smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC#CC(=O)N1CCc2c3ccccc3[nH]c2[C@@H]1c1cc(F)ccc1F ZINC000012433203 203853964 /nfs/dbraw/zinc/85/39/64/203853964.db2.gz VWBSEHBQBVEJBB-NRFANRHFSA-N 0 0 350.368 3.944 10 30 FHEERN C/C(=C\C(=O)[C@H](C)CCC[C@]1(C)OC/C(=C/CO)CC[C@H]1O)C(C)C ZINC000016343417 203924972 /nfs/dbraw/zinc/92/49/72/203924972.db2.gz CFWFJIRDZVFKJB-GRZKGYEASA-N 0 0 352.515 3.813 10 30 in-vitro FHEERN CCOC(=O)c1sc(NC(=O)/C=C/c2ccccc2OC)c(C#N)c1C ZINC000001924738 204022303 /nfs/dbraw/zinc/02/23/03/204022303.db2.gz RSVGETGCLPRCTD-MDZDMXLPSA-N 0 0 370.430 3.765 10 30 FHEERN O=C(C=Cc1ccccc1)c1cccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)c1 ZINC000004380379 204137509 /nfs/dbraw/zinc/13/75/09/204137509.db2.gz CSVYPIWJKSQCLC-IMRLSRLASA-N 0 0 369.420 3.894 10 30 FHEERN CCN1C(=O)C(C#N)=C(C)C(=NNc2ccc(Cl)cc2[N+](=O)[O-])C1=O ZINC000005688644 204220351 /nfs/dbraw/zinc/22/03/51/204220351.db2.gz BBVOMHRLNCRXRH-VHEBQXMUSA-N 0 0 361.745 3.731 10 30 FHEERN COC(=O)c1ccc(/N=C2\S/C(=C/c3ccc(F)cc3)C(=O)N2C)cc1 ZINC000008617788 204337143 /nfs/dbraw/zinc/33/71/43/204337143.db2.gz WMUXJAKNXKAQNZ-BRQLWOPXSA-N 0 0 370.405 3.846 10 30 FHEERN C[C@H]1CCc2c(C#N)c(NC(=O)COc3ccc(C=O)cc3)sc2C1 ZINC000019989424 204713338 /nfs/dbraw/zinc/71/33/38/204713338.db2.gz GCTDWAIFTFDZJD-LBPRGKRZSA-N 0 0 354.431 3.575 10 30 FHEERN Cc1cc(C)cc(C/N=C2/NC(=O)/C(=C\c3ccccc3[N+](=O)[O-])S2)c1 ZINC000059432557 205281181 /nfs/dbraw/zinc/28/11/81/205281181.db2.gz ALPCAHLWQHYCGA-LICLKQGHSA-N 0 0 367.430 3.972 10 30 FHEERN Cc1cccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3cccc(F)c3)S2)c1 ZINC000100263330 205942011 /nfs/dbraw/zinc/94/20/11/205942011.db2.gz CVHMTPACGGKFDF-BWORXHKJSA-N 0 0 371.437 3.724 10 30 FHEERN N#Cc1cn(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)c2ccccc12 ZINC000226362861 206123094 /nfs/dbraw/zinc/12/30/94/206123094.db2.gz LJDUFYHEALRTFG-UHFFFAOYSA-N 0 0 360.373 3.710 10 30 FHEERN COc1ccc(/C=C\C(=O)c2cn(C)nc2C)cc1Cn1cc(Cl)cn1 ZINC000035679330 523435978 /nfs/dbraw/zinc/43/59/78/523435978.db2.gz LFALUYIWPIYCIX-XQRVVYSFSA-N 0 0 370.840 3.531 10 30 FHEERN C=CCC[C@@H](C(=O)N[C@@H]1CCc2nc(C(C)C)nn2C1)c1ccccc1 ZINC000186294845 567899758 /nfs/dbraw/zinc/89/97/58/567899758.db2.gz KDCZWZWMUAFPGM-QZTJIDSGSA-N 0 0 352.482 3.583 10 30 FHEERN O=C(Nc1ccc(F)c([N+](=O)[O-])c1)C(F)(F)C(F)(F)C(F)(F)F ZINC000002172835 570515937 /nfs/dbraw/zinc/51/59/37/570515937.db2.gz RSVSDZXIAIZHPJ-UHFFFAOYSA-N 0 0 352.137 3.505 10 30 FHEERN CC(C)c1noc([C@H](NC(=O)N[C@H](C)c2ccco2)C2CCOCC2)n1 ZINC000328619104 571324467 /nfs/dbraw/zinc/32/44/67/571324467.db2.gz FLQJQWZUZFKPKH-IUODEOHRSA-N 0 0 362.430 3.519 10 30 FHEERN 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 ZINC000001531633 291074264 /nfs/dbraw/zinc/07/42/64/291074264.db2.gz VJFUPGQZSXIULQ-NJQNAUMSSA-N 0 0 372.461 3.711 10 30 biogenic,in-vitro FHEERN COc1ccc(OC)c(NC2=NC(C)(C)Cc3cc(OC)c(OC)cc32)c1 ZINC000003902678 204114866 /nfs/dbraw/zinc/11/48/66/204114866.db2.gz JJVZZLUOCQUQJW-UHFFFAOYSA-N 0 0 370.449 3.724 10 30 FHEERN CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@H]3CC[C@H](OC(C)=O)[C@@]3(C)C[C@H]3O[C@]231 ZINC000004280507 204130391 /nfs/dbraw/zinc/13/03/91/204130391.db2.gz RTQHUAHEQACVGY-BTOHRNCKSA-N 0 0 370.445 3.520 10 30 FHEERN O=C(c1ccccc1)c1ccc(/N=C2/C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1 ZINC000004963728 204181411 /nfs/dbraw/zinc/18/14/11/204181411.db2.gz IKIXCBNNXPZDCM-UHFFFAOYSA-N 0 0 371.352 3.899 10 30 FHEERN CCOc1ccc(CN=Nc2nnc3c4ccccc4n(CC)c3n2)cc1 ZINC000005737545 204223472 /nfs/dbraw/zinc/22/34/72/204223472.db2.gz WXTSTRHBIKXSCS-FYJGNVAPSA-N 0 0 360.421 3.844 10 30 FHEERN COc1ccc(OC)c(-c2[nH]c3c(C#N)cnn3c2NCCC(C)C)c1 ZINC000006768649 204268659 /nfs/dbraw/zinc/26/86/59/204268659.db2.gz SXFCQJBHBIAVID-UHFFFAOYSA-N 0 0 353.426 3.676 10 30 FHEERN CC(C)CC(=O)C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(F)cc1 ZINC000040358853 205066681 /nfs/dbraw/zinc/06/66/81/205066681.db2.gz LUOMTNPJYHOZBP-SFHVURJKSA-N 0 0 357.381 3.930 10 30 FHEERN N#Cc1c2nc3ccccc3n2c(NCCCn2ccnc2)c2c1CCCC2 ZINC000047163506 205143023 /nfs/dbraw/zinc/14/30/23/205143023.db2.gz QOSYJZXWLKZDKJ-UHFFFAOYSA-N 0 0 370.460 3.937 10 30 FHEERN Ic1cccc(NC2=NC3(CCCC3)CS2)c1 ZINC000053044721 205190532 /nfs/dbraw/zinc/19/05/32/205190532.db2.gz XDQOYUHEGVHZRP-UHFFFAOYSA-N 0 0 358.248 3.928 10 30 FHEERN N#Cc1ccc(C(=O)Nc2cnn(Cc3c(F)cccc3Cl)c2)cc1 ZINC000032609692 206511272 /nfs/dbraw/zinc/51/12/72/206511272.db2.gz BEIOSAXRPGTWAQ-UHFFFAOYSA-N 0 0 354.772 3.848 10 30 FHEERN COc1cccc(/C=N\N2CCN(Cc3ccccc3Cl)CC2)c1OC ZINC000019771339 263376415 /nfs/dbraw/zinc/37/64/15/263376415.db2.gz DGRXTLONKAMYOY-HMAPJEAMSA-N 0 0 373.884 3.509 10 30 FHEERN COc1ccc(/C=N\n2cnnc2SCc2ccc(C)cc2)c(OC)c1 ZINC000033282840 263395302 /nfs/dbraw/zinc/39/53/02/263395302.db2.gz OJKPQWWPKQTYAG-NHDPSOOVSA-N 0 0 368.462 3.778 10 30 FHEERN CCN(CC)c1ccc(/C=N\NC(=S)Nc2ccc(C)cc2)c(O)c1 ZINC000095938547 263429698 /nfs/dbraw/zinc/42/96/98/263429698.db2.gz YFKJWWZHAJLYHA-MOSHPQCFSA-N 0 0 356.495 3.867 10 30 FHEERN C=CCc1ccccc1OCc1ccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)o1 ZINC000027983993 519147188 /nfs/dbraw/zinc/14/71/88/519147188.db2.gz KMLCWRMTNLXLIW-HZPDHXFCSA-N 0 0 355.434 3.837 10 30 FHEERN CCOCCOC(=NC(=O)c1cccs1)NCCCc1ccccc1 ZINC000004873906 519972519 /nfs/dbraw/zinc/97/25/19/519972519.db2.gz NFYAGEZSLYHNIL-UHFFFAOYSA-N 0 0 360.479 3.520 10 30 FHEERN COc1ccc(O)c(C=NNc2nnc(SCc3cccc(C)c3)[nH]2)c1 ZINC000006317245 524723243 /nfs/dbraw/zinc/72/32/43/524723243.db2.gz ZGSALBXAVCGELH-VXLYETTFSA-N 0 0 369.450 3.566 10 30 FHEERN COc1cccc(/C=N\N2CCN(c3ccc(Cl)cc3)CC2)c1OC ZINC000013895035 570795399 /nfs/dbraw/zinc/79/53/99/570795399.db2.gz LAXLCTCMHRQYLM-STZFKDTASA-N 0 0 359.857 3.513 10 30 FHEERN O=C(N=C(NCc1ccccn1)Nc1ccc(F)cc1)c1cccc(F)c1 ZINC000046126466 570927115 /nfs/dbraw/zinc/92/71/15/570927115.db2.gz JWSNIRHYNRYTRT-UHFFFAOYSA-N 0 0 366.371 3.758 10 30 FHEERN OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl ZINC000103536516 571072098 /nfs/dbraw/zinc/07/20/98/571072098.db2.gz YOZILOHZPSQOCU-UHFFFAOYSA-N 0 0 366.529 3.987 10 30 FHEERN CC#CC(=O)N1CCc2c3ccccc3[nH]c2[C@H]1c1cc(F)ccc1F ZINC000012433205 571100480 /nfs/dbraw/zinc/10/04/80/571100480.db2.gz VWBSEHBQBVEJBB-OAQYLSRUSA-N 0 0 350.368 3.944 10 30 FHEERN CC[C@@H](C)C(=O)O[C@@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O ZINC000013328097 291076475 /nfs/dbraw/zinc/07/64/75/291076475.db2.gz ODQATBANLZCROD-PXAZEXFGSA-N 0 0 372.417 3.717 10 30 biogenic,in-vitro FHEERN C=C(C)COc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 ZINC000009812869 203851431 /nfs/dbraw/zinc/85/14/31/203851431.db2.gz LIXKUOZUNYJMGK-UHFFFAOYSA-N 0 0 357.322 3.710 10 30 FHEERN CCc1ccc(/C=N/N2C(=O)c3cccc4cc([N+](=O)[O-])cc(c43)C2=O)cc1 ZINC000002631969 204047549 /nfs/dbraw/zinc/04/75/49/204047549.db2.gz VMKZUKXZHKENFD-WSDLNYQXSA-N 0 0 373.368 3.941 10 30 FHEERN CC1CCN(S(=O)(=O)c2ccc(/N=C\c3ccc(F)cc3)cc2)CC1 ZINC000005791820 204225965 /nfs/dbraw/zinc/22/59/65/204225965.db2.gz PEDWMLXKWVJGFQ-STZFKDTASA-N 0 0 360.454 3.997 10 30 FHEERN CC(=O)CSc1nc2c(c(-c3ccccc3Cl)c1C#N)CN(C)CC2 ZINC000040570062 205073198 /nfs/dbraw/zinc/07/31/98/205073198.db2.gz NOERDWJYBSPYBW-UHFFFAOYSA-N 0 0 371.893 3.943 10 30 FHEERN CCN(CC)c1ccc(C(=O)n2cc(C#N)c3ccccc32)cc1[N+](=O)[O-] ZINC000226362698 206124391 /nfs/dbraw/zinc/12/43/91/206124391.db2.gz IRGABMSWIHIVRO-UHFFFAOYSA-N 0 0 362.389 3.956 10 30 FHEERN N#Cc1cccc(C(=O)Nc2nn(Cc3ccc(F)cc3)cc2Cl)c1 ZINC000032610595 206511923 /nfs/dbraw/zinc/51/19/23/206511923.db2.gz IJEMJUSSMDWJKP-UHFFFAOYSA-N 0 0 354.772 3.848 10 30 FHEERN O=C1CCCC2=C1[C@H](c1ccccc1)N=C(Nc1nc3ccccc3o1)N2 ZINC000022276750 220381832 /nfs/dbraw/zinc/38/18/32/220381832.db2.gz NUFKVTASOYCYME-IBGZPJMESA-N 0 0 358.401 3.947 10 30 FHEERN C=CCn1c(=O)c(Nc2ccccc2)nnc1SCc1cccs1 ZINC000028538803 519153945 /nfs/dbraw/zinc/15/39/45/519153945.db2.gz PVKYLFUACXANIV-UHFFFAOYSA-N 0 0 356.476 3.922 10 30 FHEERN C[C@@H]1CCC[C@@H]1NC(=O)N1CCC2(C[C@@H]2N(C)Cc2nccs2)CC1 ZINC000328627477 524321621 /nfs/dbraw/zinc/32/16/21/524321621.db2.gz GGYARMHVMOVTPI-PMPSAXMXSA-N 0 0 362.543 3.532 10 30 FHEERN C=CCC[C@H](C(=O)N[C@@H]1CCc2nc(C(C)C)nn2C1)c1ccccc1 ZINC000186294807 567899605 /nfs/dbraw/zinc/89/96/05/567899605.db2.gz KDCZWZWMUAFPGM-MSOLQXFVSA-N 0 0 352.482 3.583 10 30 FHEERN C[C@H](NS(=O)(=O)Cc1cccc(C#N)c1)c1ccc(F)cc1Cl ZINC000128758753 568266194 /nfs/dbraw/zinc/26/61/94/568266194.db2.gz BRTHLTGNXVJRMH-NSHDSACASA-N 0 0 352.818 3.531 10 30 FHEERN NS(=O)(=O)c1ccc(/N=C/c2cccc(OCc3ccccc3)c2)cc1 ZINC000001227935 570495370 /nfs/dbraw/zinc/49/53/70/570495370.db2.gz KRVZINSUMBLWET-HYARGMPZSA-N 0 0 366.442 3.664 10 30 FHEERN C=CCN(C(=O)CSc1nncn2c3ccoc3cc12)c1ccccc1 ZINC000006893945 571253680 /nfs/dbraw/zinc/25/36/80/571253680.db2.gz DWDGMZWLYWHYJM-UHFFFAOYSA-N 0 0 364.430 3.787 10 30 FHEERN O=[N+]([O-])c1ccc(/C=N/C2=NN(c3cccc(C(F)(F)F)c3)CC2)o1 ZINC000003166693 204080915 /nfs/dbraw/zinc/08/09/15/204080915.db2.gz IJKVMUHDRAVEQI-DJKKODMXSA-N 0 0 352.272 3.849 10 30 FHEERN CCOC(=O)[C@H]1C(=O)C=C(c2cccs2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000004918999 204175918 /nfs/dbraw/zinc/17/59/18/204175918.db2.gz XHZUCXYTXLIPDT-MAUKXSAKSA-N 0 0 371.414 3.976 10 30 FHEERN CC1CCN(S(=O)(=O)c2ccc(/N=C\c3ccccc3O)cc2)CC1 ZINC000005791842 204225932 /nfs/dbraw/zinc/22/59/32/204225932.db2.gz QXMIZVCXZBMIQX-ZHZULCJRSA-N 0 0 358.463 3.563 10 30 FHEERN Cc1ncc(CO)c(C=NNc2c(Cl)cc(Cl)cc2Cl)c1O ZINC000006184216 204239473 /nfs/dbraw/zinc/23/94/73/204239473.db2.gz QKKHUQBZIWQWBH-PTXOJBNSSA-N 0 0 360.628 3.994 10 30 FHEERN CCN1C(=O)C(C#N)=C(C)C(=NNc2ccccc2Br)C1=O ZINC000009880278 204385041 /nfs/dbraw/zinc/38/50/41/204385041.db2.gz LKODREIFEDFRAG-VHEBQXMUSA-N 0 0 361.199 3.932 10 30 FHEERN C/C(=N/NC(=S)NCc1ccccc1)c1cccc(Br)c1 ZINC000013133130 204523688 /nfs/dbraw/zinc/52/36/88/204523688.db2.gz VEZHCVAZNDLXQA-UNOMPAQXSA-N 0 0 362.296 3.837 10 30 FHEERN N#Cc1ccc(F)c(COc2ccc(I)cc2)c1 ZINC000036804817 205022624 /nfs/dbraw/zinc/02/26/24/205022624.db2.gz VXVLCVRJOWOYKB-UHFFFAOYSA-N 0 0 353.134 3.881 10 30 FHEERN N#CC1(NC(=O)c2cccc(I)c2)CCCCCC1 ZINC000040221572 205062500 /nfs/dbraw/zinc/06/25/00/205062500.db2.gz ZZYWJWMXIVSHBX-UHFFFAOYSA-N 0 0 368.218 3.638 10 30 FHEERN CCn1c2ccc(Cl)cc2c2nnc(N=NCc3ccccc3O)nc21 ZINC000040827553 205082272 /nfs/dbraw/zinc/08/22/72/205082272.db2.gz UWEHMVYGHNLOGN-KEBDBYFISA-N 0 0 366.812 3.804 10 30 FHEERN CCN(Cc1ccccc1C#N)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000042753781 205097991 /nfs/dbraw/zinc/09/79/91/205097991.db2.gz WTHWCVGZJUPJTM-UHFFFAOYSA-N 0 0 371.481 3.554 10 30 FHEERN CC1(C)CC(=O)C2=C(C1)NC(c1cnccn1)=N[C@H]2c1ccccc1Cl ZINC000045388198 205120933 /nfs/dbraw/zinc/12/09/33/205120933.db2.gz KJWRKZMVEWLVFA-SFHVURJKSA-N 0 0 366.852 3.864 10 30 FHEERN C#CCOC(=O)c1ccc2[nH]c(-c3ccc(Br)cc3)nc2c1 ZINC000226235604 206119744 /nfs/dbraw/zinc/11/97/44/206119744.db2.gz HNLKCXPVWLQQFV-UHFFFAOYSA-N 0 0 355.191 3.782 10 30 FHEERN COc1cc(/C=N/N2CCOCC2)ccc1OCc1ccc(Cl)cc1 ZINC000005505260 521986799 /nfs/dbraw/zinc/98/67/99/521986799.db2.gz SYIHSJNRNLSMPT-FYJGNVAPSA-N 0 0 360.841 3.594 10 30 FHEERN N#Cc1ccccc1Oc1ccccc1C(=O)NC[C@@H]1CCCC[C@@H]1O ZINC000182016031 568466174 /nfs/dbraw/zinc/46/61/74/568466174.db2.gz HUVHINCYOUVBNR-WMZOPIPTSA-N 0 0 350.418 3.631 10 30 FHEERN COc1ccc(/C=N\N2CCN(c3ccc(Cl)cc3)CC2)c(OC)c1 ZINC000013895676 570795494 /nfs/dbraw/zinc/79/54/94/570795494.db2.gz AFDKAGABVFBRLL-STZFKDTASA-N 0 0 359.857 3.513 10 30 FHEERN CN1CCc2c(sc3nc(SCC#N)n(C4CCCCC4)c(=O)c23)C1 ZINC000020220193 570914019 /nfs/dbraw/zinc/91/40/19/570914019.db2.gz DFBFRSQGGCDRGS-UHFFFAOYSA-N 0 0 374.535 3.567 10 30 FHEERN COc1c(NC(=O)[C@@H]2C[C@]23CCOc2ccc(Cl)cc23)c(C)nn1C ZINC000328608126 571324083 /nfs/dbraw/zinc/32/40/83/571324083.db2.gz YBTZBZGRJDTJJT-UGSOOPFHSA-N 0 0 361.829 3.719 10 30 FHEERN C=CCNC(=O)c1cc(Cl)cc(Cl)c1I ZINC000045479867 203783273 /nfs/dbraw/zinc/78/32/73/203783273.db2.gz WNZWGTKJJCCFBQ-UHFFFAOYSA-N 0 0 355.990 3.514 10 30 FHEERN C=C(Br)CNC(=O)c1cc2cccc(Br)c2o1 ZINC000049280608 203793797 /nfs/dbraw/zinc/79/37/97/203793797.db2.gz VSRVCKBMSRDCKF-UHFFFAOYSA-N 0 0 359.017 3.834 10 30 FHEERN O=C(On1c(=O)c2ccccc2nc1C1CCCCC1)c1ccc(F)cc1 ZINC000003900938 204113794 /nfs/dbraw/zinc/11/37/94/204113794.db2.gz DNUGJOWRYAPUDC-UHFFFAOYSA-N 0 0 366.392 3.852 10 30 FHEERN Cc1ccccc1/C=N/N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c32)C1=O ZINC000003404641 204097953 /nfs/dbraw/zinc/09/79/53/204097953.db2.gz POAUQHAAWHHJBC-SRZZPIQSSA-N 0 0 359.341 3.687 10 30 FHEERN CCOC(=O)[C@@H]1C(=O)C=C(c2cccs2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000004919016 204177450 /nfs/dbraw/zinc/17/74/50/204177450.db2.gz XHZUCXYTXLIPDT-QAPCUYQASA-N 0 0 371.414 3.976 10 30 FHEERN COC(=O)Cc1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1 ZINC000038345288 205040686 /nfs/dbraw/zinc/04/06/86/205040686.db2.gz LGPFHQVEKXEUBO-UHFFFAOYSA-N 0 0 361.357 3.648 10 30 FHEERN CCOC(=O)c1cnc2c(C#N)cccc2c1Nc1ccc([N+](=O)[O-])cc1 ZINC000040308780 205066887 /nfs/dbraw/zinc/06/68/87/205066887.db2.gz RSEMAKOFZBIDJU-UHFFFAOYSA-N 0 0 362.345 3.935 10 30 FHEERN CCCCc1ccc(Nc2ncnc(N(CCC#N)CCC#N)c2N)cc1 ZINC000040680009 205076183 /nfs/dbraw/zinc/07/61/83/205076183.db2.gz HKPHXPRIYRKLHR-UHFFFAOYSA-N 0 0 363.469 3.779 10 30 FHEERN CCNC(=S)N/N=C/c1cn(CCOc2ccccc2)c2ccccc12 ZINC000058822827 205279308 /nfs/dbraw/zinc/27/93/08/205279308.db2.gz IOHAHNXPGMIBCH-HYARGMPZSA-N 0 0 366.490 3.538 10 30 FHEERN N/C(=N/O)c1ccc2c(c1)N(C1CCCC1)C(=O)c1ccccc1S2 ZINC000065335565 205337600 /nfs/dbraw/zinc/33/76/00/205337600.db2.gz WNJKQEXABXCBOD-UHFFFAOYSA-N 0 0 353.447 3.835 10 30 FHEERN CC1CCN(S(=O)(=O)c2ccc(/N=C/c3ccc(F)cc3)cc2)CC1 ZINC000100042207 205938700 /nfs/dbraw/zinc/93/87/00/205938700.db2.gz PEDWMLXKWVJGFQ-KGENOOAVSA-N 0 0 360.454 3.997 10 30 FHEERN N#Cc1cn(C(=O)c2ccc(I)cc2)c2ccccc12 ZINC000226361446 206123433 /nfs/dbraw/zinc/12/34/33/206123433.db2.gz HNSJGUMANCJTGN-UHFFFAOYSA-N 0 0 372.165 3.806 10 30 FHEERN N#Cc1cn(C(=O)c2ccc([N+](=O)[O-])cc2Br)c2ccccc12 ZINC000226362339 206123906 /nfs/dbraw/zinc/12/39/06/206123906.db2.gz AVOZHJVMWUKUBW-UHFFFAOYSA-N 0 0 370.162 3.872 10 30 FHEERN C=CCOC(=O)c1cc(NC(=O)C(F)(F)F)ccc1N1CCCC[C@@H]1C ZINC000226278958 132375005 /nfs/dbraw/zinc/37/50/05/132375005.db2.gz CUBHBVRKLPRTMM-LBPRGKRZSA-N 0 0 370.371 3.909 10 30 FHEERN C=CCN1CCN(c2nc3ccccc3c(OCCCCCC)n2)CC1 ZINC000033895936 518868205 /nfs/dbraw/zinc/86/82/05/518868205.db2.gz CBCPNSWFQYHJSR-UHFFFAOYSA-N 0 0 354.498 3.897 10 30 FHEERN C=CCc1ccccc1OCc1ccc(C(=O)N(C)Cc2ccnn2C)o1 ZINC000028236783 519146556 /nfs/dbraw/zinc/14/65/56/519146556.db2.gz VDVPXLNFNYJBQW-UHFFFAOYSA-N 0 0 365.433 3.593 10 30 FHEERN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ncccc1C ZINC000253495194 520495613 /nfs/dbraw/zinc/49/56/13/520495613.db2.gz HWQXDPIXGXHROB-SFHVURJKSA-N 0 0 354.450 3.557 10 30 FHEERN COc1ccc(/C=N\n2cnnc2SCc2ccc(C)cc2)cc1OC ZINC000033345994 523460767 /nfs/dbraw/zinc/46/07/67/523460767.db2.gz AQNAZVQGLQZMMB-NHDPSOOVSA-N 0 0 368.462 3.778 10 30 FHEERN COc1ccc(/C=N\n2cnnc2SCc2ccccc2Cl)cc1O ZINC000001917922 523461849 /nfs/dbraw/zinc/46/18/49/523461849.db2.gz HNAAHWQPUFYFRL-UKWGHVSLSA-N 0 0 374.853 3.820 10 30 FHEERN COc1ccccc1N1CCN(/C=C\C(=O)c2ccc(C)cc2C)CC1 ZINC000083319506 524542131 /nfs/dbraw/zinc/54/21/31/524542131.db2.gz OYCDBXYALFDSKZ-KHPPLWFESA-N 0 0 350.462 3.831 10 30 FHEERN C[C@H](N[C@@H](C)c1ccccc1Br)C(=O)Nc1cccc(C#N)c1 ZINC000032791834 568405441 /nfs/dbraw/zinc/40/54/41/568405441.db2.gz BLHRHDZKZLCQHW-STQMWFEESA-N 0 0 372.266 3.999 10 30 FHEERN O=C(NCCc1cscn1)[C@H]1CCO[C@@H]1c1cnn(-c2ccccc2)c1 ZINC000328605472 571323877 /nfs/dbraw/zinc/32/38/77/571323877.db2.gz NWZFWRPQGADCKP-ZWKOTPCHSA-N 0 0 368.462 3.606 10 30 FHEERN COc1ccc2c(c1)[C@]1(C[C@@H]1C(=O)NCc1ccc3c(c1)OCO3)CCO2 ZINC000328608423 571324081 /nfs/dbraw/zinc/32/40/81/571324081.db2.gz YYSHHBGLITXJNX-IIBYNOLFSA-N 0 0 367.401 3.621 10 30 FHEERN CCCCCCCC/C=C\CCCC(=O)[C@H](C(=O)[O-])[C@H](O)C[N+](C)(C)C ZINC000604973092 717185346 /nfs/dbraw/zinc/18/53/46/717185346.db2.gz WEMJFILCCBQDPC-NRHNMFRMSA-O 0 0 370.554 3.801 10 30 FHEERN CCCCCCCC/C=C\CCCC(=O)[C@@H](C(=O)[O-])[C@H](O)C[N+](C)(C)C ZINC000604973093 717185522 /nfs/dbraw/zinc/18/55/22/717185522.db2.gz WEMJFILCCBQDPC-NZAJQASQSA-O 0 0 370.554 3.801 10 30 FHEERN CCOc1cccc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2)c1O ZINC000001473739 204009703 /nfs/dbraw/zinc/00/97/03/204009703.db2.gz XWQDBQLKQGCJJV-GRSHGNNSSA-N 0 0 374.853 3.874 10 30 FHEERN O=C(C=Cc1ccccc1)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)c1 ZINC000004380380 204137111 /nfs/dbraw/zinc/13/71/11/204137111.db2.gz CSVYPIWJKSQCLC-FYTYKKFISA-N 0 0 369.420 3.894 10 30 FHEERN N#Cc1ccc(COn2c(=O)c3ccccc3nc2-c2ccccc2)cc1 ZINC000005516882 204213058 /nfs/dbraw/zinc/21/30/58/204213058.db2.gz DSXAJTOSMLVNDT-UHFFFAOYSA-N 0 0 353.381 3.564 10 30 FHEERN CCCOc1c(I)cc(Br)cc1C#N ZINC000005952097 204232721 /nfs/dbraw/zinc/23/27/21/204232721.db2.gz OGCOXTICVCCZBW-UHFFFAOYSA-N 0 0 365.996 3.714 10 30 FHEERN O=C1C[C@@H](c2ccco2)CC2=Nc3ncnn3[C@H](/C=C/c3ccccc3)C12 ZINC000008516139 204333945 /nfs/dbraw/zinc/33/39/45/204333945.db2.gz BSHLUNFNFDRPHK-IVAPMYIESA-N 0 0 358.401 3.952 10 30 FHEERN CC1CCN(C(=O)c2ccc(NC=C3C(=O)CC(C)(C)CC3=O)cc2)CC1 ZINC000010012867 204388902 /nfs/dbraw/zinc/38/89/02/204388902.db2.gz GJSNSWOSSUEPSO-UHFFFAOYSA-N 0 0 368.477 3.813 10 30 FHEERN COc1ccccc1/C=N/c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 ZINC000100040248 205937617 /nfs/dbraw/zinc/93/76/17/205937617.db2.gz LGTPSAXULLEOGV-RCCKNPSSSA-N 0 0 372.490 3.866 10 30 FHEERN CCN(CC)c1ccc([N+](=O)[O-])cc1C(=O)n1cc(C#N)c2ccccc21 ZINC000226362846 206122752 /nfs/dbraw/zinc/12/27/52/206122752.db2.gz GUPKQDVBKJUYGE-UHFFFAOYSA-N 0 0 362.389 3.956 10 30 FHEERN COc1ccc(Br)cc1C(=O)n1cc(C#N)c2ccccc21 ZINC000226361530 206123491 /nfs/dbraw/zinc/12/34/91/206123491.db2.gz IAHAOIUPZFLIJW-UHFFFAOYSA-N 0 0 355.191 3.973 10 30 FHEERN C=CCOc1cc(C)c2c(c1C)[C@H](O)[C@@H]([C@H](C)C(=O)N(CC)CC)CC2 ZINC000004222587 206171800 /nfs/dbraw/zinc/17/18/00/206171800.db2.gz BMCULPTWSXDPQL-RRMPHLOHSA-N 0 0 359.510 3.969 10 30 FHEERN N#Cc1ccc(C(=O)Nc2nn(Cc3ccc(F)cc3)cc2Cl)cc1 ZINC000032610015 206511231 /nfs/dbraw/zinc/51/12/31/206511231.db2.gz SCTWPWRKBHOIIS-UHFFFAOYSA-N 0 0 354.772 3.848 10 30 FHEERN C=CCC[C@@H](C[NH+]1CCC(C(=O)[O-])CC1)Oc1nccc2ccccc21 ZINC000072408032 263424568 /nfs/dbraw/zinc/42/45/68/263424568.db2.gz QHAHQGGNIZTVRS-SFHVURJKSA-N 0 0 354.450 3.745 10 30 FHEERN CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2ccc(C#N)cc12 ZINC000001098865 571146184 /nfs/dbraw/zinc/14/61/84/571146184.db2.gz FAWFQPHORDTLAV-UHFFFAOYSA-N 0 0 352.777 3.872 10 30 FHEERN COc1ccc2c(c1)[C@]1(C[C@@H]1C(=O)NCc1nc(C)c(C)s1)CCO2 ZINC000328603353 571323766 /nfs/dbraw/zinc/32/37/66/571323766.db2.gz FVGDDQVMHNQWDH-DNVCBOLYSA-N 0 0 358.463 3.965 10 30 FHEERN CC(C)c1nnc(CNC(=O)[C@H]2C[C@@]23CC(C)(C)Oc2ccccc23)n1C ZINC000328605418 571323838 /nfs/dbraw/zinc/32/38/38/571323838.db2.gz NJJIKYDFNMEBHF-VFNWGFHPSA-N 0 0 368.481 3.914 10 30 FHEERN O=[N+]([O-])c1ccc(-c2ccc(/C=N/NC(=S)NC3CCCCC3)o2)cc1 ZINC000003278951 204087226 /nfs/dbraw/zinc/08/72/26/204087226.db2.gz GMEXBNCTLYAVCX-XDHOZWIPSA-N 0 0 372.450 3.986 10 30 FHEERN Cn1c2ccccc2[nH]c1=NN=Cc1cc([N+](=O)[O-])ccc1OC(F)F ZINC000005072502 204190487 /nfs/dbraw/zinc/19/04/87/204190487.db2.gz HOGNZVZTZCTNNN-DJKKODMXSA-N 0 0 361.308 3.529 10 30 FHEERN Cc1ccc(/N=C2\S/C(=C\c3ccccc3[N+](=O)[O-])C(=O)N2C)c(O)c1 ZINC000016936136 204644666 /nfs/dbraw/zinc/64/46/66/204644666.db2.gz IEEMHXRBMBNMOV-OHBWFZAWSA-N 0 0 369.402 3.843 10 30 FHEERN C=CCOC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(C)cc1)C2=O ZINC000039754548 205131182 /nfs/dbraw/zinc/13/11/82/205131182.db2.gz XVNZGFURPGGYLM-ODLFYWEKSA-N 0 0 350.370 3.719 10 30 FHEERN N#Cc1cn(S(=O)(=O)c2ccccc2)c2ncc(-c3cccs3)cc12 ZINC000095937209 205795571 /nfs/dbraw/zinc/79/55/71/205795571.db2.gz VGMQLGAUEGRBAX-UHFFFAOYSA-N 0 0 365.439 3.873 10 30 FHEERN Cc1ccc(NS(=O)(=O)c2ccc(-c3ccc(/C=N/O)o3)cc2)cc1 ZINC000226306476 206120245 /nfs/dbraw/zinc/12/02/45/206120245.db2.gz CANSMBZQURAWOT-XDHOZWIPSA-N 0 0 356.403 3.864 10 30 FHEERN N#Cc1cn(C(=O)c2cccc(I)c2)c2ccccc12 ZINC000226361443 206124125 /nfs/dbraw/zinc/12/41/25/206124125.db2.gz MLYSZNRYYREQFC-UHFFFAOYSA-N 0 0 372.165 3.806 10 30 FHEERN CSc1nc(C)c2c(c1C#N)C[C@](C)(O)[C@H](C(C)=O)[C@@H]2c1ccccc1 ZINC000169387023 206131382 /nfs/dbraw/zinc/13/13/82/206131382.db2.gz GUNVAGIUMQIFOK-SBHAEUEKSA-N 0 0 366.486 3.628 10 30 FHEERN CSc1nc(C)c2c(c1C#N)C[C@](C)(O)[C@H](C(C)=O)[C@@H]2c1ccc(C)o1 ZINC000170622475 206132366 /nfs/dbraw/zinc/13/23/66/206132366.db2.gz NMFCIOIXSJMYQL-GGPKGHCWSA-N 0 0 370.474 3.529 10 30 FHEERN CCOCCOC(=NC(=O)c1ccc(C(F)(F)F)cc1)N[C@@H](C)CC ZINC000004717132 263336416 /nfs/dbraw/zinc/33/64/16/263336416.db2.gz DSBCVNHFXSEWMZ-LBPRGKRZSA-N 0 0 360.376 3.643 10 30 FHEERN C=CCOc1ccc(-c2nc(C(=O)NCCc3ccccn3)cs2)cc1 ZINC000034711676 519007739 /nfs/dbraw/zinc/00/77/39/519007739.db2.gz OHPRVJIXEQONBF-UHFFFAOYSA-N 0 0 365.458 3.742 10 30 FHEERN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ncccc1C ZINC000253495193 520494031 /nfs/dbraw/zinc/49/40/31/520494031.db2.gz HWQXDPIXGXHROB-GOSISDBHSA-N 0 0 354.450 3.557 10 30 FHEERN CCOC(=O)[C@@H](S)Cc1ccc(OCCc2ccc(CC)cn2)cc1 ZINC000065748834 521085135 /nfs/dbraw/zinc/08/51/35/521085135.db2.gz ATYWGCSTAHNAKQ-IBGZPJMESA-N 0 0 359.491 3.670 10 30 in-vitro FHEERN CC[C@@H](C)C(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O ZINC000002512372 521927327 /nfs/dbraw/zinc/92/73/27/521927327.db2.gz ODQATBANLZCROD-SJKOYZFVSA-N 0 0 372.417 3.717 10 30 FHEERN Cc1ccc(C(=NOS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)cc1 ZINC000306146382 526012529 /nfs/dbraw/zinc/01/25/29/526012529.db2.gz GHAOMANCFBUXTJ-UHFFFAOYSA-N 0 0 357.353 3.975 10 30 FHEERN O/N=C/c1ccc(OCc2cccc(F)c2)c(I)c1 ZINC000253569962 527589086 /nfs/dbraw/zinc/58/90/86/527589086.db2.gz MZTKRYKHAFJICH-CAOOACKPSA-N 0 0 371.149 3.817 10 30 FHEERN C=CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000103547930 571072157 /nfs/dbraw/zinc/07/21/57/571072157.db2.gz JFDAGRQBXXAVSD-UHFFFAOYSA-N 0 0 354.115 3.819 10 30 FHEERN O=c1[nH]c2ccc(/N=C\c3cc(Br)c4ncccc4c3)cc2[nH]1 ZINC000013107971 571320068 /nfs/dbraw/zinc/32/00/68/571320068.db2.gz DVXXWNZVRARTBY-UKWGHVSLSA-N 0 0 367.206 3.918 10 30 FHEERN CC(C)c1noc([C@H](NC(=O)CCc2cccnc2)C2CCOCC2)n1 ZINC000328611226 571324209 /nfs/dbraw/zinc/32/42/09/571324209.db2.gz KSZXQSBKUIYXIX-QGZVFWFLSA-N 0 0 358.442 3.645 10 30 FHEERN O=C(Nc1nnc(/N=C/c2ccc([N+](=O)[O-])s2)s1)c1ccccc1 ZINC000001883210 204022426 /nfs/dbraw/zinc/02/24/26/204022426.db2.gz PWWORBGGUSSNOY-OVCLIPMQSA-N 0 0 359.392 3.511 10 30 FHEERN CC(=O)Oc1ccc2c(c1)CC[C@H]1[C@H]3CC[C@H](OC(C)=O)[C@]3(C)C[C@H]3O[C@]231 ZINC000004280504 204130006 /nfs/dbraw/zinc/13/00/06/204130006.db2.gz RTQHUAHEQACVGY-FTMCFMMZSA-N 0 0 370.445 3.520 10 30 FHEERN O=[N+]([O-])c1cc(C=[NH+][N-]c2nncc3ccccc32)ccc1N1CCCC1 ZINC000005689524 204221062 /nfs/dbraw/zinc/22/10/62/204221062.db2.gz NUNKRXIDYDCIAS-UDWIEESQSA-N 0 0 362.393 3.584 10 30 FHEERN Cc1ccc(-c2csc(C3=C(N)N(Cc4ccccc4)CC3=O)n2)cc1 ZINC000005814833 204226080 /nfs/dbraw/zinc/22/60/80/204226080.db2.gz IPROPDJCUPQFGR-UHFFFAOYSA-N 0 0 361.470 3.831 10 30 FHEERN CN(C)c1ccc(CN=Nc2c(F)c(F)cc(F)c2F)cc1[N+](=O)[O-] ZINC000007737732 204305981 /nfs/dbraw/zinc/30/59/81/204305981.db2.gz PLPXSWCNDLMNIQ-IFRROFPPSA-N 0 0 356.279 3.663 10 30 FHEERN O=S1(=O)N=C(ON=C(c2ccccc2)c2ccccc2)c2ccccc21 ZINC000032221361 204927301 /nfs/dbraw/zinc/92/73/01/204927301.db2.gz HGSSDOKVBSZFPH-UHFFFAOYSA-N 0 0 362.410 3.605 10 30 FHEERN CCn1c2ccc(C)cc2c2nnc(N=NCc3ccc(N(C)C)cc3)nc21 ZINC000040827581 205081434 /nfs/dbraw/zinc/08/14/34/205081434.db2.gz MPTZVBXZPNFFDT-LPYMAVHISA-N 0 0 373.464 3.820 10 30 FHEERN CC(=O)O/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 ZINC000085346700 205167873 /nfs/dbraw/zinc/16/78/73/205167873.db2.gz MXKYGKUHHBQGTJ-VIZOYTHASA-N 0 0 353.128 3.514 10 30 FHEERN COc1ccc(C(=O)c2c(/C=C\N(C)C)oc3cc(C#N)c(C#N)cc32)cc1 ZINC000096837501 205882146 /nfs/dbraw/zinc/88/21/46/205882146.db2.gz SLNKRQWZOPBABY-HJWRWDBZSA-N 0 0 371.396 3.948 10 30 FHEERN CCCCCCCN1C(=O)C[C@@H](C(=O)NC)S/C1=N\c1ccccc1 ZINC000100171318 205939934 /nfs/dbraw/zinc/93/99/34/205939934.db2.gz VUGFIOUWAUKGDX-XOMICKMZSA-N 0 0 361.511 3.725 10 30 FHEERN COC(=O)COc1ccc(/C=N/c2ccc(Br)cc2F)cc1 ZINC000104387576 206000705 /nfs/dbraw/zinc/00/07/05/206000705.db2.gz IYDWOCVCABEZON-DJKKODMXSA-N 0 0 366.186 3.891 10 30 FHEERN CCCCCOc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000005418819 520250139 /nfs/dbraw/zinc/25/01/39/520250139.db2.gz MGKVHPMPLKXIIH-HMMYKYKNSA-N 0 0 360.479 3.876 10 30 FHEERN COc1cc2cccnc2c(N[C@@H](C)CCCNC2=C(C(C)=O)CCO2)c1 ZINC000005929401 523061450 /nfs/dbraw/zinc/06/14/50/523061450.db2.gz VBWGPCJBCKMMKS-AWEZNQCLSA-N 0 0 369.465 3.635 10 30 FHEERN Cc1ccc(C(=O)ONC(=N)CSc2nc3ccccc3s2)cc1 ZINC000020366767 526237403 /nfs/dbraw/zinc/23/74/03/526237403.db2.gz NRCDCGOKTKEHNH-UHFFFAOYSA-N 0 0 357.460 3.826 10 30 FHEERN O=C(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000103542692 571072048 /nfs/dbraw/zinc/07/20/48/571072048.db2.gz SMIQPGHPYSMZAO-UHFFFAOYSA-N 0 0 360.094 3.950 10 30 FHEERN N#Cc1c(Cl)c(I)c(Cl)c(C#N)c1Cl ZINC000065743074 571075198 /nfs/dbraw/zinc/07/51/98/571075198.db2.gz SCOIXRLRFIABOF-UHFFFAOYSA-N 0 0 357.365 3.995 10 30 in-vitro FHEERN C=C(Cl)CC(=O)[C@@H](CN(C)Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000685959305 571142479 /nfs/dbraw/zinc/14/24/79/571142479.db2.gz RGKDPXCPYARRHU-MRXNPFEDSA-N 0 0 366.889 3.723 10 30 FHEERN Cc1cncc(CNC(=O)[C@H]2CCO[C@@H]2c2cnn(-c3ccccc3)c2)c1 ZINC000328604261 571323859 /nfs/dbraw/zinc/32/38/59/571323859.db2.gz JDZOFFGPZABTOG-VQTJNVASSA-N 0 0 362.433 3.810 10 30 FHEERN COc1ccc2c(c1)[C@]1(C[C@@H]1C(=O)N[C@@H](C)c1nnc(C)s1)CCO2 ZINC000328607575 571324060 /nfs/dbraw/zinc/32/40/60/571324060.db2.gz WNCBSMWLMFIBIF-DGVXXNCNSA-N 0 0 359.451 3.613 10 30 FHEERN S=C1N=NC(c2cccs2)N1N=Cc1cccc(Br)c1 ZINC000101484371 209226009 /nfs/dbraw/zinc/22/60/09/209226009.db2.gz QFBDXHUDQFTWRP-NVNXTCNLSA-N 0 0 365.281 3.940 10 30 FHEERN CCCCCCCN1C(=O)C[C@@H](C(N)=O)S/C1=N\c1ccc(F)cc1 ZINC000100170791 209209823 /nfs/dbraw/zinc/20/98/23/209209823.db2.gz BOFWTXQTEAJPKY-BAOKRACBSA-N 0 0 365.474 3.603 10 30 FHEERN CCOC(=O)[C@@H]1C(=O)C=C(c2ccco2)C[C@H]1c1ccc(OC)c(OC)c1 ZINC000004919392 207063071 /nfs/dbraw/zinc/06/30/71/207063071.db2.gz JGXVCLXOJFWVMG-YWZLYKJASA-N 0 0 370.401 3.616 10 30 FHEERN COc1ccc(/C=N\c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 ZINC000005720405 207113154 /nfs/dbraw/zinc/11/31/54/207113154.db2.gz ISANGZLHPIEEFO-HKWRFOASSA-N 0 0 358.463 3.620 10 30 FHEERN COc1ccccc1/C=N\c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000005721145 207114043 /nfs/dbraw/zinc/11/40/43/207114043.db2.gz GSAHFDAYXZOZTN-HKWRFOASSA-N 0 0 358.463 3.620 10 30 FHEERN C=CCOC(=O)COc1ccc2c(c1)O/C(=C\c1ccccc1C)C2=O ZINC000006925029 207179154 /nfs/dbraw/zinc/17/91/54/207179154.db2.gz NZLWTGYTWLKEFG-ODLFYWEKSA-N 0 0 350.370 3.719 10 30 FHEERN N#CCOc1ccc2c(c1)O/C(=C\c1ccccc1Br)C2=O ZINC000033514019 208094966 /nfs/dbraw/zinc/09/49/66/208094966.db2.gz PUONCRDRYYLOLH-SXGWCWSVSA-N 0 0 356.175 3.968 10 30 FHEERN CCOc1cc(/C=C\C(=O)c2nn(C)cc2Cl)ccc1OC(F)F ZINC000035679314 208135305 /nfs/dbraw/zinc/13/53/05/208135305.db2.gz RIGUWTWHXUBGET-XQRVVYSFSA-N 0 0 356.756 3.970 10 30 FHEERN COC(=O)c1ccc(/N=C\c2cc(Br)c(N(C)C)o2)cc1 ZINC000039127278 208208704 /nfs/dbraw/zinc/20/87/04/208208704.db2.gz DGZMESCGUSPIDK-MFOYZWKCSA-N 0 0 351.200 3.645 10 30 FHEERN N#Cc1cc([N+](=O)[O-])ccc1N1CCN(Cc2ccc(Cl)s2)CC1 ZINC000032509634 132374381 /nfs/dbraw/zinc/37/43/81/132374381.db2.gz MCTZFKHMZRPJCH-UHFFFAOYSA-N 0 0 362.842 3.504 10 30 FHEERN C=CCc1ccccc1OCc1ccc(C(=O)NCc2cn(C)nc2C)o1 ZINC000028239271 519146713 /nfs/dbraw/zinc/14/67/13/519146713.db2.gz HFKABWFOUIKNHJ-UHFFFAOYSA-N 0 0 365.433 3.559 10 30 FHEERN CCN(Cc1ccccc1)c1ccc(C=NNc2nc(C)cc(=O)[nH]2)cc1 ZINC000033723028 521372903 /nfs/dbraw/zinc/37/29/03/521372903.db2.gz AGYGOUJHDNRCMS-HMAPJEAMSA-N 0 0 361.449 3.551 10 30 FHEERN COc1ccc(C2N=NC(=S)N2N=CC=Cc2ccccc2OC)cc1 ZINC000013124925 523254815 /nfs/dbraw/zinc/25/48/15/523254815.db2.gz HBRXRORBHIQJBC-OWAXBLPRSA-N 0 0 366.446 3.798 10 30 FHEERN O=C(COc1ccc(F)cc1F)O/N=C/c1ccc(Br)cc1 ZINC000005714713 526963741 /nfs/dbraw/zinc/96/37/41/526963741.db2.gz ZVUQHSJHYJGZKE-UFWORHAWSA-N 0 0 370.149 3.683 10 30 FHEERN COc1cc(OC)c(Cl)c2c1C(=O)[C@]1(O2)C(SC)=CC(=O)C[C@H]1C ZINC000001701882 560184111 /nfs/dbraw/zinc/18/41/11/560184111.db2.gz DCCZLOASKLQMQQ-CQLKUDPESA-N 0 0 368.838 3.527 10 30 in-vitro FHEERN C=CCC1=C[C@]2(OC)C(=CC1=O)O[C@H](c1ccc(OC)c(OC)c1)[C@@H]2C ZINC000006469313 560205736 /nfs/dbraw/zinc/20/57/36/560205736.db2.gz VDYACOATPFOZIO-SKOKVVANSA-N 0 0 356.418 3.766 10 30 in-vitro FHEERN CCOC(=NC(=O)c1ccc(OC)cc1)N[C@@H]1CCCc2ccccc21 ZINC000004716753 571167618 /nfs/dbraw/zinc/16/76/18/571167618.db2.gz UMACOMWACDFFLU-LJQANCHMSA-N 0 0 352.434 3.895 10 30 FHEERN COc1ccc([C@H](c2cc3c(cc2O)OCO3)C2C(=O)CCCC2=O)cc1 ZINC000005257135 571311353 /nfs/dbraw/zinc/31/13/53/571311353.db2.gz SANBKIYEKOWHOS-HXUWFJFHSA-N 0 0 368.385 3.827 10 30 FHEERN Cc1cc(N2CCC3(C[C@@H]3N(C)Cc3nccs3)CC2)c(C#N)c(C)n1 ZINC000328623958 571324602 /nfs/dbraw/zinc/32/46/02/571324602.db2.gz CEYRQICKFNNMRI-SFHVURJKSA-N 0 0 367.522 3.518 10 30 FHEERN Nc1nc(=S)[nH]c2c1[C@H](c1ccc(Cl)cc1)C1=C(CCCC1=O)N2 ZINC000100930341 209219576 /nfs/dbraw/zinc/21/95/76/209219576.db2.gz OMJODQLIFVSOQF-GFCCVEGCSA-N 0 0 358.854 3.939 10 30 FHEERN CCOC(=O)c1sc(NC(=O)/C=C/c2ccc(F)cc2)c(C#N)c1C ZINC000001930535 206898961 /nfs/dbraw/zinc/89/89/61/206898961.db2.gz QFQFWJCGPCXNIU-RMKNXTFCSA-N 0 0 358.394 3.896 10 30 FHEERN C=CCC1=C[C@]2(OC)C(=CC1=O)O[C@H](c1ccc(OC)c(OC)c1)[C@H]2C ZINC000004098757 207001196 /nfs/dbraw/zinc/00/11/96/207001196.db2.gz VDYACOATPFOZIO-HBUDHLSFSA-N 0 0 356.418 3.766 10 30 biogenic,in-vitro FHEERN CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C ZINC000004897010 207060085 /nfs/dbraw/zinc/06/00/85/207060085.db2.gz GAMLTIKHOQMWBH-WHDPAWKTSA-N 0 0 366.448 3.734 10 30 in-vitro FHEERN COc1cccc(/C=N\c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c1 ZINC000005791834 207116852 /nfs/dbraw/zinc/11/68/52/207116852.db2.gz CVDXZSBLFHMIFA-QNGOZBTKSA-N 0 0 372.490 3.866 10 30 FHEERN COc1ccc([C@H]([NH2+][C@@H](C)C(=O)Nc2ccccc2C#N)C(C)C)cc1 ZINC000011097016 207310123 /nfs/dbraw/zinc/31/01/23/207310123.db2.gz WTOJGZLBZIDWMW-MGPUTAFESA-N 0 0 351.450 3.881 10 30 FHEERN CCCCN1C(=O)C(O)=C(C(=O)CC(C)C)[C@H]1c1ccc(N(C)C)cc1 ZINC000040357955 208249537 /nfs/dbraw/zinc/24/95/37/208249537.db2.gz ATFFHRMZEYFASJ-LJQANCHMSA-N 0 0 358.482 3.863 10 30 FHEERN CCN(Cc1ccc(C#N)cc1)C(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000095091173 209021404 /nfs/dbraw/zinc/02/14/04/209021404.db2.gz IGTXGZRKHSKRRD-GOSISDBHSA-N 0 0 371.481 3.554 10 30 FHEERN CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C ZINC000030691606 263390947 /nfs/dbraw/zinc/39/09/47/263390947.db2.gz ZSAMZEYLGUEVJW-TTYLFXKOSA-N 0 0 360.881 3.957 10 30 in-man FHEERN CCOC(=O)C1=C(C)NC(=Cc2cccc(OCc3ccccc3)c2)C1=O ZINC000033298425 263395528 /nfs/dbraw/zinc/39/55/28/263395528.db2.gz CIKGNNPUPAUFFC-UYRXBGFRSA-N 0 0 363.413 3.616 10 30 FHEERN CC(C)c1noc([C@@H](Nc2ncc(C#N)cc2Cl)C2CCOCC2)n1 ZINC000275391547 519909264 /nfs/dbraw/zinc/90/92/64/519909264.db2.gz PLMIAOWASLKDKX-AWEZNQCLSA-N 0 0 361.833 3.693 10 30 FHEERN COc1cc(CC/C=C/C(=O)CCc2ccc(O)c(OC)c2)ccc1O ZINC000001531844 522322529 /nfs/dbraw/zinc/32/25/29/522322529.db2.gz FWDXZNKYDTXGOT-GQCTYLIASA-N 0 0 356.418 3.806 10 30 endogenous,in-man FHEERN CCn1nccc1C(=O)/C=C\c1ccc(OC)c(Cn2cc(Cl)cn2)c1 ZINC000035679468 523709310 /nfs/dbraw/zinc/70/93/10/523709310.db2.gz HSWGWOPPERAJJN-XQRVVYSFSA-N 0 0 370.840 3.706 10 30 FHEERN CC[C@H](C)C(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O ZINC000006412269 523840690 /nfs/dbraw/zinc/84/06/90/523840690.db2.gz ODQATBANLZCROD-YVEFUNNKSA-N 0 0 372.417 3.717 10 30 FHEERN COc1ccc(CO/N=C/c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1F ZINC000032957851 524109269 /nfs/dbraw/zinc/10/92/69/524109269.db2.gz MAAHAVCBIMPFNC-CIAFOILYSA-N 0 0 373.384 3.893 10 30 FHEERN Cc1cccc(Cl)c1COc1ccc(C=NNC2N=NC(=S)N2)o1 ZINC000020291633 524479652 /nfs/dbraw/zinc/47/96/52/524479652.db2.gz BAAHBCIFEKMDCL-REZTVBANSA-N 0 0 363.830 3.673 10 30 FHEERN CC(C)(C)/N=C(\C#N)[C@H]1c2ccccc2OCC(=O)N1Cc1ccccc1 ZINC000075566641 570617683 /nfs/dbraw/zinc/61/76/83/570617683.db2.gz XNNAUJHDVKOKQH-DABWLCNRSA-N 0 0 361.445 3.912 10 30 FHEERN CC(=O)C1=NN(c2ccc(C)cc2)C(=C2C(=O)c3ccccc3C2=O)S1 ZINC000001034761 571028078 /nfs/dbraw/zinc/02/80/78/571028078.db2.gz KVOKZOVBVGGBNK-UHFFFAOYSA-N 0 0 362.410 3.742 10 30 FHEERN CC(C)NC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc(C#N)cc1 ZINC000196868730 209620730 /nfs/dbraw/zinc/62/07/30/209620730.db2.gz HKPGULDLTHCLEF-WOJGMQOQSA-N 0 0 367.836 3.507 10 30 FHEERN N#C[C@H]1CCCN(C(=O)c2cc(-c3cn[nH]c3)nc3cc(Cl)ccc32)C1 ZINC000020907941 209620249 /nfs/dbraw/zinc/62/02/49/209620249.db2.gz JJSRBFMEALTRNB-GFCCVEGCSA-N 0 0 365.824 3.654 10 30 FHEERN C#CCOC(=O)c1ccc2[nH]c(-c3ccccc3Br)nc2c1 ZINC000226235863 209365071 /nfs/dbraw/zinc/36/50/71/209365071.db2.gz WSNMEAWTBNPQMP-UHFFFAOYSA-N 0 0 355.191 3.782 10 30 FHEERN COc1ccc(/N=C2\c3ccccc3N(CN3CCC(C)CC3)C2=O)cc1 ZINC000102448467 209236226 /nfs/dbraw/zinc/23/62/26/209236226.db2.gz NZMLRIIZDIXPHY-XTQSDGFTSA-N 0 0 363.461 3.852 10 30 FHEERN CCOc1ccc(/C=N/c2ccc(S(=O)(=O)N(CC)CC)cc2)cc1 ZINC000100243413 209212621 /nfs/dbraw/zinc/21/26/21/209212621.db2.gz LFTFFFBKABBRTB-HMMYKYKNSA-N 0 0 360.479 3.866 10 30 FHEERN Cc1cccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(F)cc3)S2)c1 ZINC000100263801 209212498 /nfs/dbraw/zinc/21/24/98/209212498.db2.gz WITSCROSYJJJGD-BWORXHKJSA-N 0 0 371.437 3.724 10 30 FHEERN C=CCN(CC=C)C(=O)Cn1c2ccccc2nc1-c1cccc(OC)c1 ZINC000040250213 206659068 /nfs/dbraw/zinc/65/90/68/206659068.db2.gz VRWZLHXGQXXYOQ-UHFFFAOYSA-N 0 0 361.445 3.913 10 30 FHEERN CCC(C)N=Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-] ZINC000004865464 207056499 /nfs/dbraw/zinc/05/64/99/207056499.db2.gz NXWKVIFNVJYMOE-SFQUDFHCSA-N 0 0 362.411 3.593 10 30 FHEERN COc1cc(CN=Nc2ccccc2[N+](=O)[O-])cc(Br)c1O ZINC000005163136 207084992 /nfs/dbraw/zinc/08/49/92/207084992.db2.gz UNHMMBUISAUCMB-LZYBPNLTSA-N 0 0 366.171 3.518 10 30 FHEERN CN(C)c1ccc(/C=N/c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 ZINC000005586329 207108538 /nfs/dbraw/zinc/10/85/38/207108538.db2.gz GWULLVZBODSZGH-LTGZKZEYSA-N 0 0 371.506 3.678 10 30 FHEERN COC(=O)c1sc2nc(-c3ccccc3)nc(/N=C/N(C)C)c2c1C ZINC000005921892 207123949 /nfs/dbraw/zinc/12/39/49/207123949.db2.gz SZKKAZOPGHFKKZ-VXLYETTFSA-N 0 0 354.435 3.675 10 30 FHEERN N#Cc1ccccc1NC(=O)[C@H](c1ccccc1)N1Cc2ccccc2C1=O ZINC000006871178 207174547 /nfs/dbraw/zinc/17/45/47/207174547.db2.gz NZZKWOCHZOWVQW-NRFANRHFSA-N 0 0 367.408 3.894 10 30 FHEERN O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2ccccc2C(F)(F)F)o1 ZINC000008687640 207241149 /nfs/dbraw/zinc/24/11/49/207241149.db2.gz YWKQPLJCJREVRU-REZTVBANSA-N 0 0 358.301 3.527 10 30 FHEERN COC(=O)c1sc(NC(=O)c2ccc3c(c2)CCCC3)c(C#N)c1C ZINC000009472705 207271924 /nfs/dbraw/zinc/27/19/24/207271924.db2.gz KMIKMLSFSZCVCJ-UHFFFAOYSA-N 0 0 354.431 3.846 10 30 FHEERN COc1cc(C(=O)/C=C2\Sc3ccccc3N2C)cc(OC)c1OC ZINC000016189456 207581836 /nfs/dbraw/zinc/58/18/36/207581836.db2.gz IDFFNPMULPXOJZ-WQRHYEAKSA-N 0 0 357.431 3.979 10 30 FHEERN N#CCOc1ccc2c(c1)O/C(=C\c1cccc(Br)c1)C2=O ZINC000033514022 208094027 /nfs/dbraw/zinc/09/40/27/208094027.db2.gz LNBDBYYOIKLTSA-SXGWCWSVSA-N 0 0 356.175 3.968 10 30 FHEERN COC(=O)C1=C(C)NC(=Cc2cc(C)n(-c3c(C)cccc3C)c2C)C1=O ZINC000035316449 208121776 /nfs/dbraw/zinc/12/17/76/208121776.db2.gz PVCPJPLEICXXSD-WOJGMQOQSA-N 0 0 364.445 3.671 10 30 FHEERN CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(CC#N)cc1 ZINC000071801520 208783527 /nfs/dbraw/zinc/78/35/27/208783527.db2.gz HNQQPPGZVWCGHN-GOSISDBHSA-N 0 0 369.852 3.799 10 30 FHEERN COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)ccc1OC(F)F ZINC000003320829 263328767 /nfs/dbraw/zinc/32/87/67/263328767.db2.gz VSWYELQPZFVPPO-DJKKODMXSA-N 0 0 352.293 3.756 10 30 FHEERN C=CCOc1cc(C)c2c(c1C)[C@H](O)[C@H]([C@H](C)C(=O)N(CC)CC)CC2 ZINC000004222586 519007100 /nfs/dbraw/zinc/00/71/00/519007100.db2.gz BMCULPTWSXDPQL-UQASEVPWSA-N 0 0 359.510 3.969 10 30 FHEERN CCCOc1ccc(C=NN2C(=S)N=NC2COc2ccccc2)cc1 ZINC000002318687 520323862 /nfs/dbraw/zinc/32/38/62/520323862.db2.gz WIHLJKGBNCHYSS-MOSHPQCFSA-N 0 0 368.462 3.817 10 30 FHEERN COc1cc(CN=Nc2nc(C)cs2)ccc1OCc1ccccc1 ZINC000033377209 522005154 /nfs/dbraw/zinc/00/51/54/522005154.db2.gz RNHRCYDDFPTTLR-JAIQZWGSSA-N 0 0 353.447 3.907 10 30 FHEERN COc1ccccc1N1CCN(/C=C/C(=O)c2ccc(C)cc2C)CC1 ZINC000033956943 524541944 /nfs/dbraw/zinc/54/19/44/524541944.db2.gz OYCDBXYALFDSKZ-ZHACJKMWSA-N 0 0 350.462 3.831 10 30 FHEERN O=COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000103542865 571072040 /nfs/dbraw/zinc/07/20/40/571072040.db2.gz KKSMWYGOTSAPOW-UHFFFAOYSA-N 0 0 360.094 3.601 10 30 FHEERN C#CCN(C[C@@H]1CCCO1)C(=O)Nc1cccc(Oc2ccncc2)c1 ZINC000075610626 571201220 /nfs/dbraw/zinc/20/12/20/571201220.db2.gz CMQIWBUHOXPOFF-IBGZPJMESA-N 0 0 351.406 3.520 10 30 FHEERN CC[C@@H](NC(=O)[C@H]1C[C@@]12CCOc1ccc(OC)cc12)c1noc(C)n1 ZINC000328605270 571323824 /nfs/dbraw/zinc/32/38/24/571323824.db2.gz NAUMZAWTGWEWCC-SPYBWZPUSA-N 0 0 357.410 3.535 10 30 FHEERN CN(C[C@@H]1CCc2nc(C(F)(F)F)cn2C1)c1ncc(C#N)cc1Cl ZINC000328614589 571324247 /nfs/dbraw/zinc/32/42/47/571324247.db2.gz ALHBFHPBANTIGE-JTQLQIEISA-N 0 0 369.778 3.521 10 30 FHEERN CN(C[C@H]1CCc2nc(C(F)(F)F)cn2C1)c1ncc(C#N)cc1Cl ZINC000328614590 571324294 /nfs/dbraw/zinc/32/42/94/571324294.db2.gz ALHBFHPBANTIGE-SNVBAGLBSA-N 0 0 369.778 3.521 10 30 FHEERN C=CCOC(=O)c1ccc2[nH]c(-c3cncc(Br)c3)nc2c1 ZINC000226236938 209365625 /nfs/dbraw/zinc/36/56/25/209365625.db2.gz VYCMDJUYMJWYHY-UHFFFAOYSA-N 0 0 358.195 3.730 10 30 FHEERN C=CCc1cc(/C=C2/S/C(=N/CC)N(CC)C2=O)cc(OCC)c1O ZINC000101885173 209231242 /nfs/dbraw/zinc/23/12/42/209231242.db2.gz NBPWMXWJQGJEBJ-ZIWPDZPSSA-N 0 0 360.479 3.832 10 30 FHEERN O=[N+]([O-])c1ccc(Cl)c(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000100031265 209207017 /nfs/dbraw/zinc/20/70/17/209207017.db2.gz QMNOTHHNKFKMOR-VIZOYTHASA-N 0 0 365.689 3.511 10 30 FHEERN CCN(CC)c1nc(-c2cccc(Br)c2)c(C#N)c(N)c1C#N ZINC000096336699 209151232 /nfs/dbraw/zinc/15/12/32/209151232.db2.gz XTLMIFLIJHBTMR-UHFFFAOYSA-N 0 0 370.254 3.683 10 30 FHEERN N#Cc1ccc(/C=N\c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 ZINC000005750227 207114345 /nfs/dbraw/zinc/11/43/45/207114345.db2.gz BHLNIQZUPXGVSG-JWGURIENSA-N 0 0 367.474 3.874 10 30 FHEERN O=[N+]([O-])c1ccc(Cl)c(C=NNc2nnc3c4ccccc4[nH]c3n2)c1 ZINC000005777012 207116187 /nfs/dbraw/zinc/11/61/87/207116187.db2.gz SKJOYRLQYQKPOZ-QGMBQPNBSA-N 0 0 367.756 3.514 10 30 FHEERN CCn1cc(Br)c(C(=O)/C=C\c2cc(OC)ccc2OC)n1 ZINC000033514800 208094043 /nfs/dbraw/zinc/09/40/43/208094043.db2.gz NIIBTDXJIGAHAQ-ALCCZGGFSA-N 0 0 365.227 3.579 10 30 FHEERN CCOC(=O)c1oc2c(c1C)/C(=N/NC(=S)Nc1ccccc1)CCC2 ZINC000040825369 208271458 /nfs/dbraw/zinc/27/14/58/208271458.db2.gz KITZFQACPUQCJL-KGENOOAVSA-N 0 0 371.462 3.792 10 30 FHEERN N=C1NC(=Nc2nc3ccc(Br)cc3s2)c2ccccc21 ZINC000040802614 208269879 /nfs/dbraw/zinc/26/98/79/208269879.db2.gz HPUMQLXIAUCHPM-UHFFFAOYSA-N 0 0 357.236 3.856 10 30 FHEERN COc1ccc(Br)c2c1NC(=O)/C2=N\OCC1CCCCC1 ZINC000042750306 208295345 /nfs/dbraw/zinc/29/53/45/208295345.db2.gz YIPSJYVFQXXIKK-UHFFFAOYSA-N 0 0 367.243 3.711 10 30 FHEERN CCOC(=O)c1ccc(OCc2ccccc2)c(OCCOCCC#N)c1 ZINC000044857668 208319450 /nfs/dbraw/zinc/31/94/50/208319450.db2.gz BBJZABGKYFTTIO-UHFFFAOYSA-N 0 0 369.417 3.751 10 30 FHEERN CCOC(=O)c1cnc2c(c(C#N)cn2CCc2ccccc2)c1Cl ZINC000095937300 209087376 /nfs/dbraw/zinc/08/73/76/209087376.db2.gz OEKOOCBJJAEMCP-UHFFFAOYSA-N 0 0 353.809 3.981 10 30 FHEERN CC/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 ZINC000030731493 263391220 /nfs/dbraw/zinc/39/12/20/263391220.db2.gz WKNSDDMJXANVMK-XIGJTORUSA-N 0 0 374.477 3.935 10 30 in-vitro FHEERN CCCCCC(=O)/C=C\[C@H]1[C@H](OC(=O)c2ccccc2)C[C@H]2OC(=O)C[C@H]12 ZINC000095933104 263429317 /nfs/dbraw/zinc/42/93/17/263429317.db2.gz OCWSJGXEQPXXSZ-CVWJQOOESA-N 0 0 370.445 3.869 10 30 FHEERN C=CCOC(=O)/C=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1 ZINC000226337485 518967761 /nfs/dbraw/zinc/96/77/61/518967761.db2.gz NUOQDRORZNTXGA-YRNVUSSQSA-N 0 0 369.373 3.925 10 30 FHEERN CN(Cc1nccs1)[C@@H]1CC12CCN(c1cccc(F)c1C#N)CC2 ZINC000275468911 523606268 /nfs/dbraw/zinc/60/62/68/523606268.db2.gz AHJCELIYIHJGLL-QGZVFWFLSA-N 0 0 356.470 3.645 10 30 FHEERN Cn1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cn1 ZINC000004130353 570578145 /nfs/dbraw/zinc/57/81/45/570578145.db2.gz NXRCCBNPYPFNKG-UHFFFAOYSA-N 0 0 354.450 3.820 10 30 FHEERN COc1cc(/C=C/C=C/C(=O)CCc2ccc(O)c(OC)c2)ccc1O ZINC000049068624 291076932 /nfs/dbraw/zinc/07/69/32/291076932.db2.gz QWMYYGNLMQEGNV-GGWOSOGESA-N 0 0 354.402 3.886 10 30 biogenic,in-vitro FHEERN N#Cc1cn(S(=O)(=O)c2ccc(Br)cc2)c2ccccc12 ZINC000226362633 209369299 /nfs/dbraw/zinc/36/92/99/209369299.db2.gz WZJREWZXOHPEMA-UHFFFAOYSA-N 0 0 361.220 3.512 10 30 FHEERN C#CCOC(=O)c1ccc(-c2ccc(I)cc2C)o1 ZINC000226301950 209365765 /nfs/dbraw/zinc/36/57/65/209365765.db2.gz ZHWQDZBSYINWCJ-UHFFFAOYSA-N 0 0 366.154 3.650 10 30 FHEERN CCN1C(=O)C[C@@H](C(=O)Nc2cccc(C)c2)S/C1=N\c1ccccc1 ZINC000100197982 209209864 /nfs/dbraw/zinc/20/98/64/209209864.db2.gz XMIPTEWJSDKAKD-WXVFVKJXSA-N 0 0 367.474 3.975 10 30 FHEERN CCOC(=O)[C@@H]1C(=O)C=C(c2ccco2)C[C@@H]1c1ccc(OC)c(OC)c1 ZINC000004919408 207062614 /nfs/dbraw/zinc/06/26/14/207062614.db2.gz JGXVCLXOJFWVMG-QRWLVFNGSA-N 0 0 370.401 3.616 10 30 FHEERN CC1CCN(S(=O)(=O)c2ccc(/N=C\c3ccc(O)cc3)cc2)CC1 ZINC000005791823 207116085 /nfs/dbraw/zinc/11/60/85/207116085.db2.gz ZYLUITXNHHKDQX-ZHZULCJRSA-N 0 0 358.463 3.563 10 30 FHEERN COc1ccc(O)c(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 ZINC000005916203 207121534 /nfs/dbraw/zinc/12/15/34/207121534.db2.gz ZWMSORPBLNMGBL-UFWORHAWSA-N 0 0 355.272 3.774 10 30 FHEERN CC(N=Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1ccc(O)cc1 ZINC000005909601 207122099 /nfs/dbraw/zinc/12/20/99/207122099.db2.gz PPDXKGRUYGZLEO-ODLFYWEKSA-N 0 0 354.391 3.682 10 30 FHEERN N#CCOc1ccccc1/C=C1\SC(=S)N(c2ccccc2)C1=O ZINC000008381386 207230576 /nfs/dbraw/zinc/23/05/76/207230576.db2.gz JLIZFVHNWQWFKR-VBKFSLOCSA-N 0 0 352.440 3.995 10 30 FHEERN COC(=O)c1sc(NC(=O)c2nc3ccccc3s2)c(C#N)c1C ZINC000009472656 207271907 /nfs/dbraw/zinc/27/19/07/207271907.db2.gz DVWATXHPHUTFOU-UHFFFAOYSA-N 0 0 357.416 3.577 10 30 FHEERN CCn1cc(C(=O)Nc2ccc(C#N)cc2)c(=O)c2cc(Cl)ccc21 ZINC000032607733 208033293 /nfs/dbraw/zinc/03/32/93/208033293.db2.gz YFCNNERTNUAMQC-UHFFFAOYSA-N 0 0 351.793 3.799 10 30 FHEERN CCN(CC)S(=O)(=O)c1ccc(/N=C/c2cn(C)c3ccccc23)cc1 ZINC000040570727 208256730 /nfs/dbraw/zinc/25/67/30/208256730.db2.gz ZMRCNECIEMENGW-KGENOOAVSA-N 0 0 369.490 3.959 10 30 FHEERN CCN(Cc1ccccc1C#N)C(=O)[C@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000042754042 208296528 /nfs/dbraw/zinc/29/65/28/208296528.db2.gz BTPRQGSCJQAUJG-SFHVURJKSA-N 0 0 371.481 3.554 10 30 FHEERN CCCCCCCCCCCCCC[C@]1(C(=O)OC[C@H](O)CO)CO1 ZINC000043242011 208302362 /nfs/dbraw/zinc/30/23/62/208302362.db2.gz LXUOLJALFYTPFW-UYAOXDASSA-N 0 0 358.519 3.743 10 30 FHEERN O=CCCOc1ccc(-c2ccc(I)cc2)cc1 ZINC000062545395 208606096 /nfs/dbraw/zinc/60/60/96/208606096.db2.gz NXOOKMATIPDHIZ-UHFFFAOYSA-N 0 0 352.171 3.926 10 30 FHEERN CCN(Cc1ccc(C#N)cc1)C(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C ZINC000095091171 209021432 /nfs/dbraw/zinc/02/14/32/209021432.db2.gz BCLMDBHKQXXTOE-SFHVURJKSA-N 0 0 371.481 3.696 10 30 FHEERN C/C(=N\N1CCN(c2ccc(Cl)cc2)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000001138291 533414720 /nfs/dbraw/zinc/41/47/20/533414720.db2.gz LKNUMYQWQYTHSW-XSFVSMFZSA-N 0 0 358.829 3.794 10 30 FHEERN COc1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc1Cn1cccn1 ZINC000033580302 263395906 /nfs/dbraw/zinc/39/59/06/263395906.db2.gz WVJQXSWDKXDSPK-ZZXKWVIFSA-N 0 0 362.385 3.565 10 30 FHEERN C=CCOC(=O)c1ccc2oc(-c3cc(OC)c(OC)c(OC)c3)nc2c1 ZINC000226317569 518979691 /nfs/dbraw/zinc/97/96/91/518979691.db2.gz BQLOVIIUVDRKBC-UHFFFAOYSA-N 0 0 369.373 3.863 10 30 FHEERN C=CCOc1ccc(-c2nc(C(=O)NCc3ccncc3)cs2)cc1 ZINC000034711675 519007855 /nfs/dbraw/zinc/00/78/55/519007855.db2.gz ZSDHCAQYPCRQJZ-UHFFFAOYSA-N 0 0 351.431 3.700 10 30 FHEERN N#Cc1ccc(N2CCC(Nc3ccnc4c(F)cc(F)cc34)CC2)nc1 ZINC000159235424 568057487 /nfs/dbraw/zinc/05/74/87/568057487.db2.gz BEPVKTCYOLZWNK-UHFFFAOYSA-N 0 0 365.387 3.861 10 30 FHEERN Cc1oc(-c2ccccc2)nc1CCOS(=O)(=O)c1ccc(C)cc1 ZINC000038842698 571142253 /nfs/dbraw/zinc/14/22/53/571142253.db2.gz QGNITQXBLBMGSS-UHFFFAOYSA-N 0 0 357.431 3.906 10 30 FHEERN Cc1ccsc1C=CC(=O)ONC(=N)c1ccc(C(F)(F)F)cc1 ZINC000033382053 571310099 /nfs/dbraw/zinc/31/00/99/571310099.db2.gz SPBYULIKGRUEAF-SREVYHEPSA-N 0 0 354.353 3.952 10 30 FHEERN CCc1cccc(NC(=O)[C@H]2CCO[C@@H]2c2ccnn2CCCOC)c1 ZINC000328607557 571324103 /nfs/dbraw/zinc/32/41/03/571324103.db2.gz WJKWDGMJGXUWHF-HKUYNNGSSA-N 0 0 357.454 3.848 10 30 FHEERN O=C1/C(=N\[O-])c2cc(Cl)ccc2N1CCOc1ccc(Cl)cc1 ZINC000101102019 209221562 /nfs/dbraw/zinc/22/15/62/209221562.db2.gz VUIRFJIRMQPUBJ-CYVLTUHYSA-N 0 0 351.189 3.597 10 30 FHEERN Nc1nc(=S)[nH]c2c1[C@@H](c1ccc(Cl)cc1)C1=C(CCCC1=O)N2 ZINC000100930340 209219619 /nfs/dbraw/zinc/21/96/19/209219619.db2.gz OMJODQLIFVSOQF-LBPRGKRZSA-N 0 0 358.854 3.939 10 30 FHEERN CN(C)c1ccc(/C=N\c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 ZINC000100222140 209212139 /nfs/dbraw/zinc/21/21/39/209212139.db2.gz GWULLVZBODSZGH-PGMHBOJBSA-N 0 0 371.506 3.678 10 30 FHEERN CCCN(CC#Cc1ccccc1)C(=O)C[C@H]1C(=O)Nc2cc(C)ccc21 ZINC000102347246 206708706 /nfs/dbraw/zinc/70/87/06/206708706.db2.gz KMVZCJUXPULKDV-HXUWFJFHSA-N 0 0 360.457 3.711 10 30 FHEERN CCOc1ccc(S(=O)(=O)N/N=C/c2ccc(Cl)c(Cl)c2)cc1 ZINC000003526763 206982415 /nfs/dbraw/zinc/98/24/15/206982415.db2.gz GWCULYJSTAPXDO-VCHYOVAHSA-N 0 0 373.261 3.705 10 30 FHEERN COc1ccc(O)c(C=NNc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1 ZINC000005916200 207122583 /nfs/dbraw/zinc/12/25/83/207122583.db2.gz MLXJQNMZXSHOII-UFWORHAWSA-N 0 0 355.272 3.774 10 30 FHEERN N=C(Nc1c(Cl)cc(Cl)cc1Cl)S[C@H]1C=CS(=O)(=O)C1 ZINC000012174026 207344642 /nfs/dbraw/zinc/34/46/42/207344642.db2.gz ZSXQYUWRZUXZNT-ZETCQYMHSA-N 0 0 371.698 3.637 10 30 FHEERN Cc1ccc(S(=O)(=O)[C@@H](C#N)c2ccc(Br)cc2)cc1 ZINC000015021001 207539814 /nfs/dbraw/zinc/53/98/14/207539814.db2.gz DPBJWAMSTIEZIS-HNNXBMFYSA-N 0 0 350.237 3.796 10 30 FHEERN CCn1cc(C(=O)Nc2ccccc2C#N)c(=O)c2cc(Cl)ccc21 ZINC000032607812 208034081 /nfs/dbraw/zinc/03/40/81/208034081.db2.gz QDPMOZWRYNSTTF-UHFFFAOYSA-N 0 0 351.793 3.799 10 30 FHEERN COc1ccc(-n2cnc3c2nc(-c2ccccc2)c(C#N)c3C#N)cc1 ZINC000039140266 208207174 /nfs/dbraw/zinc/20/71/74/208207174.db2.gz FVXZACMZCAHCRY-UHFFFAOYSA-N 0 0 351.369 3.839 10 30 FHEERN C[C@@H]1CCCC[N@@H+]1Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccccn1)O2 ZINC000041511709 208285231 /nfs/dbraw/zinc/28/52/31/208285231.db2.gz TZGLLNXSUUPFCB-VCRXTVNUSA-N 0 0 350.418 3.778 10 30 FHEERN COc1ccc2c(c1)ncc(C#N)c2Nc1cc(OC)c(OC)c(OC)c1 ZINC000045921305 208341957 /nfs/dbraw/zinc/34/19/57/208341957.db2.gz WWNNWSPEFSMECQ-UHFFFAOYSA-N 0 0 365.389 3.884 10 30 FHEERN C=CCN1c2cc(C(=O)N[C@H](C)c3ccccc3)ccc2SCC1=O ZINC000006525378 132371426 /nfs/dbraw/zinc/37/14/26/132371426.db2.gz YGUDVUAWYYHWFQ-CQSZACIVSA-N 0 0 352.459 3.802 10 30 FHEERN C=CCN1c2cc(C(=O)N[C@@H](C)c3ccccc3)ccc2SCC1=O ZINC000006522103 132371503 /nfs/dbraw/zinc/37/15/03/132371503.db2.gz YGUDVUAWYYHWFQ-AWEZNQCLSA-N 0 0 352.459 3.802 10 30 FHEERN C#CCOC(=O)c1ccc(OC(=O)c2cccc(Cl)c2)c(OCC)c1 ZINC000226307166 518295048 /nfs/dbraw/zinc/29/50/48/518295048.db2.gz VRTMNOTXJZAHOU-UHFFFAOYSA-N 0 0 358.777 3.748 10 30 FHEERN C=C(C(=O)c1ccc(O)c(OC)c1)C(C)C(=O)c1ccc(O)c(OC)c1 ZINC000103291148 522050332 /nfs/dbraw/zinc/05/03/32/522050332.db2.gz ZTNYRNGTBAGYIZ-QXMHVHEDSA-N 0 0 356.374 3.517 10 30 FHEERN Cc1ccc(C2=NOC=C(C(=O)c3cccc(Br)c3)N2)cc1 ZINC000005600152 570631720 /nfs/dbraw/zinc/63/17/20/570631720.db2.gz DCORZBOVEUCJIN-UHFFFAOYSA-N 0 0 357.207 3.763 10 30 FHEERN CC1(C)C[C@@]2(C[C@@H]2C(=O)NCc2nnc3n2CCCC3)c2ccccc2O1 ZINC000328605899 571323981 /nfs/dbraw/zinc/32/39/81/571323981.db2.gz PSGPXAIWRVIECQ-VFNWGFHPSA-N 0 0 366.465 3.590 10 30 FHEERN N#Cc1cccc(C(=O)Nc2cnn(Cc3c(F)cccc3Cl)c2)c1 ZINC000032609696 209850848 /nfs/dbraw/zinc/85/08/48/209850848.db2.gz ZSKCPCXKXJSMRK-UHFFFAOYSA-N 0 0 354.772 3.848 10 30 FHEERN O=C1CCCC(=O)C1C(c1ccc([N+](=O)[O-])cc1)C1C(=O)CCCC1=O ZINC000001078816 219366551 /nfs/dbraw/zinc/36/65/51/219366551.db2.gz AAVNEYOZMXSZSK-UHFFFAOYSA-N 0 0 357.362 3.809 10 30 FHEERN O=[N+]([O-])c1cccc(/C=N\c2ccc(I)cc2)c1 ZINC000100480180 209214849 /nfs/dbraw/zinc/21/48/49/209214849.db2.gz LKCMREMLEOKTFK-DHDCSXOGSA-N 0 0 352.131 3.950 10 30 FHEERN O=S(=O)([N-]c1nccs1)c1ccc(/N=C/c2ccc(F)cc2)cc1 ZINC000100042189 209207629 /nfs/dbraw/zinc/20/76/29/209207629.db2.gz VLTKBWVRQHSTRP-YBFXNURJSA-N 0 0 361.423 3.834 10 30 FHEERN O=S(=O)(c1ccc(/N=C\c2ccc(O)cc2)cc1)N1CCCCCC1 ZINC000005750229 207114964 /nfs/dbraw/zinc/11/49/64/207114964.db2.gz CLFYCWZGQZSKKJ-HKWRFOASSA-N 0 0 358.463 3.708 10 30 FHEERN CCn1cc(C(=O)Nc2nnc(C(C)C)s2)c(=O)c2cc(F)ccc21 ZINC000032607263 208033868 /nfs/dbraw/zinc/03/38/68/208033868.db2.gz KOPAZNAITQZVOW-UHFFFAOYSA-N 0 0 360.414 3.772 10 30 FHEERN CC(=O)CSc1nc2c(c(-c3ccc(Cl)cc3)c1C#N)CN(C)CC2 ZINC000040570036 208256841 /nfs/dbraw/zinc/25/68/41/208256841.db2.gz AWPSTCMGTRIPCP-UHFFFAOYSA-N 0 0 371.893 3.943 10 30 FHEERN COc1ccc(-c2nc(N=NCc3ccc4c(c3)OCO4)sc2C)cc1 ZINC000027526034 523071823 /nfs/dbraw/zinc/07/18/23/523071823.db2.gz QKAYIAKUBIAEQM-KEBDBYFISA-N 0 0 367.430 3.724 10 30 FHEERN COc1ccc(/C=C\C(=O)c2cnn(C)c2C)cc1Cn1cc(Cl)cn1 ZINC000035679532 523434226 /nfs/dbraw/zinc/43/42/26/523434226.db2.gz UKTSNWVKXQPYHJ-XQRVVYSFSA-N 0 0 370.840 3.531 10 30 FHEERN COCCCn1nccc1[C@H]1OCC[C@@H]1C(=O)Nc1ccc(C)cc1C ZINC000328604237 571323879 /nfs/dbraw/zinc/32/38/79/571323879.db2.gz JCKQECWGAPMYPB-LPHOPBHVSA-N 0 0 357.454 3.902 10 30 FHEERN CN1C(=O)C[C@@H](C(=O)Nc2ccccc2)S/C1=N\c1ccc(Cl)cc1 ZINC000100263759 209211570 /nfs/dbraw/zinc/21/15/70/209211570.db2.gz HNBJBYONTVSKRS-BAOKRACBSA-N 0 0 373.865 3.930 10 30 FHEERN CC1CCN(S(=O)(=O)c2ccc(/N=C\c3ccc(C#N)cc3)cc2)CC1 ZINC000100153223 209210144 /nfs/dbraw/zinc/21/01/44/209210144.db2.gz BYWJWIIQDDBSSE-JCMHNJIXSA-N 0 0 367.474 3.729 10 30 FHEERN C/C=C/C1=CC2=CC3=C(C(=O)CCCCC)C(=O)O[C@@]3(C)C(=O)C2=CO1 ZINC000014688779 220129328 /nfs/dbraw/zinc/12/93/28/220129328.db2.gz SULYDLFVUNXAMP-WKOQKXSESA-N 0 0 354.402 3.631 10 30 FHEERN C=CCNC(=O)Cn1c(COc2ccc(Cl)c(C)c2)nc2ccccc21 ZINC000040301091 206660030 /nfs/dbraw/zinc/66/00/30/206660030.db2.gz HSXVMBGCDXXWGK-UHFFFAOYSA-N 0 0 369.852 3.879 10 30 FHEERN Cc1c(/N=C\c2ccc(Cl)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000001496889 206885671 /nfs/dbraw/zinc/88/56/71/206885671.db2.gz KQKIASXYHXCNJG-JAIQZWGSSA-N 0 0 370.796 3.797 10 30 FHEERN CCCC1=C[C@@]2(OC)C(=CC1=O)O[C@H](c1ccc(OC)c(OC)c1)[C@H]2C ZINC000004098983 207001799 /nfs/dbraw/zinc/00/17/99/207001799.db2.gz SLMFJWTXIZCNBN-UBWHGVKJSA-N 0 0 358.434 3.990 10 30 in-vitro FHEERN CCOC(=O)[C@@H]1C(=O)C=C(c2cccs2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000004919005 207062885 /nfs/dbraw/zinc/06/28/85/207062885.db2.gz XHZUCXYTXLIPDT-YJBOKZPZSA-N 0 0 371.414 3.976 10 30 FHEERN O=[N+]([O-])c1ccccc1/C=N\c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000005771412 207116779 /nfs/dbraw/zinc/11/67/79/207116779.db2.gz OTYIGEVYNXTEII-RGEXLXHISA-N 0 0 373.434 3.520 10 30 FHEERN COc1c(O)cc(CN=Nc2ccccc2[N+](=O)[O-])cc1Br ZINC000005660943 207110984 /nfs/dbraw/zinc/11/09/84/207110984.db2.gz VYBKSOCQCBNNAY-LZYBPNLTSA-N 0 0 366.171 3.518 10 30 FHEERN Cc1ccc(C)c(/C=N/N2C(=O)c3cccc4cc([N+](=O)[O-])cc(c43)C2=O)c1 ZINC000006602499 207148639 /nfs/dbraw/zinc/14/86/39/207148639.db2.gz XBGHAAZOYJCASO-SSDVNMTOSA-N 0 0 373.368 3.995 10 30 FHEERN COC(=O)c1sc(NC(=O)CSc2ccc(F)cc2)c(C#N)c1C ZINC000009472739 207272492 /nfs/dbraw/zinc/27/24/92/207272492.db2.gz WNHPDAWTDVPNNT-UHFFFAOYSA-N 0 0 364.423 3.585 10 30 FHEERN COc1cc(/C=N/C2=NNC3=C(CCc4ccccc43)S2)ccc1O ZINC000035682874 208134958 /nfs/dbraw/zinc/13/49/58/208134958.db2.gz OQCXIKSLJWOJPJ-RGVLZGJSSA-N 0 0 351.431 3.742 10 30 FHEERN CCN(Cc1ccccc1C#N)C(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000042754040 208296672 /nfs/dbraw/zinc/29/66/72/208296672.db2.gz BTPRQGSCJQAUJG-GOSISDBHSA-N 0 0 371.481 3.554 10 30 FHEERN N#Cc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1 ZINC000049019452 136123878 /nfs/dbraw/zinc/12/38/78/136123878.db2.gz VQZIREYXUVLDGO-UHFFFAOYSA-N 0 0 357.417 3.595 10 30 FHEERN O=C(OCc1ccccc1)[C@H](CO)N=C(c1ccccc1)c1ccccc1 ZINC000022050714 263385500 /nfs/dbraw/zinc/38/55/00/263385500.db2.gz VPAWZKGPNOLUAC-NRFANRHFSA-N 0 0 359.425 3.628 10 30 in-vitro FHEERN CCCCc1ccc(C[C@H]2S/C(=N\N=C/c3ccco3)NC2=O)cc1 ZINC000033386850 521273204 /nfs/dbraw/zinc/27/32/04/521273204.db2.gz MTTKKYWVJUYXSP-VJOZSWGJSA-N 0 0 355.463 3.786 10 30 FHEERN CSc1ccc(/C=N\c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 ZINC000100227175 525952124 /nfs/dbraw/zinc/95/21/24/525952124.db2.gz GYIRBLIMKDNRMN-RGEXLXHISA-N 0 0 360.504 3.944 10 30 FHEERN O=C(Oc1ccc(/C=N/N2CCCCC2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000015354200 526438810 /nfs/dbraw/zinc/43/88/10/526438810.db2.gz JLAZDERGJZBGIC-XSFVSMFZSA-N 0 0 353.378 3.634 10 30 FHEERN O=C(CSc1n[nH]c(N=NC2CCCC2)n1)Nc1ccc(Cl)cc1 ZINC000020478437 527049068 /nfs/dbraw/zinc/04/90/68/527049068.db2.gz RJYVCYUEMJLBET-UHFFFAOYSA-N 0 0 364.862 3.531 10 30 FHEERN O=S(=O)(Nc1ccc(F)cc1)c1ccc(-c2ccc(/C=N/O)o2)cc1 ZINC000226306466 527248850 /nfs/dbraw/zinc/24/88/50/527248850.db2.gz VHVQVRLONHELAH-YBFXNURJSA-N 0 0 360.366 3.695 10 30 FHEERN O/N=C/c1ccc(OCc2ccc(F)cc2)c(I)c1 ZINC000253569299 527588704 /nfs/dbraw/zinc/58/87/04/527588704.db2.gz MEDAECLSDPCVAI-CAOOACKPSA-N 0 0 371.149 3.817 10 30 FHEERN CCc1ccc([C@H]2CCCCN2C(=O)COc2ccc(C#N)cc2OC)o1 ZINC000128606915 568072769 /nfs/dbraw/zinc/07/27/69/568072769.db2.gz HSTRCZFMIMRFNQ-QGZVFWFLSA-N 0 0 368.433 3.855 10 30 FHEERN CCOC(=O)c1sc2nc(CSCCC#N)nc(Cl)c2c1C ZINC000003887738 570570164 /nfs/dbraw/zinc/57/01/64/570570164.db2.gz JFEFDGOIHWXLOH-UHFFFAOYSA-N 0 0 355.872 3.977 10 30 FHEERN C=CCNC(=O)[C@@H]1CC[C@@H](c2ccc(F)c(C)c2)N(C(=O)C2CCCC2)C1 ZINC000034715391 210169992 /nfs/dbraw/zinc/16/99/92/210169992.db2.gz FBRHURWKGASHRB-QUCCMNQESA-N 0 0 372.484 3.906 10 30 FHEERN C=CCOc1ccccc1NC(=S)NC(=O)Cc1ccc(Cl)cc1 ZINC000009697017 210137448 /nfs/dbraw/zinc/13/74/48/210137448.db2.gz XMEQZKISPBEXII-UHFFFAOYSA-N 0 0 360.866 3.961 10 30 FHEERN C=C(C)COc1ccc(NC(=O)[C@@H](C)Oc2ccccc2[N+](=O)[O-])cc1 ZINC000009813516 210136424 /nfs/dbraw/zinc/13/64/24/210136424.db2.gz WLUPWDHADXXMCK-CQSZACIVSA-N 0 0 356.378 3.956 10 30 FHEERN C=C(C)n1c2cc(C)c(C)cc2n(CCOc2ccc(OC)cc2)c1=O ZINC000040311376 210044779 /nfs/dbraw/zinc/04/47/79/210044779.db2.gz CNNMYVVATABVGF-UHFFFAOYSA-N 0 0 352.434 3.998 10 30 FHEERN C=CCN(CC=C)C(=O)Cn1c2ccccc2nc1-c1ccc(OC)cc1 ZINC000040249792 210044370 /nfs/dbraw/zinc/04/43/70/210044370.db2.gz DUUCDUZMKSLWJQ-UHFFFAOYSA-N 0 0 361.445 3.913 10 30 FHEERN CCN1C(=O)/C(=C/c2nc3ccccc3[nH]2)S/C1=N\c1cccc(O)c1 ZINC000016935840 211174160 /nfs/dbraw/zinc/17/41/60/211174160.db2.gz UKAAPENSEBOKLX-CMLHKUKGSA-N 0 0 364.430 3.892 10 30 FHEERN CN(C)c1ccc(/C=C2\S/C(=N\c3cccc(O)c3)N(C)C2=O)cc1 ZINC000016937133 211173877 /nfs/dbraw/zinc/17/38/77/211173877.db2.gz IVKIBMLLWNXGPP-WGZDZCCCSA-N 0 0 353.447 3.692 10 30 FHEERN Cc1ccc(/N=C2\S/C(=C\c3cccc([N+](=O)[O-])c3)C(=O)N2C)c(O)c1 ZINC000016936139 211173399 /nfs/dbraw/zinc/17/33/99/211173399.db2.gz QNJAGWMUJCQWOG-OHBWFZAWSA-N 0 0 369.402 3.843 10 30 FHEERN C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)c1ccc(Cl)c(Cl)c1 ZINC000016087311 211155716 /nfs/dbraw/zinc/15/57/16/211155716.db2.gz HYGIUGNIQAKCFB-SNVBAGLBSA-N 0 0 355.246 3.905 10 30 FHEERN C=CCn1c2ccc(F)cc2s/c1=N\C(=O)c1cccc([N+](=O)[O-])c1 ZINC000006304500 519263025 /nfs/dbraw/zinc/26/30/25/519263025.db2.gz KNOPRKFGGNVJEL-ZPHPHTNESA-N 0 0 357.366 3.677 10 30 FHEERN CCCCCOc1ccc(C=NN2C(=S)N=NC2CCC)cc1OC ZINC000001916001 520250859 /nfs/dbraw/zinc/25/08/59/520250859.db2.gz GJSTUKBRFDXAEW-UYRXBGFRSA-N 0 0 362.499 3.979 10 30 FHEERN CCCCc1ccc(C[C@@H]2S/C(=N\N=C/c3ccco3)NC2=O)cc1 ZINC000033386849 521274769 /nfs/dbraw/zinc/27/47/69/521274769.db2.gz MTTKKYWVJUYXSP-IZQLPPHKSA-N 0 0 355.463 3.786 10 30 FHEERN COc1cc(C=Nn2c(C)n[nH]c2=S)ccc1OCc1ccccc1 ZINC000015987959 522011101 /nfs/dbraw/zinc/01/11/01/522011101.db2.gz GXMQVHBXYDODHC-ODLFYWEKSA-N 0 0 354.435 3.719 10 30 FHEERN COc1cc(C#N)ccc1OCC(=O)N[C@H]1CC[C@H](C)c2ccccc21 ZINC000159446215 568473084 /nfs/dbraw/zinc/47/30/84/568473084.db2.gz JPNHUGHXTWBRRD-KSSFIOAISA-N 0 0 350.418 3.700 10 30 FHEERN Cc1ccccc1/C=N/N=c1/scc(-c2ccc([N+](=O)[O-])cc2)n1C ZINC000001415377 570499236 /nfs/dbraw/zinc/49/92/36/570499236.db2.gz OJHSPHZBXVAYMQ-DSTXHIGZSA-N 0 0 352.419 3.905 10 30 FHEERN CC(C)c1noc([C@H](NC(=O)N[C@@H](C)c2ccco2)C2CCOCC2)n1 ZINC000328619105 571324442 /nfs/dbraw/zinc/32/44/42/571324442.db2.gz FLQJQWZUZFKPKH-SWLSCSKDSA-N 0 0 362.430 3.519 10 30 FHEERN CN(C)c1ccc(N[C@H]2CCCN(C(=O)Nc3ccsc3)CC2)cn1 ZINC000328656511 571326277 /nfs/dbraw/zinc/32/62/77/571326277.db2.gz ZJKOVBDCZXPCDJ-AWEZNQCLSA-N 0 0 359.499 3.721 10 30 FHEERN C#CCNC(=O)c1cnc(-c2ccccc2)nc1N(C)c1ccc(C)cc1 ZINC000034922123 210170577 /nfs/dbraw/zinc/17/05/77/210170577.db2.gz RSKORZBDFZIGIK-UHFFFAOYSA-N 0 0 356.429 3.583 10 30 FHEERN N#Cc1ccc(Cn2nc(Cc3ccccc3)c3ccccc3c2=O)cc1 ZINC000032647207 210168129 /nfs/dbraw/zinc/16/81/29/210168129.db2.gz MDGADAJSMJOSTA-UHFFFAOYSA-N 0 0 351.409 3.907 10 30 FHEERN C=C(C)COc1cccc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000009697420 210137392 /nfs/dbraw/zinc/13/73/92/210137392.db2.gz OKEWBXMMSXOCGG-UHFFFAOYSA-N 0 0 371.418 3.677 10 30 FHEERN C=C(C)COc1ccccc1NC(=S)NC(=O)c1ccccc1[N+](=O)[O-] ZINC000009697323 210136498 /nfs/dbraw/zinc/13/64/98/210136498.db2.gz FJEOWSIUSUDOOR-UHFFFAOYSA-N 0 0 371.418 3.677 10 30 FHEERN C=CCNC(=O)Cn1c2ccccc2nc1-c1ccc(Br)cc1 ZINC000040307593 210045342 /nfs/dbraw/zinc/04/53/42/210045342.db2.gz DJIPXKLRKRCWMA-UHFFFAOYSA-N 0 0 370.250 3.768 10 30 FHEERN C=C(C)C(=O)NCc1nc2ccccc2n1CCOc1cc(C)cc(C)c1 ZINC000040194219 210043981 /nfs/dbraw/zinc/04/39/81/210043981.db2.gz TVQSMRPGJFACTM-UHFFFAOYSA-N 0 0 363.461 3.924 10 30 FHEERN CCN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S/C1=N\c1ccc(O)cc1 ZINC000016935989 211174022 /nfs/dbraw/zinc/17/40/22/211174022.db2.gz QBMFVHHYXUHBMB-UGZHYMOWSA-N 0 0 369.402 3.924 10 30 FHEERN Cc1ccc(/N=C2/NC(=O)/C(=C/C3=Cc4ccccc4OC3)S2)c(O)c1 ZINC000016937294 211173432 /nfs/dbraw/zinc/17/34/32/211173432.db2.gz GQXUMXWSUORNAM-ZDLGFXPLSA-N 0 0 364.426 3.911 10 30 FHEERN CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N\c1cccc(O)c1 ZINC000016935780 211173467 /nfs/dbraw/zinc/17/34/67/211173467.db2.gz DUGTUMWABPZNCW-WKNSCJBRSA-N 0 0 370.430 3.730 10 30 FHEERN COc1cccc(/C=C2\S/C(=N\c3ccc(C)cc3O)NC2=O)c1OC ZINC000016937217 211172914 /nfs/dbraw/zinc/17/29/14/211172914.db2.gz FAVFWLPHPKOGPM-YBEGLDIGSA-N 0 0 370.430 3.609 10 30 FHEERN CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@H]3CC[C@H](OC(C)=O)[C@]3(C)C[C@H]3O[C@]231 ZINC000004280505 210520328 /nfs/dbraw/zinc/52/03/28/210520328.db2.gz RTQHUAHEQACVGY-MCSHHISBSA-N 0 0 370.445 3.520 10 30 FHEERN Cc1nc(N)sc1-c1cc(-c2cccc3ncccc32)c(C#N)c(N)n1 ZINC000071639520 221353333 /nfs/dbraw/zinc/35/33/33/221353333.db2.gz FHBUIWYRLATDKE-UHFFFAOYSA-N 0 0 358.430 3.765 10 30 FHEERN CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(CC#N)cc1 ZINC000071801519 221377539 /nfs/dbraw/zinc/37/75/39/221377539.db2.gz HNQQPPGZVWCGHN-SFHVURJKSA-N 0 0 369.852 3.799 10 30 FHEERN Cc1ccc(Cl)cc1N1CCN(c2snc(Cl)c2C#N)CC1 ZINC000097466757 132305736 /nfs/dbraw/zinc/30/57/36/132305736.db2.gz VHVYSIUBZHNHQM-UHFFFAOYSA-N 0 0 353.278 3.957 10 30 FHEERN C=CCOC(=O)c1cc(NC(=O)C(F)(F)F)ccc1N1CCC(C)CC1 ZINC000226278940 132374962 /nfs/dbraw/zinc/37/49/62/132374962.db2.gz LJPRVAZUFMNLTL-UHFFFAOYSA-N 0 0 370.371 3.767 10 30 FHEERN COc1ccc2c(c1)/C(=C\c1cc(OC)c(OC)c(OC)c1)C(=O)CC2 ZINC000095574255 221962611 /nfs/dbraw/zinc/96/26/11/221962611.db2.gz VZEAHISUVMTYPJ-RQZCQDPDSA-N 0 0 354.402 3.777 10 30 FHEERN O=S1(=O)CCC(=NNc2ccccc2C(F)(F)F)c2cc(F)ccc21 ZINC000097991268 222218794 /nfs/dbraw/zinc/21/87/94/222218794.db2.gz XMOBUZDRRRVCNY-FYJGNVAPSA-N 0 0 372.343 3.838 10 30 FHEERN CC1CCN(S(=O)(=O)c2ccc(/N=C/c3ccccc3O)cc2)CC1 ZINC000100040238 222232461 /nfs/dbraw/zinc/23/24/61/222232461.db2.gz QXMIZVCXZBMIQX-XSFVSMFZSA-N 0 0 358.463 3.563 10 30 FHEERN O=C1C=Cc2ccccc2C1=NNc1ccc(I)cc1 ZINC000100209935 222238370 /nfs/dbraw/zinc/23/83/70/222238370.db2.gz KYUHUTQTMRJCBG-KNTRCKAVSA-N 0 0 374.181 3.703 10 30 FHEERN CCOc1cc(/C=N\NC(=S)NCc2ccccc2)ccc1OC(C)C ZINC000033286696 263395659 /nfs/dbraw/zinc/39/56/59/263395659.db2.gz QTYQQBZHZYYVII-HMAPJEAMSA-N 0 0 371.506 3.871 10 30 FHEERN 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 ZINC000004098373 518557063 /nfs/dbraw/zinc/55/70/63/518557063.db2.gz SHCRDCOTRILILT-WOBDGSLYSA-N 0 0 360.450 3.545 10 30 in-vitro FHEERN CCOC(=O)[C@H]1C(=O)C=C(c2ccco2)C[C@@H]1c1ccc(OC)c(OC)c1 ZINC000004919405 521277284 /nfs/dbraw/zinc/27/72/84/521277284.db2.gz JGXVCLXOJFWVMG-FOIQADDNSA-N 0 0 370.401 3.616 10 30 FHEERN Oc1ccccc1C=NNc1nnc(SCc2ccccc2Cl)[nH]1 ZINC000006336719 526369832 /nfs/dbraw/zinc/36/98/32/526369832.db2.gz HQEHAJOEDSKNRI-GIJQJNRQSA-N 0 0 359.842 3.902 10 30 FHEERN COc1cc(C#N)ccc1OCC(=O)N[C@H]1CC[C@@H](C)c2ccccc21 ZINC000159446105 568473122 /nfs/dbraw/zinc/47/31/22/568473122.db2.gz JPNHUGHXTWBRRD-KDOFPFPSSA-N 0 0 350.418 3.700 10 30 FHEERN C[C@H]1/C(=N\O)C[C@H](c2ccc([N+](=O)[O-])cc2)N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000138283489 570626609 /nfs/dbraw/zinc/62/66/09/570626609.db2.gz LFGUOKSONBHVJF-HFIIZNFXSA-N 0 0 370.365 3.745 10 30 FHEERN CSc1sc(C)cc1/C=N/N(C)S(=O)(=O)c1ccc(C)cc1 ZINC000005187694 571119304 /nfs/dbraw/zinc/11/93/04/571119304.db2.gz GAFVGBJWSQXXCY-MHWRWJLKSA-N 0 0 354.522 3.741 10 30 FHEERN C=C(C)COc1cccc(NC(=S)NC(=O)c2ccccc2OC)c1 ZINC000009697457 210137976 /nfs/dbraw/zinc/13/79/76/210137976.db2.gz JGUIUZHEFIVUPZ-UHFFFAOYSA-N 0 0 356.447 3.777 10 30 FHEERN C=C(C)COc1ccccc1NC(=S)NC(=O)c1ccccc1OC ZINC000009697359 210137367 /nfs/dbraw/zinc/13/73/67/210137367.db2.gz ACTWZMOIYCWPSJ-UHFFFAOYSA-N 0 0 356.447 3.777 10 30 FHEERN C=C(C)COc1ccc(NC(=O)/C(=C/c2ccccc2)NC(C)=O)cc1 ZINC000009813377 210136613 /nfs/dbraw/zinc/13/66/13/210136613.db2.gz LOAVHLYFTJGFPA-MOSHPQCFSA-N 0 0 350.418 3.757 10 30 FHEERN Cc1nc(CN(C)CC(=O)Nc2sc3c(c2C#N)CCCCC3)cs1 ZINC000063515765 210088008 /nfs/dbraw/zinc/08/80/08/210088008.db2.gz YMTSETFIVSFVNM-UHFFFAOYSA-N 0 0 374.535 3.724 10 30 FHEERN Cc1nc(C)c(Cn2ccnc2-c2ccc(C#CC(C)(C)O)cc2)s1 ZINC000077407379 210068705 /nfs/dbraw/zinc/06/87/05/210068705.db2.gz JURZWNHTYNSPCA-UHFFFAOYSA-N 0 0 351.475 3.794 10 30 FHEERN C=CCNc1ncnc(Oc2ccc(Br)cc2)c1[N+](=O)[O-] ZINC000040599063 210043971 /nfs/dbraw/zinc/04/39/71/210043971.db2.gz ZCOBUQDXGKRWRB-UHFFFAOYSA-N 0 0 351.160 3.538 10 30 FHEERN CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](O)C2=CO1 ZINC000033982693 211614735 /nfs/dbraw/zinc/61/47/35/211614735.db2.gz ZFOBGKZKFOAYTR-ZZSXOZOGSA-N 0 0 350.842 3.521 10 30 FHEERN CC(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1cccc([N+](=O)[O-])c1)C2=O ZINC000033811688 211611980 /nfs/dbraw/zinc/61/19/80/211611980.db2.gz AJDKNEHFXGZCNS-MFOYZWKCSA-N 0 0 353.330 3.772 10 30 FHEERN CN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S/C1=N\c1cccc(O)c1 ZINC000016937139 211174051 /nfs/dbraw/zinc/17/40/51/211174051.db2.gz WLSMZQCIXULUBM-SJPQCXBQSA-N 0 0 355.375 3.534 10 30 FHEERN COc1ccccc1CCNC(=S)Nc1ccc(Br)cn1 ZINC000013477221 211035507 /nfs/dbraw/zinc/03/55/07/211035507.db2.gz CFPGPGUIWGTJJR-UHFFFAOYSA-N 0 0 366.284 3.793 10 30 FHEERN Cc1cc(Nc2cc(C)c(C#N)c(N[C@H](C)CCCC(C)(C)O)n2)n[nH]1 ZINC000071295348 221341067 /nfs/dbraw/zinc/34/10/67/221341067.db2.gz XHHRGYCOEVNAKV-CYBMUJFWSA-N 0 0 356.474 3.778 10 30 in-vitro FHEERN C=CCOC(=O)c1cc(NC(=O)C(F)(F)F)ccc1N1CCCCC1 ZINC000226278951 132374943 /nfs/dbraw/zinc/37/49/43/132374943.db2.gz IAGFWQHEOCBVAN-UHFFFAOYSA-N 0 0 356.344 3.521 10 30 FHEERN CCN(CC)S(=O)(=O)c1ccc(/N=C/c2ccc(N(C)C)cc2)cc1 ZINC000100191646 222238294 /nfs/dbraw/zinc/23/82/94/222238294.db2.gz FZIKLRMOYPDIHX-HMMYKYKNSA-N 0 0 359.495 3.534 10 30 FHEERN O=[N+]([O-])c1ccc(N=NCc2ccc(Cl)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1 ZINC000100481359 222245357 /nfs/dbraw/zinc/24/53/57/222245357.db2.gz ZNRTVMJSCJGMGD-CHHVJCJISA-N 0 0 365.689 3.511 10 30 FHEERN N#CC(=NNc1cccc([N+](=O)[O-])c1)C(=O)c1ccc(Br)cc1 ZINC000103847639 222345389 /nfs/dbraw/zinc/34/53/89/222345389.db2.gz YUZBUEYGRDAFSB-RGEXLXHISA-N 0 0 373.166 3.532 10 30 FHEERN C=C(C(=O)c1ccc(O)c(OC)c1)C(C)C(=O)c1ccc(O)c(OC)c1 ZINC000015222309 522049848 /nfs/dbraw/zinc/04/98/48/522049848.db2.gz ZTNYRNGTBAGYIZ-VAWYXSNFSA-N 0 0 356.374 3.517 10 30 FHEERN COc1ccc(-c2csc(N=NCc3ccc(F)cc3)n2)cc1OC ZINC000026507651 523159588 /nfs/dbraw/zinc/15/95/88/523159588.db2.gz AMRXSYNLCREZFK-KEBDBYFISA-N 0 0 357.410 3.834 10 30 FHEERN COc1ccc(NS(=O)(=O)c2ccc(-c3ccc(/C=N/O)o3)cc2)cc1 ZINC000226306487 524689484 /nfs/dbraw/zinc/68/94/84/524689484.db2.gz ZRLHMTLNFIMNLM-XDHOZWIPSA-N 0 0 372.402 3.564 10 30 FHEERN O/N=C/c1ccc(OCc2ccccc2)c(I)c1 ZINC000253567801 527588770 /nfs/dbraw/zinc/58/87/70/527588770.db2.gz KMDBZGZEYGILJS-CXUHLZMHSA-N 0 0 353.159 3.678 10 30 FHEERN CCc1ccc([C@@H]2CCCCN2C(=O)COc2ccc(C#N)cc2OC)o1 ZINC000128606676 568073947 /nfs/dbraw/zinc/07/39/47/568073947.db2.gz HSTRCZFMIMRFNQ-KRWDZBQOSA-N 0 0 368.433 3.855 10 30 FHEERN Cc1cccc2nc(CNC(=O)[C@H]3C[C@@]34CCOc3ccc(F)cc34)cn21 ZINC000328604415 571323894 /nfs/dbraw/zinc/32/38/94/571323894.db2.gz JPULCSUKWSFBAZ-DYESRHJHSA-N 0 0 365.408 3.979 10 30 FHEERN Cc1ccn2cc(CNC(=O)[C@H]3C[C@@]34CCOc3ccc(F)cc34)nc2c1 ZINC000328605430 571323916 /nfs/dbraw/zinc/32/39/16/571323916.db2.gz NPECFXPHRZXEII-DYESRHJHSA-N 0 0 365.408 3.979 10 30 FHEERN N#Cc1cc([N+](=O)[O-])ccc1NCC1(c2cccc(F)c2)CCOCC1 ZINC000054981707 210068605 /nfs/dbraw/zinc/06/86/05/210068605.db2.gz NEOGONKWGUISFK-UHFFFAOYSA-N 0 0 355.369 3.766 10 30 FHEERN C=CCc1ccc(OCCn2c(CCCO)nc3ccccc32)c(OC)c1 ZINC000040225307 210045227 /nfs/dbraw/zinc/04/52/27/210045227.db2.gz NFVMFAOCJXCZLI-UHFFFAOYSA-N 0 0 366.461 3.777 10 30 FHEERN C=CCn1c(CNC(=O)c2ccc(Br)cc2)nc2ccccc21 ZINC000040280716 210044188 /nfs/dbraw/zinc/04/41/88/210044188.db2.gz PLIZSTFUDKKSRC-UHFFFAOYSA-N 0 0 370.250 3.915 10 30 FHEERN CCCCN1C(=O)C(O)=C(C(=O)CC(C)C)[C@@H]1c1ccc(N(C)C)cc1 ZINC000040357957 211740905 /nfs/dbraw/zinc/74/09/05/211740905.db2.gz ATFFHRMZEYFASJ-IBGZPJMESA-N 0 0 358.482 3.863 10 30 FHEERN COC(=O)C1=C(C)NC(=Cc2cc(C)n(-c3cc(C)ccc3C)c2C)C1=O ZINC000033323863 211600331 /nfs/dbraw/zinc/60/03/31/211600331.db2.gz SZYKGDPQCXECFF-WOJGMQOQSA-N 0 0 364.445 3.671 10 30 FHEERN O=c1[nH][nH]c2c1[C@@H](c1cc(Cl)ccc1O)C1=C(N2)c2ccccc2C1=O ZINC000018196259 211193673 /nfs/dbraw/zinc/19/36/73/211193673.db2.gz JVCVOBMOAHRWKT-ZDUSSCGKSA-N 0 0 365.776 3.639 10 30 FHEERN C=CCN1C(=O)/C(=C/c2cccc(O)c2)S/C1=N\c1ccc(O)cc1 ZINC000016934823 211174086 /nfs/dbraw/zinc/17/40/86/211174086.db2.gz XNPHHVXQNLGCRV-QTBWCZOLSA-N 0 0 352.415 3.888 10 30 FHEERN COc1ccc(/C=C2\S/C(=N\c3cccc(O)c3)N(C)C2=O)c(OC)c1 ZINC000016937085 211173795 /nfs/dbraw/zinc/17/37/95/211173795.db2.gz APTGHDUSXFQWBE-SQMICBTESA-N 0 0 370.430 3.643 10 30 FHEERN N#CCOc1ccccc1CNc1ccc(I)cc1 ZINC000037247431 211075542 /nfs/dbraw/zinc/07/55/42/211075542.db2.gz IXQCYIVRARAQMC-UHFFFAOYSA-N 0 0 364.186 3.806 10 30 FHEERN CC(=O)Oc1ccc2c(c1)CC[C@H]1[C@H]3CC[C@H](OC(C)=O)[C@@]3(C)C[C@H]3O[C@]231 ZINC000004280506 210520194 /nfs/dbraw/zinc/52/01/94/210520194.db2.gz RTQHUAHEQACVGY-HQZKGGBDSA-N 0 0 370.445 3.520 10 30 FHEERN COc1ccccc1/C=N/c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000100038020 222232845 /nfs/dbraw/zinc/23/28/45/222232845.db2.gz GSAHFDAYXZOZTN-HMMYKYKNSA-N 0 0 358.463 3.620 10 30 FHEERN COC1C=C(C(=S)NCc2ccc(F)c(C(F)(F)F)c2)C=CC1=O ZINC000100474465 222244863 /nfs/dbraw/zinc/24/48/63/222244863.db2.gz QNFCCXMXXFELNG-XNTDXEJSSA-N 0 0 359.344 3.745 10 30 FHEERN FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC[C@@H]1CO1 ZINC000103539831 222338589 /nfs/dbraw/zinc/33/85/89/222338589.db2.gz KMIGYHDUVWFLSB-SCSAIBSYSA-N 0 0 356.131 3.505 10 30 FHEERN CCOc1cc(/C=N\n2cnnc2)ccc1OCc1ccccc1Cl ZINC000033319518 263395420 /nfs/dbraw/zinc/39/54/20/263395420.db2.gz KMTQGYINHWEEBR-YVNNLAQVSA-N 0 0 356.813 3.791 10 30 FHEERN N#Cc1cccc(/N=c2\oc3c(Cl)cc(Cl)cc3cc2C(N)=O)c1 ZINC000004177678 518196639 /nfs/dbraw/zinc/19/66/39/518196639.db2.gz NYDNEVYNJMICGT-XLNRJJMWSA-N 0 0 358.184 3.943 10 30 FHEERN C=CCc1ccccc1OCc1ccc(C(=O)N2C[C@H](C)O[C@@H](C)C2)o1 ZINC000027984001 519147381 /nfs/dbraw/zinc/14/73/81/519147381.db2.gz KMLCWRMTNLXLIW-HOTGVXAUSA-N 0 0 355.434 3.837 10 30 FHEERN CCCCCC(=O)/C=C/[C@H]1[C@H](OC(=O)c2ccccc2)C[C@H]2OC(=O)C[C@H]12 ZINC000034173003 519921583 /nfs/dbraw/zinc/92/15/83/519921583.db2.gz OCWSJGXEQPXXSZ-OGWVVLLKSA-N 0 0 370.445 3.869 10 30 FHEERN COc1ccc(/C=N\CCC/N=C\c2ccc(OC)c(OC)c2)cc1OC ZINC000105115427 523458731 /nfs/dbraw/zinc/45/87/31/523458731.db2.gz CVQUKSXLPMUVED-VMTNTFKOSA-N 0 0 370.449 3.649 10 30 FHEERN O=C(CO/N=C(/c1cc2ccncc2[nH]1)c1ccccc1)Nc1ccccc1 ZINC000144271683 526905590 /nfs/dbraw/zinc/90/55/90/526905590.db2.gz YRQKGUYEIMEJAP-XTCLZLMSSA-N 0 0 370.412 3.971 10 30 FHEERN N#Cc1ccc(CO[C@H]2COCCN(c3nc4ccccc4s3)C2)cc1 ZINC000085436003 560071646 /nfs/dbraw/zinc/07/16/46/560071646.db2.gz RJMSKZQHIZPWSW-QGZVFWFLSA-N 0 0 365.458 3.590 10 30 FHEERN C=CCC[C@@H](C(=O)N[C@H]1CCc2nc(C(C)C)nn2C1)c1ccccc1 ZINC000186294861 567899772 /nfs/dbraw/zinc/89/97/72/567899772.db2.gz KDCZWZWMUAFPGM-ZWKOTPCHSA-N 0 0 352.482 3.583 10 30 FHEERN CC(C)(C)/N=C(\C#N)[C@@H]1c2ccccc2OCC(=O)N1Cc1ccccc1 ZINC000075566639 570617906 /nfs/dbraw/zinc/61/79/06/570617906.db2.gz XNNAUJHDVKOKQH-PESPDQJRSA-N 0 0 361.445 3.912 10 30 FHEERN CC(=O)O/N=C/c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1 ZINC000085346715 571274714 /nfs/dbraw/zinc/27/47/14/571274714.db2.gz FWOFANIWGXLCMN-VIZOYTHASA-N 0 0 353.128 3.514 10 30 FHEERN Cn1c(CNC(=O)[C@H]2C[C@@]23CCOc2ccc(F)cc23)nc2ccccc21 ZINC000328604662 571323909 /nfs/dbraw/zinc/32/39/09/571323909.db2.gz KTBMSESBZPMSSP-QVKFZJNVSA-N 0 0 365.408 3.909 10 30 FHEERN C=C(C)COc1ccc(NC(=O)[C@H](C)Oc2ccccc2[N+](=O)[O-])cc1 ZINC000009813510 210138023 /nfs/dbraw/zinc/13/80/23/210138023.db2.gz WLUPWDHADXXMCK-AWEZNQCLSA-N 0 0 356.378 3.956 10 30 FHEERN C=CCOc1ccc(C(=O)Nc2nonc2-c2ccc(OC)cc2C)cc1 ZINC000047133244 210059190 /nfs/dbraw/zinc/05/91/90/210059190.db2.gz QUQPZUZNSXLARH-UHFFFAOYSA-N 0 0 365.389 3.871 10 30 FHEERN C=C(C)C(=O)NCc1nc2ccccc2n1CCOc1cc(C)ccc1C ZINC000040194209 210043801 /nfs/dbraw/zinc/04/38/01/210043801.db2.gz YOPWRNNJNASUNI-UHFFFAOYSA-N 0 0 363.461 3.924 10 30 FHEERN CN(C)/C=C(/C(=O)C(F)(F)F)c1onc(-c2ccccc2Cl)c1C#N ZINC000034262472 211615684 /nfs/dbraw/zinc/61/56/84/211615684.db2.gz ZPPJVULDPSSDJE-DHZHZOJOSA-N 0 0 369.730 3.901 10 30 FHEERN O=c1[nH][nH]c2c1[C@H](c1cc(Cl)ccc1O)C1=C(N2)c2ccccc2C1=O ZINC000018196260 211193853 /nfs/dbraw/zinc/19/38/53/211193853.db2.gz JVCVOBMOAHRWKT-CYBMUJFWSA-N 0 0 365.776 3.639 10 30 FHEERN COc1ccc(/C=C2\S/C(=N\c3ccc(C)cc3O)NC2=O)cc1OC ZINC000016937226 211174013 /nfs/dbraw/zinc/17/40/13/211174013.db2.gz IIKWESWCVXSCPY-YVLHZVERSA-N 0 0 370.430 3.609 10 30 FHEERN CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)S/C1=N\c1ccc(O)cc1 ZINC000016935960 211173647 /nfs/dbraw/zinc/17/36/47/211173647.db2.gz MXCAGVHCFFCXJA-WKNSCJBRSA-N 0 0 368.414 3.745 10 30 FHEERN Fc1ccc(CCNC(=S)Nc2ccc(Br)cn2)cc1 ZINC000013477225 211035395 /nfs/dbraw/zinc/03/53/95/211035395.db2.gz SDMLMNPOMWSLBF-UHFFFAOYSA-N 0 0 354.248 3.924 10 30 in-vivo FHEERN CC(=O)N(O)c1ccc2c(c1)Cc1cc(I)ccc1-2 ZINC000001842160 210372607 /nfs/dbraw/zinc/37/26/07/210372607.db2.gz LTIZSYIWZCVHEB-UHFFFAOYSA-N 0 0 365.170 3.605 10 30 FHEERN Cc1nn(-c2ccccc2)c(C)c1C=NN1C(=S)N=NC1c1ccccc1 ZINC000001183872 210332744 /nfs/dbraw/zinc/33/27/44/210332744.db2.gz OVKQCESWTWXCJU-BKUYFWCQSA-N 0 0 374.473 3.919 10 30 FHEERN CC(=O)Oc1ccc(O)c2c1C(=O)C(Cl)=C(Nc1ccc(C)cc1)C2=O ZINC000100257011 222239586 /nfs/dbraw/zinc/23/95/86/222239586.db2.gz LKONOJWWUVDXKK-UHFFFAOYSA-N 0 0 371.776 3.567 10 30 FHEERN CCOCCOC(=NC(=O)c1ccc(C(F)(F)F)cc1)N[C@H](C)CC ZINC000004717131 263336574 /nfs/dbraw/zinc/33/65/74/263336574.db2.gz DSBCVNHFXSEWMZ-GFCCVEGCSA-N 0 0 360.376 3.643 10 30 FHEERN COc1ccc(CN=Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc1 ZINC000033295416 263395664 /nfs/dbraw/zinc/39/56/64/263395664.db2.gz WVIFQBGMGQNWPM-JAIQZWGSSA-N 0 0 369.446 3.704 10 30 FHEERN CCN(CC)S(=O)(=O)c1ccc(N=NC=C(C)Cc2ccccc2)nc1 ZINC000006919362 520798240 /nfs/dbraw/zinc/79/82/40/520798240.db2.gz SQWUCDZNFUWTOF-DWGFUGGISA-N 0 0 372.494 3.613 10 30 FHEERN COc1sc(SC)cc1C=N[N-]c1nc2nc3ccccc3c-2[nH][nH+]1 ZINC000006380386 570646330 /nfs/dbraw/zinc/64/63/30/570646330.db2.gz RQYFNTILUXSXQV-CAOOACKPSA-N 0 0 370.463 3.744 10 30 FHEERN C#CCOC(=O)c1cc([N+](=O)[O-])cc2nc(-c3ccccc3Cl)oc21 ZINC000073641946 571109526 /nfs/dbraw/zinc/10/95/26/571109526.db2.gz BNTIAESOZZNTFZ-UHFFFAOYSA-N 0 0 356.721 3.846 10 30 FHEERN COCCNc1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)cc1C#N ZINC000536952853 571113142 /nfs/dbraw/zinc/11/31/42/571113142.db2.gz FWHSJBQZZVDFGX-UHFFFAOYSA-N 0 0 357.454 3.641 10 30 FHEERN COc1cccc(CNC(=O)[C@H]2C[C@@]23CCOc2ccc(OC)cc23)c1 ZINC000328603968 571323840 /nfs/dbraw/zinc/32/38/40/571323840.db2.gz HXMHHUHEPXUESJ-WIYYLYMNSA-N 0 0 353.418 3.901 10 30 FHEERN COc1ccc(CNC(=O)[C@H]2CCO[C@@H]2c2cnn(C(C)C)c2)c(F)c1 ZINC000328622828 571324485 /nfs/dbraw/zinc/32/44/85/571324485.db2.gz IRZDEWIDYRKASC-FUHWJXTLSA-N 0 0 361.417 3.846 10 30 FHEERN CN(C)c1ccc(N[C@@H]2CCCN(C(=O)Nc3ccsc3)CC2)cn1 ZINC000328656513 571326228 /nfs/dbraw/zinc/32/62/28/571326228.db2.gz ZJKOVBDCZXPCDJ-CQSZACIVSA-N 0 0 359.499 3.721 10 30 FHEERN CCCCCCCC/C=C\CCCC(=O)[C@H](C(=O)[O-])[C@@H](O)C[N+](C)(C)C ZINC000604973094 717185528 /nfs/dbraw/zinc/18/55/28/717185528.db2.gz WEMJFILCCBQDPC-YJVWZAPGSA-O 0 0 370.554 3.801 10 30 FHEERN O=C(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1ccnc1 ZINC000169804818 222593996 /nfs/dbraw/zinc/59/39/96/222593996.db2.gz BVGWKKIRRSZPDX-UHFFFAOYSA-N 0 0 358.160 3.726 10 30 FHEERN CCc1cc([C@@](C#CC2CC2)(OCC2CC2)C(F)(F)F)c(=O)[nH]c1C ZINC000026836257 210244220 /nfs/dbraw/zinc/24/42/20/210244220.db2.gz DWVSHPRSOSSELY-GOSISDBHSA-N 0 0 353.384 3.843 10 30 FHEERN CC(C)=CC#C/C(C)=C/C[C@H](OC(C)=O)C(/C=C/OC(C)=O)=C\OC(C)=O ZINC000033822024 210171234 /nfs/dbraw/zinc/17/12/34/210171234.db2.gz INZBEAIXTUMDIW-WXBLODKZSA-N 0 0 374.433 3.748 10 30 FHEERN C=CCn1c(=O)c(-c2ccccc2)nnc1SCc1ccc(F)cc1 ZINC000028537563 210164730 /nfs/dbraw/zinc/16/47/30/210164730.db2.gz LLSIJFSQCAZCKX-UHFFFAOYSA-N 0 0 353.422 3.923 10 30 FHEERN C=C(C)COc1cccc(NC(=S)NC(=O)Cc2ccc(OC)cc2)c1 ZINC000009697437 210138171 /nfs/dbraw/zinc/13/81/71/210138171.db2.gz OZPGNHQTLKBLKP-UHFFFAOYSA-N 0 0 370.474 3.706 10 30 FHEERN C#CCn1c(CCNC(=O)C23CC4CC(CC(C4)C2)C3)nc2ccccc21 ZINC000008787182 210137048 /nfs/dbraw/zinc/13/70/48/210137048.db2.gz PFZQPJKRTNMREY-UHFFFAOYSA-N 0 0 361.489 3.545 10 30 FHEERN C=CCN(CC(=O)N(Cc1ccc(C)s1)Cc1ccc(F)cc1)C(C)=O ZINC000004920579 210105113 /nfs/dbraw/zinc/10/51/13/210105113.db2.gz LLFGLFMHCAJRBQ-UHFFFAOYSA-N 0 0 374.481 3.759 10 30 FHEERN C=C(Br)Cn1c(CNC(=O)C(C)(C)C)nc2ccccc21 ZINC000040190227 210044804 /nfs/dbraw/zinc/04/48/04/210044804.db2.gz YIJCTWSLNAMWGP-UHFFFAOYSA-N 0 0 350.260 3.607 10 30 FHEERN Cc1c(C(N)=O)oc2c1C(=NNc1cccc(C(F)(F)F)c1)CCC2 ZINC000040824016 211760974 /nfs/dbraw/zinc/76/09/74/211760974.db2.gz CUNJXDAWFIONJW-FSJBWODESA-N 0 0 351.328 3.858 10 30 FHEERN CN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S/C1=N\c1cccc(O)c1 ZINC000016937142 211173863 /nfs/dbraw/zinc/17/38/63/211173863.db2.gz JVSUMMWDBVOQSM-SJPQCXBQSA-N 0 0 355.375 3.534 10 30 FHEERN CN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(O)cc1 ZINC000016937004 211173171 /nfs/dbraw/zinc/17/31/71/211173171.db2.gz ONLIABRJANMVDO-YBKXKOAPSA-N 0 0 355.375 3.534 10 30 FHEERN O=C1Nc2ccccc2/C1=N/c1ccc(/N=C2\C(=O)Nc3ccccc32)cc1 ZINC000015773554 211140869 /nfs/dbraw/zinc/14/08/69/211140869.db2.gz AQCADPMUOQOQSU-UHFFFAOYSA-N 0 0 366.380 3.832 10 30 FHEERN CCOC(=O)c1c(F)c(F)c(-n2ccc(C(F)(F)F)n2)c(F)c1F ZINC000015202683 211125472 /nfs/dbraw/zinc/12/54/72/211125472.db2.gz VZFFUHANIGKJPD-UHFFFAOYSA-N 0 0 356.197 3.624 10 30 FHEERN Cc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3cccc(F)c3)S2)c1 ZINC000100263336 222240500 /nfs/dbraw/zinc/24/05/00/222240500.db2.gz CVHMTPACGGKFDF-VFOOBRQFSA-N 0 0 371.437 3.724 10 30 FHEERN COc1ccc(OC)c(/C=N\n2cnnc2SCc2ccc(C)cc2)c1 ZINC000033282841 263395549 /nfs/dbraw/zinc/39/55/49/263395549.db2.gz GBMAPFACYZCMAD-NHDPSOOVSA-N 0 0 368.462 3.778 10 30 FHEERN C#CCOC(=O)/C=C/c1cc(Cl)c(OCc2cccnc2)c(OC)c1 ZINC000226337511 518293217 /nfs/dbraw/zinc/29/32/17/518293217.db2.gz UADKGGASOZUMMR-VOTSOKGWSA-N 0 0 357.793 3.512 10 30 FHEERN C=CCc1cc(CNCc2nc3ccccc3c(=O)[nH]2)ccc1OC(C)C ZINC000055414300 519132379 /nfs/dbraw/zinc/13/23/79/519132379.db2.gz JSCPRYVBGSKTCQ-UHFFFAOYSA-N 0 0 363.461 3.729 10 30 FHEERN CCCCCC(=O)/C=C/[C@@H]1[C@H](OC(=O)c2ccccc2)C[C@H]2OC(=O)C[C@@H]21 ZINC000034173001 519920994 /nfs/dbraw/zinc/92/09/94/519920994.db2.gz OCWSJGXEQPXXSZ-AZXIPFKHSA-N 0 0 370.445 3.869 10 30 FHEERN CCOC(=O)C1(C[C@H]2CCCCO2)CCN(CC#Cc2ccccc2)CC1 ZINC000055371092 520463303 /nfs/dbraw/zinc/46/33/03/520463303.db2.gz PBCREQZWVJRRBX-OAQYLSRUSA-N 0 0 369.505 3.643 10 30 FHEERN CCOc1ccccc1/C=N\c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000005908457 521450189 /nfs/dbraw/zinc/45/01/89/521450189.db2.gz UDHJTTMLXSKQIF-HKWRFOASSA-N 0 0 358.463 3.620 10 30 FHEERN C#CCOC(=O)c1cc([N+](=O)[O-])cc2nc(-c3cccc(Cl)c3)oc21 ZINC000073641943 571109296 /nfs/dbraw/zinc/10/92/96/571109296.db2.gz ICNUEHPTZWKRCJ-UHFFFAOYSA-N 0 0 356.721 3.846 10 30 FHEERN CC[C@H](NC(=O)[C@H]1C[C@@]12CCOc1ccc(OC)cc12)c1noc(C)n1 ZINC000328605271 571323837 /nfs/dbraw/zinc/32/38/37/571323837.db2.gz NAUMZAWTGWEWCC-ZRGWGRIASA-N 0 0 357.410 3.535 10 30 FHEERN CC(C)c1noc([C@@H](NC(=O)CCc2cccnc2)C2CCOCC2)n1 ZINC000328611225 571324201 /nfs/dbraw/zinc/32/42/01/571324201.db2.gz KSZXQSBKUIYXIX-KRWDZBQOSA-N 0 0 358.442 3.645 10 30 FHEERN CCCCCCCC/C=C\CCCC(=O)[C@@H](C(=O)[O-])[C@@H](O)C[N+](C)(C)C ZINC000604973091 717185386 /nfs/dbraw/zinc/18/53/86/717185386.db2.gz WEMJFILCCBQDPC-IPJDOEQRSA-O 0 0 370.554 3.801 10 30 FHEERN O=C1Nc2ccc(Cl)cc2[C@@](C#Cc2ccccn2)(C(F)(F)F)N1 ZINC000005940571 210231249 /nfs/dbraw/zinc/23/12/49/210231249.db2.gz BRHWTDLTWBCPDW-HNNXBMFYSA-N 0 0 351.715 3.679 10 30 FHEERN O=C1Nc2ccc(Cl)cc2[C@](C#Cc2ccccn2)(C(F)(F)F)N1 ZINC000005940551 210230431 /nfs/dbraw/zinc/23/04/31/210230431.db2.gz BRHWTDLTWBCPDW-OAHLLOKOSA-N 0 0 351.715 3.679 10 30 FHEERN C#CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC)C1=O ZINC000034894898 210169731 /nfs/dbraw/zinc/16/97/31/210169731.db2.gz QYIVUKWYLZXIQM-UKTHLTGXSA-N 0 0 366.236 3.517 10 30 FHEERN C=CCNC(=O)[C@H]1CC[C@H](c2ccc(F)c(C)c2)N(C(=O)C2CCCC2)C1 ZINC000034715389 210169465 /nfs/dbraw/zinc/16/94/65/210169465.db2.gz FBRHURWKGASHRB-AZUAARDMSA-N 0 0 372.484 3.906 10 30 FHEERN C=C(C)COc1ccc(NC(=S)NC(=O)c2ccc(OC)cc2)cc1 ZINC000009696880 210137175 /nfs/dbraw/zinc/13/71/75/210137175.db2.gz GJDVHVHBBFXIEA-UHFFFAOYSA-N 0 0 356.447 3.777 10 30 FHEERN CCOC(=O)C1(C[C@@H]2CCCCO2)CCN(CC#Cc2ccccc2)CC1 ZINC000055371090 210069216 /nfs/dbraw/zinc/06/92/16/210069216.db2.gz PBCREQZWVJRRBX-NRFANRHFSA-N 0 0 369.505 3.643 10 30 FHEERN C=CCn1c(CNC(=O)c2cccc(Br)c2)nc2ccccc21 ZINC000040278514 210044348 /nfs/dbraw/zinc/04/43/48/210044348.db2.gz TVIPFMYWTDPRDN-UHFFFAOYSA-N 0 0 370.250 3.915 10 30 FHEERN 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 ZINC000033830181 291073883 /nfs/dbraw/zinc/07/38/83/291073883.db2.gz SHCRDCOTRILILT-LGPFIRNVSA-N 0 0 360.450 3.545 10 30 biogenic,in-vitro FHEERN COC(=O)C1=C(C)NC(=Cc2cc(C)n(-c3ccccc3Cl)c2C)C1=O ZINC000033340858 211603019 /nfs/dbraw/zinc/60/30/19/211603019.db2.gz OQHVLVVUWZWDAA-MHWRWJLKSA-N 0 0 370.836 3.708 10 30 FHEERN CCCC(=O)NC(NCCc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F ZINC000020581662 211287602 /nfs/dbraw/zinc/28/76/02/211287602.db2.gz DVAVYYORUSMREM-UHFFFAOYSA-N 0 0 374.300 3.695 10 30 FHEERN N#Cc1ccc(C(=O)Nc2nn(Cc3ccccc3F)cc2Cl)cc1 ZINC000032609654 220667279 /nfs/dbraw/zinc/66/72/79/220667279.db2.gz KHUGJVVAAXSHKZ-UHFFFAOYSA-N 0 0 354.772 3.848 10 30 FHEERN Cn1c2ccccc2c2nnc(N=NCc3c(F)cccc3Cl)nc21 ZINC000064981186 221161261 /nfs/dbraw/zinc/16/12/61/221161261.db2.gz PEFYGQFOBPZJME-AWQFTUOYSA-N 0 0 354.776 3.755 10 30 FHEERN CCN1C(=O)C[C@H](C(=O)Nc2ccccc2F)S/C1=N\c1ccccc1 ZINC000100197934 222238707 /nfs/dbraw/zinc/23/87/07/222238707.db2.gz LIESGLRDIGHZNZ-BSBNDGSWSA-N 0 0 371.437 3.806 10 30 FHEERN C#CCOc1ccc(/C=C2\N=C(c3ccccc3F)OC2=O)cc1OCC ZINC000015216867 518321939 /nfs/dbraw/zinc/32/19/39/518321939.db2.gz UEKRKKDFKZKDLV-ATVHPVEESA-N 0 0 365.360 3.581 10 30 FHEERN CCCCCC(=O)/C=C/[C@@H]1[C@H](OC(=O)c2ccccc2)C[C@H]2OC(=O)C[C@H]21 ZINC000263584264 519920937 /nfs/dbraw/zinc/92/09/37/519920937.db2.gz OCWSJGXEQPXXSZ-HBUMYLOMSA-N 0 0 370.445 3.869 10 30 FHEERN CCOc1ncccc1C(=O)N1CCCS/C1=N\c1ccccc1OC ZINC000012482984 521611807 /nfs/dbraw/zinc/61/18/07/521611807.db2.gz WLCCMLUVSSFEMM-VZCXRCSSSA-N 0 0 371.462 3.756 10 30 FHEERN COc1ccc(/C=C\C(=O)c2ccc(C)s2)cc1CN1CCOCC1 ZINC000035678808 523432087 /nfs/dbraw/zinc/43/20/87/523432087.db2.gz BZZFGEQBOXJZQC-XQRVVYSFSA-N 0 0 357.475 3.793 10 30 FHEERN C=CCC[C@H](C(=O)N[C@H]1CCc2nc(C(C)C)nn2C1)c1ccccc1 ZINC000186294823 567899626 /nfs/dbraw/zinc/89/96/26/567899626.db2.gz KDCZWZWMUAFPGM-ROUUACIJSA-N 0 0 352.482 3.583 10 30 FHEERN COc1ccc([C@@H](c2cc3c(cc2O)OCO3)C2C(=O)CCCC2=O)cc1 ZINC000005249247 570622879 /nfs/dbraw/zinc/62/28/79/570622879.db2.gz SANBKIYEKOWHOS-FQEVSTJZSA-N 0 0 368.385 3.827 10 30 FHEERN O=C(NCc1cccc(-c2nc[nH]n2)c1)[C@@H]1C[C@]12CCOc1ccccc12 ZINC000328605949 571324019 /nfs/dbraw/zinc/32/40/19/571324019.db2.gz PWBBYIIKLCPIKJ-UWJYYQICSA-N 0 0 360.417 3.669 10 30 FHEERN Cc1ccncc1NC(=O)N(C)C[C@@H]1C[C@H](F)CN1Cc1cccs1 ZINC000328643561 571325741 /nfs/dbraw/zinc/32/57/41/571325741.db2.gz RKNHKNSVAZGOPW-GJZGRUSLSA-N 0 0 362.474 3.541 10 30 FHEERN C=C[C@H]1CN2CCc3c4ccccc4[nH]c3[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC ZINC000026846068 210183002 /nfs/dbraw/zinc/18/30/02/210183002.db2.gz TZUGIFAYWNNSAO-AZQGJTAVSA-N 0 0 366.461 3.593 10 30 in-vitro FHEERN C=C(C)COc1ccc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000009696866 210136316 /nfs/dbraw/zinc/13/63/16/210136316.db2.gz KIQQPQQQOJOMFP-UHFFFAOYSA-N 0 0 371.418 3.677 10 30 FHEERN CC(=O)n1nc(C)c(Br)c1C(F)(F)C(F)(F)C(F)(F)F ZINC000002379351 210076706 /nfs/dbraw/zinc/07/67/06/210076706.db2.gz DMGMSKPXQRRFKD-UHFFFAOYSA-N 0 0 371.050 3.904 10 30 FHEERN C=CCc1ccccc1OCC(=O)Nc1sc2c(c1C(=O)OC)CCC2 ZINC000054624910 210068223 /nfs/dbraw/zinc/06/82/23/210068223.db2.gz JROVEIUFEDTWAW-UHFFFAOYSA-N 0 0 371.458 3.769 10 30 FHEERN C=C(C)C(=O)NCc1nc2ccccc2n1CCOc1ccc(C)c(C)c1 ZINC000040194268 210044887 /nfs/dbraw/zinc/04/48/87/210044887.db2.gz HRLLLEXYCUFIMF-UHFFFAOYSA-N 0 0 363.461 3.924 10 30 FHEERN C=CCNC(=S)N/N=C/c1cc(Cc2ccccc2Cl)ccc1O ZINC000041074149 210043743 /nfs/dbraw/zinc/04/37/43/210043743.db2.gz PDPUEBICOQYILS-CIAFOILYSA-N 0 0 359.882 3.620 10 30 FHEERN C=CCNS(=O)(=O)c1ccc(Nc2ccnc3c(F)cccc23)cc1 ZINC000039963758 210042448 /nfs/dbraw/zinc/04/24/48/210042448.db2.gz ACVRTHTYFMQDKE-UHFFFAOYSA-N 0 0 357.410 3.582 10 30 FHEERN O=CCCOc1c(Br)cc(Br)c2cccnc21 ZINC000062545513 212029222 /nfs/dbraw/zinc/02/92/22/212029222.db2.gz ZIAPQDSMWZADML-UHFFFAOYSA-N 0 0 359.017 3.728 10 30 FHEERN N=C(N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000059511047 212016729 /nfs/dbraw/zinc/01/67/29/212016729.db2.gz RUGWGAKEPDIGRV-UHFFFAOYSA-N 0 0 362.089 3.661 10 30 FHEERN Cc1cc(C)cc(C/N=C2/NC(=O)/C(=C\c3cccc([N+](=O)[O-])c3)S2)c1 ZINC000059432544 212016505 /nfs/dbraw/zinc/01/65/05/212016505.db2.gz KUSQIQOELRJYLT-LICLKQGHSA-N 0 0 367.430 3.972 10 30 FHEERN NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(-c3ccccc3)cc1)C2=O ZINC000033514056 211607191 /nfs/dbraw/zinc/60/71/91/211607191.db2.gz MXRHZRROECLQRU-MTJSOVHGSA-N 0 0 371.392 3.834 10 30 FHEERN Oc1ccc(/C=N/n2c(-c3ccccc3)nnc2-c2ccccc2)c(O)c1 ZINC000018192067 211193747 /nfs/dbraw/zinc/19/37/47/211193747.db2.gz DSHPDJICQFVRQK-HYARGMPZSA-N 0 0 356.385 3.906 10 30 FHEERN CCN1C(=O)/C(=C/c2ccc(O)c(O)c2)S/C1=N\c1ccc(C)cc1O ZINC000016933548 211172233 /nfs/dbraw/zinc/17/22/33/211172233.db2.gz ZFWFDKVNXAZJAM-WKNSCJBRSA-N 0 0 370.430 3.736 10 30 FHEERN CN1C(=O)/C(=C/c2nc3ccccc3[nH]2)S/C1=N\c1cccc(O)c1 ZINC000016904584 211171809 /nfs/dbraw/zinc/17/18/09/211171809.db2.gz BDRJDTXEZPODCE-QNNPSDNZSA-N 0 0 350.403 3.502 10 30 FHEERN C=CCN1C(=O)/C(=C/c2ccccn2)S/C1=N\c1ccc(C)cc1O ZINC000016932622 211171858 /nfs/dbraw/zinc/17/18/58/211171858.db2.gz JXENIDSOOCZQEY-WJCPARMISA-N 0 0 351.431 3.886 10 30 FHEERN COC(=O)c1sc(NC(=O)CSc2ccc(C)cc2)c(C#N)c1C ZINC000009472743 210837223 /nfs/dbraw/zinc/83/72/23/210837223.db2.gz AWZINOIBICBCCZ-UHFFFAOYSA-N 0 0 360.460 3.754 10 30 FHEERN CC(C)Oc1c(I)cc(Br)cc1C#N ZINC000005727335 210638962 /nfs/dbraw/zinc/63/89/62/210638962.db2.gz SNGJCYGYTWLLGN-UHFFFAOYSA-N 0 0 365.996 3.713 10 30 FHEERN Cc1ccc([C@]2(O)c3ccccc3N(Cc3ccccc3C#N)C2=O)cc1 ZINC000065155142 221173176 /nfs/dbraw/zinc/17/31/76/221173176.db2.gz RDXMXQGYEFNBET-QHCPKHFHSA-N 0 0 354.409 3.649 10 30 FHEERN Cc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3)CC(=O)N2C)cc1C ZINC000100262538 222240673 /nfs/dbraw/zinc/24/06/73/222240673.db2.gz WQAOZQGZDBIXIQ-SLNYWTKHSA-N 0 0 367.474 3.894 10 30 FHEERN COc1cc(C(=O)C=CNc2ccc(N(C)C)cc2)cc(OC)c1OC ZINC000101991000 222288032 /nfs/dbraw/zinc/28/80/32/222288032.db2.gz DGOUDDQBNXEFPP-KHPPLWFESA-N 0 0 356.422 3.587 10 30 FHEERN O=C1C(=NNc2ccccc2)c2ccccc2N1CCOc1ccccc1 ZINC000102433783 222296269 /nfs/dbraw/zinc/29/62/69/222296269.db2.gz LITZRPNRQNSLJV-FLFQWRMESA-N 0 0 357.413 3.928 10 30 FHEERN COc1cccc2c1CCC(=O)/C2=C/c1ccc(OC)c(OC)c1OC ZINC000103071214 222321650 /nfs/dbraw/zinc/32/16/50/222321650.db2.gz DJFNTOJFRPMQGU-FOWTUZBSSA-N 0 0 354.402 3.777 10 30 FHEERN CC[NH+](CC)CCOc1ccc(C=NNc2ccc(C(=O)[O-])cc2)cc1 ZINC000252499354 520698919 /nfs/dbraw/zinc/69/89/19/520698919.db2.gz RZFHNIILXZBZLJ-RCCKNPSSSA-N 0 0 355.438 3.551 10 30 FHEERN O=C(CO/N=C(\c1cc2ccncc2[nH]1)c1ccccc1)Nc1ccccc1 ZINC000149547094 526905034 /nfs/dbraw/zinc/90/50/34/526905034.db2.gz YRQKGUYEIMEJAP-ROMGYVFFSA-N 0 0 370.412 3.971 10 30 FHEERN CCCOC(=NC(=O)c1ccc(C(F)(F)F)cc1)NCc1cccnc1 ZINC000004369698 570760593 /nfs/dbraw/zinc/76/05/93/570760593.db2.gz VKERHLBUMHPZMO-UHFFFAOYSA-N 0 0 365.355 3.813 10 30 FHEERN Cc1csc([C@@H](OS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)n1 ZINC000072266413 571178450 /nfs/dbraw/zinc/17/84/50/571178450.db2.gz MIGGLCJJODBDTL-LLVKDONJSA-N 0 0 351.371 3.769 10 30 FHEERN C#CCN(C[C@H]1CCCO1)C(=O)Nc1cccc(Oc2ccncc2)c1 ZINC000075610628 571201227 /nfs/dbraw/zinc/20/12/27/571201227.db2.gz CMQIWBUHOXPOFF-LJQANCHMSA-N 0 0 351.406 3.520 10 30 FHEERN C[C@H](NC(=O)[C@H]1C[C@@]12CCOc1ccc(F)cc12)c1nnc2n1CCCC2 ZINC000328606286 571324049 /nfs/dbraw/zinc/32/40/49/571324049.db2.gz QYSMCIIFMRZBDP-PGICJIBASA-N 0 0 370.428 3.511 10 30 FHEERN C/N=c1\scc(-c2ccccc2Br)n1/N=C/c1ccc[nH]1 ZINC000012564144 220008096 /nfs/dbraw/zinc/00/80/96/220008096.db2.gz ODAWGKHQYLMFEO-GSICKLFPSA-N 0 0 361.268 3.720 10 30 FHEERN Cc1ccc(S(=O)(=O)[C@H](C#N)c2ccc(Br)cc2)cc1 ZINC000015021003 220141042 /nfs/dbraw/zinc/14/10/42/220141042.db2.gz DPBJWAMSTIEZIS-OAHLLOKOSA-N 0 0 350.237 3.796 10 30 FHEERN COc1cc(CN=Nc2nc3ccccc3nc2Cl)cc(OC)c1OC ZINC000015225191 220149798 /nfs/dbraw/zinc/14/97/98/220149798.db2.gz LXRMLRSCQNNWMA-KEBDBYFISA-N 0 0 372.812 3.755 10 30 FHEERN CN(C)c1ccc(/C=C2\S/C(=N\c3ccc(O)cc3)N(C)C2=O)cc1 ZINC000016936999 220197473 /nfs/dbraw/zinc/19/74/73/220197473.db2.gz PXIFWQDOGDPAJQ-QTBWCZOLSA-N 0 0 353.447 3.692 10 30 FHEERN COc1ccc(OC)c(/C=C2\S/C(=N\c3ccc(C)cc3O)NC2=O)c1 ZINC000016937223 220197481 /nfs/dbraw/zinc/19/74/81/220197481.db2.gz AJRUXXCJYHOEKV-YVLHZVERSA-N 0 0 370.430 3.609 10 30 FHEERN CCCC(=O)NC(NCc1ccccc1F)(C(F)(F)F)C(F)(F)F ZINC000020581666 220335487 /nfs/dbraw/zinc/33/54/87/220335487.db2.gz BRBHLYCEFFLLPD-UHFFFAOYSA-N 0 0 360.273 3.653 10 30 FHEERN COc1ccc2nc(-c3c(C#N)c4ccc(OC)cc4oc3=O)sc2c1 ZINC000038643950 220853790 /nfs/dbraw/zinc/85/37/90/220853790.db2.gz IENYPDXEIIYLQZ-UHFFFAOYSA-N 0 0 364.382 3.959 10 30 FHEERN Cc1c(C(=O)NC(C)C)oc2c1C(=NNc1ccc([N+](=O)[O-])cc1)CCC2 ZINC000040814721 220921975 /nfs/dbraw/zinc/92/19/75/220921975.db2.gz STVIUEQIKJXMEA-PXLXIMEGSA-N 0 0 370.409 3.787 10 30 FHEERN COC(=O)c1ccc(/N=C\c2cc(Br)ccc2O)c(F)c1 ZINC000066323416 221243588 /nfs/dbraw/zinc/24/35/88/221243588.db2.gz MVKPGHGMXQHCQC-LSCVHKIXSA-N 0 0 352.159 3.831 10 30 FHEERN Cc1cc(Nc2cc(C)c(C#N)c(N[C@@H](C)CCCC(C)(C)O)n2)n[nH]1 ZINC000071295347 221341305 /nfs/dbraw/zinc/34/13/05/221341305.db2.gz XHHRGYCOEVNAKV-ZDUSSCGKSA-N 0 0 356.474 3.778 10 30 in-vitro FHEERN O=[N+]([O-])c1ccccc1/C=N/c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000100037957 222232755 /nfs/dbraw/zinc/23/27/55/222232755.db2.gz OTYIGEVYNXTEII-XMHGGMMESA-N 0 0 373.434 3.520 10 30 FHEERN COc1ccc(/C=N/c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 ZINC000100037969 222233247 /nfs/dbraw/zinc/23/32/47/222233247.db2.gz ISANGZLHPIEEFO-HMMYKYKNSA-N 0 0 358.463 3.620 10 30 FHEERN CCOC(=O)C([C@@H](CC(=O)c1ccccc1)c1ccc(C)cc1)[N+](=O)[O-] ZINC000100223860 222239747 /nfs/dbraw/zinc/23/97/47/222239747.db2.gz PFFWXKPZBOKTSR-PKOBYXMFSA-N 0 0 355.390 3.560 10 30 FHEERN Cc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(F)cc3)S2)c1 ZINC000100263803 222240814 /nfs/dbraw/zinc/24/08/14/222240814.db2.gz WITSCROSYJJJGD-VFOOBRQFSA-N 0 0 371.437 3.724 10 30 FHEERN CCCCCCCS(=O)(=O)CCS(=O)(=O)CCCCCCC ZINC000103558334 222338466 /nfs/dbraw/zinc/33/84/66/222338466.db2.gz NWGRKIKRJFFPCW-UHFFFAOYSA-N 0 0 354.578 3.757 10 30 FHEERN C=CCN(Cc1nccn1Cc1ccc(F)c(F)c1)C(=O)c1ccco1 ZINC000006723929 263346665 /nfs/dbraw/zinc/34/66/65/263346665.db2.gz JAHNTXOEOUUUMW-UHFFFAOYSA-N 0 0 357.360 3.631 10 30 FHEERN C#CCOC(=O)c1cc(Cl)c(-c2cc3ccccc3oc2=O)cc1OC ZINC000226357410 518295446 /nfs/dbraw/zinc/29/54/46/518295446.db2.gz FGNMWBJYAIJTOQ-UHFFFAOYSA-N 0 0 368.772 3.912 10 30 FHEERN CCC(C)N=Nc1nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2s1 ZINC000078575867 520182997 /nfs/dbraw/zinc/18/29/97/520182997.db2.gz KXWWGWPMZXTENG-KGENOOAVSA-N 0 0 373.526 3.799 10 30 FHEERN COCCn1cc([C@H]2OCC[C@@H]2C(=O)Nc2cccc(SC)c2)cn1 ZINC000328619924 522116739 /nfs/dbraw/zinc/11/67/39/522116739.db2.gz GLPRTOHGJIMOFU-DLBZAZTESA-N 0 0 361.467 3.617 10 30 FHEERN COc1cc2cccnc2c(N[C@H](C)CCCNC2=C(C(C)=O)CCO2)c1 ZINC000005929860 523061214 /nfs/dbraw/zinc/06/12/14/523061214.db2.gz VBWGPCJBCKMMKS-CQSZACIVSA-N 0 0 369.465 3.635 10 30 FHEERN COc1cc(OC)c(Cl)c2c1C(=O)[C@]1(O2)C(SC)=CC(=O)C[C@@H]1C ZINC000001701881 560184116 /nfs/dbraw/zinc/18/41/16/560184116.db2.gz DCCZLOASKLQMQQ-WNWIJWBNSA-N 0 0 368.838 3.527 10 30 in-vitro FHEERN COc1cc(C#N)ccc1OCC(=O)N[C@@H]1CC[C@@H](C)c2ccccc21 ZINC000159446354 568473169 /nfs/dbraw/zinc/47/31/69/568473169.db2.gz JPNHUGHXTWBRRD-RDTXWAMCSA-N 0 0 350.418 3.700 10 30 FHEERN Fc1cccc(CCNC(=S)Nc2ccc(Br)cn2)c1 ZINC000000584119 219305412 /nfs/dbraw/zinc/30/54/12/219305412.db2.gz OEBGVSGGLQGGNH-UHFFFAOYSA-N 0 0 354.248 3.924 10 30 in-vivo FHEERN C=CCC1=C[C@]2(OC)C(=CC1=O)O[C@@H](c1ccc(OC)c(OC)c1)[C@@H]2C ZINC000000899936 219338207 /nfs/dbraw/zinc/33/82/07/219338207.db2.gz VDYACOATPFOZIO-JDORSLCVSA-N 0 0 356.418 3.766 10 30 in-vitro FHEERN COC(=O)C1=C(Nc2ccc(F)cc2)SC(=Cc2ccc(C)o2)C1=O ZINC000001405414 219403488 /nfs/dbraw/zinc/40/34/88/219403488.db2.gz XWDZYKKARNYPGC-ZROIWOOFSA-N 0 0 359.378 3.881 10 30 FHEERN COc1ccc2nc(NC(=O)CSc3nc(C)ccc3C#N)sc2c1 ZINC000005587818 219690239 /nfs/dbraw/zinc/69/02/39/219690239.db2.gz JXAZPYMGZDEYTC-UHFFFAOYSA-N 0 0 370.459 3.611 10 30 FHEERN O=C1C=Cc2ccccc2C1=NNc1ccc(I)cc1 ZINC000013466768 220068835 /nfs/dbraw/zinc/06/88/35/220068835.db2.gz KYUHUTQTMRJCBG-MNDPQUGUSA-N 0 0 374.181 3.703 10 30 FHEERN C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)c1ccc(Cl)c(Cl)c1 ZINC000016087309 220177603 /nfs/dbraw/zinc/17/76/03/220177603.db2.gz GTBNOHPPYODDQR-SNVBAGLBSA-N 0 0 355.246 3.905 10 30 FHEERN CN1C(=O)/C(=C/C2=Cc3ccccc3OC2)S/C1=N\c1cccc(O)c1 ZINC000016937155 220197094 /nfs/dbraw/zinc/19/70/94/220197094.db2.gz RXOVZOOTRXFELD-QLJKFSFNSA-N 0 0 364.426 3.945 10 30 FHEERN COc1cc(/C=C2\S/C(=N\c3ccc(C)cc3O)N(C)C2=O)ccc1O ZINC000016936094 220197218 /nfs/dbraw/zinc/19/72/18/220197218.db2.gz KWGUTVFJDZABKZ-WKNSCJBRSA-N 0 0 370.430 3.649 10 30 FHEERN C=CCNC(=S)N=NCc1ccc(OCc2ccc(C)cc2)c(OC)c1 ZINC000018010748 220222386 /nfs/dbraw/zinc/22/23/86/220222386.db2.gz QMIATNNBUGHDBG-LPYMAVHISA-N 0 0 369.490 3.978 10 30 FHEERN Cc1cccc(N2C[C@@H](C(=O)Nc3ccc(C#N)c(Cl)c3)CC2=O)c1 ZINC000020372593 220323918 /nfs/dbraw/zinc/32/39/18/220323918.db2.gz VOOLBJGPWPQAJK-AWEZNQCLSA-N 0 0 353.809 3.512 10 30 FHEERN N#Cc1cc2nc(-c3ccc(I)cc3)[nH]c2cc1C#N ZINC000021999552 220372721 /nfs/dbraw/zinc/37/27/21/220372721.db2.gz FQIVRASUDWPNDI-UHFFFAOYSA-N 0 0 370.153 3.578 10 30 FHEERN COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)CC2)cc1 ZINC000026144365 220504111 /nfs/dbraw/zinc/50/41/11/220504111.db2.gz OSYVSONSKGGOKU-UHFFFAOYSA-N 0 0 354.402 3.995 10 30 FHEERN C=C(Br)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21 ZINC000040275625 220898207 /nfs/dbraw/zinc/89/82/07/220898207.db2.gz WHUAALHUBZHMQG-UHFFFAOYSA-N 0 0 370.250 3.875 10 30 FHEERN COc1cc(/C=C2/S/C(=N\Cc3cc(C)cc(C)c3)NC2=O)ccc1O ZINC000059432542 221126501 /nfs/dbraw/zinc/12/65/01/221126501.db2.gz VTLFAVIZOUQNOA-VCHYOVAHSA-N 0 0 368.458 3.778 10 30 FHEERN CC(C)c1noc(-c2ccc(CNC(=O)c3ccc(C#N)cc3)s2)n1 ZINC000065196025 221178155 /nfs/dbraw/zinc/17/81/55/221178155.db2.gz GQZGNBLMYQCBHD-UHFFFAOYSA-N 0 0 352.419 3.723 10 30 FHEERN CCOc1ccccc1CN=Nc1nnc2c3ccccc3n(CC)c2n1 ZINC000064981317 221161586 /nfs/dbraw/zinc/16/15/86/221161586.db2.gz XXGXUIADHFKISR-FYJGNVAPSA-N 0 0 360.421 3.844 10 30 FHEERN Cc1ccc([C@@]2(O)c3ccccc3N(Cc3ccccc3C#N)C2=O)cc1 ZINC000065155144 221173633 /nfs/dbraw/zinc/17/36/33/221173633.db2.gz RDXMXQGYEFNBET-HSZRJFAPSA-N 0 0 354.409 3.649 10 30 FHEERN S=C1N=NC(c2cccs2)N1N=Cc1ccc(Br)cc1 ZINC000098064762 222223962 /nfs/dbraw/zinc/22/39/62/222223962.db2.gz YMQOJRPAPDEENT-NVNXTCNLSA-N 0 0 365.281 3.940 10 30 FHEERN COc1ccc([N+](=O)[O-])cc1/N=C\c1cc(Br)ccc1O ZINC000100489744 222245905 /nfs/dbraw/zinc/24/59/05/222245905.db2.gz JDZGZZJACVSFLU-PXNMLYILSA-N 0 0 351.156 3.822 10 30 FHEERN N#Cc1c(Cl)n(-c2ccc(Br)cn2)nc1C(F)(F)F ZINC000087847129 259044875 /nfs/dbraw/zinc/04/48/75/259044875.db2.gz TUPHRQPJSJCZDX-UHFFFAOYSA-N 0 0 351.513 3.574 10 30 FHEERN CCOc1cc(/C=N/O)cc(Br)c1OCc1cccnc1 ZINC000253560260 520644397 /nfs/dbraw/zinc/64/43/97/520644397.db2.gz AOSWHXULBYHEEM-GIJQJNRQSA-N 0 0 351.200 3.630 10 30 FHEERN CC(C)(C)OC(=O)N1CCN(c2nc(-c3cccs3)ccc2C#N)CC1 ZINC000022115479 534840007 /nfs/dbraw/zinc/84/00/07/534840007.db2.gz LVOJWNGGXHSPKX-UHFFFAOYSA-N 0 0 370.478 3.739 10 30 FHEERN COc1cccc(/C=N\c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 ZINC000005918541 525776677 /nfs/dbraw/zinc/77/66/77/525776677.db2.gz KEERIMRMWIOZTI-HKWRFOASSA-N 0 0 358.463 3.620 10 30 FHEERN C=CCC1=C[C@@]2(OC)C(=CC1=O)O[C@H](c1ccc(OC)c(OC)c1)[C@H]2C ZINC000004098814 560196155 /nfs/dbraw/zinc/19/61/55/560196155.db2.gz VDYACOATPFOZIO-UBWHGVKJSA-N 0 0 356.418 3.766 10 30 biogenic,in-vitro FHEERN C[C@@H](NS(=O)(=O)Cc1cccc(C#N)c1)c1ccc(F)cc1Cl ZINC000128759000 568262953 /nfs/dbraw/zinc/26/29/53/568262953.db2.gz BRTHLTGNXVJRMH-LLVKDONJSA-N 0 0 352.818 3.531 10 30 FHEERN COc1cc(Br)cc(C=NNc2ccccc2[N+](=O)[O-])c1O ZINC000005661030 570632626 /nfs/dbraw/zinc/63/26/26/570632626.db2.gz ACZHXGKHLDYLFI-LZYBPNLTSA-N 0 0 366.171 3.518 10 30 FHEERN C=CCOC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 ZINC000073640240 571109446 /nfs/dbraw/zinc/10/94/46/571109446.db2.gz AQXBZDFYFCHTNU-UHFFFAOYSA-N 0 0 352.140 3.960 10 30 FHEERN C=CCc1c2c(cc(Br)c1O)CC[C@H]2CCNC(=O)CC ZINC000034535866 571151701 /nfs/dbraw/zinc/15/17/01/571151701.db2.gz SOKCOMOZGLSICY-NSHDSACASA-N 0 0 352.272 3.829 10 30 in-vitro FHEERN C[C@@H](NC(=O)[C@H]1C[C@@]12CCOc1ccc(F)cc12)c1nnc2n1CCCC2 ZINC000328606285 571323944 /nfs/dbraw/zinc/32/39/44/571323944.db2.gz QYSMCIIFMRZBDP-ASNKJTAVSA-N 0 0 370.428 3.511 10 30 FHEERN Cc1cc(Nc2ccc3[nH]c(=O)[nH]c3c2)n2c3ccccc3nc2c1C#N ZINC000001056081 219360183 /nfs/dbraw/zinc/36/01/83/219360183.db2.gz CSSLMEVNUHTHLI-UHFFFAOYSA-N 0 0 354.373 3.581 10 30 FHEERN COC(=O)c1sc(NC(=O)c2cccc(C(F)(F)F)c2)c(C#N)c1C ZINC000009472662 219880758 /nfs/dbraw/zinc/88/07/58/219880758.db2.gz GGOQJRHOXGZGMD-UHFFFAOYSA-N 0 0 368.336 3.986 10 30 FHEERN COc1ccc(/C=C2\S/C(=N\c3ccc(O)cc3)N(C)C2=O)c(OC)c1 ZINC000016936950 220197177 /nfs/dbraw/zinc/19/71/77/220197177.db2.gz XKXHTBGDFVDXJP-WKNSCJBRSA-N 0 0 370.430 3.643 10 30 FHEERN N#Cc1cccc(C(=O)Nc2ccc(-n3cc(Br)cn3)cc2)c1 ZINC000027918077 220551246 /nfs/dbraw/zinc/55/12/46/220551246.db2.gz FWLBSYQBESXEGS-UHFFFAOYSA-N 0 0 367.206 3.759 10 30 FHEERN N#Cc1ccc(NCC2(c3cccc(F)c3)CCOCC2)c([N+](=O)[O-])c1 ZINC000054981719 221056369 /nfs/dbraw/zinc/05/63/69/221056369.db2.gz XTJOULFADMDQTF-UHFFFAOYSA-N 0 0 355.369 3.766 10 30 FHEERN CCOC(=O)C(=CNc1nccs1)C(=O)c1ccc(Cl)nc1Cl ZINC000100031824 222233085 /nfs/dbraw/zinc/23/30/85/222233085.db2.gz GEHOSADBLKCMIS-CLFYSBASSA-N 0 0 372.233 3.587 10 30 FHEERN CCOC(=O)c1sc(/N=C/c2ccc(O)c(OCC)c2)c(C#N)c1C ZINC000100207807 222238717 /nfs/dbraw/zinc/23/87/17/222238717.db2.gz UNWWNDZSOULPKP-KEBDBYFISA-N 0 0 358.419 3.960 10 30 FHEERN O=C1ON=C(c2ccc(Br)cc2)/C1=C\c1ccc2c(c1)OCO2 ZINC000101661024 222280456 /nfs/dbraw/zinc/28/04/56/222280456.db2.gz JEBVEWIZLLHQIY-NTUHNPAUSA-N 0 0 372.174 3.522 10 30 FHEERN CC1CCN(CN2c3ccccc3/C(=N\c3ccccc3F)C2=O)CC1 ZINC000103833615 222344377 /nfs/dbraw/zinc/34/43/77/222344377.db2.gz QYZZKCICOJZINM-BSYVCWPDSA-N 0 0 351.425 3.983 10 30 FHEERN CCOc1ccc(/C=N\c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 ZINC000100220200 520856970 /nfs/dbraw/zinc/85/69/70/520856970.db2.gz MSOBSEFNQYOFBK-HKWRFOASSA-N 0 0 358.463 3.620 10 30 FHEERN Cc1ccccc1CSc1nnc([N-][NH+]=Cc2ccc(N(C)C)cc2)[nH]1 ZINC000005936138 525187078 /nfs/dbraw/zinc/18/70/78/525187078.db2.gz LERUEHTVIQXQGZ-UDWIEESQSA-N 0 0 366.494 3.917 10 30 FHEERN COc1ccc(C(=O)O/N=C2\C[C@H](C)Cc3cc(O)ccc32)cc1OC ZINC000005370022 570624362 /nfs/dbraw/zinc/62/43/62/570624362.db2.gz FAKIWLVZJIESKT-SCGHJSMSSA-N 0 0 355.390 3.553 10 30 FHEERN C#CCOC(=O)c1ccc2[nH]c(-c3cccc(Br)c3)nc2c1 ZINC000226235721 571275958 /nfs/dbraw/zinc/27/59/58/571275958.db2.gz ZEIATBDOWDZSBJ-UHFFFAOYSA-N 0 0 355.191 3.782 10 30 FHEERN COc1ccc2c(c1)[C@]1(C[C@@H]1C(=O)N[C@H](C)c1nnc(C)s1)CCO2 ZINC000328607576 571324064 /nfs/dbraw/zinc/32/40/64/571324064.db2.gz WNCBSMWLMFIBIF-MAZCYNQFSA-N 0 0 359.451 3.613 10 30 FHEERN C#CCc1c(C)nc2c(OCc3c(C)cccc3NC(=O)OC)cccn12 ZINC000000596687 219305395 /nfs/dbraw/zinc/30/53/95/219305395.db2.gz KQBUDLWYGUXLKL-UHFFFAOYSA-N 0 0 363.417 3.884 10 30 FHEERN NC1=C(c2nc(-c3ccc(F)cc3)cs2)C(=O)CN1c1ccc(F)cc1 ZINC000003885580 219527174 /nfs/dbraw/zinc/52/71/74/219527174.db2.gz XYFWKJLDDJYCSH-UHFFFAOYSA-N 0 0 369.396 3.805 10 30 FHEERN CN1C(=O)/C(=C/c2ccccc2[N+](=O)[O-])S/C1=N\c1cccc(O)c1 ZINC000016937136 220196478 /nfs/dbraw/zinc/19/64/78/220196478.db2.gz VGXCFHVIXOZFGM-SJPQCXBQSA-N 0 0 355.375 3.534 10 30 FHEERN CCN1C(=O)/C(=C/c2nc3ccccc3[nH]2)S/C1=N\c1ccc(O)cc1 ZINC000016936000 220196678 /nfs/dbraw/zinc/19/66/78/220196678.db2.gz FUKLONJXRDPRAW-CMLHKUKGSA-N 0 0 364.430 3.892 10 30 FHEERN Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)S2)c(O)c1 ZINC000016937279 220196742 /nfs/dbraw/zinc/19/67/42/220196742.db2.gz WZBKNPCVNVMREJ-DHDCSXOGSA-N 0 0 355.375 3.500 10 30 FHEERN CN1C(=O)/C(=C/c2ccccc2[N+](=O)[O-])S/C1=N\c1ccc(O)cc1 ZINC000016937002 220197204 /nfs/dbraw/zinc/19/72/04/220197204.db2.gz MGWYHHZAPPKDHM-YBKXKOAPSA-N 0 0 355.375 3.534 10 30 FHEERN CN1C(=O)/C(=C/C2=Cc3ccccc3OC2)S/C1=N\c1ccc(O)cc1 ZINC000016937022 220197394 /nfs/dbraw/zinc/19/73/94/220197394.db2.gz AQEZELFPXHVSGS-GTQPVGENSA-N 0 0 364.426 3.945 10 30 FHEERN COc1cccc(C(=O)NCCNc2nc3cc(C)cc(C)c3cc2C#N)c1 ZINC000019124383 220238130 /nfs/dbraw/zinc/23/81/30/220238130.db2.gz TZGJSWWPNARXQC-UHFFFAOYSA-N 0 0 374.444 3.574 10 30 FHEERN CCn1cc(C(=O)Nc2nc(C)c(C(C)=O)s2)c(=O)c2cc(F)ccc21 ZINC000032607459 220666717 /nfs/dbraw/zinc/66/67/17/220666717.db2.gz GXRRIWYOAUBKGT-UHFFFAOYSA-N 0 0 373.409 3.764 10 30 FHEERN C=CCc1cc(-c2cc(-c3ccccn3)nc(N)c2C#N)cc(OC)c1O ZINC000067677554 221270822 /nfs/dbraw/zinc/27/08/22/221270822.db2.gz LAPXFMSFIZTFGQ-UHFFFAOYSA-N 0 0 358.401 3.707 10 30 FHEERN C=CCOC(=O)c1cc(N(C)C(=O)C(F)(F)F)ccc1N1CCCCC1 ZINC000226278996 132374997 /nfs/dbraw/zinc/37/49/97/132374997.db2.gz PGLPAEIJOKGKMK-UHFFFAOYSA-N 0 0 370.371 3.545 10 30 FHEERN Cc1ccc(C(=O)NC2CCCCC2)cc1C#Cc1cnc2ccnn2c1 ZINC000095590995 221966168 /nfs/dbraw/zinc/96/61/68/221966168.db2.gz ZFRVWRQOQJYXCC-UHFFFAOYSA-N 0 0 358.445 3.500 10 30 FHEERN N#Cc1cnc(Nc2nccc3nc(-c4c(F)cccc4Cl)[nH]c32)cn1 ZINC000098178688 222230417 /nfs/dbraw/zinc/23/04/17/222230417.db2.gz AOOGJBWSYNIURU-UHFFFAOYSA-N 0 0 365.759 3.823 10 30 FHEERN CCOC(=O)[C@H](c1ccc(C#N)cc1)N(C(=O)OCC)c1ccccc1 ZINC000098178829 222230504 /nfs/dbraw/zinc/23/05/04/222230504.db2.gz OXDULZOETDLMAT-SFHVURJKSA-N 0 0 352.390 3.826 10 30 FHEERN CCOC(=O)C([C@H](CC(=O)c1ccccc1)c1ccc(C)cc1)[N+](=O)[O-] ZINC000100223868 222239834 /nfs/dbraw/zinc/23/98/34/222239834.db2.gz PFFWXKPZBOKTSR-IEBWSBKVSA-N 0 0 355.390 3.560 10 30 FHEERN COc1ccc(/N=C2/S/C(=C/c3cc(C)n(C)c3C)C(=O)N2C)cc1 ZINC000103685254 222340509 /nfs/dbraw/zinc/34/05/09/222340509.db2.gz NMZYIIFZQKCJMB-QSAFIDALSA-N 0 0 355.463 3.884 10 30 FHEERN O=C(C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1cccc(F)c1)c1ccccc1 ZINC000102906043 222313411 /nfs/dbraw/zinc/31/34/11/222313411.db2.gz UOJKPWUROUAEFY-LAFOYAEKSA-N 0 0 374.371 3.847 10 30 FHEERN CC(C)c1noc([C@@H](Nc2snc(Cl)c2C#N)C2CCOCC2)n1 ZINC000275288260 519909454 /nfs/dbraw/zinc/90/94/54/519909454.db2.gz GMIAPVHRXNJSIF-NSHDSACASA-N 0 0 367.862 3.754 10 30 FHEERN CCOC(=O)[C@H](S)Cc1ccc(OCCc2ccc(CC)cn2)cc1 ZINC000065748835 521272870 /nfs/dbraw/zinc/27/28/70/521272870.db2.gz ATYWGCSTAHNAKQ-LJQANCHMSA-N 0 0 359.491 3.670 10 30 in-vitro FHEERN COc1ccc(/C=C\C(=O)c2cc(C)nn2C)cc1Cn1cc(Cl)cn1 ZINC000035679355 523431632 /nfs/dbraw/zinc/43/16/32/523431632.db2.gz UZUORBWDGKFBMO-XQRVVYSFSA-N 0 0 370.840 3.531 10 30 FHEERN C[C@]12CC[C@H]3[C@@H](CC[C@@]4(S)C[C@H](O)C[C@H](S)[C@]34C)[C@@H]1CC[C@@H]2O ZINC000004706565 560199729 /nfs/dbraw/zinc/19/97/29/560199729.db2.gz KIBKUPGGOWPDIJ-WEGHJKGXSA-N 0 0 356.597 3.712 10 30 in-vitro FHEERN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(SC)=CC(=O)C[C@H]1C ZINC000004887206 560200147 /nfs/dbraw/zinc/20/01/47/560200147.db2.gz DCCZLOASKLQMQQ-RBHXEPJQSA-N 0 0 368.838 3.527 10 30 in-vitro FHEERN CC(C)(C)OC(=O)N(CS(=O)(=O)c1ccccc1)c1ccc(C#N)cc1 ZINC000584907133 570494275 /nfs/dbraw/zinc/49/42/75/570494275.db2.gz ZTOPTOGIKHFVLU-UHFFFAOYSA-N 0 0 372.446 3.731 10 30 FHEERN N/N=C/C1=C(N2CCOCC2)/C(=C/c2ccc(Cl)cc2Cl)CC1 ZINC000003885840 570570057 /nfs/dbraw/zinc/57/00/57/570570057.db2.gz NDOOCJACSVVAFT-WKOSEXDDSA-N 0 0 352.265 3.701 10 30 FHEERN COc1cccc(/C=C2\S/C(=N\c3ccc(O)cc3)N(C)C2=O)c1OC ZINC000016936947 220196846 /nfs/dbraw/zinc/19/68/46/220196846.db2.gz ZRJKQAISCQYDER-CMLHKUKGSA-N 0 0 370.430 3.643 10 30 FHEERN CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N\c1ccc(O)cc1 ZINC000016935940 220196937 /nfs/dbraw/zinc/19/69/37/220196937.db2.gz PBARXWIMOUUOEV-WGZDZCCCSA-N 0 0 370.430 3.730 10 30 FHEERN CN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S/C1=N\c1ccc(O)cc1 ZINC000016937007 220197036 /nfs/dbraw/zinc/19/70/36/220197036.db2.gz UZCIEDVAXURKCP-YBKXKOAPSA-N 0 0 355.375 3.534 10 30 FHEERN COc1ccc(/C=C2\S/C(=N\c3cccc(O)c3)N(C)C2=O)cc1OC ZINC000016937089 220197540 /nfs/dbraw/zinc/19/75/40/220197540.db2.gz XQBWAZHSBIJFBS-WKNSCJBRSA-N 0 0 370.430 3.643 10 30 FHEERN O=[N+]([O-])c1ccc(/C=N/c2cccc(/N=C/c3ccc([N+](=O)[O-])o3)n2)o1 ZINC000020479472 220327834 /nfs/dbraw/zinc/32/78/34/220327834.db2.gz ICWCJSPZIJYLDM-GONBZBRSSA-N 0 0 355.266 3.585 10 30 FHEERN Cc1ccc(/C(=N/OS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)cc1 ZINC000022067299 220375395 /nfs/dbraw/zinc/37/53/95/220375395.db2.gz GHAOMANCFBUXTJ-HKWRFOASSA-N 0 0 357.353 3.975 10 30 in-vitro FHEERN COc1cccc(Cn2nc(C)c(NC(=O)c3ccc(C#N)cc3)c2C)c1 ZINC000032610103 220667470 /nfs/dbraw/zinc/66/74/70/220667470.db2.gz KQHUJFIJEPDMEZ-UHFFFAOYSA-N 0 0 360.417 3.681 10 30 FHEERN C=CCNC(=O)c1oc2c(c1C)C(=NNc1ccc([N+](=O)[O-])cc1)CCC2 ZINC000040814723 220922163 /nfs/dbraw/zinc/92/21/63/220922163.db2.gz YNJTWOXJSXCCGO-PXLXIMEGSA-N 0 0 368.393 3.565 10 30 FHEERN C#CCOC(=O)c1ccc2nc(-c3cncc(Br)c3)sc2c1 ZINC000073635251 221565243 /nfs/dbraw/zinc/56/52/43/221565243.db2.gz WLQHWMSEBQOOCQ-UHFFFAOYSA-N 0 0 373.231 3.911 10 30 FHEERN COC(=O)c1ccc(-c2nc3cc(C#N)cc(Br)c3o2)cc1 ZINC000095080557 221844476 /nfs/dbraw/zinc/84/44/76/221844476.db2.gz XPGRAVPMBJWMCQ-UHFFFAOYSA-N 0 0 357.163 3.916 10 30 FHEERN COc1cccc(/C=N/c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 ZINC000100042330 222232442 /nfs/dbraw/zinc/23/24/42/222232442.db2.gz KEERIMRMWIOZTI-HMMYKYKNSA-N 0 0 358.463 3.620 10 30 FHEERN CN1C(=O)C[C@H](C(=O)Nc2ccccc2)S/C1=N\c1ccc(Cl)cc1 ZINC000100263757 222240829 /nfs/dbraw/zinc/24/08/29/222240829.db2.gz HNBJBYONTVSKRS-XAIYEJPOSA-N 0 0 373.865 3.930 10 30 FHEERN C=CCN1c2cc(OC)ccc2N=C(c2ccc([N+](=O)[O-])cc2)CC1=O ZINC000100898394 222256295 /nfs/dbraw/zinc/25/62/95/222256295.db2.gz ZJXVGKYCGCYUKC-UHFFFAOYSA-N 0 0 351.362 3.647 10 30 FHEERN COc1cccc2c1CCC(=O)/C2=C/c1cc(OC)c(OC)c(OC)c1 ZINC000103073917 222321139 /nfs/dbraw/zinc/32/11/39/222321139.db2.gz KDDUUHJBECPCEH-MHWRWJLKSA-N 0 0 354.402 3.777 10 30 FHEERN COc1ccc(C)cc1[C@H](C)NS(=O)(=O)c1ccc(C#N)c(Cl)c1 ZINC000108388961 222415859 /nfs/dbraw/zinc/41/58/59/222415859.db2.gz IKJNXTSXUBAWAY-LBPRGKRZSA-N 0 0 364.854 3.568 10 30 FHEERN CSc1nc(C)c2c(c1C#N)C[C@](C)(O)[C@@H](C(C)=O)[C@@H]2c1ccccc1 ZINC000169387018 222568019 /nfs/dbraw/zinc/56/80/19/222568019.db2.gz GUNVAGIUMQIFOK-DYXWJJEUSA-N 0 0 366.486 3.628 10 30 FHEERN C#CCNC(=O)c1cnc(-c2ccccc2)nc1N(CC)c1cccc(C)c1 ZINC000034922097 518288009 /nfs/dbraw/zinc/28/80/09/518288009.db2.gz IIVFBICWNOYFQQ-UHFFFAOYSA-N 0 0 370.456 3.973 10 30 FHEERN C=CCNC(=O)c1cnc(-c2ccc3c(c2)OCO3)nc1Nc1ccccc1 ZINC000034921914 518945107 /nfs/dbraw/zinc/94/51/07/518945107.db2.gz OWRSCBITPNBOBX-UHFFFAOYSA-N 0 0 374.400 3.532 10 30 FHEERN CC(C)COC(=O)c1cc(-c2ccc(/C=N/n3cnnc3)o2)ccc1Cl ZINC000001116041 519750739 /nfs/dbraw/zinc/75/07/39/519750739.db2.gz OVHPBLYWNQJIJB-GZIVZEMBSA-N 0 0 372.812 3.887 10 30 FHEERN CC(C)c1noc([C@H](Nc2snc(Cl)c2C#N)C2CCOCC2)n1 ZINC000275288256 519911428 /nfs/dbraw/zinc/91/14/28/519911428.db2.gz GMIAPVHRXNJSIF-LLVKDONJSA-N 0 0 367.862 3.754 10 30 FHEERN CN(C)c1ccc(C=[NH+][N-]c2cc(N3CCCC3)ccc2[N+](=O)[O-])cc1 ZINC000033958435 522135683 /nfs/dbraw/zinc/13/56/83/522135683.db2.gz ZGSKHJYQECWTGV-XSFVSMFZSA-N 0 0 353.426 3.707 10 30 FHEERN C[C@@H]1CCC[C@@H]1NC(=O)N1CCC2(C[C@H]2N(C)Cc2nccs2)CC1 ZINC000328627476 524322715 /nfs/dbraw/zinc/32/27/15/524322715.db2.gz GGYARMHVMOVTPI-OWCLPIDISA-N 0 0 362.543 3.532 10 30 FHEERN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(SC)=CC(=O)C[C@@H]1C ZINC000004887207 560200190 /nfs/dbraw/zinc/20/01/90/560200190.db2.gz DCCZLOASKLQMQQ-QPFGOUBPSA-N 0 0 368.838 3.527 10 30 in-vitro FHEERN N#Cc1ccc(CN2CCCN(C(=O)[C@@H]3C[C@@H]3C3CCCCC3)CC2)cc1 ZINC000159287609 568097729 /nfs/dbraw/zinc/09/77/29/568097729.db2.gz VOEYFSIRTKQIIV-FGZHOGPDSA-N 0 0 365.521 3.809 10 30 FHEERN N#Cc1ccc(CN2CCCN(C(=O)[C@H]3C[C@@H]3C3CCCCC3)CC2)cc1 ZINC000159287740 568097821 /nfs/dbraw/zinc/09/78/21/568097821.db2.gz VOEYFSIRTKQIIV-YADHBBJMSA-N 0 0 365.521 3.809 10 30 FHEERN COc1cc(C#N)ccc1OCC(=O)N[C@@H]1CC[C@H](C)c2ccccc21 ZINC000159446479 568473207 /nfs/dbraw/zinc/47/32/07/568473207.db2.gz JPNHUGHXTWBRRD-KBXCAEBGSA-N 0 0 350.418 3.700 10 30 FHEERN CCOC(=O)[C@H]1C(=O)C=C(c2ccco2)C[C@H]1c1ccc(OC)c(OC)c1 ZINC000004919388 570559217 /nfs/dbraw/zinc/55/92/17/570559217.db2.gz JGXVCLXOJFWVMG-MGPUTAFESA-N 0 0 370.401 3.616 10 30 FHEERN COc1ccc(OC)c(/C=N\N2CCN(c3ccc(Cl)cc3)CC2)c1 ZINC000013895453 570795407 /nfs/dbraw/zinc/79/54/07/570795407.db2.gz HPKFKJZMHQCMNS-STZFKDTASA-N 0 0 359.857 3.513 10 30 FHEERN C#CCOC(=O)c1cc([N+](=O)[O-])cc2nc(-c3ccc(Cl)cc3)oc21 ZINC000073641903 571109515 /nfs/dbraw/zinc/10/95/15/571109515.db2.gz ZZJJIAGXZHTUPG-UHFFFAOYSA-N 0 0 356.721 3.846 10 30 FHEERN CCOC(=NC(=O)c1ccc(OC)cc1)N[C@H]1CCCc2ccccc21 ZINC000004716754 571167563 /nfs/dbraw/zinc/16/75/63/571167563.db2.gz UMACOMWACDFFLU-IBGZPJMESA-N 0 0 352.434 3.895 10 30 FHEERN Cc1ccc(/N=C/c2ccc(O)cc2O)cc1I ZINC000001234431 219391174 /nfs/dbraw/zinc/39/11/74/219391174.db2.gz PDMFGOGHUJLIKU-LZYBPNLTSA-N 0 0 353.159 3.761 10 30 FHEERN CNc1ccc(C(=O)N2CCS/C2=N\c2ccccc2C)cc1[N+](=O)[O-] ZINC000006831909 219776678 /nfs/dbraw/zinc/77/66/78/219776678.db2.gz CLEYDHROIFTJKF-ZZEZOPTASA-N 0 0 370.434 3.822 10 30 FHEERN O=C1CS/C(=N\N=C/c2cccc(Br)c2)N1c1ccccc1 ZINC000015722498 220161444 /nfs/dbraw/zinc/16/14/44/220161444.db2.gz FRFVEERXPDYMDB-WHMWJKGLSA-N 0 0 374.263 3.919 10 30 FHEERN C=CCN1C(=O)/C(=C/c2ccc(O)c(O)c2)S/C1=N\c1ccc(O)cc1 ZINC000016934828 220197190 /nfs/dbraw/zinc/19/71/90/220197190.db2.gz BXDAPABHEYPWGW-WGZDZCCCSA-N 0 0 368.414 3.593 10 30 FHEERN COc1ccccc1/C=C1\S/C(=N\c2ccc(C)cc2O)N(C)C1=O ZINC000016936070 220197604 /nfs/dbraw/zinc/19/76/04/220197604.db2.gz ZJFCYJVVDWJORQ-WGZDZCCCSA-N 0 0 354.431 3.943 10 30 FHEERN Cc1oc(NC(=O)Cn2c(=O)cc(C)c3cc(C)cc(C)c32)c(C#N)c1C ZINC000032527511 220663997 /nfs/dbraw/zinc/66/39/97/220663997.db2.gz HNJYRIYYBYNRSN-UHFFFAOYSA-N 0 0 363.417 3.647 10 30 FHEERN C=CCN1c2ccccc2S/C(=C/C(=O)N(C)C2CCCCC2)C1=O ZINC000022321059 132373913 /nfs/dbraw/zinc/37/39/13/132373913.db2.gz BAJWMLRZDQTPPB-NBVRZTHBSA-N 0 0 356.491 3.986 10 30 FHEERN O=S(=O)(c1ccc(/N=C/c2ccccc2O)cc1)N1CCCCCC1 ZINC000100037149 222232670 /nfs/dbraw/zinc/23/26/70/222232670.db2.gz SWAHAVQVTDZLMK-HMMYKYKNSA-N 0 0 358.463 3.708 10 30 FHEERN O=S(=O)(/N=C(\Cl)c1ccccc1)c1ccc(Br)cc1 ZINC000100184573 222238891 /nfs/dbraw/zinc/23/88/91/222238891.db2.gz CFRCKJJVYIMSFW-SSZFMOIBSA-N 0 0 358.644 3.823 10 30 FHEERN CCOc1ccccc1/C=N\N1CCN(Cc2ccccc2Cl)CC1 ZINC000022078777 263385362 /nfs/dbraw/zinc/38/53/62/263385362.db2.gz AAECBESBZOPERM-JCMHNJIXSA-N 0 0 357.885 3.890 10 30 FHEERN Cc1ccc(CSc2nncn2/N=C\c2cccc([N+](=O)[O-])c2)cc1 ZINC000033282836 263395539 /nfs/dbraw/zinc/39/55/39/263395539.db2.gz WXTUBGYLYJWMHO-GRSHGNNSSA-N 0 0 353.407 3.669 10 30 FHEERN N#Cc1cccc(C(=O)N2CC[C@@H](OCC3CC3)[C@H]2Cc2ccccc2)c1 ZINC000503720611 263671788 /nfs/dbraw/zinc/67/17/88/263671788.db2.gz TUAJLPJFOMSXME-FGZHOGPDSA-N 0 0 360.457 3.811 10 30 FHEERN C=CCNC(=O)Cc1ccc(N(Cc2cccc(C)c2)C(=O)CC)cc1 ZINC000037557342 518901982 /nfs/dbraw/zinc/90/19/82/518901982.db2.gz BSUIZYQZHYRSLQ-UHFFFAOYSA-N 0 0 350.462 3.783 10 30 FHEERN COC(=O)c1ccc(N=C(SCC(=O)c2ccc(F)cc2)N(C)C)cc1 ZINC000102608180 521938876 /nfs/dbraw/zinc/93/88/76/521938876.db2.gz NNQZTXRHSKIFKP-XUTLUUPISA-N 0 0 374.437 3.778 10 30 FHEERN N#Cc1ccccc1Oc1ccccc1C(=O)NC[C@H]1CCCC[C@H]1O ZINC000182016094 568466407 /nfs/dbraw/zinc/46/64/07/568466407.db2.gz HUVHINCYOUVBNR-SJLPKXTDSA-N 0 0 350.418 3.631 10 30 FHEERN N#Cc1cccc(NC(=O)N2CCC(CCOc3ccncc3)CC2)c1 ZINC000065181138 570818121 /nfs/dbraw/zinc/81/81/21/570818121.db2.gz GMPKOMLMYHUYBS-UHFFFAOYSA-N 0 0 350.422 3.666 10 30 FHEERN Cc1csc([C@H](OS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)n1 ZINC000072266412 571178339 /nfs/dbraw/zinc/17/83/39/571178339.db2.gz MIGGLCJJODBDTL-NSHDSACASA-N 0 0 351.371 3.769 10 30 FHEERN CC(C)(C)OC(=O)C#Cc1cc(Br)ccc1Br ZINC000675078277 571272681 /nfs/dbraw/zinc/27/26/81/571272681.db2.gz DCPZEBASWFKLAR-UHFFFAOYSA-N 0 0 360.045 3.905 10 30 FHEERN Fc1ccccc1CCNC(=S)Nc1ccc(Br)cn1 ZINC000000584101 219304552 /nfs/dbraw/zinc/30/45/52/219304552.db2.gz MIJLSRZJDIBHJU-UHFFFAOYSA-N 0 0 354.248 3.924 10 30 in-vivo FHEERN 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 ZINC000090628959 291073870 /nfs/dbraw/zinc/07/38/70/291073870.db2.gz SHCRDCOTRILILT-VCAZWOOASA-N 0 0 360.450 3.545 10 30 biogenic,in-vitro FHEERN CC(=O)Nc1ccc(NC(=O)CSc2nc(C(C)C)ccc2C#N)cc1 ZINC000005481971 219683528 /nfs/dbraw/zinc/68/35/28/219683528.db2.gz GWAOOFVLOBRXCO-UHFFFAOYSA-N 0 0 368.462 3.766 10 30 FHEERN COc1cc(Br)cc(C=NN=c2[nH]c3ccccc3o2)c1O ZINC000005661031 219692717 /nfs/dbraw/zinc/69/27/17/219692717.db2.gz HGBNIZXDWVEZDC-CAOOACKPSA-N 0 0 362.183 3.751 10 30 FHEERN O=C1C(=NNc2ccc([N+](=O)[O-])cc2)c2ccccc2N1Cc1ccccc1 ZINC000005683119 219694922 /nfs/dbraw/zinc/69/49/22/219694922.db2.gz LRBZRSPCFONDJJ-ATJXCDBQSA-N 0 0 372.384 3.958 10 30 FHEERN O=C(C#Cc1ccccc1)N[C@H]1CCCc2c1cnn2-c1ccccc1F ZINC000012595862 220010446 /nfs/dbraw/zinc/01/04/46/220010446.db2.gz KIIDHBFFDLVTSM-IBGZPJMESA-N 0 0 359.404 3.557 10 30 FHEERN O=C(C#Cc1ccccc1)N[C@@H]1CCCc2c1cnn2-c1ccccc1F ZINC000012595865 220011441 /nfs/dbraw/zinc/01/14/41/220011441.db2.gz KIIDHBFFDLVTSM-LJQANCHMSA-N 0 0 359.404 3.557 10 30 FHEERN C=CCOc1cccc(NC(=S)NC(=O)C=Cc2ccccc2OC)c1 ZINC000014783827 220133223 /nfs/dbraw/zinc/13/32/23/220133223.db2.gz IIUAWLRMDRZPSO-VAWYXSNFSA-N 0 0 368.458 3.786 10 30 FHEERN CCN1C(=O)/C(=C/c2ccccc2[N+](=O)[O-])S/C1=N\c1cccc(O)c1 ZINC000016935823 220197124 /nfs/dbraw/zinc/19/71/24/220197124.db2.gz KKZIQSDYHZQCLD-OHBWFZAWSA-N 0 0 369.402 3.924 10 30 FHEERN CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)S/C1=N\c1cccc(O)c1 ZINC000016935798 220197313 /nfs/dbraw/zinc/19/73/13/220197313.db2.gz IEHMYMRWAHYLOY-SQMICBTESA-N 0 0 368.414 3.745 10 30 FHEERN O=C1CCCC2=C1[C@@H](c1ccccc1)N=C(Nc1nc3ccccc3o1)N2 ZINC000022276745 220380979 /nfs/dbraw/zinc/38/09/79/220380979.db2.gz NUFKVTASOYCYME-LJQANCHMSA-N 0 0 358.401 3.947 10 30 FHEERN CCOC(=O)C1CCN(/C=C\C(=O)c2cc(Cl)cc(Cl)c2)CC1 ZINC000035679094 220791007 /nfs/dbraw/zinc/79/10/07/220791007.db2.gz XXVXFIOFARVXKA-YVMONPNESA-N 0 0 356.249 3.965 10 30 FHEERN N#CCOc1ccccc1CNc1ccccc1I ZINC000037248173 220833793 /nfs/dbraw/zinc/83/37/93/220833793.db2.gz HJTICALNIQBEIF-UHFFFAOYSA-N 0 0 364.186 3.806 10 30 FHEERN CNC1=C(c2cc(OC)ccn2)C(=O)[C@H](c2ccc(Cl)cc2Cl)O1 ZINC000095924393 221972003 /nfs/dbraw/zinc/97/20/03/221972003.db2.gz CZJVFMLVAPLGGI-INIZCTEOSA-N 0 0 365.216 3.626 10 30 FHEERN CCOC(=O)C([C@H](CC(=O)c1ccccc1)c1ccc(C)cc1)[N+](=O)[O-] ZINC000100223871 222239625 /nfs/dbraw/zinc/23/96/25/222239625.db2.gz PFFWXKPZBOKTSR-MJGOQNOKSA-N 0 0 355.390 3.560 10 30 FHEERN O=[N+]([O-])c1cc(C=NN2C(=S)N=NC2c2cccs2)ccc1Cl ZINC000101484281 222276732 /nfs/dbraw/zinc/27/67/32/222276732.db2.gz MVVXIGXMRGMZML-CHHVJCJISA-N 0 0 365.827 3.739 10 30 FHEERN C=CCC[C@H](C[NH+]1CCC(C(=O)[O-])CC1)Oc1nccc2ccccc21 ZINC000072408033 263424778 /nfs/dbraw/zinc/42/47/78/263424778.db2.gz QHAHQGGNIZTVRS-GOSISDBHSA-N 0 0 354.450 3.745 10 30 FHEERN C=CCc1ccccc1OCc1ccc(C(=O)N2C[C@@H](C)O[C@@H](C)C2)o1 ZINC000027983995 519147440 /nfs/dbraw/zinc/14/74/40/519147440.db2.gz KMLCWRMTNLXLIW-IYBDPMFKSA-N 0 0 355.434 3.837 10 30 FHEERN CN(Cc1nccs1)[C@H]1CC12CCN(c1cccc(F)c1C#N)CC2 ZINC000275466520 523603273 /nfs/dbraw/zinc/60/32/73/523603273.db2.gz AHJCELIYIHJGLL-KRWDZBQOSA-N 0 0 356.470 3.645 10 30 FHEERN COc1ccc(C(=O)O/N=C2\C[C@@H](C)Cc3cc(O)ccc32)cc1OC ZINC000005377058 570625395 /nfs/dbraw/zinc/62/53/95/570625395.db2.gz FAKIWLVZJIESKT-VHJQFCBJSA-N 0 0 355.390 3.553 10 30 FHEERN C=CC/N=c1\sc2c(n1CC(=O)N(c1ccccc1)C(C)C)CCC2 ZINC000004531355 571102437 /nfs/dbraw/zinc/10/24/37/571102437.db2.gz XVPZQPLADXZDOY-MRCUWXFGSA-N 0 0 355.507 3.567 10 30 FHEERN C=CCOC(=O)c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1 ZINC000085346858 571274788 /nfs/dbraw/zinc/27/47/88/571274788.db2.gz ZJSDULJTNPNMSM-UHFFFAOYSA-N 0 0 352.140 3.960 10 30 FHEERN Cc1cc(N2CCC3(C[C@H]3N(C)Cc3nccs3)CC2)c(C#N)c(C)n1 ZINC000328623957 571324630 /nfs/dbraw/zinc/32/46/30/571324630.db2.gz CEYRQICKFNNMRI-GOSISDBHSA-N 0 0 367.522 3.518 10 30 FHEERN CCn1c([C@H]2OCC[C@H]2c2ccccc2)nn(CCCC(C)(C)C#N)c1=O ZINC000328628663 571325025 /nfs/dbraw/zinc/32/50/25/571325025.db2.gz HLPXBEAZORZNSP-ROUUACIJSA-N 0 0 368.481 3.640 10 30 FHEERN Cc1nc(C(C#N)(C#N)CC(=O)c2ccccc2)c(C#N)c2c1CCCC2 ZINC000095117555 571328696 /nfs/dbraw/zinc/32/86/96/571328696.db2.gz PNPLGHSPXLWDTB-UHFFFAOYSA-N 0 0 354.413 3.698 10 30 FHEERN CCN1C(=O)/C(=C/c2ccccc2[N+](=O)[O-])S/C1=N\c1ccc(O)cc1 ZINC000016935983 220196637 /nfs/dbraw/zinc/19/66/37/220196637.db2.gz UPSCLMAFLFQUDP-UGZHYMOWSA-N 0 0 369.402 3.924 10 30 FHEERN C=CCN1C(=O)/C(=C/c2cccc(O)c2)S/C1=N\c1cccc(O)c1 ZINC000016934647 220197370 /nfs/dbraw/zinc/19/73/70/220197370.db2.gz WSHWYIMNLOGWDN-WGZDZCCCSA-N 0 0 352.415 3.888 10 30 FHEERN COc1ccc(OC)c(/C=C2\S/C(=N\c3ccc(O)cc3)N(C)C2=O)c1 ZINC000016936953 220197521 /nfs/dbraw/zinc/19/75/21/220197521.db2.gz BCQIKUHWLAEUCY-WGZDZCCCSA-N 0 0 370.430 3.643 10 30 FHEERN N#CCOc1ccc2c(c1)O/C(=C\c1ccc(Br)cc1)C2=O ZINC000033514028 220744881 /nfs/dbraw/zinc/74/48/81/220744881.db2.gz HEYMAJARHLXQDB-SXGWCWSVSA-N 0 0 356.175 3.968 10 30 FHEERN Cn1cc(/C=N/c2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc21 ZINC000040570731 220911425 /nfs/dbraw/zinc/91/14/25/220911425.db2.gz UDKYRBWAFPNEBF-KGENOOAVSA-N 0 0 367.474 3.713 10 30 FHEERN N#C[C@H](C(=O)Nc1ccc(I)cc1)c1ccccc1 ZINC000061614327 221133549 /nfs/dbraw/zinc/13/35/49/221133549.db2.gz ZIVXHBYIJYQYHX-AWEZNQCLSA-N 0 0 362.170 3.537 10 30 FHEERN C=CCOC(=O)c1cc(NC(=O)C(F)(F)F)ccc1N1CCCC[C@H]1C ZINC000226278968 132375016 /nfs/dbraw/zinc/37/50/16/132375016.db2.gz CUBHBVRKLPRTMM-GFCCVEGCSA-N 0 0 370.371 3.909 10 30 FHEERN Cc1ccc(S(=O)(=O)OCCc2ccc(Br)s2)cc1 ZINC000095933621 221973786 /nfs/dbraw/zinc/97/37/86/221973786.db2.gz YIUSJJXXOVYWOP-UHFFFAOYSA-N 0 0 361.282 3.767 10 30 FHEERN O=[N+]([O-])c1ccc(/C=N\c2ccc(I)cc2)cc1 ZINC000100478806 222245696 /nfs/dbraw/zinc/24/56/96/222245696.db2.gz UPTYSJVCCLVCPK-DHDCSXOGSA-N 0 0 352.131 3.950 10 30 FHEERN FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC[C@H]1CO1 ZINC000103539817 222337644 /nfs/dbraw/zinc/33/76/44/222337644.db2.gz KMIGYHDUVWFLSB-BYPYZUCNSA-N 0 0 356.131 3.505 10 30 FHEERN Cc1nn(-c2ccccc2)c2[nH]c(=O)c(CC(=O)c3ccc(C)cc3C)nc12 ZINC000105417755 222367600 /nfs/dbraw/zinc/36/76/00/222367600.db2.gz KHDRSZNSRDLYMM-PDGQHHTCSA-N 0 0 372.428 3.928 10 30 FHEERN C#CCOC(=O)/C=C/c1ccc(OCc2cccnc2)c(Br)c1 ZINC000226332847 518295230 /nfs/dbraw/zinc/29/52/30/518295230.db2.gz FXZIKQNDUWTKHI-SOFGYWHQSA-N 0 0 372.218 3.613 10 30 FHEERN CC(C)c1noc([C@H](Nc2ncc(C#N)cc2Cl)C2CCOCC2)n1 ZINC000275391550 519911787 /nfs/dbraw/zinc/91/17/87/519911787.db2.gz PLMIAOWASLKDKX-CQSZACIVSA-N 0 0 361.833 3.693 10 30 FHEERN CCOC(=O)c1ccc(-n2cc(C#N)c3cc(Br)cnc32)cc1 ZINC000088323556 521461917 /nfs/dbraw/zinc/46/19/17/521461917.db2.gz VLTSJHJJKODINW-UHFFFAOYSA-N 0 0 370.206 3.836 10 30 FHEERN COc1cc(C=NNc2ccccc2)ccc1OCC(=O)N1CCCCC1 ZINC000005661197 521993014 /nfs/dbraw/zinc/99/30/14/521993014.db2.gz FMYBCIBCMRTABC-PXLXIMEGSA-N 0 0 367.449 3.533 10 30 FHEERN COc1ccc(/C=N/CCC/N=C/c2ccc(OC)c(OC)c2)cc1OC ZINC000018085869 523437997 /nfs/dbraw/zinc/43/79/97/523437997.db2.gz CVQUKSXLPMUVED-HOFJZWJUSA-N 0 0 370.449 3.649 10 30 FHEERN O/N=C/c1ccc(OCc2ccccc2F)c(I)c1 ZINC000253560956 527588787 /nfs/dbraw/zinc/58/87/87/527588787.db2.gz BMGYGRFKCFVSHZ-CAOOACKPSA-N 0 0 371.149 3.817 10 30 FHEERN C=CCC1=C[C@]2(OC)C(=CC1=O)O[C@@H](c1ccc(OC)c(OC)c1)[C@H]2C ZINC000006468453 560205691 /nfs/dbraw/zinc/20/56/91/560205691.db2.gz VDYACOATPFOZIO-OBVPDXSSSA-N 0 0 356.418 3.766 10 30 in-vitro FHEERN C=C(Cl)CC(=O)[C@H](CN(C)Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000685959302 571142466 /nfs/dbraw/zinc/14/24/66/571142466.db2.gz RGKDPXCPYARRHU-INIZCTEOSA-N 0 0 366.889 3.723 10 30 FHEERN