 40 30 FHEBRN Cc1cc(Nc2ccc(NN=C3C=CC(=O)c4ncccc43)cc2)nc(C)n1 ZINC000100327166 525303957 /nfs/dbraw/zinc/30/39/57/525303957.db2.gz KOHDKXMQYZAGIW-OVVQPSECSA-N 0 0 370.416 3.801 40 30 FHEBRN Fc1ccc(-n2nnnc2CCN=Nc2ccc(Cl)c(Cl)c2)cc1 ZINC000005945131 526322319 /nfs/dbraw/zinc/32/23/19/526322319.db2.gz JDCSUPKSBILSLV-UFWORHAWSA-N 0 0 365.199 3.749 40 30 FHEBRN C[C@@H]([NH2+]Cc1ccc(C#N)cc1)c1onc(-c2ccc(F)cc2)c1C(=O)[O-] ZINC000096297098 560060083 /nfs/dbraw/zinc/06/00/83/560060083.db2.gz LSJLUEUGNBXFNE-GFCCVEGCSA-N 0 0 365.364 3.901 40 30 biogenic,in-vitro FHEBRN Cc1cc2cc(C#N)c(SCC(=O)Nc3nccs3)nc2cc1C ZINC000034791569 570437741 /nfs/dbraw/zinc/43/77/41/570437741.db2.gz RVRRHVXQNAJMHQ-UHFFFAOYSA-N 0 0 354.460 3.911 40 30 FHEBRN C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)C(C)C ZINC000223057842 570449403 /nfs/dbraw/zinc/44/94/03/570449403.db2.gz HCXXEBNTYIGYRR-NRFANRHFSA-N 0 0 364.489 3.585 40 30 FHEBRN CC1(C)C[C@@]2(C[C@H](c3ccccc3)C3=C(CCCC3=O)O2)NC(=S)N1 ZINC000000875623 570462371 /nfs/dbraw/zinc/46/23/71/570462371.db2.gz DNCPBPAQSAKGLJ-VLIAUNLRSA-N 0 0 356.491 3.540 40 30 FHEBRN Cc1cccc(C)c1NC(=O)[C@H](C#N)Cc1cc2cccc(C)c2[nH]c1=O ZINC000000883120 570462855 /nfs/dbraw/zinc/46/28/55/570462855.db2.gz QVPJGYQVXWJXGZ-SFHVURJKSA-N 0 0 359.429 3.774 40 30 FHEBRN Cc1ccc(S(=O)(=O)[C@H](C#N)CCC(=O)c2ccc(Cl)cc2)cc1 ZINC000001582519 570502058 /nfs/dbraw/zinc/50/20/58/570502058.db2.gz WBQSPYVBUHEACH-KRWDZBQOSA-N 0 0 361.850 3.977 40 30 FHEBRN O=C1C=C(OCC=C(C(F)(F)F)C(F)(F)F)c2ccccc2C1=O ZINC000001713755 570505545 /nfs/dbraw/zinc/50/55/45/570505545.db2.gz OOGQXVQTCYZOFF-UHFFFAOYSA-N 0 0 350.214 3.861 40 30 FHEBRN COC(=O)COc1c(/C=C2\Sc3ccccc3C2=O)cccc1OC ZINC000408533905 570515179 /nfs/dbraw/zinc/51/51/79/570515179.db2.gz RHQOAJOYPRKKPH-YBEGLDIGSA-N 0 0 356.399 3.577 40 30 FHEBRN C=CCn1c(CCCCCCC)nnc1SCC(=O)NC(C)(C)C ZINC000408561011 570555306 /nfs/dbraw/zinc/55/53/06/570555306.db2.gz UQNKYLOPSQPTQQ-UHFFFAOYSA-N 0 0 352.548 3.984 40 30 FHEBRN C=CCNc1c2c(nc3cc(-c4cc(OC)cc(OC)c4)nn31)CCC2 ZINC000004966226 570675510 /nfs/dbraw/zinc/67/55/10/570675510.db2.gz XUJLOAHBCZMPOI-UHFFFAOYSA-N 0 0 350.422 3.500 40 30 FHEBRN CC(=O)Nc1ccc(/C=N/NC(=S)Nc2cccc(Cl)c2C)cc1 ZINC000005164397 570677256 /nfs/dbraw/zinc/67/72/56/570677256.db2.gz WVAZDCIUUIOTJA-VXLYETTFSA-N 0 0 360.870 3.927 40 30 FHEBRN COc1c2c(cc3c1[C@@H](C/C(=N/[O-])c1ccc(C)cc1)[N@H+](C)CC3)OCO2 ZINC000006029539 570680231 /nfs/dbraw/zinc/68/02/31/570680231.db2.gz MVDDOMAAIMLAQN-VULIGXMUSA-N 0 0 368.433 3.530 40 30 FHEBRN CC(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@@H]1c1ccc2c(c1)OCO2 ZINC000408732095 570683890 /nfs/dbraw/zinc/68/38/90/570683890.db2.gz RYBKCDOGDPDWJT-LJQANCHMSA-N 0 0 366.442 3.714 40 30 FHEBRN CCOC(=O)c1ccccc1NC(=CC(=O)C(F)(F)F)c1ccncc1 ZINC000408739004 570687124 /nfs/dbraw/zinc/68/71/24/570687124.db2.gz RCOXIOXGTYTWLF-PTNGSMBKSA-N 0 0 364.323 3.843 40 30 FHEBRN C#CCOc1c(Cl)cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1Cl ZINC000408751423 570690041 /nfs/dbraw/zinc/69/00/41/570690041.db2.gz ZFYHVEOIAPVPQD-UWVJOHFNSA-N 0 0 365.176 3.755 40 30 FHEBRN Cc1cc([N+](=O)[O-])ccc1N=C1NC(=O)/C(=C\c2cccc(O)c2)S1 ZINC000408753801 570690138 /nfs/dbraw/zinc/69/01/38/570690138.db2.gz QJPZZQMMEOEPGV-OQLLNIDSSA-N 0 0 355.375 3.500 40 30 FHEBRN COc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Cl ZINC000408883184 570695274 /nfs/dbraw/zinc/69/52/74/570695274.db2.gz RVPYCOIGNAPBEF-LZYBPNLTSA-N 0 0 350.718 3.611 40 30 FHEBRN C#CCOc1c(CC=C)cc(C=C2C(=O)c3ccccc3C2=O)cc1OC ZINC000408909376 570698067 /nfs/dbraw/zinc/69/80/67/570698067.db2.gz GVEVTHLYOCCFFC-UHFFFAOYSA-N 0 0 358.393 3.898 40 30 FHEBRN CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Cl)c1OCC ZINC000408929609 570700342 /nfs/dbraw/zinc/70/03/42/570700342.db2.gz LOGJKJNBJOBLEB-PKOZXGCMSA-N 0 0 354.859 3.669 40 30 FHEBRN C=CCN1C(=O)/C(=C/c2cccn2-c2ccc(N(C)C)cc2)SC1=S ZINC000408959887 570702896 /nfs/dbraw/zinc/70/28/96/570702896.db2.gz HLCYQUUZXJMQJA-LGMDPLHJSA-N 0 0 369.515 3.931 40 30 FHEBRN Cc1csc(N=NCc2ccccc2OS(=O)(=O)c2ccccc2)n1 ZINC000409062409 570717964 /nfs/dbraw/zinc/71/79/64/570717964.db2.gz UEPPGQJWDXTCFJ-WOJGMQOQSA-N 0 0 373.459 3.665 40 30 FHEBRN C#CCOc1ccc(Cl)cc1/C=C1\NC(=O)N(C2CCCCC2)C1=O ZINC000409077431 570719069 /nfs/dbraw/zinc/71/90/69/570719069.db2.gz DSOAVRITOQOJMD-VBKFSLOCSA-N 0 0 358.825 3.577 40 30 FHEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(C(C)C)cc2)C1=O ZINC000409080378 570719892 /nfs/dbraw/zinc/71/98/92/570719892.db2.gz NLFCPFFLBLKOSN-PTNGSMBKSA-N 0 0 373.474 3.768 40 30 FHEBRN C=CCN1C(=O)N/C(=C/c2cc(C)n(-c3ccc4ncccc4c3)c2C)C1=O ZINC000409141169 570731955 /nfs/dbraw/zinc/73/19/55/570731955.db2.gz HDOHYNURBTYXQQ-DEDYPNTBSA-N 0 0 372.428 3.721 40 30 FHEBRN C=CCOc1ccc(/C=C2\C(=O)N(CCCC)C(C)=C2C(=O)OC)cc1 ZINC000409198791 570739475 /nfs/dbraw/zinc/73/94/75/570739475.db2.gz FIQURYPKLZFVOW-JXAWBTAJSA-N 0 0 355.434 3.724 40 30 FHEBRN O=C1CCCC2=C1C(c1ccc(Br)o1)C1=C(CCCC1=O)N2 ZINC000409212332 570741043 /nfs/dbraw/zinc/74/10/43/570741043.db2.gz QAIPBXKJQALIQG-UHFFFAOYSA-N 0 0 362.223 3.743 40 30 FHEBRN O=c1[nH]c2ccccc2c(=O)n1N=Cc1ccccc1OCc1ccccc1 ZINC000409342883 570751332 /nfs/dbraw/zinc/75/13/32/570751332.db2.gz CHHBCLUQCYBMTN-UHFFFAOYSA-N 0 0 371.396 3.563 40 30 FHEBRN Cc1ccc(C)n1N1C(=O)/C(=C/c2ccc(OCC#N)cc2)SC1=S ZINC000409347477 570752231 /nfs/dbraw/zinc/75/22/31/570752231.db2.gz PWUVSMBFSDHQSO-WJDWOHSUSA-N 0 0 369.471 3.545 40 30 FHEBRN CCNC(=S)N/N=C/c1c(C)n(Cc2ccccc2)c2ccccc12 ZINC000409372945 570754032 /nfs/dbraw/zinc/75/40/32/570754032.db2.gz OELPOYAEFHGJHK-LPYMAVHISA-N 0 0 350.491 3.816 40 30 FHEBRN CCNC(=S)N/N=C/c1cn(Cc2cccc(C)c2)c2ccccc12 ZINC000409371154 570754105 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FHEBRN Cc1ccc(-c2ccc(CN=Nc3ccc([N+](=O)[O-])cn3)o2)cc1[N+](=O)[O-] ZINC000408748426 570689619 /nfs/dbraw/zinc/68/96/19/570689619.db2.gz AEPORQQKPRXOSB-GRSHGNNSSA-N 0 0 367.321 3.912 40 30 FHEBRN COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(N(C)C)cc2)S1 ZINC000408868453 570693809 /nfs/dbraw/zinc/69/38/09/570693809.db2.gz OVVMEUYHNUIOOC-PDGQHHTCSA-N 0 0 367.474 3.961 40 30 FHEBRN C#CCn1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)c2ccccc21 ZINC000408900294 570696062 /nfs/dbraw/zinc/69/60/62/570696062.db2.gz XXCIOBLMVUDXIH-UHFFFAOYSA-N 0 0 370.452 3.976 40 30 FHEBRN Cc1ccc(N=C2NC(=O)/C(=C\c3cc4c(cc3C)OCO4)S2)cc1 ZINC000408966706 570704260 /nfs/dbraw/zinc/70/42/60/570704260.db2.gz QBAGKYPIPZXTLY-RQZCQDPDSA-N 0 0 352.415 3.924 40 30 FHEBRN N#CCOc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C(F)(F)F)cc1 ZINC000408972849 570707323 /nfs/dbraw/zinc/70/73/23/570707323.db2.gz WEYWNASPCIRKCA-VBKFSLOCSA-N 0 0 371.318 3.937 40 30 FHEBRN FC(F)(F)C(F)(F)C(F)(F)N/N=C\c1ccc(N2CCCCC2)o1 ZINC000409050418 570716843 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CCOc1cc(/C=N\OCC(=O)Nc2ccccc2)cc(Cl)c1OC ZINC000409376935 570754947 /nfs/dbraw/zinc/75/49/47/570754947.db2.gz CFUNRIAVECONFY-JAIQZWGSSA-N 0 0 362.813 3.737 40 30 FHEBRN Cc1ccc2oc(=O)c(CC(=O)c3ccc(Br)cc3)nc2c1 ZINC000103742562 570771903 /nfs/dbraw/zinc/77/19/03/570771903.db2.gz AKOBLMWLPLKJOB-ZROIWOOFSA-N 0 0 358.191 3.855 40 30 FHEBRN COc1ccc(/C(C)=C/C(C)=N/NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000013407695 570777673 /nfs/dbraw/zinc/77/76/73/570777673.db2.gz NKIBLZAXMSQEPZ-NBOILNHKSA-N 0 0 358.463 3.761 40 30 FHEBRN Cn1c2ccccc2[nH]c1=NN=Cc1ccc([N+](=O)[O-])cc1Br ZINC000007343451 570790427 /nfs/dbraw/zinc/79/04/27/570790427.db2.gz DZMBEGPUXKBNEU-RQZCQDPDSA-N 0 0 374.198 3.690 40 30 FHEBRN C=CCN(c1ccc(C(=O)Nc2cc(C)ccc2C)cc1)S(C)(=O)=O ZINC000107587571 570790526 /nfs/dbraw/zinc/79/05/26/570790526.db2.gz LLNXUKBDADZITC-UHFFFAOYSA-N 0 0 358.463 3.508 40 30 FHEBRN CC(C)c1ccc(C2CC(=O)C(=C3N[C@H]4CCCC[C@@H]4N3)C(=O)C2)cc1 ZINC000009287847 570798420 /nfs/dbraw/zinc/79/84/20/570798420.db2.gz SUJSWQVDAGXBGU-ROUUACIJSA-N 0 0 352.478 3.541 40 30 FHEBRN C[C@]12CC[C@H]3[C@@H](CC[C@H]4C/C(=N\NC(N)=S)CC[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000012659393 570815171 /nfs/dbraw/zinc/81/51/71/570815171.db2.gz YSALUCJHTGLMGQ-MMBZRXEISA-N 0 0 363.571 3.579 40 30 FHEBRN Cc1ccccc1[C@@H]1C2C(=O)C[C@H](C)CC2=Nc2nc(C(F)(F)F)nn21 ZINC000014165030 570845039 /nfs/dbraw/zinc/84/50/39/570845039.db2.gz QCWAXUZXDUVBQP-RFAUZJTJSA-N 0 0 362.355 3.873 40 30 FHEBRN C[C@]12CC[C@H]3[C@@H](CC[C@H]4C/C(=N\NC(N)=S)CC[C@@]43C)[C@@H]1CC[C@H]2O ZINC000118918569 570871070 /nfs/dbraw/zinc/87/10/70/570871070.db2.gz YSALUCJHTGLMGQ-NBZAJRGSSA-N 0 0 363.571 3.579 40 30 FHEBRN Cc1ccc(C(=O)C2=C(O)C(=O)N(CC(C)C)[C@H]2c2ccc(O)cc2)cc1 ZINC000019138110 570872198 /nfs/dbraw/zinc/87/21/98/570872198.db2.gz FTYZXPDMJLXIDB-IBGZPJMESA-N 0 0 365.429 3.935 40 30 FHEBRN CSc1nc2n(n1)[C@H](c1cccc(Cl)c1)C1C(=O)C[C@@H](C)CC1=N2 ZINC000022608370 570947252 /nfs/dbraw/zinc/94/72/52/570947252.db2.gz VLOAVPZSDFKZFY-BJOHPYRUSA-N 0 0 360.870 3.921 40 30 FHEBRN CCOc1ccc([C@H]2C3C(=O)C[C@H](C)CC3=Nc3nc(SC)nn32)cc1 ZINC000022608342 570947399 /nfs/dbraw/zinc/94/73/99/570947399.db2.gz ATORFYNNJGJSNH-DIFFPNOSSA-N 0 0 370.478 3.667 40 30 FHEBRN CCOc1cccc([C@H]2C3C(=O)C[C@H](C)CC3=Nc3nc(SC)nn32)c1 ZINC000022608411 570947495 /nfs/dbraw/zinc/94/74/95/570947495.db2.gz INFHUAROCBCSFN-DIFFPNOSSA-N 0 0 370.478 3.667 40 30 FHEBRN Cc1nc2n(n1)[C@H](c1cccc(C)c1)C1C(=O)C[C@@H](c3ccco3)CC1=N2 ZINC000022608782 570947875 /nfs/dbraw/zinc/94/78/75/570947875.db2.gz ICNFPDFLHHOPLF-MGPUTAFESA-N 0 0 360.417 3.904 40 30 FHEBRN COc1cccc(OC)c1CCC(=O)Nc1ccc(C2(C#N)CC2)cc1 ZINC000225993341 571081845 /nfs/dbraw/zinc/08/18/45/571081845.db2.gz JRIIJRKDDYUAOG-UHFFFAOYSA-N 0 0 350.418 3.830 40 30 FHEBRN C=CCNc1nn(-c2ccc(OC)cc2)c2c1C(=O)C[C@H](c1ccco1)C2 ZINC000009936423 571114419 /nfs/dbraw/zinc/11/44/19/571114419.db2.gz GNOFHTHMXBSQPX-CQSZACIVSA-N 0 0 363.417 3.985 40 30 FHEBRN C=CCNC(=O)c1ccccc1NC(=O)[C@H](CC)Oc1ccccc1C ZINC000013995764 571120642 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Cc1sc(NC(=O)CSc2ncn(-c3ccccc3)n2)c(C#N)c1C ZINC000008332680 571300890 /nfs/dbraw/zinc/30/08/90/571300890.db2.gz AOGOOJNSVSCZPF-UHFFFAOYSA-N 0 0 369.475 3.548 40 30 FHEBRN CCNC(=S)N/N=C/c1cc(C)n(-c2ccc(N(CC)CC)cc2)c1C ZINC000108013924 571310928 /nfs/dbraw/zinc/31/09/28/571310928.db2.gz KSNMWZSXRYTTPE-HYARGMPZSA-N 0 0 371.554 3.758 40 30 FHEBRN COc1c(C)cccc1C(=O)NC(=S)Nc1sc2c(c1C#N)CCC2 ZINC000408621002 571319406 /nfs/dbraw/zinc/31/94/06/571319406.db2.gz KXLIYLHJMKFVMM-UHFFFAOYSA-N 0 0 371.487 3.552 40 30 FHEBRN COc1cccc(OCc2nnc(SCc3ccccc3C#N)o2)c1 ZINC000019418180 571326351 /nfs/dbraw/zinc/32/63/51/571326351.db2.gz MPASWNXCMKODDS-UHFFFAOYSA-N 0 0 353.403 3.821 40 30 FHEBRN CCc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(C)cc3)[C@@]2(C#N)COC)cc1 ZINC000225656203 571337690 /nfs/dbraw/zinc/33/76/90/571337690.db2.gz ZXLUHYLSZXMKSA-NJYVYQBISA-N 0 0 369.486 3.654 40 30 FHEBRN Cc1ccc(COc2nn(Cc3ccccc3F)c(N)c2C#N)cc1C ZINC000225841445 571338650 /nfs/dbraw/zinc/33/86/50/571338650.db2.gz ZJOFMCPDJIRUBV-UHFFFAOYSA-N 0 0 350.397 3.720 40 30 FHEBRN CCCO[C@@]1(C(=O)Nc2ccc(OC(C)=O)cc2C#N)CCC[C@@H](C)C1 ZINC000225855480 571338790 /nfs/dbraw/zinc/33/87/90/571338790.db2.gz OFEBCWNMHLQMDV-VLIAUNLRSA-N 0 0 358.438 3.798 40 30 FHEBRN N#Cc1cc(N)c(Oc2ccc3c(c2)OCO3)n1Cc1ccc(F)cc1 ZINC000225886545 571338920 /nfs/dbraw/zinc/33/89/20/571338920.db2.gz XRMRVAYVHRIABB-UHFFFAOYSA-N 0 0 351.337 3.650 40 30 FHEBRN C[C@H]1CCc2c(C#N)c(NC(=S)NC(=O)c3cccs3)sc2C1 ZINC000003096996 571344637 /nfs/dbraw/zinc/34/46/37/571344637.db2.gz AFUXRRZLOZKMTN-VIFPVBQESA-N 0 0 361.517 3.933 40 30 FHEBRN COc1ccc(Br)c(/C=N/c2ccc(NC(C)=O)cc2)c1O ZINC000003141677 571345057 /nfs/dbraw/zinc/34/50/57/571345057.db2.gz ZCZLLOCPJFUTLC-GIJQJNRQSA-N 0 0 363.211 3.872 40 30 FHEBRN Cc1cc2cc(C#N)c(SCC(=O)NCc3ccco3)nc2cc1C ZINC000034791532 210247431 /nfs/dbraw/zinc/24/74/31/210247431.db2.gz BSZXUZBMOXZBIC-UHFFFAOYSA-N 0 0 351.431 3.725 40 30 FHEBRN C=CCOC(=O)c1ccc(-c2ccc(I)cc2)o1 ZINC000216768720 210157411 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COc1ccccc1NCN1C(=O)S/C(=C/c2ccc(C#N)cc2)C1=O ZINC000059457331 263419729 /nfs/dbraw/zinc/41/97/29/263419729.db2.gz GBKGHBSNCPSLCQ-LICLKQGHSA-N 0 0 365.414 3.673 40 30 FHEBRN CN(C)c1ccc(/N=C\c2ccc(O)c(I)c2)cc1 ZINC000408904260 263505632 /nfs/dbraw/zinc/50/56/32/263505632.db2.gz HEQKOGWBIZUOEL-YVLHZVERSA-N 0 0 366.202 3.813 40 30 FHEBRN COCCN1C(=O)/C(=C/c2ccco2)S/C1=N\c1ccc(OC)cc1 ZINC000408931923 263507491 /nfs/dbraw/zinc/50/74/91/263507491.db2.gz SCQWKISCFHBJKI-CEVXTBJXSA-N 0 0 358.419 3.539 40 30 FHEBRN CCOc1cccc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)c1O ZINC000408962994 263510398 /nfs/dbraw/zinc/51/03/98/263510398.db2.gz WYVOJVQOVZIASL-XNTDXEJSSA-N 0 0 358.394 3.822 40 30 FHEBRN COc1ccc([N+](=O)[O-])cc1/C=C1/SC(=Nc2ccc(F)cc2)NC1=O ZINC000408967894 263511660 /nfs/dbraw/zinc/51/16/60/263511660.db2.gz XYRZUNTTZGQUGV-OQLLNIDSSA-N 0 0 373.365 3.634 40 30 FHEBRN CC(C)c1ccc(/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)cc1 ZINC000409248977 263546585 /nfs/dbraw/zinc/54/65/85/263546585.db2.gz 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CCOC(=O)c1cccc(/N=C\c2ccc(N3CCOCC3)c(F)c2)c1 ZINC000409146164 570732888 /nfs/dbraw/zinc/73/28/88/570732888.db2.gz JZXGMONOXKESSZ-HMAPJEAMSA-N 0 0 356.397 3.590 40 30 FHEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1 ZINC000409308781 570749222 /nfs/dbraw/zinc/74/92/22/570749222.db2.gz YLGBKUXUSJZHJY-UHFFFAOYSA-N 0 0 356.223 3.604 40 30 FHEBRN CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccn1 ZINC000409305137 570749588 /nfs/dbraw/zinc/74/95/88/570749588.db2.gz LVURAJNSQWHIHV-UHFFFAOYSA-N 0 0 371.238 3.560 40 30 FHEBRN O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc2c(c1)OCO2 ZINC000409406385 570758169 /nfs/dbraw/zinc/75/81/69/570758169.db2.gz QIQFZMMTQNGNMC-UHFFFAOYSA-N 0 0 369.380 3.674 40 30 FHEBRN CCNC(=S)N=NCc1ccc(OCc2ccccc2)c(OCC)c1 ZINC000001929351 570766706 /nfs/dbraw/zinc/76/67/06/570766706.db2.gz QSWRXFBAFOKDGR-FYJGNVAPSA-N 0 0 357.479 3.894 40 30 FHEBRN C=CCSC1=NN2[C@@H](c3cccs3)Nc3ccccc3[C@H]2C(=O)N1 ZINC000588229382 570782985 /nfs/dbraw/zinc/78/29/85/570782985.db2.gz ZDNQVKPNXIUZQK-GJZGRUSLSA-N 0 0 356.476 3.536 40 30 FHEBRN C=CCn1nnnc1NCc1cc(Cl)ccc1OCc1ccccc1F ZINC000006856397 570786968 /nfs/dbraw/zinc/78/69/68/570786968.db2.gz QTGNZQZREUFDBX-UHFFFAOYSA-N 0 0 373.819 3.843 40 30 FHEBRN CC(C)CCOc1ccc([C@@H]2C3C(=O)C[C@H](C)CC3=Nc3ncnn32)cc1 ZINC000010339492 570803519 /nfs/dbraw/zinc/80/35/19/570803519.db2.gz KIJJPXKWFWNSTO-JLTOFOAXSA-N 0 0 366.465 3.971 40 30 FHEBRN C=CCN(c1ccc(C(=O)N[C@H](C)CC)cc1)S(=O)(=O)c1ccccc1 ZINC000260565648 570820792 /nfs/dbraw/zinc/82/07/92/570820792.db2.gz RMDUHGQNLOSALN-MRXNPFEDSA-N 0 0 372.490 3.596 40 30 FHEBRN CCOc1ccc2ccccc2c1/C=N/N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2CC1 ZINC000004473970 570897736 /nfs/dbraw/zinc/89/77/36/570897736.db2.gz WCNOMTXXYDUQJZ-KYZQYKSOSA-N 0 0 374.440 3.770 40 30 FHEBRN CCOc1cc2c(cc1O)/C(=N\OC)C[C@@H]1[C@H]3CC[C@H](O)[C@]3(C)CC[C@H]21 ZINC000038180745 571084945 /nfs/dbraw/zinc/08/49/45/571084945.db2.gz UEBKXOVVEDPLRF-MGOOYTPNSA-N 0 0 359.466 3.816 40 30 FHEBRN C=CCc1cc(/C=C2\S/C(=N\CC)N(CC)C2=O)cc(OC)c1OC 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Cc1ccc2cc(/C=N/NS(=O)(=O)c3ccccc3)c(Cl)nc2c1 ZINC000006675211 571310431 /nfs/dbraw/zinc/31/04/31/571310431.db2.gz UKBDMSYDYPRZPT-YBFXNURJSA-N 0 0 359.838 3.509 40 30 FHEBRN COc1cccc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1O ZINC000105147617 571310874 /nfs/dbraw/zinc/31/08/74/571310874.db2.gz IHIGTVDTHRAYFF-UWVJOHFNSA-N 0 0 355.272 3.774 40 30 FHEBRN CCOc1cc(/C=N\O)cc(Cl)c1OCC(=O)Nc1ccccc1F ZINC000106659406 571310889 /nfs/dbraw/zinc/31/08/89/571310889.db2.gz BZLOEWQIGBCZGE-UKWGHVSLSA-N 0 0 366.776 3.703 40 30 FHEBRN CCOc1cc(/C=N\OCC(=O)Nc2ccc(C)cc2C)ccc1OC ZINC000107897427 571310932 /nfs/dbraw/zinc/31/09/32/571310932.db2.gz RDMKLWGIDHGPMN-MTJSOVHGSA-N 0 0 356.422 3.700 40 30 FHEBRN Cc1ccc2cc(C#N)c(NCCNC(=O)Nc3ccccc3C)nc2c1 ZINC000020151176 571328115 /nfs/dbraw/zinc/32/81/15/571328115.db2.gz GDBHJKUKKPPCGL-UHFFFAOYSA-N 0 0 359.433 3.957 40 30 FHEBRN CC[C@@H](Sc1nc2c(cc1C#N)C[C@H](C)CC2)C(=O)Nc1cc(C)on1 ZINC000002479329 571337109 /nfs/dbraw/zinc/33/71/09/571337109.db2.gz 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571344762 /nfs/dbraw/zinc/34/47/62/571344762.db2.gz BRDAFAKLAPWDNJ-UHFFFAOYSA-O 0 0 366.547 3.733 40 30 FHEBRN C#CCOc1c(Cc2ccccc2)c(C)nc2cc(C3CCOCC3)nn21 ZINC000019578450 210157740 /nfs/dbraw/zinc/15/77/40/210157740.db2.gz SSLIJZWDPZRYFR-UHFFFAOYSA-N 0 0 361.445 3.535 40 30 FHEBRN C=CCN1C(=O)[C@@H](C(=O)Nc2ccccc2)[C@H]2C[C@]1(C)Oc1ccccc12 ZINC000000798158 210147646 /nfs/dbraw/zinc/14/76/46/210147646.db2.gz OPCBTWZIBXRBKH-KPLVRAHFSA-N 0 0 362.429 3.552 40 30 FHEBRN CC#CC(=O)Nc1cc2c(cn1)ncnc2Nc1ccc(F)c(Cl)c1 ZINC000013682420 210144514 /nfs/dbraw/zinc/14/45/14/210144514.db2.gz DLPSDPPZXRJQOY-UHFFFAOYSA-N 0 0 355.760 3.523 40 30 in-vitro FHEBRN C=CCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@H]1c1ccc(O)cc1 ZINC000013635094 210143271 /nfs/dbraw/zinc/14/32/71/210143271.db2.gz YISJHWONYYUCGX-IBGZPJMESA-N 0 0 361.401 3.760 40 30 FHEBRN N#Cc1ccccc1Nc1cc(C(F)(F)F)nc(NC2CCCCC2)n1 ZINC000329050042 210133171 /nfs/dbraw/zinc/13/31/71/210133171.db2.gz USBOIGHXWJAJBI-UHFFFAOYSA-N 0 0 361.371 3.699 40 30 FHEBRN 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C=C(C)[C@@H]1CCC2=C[C@@H](C[C@@]3(C)O[C@H]3c3cc(C(=O)OC)c(o3)C1)OC2=O ZINC000005158339 219657418 /nfs/dbraw/zinc/65/74/18/219657418.db2.gz PPHCYWKQJLNLQQ-RYWIOVNQSA-N 0 0 372.417 3.667 40 30 FHEBRN CCOc1cc(/C=C2\S/C(=N\c3ccc(OC)cc3)NC2=O)ccc1O ZINC000005214579 219661711 /nfs/dbraw/zinc/66/17/11/219661711.db2.gz UXIGUGQDDIWPBA-BOPFTXTBSA-N 0 0 370.430 3.691 40 30 FHEBRN N#Cc1ccccc1Nc1cc(-c2ccncc2)nc(NC2CCCCC2)n1 ZINC000329069437 223131897 /nfs/dbraw/zinc/13/18/97/223131897.db2.gz YXZADNCXAGVIDY-UHFFFAOYSA-N 0 0 370.460 3.742 40 30 FHEBRN C=CCC1=C[C@](OC)([C@@H](C)Cc2ccc3c(c2)OCO3)C(OC)=CC1=O ZINC000013480171 220069535 /nfs/dbraw/zinc/06/95/35/220069535.db2.gz SMOHLDSEWHACKE-QKKBWIMNSA-N 0 0 356.418 3.595 40 30 biogenic,in-vitro FHEBRN O=C1c2ccccc2C(=O)C(NN=c2[nH]c3ccccc3s2)=C1Cl ZINC000016989992 220200428 /nfs/dbraw/zinc/20/04/28/220200428.db2.gz FMBZIBKDXXZONG-UHFFFAOYSA-N 0 0 355.806 3.742 40 30 FHEBRN CCN(CC)c1ccc([C@H]2C3C(=O)C[C@@H](C)CC3=Nc3nc(C)nn32)cc1 ZINC000019959706 220308837 /nfs/dbraw/zinc/30/88/37/220308837.db2.gz GFBHDWRSJFRKMY-RBZFPXEDSA-N 0 0 365.481 3.701 40 30 FHEBRN C[C@@H](O/N=C/c1cccs1)C(=O)Nc1ccc(Br)cc1 ZINC000021034552 220348997 /nfs/dbraw/zinc/34/89/97/220348997.db2.gz QCARSAJVLXQWMZ-VCBXAZPMSA-N 0 0 353.241 3.888 40 30 FHEBRN C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)C(=O)C[C@@]21C ZINC000030729248 220625082 /nfs/dbraw/zinc/62/50/82/220625082.db2.gz XRYZUTZZFFLDKN-MWTXUKJESA-N 0 0 350.886 3.810 40 30 in-vitro FHEBRN O=C1c2ccccc2C(=O)C2=C1N[C@H](c1ccccc1)[C@H](c1ccccc1)N2 ZINC000033849440 220750992 /nfs/dbraw/zinc/75/09/92/220750992.db2.gz AZNNWZQEWUQLGD-BGYRXZFFSA-N 0 0 366.420 3.953 40 30 FHEBRN CC[C@H](Sc1ncccn1)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000039425501 220862725 /nfs/dbraw/zinc/86/27/25/220862725.db2.gz PZGMSZXKIVUJGO-ZDUSSCGKSA-N 0 0 358.492 3.798 40 30 FHEBRN Cc1nnc(/N=C2\S/C(=C\c3ccnc4ccccc34)C(=O)N2C)s1 ZINC000054360869 221053439 /nfs/dbraw/zinc/05/34/39/221053439.db2.gz QUNBWJIXQWVJLC-YPFSYJIWSA-N 0 0 367.459 3.629 40 30 FHEBRN Fc1c(F)c(F)c(C=NNc2cc(N3CCCCC3)ncn2)c(F)c1F ZINC000005003231 132255683 /nfs/dbraw/zinc/25/56/83/132255683.db2.gz YIHJJZXSLUUCNF-HCBMXOAHSA-N 0 0 371.313 3.608 40 30 FHEBRN CCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OC)c(O)c3)S2)cc1 ZINC000096483361 222121628 /nfs/dbraw/zinc/12/16/28/222121628.db2.gz VFVGAAUBALUVQQ-BOPFTXTBSA-N 0 0 354.431 3.855 40 30 FHEBRN CC1=NN(c2ccccc2)C(=O)C1=NOC(=O)Nc1cccc(Cl)c1 ZINC000100149882 222237369 /nfs/dbraw/zinc/23/73/69/222237369.db2.gz BEQDQZLERMKKGJ-RCCKNPSSSA-N 0 0 356.769 3.667 40 30 FHEBRN CC(=CNC=C(C)C(=O)C#Cc1ccccc1)C(=O)C#Cc1ccccc1 ZINC000100955171 222257448 /nfs/dbraw/zinc/25/74/48/222257448.db2.gz YSIGHAZUGZEUCL-XPWSMXQVSA-N 0 0 353.421 3.625 40 30 FHEBRN CCOc1cc(/C=C2\S/C(=N\c3cccc(OC)c3)NC2=O)ccc1O ZINC000005214578 263339294 /nfs/dbraw/zinc/33/92/94/263339294.db2.gz ZDNCWSOOTCGHQW-YVLHZVERSA-N 0 0 370.430 3.691 40 30 FHEBRN CCOC1CCN(CC(=O)Nc2nnc(C3CCCCC3)s2)CC1 ZINC000019715552 263375506 /nfs/dbraw/zinc/37/55/06/263375506.db2.gz ZYOKWHODFAWKDS-UHFFFAOYSA-N 0 0 352.504 3.675 40 30 FHEBRN COc1ccc(Cc2nnc(SCc3cccc(C#N)c3)o2)cc1OC ZINC000020759994 263381585 /nfs/dbraw/zinc/38/15/85/263381585.db2.gz XLJUMQWWQGBZGD-UHFFFAOYSA-N 0 0 367.430 3.842 40 30 FHEBRN C=C(COC(=O)C(C)C)[C@@H]1Oc2cc(C(C)=O)ccc2[C@H]1OC(=O)C(C)C ZINC000031165975 263390985 /nfs/dbraw/zinc/39/09/85/263390985.db2.gz CPDCJXCECPCPNL-RBUKOAKNSA-N 0 0 374.433 3.646 40 30 biogenic,in-vitro FHEBRN Cc1cc(/C=N/c2ccc(F)cc2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000408966060 263510535 /nfs/dbraw/zinc/51/05/35/263510535.db2.gz LFNYSDBSPFRGQC-WSDLNYQXSA-N 0 0 371.437 3.631 40 30 FHEBRN COc1cc2c(cc1/C=C1/SC(=Nc3ccccc3)N(C)C1=O)OCO2 ZINC000409091897 263525622 /nfs/dbraw/zinc/52/56/22/263525622.db2.gz VNXKLLDLEPKVTC-LIVKFUFGSA-N 0 0 368.414 3.658 40 30 FHEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=C/C=C/c1ccco1 ZINC000409297609 263547989 /nfs/dbraw/zinc/54/79/89/263547989.db2.gz UGFQSLGRTDJGRV-MPGSHMRJSA-N 0 0 358.195 3.608 40 30 FHEBRN C#CCn1c(C)c(/C=N/NCc2ccc(OC)c(OC)c2)c2ccccc21 ZINC000020196034 518338719 /nfs/dbraw/zinc/33/87/19/518338719.db2.gz GMJHLDBUIHSPDU-BUVRLJJBSA-N 0 0 361.445 3.724 40 30 FHEBRN C/C(=N/Cc1ccccc1)c1cc(C(=O)NCc2ccccc2)c(=O)[nH]c1C ZINC000004494426 518448569 /nfs/dbraw/zinc/44/85/69/518448569.db2.gz OZLHKGPGGZIKNC-JLPGSUDCSA-N 0 0 373.456 3.623 40 30 FHEBRN C=CCN(c1ccc(Cl)c(C(=O)OC)c1)S(=O)(=O)c1ccccc1 ZINC000224675539 518810704 /nfs/dbraw/zinc/81/07/04/518810704.db2.gz SLYGJEWRBGLKLS-UHFFFAOYSA-N 0 0 365.838 3.508 40 30 FHEBRN C=CCN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1 ZINC000224663399 518814240 /nfs/dbraw/zinc/81/42/40/518814240.db2.gz SWLCESHHQBXYNS-UHFFFAOYSA-N 0 0 352.253 3.830 40 30 FHEBRN C=CCN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000224889661 518815810 /nfs/dbraw/zinc/81/58/10/518815810.db2.gz CCVXYRKQAOXVQA-UHFFFAOYSA-N 0 0 364.854 3.680 40 30 FHEBRN C=CCN(c1cccc(F)c1)S(=O)(=O)c1ccc(Br)cc1 ZINC000224733564 518816045 /nfs/dbraw/zinc/81/60/45/518816045.db2.gz BKJVDUYZVCJASN-UHFFFAOYSA-N 0 0 370.243 3.970 40 30 FHEBRN C=CCOc1cccc(NC(=S)NCCN(C)c2ccc(OC)cc2)c1 ZINC000225799114 519057501 /nfs/dbraw/zinc/05/75/01/519057501.db2.gz VIFJZAJAEVMRDV-UHFFFAOYSA-N 0 0 371.506 3.683 40 30 FHEBRN C=CCc1cc(C(=O)N[C@H](C)c2ccc(OC)c(OC)c2)ccc1OC ZINC000020045277 519127555 /nfs/dbraw/zinc/12/75/55/519127555.db2.gz YDYMDBDPDJGRRH-CQSZACIVSA-N 0 0 355.434 3.932 40 30 FHEBRN CC(C)C(OC(=O)c1ccc(NCC2=CC(=O)C=CC2=O)cc1)C(C)C ZINC000001647890 519548388 /nfs/dbraw/zinc/54/83/88/519548388.db2.gz INTVTEMVYKAJMJ-UHFFFAOYSA-N 0 0 355.434 3.570 40 30 FHEBRN CCCCOc1ccc(/C(C)=N\NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000016739934 520852881 /nfs/dbraw/zinc/85/28/81/520852881.db2.gz PMMDWGVUZRPFGY-SILNSSARSA-N 0 0 360.479 3.876 40 30 FHEBRN COc1cc(CN=Nc2ccccn2)ccc1OCc1ccccc1C#N ZINC000005738385 521994010 /nfs/dbraw/zinc/99/40/10/521994010.db2.gz WDFXKYIKDCCWMQ-ZVHZXABRSA-N 0 0 358.401 3.987 40 30 FHEBRN Cc1c(Cl)cccc1NN=C1c2ccccc2N(C2CSC2)C1=O ZINC000223718248 525758455 /nfs/dbraw/zinc/75/84/55/525758455.db2.gz DSRKBPICPGWVAM-FXBPSFAMSA-N 0 0 357.866 3.927 40 30 FHEBRN COCCC(=O)[C@@]12O[C@@H]1C[C@@H]1[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000257198367 560042001 /nfs/dbraw/zinc/04/20/01/560042001.db2.gz DLURJPMDGSFIIF-JNJNGYKKSA-N 0 0 374.521 3.663 40 30 biogenic,in-vitro FHEBRN O=C1ON=C(c2ccc(Br)cc2)/C1=C/c1ccc2c(c1)OCO2 ZINC000012374473 560211728 /nfs/dbraw/zinc/21/17/28/560211728.db2.gz JEBVEWIZLLHQIY-QPEQYQDCSA-N 0 0 372.174 3.522 40 30 biogenic,in-vitro FHEBRN C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCC ZINC000223342274 570491172 /nfs/dbraw/zinc/49/11/72/570491172.db2.gz NMJATSKSYOIODK-NRFANRHFSA-N 0 0 350.462 3.859 40 30 FHEBRN COc1ccc(/C=N/n2c(=O)c3ccccc3nc2-c2ccccc2)cc1 ZINC000001848168 570508900 /nfs/dbraw/zinc/50/89/00/570508900.db2.gz ZXFSJSIQVPUEIZ-HZHRSRAPSA-N 0 0 355.397 3.954 40 30 FHEBRN CC(=O)Nc1ccccc1SCC(=O)Nc1cc(Cl)ccc1C#N ZINC000014152480 570517556 /nfs/dbraw/zinc/51/75/56/570517556.db2.gz AWSTWLOMUAKGDK-UHFFFAOYSA-N 0 0 359.838 3.901 40 30 FHEBRN C=CCOc1cccc(CN(C)S(=O)(=O)c2c(C)cc(C)cc2C)c1 ZINC000223720784 570541432 /nfs/dbraw/zinc/54/14/32/570541432.db2.gz CAQHEOSGRLSAEF-UHFFFAOYSA-N 0 0 359.491 3.997 40 30 FHEBRN CN(C)c1ccc(C(Br)N=Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000004235762 570581877 /nfs/dbraw/zinc/58/18/77/570581877.db2.gz MNLSYABWFCWILX-SDXDJHTJSA-N 0 0 363.215 3.829 40 30 FHEBRN N#CC(=NNc1cccc(C(F)(F)F)c1)c1nc2ccccc2c(=O)[nH]1 ZINC000004701711 570602044 /nfs/dbraw/zinc/60/20/44/570602044.db2.gz GATZMYJYTPPUTF-QFEZKATASA-N 0 0 357.295 3.694 40 30 FHEBRN C[C@@H]1c2nnc(C3CCCC3)n2CCN1C(=O)N[C@H](C1CC1)C(F)(F)F ZINC000329586437 570618377 /nfs/dbraw/zinc/61/83/77/570618377.db2.gz WVCCIRMOJUNUTB-ZWNOBZJWSA-N 0 0 371.407 3.567 40 30 FHEBRN COc1ccc(/C=C2\S/C(=N\c3ccccc3F)NC2=O)cc1OC ZINC000005376477 570625537 /nfs/dbraw/zinc/62/55/37/570625537.db2.gz NFLYDTABRLWCIK-YBEGLDIGSA-N 0 0 358.394 3.735 40 30 FHEBRN COC(=O)c1ccc(/C=C2\S/C(=N\c3cc(C)ccc3C)NC2=O)cc1 ZINC000005376882 570625608 /nfs/dbraw/zinc/62/56/08/570625608.db2.gz DXJLPBABJNGWEH-BOPFTXTBSA-N 0 0 366.442 3.982 40 30 FHEBRN COc1cc(CN=Nc2ccc(C(F)(F)F)cn2)cc(OC)c1OC ZINC000005586371 570631603 /nfs/dbraw/zinc/63/16/03/570631603.db2.gz JMHAMKGOIZHLCU-ODCIPOBUSA-N 0 0 355.316 3.572 40 30 FHEBRN CC(=O)C1=C(Nc2ccccc2)C[C@@](C)(O)[C@@H](C(C)=O)[C@@H]1c1ccco1 ZINC000003999055 570663428 /nfs/dbraw/zinc/66/34/28/570663428.db2.gz OUCQPFCLFGZBQQ-QHAWAJNXSA-N 0 0 353.418 3.678 40 30 FHEBRN N#Cc1c2c(sc1NC(=O)[C@@H]1CC(c3ccc(Cl)cc3)=NO1)CCC2 ZINC000004505122 570669008 /nfs/dbraw/zinc/66/90/08/570669008.db2.gz AEFXRPVFILOSAE-HNNXBMFYSA-N 0 0 371.849 3.894 40 30 FHEBRN C=CCOC(=O)c1ccc2c(c1)C(=O)N(c1cccc3ccccc31)C2=O ZINC000005003291 570675103 /nfs/dbraw/zinc/67/51/03/570675103.db2.gz NNZCSIKMFQEAST-UHFFFAOYSA-N 0 0 357.365 3.983 40 30 FHEBRN Cc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c(C)n1-c1ccccc1 ZINC000408773571 570685440 /nfs/dbraw/zinc/68/54/40/570685440.db2.gz RKUWBTLYHKTRKC-KGENOOAVSA-N 0 0 367.474 3.715 40 30 FHEBRN O=[N+]([O-])c1cc2c(cc1/C=N/NCc1c(Cl)cccc1Cl)OCO2 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COc1ccc(OC)c([C@H]2C(C(C)=O)C(C)=Nc3nc4ccccc4n32)c1 ZINC000020797116 220341779 /nfs/dbraw/zinc/34/17/79/220341779.db2.gz HQHOCDVUOAJOPM-FQEVSTJZSA-N 0 0 363.417 3.931 40 30 FHEBRN CCN(CC)S(=O)(=O)c1ccc(N=NC2=CC(C)CC(C)(C)C2)nc1 ZINC000021759671 220365902 /nfs/dbraw/zinc/36/59/02/220365902.db2.gz QRMVSUVASFTPIO-HKWRFOASSA-N 0 0 364.515 3.646 40 30 FHEBRN CSc1nc2n(n1)[C@H](c1ccc(SC)cc1)C1C(=O)C[C@@H](C)CC1=N2 ZINC000022608328 220390598 /nfs/dbraw/zinc/39/05/98/220390598.db2.gz PNUDYMLODGJNLJ-MGPLVRAMSA-N 0 0 372.519 3.990 40 30 FHEBRN Cc1ccsc1[C@@H]1C2C(=O)C[C@H](c3ccco3)CC2=Nc2ncnn21 ZINC000022608712 220391672 /nfs/dbraw/zinc/39/16/72/220391672.db2.gz FSQMMTFWANCZJS-BZNIZROVSA-N 0 0 352.419 3.657 40 30 FHEBRN CCCCCCCCCCSCCOCCOCCOCCO ZINC000059740567 221126993 /nfs/dbraw/zinc/12/69/93/221126993.db2.gz YXIPVWIPVBDBDG-UHFFFAOYSA-N 0 0 350.565 3.902 40 30 FHEBRN O=S1(=O)CC[C@@H](/N=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1 ZINC000100310020 222241878 /nfs/dbraw/zinc/24/18/78/222241878.db2.gz 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CCOc1ccccc1/N=C1/NC(=O)/C(=C/c2ccc3c(c2)OCO3)S1 ZINC000006870643 263348076 /nfs/dbraw/zinc/34/80/76/263348076.db2.gz FIXQMXNKARRNCO-YVLHZVERSA-N 0 0 368.414 3.706 40 30 FHEBRN C=C(COC(=O)C(C)C)[C@@H]1Oc2cc(C(C)=O)ccc2[C@@H]1OC(=O)C(C)C ZINC000031165967 263390988 /nfs/dbraw/zinc/39/09/88/263390988.db2.gz CPDCJXCECPCPNL-OALUTQOASA-N 0 0 374.433 3.646 40 30 biogenic,in-vitro FHEBRN C=CCc1cc(C=O)cc(OC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000409093283 263525519 /nfs/dbraw/zinc/52/55/19/263525519.db2.gz ZSXDORPQLAVGMO-UHFFFAOYSA-N 0 0 358.306 3.845 40 30 FHEBRN C#CCOc1ccc(/C=C2/N=C(c3ccccc3Cl)OC2=O)cc1OC ZINC000004997980 518319835 /nfs/dbraw/zinc/31/98/35/518319835.db2.gz BUYRLODDDDBDCN-LFIBNONCSA-N 0 0 367.788 3.705 40 30 FHEBRN C=CCN(Cc1ccc(C(=O)OCC)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000225147885 518778246 /nfs/dbraw/zinc/77/82/46/518778246.db2.gz ZOEIFLIKARBHTH-UHFFFAOYSA-N 0 0 373.474 3.549 40 30 FHEBRN C=CCN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000224793279 518803700 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CCOC(=O)[C@H](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000390823097 521255646 /nfs/dbraw/zinc/25/56/46/521255646.db2.gz SIJWIHVPJIPJGZ-VKHMYHEASA-N 0 0 374.121 3.991 40 30 FHEBRN COc1cc(C(=O)/C=C\c2ccc(OCC#N)cc2)cc(OC)c1OC ZINC000017222057 522052963 /nfs/dbraw/zinc/05/29/63/522052963.db2.gz QJDQGDGYXMOBSA-TWGQIWQCSA-N 0 0 353.374 3.511 40 30 FHEBRN CCn1cc(/C=C/C(=O)c2cc3cc(Br)ccc3oc2=O)cn1 ZINC000225393894 523302011 /nfs/dbraw/zinc/30/20/11/523302011.db2.gz QTVXYJIPNPOBST-HWKANZROSA-N 0 0 373.206 3.668 40 30 FHEBRN COc1ccc(CN/N=C/c2ccc(OC(C)C)c(OC)c2)cc1OC ZINC000020196401 524017915 /nfs/dbraw/zinc/01/79/15/524017915.db2.gz BLHQDFGVNRZEIR-LPYMAVHISA-N 0 0 358.438 3.623 40 30 FHEBRN Cc1ccc(NN=C2c3cc(F)cc(F)c3N(C3CSC3)C2=O)c(C)c1 ZINC000223749245 524914631 /nfs/dbraw/zinc/91/46/31/524914631.db2.gz YSWKGUWLGWHONS-QJOMJCCJSA-N 0 0 373.428 3.860 40 30 FHEBRN COc1ccc2c(C)c(/C=N/NCc3ccc(OC)c(OC)c3)oc2c1 ZINC000020196693 525495402 /nfs/dbraw/zinc/49/54/02/525495402.db2.gz HPTRLQUXWGKIFK-WSDLNYQXSA-N 0 0 354.406 3.891 40 30 FHEBRN COc1cccc(C=Nc2ccc(I)cc2)c1O ZINC000252394242 525863571 /nfs/dbraw/zinc/86/35/71/525863571.db2.gz BTSADZVEHYYJKP-UHFFFAOYSA-N 0 0 353.159 3.756 40 30 FHEBRN Cc1ccc2c(c1)C(=NNc1ccc(C)c(C)c1)C(=O)N2C1CSC1 ZINC000223721639 526136641 /nfs/dbraw/zinc/13/66/41/526136641.db2.gz RPLKHRJMMKIOIP-QOCHGBHMSA-N 0 0 351.475 3.890 40 30 FHEBRN C=CCNC(=O)C1(Cc2ccc(-c3ccncc3)cc2F)CCOCC1 ZINC000257258255 526523789 /nfs/dbraw/zinc/52/37/89/526523789.db2.gz KSZVSXQUOSFEBW-UHFFFAOYSA-N 0 0 354.425 3.529 40 30 FHEBRN N#Cc1ccc(NC(=O)CSc2n[nH]c(-c3ccc(Cl)cc3)n2)cc1 ZINC000019928766 526652759 /nfs/dbraw/zinc/65/27/59/526652759.db2.gz KDDGOMCQTUGGCS-UHFFFAOYSA-N 0 0 369.837 3.728 40 30 FHEBRN N#Cc1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc1C#N ZINC000002570795 526673322 /nfs/dbraw/zinc/67/33/22/526673322.db2.gz REFYBJOBGWSSOH-UHFFFAOYSA-N 0 0 358.188 3.980 40 30 FHEBRN C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCO)[C@@H](OC(=O)C[C@@H](C)CC)[C@H]12 ZINC000198550578 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C=CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1cccc(Cl)c1 ZINC000006562676 263346006 /nfs/dbraw/zinc/34/60/06/263346006.db2.gz ZRSMEJYTXCXIBI-QGZVFWFLSA-N 0 0 358.825 3.802 40 30 FHEBRN C=CCN(c1ccc(C(=O)Nc2cccc(C)c2C)cc1)S(C)(=O)=O ZINC000033560659 263395995 /nfs/dbraw/zinc/39/59/95/263395995.db2.gz IOYPUFHCWGGRTB-UHFFFAOYSA-N 0 0 358.463 3.508 40 30 FHEBRN COCc1c(Br)c(C)nc(N=NCc2ccccc2)c1C#N ZINC000059427854 263419798 /nfs/dbraw/zinc/41/97/98/263419798.db2.gz BPQDQJAYGPTXPA-DJKKODMXSA-N 0 0 359.227 3.617 40 30 FHEBRN COc1ccccc1C=NNc1nc(=O)c2ccccc2n1-c1ccccc1 ZINC000408733327 263492188 /nfs/dbraw/zinc/49/21/88/263492188.db2.gz XKOHPKUEWWQNBC-HZHRSRAPSA-N 0 0 370.412 3.675 40 30 FHEBRN COc1cccc(C=NNc2nc(=O)c3ccccc3n2-c2ccccc2)c1 ZINC000408732640 263492269 /nfs/dbraw/zinc/49/22/69/263492269.db2.gz SYEAMHHKONBVNC-HZHRSRAPSA-N 0 0 370.412 3.675 40 30 FHEBRN CC/N=C1/S/C(=C/c2cc(OC)c(OC)cc2Cl)C(=O)N1CC ZINC000408931929 263507796 /nfs/dbraw/zinc/50/77/96/263507796.db2.gz SELGMQRQVGAZPY-XUVFPMAOSA-N 0 0 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570599134 /nfs/dbraw/zinc/59/91/34/570599134.db2.gz KHVKGYQYNNOCRQ-UHFFFAOYSA-N 0 0 352.799 3.630 40 30 FHEBRN C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)Oc1ccc(C)cc1C ZINC000008049351 570603468 /nfs/dbraw/zinc/60/34/68/570603468.db2.gz MSLUOVDPNFYSAF-MRXNPFEDSA-N 0 0 352.434 3.625 40 30 FHEBRN COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]1CC[C@@]13OC[C@@H](C[C@H]21)[C@@]1(C(C)C)O[C@H]13 ZINC000005104529 570621196 /nfs/dbraw/zinc/62/11/96/570621196.db2.gz JUHNXYHDDHYJAM-PIGALZIESA-N 0 0 362.510 3.965 40 30 FHEBRN Cc1ccc2cc(C#N)c(SCC(=O)Nc3nccs3)nc2c1C ZINC000004849120 570670249 /nfs/dbraw/zinc/67/02/49/570670249.db2.gz NMDMJDOHCFZCNL-UHFFFAOYSA-N 0 0 354.460 3.911 40 30 FHEBRN C=CCOc1c(/C=C2/N=C(c3ccc(F)cc3)OC2=O)cccc1OC ZINC000005000801 570674628 /nfs/dbraw/zinc/67/46/28/570674628.db2.gz GDLCDWOLHMURJS-FOWTUZBSSA-N 0 0 353.349 3.744 40 30 FHEBRN CCOc1cc([C@@H]2NC(=O)N(c3ccccc3)C(C)=C2C(C)=O)ccc1O ZINC000408730143 570682023 /nfs/dbraw/zinc/68/20/23/570682023.db2.gz FSPXPTSZGJYYRZ-FQEVSTJZSA-N 0 0 366.417 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C=C(C)COc1cccc(C(=O)NCCc2ccc(OC)c(OC)c2)c1 ZINC000008570637 518618672 /nfs/dbraw/zinc/61/86/72/518618672.db2.gz XTRGUNQDKNSGCX-UHFFFAOYSA-N 0 0 355.434 3.631 40 30 FHEBRN C=CCN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000224793923 518803270 /nfs/dbraw/zinc/80/32/70/518803270.db2.gz UTVOLKCVHFJCBL-UHFFFAOYSA-N 0 0 361.463 3.702 40 30 FHEBRN C=CCN(c1c(C)cc(C)cc1C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000225033354 518803512 /nfs/dbraw/zinc/80/35/12/518803512.db2.gz KWXQFKGYCGOYGE-UHFFFAOYSA-N 0 0 360.435 3.901 40 30 FHEBRN C=CCN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Br)cc1 ZINC000224729783 518812037 /nfs/dbraw/zinc/81/20/37/518812037.db2.gz QNVPBLWXKMXCIV-UHFFFAOYSA-N 0 0 370.243 3.970 40 30 FHEBRN C=CCN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccc(F)cc1 ZINC000224914500 518812720 /nfs/dbraw/zinc/81/27/20/518812720.db2.gz JLGOKSNHUUALNT-UHFFFAOYSA-N 0 0 355.818 3.869 40 30 FHEBRN C=CCN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000224750540 518812779 /nfs/dbraw/zinc/81/27/79/518812779.db2.gz HESKHKBXJNQLMI-UHFFFAOYSA-N 0 0 366.826 3.938 40 30 FHEBRN C=CCN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000224743913 518815514 /nfs/dbraw/zinc/81/55/14/518815514.db2.gz MEOFVFXIHUKWLQ-UHFFFAOYSA-N 0 0 352.799 3.630 40 30 FHEBRN C=CCOc1ccc(N(CC)S(=O)(=O)c2ccc(OC)c(C)c2)cc1 ZINC000224659915 519038466 /nfs/dbraw/zinc/03/84/66/519038466.db2.gz YJYXJDKJDYJEOF-UHFFFAOYSA-N 0 0 361.463 3.784 40 30 FHEBRN C=CCSc1nnc(NC(=O)[C@@H](C)Oc2ccccc2Cl)s1 ZINC000032061605 519087774 /nfs/dbraw/zinc/08/77/74/519087774.db2.gz GLZNVTVJLNFBBK-SECBINFHSA-N 0 0 355.872 3.876 40 30 FHEBRN C=CCc1ccccc1OCC(=O)Nc1ccc(C(=O)OCCC)cc1 ZINC000001791483 519142345 /nfs/dbraw/zinc/14/23/45/519142345.db2.gz UMVYXBXSPSZHMO-UHFFFAOYSA-N 0 0 353.418 3.999 40 30 FHEBRN CCOc1cc(CNC(=S)Nc2ccc(CC#N)cc2)ccc1OC ZINC000225770349 520706629 /nfs/dbraw/zinc/70/66/29/520706629.db2.gz PGEBDRJLEQVTMM-UHFFFAOYSA-N 0 0 355.463 3.647 40 30 FHEBRN COc1cc(OC)cc(C(=O)O/N=C2\C[C@@H](C)Cc3cc(O)ccc32)c1 ZINC000004474136 522859782 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N#CCc1ccc(NC(=S)NCc2ccc(N3CCCC3)cc2)cc1 ZINC000225423678 526485078 /nfs/dbraw/zinc/48/50/78/526485078.db2.gz BQWMWTKOXDAQJO-UHFFFAOYSA-N 0 0 350.491 3.839 40 30 FHEBRN Cc1nccn1-c1ccc(CNC(=S)Nc2ccc(CC#N)cc2)cc1 ZINC000225456986 527374168 /nfs/dbraw/zinc/37/41/68/527374168.db2.gz AGNXJBINFYZDDW-UHFFFAOYSA-N 0 0 361.474 3.733 40 30 FHEBRN Cc1nccn1-c1ccccc1CNC(=S)Nc1ccc(CC#N)cc1 ZINC000225449688 527386611 /nfs/dbraw/zinc/38/66/11/527386611.db2.gz BBABZBCQXZKGCB-UHFFFAOYSA-N 0 0 361.474 3.733 40 30 FHEBRN C[C@@H]1CC(=O)C2=C(O1)O[C@]1(C)CC[C@@H]3C(C)(C)CC(=O)C(=O)[C@]3(C)[C@@H]1C2 ZINC000514288108 560035480 /nfs/dbraw/zinc/03/54/80/560035480.db2.gz ORKFUAJHKSRPFC-BXVVKSFMSA-N 0 0 360.450 3.838 40 30 biogenic,in-vitro FHEBRN Cc1ccc(S(=O)(=O)N/N=C(/c2cccs2)c2ccccc2)cc1 ZINC000001711630 570505322 /nfs/dbraw/zinc/50/53/22/570505322.db2.gz RKPCHPKUHJRDOT-VHEBQXMUSA-N 0 0 356.472 3.787 40 30 FHEBRN C=CCn1c(CCCCCCC)nnc1SCC(=O)N(CC)CC ZINC000408560974 570555092 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367.401 3.501 40 30 FHEBRN O=C1N/C(=N/N=C\c2ccco2)S[C@@H]1Cc1cc(Cl)ccc1Cl ZINC000004866440 570672282 /nfs/dbraw/zinc/67/22/82/570672282.db2.gz WZHOLXVPAMJGMH-KURMNSRBSA-N 0 0 368.245 3.751 40 30 FHEBRN O=C1Nc2ccc(Br)cc2C1=NNc1ccc(Cl)cc1 ZINC000007892919 570674792 /nfs/dbraw/zinc/67/47/92/570674792.db2.gz PVIIIPIZFCUNTI-UHFFFAOYSA-N 0 0 350.603 3.871 40 30 FHEBRN C=CCN1C(=O)/C(=C\c2ccc(C)cc2)C(=O)N(c2ccccc2)C1=S ZINC000408730324 570682006 /nfs/dbraw/zinc/68/20/06/570682006.db2.gz PSHVOVKJMNKROA-NBVRZTHBSA-N 0 0 362.454 3.725 40 30 FHEBRN CC(C)OC(=O)[C@@H]1CC=CC[C@@H]1C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000005633293 570682779 /nfs/dbraw/zinc/68/27/79/570682779.db2.gz VTMBQXBMZVAOJR-LSDHHAIUSA-N 0 0 372.490 3.971 40 30 FHEBRN CC(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000408732515 570684871 /nfs/dbraw/zinc/68/48/71/570684871.db2.gz WCLDCASSZKQWPU-SFHVURJKSA-N 0 0 367.430 3.894 40 30 FHEBRN C/N=C1\S/C(=C\c2ccc(Sc3nc4ccccc4[nH]3)o2)C(=O)N1C ZINC000408780784 570686752 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CCOc1ccccc1/N=C1/NC(=O)/C(=C\c2ccc(OC)cc2)S1 ZINC000012032389 570714571 /nfs/dbraw/zinc/71/45/71/570714571.db2.gz GNSJPYAMKHPRDK-SFQUDFHCSA-N 0 0 354.431 3.986 40 30 FHEBRN Cc1csc(N=NCc2ccc(OS(=O)(=O)c3ccccc3)cc2)n1 ZINC000409059350 570717110 /nfs/dbraw/zinc/71/71/10/570717110.db2.gz MPKYPVHTDFRTMR-WOJGMQOQSA-N 0 0 373.459 3.665 40 30 FHEBRN C=CCc1cc(CO)cc(OCC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000409117977 570727461 /nfs/dbraw/zinc/72/74/61/570727461.db2.gz RXFIFJUWFTVVGI-UHFFFAOYSA-N 0 0 374.349 3.915 40 30 FHEBRN Cc1ccc(/N=C\c2ccc(OCC(=O)OC(C)C)cc2)cc1[N+](=O)[O-] ZINC000409187520 570736462 /nfs/dbraw/zinc/73/64/62/570736462.db2.gz RLLGTPVNOXGIAT-JAIQZWGSSA-N 0 0 356.378 3.984 40 30 FHEBRN O=C1CSC(=S)N1/N=C\c1ccccc1OCc1ccccc1F ZINC000409328804 570750457 /nfs/dbraw/zinc/75/04/57/570750457.db2.gz BBEFTBDTMVHFJU-OCKHKDLRSA-N 0 0 360.435 3.599 40 30 FHEBRN O=c1[nH]c2ccccc2c(=O)n1N=Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000409356079 570753470 /nfs/dbraw/zinc/75/34/70/570753470.db2.gz FGZPWNYMWKGBDL-UHFFFAOYSA-N 0 0 365.776 3.898 40 30 FHEBRN C=CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)cc1 ZINC000103717935 570771458 /nfs/dbraw/zinc/77/14/58/570771458.db2.gz OBDUPUIMCQSOHW-CQSZACIVSA-N 0 0 370.836 3.896 40 30 FHEBRN NC(=S)N=NCc1cccc(OCc2ccc(Br)cc2)c1 ZINC000006132540 570779126 /nfs/dbraw/zinc/77/91/26/570779126.db2.gz JKIBJPJBJOMNDS-GIJQJNRQSA-N 0 0 364.268 3.607 40 30 FHEBRN Cc1cccc([C@H]2C3C(=O)C[C@@H](C)CC3=Nc3nc(C(F)(F)F)nn32)c1 ZINC000014165009 570845035 /nfs/dbraw/zinc/84/50/35/570845035.db2.gz KRCXDGREQPWMQR-BONVTDFDSA-N 0 0 362.355 3.873 40 30 FHEBRN CCOc1cc(/C=C2\C(C)=NN(c3ccccc3)C2=O)ccc1OCC#N ZINC000208787390 570861354 /nfs/dbraw/zinc/86/13/54/570861354.db2.gz LGIKFTSTTZUHLM-QGOAFFKASA-N 0 0 361.401 3.794 40 30 FHEBRN S=C(N/N=C\c1ccc(Cl)cc1)N/N=C\c1ccc(Cl)cc1 ZINC000033381822 571064959 /nfs/dbraw/zinc/06/49/59/571064959.db2.gz IMPWGGGRTFHXJR-JZAWIKSFSA-N 0 0 351.262 3.826 40 30 FHEBRN COc1cc(C=NNc2ccc([N+](=O)[O-])cc2)cc(Br)c1O ZINC000083316240 571100840 /nfs/dbraw/zinc/10/08/40/571100840.db2.gz CCYPVLNXMHQBLV-PXNMLYILSA-N 0 0 366.171 3.518 40 30 FHEBRN CC1CCC2(CC1)C(=O)N[C@]1(C=C[C@@H](C)CC1)[C@]2(O)C#Cc1ccccc1 ZINC000004983833 571102403 /nfs/dbraw/zinc/10/24/03/571102403.db2.gz VNPKXGXTANPGCD-HAZYRPKRSA-N 0 0 363.501 3.820 40 30 FHEBRN COC(C[C@@](C)(O)C#CC[C@@](C)(O)/C=C/C1=C(C)CCCC1(C)C)OC ZINC000004692565 571102474 /nfs/dbraw/zinc/10/24/74/571102474.db2.gz IJDJVBPHFBCKAX-SBBLWSMMSA-N 0 0 364.526 3.974 40 30 FHEBRN C=CCn1c2nnc(SCc3cccc(F)c3)n2c2ccccc2c1=O ZINC000005277505 571102816 /nfs/dbraw/zinc/10/28/16/571102816.db2.gz YIDABUXMTPWEMH-UHFFFAOYSA-N 0 0 366.421 3.662 40 30 FHEBRN C=CCn1nnnc1NCc1ccccc1OCc1ccccc1Cl ZINC000006856491 571104044 /nfs/dbraw/zinc/10/40/44/571104044.db2.gz UMEVIFLDDRMQNF-UHFFFAOYSA-N 0 0 355.829 3.704 40 30 FHEBRN C=CCC1(CC=C)CCN1C(=O)c1cc(-c2c(C)nn(CC)c2C)n[nH]1 ZINC000012147550 571117678 /nfs/dbraw/zinc/11/76/78/571117678.db2.gz MEZLLUWPGYZMLJ-UHFFFAOYSA-N 0 0 353.470 3.647 40 30 FHEBRN 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