smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCOc1ccc(/C=C2/SC(N3CCN(c4cccc(Cl)c4)CC3)=NC2=O)cc1 ZINC000002314183 132252075 /nfs/dbraw/zinc/25/20/75/132252075.db2.gz FCMVALLIZPKKMG-RCCKNPSSSA-N 0 0 441.984 4.921 50 10 IJCARN CN(C)c1ccc(Nc2cc(N3CCOCC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000002457267 132254535 /nfs/dbraw/zinc/25/45/35/132254535.db2.gz CXVCKBCCYQRRER-UHFFFAOYSA-N 0 0 440.503 4.685 50 10 IJCARN CCCCC1(C)OC(=O)C(=Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C(=O)O1 ZINC000022215669 519917424 /nfs/dbraw/zinc/91/74/24/519917424.db2.gz XDDPJGFZOGDIPG-UHFFFAOYSA-N 0 0 425.437 4.564 50 10 IJCARN COc1cc(/C=C2/SC(=S)N(CNc3ccc(C)c(C)c3)C2=O)cc(OC)c1OC ZINC000015133748 521954498 /nfs/dbraw/zinc/95/44/98/521954498.db2.gz ABLOMIIJLSSYSC-YBFXNURJSA-N 0 0 444.578 4.600 50 10 IJCARN CN(C)c1ccc([C@@H]2c3cccn3-c3ccccc3CN2C(=O)NCc2ccco2)cc1 ZINC000021891947 522247785 /nfs/dbraw/zinc/24/77/85/522247785.db2.gz NTPRSRLWWUBVJT-RUZDIDTESA-N 0 0 426.520 4.951 50 10 IJCARN Cc1cc(C(=O)[C@H](C)Oc2cccnc2[N+](=O)[O-])c(C)n1-c1ccc(OC(F)F)cc1 ZINC000020991068 524198207 /nfs/dbraw/zinc/19/82/07/524198207.db2.gz JURMHHCYISQACJ-AWEZNQCLSA-N 0 0 431.395 4.649 50 10 IJCARN COc1ccc(N2CCN([C@H](c3nnc(-c4ccccc4)o3)c3ccc(F)cc3)CC2)cc1 ZINC000020988551 524433936 /nfs/dbraw/zinc/43/39/36/524433936.db2.gz SCKMRZOBIHDQGB-DEOSSOPVSA-N 0 0 444.510 4.796 50 10 IJCARN Cc1cc(C(=O)CSc2nnc3ccccn32)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000035394973 526216392 /nfs/dbraw/zinc/21/63/92/526216392.db2.gz NVVQXEUHHPQJOJ-UHFFFAOYSA-N 0 0 428.464 4.713 50 10 IJCARN N=C1/C(=C\c2ccc(SCc3ccccc3)o2)C(=O)N=C2SC(c3cccnc3)=NN21 ZINC000020324727 526838447 /nfs/dbraw/zinc/83/84/47/526838447.db2.gz HVOYLMPFVVJKJC-AMWUQPRHSA-N 0 0 445.529 4.634 50 10 IJCARN CN1C(=O)/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C(=O)N(c2ccccc2)C1=O ZINC000009076323 536305943 /nfs/dbraw/zinc/30/59/43/536305943.db2.gz NKVNMCGLOGQPLL-XQNSMLJCSA-N 0 0 435.483 4.698 50 10 IJCARN COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2cc(Br)ccc2O)cc1 ZINC000002223035 536664033 /nfs/dbraw/zinc/66/40/33/536664033.db2.gz DJDDZGKWOFDIBY-FQEVSTJZSA-N 0 0 425.282 4.934 50 10 IJCARN COc1ccc(N2CCN(C(=O)CSCc3c(Cl)cccc3Cl)CC2)cc1 ZINC000009845970 536683314 /nfs/dbraw/zinc/68/33/14/536683314.db2.gz WOACVBOLMGGJCB-UHFFFAOYSA-N 0 0 425.381 4.584 50 10 IJCARN COc1ccc([C@@H](NC(=O)CCc2ccccc2)c2ccc3cccnc3c2O)cc1OC ZINC000000801023 555558981 /nfs/dbraw/zinc/55/89/81/555558981.db2.gz ZAAFQAWOULZVHU-RUZDIDTESA-N 0 0 442.515 4.796 50 10 IJCARN COc1ccc(CCN2C(=O)c3ccccc3N[C@H]2c2ccc(N(C)C)cc2)cc1OC ZINC000001045544 555610883 /nfs/dbraw/zinc/61/08/83/555610883.db2.gz IMCIRQLAJWFLMU-RUZDIDTESA-N 0 0 431.536 4.579 50 10 IJCARN Cc1ccc(-c2nnc(SCC(=O)c3ccc(O)c(O)c3)n2-c2ccc(C)cc2)cc1 ZINC000001273972 555688717 /nfs/dbraw/zinc/68/87/17/555688717.db2.gz CNBOMMRBGMZJQM-UHFFFAOYSA-N 0 0 431.517 4.937 50 10 IJCARN COc1cc(C=C2SC(=S)NC2=O)ccc1OCCCOc1cc(C)ccc1C ZINC000002878650 555853532 /nfs/dbraw/zinc/85/35/32/555853532.db2.gz WIJZXJPWXHAZHE-DEDYPNTBSA-N 0 0 429.563 4.649 50 10 IJCARN COc1ccccc1NCN1C(=O)/C(=C\c2cccc(Br)c2)SC1=S ZINC000006427368 556086955 /nfs/dbraw/zinc/08/69/55/556086955.db2.gz QWSMVGJKFHYZAO-MHWRWJLKSA-N 0 0 435.368 4.729 50 10 IJCARN CCCC1=NN2C(=NC(=O)/C(=C\c3cccc(OCCOc4ccc(C)cc4)c3)C2=N)S1 ZINC000008453021 556183385 /nfs/dbraw/zinc/18/33/85/556183385.db2.gz INWFJBSLTAYOKG-JRCZNVDKSA-N 0 0 448.548 4.872 50 10 IJCARN COc1ccccc1NC(=O)CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S ZINC000008713997 556201362 /nfs/dbraw/zinc/20/13/62/556201362.db2.gz RVYHVDUIQCKSHI-ATVHPVEESA-N 0 0 432.954 4.579 50 10 IJCARN O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1nc2ccccc2s1 ZINC000008764017 556211907 /nfs/dbraw/zinc/21/19/07/556211907.db2.gz XZZBBBRFVYRPOA-RVDMUPIBSA-N 0 0 445.616 4.978 50 10 IJCARN O=C1/C(=C\c2ccc(I)cc2)SC(=S)N1Cc1ccccc1 ZINC000009294949 556274276 /nfs/dbraw/zinc/27/42/76/556274276.db2.gz SDKVPNIVHJHFNS-XNTDXEJSSA-N 0 0 437.327 4.693 50 10 IJCARN CCC(Nc1ccc(C)cc1)=C1C(=O)N(c2nc3ccccc3s2)N=C1CC(=O)OC ZINC000009720996 556307621 /nfs/dbraw/zinc/30/76/21/556307621.db2.gz GARPRCDQRVEIAB-PGMHBOJBSA-N 0 0 434.521 4.647 50 10 IJCARN COc1ccccc1N1C(=O)/C(=C/c2cccc(OC(=O)c3ccco3)c2)SC1=S ZINC000013881234 556326261 /nfs/dbraw/zinc/32/62/61/556326261.db2.gz XALLEVQQKFQVBI-UYRXBGFRSA-N 0 0 437.498 4.913 50 10 IJCARN Cc1cccc(OCCCOc2ccc(C)cc2/C=C2\C(=O)NN(c3ccccc3)C2=O)c1 ZINC000013895766 556329230 /nfs/dbraw/zinc/32/92/30/556329230.db2.gz BMVACIFBXSDEEH-HKOYGPOVSA-N 0 0 442.515 4.613 50 10 IJCARN CCOc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(Cl)c1OCc1cccc(F)c1 ZINC000013943404 556340722 /nfs/dbraw/zinc/34/07/22/556340722.db2.gz YVRXBXZQQCBLLQ-ZDLGFXPLSA-N 0 0 448.903 4.563 50 10 IJCARN COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)/C1=C\c1cc(C)n(-c2ccc(C)cc2C)c1C ZINC000014009240 556354203 /nfs/dbraw/zinc/35/42/03/556354203.db2.gz DWCZXGFAGVCRSU-QPHMKDBKSA-N 0 0 448.563 4.563 50 10 IJCARN O=C1NC(=S)S/C1=C\c1cc([N+](=O)[O-])ccc1Sc1ccc(C(F)(F)F)cn1 ZINC000012370130 556403711 /nfs/dbraw/zinc/40/37/11/556403711.db2.gz BTRDSABWLMGZEK-SDQBBNPISA-N 0 0 443.453 4.649 50 10 IJCARN CN1C(=O)/C(=C2/c3ccccc3N(Cc3c(Cl)cccc3Cl)C2=O)SC1=S ZINC000015009165 556483000 /nfs/dbraw/zinc/48/30/00/556483000.db2.gz GRHSJZXNKNWVIO-FOCLMDBBSA-N 0 0 435.357 4.741 50 10 IJCARN COc1ccc([C@@H]2[C@H](C(C)=O)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1 ZINC000015988993 556571429 /nfs/dbraw/zinc/57/14/29/556571429.db2.gz WUTWBAGRLZOVEL-NXCFDTQHSA-N 0 0 449.506 4.718 50 10 IJCARN N=C1/C(=C\c2cccn2-c2cccc3ccccc32)C(=O)N=C2SC(c3ccco3)=NN21 ZINC000032964271 556587005 /nfs/dbraw/zinc/58/70/05/556587005.db2.gz PFZZMDCSPDFGRO-NLPPSYTOSA-N 0 0 437.484 4.891 50 10 IJCARN CC(C)(C)c1ccc(C(=O)Oc2cccc(/C=C3\C(=N)N4C=CSC4=NC3=O)c2)cc1 ZINC000033333368 557118267 /nfs/dbraw/zinc/11/82/67/557118267.db2.gz SQDDYLPVGJRYNV-QCYUAWMTSA-N 0 0 431.517 4.980 50 10 IJCARN CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c(C[N@@H+]2CCCC[C@H]2C)c1[O-] ZINC000009075319 562966817 /nfs/dbraw/zinc/96/68/17/562966817.db2.gz SPTAAUCMDXSGHU-MRXNPFEDSA-N 0 0 435.520 4.874 50 10 IJCARN Cc1cc(C(=O)COC(=O)c2ccc(O)cc2)c(C)n1-c1ccc(Br)cc1 ZINC000003336546 568746489 /nfs/dbraw/zinc/74/64/89/568746489.db2.gz KVENDQCMJVUYMO-UHFFFAOYSA-N 0 0 428.282 4.602 50 10 IJCARN COc1ccc(-c2cnc(SCC(=O)Nc3nc(C)cs3)n2Cc2ccco2)cc1 ZINC000044086175 568747304 /nfs/dbraw/zinc/74/73/04/568747304.db2.gz QIXHRLHMLQWQRS-UHFFFAOYSA-N 0 0 440.550 4.696 50 10 IJCARN COc1ccc(C2=NN(C(=O)c3ccc(C)cc3)[C@H](c3ccc(OC)c(OC)c3)C2)c(O)c1 ZINC000001272954 568775731 /nfs/dbraw/zinc/77/57/31/568775731.db2.gz SBVPEQYRVRRQJV-QFIPXVFZSA-N 0 0 446.503 4.718 50 10 IJCARN CN(C)c1ccc(/C=C/[C@@]23NC(=O)CCN2c2ccc(Br)cc2C3(C)C)cc1 ZINC000006150996 568846918 /nfs/dbraw/zinc/84/69/18/568846918.db2.gz OIHKKOMEIAGTHL-ABSORMQESA-N 0 0 440.385 4.542 50 10 IJCARN CC1CCN(C2=NC(=O)/C(=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)S2)CC1 ZINC000001885366 568917437 /nfs/dbraw/zinc/91/74/37/568917437.db2.gz ZKFMDHMPISSDAV-STZFKDTASA-N 0 0 437.521 4.876 50 10 IJCARN COc1ccc(N2CCCn3c(nc4ccccc43)C2)cc1NC(=O)c1ccc(Cl)nc1 ZINC000036357679 569085170 /nfs/dbraw/zinc/08/51/70/569085170.db2.gz DAFJUYALNMEQDD-UHFFFAOYSA-N 0 0 447.926 4.756 50 10 IJCARN C[C@H](NC(=O)NCc1ccc(N(C)C)cc1)c1ccc(NC(=O)Nc2ccccc2)cc1 ZINC000036393279 569098439 /nfs/dbraw/zinc/09/84/39/569098439.db2.gz HZNTXKPKYMDLPW-SFHVURJKSA-N 0 0 431.540 4.957 50 10 IJCARN CC(=O)N1CCC2(CC1)N=C(c1ccc(C)c(C)c1)C[C@@H](c1cc(Cl)ccc1O)N2 ZINC000065298074 569131859 /nfs/dbraw/zinc/13/18/59/569131859.db2.gz VXEQNYAHKJLKLC-QFIPXVFZSA-N 0 0 425.960 4.525 50 10 biogenic IJCARN CCOc1ccc(C=C2SC(Nc3ccccc3Br)=NC2=O)cc1OC ZINC000002256372 569216948 /nfs/dbraw/zinc/21/69/48/569216948.db2.gz IIBBTDVHPPSXQA-BOPFTXTBSA-N 0 0 433.327 4.939 50 10 IJCARN COc1ccc([C@@H]2[C@@H](C(C)=O)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1 ZINC000002401081 569299514 /nfs/dbraw/zinc/29/95/14/569299514.db2.gz WUTWBAGRLZOVEL-JIMJEQGWSA-N 0 0 449.506 4.718 50 10 IJCARN COc1ccc(/C=C2\SC(=S)N(c3ccccc3Br)C2=O)c(OC)c1 ZINC000002422892 569302259 /nfs/dbraw/zinc/30/22/59/569302259.db2.gz PNNNPIVTVSDNNA-SXGWCWSVSA-N 0 0 436.352 4.872 50 10 IJCARN COc1cc([C@@H]2Oc3ccccc3[C@H]3CC(c4cc(C)ccc4O)=NN32)cc(OC)c1OC ZINC000020070881 569333422 /nfs/dbraw/zinc/33/34/22/569333422.db2.gz GTQLLNKHOIZCCS-IBVKSMDESA-N 0 0 446.503 4.969 50 10 IJCARN COc1ccc(OC)c([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4cc(C)ccc4O)=NN32)c1 ZINC000020071122 569333524 /nfs/dbraw/zinc/33/35/24/569333524.db2.gz WONHHMLATAJLGC-HFZDXXHNSA-N 0 0 446.503 4.969 50 10 IJCARN COc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4cc(OC)ccc4O)=NN32)c(OC)c1 ZINC000020071264 569333728 /nfs/dbraw/zinc/33/37/28/569333728.db2.gz MMSMGEBPDAHJHK-PXDATVDWSA-N 0 0 432.476 4.660 50 10 IJCARN CC1=CC2=NC(=O)/C(=C\c3ccc(OCCCOc4cc(C)ccc4C)cc3)C(=N)N2O1 ZINC000020236436 569357335 /nfs/dbraw/zinc/35/73/35/569357335.db2.gz YJAQNKOJNJZOKN-POLMPROESA-N 0 0 431.492 4.602 50 10 IJCARN CCOc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OCCSc1ccccc1 ZINC000020236412 569357388 /nfs/dbraw/zinc/35/73/88/569357388.db2.gz ACWSOWRPVHSGKU-ALBAOUQLSA-N 0 0 449.532 4.707 50 10 IJCARN COc1ccc(C(=O)N2CCn3cccc3[C@H]2c2ccc(N(C)C)cc2)cc1C(F)(F)F ZINC000096203752 569386348 /nfs/dbraw/zinc/38/63/48/569386348.db2.gz RHNWDHSUYCHNQD-JOCHJYFZSA-N 0 0 443.469 4.827 50 10 IJCARN Cc1ccc(C)n1-c1ccc(-c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)cc1 ZINC000096321982 569394282 /nfs/dbraw/zinc/39/42/82/569394282.db2.gz MQZUNSAWOWZWBJ-UHFFFAOYSA-N 0 0 448.548 4.596 50 10 IJCARN Cc1cc(C(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)c(C)n1-c1ccc(C)cc1 ZINC000002640727 569413644 /nfs/dbraw/zinc/41/36/44/569413644.db2.gz KVXRGESERNGNRZ-UHFFFAOYSA-N 0 0 439.441 4.958 50 10 IJCARN Cc1ccc([C@H]2Oc3ccccc3C3=Nc4ncnn4[C@@H](c4ccc(N(C)C)cc4)C32)cc1 ZINC000002915188 569425121 /nfs/dbraw/zinc/42/51/21/569425121.db2.gz BQZSUPHEWNVWTL-IZZNHLLZSA-N 0 0 435.531 4.865 50 10 IJCARN COc1ccc(N2CCN([C@@H](C(=O)Nc3cc(C)ccc3C)c3ccccc3)CC2)cc1 ZINC000057547798 569439531 /nfs/dbraw/zinc/43/95/31/569439531.db2.gz DKMIDVDXGLIMLA-AREMUKBSSA-N 0 0 429.564 4.814 50 10 IJCARN COc1ccc(/C=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)cc1OC ZINC000003107306 569440333 /nfs/dbraw/zinc/44/03/33/569440333.db2.gz QDIJQQJVRCCOAE-YBEGLDIGSA-N 0 0 436.352 4.872 50 10 IJCARN COc1cccc(C(=O)OCC(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)c1 ZINC000003283650 569443989 /nfs/dbraw/zinc/44/39/89/569443989.db2.gz XXIOYBBWIMBPIW-UHFFFAOYSA-N 0 0 429.419 4.744 50 10 IJCARN CCc1ccc2oc(C(=O)N(Cc3ccco3)Cc3ccc(N(C)C)cc3)cc(=O)c2c1 ZINC000008846294 569479075 /nfs/dbraw/zinc/47/90/75/569479075.db2.gz FBQGSKSNOWNOOF-UHFFFAOYSA-N 0 0 430.504 4.857 50 10 IJCARN COc1ccc(-c2coc3c(ccc([O-])c3C[N@H+](C)Cc3ccccc3)c2=O)cc1OC ZINC000008995932 569495711 /nfs/dbraw/zinc/49/57/11/569495711.db2.gz XLSOLTPRXVTQSU-UHFFFAOYSA-N 0 0 431.488 4.815 50 10 biogenic IJCARN CCC(CC)C1=NN2C(=NC(=O)/C(=C/c3ccc(N(C)C)c(Br)c3)C2=N)S1 ZINC000009293547 569520220 /nfs/dbraw/zinc/52/02/20/569520220.db2.gz JBWPQTOQXZZMKR-LHTBISBZSA-N 0 0 448.390 4.570 50 10 IJCARN CCOc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)c(Br)cc1O ZINC000009296292 569520441 /nfs/dbraw/zinc/52/04/41/569520441.db2.gz DIKQMVBTYKIXIY-CHHVJCJISA-N 0 0 440.340 4.548 50 10 IJCARN Cc1cc(/C=C2/C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)c(C)n1-c1ccc(C)c(C)c1 ZINC000041076298 569526401 /nfs/dbraw/zinc/52/64/01/569526401.db2.gz KJAHDRFWFOQJOH-HZTCEOFUSA-N 0 0 445.470 4.892 50 10 IJCARN CCOC(=O)C1=C(C)N(Cc2ccccc2Cl)C(=S)N[C@@H]1c1ccc(N(C)C)cc1 ZINC000009421026 569532698 /nfs/dbraw/zinc/53/26/98/569532698.db2.gz HOHQWDHMTGAYTR-OAQYLSRUSA-N 0 0 444.000 4.675 50 10 IJCARN Cc1cc(C(=O)CSc2nnc(-c3cccs3)o2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000009469462 569538807 /nfs/dbraw/zinc/53/88/07/569538807.db2.gz SBCPSROGHXWUAC-UHFFFAOYSA-N 0 0 439.518 4.909 50 10 IJCARN Cc1cc(C(=O)CSc2nnc(-c3ccoc3C)o2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000009724783 569563760 /nfs/dbraw/zinc/56/37/60/569563760.db2.gz LUJZWCIGXPNREC-UHFFFAOYSA-N 0 0 437.477 4.749 50 10 IJCARN CCN1C(=O)/C(=C/c2cc(Cl)c(OC(=O)c3cccs3)c(OC)c2)SC1=S ZINC000009805380 569568697 /nfs/dbraw/zinc/56/86/97/569568697.db2.gz ZUGFVBITSLETLG-ZROIWOOFSA-N 0 0 439.967 4.850 50 10 IJCARN COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)/C1=C\c1cc(C)n(-c2c(C)cccc2C)c1C ZINC000009845953 569570923 /nfs/dbraw/zinc/57/09/23/569570923.db2.gz ZAVWEAZMQWTXCW-MQXJPVLKSA-N 0 0 448.563 4.563 50 10 IJCARN CCOC(=O)N1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3cc(Cl)ccc3O)=NN12 ZINC000010214112 569579122 /nfs/dbraw/zinc/57/91/22/569579122.db2.gz WEQIJDFTHFENDK-LJQANCHMSA-N 0 0 441.915 4.538 50 10 IJCARN O=C1c2ccccc2N[C@@H](c2ccccc2O)N1c1ccc(I)cc1 ZINC000000671109 132229013 /nfs/dbraw/zinc/22/90/13/132229013.db2.gz RGSSVBWVDOGCEL-LJQANCHMSA-N 0 0 442.256 4.768 50 10 IJCARN CCC(=O)OCCNc1cc(N2C[C@H](C)C[C@@H](C)C2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000009641382 132324381 /nfs/dbraw/zinc/32/43/81/132324381.db2.gz RUCUEZBJAOBDPY-HZPDHXFCSA-N 0 0 447.535 4.887 50 10 IJCARN CCOc1cc(C=C2SC(NC3CCCC3)=NC2=O)cc(Br)c1OCC ZINC000016044726 520635159 /nfs/dbraw/zinc/63/51/59/520635159.db2.gz BVJRDEVPNJLDCF-WJDWOHSUSA-N 0 0 439.375 4.749 50 10 IJCARN CC1=CC2=NC(=O)/C(=C\c3ccc(OCCOc4ccc(C)cc4)c(Cl)c3)C(=N)N2O1 ZINC000020236781 520854406 /nfs/dbraw/zinc/85/44/06/520854406.db2.gz KQSFPKZDFYBGFU-GUOILJMFSA-N 0 0 437.883 4.557 50 10 IJCARN CCOc1ccc(N2C(=O)/C(=C/c3cccs3)C(=O)N(c3ccccc3)C2=S)cc1 ZINC000001063029 521034513 /nfs/dbraw/zinc/03/45/13/521034513.db2.gz LUDRUBJAQSVJNU-HMMYKYKNSA-N 0 0 434.542 4.895 50 10 IJCARN CCOc1cccc([C@H]2CC(c3ccc4c(c3)OCO4)=N[C@H](c3ccccc3F)N2)c1O ZINC000020764070 521425559 /nfs/dbraw/zinc/42/55/59/521425559.db2.gz LYSPWHIHUMCJFB-NLFFAJNJSA-N 0 0 434.467 4.881 50 10 IJCARN Cc1ccc(N2CC(=O)N(c3cccc(C)c3C)[C@@H](c3ccc(N(C)C)cc3)C2=O)cc1 ZINC000015413401 524934284 /nfs/dbraw/zinc/93/42/84/524934284.db2.gz YIGYIWBMHXNKHR-SANMLTNESA-N 0 0 427.548 4.799 50 10 IJCARN Cc1ccc(NC(=S)NNc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1Cl ZINC000012339777 525266315 /nfs/dbraw/zinc/26/63/15/525266315.db2.gz KSJVAYBCXSURMQ-UHFFFAOYSA-N 0 0 449.798 4.797 50 10 in-vitro IJCARN Cc1cc(C(=O)C(=O)Nc2nnc(-c3ccco3)s2)c(C)n1-c1ccccc1Cl ZINC000015673786 526198762 /nfs/dbraw/zinc/19/87/62/526198762.db2.gz GAGUDJSOTOMCFK-UHFFFAOYSA-N 0 0 426.885 4.680 50 10 IJCARN Cc1c([O-])c(C[NH+](C)C)cc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc12 ZINC000001162331 555662346 /nfs/dbraw/zinc/66/23/46/555662346.db2.gz FCRUIJAPVVTMHI-UHFFFAOYSA-N 0 0 443.425 4.740 50 10 IJCARN O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1cccc(O)c1 ZINC000001182798 555672482 /nfs/dbraw/zinc/67/24/82/555672482.db2.gz ZKDKIZCXJWQZDA-BOPFTXTBSA-N 0 0 432.954 4.666 50 10 IJCARN O=C1/C(=C/c2ccc(Br)c([N+](=O)[O-])c2)SC(=S)N1Cc1ccccc1 ZINC000001187660 555674951 /nfs/dbraw/zinc/67/49/51/555674951.db2.gz IYSMXLJBJZZJJI-DHDCSXOGSA-N 0 0 435.324 4.759 50 10 IJCARN COc1cccc(/C=C2/SC(=S)N(C)C2=O)c1OCCCOc1ccc(C)cc1C ZINC000002878463 555853594 /nfs/dbraw/zinc/85/35/94/555853594.db2.gz ZGOCTRUGMRWTFT-XSFVSMFZSA-N 0 0 443.590 4.991 50 10 IJCARN O=C(CN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1cccc(C(F)(F)F)c1 ZINC000002594796 556114428 /nfs/dbraw/zinc/11/44/28/556114428.db2.gz CVFRXVUUPONSOU-JYRVWZFOSA-N 0 0 428.482 4.607 50 10 IJCARN O=C(NN1C(=O)/C(=C/c2cccc(F)c2)SC1=S)c1ccc(Cl)cc1Cl ZINC000013714346 556286432 /nfs/dbraw/zinc/28/64/32/556286432.db2.gz IWDMNMCLGNRPCL-AUWJEWJLSA-N 0 0 427.309 4.679 50 10 IJCARN CC(=O)Oc1c(Br)cc(/C=C2\C=C(c3ccc(C)cc3)OC2=O)cc1[N+](=O)[O-] ZINC000013801055 556310580 /nfs/dbraw/zinc/31/05/80/556310580.db2.gz OBRARIPCPRHDCO-VIZOYTHASA-N 0 0 444.237 4.572 50 10 IJCARN O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000010646120 556337148 /nfs/dbraw/zinc/33/71/48/556337148.db2.gz HFDJOPXLDFENQV-UHFFFAOYSA-N 0 0 426.255 4.786 50 10 IJCARN CCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4cc(C)ccc4C)cc3)C2=N)S1 ZINC000013943165 556340729 /nfs/dbraw/zinc/34/07/29/556340729.db2.gz XGKHBWORTZGIBP-ZQFCNSAKSA-N 0 0 448.548 4.790 50 10 IJCARN COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)/C1=C\c1cc(C)n(-c2ccccc2)c1C ZINC000014010565 556354800 /nfs/dbraw/zinc/35/48/00/556354800.db2.gz QOOHRCMKUAGYPT-JLPGSUDCSA-N 0 0 426.516 4.967 50 10 IJCARN COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)/C1=C\c1cc(C)n(-c2cc(C)ccc2C)c1C ZINC000014010622 556354823 /nfs/dbraw/zinc/35/48/23/556354823.db2.gz LXJMTQWPXZPPAO-QPHMKDBKSA-N 0 0 448.563 4.563 50 10 IJCARN O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1nc2ccccc2s1 ZINC000011852874 556367729 /nfs/dbraw/zinc/36/77/29/556367729.db2.gz OCCZOTMJPWJRMV-GXDHUFHOSA-N 0 0 431.589 4.588 50 10 IJCARN Cc1ccc(CN(C)[C@H](C)C(=O)Nc2cc3c(cc2Cl)C(=O)c2ccccc2C3=O)cc1 ZINC000013062821 556451276 /nfs/dbraw/zinc/45/12/76/556451276.db2.gz PGURHVIJCBXRIM-MRXNPFEDSA-N 0 0 446.934 4.883 50 10 IJCARN CN(CC(=O)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O)[C@@H]1CCc2ccccc21 ZINC000029483371 556476372 /nfs/dbraw/zinc/47/63/72/556476372.db2.gz WSYWWSFXDGLZOX-HSZRJFAPSA-N 0 0 444.918 4.673 50 10 IJCARN CCOc1cc(/C=C2\SC(=S)N(CCOC)C2=O)ccc1OCc1cccc(F)c1 ZINC000015010751 556483231 /nfs/dbraw/zinc/48/32/31/556483231.db2.gz UHDTYORPAYNKAB-MOSHPQCFSA-N 0 0 447.553 4.651 50 10 IJCARN COc1ccc(-n2c(C)cc(C(=O)COC(=O)c3cc(C)nc4ccccc43)c2C)cc1 ZINC000013141898 556487200 /nfs/dbraw/zinc/48/72/00/556487200.db2.gz GIRXQHTWSGDWTM-UHFFFAOYSA-N 0 0 428.488 4.999 50 10 IJCARN COc1cccc(-n2cccc2/C=C2\C(=N)N3N=C(C4CCCCC4)SC3=NC2=O)c1 ZINC000032964474 556587242 /nfs/dbraw/zinc/58/72/42/556587242.db2.gz UZHBPPSUNRESTI-IJFTXDGJSA-N 0 0 433.537 4.685 50 10 IJCARN Cc1ccc(OCC(=O)N2CCN(c3ccc(OCc4ccccc4)cc3)CC2)cc1C ZINC000017097053 556661027 /nfs/dbraw/zinc/66/10/27/556661027.db2.gz PZDNPSCFQNZNRP-UHFFFAOYSA-N 0 0 430.548 4.610 50 10 IJCARN COc1ccc(N2CCN(C(=O)c3cc(-c4cccnc4)nc4ccc(C)cc43)CC2)cc1 ZINC000017102327 556666520 /nfs/dbraw/zinc/66/65/20/556666520.db2.gz BOIVAANKIUGVRH-UHFFFAOYSA-N 0 0 438.531 4.576 50 10 IJCARN Cc1cc(/C=C2/C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)c(C)n1-c1cccc(C)c1 ZINC000033871146 556686663 /nfs/dbraw/zinc/68/66/63/556686663.db2.gz JOZAKGMSHUHDHS-DTXXBIOTSA-N 0 0 431.443 4.584 50 10 IJCARN COc1ccc(/C=C2\C(=N)N3N=C(CCC4CCCCC4)SC3=NC2=O)cc1OC ZINC000033881964 556719866 /nfs/dbraw/zinc/71/98/66/556719866.db2.gz CRYSGVVGCKVGCV-PSZZWWBBSA-N 0 0 426.542 4.683 50 10 IJCARN CN(C)c1ccc(/C=C2\SC(=O)N(CNc3ccc(Br)cc3)C2=O)cc1 ZINC000033908983 556723395 /nfs/dbraw/zinc/72/33/95/556723395.db2.gz LKPYMIVNGOGLRX-BOPFTXTBSA-N 0 0 432.343 4.621 50 10 IJCARN COc1ccc(C(=O)OCC(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)cc1 ZINC000003285980 556808672 /nfs/dbraw/zinc/80/86/72/556808672.db2.gz KYFMTLJYOKNYPX-UHFFFAOYSA-N 0 0 429.419 4.744 50 10 IJCARN CCOC(=O)c1c(C)oc2c1c([C@H](c1cccnc1)N1CCOCC1)c(O)c1ccccc21 ZINC000023224621 557075050 /nfs/dbraw/zinc/07/50/50/557075050.db2.gz QEAFXEGZLCSZLA-QHCPKHFHSA-N 0 0 446.503 4.593 50 10 IJCARN O=C(C1=CN(c2ccc(Cl)cc2)c2cc(Cl)ccc2S1(=O)=O)N1CCCCC1 ZINC000048990206 557083575 /nfs/dbraw/zinc/08/35/75/557083575.db2.gz HUROBJXZKZQAKQ-UHFFFAOYSA-N 0 0 437.348 4.773 50 10 IJCARN CCN(CC)c1ccc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c(OC)c1 ZINC000000979843 557117786 /nfs/dbraw/zinc/11/77/86/557117786.db2.gz VCMXSDXEKZCKMM-UDWIEESQSA-N 0 0 441.509 4.686 50 10 IJCARN Cc1cc(/C=C2\NC(=O)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000033333218 557117922 /nfs/dbraw/zinc/11/79/22/557117922.db2.gz VAKVZBZFEDRNJB-OCKHKDLRSA-N 0 0 435.867 4.574 50 10 IJCARN CC1=NN(c2cccc(Cl)c2)C(=O)C1=CNc1cccc2c(O)c3ccccc3c(O)c12 ZINC000101125280 557261193 /nfs/dbraw/zinc/26/11/93/557261193.db2.gz BCIIGVGKEFMADL-QDRDOIMASA-N 0 0 443.890 4.796 50 10 IJCARN CC1=NN(c2ccc(Cl)cc2)C(=O)C1=CNc1ccccc1I ZINC000101141681 557262072 /nfs/dbraw/zinc/26/20/72/557262072.db2.gz UIOBDWGEIRAPIU-GXDHUFHOSA-N 0 0 437.668 4.663 50 10 IJCARN COc1cc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)c(Br)cc1O ZINC000001107618 568659334 /nfs/dbraw/zinc/65/93/34/568659334.db2.gz FUTOLUKHLHRVNB-OVCLIPMQSA-N 0 0 428.373 4.697 50 10 IJCARN O=C1/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)SC(=S)N1CCc1ccccc1 ZINC000001167780 568664885 /nfs/dbraw/zinc/66/48/85/568664885.db2.gz VDCPHYHNJOHNIC-HKWRFOASSA-N 0 0 435.530 4.829 50 10 IJCARN COc1ccc(C(=O)c2coc3ccc(O)c(CN4CCO[C@@H](c5ccccc5)C4)c23)cc1 ZINC000218477915 568758784 /nfs/dbraw/zinc/75/87/84/568758784.db2.gz INVCXROTAOKOJH-RUZDIDTESA-N 0 0 443.499 4.952 50 10 IJCARN CCCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C(F)(F)F)oc2c(C[NH+](C)C)c1[O-] ZINC000001244139 568774741 /nfs/dbraw/zinc/77/47/41/568774741.db2.gz CDILAJWKTPHBAE-UHFFFAOYSA-N 0 0 449.425 4.927 50 10 IJCARN CCCCN1C(=O)/C(=C/C=C2\Sc3ccc(Cl)cc3N2CCO)SC1=S ZINC000034703081 568896192 /nfs/dbraw/zinc/89/61/92/568896192.db2.gz GXJGDBUMSLUWNF-JYNHMFOOSA-N 0 0 427.016 4.630 50 10 IJCARN O=C(c1cccc2c1N[C@H](c1ccc(Br)cc1)[C@H]1CC=C[C@@H]21)N1CCOCC1 ZINC000101789138 568936734 /nfs/dbraw/zinc/93/67/34/568936734.db2.gz PQWMZFKKGXLRIV-LVCYWYKZSA-N 0 0 439.353 4.748 50 10 biogenic IJCARN N=C1/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)N=C2SC(c3ccccc3)=NN21 ZINC000007018028 569118472 /nfs/dbraw/zinc/11/84/72/569118472.db2.gz GILAWEGZRHETSF-ZTHFNACSSA-N 0 0 443.444 4.522 50 10 IJCARN COc1cc(Br)c(NC(=O)c2cc(C)n(-c3ccccn3)c2C)cc1OC ZINC000071823498 569154787 /nfs/dbraw/zinc/15/47/87/569154787.db2.gz ZQIITFKXISNCGB-UHFFFAOYSA-N 0 0 430.302 4.521 50 10 IJCARN Cc1c2ccc3c(c2oc(=O)c1Cc1ccccc1)CN(c1ccc2c(c1)OCCO2)CO3 ZINC000002123668 569183645 /nfs/dbraw/zinc/18/36/45/569183645.db2.gz MDDVMMQFFJWPGM-UHFFFAOYSA-N 0 0 441.483 4.820 50 10 biogenic IJCARN O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)SC(=S)N1C[C@H]1CCCO1 ZINC000002533126 569185761 /nfs/dbraw/zinc/18/57/61/569185761.db2.gz RCZRGXKCCQVRPR-PLDFPGSMSA-N 0 0 447.585 4.920 50 10 IJCARN COc1cc(/C=C2\N=C(c3ccccc3)N(c3ccc(C)cc3)C2=O)cc(OC)c1OC ZINC000027521681 569218205 /nfs/dbraw/zinc/21/82/05/569218205.db2.gz QFMYAVBLEWPGRG-STZFKDTASA-N 0 0 428.488 4.855 50 10 IJCARN Cc1cc(C(=O)COC(=O)c2ccc(OC(C)C)cc2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000013141958 569311821 /nfs/dbraw/zinc/31/18/21/569311821.db2.gz KMLIVDSRSPJUFG-UHFFFAOYSA-N 0 0 435.476 4.650 50 10 IJCARN CCOc1ccc(-n2c(C)cc(/C=C3/NC(=O)N(Cc4ccccc4F)C3=O)c2C)cc1 ZINC000020036316 569332774 /nfs/dbraw/zinc/33/27/74/569332774.db2.gz WZHJILDHHWPWKS-OEAKJJBVSA-N 0 0 433.483 4.725 50 10 IJCARN COc1cc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4O)=NN32)cc(OC)c1OC ZINC000020070628 569333377 /nfs/dbraw/zinc/33/33/77/569333377.db2.gz UGYATWFQJGRTEH-DFBJGRDBSA-N 0 0 432.476 4.660 50 10 IJCARN COc1ccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4cc(OC)ccc4O)=NN32)cc1 ZINC000020071320 569333689 /nfs/dbraw/zinc/33/36/89/569333689.db2.gz SFCZNIANLAOCEM-OFVILXPXSA-N 0 0 432.476 4.660 50 10 IJCARN N=C1/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)N=C2SC(c3ccccc3)=NN21 ZINC000002977578 569433595 /nfs/dbraw/zinc/43/35/95/569433595.db2.gz VZKGYRLPAYRLIN-OMLAYDHKSA-N 0 0 443.444 4.522 50 10 IJCARN CCN(CC)c1ccc(/C=C2\SC(=S)N(CCc3ccc(OC)cc3)C2=O)cc1 ZINC000003627572 569455175 /nfs/dbraw/zinc/45/51/75/569455175.db2.gz NUVNVFJFPNFBMF-PGMHBOJBSA-N 0 0 426.607 4.985 50 10 IJCARN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(O)c(-c3c(O)ccc4ccccc43)c2)c1 ZINC000008765757 569474775 /nfs/dbraw/zinc/47/47/75/569474775.db2.gz AQXLBLUOMOKDDC-UHFFFAOYSA-N 0 0 436.445 4.627 50 10 IJCARN O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)NC12CC3CC(CC(C3)C1)C2 ZINC000008873350 569481002 /nfs/dbraw/zinc/48/10/02/569481002.db2.gz HXKIUMXBDMBWMG-ZDLGFXPLSA-N 0 0 446.663 4.815 50 10 IJCARN CCCC1=NN2C(=NC(=O)/C(=C\c3ccccc3OCCOc3ccc(C)cc3)C2=N)S1 ZINC000008916048 569485684 /nfs/dbraw/zinc/48/56/84/569485684.db2.gz LPJDDBGMZXMJDQ-RUYQORCYSA-N 0 0 448.548 4.872 50 10 IJCARN C[C@H]1C[C@H](C)C[NH+](Cc2c([O-])ccc3c(-c4cc5ccccc5oc4=O)cc(=O)oc32)C1 ZINC000008968959 569491945 /nfs/dbraw/zinc/49/19/45/569491945.db2.gz CGYBCGQMQSDUJC-HOTGVXAUSA-N 0 0 431.488 4.750 50 10 biogenic IJCARN COc1cc(C=C2SC(=S)NC2=O)cc(Cl)c1OCCOc1cccc(C)c1 ZINC000008983579 569494625 /nfs/dbraw/zinc/49/46/25/569494625.db2.gz ZMSRZQZKXJRWSK-BOPFTXTBSA-N 0 0 435.954 4.604 50 10 IJCARN COc1ccc([C@H]2[C@H](C(C)=O)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1 ZINC000009191976 569510714 /nfs/dbraw/zinc/51/07/14/569510714.db2.gz WUTWBAGRLZOVEL-GSDHBNRESA-N 0 0 449.506 4.718 50 10 IJCARN Cc1cc(/C=C2\C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)c(C)n1-c1cc(C)ccc1C ZINC000009193065 569510826 /nfs/dbraw/zinc/51/08/26/569510826.db2.gz WVNBQAKIOSOSAJ-DEQORODZSA-N 0 0 445.470 4.892 50 10 IJCARN CCOC(=O)CC1(NC(=O)NCc2cc(C)n(-c3ccc(F)cc3)c2C)CCCCC1 ZINC000009228729 569513683 /nfs/dbraw/zinc/51/36/83/569513683.db2.gz FGZFXWONQLDTRH-UHFFFAOYSA-N 0 0 429.536 4.689 50 10 IJCARN CCOc1ccccc1-n1c(C)cc(/C=C2\C(=N)N3N=C(C(C)C)SC3=NC2=O)c1C ZINC000009281520 569518616 /nfs/dbraw/zinc/51/86/16/569518616.db2.gz NGCLGKMKNVYXIY-CYPXAJCBSA-N 0 0 435.553 4.768 50 10 IJCARN CCC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4ccc(F)c(Cl)c4)c3C)C2=N)S1 ZINC000009293191 569520181 /nfs/dbraw/zinc/52/01/81/569520181.db2.gz REAOAOGGXAAPOW-LANNQIRMSA-N 0 0 429.908 4.916 50 10 IJCARN O=C(CN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)N1CCCC[C@H]1c1cccnc1 ZINC000009348789 569524550 /nfs/dbraw/zinc/52/45/50/569524550.db2.gz MTBVXVAMYRQPPU-HNPVLQOUSA-N 0 0 449.601 4.593 50 10 biogenic IJCARN COc1ccc(CCC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)cc1 ZINC000009526955 569544537 /nfs/dbraw/zinc/54/45/37/569544537.db2.gz LTOUVZDGAPGVDH-MHZLTWQESA-N 0 0 443.591 4.614 50 10 IJCARN COc1ccc(CCC(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)cc1 ZINC000009526954 569544539 /nfs/dbraw/zinc/54/45/39/569544539.db2.gz LTOUVZDGAPGVDH-HHHXNRCGSA-N 0 0 443.591 4.614 50 10 IJCARN COc1ccc(Cl)cc1C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCc2ccccc21 ZINC000009526956 569544543 /nfs/dbraw/zinc/54/45/43/569544543.db2.gz XUWNSCOIFCRZBP-XMMPIXPASA-N 0 0 449.982 4.948 50 10 IJCARN CCN1C(=O)/C(=C/c2cn(CCOc3cccc(OC)c3)c3ccccc23)SC1=S ZINC000009553603 569546746 /nfs/dbraw/zinc/54/67/46/569546746.db2.gz MVJARMHCRSPOKZ-BKUYFWCQSA-N 0 0 438.574 4.950 50 10 IJCARN COc1ccc(-n2c(C)cc(C(=O)COC(=O)CCC(=O)c3cccs3)c2C)cc1 ZINC000009665437 569557609 /nfs/dbraw/zinc/55/76/09/569557609.db2.gz NZXGAXAZLDPCHB-UHFFFAOYSA-N 0 0 425.506 4.553 50 10 IJCARN CC(=O)NC1=NC(=O)/C(=C\c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)S1 ZINC000009763179 569566575 /nfs/dbraw/zinc/56/65/75/569566575.db2.gz CUTSQKRRVNLZKW-LZYBPNLTSA-N 0 0 439.295 4.818 50 10 IJCARN CC(=O)NC1=NC(=O)/C(=C\c2cc(Cl)c(OCc3ccc(C)cc3)c(Cl)c2)S1 ZINC000009763090 569566584 /nfs/dbraw/zinc/56/65/84/569566584.db2.gz SSBFRCIXLMWLNY-RQZCQDPDSA-N 0 0 435.332 4.987 50 10 IJCARN Cc1cc(C(=O)CSc2nnc([C@@H]3COc4ccccc4O3)o2)c(C)n1-c1ccccc1 ZINC000009836086 569570730 /nfs/dbraw/zinc/57/07/30/569570730.db2.gz LZXWLZAWSROZJH-QFIPXVFZSA-N 0 0 447.516 4.965 50 10 IJCARN Cc1cc(C(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c(C)n1-c1ccccc1 ZINC000010191768 569578918 /nfs/dbraw/zinc/57/89/18/569578918.db2.gz YTIMUBVLVBKAQB-UHFFFAOYSA-N 0 0 442.519 4.692 50 10 IJCARN Cc1cc(C(=O)Cn2ncc(Cl)c(Cl)c2=O)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000010211854 569579001 /nfs/dbraw/zinc/57/90/01/569579001.db2.gz UKKHLRQEIIAMCF-UHFFFAOYSA-N 0 0 444.240 4.859 50 10 IJCARN Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)N(C)Cc2ccc(N3CCCCC3)cc2)c1 ZINC000010962920 132225374 /nfs/dbraw/zinc/22/53/74/132225374.db2.gz VTAVXOWJQYIOHZ-UHFFFAOYSA-N 0 0 449.624 4.955 50 10 IJCARN O=C1c2ccccc2N[C@H](c2ccccc2O)N1c1ccc(I)cc1 ZINC000000671107 132229039 /nfs/dbraw/zinc/22/90/39/132229039.db2.gz RGSSVBWVDOGCEL-IBGZPJMESA-N 0 0 442.256 4.768 50 10 IJCARN CCCCOc1ccccc1/C=C1/SC(N2CCN(c3ccccc3C)CC2)=NC1=O ZINC000002311065 132251825 /nfs/dbraw/zinc/25/18/25/132251825.db2.gz GMGNRZUOEVFOGE-PTGBLXJZSA-N 0 0 435.593 4.966 50 10 IJCARN Cc1cccc(N2CC(=O)N(c3ccccc3F)[C@H](c3ccc(N(C)C)cc3)C2=O)c1C ZINC000009130147 132305769 /nfs/dbraw/zinc/30/57/69/132305769.db2.gz JXRZQHFAOLMWSH-RUZDIDTESA-N 0 0 431.511 4.630 50 10 IJCARN CC(=C\c1ccccc1)/C=C1\SC(=S)N(CCCC(=O)Nc2nccs2)C1=O ZINC000012342800 519351275 /nfs/dbraw/zinc/35/12/75/519351275.db2.gz LADVBHYUTGYQCV-QLKCLSONSA-N 0 0 429.592 4.710 50 10 IJCARN CCCC1=NN2C(=NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)OCC)cc4)o3)C2=N)S1 ZINC000033332232 519894727 /nfs/dbraw/zinc/89/47/27/519894727.db2.gz RPAAAWXDFODICB-ONNBZHDSSA-N 0 0 436.493 4.543 50 10 IJCARN CCOc1cc(/C=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)ccc1OC ZINC000012411529 520629300 /nfs/dbraw/zinc/62/93/00/520629300.db2.gz HESPMUWNVZIAII-QNGOZBTKSA-N 0 0 443.459 4.837 50 10 IJCARN CCCCn1c(C)c(C(=O)OCC)c2c1cc(Br)c([O-])c2C[NH+]1CCCC1 ZINC000012411002 521359684 /nfs/dbraw/zinc/35/96/84/521359684.db2.gz SSQCSLXWPZJWTQ-UHFFFAOYSA-N 0 0 437.378 4.990 50 10 IJCARN COc1cc(C=C2SC(=S)NC2=O)cc(Cl)c1OCCOc1ccc(C)cc1C ZINC000022228848 521976000 /nfs/dbraw/zinc/97/60/00/521976000.db2.gz SQGWCUQHEXMDJU-WQRHYEAKSA-N 0 0 449.981 4.912 50 10 IJCARN CCc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3cccc(O)c3)C2=O)cc1 ZINC000022228774 523873103 /nfs/dbraw/zinc/87/31/03/523873103.db2.gz YDXMSQHVOYUYNR-CPNJWEJPSA-N 0 0 426.563 4.575 50 10 IJCARN Cc1ccc(C)n1-c1ccc(Cl)c(C(=O)NC[C@H](c2cccs2)N2CCOCC2)c1 ZINC000012528337 524218880 /nfs/dbraw/zinc/21/88/80/524218880.db2.gz DCHJMGYBWWHWAP-OAQYLSRUSA-N 0 0 444.000 4.612 50 10 IJCARN Cc1nnc(SCC(=O)NCc2c(C)c(Cl)cc(C(C)C)c2O)n1-c1ccccc1 ZINC000012372374 526379510 /nfs/dbraw/zinc/37/95/10/526379510.db2.gz URMMPXGEVBYRON-UHFFFAOYSA-N 0 0 444.988 4.775 50 10 IJCARN O=C(Nc1cccc(Cl)c1Cl)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O ZINC000012377239 527346125 /nfs/dbraw/zinc/34/61/25/527346125.db2.gz WSXBDDOXPPWNHB-UHFFFAOYSA-N 0 0 441.226 4.929 50 10 IJCARN COc1cccc(NC(=O)CCCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)c1 ZINC000001179589 555671177 /nfs/dbraw/zinc/67/11/77/555671177.db2.gz AWYIYAAVBPCJDG-PDGQHHTCSA-N 0 0 446.981 4.969 50 10 IJCARN CC(=O)c1ccc(NC(=O)CCN2C(=O)C(=Cc3ccccc3Cl)SC2=S)cc1 ZINC000001181341 555671986 /nfs/dbraw/zinc/67/19/86/555671986.db2.gz NJWGNQOTQZYZGW-PDGQHHTCSA-N 0 0 444.965 4.773 50 10 IJCARN CCOC(=O)COc1ccccc1/C=C1/C(=O)N(c2nc(-c3ccccc3)cs2)N=C1C ZINC000001411430 555694387 /nfs/dbraw/zinc/69/43/87/555694387.db2.gz FMBKMEJOXGNGJX-CPNJWEJPSA-N 0 0 447.516 4.558 50 10 IJCARN Cc1cccc(OCCCOc2ccc([N+](=O)[O-])cc2/C=C2/SC(=S)N(C)C2=O)c1 ZINC000002844027 555836699 /nfs/dbraw/zinc/83/66/99/555836699.db2.gz AFPFXSXLNQOUKR-CPNJWEJPSA-N 0 0 444.534 4.582 50 10 IJCARN COc1cccc(OCCCOc2ccc(Cl)cc2C=C2SC(=S)NC2=O)c1 ZINC000002882418 555856331 /nfs/dbraw/zinc/85/63/31/555856331.db2.gz WUHBHSKCZHJIJY-WOJGMQOQSA-N 0 0 435.954 4.685 50 10 IJCARN Cc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(N(C)C)cc1 ZINC000002975725 555870067 /nfs/dbraw/zinc/87/00/67/555870067.db2.gz LTVUJUOXZLRZOB-UCQKPKSFSA-N 0 0 448.954 4.906 50 10 IJCARN COc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OCCOc1ccccc1Cl ZINC000002977688 555870256 /nfs/dbraw/zinc/87/02/56/555870256.db2.gz AXTZMFSFBTWCGU-PDGQHHTCSA-N 0 0 435.954 4.637 50 10 IJCARN O=C1/C(=C\c2cc3c(cc2Br)OCO3)SC(=S)N1Cc1ccccc1 ZINC000004511031 555998664 /nfs/dbraw/zinc/99/86/64/555998664.db2.gz GMDJNRHUAYGPNT-FRKPEAEDSA-N 0 0 434.336 4.579 50 10 IJCARN CCN(CC)c1ccc(/C=C2/SC(=S)N(CNc3ccccc3OC)C2=O)cc1 ZINC000008426828 556169345 /nfs/dbraw/zinc/16/93/45/556169345.db2.gz HDWHDIDYNKRLMW-XSFVSMFZSA-N 0 0 427.595 4.812 50 10 IJCARN CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C/c1ccc(-c2ccc3c(c2)C(=O)N(C)C3=O)o1 ZINC000008438077 556174321 /nfs/dbraw/zinc/17/43/21/556174321.db2.gz QRGKWPIRRACORI-FYJGNVAPSA-N 0 0 439.471 4.595 50 10 IJCARN COc1cc(N2CCCC2)c(OC)cc1/C=C1\SC(=O)N(Cc2ccc(C)cc2)C1=O ZINC000008451753 556182508 /nfs/dbraw/zinc/18/25/08/556182508.db2.gz FBLSEBQUAFWDLM-XKZIYDEJSA-N 0 0 438.549 4.849 50 10 IJCARN Cc1ccccc1OCCOc1ccc(/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)cc1 ZINC000008452945 556183379 /nfs/dbraw/zinc/18/33/79/556183379.db2.gz SQRDUYLBUVTAIU-VHARHKTESA-N 0 0 448.548 4.728 50 10 IJCARN Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccc3[N+](=O)[O-])C2=O)cc1 ZINC000008714024 556201348 /nfs/dbraw/zinc/20/13/48/556201348.db2.gz QGCWDBKKBREGMC-AQTBWJFISA-N 0 0 441.534 4.523 50 10 IJCARN COC(=O)c1ccc(N2C(=O)/C(=C\c3cccc(Br)c3)SC2=S)cc1 ZINC000009319927 556280771 /nfs/dbraw/zinc/28/07/71/556280771.db2.gz LGMJVRBRPUZKOS-XNTDXEJSSA-N 0 0 434.336 4.642 50 10 IJCARN Cc1cc(C)cc(Oc2c(C)oc3c(ccc([O-])c3C[N@@H+](C)C3CCN(C)CC3)c2=O)c1 ZINC000009970913 556319277 /nfs/dbraw/zinc/31/92/77/556319277.db2.gz RYSMRDXTZKSFEY-UHFFFAOYSA-N 0 0 436.552 4.742 50 10 IJCARN COc1ccc(Cl)cc1/C=C1/C(=N)N2N=C(SCc3ccccc3)SC2=NC1=O ZINC000013940493 556337959 /nfs/dbraw/zinc/33/79/59/556337959.db2.gz SECBAODWXGQCJW-QNPDVEALSA-N 0 0 442.953 4.859 50 10 IJCARN COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)/C1=C\c1cc(C)n(-c2cc(C)cc(C)c2)c1C ZINC000014009579 556354372 /nfs/dbraw/zinc/35/43/72/556354372.db2.gz BRXMBGITQONWKG-UGZUYNBGSA-N 0 0 448.563 4.563 50 10 IJCARN N=C1/C(=C\c2cccn2-c2cccc(F)c2)C(=O)N=C2SC(Cc3cccs3)=NN21 ZINC000032964353 556587099 /nfs/dbraw/zinc/58/70/99/556587099.db2.gz BBDUANHVWWVVKI-AMWUQPRHSA-N 0 0 435.509 4.540 50 10 IJCARN CCCOc1ccccc1/C=C1\SC(=S)N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000016713510 556630458 /nfs/dbraw/zinc/63/04/58/556630458.db2.gz VXZVFVAPWRCTNE-QNGOZBTKSA-N 0 0 443.590 4.937 50 10 IJCARN Cc1cc(C(=O)CSc2nnc(CC3CCCC3)[nH]2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000011885556 556668662 /nfs/dbraw/zinc/66/86/62/556668662.db2.gz HSVSUDUFQPHCQV-UHFFFAOYSA-N 0 0 438.553 4.649 50 10 IJCARN Cc1ccc2c(COC(=O)c3cccc4c3C(=O)c3ccccc3C4=O)cc(=O)oc2c1C ZINC000010877510 557060097 /nfs/dbraw/zinc/06/00/97/557060097.db2.gz SNROKNLFFIYLAC-UHFFFAOYSA-N 0 0 438.435 4.542 50 10 IJCARN O=C(NCc1ccc(N2CCCCC2)cc1)c1ccc(-c2nccnc2N2CCCC2)cc1 ZINC000033313087 557098279 /nfs/dbraw/zinc/09/82/79/557098279.db2.gz MBUZCNDXRYLWQU-UHFFFAOYSA-N 0 0 441.579 4.664 50 10 IJCARN COc1ccc2c3c(n(Cc4cccc5[nH]ccc54)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604404125 557247036 /nfs/dbraw/zinc/24/70/36/557247036.db2.gz CREWFZVMZJORJF-UHFFFAOYSA-N 0 0 436.467 4.760 50 10 biogenic IJCARN CC1=NN(c2cccc(Cl)c2)C(=O)C1=CNc1cccc2c(O)c3ccccc3c(O)c12 ZINC000101125290 557261375 /nfs/dbraw/zinc/26/13/75/557261375.db2.gz BCIIGVGKEFMADL-POBWEVHBSA-N 0 0 443.890 4.796 50 10 IJCARN CC1=NN(c2ccc(C)c(Cl)c2)C(=O)/C1=C/c1ccc(-c2ccc3c(c2)C(=O)NC3=O)o1 ZINC000016183670 557470635 /nfs/dbraw/zinc/47/06/35/557470635.db2.gz HKUNLARQBVZYLX-WOJGMQOQSA-N 0 0 445.862 4.598 50 10 IJCARN Cc1ccc(Cl)cc1N1CCN(C2(c3ccccc3)C(=O)c3ccccc3C2=O)CC1 ZINC000020178018 563023913 /nfs/dbraw/zinc/02/39/13/563023913.db2.gz AUGXNPOQILUORR-UHFFFAOYSA-N 0 0 430.935 4.745 50 10 aggregator IJCARN O=C1OC(c2ccccc2)OC(=O)C1=Cc1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000001185177 568736182 /nfs/dbraw/zinc/73/61/82/568736182.db2.gz WFHRIOPOZXPDDI-UHFFFAOYSA-N 0 0 425.780 4.690 50 10 IJCARN O=C1OC(c2ccccc2)OC(=O)C1=Cc1ccc(-c2cccc(Br)c2)o1 ZINC000001185275 568736204 /nfs/dbraw/zinc/73/62/04/568736204.db2.gz PFYWRDMNWMLGTL-UHFFFAOYSA-N 0 0 425.234 4.891 50 10 IJCARN Cc1cc(C(=O)NC2(c3noc(C)n3)CCCC2)c(C)n1-c1ccccc1Br ZINC000084081322 568791759 /nfs/dbraw/zinc/79/17/59/568791759.db2.gz SNRFPPSVYGDTFT-UHFFFAOYSA-N 0 0 443.345 4.747 50 10 IJCARN CCCCCN1C(=O)/C(=C2\c3cc(Br)ccc3N(CC)C2=O)SC1=S ZINC000016805413 568793173 /nfs/dbraw/zinc/79/31/73/568793173.db2.gz CODMQALNUOOLQA-PFONDFGASA-N 0 0 439.400 4.577 50 10 IJCARN CCOc1ccccc1N1C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)SC1=S ZINC000001789708 568907858 /nfs/dbraw/zinc/90/78/58/568907858.db2.gz SHKLQTUEBDJYNB-PDGQHHTCSA-N 0 0 431.535 4.517 50 10 IJCARN O=C(CCCCCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1cccc(O)c1 ZINC000001805115 568908641 /nfs/dbraw/zinc/90/86/41/568908641.db2.gz JHNSPJRUHFAWIW-LGMDPLHJSA-N 0 0 432.592 4.854 50 10 IJCARN O=C(NCc1ccc(N2CCOCC2)cc1C(F)(F)F)N1CCC[C@@]2(CC=CCC2)C1 ZINC000170626917 569148752 /nfs/dbraw/zinc/14/87/52/569148752.db2.gz CLMIYGMIMRQVER-QFIPXVFZSA-N 0 0 437.506 4.574 50 10 IJCARN COc1ccc(C(=O)COC(=O)c2sc3nc(-c4ccccc4)c(C)cc3c2N)cc1 ZINC000013575491 569155901 /nfs/dbraw/zinc/15/59/01/569155901.db2.gz LJUMMKPAXWTMKO-UHFFFAOYSA-N 0 0 432.501 4.902 50 10 IJCARN COc1ccc(-c2cc(=O)oc3c2ccc2c3CN(c3ccc4c(c3)OCO4)CO2)cc1 ZINC000002115723 569182431 /nfs/dbraw/zinc/18/24/31/569182431.db2.gz YNABFIBAVJKFMA-UHFFFAOYSA-N 0 0 429.428 4.554 50 10 biogenic IJCARN Cc1c([O-])c(C[N@H+]2CCC[C@H](C)C2)cc2c(-c3cc4ccccc4oc3=O)cc(=O)oc12 ZINC000002158796 569187702 /nfs/dbraw/zinc/18/77/02/569187702.db2.gz BKKAOFOFKUVIMN-HNNXBMFYSA-N 0 0 431.488 4.812 50 10 biogenic IJCARN CCOC(=O)c1ccc(Oc2c(C)oc3c(ccc([O-])c3C[NH+](CC)CC)c2=O)cc1 ZINC000019924478 569332047 /nfs/dbraw/zinc/33/20/47/569332047.db2.gz ORNWTPNFDAVHJW-UHFFFAOYSA-N 0 0 425.481 4.618 50 10 biogenic IJCARN COc1ccc(OC)c([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4cc(C)ccc4O)=NN32)c1 ZINC000020071128 569333522 /nfs/dbraw/zinc/33/35/22/569333522.db2.gz WONHHMLATAJLGC-QFQXNSOFSA-N 0 0 446.503 4.969 50 10 IJCARN COc1ccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4cc(C)ccc4O)=NN32)cc1O ZINC000020071131 569333581 /nfs/dbraw/zinc/33/35/81/569333581.db2.gz TXMIUOZIVKWGQE-DFBJGRDBSA-N 0 0 432.476 4.666 50 10 IJCARN C[C@@H](c1ccccc1)N(Cc1ccccc1O)C(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1 ZINC000095465439 569370638 /nfs/dbraw/zinc/37/06/38/569370638.db2.gz BDZDXPYMYBSZBE-SFHVURJKSA-N 0 0 442.475 4.890 50 10 IJCARN COc1ccc(C2=NN(C(=O)c3cccs3)[C@@H](c3ccc(N(C)C)cc3)C2)c(OC)c1 ZINC000095945160 569375742 /nfs/dbraw/zinc/37/57/42/569375742.db2.gz NKXSRRHJIFTBPR-OAQYLSRUSA-N 0 0 435.549 4.823 50 10 IJCARN COc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OCCSCc1cccc(F)c1 ZINC000096191233 569386227 /nfs/dbraw/zinc/38/62/27/569386227.db2.gz WZQPEOACBVGRND-XDHOZWIPSA-N 0 0 449.594 4.978 50 10 IJCARN CCOC(=O)Cc1csc(SCC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)n1 ZINC000002647577 569414433 /nfs/dbraw/zinc/41/44/33/569414433.db2.gz RFGIHTHQNWHWOT-UHFFFAOYSA-N 0 0 432.542 4.770 50 10 IJCARN Cc1cc(C(=O)COC(=O)c2ccccc2O)c(C)n1-c1ccc(Br)cc1 ZINC000003291784 569444473 /nfs/dbraw/zinc/44/44/73/569444473.db2.gz OEZQKVXKQJQPSR-UHFFFAOYSA-N 0 0 428.282 4.602 50 10 IJCARN Cc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cc2Cl)c(C)n1-c1ccccn1 ZINC000030675736 569446146 /nfs/dbraw/zinc/44/61/46/569446146.db2.gz QBWQROKYCXGQBX-AWEZNQCLSA-N 0 0 432.307 4.980 50 10 IJCARN CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc(C)n(-c2ccccc2F)c1C ZINC000031348925 569456109 /nfs/dbraw/zinc/45/61/09/569456109.db2.gz ISFDXYVDYGBTCL-UHFFFAOYSA-N 0 0 429.442 4.612 50 10 IJCARN COC(=O)c1cccc2c1N[C@@H](c1cc3c(cc1Br)OCO3)[C@H]1CC=C[C@@H]21 ZINC000004172101 569460651 /nfs/dbraw/zinc/46/06/51/569460651.db2.gz YOIPCGLGFSOBCT-HGFQGUBDSA-N 0 0 428.282 4.791 50 10 IJCARN COc1cccc(/C=C2\SC(=S)N(c3ccccc3Br)C2=O)c1OC ZINC000008828414 569477853 /nfs/dbraw/zinc/47/78/53/569477853.db2.gz MJUIPTSRAGNMJR-GDNBJRDFSA-N 0 0 436.352 4.872 50 10 IJCARN COc1cccc([C@H]2[C@H](C(C)=O)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1 ZINC000008917742 569486085 /nfs/dbraw/zinc/48/60/85/569486085.db2.gz COPJNOMWULXACR-GSDHBNRESA-N 0 0 449.506 4.718 50 10 biogenic IJCARN O=C(CN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1cccc(C(F)(F)F)c1 ZINC000008951596 569489860 /nfs/dbraw/zinc/48/98/60/569489860.db2.gz CVFRXVUUPONSOU-MDWZMJQESA-N 0 0 428.482 4.607 50 10 IJCARN CCOC(=O)[C@H]1[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N12 ZINC000009161424 569508751 /nfs/dbraw/zinc/50/87/51/569508751.db2.gz YTOHPGCXHHIYOW-CCDWMCETSA-N 0 0 449.506 4.683 50 10 IJCARN CCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4ccc(C)c(C)c4)cc3)C2=N)S1 ZINC000009233479 569513845 /nfs/dbraw/zinc/51/38/45/569513845.db2.gz YIIWVODJQPEAAN-FTNSYOLJSA-N 0 0 448.548 4.790 50 10 IJCARN CC(C)C1=NN2C(=NC(=O)/C(=C\c3cn(Cc4ccccc4)c4ccccc34)C2=N)S1 ZINC000009233878 569513937 /nfs/dbraw/zinc/51/39/37/569513937.db2.gz MRBYOSMFDDDDPZ-OSZNWEDFSA-N 0 0 427.533 4.965 50 10 IJCARN Cc1cc(/C=C2\C(=N)N3N=C(c4ccccc4)SC3=NC2=O)c(C)n1-c1cccc(F)c1 ZINC000009293697 569520268 /nfs/dbraw/zinc/52/02/68/569520268.db2.gz BZZMGCIJWBFZET-XVIKKCDJSA-N 0 0 443.507 4.901 50 10 IJCARN CCOc1ccc(N(C)[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1 ZINC000009409380 569530993 /nfs/dbraw/zinc/53/09/93/569530993.db2.gz YUCTZZPLEIUEDM-HSZRJFAPSA-N 0 0 444.984 4.895 50 10 IJCARN CCOC(=O)C1=C(C)N(Cc2ccccc2Cl)C(=S)N[C@H]1c1ccc(N(C)C)cc1 ZINC000009421027 569532724 /nfs/dbraw/zinc/53/27/24/569532724.db2.gz HOHQWDHMTGAYTR-NRFANRHFSA-N 0 0 444.000 4.675 50 10 IJCARN COc1ccc(C2(Nc3ccc(Br)cc3F)C(=O)c3ccccc3C2=O)cc1 ZINC000009606195 569551975 /nfs/dbraw/zinc/55/19/75/569551975.db2.gz WRDOWRBMAOVZDX-UHFFFAOYSA-N 0 0 440.268 4.983 50 10 IJCARN Cc1cc(C(=O)CSc2nnc(NC[C@@H]3CCCO3)s2)c(C)n1-c1ccccc1 ZINC000009833924 569570469 /nfs/dbraw/zinc/57/04/69/569570469.db2.gz FZIQGFLNSQQUPC-KRWDZBQOSA-N 0 0 428.583 4.512 50 10 IJCARN COC(=O)C1=C(C)N(c2cc(Cl)cc(Cl)c2)C(=O)/C1=C\c1ccc(C(=O)OC)cc1 ZINC000009846963 569571080 /nfs/dbraw/zinc/57/10/80/569571080.db2.gz IBNSGGUUPHQFPS-LSCVHKIXSA-N 0 0 446.286 4.657 50 10 IJCARN O=C(CN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)N1CCCc2ccccc21 ZINC000001180408 132238679 /nfs/dbraw/zinc/23/86/79/132238679.db2.gz SIORYBFWPMCVIX-PDGQHHTCSA-N 0 0 428.966 4.521 50 10 IJCARN Cn1cc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)c2ccccc21 ZINC000002277793 132251042 /nfs/dbraw/zinc/25/10/42/132251042.db2.gz KYZLCHOVOTYUNS-UHFFFAOYSA-N 0 0 437.524 4.927 50 10 IJCARN COc1cccc(Nc2cc(N3CCOCC3)c3noc4c3c2C(=O)c2ccccc2-4)c1 ZINC000002457254 132254494 /nfs/dbraw/zinc/25/44/94/132254494.db2.gz APCNVHPUOCFQBL-UHFFFAOYSA-N 0 0 427.460 4.628 50 10 IJCARN Cc1ccc(C)c(NC=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)c1 ZINC000003086779 132261719 /nfs/dbraw/zinc/26/17/19/132261719.db2.gz MLKKNKLKQCVVFK-UHFFFAOYSA-N 0 0 427.529 4.964 50 10 IJCARN CCN1c2ccc(C)cc2C=CC1=Cc1ccc2cc(C)ccc2[n+]1CCCS(=O)(=O)[O-] ZINC000006089157 132275935 /nfs/dbraw/zinc/27/59/35/132275935.db2.gz WFOZDOAPFILHGD-UHFFFAOYSA-O 0 0 449.596 4.916 50 10 IJCARN CCC(=O)OCCNc1cc(N2CCC[C@H](C)C2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000009641282 132324364 /nfs/dbraw/zinc/32/43/64/132324364.db2.gz NYWIDXLRBWTWLW-HNNXBMFYSA-N 0 0 433.508 4.641 50 10 IJCARN CC(=O)NC1=NC(=O)/C(=C\c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)S1 ZINC000012628206 519643051 /nfs/dbraw/zinc/64/30/51/519643051.db2.gz AIPTYFQTDQYPCI-LZYBPNLTSA-N 0 0 439.295 4.818 50 10 IJCARN CCOC(=O)/C=C(/C)N1N=C2c3cc(OC)ccc3CC[C@H]2[C@@H]1c1ccc(N(C)C)cc1 ZINC000033398732 520398263 /nfs/dbraw/zinc/39/82/63/520398263.db2.gz ZLNBCBAEJXUTSZ-KTTBZFEWSA-N 0 0 433.552 4.552 50 10 IJCARN CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNc1ccccc1I ZINC000022000483 520893646 /nfs/dbraw/zinc/89/36/46/520893646.db2.gz MXAPXFKMUOVWDZ-WJDWOHSUSA-N 0 0 431.277 4.627 50 10 IJCARN COc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)cc(Cl)c1OCc1ccccc1C ZINC000020236328 521945318 /nfs/dbraw/zinc/94/53/18/521945318.db2.gz WYSIEPIUKPJRLH-WNDUKTEYSA-N 0 0 437.883 4.686 50 10 IJCARN COc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OCCOc1ccc(C)c(C)c1 ZINC000012285101 521974695 /nfs/dbraw/zinc/97/46/95/521974695.db2.gz ZYPMCHPPMPSRHO-MOSHPQCFSA-N 0 0 429.563 4.601 50 10 IJCARN COc1ccc(-c2cc(C(=O)NCc3ccc(N4CCCC4)cc3)c3c(C)noc3n2)cc1 ZINC000036617362 523098617 /nfs/dbraw/zinc/09/86/17/523098617.db2.gz IIOWSMKZRPNNOR-UHFFFAOYSA-N 0 0 442.519 4.737 50 10 IJCARN CN(Cc1ccc(N2CCCCC2)cc1)C(=O)c1ccc(=O)n(Cc2ccccc2Cl)c1 ZINC000012554392 523263502 /nfs/dbraw/zinc/26/35/02/523263502.db2.gz ZPZLKDYPVHAUOL-UHFFFAOYSA-N 0 0 449.982 4.813 50 10 IJCARN COc1ccc(C2=NN(c3ccccc3)C(=O)/C2=C\c2ccc(OC)c(OC)c2OC)cc1 ZINC000009659591 523877947 /nfs/dbraw/zinc/87/79/47/523877947.db2.gz TVLJZBCQYARVGQ-PGMHBOJBSA-N 0 0 444.487 4.556 50 10 IJCARN Cc1ccc(C)n1-c1ccc(C(=O)Nc2cc3c(cc2Br)OCCO3)cc1 ZINC000016008815 524218811 /nfs/dbraw/zinc/21/88/11/524218811.db2.gz CWGNRIURQOFIGR-UHFFFAOYSA-N 0 0 427.298 4.880 50 10 IJCARN Cc1cccc(N2C(=O)C(=Cc3ccc(N(C)C)cc3)C(=O)N(c3cccc(C)c3)C2=O)c1 ZINC000001511638 524531475 /nfs/dbraw/zinc/53/14/75/524531475.db2.gz NIGANMVXPWFPQF-UHFFFAOYSA-N 0 0 439.515 4.953 50 10 IJCARN Cc1ccc(-c2cc(C(=O)N(Cc3ccc(N(C)C)cc3)C[C@H]3CCCO3)no2)cc1C ZINC000021524283 525716471 /nfs/dbraw/zinc/71/64/71/525716471.db2.gz ZYBDADWGRHACFD-HSZRJFAPSA-N 0 0 433.552 4.846 50 10 IJCARN Cc1ccc(C)c(-n2cccc2/C=C2\C(=N)N3N=C(c4ccc(F)cc4)SC3=NC2=O)c1 ZINC000032964296 526257093 /nfs/dbraw/zinc/25/70/93/526257093.db2.gz XJWBJXJSXKDNOZ-OAHXEOETSA-N 0 0 443.507 4.901 50 10 IJCARN O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)N1CCCc2ccccc21 ZINC000011995043 526431591 /nfs/dbraw/zinc/43/15/91/526431591.db2.gz QSUKPSXQLXEAKX-NBVRZTHBSA-N 0 0 428.604 4.709 50 10 IJCARN CC(C)Oc1ccc(/C=C2/SC(N3CCN(c4cccc(Cl)c4)CC3)=NC2=O)cc1 ZINC000002310545 534970947 /nfs/dbraw/zinc/97/09/47/534970947.db2.gz ISRUMVYLGYNCEH-KGENOOAVSA-N 0 0 441.984 4.920 50 10 IJCARN O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccccc1O ZINC000001181028 555671680 /nfs/dbraw/zinc/67/16/80/555671680.db2.gz WZFIGQOSCYOQSW-ATVHPVEESA-N 0 0 432.954 4.666 50 10 IJCARN O=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)Nc1ccc(F)c(Cl)c1 ZINC000001198643 555677900 /nfs/dbraw/zinc/67/79/00/555677900.db2.gz UOYDIHSWRIBCSE-SXGWCWSVSA-N 0 0 438.908 4.848 50 10 IJCARN CCc1ccc(OCCCOc2c(C=C3SC(=S)NC3=O)cccc2OC)cc1 ZINC000002878360 555853548 /nfs/dbraw/zinc/85/35/48/555853548.db2.gz DWFIMFVSDWDFJS-XMHGGMMESA-N 0 0 429.563 4.594 50 10 IJCARN Cc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000004618357 556004570 /nfs/dbraw/zinc/00/45/70/556004570.db2.gz VAKVZBZFEDRNJB-DJKKODMXSA-N 0 0 435.867 4.574 50 10 IJCARN CCCC1=NN2C(=NC(=O)/C(=C\c3ccccc3OCCOc3cccc(C)c3)C2=N)S1 ZINC000008453022 556183440 /nfs/dbraw/zinc/18/34/40/556183440.db2.gz OUGMNQNBIBCWAE-RUYQORCYSA-N 0 0 448.548 4.872 50 10 IJCARN COC(=O)c1cccc(-n2c(C)cc(/C=C3/NC(=O)N(c4cccc(Cl)c4)C3=O)c2C)c1 ZINC000009260626 556268411 /nfs/dbraw/zinc/26/84/11/556268411.db2.gz PDGHYDGZEFBMQD-CIAFOILYSA-N 0 0 449.894 4.631 50 10 IJCARN COc1ccc(OC)c(/C=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)c1 ZINC000013751251 556298984 /nfs/dbraw/zinc/29/89/84/556298984.db2.gz UMCBFAFDBAJIDI-YBEGLDIGSA-N 0 0 436.352 4.872 50 10 IJCARN COc1cc([C@H](Nc2cccc(C)n2)c2ccc3ccc(C)nc3c2O)cc(OC)c1O ZINC000015015905 556485188 /nfs/dbraw/zinc/48/51/88/556485188.db2.gz RFFQILXMLUCQQM-QFIPXVFZSA-N 0 0 431.492 4.877 50 10 IJCARN O=C(CSc1ncc(-c2ccccc2)n1Cc1ccco1)N[C@H]1CCOc2ccccc21 ZINC000032883960 556509735 /nfs/dbraw/zinc/50/97/35/556509735.db2.gz NMHVNXAJLRGATI-NRFANRHFSA-N 0 0 445.544 4.924 50 10 IJCARN Cc1ccc(N2C(=O)CN(c3cccc(C)c3C)C(=O)[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000015412382 556525190 /nfs/dbraw/zinc/52/51/90/556525190.db2.gz HDVHOISAHTWLIX-SANMLTNESA-N 0 0 427.548 4.799 50 10 IJCARN CCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)NC2=O)cc1F ZINC000016729314 556631361 /nfs/dbraw/zinc/63/13/61/556631361.db2.gz CHLAWULNOXTTLD-WQRHYEAKSA-N 0 0 425.510 4.566 50 10 IJCARN COC(=O)C1=C(C(=O)OC)[C@H](c2ccccc2)N(c2ccc(OC)cc2)[C@H]1c1ccccc1 ZINC000033766923 556631939 /nfs/dbraw/zinc/63/19/39/556631939.db2.gz RHPRKMPFXMHCCZ-DQEYMECFSA-N 0 0 443.499 4.640 50 10 IJCARN CCOc1cc(/C=C2/C(=N)N3C(c4ccccc4Cl)=CSC3=NC2=O)ccc1O ZINC000017145972 556669945 /nfs/dbraw/zinc/66/99/45/556669945.db2.gz XCFKESJSTUGMPA-PGSZEKDXSA-N 0 0 425.897 4.749 50 10 IJCARN COc1cc([C@@H](Nc2cc(C)ccn2)c2ccc3cccnc3c2O)cc(OC)c1OC ZINC000018190454 556686040 /nfs/dbraw/zinc/68/60/40/556686040.db2.gz GLZASMPNEJWGLZ-JOCHJYFZSA-N 0 0 431.492 4.871 50 10 IJCARN COc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3nccs3)C2=O)cc1 ZINC000013575248 556698232 /nfs/dbraw/zinc/69/82/32/556698232.db2.gz RCTYURHYGBRDJP-SSZFMOIBSA-N 0 0 447.607 4.552 50 10 IJCARN CCN(Cc1ccc(N(C)C)cc1)C(=O)c1nc(-c2cccs2)n(-c2ccccc2)n1 ZINC000058552008 556790095 /nfs/dbraw/zinc/79/00/95/556790095.db2.gz SCGWJJPQBNXEDG-UHFFFAOYSA-N 0 0 431.565 4.724 50 10 IJCARN Cc1cc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c(C)n1-c1ccc(F)cc1 ZINC000003356632 556811497 /nfs/dbraw/zinc/81/14/97/556811497.db2.gz ZNELHKXHTDFYHM-UHFFFAOYSA-N 0 0 445.834 4.590 50 10 IJCARN CCCCC1=NN2C(=NC(=O)/C(=C/c3cccn3Cc3ccccc3Cl)C2=N)S1 ZINC000096602705 556838314 /nfs/dbraw/zinc/83/83/14/556838314.db2.gz JRAQVBMCMSJLRO-ONNBZHDSSA-N 0 0 425.945 4.999 50 10 IJCARN C[C@@H]1Cc2ccccc2N1C(=O)CSc1ncc(-c2ccccc2)n1C[C@@H]1CCCO1 ZINC000011607285 557208024 /nfs/dbraw/zinc/20/80/24/557208024.db2.gz BDVRBGFOLWQHCC-NQIIRXRSSA-N 0 0 433.577 4.799 50 10 IJCARN COc1ccc(N2CCN(c3cc(C(=O)N[C@H](C)CC(C)C)c4ccccc4n3)CC2)cc1 ZINC000023334971 557349784 /nfs/dbraw/zinc/34/97/84/557349784.db2.gz ONTNIWNVAJUITK-HXUWFJFHSA-N 0 0 446.595 4.734 50 10 IJCARN Cc1cc(/C=C2/C(=N)N3N=C(C)SC3=NC2=O)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000033912288 557383560 /nfs/dbraw/zinc/38/35/60/557383560.db2.gz AFIKJEDWPVPZMP-LUKCWSGPSA-N 0 0 431.443 4.752 50 10 IJCARN Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1/N=N/c1ccccc1 ZINC000034580706 557460184 /nfs/dbraw/zinc/46/01/84/557460184.db2.gz NSYPPYLRJKGGOV-NVQSTNCTSA-N 0 0 439.458 4.656 50 10 IJCARN S=C(NN=c1nc(Nc2ccccc2)[nH]c(Nc2ccccc2)n1)Nc1ccccc1 ZINC000001099729 568659123 /nfs/dbraw/zinc/65/91/23/568659123.db2.gz OGGGPIOGEVGCQU-UHFFFAOYSA-N 0 0 428.525 4.672 50 10 IJCARN COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3c(C)cc(C)cc3C)C2=O)cc1 ZINC000001218572 568740861 /nfs/dbraw/zinc/74/08/61/568740861.db2.gz JCFBAKRIZVPZRL-UYRXBGFRSA-N 0 0 440.590 4.850 50 10 IJCARN COc1ccc(-c2cnc(SCC(=O)Nc3cc(C)on3)n2Cc2ccccc2)cc1 ZINC000044086302 568748013 /nfs/dbraw/zinc/74/80/13/568748013.db2.gz QETJRWRIPNBVHR-UHFFFAOYSA-N 0 0 434.521 4.634 50 10 IJCARN O=C(NN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)c1csc2c1CCCC2 ZINC000001405195 568786882 /nfs/dbraw/zinc/78/68/82/568786882.db2.gz XSPIKKVLLGPFTE-CXUHLZMHSA-N 0 0 434.995 4.827 50 10 IJCARN COc1ccccc1Nc1ccc(N[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1 ZINC000089518858 568929061 /nfs/dbraw/zinc/92/90/61/568929061.db2.gz GOZGNDOUQHDERN-OAHLLOKOSA-N 0 0 436.468 4.795 50 10 IJCARN CCN(CC)c1ccc(CNC(=O)[C@@H]2CCCN(c3ncc(-c4ccccc4)cn3)C2)cc1 ZINC000065023764 569089433 /nfs/dbraw/zinc/08/94/33/569089433.db2.gz SRTHIBLJORAMHX-HSZRJFAPSA-N 0 0 443.595 4.523 50 10 IJCARN CC(C)c1ccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccc(F)cc32)cc1 ZINC000065096295 569104062 /nfs/dbraw/zinc/10/40/62/569104062.db2.gz IRDNCTVQIFCXNV-UHFFFAOYSA-N 0 0 428.529 4.728 50 10 IJCARN C[N@H+](Cc1c([O-])c(C(=O)N2CCOCC2)cc2ccccc21)[C@H]1CCCc2ccccc21 ZINC000023611578 569180063 /nfs/dbraw/zinc/18/00/63/569180063.db2.gz ZALHUYCFNQGWDG-VWLOTQADSA-N 0 0 430.548 4.527 50 10 IJCARN COC(=O)[C@@H]1[C@@H](c2ccc(C)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N21 ZINC000002222953 569204669 /nfs/dbraw/zinc/20/46/69/569204669.db2.gz GHHJGXVNRJTYMV-GVAUOCQISA-N 0 0 449.506 4.601 50 10 IJCARN CCCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4ccccc4)cc3)C2=N)S1 ZINC000027533871 569267091 /nfs/dbraw/zinc/26/70/91/569267091.db2.gz HQDDUWKXTQCULM-VFUAYVBFSA-N 0 0 434.521 4.564 50 10 IJCARN CCN(Cc1ccccc1)C(=O)CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S ZINC000002305521 569271729 /nfs/dbraw/zinc/27/17/29/569271729.db2.gz XJXFEKMNUIWWDG-RGEXLXHISA-N 0 0 445.009 4.980 50 10 IJCARN COc1ccc(CCN2C(=O)/C(=C/c3ccc(N4CCCCC4)o3)SC2=S)cc1 ZINC000002355108 569285888 /nfs/dbraw/zinc/28/58/88/569285888.db2.gz HMZOFHIBAKMIJD-CYVLTUHYSA-N 0 0 428.579 4.722 50 10 IJCARN COc1ccc(N2CCn3c(nc4ccccc43)C2)cc1NC(=O)c1ccc(Cl)cc1 ZINC000019855477 569330567 /nfs/dbraw/zinc/33/05/67/569330567.db2.gz HDEMKNXOLHNBEJ-UHFFFAOYSA-N 0 0 432.911 4.971 50 10 IJCARN COc1ccc(OC)c([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4cc(C)ccc4O)=NN32)c1 ZINC000020071125 569333542 /nfs/dbraw/zinc/33/35/42/569333542.db2.gz WONHHMLATAJLGC-RLWLMLJZSA-N 0 0 446.503 4.969 50 10 IJCARN COc1cccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4cc(C)ccc4O)=NN32)c1OC ZINC000020071095 569333604 /nfs/dbraw/zinc/33/36/04/569333604.db2.gz XXRRSQTXBDQUFM-FNZWTVRRSA-N 0 0 446.503 4.969 50 10 IJCARN CC1=CC2=NC(=O)/C(=C\c3ccc(OCCCOc4ccccc4)c(Cl)c3)C(=N)N2O1 ZINC000020236846 569357505 /nfs/dbraw/zinc/35/75/05/569357505.db2.gz NLOATJNHIFMHFG-OQYABBNDSA-N 0 0 437.883 4.638 50 10 IJCARN CC[C@H](C1=NN2C(=NC(=O)/C(=C/c3coc4ccccc4c3=O)C2=N)S1)c1ccccc1 ZINC000020332241 569360880 /nfs/dbraw/zinc/36/08/80/569360880.db2.gz SVWISZBRWILCKY-MXRQBMIWSA-N 0 0 442.500 4.606 50 10 IJCARN CC1=NN(c2cccc(Cl)c2)C(=O)C1=CNc1ccc(I)cc1 ZINC000008659849 569469730 /nfs/dbraw/zinc/46/97/30/569469730.db2.gz NPBXMLJWMODTTK-YBEGLDIGSA-N 0 0 437.668 4.663 50 10 IJCARN COC(=O)c1ccc(N2C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)C=C2c2ccccc2)cc1 ZINC000008768362 569474963 /nfs/dbraw/zinc/47/49/63/569474963.db2.gz QFNXEGZBWNETIS-HMMYKYKNSA-N 0 0 426.428 4.853 50 10 IJCARN CCn1c(SCC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)nnc1-c1ccncc1 ZINC000009236645 569514124 /nfs/dbraw/zinc/51/41/24/569514124.db2.gz AWBCFLAMDDLJAU-UHFFFAOYSA-N 0 0 435.528 4.882 50 10 IJCARN CCSC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4cccc(F)c4)c3C)C2=N)S1 ZINC000009293248 569520119 /nfs/dbraw/zinc/52/01/19/569520119.db2.gz FEBBGZCVCCPFOB-VPOOPXLYSA-N 0 0 427.530 4.563 50 10 IJCARN COc1ccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(CC(C)C)SC4=NC3=O)c2C)cc1 ZINC000009309428 569521563 /nfs/dbraw/zinc/52/15/63/569521563.db2.gz VPVJCJICJZCGAX-DGIAZZNKSA-N 0 0 435.553 4.768 50 10 IJCARN Cc1cc(/C=C2\C(=N)N3N=C(c4ccco4)SC3=NC2=O)c(C)n1-c1ccc(C)cc1C ZINC000009309180 569521578 /nfs/dbraw/zinc/52/15/78/569521578.db2.gz OYRUPJUUPCTKKE-SCORJZKRSA-N 0 0 443.532 4.971 50 10 IJCARN O=C(CSc1nc2ccccc2[nH]1)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O ZINC000009520235 569544370 /nfs/dbraw/zinc/54/43/70/569544370.db2.gz QPIRAGMSSFUCPX-UHFFFAOYSA-N 0 0 447.903 4.723 50 10 IJCARN CC[C@@H](C1=NN2C(=NC(=O)/C(=C/c3ccc(Br)o3)C2=N)S1)c1ccccc1 ZINC000009553635 569546734 /nfs/dbraw/zinc/54/67/34/569546734.db2.gz SHXFWSCQKGJCEF-KBVNLKAHSA-N 0 0 443.326 4.855 50 10 IJCARN COC(=O)C1=C(C)N(c2cccc(OC)c2)C(=O)/C1=C\c1cc(C)n(-c2ccccc2)c1C ZINC000009846961 569571069 /nfs/dbraw/zinc/57/10/69/569571069.db2.gz RCHXXQSQCHDQKT-IWIPYMOSSA-N 0 0 442.515 4.980 50 10 IJCARN CN(C)c1ccc(/C=C2/SC(N3CCN(c4cccc5ccccc54)CC3)=NC2=O)cc1 ZINC000001903026 132247447 /nfs/dbraw/zinc/24/74/47/132247447.db2.gz QURBXOVHJBWDEZ-HKOYGPOVSA-N 0 0 442.588 4.698 50 10 IJCARN Cc1ccccc1N1C(=O)C(=Cc2ccc(O)cc2)C(=O)N(c2ccccc2C)C1=S ZINC000002328561 132252174 /nfs/dbraw/zinc/25/21/74/132252174.db2.gz AOTLRIPRZLONKS-UHFFFAOYSA-N 0 0 428.513 4.757 50 10 IJCARN COc1cccc(Nc2cc(N3CCN(C)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1 ZINC000002457244 132254510 /nfs/dbraw/zinc/25/45/10/132254510.db2.gz QSINWJATUNRXON-UHFFFAOYSA-N 0 0 440.503 4.543 50 10 IJCARN Cc1cc(N2CCOCC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(C)C)cc3)cc12 ZINC000003649863 132267162 /nfs/dbraw/zinc/26/71/62/132267162.db2.gz VEBOURHXXLFZCO-IZZDOVSWSA-N 0 0 431.536 4.819 50 10 IJCARN COc1ccc(N2CCN(C(=O)c3ccc4c(c3)nc3c(c4Cl)CCCC3)CC2)cc1 ZINC000008599259 132285842 /nfs/dbraw/zinc/28/58/42/132285842.db2.gz DFUYCMWQSFDJKS-UHFFFAOYSA-N 0 0 435.955 4.738 50 10 IJCARN COc1ccc(N2CCN(C(=O)c3ccc4noc(-c5ccc(C)cc5)c4c3)CC2)cc1 ZINC000009528986 132320535 /nfs/dbraw/zinc/32/05/35/132320535.db2.gz FBWFNGMSGXGACO-UHFFFAOYSA-N 0 0 427.504 4.774 50 10 IJCARN Cc1cccc(N2CC(=O)N(c3ccccc3F)[C@@H](c3ccc(N(C)C)cc3)C2=O)c1C ZINC000013592066 132351300 /nfs/dbraw/zinc/35/13/00/132351300.db2.gz JXRZQHFAOLMWSH-VWLOTQADSA-N 0 0 431.511 4.630 50 10 IJCARN CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O ZINC000012587259 519825727 /nfs/dbraw/zinc/82/57/27/519825727.db2.gz RDQPKLKVYRACEJ-YVHKJVDXSA-N 0 0 448.515 4.623 50 10 IJCARN CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2OCCOc2ccccc2C)SC1=S ZINC000012285066 521514814 /nfs/dbraw/zinc/51/48/14/521514814.db2.gz HRNUQUPMMNMUIR-CPNJWEJPSA-N 0 0 444.534 4.582 50 10 IJCARN CN(C)c1ccc([C@@H](CNC(=O)Cc2ccc(Cl)cc2)N2CCc3ccccc32)cc1 ZINC000021042689 522240991 /nfs/dbraw/zinc/24/09/91/522240991.db2.gz NEJJLVIQOGLGBY-RUZDIDTESA-N 0 0 433.983 4.869 50 10 IJCARN COc1ccc(C)cc1-n1c(C)cc(/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)c1C ZINC000041083243 523799829 /nfs/dbraw/zinc/79/98/29/523799829.db2.gz GQKHNDFOQSIRLH-GQZSXMDHSA-N 0 0 435.553 4.686 50 10 IJCARN COc1ccc(N2CCN(c3cc(C(=O)NC4CCCCC4)c4ccccc4n3)CC2)cc1 ZINC000023335646 524434889 /nfs/dbraw/zinc/43/48/89/524434889.db2.gz WTCTWIZJCWBALI-UHFFFAOYSA-N 0 0 444.579 4.633 50 10 IJCARN Cc1ccccc1OCCOc1cccc(/C=C2\C(=N)N3N=C(C(C)C)SC3=NC2=O)c1 ZINC000035077999 525305807 /nfs/dbraw/zinc/30/58/07/525305807.db2.gz DVNQUBOGEXFGFG-JNCKMBBWSA-N 0 0 448.548 4.728 50 10 IJCARN Cc1nn(Cc2ccccc2)c2nc(C)cc(C(=O)NCc3ccc(N4CCCC4)cc3)c12 ZINC000036616498 526296393 /nfs/dbraw/zinc/29/63/93/526296393.db2.gz QVOBEZRWNKUZQA-UHFFFAOYSA-N 0 0 439.563 4.627 50 10 IJCARN O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccc(O)cc1 ZINC000001179847 526431616 /nfs/dbraw/zinc/43/16/16/526431616.db2.gz ITHARBSRXLBIMP-ATVHPVEESA-N 0 0 432.954 4.666 50 10 IJCARN O=C(c1cccc2c1N[C@H](c1ccc(Br)cc1)[C@@H]1CC=C[C@@H]21)N1CCOCC1 ZINC000012660246 526783011 /nfs/dbraw/zinc/78/30/11/526783011.db2.gz PQWMZFKKGXLRIV-DBXWQHBBSA-N 0 0 439.353 4.748 50 10 biogenic IJCARN CC1=NN(c2ccc(C)cc2C)C(=O)C1=CNc1ccccc1I ZINC000000725414 555551408 /nfs/dbraw/zinc/55/14/08/555551408.db2.gz RQCQOHHARICLTJ-RVDMUPIBSA-N 0 0 431.277 4.627 50 10 IJCARN COc1cc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc(OC)c1O ZINC000001136094 555647233 /nfs/dbraw/zinc/64/72/33/555647233.db2.gz MASLKHTWMHYHNX-NVNXTCNLSA-N 0 0 441.452 4.834 50 10 IJCARN O=S1(=O)N=C(N(Cc2ccccc2O)c2ccc3c4c(cccc42)CC3)c2ccccc21 ZINC000001158584 555660471 /nfs/dbraw/zinc/66/04/71/555660471.db2.gz AJFPAKCLGOFSDG-UHFFFAOYSA-N 0 0 440.524 4.800 50 10 IJCARN COc1ccccc1NC(=O)CCCN1C(=O)/C(=C/c2ccc(C)cc2)SC1=S ZINC000001181503 555671934 /nfs/dbraw/zinc/67/19/34/555671934.db2.gz OGUBFOGHNMHPGL-RGEXLXHISA-N 0 0 426.563 4.624 50 10 IJCARN COc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)ccc1OC(=O)c1ccco1 ZINC000002055968 555730925 /nfs/dbraw/zinc/73/09/25/555730925.db2.gz PXKGRQKSJSIVJX-CPNJWEJPSA-N 0 0 437.498 4.913 50 10 IJCARN O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1cc(Cl)ccc1O ZINC000002454567 555782865 /nfs/dbraw/zinc/78/28/65/555782865.db2.gz YQWFKYYRDBSGCV-XNTDXEJSSA-N 0 0 438.983 4.727 50 10 IJCARN COc1cc(C=C2SC(=S)NC2=O)ccc1OCc1cccc(C(F)(F)F)c1 ZINC000003322582 555919859 /nfs/dbraw/zinc/91/98/59/555919859.db2.gz BCQSMKCOKJDWHP-SXGWCWSVSA-N 0 0 425.453 4.782 50 10 IJCARN O=C(Nc1ccc(NC(=O)c2ccccc2)c2c1C(=O)c1ccccc1C2=O)c1ccccc1 ZINC000004410897 555993666 /nfs/dbraw/zinc/99/36/66/555993666.db2.gz SMYVNUCSIRQQNT-UHFFFAOYSA-N 0 0 446.462 4.967 50 10 IJCARN CCOC(=O)CCNc1ccc(Nc2ccc(C)cc2)c2c1C(=O)c1ccccc1C2=O ZINC000004420497 555993933 /nfs/dbraw/zinc/99/39/33/555993933.db2.gz NZMKDYJEQWCXQX-UHFFFAOYSA-N 0 0 428.488 4.879 50 10 IJCARN CCN1C(=O)/C(=C\c2ccccc2OCCCOc2cccc(OC)c2)SC1=S ZINC000006470656 556090330 /nfs/dbraw/zinc/09/03/30/556090330.db2.gz GKUKFTYAYWYCFP-XSFVSMFZSA-N 0 0 429.563 4.764 50 10 IJCARN N=C1/C(=C/c2ccc(OCc3ccccc3F)cc2)C(=O)N=C2SC(C(F)(F)F)=NN21 ZINC000013896645 556329655 /nfs/dbraw/zinc/32/96/55/556329655.db2.gz JCEGQKNWKHNHRA-ZCRFMAPOSA-N 0 0 448.401 4.586 50 10 IJCARN CCOc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OCCOc1ccc(C)cc1 ZINC000013940596 556337965 /nfs/dbraw/zinc/33/79/65/556337965.db2.gz VBJOBUNNRQPJIN-ZHZULCJRSA-N 0 0 429.563 4.683 50 10 IJCARN COC(=O)c1ccc(/C=C2/N=C(c3ccc(C)cc3)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000013941797 556338884 /nfs/dbraw/zinc/33/88/84/556338884.db2.gz RYYYBOFWHFRJIU-XQNSMLJCSA-N 0 0 426.472 4.625 50 10 IJCARN COc1ccccc1NC(=O)CCN1C(=O)/C(=C/C(C)=C/c2ccccc2)SC1=S ZINC000011847532 556367429 /nfs/dbraw/zinc/36/74/29/556367429.db2.gz MIGRLCPSTXWCEL-GEZYKDBCSA-N 0 0 438.574 4.872 50 10 IJCARN CC(C)Cn1c(-c2ccc(Br)cc2)cnc1SCc1nnnn1C1CC1 ZINC000030028607 556489461 /nfs/dbraw/zinc/48/94/61/556489461.db2.gz JCBQLQYQIMTXQS-UHFFFAOYSA-N 0 0 433.379 4.582 50 10 IJCARN O=C(Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000015798964 556552472 /nfs/dbraw/zinc/55/24/72/556552472.db2.gz OPKWXWIBCQQLQL-UHFFFAOYSA-N 0 0 438.395 4.883 50 10 IJCARN CCOc1cccc([C@H]2Nc3sc4c(c3C(=O)N2)CCN(Cc2ccccc2)C4)c1O ZINC000015947348 556568000 /nfs/dbraw/zinc/56/80/00/556568000.db2.gz NNWKWZRBKGPWMN-JOCHJYFZSA-N 0 0 435.549 4.840 50 10 IJCARN C[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(I)ccc2O)N3)C1 ZINC000016193305 556589334 /nfs/dbraw/zinc/58/93/34/556589334.db2.gz DQWDDBJOPSWDKP-VXJOIVPMSA-N 0 0 440.306 4.612 50 10 IJCARN O=C1c2ccccc2C(=O)C1(Nc1cccc(I)c1)c1ccccc1 ZINC000016477891 556610932 /nfs/dbraw/zinc/61/09/32/556610932.db2.gz AAZATNBQAKXNEE-UHFFFAOYSA-N 0 0 439.252 4.678 50 10 IJCARN CCCOC(=O)c1ccc(Oc2coc3c(ccc([O-])c3C[NH+](CC)CC)c2=O)cc1 ZINC000020391631 557012804 /nfs/dbraw/zinc/01/28/04/557012804.db2.gz XHBYSJKZLWBTPX-UHFFFAOYSA-N 0 0 425.481 4.700 50 10 biogenic IJCARN Cn1c(-c2ccccc2)cnc1SCC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 ZINC000024975902 557184515 /nfs/dbraw/zinc/18/45/15/557184515.db2.gz XPQRQDPKGPDBLQ-FQEVSTJZSA-N 0 0 449.576 4.704 50 10 IJCARN CCOC(=O)/C(=C\c1cnn(-c2ccc(Cl)cc2)c1)c1nccn1Cc1ccccc1 ZINC000098008837 557189465 /nfs/dbraw/zinc/18/94/65/557189465.db2.gz RXOIRJFPQNQPON-HMAPJEAMSA-N 0 0 432.911 4.874 50 10 IJCARN O=C(Nc1cccc2c1C(=O)C1=CCC=C[C@@H]1C2=O)c1cccc2c1C(=O)c1ccccc1-2 ZINC000018117591 557238240 /nfs/dbraw/zinc/23/82/40/557238240.db2.gz CLLJVYVUNRGDNG-OALUTQOASA-N 0 0 431.447 4.888 50 10 IJCARN CCOc1ccc(NC2=NC(=O)C(=Cc3cc(Br)c(O)c(OC)c3)S2)cc1 ZINC000018193853 557247288 /nfs/dbraw/zinc/24/72/88/557247288.db2.gz YDBXBIRHJHGKFL-YBEGLDIGSA-N 0 0 449.326 4.644 50 10 IJCARN CC1=NN(c2cccc(Cl)c2)C(=O)C1=CNc1cccc2c(O)c3ccccc3c(O)c12 ZINC000101125287 557261420 /nfs/dbraw/zinc/26/14/20/557261420.db2.gz BCIIGVGKEFMADL-WLWPOCPESA-N 0 0 443.890 4.796 50 10 IJCARN COc1ccc(N2C(=O)/C(=C/c3ccc(N4CCOCC4)cc3)SC2=S)cc1Cl ZINC000033894554 557376099 /nfs/dbraw/zinc/37/60/99/557376099.db2.gz JOURNEYKLUGJAB-UNOMPAQXSA-N 0 0 446.981 4.591 50 10 IJCARN COc1cccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000100319622 557399583 /nfs/dbraw/zinc/39/95/83/557399583.db2.gz NYSOXCBFONKQLW-PXLXIMEGSA-N 0 0 443.459 4.989 50 10 IJCARN CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(C[N@@H+]2CCCC[C@H]2C)c1[O-] ZINC000008816928 562964399 /nfs/dbraw/zinc/96/43/99/562964399.db2.gz AXUDSCZCBZMENI-MRXNPFEDSA-N 0 0 431.536 4.989 50 10 biogenic IJCARN COc1ccc(CCN2C(=O)/C(=C/c3c(F)cccc3Cl)SC2=S)cc1OC ZINC000001087690 568657701 /nfs/dbraw/zinc/65/77/01/568657701.db2.gz QSZJAKVZUNODTQ-WQRHYEAKSA-N 0 0 437.945 4.940 50 10 IJCARN O=C(CN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1cc(Cl)cc(Cl)c1 ZINC000001851153 568741806 /nfs/dbraw/zinc/74/18/06/568741806.db2.gz CXYIZWNPGBQSMM-QPEQYQDCSA-N 0 0 429.375 4.895 50 10 IJCARN Cc1cc(C(=O)OCC(=O)Nc2ccc(Br)cc2)c(C)n1-c1ccc(F)cc1 ZINC000003248488 568743723 /nfs/dbraw/zinc/74/37/23/568743723.db2.gz ABRZLBKCRHHVQK-UHFFFAOYSA-N 0 0 445.288 4.791 50 10 IJCARN Cc1ccc(C)n1-c1ccsc1-c1cc2nccc(-c3cnc4sccn4c3=O)n2n1 ZINC000001403922 568786949 /nfs/dbraw/zinc/78/69/49/568786949.db2.gz LYPXORNGAYJKHZ-UHFFFAOYSA-N 0 0 444.545 4.602 50 10 IJCARN Cc1cc(C(=O)Nc2ccc(-n3ccnc3)nc2)c(C)n1-c1cccc(Br)c1 ZINC000084080263 568791784 /nfs/dbraw/zinc/79/17/84/568791784.db2.gz GWTXVZRBRYTDPH-UHFFFAOYSA-N 0 0 436.313 4.690 50 10 IJCARN O=C(Nc1cccc2c1C(=O)c1c(NC(=O)c3ccccc3)cccc1C2=O)c1ccccc1 ZINC000016310911 568842394 /nfs/dbraw/zinc/84/23/94/568842394.db2.gz MHIIKMFLEZGYPH-UHFFFAOYSA-N 0 0 446.462 4.967 50 10 IJCARN CCOc1cccc([C@H]2CC(c3ccc4c(c3)OCO4)=N[C@H](c3ccc(F)cc3)N2)c1O ZINC000053363294 568866591 /nfs/dbraw/zinc/86/65/91/568866591.db2.gz QYSZBVSKCOYGSY-NLFFAJNJSA-N 0 0 434.467 4.881 50 10 IJCARN COc1ccc([C@@H]2c3cccn3CCCN2Cc2ccc(N(C)C)cc2)c(OC)c1OC ZINC000036348526 569081878 /nfs/dbraw/zinc/08/18/78/569081878.db2.gz DQXQCPBDOKSXNZ-XMMPIXPASA-N 0 0 435.568 4.575 50 10 IJCARN CC(=O)N1CCC2(CC1)N=C(c1ccc(C)c(C)c1)C[C@H](c1cc(Cl)ccc1O)N2 ZINC000065298078 569131892 /nfs/dbraw/zinc/13/18/92/569131892.db2.gz VXEQNYAHKJLKLC-JOCHJYFZSA-N 0 0 425.960 4.525 50 10 biogenic IJCARN CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccc3O)C2=O)cc1 ZINC000002287656 569264035 /nfs/dbraw/zinc/26/40/35/569264035.db2.gz ZFHSIWTXKGLEKW-RGEXLXHISA-N 0 0 426.563 4.575 50 10 IJCARN CCC1=NN2C(=NC(=O)/C(=C\c3cccc(OCCOc4ccc(C)c(C)c4)c3)C2=N)S1 ZINC000027531177 569265960 /nfs/dbraw/zinc/26/59/60/569265960.db2.gz RGIUBTQBHXKZJS-FTNSYOLJSA-N 0 0 448.548 4.790 50 10 IJCARN CCOc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OCCOc1cccc(C)c1 ZINC000027531635 569266107 /nfs/dbraw/zinc/26/61/07/569266107.db2.gz ZNUYVTAOSIBEIL-XSFVSMFZSA-N 0 0 429.563 4.683 50 10 IJCARN Cc1ccc(OCCOCCOc2ccccc2/C=C2\SC(=S)N(C)C2=O)cc1C ZINC000027531654 569266314 /nfs/dbraw/zinc/26/63/14/569266314.db2.gz OEOQYVAQJSSLAP-QNGOZBTKSA-N 0 0 443.590 4.609 50 10 IJCARN N=C1/C(=C/c2ccc(OCCCOc3ccccc3)c(Cl)c2)C(=O)N=C2SC=CN21 ZINC000020032269 569332482 /nfs/dbraw/zinc/33/24/82/569332482.db2.gz FXQQJQBBMORCFJ-YHBINRDGSA-N 0 0 439.924 4.965 50 10 IJCARN COc1cc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4cc(C)ccc4O)=NN32)ccc1O ZINC000020071149 569333526 /nfs/dbraw/zinc/33/35/26/569333526.db2.gz VQGQNQAGLUBZIK-CLOONOSVSA-N 0 0 432.476 4.666 50 10 IJCARN COc1ccc([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4cc(C)ccc4O)=NN32)cc1OC ZINC000020071075 569333536 /nfs/dbraw/zinc/33/35/36/569333536.db2.gz IDHCTMARSZRIQK-RXFWQSSRSA-N 0 0 446.503 4.969 50 10 IJCARN COc1ccc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccccc4O)=NN32)c(OC)c1 ZINC000020071017 569333602 /nfs/dbraw/zinc/33/36/02/569333602.db2.gz ZFCBJIGQOCQXBZ-NLFFAJNJSA-N 0 0 432.476 4.660 50 10 IJCARN COc1cccc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4cc(C)ccc4O)=NN32)c1OC ZINC000020071104 569333605 /nfs/dbraw/zinc/33/36/05/569333605.db2.gz XXRRSQTXBDQUFM-FQRUVTKNSA-N 0 0 446.503 4.969 50 10 IJCARN COC(=O)c1ccc([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4cc(C)ccc4O)=NN32)cc1 ZINC000020071168 569333641 /nfs/dbraw/zinc/33/36/41/569333641.db2.gz POFQXNDYLIIEBH-SQJMNOBHSA-N 0 0 444.487 4.738 50 10 IJCARN O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)NC12CC3CC(CC(C3)C1)C2 ZINC000008765636 569474807 /nfs/dbraw/zinc/47/48/07/569474807.db2.gz XVILZYVACIYEDE-GRSHGNNSSA-N 0 0 444.597 4.502 50 10 IJCARN CC(=O)[C@H]1[C@H](c2ccccc2F)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N12 ZINC000009161221 569508714 /nfs/dbraw/zinc/50/87/14/569508714.db2.gz RMKZDYUYSXRWBX-SDHOMARFSA-N 0 0 437.470 4.848 50 10 IJCARN CCn1c2ccccc2nc1NCc1cc(Br)cc(Br)c1O ZINC000009271483 569517718 /nfs/dbraw/zinc/51/77/18/569517718.db2.gz YATAZHXLNUJLRQ-UHFFFAOYSA-N 0 0 425.124 4.899 50 10 IJCARN COc1ccccc1-n1c(C)cc(/C=C2\C(=N)N3N=C(CC(C)C)SC3=NC2=O)c1C ZINC000009308016 569521433 /nfs/dbraw/zinc/52/14/33/569521433.db2.gz QNRQUGGVPRDDNV-WMUNWQNWSA-N 0 0 435.553 4.768 50 10 IJCARN Cc1cc(/C=C2\C(=N)N3N=C(c4ccccc4)SC3=NC2=O)c(C)n1-c1ccccc1F ZINC000009309285 569521614 /nfs/dbraw/zinc/52/16/14/569521614.db2.gz SLTFKXSYUSQRFE-WTCJYIDHSA-N 0 0 443.507 4.901 50 10 IJCARN CN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccc(COc3ccccc3)o2)cc1 ZINC000069927573 569524092 /nfs/dbraw/zinc/52/40/92/569524092.db2.gz VTNVKYBCOBUAIA-QHCPKHFHSA-N 0 0 434.536 4.746 50 10 IJCARN CCN1C(=O)/C(=C/c2cccc(OCCOCCOc3ccc(C)cc3)c2)SC1=S ZINC000009553899 569546741 /nfs/dbraw/zinc/54/67/41/569546741.db2.gz INTLIJKXUMDMQM-PGMHBOJBSA-N 0 0 443.590 4.691 50 10 IJCARN COc1ccc(-n2c(C)cc(C(=O)CSc3nnc(-c4ccccc4)n3C)c2C)cc1 ZINC000009665550 569557579 /nfs/dbraw/zinc/55/75/79/569557579.db2.gz ACAVWQAYZUJTDC-UHFFFAOYSA-N 0 0 432.549 4.873 50 10 IJCARN CC(C)C1=NN2C(=NC(=O)/C(=C\c3cccn3Cc3cccc4ccccc43)C2=N)S1 ZINC000009678942 569559659 /nfs/dbraw/zinc/55/96/59/569559659.db2.gz VMHCIRCVBGCICE-GDJNFKMVSA-N 0 0 427.533 4.965 50 10 IJCARN Cn1c(-c2ccc(Br)cc2)cnc1SCC(=O)N1CCc2ccccc21 ZINC000010083378 569577697 /nfs/dbraw/zinc/57/76/97/569577697.db2.gz SESVBXQJGQNZDU-UHFFFAOYSA-N 0 0 428.355 4.531 50 10 IJCARN CCN1CCCc2cc(CN(CCCOC)C(=S)Nc3cc(F)cc(F)c3)ccc21 ZINC000003586093 132266439 /nfs/dbraw/zinc/26/64/39/132266439.db2.gz XPIXQBNOZKNPHF-UHFFFAOYSA-N 0 0 433.568 4.973 50 10 IJCARN CCCOc1ccccc1/C=C1/SC(N2CCN(c3cccc(Cl)c3)CC2)=NC1=O ZINC000002319622 520471905 /nfs/dbraw/zinc/47/19/05/520471905.db2.gz QUWQUPSDWNEBDU-RCCKNPSSSA-N 0 0 441.984 4.921 50 10 IJCARN CCN1C(=O)/C(=C/c2ccc(OCCOc3cc(C)ccc3C)c(OC)c2)SC1=S ZINC000022229045 521511735 /nfs/dbraw/zinc/51/17/35/521511735.db2.gz HVHHKKLAFHVTLH-STZFKDTASA-N 0 0 443.590 4.991 50 10 IJCARN COc1ccc(C=C2C(=O)N(c3ccc(C)cc3)C(=O)N(c3ccc(C)cc3)C2=O)cc1 ZINC000001108087 523884035 /nfs/dbraw/zinc/88/40/35/523884035.db2.gz PWIVYDOANUYVIR-UHFFFAOYSA-N 0 0 426.472 4.895 50 10 IJCARN COc1ccc(N2CCN(C(=O)COc3ccc(Oc4ccc(C)cc4)cc3)CC2)cc1 ZINC000012536653 524413108 /nfs/dbraw/zinc/41/31/08/524413108.db2.gz CPNGIPBJXKEYQK-UHFFFAOYSA-N 0 0 432.520 4.524 50 10 IJCARN Cc1ccc(-c2csc(-c3cccn3CC(=O)NCc3ccc(N(C)C)cc3)n2)cc1 ZINC000021656791 525778326 /nfs/dbraw/zinc/77/83/26/525778326.db2.gz BKILDUUFFZSZRV-UHFFFAOYSA-N 0 0 430.577 4.969 50 10 IJCARN Cc1cc(-c2csc(NC(=O)CN3CCSC3=O)n2)c(C)n1-c1ccc(C)cc1 ZINC000009654973 526048414 /nfs/dbraw/zinc/04/84/14/526048414.db2.gz RGTSHINZFFMWHD-UHFFFAOYSA-N 0 0 426.567 4.633 50 10 IJCARN CCCN1CCCc2cc(CN(CCOC)C(=S)Nc3cc(F)cc(F)c3)ccc21 ZINC000003057250 534916086 /nfs/dbraw/zinc/91/60/86/534916086.db2.gz LEDINDPNJOEBPQ-UHFFFAOYSA-N 0 0 433.568 4.973 50 10 IJCARN CCOC(=O)C1=C(C(=O)OCC)SC(=C2c3ccccc3N(C)C(C)(C)C2=S)S1 ZINC000003878846 535590402 /nfs/dbraw/zinc/59/04/02/535590402.db2.gz PDAYAPPMXVVSAQ-UHFFFAOYSA-N 0 0 449.619 4.771 50 10 IJCARN COc1cc(N2CCCC2)c(OC)cc1/C=C1/SC(=O)N(Cc2ccc(F)cc2)C1=O ZINC000001006141 555601070 /nfs/dbraw/zinc/60/10/70/555601070.db2.gz NNZJRKHOAGUTMT-CIAFOILYSA-N 0 0 442.512 4.680 50 10 IJCARN Oc1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1O ZINC000001168894 555665274 /nfs/dbraw/zinc/66/52/74/555665274.db2.gz QCJPLCFPJBXWOW-NRFANRHFSA-N 0 0 430.489 4.745 50 10 IJCARN O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc(C(=O)C(=O)c2ccccc2)cc1 ZINC000001777644 555714262 /nfs/dbraw/zinc/71/42/62/555714262.db2.gz YBMWKPLUMCVBTM-UHFFFAOYSA-N 0 0 431.429 4.522 50 10 IJCARN CN1c2cc([N+](=O)[O-])ccc2S/C1=C/C=C1\SC(=S)N(c2ccccc2)C1=O ZINC000003031106 555882092 /nfs/dbraw/zinc/88/20/92/555882092.db2.gz LHMOTYVFTBWSRQ-ZAGBYUSBSA-N 0 0 427.532 4.927 50 10 IJCARN CCN1C(=O)/C(=C/c2ccc(OC)c(COc3ccc([N+](=O)[O-])c(C)c3)c2)SC1=S ZINC000002771991 556140291 /nfs/dbraw/zinc/14/02/91/556140291.db2.gz OIGUANJHOKIWMW-ODLFYWEKSA-N 0 0 444.534 4.712 50 10 IJCARN CC[C@H](C)N1C(=O)/C(=C/c2ccc(OC(=O)c3ccccc3)c(OC)c2)SC1=S ZINC000002811813 556145762 /nfs/dbraw/zinc/14/57/62/556145762.db2.gz DPHIHZHGFLQFOF-QIQQCEGHSA-N 0 0 427.547 4.914 50 10 IJCARN Cc1cc(Br)ccc1NCN1C(=O)S/C(=C/c2ccc(N(C)C)cc2)C1=O ZINC000008451340 556182279 /nfs/dbraw/zinc/18/22/79/556182279.db2.gz KCYYRPZNXVLZSS-WOJGMQOQSA-N 0 0 446.370 4.929 50 10 IJCARN Cc1cc(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)c(C)n1-c1cccnc1 ZINC000008689987 556200234 /nfs/dbraw/zinc/20/02/34/556200234.db2.gz KVYQGOLKVLYRGT-YBFXNURJSA-N 0 0 436.518 4.803 50 10 IJCARN COc1cc(/C=C2/C(C)=NN(c3ccccc3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000009261240 556268988 /nfs/dbraw/zinc/26/89/88/556268988.db2.gz KQPMQTYISQIACF-UNOMPAQXSA-N 0 0 430.420 4.597 50 10 IJCARN O=C1/C(=C\c2cc(Br)ccc2F)SC(=S)N1c1ccc([N+](=O)[O-])cc1 ZINC000009310388 556278873 /nfs/dbraw/zinc/27/88/73/556278873.db2.gz LBWYLCGRROVMTH-RIYZIHGNSA-N 0 0 439.287 4.902 50 10 IJCARN COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)c1C ZINC000009311853 556279988 /nfs/dbraw/zinc/27/99/88/556279988.db2.gz LXSCQEJIDHMDDA-FYJGNVAPSA-N 0 0 430.464 4.817 50 10 IJCARN O=C1/C(=C\c2cc3cc4c(cc3nc2Cl)OCO4)SC(=S)N1c1ccc(O)cc1 ZINC000013734615 556297110 /nfs/dbraw/zinc/29/71/10/556297110.db2.gz YUZXPQGCSAOBDA-REZTVBANSA-N 0 0 442.905 4.728 50 10 IJCARN CCOc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OCCOc1ccccc1C ZINC000013940633 556337862 /nfs/dbraw/zinc/33/78/62/556337862.db2.gz AOPDETDJYAUNFQ-ZHZULCJRSA-N 0 0 429.563 4.683 50 10 IJCARN COC(=O)C1=C(C)N(c2ccccc2)C(=O)/C1=C\c1cc(C)n(-c2ccc(OC)cc2)c1C ZINC000014010535 556354857 /nfs/dbraw/zinc/35/48/57/556354857.db2.gz OMBPIENDBDBJII-JLPGSUDCSA-N 0 0 442.515 4.980 50 10 IJCARN Cc1cc(/C=C2/C(=N)N3N=C(c4cccs4)SC3=NC2=O)c(C)n1-c1ccc(F)cc1 ZINC000004410492 556458742 /nfs/dbraw/zinc/45/87/42/556458742.db2.gz UQVCCDXCTLBNDF-GLGSTRKCSA-N 0 0 449.536 4.962 50 10 IJCARN O=C1/C(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)SC(=S)N1c1cccc2ccccc21 ZINC000013546286 556513966 /nfs/dbraw/zinc/51/39/66/556513966.db2.gz ZYXNGBKMNDBZRW-DJKKODMXSA-N 0 0 436.470 4.883 50 10 IJCARN CC[N@@H+]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Cl)cc(Br)c2[O-])N3)C1 ZINC000015947237 556567937 /nfs/dbraw/zinc/56/79/37/556567937.db2.gz FKPJKFGXSOMWEY-HNNXBMFYSA-N 0 0 442.766 4.677 50 10 IJCARN Cc1ccc(-n2cccc2/C=C2\C(=N)N3N=C(c4ccc(F)cc4)SC3=NC2=O)cc1C ZINC000032964299 556587094 /nfs/dbraw/zinc/58/70/94/556587094.db2.gz GOOQHCDSIJTOJR-VAXYQBTPSA-N 0 0 443.507 4.901 50 10 IJCARN CCCCCN1C(=O)/C(=C2\SC(=S)N(CC)C2=O)c2cc(Br)ccc21 ZINC000016731936 556631675 /nfs/dbraw/zinc/63/16/75/556631675.db2.gz IZNRGZXCJXTWLP-PFONDFGASA-N 0 0 439.400 4.577 50 10 IJCARN Nc1c(Cl)cc(N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1Cl ZINC000018270497 556688855 /nfs/dbraw/zinc/68/88/55/556688855.db2.gz BWQDNNSZFDAFIK-ZAYGCWILSA-N 0 0 435.310 4.972 50 10 IJCARN COc1cc(C=C2SC(Nc3cccc(C(F)(F)F)c3)=NC2=O)cc2c1OCCO2 ZINC000096669498 556840314 /nfs/dbraw/zinc/84/03/14/556840314.db2.gz FHPNDZZZHFLHBF-CXUHLZMHSA-N 0 0 436.411 4.568 50 10 IJCARN Cc1cc(N2C=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccc(Cl)cc32)ccc1F ZINC000049004001 557092320 /nfs/dbraw/zinc/09/23/20/557092320.db2.gz HULYKAHGKQWZFF-UHFFFAOYSA-N 0 0 448.947 4.813 50 10 IJCARN CCn1c(-c2ccc(Br)cc2)cnc1SCC(=O)N(C)Cc1ccco1 ZINC000024941579 557181530 /nfs/dbraw/zinc/18/15/30/557181530.db2.gz ADDWTLYJBUBJPS-UHFFFAOYSA-N 0 0 434.359 4.676 50 10 IJCARN CC[C@@H](C)N1C(=O)/C(=C\c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)SC1=S ZINC000027020679 557254842 /nfs/dbraw/zinc/25/48/42/557254842.db2.gz KQBJDCVCFROSHS-VBEHJTROSA-N 0 0 442.518 4.814 50 10 IJCARN CC[C@H](C)N1C(=O)/C(=C\c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)SC1=S ZINC000027020685 557254989 /nfs/dbraw/zinc/25/49/89/557254989.db2.gz KQBJDCVCFROSHS-FHXOWUIVSA-N 0 0 442.518 4.814 50 10 IJCARN CCN(CC)c1ccc([C@@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2ccccc2)cc1 ZINC000101099630 557255338 /nfs/dbraw/zinc/25/53/38/557255338.db2.gz FFNZMDGAQTWRCW-GVAUOCQISA-N 0 0 441.531 4.584 50 10 IJCARN CCOC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1ccc(OCc2ccccc2)c(OC)c1 ZINC000101379897 557281570 /nfs/dbraw/zinc/28/15/70/557281570.db2.gz OQPZFDDTQGUCIY-HYARGMPZSA-N 0 0 449.547 4.993 50 10 IJCARN CCN(CC)c1ccc([C@@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2ccccc2)cc1 ZINC000102740183 557380560 /nfs/dbraw/zinc/38/05/60/557380560.db2.gz FFNZMDGAQTWRCW-UBFVSLLYSA-N 0 0 441.531 4.584 50 10 IJCARN COc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc(Br)c1O ZINC000016194978 557470869 /nfs/dbraw/zinc/47/08/69/557470869.db2.gz QADPNGNORLMZQA-PDGQHHTCSA-N 0 0 449.304 4.998 50 10 IJCARN CN(C)c1ccc(CNC(=O)c2ccc(NC(=O)c3nsc4ccccc43)cc2)cc1 ZINC000008599348 562954731 /nfs/dbraw/zinc/95/47/31/562954731.db2.gz CBPXXRODGOOPSE-UHFFFAOYSA-N 0 0 430.533 4.545 50 10 IJCARN CCC(=O)N1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(N(C)C)cc1 ZINC000001024225 568653269 /nfs/dbraw/zinc/65/32/69/568653269.db2.gz UDMFRWHQBHWIGH-VWLOTQADSA-N 0 0 449.576 4.712 50 10 IJCARN N=C1/C(=C/c2ccc(Br)o2)C(=O)N=C2SC(SCc3ccccc3)=NN21 ZINC000001095222 568658638 /nfs/dbraw/zinc/65/86/38/568658638.db2.gz NWCLRVLWZNFJFF-GHZHVEGCSA-N 0 0 447.339 4.552 50 10 IJCARN O=C(CCc1ccccc1)N[C@H](c1ccc2c(c1)OCO2)c1ccc2cccnc2c1O ZINC000001126002 568661301 /nfs/dbraw/zinc/66/13/01/568661301.db2.gz BHZGOKGIULSJAS-XMMPIXPASA-N 0 0 426.472 4.508 50 10 IJCARN CCCN1C(=O)/C(=C/c2ccc(OC(=O)/C=C/c3ccc(OC)cc3)cc2)SC1=S ZINC000001143028 568662409 /nfs/dbraw/zinc/66/24/09/568662409.db2.gz DHFPHGAEDCLYMQ-KOAZRBSPSA-N 0 0 439.558 4.925 50 10 IJCARN Cc1nnc(NC(=O)CSc2ncc(-c3ccc(C)cc3)n2Cc2ccccc2)s1 ZINC000044086330 568747968 /nfs/dbraw/zinc/74/79/68/568747968.db2.gz UFVRPVISQCZOOX-UHFFFAOYSA-N 0 0 435.578 4.798 50 10 IJCARN Cc1cc(C=C2C(=O)NC(=S)N(Cc3ccccc3)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000001283285 568776754 /nfs/dbraw/zinc/77/67/54/568776754.db2.gz NGUGJTLHQJMJIA-HMAPJEAMSA-N 0 0 429.545 4.641 50 10 IJCARN CCOc1ccc(C2=N[C@@H](c3ccc(C(=O)OC)cc3)N[C@H](c3ccccc3O)C2)cc1 ZINC000053363484 568866599 /nfs/dbraw/zinc/86/65/99/568866599.db2.gz MEVLCJFKESGBDB-UKILVPOCSA-N 0 0 430.504 4.800 50 10 IJCARN COc1ccc(C2(Nc3ccc(OC(F)(F)F)cc3)C(=O)c3ccccc3C2=O)cc1 ZINC000016216414 568873147 /nfs/dbraw/zinc/87/31/47/568873147.db2.gz NYTWMPLPZVCCJR-UHFFFAOYSA-N 0 0 427.378 4.980 50 10 IJCARN CCC(=O)Oc1ccc(/C=C2/C(=O)N(c3cccc(Br)c3)N=C2C)cc1OC ZINC000016247989 568874911 /nfs/dbraw/zinc/87/49/11/568874911.db2.gz ZSXZGIUXNXLQSS-LICLKQGHSA-N 0 0 443.297 4.579 50 10 IJCARN Cc1cc(OCC(=O)N(Cc2ccc(N(C)C)cc2)C[C@@H]2CCCO2)cc(C)c1Cl ZINC000006747954 568972270 /nfs/dbraw/zinc/97/22/70/568972270.db2.gz NKQUNDXSPKFSQZ-NRFANRHFSA-N 0 0 430.976 4.609 50 10 IJCARN CCCCOc1ccc(/C=C2\SC(N3CCN(c4ccc(C)cc4)CC3)=NC2=O)cc1 ZINC000017112886 569174138 /nfs/dbraw/zinc/17/41/38/569174138.db2.gz OZMXXCMPOFYXHH-NKFKGCMQSA-N 0 0 435.593 4.966 50 10 IJCARN CCC1=NN2C(=NC(=O)/C(=C\c3ccccc3OCCOc3ccc(C)c(C)c3)C2=N)S1 ZINC000027531186 569265861 /nfs/dbraw/zinc/26/58/61/569265861.db2.gz OCCNUAHACFAAAF-ZQFCNSAKSA-N 0 0 448.548 4.790 50 10 IJCARN COc1ccc(OC)c(/C=C2\SC(=S)N(c3ccccc3Br)C2=O)c1 ZINC000002423972 569302320 /nfs/dbraw/zinc/30/23/20/569302320.db2.gz BCFUKMGROKHOFV-YBEGLDIGSA-N 0 0 436.352 4.872 50 10 IJCARN COc1cc([C@@H]2Oc3ccccc3[C@@H]3CC(c4cc(C)ccc4O)=NN32)cc(OC)c1OC ZINC000020070876 569333371 /nfs/dbraw/zinc/33/33/71/569333371.db2.gz GTQLLNKHOIZCCS-FNZWTVRRSA-N 0 0 446.503 4.969 50 10 IJCARN COc1ccc(OC)c([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccccc4O)=NN32)c1 ZINC000020070992 569333511 /nfs/dbraw/zinc/33/35/11/569333511.db2.gz DDQDXBMZGSZJRQ-NLFFAJNJSA-N 0 0 432.476 4.660 50 10 IJCARN COc1ccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4cc(C)ccc4O)=NN32)cc1OC ZINC000020071072 569333576 /nfs/dbraw/zinc/33/35/76/569333576.db2.gz IDHCTMARSZRIQK-FNZWTVRRSA-N 0 0 446.503 4.969 50 10 IJCARN COc1cccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccccc4O)=NN32)c1OC ZINC000020070998 569333607 /nfs/dbraw/zinc/33/36/07/569333607.db2.gz JSIGOVKZTJBCPB-DFBJGRDBSA-N 0 0 432.476 4.660 50 10 IJCARN COc1ccc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4cc(C)ccc4O)=NN32)cc1O ZINC000020071137 569333616 /nfs/dbraw/zinc/33/36/16/569333616.db2.gz TXMIUOZIVKWGQE-CLOONOSVSA-N 0 0 432.476 4.666 50 10 IJCARN COc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4cc(OC)ccc4O)=NN32)c(OC)c1 ZINC000020071262 569333697 /nfs/dbraw/zinc/33/36/97/569333697.db2.gz MMSMGEBPDAHJHK-BWKNWUBXSA-N 0 0 432.476 4.660 50 10 IJCARN CC1=CC2=NC(=O)/C(=C\c3cn(CCCOc4ccccc4)c4ccccc34)C(=N)N2O1 ZINC000020236390 569357374 /nfs/dbraw/zinc/35/73/74/569357374.db2.gz KFKOJVMDMPOKBX-POLMPROESA-N 0 0 426.476 4.561 50 10 IJCARN COc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OCCSc1ccc(C)cc1 ZINC000020235985 569357395 /nfs/dbraw/zinc/35/73/95/569357395.db2.gz UXFLFAQXMIDUBH-OTXCQBAASA-N 0 0 449.532 4.625 50 10 IJCARN N=C1/C(=C\c2ccc(SC3CCCCC3)o2)C(=O)N=C2SC(c3ccco3)=NN21 ZINC000020238782 569357576 /nfs/dbraw/zinc/35/75/76/569357576.db2.gz GKQXHUUMAGNIJY-ZNNJIDPUSA-N 0 0 426.523 4.965 50 10 IJCARN Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\C(=N)N3N=C(CC(C)C)SC3=NC2=O)o1 ZINC000020238963 569357629 /nfs/dbraw/zinc/35/76/29/569357629.db2.gz FVXAOYQIUZWROH-BTWTVLLVSA-N 0 0 437.481 4.828 50 10 IJCARN CCOc1ccc(-c2nc(CN3CCN(c4ccc(OC)cc4)CC3)cs2)cc1OC ZINC000057548309 569439586 /nfs/dbraw/zinc/43/95/86/569439586.db2.gz ZMXZPEOTWYEGGZ-UHFFFAOYSA-N 0 0 439.581 4.548 50 10 IJCARN COc1ccc(Cl)cc1-n1c(C)cc(C(=O)OCC(=O)N[C@@H](C)c2ccccc2)c1C ZINC000003333626 569446547 /nfs/dbraw/zinc/44/65/47/569446547.db2.gz PEYGABWYVLCJHN-INIZCTEOSA-N 0 0 440.927 4.790 50 10 IJCARN CC[n+]1c(/C=C2/Sc3ccc(C)cc3N2CCCS(=O)(=O)[O-])ccc2ccccc21 ZINC000003656565 569455798 /nfs/dbraw/zinc/45/57/98/569455798.db2.gz JQYKFSNSQTUNIY-UHFFFAOYSA-O 0 0 441.598 4.644 50 10 IJCARN O=C(C1=CN(c2ccc(Oc3ccccc3)cc2)c2ccccc2S1(=O)=O)N1CCCC1 ZINC000038655237 569465865 /nfs/dbraw/zinc/46/58/65/569465865.db2.gz VEEDXRLCMCIERF-UHFFFAOYSA-N 0 0 446.528 4.868 50 10 IJCARN Cc1ccc(NC(=O)CN2C(=O)/C(=C/c3cccc(Br)c3)SC2=S)cc1 ZINC000008765945 569474778 /nfs/dbraw/zinc/47/47/78/569474778.db2.gz MRRVQTRFWFVHLY-YBEGLDIGSA-N 0 0 447.379 4.597 50 10 IJCARN COc1ccc(-c2cc3ccc([O-])c(C[N@H+](C)Cc4ccccc4)c3oc2=O)c(OC)c1 ZINC000008791175 569476181 /nfs/dbraw/zinc/47/61/81/569476181.db2.gz BSMKPGVQPYQDBZ-UHFFFAOYSA-N 0 0 431.488 4.815 50 10 biogenic IJCARN COc1c(Cl)cc(C(=O)N(Cc2ccc(N(C)C)cc2)C[C@H]2CCCO2)cc1Cl ZINC000008846023 569478988 /nfs/dbraw/zinc/47/89/88/569478988.db2.gz RCFWIIHEYWDHBO-GOSISDBHSA-N 0 0 437.367 4.889 50 10 IJCARN Cc1c2ccc(O)c(O)c2oc(=O)c1CC(=O)NCC[C@@H](c1ccc(Cl)cc1)C(C)C ZINC000009053472 569498779 /nfs/dbraw/zinc/49/87/79/569498779.db2.gz SDDDCBNWQFDHJB-QGZVFWFLSA-N 0 0 443.927 4.655 50 10 IJCARN CCCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4ccc(C)cc4)cc3)C2=N)S1 ZINC000009122202 569504139 /nfs/dbraw/zinc/50/41/39/569504139.db2.gz NQIQANAYQIOFTA-JRCZNVDKSA-N 0 0 448.548 4.872 50 10 IJCARN O=C(NN1C(=O)/C(=C\c2cccc(OCc3ccccc3)c2)SC1=S)c1ccccc1 ZINC000009225165 569513164 /nfs/dbraw/zinc/51/31/64/569513164.db2.gz JOESXZDOLQLMBA-RCCKNPSSSA-N 0 0 446.553 4.812 50 10 IJCARN Cc1cc(/C=C2\C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)c(C)n1-c1ccc(C)c(C)c1 ZINC000009293700 569520286 /nfs/dbraw/zinc/52/02/86/569520286.db2.gz KJAHDRFWFOQJOH-WSBZGFMLSA-N 0 0 445.470 4.892 50 10 IJCARN CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)c2ccc(COc3ccccc3)o2)cc1 ZINC000069927580 569524074 /nfs/dbraw/zinc/52/40/74/569524074.db2.gz VTNVKYBCOBUAIA-HSZRJFAPSA-N 0 0 434.536 4.746 50 10 IJCARN COc1ccc(CCN2C(=O)/C(=C\c3ccc4cc(OC)ccc4n3)SC2=S)cc1 ZINC000009419389 569532556 /nfs/dbraw/zinc/53/25/56/569532556.db2.gz VWRYRRAQPQYVIE-KGENOOAVSA-N 0 0 436.558 4.696 50 10 IJCARN Cc1cc(C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c(C)n1-c1ccc(F)cc1 ZINC000009672447 569558826 /nfs/dbraw/zinc/55/88/26/569558826.db2.gz VJMSIIRILFFARW-UHFFFAOYSA-N 0 0 436.399 4.548 50 10 IJCARN COC(=O)C1=C(C)N([C@H](C)c2ccccc2)C(=O)/C1=C\c1ccc(Br)cc1 ZINC000009845948 569570937 /nfs/dbraw/zinc/57/09/37/569570937.db2.gz VJXQGQXLUJQAEQ-RMENWYJGSA-N 0 0 426.310 4.883 50 10 IJCARN COC(=O)C1=C(C)N(Cc2ccc(C)cc2)C(=O)/C1=C\c1ccc(Br)cc1 ZINC000009845881 569570972 /nfs/dbraw/zinc/57/09/72/569570972.db2.gz YRFMTONVAJDDRA-UNOMPAQXSA-N 0 0 426.310 4.630 50 10 IJCARN CCN(CC)c1ccc(CN(C)C(=O)CCn2c(-c3cccc(C)c3)n[nH]c2=S)cc1 ZINC000009932529 569573689 /nfs/dbraw/zinc/57/36/89/569573689.db2.gz HGSACFYSCAAAMC-UHFFFAOYSA-N 0 0 437.613 4.811 50 10 IJCARN Cc1ccc(N2C(=O)C(=Cc3ccc(N(C)C)cc3)C(=O)N(c3ccc(C)cc3)C2=O)cc1 ZINC000003130495 132261860 /nfs/dbraw/zinc/26/18/60/132261860.db2.gz SXQKIDLSNGUXPV-UHFFFAOYSA-N 0 0 439.515 4.953 50 10 IJCARN Cc1ccc(N2C(=O)CN(c3c(C)cccc3C)C(=O)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000005452121 132275334 /nfs/dbraw/zinc/27/53/34/132275334.db2.gz YVUYBNBLTXBORK-AREMUKBSSA-N 0 0 427.548 4.799 50 10 IJCARN CCN1c2ccccc2C=CC1=Cc1ccc2cc(C)ccc2[n+]1CCCS(=O)(=O)[O-] ZINC000006089188 132275932 /nfs/dbraw/zinc/27/59/32/132275932.db2.gz JHCNFOHIWKIKKZ-UHFFFAOYSA-O 0 0 435.569 4.608 50 10 IJCARN COc1ccc(N2CCN(C(=O)c3ccc(-c4cccc(C(F)(F)F)c4)o3)CC2)cc1 ZINC000008718699 132291533 /nfs/dbraw/zinc/29/15/33/132291533.db2.gz SHHPYQZHBMKSAU-UHFFFAOYSA-N 0 0 430.426 4.936 50 10 IJCARN CC[C@H](C)N1C(=O)C(=Cc2ccc3c(c2)CCCN3Cc2ccccc2)C(=O)NC1=S ZINC000009012614 132300660 /nfs/dbraw/zinc/30/06/60/132300660.db2.gz LYRIIAPEFWBJHG-LBSLPOPVSA-N 0 0 433.577 4.905 50 10 IJCARN O=C1c2ccccc2C(=O)C1(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccccc1 ZINC000009526052 132320237 /nfs/dbraw/zinc/32/02/37/132320237.db2.gz XUIGEWJKQSIRRO-UHFFFAOYSA-N 0 0 432.907 4.563 50 10 IJCARN CCN1CCN(c2cc(NCc3ccccc3)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000009641949 132324479 /nfs/dbraw/zinc/32/44/79/132324479.db2.gz JNRDAIVOELPSCA-UHFFFAOYSA-N 0 0 438.531 4.793 50 10 IJCARN CCN(CC)c1ccc(CN(C)C(=O)c2nn(-c3ccccc3)c(=O)c3ccccc32)cc1 ZINC000012510286 520891768 /nfs/dbraw/zinc/89/17/68/520891768.db2.gz JSYKZBXGCZWGKD-UHFFFAOYSA-N 0 0 440.547 4.504 50 10 IJCARN CCOC(=O)[C@@H]1[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N21 ZINC000035840478 521144896 /nfs/dbraw/zinc/14/48/96/521144896.db2.gz YTOHPGCXHHIYOW-DSITVLBTSA-N 0 0 449.506 4.683 50 10 IJCARN CCc1ccccc1NC=C1C(=O)N(c2ccc(I)cc2)N=C1C ZINC000017782955 521851070 /nfs/dbraw/zinc/85/10/70/521851070.db2.gz HOEAEDWGVLICEA-SFQUDFHCSA-N 0 0 431.277 4.572 50 10 IJCARN COc1cc(C=C2SC(=S)NC2=O)cc(Cl)c1OCCOc1cc(C)cc(C)c1 ZINC000015800448 521975698 /nfs/dbraw/zinc/97/56/98/521975698.db2.gz ULLBGOIUFVBQNS-WQRHYEAKSA-N 0 0 449.981 4.912 50 10 IJCARN CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)CSc2ccc3ccccc3n2)cc1 ZINC000012606103 522174269 /nfs/dbraw/zinc/17/42/69/522174269.db2.gz RGEGNHKGOKVFAQ-JOCHJYFZSA-N 0 0 435.593 4.601 50 10 IJCARN CN(C)c1ccc(CNC(=O)CN2CCC(c3nc4cc(Cl)ccc4s3)CC2)cc1 ZINC000012585786 522189368 /nfs/dbraw/zinc/18/93/68/522189368.db2.gz PYYPSSOURDYUHF-UHFFFAOYSA-N 0 0 443.016 4.512 50 10 IJCARN COc1ccc(N2CCN(C(=O)c3sc(-c4ccccc4Cl)nc3C)CC2)cc1 ZINC000012324258 524420648 /nfs/dbraw/zinc/42/06/48/524420648.db2.gz HYPWRXNEUYONQR-UHFFFAOYSA-N 0 0 427.957 4.743 50 10 IJCARN CCCN1CCCc2cc(CN(CCOC)C(=S)Nc3cccc(OC)c3)ccc21 ZINC000003057218 534915410 /nfs/dbraw/zinc/91/54/10/534915410.db2.gz QFOOSKXZTDNXPQ-UHFFFAOYSA-N 0 0 427.614 4.703 50 10 IJCARN CCCN1c2ccccc2C(=C2SC(C(=O)OC)=C(C(=O)OC)S2)C(=S)C1(C)C ZINC000008836809 535003407 /nfs/dbraw/zinc/00/34/07/535003407.db2.gz SYYWPNCFTAGNOA-UHFFFAOYSA-N 0 0 449.619 4.771 50 10 IJCARN COc1ccc(N2COc3c(Cl)cc4c5c(c(=O)oc4c3C2)CCCC5)cc1OC ZINC000009293329 536706612 /nfs/dbraw/zinc/70/66/12/536706612.db2.gz WMPXRNRYUKDMCN-UHFFFAOYSA-N 0 0 427.884 4.699 50 10 IJCARN CCOC(=O)c1cc(CC)sc1NC(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1 ZINC000001781788 555714684 /nfs/dbraw/zinc/71/46/84/555714684.db2.gz AROOLTXGDLOMKW-UHFFFAOYSA-N 0 0 435.501 4.805 50 10 IJCARN CCN(CC)c1ccc([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)cc1 ZINC000002874333 555851339 /nfs/dbraw/zinc/85/13/39/555851339.db2.gz JFCVVGAXFXJOAU-QFIPXVFZSA-N 0 0 435.553 4.551 50 10 IJCARN COc1ccc(OCCCOc2ccc(Cl)cc2C=C2SC(=S)NC2=O)cc1 ZINC000002878605 555853622 /nfs/dbraw/zinc/85/36/22/555853622.db2.gz RUPSYQFWRFUBPD-LDADJPATSA-N 0 0 435.954 4.685 50 10 IJCARN COc1ccc(C(=O)N[C@@H](c2cccc([N+](=O)[O-])c2)c2c(O)ccc3ccccc32)cc1 ZINC000002978810 555871036 /nfs/dbraw/zinc/87/10/36/555871036.db2.gz MPODPTVQPUEVBE-DEOSSOPVSA-N 0 0 428.444 4.982 50 10 IJCARN CN1C(=O)/C(=C/c2ccc(OCCOc3cccc(C(F)(F)F)c3)cc2)SC1=S ZINC000003005365 555878435 /nfs/dbraw/zinc/87/84/35/555878435.db2.gz GVJSNOSCOWPTID-BOPFTXTBSA-N 0 0 439.480 4.994 50 10 IJCARN CC(C)CCC[C@H](C)NC(=O)c1c(N)n(-c2ccc(N)cc2)c2nc3ccccc3nc12 ZINC000006150542 556078309 /nfs/dbraw/zinc/07/83/09/556078309.db2.gz CYMUVTQDFSVYJC-INIZCTEOSA-N 0 0 430.556 4.683 50 10 IJCARN CCN1C(=O)/C(=C\c2ccc(-c3ccc(I)cc3)o2)SC1=S ZINC000006470595 556090343 /nfs/dbraw/zinc/09/03/43/556090343.db2.gz FENZKTBTKXVYOA-NTEUORMPSA-N 0 0 441.315 4.772 50 10 IJCARN N=C1/C(=C\c2ccc(Cl)cc2)C(=O)N=C2SC(SCCOc3ccccc3)=NN21 ZINC000008411259 556167047 /nfs/dbraw/zinc/16/70/47/556167047.db2.gz AQTJAQOGNKUOIC-QNISKULHSA-N 0 0 442.953 4.729 50 10 IJCARN COc1ccc(-c2cc(=O)oc3c2ccc(O)c3CNc2ccc(OC)c(OC)c2)cc1 ZINC000008741365 556206951 /nfs/dbraw/zinc/20/69/51/556206951.db2.gz GNUPBIPOPOHZRY-UHFFFAOYSA-N 0 0 433.460 4.804 50 10 IJCARN COc1ccc(CCN2C(=O)/C(=C\c3c(F)cccc3Cl)SC2=S)cc1OC ZINC000008819065 556218368 /nfs/dbraw/zinc/21/83/68/556218368.db2.gz QSZJAKVZUNODTQ-WOJGMQOQSA-N 0 0 437.945 4.940 50 10 IJCARN CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)NCCc3ccccc3)C2=O)cc1 ZINC000008836883 556226040 /nfs/dbraw/zinc/22/60/40/556226040.db2.gz BYHACMAKZXSDNZ-FXBPSFAMSA-N 0 0 438.618 4.589 50 10 IJCARN CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)SC1=S ZINC000009046500 556243178 /nfs/dbraw/zinc/24/31/78/556243178.db2.gz DYCQAMZWHGPUDS-RIYZIHGNSA-N 0 0 439.312 4.838 50 10 IJCARN CCN(CC)c1ccc(/C=C2\SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000013713695 556285697 /nfs/dbraw/zinc/28/56/97/556285697.db2.gz DHZKFUXNBBDWOX-NDENLUEZSA-N 0 0 426.563 4.663 50 10 IJCARN O=C1N=C(N2CCCCCC2)S/C1=C1/c2ccccc2N(Cc2ccc(F)cc2)C1=O ZINC000013799689 556310247 /nfs/dbraw/zinc/31/02/47/556310247.db2.gz ZMMNBXMWPPMJDX-MRCUWXFGSA-N 0 0 435.524 4.589 50 10 IJCARN COc1cc(C=C2SC(=S)NC2=O)cc(Cl)c1OCCOc1ccc(C)c(C)c1 ZINC000013893838 556328295 /nfs/dbraw/zinc/32/82/95/556328295.db2.gz BAPVDQRSMRMYLV-WQRHYEAKSA-N 0 0 449.981 4.912 50 10 IJCARN CCCCC1=NN2C(=NC(=O)/C(=C\c3ccc(-c4ccc(C(=O)OC)cc4)o3)C2=N)S1 ZINC000032640988 556412065 /nfs/dbraw/zinc/41/20/65/556412065.db2.gz HOAPUOPNDAJNED-OMLAYDHKSA-N 0 0 436.493 4.543 50 10 IJCARN CCc1ccccc1-n1c(C)cc(/C=C2/C(=N)N3N=C(c4ccco4)SC3=NC2=O)c1C ZINC000004405268 556433850 /nfs/dbraw/zinc/43/38/50/556433850.db2.gz BMQJGXVAWMZAIP-LCQIMXFNSA-N 0 0 443.532 4.917 50 10 IJCARN COc1cc(/C=C2/SC(=S)N(c3ccccc3F)C2=O)cc(Br)c1O ZINC000015012178 556483722 /nfs/dbraw/zinc/48/37/22/556483722.db2.gz LFMVKIQAIACRBO-RIYZIHGNSA-N 0 0 440.315 4.708 50 10 IJCARN CC1=NN(c2cccc(C)c2)C(=O)/C1=C\c1ccccc1OCC(=O)Nc1ccccc1 ZINC000015930877 556565091 /nfs/dbraw/zinc/56/50/91/556565091.db2.gz DUGYMTGJYYGZJU-KQWNVCNZSA-N 0 0 425.488 4.819 50 10 IJCARN CC(=O)[C@@H]1[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(F)ccc3N12 ZINC000015999228 556572450 /nfs/dbraw/zinc/57/24/50/556572450.db2.gz BEXVXZJFNJFRKD-CCDWMCETSA-N 0 0 437.470 4.848 50 10 IJCARN CCc1ccc(-n2c(C)cc(/C=C3/C(=N)N4N=C(c5ccco5)SC4=NC3=O)c2C)cc1 ZINC000033714656 556626117 /nfs/dbraw/zinc/62/61/17/556626117.db2.gz HIPBLCUHSJZYQK-QGUUBAPPSA-N 0 0 443.532 4.917 50 10 IJCARN Cc1csc(NC(=O)CCCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)n1 ZINC000017137781 556669378 /nfs/dbraw/zinc/66/93/78/556669378.db2.gz OAFJDAWRWMPEIA-ZROIWOOFSA-N 0 0 437.999 4.725 50 10 IJCARN CC(=C\c1ccccc1)/C=C1\SC(=S)N(CCC(=O)Nc2nc(C)cs2)C1=O ZINC000017195889 556672686 /nfs/dbraw/zinc/67/26/86/556672686.db2.gz YKFHHFLMIQNQAY-VKDWSQHSSA-N 0 0 429.592 4.628 50 10 IJCARN O=C(COc1ccc(Cl)cc1Cl)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000005217351 556740999 /nfs/dbraw/zinc/74/09/99/556740999.db2.gz RXQCUWLCSFZNCN-UHFFFAOYSA-N 0 0 426.255 4.786 50 10 IJCARN Cc1ccc(OCCOc2ccccc2/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)cc1 ZINC000013809936 556744138 /nfs/dbraw/zinc/74/41/38/556744138.db2.gz LAHHEWKYWZMEIP-VHARHKTESA-N 0 0 448.548 4.728 50 10 IJCARN Oc1c([C@@H](c2cccc(Br)c2)N2CCOCC2)cc(Cl)c2cccnc12 ZINC000019898702 556941167 /nfs/dbraw/zinc/94/11/67/556941167.db2.gz WERYKJPMSICEQW-LJQANCHMSA-N 0 0 433.733 4.778 50 10 IJCARN CCCCC1=NN2C(=NC(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C2=N)S1 ZINC000015837858 556986108 /nfs/dbraw/zinc/98/61/08/556986108.db2.gz WQISOYDPIAJEKI-JTKJEDPUSA-N 0 0 437.481 4.973 50 10 IJCARN Cc1cc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccc(Cl)cc32)ccc1F ZINC000049003950 557091978 /nfs/dbraw/zinc/09/19/78/557091978.db2.gz GUKWIKZKUOLZFM-UHFFFAOYSA-N 0 0 434.920 4.567 50 10 IJCARN CCOc1ccc(NC2=NC(=O)C(=Cc3ccc(N(C)C)c(Br)c3)S2)cc1 ZINC000018193710 557247222 /nfs/dbraw/zinc/24/72/22/557247222.db2.gz BANSOIKWSAWXPR-PDGQHHTCSA-N 0 0 446.370 4.996 50 10 IJCARN CCOc1cc(/C=C2\C(=N)N3N=C(CC)SC3=NC2=O)ccc1OCc1ccccc1 ZINC000033329959 557333226 /nfs/dbraw/zinc/33/32/26/557333226.db2.gz VWEVMSPTHSDUEN-WMUNWQNWSA-N 0 0 434.521 4.693 50 10 IJCARN CCOc1ccc(NC=C2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)cc1 ZINC000102655822 557361671 /nfs/dbraw/zinc/36/16/71/557361671.db2.gz SPCSHEDARHDARD-JWGURIENSA-N 0 0 428.448 4.740 50 10 IJCARN Cc1cc(NC(=O)CSc2ncc(-c3ccc(Br)cc3)n2CC(C)C)no1 ZINC000044085831 568747343 /nfs/dbraw/zinc/74/73/43/568747343.db2.gz BVBGODPDOWYYGG-UHFFFAOYSA-N 0 0 449.374 4.996 50 10 IJCARN CC(C)NC(=O)CSc1ncc(-c2ccc(Br)cc2)n1Cc1ccccc1 ZINC000044086410 568747899 /nfs/dbraw/zinc/74/78/99/568747899.db2.gz SGAJUURBCORNLG-UHFFFAOYSA-N 0 0 444.398 4.978 50 10 IJCARN COc1ccc(C(=O)c2coc3ccc(O)c(CN4CCO[C@H](c5ccccc5)C4)c23)cc1 ZINC000218477824 568758770 /nfs/dbraw/zinc/75/87/70/568758770.db2.gz INVCXROTAOKOJH-VWLOTQADSA-N 0 0 443.499 4.952 50 10 IJCARN CCN(CC)c1ccc(N2C(=O)/C(=C/c3cccc(OC)c3OC)SC2=S)cc1 ZINC000001301445 568779042 /nfs/dbraw/zinc/77/90/42/568779042.db2.gz SPCXDEAEHZXQFF-RGEXLXHISA-N 0 0 428.579 4.956 50 10 IJCARN O=C(CCCCCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1ccc(O)cc1 ZINC000001908813 568919657 /nfs/dbraw/zinc/91/96/57/568919657.db2.gz DLLZCQXLKNDELT-CYVLTUHYSA-N 0 0 426.563 4.793 50 10 IJCARN CCN(CC)c1ccc(CNC(=O)[C@H]2CCCN(c3ccnc(-c4ccccc4)n3)C2)cc1 ZINC000064929182 568987909 /nfs/dbraw/zinc/98/79/09/568987909.db2.gz VDKXKJCEGRVKRY-QHCPKHFHSA-N 0 0 443.595 4.523 50 10 IJCARN C[C@@H](NC(=O)NCc1ccc(N(C)C)cc1)c1ccc(NC(=O)Nc2ccccc2)cc1 ZINC000036393280 569098370 /nfs/dbraw/zinc/09/83/70/569098370.db2.gz HZNTXKPKYMDLPW-GOSISDBHSA-N 0 0 431.540 4.957 50 10 IJCARN O=C(C1=CN(c2ccc(F)c(Cl)c2)c2cc(Cl)ccc2S1(=O)=O)N1CCCC1 ZINC000065096282 569104108 /nfs/dbraw/zinc/10/41/08/569104108.db2.gz DQTCFBCHHVVKSG-UHFFFAOYSA-N 0 0 441.311 4.522 50 10 IJCARN Cc1c([O-])c(C[N@H+]2CCC[C@@H](C)C2)cc2c(-c3cc4ccccc4oc3=O)cc(=O)oc12 ZINC000002158790 569187668 /nfs/dbraw/zinc/18/76/68/569187668.db2.gz BKKAOFOFKUVIMN-OAHLLOKOSA-N 0 0 431.488 4.812 50 10 biogenic IJCARN COc1ccc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4cc(OC)ccc4O)=NN32)cc1 ZINC000020071329 569333666 /nfs/dbraw/zinc/33/36/66/569333666.db2.gz SFCZNIANLAOCEM-PXDATVDWSA-N 0 0 432.476 4.660 50 10 IJCARN O=[N+]([O-])c1cc(C2Nc3cccc4cccc(c43)N2)ccc1N1CCC2(CC1)OCCO2 ZINC000096191661 569386215 /nfs/dbraw/zinc/38/62/15/569386215.db2.gz PENDRDKQIRRISY-UHFFFAOYSA-N 0 0 432.480 4.628 50 10 IJCARN CCN(CC)c1ccc(/C=C2\SC(=O)N(CN(C)c3ccc(OC)cc3)C2=O)cc1 ZINC000096582089 569401803 /nfs/dbraw/zinc/40/18/03/569401803.db2.gz BSXAOQQYQUHMLU-QNGOZBTKSA-N 0 0 425.554 4.672 50 10 IJCARN CCCn1c2ccccc2nc1SCC1=S=C2N(CCC)c3ccccc3N2C1=O ZINC000334157808 569402128 /nfs/dbraw/zinc/40/21/28/569402128.db2.gz SOWPMJXJCHRIJU-UHFFFAOYSA-N 0 0 436.606 4.808 50 10 IJCARN Cc1cc(C(=O)COC(=O)CCC2CCCCC2)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000002646137 569414233 /nfs/dbraw/zinc/41/42/33/569414233.db2.gz ZKOMLRFNQUKVDN-UHFFFAOYSA-N 0 0 425.525 4.952 50 10 IJCARN O=c1cc(-c2ccccc2)c2ccc([O-])c(C[NH2+]C3CCN(Cc4ccccc4)CC3)c2o1 ZINC000057151308 569429949 /nfs/dbraw/zinc/42/99/49/569429949.db2.gz SZUKKKVPGLTWPD-UHFFFAOYSA-N 0 0 440.543 4.920 50 10 IJCARN Cc1cc(C(=O)COc2ccc(S(C)(=O)=O)cc2)c(C)n1-c1ccc(F)c(Cl)c1 ZINC000057485224 569436336 /nfs/dbraw/zinc/43/63/36/569436336.db2.gz PVCHXZSLUNHLEN-UHFFFAOYSA-N 0 0 435.904 4.552 50 10 IJCARN Cc1cc(C(=O)COC(=O)COc2cccc3c2OC(C)(C)C3)c(C)n1-c1ccccc1 ZINC000003297715 569444871 /nfs/dbraw/zinc/44/48/71/569444871.db2.gz VUEGRLNUXBKKDF-UHFFFAOYSA-N 0 0 433.504 4.613 50 10 IJCARN CCCN1CCCc2cc(CN(CCOC)C(=S)Nc3ccc(OC)cc3)ccc21 ZINC000003585111 569454480 /nfs/dbraw/zinc/45/44/80/569454480.db2.gz SFWSFJNWDPBBEZ-UHFFFAOYSA-N 0 0 427.614 4.703 50 10 IJCARN C[C@@H]1C[C@@H](C)C[NH+](Cc2c([O-])ccc3c(-c4cc5ccccc5oc4=O)cc(=O)oc32)C1 ZINC000008968961 569491952 /nfs/dbraw/zinc/49/19/52/569491952.db2.gz CGYBCGQMQSDUJC-HZPDHXFCSA-N 0 0 431.488 4.750 50 10 biogenic IJCARN COc1cc(C=C2SC(=S)NC2=O)ccc1OCCCOc1ccc(C)c(C)c1 ZINC000008984929 569494741 /nfs/dbraw/zinc/49/47/41/569494741.db2.gz BUISGBIVUVZQCP-DEDYPNTBSA-N 0 0 429.563 4.649 50 10 IJCARN COC(=O)[C@@H]1[C@H](c2ccc(C)cc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N21 ZINC000009015733 569496769 /nfs/dbraw/zinc/49/67/69/569496769.db2.gz GHHJGXVNRJTYMV-DSITVLBTSA-N 0 0 449.506 4.601 50 10 IJCARN CSc1ccc(/C=C2/C(=N)N3N=C(Cc4ccc(Cl)cc4)SC3=NC2=O)cc1 ZINC000009191875 569510677 /nfs/dbraw/zinc/51/06/77/569510677.db2.gz BAKGFLPARULIPU-OXMFYWCOSA-N 0 0 426.954 4.924 50 10 IJCARN O=C1S/C(=C/c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)C(=O)N1Cc1ccccc1F ZINC000009233139 569513865 /nfs/dbraw/zinc/51/38/65/569513865.db2.gz ISVYMBSFQWUPLR-DEDYPNTBSA-N 0 0 441.484 4.961 50 10 IJCARN Cc1ccc(Sc2ccc(/C=C3/C(=N)N4N=C(c5cccnc5)SC4=NC3=O)o2)cc1 ZINC000009281767 569518633 /nfs/dbraw/zinc/51/86/33/569518633.db2.gz DQHSCXROZBGPAE-MQIWZSEOSA-N 0 0 445.529 4.802 50 10 IJCARN CCOC(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@@H]1CC(c3ccccc3O)=NN12 ZINC000009420602 569532649 /nfs/dbraw/zinc/53/26/49/569532649.db2.gz GDZLYQBTCCCNGF-IBGZPJMESA-N 0 0 441.915 4.538 50 10 IJCARN CCOC(=O)c1ccccc1NC(=O)CSc1ncc(-c2ccc(Cl)cc2)n1C ZINC000009572261 569547690 /nfs/dbraw/zinc/54/76/90/569547690.db2.gz NHPJHVTYGLGPMJ-UHFFFAOYSA-N 0 0 429.929 4.648 50 10 IJCARN Cc1ccccc1Cn1cc(/C=C2/C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)c2ccccc21 ZINC000009730819 569564483 /nfs/dbraw/zinc/56/44/83/569564483.db2.gz BDWHTHHOKYGGIU-IWIPYMOSSA-N 0 0 449.510 4.660 50 10 IJCARN COc1cc(C=C2C(=O)OC(c3ccccc3)OC2=O)ccc1OCc1ccccc1F ZINC000009805587 569568793 /nfs/dbraw/zinc/56/87/93/569568793.db2.gz MSPRZXBTPVUFDV-UHFFFAOYSA-N 0 0 434.419 4.596 50 10 IJCARN CC(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1CC(c3cc(Cl)ccc3O)=NN12 ZINC000010214115 569579120 /nfs/dbraw/zinc/57/91/20/569579120.db2.gz KAQWUMLTSKRJFH-LJQANCHMSA-N 0 0 446.334 4.581 50 10 IJCARN COc1ccc(-c2cc(=O)oc3c2ccc2c3CN(c3ccc4c(c3)OCCO4)CO2)cc1 ZINC000002121193 132248140 /nfs/dbraw/zinc/24/81/40/132248140.db2.gz UVGDALBZJSIMPO-UHFFFAOYSA-N 0 0 443.455 4.596 50 10 biogenic IJCARN COc1cccc(Nc2cc(N3CCC(=O)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1 ZINC000002494272 132254849 /nfs/dbraw/zinc/25/48/49/132254849.db2.gz ABNOAQRICWNBRJ-UHFFFAOYSA-N 0 0 439.471 4.961 50 10 IJCARN CCCCNc1cc(N2CCN(C(=O)OCC)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000009641599 132324372 /nfs/dbraw/zinc/32/43/72/132324372.db2.gz VPBNYNSTFQGJMA-UHFFFAOYSA-N 0 0 448.523 4.530 50 10 IJCARN CCC(=O)OCCNc1cc(N2C[C@H](C)C[C@H](C)C2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000009641374 132324407 /nfs/dbraw/zinc/32/44/07/132324407.db2.gz RUCUEZBJAOBDPY-IYBDPMFKSA-N 0 0 447.535 4.887 50 10 IJCARN CCOC(=O)[C@H]1CCCN(c2cc(NC(C)C)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000009641755 132324465 /nfs/dbraw/zinc/32/44/65/132324465.db2.gz NKLZMZVUKNCPNC-HNNXBMFYSA-N 0 0 433.508 4.639 50 10 IJCARN O=C(CCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)N1CCCc2ccccc21 ZINC000013482517 132347154 /nfs/dbraw/zinc/34/71/54/132347154.db2.gz YLNZNACDUZDMCT-XMHGGMMESA-N 0 0 442.993 4.911 50 10 aggregator IJCARN CCC(=O)Oc1ccc(/C=C2\C(=O)N(c3cccc(C(F)(F)F)c3)N=C2C)cc1OC ZINC000012418374 521232592 /nfs/dbraw/zinc/23/25/92/521232592.db2.gz DMZGKLFFOTZSQA-YVLHZVERSA-N 0 0 432.398 4.836 50 10 IJCARN COc1c(Cl)cc(/C=C2/C(=N)N3N=C(c4ccccc4)SC3=NC2=O)cc1Cl ZINC000015800484 521836298 /nfs/dbraw/zinc/83/62/98/521836298.db2.gz AXHNQEMYMUPZDP-FQSQMWCKSA-N 0 0 431.304 4.669 50 10 IJCARN CN(C)c1ccc([C@H](CNC(=O)Cc2ccc(Cl)cc2)N2CCc3ccccc32)cc1 ZINC000021042695 522246725 /nfs/dbraw/zinc/24/67/25/522246725.db2.gz NEJJLVIQOGLGBY-VWLOTQADSA-N 0 0 433.983 4.869 50 10 IJCARN Cc1cc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c(C)n1-c1ccc(F)cc1 ZINC000012624857 524196120 /nfs/dbraw/zinc/19/61/20/524196120.db2.gz XGFGCJRXNVEBSC-UHFFFAOYSA-N 0 0 445.834 4.590 50 10 IJCARN Cc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ccccc3C(F)(F)F)C2=O)cc1 ZINC000001183975 525961082 /nfs/dbraw/zinc/96/10/82/525961082.db2.gz PLEAUXRLRMZOFR-YBEGLDIGSA-N 0 0 436.480 4.854 50 10 IJCARN Cc1cc(C(=O)COc2ccc(Cl)cc2C(N)=O)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000012653280 526213096 /nfs/dbraw/zinc/21/30/96/526213096.db2.gz FIOSDKZCKACUAH-UHFFFAOYSA-N 0 0 448.853 4.710 50 10 IJCARN Cn1c(-c2ccc(-c3ccccc3)cc2)cnc1SCC(=O)Nc1sccc1C(N)=O ZINC000012531889 527016706 /nfs/dbraw/zinc/01/67/06/527016706.db2.gz IHRJYMJHWZUMFM-UHFFFAOYSA-N 0 0 448.573 4.645 50 10 IJCARN Cc1ccc2[nH]c(=O)c(/C=C3\SC(=S)N(Cc4ccccc4Cl)C3=O)cc2c1 ZINC000001128084 555642521 /nfs/dbraw/zinc/64/25/21/555642521.db2.gz OYYDNXCESURZKE-ZDLGFXPLSA-N 0 0 426.950 4.891 50 10 IJCARN COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)c1C ZINC000001153187 555657579 /nfs/dbraw/zinc/65/75/79/555657579.db2.gz ZZMOWIYWMSOANR-FYJGNVAPSA-N 0 0 430.464 4.817 50 10 IJCARN COc1cc(C=C2C(=O)OC3(CCCCC3)OC2=O)ccc1OCc1ccccc1F ZINC000002064095 555733119 /nfs/dbraw/zinc/73/31/19/555733119.db2.gz TWDFPALMSOLYPB-UHFFFAOYSA-N 0 0 426.440 4.557 50 10 IJCARN O=C1NC(=S)NC(=O)C1=Cc1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 ZINC000002355799 555771440 /nfs/dbraw/zinc/77/14/40/555771440.db2.gz AHWXZGGAFQTGEK-UHFFFAOYSA-N 0 0 430.316 4.751 50 10 IJCARN Cc1cc2c3c(c1)[C@@](C)(c1ccccc1)CC(C)(C)N3C(=O)C2=C1SC(=S)NC1=O ZINC000002442040 555779413 /nfs/dbraw/zinc/77/94/13/555779413.db2.gz XGGXKKBPFRZYPT-SWXYAQJLSA-N 0 0 434.586 4.689 50 10 IJCARN CCOc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(Cl)c1OCc1ccc(F)cc1 ZINC000002812771 555827886 /nfs/dbraw/zinc/82/78/86/555827886.db2.gz OZMNMVOXTIPBIH-ZDLGFXPLSA-N 0 0 448.903 4.563 50 10 IJCARN CCOc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OCCOc1ccc(C)c(C)c1 ZINC000002958105 555867067 /nfs/dbraw/zinc/86/70/67/555867067.db2.gz DSCMOBQUGPLDQS-KGENOOAVSA-N 0 0 443.590 4.991 50 10 IJCARN O=C1/C(=C\c2cccn2-c2cccc([N+](=O)[O-])c2)SC(=S)N1c1ccc(F)cc1 ZINC000002991778 555875142 /nfs/dbraw/zinc/87/51/42/555875142.db2.gz QRBCWLRVHMPRDT-LDADJPATSA-N 0 0 425.466 4.930 50 10 IJCARN CN(C)c1ccc(/C=C2/SC(=S)N(CNc3ccc(Br)cc3)C2=O)cc1 ZINC000097371847 556116396 /nfs/dbraw/zinc/11/63/96/556116396.db2.gz YXZSMNVVYOQILC-GZTJUZNOSA-N 0 0 448.411 4.786 50 10 IJCARN COc1cc(/C=C2/SC(=S)N(C)C2=O)cc(Cl)c1OCCOc1ccc(C)cc1 ZINC000002959972 556151284 /nfs/dbraw/zinc/15/12/84/556151284.db2.gz ZZYYVYVMNCWOAH-LDADJPATSA-N 0 0 449.981 4.946 50 10 IJCARN CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3nc(C)cs3)C2=O)cc1 ZINC000013775160 556307198 /nfs/dbraw/zinc/30/71/98/556307198.db2.gz NXJWCTYXTKCTPT-WJDWOHSUSA-N 0 0 431.608 4.634 50 10 IJCARN COC(=O)C1=C(C)N(Cc2ccco2)C(=O)/C1=C\c1cc(C)n(-c2ccccc2C)c1C ZINC000014009536 556354474 /nfs/dbraw/zinc/35/44/74/556354474.db2.gz JJSDAJSEUWSAMA-HMAPJEAMSA-N 0 0 430.504 4.868 50 10 IJCARN Cc1cc(C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)c(C)n1-c1ccc(C(C)C)cc1 ZINC000027807277 556433087 /nfs/dbraw/zinc/43/30/87/556433087.db2.gz WQYGSYMXWCWBPF-UHFFFAOYSA-N 0 0 428.536 4.726 50 10 IJCARN COc1ccc2c(CC(=O)OCC(=O)c3cc(C)n(-c4ccc(F)cc4)c3C)coc2c1 ZINC000013017540 556438599 /nfs/dbraw/zinc/43/85/99/556438599.db2.gz ZJCAHHUBOPFPGE-UHFFFAOYSA-N 0 0 435.451 4.957 50 10 IJCARN CCN(CC)c1ccc(CN(C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccn2)cc1 ZINC000028292993 556450785 /nfs/dbraw/zinc/45/07/85/556450785.db2.gz BMAZEWULBABYDU-UHFFFAOYSA-N 0 0 449.551 4.801 50 10 IJCARN Cc1cc(C(=O)COC(=O)c2cc(F)c(F)cc2Cl)c(C)n1-c1ccc2c(c1)OCO2 ZINC000013145354 556487505 /nfs/dbraw/zinc/48/75/05/556487505.db2.gz XBWAFTJGQCBSMK-UHFFFAOYSA-N 0 0 447.821 4.794 50 10 IJCARN Cc1cc(C(=O)OCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c(C)n1-c1ccccc1 ZINC000013523025 556512140 /nfs/dbraw/zinc/51/21/40/556512140.db2.gz KRVHCEGPVQBBOG-WXLHYIFQSA-N 0 0 434.580 4.972 50 10 IJCARN O=C(Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000015799389 556552446 /nfs/dbraw/zinc/55/24/46/556552446.db2.gz QFHXRKSDIWGJDO-UHFFFAOYSA-N 0 0 438.395 4.883 50 10 IJCARN CCc1ccc(OCCCOc2ccc(C=C3SC(=S)NC3=O)cc2OC)cc1 ZINC000015857137 556557987 /nfs/dbraw/zinc/55/79/87/556557987.db2.gz JHYDUPGJWNHSED-XSFVSMFZSA-N 0 0 429.563 4.594 50 10 IJCARN C[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(I)ccc2O)N3)C1 ZINC000016193303 556589268 /nfs/dbraw/zinc/58/92/68/556589268.db2.gz DQWDDBJOPSWDKP-ANRSDYALSA-N 0 0 440.306 4.612 50 10 IJCARN CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C)C2=O)cc1F ZINC000016729175 556631028 /nfs/dbraw/zinc/63/10/28/556631028.db2.gz BYXHFDUWYYOLNJ-UNOMPAQXSA-N 0 0 439.537 4.908 50 10 IJCARN COc1ccc2c3ccc(OCc4cc(OC)c(OC)c(OC)c4)c(C)c3oc(=O)c2c1 ZINC000011866583 556666767 /nfs/dbraw/zinc/66/67/67/556666767.db2.gz IPNDHBZONHLCAP-UHFFFAOYSA-N 0 0 436.460 4.868 50 10 biogenic IJCARN CN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)c2cc(-c3ccc(Cl)cc3)on2)cc1 ZINC000011917547 556674790 /nfs/dbraw/zinc/67/47/90/556674790.db2.gz HZMZEZTZXBXDLQ-NRFANRHFSA-N 0 0 439.943 4.882 50 10 IJCARN COC(=O)C1=C(C(=O)OC)[C@H](c2ccccc2)N(c2ccc(OC)cc2)[C@@H]1c1ccccc1 ZINC000018054011 556682482 /nfs/dbraw/zinc/68/24/82/556682482.db2.gz RHPRKMPFXMHCCZ-PLQXJYEYSA-N 0 0 443.499 4.640 50 10 IJCARN COc1cc(/C=C2\SC(=S)N(c3ccc(F)c(Cl)c3)C2=O)cc(OC)c1OC ZINC000013778818 556731746 /nfs/dbraw/zinc/73/17/46/556731746.db2.gz LSSLTFXYNOUWOW-PXNMLYILSA-N 0 0 439.917 4.911 50 10 IJCARN COc1cc([C@@H](c2cc(Cl)c3cccnc3c2[O-])[NH+]2CCCC2)cc(OC)c1OC ZINC000019681922 556841600 /nfs/dbraw/zinc/84/16/00/556841600.db2.gz SNNZYJRGHYJZQK-NRFANRHFSA-N 0 0 428.916 4.805 50 10 IJCARN N=C1/C(=C/c2ccccc2OCc2ccccc2)C(=O)N=C2SC(c3ccccc3)=NN21 ZINC000015800423 556985701 /nfs/dbraw/zinc/98/57/01/556985701.db2.gz XKXNOEPRQJTRDK-ARJKYRGMSA-N 0 0 438.512 4.933 50 10 IJCARN CCOC(=O)c1c(C)oc2c1c([C@@H](c1cccnc1)N1CCOCC1)c(O)c1ccccc21 ZINC000023224622 557075038 /nfs/dbraw/zinc/07/50/38/557075038.db2.gz QEAFXEGZLCSZLA-HSZRJFAPSA-N 0 0 446.503 4.593 50 10 IJCARN O=C(C1=CN(c2ccc(Cl)c(Cl)c2)c2cc(F)ccc2S1(=O)=O)N1CCCC1 ZINC000048988647 557083059 /nfs/dbraw/zinc/08/30/59/557083059.db2.gz ZGCIUQVKXLGMKO-UHFFFAOYSA-N 0 0 441.311 4.522 50 10 IJCARN COC(=O)c1cccc2c1N[C@H](c1cc3c(cc1Br)OCO3)[C@@H]1CC=C[C@H]21 ZINC000008926966 557126846 /nfs/dbraw/zinc/12/68/46/557126846.db2.gz YOIPCGLGFSOBCT-YZRASEIHSA-N 0 0 428.282 4.791 50 10 IJCARN CC(NCCc1c[nH]c2ccc(F)cc12)=C1C(=O)N(c2nc3ccccc3s2)N=C1C ZINC000100423023 557402446 /nfs/dbraw/zinc/40/24/46/557402446.db2.gz RJEZTUQTZPBOHW-BKUYFWCQSA-N 0 0 433.512 4.746 50 10 IJCARN CN(C)c1ccc([C@H]2CC(c3ccccc3Cl)=NN2S(=O)(=O)c2ccccc2)cc1 ZINC000408525569 557414175 /nfs/dbraw/zinc/41/41/75/557414175.db2.gz CJQLONOAOOTTQA-HSZRJFAPSA-N 0 0 439.968 4.946 50 10 IJCARN CC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1=CNc1ccc2[nH]c(=O)[nH]c2c1 ZINC000106257713 557525882 /nfs/dbraw/zinc/52/58/82/557525882.db2.gz UERYBKMRQMLAIT-YRNVUSSQSA-N 0 0 436.686 4.535 50 10 IJCARN COC(=O)C1=C(C)N([C@H](C)c2ccccc2)C(=O)/C1=C\c1cccc(Br)c1 ZINC000001160941 568664307 /nfs/dbraw/zinc/66/43/07/568664307.db2.gz SLKVWHCVHVPJEC-RMENWYJGSA-N 0 0 426.310 4.883 50 10 IJCARN Cc1ccc(Sc2ccc(/C=C3/C(=N)N4N=C(C(F)(F)F)SC4=NC3=O)o2)cc1 ZINC000015822951 568840064 /nfs/dbraw/zinc/84/00/64/568840064.db2.gz MCIXODMMNYJSSK-KLMXXLHHSA-N 0 0 436.440 4.921 50 10 IJCARN CCN(CC)c1ccc(CNC(=O)C2CCN(c3cc(-c4ccccc4)ncn3)CC2)cc1 ZINC000064872616 568978114 /nfs/dbraw/zinc/97/81/14/568978114.db2.gz AIOUOCSDIPXKHI-UHFFFAOYSA-N 0 0 443.595 4.523 50 10 IJCARN CCc1ccc(-n2nc(C)c3c2nc(C)cc3C(=O)NCc2ccc(N(C)C)cc2)cc1 ZINC000006902094 569105648 /nfs/dbraw/zinc/10/56/48/569105648.db2.gz PVIIANFMJLVIEW-UHFFFAOYSA-N 0 0 427.552 4.596 50 10 IJCARN CCOC(=O)N1CCC2(CC1)N=C(c1ccc(C)cc1)C[C@H](c1cc(Cl)ccc1O)N2 ZINC000065297949 569131783 /nfs/dbraw/zinc/13/17/83/569131783.db2.gz ZDBLLLZVTABJFV-OAQYLSRUSA-N 0 0 441.959 4.826 50 10 biogenic IJCARN CC(=O)N1CCC2(CC1)N=C(c1ccc(Cl)cc1)C[C@@H](c1cc(Cl)ccc1O)N2 ZINC000065297977 569131875 /nfs/dbraw/zinc/13/18/75/569131875.db2.gz YYNSZORPDVVHJI-FQEVSTJZSA-N 0 0 432.351 4.561 50 10 biogenic IJCARN CCOC(=O)N1CCC2(CC1)N=C(c1ccccc1)C[C@H](c1cc(Cl)ccc1O)N2 ZINC000065297963 569131880 /nfs/dbraw/zinc/13/18/80/569131880.db2.gz ORLYXTWNAYWBCZ-HXUWFJFHSA-N 0 0 427.932 4.518 50 10 biogenic IJCARN CCN1C(=O)/C(=C/c2ccccc2OCCOCCOc2ccc(C)cc2)SC1=S ZINC000009057108 569174915 /nfs/dbraw/zinc/17/49/15/569174915.db2.gz GKFJADSTPBXHMZ-PGMHBOJBSA-N 0 0 443.590 4.691 50 10 IJCARN Cc1ccc(OCCOc2ccc([N+](=O)[O-])cc2/C=C2/SC(=S)N(C)C2=O)cc1C ZINC000013940099 569321237 /nfs/dbraw/zinc/32/12/37/569321237.db2.gz SCJOJUMLUYTXGG-XDHOZWIPSA-N 0 0 444.534 4.500 50 10 IJCARN COc1ccc([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccccc4O)=NN32)c(OC)c1 ZINC000020071014 569333610 /nfs/dbraw/zinc/33/36/10/569333610.db2.gz ZFCBJIGQOCQXBZ-NBGIEHNGSA-N 0 0 432.476 4.660 50 10 IJCARN COc1ccc(O)c(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2cc(OC)ccc2OC)c1 ZINC000020071269 569333659 /nfs/dbraw/zinc/33/36/59/569333659.db2.gz LAXYJJGUPRLGQC-SQJMNOBHSA-N 0 0 432.476 4.660 50 10 IJCARN COc1ccc(O)c(C2=NN3[C@H](C2)c2ccccc2O[C@H]3c2cc(OC)ccc2OC)c1 ZINC000020071272 569333684 /nfs/dbraw/zinc/33/36/84/569333684.db2.gz LAXYJJGUPRLGQC-BWKNWUBXSA-N 0 0 432.476 4.660 50 10 IJCARN O=c1cc(-c2ccccc2)oc2c(C[NH+]3CCCCC3)c([O-])c(C[NH+]3CCCCC3)c([O-])c12 ZINC000020113084 569334482 /nfs/dbraw/zinc/33/44/82/569334482.db2.gz GALAIDVEZCNHGT-UHFFFAOYSA-N 0 0 448.563 4.843 50 10 biogenic IJCARN CC1=CC2=NC(=O)/C(=C\c3ccc(OCCOc4ccc(Cl)c(C)c4)cc3)C(=N)N2O1 ZINC000020236270 569357339 /nfs/dbraw/zinc/35/73/39/569357339.db2.gz QSKFSBQESYDNBE-HRXHUYTNSA-N 0 0 437.883 4.557 50 10 IJCARN C[C@@H]1CCC[C@H](C)N1C(=O)Cn1cc(/C=C2\c3ccccc3N(C)C2=O)c2ccccc21 ZINC000003646668 569455608 /nfs/dbraw/zinc/45/56/08/569455608.db2.gz JEYFBIHYNZVOLM-NLHLISGVSA-N 0 0 427.548 4.948 50 10 IJCARN C[C@@H]1CCC[C@@H](C)N1C(=O)Cn1cc(/C=C2\c3ccccc3N(C)C2=O)c2ccccc21 ZINC000004168780 569460655 /nfs/dbraw/zinc/46/06/55/569460655.db2.gz JEYFBIHYNZVOLM-QROATSPYSA-N 0 0 427.548 4.948 50 10 IJCARN CCCN1c2ccccc2/C(=C/c2nc3ccccc3c(=O)n2CCc2ccccc2)C1=O ZINC000008768074 569474934 /nfs/dbraw/zinc/47/49/34/569474934.db2.gz NRYSURFCIWNEEA-NMWGTECJSA-N 0 0 435.527 4.936 50 10 IJCARN N=C1/C(=C\c2ccccc2OCc2ccc(F)cc2)C(=O)N=C2SC(C(F)(F)F)=NN21 ZINC000008817350 569476852 /nfs/dbraw/zinc/47/68/52/569476852.db2.gz MZSKGWKWNDXZEF-OMDCXGFUSA-N 0 0 448.401 4.586 50 10 IJCARN N=C1/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C(=O)N=C2SC(C(F)(F)F)=NN21 ZINC000008867974 569480341 /nfs/dbraw/zinc/48/03/41/569480341.db2.gz IWMRMLXJVLOWHK-STINKJHPSA-N 0 0 448.401 4.586 50 10 IJCARN COc1ccc(O)c(C2=NN3[C@H](C2)c2ccccc2O[C@H]3c2ccc(OC)c(OC)c2)c1 ZINC000245310804 569502614 /nfs/dbraw/zinc/50/26/14/569502614.db2.gz KTCDYIGBJPZNQM-NLFFAJNJSA-N 0 0 432.476 4.660 50 10 IJCARN Cc1cc(/C=C2\C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)c(C)n1-c1ccc(C)cc1 ZINC000009293677 569520278 /nfs/dbraw/zinc/52/02/78/569520278.db2.gz WAPBMRGFEBUOJX-GTKUIMRKSA-N 0 0 431.443 4.584 50 10 IJCARN Cc1cc(/C=C2\C(=N)N3N=C(c4ccco4)SC3=NC2=O)c(C)n1-c1ccccc1C ZINC000009309575 569521558 /nfs/dbraw/zinc/52/15/58/569521558.db2.gz YYYCEOHTOYMESX-CYPXAJCBSA-N 0 0 429.505 4.663 50 10 IJCARN Cc1cc(C(=O)CSc2n[nH]c(-c3cccs3)n2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000009491726 569540370 /nfs/dbraw/zinc/54/03/70/569540370.db2.gz YKKIXQIINOVPRG-UHFFFAOYSA-N 0 0 438.534 4.644 50 10 IJCARN CCOc1ccccc1N1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)SC1=S ZINC000009494649 569540923 /nfs/dbraw/zinc/54/09/23/569540923.db2.gz SHKLQTUEBDJYNB-LDADJPATSA-N 0 0 431.535 4.517 50 10 IJCARN COc1ccc(-c2nc3ccccc3c(N3CCN(c4ccc(OC)cc4)CC3)n2)cc1 ZINC000009527030 569544670 /nfs/dbraw/zinc/54/46/70/569544670.db2.gz NKJWFCPKBXDOEU-UHFFFAOYSA-N 0 0 426.520 4.641 50 10 IJCARN CCOc1cc(/C=C2\SC(=S)N(C)C2=O)cc(Cl)c1OC(=O)c1cccs1 ZINC000009720762 569563294 /nfs/dbraw/zinc/56/32/94/569563294.db2.gz YFGHOQZKBVHJQP-ZROIWOOFSA-N 0 0 439.967 4.850 50 10 IJCARN COc1ccc(C2=NN(C(=O)c3cccs3)[C@H](c3ccc(N(C)C)cc3)C2)cc1OC ZINC000009960913 569575492 /nfs/dbraw/zinc/57/54/92/569575492.db2.gz NLEUAFVSHMPPTH-FQEVSTJZSA-N 0 0 435.549 4.823 50 10 IJCARN COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)/C1=C\c1cc(C)n(-c2c(C)cccc2C)c1C ZINC000009845954 193904324 /nfs/dbraw/zinc/90/43/24/193904324.db2.gz ZAVWEAZMQWTXCW-QPHMKDBKSA-N 0 0 448.563 4.563 50 10 IJCARN CCCCOc1ccccc1/C=C1/SC(N2CCN(c3ccc(C)cc3)CC2)=NC1=O ZINC000002315085 132252064 /nfs/dbraw/zinc/25/20/64/132252064.db2.gz UJKIJLUQVUPYGI-PTGBLXJZSA-N 0 0 435.593 4.966 50 10 IJCARN O=C1/C(=C\c2cc([N+](=O)[O-])ccc2N2CCCCC2)SC(=S)N1c1ccccc1 ZINC000009310345 132313346 /nfs/dbraw/zinc/31/33/46/132313346.db2.gz LIYSUJUXSIMVQO-XMHGGMMESA-N 0 0 425.535 4.991 50 10 IJCARN CC(=O)Nc1ccc(-c2cc(C(=O)NCc3ccc(N(C)C)cc3)c3ccccc3n2)cc1 ZINC000021662909 519708075 /nfs/dbraw/zinc/70/80/75/519708075.db2.gz PUDNQSVBADTERL-UHFFFAOYSA-N 0 0 438.531 4.856 50 10 IJCARN CC(C)n1ncc2cc(/C=C3\CCn4c3nc3ccc(Cl)cc3c4=O)c(Cl)nc21 ZINC000012818271 520080292 /nfs/dbraw/zinc/08/02/92/520080292.db2.gz BMUKDSYEDYQXOM-KPKJPENVSA-N 0 0 426.307 4.973 50 10 IJCARN CCOc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)cc(Cl)c1OCc1ccccc1 ZINC000020236094 520619456 /nfs/dbraw/zinc/61/94/56/520619456.db2.gz NKJWFYPPMPWNRO-KAHAOYAUSA-N 0 0 437.883 4.768 50 10 IJCARN CCOc1cc(/C=C2\SC(=S)N(CCOC)C2=O)ccc1OCc1ccccc1F ZINC000015010762 520635991 /nfs/dbraw/zinc/63/59/91/520635991.db2.gz ZHBLJKPPGNKLKL-MOSHPQCFSA-N 0 0 447.553 4.651 50 10 IJCARN CCOc1cccc([C@@H]2CC(c3ccc4c(c3)OCO4)=N[C@H](c3ccccc3F)N2)c1O ZINC000020764066 521416196 /nfs/dbraw/zinc/41/61/96/521416196.db2.gz LYSPWHIHUMCJFB-CPJSRVTESA-N 0 0 434.467 4.881 50 10 IJCARN CN(C)c1ccc(CNS(=O)(=O)c2cc(-c3nc(C(C)(C)C)cs3)cs2)cc1 ZINC000033297848 522212139 /nfs/dbraw/zinc/21/21/39/522212139.db2.gz VZNONKROTXKEDL-UHFFFAOYSA-N 0 0 435.640 4.714 50 10 IJCARN COC(=O)Cc1ccc(OCC(=O)c2cc(C)n(-c3ccc(F)c(Cl)c3)c2C)cc1 ZINC000012634095 523367539 /nfs/dbraw/zinc/36/75/39/523367539.db2.gz JCRMHNMCSUUANK-UHFFFAOYSA-N 0 0 429.875 4.864 50 10 IJCARN COc1ccc(NC(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)cc1 ZINC000022419021 524566656 /nfs/dbraw/zinc/56/66/56/524566656.db2.gz RRVFIMDLZBOAFH-RUZDIDTESA-N 0 0 430.552 4.687 50 10 IJCARN CCOc1ccccc1/C=C1/SC(N2CCN(c3ccc(C)c(Cl)c3)CC2)=NC1=O ZINC000002690892 535486260 /nfs/dbraw/zinc/48/62/60/535486260.db2.gz WLDWQFLNXMFKCT-KGENOOAVSA-N 0 0 441.984 4.840 50 10 IJCARN CCNc1cc(N2CCN(c3ccc(F)cc3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000009612283 535522842 /nfs/dbraw/zinc/52/28/42/535522842.db2.gz YMTJGLHGHDOQGQ-UHFFFAOYSA-N 0 0 442.494 4.937 50 10 IJCARN CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1ccc(N(CC)CC)cc1 ZINC000000684272 555539257 /nfs/dbraw/zinc/53/92/57/555539257.db2.gz KREZUXCDHBGJHE-HSZRJFAPSA-N 0 0 449.580 4.941 50 10 IJCARN COc1cc(/C=C2\SC(=S)N(Cc3ccc(Cl)cc3)C2=O)cc(OC)c1OC ZINC000001176058 555669741 /nfs/dbraw/zinc/66/97/41/555669741.db2.gz YEGKEVSZCDBKQC-YVLHZVERSA-N 0 0 435.954 4.767 50 10 IJCARN O=C1/C(=C\c2ccc(I)cc2)SC(=S)N1c1ccc(F)cc1 ZINC000002832636 555832029 /nfs/dbraw/zinc/83/20/29/555832029.db2.gz AMCHKGJUJGJDOW-NTEUORMPSA-N 0 0 441.290 4.836 50 10 IJCARN COc1cccc(/C=C2/SC(=S)N(C)C2=O)c1OCCCOc1cccc(C)c1C ZINC000002878372 555853529 /nfs/dbraw/zinc/85/35/29/555853529.db2.gz LHSUCCLZLCIWDX-XSFVSMFZSA-N 0 0 443.590 4.991 50 10 IJCARN CC[C@@H](C)c1ccccc1OCCOc1ccc(C=C2SC(N)=NC2=O)cc1OC ZINC000006573881 556095221 /nfs/dbraw/zinc/09/52/21/556095221.db2.gz GQLAIWGBYIDKMN-XWCAUFEOSA-N 0 0 426.538 4.596 50 10 IJCARN COc1ccccc1C(=O)NN1C(=O)/C(=C/c2ccc(Cl)cc2Cl)SC1=S ZINC000008432979 556172456 /nfs/dbraw/zinc/17/24/56/556172456.db2.gz WFKYPGDNSWJXCV-NVNXTCNLSA-N 0 0 439.345 4.548 50 10 IJCARN Cc1ccc(OCCOCCOc2cccc(/C=C3\SC(=S)N(C)C3=O)c2)cc1C ZINC000013897953 556330218 /nfs/dbraw/zinc/33/02/18/556330218.db2.gz BUVCMCHJRHTNNJ-QNGOZBTKSA-N 0 0 443.590 4.609 50 10 IJCARN Cc1ccc(CN(C)[C@@H](C)C(=O)Nc2cc3c(cc2Cl)C(=O)c2ccccc2C3=O)cc1 ZINC000013062822 556451403 /nfs/dbraw/zinc/45/14/03/556451403.db2.gz PGURHVIJCBXRIM-INIZCTEOSA-N 0 0 446.934 4.883 50 10 IJCARN Cc1ccc(N2C(=O)/C(=C/c3ccc(N(C)C)o3)C(=O)N(c3ccccc3)C2=S)cc1C ZINC000015018698 556487078 /nfs/dbraw/zinc/48/70/78/556487078.db2.gz ZXYPTSHRBZGVPJ-RCCKNPSSSA-N 0 0 445.544 4.711 50 10 IJCARN COc1cccc(C(=O)N[C@@H](c2cccc([N+](=O)[O-])c2)c2c(O)ccc3ccccc32)c1 ZINC000015821728 556554026 /nfs/dbraw/zinc/55/40/26/556554026.db2.gz PKSIKHBJVYBDEX-DEOSSOPVSA-N 0 0 428.444 4.982 50 10 IJCARN COc1ccccc1-n1cccc1/C=C1\C(=N)N2N=C(C3CCCCC3)SC2=NC1=O ZINC000032964458 556587261 /nfs/dbraw/zinc/58/72/61/556587261.db2.gz AFUVGOXEVZGYMB-IMIHHMTGSA-N 0 0 433.537 4.685 50 10 IJCARN CCN(CC)c1ccc(-n2c(C)cc(/C=c3\sc4nc5ccccc5n4c3=O)c2C)cc1 ZINC000016183160 556587446 /nfs/dbraw/zinc/58/74/46/556587446.db2.gz DDXUDIIFUIRZQD-JLPGSUDCSA-N 0 0 442.588 4.711 50 10 IJCARN O=C1NC(=S)S/C1=C\c1ccccc1OCCOc1cccc(C(F)(F)F)c1 ZINC000016193506 556589280 /nfs/dbraw/zinc/58/92/80/556589280.db2.gz FEFLKCMQFZPQEC-YBEGLDIGSA-N 0 0 425.453 4.652 50 10 IJCARN Cc1cc(C(=O)COc2ccccc2C(N)=O)c(C)n1-c1ccc(Br)c(C)c1 ZINC000003417853 556814912 /nfs/dbraw/zinc/81/49/12/556814912.db2.gz ADCKNYHOJXZSPZ-UHFFFAOYSA-N 0 0 441.325 4.526 50 10 IJCARN CCCCOc1ccccc1/C=C1/SC(N2CCN(Cc3ccccc3)CC2)=NC1=O ZINC000019799338 556917033 /nfs/dbraw/zinc/91/70/33/556917033.db2.gz KIPLNKDFUOGDBF-PTGBLXJZSA-N 0 0 435.593 4.654 50 10 IJCARN CCc1cccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccc(Cl)cc32)c1 ZINC000048990168 557083720 /nfs/dbraw/zinc/08/37/20/557083720.db2.gz KKMXIPIKUWDDRM-UHFFFAOYSA-N 0 0 430.957 4.682 50 10 IJCARN CCSC1=NSC2=NC(=O)/C(=C\c3cc(C)n(-c4ccc(F)cc4)c3C)C(=N)N12 ZINC000004761578 557091938 /nfs/dbraw/zinc/09/19/38/557091938.db2.gz PWBWEIIUOSMXDT-ATKCCKKESA-N 0 0 427.530 4.563 50 10 IJCARN Cc1ccc(N2C=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccc(Cl)cc32)cc1F ZINC000049003999 557092334 /nfs/dbraw/zinc/09/23/34/557092334.db2.gz YQODSCKKZUFWRL-UHFFFAOYSA-N 0 0 448.947 4.813 50 10 IJCARN COC(=O)c1cccc2c1N[C@H](c1cc3c(cc1Br)OCO3)[C@H]1CC=C[C@H]21 ZINC000008926964 557126768 /nfs/dbraw/zinc/12/67/68/557126768.db2.gz YOIPCGLGFSOBCT-RZZGRXHGSA-N 0 0 428.282 4.791 50 10 IJCARN CCCN(CCC)C(=O)c1cc(N2CCN(c3ccc(OC)cc3)CC2)nc2ccccc21 ZINC000023335999 557348508 /nfs/dbraw/zinc/34/85/08/557348508.db2.gz IIHZXERVPMJJPF-UHFFFAOYSA-N 0 0 446.595 4.832 50 10 IJCARN CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(C[NH+]2CCC(C)CC2)c1[O-] ZINC000008817864 562964389 /nfs/dbraw/zinc/96/43/89/562964389.db2.gz PLTBBRBVEZEQPB-UHFFFAOYSA-N 0 0 431.536 4.847 50 10 biogenic IJCARN COC(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)/C1=C\c1cccc(Cl)c1Cl ZINC000001163335 568664647 /nfs/dbraw/zinc/66/46/47/568664647.db2.gz UCMGATASUZZKCY-BOPFTXTBSA-N 0 0 432.303 4.875 50 10 IJCARN O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1cccc(C(F)(F)F)c1 ZINC000001218093 568740837 /nfs/dbraw/zinc/74/08/37/568740837.db2.gz UVACUEQNLVXGHS-UVTDQMKNSA-N 0 0 442.509 4.997 50 10 IJCARN COc1ccc([C@@H]2CC(c3ccccc3O)=NN2C(=O)/C=C/c2ccccc2)cc1OC ZINC000001235317 568762334 /nfs/dbraw/zinc/76/23/34/568762334.db2.gz XXGIBAITAVWFPK-GLBTYYSXSA-N 0 0 428.488 4.801 50 10 IJCARN CCCN1C(=O)/C(=C2\SC(=S)N([C@H](C)CC)C2=O)c2cc(Br)ccc21 ZINC000016730298 568792343 /nfs/dbraw/zinc/79/23/43/568792343.db2.gz MQGFJPYREDCVNT-ZEIZSXSISA-N 0 0 439.400 4.576 50 10 IJCARN Cc1nnc(NC(=O)c2cccc(N3C(=O)/C(=C/c4ccccc4)SC3=S)c2)s1 ZINC000001808416 568908952 /nfs/dbraw/zinc/90/89/52/568908952.db2.gz FFTRNZYATLBCHV-YBEGLDIGSA-N 0 0 438.559 4.505 50 10 IJCARN COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)OCc4ccccc4)ccc23)cc1 ZINC000002106846 568924932 /nfs/dbraw/zinc/92/49/32/568924932.db2.gz GVDQCJUZFDCECM-UHFFFAOYSA-N 0 0 430.456 4.899 50 10 biogenic IJCARN Cc1ccnc(NC(=O)CCN2C(=O)/C(=C/c3ccc(C(C)(C)C)cc3)SC2=S)c1 ZINC000027026830 568939510 /nfs/dbraw/zinc/93/95/10/568939510.db2.gz KQSQPPUOCKLSOU-JXAWBTAJSA-N 0 0 439.606 4.918 50 10 IJCARN CCOc1cc(/C=C2/C(=O)N(c3cccc(C)c3)N=C2C)c(Br)cc1OC ZINC000013914597 569157308 /nfs/dbraw/zinc/15/73/08/569157308.db2.gz VFRLPGSMPNRWSP-LICLKQGHSA-N 0 0 429.314 4.971 50 10 IJCARN Cc1ccc(OCCCOc2ccc(/C=C3/C(=N)N4C=CSC4=NC3=O)cc2)c(C)c1 ZINC000027572536 569273724 /nfs/dbraw/zinc/27/37/24/569273724.db2.gz JLGAMUWZIDMDHH-JRCZNVDKSA-N 0 0 433.533 4.928 50 10 IJCARN O=C(CCCCCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccccc1O ZINC000002381792 569292725 /nfs/dbraw/zinc/29/27/25/569292725.db2.gz KQPRVMIZTHHGIG-LGMDPLHJSA-N 0 0 432.592 4.854 50 10 IJCARN COc1cc(OC)c(-n2c(C)cc(/C=C3/C(=N)N4C=CSC4=NC3=O)c2C)cc1Cl ZINC000020037474 569332709 /nfs/dbraw/zinc/33/27/09/569332709.db2.gz AGAQJBASUHDLHW-HSDIOQNSSA-N 0 0 442.928 4.542 50 10 IJCARN COc1ccc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccccc4O)=NN32)cc1OC ZINC000020070973 569333502 /nfs/dbraw/zinc/33/35/02/569333502.db2.gz GGCLGPNZMJWWRI-CLOONOSVSA-N 0 0 432.476 4.660 50 10 IJCARN N=C1/C(=C\c2cccn2-c2ccc(Cl)cc2)C(=O)N=C2SC(c3ccc(F)cc3)=NN21 ZINC000020210784 569356247 /nfs/dbraw/zinc/35/62/47/569356247.db2.gz NNKIGRUJQQYCMJ-IVLGQENNSA-N 0 0 449.898 4.937 50 10 IJCARN N=C1/C(=C\c2cccn2-c2ccc(Cl)cc2)C(=O)N=C2SC(Cc3ccccc3)=NN21 ZINC000020211196 569356252 /nfs/dbraw/zinc/35/62/52/569356252.db2.gz ZLAWLVWPOOLOCT-JNCKMBBWSA-N 0 0 445.935 4.993 50 10 IJCARN Cc1ccc(-n2cccc2/C=C2\C(=N)N3N=C(c4ccc(F)cc4)SC3=NC2=O)cc1 ZINC000020210761 569356256 /nfs/dbraw/zinc/35/62/56/569356256.db2.gz GQFAOXVVSYFFMH-WKCGMSKDSA-N 0 0 429.480 4.592 50 10 IJCARN CCOc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OCc1ccc(Cl)cc1 ZINC000020236326 569357377 /nfs/dbraw/zinc/35/73/77/569357377.db2.gz FUTFITPKMAYNIU-LWCDXBROSA-N 0 0 437.883 4.768 50 10 IJCARN Cc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(Cl)cc2Cl)c(C)n1-c1ccccn1 ZINC000030675735 569446149 /nfs/dbraw/zinc/44/61/49/569446149.db2.gz QBWQROKYCXGQBX-CQSZACIVSA-N 0 0 432.307 4.980 50 10 IJCARN COc1ccc(Cl)cc1-n1c(C)cc(C(=O)OCC(=O)N(C)C2CCCCC2)c1C ZINC000003340243 569446824 /nfs/dbraw/zinc/44/68/24/569446824.db2.gz KYJZZSOSMQMTHZ-UHFFFAOYSA-N 0 0 432.948 4.704 50 10 IJCARN CCOC(=O)[C@H]1[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N21 ZINC000009161423 569508745 /nfs/dbraw/zinc/50/87/45/569508745.db2.gz YTOHPGCXHHIYOW-DSNGMDLFSA-N 0 0 449.506 4.683 50 10 IJCARN CCOC(=O)Cc1ccc(NC(=O)NCc2cc(C)n(-c3ccccc3OC)c2C)cc1 ZINC000009228886 569513634 /nfs/dbraw/zinc/51/36/34/569513634.db2.gz QZSIDTJKQSUWML-UHFFFAOYSA-N 0 0 435.524 4.530 50 10 IJCARN CSC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4ccc(F)c(Cl)c4)c3C)C2=N)S1 ZINC000009291656 569519897 /nfs/dbraw/zinc/51/98/97/569519897.db2.gz CXCFZLQYJNALLS-RKQIHDTFSA-N 0 0 447.948 4.826 50 10 IJCARN O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)N1CCCc2ccccc21 ZINC000001179685 132238601 /nfs/dbraw/zinc/23/86/01/132238601.db2.gz YLNZNACDUZDMCT-RGEXLXHISA-N 0 0 442.993 4.911 50 10 IJCARN CC(C)Oc1ccccc1/C=C1/SC(N2CCN(c3cccc(Cl)c3)CC2)=NC1=O ZINC000002320066 519783839 /nfs/dbraw/zinc/78/38/39/519783839.db2.gz CEJWNJPNFFEHJB-KGENOOAVSA-N 0 0 441.984 4.920 50 10 IJCARN CCCCC1=NN2C(=NC(=O)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C2=N)S1 ZINC000020238703 519917405 /nfs/dbraw/zinc/91/74/05/519917405.db2.gz BEVMNBVAKMZJJA-SAIIIAOYSA-N 0 0 437.481 4.973 50 10 IJCARN CCOC(=O)c1sc2nc(C)nc(N3CC=C(c4c[nH]c5ncccc45)CC3)c2c1C ZINC000012548958 521618363 /nfs/dbraw/zinc/61/83/63/521618363.db2.gz IJKJAZCNILMLLB-UHFFFAOYSA-N 0 0 433.537 4.655 50 10 IJCARN COc1ccc(-c2csc3ncnc(N4CCN(c5ccc(OC)cc5)CC4)c23)cc1 ZINC000012634667 523174202 /nfs/dbraw/zinc/17/42/02/523174202.db2.gz NPGHSFFDDMHHIK-UHFFFAOYSA-N 0 0 432.549 4.702 50 10 IJCARN Cc1cc(C(=O)COC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c(C)n1-c1ccccc1 ZINC000012530706 526212230 /nfs/dbraw/zinc/21/22/30/526212230.db2.gz HVXCPCCEJOZEGP-UHFFFAOYSA-N 0 0 447.491 4.642 50 10 IJCARN COc1cccc(Oc2c(=O)c3ccc([O-])c(C[NH+]4CCCC4)c3oc2C(F)(F)F)c1 ZINC000020442872 526240083 /nfs/dbraw/zinc/24/00/83/526240083.db2.gz UQEHTBQDVOGNJQ-UHFFFAOYSA-N 0 0 435.398 4.914 50 10 biogenic IJCARN Cc1cc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c(C)n1-c1ccc(O)cc1 ZINC000001147215 555654078 /nfs/dbraw/zinc/65/40/78/555654078.db2.gz CMGTUOUHEXERBS-MTJSOVHGSA-N 0 0 449.488 4.944 50 10 IJCARN Cc1nnc(Sc2ncc([N+](=O)[O-])s2)n1-c1ccc(OCc2ccccc2)cc1 ZINC000001324235 555690399 /nfs/dbraw/zinc/69/03/99/555690399.db2.gz VCRUSJZSLNZBGD-UHFFFAOYSA-N 0 0 425.495 4.671 50 10 IJCARN O=C1/C(=C\c2ccc(F)c(Br)c2)SC(=S)N1c1ccc2c(c1)OCO2 ZINC000001417224 555695357 /nfs/dbraw/zinc/69/53/57/555695357.db2.gz LQNMPNZUJWZPTI-GIDUJCDVSA-N 0 0 438.299 4.723 50 10 IJCARN Cc1cccc(N2C(=O)/C(=C3/C(=O)Nc4ccc(Br)cc43)SC2=S)c1C ZINC000002869808 555849082 /nfs/dbraw/zinc/84/90/82/555849082.db2.gz VRFUQKDMJDAJDV-NXVVXOECSA-N 0 0 445.363 4.794 50 10 IJCARN O=C(COc1ccccc1)N[C@@H](c1cccc([N+](=O)[O-])c1)c1c(O)ccc2ccccc21 ZINC000002981953 555872472 /nfs/dbraw/zinc/87/24/72/555872472.db2.gz RZZOQYINOUFZEI-VWLOTQADSA-N 0 0 428.444 4.738 50 10 IJCARN COc1ccc(-n2c(C)cc(/C=c3/sc4nc5ccccc5n4c3=O)c2C)cc1Cl ZINC000006429200 556087243 /nfs/dbraw/zinc/08/72/43/556087243.db2.gz LQAPDKKUQUXRCS-SRZZPIQSSA-N 0 0 435.936 4.526 50 10 IJCARN Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000008714025 556201476 /nfs/dbraw/zinc/20/14/76/556201476.db2.gz XQTGMYAYYBHLRU-AQTBWJFISA-N 0 0 441.534 4.523 50 10 IJCARN Cc1ccc(-n2c(SCC(=O)c3ccc(O)c(O)c3)nnc2-c2cccc(C)c2)cc1 ZINC000009233748 556262482 /nfs/dbraw/zinc/26/24/82/556262482.db2.gz HTVBQTUHPVGZIY-UHFFFAOYSA-N 0 0 431.517 4.937 50 10 IJCARN O=C(CCCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1ccccc1C(F)(F)F ZINC000011859669 556368151 /nfs/dbraw/zinc/36/81/51/556368151.db2.gz ZYBLDCXLVJPMFN-RVDMUPIBSA-N 0 0 440.468 4.919 50 10 IJCARN CCOc1cc(/C=C2\SC(=S)N(CCOC)C2=O)ccc1OCc1ccccc1 ZINC000015010766 556483222 /nfs/dbraw/zinc/48/32/22/556483222.db2.gz PALWYBNKIAJTQS-ZHZULCJRSA-N 0 0 429.563 4.512 50 10 IJCARN CCCC1=NN2C(=NC(=O)/C(=C/c3cccn3-c3cc(Cl)ccc3OC)C2=N)S1 ZINC000032964121 556584794 /nfs/dbraw/zinc/58/47/94/556584794.db2.gz LYZJVCNKFVLWAK-OUDZLSHESA-N 0 0 427.917 4.559 50 10 IJCARN Cc1ccc(-n2cccc2/C=C2\C(=N)N3N=C(Cc4ccccc4)SC3=NC2=O)c(C)c1 ZINC000032964431 556587014 /nfs/dbraw/zinc/58/70/14/556587014.db2.gz DWYRXLRYOIWFBK-SUYASHRRSA-N 0 0 439.544 4.956 50 10 IJCARN COc1cc(Br)cc(C=C2SC(Nc3ccccc3Cl)=NC2=O)c1O ZINC000016182971 556587205 /nfs/dbraw/zinc/58/72/05/556587205.db2.gz WKRAWGFUKRDPMA-VGOFMYFVSA-N 0 0 439.718 4.899 50 10 IJCARN O=C1NC(=S)S/C1=C\c1ccccc1OCCOc1ccc(Cl)cc1Cl ZINC000016212492 556590941 /nfs/dbraw/zinc/59/09/41/556590941.db2.gz DQSGZWHYHAGWKZ-SXGWCWSVSA-N 0 0 426.346 4.940 50 10 IJCARN COC(=O)C1=C(C(=O)OC)[C@@H](c2ccccc2)N(c2ccc(OC)cc2)[C@@H]1c1ccccc1 ZINC000033766924 556631841 /nfs/dbraw/zinc/63/18/41/556631841.db2.gz RHPRKMPFXMHCCZ-JWQCQUIFSA-N 0 0 443.499 4.640 50 10 IJCARN CC(NCCSc1ccc(Cl)cc1)=C1C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1C ZINC000018244324 556687917 /nfs/dbraw/zinc/68/79/17/556687917.db2.gz AADASBQLJLRLHF-UYRXBGFRSA-N 0 0 430.917 4.627 50 10 IJCARN CCOc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc(Br)c1O ZINC000013549360 556696744 /nfs/dbraw/zinc/69/67/44/556696744.db2.gz DEULKUSFNRNTGK-XNTDXEJSSA-N 0 0 436.352 4.959 50 10 IJCARN Cc1cc(C=C2C(=O)[N-]C(=S)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1cc[nH+]cc1 ZINC000033913122 556723565 /nfs/dbraw/zinc/72/35/65/556723565.db2.gz HMNLBAKEXMGLRM-BKUYFWCQSA-N 0 0 430.533 4.778 50 10 IJCARN O=C1/C(=C\c2ccc(I)o2)SC(=S)N1c1ccc(Cl)cc1 ZINC000013810604 556743690 /nfs/dbraw/zinc/74/36/90/556743690.db2.gz LZASMOFFLUUQDX-YRNVUSSQSA-N 0 0 447.706 4.943 50 10 IJCARN COc1cc([C@H](c2cc(Cl)c3cccnc3c2[O-])[NH+]2CCCC2)cc(OC)c1OC ZINC000019681917 556841556 /nfs/dbraw/zinc/84/15/56/556841556.db2.gz SNNZYJRGHYJZQK-OAQYLSRUSA-N 0 0 428.916 4.805 50 10 IJCARN N=C1/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)N=C2SC(c3ccccc3)=NN21 ZINC000015800622 556986182 /nfs/dbraw/zinc/98/61/82/556986182.db2.gz HMNWUZRSBNSSLY-HTWVIFJXSA-N 0 0 438.512 4.933 50 10 IJCARN COc1ccccc1C(=O)Nc1cccc(N2CCn3c(nc4cc(Cl)ccc43)C2)c1 ZINC000033320633 557103763 /nfs/dbraw/zinc/10/37/63/557103763.db2.gz RTQNHRCVLSVTMW-UHFFFAOYSA-N 0 0 432.911 4.971 50 10 IJCARN N=C1/C(=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)C(=O)N=C2SC=CN21 ZINC000016247617 557147955 /nfs/dbraw/zinc/14/79/55/557147955.db2.gz MDYXJLMFOJRJOK-CSJJXSSWSA-N 0 0 444.299 4.989 50 10 IJCARN CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C/NC(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2 ZINC000101123109 557261261 /nfs/dbraw/zinc/26/12/61/557261261.db2.gz ZKTWKZMPKUKIIC-RDKCJKEBSA-N 0 0 440.975 4.851 50 10 IJCARN COc1ccc(-n2nnnc2C=CNc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 ZINC000103895246 557442621 /nfs/dbraw/zinc/44/26/21/557442621.db2.gz WJGHHOIZPIINNU-BUHFOSPRSA-N 0 0 431.883 4.638 50 10 IJCARN CCSc1ncc(Cl)c(C(=O)N(Cc2ccco2)Cc2ccc(N(C)C)cc2)n1 ZINC000008612077 562959042 /nfs/dbraw/zinc/95/90/42/562959042.db2.gz YRSTWUQQXVVACK-UHFFFAOYSA-N 0 0 430.961 4.744 50 10 IJCARN CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c(C[N@@H+]2CCCC[C@@H]2C)c1[O-] ZINC000009075318 562966861 /nfs/dbraw/zinc/96/68/61/562966861.db2.gz SPTAAUCMDXSGHU-INIZCTEOSA-N 0 0 435.520 4.874 50 10 IJCARN N=C1/C(=C/c2ccc(-c3ccccc3)o2)C(=O)N=C2SC(COc3ccccc3)=NN21 ZINC000001178197 568735802 /nfs/dbraw/zinc/73/58/02/568735802.db2.gz VMVNLXTZUAPXKV-SDWZUDADSA-N 0 0 428.473 4.645 50 10 IJCARN COc1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccc(C)cc3)SC2=S)cc1 ZINC000001183161 568735981 /nfs/dbraw/zinc/73/59/81/568735981.db2.gz DQJLSEDAKJKAHD-RGEXLXHISA-N 0 0 426.563 4.624 50 10 IJCARN CCc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3nc(C)cs3)C2=O)cc1 ZINC000001186910 568736390 /nfs/dbraw/zinc/73/63/90/568736390.db2.gz NXJWCTYXTKCTPT-LFIBNONCSA-N 0 0 431.608 4.634 50 10 IJCARN Cc1cc(C(=O)OCC(=O)NCCc2ccc(Cl)cc2Cl)c(C)n1-c1ccccc1 ZINC000003320427 568746018 /nfs/dbraw/zinc/74/60/18/568746018.db2.gz OTGHXFRZYQNUCK-UHFFFAOYSA-N 0 0 445.346 4.917 50 10 IJCARN COc1cccc(/C=C2/SC(=S)N(c3cccc(Br)c3)C2=O)c1OC ZINC000001295885 568778629 /nfs/dbraw/zinc/77/86/29/568778629.db2.gz DAHMVJKOXMAGRO-OQLLNIDSSA-N 0 0 436.352 4.872 50 10 IJCARN Cc1cc(/C=C/C(=O)N2CCC(C(=O)N3CCC[C@@H](C)C3)CC2)c(C)n1-c1ccccc1 ZINC000040090928 568896647 /nfs/dbraw/zinc/89/66/47/568896647.db2.gz HOSTXVXLGXYJIQ-YVNCXZRQSA-N 0 0 433.596 4.604 50 10 IJCARN O=C(CCN1C(=O)/C(=C\c2ccccc2F)SC1=S)NC12CC3CC(CC(C3)C1)C2 ZINC000016672835 568937260 /nfs/dbraw/zinc/93/72/60/568937260.db2.gz XVILZYVACIYEDE-VXLYETTFSA-N 0 0 444.597 4.502 50 10 IJCARN CCOC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(OC(C)=O)cc1OC(C)=O)N2 ZINC000169689926 569000667 /nfs/dbraw/zinc/00/06/67/569000667.db2.gz RGBNOSSQZDJADT-IECBHUPTSA-N 0 0 435.476 4.540 50 10 IJCARN COC(=O)C1=CN(c2ccc(Oc3ccccc3)cc2)c2ccc(F)cc2S1(=O)=O ZINC000064979239 569078204 /nfs/dbraw/zinc/07/82/04/569078204.db2.gz YNOFAZZMZKREME-UHFFFAOYSA-N 0 0 425.437 4.558 50 10 IJCARN Cc1ccc(OCCOCCOc2ccc(Cl)cc2C=C2SC(=S)NC2=O)cc1 ZINC000019799009 569098310 /nfs/dbraw/zinc/09/83/10/569098310.db2.gz FBIKLGGGDCERBH-UYRXBGFRSA-N 0 0 449.981 4.612 50 10 IJCARN COc1cc(C=C2C(=O)OC3(CCCC3)OC2=O)ccc1OCc1ccc(Cl)cc1 ZINC000006906933 569106054 /nfs/dbraw/zinc/10/60/54/569106054.db2.gz VPIBXTUZEQJTAK-UHFFFAOYSA-N 0 0 428.868 4.681 50 10 IJCARN COc1cc2c(cc1OC)CN(Cc1c3c(C(=O)c4ccccc4)coc3ccc1O)CC2 ZINC000526052397 569140546 /nfs/dbraw/zinc/14/05/46/569140546.db2.gz DDPGQWJBSVBXNA-UHFFFAOYSA-N 0 0 443.499 4.945 50 10 IJCARN COc1cc(/C=C2/C(=N)N3N=C(CC(C)C)SC3=NC2=O)ccc1OCc1ccccc1 ZINC000027549509 569271821 /nfs/dbraw/zinc/27/18/21/569271821.db2.gz BEAHTOBNDAUAKH-GUOILJMFSA-N 0 0 448.548 4.939 50 10 IJCARN CCOC(=O)[C@@H]1[C@@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N21 ZINC000002424009 569302384 /nfs/dbraw/zinc/30/23/84/569302384.db2.gz YTOHPGCXHHIYOW-SDHSZQHLSA-N 0 0 449.506 4.683 50 10 IJCARN COc1ccc(N2CCn3c(nc4ccccc43)C2)cc1NC(=O)c1ccccc1Cl ZINC000019855475 569330562 /nfs/dbraw/zinc/33/05/62/569330562.db2.gz JDSCPUMGZKAZNG-UHFFFAOYSA-N 0 0 432.911 4.971 50 10 IJCARN COc1ccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4cc(C)ccc4O)=NN32)c(OC)c1 ZINC000020071107 569333561 /nfs/dbraw/zinc/33/35/61/569333561.db2.gz RLUQDFPZOBALDB-LVXARBLLSA-N 0 0 446.503 4.969 50 10 IJCARN COc1ccc(C2=NN(C(=O)c3cccs3)[C@H](c3ccc(N(C)C)cc3)C2)c(OC)c1 ZINC000095945159 569375745 /nfs/dbraw/zinc/37/57/45/569375745.db2.gz NKXSRRHJIFTBPR-NRFANRHFSA-N 0 0 435.549 4.823 50 10 IJCARN O=C(CCCCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccc(O)cc1 ZINC000002700542 569417271 /nfs/dbraw/zinc/41/72/71/569417271.db2.gz IHBBBGHKJJWLIC-GHRIWEEISA-N 0 0 432.592 4.854 50 10 IJCARN COc1ccc(N2CCN([C@@H](C)C(=O)Nc3cc(Cl)c(Cl)cc3Cl)CC2)cc1 ZINC000057477976 569435799 /nfs/dbraw/zinc/43/57/99/569435799.db2.gz SCHYPMCQSKYXSK-ZDUSSCGKSA-N 0 0 442.774 4.805 50 10 IJCARN COc1ccc(Cl)cc1-n1c(C)cc(C(=O)OCC(=O)N2CCc3ccccc32)c1C ZINC000003257830 569443156 /nfs/dbraw/zinc/44/31/56/569443156.db2.gz MTNRODQBACVVAK-UHFFFAOYSA-N 0 0 438.911 4.502 50 10 IJCARN Cc1cc(C(=O)COC(=O)c2cc(O)c3ccccc3c2O)c(C)n1-c1ccccc1F ZINC000003277165 569443733 /nfs/dbraw/zinc/44/37/33/569443733.db2.gz FETIOVKSCXLVNK-UHFFFAOYSA-N 0 0 433.435 4.837 50 10 IJCARN Cc1cc(C(=O)OCC(=O)Nc2ccccc2OC(F)F)c(C)n1-c1ccc(F)cc1 ZINC000003285457 569444044 /nfs/dbraw/zinc/44/40/44/569444044.db2.gz RPSDKLGRQJJMPL-UHFFFAOYSA-N 0 0 432.398 4.630 50 10 IJCARN COc1ccc(Cl)cc1C(=O)OCC(=O)c1cc(C)n(-c2ccc3c(c2)OCO3)c1C ZINC000003497824 569452676 /nfs/dbraw/zinc/45/26/76/569452676.db2.gz URAUKTJHMMIODU-UHFFFAOYSA-N 0 0 441.867 4.525 50 10 IJCARN COc1ccc([C@H]2CC(=O)Oc3c4ccccc4c4nc5ccccc5nc4c32)cc1CO ZINC000217845742 569454036 /nfs/dbraw/zinc/45/40/36/569454036.db2.gz GGHPJKNNUMQAME-LJQANCHMSA-N 0 0 436.467 4.878 50 10 biogenic IJCARN Cc1ccc2[nH]c(=O)c(/C=C3/SC(=S)N(Cc4ccccc4Cl)C3=O)cc2c1 ZINC000038170793 569462285 /nfs/dbraw/zinc/46/22/85/569462285.db2.gz OYYDNXCESURZKE-VCHYOVAHSA-N 0 0 426.950 4.891 50 10 IJCARN CCc1ccc(N2C=C(C(=O)NC3CCCCCC3)S(=O)(=O)c3cc(F)ccc32)cc1 ZINC000067340740 569468993 /nfs/dbraw/zinc/46/89/93/569468993.db2.gz CVDAQOQNHHRLLL-UHFFFAOYSA-N 0 0 442.556 4.994 50 10 IJCARN O=C(CCCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1nc2ccccc2s1 ZINC000008820342 569477138 /nfs/dbraw/zinc/47/71/38/569477138.db2.gz BJCOJVZJUNBECC-RVDMUPIBSA-N 0 0 429.548 4.509 50 10 IJCARN CCSc1c(C(=O)Nc2cccc([N+](=O)[O-])c2)ccc2c1C(=O)c1ccccc1C2=O ZINC000008856599 569479806 /nfs/dbraw/zinc/47/98/06/569479806.db2.gz CUFSXZMOEOQYBI-UHFFFAOYSA-N 0 0 432.457 4.735 50 10 IJCARN CN(Cc1ccc(N2CCCCC2)cc1)C(=O)COc1ccc(Oc2ccccn2)cc1 ZINC000040057416 569484587 /nfs/dbraw/zinc/48/45/87/569484587.db2.gz VPRJVQZUYPZKNL-UHFFFAOYSA-N 0 0 431.536 4.902 50 10 IJCARN CCOC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3ccc4ccccc4c3)c2C)C1=O ZINC000008986342 569494801 /nfs/dbraw/zinc/49/48/01/569494801.db2.gz FDXKFKKFSMWIDR-FYJGNVAPSA-N 0 0 434.517 4.847 50 10 IJCARN COc1ccc(C2=NN(C(=O)c3ccccc3)[C@H](c3ccc(N(C)C)cc3)C2)cc1OC ZINC000009086429 569500606 /nfs/dbraw/zinc/50/06/06/569500606.db2.gz FVAXLNLKTOJRHJ-QHCPKHFHSA-N 0 0 429.520 4.761 50 10 IJCARN CCCCC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4cccc(OC)c4)c3C)C2=N)S1 ZINC000009159639 569508671 /nfs/dbraw/zinc/50/86/71/569508671.db2.gz GHOBDYKCKYMEAX-DGIAZZNKSA-N 0 0 435.553 4.912 50 10 IJCARN CCC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4ccc(OC)c(Cl)c4)c3C)C2=N)S1 ZINC000009210426 569511610 /nfs/dbraw/zinc/51/16/10/569511610.db2.gz RBCSMBBUBZANEO-DALCUZTNSA-N 0 0 441.944 4.785 50 10 IJCARN Cc1[nH]c2ccccc2c1/C=C1/C(=N)N2N=C(Cc3ccc(Cl)cc3)SC2=NC1=O ZINC000009216278 569512154 /nfs/dbraw/zinc/51/21/54/569512154.db2.gz TVDLFMOHSMZJNZ-GQZSXMDHSA-N 0 0 433.924 4.992 50 10 IJCARN COc1ccc(C)cc1-n1c(C)cc(/C=C2\C(=N)N3N=C(C(C)C)SC3=NC2=O)c1C ZINC000009233462 569513869 /nfs/dbraw/zinc/51/38/69/569513869.db2.gz GQKHNDFOQSIRLH-PUYZJMEQSA-N 0 0 435.553 4.686 50 10 IJCARN Cc1cccc(N2C(=O)/C(=C\c3cc4c(cc3Br)OCO4)SC2=S)c1 ZINC000009296607 569520500 /nfs/dbraw/zinc/52/05/00/569520500.db2.gz DAAJTUWYHZYVCP-FRKPEAEDSA-N 0 0 434.336 4.892 50 10 IJCARN Cc1cc(/C=C2/C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)c(C)n1-c1cc(C)cc(C)c1 ZINC000041076289 569526399 /nfs/dbraw/zinc/52/63/99/569526399.db2.gz PLSXMWWIXVXYGH-HZTCEOFUSA-N 0 0 445.470 4.892 50 10 IJCARN COc1ccc(CCN2C(=O)/C(=C/c3cccc4cccnc34)SC2=S)cc1OC ZINC000009419011 569532507 /nfs/dbraw/zinc/53/25/07/569532507.db2.gz QACIEFFNKRAIEG-ZHZULCJRSA-N 0 0 436.558 4.696 50 10 IJCARN CCN1C(=O)/C(=C/c2ccc(OC(=O)c3ccc(Cl)cc3)c(OC)c2)SC1=S ZINC000009434468 569534721 /nfs/dbraw/zinc/53/47/21/569534721.db2.gz AKRNLNPANTVPHH-BOPFTXTBSA-N 0 0 433.938 4.789 50 10 IJCARN Cc1cc(C(=O)[C@@H](C)OC(=O)Cc2csc(-c3ccccn3)n2)c(C)n1-c1ccccc1 ZINC000009506799 569541896 /nfs/dbraw/zinc/54/18/96/569541896.db2.gz ZCNUSGJOGHDQMP-GOSISDBHSA-N 0 0 445.544 4.970 50 10 IJCARN CN(C)c1ccc([C@@H](CNC(=O)COc2ccc(Cl)cc2)N2CCc3ccccc32)cc1 ZINC000009526952 569544569 /nfs/dbraw/zinc/54/45/69/569544569.db2.gz QZFTZEOTTJMALL-RUZDIDTESA-N 0 0 449.982 4.705 50 10 IJCARN Cc1ccc(COc2cccc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)c2)cc1 ZINC000009730954 569564499 /nfs/dbraw/zinc/56/44/99/569564499.db2.gz SNJOTXRIMNDDEA-HMAPJEAMSA-N 0 0 446.890 4.894 50 10 IJCARN CCCOc1ccccc1/C=C1/SC(N2CCN(c3ccc(Cl)cc3)CC2)=NC1=O ZINC000002312104 132251862 /nfs/dbraw/zinc/25/18/62/132251862.db2.gz NICMTDIHQWHDMX-LTGZKZEYSA-N 0 0 441.984 4.921 50 10 IJCARN Cc1ccc(N2C(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C(=O)[N-]C2=S)cc1 ZINC000008767381 132293556 /nfs/dbraw/zinc/29/35/56/132293556.db2.gz CFBOTFZBWNRMLJ-UNOMPAQXSA-N 0 0 447.472 4.714 50 10 IJCARN CCOC(=O)[C@@H]1CCCN(c2cc(NC(C)C)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000009641750 132324500 /nfs/dbraw/zinc/32/45/00/132324500.db2.gz NKLZMZVUKNCPNC-OAHLLOKOSA-N 0 0 433.508 4.639 50 10 IJCARN CCCCC1=NN2C(=NC(=O)/C(=C\c3cc(C)n(-c4cccc(OC)c4)c3C)C2=N)S1 ZINC000041082879 519917545 /nfs/dbraw/zinc/91/75/45/519917545.db2.gz GHOBDYKCKYMEAX-MPZUNYIRSA-N 0 0 435.553 4.912 50 10 IJCARN CCN(CC)c1ccc(/C=C2/SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)cc1 ZINC000015722547 520879806 /nfs/dbraw/zinc/87/98/06/520879806.db2.gz XGZAETIIGXZVSC-QGOAFFKASA-N 0 0 445.997 4.732 50 10 IJCARN CN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)CSc2ccc3ccccc3n2)cc1 ZINC000012606099 522172097 /nfs/dbraw/zinc/17/20/97/522172097.db2.gz RGEGNHKGOKVFAQ-QFIPXVFZSA-N 0 0 435.593 4.601 50 10 IJCARN CSc1nnc2c(n1)O[C@@H](c1ccc(N(C)C)cc1)Nc1ccc(Br)cc1-2 ZINC000000683664 555539025 /nfs/dbraw/zinc/53/90/25/555539025.db2.gz IOJYUWOASGRMKU-KRWDZBQOSA-N 0 0 444.358 4.592 50 10 IJCARN CN(C)c1ccc(/C=C2/SC(=O)N(CCOc3ccc(Br)cc3)C2=O)cc1 ZINC000000976748 555592284 /nfs/dbraw/zinc/59/22/84/555592284.db2.gz RKTKXGDDEHSCQW-QGOAFFKASA-N 0 0 447.354 4.630 50 10 IJCARN COc1ccc(N2C(=O)/C(=C\c3cc(Br)ccc3OC)SC2=S)cc1 ZINC000006645214 556099965 /nfs/dbraw/zinc/09/99/65/556099965.db2.gz XPKDWAOEGWISRS-MHWRWJLKSA-N 0 0 436.352 4.872 50 10 IJCARN CCc1ccc(NCN2C(=O)/C(=C\c3cc(OC)c(OC)c(OC)c3)SC2=S)cc1 ZINC000008444028 556178664 /nfs/dbraw/zinc/17/86/64/556178664.db2.gz MOFUQWUEAAXKEU-XDHOZWIPSA-N 0 0 444.578 4.546 50 10 IJCARN Cc1cccc(OCCOc2ccccc2/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)c1 ZINC000008453027 556183704 /nfs/dbraw/zinc/18/37/04/556183704.db2.gz OFICWQGIDQSADK-VHARHKTESA-N 0 0 448.548 4.728 50 10 IJCARN CC(C)(C)c1ccc(C(=O)Oc2cccc(/C=C3/C(=N)N4C=CSC4=NC3=O)c2)cc1 ZINC000008495535 556186447 /nfs/dbraw/zinc/18/64/47/556186447.db2.gz SQDDYLPVGJRYNV-DULIVUPNSA-N 0 0 431.517 4.980 50 10 IJCARN CCc1ccc2c(c1)C(=C1SC(C(=O)OC)=C(C(=O)OC)S1)C(=S)C(C)(C)N2 ZINC000008817265 556218085 /nfs/dbraw/zinc/21/80/85/556218085.db2.gz CBDGHEAVSQDUPP-UHFFFAOYSA-N 0 0 435.592 4.529 50 10 IJCARN O=C(CSc1nc2cc(Cl)ccc2[nH]1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000009934901 556318596 /nfs/dbraw/zinc/31/85/96/556318596.db2.gz NCKKPHXLWSMROV-UHFFFAOYSA-N 0 0 447.903 4.723 50 10 IJCARN CCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4ccc(C)cc4C)cc3)C2=N)S1 ZINC000013895535 556328979 /nfs/dbraw/zinc/32/89/79/556328979.db2.gz HXFBYEUFWWGIIE-ZQFCNSAKSA-N 0 0 448.548 4.790 50 10 IJCARN COc1cc(C=C2SC(=S)NC2=O)cc(Cl)c1OCCOc1ccccc1C ZINC000013897845 556330319 /nfs/dbraw/zinc/33/03/19/556330319.db2.gz ZYIUSLVEAWZFSQ-BOPFTXTBSA-N 0 0 435.954 4.604 50 10 IJCARN FC(F)(F)Oc1ccc2c(c1)CCCN2Cc1nnc(-c2ccc(Br)o2)o1 ZINC000029923458 556486425 /nfs/dbraw/zinc/48/64/25/556486425.db2.gz XYYWXASSPJRDHI-UHFFFAOYSA-N 0 0 444.207 4.944 50 10 IJCARN CCOc1cc(C=C2SC(=S)NC2=O)ccc1OCCCOc1ccccc1C ZINC000015857081 556557878 /nfs/dbraw/zinc/55/78/78/556557878.db2.gz MPRJVXGUTWFSPQ-XSFVSMFZSA-N 0 0 429.563 4.730 50 10 IJCARN COc1cccc(/C=C2/SC(=S)N(C)C2=O)c1OCCCOc1c(C)cccc1C ZINC000015857093 556557968 /nfs/dbraw/zinc/55/79/68/556557968.db2.gz GBANYPVWPUQDQV-XMHGGMMESA-N 0 0 443.590 4.991 50 10 IJCARN CCOc1ccc(N2C(=O)/C(=C\c3cc(Br)ccc3O)SC2=S)cc1 ZINC000033908243 556569090 /nfs/dbraw/zinc/56/90/90/556569090.db2.gz CEJQTDMDBITKLA-MHWRWJLKSA-N 0 0 436.352 4.959 50 10 IJCARN CCCCC1=NN2C(=NC(=O)/C(=C/c3cccn3-c3ccc([N+](=O)[O-])cc3C)C2=N)S1 ZINC000032964194 556585863 /nfs/dbraw/zinc/58/58/63/556585863.db2.gz QTXYRJHBPCZBPC-KBQFJHCTSA-N 0 0 436.497 4.503 50 10 IJCARN CCOC(=O)c1ccc(N2NC(=O)/C(=C\c3c4ccccc4cc4ccccc43)C2=O)cc1 ZINC000034897766 556586257 /nfs/dbraw/zinc/58/62/57/556586257.db2.gz JPVRGFJNCPTXJH-LFVJCYFKSA-N 0 0 436.467 4.631 50 10 IJCARN O=C1C(=CNCc2ccc(F)cc2)C(c2ccccc2)=NN1c1nc2ccccc2s1 ZINC000100567657 556621731 /nfs/dbraw/zinc/62/17/31/556621731.db2.gz RCSUAGJPKJQJLP-XDJHFCHBSA-N 0 0 428.492 4.860 50 10 IJCARN COc1ccc(N2CCN(C(=O)c3cc(-c4ccncc4)nc4ccc(C)cc43)CC2)cc1 ZINC000017102325 556666587 /nfs/dbraw/zinc/66/65/87/556666587.db2.gz NRPUQFRYTSCTKZ-UHFFFAOYSA-N 0 0 438.531 4.576 50 10 IJCARN COc1ccc(N2CCN(c3nccc4ccc(C(=O)NC5CCCCC5)cc43)CC2)cc1 ZINC000065002069 556830578 /nfs/dbraw/zinc/83/05/78/556830578.db2.gz YWOUBACPXOIUAO-UHFFFAOYSA-N 0 0 444.579 4.633 50 10 IJCARN CCc1ccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccc(Cl)cc32)cc1 ZINC000048990173 557083668 /nfs/dbraw/zinc/08/36/68/557083668.db2.gz DMHYOOFIDLZYMM-UHFFFAOYSA-N 0 0 430.957 4.682 50 10 IJCARN Cc1ccc(N2C=C(C(=O)N3CCCC3)S(=O)(=O)c3ccc(Cl)cc32)cc1Cl ZINC000049003886 557091936 /nfs/dbraw/zinc/09/19/36/557091936.db2.gz CVMXJNDBBKIYJH-UHFFFAOYSA-N 0 0 437.348 4.691 50 10 IJCARN CCC1=NN2C(=NC(=O)/C(=C\c3cn(CCOc4ccccc4)c4ccccc34)C2=N)S1 ZINC000023424126 557092102 /nfs/dbraw/zinc/09/21/02/557092102.db2.gz NQMKKSNHNOROOT-ZQFCNSAKSA-N 0 0 443.532 4.749 50 10 IJCARN COC(=O)C1=C(C)N(c2ccc(OC)c(Cl)c2)C(=O)/C1=C\c1ccc(SC)cc1 ZINC000000638432 557123401 /nfs/dbraw/zinc/12/34/01/557123401.db2.gz FDDLKAZMOAZHHN-BOPFTXTBSA-N 0 0 429.925 4.948 50 10 IJCARN COc1ccc2c3c(n(CCCc4ccccc4)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604405072 557248681 /nfs/dbraw/zinc/24/86/81/557248681.db2.gz PNONXSCBYOXEPB-UHFFFAOYSA-N 0 0 425.484 4.863 50 10 biogenic IJCARN Cc1cccc(C(=O)Oc2ccc(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)cc2)c1 ZINC000027015579 557253614 /nfs/dbraw/zinc/25/36/14/557253614.db2.gz YLGOBLMWDCUUGS-PQDCBLBRSA-N 0 0 439.558 4.594 50 10 IJCARN COc1ccc(N2CCN(C(=O)c3c4ccccc4nnc3-c3ccc(C)cc3)CC2)cc1 ZINC000032952915 557255879 /nfs/dbraw/zinc/25/58/79/557255879.db2.gz JRCFCCPQEXIPMR-UHFFFAOYSA-N 0 0 438.531 4.576 50 10 IJCARN CN(C)c1ccc(C=C2CCCC3C2=Nc2ncnn2[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000102828781 557393939 /nfs/dbraw/zinc/39/39/39/557393939.db2.gz NGMMQSGAOTYTST-FMSWRSJMSA-N 0 0 426.568 4.947 50 10 IJCARN COc1ccc2[nH]cc(CCNC(C)=C3C(C)=NN(c4nc5ccccc5s4)C3=O)c2c1 ZINC000100422980 557402436 /nfs/dbraw/zinc/40/24/36/557402436.db2.gz SLKVBQOLTXZEPA-HMAPJEAMSA-N 0 0 445.548 4.615 50 10 IJCARN CN(C)c1ccc([C@H]2SC[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=S)N32)cc1 ZINC000000974299 568647779 /nfs/dbraw/zinc/64/77/79/568647779.db2.gz ZFCBEQHSYKJPSG-FUHWJXTLSA-N 0 0 437.512 4.519 50 10 IJCARN CN1C(=O)/C(=C/c2ccc(OCc3ccccc3F)c(Br)c2)SC1=S ZINC000001118990 568659831 /nfs/dbraw/zinc/65/98/31/568659831.db2.gz DBTRGUZQLOZTLS-SXGWCWSVSA-N 0 0 438.343 4.998 50 10 IJCARN O=C(CN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1cc(Cl)ccc1O ZINC000001186189 568736377 /nfs/dbraw/zinc/73/63/77/568736377.db2.gz JMCGWYTVASJIND-CHHVJCJISA-N 0 0 439.345 4.539 50 10 IJCARN COc1ccc2c(c1)C(C)(C)[C@@]1(C=Cc3cc(Br)cc([N+](=O)[O-])c3O1)N2C ZINC000001830557 568741780 /nfs/dbraw/zinc/74/17/80/568741780.db2.gz MPOMAIZRXGLHHT-FQEVSTJZSA-N 0 0 431.286 4.895 50 10 IJCARN CCCN1C(=O)C(=Cc2cc(Br)ccc2OCc2ccc(C)cc2)NC1=S ZINC000003662873 568753909 /nfs/dbraw/zinc/75/39/09/568753909.db2.gz YROIUGWQMYQTMK-PDGQHHTCSA-N 0 0 445.382 4.804 50 10 IJCARN COc1ccc(N2CCN(c3c(C(=O)c4ccccc4)cnc4ccc(F)cc43)CC2)cc1 ZINC000036370358 569088504 /nfs/dbraw/zinc/08/85/04/569088504.db2.gz ISMLJONHTBHETK-UHFFFAOYSA-N 0 0 441.506 4.940 50 10 IJCARN Cc1ccc(C)c(-c2nn(CN(C)Cc3ccc(N(C)C)cc3)c(=O)c3ccccc32)c1 ZINC000036802775 569137965 /nfs/dbraw/zinc/13/79/65/569137965.db2.gz ISIXUZKESMBDAB-UHFFFAOYSA-N 0 0 426.564 4.836 50 10 IJCARN COc1cc(OC)cc(C2=NN(C(=O)c3cccs3)[C@H](c3ccc(N(C)C)cc3)C2)c1 ZINC000170615696 569146608 /nfs/dbraw/zinc/14/66/08/569146608.db2.gz PMPVFSLBJHNNSP-QFIPXVFZSA-N 0 0 435.549 4.823 50 10 IJCARN COc1ccc(-n2c(C)cc(/C=c3\sc4nc5ccccc5n4c3=O)c2C)cc1Cl ZINC000015009069 569188130 /nfs/dbraw/zinc/18/81/30/569188130.db2.gz LQAPDKKUQUXRCS-NHDPSOOVSA-N 0 0 435.936 4.526 50 10 IJCARN COc1cc([C@H]2c3cccn3CCCN2Cc2ccc(N(C)C)cc2)cc(OC)c1OC ZINC000037522839 569198419 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ZINC000009612592 569552834 /nfs/dbraw/zinc/55/28/34/569552834.db2.gz PIEVBEIEERNFEY-UHFFFAOYSA-N 0 0 447.274 4.564 50 10 IJCARN CCC(=O)OCCNc1cc(N2CCCCCC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000009641488 569555701 /nfs/dbraw/zinc/55/57/01/569555701.db2.gz CYSABZGIMKNBQK-UHFFFAOYSA-N 0 0 433.508 4.785 50 10 IJCARN CC(C)C1=NN2C(=NC(=O)/C(=C/c3cn(Cc4ccccc4)c4ccccc34)C2=N)S1 ZINC000009730574 569564464 /nfs/dbraw/zinc/56/44/64/569564464.db2.gz MRBYOSMFDDDDPZ-KHCNQNERSA-N 0 0 427.533 4.965 50 10 IJCARN CCC1=NN2C(=NC(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)C2=N)S1 ZINC000009762153 569566448 /nfs/dbraw/zinc/56/64/48/569566448.db2.gz MHJMYUIDYQTSLW-CJHGCLHJSA-N 0 0 429.845 4.537 50 10 IJCARN COC(=O)C1=C(C)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C\c1ccc(C(=O)OC)cc1 ZINC000009846945 569571052 /nfs/dbraw/zinc/57/10/52/569571052.db2.gz QFCGHRAROCYKLG-YBEGLDIGSA-N 0 0 446.286 4.657 50 10 IJCARN COc1cc2c(cc1NCC(=O)N1c3ccccc3NC(=O)C[C@@H]1C)oc1ccccc12 ZINC000010185990 569578336 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Cc1cc(-c2csc(Nc3ccc(C)cc3)n2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000014065968 556359230 /nfs/dbraw/zinc/35/92/30/556359230.db2.gz LUADVPCZURVUID-UHFFFAOYSA-N 0 0 438.578 4.917 50 10 IJCARN CN(C)c1ccc(CN(C(=O)c2cc(=O)c3cc(Cl)ccc3o2)c2ccccn2)cc1 ZINC000028288351 556448190 /nfs/dbraw/zinc/44/81/90/556448190.db2.gz NDQFENRTNSMTFA-UHFFFAOYSA-N 0 0 433.895 4.754 50 10 IJCARN Cc1cc(C)c2oc(C(=O)N(Cc3ccc(N(C)C)cc3)c3ccccn3)cc(=O)c2c1 ZINC000028288252 556448194 /nfs/dbraw/zinc/44/81/94/556448194.db2.gz HSCYGFRICKPGBU-UHFFFAOYSA-N 0 0 427.504 4.718 50 10 IJCARN CN(C1=NC(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)S1)c1ccc(Cl)cc1 ZINC000015016151 556485533 /nfs/dbraw/zinc/48/55/33/556485533.db2.gz LVEYBLWYSHBMNM-PFONDFGASA-N 0 0 448.729 4.532 50 10 IJCARN CCN(Cc1ccc(N(C)C)cc1)C(=O)c1cc(-c2cccs2)nc2c1cnn2CC ZINC000032893626 556521326 /nfs/dbraw/zinc/52/13/26/556521326.db2.gz UFIPDCJVNOVAOD-UHFFFAOYSA-N 0 0 433.581 4.908 50 10 IJCARN O=C1/C(=C/c2cc3c(cc2Br)OCO3)SC(=S)N1C1CCCCC1 ZINC000013602680 556532999 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Cc1oc2c(ccc([O-])c2C[NH+]2CCCC2)c(=O)c1Oc1ccccc1Br ZINC000006498958 562946971 /nfs/dbraw/zinc/94/69/71/562946971.db2.gz USFJVBRAPROLHJ-UHFFFAOYSA-N 0 0 430.298 4.958 50 10 IJCARN CCC(CC)C1=NN2C(=NC(=O)/C(=C\c3ccc(OC(=O)c4ccco4)cc3)C2=N)S1 ZINC000009501726 562972435 /nfs/dbraw/zinc/97/24/35/562972435.db2.gz PROBVOLUNICVRW-WAKLOXMOSA-N 0 0 436.493 4.554 50 10 IJCARN COc1cc(/C=C2/C(=N)N3C=CSC3=NC2=O)ccc1OCCCOc1ccccc1C ZINC000013110865 562984482 /nfs/dbraw/zinc/98/44/82/562984482.db2.gz PJNKZZAHEARXBH-ZWEMGWPWSA-N 0 0 449.532 4.628 50 10 IJCARN CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cccc(O)c3)C2=O)cc1 ZINC000001168468 568674897 /nfs/dbraw/zinc/67/48/97/568674897.db2.gz YDXMSQHVOYUYNR-UYRXBGFRSA-N 0 0 426.563 4.575 50 10 IJCARN CCc1ccc(/C=C2\SC(=S)N(CCC(=O)N3CCCc4ccccc43)C2=O)cc1 ZINC000001218466 568740726 /nfs/dbraw/zinc/74/07/26/568740726.db2.gz IQEUGCAYORRWPO-PGMHBOJBSA-N 0 0 436.602 4.820 50 10 IJCARN CCCN1C(=O)C(=Cc2cc(Br)ccc2OCc2ccc(F)cc2)NC1=S ZINC000003662847 568753895 /nfs/dbraw/zinc/75/38/95/568753895.db2.gz UNRQEFZVEKGCNT-BOPFTXTBSA-N 0 0 449.345 4.635 50 10 IJCARN Cc1ccc(-c2ccc(/C=C3/C(=N)N4N=C(c5cccnc5)SC4=NC3=O)o2)cc1Cl ZINC000031952159 568760027 /nfs/dbraw/zinc/76/00/27/568760027.db2.gz MXRFYDRTKANVLC-KMFLQCEESA-N 0 0 447.907 4.971 50 10 IJCARN COc1cc(C=C2SC(Nc3cccc(C(F)(F)F)c3)=NC2=O)cc(OC)c1OC ZINC000001243678 568774684 /nfs/dbraw/zinc/77/46/84/568774684.db2.gz NTPGYMQNBCMQPC-SXGWCWSVSA-N 0 0 438.427 4.814 50 10 IJCARN CCOc1ccc(C2=N[C@H](c3ccc(C(=O)OC)cc3)N[C@H](c3ccccc3O)C2)cc1 ZINC000053363487 568866659 /nfs/dbraw/zinc/86/66/59/568866659.db2.gz MEVLCJFKESGBDB-ZCYQVOJMSA-N 0 0 430.504 4.800 50 10 IJCARN CCCC1=NN2C(=NC(=O)/C(=C\c3cc(C)n(-c4cc(C)ccc4OC)c3C)C2=N)S1 ZINC000033692259 568896025 /nfs/dbraw/zinc/89/60/25/568896025.db2.gz NZHLTNQWTJZNRT-IFSHFEHQSA-N 0 0 435.553 4.830 50 10 IJCARN Cc1cc(/C=C/C(=O)N2CCC(C(=O)N3CCC[C@H](C)C3)CC2)c(C)n1-c1ccccc1 ZINC000040090927 568896598 /nfs/dbraw/zinc/89/65/98/568896598.db2.gz HOSTXVXLGXYJIQ-SGWGQVFISA-N 0 0 433.596 4.604 50 10 IJCARN COCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)SC1=S ZINC000001828531 568915841 /nfs/dbraw/zinc/91/58/41/568915841.db2.gz IEVMLZQHVQQOEF-ZHZULCJRSA-N 0 0 435.574 4.695 50 10 IJCARN COc1cc([C@H]2OC(c3cccc(C)c3O)=NN2C(C)=O)ccc1OCc1ccccc1 ZINC000064567445 568933527 /nfs/dbraw/zinc/93/35/27/568933527.db2.gz ZOLYTYOMTSTJRH-RUZDIDTESA-N 0 0 432.476 4.527 50 10 IJCARN Cc1cc(OCC(=O)N(Cc2ccc(N(C)C)cc2)C[C@H]2CCCO2)cc(C)c1Cl ZINC000006747955 568972280 /nfs/dbraw/zinc/97/22/80/568972280.db2.gz NKQUNDXSPKFSQZ-OAQYLSRUSA-N 0 0 430.976 4.609 50 10 IJCARN CCN(CC)c1ccc([C@@H]2C(C(=O)Nc3ccccc3Cl)=C(C)Nc3ncnn32)cc1 ZINC000064963896 569000894 /nfs/dbraw/zinc/00/08/94/569000894.db2.gz TWOITHHWJXHOIU-OAQYLSRUSA-N 0 0 436.947 4.705 50 10 IJCARN CCOC(=O)N1CCC2(CC1)N=C(c1ccc(F)cc1)C[C@H](c1cc(Cl)ccc1O)N2 ZINC000065297990 569131861 /nfs/dbraw/zinc/13/18/61/569131861.db2.gz IARJTKLFUICYOX-HXUWFJFHSA-N 0 0 445.922 4.657 50 10 biogenic IJCARN CCOC(=O)N1CCC2(CC1)N=C(c1ccc(C)cc1)C[C@@H](c1cc(Cl)ccc1O)N2 ZINC000065297947 569131884 /nfs/dbraw/zinc/13/18/84/569131884.db2.gz ZDBLLLZVTABJFV-NRFANRHFSA-N 0 0 441.959 4.826 50 10 biogenic IJCARN COc1cccc(C(=O)COC(=O)c2sc3nc(-c4ccccc4)c(C)cc3c2N)c1 ZINC000013575470 569155903 /nfs/dbraw/zinc/15/59/03/569155903.db2.gz RVSQRNBTQNQUMD-UHFFFAOYSA-N 0 0 432.501 4.902 50 10 IJCARN Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)c2ccc(O)c(O)c2)c(C)c1 ZINC000089616366 569160020 /nfs/dbraw/zinc/16/00/20/569160020.db2.gz DEZOWYNSKFKIRC-UHFFFAOYSA-N 0 0 445.544 4.861 50 10 IJCARN CCN1C(=O)/C(=C\c2ccc(OC(=O)c3ccc(Cl)cc3)c(OC)c2)SC1=S ZINC000027531651 569266093 /nfs/dbraw/zinc/26/60/93/569266093.db2.gz AKRNLNPANTVPHH-GZTJUZNOSA-N 0 0 433.938 4.789 50 10 IJCARN CCCCc1ccc(-c2nc3ccccc3c(=O)n2NCc2cc(OC)ccc2O)cc1 ZINC000027532311 569266596 /nfs/dbraw/zinc/26/65/96/569266596.db2.gz DLDCKLPGLOCONA-UHFFFAOYSA-N 0 0 429.520 4.864 50 10 IJCARN COc1ccc(-n2c(C)cc(C(=O)COC(=O)Cc3coc4cc(OC)ccc34)c2C)cc1 ZINC000013017050 569307143 /nfs/dbraw/zinc/30/71/43/569307143.db2.gz YYOMVICTSVHGLC-UHFFFAOYSA-N 0 0 447.487 4.826 50 10 IJCARN COc1ccc(C2N(Cc3ccc(N(C)C)cc3)CCN2Cc2ccc(N(C)C)cc2)cc1 ZINC000019330480 569318474 /nfs/dbraw/zinc/31/84/74/569318474.db2.gz SGUYKBWOZZWATG-UHFFFAOYSA-N 0 0 444.623 4.844 50 10 IJCARN COc1ccc(-n2c(C)cc(/C=C3/C(=N)N4C=C(C)SC4=NC3=O)c2C)cc1Cl ZINC000020037430 569332763 /nfs/dbraw/zinc/33/27/63/569332763.db2.gz HCQFJJNGOZBVSN-KZFMJZFPSA-N 0 0 426.929 4.923 50 10 IJCARN COc1cc([C@H]2Oc3ccccc3[C@H]3CC(c4cc(C)ccc4O)=NN32)cc(OC)c1OC ZINC000020070884 569333346 /nfs/dbraw/zinc/33/33/46/569333346.db2.gz GTQLLNKHOIZCCS-FQRUVTKNSA-N 0 0 446.503 4.969 50 10 IJCARN COc1ccc(OC)c([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccccc4O)=NN32)c1 ZINC000020070989 569333544 /nfs/dbraw/zinc/33/35/44/569333544.db2.gz DDQDXBMZGSZJRQ-NBGIEHNGSA-N 0 0 432.476 4.660 50 10 IJCARN COc1ccc([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4cc(C)ccc4O)=NN32)c(OC)c1 ZINC000020071110 569333548 /nfs/dbraw/zinc/33/35/48/569333548.db2.gz RLUQDFPZOBALDB-HFZDXXHNSA-N 0 0 446.503 4.969 50 10 IJCARN CCCC1=NN2C(=NC(=O)/C(=C/c3cccn3-c3ccc(Br)cc3)C2=N)S1 ZINC000020210423 569356128 /nfs/dbraw/zinc/35/61/28/569356128.db2.gz TVPULJQOAYPQQT-JXTMRIRHSA-N 0 0 442.342 4.659 50 10 IJCARN COc1ccc(N2CCN([C@H](c3cccs3)[C@H](C)NC(=O)c3cccs3)CC2)cc1 ZINC000020289555 569359471 /nfs/dbraw/zinc/35/94/71/569359471.db2.gz QULFDIRNXBKOKN-JTSKRJEESA-N 0 0 441.622 4.500 50 10 IJCARN CCCC1=NN2C(=NC(=O)/C(=C/c3cccc(OCCOc4ccc(C)cc4)c3)C2=N)S1 ZINC000096568972 569401386 /nfs/dbraw/zinc/40/13/86/569401386.db2.gz INWFJBSLTAYOKG-NCNWTYLVSA-N 0 0 448.548 4.872 50 10 IJCARN Cc1cc(C(=O)OCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c(C)n1-c1ccc(F)cc1 ZINC000002635548 569412872 /nfs/dbraw/zinc/41/28/72/569412872.db2.gz LKPKWMJZTNLBAY-UHFFFAOYSA-N 0 0 445.834 4.590 50 10 IJCARN COc1ccc(Cl)cc1-n1c(C)cc(C(=O)OCC(=O)Nc2ccccc2C)c1C ZINC000003321713 569446002 /nfs/dbraw/zinc/44/60/02/569446002.db2.gz LWBRCAFUFGWFDD-UHFFFAOYSA-N 0 0 426.900 4.860 50 10 IJCARN Cc1nc2ccccc2c(C)c1CC(=O)N(Cc1ccc(N(C)C)cc1)C[C@H]1CCCO1 ZINC000008428279 569464215 /nfs/dbraw/zinc/46/42/15/569464215.db2.gz UBMJKOKDCVSLEK-HSZRJFAPSA-N 0 0 431.580 4.668 50 10 IJCARN CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OCCOc2cccc(C)c2)SC1=S ZINC000008916049 569485708 /nfs/dbraw/zinc/48/57/08/569485708.db2.gz NZKYICGJXODBOW-UYRXBGFRSA-N 0 0 444.534 4.582 50 10 IJCARN O=C(/C=C\c1ccc(Cl)cc1)NC(=S)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000009076577 569500339 /nfs/dbraw/zinc/50/03/39/569500339.db2.gz RVBVZOSBNMCSBC-GHXNOFRVSA-N 0 0 446.915 4.642 50 10 IJCARN Cc1cc(/C=C2\C(=N)N3N=C(c4ccco4)SC3=NC2=O)c(C)n1-c1c(C)cccc1C ZINC000009161266 569508734 /nfs/dbraw/zinc/50/87/34/569508734.db2.gz OMTUOKPPMFEGKE-SCORJZKRSA-N 0 0 443.532 4.971 50 10 IJCARN CCOc1ccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(C(C)C)SC4=NC3=O)c2C)cc1 ZINC000009192170 569510708 /nfs/dbraw/zinc/51/07/08/569510708.db2.gz UCXSWHAITWKZCZ-IEHORWCKSA-N 0 0 435.553 4.768 50 10 IJCARN COc1cc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)cc(Br)c1O ZINC000009296523 569520483 /nfs/dbraw/zinc/52/04/83/569520483.db2.gz BQNSIIWSAGDWIQ-NTEUORMPSA-N 0 0 428.373 4.697 50 10 IJCARN CCOc1ccc(N(C)[C@@H](CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1 ZINC000009409379 569530971 /nfs/dbraw/zinc/53/09/71/569530971.db2.gz YUCTZZPLEIUEDM-QHCPKHFHSA-N 0 0 444.984 4.895 50 10 IJCARN COc1ccc(Cl)cc1C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCc2ccccc21 ZINC000009526957 569544603 /nfs/dbraw/zinc/54/46/03/569544603.db2.gz XUWNSCOIFCRZBP-DEOSSOPVSA-N 0 0 449.982 4.948 50 10 IJCARN COC(=O)C1=C(C)N(c2cccc(Cl)c2)C(=O)/C1=C\c1ccc(Br)cc1 ZINC000009845880 569570936 /nfs/dbraw/zinc/57/09/36/569570936.db2.gz STPOBHVNWMQTIB-YVLHZVERSA-N 0 0 432.701 4.980 50 10 IJCARN COc1ccc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1Cl ZINC000002532785 132254890 /nfs/dbraw/zinc/25/48/90/132254890.db2.gz QRDFHJVQHQIAHX-UHFFFAOYSA-N 0 0 432.863 4.932 50 10 IJCARN CCN1c2ccccc2C=C/C1=C\c1ccc2ccc(C)cc2[n+]1CCCS(=O)(=O)[O-] ZINC000003656510 132267147 /nfs/dbraw/zinc/26/71/47/132267147.db2.gz DSXDUKLHGXQRQN-UHFFFAOYSA-O 0 0 435.569 4.608 50 10 IJCARN CN(C)c1ccc([C@@H]2C(=O)N(c3ccccc3F)CC(=O)N2c2ccc(Cl)cc2)cc1 ZINC000009130179 132305968 /nfs/dbraw/zinc/30/59/68/132305968.db2.gz UORKBNDEXWBFED-HSZRJFAPSA-N 0 0 437.902 4.666 50 10 IJCARN CCC(CC)C(=O)Nc1c2ccccc2oc1C(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000009251212 132310844 /nfs/dbraw/zinc/31/08/44/132310844.db2.gz BNFRQRWOYYRZKF-UHFFFAOYSA-N 0 0 449.551 4.779 50 10 IJCARN CCC(=O)OCCNc1cc(N2CCC[C@@H](C)C2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000009641289 132324405 /nfs/dbraw/zinc/32/44/05/132324405.db2.gz NYWIDXLRBWTWLW-OAHLLOKOSA-N 0 0 433.508 4.641 50 10 IJCARN CC(C)c1ccc(-n2cccc2/C=C2\C(=N)N3N=C(c4ccco4)SC3=NC2=O)cc1 ZINC000020210713 519834109 /nfs/dbraw/zinc/83/41/09/519834109.db2.gz FPJKHBYBASDOCO-HORDIMCOSA-N 0 0 429.505 4.861 50 10 IJCARN CCC1=NN2C(=NC(=O)/C(=C\c3cc(C)n(-c4ccc(F)c(Cl)c4)c3C)C2=N)S1 ZINC000035306081 519849827 /nfs/dbraw/zinc/84/98/27/519849827.db2.gz REAOAOGGXAAPOW-UYAJQHSGSA-N 0 0 429.908 4.916 50 10 IJCARN CCOC(=O)C[C@H](NC(=O)NCc1cc(C)n(-c2cccc(C)c2)c1C)c1ccccc1 ZINC000020943419 520886372 /nfs/dbraw/zinc/88/63/72/520886372.db2.gz PQPOMNQNEUVMAB-DEOSSOPVSA-N 0 0 433.552 4.896 50 10 IJCARN CCC(=O)Oc1ccc(/C=C2/C(=O)N(c3cccc(C(F)(F)F)c3)N=C2C)cc1OC ZINC000034846777 521232259 /nfs/dbraw/zinc/23/22/59/521232259.db2.gz DMZGKLFFOTZSQA-LICLKQGHSA-N 0 0 432.398 4.836 50 10 IJCARN CCN1C(=O)/C(=C\c2ccccc2OCCOCCOc2ccc(C)cc2)SC1=S ZINC000015768578 521516945 /nfs/dbraw/zinc/51/69/45/521516945.db2.gz GKFJADSTPBXHMZ-LTGZKZEYSA-N 0 0 443.590 4.691 50 10 IJCARN CCC(CC)CNC(=O)c1cc(N2CCN(c3ccc(OC)cc3)CC2)nc2ccccc21 ZINC000023334684 521532523 /nfs/dbraw/zinc/53/25/23/521532523.db2.gz RNLKTUSRWJNDGK-UHFFFAOYSA-N 0 0 446.595 4.736 50 10 IJCARN COc1cc(C=C2SC(Nc3cccc(C(F)(F)F)c3)=NC2=O)cc2c1OCCO2 ZINC000021334169 521976597 /nfs/dbraw/zinc/97/65/97/521976597.db2.gz FHPNDZZZHFLHBF-SXGWCWSVSA-N 0 0 436.411 4.568 50 10 IJCARN COC(=O)CC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)Nc1ccc(Cl)cc1 ZINC000017967785 522935485 /nfs/dbraw/zinc/93/54/85/522935485.db2.gz YJBKORUNAYZNEE-XDHOZWIPSA-N 0 0 440.912 4.602 50 10 IJCARN COc1ccc(N2CCN(C(=O)c3c4cc(C)ccc4nnc3-c3ccccc3)CC2)cc1 ZINC000032953358 524417394 /nfs/dbraw/zinc/41/73/94/524417394.db2.gz DOVJBBLNQORUKR-UHFFFAOYSA-N 0 0 438.531 4.576 50 10 IJCARN N=C1/C(=C\c2cccn2-c2ccc3ccccc3c2)C(=O)N=C2SC(C(F)(F)F)=NN21 ZINC000032964483 526838479 /nfs/dbraw/zinc/83/84/79/526838479.db2.gz JHMAYHSOWQWFPN-IYYUQOEFSA-N 0 0 439.422 4.812 50 10 IJCARN COc1ccc(N2CCOCC2)c(NC(=O)c2sc3c(cccc3[N+](=O)[O-])c2Cl)c1 ZINC000009306547 536705154 /nfs/dbraw/zinc/70/51/54/536705154.db2.gz HKRYXDGYEQYNPC-UHFFFAOYSA-N 0 0 447.900 4.560 50 10 IJCARN CCOc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(Cl)c1OCc1ccccc1F ZINC000001147785 555654403 /nfs/dbraw/zinc/65/44/03/555654403.db2.gz ITVRPNZKSCUDIG-ZDLGFXPLSA-N 0 0 448.903 4.563 50 10 IJCARN CCN(CC)c1ccc(C2N(C(=O)c3ccccc3)CCN2C(=O)c2ccccc2)cc1 ZINC000001420850 555695271 /nfs/dbraw/zinc/69/52/71/555695271.db2.gz KXNUYIMAHMFCNE-UHFFFAOYSA-N 0 0 427.548 4.830 50 10 IJCARN Cc1cc2c3c(c1)[C@](C)(c1ccccc1)CC(C)(C)N3C(=O)C2=C1SC(=S)NC1=O ZINC000002442038 555779479 /nfs/dbraw/zinc/77/94/79/555779479.db2.gz XGGXKKBPFRZYPT-YKZVTOKOSA-N 0 0 434.586 4.689 50 10 IJCARN Cc1cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c(C)n1-c1cc(C)ccn1 ZINC000006430586 556087266 /nfs/dbraw/zinc/08/72/66/556087266.db2.gz QIAHCGBAFBEUTC-UDWIEESQSA-N 0 0 448.504 4.942 50 10 IJCARN CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccc(N(CC)CC)cc1 ZINC000008453039 556183700 /nfs/dbraw/zinc/18/37/00/556183700.db2.gz KREZUXCDHBGJHE-QHCPKHFHSA-N 0 0 449.580 4.941 50 10 IJCARN O=C1/C(=C/c2cccc(Br)c2)SC(=S)N1Cc1ccc2c(c1)OCO2 ZINC000009190121 556252955 /nfs/dbraw/zinc/25/29/55/556252955.db2.gz FMDFHQSNLQHVHC-PXNMLYILSA-N 0 0 434.336 4.579 50 10 IJCARN CSc1nc2ccccc2n1C(=O)CCN1C(=O)/C(=C/c2cccs2)SC1=S ZINC000009241681 556266668 /nfs/dbraw/zinc/26/66/68/556266668.db2.gz RTMQQODYMJEKEQ-PTNGSMBKSA-N 0 0 445.616 4.751 50 10 IJCARN CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(O)cc3)C2=O)cc1 ZINC000013774062 556306624 /nfs/dbraw/zinc/30/66/24/556306624.db2.gz QKPGVFIZIPUVRN-RGEXLXHISA-N 0 0 426.563 4.575 50 10 IJCARN COc1cc(/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)ccc1OCc1ccccc1 ZINC000013802236 556310865 /nfs/dbraw/zinc/31/08/65/556310865.db2.gz NUUVAWWPGXZYFS-GQZSXMDHSA-N 0 0 434.521 4.549 50 10 IJCARN O=C(CSc1ncc(-c2ccccc2)n1Cc1ccco1)N[C@@H]1CCOc2ccccc21 ZINC000032883959 556509726 /nfs/dbraw/zinc/50/97/26/556509726.db2.gz NMHVNXAJLRGATI-OAQYLSRUSA-N 0 0 445.544 4.924 50 10 IJCARN COc1cccc(C(=O)N[C@H](c2cccc([N+](=O)[O-])c2)c2c(O)ccc3ccccc32)c1 ZINC000015821732 556553880 /nfs/dbraw/zinc/55/38/80/556553880.db2.gz PKSIKHBJVYBDEX-XMMPIXPASA-N 0 0 428.444 4.982 50 10 IJCARN CCOC(=O)/C=C(\C)N1N=C2c3cc(OC)ccc3CC[C@H]2[C@H]1c1ccc(N(C)C)cc1 ZINC000016671680 556621621 /nfs/dbraw/zinc/62/16/21/556621621.db2.gz ZLNBCBAEJXUTSZ-AUZKHBMFSA-N 0 0 433.552 4.552 50 10 IJCARN Cc1cc(C(=O)Nc2nnc(C(F)(F)F)s2)c(C)n1-c1cccc(Br)c1 ZINC000059921951 556805506 /nfs/dbraw/zinc/80/55/06/556805506.db2.gz MTWLXUATPKEXIP-UHFFFAOYSA-N 0 0 445.264 4.979 50 10 IJCARN CCCC1=NN2C(=NC(=O)/C(=C/c3cccc(OCCOc4ccccc4)c3)C2=N)S1 ZINC000034262318 556816761 /nfs/dbraw/zinc/81/67/61/556816761.db2.gz ZMTUNRGUOPTZAN-HUBONXQRSA-N 0 0 434.521 4.564 50 10 IJCARN [O-]c1c([C@@H](c2ccccn2)[NH+]2CCN(c3ccccc3)CC2)cc(Cl)c2cccnc12 ZINC000020192793 556996550 /nfs/dbraw/zinc/99/65/50/556996550.db2.gz DSSFOBFPFJKJMX-DEOSSOPVSA-N 0 0 430.939 4.900 50 10 IJCARN COc1ccc(N2CCN([C@H](c3cccs3)[C@H](C)NC(=O)C3CCCCC3)CC2)cc1 ZINC000023181596 557045350 /nfs/dbraw/zinc/04/53/50/557045350.db2.gz IJNUJIFILVROLX-CYFREDJKSA-N 0 0 441.641 4.705 50 10 IJCARN COc1ccccc1C(=O)NN1C(=O)/C(=C\c2ccc(Cl)cc2Cl)SC1=S ZINC000033293742 557076637 /nfs/dbraw/zinc/07/66/37/557076637.db2.gz WFKYPGDNSWJXCV-OVCLIPMQSA-N 0 0 439.345 4.548 50 10 IJCARN Cc1ccc(N2C=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccc(Cl)cc32)cc1 ZINC000049003964 557091957 /nfs/dbraw/zinc/09/19/57/557091957.db2.gz LRMLXWOLXMJTDC-UHFFFAOYSA-N 0 0 430.957 4.674 50 10 IJCARN CC1CCN(C(=O)C2=CN(c3ccccc3F)c3cc(Cl)ccc3S2(=O)=O)CC1 ZINC000049003984 557092285 /nfs/dbraw/zinc/09/22/85/557092285.db2.gz SNVJXRHQFQQVBM-UHFFFAOYSA-N 0 0 434.920 4.504 50 10 IJCARN Cc1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(C)c3C)C2=O)c(C)n1-c1cc[nH+]cc1 ZINC000033334428 557118708 /nfs/dbraw/zinc/11/87/08/557118708.db2.gz MATWTPZQKPKOEF-MOSHPQCFSA-N 0 0 430.533 4.778 50 10 IJCARN O=C(CCN1C(=O)/C(=C\c2ccc(Cl)cc2Cl)SC1=S)Nc1nccs1 ZINC000033347622 557122995 /nfs/dbraw/zinc/12/29/95/557122995.db2.gz LRPMMIIPHWKMBY-KPKJPENVSA-N 0 0 444.390 4.680 50 10 IJCARN COc1cc2c(cc1NCC(=O)Nc1ccc(N3CCCC3=O)cc1)oc1ccccc12 ZINC000011619499 557212323 /nfs/dbraw/zinc/21/23/23/557212323.db2.gz DEJFYEUEMBTUOR-UHFFFAOYSA-N 0 0 429.476 4.772 50 10 IJCARN COC(=O)C1=C(C)N(c2cc(Cl)cc(Cl)c2)C(=O)/C1=C\c1cc(OC)ccc1OC ZINC000018190233 557246435 /nfs/dbraw/zinc/24/64/35/557246435.db2.gz JPIWYDIWEYNPPE-LSCVHKIXSA-N 0 0 448.302 4.888 50 10 IJCARN COc1ccc(/C=C/C(=O)Oc2ccc(/C=C3\SC(=S)N(C(C)C)C3=O)cc2)cc1 ZINC000026687348 557246494 /nfs/dbraw/zinc/24/64/94/557246494.db2.gz JUIWNNOQETZZDW-OILIPECNSA-N 0 0 439.558 4.924 50 10 IJCARN O=C(Oc1ccc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1)c1ccco1 ZINC000026965571 557252824 /nfs/dbraw/zinc/25/28/24/557252824.db2.gz XMJGNXCEKJTHKW-HKWRFOASSA-N 0 0 435.526 4.943 50 10 IJCARN CN(c1c(N)n(-c2ccccc2)nc1/N=N/c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000027016190 557253966 /nfs/dbraw/zinc/25/39/66/557253966.db2.gz VMJGCKMDJNXUOJ-OCOZRVBESA-N 0 0 432.509 4.695 50 10 IJCARN COc1ccc(CNC=C2C(=O)N(c3nc4ccccc4s3)N=C2c2ccccc2)cc1 ZINC000103624998 557317012 /nfs/dbraw/zinc/31/70/12/557317012.db2.gz UFLRSWNSNFHZEB-CAPFRKAQSA-N 0 0 440.528 4.730 50 10 IJCARN CCCCOc1ccc(/C=C2\SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)cc1 ZINC000033424459 557396368 /nfs/dbraw/zinc/39/63/68/557396368.db2.gz UYOGFYOPHHQNPR-NKFKGCMQSA-N 0 0 435.593 4.654 50 10 IJCARN CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(C[NH+]2CCCCC2)c1[O-] ZINC000001099034 562920496 /nfs/dbraw/zinc/92/04/96/562920496.db2.gz LSWPGBQTBQUIMB-UHFFFAOYSA-N 0 0 431.536 4.909 50 10 IJCARN CCn1c(-c2ccc(Br)cc2)cnc1SCC(=O)Nc1nc(C)cs1 ZINC000044085655 568747332 /nfs/dbraw/zinc/74/73/32/568747332.db2.gz CAHQLYNDTYEYTE-UHFFFAOYSA-N 0 0 437.388 4.828 50 10 IJCARN Cc1cc(NC(=O)CSc2ncc(-c3cccc([N+](=O)[O-])c3)n2Cc2ccccc2)no1 ZINC000044086356 568748016 /nfs/dbraw/zinc/74/80/16/568748016.db2.gz GCLQZKVPOBJCSV-UHFFFAOYSA-N 0 0 449.492 4.534 50 10 IJCARN CC(C)c1cccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccc(F)cc32)c1 ZINC000263618248 568778215 /nfs/dbraw/zinc/77/82/15/568778215.db2.gz RYFNFGLLBWGRQY-UHFFFAOYSA-N 0 0 428.529 4.728 50 10 IJCARN O=C(NN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)c1ccc(Cl)cc1Cl ZINC000001452278 568818888 /nfs/dbraw/zinc/81/88/88/568818888.db2.gz NJTJUPFSSNUQFH-AUWJEWJLSA-N 0 0 427.309 4.679 50 10 IJCARN COC(=O)c1cccc2c1N[C@H](c1cc3c(cc1Br)OCO3)[C@@H]1CC=C[C@@H]21 ZINC000013389239 568824145 /nfs/dbraw/zinc/82/41/45/568824145.db2.gz YOIPCGLGFSOBCT-SCLGINMFSA-N 0 0 428.282 4.791 50 10 IJCARN COC(=O)C1=CN(c2ccc(Oc3ccccc3)cc2)c2cc(F)ccc2S1(=O)=O ZINC000064979195 569078191 /nfs/dbraw/zinc/07/81/91/569078191.db2.gz UJKPJEYOLQAHBA-UHFFFAOYSA-N 0 0 425.437 4.558 50 10 IJCARN COC(=O)c1cccc2c1N[C@H](c1cc3c(cc1Br)OCO3)[C@H]1CC=C[C@@H]21 ZINC000001461873 569176975 /nfs/dbraw/zinc/17/69/75/569176975.db2.gz YOIPCGLGFSOBCT-LOOLNKMNSA-N 0 0 428.282 4.791 50 10 IJCARN CCC[NH+](CCC)Cc1c([O-])ccc2c(-c3cc4cccc(OC)c4oc3=O)cc(=O)oc21 ZINC000002129804 569184310 /nfs/dbraw/zinc/18/43/10/569184310.db2.gz DVNBAWKEGPBOJM-UHFFFAOYSA-N 0 0 449.503 4.903 50 10 biogenic IJCARN CN(C)c1ccc(/C=C2/SC(=O)N(CNc3ccccc3Br)C2=O)cc1 ZINC000003067953 569213126 /nfs/dbraw/zinc/21/31/26/569213126.db2.gz ZYQZPNPOCMRXSD-GZTJUZNOSA-N 0 0 432.343 4.621 50 10 IJCARN COc1ccc(/C=C2\N=C(c3ccc(Br)cc3)N(c3nccs3)C2=O)cc1 ZINC000002241965 569213610 /nfs/dbraw/zinc/21/36/10/569213610.db2.gz DXFVHKVEMKRQJT-ATVHPVEESA-N 0 0 440.322 4.749 50 10 IJCARN COc1cccc(C2=N/C(=C/c3ccccc3OC)C(=O)N2c2ccc(OC)c(OC)c2)c1 ZINC000027522192 569253595 /nfs/dbraw/zinc/25/35/95/569253595.db2.gz JSYFYESSMYMZKG-RCCKNPSSSA-N 0 0 444.487 4.556 50 10 IJCARN COc1cc2c(cc1OC)CN(Cc1c3c(C(=O)c4ccco4)coc3ccc1O)CC2 ZINC000253407248 569265483 /nfs/dbraw/zinc/26/54/83/569265483.db2.gz JRFIKCCFQAPGKP-UHFFFAOYSA-N 0 0 433.460 4.538 50 10 biogenic IJCARN CCN1C(=O)/C(=C\c2ccc(OCCOCCOc3ccc(C)cc3)cc2)SC1=S ZINC000027531657 569266250 /nfs/dbraw/zinc/26/62/50/569266250.db2.gz HADYNTRILZRHBU-LTGZKZEYSA-N 0 0 443.590 4.691 50 10 IJCARN Cc1cc(C=C2C(=O)NC(=S)N(Cc3ccccc3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000002393335 569297990 /nfs/dbraw/zinc/29/79/90/569297990.db2.gz IZLZPVJVWFVUOG-BKUYFWCQSA-N 0 0 449.963 4.574 50 10 IJCARN CC(=O)[C@@H]1[C@@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(F)ccc3N21 ZINC000002442979 569304250 /nfs/dbraw/zinc/30/42/50/569304250.db2.gz BEXVXZJFNJFRKD-ISJGIBHGSA-N 0 0 437.470 4.848 50 10 IJCARN Cc1cc(C(=O)COC(=O)[C@H](C)NC(=O)c2cccc(C)c2)c(C)n1-c1ccc(C)c(C)c1 ZINC000013069337 569308865 /nfs/dbraw/zinc/30/88/65/569308865.db2.gz GYTDYODALANHLK-FQEVSTJZSA-N 0 0 446.547 4.564 50 10 IJCARN CC1=CN2C(=NC(=O)/C(=C\c3cn(Cc4ccc5c(c4)OCO5)c4ccccc34)C2=N)S1 ZINC000020037470 569332778 /nfs/dbraw/zinc/33/27/78/569332778.db2.gz YDXPNPDOQWNZHB-MFQHCGCSSA-N 0 0 442.500 4.585 50 10 IJCARN COc1cc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4O)=NN32)cc(OC)c1OC ZINC000020070630 569333415 /nfs/dbraw/zinc/33/34/15/569333415.db2.gz UGYATWFQJGRTEH-UQBPGWFLSA-N 0 0 432.476 4.660 50 10 IJCARN COc1ccc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4cc(C)ccc4O)=NN32)c(OC)c1 ZINC000020071113 569333594 /nfs/dbraw/zinc/33/35/94/569333594.db2.gz RLUQDFPZOBALDB-RLWLMLJZSA-N 0 0 446.503 4.969 50 10 IJCARN COc1cccc([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4cc(C)ccc4O)=NN32)c1OC ZINC000020071098 569333606 /nfs/dbraw/zinc/33/36/06/569333606.db2.gz XXRRSQTXBDQUFM-RXFWQSSRSA-N 0 0 446.503 4.969 50 10 IJCARN COc1ccc([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4cc(OC)ccc4O)=NN32)cc1 ZINC000020071323 569333646 /nfs/dbraw/zinc/33/36/46/569333646.db2.gz SFCZNIANLAOCEM-SQJMNOBHSA-N 0 0 432.476 4.660 50 10 IJCARN COc1cccc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4cc(OC)ccc4O)=NN32)c1 ZINC000020071344 569333682 /nfs/dbraw/zinc/33/36/82/569333682.db2.gz SOZUXTOOUCMDTD-BWKNWUBXSA-N 0 0 432.476 4.660 50 10 IJCARN CC1=CC2=NC(=O)/C(=C\c3ccc(OCCCOc4ccc(C)c(C)c4)cc3)C(=N)N2O1 ZINC000020236449 569357367 /nfs/dbraw/zinc/35/73/67/569357367.db2.gz YNLKODCAAGEKCH-DRIWLZCMSA-N 0 0 431.492 4.602 50 10 IJCARN CC(C)N1C(=O)C(=CNc2cc(Cl)ccc2Cl)C(=O)N(CCc2ccccc2)C1=O ZINC000096580439 569401708 /nfs/dbraw/zinc/40/17/08/569401708.db2.gz YIAPZEYJHATYPO-LGMDPLHJSA-N 0 0 446.334 4.731 50 10 IJCARN COc1ccccc1-c1nnc(SCC(=O)c2cc(C)n(-c3ccccc3)c2C)n1C ZINC000003366958 569448216 /nfs/dbraw/zinc/44/82/16/569448216.db2.gz CGIICHVKLFFALP-UHFFFAOYSA-N 0 0 432.549 4.873 50 10 IJCARN COc1ccccc1C(=O)NN1C(=O)S/C(=C/c2ccc(Br)cc2)C1=S ZINC000008765874 569474813 /nfs/dbraw/zinc/47/48/13/569474813.db2.gz KIAUKQCFOJCAPG-XNTDXEJSSA-N 0 0 449.351 4.640 50 10 IJCARN CCC1=NN2C(=NC(=O)/C(=C/c3cn(CCOc4ccccc4)c4ccccc34)C2=N)S1 ZINC000008836197 569478007 /nfs/dbraw/zinc/47/80/07/569478007.db2.gz NQMKKSNHNOROOT-NLEVOZIKSA-N 0 0 443.532 4.749 50 10 IJCARN COC(=O)C1=C(C)N(Cc2ccco2)C(=O)/C1=C\c1cc(C)n(-c2ccc(OC)cc2)c1C ZINC000008872517 569480933 /nfs/dbraw/zinc/48/09/33/569480933.db2.gz RIUACLRLHWAWPL-UCQKPKSFSA-N 0 0 446.503 4.569 50 10 IJCARN COc1ccc(C2(Nc3cc(Cl)c(OC)cc3OC)C(=O)c3ccccc3C2=O)cc1 ZINC000009265996 569517437 /nfs/dbraw/zinc/51/74/37/569517437.db2.gz NZIBUUPDTBYNNJ-UHFFFAOYSA-N 0 0 437.879 4.752 50 10 IJCARN Cc1cc(/C=C2\C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)c(C)n1-c1cccc(C)c1C ZINC000009293705 569520323 /nfs/dbraw/zinc/52/03/23/569520323.db2.gz BDYVNBJWQANUJG-DEQORODZSA-N 0 0 445.470 4.892 50 10 IJCARN CCOC(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1CC(c3ccccc3O)=NN12 ZINC000009420603 569532660 /nfs/dbraw/zinc/53/26/60/569532660.db2.gz GDZLYQBTCCCNGF-LJQANCHMSA-N 0 0 441.915 4.538 50 10 IJCARN CCc1cc2c(=O)c(-c3nncn3-c3ccccc3)coc2c(C[NH+]2CCC(C)CC2)c1[O-] ZINC000010037805 569577507 /nfs/dbraw/zinc/57/75/07/569577507.db2.gz BMJZDVSMESNPCE-UHFFFAOYSA-N 0 0 444.535 4.541 50 10 IJCARN CCOC(=O)c1[nH]c2ccc(Cl)cc2c1/N=N/N1CCN(c2ccc(F)cc2)CC1 ZINC000002259763 132250425 /nfs/dbraw/zinc/25/04/25/132250425.db2.gz IZGSEQMQYBHPDI-OCEACIFDSA-N 0 0 429.883 4.958 50 10 IJCARN CCCCOc1ccc(/C=C2/SC(N3CCN(c4ccccc4C)CC3)=NC2=O)cc1 ZINC000002314162 132252026 /nfs/dbraw/zinc/25/20/26/132252026.db2.gz QWMRPNJDRPBCPE-PTGBLXJZSA-N 0 0 435.593 4.966 50 10 IJCARN COc1ccc(C=C2C(=O)N(c3cccc(C)c3)C(=O)N(c3cccc(C)c3)C2=O)cc1 ZINC000002559371 132255124 /nfs/dbraw/zinc/25/51/24/132255124.db2.gz XDXJUUHNJODLNM-UHFFFAOYSA-N 0 0 426.472 4.895 50 10 IJCARN O=C1N=C(N2CCN(c3cccc4ccccc43)CC2)S/C1=C/c1cccc([N+](=O)[O-])c1 ZINC000009071497 132301753 /nfs/dbraw/zinc/30/17/53/132301753.db2.gz KIOLNMLJXMPYLK-CJLVFECKSA-N 0 0 444.516 4.541 50 10 IJCARN COc1ccc(F)cc1C(=O)CSc1ncc(-c2ccccc2)n1C[C@H]1CCCO1 ZINC000012535678 524298647 /nfs/dbraw/zinc/29/86/47/524298647.db2.gz MUQCADPKZQJPRO-GOSISDBHSA-N 0 0 426.513 4.852 50 10 IJCARN C[C@@H]1C[C@H](C)C[N@@H+](Cc2c([O-])ccc3c(-c4cc5ccccc5oc4=O)cc(=O)oc32)C1 ZINC000012876999 525383083 /nfs/dbraw/zinc/38/30/83/525383083.db2.gz CGYBCGQMQSDUJC-IYBDPMFKSA-N 0 0 431.488 4.750 50 10 biogenic IJCARN Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)N(C)Cc1ccc(N(C)C)cc1 ZINC000012694242 526297265 /nfs/dbraw/zinc/29/72/65/526297265.db2.gz CMCPRYRYRJFAEU-UHFFFAOYSA-N 0 0 431.367 4.885 50 10 IJCARN COc1ccc(N2CCN(C(=O)c3oc4ccccc4c3COc3ccccc3)CC2)cc1 ZINC000009511241 536691432 /nfs/dbraw/zinc/69/14/32/536691432.db2.gz JOPKGCREQUDKGQ-UHFFFAOYSA-N 0 0 442.515 4.983 50 10 IJCARN Cc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c(C)n1-c1ccc(Cl)c(Cl)c1 ZINC000000977307 555592679 /nfs/dbraw/zinc/59/26/79/555592679.db2.gz XGXJOXMVDCIGCG-WOJGMQOQSA-N 0 0 426.303 4.862 50 10 IJCARN COc1ccc(CCN2C(=O)c3ccccc3N[C@@H]2c2ccc(N(C)C)cc2)cc1OC ZINC000001045543 555610941 /nfs/dbraw/zinc/61/09/41/555610941.db2.gz IMCIRQLAJWFLMU-VWLOTQADSA-N 0 0 431.536 4.579 50 10 IJCARN COc1cccc(NC(=O)CCCN2C(=O)/C(=C\c3ccc(C)cc3)SC2=S)c1 ZINC000001183436 555673096 /nfs/dbraw/zinc/67/30/96/555673096.db2.gz DYZJQSRCGHEDCE-CPNJWEJPSA-N 0 0 426.563 4.624 50 10 IJCARN COc1ccccc1NC(=O)CCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S ZINC000001186473 555674347 /nfs/dbraw/zinc/67/43/47/555674347.db2.gz FCOGGEYVKGCVIC-ATVHPVEESA-N 0 0 432.954 4.579 50 10 IJCARN O=C1c2ccccc2C(=O)C1(Nc1ccc(I)cc1)c1ccccc1 ZINC000001187501 555674964 /nfs/dbraw/zinc/67/49/64/555674964.db2.gz JZQDQGDHIQMJDT-UHFFFAOYSA-N 0 0 439.252 4.678 50 10 IJCARN Cc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3C)cc2)c(C)c1 ZINC000001200767 555678453 /nfs/dbraw/zinc/67/84/53/555678453.db2.gz KQQVZYSORKSIBH-UHFFFAOYSA-N 0 0 444.578 4.522 50 10 IJCARN CCOc1cc(Br)cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)c1O ZINC000002067435 555733690 /nfs/dbraw/zinc/73/36/90/555733690.db2.gz BVTABLAYQHEZDJ-DHDCSXOGSA-N 0 0 436.352 4.959 50 10 IJCARN COCCN1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)c(OC)c2)SC1=S ZINC000002946710 555865445 /nfs/dbraw/zinc/86/54/45/555865445.db2.gz JFXNCWMAPIYGGJ-UNOMPAQXSA-N 0 0 449.981 4.775 50 10 IJCARN Cc1ccc(OCCOCCOc2ccc(Cl)cc2C=C2SC(=S)NC2=O)cc1 ZINC000002960967 555867627 /nfs/dbraw/zinc/86/76/27/555867627.db2.gz FBIKLGGGDCERBH-CPNJWEJPSA-N 0 0 449.981 4.612 50 10 IJCARN COc1ccc(OCCOc2ccc(Cl)cc2/C=C2\SC(=S)N(C)C2=O)cc1 ZINC000002977394 555870299 /nfs/dbraw/zinc/87/02/99/555870299.db2.gz MCJPXZLGGSVTKO-PDGQHHTCSA-N 0 0 435.954 4.637 50 10 IJCARN COc1ccc(N2C(=O)/C(=C\c3cccn3-c3cccc([N+](=O)[O-])c3)SC2=S)cc1 ZINC000006405211 556086598 /nfs/dbraw/zinc/08/65/98/556086598.db2.gz JIJCXQVXVDNJTH-CPNJWEJPSA-N 0 0 437.502 4.800 50 10 IJCARN CCN1C(=O)/C(=C\c2ccc(OCCCOc3cccc(OC)c3)cc2)SC1=S ZINC000006470573 556090279 /nfs/dbraw/zinc/09/02/79/556090279.db2.gz HNZGFLIDEYBBPN-XSFVSMFZSA-N 0 0 429.563 4.764 50 10 IJCARN Cc1cccc(OCCOc2ccc(/C=C3/C(=N)N4N=C(C(C)C)SC4=NC3=O)cc2)c1 ZINC000008453024 556183844 /nfs/dbraw/zinc/18/38/44/556183844.db2.gz XMWJHYJOTAMWAD-OEMPCWLZSA-N 0 0 448.548 4.728 50 10 IJCARN O=C1/C(=C\c2cc3c(cc2Br)OCO3)SC(=S)N1c1ccc(F)cc1 ZINC000008867620 556228422 /nfs/dbraw/zinc/22/84/22/556228422.db2.gz FIYRUBYAMIIVTH-GIDUJCDVSA-N 0 0 438.299 4.723 50 10 IJCARN COc1ccc(-n2c(C)cc(/C=C3/C(=O)N(c4ccccc4)N=C3C)c2C)c([N+](=O)[O-])c1 ZINC000009311854 556279974 /nfs/dbraw/zinc/27/99/74/556279974.db2.gz XEUCZZVKBLJNGD-FYJGNVAPSA-N 0 0 430.464 4.817 50 10 IJCARN O=C1/C(=C\c2cc3cc4c(cc3nc2Cl)OCO4)SC(=S)N1Cc1ccco1 ZINC000013730923 556295564 /nfs/dbraw/zinc/29/55/64/556295564.db2.gz QYODKRSBQKAGJN-OMCISZLKSA-N 0 0 430.894 4.611 50 10 IJCARN COc1ccc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)cc1Br ZINC000013800590 556310235 /nfs/dbraw/zinc/31/02/35/556310235.db2.gz ZQRUJQJPZTVFAU-AIPGXAOUSA-N 0 0 440.322 4.762 50 10 IJCARN Cc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000013939732 556337240 /nfs/dbraw/zinc/33/72/40/556337240.db2.gz JTVGOFVPVXKEFJ-JMIUGGIZSA-N 0 0 449.894 4.569 50 10 IJCARN CCCCN1c2ccccc2/C(=C2/SC(N(C)c3ccc(Cl)cc3)=NC2=O)C1=O ZINC000015016154 556485569 /nfs/dbraw/zinc/48/55/69/556485569.db2.gz ODEYKKYPFUEVLZ-HNENSFHCSA-N 0 0 425.941 4.964 50 10 IJCARN Cc1ccc(N2CC(=O)N(c3cc(C)cc(C)c3)[C@@H](c3ccc(N(C)C)cc3)C2=O)cc1 ZINC000015413069 556525744 /nfs/dbraw/zinc/52/57/44/556525744.db2.gz YPPXZVLGWOATIE-SANMLTNESA-N 0 0 427.548 4.799 50 10 IJCARN Cc1ccc(N2CC(=O)N(c3ccc(C)cc3C)[C@H](c3ccc(N(C)C)cc3)C2=O)cc1 ZINC000015413186 556526090 /nfs/dbraw/zinc/52/60/90/556526090.db2.gz FSTYGPWPELINOI-AREMUKBSSA-N 0 0 427.548 4.799 50 10 IJCARN Cc1ccccc1NC(=O)[C@]1(c2ccc(N(C)C)cc2)CC(=O)N1c1ccc(Cl)cc1 ZINC000013593114 556531027 /nfs/dbraw/zinc/53/10/27/556531027.db2.gz LOEDVLCFRAPVKZ-RUZDIDTESA-N 0 0 433.939 4.985 50 10 IJCARN COc1ccc(C[NH2+]Cc2c([O-])ccc3c(C)c(Cc4ccccc4)c(=O)oc32)cc1OC ZINC000013628806 556538252 /nfs/dbraw/zinc/53/82/52/556538252.db2.gz HQNNDJVNSWHHSU-UHFFFAOYSA-N 0 0 445.515 4.705 50 10 IJCARN CCOC(=O)[C@@H]1[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N21 ZINC000015998910 556572094 /nfs/dbraw/zinc/57/20/94/556572094.db2.gz YTOHPGCXHHIYOW-SDHOMARFSA-N 0 0 449.506 4.683 50 10 IJCARN COc1ccc(C(=O)Nc2ccc3oc(-c4ccc(N(C)C)cc4)nc3c2)cc1[N+](=O)[O-] ZINC000000826390 556699771 /nfs/dbraw/zinc/69/97/71/556699771.db2.gz FAJRTUZIKDOXNC-UHFFFAOYSA-N 0 0 432.436 4.730 50 10 IJCARN Cc1cc(/C=C2/C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)c(C)n1-c1ccc(C)cc1C ZINC000033923327 556732640 /nfs/dbraw/zinc/73/26/40/556732640.db2.gz SEECOHGPIPYILP-IEMABWPGSA-N 0 0 445.470 4.892 50 10 IJCARN CCN(C(=O)N[C@H](C)c1ccc(N2CCN(C)CC2)c(F)c1)[C@H](C)c1ccc(F)cc1 ZINC000058198370 556770804 /nfs/dbraw/zinc/77/08/04/556770804.db2.gz BOJNZZDOZDDVLA-QZTJIDSGSA-N 0 0 430.543 4.570 50 10 IJCARN CCN(C(=O)N[C@@H](C)c1ccc(N2CCN(C)CC2)c(F)c1)[C@H](C)c1ccc(F)cc1 ZINC000058198365 556770924 /nfs/dbraw/zinc/77/09/24/556770924.db2.gz BOJNZZDOZDDVLA-ZWKOTPCHSA-N 0 0 430.543 4.570 50 10 IJCARN Cc1cc(C(=O)OCC(=O)Nc2ncc(Cl)c(C)c2Cl)c(C)n1-c1ccccc1 ZINC000002634791 556801337 /nfs/dbraw/zinc/80/13/37/556801337.db2.gz CVXDGTFFJANDHZ-UHFFFAOYSA-N 0 0 432.307 4.900 50 10 IJCARN COc1ccc(-c2nn(Cc3ccc(Cl)cc3)cc2C=C2SC(=S)NC2=O)cc1 ZINC000019635131 556834656 /nfs/dbraw/zinc/83/46/56/556834656.db2.gz XFSTVGVXRSCETM-VCHYOVAHSA-N 0 0 441.965 4.749 50 10 IJCARN CN(C)c1ccc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc1Br ZINC000020215756 556999547 /nfs/dbraw/zinc/99/95/47/556999547.db2.gz PYXAUTRMFNHFLB-BOPFTXTBSA-N 0 0 433.396 4.917 50 10 IJCARN CCOc1ccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccc(Cl)cc32)cc1 ZINC000048990181 557083586 /nfs/dbraw/zinc/08/35/86/557083586.db2.gz ZLYAATGWPKJXNP-UHFFFAOYSA-N 0 0 446.956 4.518 50 10 IJCARN CSC1=NSC2=NC(=O)/C(=C\c3cc(C)n(-c4ccc(Cl)cc4)c3C)C(=N)N12 ZINC000004761566 557092029 /nfs/dbraw/zinc/09/20/29/557092029.db2.gz DIQBNIVOACKGBW-IAYHVCARSA-N 0 0 429.958 4.687 50 10 IJCARN CC1=CSC2=NC(=O)/C(=C/c3cn(Cc4ccc5c(c4)OCO5)c4ccccc34)C(=N)N12 ZINC000049593232 557114828 /nfs/dbraw/zinc/11/48/28/557114828.db2.gz OWBCBTZCUADLLT-FKMKJHRGSA-N 0 0 442.500 4.585 50 10 IJCARN Cc1ccccc1OCCCn1cc(/C=C2/C(=N)N3N=CSC3=NC2=O)c2ccccc21 ZINC000033349114 557123613 /nfs/dbraw/zinc/12/36/13/557123613.db2.gz YELARKSWNLANPI-HRXHUYTNSA-N 0 0 443.532 4.668 50 10 IJCARN CN(Cc1ccc(N2CCCCC2)cc1)C(=O)c1cccc2c1C(=O)c1ccccc1C2=O ZINC000024767405 557165186 /nfs/dbraw/zinc/16/51/86/557165186.db2.gz XPGJWLVESNUNCM-UHFFFAOYSA-N 0 0 438.527 4.725 50 10 IJCARN CCCCN1C(=O)C(=CNc2ccc(Cl)cc2C)C(=O)N(CCc2ccccc2)C1=O ZINC000100176352 557347728 /nfs/dbraw/zinc/34/77/28/557347728.db2.gz DPADGJBIBBUFMJ-SILNSSARSA-N 0 0 439.943 4.778 50 10 IJCARN COC(=O)C1=C(C)N(Cc2cccnc2)C(=O)/C1=C\c1cc(C)n(-c2ccc(F)cc2)c1C ZINC000016225663 557471109 /nfs/dbraw/zinc/47/11/09/557471109.db2.gz AFHDAYSQBMTACC-QRVIBDJDSA-N 0 0 445.494 4.501 50 10 IJCARN CCOc1cc(/C=C2/C=C(c3ccc(Br)cc3)OC2=O)ccc1OC(C)=O ZINC000000871892 557845505 /nfs/dbraw/zinc/84/55/05/557845505.db2.gz GJLVKXMZIAQXSP-YBEGLDIGSA-N 0 0 429.266 4.754 50 10 IJCARN COc1cccc(C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)c2c(O)ccc3ccccc32)c1 ZINC000001169210 562920735 /nfs/dbraw/zinc/92/07/35/562920735.db2.gz MPALDTBORCFTCJ-DEOSSOPVSA-N 0 0 428.444 4.982 50 10 IJCARN O=C(Oc1ccc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc1)c1cccs1 ZINC000001136178 568662150 /nfs/dbraw/zinc/66/21/50/568662150.db2.gz DBIPWADMLAXYER-BOPFTXTBSA-N 0 0 427.528 4.962 50 10 IJCARN Cc1c(N2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)c(=O)n(-c2ccccc2)n1C ZINC000001297933 568778821 /nfs/dbraw/zinc/77/88/21/568778821.db2.gz KTHPOJVYDNARRD-ATVHPVEESA-N 0 0 441.965 4.544 50 10 IJCARN N=C1/C(=C/c2ccc(OCc3ccccc3F)cc2)C(=O)N=C2SC(c3ccco3)=NN21 ZINC000016193450 568872457 /nfs/dbraw/zinc/87/24/57/568872457.db2.gz HOLAMPJJXISLAT-NWSLSDTJSA-N 0 0 446.463 4.665 50 10 IJCARN COc1ccc(C(=O)Nc2cccc(N3CCCn4c(nc5ccccc54)C3)c2)cc1OC ZINC000036354385 569084227 /nfs/dbraw/zinc/08/42/27/569084227.db2.gz HLVPNMXVDLACLH-UHFFFAOYSA-N 0 0 442.519 4.716 50 10 IJCARN CN(C)c1ccc(CNC(=O)CCc2c(-c3ccc(Cl)cc3)nc3ccccn32)cc1 ZINC000065061184 569096401 /nfs/dbraw/zinc/09/64/01/569096401.db2.gz PWKFCMVRKNWEBL-UHFFFAOYSA-N 0 0 432.955 4.970 50 10 IJCARN Cc1nn(C)c2nc(-c3ccc(C)cc3)cc(C(=O)NCc3ccc(N4CCCC4)cc3)c12 ZINC000036616801 569122841 /nfs/dbraw/zinc/12/28/41/569122841.db2.gz WNRURUFTCJYBKS-UHFFFAOYSA-N 0 0 439.563 4.782 50 10 IJCARN C[N@H+](Cc1ccccc1)Cc1c([O-])ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc21 ZINC000002128168 569184132 /nfs/dbraw/zinc/18/41/32/569184132.db2.gz HFPBCXJKGUXPJC-UHFFFAOYSA-N 0 0 439.467 4.904 50 10 biogenic IJCARN Cc1cc(/C=C2\C(=N)N3N=C(c4ccccc4)SC3=NC2=O)c(C)n1-c1ccc(F)cc1 ZINC000027549497 569271810 /nfs/dbraw/zinc/27/18/10/569271810.db2.gz UJFQDBUSBDSILN-VAXYQBTPSA-N 0 0 443.507 4.901 50 10 IJCARN COc1ccc([C@@H]2[C@@H](C(C)=O)N3c4ccccc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)cc1 ZINC000002401080 569299556 /nfs/dbraw/zinc/29/95/56/569299556.db2.gz WUTWBAGRLZOVEL-TWJOJJKGSA-N 0 0 449.506 4.718 50 10 IJCARN Oc1ccccc1CN1CCN(Cc2ccccc2O)C1c1ccccc1Br ZINC000019330637 569318580 /nfs/dbraw/zinc/31/85/80/569318580.db2.gz ZXDZTCMLKIZUKD-UHFFFAOYSA-N 0 0 439.353 4.877 50 10 IJCARN Cc1ccccc1OCCOc1ccc(/C=C2/C(=N)N3C=CSC3=NC2=O)cc1Cl ZINC000020032254 569332427 /nfs/dbraw/zinc/33/24/27/569332427.db2.gz FPZZBLJBIHHNID-YXBAXSDQSA-N 0 0 439.924 4.883 50 10 IJCARN COc1ccc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4cc(C)ccc4O)=NN32)cc1OC ZINC000020071081 569333488 /nfs/dbraw/zinc/33/34/88/569333488.db2.gz IDHCTMARSZRIQK-FQRUVTKNSA-N 0 0 446.503 4.969 50 10 IJCARN COc1ccc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4cc(OC)ccc4O)=NN32)cc1 ZINC000020071326 569333648 /nfs/dbraw/zinc/33/36/48/569333648.db2.gz SFCZNIANLAOCEM-BWKNWUBXSA-N 0 0 432.476 4.660 50 10 IJCARN CCOC(=O)N1CCC2(CC1)N=C(c1ccc(Cl)cc1)C[C@@H](c1ccccc1O)N2 ZINC000080324894 569362251 /nfs/dbraw/zinc/36/22/51/569362251.db2.gz MBRSEZSMLZBXCR-FQEVSTJZSA-N 0 0 427.932 4.518 50 10 IJCARN Cc1ccc(/N=N/C(Cl)(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1 ZINC000028294469 569409629 /nfs/dbraw/zinc/40/96/29/569409629.db2.gz SNQRPZYOKPKOGL-GHVJWSGMSA-N 0 0 448.953 4.877 50 10 IJCARN CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)c2cc(C)n(-c3ccc(Cl)cc3)c2C)C1=O ZINC000002621402 569411067 /nfs/dbraw/zinc/41/10/67/569411067.db2.gz SGPYOPXZHMGOLX-RUZDIDTESA-N 0 0 449.938 4.788 50 10 IJCARN CC(C)c1ccc2c(N)c(C(=O)OC3CCN(C(=O)Nc4ccccc4)CC3)sc2n1 ZINC000215745562 569415229 /nfs/dbraw/zinc/41/52/29/569415229.db2.gz DSEXOENLJGHFKL-UHFFFAOYSA-N 0 0 438.553 4.855 50 10 IJCARN COc1ccc(N2CCN([C@H](C)C(=O)Nc3cc(Cl)c(Cl)cc3Cl)CC2)cc1 ZINC000057477979 569435783 /nfs/dbraw/zinc/43/57/83/569435783.db2.gz SCHYPMCQSKYXSK-CYBMUJFWSA-N 0 0 442.774 4.805 50 10 IJCARN Cc1cc(C(=O)COC(=O)c2cccnc2Cl)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000003283114 569443952 /nfs/dbraw/zinc/44/39/52/569443952.db2.gz JMTDVDJXSPXHNC-UHFFFAOYSA-N 0 0 434.826 4.784 50 10 IJCARN COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)/C2=C/c2ccc(N(C)C)cc2)cc1 ZINC000031902284 569458320 /nfs/dbraw/zinc/45/83/20/569458320.db2.gz ARYAAVYYYGGQFE-XQNSMLJCSA-N 0 0 442.475 4.504 50 10 IJCARN COc1ccc(C2=NN(C(=O)c3ccccc3)[C@@H](c3ccc(N(C)C)cc3)C2)cc1OC ZINC000009086430 569500640 /nfs/dbraw/zinc/50/06/40/569500640.db2.gz FVAXLNLKTOJRHJ-HSZRJFAPSA-N 0 0 429.520 4.761 50 10 IJCARN COC(=O)[C@H]1[C@H](c2ccc(C)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N12 ZINC000009158833 569508542 /nfs/dbraw/zinc/50/85/42/569508542.db2.gz GHHJGXVNRJTYMV-CCDWMCETSA-N 0 0 449.506 4.601 50 10 IJCARN CC(=O)[C@H]1[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3cc(F)ccc3N21 ZINC000009210726 569511676 /nfs/dbraw/zinc/51/16/76/569511676.db2.gz BEXVXZJFNJFRKD-DSITVLBTSA-N 0 0 437.470 4.848 50 10 IJCARN COC(=O)c1ccc(Cl)cc1NC(=O)NCc1cc(C)n(-c2ccccc2OC)c1C ZINC000009228888 569513651 /nfs/dbraw/zinc/51/36/51/569513651.db2.gz KJUWCDRKMVSHGK-UHFFFAOYSA-N 0 0 441.915 4.864 50 10 IJCARN CC(=O)N1CCC(C(=O)Nc2nc(-c3cc(C)n(-c4ccc(F)cc4)c3C)cs2)CC1 ZINC000009244534 569515095 /nfs/dbraw/zinc/51/50/95/569515095.db2.gz GMXRAVGAFXVZGV-UHFFFAOYSA-N 0 0 440.544 4.554 50 10 IJCARN CCSC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4ccc(CC)cc4)c3C)C2=N)S1 ZINC000009292243 569519986 /nfs/dbraw/zinc/51/99/86/569519986.db2.gz HBBKZAPRCMEGHU-VKGGKSIRSA-N 0 0 437.594 4.986 50 10 IJCARN Cc1cc(/C=C2\C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)c(C)n1-c1ccccc1C ZINC000009293532 569520240 /nfs/dbraw/zinc/52/02/40/569520240.db2.gz KNPAVAXUBFTSHJ-GNYNQRGZSA-N 0 0 431.443 4.584 50 10 IJCARN COc1cccc2cc(-c3cc(=O)oc4c3ccc([O-])c4C[N@@H+]3CCC[C@H](C)C3)c(=O)oc21 ZINC000009320631 569522558 /nfs/dbraw/zinc/52/25/58/569522558.db2.gz LBQDUJOOKLHPHV-HNNXBMFYSA-N 0 0 447.487 4.513 50 10 biogenic IJCARN Cc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)c2ccc(O)c(O)c2)c1 ZINC000009569835 569547670 /nfs/dbraw/zinc/54/76/70/569547670.db2.gz YJCULJANEYKKLJ-UHFFFAOYSA-N 0 0 431.517 4.553 50 10 IJCARN Cc1cc(/C=C2/C(=N)N3N=C(Cc4ccccc4)SC3=NC2=O)c(C)n1-c1ccccc1 ZINC000009720773 569563352 /nfs/dbraw/zinc/56/33/52/569563352.db2.gz FIYSTKFJRAUHSI-VHDUERLVSA-N 0 0 439.544 4.956 50 10 IJCARN CCOC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(OC(C)=O)cc1OC(C)=O)N2 ZINC000006089604 193878897 /nfs/dbraw/zinc/87/88/97/193878897.db2.gz RGBNOSSQZDJADT-KHCICDEESA-N 0 0 435.476 4.540 50 10 IJCARN COc1ccc(CCN2C(=O)/C(=C/c3ccc4ncccc4c3)SC2=S)cc1OC ZINC000051330834 193925448 /nfs/dbraw/zinc/92/54/48/193925448.db2.gz TURJJIHSCLTFQM-STZFKDTASA-N 0 0 436.558 4.696 50 10 IJCARN COc1ccccc1N1CC(=O)N(c2ccc(Cl)cc2)[C@@H](c2ccc(N(C)C)cc2)C1=O ZINC000002227109 132249424 /nfs/dbraw/zinc/24/94/24/132249424.db2.gz YLSWBOIJFPYCNY-DEOSSOPVSA-N 0 0 449.938 4.536 50 10 IJCARN CCC(=O)OCCNc1cc(N2C[C@@H](C)C[C@H](C)C2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000009641378 132324399 /nfs/dbraw/zinc/32/43/99/132324399.db2.gz RUCUEZBJAOBDPY-HOTGVXAUSA-N 0 0 447.535 4.887 50 10 IJCARN CCCCOc1ccc(N2CCn3c(nc4cc(NC(=O)c5cccnc5)ccc43)C2)cc1 ZINC000013693173 132353781 /nfs/dbraw/zinc/35/37/81/132353781.db2.gz WWXHALZJJBORSP-UHFFFAOYSA-N 0 0 441.535 4.883 50 10 IJCARN CC(=C\c1ccccc1)/C=C1\SC(=S)N(CCC(=O)NCCc2ccccc2)C1=O ZINC000012342796 519348704 /nfs/dbraw/zinc/34/87/04/519348704.db2.gz ZHVCCXFJTHDMMB-MELVWCACSA-N 0 0 436.602 4.583 50 10 IJCARN COc1ccc(C(C)=O)cc1CSCC(=O)N(C)Cc1ccc(N2CCCCC2)cc1 ZINC000012605995 523791869 /nfs/dbraw/zinc/79/18/69/523791869.db2.gz OKGJCBXATUQAER-UHFFFAOYSA-N 0 0 440.609 4.780 50 10 IJCARN Cc1ccc(OCCOc2ccc(/C=C3/C(=N)N4N=C(C(C)C)SC4=NC3=O)cc2)cc1 ZINC000015240545 525424171 /nfs/dbraw/zinc/42/41/71/525424171.db2.gz JXBGKONVKPCSMC-OEMPCWLZSA-N 0 0 448.548 4.728 50 10 IJCARN Cc1cc(C(=O)COC(=O)c2cccc([N+](=O)[O-])c2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000002620633 526212034 /nfs/dbraw/zinc/21/20/34/526212034.db2.gz NWODKBRWXMKIEV-UHFFFAOYSA-N 0 0 444.390 4.643 50 10 IJCARN CCCN1CCCc2cc(CN(CCOC)C(=S)Nc3ccccc3OC)ccc21 ZINC000003057233 534915756 /nfs/dbraw/zinc/91/57/56/534915756.db2.gz QZTQZLXKIAAUFR-UHFFFAOYSA-N 0 0 427.614 4.703 50 10 IJCARN O=C(NN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)c1csc2c1CCCC2 ZINC000012538096 526842303 /nfs/dbraw/zinc/84/23/03/526842303.db2.gz XSPIKKVLLGPFTE-SXGWCWSVSA-N 0 0 434.995 4.827 50 10 IJCARN O=C1NC(=S)S/C1=C\c1ccc(Sc2ccc(C(F)(F)F)cn2)c([N+](=O)[O-])c1 ZINC000012370127 527057273 /nfs/dbraw/zinc/05/72/73/527057273.db2.gz PTEBZDPUWVVWQU-WUXMJOGZSA-N 0 0 443.453 4.649 50 10 IJCARN O=C(Nc1ccc(Cl)cc1Cl)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O ZINC000012377238 527184320 /nfs/dbraw/zinc/18/43/20/527184320.db2.gz IEDOSCRLXGZVCN-UHFFFAOYSA-N 0 0 441.226 4.929 50 10 IJCARN COc1ccc(/C=C(/C(=O)N2CCN(c3ccc(OC)cc3)CC2)c2ccccc2)cc1 ZINC000001462317 536569094 /nfs/dbraw/zinc/56/90/94/536569094.db2.gz GZYLKFYCMGURSP-LHLOQNFPSA-N 0 0 428.532 4.593 50 10 IJCARN CCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccc(N(C)C)cc1 ZINC000000684704 555539576 /nfs/dbraw/zinc/53/95/76/555539576.db2.gz DAVYRIRXDQBWOI-QFIPXVFZSA-N 0 0 435.553 4.551 50 10 IJCARN O=C(COc1ccccc1[N+](=O)[O-])N[C@@H](c1ccccc1)c1c(O)ccc2ccccc21 ZINC000000942625 555587325 /nfs/dbraw/zinc/58/73/25/555587325.db2.gz KRSLSKISTKSWFC-VWLOTQADSA-N 0 0 428.444 4.738 50 10 IJCARN CCOc1ccc(-n2c(SCC(=O)c3ccc(O)c(O)c3)nnc2-c2ccccc2)cc1 ZINC000001270287 555688728 /nfs/dbraw/zinc/68/87/28/555688728.db2.gz MYAYTJOFJBRVFX-UHFFFAOYSA-N 0 0 447.516 4.719 50 10 IJCARN CC(C)N1C(=O)/C(=C2\c3ccccc3N(Cc3ccc(Cl)cc3)C2=O)SC1=S ZINC000002688782 555799075 /nfs/dbraw/zinc/79/90/75/555799075.db2.gz YBDZTKQVSPMNBY-ZCXUNETKSA-N 0 0 428.966 4.867 50 10 IJCARN CCSc1nnc2c(n1)O[C@@H](c1ccc(N(CC)CC)cc1)N(C(C)=O)c1ccccc1-2 ZINC000002978132 555870590 /nfs/dbraw/zinc/87/05/90/555870590.db2.gz GEAMJMVZDUFZKN-QHCPKHFHSA-N 0 0 449.580 4.941 50 10 IJCARN COCCCN1C(=O)/C(=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)SC1=S ZINC000002682714 556118741 /nfs/dbraw/zinc/11/87/41/556118741.db2.gz LDHMYVDIDKPBEC-AQTBWJFISA-N 0 0 447.965 4.797 50 10 IJCARN CCOc1cc(/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)ccc1OCc1ccccc1 ZINC000008453031 556183766 /nfs/dbraw/zinc/18/37/66/556183766.db2.gz OCDLKXXQHYEEJR-JLFKZYKSSA-N 0 0 448.548 4.939 50 10 IJCARN CCOc1ccc(/C=C2/SC(=S)N(NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)cc1 ZINC000009232692 556262039 /nfs/dbraw/zinc/26/20/39/556262039.db2.gz UTYWHTGIASKDEH-VXLYETTFSA-N 0 0 442.606 4.534 50 10 IJCARN COc1ccc(Br)cc1/C=C1/C(=N)N2C(c3ccccc3)=CSC2=NC1=O ZINC000013801907 556310505 /nfs/dbraw/zinc/31/05/05/556310505.db2.gz VODGLGAWVMIUJM-HUHIGAQKSA-N 0 0 440.322 4.762 50 10 IJCARN CCc1cc(C)cc(OCCOc2ccc(/C=C3\SC(=S)N(C)C3=O)cc2OC)c1 ZINC000013893628 556327979 /nfs/dbraw/zinc/32/79/79/556327979.db2.gz VMNOMNLJPGMNCT-STZFKDTASA-N 0 0 443.590 4.855 50 10 IJCARN O=C1N/C(=C\c2ccc(N3CCCC3)c(F)c2)C(=O)N1Cc1ccc(Cl)cc1Cl ZINC000014009745 556354487 /nfs/dbraw/zinc/35/44/87/556354487.db2.gz LHJGEHIUJBWGAJ-ZDLGFXPLSA-N 0 0 434.298 4.826 50 10 IJCARN O=C1N/C(=C\c2ccc(N3CCCC3)c(F)c2)C(=O)N1Cc1ccc(Cl)c(Cl)c1 ZINC000014009900 556354498 /nfs/dbraw/zinc/35/44/98/556354498.db2.gz BEVJUNUVZAXNEF-WQRHYEAKSA-N 0 0 434.298 4.826 50 10 IJCARN COc1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c(N2CCOCC2)cc1OC ZINC000015109907 556504798 /nfs/dbraw/zinc/50/47/98/556504798.db2.gz YJIHWSIUMKHCLV-UHFFFAOYSA-N 0 0 442.899 4.706 50 10 IJCARN COc1ccc([C@@]2(c3ccc(O)cc3O)C[C@H](c3ccccc3Cl)NC(=S)N2)cc1 ZINC000013523686 556512335 /nfs/dbraw/zinc/51/23/35/556512335.db2.gz GTVDAFCDCDJCTF-NFBKMPQASA-N 0 0 440.952 4.613 50 10 IJCARN CCOc1cc(/C=C2\SC(=S)N(c3cccc(Br)c3)C2=O)ccc1O ZINC000013660171 556546744 /nfs/dbraw/zinc/54/67/44/556546744.db2.gz OBQVQQBTUXRMGV-SXGWCWSVSA-N 0 0 436.352 4.959 50 10 IJCARN Cc1cc(/C=C2/C(=N)N3N=C(c4ccccc4)SC3=NC2=O)c(C)n1-c1cccc(F)c1 ZINC000033664638 556620085 /nfs/dbraw/zinc/62/00/85/556620085.db2.gz BZZMGCIJWBFZET-NLFWRFBQSA-N 0 0 443.507 4.901 50 10 IJCARN Cc1cc(/C=C2\C(=N)N3N=C(c4cccs4)SC3=NC2=O)c(C)n1-c1ccc(F)cc1 ZINC000013787893 556735380 /nfs/dbraw/zinc/73/53/80/556735380.db2.gz UQVCCDXCTLBNDF-JNTYBJLZSA-N 0 0 449.536 4.962 50 10 IJCARN CCN(C(=O)N[C@@H](C)c1ccc(N2CCN(C)CC2)c(F)c1)[C@@H](C)c1ccc(F)cc1 ZINC000058198363 556770897 /nfs/dbraw/zinc/77/08/97/556770897.db2.gz BOJNZZDOZDDVLA-ROUUACIJSA-N 0 0 430.543 4.570 50 10 IJCARN COc1ccc(N2CCN([C@@H](c3cccs3)[C@@H](C)NC(=O)C3CCCCC3)CC2)cc1 ZINC000023181594 557045249 /nfs/dbraw/zinc/04/52/49/557045249.db2.gz IJNUJIFILVROLX-NTKDMRAZSA-N 0 0 441.641 4.705 50 10 IJCARN Cc1cc(C)cc(N2C=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccc(Cl)cc32)c1 ZINC000049003968 557091999 /nfs/dbraw/zinc/09/19/99/557091999.db2.gz WEQFVKIFRRUQMF-UHFFFAOYSA-N 0 0 444.984 4.982 50 10 IJCARN O=C(CSc1ncc(-c2ccccc2)n1Cc1ccco1)N1CCC(c2ccccc2)=N1 ZINC000011647365 557219500 /nfs/dbraw/zinc/21/95/00/557219500.db2.gz STHUASSZHGMPSE-UHFFFAOYSA-N 0 0 442.544 4.920 50 10 IJCARN COCCCN1C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC1=S ZINC000027018639 557254476 /nfs/dbraw/zinc/25/44/76/557254476.db2.gz JSWAZJRAUQFPLN-WJDWOHSUSA-N 0 0 438.368 4.947 50 10 IJCARN COc1ccc(-n2c(C)cc(C(=O)CSc3nnc4[nH]c5ccccc5n43)c2C)cc1 ZINC000033393949 557320944 /nfs/dbraw/zinc/32/09/44/557320944.db2.gz ZZBSDAMAUTZGKU-UHFFFAOYSA-N 0 0 431.521 4.602 50 10 IJCARN Cc1ccccc1OCCOc1ccc(/C=C2\C(=N)N3N=C(C(C)C)SC3=NC2=O)cc1 ZINC000033417368 557340091 /nfs/dbraw/zinc/34/00/91/557340091.db2.gz SQRDUYLBUVTAIU-JNCKMBBWSA-N 0 0 448.548 4.728 50 10 IJCARN COc1ccc(N2CCN(c3cc(C(=O)N[C@H](C)C(C)(C)C)c4ccccc4n3)CC2)cc1 ZINC000023335533 557348277 /nfs/dbraw/zinc/34/82/77/557348277.db2.gz SAHHGANZDJIWAX-LJQANCHMSA-N 0 0 446.595 4.734 50 10 IJCARN CCCCOc1ccc(/C=C2\SC(N3CCN(c4cccc(C)c4)CC3)=NC2=O)cc1 ZINC000033424415 557396418 /nfs/dbraw/zinc/39/64/18/557396418.db2.gz LCCPLOHZKRHPHM-NKFKGCMQSA-N 0 0 435.593 4.966 50 10 IJCARN Cc1ccc(C(=O)NCc2ccc(N(C)C)cc2)cc1NC(=O)c1nsc2ccccc21 ZINC000008599973 562954901 /nfs/dbraw/zinc/95/49/01/562954901.db2.gz NCPBPYJWLWYBGP-UHFFFAOYSA-N 0 0 444.560 4.853 50 10 IJCARN COC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3ccc(NC(C)=O)cc3)c2C)cc1 ZINC000008688033 562963144 /nfs/dbraw/zinc/96/31/44/562963144.db2.gz BCNKQXDDMIBITO-UHFFFAOYSA-N 0 0 436.533 4.814 50 10 IJCARN CCN(CC)c1ccc(/C=C2/SC(=O)N(CN(C)c3ccc(OC)cc3)C2=O)cc1 ZINC000001020994 568653153 /nfs/dbraw/zinc/65/31/53/568653153.db2.gz BSXAOQQYQUHMLU-RCCKNPSSSA-N 0 0 425.554 4.672 50 10 IJCARN Cc1c(C)c2cc(Cl)c([O-])c(C[NH2+]C3CCN(Cc4ccccc4)CC3)c2oc1=O ZINC000006760078 568977789 /nfs/dbraw/zinc/97/77/89/568977789.db2.gz AAAJEZWLKYLXHG-UHFFFAOYSA-N 0 0 426.944 4.523 50 10 IJCARN CC1CCN(C(=O)C2=CN(c3ccc(F)cc3)c3cc(Cl)ccc3S2(=O)=O)CC1 ZINC000065096320 569104072 /nfs/dbraw/zinc/10/40/72/569104072.db2.gz PWBXZOHTMSMKQD-UHFFFAOYSA-N 0 0 434.920 4.504 50 10 IJCARN CC(=O)N1CCC2(CC1)N=C(c1ccc(Cl)cc1)C[C@H](c1cc(Cl)ccc1O)N2 ZINC000065297979 569131899 /nfs/dbraw/zinc/13/18/99/569131899.db2.gz YYNSZORPDVVHJI-HXUWFJFHSA-N 0 0 432.351 4.561 50 10 biogenic IJCARN COc1ccccc1C(=O)COC(=O)c1sc2nc(-c3ccccc3)c(C)cc2c1N ZINC000013575500 569155906 /nfs/dbraw/zinc/15/59/06/569155906.db2.gz JJWAPLXVDGJMGR-UHFFFAOYSA-N 0 0 432.501 4.902 50 10 IJCARN CN(C)c1ccc(-c2nc3cc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])ccc3o2)cc1 ZINC000027519547 569218129 /nfs/dbraw/zinc/21/81/29/569218129.db2.gz DAAKKCMKMFOLKE-UHFFFAOYSA-N 0 0 447.407 4.630 50 10 IJCARN Cc1ccc(N2C(=O)/C(=C/c3ccc(N(C)C)cc3)S(=O)(=O)[C@H]2c2ccccc2)cc1 ZINC000027521931 569224999 /nfs/dbraw/zinc/22/49/99/569224999.db2.gz MEVABVAPVJZIJB-PBMMVTTKSA-N 0 0 432.545 4.562 50 10 IJCARN COCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)SC1=S ZINC000002289222 569264095 /nfs/dbraw/zinc/26/40/95/569264095.db2.gz VEUJGPRZQFBCFA-UYRXBGFRSA-N 0 0 439.537 4.526 50 10 IJCARN CC(=O)[C@@H]1[C@@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3cc(F)ccc3N21 ZINC000002442976 569304237 /nfs/dbraw/zinc/30/42/37/569304237.db2.gz BEXVXZJFNJFRKD-UBFVSLLYSA-N 0 0 437.470 4.848 50 10 IJCARN COC(=O)c1ccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4cc(C)ccc4O)=NN32)cc1 ZINC000020071165 569333587 /nfs/dbraw/zinc/33/35/87/569333587.db2.gz POFQXNDYLIIEBH-OFVILXPXSA-N 0 0 444.487 4.738 50 10 IJCARN COC(=O)c1ccc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4cc(C)ccc4O)=NN32)cc1 ZINC000020071171 569333716 /nfs/dbraw/zinc/33/37/16/569333716.db2.gz POFQXNDYLIIEBH-BWKNWUBXSA-N 0 0 444.487 4.738 50 10 IJCARN N=C1/C(=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)C(=O)N=C2SC=C(c3ccccc3)N21 ZINC000020210806 569356162 /nfs/dbraw/zinc/35/61/62/569356162.db2.gz WZARZCDKLIEJMQ-YNUQAMOLSA-N 0 0 441.472 4.690 50 10 IJCARN CC1=CC2=NC(=O)/C(=C\c3ccc(OCCCOc4c(C)cccc4C)cc3)C(=N)N2O1 ZINC000020236439 569357366 /nfs/dbraw/zinc/35/73/66/569357366.db2.gz NMXADKBDHGKUNI-POLMPROESA-N 0 0 431.492 4.602 50 10 IJCARN N=C1/C(=C\c2ccc(SCc3ccco3)o2)C(=O)N=C2SC(c3ccccc3)=NN21 ZINC000020238734 569357567 /nfs/dbraw/zinc/35/75/67/569357567.db2.gz PTDOGEVQIWJLOE-JUVBEIPNSA-N 0 0 434.502 4.832 50 10 IJCARN O=C1C(=CNCc2ccc(Cl)cc2)C(C(F)(F)F)=NN1c1nc2ccccc2s1 ZINC000095108924 569358278 /nfs/dbraw/zinc/35/82/78/569358278.db2.gz DRMHIJDNTKJWCU-JLHYYAGUSA-N 0 0 436.846 4.888 50 10 IJCARN CCC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccccc2O)[C@@H](C)c2ccccc2)cc1 ZINC000095461776 569369924 /nfs/dbraw/zinc/36/99/24/569369924.db2.gz KHECJRYYOWMFQC-SFHVURJKSA-N 0 0 438.549 4.693 50 10 IJCARN Cc1cc(C(=O)COC(=O)c2ccc(Cl)nc2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000002659103 569415763 /nfs/dbraw/zinc/41/57/63/569415763.db2.gz PNPUJNXLXLAWMX-UHFFFAOYSA-N 0 0 434.826 4.784 50 10 IJCARN COc1cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)ccc1OC(=O)c1ccco1 ZINC000028941815 569423596 /nfs/dbraw/zinc/42/35/96/569423596.db2.gz PXKGRQKSJSIVJX-UYRXBGFRSA-N 0 0 437.498 4.913 50 10 IJCARN Cc1cc(C(=O)[C@@H](C)OC(=O)c2ccc([N+](=O)[O-])o2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000003288518 569444175 /nfs/dbraw/zinc/44/41/75/569444175.db2.gz STUQXWUETSLFFS-CYBMUJFWSA-N 0 0 448.378 4.625 50 10 IJCARN CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)COc2ccc(Cl)cc2Cl)cc1 ZINC000008846025 569478994 /nfs/dbraw/zinc/47/89/94/569478994.db2.gz UQFXNJSPNDQDOK-LJQANCHMSA-N 0 0 437.367 4.646 50 10 IJCARN O=C(NN1C(=O)/C(=C\C=C\c2ccco2)SC1=S)c1ccc(Cl)cc1Cl ZINC000008870235 569480532 /nfs/dbraw/zinc/48/05/32/569480532.db2.gz YKWFQGQLBDYVQO-GSPDUGTFSA-N 0 0 425.318 4.689 50 10 IJCARN CCOc1ccc(NC=C2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)cc1 ZINC000008973774 569492842 /nfs/dbraw/zinc/49/28/42/569492842.db2.gz SPCSHEDARHDARD-CJLVFECKSA-N 0 0 428.448 4.740 50 10 IJCARN CCCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCc4ccccc4)c(OC)c3)C2=N)S1 ZINC000009066370 569499955 /nfs/dbraw/zinc/49/99/55/569499955.db2.gz XWOXZEHXZDUXPD-IFSHFEHQSA-N 0 0 434.521 4.693 50 10 IJCARN CCOc1cc(N(C)CC(=O)Nc2c(Cl)cccc2Cl)c([N+](=O)[O-])cc1OCC ZINC000009127674 569505219 /nfs/dbraw/zinc/50/52/19/569505219.db2.gz CHBUEBATNFXBIK-UHFFFAOYSA-N 0 0 442.299 4.774 50 10 IJCARN Cc1cc(C(=O)COc2ccccc2C(=O)NCc2ccccc2)c(C)n1-c1ccccn1 ZINC000009378799 569527677 /nfs/dbraw/zinc/52/76/77/569527677.db2.gz LQOARYPIVHBTSG-UHFFFAOYSA-N 0 0 439.515 4.681 50 10 IJCARN COc1ccc(C2=NN(C(=O)c3cccs3)[C@@H](c3ccc(N(C)C)cc3)C2)cc1OC ZINC000009960915 569575491 /nfs/dbraw/zinc/57/54/91/569575491.db2.gz NLEUAFVSHMPPTH-HXUWFJFHSA-N 0 0 435.549 4.823 50 10 IJCARN COc1ccc(N2CCN(C(=O)c3cc(-c4cccs4)nc4ccccc43)CC2)cc1 ZINC000002639426 132255706 /nfs/dbraw/zinc/25/57/06/132255706.db2.gz KFQIHCKPGKIPBP-UHFFFAOYSA-N 0 0 429.545 4.934 50 10 IJCARN CCOC(=O)[C@@H]1CCCN(c2cc(NCC(C)C)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000009641641 132324423 /nfs/dbraw/zinc/32/44/23/132324423.db2.gz XGWMFOGJPUZVHX-MRXNPFEDSA-N 0 0 447.535 4.887 50 10 IJCARN CCCC1=NN2C(=NC(=O)/C(=C/c3ccccc3OCCOc3cccc(C)c3)C2=N)S1 ZINC000034846824 519894379 /nfs/dbraw/zinc/89/43/79/519894379.db2.gz OUGMNQNBIBCWAE-BACOSTCQSA-N 0 0 448.548 4.872 50 10 IJCARN Cc1cc(/C=C2/C(=N)N3N=C(c4ccccc4)SC3=NC2=O)c(C)n1-c1ccccc1F ZINC000033916039 526086185 /nfs/dbraw/zinc/08/61/85/526086185.db2.gz SLTFKXSYUSQRFE-MFTVFGMVSA-N 0 0 443.507 4.901 50 10 IJCARN N=C1/C(=C/c2ccc(-c3ccc(F)c(Cl)c3)o2)C(=O)N=C2SC(C(F)(F)F)=NN21 ZINC000033580279 526836265 /nfs/dbraw/zinc/83/62/65/526836265.db2.gz VCZQQMOUTKGJFO-MWSLWTOPSA-N 0 0 442.781 4.921 50 10 IJCARN CCNc1cc(N2CCN(c3ccccc3F)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000009612282 535523073 /nfs/dbraw/zinc/52/30/73/535523073.db2.gz PEARUHGEVYRXJT-UHFFFAOYSA-N 0 0 442.494 4.937 50 10 IJCARN CCOc1ccc(N2C(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)SC2=S)cc1 ZINC000001002972 555600563 /nfs/dbraw/zinc/60/05/63/555600563.db2.gz WADWZPRADAYCDE-PDGQHHTCSA-N 0 0 431.535 4.517 50 10 IJCARN COc1cccc(C=C2SC(=S)NC2=O)c1OCCCOc1ccccc1Cl ZINC000002878607 555853512 /nfs/dbraw/zinc/85/35/12/555853512.db2.gz LQQDFKJEXJVBQO-SFQUDFHCSA-N 0 0 435.954 4.685 50 10 IJCARN CCN1C(=O)/C(=C\c2ccc(OCCCOc3ccc(OC)cc3)cc2)SC1=S ZINC000006470571 556090386 /nfs/dbraw/zinc/09/03/86/556090386.db2.gz JKUCHGWCWSWRRJ-HMMYKYKNSA-N 0 0 429.563 4.764 50 10 IJCARN COCCCN1C(=O)/C(=C/c2ccc(OC(=O)/C=C/c3ccccc3)cc2)SC1=S ZINC000002682492 556118713 /nfs/dbraw/zinc/11/87/13/556118713.db2.gz XAAPVZCFVNILSW-GHAMAFACSA-N 0 0 439.558 4.543 50 10 IJCARN CCc1ccc(-n2c(C)cc(/C=C3/C(=N)N4N=C(C(F)(F)F)SC4=NC3=O)c2C)cc1 ZINC000008450653 556181588 /nfs/dbraw/zinc/18/15/88/556181588.db2.gz ZQMNLWWZLHZGKS-HGXBTZLZSA-N 0 0 445.470 4.838 50 10 IJCARN COc1ccc(OCCCOc2ccc(/C=C3/C(=N)N4C=C(C)SC4=NC3=O)cc2)cc1 ZINC000008495936 556186466 /nfs/dbraw/zinc/18/64/66/556186466.db2.gz CRVJQWPLZKUCFX-AOUHLHMLSA-N 0 0 449.532 4.710 50 10 IJCARN O=C1/C(=C/c2cc3c(cc2Br)OCO3)SC(=S)N1c1cccc(F)c1 ZINC000008749009 556210357 /nfs/dbraw/zinc/21/03/57/556210357.db2.gz XPKJESXWDKLQBV-WCSRMQSCSA-N 0 0 438.299 4.723 50 10 IJCARN Cc1[nH]c2ccccc2c1/C=C1/C(=N)N2C(SCc3ccccc3)=NSC2=NC1=O ZINC000013750326 556298777 /nfs/dbraw/zinc/29/87/77/556298777.db2.gz CXLSLQDFGRNNIL-MQIWZSEOSA-N 0 0 431.546 4.986 50 10 IJCARN CC[C@H](C1=NN2C(=NC(=O)/C(=C/c3ccc(Br)o3)C2=N)S1)c1ccccc1 ZINC000013897058 556329846 /nfs/dbraw/zinc/32/98/46/556329846.db2.gz SHXFWSCQKGJCEF-FILFYKKMSA-N 0 0 443.326 4.855 50 10 IJCARN Cc1cc(C(=O)Cn2nnc(-c3ccccc3)n2)c(C)n1-c1ccc(Cl)c(Cl)c1 ZINC000013071305 556453517 /nfs/dbraw/zinc/45/35/17/556453517.db2.gz PHKUEHDZFXGLPP-UHFFFAOYSA-N 0 0 426.307 4.937 50 10 IJCARN Cc1ccc(N2CCN(C3=NC(=O)/C(=C\c4ccc(N(C)C)cc4)S3)CC2)cc1Cl ZINC000015401560 556524539 /nfs/dbraw/zinc/52/45/39/556524539.db2.gz BWXNVVYOIFVGDZ-KGENOOAVSA-N 0 0 441.000 4.507 50 10 IJCARN CCOc1cc(C=C2SC(=S)NC2=O)ccc1OCCOc1ccc(C)cc1C ZINC000015800480 556553040 /nfs/dbraw/zinc/55/30/40/556553040.db2.gz NFFQAIZFYRZKBH-MOSHPQCFSA-N 0 0 429.563 4.649 50 10 IJCARN CCOC(=O)/C=C(\C)N1N=C2c3cc(OC)ccc3CC[C@@H]2[C@H]1c1ccc(N(C)C)cc1 ZINC000016671682 556622001 /nfs/dbraw/zinc/62/20/01/556622001.db2.gz ZLNBCBAEJXUTSZ-DGOZJYIMSA-N 0 0 433.552 4.552 50 10 IJCARN Cc1cc(/C=C2/C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)c(C)n1-c1cccc(C)c1C ZINC000033738365 556627757 /nfs/dbraw/zinc/62/77/57/556627757.db2.gz BDYVNBJWQANUJG-IEMABWPGSA-N 0 0 445.470 4.892 50 10 IJCARN CCCCN1C(=O)/C(=C2\SC(=S)N(CCC)C2=O)c2cc(Br)ccc21 ZINC000016731925 556631563 /nfs/dbraw/zinc/63/15/63/556631563.db2.gz NUQCTHKIJFPVBE-PFONDFGASA-N 0 0 439.400 4.577 50 10 IJCARN CCCCN1C(=O)/C(=C\c2ccc(OC(=O)c3ccc(OC)cc3)cc2)SC1=S ZINC000016790614 556642766 /nfs/dbraw/zinc/64/27/66/556642766.db2.gz QNULAPHWXKJEPY-XMHGGMMESA-N 0 0 427.547 4.916 50 10 IJCARN COc1ccc(C=C2SC(=S)NC2=O)cc1COc1cccc(C(F)(F)F)c1 ZINC000017143509 556669764 /nfs/dbraw/zinc/66/97/64/556669764.db2.gz ZIPUVXIYNNYBKS-PXNMLYILSA-N 0 0 425.453 4.782 50 10 IJCARN O=C1/C(=C/c2ccc(N3CCOCC3)cc2)SC(=S)N1c1ccc(F)c(Cl)c1 ZINC000001123680 556767795 /nfs/dbraw/zinc/76/77/95/556767795.db2.gz MLHYOILKGFTXCT-WQRHYEAKSA-N 0 0 434.945 4.722 50 10 IJCARN CCCc1cc(=O)[nH]c(SCC(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)n1 ZINC000013930190 556841703 /nfs/dbraw/zinc/84/17/03/556841703.db2.gz IQQDHSDIBXCEKF-UHFFFAOYSA-N 0 0 447.507 4.706 50 10 IJCARN N=C1/C(=C/c2cccc(OCc3ccccc3)c2)C(=O)N=C2SC(c3ccccc3)=NN21 ZINC000015800405 556985720 /nfs/dbraw/zinc/98/57/20/556985720.db2.gz GSJSAMKINPRTOA-HTWVIFJXSA-N 0 0 438.512 4.933 50 10 IJCARN Cc1nc(-c2csc(S(=O)(=O)NCc3ccc(N4CCCCC4)cc3)c2)sc1C ZINC000033297694 557073244 /nfs/dbraw/zinc/07/32/44/557073244.db2.gz RFLIKUJVLYZPTE-UHFFFAOYSA-N 0 0 447.651 4.957 50 10 IJCARN COc1ccc(C(=O)Nc2cccc(N3CCn4c(nc5cc(Cl)ccc54)C3)c2)cc1 ZINC000033320634 557103845 /nfs/dbraw/zinc/10/38/45/557103845.db2.gz QJCBWCBVVYHVTI-UHFFFAOYSA-N 0 0 432.911 4.971 50 10 IJCARN Cc1cc(C(=O)COC(=O)c2c(Cl)nc3sccn32)c(C)n1-c1cccc(F)c1 ZINC000010992765 557219040 /nfs/dbraw/zinc/21/90/40/557219040.db2.gz MLFWVWCUYDQYBW-UHFFFAOYSA-N 0 0 431.876 4.636 50 10 IJCARN O=C(CCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)Nc1ccc(Cl)cn1 ZINC000027020255 557254893 /nfs/dbraw/zinc/25/48/93/557254893.db2.gz CPECJFRGQSXSAU-ZROIWOOFSA-N 0 0 438.361 4.618 50 10 IJCARN CCOc1ccc(-n2c(C)cc(/C=C3/C(=N)N4N=C(C(C)C)SC4=NC3=O)c2C)cc1 ZINC000033912803 557383569 /nfs/dbraw/zinc/38/35/69/557383569.db2.gz UCXSWHAITWKZCZ-PLLOTBJKSA-N 0 0 435.553 4.768 50 10 IJCARN CCN(CC)c1ccc([C@@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2ccccc2)cc1 ZINC000226814586 557809472 /nfs/dbraw/zinc/80/94/72/557809472.db2.gz FFNZMDGAQTWRCW-ISJGIBHGSA-N 0 0 441.531 4.584 50 10 IJCARN CCN1C(=O)/C(=C\c2cc(C)n(-c3cccc(Br)c3)c2C)C(C(=O)OC)=C1C ZINC000001160646 568664392 /nfs/dbraw/zinc/66/43/92/568664392.db2.gz HVJPPOGVQJQDKV-ODLFYWEKSA-N 0 0 443.341 4.549 50 10 IJCARN COC(=O)C1=C(C)N(Cc2ccco2)C(=O)/C1=C\c1cccc(OCc2ccccc2)c1 ZINC000001162570 568664496 /nfs/dbraw/zinc/66/44/96/568664496.db2.gz UBUWIVVGCAIMOJ-HAHDFKILSA-N 0 0 429.472 4.731 50 10 IJCARN COc1ccc(CNC(C)=C2C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)cc1 ZINC000100359739 568791247 /nfs/dbraw/zinc/79/12/47/568791247.db2.gz DHAUOBZQNLFKRC-SFQUDFHCSA-N 0 0 446.454 4.634 50 10 IJCARN COc1ccc(Br)cc1/C=C1\SC(=S)N(CCc2ccccc2)C1=O ZINC000001438501 568804590 /nfs/dbraw/zinc/80/45/90/568804590.db2.gz NXMRBUADZYZTRL-ATVHPVEESA-N 0 0 434.380 4.902 50 10 IJCARN CCOc1ccc(C2=N[C@@H](c3ccc(C(=O)OC)cc3)N[C@@H](c3ccccc3O)C2)cc1 ZINC000053363482 568866589 /nfs/dbraw/zinc/86/65/89/568866589.db2.gz MEVLCJFKESGBDB-ILBGXUMGSA-N 0 0 430.504 4.800 50 10 IJCARN CCOc1cccc([C@H]2CC(c3ccc4c(c3)OCO4)=N[C@@H](c3ccc(F)cc3)N2)c1O ZINC000053363291 568866614 /nfs/dbraw/zinc/86/66/14/568866614.db2.gz QYSZBVSKCOYGSY-CJFMBICVSA-N 0 0 434.467 4.881 50 10 IJCARN O=C(CCCCCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1ccccc1O ZINC000001908792 568919507 /nfs/dbraw/zinc/91/95/07/568919507.db2.gz HGMULGARZZDBOD-XDJHFCHBSA-N 0 0 426.563 4.793 50 10 IJCARN Cc1cc(/C=C2/C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)c(C)n1-c1cc(C)ccc1C ZINC000036082005 568946851 /nfs/dbraw/zinc/94/68/51/568946851.db2.gz WVNBQAKIOSOSAJ-IEMABWPGSA-N 0 0 445.470 4.892 50 10 IJCARN CCN(CC)c1ccc(CNC(=O)c2cccc(-c3cnc(N4CCCCC4)nc3)c2)cc1 ZINC000065025774 569090792 /nfs/dbraw/zinc/09/07/92/569090792.db2.gz WQYKXCLEBKYJOK-UHFFFAOYSA-N 0 0 443.595 4.910 50 10 IJCARN COc1ccc(CCN2C(=O)/C(=C\c3ccc(N4CCCCC4)o3)SC2=S)cc1 ZINC000027345134 569190885 /nfs/dbraw/zinc/19/08/85/569190885.db2.gz HMZOFHIBAKMIJD-XDJHFCHBSA-N 0 0 428.579 4.722 50 10 IJCARN CCC1=NN2C(=NC(=O)/C(=C/c3cccc(OCCOc4cc(C)ccc4C)c3)C2=N)S1 ZINC000027549513 569271818 /nfs/dbraw/zinc/27/18/18/569271818.db2.gz MKPRBKBEXQDZNC-NLEVOZIKSA-N 0 0 448.548 4.790 50 10 IJCARN Cc1ccc(C(C)C)c(OCCn2cc(C=C3C(=O)[N-]C(=O)NC3=O)c3ccccc32)c1 ZINC000027570531 569273200 /nfs/dbraw/zinc/27/32/00/569273200.db2.gz UDUYEXMQESUFJX-UHFFFAOYSA-N 0 0 431.492 4.742 50 10 IJCARN CCN(CC)c1ccc(/C=C2/SC(N3CCN(c4cccc(C)c4)CC3)=NC2=O)cc1 ZINC000002318935 569273444 /nfs/dbraw/zinc/27/34/44/569273444.db2.gz IMLUMYBBMMHCFQ-PTGBLXJZSA-N 0 0 434.609 4.634 50 10 IJCARN Cc1ccc(OCCCOc2ccc(/C=C3/C(=N)N4C=CSC4=NC3=O)cc2)cc1C ZINC000027572522 569273697 /nfs/dbraw/zinc/27/36/97/569273697.db2.gz SHKNKHQPVJMLNE-GERRNVAGSA-N 0 0 433.533 4.928 50 10 IJCARN COc1cc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4cc(C)ccc4O)=NN32)ccc1O ZINC000020071152 569333597 /nfs/dbraw/zinc/33/35/97/569333597.db2.gz VQGQNQAGLUBZIK-KBMIEXCESA-N 0 0 432.476 4.666 50 10 IJCARN COc1ccc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccccc4O)=NN32)cc1OC ZINC000020070976 569333600 /nfs/dbraw/zinc/33/36/00/569333600.db2.gz GGCLGPNZMJWWRI-KBMIEXCESA-N 0 0 432.476 4.660 50 10 IJCARN COc1ccc([C@@H]2CC(=O)Oc3c4ccccc4c4nc5ccccc5nc4c32)cc1CO ZINC000217845669 569454031 /nfs/dbraw/zinc/45/40/31/569454031.db2.gz GGHPJKNNUMQAME-IBGZPJMESA-N 0 0 436.467 4.878 50 10 biogenic IJCARN O=C(Nc1ccc(Cl)c2c1C(=O)c1ccccc1C2=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000004020452 569458285 /nfs/dbraw/zinc/45/82/85/569458285.db2.gz JJJOAYSJWROKDF-UHFFFAOYSA-N 0 0 441.226 4.929 50 10 IJCARN COc1ccc(O)c(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OC)c(OC)c2)c1 ZINC000245310802 569502654 /nfs/dbraw/zinc/50/26/54/569502654.db2.gz KTCDYIGBJPZNQM-CPJSRVTESA-N 0 0 432.476 4.660 50 10 IJCARN CCOc1cc(/C=C2/C(=N)N3N=C(CCC4CCCCC4)SC3=NC2=O)ccc1O ZINC000009159661 569508687 /nfs/dbraw/zinc/50/86/87/569508687.db2.gz CAPIFKVNLLOPEU-NTCRLEKGSA-N 0 0 426.542 4.771 50 10 IJCARN Cc1cc(/C=C2\C(=N)N3N=C(c4ccc(F)cc4)SC3=NC2=O)c(C)n1-c1ccccc1 ZINC000009282724 569518717 /nfs/dbraw/zinc/51/87/17/569518717.db2.gz IRGFEQIVGWFSSK-VAXYQBTPSA-N 0 0 443.507 4.901 50 10 IJCARN Cc1cc(/C=C2\C(=N)N3N=C(c4ccco4)SC3=NC2=O)c(C)n1-c1cccc(C)c1C ZINC000009291207 569519790 /nfs/dbraw/zinc/51/97/90/569519790.db2.gz AZFIOYRKWUMZCU-SCORJZKRSA-N 0 0 443.532 4.971 50 10 IJCARN Cc1cc(/C=C2\C(=N)N3N=C(c4ccco4)SC3=NC2=O)c(C)n1-c1cccc(C)c1 ZINC000009293275 569520176 /nfs/dbraw/zinc/52/01/76/569520176.db2.gz PRGLOVHFCWUOHW-ODJOWLHGSA-N 0 0 429.505 4.663 50 10 IJCARN Cc1cc(/C=C2\C(=N)N3N=C(c4ccco4)SC3=NC2=O)c(C)n1-c1cc(C)cc(C)c1 ZINC000009293649 569520305 /nfs/dbraw/zinc/52/03/05/569520305.db2.gz FGPRQNZREHKWLP-KHCNQNERSA-N 0 0 443.532 4.971 50 10 IJCARN Cc1cc(/C=C2\C(=N)N3N=C(c4ccccc4F)SC3=NC2=O)c(C)n1-c1ccccc1 ZINC000009309185 569521564 /nfs/dbraw/zinc/52/15/64/569521564.db2.gz JUCAZWMUQBOROV-OAHXEOETSA-N 0 0 443.507 4.901 50 10 IJCARN Cc1cc(/C=C2\C(=N)N3N=C(c4ccco4)SC3=NC2=O)c(C)n1-c1ccc(C)c(C)c1 ZINC000009309796 569521660 /nfs/dbraw/zinc/52/16/60/569521660.db2.gz GALKDIHGZFRYIQ-KHCNQNERSA-N 0 0 443.532 4.971 50 10 IJCARN COc1ccc(CCN2C(=O)/C(=C/c3ccnc4ccccc34)SC2=S)cc1OC ZINC000009423845 569533007 /nfs/dbraw/zinc/53/30/07/569533007.db2.gz RGNFKKSPCNOVJD-STZFKDTASA-N 0 0 436.558 4.696 50 10 IJCARN CSc1nc2ccc(NC(=O)N(Cc3ccccc3O)C[C@@H]3CCCO3)cc2s1 ZINC000071808125 569581803 /nfs/dbraw/zinc/58/18/03/569581803.db2.gz PSXZOCNERGXSQL-INIZCTEOSA-N 0 0 429.567 4.937 50 10 IJCARN Cc1cc(C(F)(F)F)nn1CC(=O)N1N=C(c2ccc(C)cc2)C[C@@H]1c1ccccc1O ZINC000000653933 193873860 /nfs/dbraw/zinc/87/38/60/193873860.db2.gz NXZKCBWTGRGBDB-LJQANCHMSA-N 0 0 442.441 4.602 50 10 IJCARN Cc1ccc(NC=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)c(C)c1 ZINC000003086969 132261827 /nfs/dbraw/zinc/26/18/27/132261827.db2.gz MDZKTEXZJWHGEN-UHFFFAOYSA-N 0 0 427.529 4.964 50 10 IJCARN CCN1c2ccc(C)cc2C=C/C1=C\c1sc2ccccc2[n+]1CCCS(=O)(=O)[O-] ZINC000003656548 132267086 /nfs/dbraw/zinc/26/70/86/132267086.db2.gz ZOMJFHYNIIYMQB-UHFFFAOYSA-O 0 0 441.598 4.669 50 10 IJCARN CC(C)SC1=NSC2=NC(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C(=N)N12 ZINC000032957611 519787317 /nfs/dbraw/zinc/78/73/17/519787317.db2.gz GGNWWNPYTUQXHN-FZVWOUGZSA-N 0 0 441.494 4.573 50 10 IJCARN CCOC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1ccc(OCc2ccccc2)c(OC)c1 ZINC000017167670 520477423 /nfs/dbraw/zinc/47/74/23/520477423.db2.gz OQPZFDDTQGUCIY-HMAPJEAMSA-N 0 0 449.547 4.993 50 10 IJCARN CCOC(=O)C[C@@H](NC(=O)NCc1cc(C)n(-c2ccc(OC)cc2)c1C)c1ccccc1 ZINC000020943397 520840885 /nfs/dbraw/zinc/84/08/85/520840885.db2.gz OQPTXQOWELMALU-XMMPIXPASA-N 0 0 449.551 4.596 50 10 IJCARN CCOc1cccc([C@@H]2CC(c3ccc4c(c3)OCO4)=N[C@@H](c3ccccc3F)N2)c1O ZINC000020764058 521417355 /nfs/dbraw/zinc/41/73/55/521417355.db2.gz LYSPWHIHUMCJFB-NBGIEHNGSA-N 0 0 434.467 4.881 50 10 IJCARN COc1ccc(N2CCN(C(=O)c3ccc(N4CCCc5ccccc54)s3)CC2)cc1 ZINC000020985865 524418899 /nfs/dbraw/zinc/41/88/99/524418899.db2.gz OCGHCKUUUFGOCZ-UHFFFAOYSA-N 0 0 433.577 4.803 50 10 IJCARN COc1ccc(OC)c(C(=O)c2c(C)oc3cc(Br)c([O-])c(C[NH+](C)C)c32)c1 ZINC000033286252 524809986 /nfs/dbraw/zinc/80/99/86/524809986.db2.gz JHWQUOPMRBQPQX-UHFFFAOYSA-N 0 0 448.313 4.519 50 10 IJCARN O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O ZINC000012377237 527174427 /nfs/dbraw/zinc/17/44/27/527174427.db2.gz LBUUYUNHPGJDEE-UHFFFAOYSA-N 0 0 441.226 4.929 50 10 IJCARN Nc1c(Cl)cc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1Cl ZINC000000856456 555571474 /nfs/dbraw/zinc/57/14/74/555571474.db2.gz BWQDNNSZFDAFIK-TZWRJOPASA-N 0 0 435.310 4.972 50 10 IJCARN CC(=O)c1cccc(NC=C2C(=O)N(C3CCCCC3)C(=O)N(C3CCCCC3)C2=O)c1 ZINC000000984560 555594508 /nfs/dbraw/zinc/59/45/08/555594508.db2.gz BLXMZPNZPRRQEG-UHFFFAOYSA-N 0 0 437.540 4.641 50 10 IJCARN Cc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1 ZINC000001150404 555656056 /nfs/dbraw/zinc/65/60/56/555656056.db2.gz IFAQWIDFWBAVOW-ODLFYWEKSA-N 0 0 439.518 4.997 50 10 IJCARN CCc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccc(O)cc3)C2=O)cc1 ZINC000001186865 555674641 /nfs/dbraw/zinc/67/46/41/555674641.db2.gz QKPGVFIZIPUVRN-XMHGGMMESA-N 0 0 426.563 4.575 50 10 IJCARN CCCCc1nnc(NC(=O)CCCN2C(=O)/C(=C/c3ccccc3)SC2=S)s1 ZINC000001806887 555717569 /nfs/dbraw/zinc/71/75/69/555717569.db2.gz VEPUYJTWNUTUOJ-SQFISAMPSA-N 0 0 446.623 4.501 50 10 IJCARN COc1ccc(S(=O)(=O)Nc2ccc(O)c(Sc3nc4ccccc4s3)c2)cc1 ZINC000002184830 555754918 /nfs/dbraw/zinc/75/49/18/555754918.db2.gz KKPFLMOBHROYCH-UHFFFAOYSA-N 0 0 444.559 4.963 50 10 IJCARN CCN1C(=O)/C(=C\c2ccc(OCCCOc3ccccc3OC)cc2)SC1=S ZINC000006470579 556090415 /nfs/dbraw/zinc/09/04/15/556090415.db2.gz NWCHPLWOIBYKAJ-HMMYKYKNSA-N 0 0 429.563 4.764 50 10 IJCARN CCOC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3cc(Cl)ccc3C)c2C)C1=O ZINC000008916692 556232810 /nfs/dbraw/zinc/23/28/10/556232810.db2.gz CZDWQQXQFZUJSB-GIJQJNRQSA-N 0 0 432.929 4.655 50 10 IJCARN CC1=NN2C(=NC(=O)/C(=C/c3ccc(OCCCOc4c(C)cccc4C)cc3)C2=N)S1 ZINC000013881151 556326265 /nfs/dbraw/zinc/32/62/65/556326265.db2.gz DWYZZRYCHMUKRZ-ONWPUYBOSA-N 0 0 448.548 4.790 50 10 IJCARN CC(=O)Oc1ccc(/C=C2/SC(N(C(C)=O)c3ccccc3C)=NC2=O)cc1Cl ZINC000013914323 556331961 /nfs/dbraw/zinc/33/19/61/556331961.db2.gz WTGDICFOIZBLQM-YBFXNURJSA-N 0 0 428.897 4.597 50 10 IJCARN CCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4c(C)cccc4C)cc3)C2=N)S1 ZINC000013942354 556339299 /nfs/dbraw/zinc/33/92/99/556339299.db2.gz AGLWROWBFRLQNE-ZQFCNSAKSA-N 0 0 448.548 4.790 50 10 IJCARN CCCCN(Cc1ccccc1)C(=O)/C(=C\c1ccc(N(C)C)cc1)n1ccccc1=O ZINC000004548732 556445464 /nfs/dbraw/zinc/44/54/64/556445464.db2.gz UIBBMBIJQIJLMJ-LKUDQCMESA-N 0 0 429.564 4.741 50 10 IJCARN CC(=O)Nc1ccc(NC(=O)c2cc(C)n(-c3ccc4c(c3)OCCO4)c2C)cc1Cl ZINC000028506886 556456436 /nfs/dbraw/zinc/45/64/36/556456436.db2.gz OLLKXKRCGFLYKF-UHFFFAOYSA-N 0 0 439.899 4.729 50 10 IJCARN Cc1cc(C(=O)OCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c(C)n1-c1ccccc1 ZINC000013523030 556512105 /nfs/dbraw/zinc/51/21/05/556512105.db2.gz KRVHCEGPVQBBOG-MQAYZUIZSA-N 0 0 434.580 4.972 50 10 IJCARN Cc1cc(C)c2c(=O)cc(C(=O)N(Cc3ccco3)Cc3ccc(N(C)C)cc3)oc2c1 ZINC000015831259 556554598 /nfs/dbraw/zinc/55/45/98/556554598.db2.gz MDJBMGOGTLRSTR-UHFFFAOYSA-N 0 0 430.504 4.911 50 10 IJCARN COc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OCCCOc1cc(C)cc(C)c1 ZINC000015857059 556557888 /nfs/dbraw/zinc/55/78/88/556557888.db2.gz OPRYXADAYKWCHT-KGENOOAVSA-N 0 0 443.590 4.991 50 10 IJCARN CC[N@@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Cl)cc(Br)c2[O-])N3)C1 ZINC000015947239 556567969 /nfs/dbraw/zinc/56/79/69/556567969.db2.gz FKPJKFGXSOMWEY-OAHLLOKOSA-N 0 0 442.766 4.677 50 10 IJCARN Cc1cc(Br)ccc1NCN1C(=O)S/C(=C\c2ccc(N(C)C)cc2)C1=O ZINC000034911028 556586265 /nfs/dbraw/zinc/58/62/65/556586265.db2.gz KCYYRPZNXVLZSS-WQRHYEAKSA-N 0 0 446.370 4.929 50 10 IJCARN N=C1/C(=C\c2cccn2-c2ccccc2F)C(=O)N=C2SC(Cc3cccs3)=NN21 ZINC000032964351 556587056 /nfs/dbraw/zinc/58/70/56/556587056.db2.gz VJFBBBNCICCOGU-SOPDNMILSA-N 0 0 435.509 4.540 50 10 IJCARN COc1cccc2cc(-c3cc(=O)oc4c3ccc([O-])c4C[N@@H+]3CCC[C@@H](C)C3)c(=O)oc21 ZINC000011865127 556664986 /nfs/dbraw/zinc/66/49/86/556664986.db2.gz LBQDUJOOKLHPHV-OAHLLOKOSA-N 0 0 447.487 4.513 50 10 biogenic IJCARN CC(NCCc1c(C)[nH]c2ccccc21)=C1C(C)=NN(c2nc3ccccc3s2)C1=O ZINC000018187997 556686142 /nfs/dbraw/zinc/68/61/42/556686142.db2.gz FQLVCNZBDVLHNO-PXLXIMEGSA-N 0 0 429.549 4.915 50 10 biogenic,in-vitro IJCARN COc1ccc(N2CCN(CC(=O)N3c4ccccc4Sc4ccccc43)CC2)cc1 ZINC000054172793 556729206 /nfs/dbraw/zinc/72/92/06/556729206.db2.gz QBPHXDZERJABFE-UHFFFAOYSA-N 0 0 431.561 4.647 50 10 IJCARN Cc1cc(/C=C2\C(=N)N3N=C(c4ccccc4)SC3=NC2=O)c(C)n1Cc1ccccc1 ZINC000013788275 556737021 /nfs/dbraw/zinc/73/70/21/556737021.db2.gz DCUGTWUYNGUNPO-SMKDVUIYSA-N 0 0 439.544 4.821 50 10 IJCARN Cc1cc(/C=C2\C(=N)N3N=C(c4ccco4)SC3=NC2=O)c(C)n1-c1ccc(C)cc1 ZINC000004641944 556822519 /nfs/dbraw/zinc/82/25/19/556822519.db2.gz AUTRWKHVBAPAFK-ODJOWLHGSA-N 0 0 429.505 4.663 50 10 IJCARN COc1cccc(O)c1CN1CCCC[C@@H]1C(=O)Nc1ccc(Oc2ccccc2)nc1 ZINC000023580656 557099426 /nfs/dbraw/zinc/09/94/26/557099426.db2.gz QCTZALXUMBFNQX-OAQYLSRUSA-N 0 0 433.508 4.581 50 10 IJCARN COc1ccc2c3c(n(CCCNc4ccccc4)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604406322 557239885 /nfs/dbraw/zinc/23/98/85/557239885.db2.gz IAVCPJOTCZHWHR-UHFFFAOYSA-N 0 0 440.499 4.732 50 10 biogenic IJCARN O=C(Nc1cccc(OCc2ccccn2)c1)N(Cc1ccccc1O)C[C@@H]1CCCO1 ZINC000072270534 557263178 /nfs/dbraw/zinc/26/31/78/557263178.db2.gz PPOHDVDNKZUZFV-QHCPKHFHSA-N 0 0 433.508 4.579 50 10 IJCARN CCN1c2cc(OC)ccc2S/C1=C1\SC(=S)N(c2ccc(OC)cc2)C1=O ZINC000100200772 557366194 /nfs/dbraw/zinc/36/61/94/557366194.db2.gz QKCUOTCPOOGMLU-ZPHPHTNESA-N 0 0 430.576 4.870 50 10 IJCARN CCOc1cc(/C=C2\C(=N)N3C=C(C)SC3=NC2=O)ccc1OCc1ccccc1F ZINC000103750031 557441412 /nfs/dbraw/zinc/44/14/12/557441412.db2.gz CELJEQLYVNBEGN-ZMXGXFJXSA-N 0 0 437.496 4.970 50 10 IJCARN Cc1cc(/C=C2/C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)c(C)n1-c1ccc(C)cc1 ZINC000041076299 557805852 /nfs/dbraw/zinc/80/58/52/557805852.db2.gz WAPBMRGFEBUOJX-DTXXBIOTSA-N 0 0 431.443 4.584 50 10 IJCARN COc1ccc([C@@H](NC(=O)COc2ccccc2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000001169970 562920802 /nfs/dbraw/zinc/92/08/02/562920802.db2.gz BPJFUFKLLCAQMG-HSZRJFAPSA-N 0 0 448.906 4.887 50 10 biogenic IJCARN COc1ccc(CCNC(=O)c2ccc(-n3c(C)cc4c3CC[C@@H](C)C4)cc2)cc1OC ZINC000008590277 562951577 /nfs/dbraw/zinc/95/15/77/562951577.db2.gz ZVCOHLHKFIEFRL-GOSISDBHSA-N 0 0 432.564 4.900 50 10 IJCARN COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)CSc3ccccc3)c2C)c1 ZINC000000939159 568640467 /nfs/dbraw/zinc/64/04/67/568640467.db2.gz RWAWVTPEMLZVCF-UHFFFAOYSA-N 0 0 437.517 4.642 50 10 IJCARN CCOc1cc(Br)c(/C=C2\C(=O)N(c3cccc(C)c3)N=C2C)cc1OC ZINC000001125793 568661263 /nfs/dbraw/zinc/66/12/63/568661263.db2.gz NEUYHKKFDLISDR-YVLHZVERSA-N 0 0 429.314 4.971 50 10 IJCARN Cc1cc(C(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)c(C)n1-c1ccccc1 ZINC000003300462 568745598 /nfs/dbraw/zinc/74/55/98/568745598.db2.gz NEBPMWOFFGQIGQ-UHFFFAOYSA-N 0 0 425.414 4.649 50 10 IJCARN CCOc1cc(/C=C2\SC(=S)N(c3ccccc3Br)C2=O)ccc1O ZINC000001237610 568774356 /nfs/dbraw/zinc/77/43/56/568774356.db2.gz FEFKMFSVRFJXBY-YBEGLDIGSA-N 0 0 436.352 4.959 50 10 IJCARN COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1 ZINC000001252302 568775053 /nfs/dbraw/zinc/77/50/53/568775053.db2.gz RCMNXFIDSYWFIK-UYRXBGFRSA-N 0 0 426.563 4.542 50 10 IJCARN CC(=O)N1CCC2(CC1)N=C(c1ccc(C)cc1C)C[C@H](c1cc(Cl)ccc1O)N2 ZINC000065298054 569131817 /nfs/dbraw/zinc/13/18/17/569131817.db2.gz ABHUYOSTQLKWMM-JOCHJYFZSA-N 0 0 425.960 4.525 50 10 biogenic IJCARN CC[C@@H](C)N(Cc1ccc(N(CC)CC)cc1OS(=O)(=O)CC)C(=O)CC(C)(C)C ZINC000037403562 569195022 /nfs/dbraw/zinc/19/50/22/569195022.db2.gz MMSHVYRNDOOYSI-GOSISDBHSA-N 0 0 440.650 4.825 50 10 IJCARN COC(=O)[C@@H]1[C@@H](c2ccc(C)cc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N21 ZINC000002222954 569204752 /nfs/dbraw/zinc/20/47/52/569204752.db2.gz GHHJGXVNRJTYMV-SDHSZQHLSA-N 0 0 449.506 4.601 50 10 IJCARN COc1cc(Br)c(/C=C2\C(=O)N(c3cccc(Cl)c3)N=C2C)cc1OC ZINC000027501300 569216588 /nfs/dbraw/zinc/21/65/88/569216588.db2.gz YWTQOVJVLJPKGJ-CHHVJCJISA-N 0 0 435.705 4.926 50 10 IJCARN CCOc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OCCOc1ccc(C)cc1 ZINC000027531628 569266097 /nfs/dbraw/zinc/26/60/97/569266097.db2.gz VBJOBUNNRQPJIN-XSFVSMFZSA-N 0 0 429.563 4.683 50 10 IJCARN CCc1ccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(C(F)(F)F)SC4=NC3=O)c2C)cc1 ZINC000027549505 569271838 /nfs/dbraw/zinc/27/18/38/569271838.db2.gz ZQMNLWWZLHZGKS-XBKRUARRSA-N 0 0 445.470 4.838 50 10 IJCARN Cc1cccc(C)c1OCCCOc1ccccc1/C=C1/C(=N)N2C=CSC2=NC1=O ZINC000027572518 569273708 /nfs/dbraw/zinc/27/37/08/569273708.db2.gz SQPDOTZEIGYSIH-RUYQORCYSA-N 0 0 433.533 4.928 50 10 IJCARN Cc1cccc(C2=NN3C(=NC(=O)/C(=C/c4cccn4-c4ccc(F)cc4)C3=N)S2)c1 ZINC000020210660 569356236 /nfs/dbraw/zinc/35/62/36/569356236.db2.gz XZYGFLUEKMPHIT-WKCGMSKDSA-N 0 0 429.480 4.592 50 10 IJCARN Cc1ccc(/C=C2\SC(=S)N(CCC(=O)N3CC[C@@H](c4ccccc4)C3)C2=O)cc1 ZINC000028278836 569409497 /nfs/dbraw/zinc/40/94/97/569409497.db2.gz OSWWNMIAUVYAMS-YLCCHKQJSA-N 0 0 436.602 4.602 50 10 IJCARN Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc(C)cc3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000002619731 569410809 /nfs/dbraw/zinc/41/08/09/569410809.db2.gz BIXFJGUALFIYLW-RUZDIDTESA-N 0 0 449.938 4.706 50 10 IJCARN Cc1cc(C(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)c(C)n1-c1ccc(F)cc1 ZINC000002647292 569414300 /nfs/dbraw/zinc/41/43/00/569414300.db2.gz GJKIATOHURPLBG-UHFFFAOYSA-N 0 0 426.797 4.950 50 10 IJCARN O=C(OCc1cc(=O)oc2cc(O)c(O)cc12)c1cc(-c2cccs2)nc2ccccc21 ZINC000003358266 569447683 /nfs/dbraw/zinc/44/76/83/569447683.db2.gz UUPOKVNKPCGHKU-UHFFFAOYSA-N 0 0 445.452 4.838 50 10 IJCARN Cc1cc(C(=O)CN2C(=O)c3ccccc3C2=O)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000003358298 569447730 /nfs/dbraw/zinc/44/77/30/569447730.db2.gz ODEMTUJMNGXGOX-UHFFFAOYSA-N 0 0 426.394 4.592 50 10 IJCARN CCC1=NN2C(=NC(=O)/C(=C\c3cn(Cc4ccc(F)cc4)c4ccccc34)C2=N)S1 ZINC000008837890 569478236 /nfs/dbraw/zinc/47/82/36/569478236.db2.gz PHLACJXOOVIXIB-RQUXIJKASA-N 0 0 431.496 4.858 50 10 IJCARN Cc1c2ccc(O)c(O)c2oc(=O)c1CC(=O)NCC[C@H](c1ccc(Cl)cc1)C(C)C ZINC000009053475 569498817 /nfs/dbraw/zinc/49/88/17/569498817.db2.gz SDDDCBNWQFDHJB-KRWDZBQOSA-N 0 0 443.927 4.655 50 10 IJCARN CCSC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4ccc(F)cc4)c3C)C2=N)S1 ZINC000009281821 569518611 /nfs/dbraw/zinc/51/86/11/569518611.db2.gz MBIOVECIVXKYJV-HSJXSQSUSA-N 0 0 427.530 4.563 50 10 IJCARN CCN(CC)c1ccc(CN(C)C(=O)CCn2c(-c3ccc(C)cc3)n[nH]c2=S)cc1 ZINC000009932528 569573655 /nfs/dbraw/zinc/57/36/55/569573655.db2.gz TVLIAODGQJZZIU-UHFFFAOYSA-N 0 0 437.613 4.811 50 10 IJCARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)/C=C/c1ccc(OCc2ccccc2)cc1 ZINC000009477921 132232124 /nfs/dbraw/zinc/23/21/24/132232124.db2.gz MZQJYNNNAMXPEA-LFIBNONCSA-N 0 0 442.559 4.774 50 10 IJCARN COc1ccc(-c2cc(=O)oc3c(C)c4c(cc23)CN(c2ccc3c(c2)OCO3)CO4)cc1 ZINC000002158974 132248284 /nfs/dbraw/zinc/24/82/84/132248284.db2.gz ZTIWVRLUBMDQQY-UHFFFAOYSA-N 0 0 443.455 4.862 50 10 biogenic IJCARN COc1ccc(Nc2cc(N3CCC(=O)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000002457252 132254546 /nfs/dbraw/zinc/25/45/46/132254546.db2.gz LJZZJMKSFKVVJD-UHFFFAOYSA-N 0 0 439.471 4.961 50 10 IJCARN COc1ccc(N2CCN(C(=O)c3ccc(COc4ccc5c(c4)CCC5)cc3)CC2)cc1 ZINC000009557753 132321330 /nfs/dbraw/zinc/32/13/30/132321330.db2.gz AXWAUAWMBMNANS-UHFFFAOYSA-N 0 0 442.559 4.725 50 10 IJCARN CN(Cc1ccc(N2CCCCC2)cc1)C(=O)Cn1c2ccccc2nc1-c1cscn1 ZINC000009731396 132327971 /nfs/dbraw/zinc/32/79/71/132327971.db2.gz PNQAMZNYBJYAAY-UHFFFAOYSA-N 0 0 445.592 4.809 50 10 IJCARN CC(=O)[C@@H]1[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3cc(F)ccc3N21 ZINC000035843187 518210811 /nfs/dbraw/zinc/21/08/11/518210811.db2.gz BEXVXZJFNJFRKD-DSNGMDLFSA-N 0 0 437.470 4.848 50 10 IJCARN CN(C)c1ccc(CNC(=O)c2cccc(NC(=O)c3nsc4ccccc43)c2)cc1 ZINC000035447613 522206201 /nfs/dbraw/zinc/20/62/01/522206201.db2.gz ICYHJZRINDQAJG-UHFFFAOYSA-N 0 0 430.533 4.545 50 10 IJCARN CCc1ccc(Nc2nc(C(=O)NCc3ccc(N(C)C)cc3)nc3ccccc32)cc1 ZINC000035430091 523996600 /nfs/dbraw/zinc/99/66/00/523996600.db2.gz DTNJHFFJHNRHGC-UHFFFAOYSA-N 0 0 425.536 4.932 50 10 IJCARN Cc1ccc(C)n1-c1ccc(Cl)c(C(=O)NC[C@@H](c2cccs2)N2CCOCC2)c1 ZINC000012528338 524220041 /nfs/dbraw/zinc/22/00/41/524220041.db2.gz DCHJMGYBWWHWAP-NRFANRHFSA-N 0 0 444.000 4.612 50 10 IJCARN COc1ccc(N2CCCn3c(nc4ccccc43)C2)cc1NC(=O)c1cccc(F)c1 ZINC000020718925 524406025 /nfs/dbraw/zinc/40/60/25/524406025.db2.gz ZDYJSZVFGLZKJE-UHFFFAOYSA-N 0 0 430.483 4.847 50 10 IJCARN COc1ccc(N2CCCn3c(nc4ccccc43)C2)cc1NC(=O)c1ccccc1OC ZINC000020737085 524406259 /nfs/dbraw/zinc/40/62/59/524406259.db2.gz OORQGCFXIHHBFT-UHFFFAOYSA-N 0 0 442.519 4.716 50 10 IJCARN Cc1cc(/C=C/C(=O)N2CCC[C@H](c3nnc4n3CCCCC4)C2)c(C)n1-c1ccccc1 ZINC000012637400 526080364 /nfs/dbraw/zinc/08/03/64/526080364.db2.gz LGSNOLPWJZCZNC-NSFRLNINSA-N 0 0 443.595 4.831 50 10 IJCARN CCN1C(=O)/C(=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)c2ccccc21 ZINC000001091722 555627262 /nfs/dbraw/zinc/62/72/62/555627262.db2.gz QHVJTZTZULAXNM-NXVVXOECSA-N 0 0 445.363 4.592 50 10 IJCARN CCOc1ccc(/C=C2/SC(N3CCN(c4ccc(Cl)cc4)CC3)=NC2=O)cc1 ZINC000001179791 555671199 /nfs/dbraw/zinc/67/11/99/555671199.db2.gz MUNRUIAZQXCXFX-HMMYKYKNSA-N 0 0 427.957 4.531 50 10 IJCARN Cc1c(N2C(=O)/C(=C/c3ccccc3Cl)SC2=S)c(=O)n(-c2ccccc2)n1C ZINC000001202883 555679420 /nfs/dbraw/zinc/67/94/20/555679420.db2.gz WMRYPEWMRIJRJR-ATVHPVEESA-N 0 0 441.965 4.544 50 10 IJCARN O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1nc2ccccc2s1 ZINC000001798901 555716642 /nfs/dbraw/zinc/71/66/42/555716642.db2.gz OCCZOTMJPWJRMV-UVTDQMKNSA-N 0 0 431.589 4.588 50 10 IJCARN CN(C)c1ccc(/C=C2/SC(=O)N(CNc3ccc(Br)cc3)C2=O)cc1 ZINC000003067961 555884453 /nfs/dbraw/zinc/88/44/53/555884453.db2.gz LKPYMIVNGOGLRX-GZTJUZNOSA-N 0 0 432.343 4.621 50 10 IJCARN O=C1c2ccccc2C(=O)c2c(Nc3cccc4c3C(=O)c3ccccc3C4=O)cccc21 ZINC000003873988 555949803 /nfs/dbraw/zinc/94/98/03/555949803.db2.gz WITKIIIPSSFHST-UHFFFAOYSA-N 0 0 429.431 4.981 50 10 IJCARN Cc1ccccc1OCCCn1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)c2ccccc21 ZINC000004633905 556004657 /nfs/dbraw/zinc/00/46/57/556004657.db2.gz YELARKSWNLANPI-GNMKNICSSA-N 0 0 443.532 4.668 50 10 IJCARN CCCCN1C(=O)C(=CNc2ccc(Cl)cc2C)C(=O)N(CCc2ccccc2)C1=O ZINC000008431288 556170867 /nfs/dbraw/zinc/17/08/67/556170867.db2.gz DPADGJBIBBUFMJ-CAPFRKAQSA-N 0 0 439.943 4.778 50 10 IJCARN COc1ccc(Cl)cc1-n1c(C)cc(/C=C2\C(=N)N3C(C)=CSC3=NC2=O)c1C ZINC000008450658 556181667 /nfs/dbraw/zinc/18/16/67/556181667.db2.gz RCSCLPIKQQUGLF-FQYHFWRWSA-N 0 0 426.929 4.923 50 10 IJCARN COc1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)cc1 ZINC000008713998 556201434 /nfs/dbraw/zinc/20/14/34/556201434.db2.gz YEXLXHBFFKLAFM-ATVHPVEESA-N 0 0 432.954 4.579 50 10 IJCARN COC(=O)c1cccc(N2C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)C=C2c2ccccc2)c1 ZINC000008872217 556230052 /nfs/dbraw/zinc/23/00/52/556230052.db2.gz CEDILOLVJVLNQV-XSFVSMFZSA-N 0 0 426.428 4.853 50 10 IJCARN Cc1csc(NC(=O)CCCCCN2C(=O)/C(=C\c3cccs3)SC2=S)n1 ZINC000009472089 556293605 /nfs/dbraw/zinc/29/36/05/556293605.db2.gz VZSQMHKFKGQYIF-GXDHUFHOSA-N 0 0 437.637 4.913 50 10 IJCARN CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000013880071 556325355 /nfs/dbraw/zinc/32/53/55/556325355.db2.gz VVHDVITVYMCUDV-XQNSMLJCSA-N 0 0 432.501 4.569 50 10 IJCARN COc1cc(N2CCCC2)c(OC)cc1/C=C1\SC(=O)N(Cc2ccc(F)cc2)C1=O ZINC000013881409 556326255 /nfs/dbraw/zinc/32/62/55/556326255.db2.gz NNZJRKHOAGUTMT-MTJSOVHGSA-N 0 0 442.512 4.680 50 10 IJCARN N=C1/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)C(=O)N=C2SC(C(F)(F)F)=NN21 ZINC000013899253 556330791 /nfs/dbraw/zinc/33/07/91/556330791.db2.gz IWMRMLXJVLOWHK-MCCVNUIVSA-N 0 0 448.401 4.586 50 10 IJCARN Cc1cc(/C=C2\NC(=O)N(Cc3cccc(C)c3)C2=O)c(C)n1-c1ccc(N(C)C)cc1 ZINC000014009956 556354387 /nfs/dbraw/zinc/35/43/87/556354387.db2.gz PYBJABUJNLOTBI-IWIPYMOSSA-N 0 0 428.536 4.561 50 10 IJCARN COc1cccc(-c2nc(-c3cc(C)n(-c4ccc(S(N)(=O)=O)cc4)c3C)cs2)c1 ZINC000013041142 556447181 /nfs/dbraw/zinc/44/71/81/556447181.db2.gz JHYOGGGGENPULU-UHFFFAOYSA-N 0 0 439.562 4.541 50 10 IJCARN Cc1cc2oc(C(=O)N(Cc3ccc(N(C)C)cc3)c3ccccn3)cc(=O)c2cc1C ZINC000028288242 556448186 /nfs/dbraw/zinc/44/81/86/556448186.db2.gz MPCDIUMOHAQRGG-UHFFFAOYSA-N 0 0 427.504 4.718 50 10 IJCARN CCOc1cc2c3c(c1)C(C)=CC(C)(C)N3C(=O)/C2=C1/C(C)=NN(c2ccccc2)C1=O ZINC000030783297 556505716 /nfs/dbraw/zinc/50/57/16/556505716.db2.gz GFPXTOXMHUFEMX-DQRAZIAOSA-N 0 0 427.504 4.804 50 10 IJCARN COc1ccc([C@]2(c3ccc(O)cc3O)C[C@H](c3ccccc3Cl)NC(=S)N2)cc1 ZINC000013523690 556512477 /nfs/dbraw/zinc/51/24/77/556512477.db2.gz GTVDAFCDCDJCTF-OFNKIYASSA-N 0 0 440.952 4.613 50 10 IJCARN CC(=O)[C@@H]1[C@H](c2ccccc2F)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N21 ZINC000015997132 556572047 /nfs/dbraw/zinc/57/20/47/556572047.db2.gz RMKZDYUYSXRWBX-CCDWMCETSA-N 0 0 437.470 4.848 50 10 IJCARN Cc1cccc(C)c1-n1cccc1/C=C1\C(=N)N2N=C(Cc3ccccc3)SC2=NC1=O ZINC000032964433 556587092 /nfs/dbraw/zinc/58/70/92/556587092.db2.gz VJTPWDVPNXPLNP-SUYASHRRSA-N 0 0 439.544 4.956 50 10 IJCARN COc1cc(/C=C2\SC(=S)N(c3cccc(F)c3)C2=O)cc(Br)c1O ZINC000016194988 556589822 /nfs/dbraw/zinc/58/98/22/556589822.db2.gz DHRLIFVOLKRCEF-AUWJEWJLSA-N 0 0 440.315 4.708 50 10 IJCARN O=C1/C(=C/c2ccccc2I)SC(=S)N1C1CCCCC1 ZINC000016266817 556595608 /nfs/dbraw/zinc/59/56/08/556595608.db2.gz KOTDLKCZDLCHND-UVTDQMKNSA-N 0 0 429.348 4.825 50 10 IJCARN CN(C)c1ccc(CNC(=O)c2ccc3c(c2)NC(=O)/C(=C/c2cccc(Cl)c2)O3)cc1 ZINC000032984021 556603203 /nfs/dbraw/zinc/60/32/03/556603203.db2.gz OXJIFNBQJPQUCA-QRVIBDJDSA-N 0 0 447.922 4.708 50 10 IJCARN Cc1cc(N2C(=S)NC(C)(C)C[C@]2(C)c2ccc(O)cc2O)ccc1Br ZINC000016667661 556621509 /nfs/dbraw/zinc/62/15/09/556621509.db2.gz NQSSGIRYLZCZDC-HXUWFJFHSA-N 0 0 435.387 4.947 50 10 IJCARN CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(Cl)cc3)C2=O)cc1 ZINC000016851983 556647522 /nfs/dbraw/zinc/64/75/22/556647522.db2.gz AFJBDNLDXMXUPT-AQTBWJFISA-N 0 0 446.981 4.969 50 10 IJCARN COc1ccc(O)c(CN2CCCC[C@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)c1 ZINC000019229203 556718235 /nfs/dbraw/zinc/71/82/35/556718235.db2.gz NGDQYYIGVCUDOO-QFIPXVFZSA-N 0 0 433.508 4.581 50 10 IJCARN Cc1cc(/C=C2/C(=N)N3N=C(c4cccs4)SC3=NC2=O)c(C)n1-c1ccccc1F ZINC000080348155 556739022 /nfs/dbraw/zinc/73/90/22/556739022.db2.gz NNBLCZIZDVAPTI-WMEYRTBOSA-N 0 0 449.536 4.962 50 10 IJCARN COc1ccc(/C=C2\C(=N)N3C(c4ccccc4)=CSC3=NC2=O)cc1Br ZINC000004645967 556841711 /nfs/dbraw/zinc/84/17/11/556841711.db2.gz ZQRUJQJPZTVFAU-CLGIPHTBSA-N 0 0 440.322 4.762 50 10 IJCARN O=C1N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)S/C1=C\c1ccco1 ZINC000020057556 556975046 /nfs/dbraw/zinc/97/50/46/556975046.db2.gz WXGULRCQGBOTRD-PYCFMQQDSA-N 0 0 429.545 4.657 50 10 IJCARN N=C1/C(=C\c2ccc(-c3ccccc3Cl)o2)C(=O)N=C2SC(N3CCCCC3)=NN21 ZINC000020356429 557010464 /nfs/dbraw/zinc/01/04/64/557010464.db2.gz ATWVDUBBLLULSU-YYGVEZLMSA-N 0 0 439.928 4.663 50 10 IJCARN CC(C)c1ccc(N2C=C(C(=O)N3CCCC3)S(=O)(=O)c3ccc(Cl)cc32)cc1 ZINC000049003844 557091928 /nfs/dbraw/zinc/09/19/28/557091928.db2.gz NBVFZNQDAAAGTP-UHFFFAOYSA-N 0 0 430.957 4.853 50 10 IJCARN COc1ccc(N2CCN(c3ncccc3-c3nc(-c4ccc(Cl)cc4)no3)CC2)cc1 ZINC000033317796 557099217 /nfs/dbraw/zinc/09/92/17/557099217.db2.gz ZYBPODVLURNDDT-UHFFFAOYSA-N 0 0 447.926 4.787 50 10 IJCARN CCN(CC)c1ccc([C@@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2ccccc2)cc1 ZINC000018143978 557243252 /nfs/dbraw/zinc/24/32/52/557243252.db2.gz FFNZMDGAQTWRCW-SDHSZQHLSA-N 0 0 441.531 4.584 50 10 IJCARN CCOc1cc(/C=C2\C=C(c3ccc(Br)cc3)OC2=O)ccc1OC(C)=O ZINC000013389573 557309764 /nfs/dbraw/zinc/30/97/64/557309764.db2.gz GJLVKXMZIAQXSP-MHWRWJLKSA-N 0 0 429.266 4.754 50 10 IJCARN O=C1C(=CNCc2ccc(F)cc2)C(c2ccccc2)=NN1c1nc2ccccc2s1 ZINC000102793495 557388468 /nfs/dbraw/zinc/38/84/68/557388468.db2.gz RCSUAGJPKJQJLP-CYVLTUHYSA-N 0 0 428.492 4.860 50 10 IJCARN O=C(/C=C\c1ccc(Br)cc1)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000033456132 557399296 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COc1ccc(NC(C)=O)cc1NC(=O)CNc1cc2oc3ccccc3c2cc1OC ZINC000010185982 569578302 /nfs/dbraw/zinc/57/83/02/569578302.db2.gz XUMQVVCUTGPYGL-UHFFFAOYSA-N 0 0 433.464 4.612 50 10 IJCARN COc1ccc(/C=C2\SC(=S)N(CNc3ccc(Br)cc3)C2=O)cc1 ZINC000033908999 569584995 /nfs/dbraw/zinc/58/49/95/569584995.db2.gz IQGYIWWBENXKGC-YBEGLDIGSA-N 0 0 435.368 4.729 50 10 IJCARN COc1ccc(/C=C2/SC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)=NC2=O)cc1 ZINC000009193116 132308276 /nfs/dbraw/zinc/30/82/76/132308276.db2.gz OSPDRSJTQQXORS-CPNJWEJPSA-N 0 0 447.482 4.507 50 10 IJCARN CC1=CC2=NC(=O)/C(=C\c3ccc(OCCCOc4ccc(C)cc4C)cc3)C(=N)N2O1 ZINC000020236431 520854589 /nfs/dbraw/zinc/85/45/89/520854589.db2.gz LWKYNGHPVNJQAC-POLMPROESA-N 0 0 431.492 4.602 50 10 IJCARN CCOc1ccccc1/C=C1/SC(N2CCN(c3ccc(Cl)cc3)CC2)=NC1=O ZINC000001071432 521448793 /nfs/dbraw/zinc/44/87/93/521448793.db2.gz SCYBGBOTJVCPCL-HMMYKYKNSA-N 0 0 427.957 4.531 50 10 IJCARN Cc1cc(C(=O)[C@@H](C)Oc2cccnc2[N+](=O)[O-])c(C)n1-c1ccc(OC(F)F)cc1 ZINC000020991066 524199377 /nfs/dbraw/zinc/19/93/77/524199377.db2.gz JURMHHCYISQACJ-CQSZACIVSA-N 0 0 431.395 4.649 50 10 IJCARN COc1ccc(N2CCN(C(=O)c3sc4nc(C)cc(C)c4c3-n3cccc3)CC2)cc1 ZINC000020465920 524420344 /nfs/dbraw/zinc/42/03/44/524420344.db2.gz YIHCXBCJNMABRK-UHFFFAOYSA-N 0 0 446.576 4.675 50 10 IJCARN COc1ccc(N2CCN(C(=O)c3oc4ccccc4c3NC(=O)C3CCCC3)CC2)cc1 ZINC000015727898 524421465 /nfs/dbraw/zinc/42/14/65/524421465.db2.gz PHVULZQZCGLXOW-UHFFFAOYSA-N 0 0 447.535 4.533 50 10 IJCARN COc1ccc(N2CCN([C@H](c3nnc(-c4ccccc4)o3)c3ccccc3F)CC2)cc1 ZINC000020988756 524435267 /nfs/dbraw/zinc/43/52/67/524435267.db2.gz BFUXYJLLQWSFQY-DEOSSOPVSA-N 0 0 444.510 4.796 50 10 IJCARN Cc1cc(/C=C2\C(=O)N(C)C(=S)N(c3ccc(C)cc3)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000000680420 526091220 /nfs/dbraw/zinc/09/12/20/526091220.db2.gz YDIPJBUMPFJTDE-HZHRSRAPSA-N 0 0 443.572 4.884 50 10 IJCARN Oc1c([C@@H](c2ccc(Br)cc2)N2CCOCC2)cc(Cl)c2cccnc12 ZINC000021548850 526331676 /nfs/dbraw/zinc/33/16/76/526331676.db2.gz UNIDOKQXLLJDIE-LJQANCHMSA-N 0 0 433.733 4.778 50 10 IJCARN O=C(CCCN1C(=O)/C(=C\c2ccccc2)SC1=S)NC12CC3CC(CC(C3)C1)C2 ZINC000012559021 526431955 /nfs/dbraw/zinc/43/19/55/526431955.db2.gz MXGAEIIUYCXEAO-UDWIEESQSA-N 0 0 440.634 4.753 50 10 IJCARN CSc1nnc2c(n1)OC(c1c(C)nn(-c3ccccc3)c1Cl)=Nc1ccccc1-2 ZINC000001007373 555601074 /nfs/dbraw/zinc/60/10/74/555601074.db2.gz JXZYEIDIYPWJDT-UHFFFAOYSA-N 0 0 434.912 4.879 50 10 IJCARN COc1cc(C=C2SC(Nc3ccc(C)c(Cl)c3)=NC2=O)c([N+](=O)[O-])cc1OC ZINC000001082773 555626266 /nfs/dbraw/zinc/62/62/66/555626266.db2.gz GJZHVYXXDYXZKP-IDUWFGFVSA-N 0 0 433.873 4.656 50 10 IJCARN Cc1ccc(N2C(=O)/C(=C3/C(=O)Nc4ccc(Br)cc43)SC2=S)cc1C ZINC000001811594 555718168 /nfs/dbraw/zinc/71/81/68/555718168.db2.gz DCVKRSLTTUOGFO-NXVVXOECSA-N 0 0 445.363 4.794 50 10 IJCARN COc1cccc(C=C2SC(=S)NC2=O)c1OCCCOc1cccc(C)c1C ZINC000002874015 555851145 /nfs/dbraw/zinc/85/11/45/555851145.db2.gz SAGJMVLKVRYJIX-CPNJWEJPSA-N 0 0 429.563 4.649 50 10 IJCARN CCN1C(=O)/C(=C\c2ccccc2OCCCOc2ccccc2OC)SC1=S ZINC000006470661 556090336 /nfs/dbraw/zinc/09/03/36/556090336.db2.gz JKRRILVIYWCISF-HMMYKYKNSA-N 0 0 429.563 4.764 50 10 IJCARN CCN1C(=O)/C(=C\c2cccc(OCCCOc3ccc(OC)cc3)c2)SC1=S ZINC000006470610 556090359 /nfs/dbraw/zinc/09/03/59/556090359.db2.gz CTMIJTRXRUZBQT-HMMYKYKNSA-N 0 0 429.563 4.764 50 10 IJCARN CCCCN1C(=O)/C(=C\C=C2/Sc3ccc(Cl)cc3N2CCO)SC1=S ZINC000008425099 556168281 /nfs/dbraw/zinc/16/82/81/556168281.db2.gz GXJGDBUMSLUWNF-DHCAGBJJSA-N 0 0 427.016 4.630 50 10 IJCARN Cc1ccccc1OCCOc1cccc(/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)c1 ZINC000008453026 556183710 /nfs/dbraw/zinc/18/37/10/556183710.db2.gz DVNQUBOGEXFGFG-VHARHKTESA-N 0 0 448.548 4.728 50 10 IJCARN CCn1c(/C=C/c2c[nH]c3ccccc23)nc2ccc(I)cc2c1=O ZINC000009334454 556283052 /nfs/dbraw/zinc/28/30/52/556283052.db2.gz DXZSOYJAFCJHBL-JXMROGBWSA-N 0 0 441.272 4.673 50 10 IJCARN Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cc(Cl)ccc3O)C2=O)cc1 ZINC000013799177 556309716 /nfs/dbraw/zinc/30/97/16/556309716.db2.gz XMJBBPPNNMAAPA-WQRHYEAKSA-N 0 0 446.981 4.974 50 10 IJCARN CCOc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(Cl)c1OCc1ccc(C)cc1 ZINC000013941862 556338999 /nfs/dbraw/zinc/33/89/99/556338999.db2.gz KRPRMXMMTKUTDS-ODLFYWEKSA-N 0 0 444.940 4.733 50 10 IJCARN CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000013016216 556438079 /nfs/dbraw/zinc/43/80/79/556438079.db2.gz ZXICIMVIHFDEKO-JWGURIENSA-N 0 0 432.501 4.569 50 10 IJCARN O=C1/C(=C\c2ccc(N3CCOCC3)o2)SC(=S)N1c1cccc(C(F)(F)F)c1 ZINC000015009145 556482966 /nfs/dbraw/zinc/48/29/66/556482966.db2.gz LEBWAXCZUMAGOQ-RVDMUPIBSA-N 0 0 440.468 4.541 50 10 IJCARN Cc1ccc(C)n1N1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S ZINC000013546242 556513904 /nfs/dbraw/zinc/51/39/04/556513904.db2.gz KDGSKAJKUHNKGL-WOJGMQOQSA-N 0 0 425.491 4.811 50 10 IJCARN CCN(CC)c1ccc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c(OC)c1 ZINC000013546510 556513923 /nfs/dbraw/zinc/51/39/23/556513923.db2.gz VCMXSDXEKZCKMM-NDENLUEZSA-N 0 0 441.509 4.686 50 10 IJCARN COc1ccc(/C=C2\SC(=S)N(c3cccc(Br)c3)C2=O)c(OC)c1 ZINC000013598899 556532695 /nfs/dbraw/zinc/53/26/95/556532695.db2.gz VNPOERIQZPYNCZ-PXNMLYILSA-N 0 0 436.352 4.872 50 10 IJCARN CCOC(=O)c1c2c(sc1-n1c(C)cc(C=C3SC(=S)NC3=O)c1C)CCCC2 ZINC000015686391 556543392 /nfs/dbraw/zinc/54/33/92/556543392.db2.gz RSLLSIIKDVVSHF-YBEGLDIGSA-N 0 0 446.619 4.700 50 10 IJCARN CCN(CC)c1ccc(CN(C(=O)c2cc3ccccc3oc2=O)c2ccccn2)cc1 ZINC000015860702 556558650 /nfs/dbraw/zinc/55/86/50/556558650.db2.gz XIODSQXVNNWSHW-UHFFFAOYSA-N 0 0 427.504 4.881 50 10 IJCARN CCCCCC1=NN2C(=NC(=O)/C(=C/c3cccn3-c3cccc([N+](=O)[O-])c3)C2=N)S1 ZINC000032964219 556586802 /nfs/dbraw/zinc/58/68/02/556586802.db2.gz BZBHBKMQQPMPKJ-DTRPCSQLSA-N 0 0 436.497 4.585 50 10 IJCARN CC(=C\c1ccccc1)/C=C1\SC(=S)N(CCCC(=O)Nc2ccc(O)cc2)C1=O ZINC000016661210 556621250 /nfs/dbraw/zinc/62/12/50/556621250.db2.gz KVRAWKTVWVOQJW-GEZYKDBCSA-N 0 0 438.574 4.959 50 10 IJCARN CC1=NN(c2ccc(C)cc2)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2ccccc2)cc1 ZINC000016671960 556621922 /nfs/dbraw/zinc/62/19/22/556621922.db2.gz CGHOWXZPGKBUGQ-KQWNVCNZSA-N 0 0 446.532 4.514 50 10 IJCARN COCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S ZINC000016741219 556634888 /nfs/dbraw/zinc/63/48/88/556634888.db2.gz RXDQONNSNQGTEG-AQTBWJFISA-N 0 0 441.603 4.839 50 10 IJCARN Cc1cc(C(=O)CSc2nnc(N3CCCC3)n2C2CC2)c(C)n1-c1ccccc1F ZINC000011274698 557033132 /nfs/dbraw/zinc/03/31/32/557033132.db2.gz RXCVEXOCLVODIJ-UHFFFAOYSA-N 0 0 439.560 4.735 50 10 IJCARN COc1ccc(N2CCN([C@@H](c3cccs3)[C@H](C)NC(=O)C3CCCCC3)CC2)cc1 ZINC000023181599 557045344 /nfs/dbraw/zinc/04/53/44/557045344.db2.gz IJNUJIFILVROLX-YADARESESA-N 0 0 441.641 4.705 50 10 IJCARN CCOc1ccc(CN(Cc2cc(=O)n3ccccc3n2)c2ccc(OC)c(Cl)c2)cc1 ZINC000023015500 557057820 /nfs/dbraw/zinc/05/78/20/557057820.db2.gz MAPRWWLAXYDAKA-UHFFFAOYSA-N 0 0 449.938 4.962 50 10 IJCARN COc1ccc(-n2c(C)cc(/C=C3\C(=N)N4C(C)=CSC4=NC3=O)c2C)cc1Cl ZINC000049593216 557114833 /nfs/dbraw/zinc/11/48/33/557114833.db2.gz DHQNWBXXLQVYDG-FQYHFWRWSA-N 0 0 426.929 4.923 50 10 IJCARN C[C@H]1Cc2ccccc2N1C(=O)CSc1ncc(-c2ccccc2)n1C[C@@H]1CCCO1 ZINC000011607289 557208075 /nfs/dbraw/zinc/20/80/75/557208075.db2.gz BDVRBGFOLWQHCC-RXVVDRJESA-N 0 0 433.577 4.799 50 10 IJCARN C[C@@H]1Cc2ccccc2N1C(=O)CSc1ncc(-c2ccccc2)n1C[C@H]1CCCO1 ZINC000011607296 557208118 /nfs/dbraw/zinc/20/81/18/557208118.db2.gz BDVRBGFOLWQHCC-WIYYLYMNSA-N 0 0 433.577 4.799 50 10 IJCARN Cc1ccc(C(=O)Oc2ccc(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)cc2)cc1 ZINC000027015634 557253649 /nfs/dbraw/zinc/25/36/49/557253649.db2.gz JOVJOWDWMWLXID-KYYPIKSYSA-N 0 0 439.558 4.594 50 10 IJCARN O=C(Nc1cccc(OCc2ccccn2)c1)N(Cc1ccccc1O)C[C@H]1CCCO1 ZINC000072270535 557262539 /nfs/dbraw/zinc/26/25/39/557262539.db2.gz PPOHDVDNKZUZFV-HSZRJFAPSA-N 0 0 433.508 4.579 50 10 IJCARN O=C(Nc1cccc2c1C(=O)c1ccccc1C2=O)c1cccc2c1C(=O)c1ccccc1-2 ZINC000027496395 557262866 /nfs/dbraw/zinc/26/28/66/557262866.db2.gz UUHKEGIGDGEZPH-UHFFFAOYSA-N 0 0 429.431 4.926 50 10 IJCARN COc1cccc(C(=O)Oc2ccc(/C=C3\C(C)=NN(c4ccccc4)C3=O)cc2OC)c1 ZINC000101637198 557291859 /nfs/dbraw/zinc/29/18/59/557291859.db2.gz PPFWKASQLZTQHA-HYARGMPZSA-N 0 0 442.471 4.729 50 10 IJCARN COC(=O)N1[C@H](c2ccccc2)N(c2ccc(OC)cc2)[C@H](c2ccccc2)N1C(=O)OC ZINC000033547776 557409897 /nfs/dbraw/zinc/40/98/97/557409897.db2.gz GSMHXXPGJJNLAX-ZRZAMGCNSA-N 0 0 447.491 4.965 50 10 IJCARN CCN(CC)c1ccc(/C=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)c(O)c1 ZINC000001167628 568664908 /nfs/dbraw/zinc/66/49/08/568664908.db2.gz PVPUHJADUOWRBY-NDENLUEZSA-N 0 0 428.579 4.648 50 10 IJCARN O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)NC12CC3CC(CC(C3)C1)C2 ZINC000011667037 568892265 /nfs/dbraw/zinc/89/22/65/568892265.db2.gz MXGAEIIUYCXEAO-NDENLUEZSA-N 0 0 440.634 4.753 50 10 IJCARN Cc1cc(/C=C2\C(=N)N3N=C(c4ccccc4)SC3=NC2=O)c(C)n1-c1ccccc1 ZINC000006429508 568897779 /nfs/dbraw/zinc/89/77/79/568897779.db2.gz QSBMXGSNTSEFCU-BJRGRWSZSA-N 0 0 425.517 4.762 50 10 IJCARN O=C(c1cccc2c1N[C@H](c1ccc(Br)cc1)[C@@H]1CC=C[C@H]21)N1CCOCC1 ZINC000001209753 568924740 /nfs/dbraw/zinc/92/47/40/568924740.db2.gz PQWMZFKKGXLRIV-WAOWUJCRSA-N 0 0 439.353 4.748 50 10 biogenic IJCARN CCOC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(OC(C)=O)cc1OC(C)=O)N2 ZINC000169689925 569000631 /nfs/dbraw/zinc/00/06/31/569000631.db2.gz RGBNOSSQZDJADT-IMWIBFENSA-N 0 0 435.476 4.540 50 10 IJCARN Cc1cc2c(N)c(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)sc2nc1-c1ccccc1 ZINC000013575479 569155873 /nfs/dbraw/zinc/15/58/73/569155873.db2.gz FHIXAOSUGMOOHR-UHFFFAOYSA-N 0 0 447.472 4.802 50 10 IJCARN O=C1/C(=C/c2ccc(I)cc2)SC(=S)N1c1cccc(F)c1 ZINC000027499956 569216495 /nfs/dbraw/zinc/21/64/95/569216495.db2.gz BIUWHOJFRWVYOD-ZSOIEALJSA-N 0 0 441.290 4.836 50 10 IJCARN CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2OCCOc2cccc(C)c2)SC1=S ZINC000027531660 569266228 /nfs/dbraw/zinc/26/62/28/569266228.db2.gz NZKYICGJXODBOW-CPNJWEJPSA-N 0 0 444.534 4.582 50 10 IJCARN Cc1cccc(-c2nc3ccccc3c(=O)n2NCc2cc(Br)ccc2O)c1 ZINC000027532263 569266547 /nfs/dbraw/zinc/26/65/47/569266547.db2.gz KEXWQVJZRBSKGB-UHFFFAOYSA-N 0 0 436.309 4.584 50 10 IJCARN CCC1=NN2C(=NC(=O)/C(=C/c3cccc(OCCOc4ccc(C)cc4C)c3)C2=N)S1 ZINC000027549522 569271834 /nfs/dbraw/zinc/27/18/34/569271834.db2.gz AVZUCKPMSQGREK-NLEVOZIKSA-N 0 0 448.548 4.790 50 10 IJCARN Cc1cccc(C)c1OCCCOc1ccc(/C=C2/C(=N)N3C=CSC3=NC2=O)cc1 ZINC000027572530 569273654 /nfs/dbraw/zinc/27/36/54/569273654.db2.gz JNHHXNWXNGVUMG-JRCZNVDKSA-N 0 0 433.533 4.928 50 10 IJCARN COc1ccc2[nH]cc(C3=CCN(c4ccc5nnc(-c6ccccc6F)n5n4)CC3)c2c1 ZINC000078876572 569319783 /nfs/dbraw/zinc/31/97/83/569319783.db2.gz SZZIFXYARZKBDR-UHFFFAOYSA-N 0 0 440.482 4.714 50 10 IJCARN COc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4cc(OC)ccc4O)=NN32)c(OC)c1 ZINC000020071257 569333717 /nfs/dbraw/zinc/33/37/17/569333717.db2.gz MMSMGEBPDAHJHK-OFVILXPXSA-N 0 0 432.476 4.660 50 10 IJCARN N=C1/C(=C\c2ccc(SCc3ccccc3)o2)C(=O)N=C2SC(c3ccco3)=NN21 ZINC000020324614 569360369 /nfs/dbraw/zinc/36/03/69/569360369.db2.gz VJZKMBBUTDJLSR-AZAZKDLZSA-N 0 0 434.502 4.832 50 10 IJCARN COc1ccc(C(=O)N2CCn3cccc3[C@@H]2c2ccc(N(C)C)cc2)cc1C(F)(F)F ZINC000096203753 569386347 /nfs/dbraw/zinc/38/63/47/569386347.db2.gz RHNWDHSUYCHNQD-QFIPXVFZSA-N 0 0 443.469 4.827 50 10 IJCARN Cc1cc(C(=O)COC(=O)c2cccc(N(C)C)c2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000003291678 569444448 /nfs/dbraw/zinc/44/44/48/569444448.db2.gz TUEAEIDRQQYKPK-UHFFFAOYSA-N 0 0 442.462 4.801 50 10 IJCARN O=C1NC(=S)S/C1=C/c1cccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 ZINC000004106729 569459038 /nfs/dbraw/zinc/45/90/38/569459038.db2.gz OPYQBYGZNMVQLE-AUWJEWJLSA-N 0 0 426.397 4.895 50 10 IJCARN O=C1NN(c2ccccc2)C(=O)/C1=C/c1cn(CCCOc2ccccc2)c2ccccc12 ZINC000008450624 569464881 /nfs/dbraw/zinc/46/48/81/569464881.db2.gz KLYZHBMMEDAERO-HKOYGPOVSA-N 0 0 437.499 4.572 50 10 IJCARN Cc1ccccc1N1C(=O)/C(=C2\SC(=S)N(c3ccccc3C)C2=O)SC1=S ZINC000008828438 569477814 /nfs/dbraw/zinc/47/78/14/569477814.db2.gz VAPYMIFDHSSPML-FOCLMDBBSA-N 0 0 442.612 4.945 50 10 IJCARN COc1c(Cl)cc(C(=O)N(Cc2ccc(N(C)C)cc2)C[C@@H]2CCCO2)cc1Cl ZINC000008846022 569478985 /nfs/dbraw/zinc/47/89/85/569478985.db2.gz RCFWIIHEYWDHBO-SFHVURJKSA-N 0 0 437.367 4.889 50 10 IJCARN CCOC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=O)/C1=C\c1ccc(Br)cc1 ZINC000008872509 569480923 /nfs/dbraw/zinc/48/09/23/569480923.db2.gz IHHGQOUISHSSAZ-UYRXBGFRSA-N 0 0 442.309 4.725 50 10 IJCARN CCN(CC)c1ccc(CNc2nc(-c3cccnc3)nn2C(=O)c2ccccc2F)cc1 ZINC000009288911 569519478 /nfs/dbraw/zinc/51/94/78/569519478.db2.gz RAGVMWRZBORNRY-UHFFFAOYSA-N 0 0 444.514 4.626 50 10 IJCARN CCc1ccccc1-n1c(C)cc(/C=C2\C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)c1C ZINC000009309787 569521637 /nfs/dbraw/zinc/52/16/37/569521637.db2.gz LUSDRCFESDEHBS-OPXNYNHSSA-N 0 0 445.470 4.838 50 10 IJCARN COC(=O)c1ccc(-c2ccc(/C=C3/SC(=S)N(n4c(C)ccc4C)C3=O)o2)cc1 ZINC000009310381 569521689 /nfs/dbraw/zinc/52/16/89/569521689.db2.gz IYGXMVSZNFLQBA-XDHOZWIPSA-N 0 0 438.530 4.689 50 10 IJCARN CCCCCCN1C(=O)/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C(=O)NC1=S ZINC000009334998 569523276 /nfs/dbraw/zinc/52/32/76/569523276.db2.gz HNKATMCHKXLPKE-JWGURIENSA-N 0 0 445.588 4.897 50 10 IJCARN Cc1cc(C(=O)CSc2nnc([C@H]3COc4ccccc4O3)o2)c(C)n1-c1ccccc1 ZINC000009836087 569570757 /nfs/dbraw/zinc/57/07/57/569570757.db2.gz LZXWLZAWSROZJH-JOCHJYFZSA-N 0 0 447.516 4.965 50 10 IJCARN CC(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@@H]1CC(c3cc(Cl)ccc3O)=NN12 ZINC000010214113 569579095 /nfs/dbraw/zinc/57/90/95/569579095.db2.gz KAQWUMLTSKRJFH-IBGZPJMESA-N 0 0 446.334 4.581 50 10 IJCARN Cc1ccc(N2C(=O)CN(c3ccccc3C)C(=O)[C@@H]2c2ccc(N(C)C)cc2)c(C)c1 ZINC000005452295 132275289 /nfs/dbraw/zinc/27/52/89/132275289.db2.gz NLHSBOVNOLXJAQ-SANMLTNESA-N 0 0 427.548 4.799 50 10 IJCARN COc1cc2nc(C(Cl)=Cc3ccc(N4CCCCC4)cc3)[nH]c(=O)c2cc1OC ZINC000008703993 132290873 /nfs/dbraw/zinc/29/08/73/132290873.db2.gz NNXXDJXWTTXYIV-PDGQHHTCSA-N 0 0 425.916 4.668 50 10 IJCARN CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C\c1ccc(-c2ccc3c(c2)C(=O)N(C)C3=O)o1 ZINC000033333133 520893293 /nfs/dbraw/zinc/89/32/93/520893293.db2.gz QRGKWPIRRACORI-BKUYFWCQSA-N 0 0 439.471 4.595 50 10 IJCARN COC(=O)c1c(C)sc(C(c2sc(C)c(C(=O)OC)c2O)c2cccc(C)c2)c1O ZINC000012462747 521758689 /nfs/dbraw/zinc/75/86/89/521758689.db2.gz HQBVWQIQVXGGLD-UHFFFAOYSA-N 0 0 446.546 4.899 50 10 IJCARN COc1ccc(N2CC[NH+]([C@H](C(=O)[O-])c3c4ccccc4[nH]c3-c3ccccc3)CC2)cc1 ZINC000020721068 524431435 /nfs/dbraw/zinc/43/14/35/524431435.db2.gz NMZMWYBKZZUWGN-SANMLTNESA-N 0 0 441.531 4.791 50 10 IJCARN Cc1cc(C(=O)COC(=O)c2ccc(CN3CCCC3=O)cc2)c(C)n1-c1ccc(C)cc1 ZINC000023064044 526212045 /nfs/dbraw/zinc/21/20/45/526212045.db2.gz MDDUPKZOAXMYQW-UHFFFAOYSA-N 0 0 444.531 4.565 50 10 IJCARN Cc1cc(C(=O)CSc2nnc(C3CC3)n2C2CC2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000012533872 526215918 /nfs/dbraw/zinc/21/59/18/526215918.db2.gz WVSIZIVEYIJWQK-UHFFFAOYSA-N 0 0 436.537 4.602 50 10 IJCARN N=C1/C(=C/c2cccn2CCOc2ccccc2)C(=O)N=C2SC=C(c3ccccc3)N21 ZINC000033157355 526838338 /nfs/dbraw/zinc/83/83/38/526838338.db2.gz OGOAAPDKPBVTNR-BRDBGPSPSA-N 0 0 440.528 4.871 50 10 IJCARN O=C(Nc1cccc2c1C(=O)C1=CCC=C[C@H]1C2=O)c1cccc2c1C(=O)c1ccccc1-2 ZINC000012436788 527377689 /nfs/dbraw/zinc/37/76/89/527377689.db2.gz CLLJVYVUNRGDNG-RTBURBONSA-N 0 0 431.447 4.888 50 10 IJCARN CCOc1cc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)ccc1O ZINC000001225764 535670167 /nfs/dbraw/zinc/67/01/67/535670167.db2.gz LQXRFQFBPFCWQO-UHFFFAOYSA-N 0 0 444.512 4.539 50 10 IJCARN COc1cc(/C=C2/SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc2c1OCO2 ZINC000001132604 555645434 /nfs/dbraw/zinc/64/54/34/555645434.db2.gz SCALKZHHUDTLKW-VIZOYTHASA-N 0 0 439.436 4.849 50 10 IJCARN CCOC(=O)c1ccc(N2C(=O)/C(=C/c3ccc(OCC)c(OC)c3)SC2=S)cc1 ZINC000001150369 555656045 /nfs/dbraw/zinc/65/60/45/555656045.db2.gz HXWUBUXKTIKLKV-UYRXBGFRSA-N 0 0 443.546 4.676 50 10 IJCARN COc1cc(/C=C2/SC(=S)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCC(C)C ZINC000001417240 555695375 /nfs/dbraw/zinc/69/53/75/555695375.db2.gz BRWYMPDSTYJFOS-AWQFTUOYSA-N 0 0 443.546 4.865 50 10 IJCARN CCCCN1C(=O)/C(=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)c2ccccc21 ZINC000002668141 555796747 /nfs/dbraw/zinc/79/67/47/555796747.db2.gz SVGYPOIYTBLTHF-HNENSFHCSA-N 0 0 426.538 4.744 50 10 IJCARN Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(N4CCCC4)c(C)c3)C2=O)cc1 ZINC000006565997 556095008 /nfs/dbraw/zinc/09/50/08/556095008.db2.gz OCAKEWDUKHLKFP-STZFKDTASA-N 0 0 435.549 4.579 50 10 IJCARN COc1ccc([C@H](Nc2cc(C)ccn2)c2ccc3cccnc3c2O)c(OC)c1OC ZINC000008723392 556203989 /nfs/dbraw/zinc/20/39/89/556203989.db2.gz LMNXSQSIQZSREJ-JOCHJYFZSA-N 0 0 431.492 4.871 50 10 IJCARN O=C(CCCCCN1C(=O)/C(=C\c2cccs2)SC1=S)NCCc1ccccc1 ZINC000008763444 556211683 /nfs/dbraw/zinc/21/16/83/556211683.db2.gz CFAXLSKZDBSOKL-KNTRCKAVSA-N 0 0 444.647 4.869 50 10 IJCARN Cc1ccc(C(C)C)c(OCCn2cc(C=C3C(=O)NC(=S)NC3=O)c3ccccc32)c1 ZINC000009016106 556241127 /nfs/dbraw/zinc/24/11/27/556241127.db2.gz LIBKXXSZOUDMGM-UHFFFAOYSA-N 0 0 447.560 4.907 50 10 IJCARN O=C1/C(=C\c2cc3cc4c(cc3nc2Cl)OCCO4)SC(=S)N1Cc1ccco1 ZINC000013725142 556292476 /nfs/dbraw/zinc/29/24/76/556292476.db2.gz DRAUVCTUSWGKMZ-CAOOACKPSA-N 0 0 444.921 4.654 50 10 IJCARN COc1cc(C=C2SC(=S)NC2=O)ccc1OCCCOc1ccc(Cl)cc1 ZINC000013897176 556329891 /nfs/dbraw/zinc/32/98/91/556329891.db2.gz XHHCSQFCRSZSJF-LDADJPATSA-N 0 0 435.954 4.685 50 10 IJCARN CCOc1cc(/C=C2\C(=N)N3N=C([C@@H](CC)c4ccccc4)SC3=NC2=O)ccc1O ZINC000013940907 556338283 /nfs/dbraw/zinc/33/82/83/556338283.db2.gz JBPXUODMBAZFAP-MSYWZWFJSA-N 0 0 434.521 4.604 50 10 IJCARN Cc1ccc(-c2noc(COc3ccccc3C(=O)NCc3ccc(N(C)C)cc3)n2)cc1 ZINC000032579106 556406377 /nfs/dbraw/zinc/40/63/77/556406377.db2.gz SWRRDSPRGXJVNH-UHFFFAOYSA-N 0 0 442.519 4.620 50 10 IJCARN CN(CC(=O)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O)[C@H]1CCc2ccccc21 ZINC000029483373 556476397 /nfs/dbraw/zinc/47/63/97/556476397.db2.gz WSYWWSFXDGLZOX-QHCPKHFHSA-N 0 0 444.918 4.673 50 10 IJCARN CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C ZINC000013141906 556487161 /nfs/dbraw/zinc/48/71/61/556487161.db2.gz OOAZZFFYOVMGLM-UHFFFAOYSA-N 0 0 442.512 4.910 50 10 IJCARN CC1=NN(c2ccc(Br)cc2)C(=O)C1=CNc1cccc(Br)c1 ZINC000013549089 556514678 /nfs/dbraw/zinc/51/46/78/556514678.db2.gz UXWZKMOASZCPLJ-YBEGLDIGSA-N 0 0 435.119 4.930 50 10 IJCARN Cc1ccc(N2CC(=O)N(c3ccc(C)cc3C)[C@@H](c3ccc(N(C)C)cc3)C2=O)cc1 ZINC000015413184 556526019 /nfs/dbraw/zinc/52/60/19/556526019.db2.gz FSTYGPWPELINOI-SANMLTNESA-N 0 0 427.548 4.799 50 10 IJCARN Cc1ccc(N2CC(=O)N(c3cccc(C)c3C)[C@H](c3ccc(N(C)C)cc3)C2=O)cc1 ZINC000015413404 556526461 /nfs/dbraw/zinc/52/64/61/556526461.db2.gz YIGYIWBMHXNKHR-AREMUKBSSA-N 0 0 427.548 4.799 50 10 IJCARN O=C1Nc2ccc(Br)cc2/C1=C1/c2ccccc2N(Cc2ccccc2)C1=O ZINC000032665405 556546323 /nfs/dbraw/zinc/54/63/23/556546323.db2.gz SWZUARMHEMRHGN-QZQOTICOSA-N 0 0 431.289 4.859 50 10 IJCARN Cc1[nH]c2ccc(C)cc2c1/C=C1/C(=N)N2N=C(COc3ccccc3C)SC2=NC1=O ZINC000015945714 556566836 /nfs/dbraw/zinc/56/68/36/556566836.db2.gz QHQFQSPDRORCAR-LWCDXBROSA-N 0 0 443.532 4.791 50 10 IJCARN COC(=O)[C@@H]1[C@H](c2ccc(C)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N21 ZINC000015996821 556571789 /nfs/dbraw/zinc/57/17/89/556571789.db2.gz GHHJGXVNRJTYMV-SDHOMARFSA-N 0 0 449.506 4.601 50 10 IJCARN COc1ccc(-n2cccc2/C=C2\C(=N)N3N=C(CC(C)C)SC3=NC2=O)cc1Cl ZINC000032964410 556587009 /nfs/dbraw/zinc/58/70/09/556587009.db2.gz REPLNSRUKOGAEQ-DXIKEOKKSA-N 0 0 441.944 4.805 50 10 IJCARN COc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)NC2=O)cc1Cl ZINC000016805504 556643379 /nfs/dbraw/zinc/64/33/79/556643379.db2.gz VPEPHKBCKURXSO-YVLHZVERSA-N 0 0 427.938 4.690 50 10 IJCARN COc1cccc(/C=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)c1OC ZINC000013751228 556725496 /nfs/dbraw/zinc/72/54/96/556725496.db2.gz JXCHNPKMQIBUIG-GDNBJRDFSA-N 0 0 436.352 4.872 50 10 IJCARN Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(C)c(C)c3)C2=O)c(C)n1-c1cc[nH+]cc1 ZINC000033334425 557118576 /nfs/dbraw/zinc/11/85/76/557118576.db2.gz RHYKGLMVOCFBCM-BKUYFWCQSA-N 0 0 430.533 4.778 50 10 IJCARN CCOc1ccc(NC=C2C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)cc1 ZINC000101390304 557282984 /nfs/dbraw/zinc/28/29/84/557282984.db2.gz MUYODFURZBRBCB-KAMYIIQDSA-N 0 0 432.427 4.956 50 10 IJCARN CCCC1=NN2C(=NC(=O)/C(=C/c3ccc(OCCOc4ccccc4C)cc3)C2=N)S1 ZINC000033413169 557338684 /nfs/dbraw/zinc/33/86/84/557338684.db2.gz RHWDWMQPCLVGSC-BACOSTCQSA-N 0 0 448.548 4.872 50 10 IJCARN COc1ccc(N2CCN(c3cc(C(=O)N[C@@H](C)C(C)(C)C)c4ccccc4n3)CC2)cc1 ZINC000023335532 557348269 /nfs/dbraw/zinc/34/82/69/557348269.db2.gz SAHHGANZDJIWAX-IBGZPJMESA-N 0 0 446.595 4.734 50 10 IJCARN COc1cccc(NC(=O)CSc2nnc(-c3cc(C)n(-c4ccccc4)c3C)o2)c1 ZINC000003286826 562933774 /nfs/dbraw/zinc/93/37/74/562933774.db2.gz YMUQXVXRPYOASK-UHFFFAOYSA-N 0 0 434.521 4.884 50 10 IJCARN CN(C)c1ccc(CNC(=O)c2ccccc2NC(=O)c2nsc3ccccc32)cc1 ZINC000008600173 562954996 /nfs/dbraw/zinc/95/49/96/562954996.db2.gz VMZGCDZEXLQELR-UHFFFAOYSA-N 0 0 430.533 4.545 50 10 IJCARN COc1cc(C=C2C(=O)N(c3ccccc3C)C(=O)N(c3ccccc3C)C2=O)ccc1O ZINC000001091138 568658574 /nfs/dbraw/zinc/65/85/74/568658574.db2.gz XZKOXXDOQFRJNR-UHFFFAOYSA-N 0 0 442.471 4.601 50 10 IJCARN COC(=O)C1=C(C)N([C@@H](C)c2ccccc2)C(=O)/C1=C\c1cccc(Br)c1 ZINC000001160939 568664399 /nfs/dbraw/zinc/66/43/99/568664399.db2.gz SLKVWHCVHVPJEC-QIQQCEGHSA-N 0 0 426.310 4.883 50 10 IJCARN COCCn1c(-c2ccc(OC)cc2)cnc1SCC(=O)Nc1ccc(Cl)cc1 ZINC000044085869 568747383 /nfs/dbraw/zinc/74/73/83/568747383.db2.gz CVBGSJWQDHWBEZ-UHFFFAOYSA-N 0 0 431.945 4.589 50 10 IJCARN O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1Cc1ccccc1)N1CCCCC1 ZINC000044086344 568747952 /nfs/dbraw/zinc/74/79/52/568747952.db2.gz VWPVDRXDRMBVMT-UHFFFAOYSA-N 0 0 436.537 4.611 50 10 IJCARN CC[NH+](CC)Cc1c2c(ccc1[O-])oc(C)c2C(=O)c1ccc(OC)c(OC)c1OC ZINC000001322236 568780091 /nfs/dbraw/zinc/78/00/91/568780091.db2.gz SJMCAVSJYGXREN-UHFFFAOYSA-N 0 0 427.497 4.545 50 10 biogenic IJCARN CCOc1ccc(CC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)cc1 ZINC000015780703 568825237 /nfs/dbraw/zinc/82/52/37/568825237.db2.gz AWRRNUZULPJALO-MHZLTWQESA-N 0 0 443.591 4.614 50 10 IJCARN Cc1ccc(NC(=O)C2=CN(Cc3ccsc3)c3ccc(F)cc3S2(=O)=O)c(C)c1 ZINC000575616700 568881720 /nfs/dbraw/zinc/88/17/20/568881720.db2.gz XVTOTUZENZQGBW-UHFFFAOYSA-N 0 0 442.537 4.778 50 10 IJCARN COc1ccc2c(c1)C(C)(C)[C@]1(C=Cc3cc(Br)cc([N+](=O)[O-])c3O1)N2C ZINC000001830558 568916041 /nfs/dbraw/zinc/91/60/41/568916041.db2.gz MPOMAIZRXGLHHT-HXUWFJFHSA-N 0 0 431.286 4.895 50 10 IJCARN O=C(C1=CN(c2cc(Cl)cc(Cl)c2)c2cc(F)ccc2S1(=O)=O)N1CCCC1 ZINC000065096280 569104118 /nfs/dbraw/zinc/10/41/18/569104118.db2.gz IDLQLFUJSXBKLM-UHFFFAOYSA-N 0 0 441.311 4.522 50 10 IJCARN CC(C)c1cccc(N2C=C(C(=O)N3CCCC3)S(=O)(=O)c3ccc(Cl)cc32)c1 ZINC000065096261 569104131 /nfs/dbraw/zinc/10/41/31/569104131.db2.gz TYSTUOADAKWMAD-UHFFFAOYSA-N 0 0 430.957 4.853 50 10 IJCARN CCOC(=O)N1CCC2(CC1)N=C(c1ccccc1)C[C@@H](c1cc(Cl)ccc1O)N2 ZINC000065297961 569131814 /nfs/dbraw/zinc/13/18/14/569131814.db2.gz ORLYXTWNAYWBCZ-FQEVSTJZSA-N 0 0 427.932 4.518 50 10 biogenic IJCARN O=C1N=C(N2CCOCC2)S/C1=C/c1c(OCc2ccccc2F)ccc2ccccc21 ZINC000013915827 569157388 /nfs/dbraw/zinc/15/73/88/569157388.db2.gz ZLTFUAKKUUSPLR-HZHRSRAPSA-N 0 0 448.519 4.860 50 10 IJCARN C[N@H+](Cc1c([O-])c(C(=O)N2CCOCC2)cc2ccccc21)[C@@H]1CCCc2ccccc21 ZINC000023611575 569180097 /nfs/dbraw/zinc/18/00/97/569180097.db2.gz ZALHUYCFNQGWDG-RUZDIDTESA-N 0 0 430.548 4.527 50 10 IJCARN COc1cc(OC)c(N2COc3c(C)c4oc(=O)c5c(c4cc3C2)CCC5)cc1Cl ZINC000002122491 569183547 /nfs/dbraw/zinc/18/35/47/569183547.db2.gz LEXAPIPNENEWDZ-UHFFFAOYSA-N 0 0 427.884 4.617 50 10 biogenic IJCARN O=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1cnc2ccccc2c1 ZINC000009805211 569217070 /nfs/dbraw/zinc/21/70/70/569217070.db2.gz LGWMXQNJOFZMHT-UHFFFAOYSA-N 0 0 429.461 4.671 50 10 IJCARN O=c1c2c3c(sc2nc(NNC(=S)Nc2ccccc2)n1-c1ccccc1)CCCC3 ZINC000002275279 569217864 /nfs/dbraw/zinc/21/78/64/569217864.db2.gz GBMWZYWUYYRWFG-UHFFFAOYSA-N 0 0 447.589 4.640 50 10 IJCARN COc1ccccc1/C=C1\N=C(c2ccc(OC)c(OC)c2)N(c2cccc(F)c2)C1=O ZINC000027521749 569218809 /nfs/dbraw/zinc/21/88/09/569218809.db2.gz PYDCMRBOPSEUJW-MOSHPQCFSA-N 0 0 432.451 4.686 50 10 IJCARN COc1ccc(OC)c([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccccc4O)=NN32)c1 ZINC000020070986 569333583 /nfs/dbraw/zinc/33/35/83/569333583.db2.gz DDQDXBMZGSZJRQ-CPJSRVTESA-N 0 0 432.476 4.660 50 10 IJCARN COc1cccc([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4cc(OC)ccc4O)=NN32)c1 ZINC000020071341 569333674 /nfs/dbraw/zinc/33/36/74/569333674.db2.gz SOZUXTOOUCMDTD-SQJMNOBHSA-N 0 0 432.476 4.660 50 10 IJCARN COc1ccc(N2CCN(C(=O)c3cc4occc4c(Nc4ccc(F)cc4)n3)CC2)cc1 ZINC000096323677 569395402 /nfs/dbraw/zinc/39/54/02/569395402.db2.gz JOFMBZRKODMOLL-UHFFFAOYSA-N 0 0 446.482 4.682 50 10 IJCARN CC1CCN(c2ccc(CNC(=O)CSc3nccnc3Oc3ccccc3)cc2)CC1 ZINC000096332620 569396555 /nfs/dbraw/zinc/39/65/55/569396555.db2.gz XJUYPKCPMJCWHE-UHFFFAOYSA-N 0 0 448.592 4.914 50 10 IJCARN Cc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(N(C)C)cc2)N2NC=NC2=N3)cc1 ZINC000002915190 569425154 /nfs/dbraw/zinc/42/51/54/569425154.db2.gz BQZSUPHEWNVWTL-FTJBHMTQSA-N 0 0 435.531 4.865 50 10 IJCARN Cc1cc(C(=O)OCC(=O)Nc2cccc(Br)c2)c(C)n1-c1ccc(F)cc1 ZINC000003318080 569445833 /nfs/dbraw/zinc/44/58/33/569445833.db2.gz HULNKUIYBGBZRB-UHFFFAOYSA-N 0 0 445.288 4.791 50 10 IJCARN CSC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4ccc(Cl)cc4)c3C)C2=N)S1 ZINC000009159789 569508655 /nfs/dbraw/zinc/50/86/55/569508655.db2.gz XAZGMVNKUPZUOU-GQZADCKHSA-N 0 0 429.958 4.687 50 10 IJCARN Cc1cc(/C=C2\C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)c(C)n1-c1cccc(C)c1 ZINC000009161290 569508741 /nfs/dbraw/zinc/50/87/41/569508741.db2.gz JOZAKGMSHUHDHS-GTKUIMRKSA-N 0 0 431.443 4.584 50 10 IJCARN CCc1ccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(c5ccco5)SC4=NC3=O)c2C)cc1 ZINC000009291193 569519821 /nfs/dbraw/zinc/51/98/21/569519821.db2.gz HIPBLCUHSJZYQK-DMNVVODESA-N 0 0 443.532 4.917 50 10 IJCARN CSC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4ccccc4Cl)c3C)C2=N)S1 ZINC000009291837 569519900 /nfs/dbraw/zinc/51/99/00/569519900.db2.gz OOQVQGFQBKIJSC-LHTBISBZSA-N 0 0 429.958 4.687 50 10 IJCARN Cc1c(N2C(=O)/C(=C\c3ccc(Cl)cc3)SC2=S)c(=O)n(-c2ccccc2)n1C ZINC000009335026 569523299 /nfs/dbraw/zinc/52/32/99/569523299.db2.gz KTHPOJVYDNARRD-SFQUDFHCSA-N 0 0 441.965 4.544 50 10 IJCARN CCC1=NN2C(=NC(=O)/C(=C/c3cn(Cc4ccc(F)cc4)c4ccccc34)C2=N)S1 ZINC000009434389 569534690 /nfs/dbraw/zinc/53/46/90/569534690.db2.gz PHLACJXOOVIXIB-SPXSAIPKSA-N 0 0 431.496 4.858 50 10 IJCARN Cc1cc(C(=O)CSc2nnc(NCc3ccco3)s2)c(C)n1-c1ccccn1 ZINC000009469125 569538725 /nfs/dbraw/zinc/53/87/25/569538725.db2.gz QGLWOKCKGOIFCM-UHFFFAOYSA-N 0 0 425.539 4.521 50 10 IJCARN Nc1c(C(=O)OCc2csc(-c3ccccc3)n2)ccc2c1C(=O)c1ccccc1C2=O ZINC000009580066 569548679 /nfs/dbraw/zinc/54/86/79/569548679.db2.gz FXLRPJHCWJEUJF-UHFFFAOYSA-N 0 0 440.480 4.525 50 10 IJCARN COc1cccc(OCCOc2ccc(Cl)cc2/C=C2\SC(=S)N(C)C2=O)c1 ZINC000009678946 569559673 /nfs/dbraw/zinc/55/96/73/569559673.db2.gz HFYLJKYNVRRIDA-WQRHYEAKSA-N 0 0 435.954 4.637 50 10 IJCARN O=C(COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O)c1ccc(Cl)s1 ZINC000009986870 569576755 /nfs/dbraw/zinc/57/67/55/569576755.db2.gz YOBHSSVKXWUIGO-UHFFFAOYSA-N 0 0 445.279 4.870 50 10 IJCARN CC(C)CCN(CCC(C)C)S(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000010435064 569582167 /nfs/dbraw/zinc/58/21/67/569582167.db2.gz HZASZTFJOYEPEM-UHFFFAOYSA-N 0 0 427.566 4.545 50 10 IJCARN CCOc1ccc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1OC ZINC000001172339 132238203 /nfs/dbraw/zinc/23/82/03/132238203.db2.gz IBLBBFFBCXTDGG-UHFFFAOYSA-N 0 0 442.471 4.677 50 10 IJCARN CCOC(=O)c1cc(-c2sccc2Cl)[nH]c1N1CCN(c2ccc(OC)cc2)CC1 ZINC000001383416 132244600 /nfs/dbraw/zinc/24/46/00/132244600.db2.gz VHAZUCNXVKRQFA-UHFFFAOYSA-N 0 0 445.972 4.909 50 10 IJCARN COc1ccccc1N1CC(=O)N(c2ccc(Cl)cc2)[C@H](c2ccc(N(C)C)cc2)C1=O ZINC000002227110 132249426 /nfs/dbraw/zinc/24/94/26/132249426.db2.gz YLSWBOIJFPYCNY-XMMPIXPASA-N 0 0 449.938 4.536 50 10 IJCARN CC(C)Nc1cc(N2CCN(c3ccccn3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000009641736 132324471 /nfs/dbraw/zinc/32/44/71/132324471.db2.gz AZIKJOPWUIPAHC-UHFFFAOYSA-N 0 0 439.519 4.581 50 10 IJCARN Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)N(C)Cc2ccc(N3CCCCC3)cc2)cc1 ZINC000010962915 132336791 /nfs/dbraw/zinc/33/67/91/132336791.db2.gz SXUFNVUXSKUURV-UHFFFAOYSA-N 0 0 449.624 4.955 50 10 IJCARN CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O ZINC000012587244 519803190 /nfs/dbraw/zinc/80/31/90/519803190.db2.gz RDQPKLKVYRACEJ-JLHGSKIFSA-N 0 0 448.515 4.623 50 10 IJCARN CCCCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4ccccc4)cc3)C2=N)S1 ZINC000015855840 519917483 /nfs/dbraw/zinc/91/74/83/519917483.db2.gz SNDSYQXEZGSKRY-ANPZMJKASA-N 0 0 448.548 4.954 50 10 IJCARN CC(C)n1ncc2cc(/C=C3\CCn4c3nc3cc(Cl)ccc3c4=O)c(Cl)nc21 ZINC000012815231 520080306 /nfs/dbraw/zinc/08/03/06/520080306.db2.gz DEMDSLAZWOFDID-KPKJPENVSA-N 0 0 426.307 4.973 50 10 IJCARN CCOc1cc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)ccc1OC ZINC000022109423 520622639 /nfs/dbraw/zinc/62/26/39/520622639.db2.gz HESPMUWNVZIAII-RCCKNPSSSA-N 0 0 443.459 4.837 50 10 IJCARN CC1=NN2C(=NC(=O)/C(=C\c3cn(Cc4ccc(Cl)cc4)c4ccccc34)C2=N)S1 ZINC000012384929 520900557 /nfs/dbraw/zinc/90/05/57/520900557.db2.gz SPQMWBCIUBQYMJ-WEYXMBDUSA-N 0 0 433.924 4.982 50 10 IJCARN CN(C)c1ccc(/C=C2\SC(N3CCN(c4cccc5ccccc54)CC3)=NC2=O)cc1 ZINC000012563224 522130915 /nfs/dbraw/zinc/13/09/15/522130915.db2.gz QURBXOVHJBWDEZ-MOHJPFBDSA-N 0 0 442.588 4.698 50 10 IJCARN COc1ccccc1C=C1C(=O)N(c2ccc(C)cc2)C(=O)N(c2ccc(C)cc2)C1=O ZINC000035623035 524377083 /nfs/dbraw/zinc/37/70/83/524377083.db2.gz QYPWRRIKZDTHBN-UHFFFAOYSA-N 0 0 426.472 4.895 50 10 IJCARN COc1ccc(N2CCN([C@@H](c3nnc(-c4ccccc4)o3)c3ccccc3F)CC2)cc1 ZINC000020988753 524432379 /nfs/dbraw/zinc/43/23/79/524432379.db2.gz BFUXYJLLQWSFQY-XMMPIXPASA-N 0 0 444.510 4.796 50 10 IJCARN COc1ccc(N2CCN([C@@H](c3nnc(-c4ccccc4)o3)c3ccc(F)cc3)CC2)cc1 ZINC000020988555 524432493 /nfs/dbraw/zinc/43/24/93/524432493.db2.gz SCKMRZOBIHDQGB-XMMPIXPASA-N 0 0 444.510 4.796 50 10 IJCARN COc1ccc(N2CC[NH+]([C@@H](C(=O)[O-])c3c4ccccc4[nH]c3-c3ccccc3)CC2)cc1 ZINC000020721065 524432586 /nfs/dbraw/zinc/43/25/86/524432586.db2.gz NMZMWYBKZZUWGN-AREMUKBSSA-N 0 0 441.531 4.791 50 10 IJCARN Cc1ccc(N2C(=O)CN(c3cccc(C)c3C)C(=O)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000015412385 524920305 /nfs/dbraw/zinc/92/03/05/524920305.db2.gz HDVHOISAHTWLIX-AREMUKBSSA-N 0 0 427.548 4.799 50 10 IJCARN O=C1/C(=C/c2ccc(Br)cc2)SC(=S)N1Cc1ccc2c(c1)OCO2 ZINC000001159903 526939897 /nfs/dbraw/zinc/93/98/97/526939897.db2.gz DLFNNWVTOZZIHT-PXNMLYILSA-N 0 0 434.336 4.579 50 10 IJCARN O=C(COc1ccccc1[N+](=O)[O-])N[C@H](c1ccccc1)c1c(O)ccc2ccccc21 ZINC000000942626 555587392 /nfs/dbraw/zinc/58/73/92/555587392.db2.gz KRSLSKISTKSWFC-RUZDIDTESA-N 0 0 428.444 4.738 50 10 IJCARN COCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)SC1=S ZINC000001828530 555719056 /nfs/dbraw/zinc/71/90/56/555719056.db2.gz IEVMLZQHVQQOEF-XSFVSMFZSA-N 0 0 435.574 4.695 50 10 IJCARN CCOc1ccc(N2C(=O)/C(=C/c3cc(OC)c(OC)cc3OC)SC2=S)cc1 ZINC000002247297 555761922 /nfs/dbraw/zinc/76/19/22/555761922.db2.gz MSABZOWZKFRCHL-ODLFYWEKSA-N 0 0 431.535 4.517 50 10 IJCARN COCCCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OC)c2)SC1=S ZINC000002305889 555767272 /nfs/dbraw/zinc/76/72/72/555767272.db2.gz KWVGXJHNAXATND-ZHZULCJRSA-N 0 0 429.563 4.512 50 10 IJCARN COc1ccccc1OCCCOc1ccc(Cl)cc1C=C1SC(=S)NC1=O ZINC000002878665 555853520 /nfs/dbraw/zinc/85/35/20/555853520.db2.gz PEEMLHJMSQDXEL-LDADJPATSA-N 0 0 435.954 4.685 50 10 IJCARN CC[C@@H](C)N1C(=O)/C(=C/c2ccc(OC(=O)c3ccccc3)c(OC)c2)SC1=S ZINC000002811811 556145767 /nfs/dbraw/zinc/14/57/67/556145767.db2.gz DPHIHZHGFLQFOF-RMENWYJGSA-N 0 0 427.547 4.914 50 10 IJCARN Cc1cccc(N2C(=O)/C(=C/c3cc4c(cc3Br)OCO4)SC2=S)c1 ZINC000008749015 556210363 /nfs/dbraw/zinc/21/03/63/556210363.db2.gz DAAJTUWYHZYVCP-APSNUPSMSA-N 0 0 434.336 4.892 50 10 IJCARN CC(C)SC1=NSC2=NC(=O)/C(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)C(=N)N12 ZINC000032957613 556443616 /nfs/dbraw/zinc/44/36/16/556443616.db2.gz YGZLKSSDMZHMKB-FZVWOUGZSA-N 0 0 441.494 4.573 50 10 IJCARN Cc1cc(C(=O)COC(=O)c2cccc(C(F)(F)F)c2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000013145282 556487473 /nfs/dbraw/zinc/48/74/73/556487473.db2.gz HVKCUCUKJAYELS-UHFFFAOYSA-N 0 0 445.393 4.881 50 10 IJCARN COc1ccc([C@]2(c3ccc(O)cc3O)C[C@@H](c3ccccc3Cl)NC(=S)N2)cc1 ZINC000013523681 556512359 /nfs/dbraw/zinc/51/23/59/556512359.db2.gz GTVDAFCDCDJCTF-REWPJTCUSA-N 0 0 440.952 4.613 50 10 IJCARN CCOc1ccc(N2C(=O)CN(c3ccc(C)cc3)C(=O)[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000015413306 556526074 /nfs/dbraw/zinc/52/60/74/556526074.db2.gz AGTKOBFAYVLCRK-SANMLTNESA-N 0 0 443.547 4.581 50 10 IJCARN CCCC1=NN2C(=NC(=O)/C(=C\c3ccc(-c4ccc(C(=O)OCC)cc4)o3)C2=N)S1 ZINC000031849043 556527179 /nfs/dbraw/zinc/52/71/79/556527179.db2.gz RPAAAWXDFODICB-OMLAYDHKSA-N 0 0 436.493 4.543 50 10 IJCARN O=C(CCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)Nc1cc(Cl)ccc1O ZINC000016156534 556586115 /nfs/dbraw/zinc/58/61/15/556586115.db2.gz GSRODGXDOBECJW-FLGOTCTISA-N 0 0 444.965 4.832 50 10 IJCARN O=C(NN1C(=O)/C(=C/C=C/c2ccco2)SC1=S)c1ccc(Cl)cc1Cl ZINC000013787515 556735306 /nfs/dbraw/zinc/73/53/06/556735306.db2.gz YKWFQGQLBDYVQO-NQDFZQDQSA-N 0 0 425.318 4.689 50 10 IJCARN COCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)SC1=S ZINC000019800481 556917398 /nfs/dbraw/zinc/91/73/98/556917398.db2.gz VEUJGPRZQFBCFA-CPNJWEJPSA-N 0 0 439.537 4.526 50 10 IJCARN COc1cc(/C=C2\C(C)=NN(c3ccccc3)C2=O)ccc1OCC(=O)Nc1ccccc1 ZINC000033334341 557118587 /nfs/dbraw/zinc/11/85/87/557118587.db2.gz GYMDKMPTECUYCK-PXLXIMEGSA-N 0 0 441.487 4.519 50 10 IJCARN O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCc1csc(-c2cccnc2)n1 ZINC000604419075 557251210 /nfs/dbraw/zinc/25/12/10/557251210.db2.gz VVRMQHBBCSDHRX-UHFFFAOYSA-N 0 0 435.508 4.974 50 10 IJCARN Cc1ccc(C(=O)Oc2ccc(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)cc2)cc1 ZINC000027015639 557253571 /nfs/dbraw/zinc/25/35/71/557253571.db2.gz JOVJOWDWMWLXID-PQDCBLBRSA-N 0 0 439.558 4.594 50 10 IJCARN CN(C)c1ccc(/C=C2\CCC[C@@H]3C2=NN(C(N)=S)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000051330130 557497435 /nfs/dbraw/zinc/49/74/35/557497435.db2.gz MVHSLZMRKZFDTM-DMJRHOSBSA-N 0 0 433.625 4.659 50 10 IJCARN COc1ccc(CCNC(=O)c2ccc(-n3c(C)cc4c3CC[C@H](C)C4)cc2)cc1OC ZINC000008602227 562955826 /nfs/dbraw/zinc/95/58/26/562955826.db2.gz ZVCOHLHKFIEFRL-SFHVURJKSA-N 0 0 432.564 4.900 50 10 IJCARN CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(C[N@@H+]2CCCC[C@@H]2C)c1[O-] ZINC000008816927 562964393 /nfs/dbraw/zinc/96/43/93/562964393.db2.gz AXUDSCZCBZMENI-INIZCTEOSA-N 0 0 431.536 4.989 50 10 biogenic IJCARN CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(C[N@@H+]2CCC[C@H](C)C2)c1[O-] ZINC000008837219 562965170 /nfs/dbraw/zinc/96/51/70/562965170.db2.gz IHHOBUNKQLLIIG-INIZCTEOSA-N 0 0 431.536 4.847 50 10 biogenic IJCARN CC1(c2ccccc2)OC(=O)C(=Cc2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C(=O)O1 ZINC000001074003 568657784 /nfs/dbraw/zinc/65/77/84/568657784.db2.gz GEASQNAQFXMLAL-UHFFFAOYSA-N 0 0 439.807 4.865 50 10 IJCARN COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(C)cc3C)C2=O)cc1 ZINC000001217769 568740745 /nfs/dbraw/zinc/74/07/45/568740745.db2.gz YGUKYGDQMULRFJ-UYRXBGFRSA-N 0 0 426.563 4.542 50 10 IJCARN Cc1ccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccc(Cl)cc32)cc1C ZINC000263619085 568777900 /nfs/dbraw/zinc/77/79/00/568777900.db2.gz WVAJQFQUROJYCT-UHFFFAOYSA-N 0 0 430.957 4.736 50 10 IJCARN COc1ccc(-c2cnc(SCC(=O)N3CCc4ccccc43)n2Cc2ccco2)cc1 ZINC000001355645 568781494 /nfs/dbraw/zinc/78/14/94/568781494.db2.gz FBNWNQCQTUVTLB-UHFFFAOYSA-N 0 0 445.544 4.881 50 10 IJCARN CC(=O)Oc1ccc(/C=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000016267629 568875301 /nfs/dbraw/zinc/87/53/01/568875301.db2.gz SNCQXVLYGIRYJD-YBEGLDIGSA-N 0 0 434.336 4.780 50 10 IJCARN COc1ccc(N2C(=O)/C(=C\c3cccc(OC(=O)c4ccco4)c3)SC2=S)cc1 ZINC000006645268 568943571 /nfs/dbraw/zinc/94/35/71/568943571.db2.gz POIKSXABNNNCCL-CPNJWEJPSA-N 0 0 437.498 4.913 50 10 IJCARN CC(C)C(=O)N1CCc2cc(-c3ccc(C(=O)NCc4ccc(N(C)C)cc4)cc3)ccc21 ZINC000065026941 569090152 /nfs/dbraw/zinc/09/01/52/569090152.db2.gz MJQSAMJKLKWPND-UHFFFAOYSA-N 0 0 441.575 4.895 50 10 IJCARN CCN(C(=O)c1ccccc1-c1ocnc1C(=O)NCc1ccccc1)c1ccccc1 ZINC000065080254 569101304 /nfs/dbraw/zinc/10/13/04/569101304.db2.gz NUWZJPQGHLRIIQ-UHFFFAOYSA-N 0 0 425.488 4.938 50 10 IJCARN Cc1ccccc1OCCOc1ccccc1/C=C1/C(=N)N2N=C(C(C)C)SC2=NC1=O ZINC000008984529 569174767 /nfs/dbraw/zinc/17/47/67/569174767.db2.gz KLEIGQLMPACNRU-OCTOJFLBSA-N 0 0 448.548 4.728 50 10 IJCARN CCN1c2cc(C)ccc2SC1=Cc1sc2ccccc2[n+]1CCCS(=O)(=O)[O-] ZINC000003639792 569211962 /nfs/dbraw/zinc/21/19/62/569211962.db2.gz PKMJWAHECNTXLA-UHFFFAOYSA-O 0 0 447.627 4.706 50 10 IJCARN CCC1=NN2C(=NC(=O)/C(=C/c3cccc(OCCOc4cc(C)cc(C)c4)c3)C2=N)S1 ZINC000027549517 569271881 /nfs/dbraw/zinc/27/18/81/569271881.db2.gz CDVYZHCROMYVFI-ONWPUYBOSA-N 0 0 448.548 4.790 50 10 IJCARN CCOC(=O)[C@@H]1[C@@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N21 ZINC000002424010 569302392 /nfs/dbraw/zinc/30/23/92/569302392.db2.gz YTOHPGCXHHIYOW-GVAUOCQISA-N 0 0 449.506 4.683 50 10 IJCARN CCOc1ccc(C2=C/C(=C/c3cc(Br)c(OC)c(OC)c3)C(=O)O2)cc1 ZINC000013371353 569314895 /nfs/dbraw/zinc/31/48/95/569314895.db2.gz FWNKWFFXRYTRPI-DHDCSXOGSA-N 0 0 431.282 4.846 50 10 IJCARN COc1cccc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccccc4O)=NN32)c1OC ZINC000020071005 569333568 /nfs/dbraw/zinc/33/35/68/569333568.db2.gz JSIGOVKZTJBCPB-CLOONOSVSA-N 0 0 432.476 4.660 50 10 IJCARN COc1ccc(O)c(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(OC)c(OC)c2)c1 ZINC000020071249 569333718 /nfs/dbraw/zinc/33/37/18/569333718.db2.gz KTCDYIGBJPZNQM-CJFMBICVSA-N 0 0 432.476 4.660 50 10 IJCARN CCOc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OCc1ccccc1Cl ZINC000020236075 569357396 /nfs/dbraw/zinc/35/73/96/569357396.db2.gz YCQIXJYZFNYVIZ-QDTGPSGXSA-N 0 0 437.883 4.768 50 10 IJCARN Cc1ccc(/C=C2\SC(=S)N(CCC(=O)N3CC[C@H](c4ccccc4)C3)C2=O)cc1 ZINC000028278839 569409534 /nfs/dbraw/zinc/40/95/34/569409534.db2.gz OSWWNMIAUVYAMS-RLKVQFJASA-N 0 0 436.602 4.602 50 10 IJCARN CCN1C(=O)/C(=C/c2ccc(OCCOc3ccc(C)cc3C)c(OC)c2)SC1=S ZINC000002977452 569433597 /nfs/dbraw/zinc/43/35/97/569433597.db2.gz XHQFRQUTKGHCAW-STZFKDTASA-N 0 0 443.590 4.991 50 10 IJCARN Cc1cc(C(=O)OCC(=O)Nc2cccc(Br)c2)c(C)n1-c1ccccc1 ZINC000003319468 569445863 /nfs/dbraw/zinc/44/58/63/569445863.db2.gz NNWYKXWAQUQRFY-UHFFFAOYSA-N 0 0 427.298 4.652 50 10 IJCARN O=C(CCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1nc(-c2ccccc2)cs1 ZINC000008820279 569477112 /nfs/dbraw/zinc/47/71/12/569477112.db2.gz HYJRIKMUIUBASY-LFIBNONCSA-N 0 0 441.559 4.633 50 10 IJCARN CC(=C\c1ccccc1)/C=C1/SC(=S)N(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1=O ZINC000008870247 569480556 /nfs/dbraw/zinc/48/05/56/569480556.db2.gz KWWXZVGTEZVDFU-GRALHKOYSA-N 0 0 442.478 4.678 50 10 IJCARN CC1=NN(c2cccc(Cl)c2)C(=O)C1=CNc1ccccc1I ZINC000008935294 569487943 /nfs/dbraw/zinc/48/79/43/569487943.db2.gz MUJBGEDKIHGHRI-UVTDQMKNSA-N 0 0 437.668 4.663 50 10 IJCARN O=C(CN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccccc1C(F)(F)F ZINC000008951595 569489885 /nfs/dbraw/zinc/48/98/85/569489885.db2.gz TYJIPIMYRSJYKM-MDWZMJQESA-N 0 0 428.482 4.607 50 10 IJCARN CCOc1cc(/C=C2/C(=N)N3N=C(CC)SC3=NC2=O)ccc1OCc1ccccc1 ZINC000009008236 569496199 /nfs/dbraw/zinc/49/61/99/569496199.db2.gz VWEVMSPTHSDUEN-IFSHFEHQSA-N 0 0 434.521 4.693 50 10 IJCARN CCN(CC)c1ccc(CNc2nc(-c3cccnc3)nn2C(=O)c2ccccc2C)cc1 ZINC000009288910 569519490 /nfs/dbraw/zinc/51/94/90/569519490.db2.gz RXASHCITKFOZOM-UHFFFAOYSA-N 0 0 440.551 4.795 50 10 IJCARN CCOC(=O)c1ccc(NC(=O)CSc2ncc(-c3ccc(Cl)cc3)n2C)cc1 ZINC000009572263 569547701 /nfs/dbraw/zinc/54/77/01/569547701.db2.gz DVQFLSAHJOWSDP-UHFFFAOYSA-N 0 0 429.929 4.648 50 10 IJCARN CN(C)c1ccc(-c2nc(-c3ccccc3)c(SCC(=O)Nc3nccs3)[nH]2)cc1 ZINC000009674138 569559122 /nfs/dbraw/zinc/55/91/22/569559122.db2.gz YQZZWQCCSOYDEX-UHFFFAOYSA-N 0 0 435.578 4.997 50 10 IJCARN COC(=O)C1=C(C)N([C@@H](C)c2ccccc2)C(=O)/C1=C\c1ccc(Br)cc1 ZINC000009845947 569570980 /nfs/dbraw/zinc/57/09/80/569570980.db2.gz VJXQGQXLUJQAEQ-QIQQCEGHSA-N 0 0 426.310 4.883 50 10 IJCARN COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)C(=O)/C1=C\c1ccc(Br)cc1 ZINC000009846962 569571051 /nfs/dbraw/zinc/57/10/51/569571051.db2.gz PAMZFGBDQNPCCY-UNOMPAQXSA-N 0 0 426.310 4.943 50 10 IJCARN O=C(CSc1nc2ccccc2s1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000009849498 193906974 /nfs/dbraw/zinc/90/69/74/193906974.db2.gz HGGHTOJDYPKZLQ-UHFFFAOYSA-N 0 0 430.510 4.803 50 10 IJCARN COc1ccc(N2CCN(C(=O)C3=Cc4sc5c(c4CS3)CCCC5)CC2)cc1 ZINC000020557590 524405635 /nfs/dbraw/zinc/40/56/35/524405635.db2.gz GEOUIHABOWABOZ-UHFFFAOYSA-N 0 0 426.607 4.572 50 10 IJCARN CSc1ccc(/C=C2\C(=N)N3N=C(Cc4ccc(Cl)cc4)SC3=NC2=O)cc1 ZINC000034871696 525949522 /nfs/dbraw/zinc/94/95/22/525949522.db2.gz BAKGFLPARULIPU-WZBMNHFVSA-N 0 0 426.954 4.924 50 10 IJCARN CCOc1cc(/C=C2\C(=O)N(c3cccc(C)c3)N=C2C)c(Br)cc1OC ZINC000000671209 555531289 /nfs/dbraw/zinc/53/12/89/555531289.db2.gz VFRLPGSMPNRWSP-YVLHZVERSA-N 0 0 429.314 4.971 50 10 IJCARN COc1ccc(-c2c(=O)c3ccc([O-])c(C[NH+]4CCCC4)c3oc2C(F)(F)F)cc1OC ZINC000000706868 555544957 /nfs/dbraw/zinc/54/49/57/555544957.db2.gz DTAFBYSMFUZQKM-UHFFFAOYSA-N 0 0 449.425 4.797 50 10 biogenic IJCARN O=C(CCN1C(=O)/C(=C/c2ccc(Cl)cc2Cl)SC1=S)Nc1nccs1 ZINC000000975294 555592084 /nfs/dbraw/zinc/59/20/84/555592084.db2.gz LRPMMIIPHWKMBY-GHXNOFRVSA-N 0 0 444.390 4.680 50 10 IJCARN COc1cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)ccc1OCc1ccccc1 ZINC000001162399 555662588 /nfs/dbraw/zinc/66/25/88/555662588.db2.gz IZACBFSGCBGGMK-LZAZYHHXSA-N 0 0 441.574 4.654 50 10 IJCARN O=C(CN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)Nc1cc(Cl)ccc1O ZINC000001186188 555674313 /nfs/dbraw/zinc/67/43/13/555674313.db2.gz JMCGWYTVASJIND-VIZOYTHASA-N 0 0 439.345 4.539 50 10 IJCARN COc1ccc(-n2c(SCC(=O)c3ccc(O)c(O)c3)nnc2-c2ccc(C)cc2)cc1 ZINC000001276363 555688708 /nfs/dbraw/zinc/68/87/08/555688708.db2.gz XEWGZYRVVVNRJY-UHFFFAOYSA-N 0 0 447.516 4.638 50 10 IJCARN CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O ZINC000034657395 555791152 /nfs/dbraw/zinc/79/11/52/555791152.db2.gz RDQPKLKVYRACEJ-HYFFOGBASA-N 0 0 448.515 4.623 50 10 IJCARN O=C1/C(=C2/C(=O)N(Cc3ccccc3)c3ccccc32)SC(=S)N1Cc1ccco1 ZINC000002688790 555798970 /nfs/dbraw/zinc/79/89/70/555798970.db2.gz VFDPJBCUFLUEOB-VXPUYCOJSA-N 0 0 432.526 4.598 50 10 IJCARN COc1cc(C=C2SC(=S)NC2=O)cc(Cl)c1OC[C@@H](C)COc1ccccc1 ZINC000002856385 555841981 /nfs/dbraw/zinc/84/19/81/555841981.db2.gz SKPPWZMHSUYYSZ-SGPNVBEDSA-N 0 0 449.981 4.931 50 10 IJCARN CCOC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(C(C)C)cc3)c2C)C1=O ZINC000006378718 556085916 /nfs/dbraw/zinc/08/59/16/556085916.db2.gz OSRBIRBOSKHUBP-UDWIEESQSA-N 0 0 426.538 4.817 50 10 IJCARN CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(OCC(=O)Nc2ccccc2C)cc1 ZINC000015009058 556483005 /nfs/dbraw/zinc/48/30/05/556483005.db2.gz KRYARKKSOVJPSN-XQNSMLJCSA-N 0 0 425.488 4.819 50 10 IJCARN CC(NCCCOC(C)C)=C1C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1 ZINC000013165617 556498284 /nfs/dbraw/zinc/49/82/84/556498284.db2.gz YSDWBDYYYDJOMA-HEHNFIMWSA-N 0 0 434.565 4.726 50 10 IJCARN O=C1/C(=C\c2cc(Br)ccc2F)SC(=S)N1c1cccc([N+](=O)[O-])c1 ZINC000013546277 556513932 /nfs/dbraw/zinc/51/39/32/556513932.db2.gz WAXDLRFQFMPUTA-VGOFMYFVSA-N 0 0 439.287 4.902 50 10 IJCARN C[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(I)ccc2O)N3)C1 ZINC000016193298 556589248 /nfs/dbraw/zinc/58/92/48/556589248.db2.gz DQWDDBJOPSWDKP-GLEZIHRCSA-N 0 0 440.306 4.612 50 10 IJCARN CN(C)c1ccc(CNC(=O)c2ccc3c(c2)NC(=O)/C(=C\c2ccccc2Cl)O3)cc1 ZINC000032983911 556602718 /nfs/dbraw/zinc/60/27/18/556602718.db2.gz QLWIJQLSTMCMJW-OEAKJJBVSA-N 0 0 447.922 4.708 50 10 IJCARN Cc1cc(/C=C2/C(=N)N3N=C(c4ccccc4)SC3=NC2=O)c(C)n1Cc1ccccc1 ZINC000033797298 556636209 /nfs/dbraw/zinc/63/62/09/556636209.db2.gz DCUGTWUYNGUNPO-TUKHXMGSSA-N 0 0 439.544 4.821 50 10 IJCARN COc1cccc(/C=C2\SC(=S)N(c3cccc(Br)c3)C2=O)c1OC ZINC000013714842 556715510 /nfs/dbraw/zinc/71/55/10/556715510.db2.gz DAHMVJKOXMAGRO-DHDCSXOGSA-N 0 0 436.352 4.872 50 10 IJCARN COc1cc(/C=C2/SC(=S)N(C)C2=O)cc(Cl)c1OCCOc1ccccc1C ZINC000020419048 556719448 /nfs/dbraw/zinc/71/94/48/556719448.db2.gz MKSYLGQATTYPFC-LDADJPATSA-N 0 0 449.981 4.946 50 10 IJCARN O=C(c1cccc([N+](=O)[O-])c1)N1C(=O)/C(=C\c2ccc(Cl)cc2Cl)SC1=S ZINC000408822194 556751158 /nfs/dbraw/zinc/75/11/58/556751158.db2.gz IHPWMEXRGGJFAX-VGOFMYFVSA-N 0 0 439.301 4.943 50 10 IJCARN CCN(C(=O)N[C@H](C)c1ccc(N2CCN(C)CC2)c(F)c1)[C@@H](C)c1ccc(F)cc1 ZINC000058198367 556770916 /nfs/dbraw/zinc/77/09/16/556770916.db2.gz BOJNZZDOZDDVLA-MSOLQXFVSA-N 0 0 430.543 4.570 50 10 IJCARN Cc1sc(-c2nc(C(C)C)cs2)cc1S(=O)(=O)NCc1ccc(N(C)C)cc1 ZINC000033290163 557072221 /nfs/dbraw/zinc/07/22/21/557072221.db2.gz GGKQJTDLGHXOOQ-UHFFFAOYSA-N 0 0 435.640 4.848 50 10 IJCARN CC1=NN(c2cccc(Cl)c2)C(=O)C1=CNc1ccccc1I ZINC000100041093 557212978 /nfs/dbraw/zinc/21/29/78/557212978.db2.gz MUJBGEDKIHGHRI-GXDHUFHOSA-N 0 0 437.668 4.663 50 10 IJCARN Cc1c(N2C(=O)/C(=C\c3cccc(Cl)c3)SC2=S)c(=O)n(-c2ccccc2)n1C ZINC000026532058 557243173 /nfs/dbraw/zinc/24/31/73/557243173.db2.gz HKUFJGHCCGRLAK-SFQUDFHCSA-N 0 0 441.965 4.544 50 10 IJCARN CC1=NN(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(Br)cc1 ZINC000101114290 557256517 /nfs/dbraw/zinc/25/65/17/557256517.db2.gz YVRIPMLUQIMGOE-MHWRWJLKSA-N 0 0 435.119 4.930 50 10 IJCARN CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccccc1OCCOc1ccc([N+](=O)[O-])cc1 ZINC000100147816 557335062 /nfs/dbraw/zinc/33/50/62/557335062.db2.gz OMOOVDXZQGDSLQ-QJOMJCCJSA-N 0 0 443.459 4.859 50 10 IJCARN CN(C)c1ccc(C=C2CCCC3C2=Nc2ncnn2[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000102828778 557393974 /nfs/dbraw/zinc/39/39/74/557393974.db2.gz NGMMQSGAOTYTST-HLBBZWKBSA-N 0 0 426.568 4.947 50 10 IJCARN COc1ccccc1NC(=O)COc1ccc(/C=C2\C(C)=NN(c3ccccc3)C2=O)cc1 ZINC000100273212 557396743 /nfs/dbraw/zinc/39/67/43/557396743.db2.gz IZNLKSUSLZHQKA-CJLVFECKSA-N 0 0 441.487 4.519 50 10 IJCARN CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(C[N@@H+]2CCC[C@@H](C)C2)c1[O-] ZINC000008837220 562965135 /nfs/dbraw/zinc/96/51/35/562965135.db2.gz IHHOBUNKQLLIIG-MRXNPFEDSA-N 0 0 431.536 4.847 50 10 biogenic IJCARN O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NCCc1ccccc1 ZINC000001180623 568736024 /nfs/dbraw/zinc/73/60/24/568736024.db2.gz ILSUKWIANZRDED-CYVLTUHYSA-N 0 0 445.009 4.680 50 10 IJCARN COc1cccc(NC(=O)CCCN2C(=O)/C(=C/c3ccc(C)cc3)SC2=S)c1 ZINC000001183437 568736164 /nfs/dbraw/zinc/73/61/64/568736164.db2.gz DYZJQSRCGHEDCE-UYRXBGFRSA-N 0 0 426.563 4.624 50 10 IJCARN COc1cccc(C(=O)OCC(=O)c2cc(C)n(-c3ccc(Br)cc3)c2C)c1 ZINC000003291852 568745377 /nfs/dbraw/zinc/74/53/77/568745377.db2.gz PIKNGXMGJGKQSH-UHFFFAOYSA-N 0 0 442.309 4.905 50 10 IJCARN CCCN1C(=O)C(=Cc2ccc(OCc3cccc(F)c3)c(Br)c2)NC1=S ZINC000003662973 568753656 /nfs/dbraw/zinc/75/36/56/568753656.db2.gz JPAYKCWXIYEJJF-BOPFTXTBSA-N 0 0 449.345 4.635 50 10 IJCARN CC(=C\c1ccccc1)/C=C1\SC(=S)N(CCCC(=O)Nc2cc(C)on2)C1=O ZINC000001263797 568775346 /nfs/dbraw/zinc/77/53/46/568775346.db2.gz QIOSKJMSVOPQMK-YYMXQEISSA-N 0 0 427.551 4.549 50 10 IJCARN O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1nc2ccccc2s1 ZINC000001894753 568917869 /nfs/dbraw/zinc/91/78/69/568917869.db2.gz XZZBBBRFVYRPOA-PTNGSMBKSA-N 0 0 445.616 4.978 50 10 IJCARN COc1cc([C@@H]2OC(c3cccc(C)c3O)=NN2C(C)=O)ccc1OCc1ccccc1 ZINC000064567444 568933568 /nfs/dbraw/zinc/93/35/68/568933568.db2.gz ZOLYTYOMTSTJRH-VWLOTQADSA-N 0 0 432.476 4.527 50 10 IJCARN CCOC(=O)N1CCC2(CC1)N=C(c1ccc(F)cc1)C[C@@H](c1cc(Cl)ccc1O)N2 ZINC000065297989 569131850 /nfs/dbraw/zinc/13/18/50/569131850.db2.gz IARJTKLFUICYOX-FQEVSTJZSA-N 0 0 445.922 4.657 50 10 biogenic IJCARN Cc1ccc(N2C(=O)/C(=C/c3ccc(N(C)C)cc3)S(=O)(=O)[C@@H]2c2ccccc2)cc1 ZINC000027521929 569225043 /nfs/dbraw/zinc/22/50/43/569225043.db2.gz MEVABVAPVJZIJB-IVNHJSRESA-N 0 0 432.545 4.562 50 10 IJCARN COc1ccc(Nc2cc(NCC(OC)OC)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000002296575 569268291 /nfs/dbraw/zinc/26/82/91/569268291.db2.gz KXCGKVTVIKTTPW-UHFFFAOYSA-N 0 0 445.475 4.822 50 10 IJCARN CC(C)Oc1ccccc1/C=C1/SC(N2CCN(c3ccc(Cl)cc3)CC2)=NC1=O ZINC000002320537 569274031 /nfs/dbraw/zinc/27/40/31/569274031.db2.gz WAHOTJIQHHEYLH-RCCKNPSSSA-N 0 0 441.984 4.920 50 10 IJCARN COc1cc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccccc4O)=NN32)cc(OC)c1OC ZINC000020070632 569333338 /nfs/dbraw/zinc/33/33/38/569333338.db2.gz UGYATWFQJGRTEH-CLOONOSVSA-N 0 0 432.476 4.660 50 10 IJCARN COc1ccc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccccc4O)=NN32)c(OC)c1 ZINC000020071020 569333537 /nfs/dbraw/zinc/33/35/37/569333537.db2.gz ZFCBJIGQOCQXBZ-CJFMBICVSA-N 0 0 432.476 4.660 50 10 IJCARN COc1cc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4cc(C)ccc4O)=NN32)ccc1O ZINC000020071143 569333566 /nfs/dbraw/zinc/33/35/66/569333566.db2.gz VQGQNQAGLUBZIK-DFBJGRDBSA-N 0 0 432.476 4.666 50 10 IJCARN COc1cccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4cc(OC)ccc4O)=NN32)c1 ZINC000020071338 569333708 /nfs/dbraw/zinc/33/37/08/569333708.db2.gz SOZUXTOOUCMDTD-OFVILXPXSA-N 0 0 432.476 4.660 50 10 IJCARN CSC1=NSC2=NC(=O)/C(=C\c3ccc(-c4ccc(Br)cc4)o3)C(=N)N12 ZINC000020114599 569334749 /nfs/dbraw/zinc/33/47/49/569334749.db2.gz NMHNWTLICRVNFD-GHZHVEGCSA-N 0 0 447.339 4.649 50 10 IJCARN COc1ccc(-n2cccc2/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)cc1 ZINC000020210813 569356246 /nfs/dbraw/zinc/35/62/46/569356246.db2.gz VFFOXEINJTYZKN-FTNSYOLJSA-N 0 0 426.501 4.790 50 10 IJCARN CCOC(=O)N1CCC2(CC1)N=C(c1ccc(Cl)cc1)C[C@H](c1ccccc1O)N2 ZINC000080324896 569362284 /nfs/dbraw/zinc/36/22/84/569362284.db2.gz MBRSEZSMLZBXCR-HXUWFJFHSA-N 0 0 427.932 4.518 50 10 IJCARN CCCCC1=NN2C(=NC(=O)/C(=C\c3cc(C)n(-c4ccccc4OC)c3C)C2=N)S1 ZINC000080348135 569363262 /nfs/dbraw/zinc/36/32/62/569363262.db2.gz BLBPMTHDRYZYKC-XJKKKVNGSA-N 0 0 435.553 4.912 50 10 IJCARN COc1cc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C2CCCC2)cc(O)c1O ZINC000095480636 569373925 /nfs/dbraw/zinc/37/39/25/569373925.db2.gz HETOLXQRWBRBPJ-UHFFFAOYSA-N 0 0 447.447 4.944 50 10 IJCARN CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)c2cc(C)n(-c3ccc(Cl)cc3)c2C)C1=O ZINC000002621403 569411083 /nfs/dbraw/zinc/41/10/83/569411083.db2.gz SGPYOPXZHMGOLX-VWLOTQADSA-N 0 0 449.938 4.788 50 10 IJCARN COc1ccc(N2CCN([C@H](C(=O)Nc3cc(C)ccc3C)c3ccccc3)CC2)cc1 ZINC000057547803 569439572 /nfs/dbraw/zinc/43/95/72/569439572.db2.gz DKMIDVDXGLIMLA-SANMLTNESA-N 0 0 429.564 4.814 50 10 IJCARN CCCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4cccc(C)c4)cc3)C2=N)S1 ZINC000009043628 569497848 /nfs/dbraw/zinc/49/78/48/569497848.db2.gz QHBGXXFYMXTNOE-JRCZNVDKSA-N 0 0 448.548 4.872 50 10 IJCARN CCOC(=O)Cc1ccc(NC(=O)NCc2cc(C)n(-c3ccc(OC)cc3)c2C)cc1 ZINC000009228655 569513630 /nfs/dbraw/zinc/51/36/30/569513630.db2.gz VZHWQNTXPMGBQI-UHFFFAOYSA-N 0 0 435.524 4.530 50 10 IJCARN Cc1cc(/C=C2\C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)c(C)n1-c1ccc(C)cc1C ZINC000009293622 569520320 /nfs/dbraw/zinc/52/03/20/569520320.db2.gz SEECOHGPIPYILP-DEQORODZSA-N 0 0 445.470 4.892 50 10 IJCARN O=C(CN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)N1CCCC[C@@H]1c1cccnc1 ZINC000009433887 569534626 /nfs/dbraw/zinc/53/46/26/569534626.db2.gz MTBVXVAMYRQPPU-LIFICJDPSA-N 0 0 449.601 4.593 50 10 IJCARN CCC1=NN2C(=NC(=O)/C(=C\c3cccn3CCOc3ccc(C(C)(C)C)cc3)C2=N)S1 ZINC000009435000 569534779 /nfs/dbraw/zinc/53/47/79/569534779.db2.gz HIOPLWMGNUPYEA-NEVNILGMSA-N 0 0 449.580 4.894 50 10 IJCARN CCCCC1=NN2C(=NC(=O)/C(=C\c3cccc(OCCOc4ccccc4)c3)C2=N)S1 ZINC000009679279 569559955 /nfs/dbraw/zinc/55/99/55/569559955.db2.gz TWQZNXWPGSSCAL-ANPZMJKASA-N 0 0 448.548 4.954 50 10 IJCARN O=C(OCc1c(F)c(F)c(F)c(F)c1F)c1cccc2c1C(=O)c1ccccc1C2=O ZINC000009813096 569569113 /nfs/dbraw/zinc/56/91/13/569569113.db2.gz NQWSIXLUOQOOTN-UHFFFAOYSA-N 0 0 432.300 4.515 50 10 IJCARN Cc1cc(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)c(C)n1-c1ccccc1 ZINC000009950972 569574446 /nfs/dbraw/zinc/57/44/46/569574446.db2.gz WCEDSGZEBGUBTJ-UHFFFAOYSA-N 0 0 433.489 4.848 50 10 IJCARN COC(=O)C1=C(C(=O)OC)SC(=C2c3cc(C)cc(C)c3NC(C)(C)C2=S)S1 ZINC000006177852 193888465 /nfs/dbraw/zinc/88/84/65/193888465.db2.gz IQMAKIHVZSMXBZ-UHFFFAOYSA-N 0 0 435.592 4.584 50 10 IJCARN CCOc1cc(/C=C2/C(=N)N3C(C)=CSC3=NC2=O)ccc1OC(=O)c1cccc(C)c1 ZINC000012631134 520620942 /nfs/dbraw/zinc/62/09/42/520620942.db2.gz RTEDFTNBJIQLHZ-RQUXIJKASA-N 0 0 447.516 4.780 50 10 IJCARN CCOC(=O)C[C@@H](NC(=O)NCc1cc(C)n(-c2cccc(C)c2)c1C)c1ccccc1 ZINC000020943414 520840702 /nfs/dbraw/zinc/84/07/02/520840702.db2.gz PQPOMNQNEUVMAB-XMMPIXPASA-N 0 0 433.552 4.896 50 10 IJCARN CCN(CC)c1ccc(/C=C2/SC(N3CCN(c4ccc(C)cc4)CC3)=NC2=O)cc1 ZINC000002320310 520879179 /nfs/dbraw/zinc/87/91/79/520879179.db2.gz GTFCOLGRQWQZPD-PTGBLXJZSA-N 0 0 434.609 4.634 50 10 IJCARN CCOC(=O)C[C@H](NC(=O)NCc1cc(C)n(-c2ccc(OC)cc2)c1C)c1ccccc1 ZINC000020943401 520886762 /nfs/dbraw/zinc/88/67/62/520886762.db2.gz OQPTXQOWELMALU-DEOSSOPVSA-N 0 0 449.551 4.596 50 10 IJCARN CCc1ccccc1-n1c(C)cc(/C=C2/C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)c1C ZINC000033916838 521801670 /nfs/dbraw/zinc/80/16/70/521801670.db2.gz LUSDRCFESDEHBS-RKEWLUFOSA-N 0 0 445.470 4.838 50 10 IJCARN CN(C1=NC(=O)/C(=C2/C(=O)Nc3c2cccc3C(F)(F)F)S1)c1ccc(Cl)cc1 ZINC000015016787 522408443 /nfs/dbraw/zinc/40/84/43/522408443.db2.gz PICQKHUYIDJPRA-SQFISAMPSA-N 0 0 437.830 4.788 50 10 IJCARN CN(Cc1ccc(N2CCCCC2)cc1)C(=O)c1ccc(Cl)c(N2CCCC2=O)c1 ZINC000021963679 523262584 /nfs/dbraw/zinc/26/25/84/523262584.db2.gz PNSLRZDAYCSJKV-UHFFFAOYSA-N 0 0 425.960 4.729 50 10 IJCARN COc1ccc(NC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)cc1 ZINC000022419025 524566338 /nfs/dbraw/zinc/56/63/38/524566338.db2.gz RRVFIMDLZBOAFH-VWLOTQADSA-N 0 0 430.552 4.687 50 10 IJCARN COc1cc(/C=C2\SC(NC(C)=O)=NC2=O)ccc1OCc1cccc2ccccc21 ZINC000001125986 555640772 /nfs/dbraw/zinc/64/07/72/555640772.db2.gz WHAHOCZQRKDPAR-XKZIYDEJSA-N 0 0 432.501 4.534 50 10 IJCARN COc1cc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)ccc1OC(=O)c1ccco1 ZINC000001455266 555699935 /nfs/dbraw/zinc/69/99/35/555699935.db2.gz VVGINANEOKGBEW-WOJGMQOQSA-N 0 0 441.486 4.502 50 10 IJCARN COc1cc(/C=C2/SC(=S)N(c3ccc(F)c(Cl)c3)C2=O)cc(OC)c1OC ZINC000002424632 555778036 /nfs/dbraw/zinc/77/80/36/555778036.db2.gz LSSLTFXYNOUWOW-LZYBPNLTSA-N 0 0 439.917 4.911 50 10 IJCARN COc1ccc(C(=O)N[C@H](c2cccc([N+](=O)[O-])c2)c2c(O)ccc3ccccc32)cc1 ZINC000002978811 555871053 /nfs/dbraw/zinc/87/10/53/555871053.db2.gz MPODPTVQPUEVBE-XMMPIXPASA-N 0 0 428.444 4.982 50 10 IJCARN CCCC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4cc(C)ccc4OC)c3C)C2=N)S1 ZINC000005946073 556070486 /nfs/dbraw/zinc/07/04/86/556070486.db2.gz NZHLTNQWTJZNRT-WMUNWQNWSA-N 0 0 435.553 4.830 50 10 IJCARN CCOc1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)cc1 ZINC000008713999 556201456 /nfs/dbraw/zinc/20/14/56/556201456.db2.gz YOOBPKFXALNYDH-AQTBWJFISA-N 0 0 446.981 4.969 50 10 IJCARN COc1cc(/C=C2/SC(=S)N(c3ccccc3C)C2=O)c(Br)cc1O ZINC000009232389 556261668 /nfs/dbraw/zinc/26/16/68/556261668.db2.gz VQJNTDHQCFMOSI-LZYBPNLTSA-N 0 0 436.352 4.878 50 10 IJCARN Cc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cc(Cl)ccc3O)C2=O)cc1 ZINC000013801640 556310497 /nfs/dbraw/zinc/31/04/97/556310497.db2.gz KYJNZPJCXIFMCS-YVLHZVERSA-N 0 0 432.954 4.584 50 10 IJCARN COc1cc(/C=C2/SC(=S)N(C)C2=O)cc(Cl)c1OCCOc1ccccc1 ZINC000013895244 556328687 /nfs/dbraw/zinc/32/86/87/556328687.db2.gz LDYIOSSLTAHBIG-SFQUDFHCSA-N 0 0 435.954 4.637 50 10 IJCARN COc1ccccc1OCCOc1ccc(Cl)cc1/C=C1/SC(=S)N(C)C1=O ZINC000013943542 556340694 /nfs/dbraw/zinc/34/06/94/556340694.db2.gz DCGSTHMABJQKGJ-LDADJPATSA-N 0 0 435.954 4.637 50 10 IJCARN COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)/C1=C\c1cc(C)n(-c2cc(C)ccc2C)c1C ZINC000014010619 556354829 /nfs/dbraw/zinc/35/48/29/556354829.db2.gz LXJMTQWPXZPPAO-MQXJPVLKSA-N 0 0 448.563 4.563 50 10 IJCARN COc1ccc(N(Cc2nc(-c3ccc(OC)c(OC)c3)no2)Cc2ccccc2)cc1 ZINC000028242975 556446485 /nfs/dbraw/zinc/44/64/85/556446485.db2.gz QVNHZGRSLVVRIJ-UHFFFAOYSA-N 0 0 431.492 4.969 50 10 IJCARN CN(C)c1ccc(CN(C(=O)COc2ccc(Br)cc2)c2ccccn2)cc1 ZINC000028287865 556448016 /nfs/dbraw/zinc/44/80/16/556448016.db2.gz RDWHJJMZRGAQOW-UHFFFAOYSA-N 0 0 440.341 4.522 50 10 IJCARN COc1ccc(-c2cc(C(=O)N(Cc3ccco3)Cc3ccc(N(C)C)cc3)no2)cc1 ZINC000028288331 556448256 /nfs/dbraw/zinc/44/82/56/556448256.db2.gz XKKIJSHVAXLABO-UHFFFAOYSA-N 0 0 431.492 4.852 50 10 IJCARN CCCCC1=NN2C(=NC(=O)/C(=C/c3cccn3-c3cc([N+](=O)[O-])ccc3C)C2=N)S1 ZINC000032964197 556586833 /nfs/dbraw/zinc/58/68/33/556586833.db2.gz KYNPKMLDDLTSDK-SAIIIAOYSA-N 0 0 436.497 4.503 50 10 IJCARN CC(C)SC1=NSC2=NC(=O)/C(=C\c3ccc(SCc4ccco4)o3)C(=N)N12 ZINC000032969757 556588741 /nfs/dbraw/zinc/58/87/41/556588741.db2.gz BDFSDQMLDBPIPO-SBPWCSLQSA-N 0 0 432.552 4.883 50 10 IJCARN C[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(I)ccc2O)N3)C1 ZINC000016193301 556589361 /nfs/dbraw/zinc/58/93/61/556589361.db2.gz DQWDDBJOPSWDKP-AYVTZFPOSA-N 0 0 440.306 4.612 50 10 IJCARN CCCCN1C(=O)/C(=C\c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)SC1=S ZINC000016790606 556642742 /nfs/dbraw/zinc/64/27/42/556642742.db2.gz ZHHGIRCRTFGDDU-QGOAFFKASA-N 0 0 442.518 4.815 50 10 IJCARN COc1ccc(N2CCN(c3nccc4ccc(C(=O)N5CCCCCC5)cc43)CC2)cc1 ZINC000065001954 556830247 /nfs/dbraw/zinc/83/02/47/556830247.db2.gz WDUKCDRYMGZFFC-UHFFFAOYSA-N 0 0 444.579 4.586 50 10 IJCARN CCOC(=O)c1c(C)oc2c1c([C@H](c1ccncc1)N1CCOCC1)c(O)c1ccccc21 ZINC000019863878 556934236 /nfs/dbraw/zinc/93/42/36/556934236.db2.gz PEDMWZNWSVYTRY-QHCPKHFHSA-N 0 0 446.503 4.593 50 10 IJCARN Cc1cc(C(=O)N2CCC(C(=O)NCCC(C)C)CC2)c(C)n1-c1ccc(Cl)cc1 ZINC000048324983 557065898 /nfs/dbraw/zinc/06/58/98/557065898.db2.gz YYDKDETYLHWJNU-UHFFFAOYSA-N 0 0 429.992 4.762 50 10 IJCARN O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O ZINC000011326604 557088813 /nfs/dbraw/zinc/08/88/13/557088813.db2.gz SFZBCDFYOFQROI-UHFFFAOYSA-N 0 0 440.333 4.641 50 10 IJCARN Cc1ccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccc(F)cc32)cc1Cl ZINC000049003952 557092004 /nfs/dbraw/zinc/09/20/04/557092004.db2.gz CBPZJGCJRXATIF-UHFFFAOYSA-N 0 0 434.920 4.567 50 10 IJCARN Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(Cc3cc(C(C)C)c(C)cc3O)CC2)c1C ZINC000025718996 557223230 /nfs/dbraw/zinc/22/32/30/557223230.db2.gz POOFMWBDZOKBGQ-UHFFFAOYSA-N 0 0 444.641 4.564 50 10 IJCARN CC(=O)c1ccc(NC(=O)CN2C(=O)C(=CC(C)=Cc3ccccc3)SC2=S)cc1 ZINC000011024266 557274504 /nfs/dbraw/zinc/27/45/04/557274504.db2.gz BPODIEMZYKITCO-HIBZGYDWSA-N 0 0 436.558 4.675 50 10 IJCARN CCC(=O)N1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000001024227 568653110 /nfs/dbraw/zinc/65/31/10/568653110.db2.gz UDMFRWHQBHWIGH-RUZDIDTESA-N 0 0 449.576 4.712 50 10 IJCARN COc1ccc([C@H]2CC(c3ccccc3O)=NN2C(=O)/C=C/c2ccccc2)cc1OC ZINC000001235315 568762290 /nfs/dbraw/zinc/76/22/90/568762290.db2.gz XXGIBAITAVWFPK-OWSFEGEDSA-N 0 0 428.488 4.801 50 10 IJCARN O=C(CN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccc(Cl)c(Cl)c1 ZINC000001262898 568775386 /nfs/dbraw/zinc/77/53/86/568775386.db2.gz TUBWSNIEIDTAPA-QPEQYQDCSA-N 0 0 429.375 4.895 50 10 IJCARN COc1ccc(C2=NN(C(=O)c3ccc(C)cc3)[C@@H](c3ccc(OC)c(OC)c3)C2)c(O)c1 ZINC000001272953 568775773 /nfs/dbraw/zinc/77/57/73/568775773.db2.gz SBVPEQYRVRRQJV-JOCHJYFZSA-N 0 0 446.503 4.718 50 10 IJCARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C)C2=O)cc1F ZINC000001130773 568836574 /nfs/dbraw/zinc/83/65/74/568836574.db2.gz LSWBYFSPXXCFQP-WQRHYEAKSA-N 0 0 425.510 4.518 50 10 IJCARN COc1cc(/C=C2\SC(=S)N(C3CCCCC3)C2=O)cc(Br)c1O ZINC000016194983 568872504 /nfs/dbraw/zinc/87/25/04/568872504.db2.gz BQNSIIWSAGDWIQ-ZROIWOOFSA-N 0 0 428.373 4.697 50 10 IJCARN CC(C)CC1=NN2C(=NC(=O)/C(=C/c3ccc(OCCOc4ccccc4)cc3)C2=N)S1 ZINC000026641772 568905495 /nfs/dbraw/zinc/90/54/95/568905495.db2.gz ZEOYMJWQRMPNDF-NCNWTYLVSA-N 0 0 448.548 4.810 50 10 IJCARN CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2nc3ccccc3s2)SC1=S ZINC000026841761 568917934 /nfs/dbraw/zinc/91/79/34/568917934.db2.gz MMSHKFXRRZZVFT-BOPFTXTBSA-N 0 0 434.571 4.980 50 10 IJCARN COc1cc(C=C2C(=O)OC3(CCCC3)OC2=O)ccc1OCc1ccccc1Cl ZINC000006906986 569106027 /nfs/dbraw/zinc/10/60/27/569106027.db2.gz ZMYZHAAFTSCBES-UHFFFAOYSA-N 0 0 428.868 4.681 50 10 IJCARN N=C1/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N=C2SC(c3ccccc3)=NN21 ZINC000007018019 569118484 /nfs/dbraw/zinc/11/84/84/569118484.db2.gz WTJOAGHHLBJSTO-ZTHFNACSSA-N 0 0 443.444 4.522 50 10 IJCARN Cc1cc2c(N)c(C(=O)OCC(=O)c3ccc4c(c3)OCO4)sc2nc1-c1ccccc1 ZINC000013575512 569155866 /nfs/dbraw/zinc/15/58/66/569155866.db2.gz CMUFZDPJFSIJKU-UHFFFAOYSA-N 0 0 446.484 4.622 50 10 IJCARN Cc1ccc(Sc2ccc(/C=C3\C(=N)N4N=C(C(F)(F)F)SC4=NC3=O)o2)cc1 ZINC000006857643 569159395 /nfs/dbraw/zinc/15/93/95/569159395.db2.gz MCIXODMMNYJSSK-UGENQOIYSA-N 0 0 436.440 4.921 50 10 IJCARN COc1ccc(-c2cc(=O)oc3c2ccc2c3CN(c3ccc(OC)c(OC)c3)CO2)cc1 ZINC000002116686 569182458 /nfs/dbraw/zinc/18/24/58/569182458.db2.gz FFGKCCUNSOQFAT-UHFFFAOYSA-N 0 0 445.471 4.842 50 10 biogenic IJCARN CCCCCCN1C(=O)/C(=C/c2c(NCC(C)C)nc3ccccn3c2=O)SC1=S ZINC000002250920 569213885 /nfs/dbraw/zinc/21/38/85/569213885.db2.gz VSCWENQDALBLKS-LGMDPLHJSA-N 0 0 444.626 4.544 50 10 IJCARN CCCOc1ccc(/C=C2\SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000002355241 569285940 /nfs/dbraw/zinc/28/59/40/569285940.db2.gz BQHWWJSCOGVWGL-QNGOZBTKSA-N 0 0 443.590 4.937 50 10 IJCARN COc1cc(-c2c3oc4c(ccc(O)c4C)c3nc3c2c(=O)[nH]n3C(C)C)cc(O)c1O ZINC000079482021 569330985 /nfs/dbraw/zinc/33/09/85/569330985.db2.gz IYISBLXNSYDCKU-UHFFFAOYSA-N 0 0 435.436 4.718 50 10 IJCARN COc1ccc(O)c(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(OC)c(OC)c2)c1 ZINC000020071246 569333678 /nfs/dbraw/zinc/33/36/78/569333678.db2.gz KTCDYIGBJPZNQM-NBGIEHNGSA-N 0 0 432.476 4.660 50 10 IJCARN COc1ccc(N2CCN([C@H](c3cccs3)[C@@H](C)NC(=O)c3cccs3)CC2)cc1 ZINC000020289548 569359456 /nfs/dbraw/zinc/35/94/56/569359456.db2.gz QULFDIRNXBKOKN-VGSWGCGISA-N 0 0 441.622 4.500 50 10 IJCARN CCC(CC)C1=NN2C(=NC(=O)/C(=C/c3ccc(OC(=O)c4ccco4)cc3)C2=N)S1 ZINC000095471968 569371993 /nfs/dbraw/zinc/37/19/93/569371993.db2.gz PROBVOLUNICVRW-PQYAFMCBSA-N 0 0 436.493 4.554 50 10 IJCARN Cc1cc(C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)c(C)n1-c1ccccc1 ZINC000002634828 569412799 /nfs/dbraw/zinc/41/27/99/569412799.db2.gz BLLFYGLEYPAFKR-UHFFFAOYSA-N 0 0 430.548 4.732 50 10 IJCARN Cc1cc(C(=O)CN2CCC(C(=O)N3CCCCCC3)CC2)c(C)n1-c1ccc(F)cc1 ZINC000057292062 569430488 /nfs/dbraw/zinc/43/04/88/569430488.db2.gz UTYFHFHTADQNNP-UHFFFAOYSA-N 0 0 439.575 4.531 50 10 IJCARN Cc1cc(C(=O)COC(=O)c2ccc(C=O)cc2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000003283068 569443932 /nfs/dbraw/zinc/44/39/32/569443932.db2.gz XMWDPUSRDLWUTQ-UHFFFAOYSA-N 0 0 427.403 4.548 50 10 IJCARN Cc1cc(C(=O)COC(=O)c2cccc(C)c2O)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000003346019 569447114 /nfs/dbraw/zinc/44/71/14/569447114.db2.gz QZQFPCGDNIABME-UHFFFAOYSA-N 0 0 429.419 4.749 50 10 IJCARN O=C(CCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1ccccc1C(F)(F)F ZINC000008820252 569476893 /nfs/dbraw/zinc/47/68/93/569476893.db2.gz SNEMLAXOCZHJQA-GXDHUFHOSA-N 0 0 426.441 4.528 50 10 IJCARN CN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)COc2ccc(Cl)cc2Cl)cc1 ZINC000008846024 569478990 /nfs/dbraw/zinc/47/89/90/569478990.db2.gz UQFXNJSPNDQDOK-IBGZPJMESA-N 0 0 437.367 4.646 50 10 IJCARN COC(=O)C1=C(C)N(Cc2cccnc2)C(=O)/C1=C\c1ccccc1OCc1ccccc1 ZINC000008846784 569479146 /nfs/dbraw/zinc/47/91/46/569479146.db2.gz RSFUETKVZQZSLA-HAHDFKILSA-N 0 0 440.499 4.533 50 10 IJCARN Cn1c(-c2ccccc2)cnc1SCC(=O)c1ccc(CNC(=O)C(C)(C)C)s1 ZINC000039976049 569482104 /nfs/dbraw/zinc/48/21/04/569482104.db2.gz DEVXHSVNHHZXPV-UHFFFAOYSA-N 0 0 427.595 4.786 50 10 IJCARN Cc1cc(C(=O)C(=O)Nc2nnc(-c3ccco3)s2)c(C)n1-c1cccc(Cl)c1 ZINC000009252058 569515973 /nfs/dbraw/zinc/51/59/73/569515973.db2.gz NRRIINUQCBFAOL-UHFFFAOYSA-N 0 0 426.885 4.680 50 10 IJCARN CCN(CC)c1ccc(CNc2nc(-c3cccnc3)nn2C(=O)c2ccc(F)cc2)cc1 ZINC000009288902 569519463 /nfs/dbraw/zinc/51/94/63/569519463.db2.gz RPRXLFBQIDYBCD-UHFFFAOYSA-N 0 0 444.514 4.626 50 10 IJCARN Cc1cc(/C=C2\C(=N)N3N=C(C)SC3=NC2=O)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000009293512 569520243 /nfs/dbraw/zinc/52/02/43/569520243.db2.gz AFIKJEDWPVPZMP-CKCIXMTNSA-N 0 0 431.443 4.752 50 10 IJCARN CCSC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4ccccc4CC)c3C)C2=N)S1 ZINC000009293614 569520308 /nfs/dbraw/zinc/52/03/08/569520308.db2.gz YNEHCJMBURYDNB-OLOAGALHSA-N 0 0 437.594 4.986 50 10 IJCARN Cc1cc(/C=C2\C(=N)N3N=C(c4ccco4)SC3=NC2=O)c(C)n1-c1cc(C)ccc1C ZINC000009307060 569521355 /nfs/dbraw/zinc/52/13/55/569521355.db2.gz IKRIPIFIWHUVKA-SCORJZKRSA-N 0 0 443.532 4.971 50 10 IJCARN CCCC1=NN2C(=NC(=O)/C(=C\c3cccc(OCCOc4cccc(C)c4)c3)C2=N)S1 ZINC000009348439 569524424 /nfs/dbraw/zinc/52/44/24/569524424.db2.gz DXHSWUQJFBBPAI-JRCZNVDKSA-N 0 0 448.548 4.872 50 10 IJCARN Cn1c(-c2ccccc2)cnc1SCC(=O)N1N=C(c2ccco2)C[C@H]1c1ccco1 ZINC000009635233 569554625 /nfs/dbraw/zinc/55/46/25/569554625.db2.gz NMZFHJXNFUUTGX-SFHVURJKSA-N 0 0 432.505 4.743 50 10 IJCARN Cc1cc(C(=O)COC(=O)c2c(F)cccc2Cl)c(C)n1-c1ccc2c(c1)OCO2 ZINC000009663279 569557206 /nfs/dbraw/zinc/55/72/06/569557206.db2.gz HJZBGHQNZIJKMV-UHFFFAOYSA-N 0 0 429.831 4.655 50 10 IJCARN CCN1C(=O)/C(=C/c2ccc(OCCOCCOc3ccc(C)cc3)cc2)SC1=S ZINC000009730562 569564433 /nfs/dbraw/zinc/56/44/33/569564433.db2.gz HADYNTRILZRHBU-PGMHBOJBSA-N 0 0 443.590 4.691 50 10 IJCARN Cc1cc(C(=O)CSc2nnc(NC[C@H]3CCCO3)s2)c(C)n1-c1ccccc1 ZINC000009833928 569570520 /nfs/dbraw/zinc/57/05/20/569570520.db2.gz FZIQGFLNSQQUPC-QGZVFWFLSA-N 0 0 428.583 4.512 50 10 IJCARN CN(C)c1ccc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)cc1 ZINC000000832232 132231381 /nfs/dbraw/zinc/23/13/81/132231381.db2.gz DVPDRKFTVLAGJT-UHFFFAOYSA-N 0 0 427.529 4.501 50 10 IJCARN O=C1N=C(N2CCN(c3cccc(Cl)c3)CC2)SC1=Cc1c[nH]nc1-c1ccccc1 ZINC000001886962 132247404 /nfs/dbraw/zinc/24/74/04/132247404.db2.gz ZRGNFVBUYYAYIY-MOSHPQCFSA-N 0 0 449.967 4.523 50 10 IJCARN CCN(CC)c1ccc(/C=C2/SC(N3CCN(c4ccccc4C)CC3)=NC2=O)cc1 ZINC000002316864 132252072 /nfs/dbraw/zinc/25/20/72/132252072.db2.gz PTCUUYMSLHMDJC-PTGBLXJZSA-N 0 0 434.609 4.634 50 10 IJCARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1ccc2noc(-c3ccccc3)c2c1 ZINC000009743868 132328131 /nfs/dbraw/zinc/32/81/31/132328131.db2.gz JSVCIJZJCDPXNW-UHFFFAOYSA-N 0 0 427.504 4.604 50 10 IJCARN COc1ccc(N2CCN(C(=O)c3ccccc3-c3ncc(-c4ccccc4)o3)CC2)cc1 ZINC000010037815 132334132 /nfs/dbraw/zinc/33/41/32/132334132.db2.gz POHBFDPBSJQQOF-UHFFFAOYSA-N 0 0 439.515 4.980 50 10 IJCARN CC(=C/c1ccccc1)/C=C1\SC(=S)N(c2c(C)n(C)n(-c3ccccc3)c2=O)C1=O ZINC000012139908 519349874 /nfs/dbraw/zinc/34/98/74/519349874.db2.gz GRLMJFOHOMPAJA-UULHFOEUSA-N 0 0 447.585 4.837 50 10 IJCARN CCCC1=NN2C(=NC(=O)/C(=C/c3cccn3-c3ccc(OC)c(Cl)c3)C2=N)S1 ZINC000032964113 519894747 /nfs/dbraw/zinc/89/47/47/519894747.db2.gz QLOIVLKUZOVGBB-DODDZMEZSA-N 0 0 427.917 4.559 50 10 IJCARN CCN1C(=O)/C(=C\c2ccc(OCCOCCOc3cccc(C)c3)cc2)SC1=S ZINC000015768917 521515603 /nfs/dbraw/zinc/51/56/03/521515603.db2.gz LAXQWIJDNISQSO-LTGZKZEYSA-N 0 0 443.590 4.691 50 10 IJCARN CC[C@@H](C1=NN2C(=NC(=O)/C(=C/c3coc4ccccc4c3=O)C2=N)S1)c1ccccc1 ZINC000020332246 522463531 /nfs/dbraw/zinc/46/35/31/522463531.db2.gz SVWISZBRWILCKY-JDXOKHQUSA-N 0 0 442.500 4.606 50 10 IJCARN CN(CCOC12CC3CC(CC(C3)C1)C2)C(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000012414091 522887739 /nfs/dbraw/zinc/88/77/39/522887739.db2.gz BIPBTGRFZUFEQB-UHFFFAOYSA-N 0 0 443.543 4.519 50 10 IJCARN COC(=O)c1[nH]c2cc(OC)ccc2c1/C=C1/SC(=S)N(c2cccc(F)c2)C1=O ZINC000012408057 524023254 /nfs/dbraw/zinc/02/32/54/524023254.db2.gz MJKYXUREXPWFEI-LICLKQGHSA-N 0 0 442.493 4.508 50 10 IJCARN COc1cccc(CN2CCCC[C@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)c1O ZINC000012308621 525936349 /nfs/dbraw/zinc/93/63/49/525936349.db2.gz DAGAVIDSVGJBFC-NRFANRHFSA-N 0 0 433.508 4.581 50 10 IJCARN Cc1cc(/C=C/C(=O)N2CCC[C@@H](c3nnc4n3CCCCC4)C2)c(C)n1-c1ccccc1 ZINC000012637394 526080382 /nfs/dbraw/zinc/08/03/82/526080382.db2.gz LGSNOLPWJZCZNC-WOOPDLCSSA-N 0 0 443.595 4.831 50 10 IJCARN COc1ccc(N2C(=O)/C(=C\c3ccc(N4CCOCC4)cc3)SC2=S)cc1Cl ZINC000009127273 536659436 /nfs/dbraw/zinc/65/94/36/536659436.db2.gz JOURNEYKLUGJAB-XDHOZWIPSA-N 0 0 446.981 4.591 50 10 IJCARN COc1ccc(Br)cc1/C=C1\SC(=S)N(c2ccccc2OC)C1=O ZINC000001136746 555647240 /nfs/dbraw/zinc/64/72/40/555647240.db2.gz OQPUAYKIWXAMPG-YBEGLDIGSA-N 0 0 436.352 4.872 50 10 IJCARN CCc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3nc4ccccc4s3)C2=O)cc1 ZINC000001180387 555671376 /nfs/dbraw/zinc/67/13/76/555671376.db2.gz SGTCGIPUSZNWRO-GZTJUZNOSA-N 0 0 439.587 4.699 50 10 IJCARN CCOc1ccccc1NC(=O)CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S ZINC000001181515 555671936 /nfs/dbraw/zinc/67/19/36/555671936.db2.gz RFYKZCVNMZOIFG-AQTBWJFISA-N 0 0 446.981 4.969 50 10 IJCARN COc1ccc(NC(=O)CCCN2C(=O)/C(=C\c3ccc(C)cc3)SC2=S)cc1 ZINC000001183160 555672842 /nfs/dbraw/zinc/67/28/42/555672842.db2.gz DQJLSEDAKJKAHD-XMHGGMMESA-N 0 0 426.563 4.624 50 10 IJCARN CCN(CC)c1ccc(N2C(=O)/C(=C/c3ccc(C(=O)OC)cc3)SC2=S)cc1 ZINC000001209085 555681644 /nfs/dbraw/zinc/68/16/44/555681644.db2.gz QCOSNGJVGLEOGW-RGEXLXHISA-N 0 0 426.563 4.725 50 10 IJCARN O=C1/C(=C/c2ccc(I)o2)SC(=S)N1c1ccc(Cl)cc1 ZINC000001210459 555682255 /nfs/dbraw/zinc/68/22/55/555682255.db2.gz LZASMOFFLUUQDX-XFFZJAGNSA-N 0 0 447.706 4.943 50 10 IJCARN CCCCSc1nnc2c(n1)O[C@@H](c1ccc(N(C)C)cc1)N(C(C)=O)c1ccccc1-2 ZINC000002094218 555741761 /nfs/dbraw/zinc/74/17/61/555741761.db2.gz JXTHBCDGFFAWGG-QHCPKHFHSA-N 0 0 449.580 4.941 50 10 IJCARN COCCN1C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)c(Cl)c2)SC1=S ZINC000002953670 555866443 /nfs/dbraw/zinc/86/64/43/555866443.db2.gz DMPPYHJEYJCRNM-WQRHYEAKSA-N 0 0 437.945 4.906 50 10 IJCARN COc1ccc2c3ccc(OCC(=O)c4ccc(Br)cc4)cc3oc(=O)c2c1 ZINC000002994299 555875718 /nfs/dbraw/zinc/87/57/18/555875718.db2.gz LVLHWLPOQXRKEG-UHFFFAOYSA-N 0 0 439.261 4.979 50 10 IJCARN Cc1ccc(OCCOCCOc2ccc(/C=C3/SC(=S)N(C)C3=O)cc2)cc1C ZINC000002959419 556151019 /nfs/dbraw/zinc/15/10/19/556151019.db2.gz IIITXRLLMZBVSY-RCCKNPSSSA-N 0 0 443.590 4.609 50 10 IJCARN CCCC1=NN2C(=NC(=O)/C(=C\c3cccc(OCCOc4ccccc4)c3)C2=N)S1 ZINC000008453008 556183464 /nfs/dbraw/zinc/18/34/64/556183464.db2.gz ZMTUNRGUOPTZAN-VFUAYVBFSA-N 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CCOc1cc(/C=C2\C(=N)N3N=C([C@H](CC)c4ccccc4)SC3=NC2=O)ccc1O ZINC000013940908 556338232 /nfs/dbraw/zinc/33/82/32/556338232.db2.gz JBPXUODMBAZFAP-LBANZCJYSA-N 0 0 434.521 4.604 50 10 IJCARN O=C1/C(=C/c2ccc(Br)c([N+](=O)[O-])c2)SC(=S)N1C1CCCCC1 ZINC000013940862 556338252 /nfs/dbraw/zinc/33/82/52/556338252.db2.gz DPKSPQQUYUXLGF-ZROIWOOFSA-N 0 0 427.345 4.891 50 10 IJCARN Cc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccccc1Br ZINC000014010172 556354805 /nfs/dbraw/zinc/35/48/05/556354805.db2.gz JIOFJPKCRVKJBL-CPNJWEJPSA-N 0 0 436.309 4.954 50 10 IJCARN COc1ccc(N2CCN([C@@H](C)C(=O)Nc3ccc(Cl)cc3C(F)(F)F)CC2)cc1 ZINC000032797163 556362712 /nfs/dbraw/zinc/36/27/12/556362712.db2.gz PJATVNXXHYCUNP-AWEZNQCLSA-N 0 0 441.881 4.517 50 10 IJCARN CC(C)c1noc(-c2ccc(OCC(=O)NCc3ccc(N4CCCCC4)cc3)cc2)n1 ZINC000032578926 556406099 /nfs/dbraw/zinc/40/60/99/556406099.db2.gz GTSSANQXIMWXSL-UHFFFAOYSA-N 0 0 434.540 4.546 50 10 IJCARN O=C(Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)c1cc2cc([N+](=O)[O-])ccc2s1 ZINC000011026174 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CC1CCN(C(=O)C2=CN(c3ccc(F)c(Cl)c3)c3ccccc3S2(=O)=O)CC1 ZINC000049003814 557091990 /nfs/dbraw/zinc/09/19/90/557091990.db2.gz SGBHDFHLIXMSSF-UHFFFAOYSA-N 0 0 434.920 4.504 50 10 IJCARN COc1cccc(O)c1CN1CCCC[C@H]1C(=O)Nc1ccc(Oc2ccccc2)nc1 ZINC000023580658 557099495 /nfs/dbraw/zinc/09/94/95/557099495.db2.gz QCTZALXUMBFNQX-NRFANRHFSA-N 0 0 433.508 4.581 50 10 IJCARN COc1ccc(N2CCn3c(nc4ccccc43)C2)cc1NC(=O)CCc1ccccc1 ZINC000033320596 557103889 /nfs/dbraw/zinc/10/38/89/557103889.db2.gz WOLDEZDJKHIPPW-UHFFFAOYSA-N 0 0 426.520 4.636 50 10 IJCARN CC1=CSC2=NC(=O)/C(=C/c3ccc(OCCOc4ccccc4)c(Cl)c3)C(=N)N12 ZINC000049589748 557116638 /nfs/dbraw/zinc/11/66/38/557116638.db2.gz WFPBQHOJIXEUQI-PUYZJMEQSA-N 0 0 439.924 4.965 50 10 IJCARN CCc1ccccc1NC=C1C(=O)N(c2ccc(I)cc2)N=C1C ZINC000097944372 557230091 /nfs/dbraw/zinc/23/00/91/557230091.db2.gz HOEAEDWGVLICEA-ATVHPVEESA-N 0 0 431.277 4.572 50 10 IJCARN CCN(CC)S(=O)(=O)c1ccc(NN=C2C=C(C)C=C(Br)C2=O)cc1 ZINC000100014521 557237311 /nfs/dbraw/zinc/23/73/11/557237311.db2.gz XGCOJPQJVQGWSR-FMQUCBEESA-N 0 0 426.336 4.909 50 10 IJCARN COC(=O)c1cc2ccccc2c(CN(C)Cc2nc3ccccc3n2C(F)F)c1O ZINC000027536275 557264458 /nfs/dbraw/zinc/26/44/58/557264458.db2.gz FMZIFIMUGDJZDQ-UHFFFAOYSA-N 0 0 425.435 4.709 50 10 IJCARN CCOC(=O)/C=C(/C)N1N=C2c3cc(OC)ccc3CC[C@@H]2[C@@H]1c1ccc(N(C)C)cc1 ZINC000102279225 557300905 /nfs/dbraw/zinc/30/09/05/557300905.db2.gz ZLNBCBAEJXUTSZ-ZTUFANDCSA-N 0 0 433.552 4.552 50 10 IJCARN Cc1cccc(OCCOc2ccc(/C=C3\C(=N)N4N=C(C(C)C)SC4=NC3=O)cc2)c1 ZINC000102638234 557360718 /nfs/dbraw/zinc/36/07/18/557360718.db2.gz XMWJHYJOTAMWAD-BJRGRWSZSA-N 0 0 448.548 4.728 50 10 IJCARN O=C1/C(=C/c2cc3c(cc2Br)OCO3)SC(=S)N1Cc1ccccc1 ZINC000103329698 557433734 /nfs/dbraw/zinc/43/37/34/557433734.db2.gz GMDJNRHUAYGPNT-APSNUPSMSA-N 0 0 434.336 4.579 50 10 IJCARN Cc1c(C(=O)C(F)(F)F)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1 ZINC000003814545 562938462 /nfs/dbraw/zinc/93/84/62/562938462.db2.gz DITSXUUEJDNZAX-UHFFFAOYSA-N 0 0 425.403 4.740 50 10 IJCARN COc1ccc(-n2c(C)cc(C(=O)CSc3nnc(-c4ccoc4C)n3C)c2C)cc1 ZINC000004058036 562941391 /nfs/dbraw/zinc/94/13/91/562941391.db2.gz SDFCUWYLNZJSBK-UHFFFAOYSA-N 0 0 436.537 4.775 50 10 IJCARN Cc1cc(C(=O)CSc2nnnn2-c2ccccc2)c(C)n1-c1ccc(F)c(Cl)c1 ZINC000000947692 568643872 /nfs/dbraw/zinc/64/38/72/568643872.db2.gz WXSWNEKSCIIRMM-UHFFFAOYSA-N 0 0 441.919 4.837 50 10 IJCARN COC(=O)C1=C(C)N(c2cccc(Cl)c2)C(=O)/C1=C\c1cccc(Br)c1 ZINC000000980828 568648750 /nfs/dbraw/zinc/64/87/50/568648750.db2.gz SGUHYKUXWHHKMF-YVLHZVERSA-N 0 0 432.701 4.980 50 10 IJCARN CCN(CC)c1ccc(N2C(=O)/C(=C/c3ccc(OC)cc3OC)SC2=S)cc1 ZINC000001247394 568774841 /nfs/dbraw/zinc/77/48/41/568774841.db2.gz MWXIBAQTCDXOKX-MOSHPQCFSA-N 0 0 428.579 4.956 50 10 IJCARN Cc1cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)c(C)n1-c1ccccc1 ZINC000001410431 568787919 /nfs/dbraw/zinc/78/79/19/568787919.db2.gz FMTBSWKLEKAHBC-XSFVSMFZSA-N 0 0 433.558 4.640 50 10 IJCARN CCOc1ccc(-n2c(C)cc(C=C3C(=O)NC(=S)N(Cc4ccco4)C3=O)c2C)cc1 ZINC000085421477 568819692 /nfs/dbraw/zinc/81/96/92/568819692.db2.gz QBYCJLCVIUMNAE-BKUYFWCQSA-N 0 0 449.532 4.753 50 10 IJCARN Cc1csc(NC(=O)CCCCCN2C(=O)/C(=C/c3cccs3)SC2=S)n1 ZINC000001805193 568908637 /nfs/dbraw/zinc/90/86/37/568908637.db2.gz VZSQMHKFKGQYIF-UVTDQMKNSA-N 0 0 437.637 4.913 50 10 IJCARN CCC(=O)N1CCc2cc(-c3ccc(C(=O)NCc4ccc(N(C)C)cc4)cc3)ccc21 ZINC000065026892 569089968 /nfs/dbraw/zinc/08/99/68/569089968.db2.gz MPKALQDYWLIAFL-UHFFFAOYSA-N 0 0 427.548 4.649 50 10 IJCARN CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(OC)cc3)C2=O)cc1 ZINC000002277274 569217855 /nfs/dbraw/zinc/21/78/55/569217855.db2.gz SMZJJUICGYCHBL-HKWRFOASSA-N 0 0 440.590 4.878 50 10 IJCARN COc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OCCOc1ccc(C)c(C)c1 ZINC000027531631 569266111 /nfs/dbraw/zinc/26/61/11/569266111.db2.gz ZYPMCHPPMPSRHO-DEDYPNTBSA-N 0 0 429.563 4.601 50 10 IJCARN CCOc1c(Br)cc(/C=C2/C=C(c3ccc(OC)cc3)OC2=O)cc1OC ZINC000013371356 569314903 /nfs/dbraw/zinc/31/49/03/569314903.db2.gz LOIQBXBQRNGYPU-DHDCSXOGSA-N 0 0 431.282 4.846 50 10 IJCARN N=C1/C(=C/c2ccc(OCc3ccccc3)c(Br)c2)C(=O)N=C2SC=CN21 ZINC000020032273 569332510 /nfs/dbraw/zinc/33/25/10/569332510.db2.gz FTKFXHNQYABKRG-HUHIGAQKSA-N 0 0 440.322 4.805 50 10 IJCARN COc1ccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccccc4O)=NN32)c(OC)c1 ZINC000020071011 569333507 /nfs/dbraw/zinc/33/35/07/569333507.db2.gz ZFCBJIGQOCQXBZ-CPJSRVTESA-N 0 0 432.476 4.660 50 10 IJCARN COc1ccc(O)c(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cc(OC)ccc2OC)c1 ZINC000020071275 569333655 /nfs/dbraw/zinc/33/36/55/569333655.db2.gz LAXYJJGUPRLGQC-PXDATVDWSA-N 0 0 432.476 4.660 50 10 IJCARN COc1cccc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4cc(OC)ccc4O)=NN32)c1 ZINC000020071346 569333713 /nfs/dbraw/zinc/33/37/13/569333713.db2.gz SOZUXTOOUCMDTD-PXDATVDWSA-N 0 0 432.476 4.660 50 10 IJCARN COc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020236334 569357354 /nfs/dbraw/zinc/35/73/54/569357354.db2.gz DITCJLQCOYGAKI-WNDUKTEYSA-N 0 0 437.883 4.686 50 10 IJCARN CC1=CC2=NC(=O)/C(=C\c3ccc(OCCCOc4ccccc4Cl)cc3)C(=N)N2O1 ZINC000020236442 569357379 /nfs/dbraw/zinc/35/73/79/569357379.db2.gz CGAYTDXZWJTHLV-ZWEMGWPWSA-N 0 0 437.883 4.638 50 10 IJCARN CCOc1ccc(-n2c(C)cc(C=C3C(=O)NC(=S)N(Cc4ccco4)C3=O)c2C)cc1 ZINC000096562397 569401129 /nfs/dbraw/zinc/40/11/29/569401129.db2.gz QBYCJLCVIUMNAE-FYJGNVAPSA-N 0 0 449.532 4.753 50 10 IJCARN CCc1cc(C)cc(OCCOc2ccc(/C=C3/SC(=S)N(C)C3=O)cc2OC)c1 ZINC000002958980 569432482 /nfs/dbraw/zinc/43/24/82/569432482.db2.gz VMNOMNLJPGMNCT-KGENOOAVSA-N 0 0 443.590 4.855 50 10 IJCARN O=C(CCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1ccc(Cl)c(Cl)c1 ZINC000008820256 569477048 /nfs/dbraw/zinc/47/70/48/569477048.db2.gz VKWCORGQPXYDKL-NTEUORMPSA-N 0 0 427.334 4.816 50 10 IJCARN COc1ccc(/C=C2/C(=N)N3N=C(CCC4CCCCC4)SC3=NC2=O)cc1OC ZINC000009191824 569510701 /nfs/dbraw/zinc/51/07/01/569510701.db2.gz CRYSGVVGCKVGCV-NTCRLEKGSA-N 0 0 426.542 4.683 50 10 IJCARN CSC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4ccc(Cl)cc4C)c3C)C2=N)S1 ZINC000009291273 569519844 /nfs/dbraw/zinc/51/98/44/569519844.db2.gz DYPPKJAMPKFRTN-WKWHHHHXSA-N 0 0 443.985 4.996 50 10 IJCARN CCC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4cc(Cl)ccc4OC)c3C)C2=N)S1 ZINC000009291441 569519872 /nfs/dbraw/zinc/51/98/72/569519872.db2.gz DAIPJTPKFQBRSW-DALCUZTNSA-N 0 0 441.944 4.785 50 10 IJCARN CCCCC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4ccccc4OC)c3C)C2=N)S1 ZINC000009309675 569521620 /nfs/dbraw/zinc/52/16/20/569521620.db2.gz BLBPMTHDRYZYKC-DZLJMLGJSA-N 0 0 435.553 4.912 50 10 IJCARN Cn1c(-c2ccccc2)cnc1SCC(=O)N1N=C(c2ccco2)C[C@@H]1c1ccco1 ZINC000009635234 569554621 /nfs/dbraw/zinc/55/46/21/569554621.db2.gz NMZFHJXNFUUTGX-GOSISDBHSA-N 0 0 432.505 4.743 50 10 IJCARN Cc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3nc4ccccc4s3)C2=O)cc1 ZINC000001783872 569584081 /nfs/dbraw/zinc/58/40/81/569584081.db2.gz NDPPYIKXKSFSSA-ATVHPVEESA-N 0 0 439.587 4.835 50 10 IJCARN COc1ccc(Nc2cc(N3CCOCC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000002457265 132254555 /nfs/dbraw/zinc/25/45/55/132254555.db2.gz KAOMNBLWDFJENB-UHFFFAOYSA-N 0 0 427.460 4.628 50 10 IJCARN CCOC(=O)C1CCN(c2cc(NCC(C)C)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000009641661 132324398 /nfs/dbraw/zinc/32/43/98/132324398.db2.gz QGOJVOLMWOSAPG-UHFFFAOYSA-N 0 0 447.535 4.887 50 10 IJCARN CCOc1ccccc1-n1c(C)cc(/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)c1C ZINC000035103789 521442868 /nfs/dbraw/zinc/44/28/68/521442868.db2.gz NGCLGKMKNVYXIY-WPTKKBASSA-N 0 0 435.553 4.768 50 10 IJCARN COc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OCCOc1cc(C)cc(C)c1 ZINC000022229142 521973496 /nfs/dbraw/zinc/97/34/96/521973496.db2.gz YTZYHVLZGFQSPI-MOSHPQCFSA-N 0 0 429.563 4.601 50 10 IJCARN COc1cc(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)c(N2CCOCC2)cc1OC ZINC000020496354 522723554 /nfs/dbraw/zinc/72/35/54/522723554.db2.gz KBEGLMFXAYBQLP-UHFFFAOYSA-N 0 0 442.899 4.706 50 10 IJCARN COCCCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OC)c2)SC1=S ZINC000033431637 523271638 /nfs/dbraw/zinc/27/16/38/523271638.db2.gz KWVGXJHNAXATND-XSFVSMFZSA-N 0 0 429.563 4.512 50 10 IJCARN Cc1cc(C)n(-c2ccc(SCC(=O)c3cc(C)n(-c4ccccc4F)c3C)nn2)n1 ZINC000014706500 524491570 /nfs/dbraw/zinc/49/15/70/524491570.db2.gz ZASPWMVFJKFDJQ-UHFFFAOYSA-N 0 0 435.528 4.801 50 10 IJCARN Cc1ccc(-c2cc(C(=O)N(Cc3ccc(N(C)C)cc3)C[C@@H]3CCCO3)no2)cc1C ZINC000021524279 525717002 /nfs/dbraw/zinc/71/70/02/525717002.db2.gz ZYBDADWGRHACFD-QHCPKHFHSA-N 0 0 433.552 4.846 50 10 IJCARN Cc1cc(/C=C2\SC(=S)N(c3cccnc3)C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000012729358 526093883 /nfs/dbraw/zinc/09/38/83/526093883.db2.gz NLGWFKSJVLQOBA-GRSHGNNSSA-N 0 0 436.518 4.803 50 10 IJCARN O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccccc1C(F)(F)F ZINC000015037721 526475917 /nfs/dbraw/zinc/47/59/17/526475917.db2.gz NWGFTHVRPIGIRM-UVTDQMKNSA-N 0 0 442.509 4.997 50 10 IJCARN O=C(CN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)Nc1nc2ccccc2s1 ZINC000015799902 526706500 /nfs/dbraw/zinc/70/65/00/526706500.db2.gz IHFSOWOVASNCNU-OQLLNIDSSA-N 0 0 445.978 4.790 50 10 IJCARN O=C1N=C(Nc2cccc(C(F)(F)F)c2)SC1=Cc1ccc(N2CCOCC2)cc1 ZINC000021313390 527045385 /nfs/dbraw/zinc/04/53/85/527045385.db2.gz HUSQTHXFDPVPBW-LDADJPATSA-N 0 0 433.455 4.624 50 10 IJCARN O=C1NC(=S)S/C1=C\c1cn(-c2ccccc2)nc1-c1cccc(Br)c1 ZINC000012619481 527057684 /nfs/dbraw/zinc/05/76/84/527057684.db2.gz LOOXVEGUADEFGW-YBEGLDIGSA-N 0 0 442.363 4.791 50 10 IJCARN COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2cc(Br)ccc2O)cc1 ZINC000002223037 536665783 /nfs/dbraw/zinc/66/57/83/536665783.db2.gz DJDDZGKWOFDIBY-HXUWFJFHSA-N 0 0 425.282 4.934 50 10 IJCARN CCC(=O)Oc1ccc(/C=C2\C(=O)N(c3cccc(Br)c3)N=C2C)cc1OC ZINC000000707858 555545422 /nfs/dbraw/zinc/54/54/22/555545422.db2.gz ZSXZGIUXNXLQSS-YVLHZVERSA-N 0 0 443.297 4.579 50 10 IJCARN COc1ccc2c3ccc(OCC(=O)c4ccc(N5CCCC5)cc4)cc3oc(=O)c2c1 ZINC000001118521 555635820 /nfs/dbraw/zinc/63/58/20/555635820.db2.gz ZXSZNBPCHPFCSE-UHFFFAOYSA-N 0 0 429.472 4.817 50 10 IJCARN COc1ccc(CN2C(=O)/C(=C/c3cc(OC)c(OC)cc3Cl)SC2=S)cc1 ZINC000001161506 555662096 /nfs/dbraw/zinc/66/20/96/555662096.db2.gz MWNOAJZOHJDJHK-NVMNQCDNSA-N 0 0 435.954 4.767 50 10 IJCARN COc1ccccc1NC(=O)CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S ZINC000001182970 555672822 /nfs/dbraw/zinc/67/28/22/555672822.db2.gz OKUHSDVSEMZWJS-AQTBWJFISA-N 0 0 446.981 4.969 50 10 IJCARN O=C(NN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=S)c1ccccc1O ZINC000001210291 555681852 /nfs/dbraw/zinc/68/18/52/555681852.db2.gz PBAYWIFVQBZAFS-AUWJEWJLSA-N 0 0 425.318 4.881 50 10 IJCARN CCOc1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccc(CC)cc3)SC2=S)cc1 ZINC000001218284 555684828 /nfs/dbraw/zinc/68/48/28/555684828.db2.gz FWTNGYBQESUAMV-HKWRFOASSA-N 0 0 440.590 4.878 50 10 IJCARN CCCCN1C(=O)/C(=C/C=C2/Sc3ccc(Cl)cc3N2CCO)SC1=S ZINC000034703082 555821374 /nfs/dbraw/zinc/82/13/74/555821374.db2.gz GXJGDBUMSLUWNF-NFKAIRTRSA-N 0 0 427.016 4.630 50 10 IJCARN COc1cccc(C=C2SC(=S)NC2=O)c1OCCCOc1cc(C)cc(C)c1 ZINC000002874076 555851071 /nfs/dbraw/zinc/85/10/71/555851071.db2.gz KWUKXSZLGOCHGD-CPNJWEJPSA-N 0 0 429.563 4.649 50 10 IJCARN CCN1C(=O)/C(=C\c2cccc(OCCCOc3ccccc3OC)c2)SC1=S ZINC000006470617 556090375 /nfs/dbraw/zinc/09/03/75/556090375.db2.gz MOLHYVXEUDZQRQ-HMMYKYKNSA-N 0 0 429.563 4.764 50 10 IJCARN O=C1C(=CNc2cc(Cl)ccc2O)C(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1 ZINC000006974329 556112225 /nfs/dbraw/zinc/11/22/25/556112225.db2.gz OBRQBBSTFVDIGI-UHFFFAOYSA-N 0 0 445.947 4.798 50 10 IJCARN COc1cc(/C=C2/C(C)=NN(c3ccccc3)C2=O)ccc1OCC(=O)Nc1ccccc1 ZINC000008453062 556183817 /nfs/dbraw/zinc/18/38/17/556183817.db2.gz GYMDKMPTECUYCK-JCMHNJIXSA-N 0 0 441.487 4.519 50 10 IJCARN COc1cc(/C=C2/SC(=S)N(c3ccccc3C)C2=O)cc(Br)c1O ZINC000009232380 556261683 /nfs/dbraw/zinc/26/16/83/556261683.db2.gz IHQIASNNSLPAOU-OQLLNIDSSA-N 0 0 436.352 4.878 50 10 IJCARN COc1cc(C=C2SC(=S)NC2=O)cc(Cl)c1OC[C@H](C)COc1ccccc1 ZINC000013894287 556328285 /nfs/dbraw/zinc/32/82/85/556328285.db2.gz SKPPWZMHSUYYSZ-HVOBPNNYSA-N 0 0 449.981 4.931 50 10 IJCARN Cc1cc(/C=C2/C(=N)N3N=C(c4ccccc4)SC3=NC2=O)c(C)n1-c1ccccc1 ZINC000013898117 556330285 /nfs/dbraw/zinc/33/02/85/556330285.db2.gz QSBMXGSNTSEFCU-OEMPCWLZSA-N 0 0 425.517 4.762 50 10 IJCARN COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)/C1=C\c1cc(C)n(-c2ccc(C)cc2C)c1C ZINC000014009237 556354222 /nfs/dbraw/zinc/35/42/22/556354222.db2.gz DWCZXGFAGVCRSU-MQXJPVLKSA-N 0 0 448.563 4.563 50 10 IJCARN CCOC(=O)Cc1csc(SCC(=O)c2cc(C)n(-c3ccc(C)cc3)c2C)n1 ZINC000014358052 556414216 /nfs/dbraw/zinc/41/42/16/556414216.db2.gz CUFOLCMDIAKUCZ-UHFFFAOYSA-N 0 0 428.579 4.940 50 10 IJCARN Cc1cc(C(=O)COC(=O)c2ccc(F)cc2Cl)c(C)n1-c1ccc2c(c1)OCO2 ZINC000013141946 556487253 /nfs/dbraw/zinc/48/72/53/556487253.db2.gz MEIJWWSOKXOYSQ-UHFFFAOYSA-N 0 0 429.831 4.655 50 10 IJCARN COc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)ccc1OC(=O)c1ccco1 ZINC000013424014 556505610 /nfs/dbraw/zinc/50/56/10/556505610.db2.gz VVGINANEOKGBEW-WQRHYEAKSA-N 0 0 441.486 4.502 50 10 IJCARN CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2Cl)C(=O)N2CCCCCC2)cc1 ZINC000013658905 556546703 /nfs/dbraw/zinc/54/67/03/556546703.db2.gz RFSKSWFLZKBTAR-OQKWZONESA-N 0 0 425.960 4.580 50 10 IJCARN CCc1ccc(OCCCOc2c(/C=C3/SC(=S)N(C)C3=O)cccc2OC)cc1 ZINC000015857122 556557893 /nfs/dbraw/zinc/55/78/93/556557893.db2.gz IXUAGQOUWJTOIV-HMMYKYKNSA-N 0 0 443.590 4.937 50 10 IJCARN CC(C)C1=NN2C(=NC(=O)/C(=C/c3cccn3-c3ccc(Br)cc3)C2=N)S1 ZINC000032964372 556586589 /nfs/dbraw/zinc/58/65/89/556586589.db2.gz ISNVTDLHXMHXBY-GDXBMZNVSA-N 0 0 442.342 4.515 50 10 IJCARN COc1cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc(Br)c1O ZINC000016194985 556589864 /nfs/dbraw/zinc/58/98/64/556589864.db2.gz KZMXZLLPDVNSFW-DHDCSXOGSA-N 0 0 436.352 4.565 50 10 IJCARN Cc1cc(N2C(=S)NC(C)(C)C[C@@]2(C)c2ccc(O)cc2O)ccc1Br ZINC000016667659 556621576 /nfs/dbraw/zinc/62/15/76/556621576.db2.gz NQSSGIRYLZCZDC-FQEVSTJZSA-N 0 0 435.387 4.947 50 10 IJCARN CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C(F)(F)F)oc2c(C[NH+](C)C)c1[O-] ZINC000013512633 556667289 /nfs/dbraw/zinc/66/72/89/556667289.db2.gz OGAZDSQMCUMXHE-UHFFFAOYSA-N 0 0 449.425 4.580 50 10 IJCARN COc1cc([C@H](Nc2cc(C)ccn2)c2ccc3cccnc3c2O)cc(OC)c1OC ZINC000018190456 556686147 /nfs/dbraw/zinc/68/61/47/556686147.db2.gz GLZASMPNEJWGLZ-QFIPXVFZSA-N 0 0 431.492 4.871 50 10 IJCARN COCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S ZINC000019833464 556927310 /nfs/dbraw/zinc/92/73/10/556927310.db2.gz VDOSKXGHMQUGMN-HMMYKYKNSA-N 0 0 435.574 4.777 50 10 IJCARN COC(=O)Cn1cc(/C=C2\SC(=S)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000033314207 557098610 /nfs/dbraw/zinc/09/86/10/557098610.db2.gz ODTDYOLJOWFVQL-ZDLGFXPLSA-N 0 0 442.949 4.874 50 10 IJCARN CCOC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(OC(C)=O)cc1OC(C)=O)N2 ZINC000000662162 557131229 /nfs/dbraw/zinc/13/12/29/557131229.db2.gz RGBNOSSQZDJADT-YDIMBITNSA-N 0 0 435.476 4.540 50 10 IJCARN Cn1c(-c2ccccc2)cnc1SCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000024975894 557184579 /nfs/dbraw/zinc/18/45/79/557184579.db2.gz XPQRQDPKGPDBLQ-HXUWFJFHSA-N 0 0 449.576 4.704 50 10 IJCARN CCOC(=O)c1c2c(sc1N=Cc1c(C)[n-]n(-c3ccc(OC)cc3)c1=O)CCCC2 ZINC000101113111 557256192 /nfs/dbraw/zinc/25/61/92/557256192.db2.gz PGBFBJWRSSODBZ-QGOAFFKASA-N 0 0 439.537 4.531 50 10 IJCARN CCCC[NH+](CCCC)Cc1c(=O)n(C(=O)c2ccc(C)cc2)[n-]c1-c1ccccc1O ZINC000100721696 557271184 /nfs/dbraw/zinc/27/11/84/557271184.db2.gz KVBFMUCZUOFVSM-JOCHJYFZSA-N 0 0 435.568 4.606 50 10 IJCARN CCc1cccc(N2C=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccc(Cl)cc32)c1 ZINC000033283211 557331838 /nfs/dbraw/zinc/33/18/38/557331838.db2.gz VFNBSPXSTFYQNO-UHFFFAOYSA-N 0 0 444.984 4.928 50 10 IJCARN COc1ccc(OCCCOc2ccc(/C=C3\C(=N)N4C=C(C)SC4=NC3=O)cc2)cc1 ZINC000103750084 557441482 /nfs/dbraw/zinc/44/14/82/557441482.db2.gz CRVJQWPLZKUCFX-TZYNAGIUSA-N 0 0 449.532 4.710 50 10 IJCARN CCc1c(C)c2ccc([O-])c(C[NH+]3CCN(c4cc(Cl)ccc4C)CC3)c2oc1=O ZINC000058104624 563143424 /nfs/dbraw/zinc/14/34/24/563143424.db2.gz JFVRPPLYXUDBJP-UHFFFAOYSA-N 0 0 426.944 4.653 50 10 IJCARN COc1ccc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1Br ZINC000001166859 568664932 /nfs/dbraw/zinc/66/49/32/568664932.db2.gz SVGHABMTNCREGU-ATVHPVEESA-N 0 0 434.380 4.902 50 10 IJCARN COc1cccc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)c1 ZINC000001182550 568736195 /nfs/dbraw/zinc/73/61/95/568736195.db2.gz ZYCAXVWIQZVWLS-BOPFTXTBSA-N 0 0 432.954 4.579 50 10 IJCARN O=C(CCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1ccc(Br)cc1 ZINC000001235919 568762322 /nfs/dbraw/zinc/76/23/22/568762322.db2.gz DHANWACYGBCXNM-VBKFSLOCSA-N 0 0 447.379 4.679 50 10 IJCARN CC(=C\c1ccccc1)/C=C1\SC(=S)N(c2c(C)n(C)n(-c3ccccc3)c2=O)C1=O ZINC000001236533 568770887 /nfs/dbraw/zinc/77/08/87/568770887.db2.gz GRLMJFOHOMPAJA-GEZYKDBCSA-N 0 0 447.585 4.837 50 10 IJCARN CC1(C)CCC[N@H+](Cc2c([O-])ccc3c2oc(N)c(-c2nc4ccccc4s2)c3=O)C1 ZINC000001246578 568774915 /nfs/dbraw/zinc/77/49/15/568774915.db2.gz QCJMYFCZFFUWDZ-UHFFFAOYSA-N 0 0 435.549 4.980 50 10 IJCARN O=C(CN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccccc1C(F)(F)F ZINC000001255688 568775023 /nfs/dbraw/zinc/77/50/23/568775023.db2.gz TYJIPIMYRSJYKM-JYRVWZFOSA-N 0 0 428.482 4.607 50 10 IJCARN CCCCc1ccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccc(F)cc32)cc1 ZINC000263615042 568775811 /nfs/dbraw/zinc/77/58/11/568775811.db2.gz AGISJMPMJRNLSZ-UHFFFAOYSA-N 0 0 442.556 4.948 50 10 IJCARN COc1ccc(N2CCN(C(=O)c3ccc4noc(-c5ccc(F)cc5)c4c3)CC2)cc1 ZINC000015785157 568830056 /nfs/dbraw/zinc/83/00/56/568830056.db2.gz ZXQVRRFJLRNADZ-UHFFFAOYSA-N 0 0 431.467 4.605 50 10 IJCARN CCN1c2ccccc2SC1=Cc1sc2ccc(C)cc2[n+]1CCCS(=O)(=O)[O-] ZINC000006134673 568845054 /nfs/dbraw/zinc/84/50/54/568845054.db2.gz WGIANPJTBFJQSH-UHFFFAOYSA-O 0 0 447.627 4.706 50 10 IJCARN COc1ccc(/C=C2/SC(=O)N(CC(=O)NC34CC5CC(CC(C5)C3)C4)C2=S)cc1 ZINC000006143081 568845611 /nfs/dbraw/zinc/84/56/11/568845611.db2.gz MHKQKERTACUZQK-DJKKODMXSA-N 0 0 442.606 4.617 50 10 IJCARN N=C1/C(=C/c2ccc(-c3ccc(F)c(Cl)c3)o2)C(=O)N=C2SC(c3ccco3)=NN21 ZINC000016212464 568873273 /nfs/dbraw/zinc/87/32/73/568873273.db2.gz ORPOHEUQQOOAED-CODZHWQESA-N 0 0 440.843 5.000 50 10 IJCARN O=C(c1cccc2c1N[C@H](c1ccc(Br)cc1)[C@H]1CC=C[C@H]21)N1CCOCC1 ZINC000008740512 568927037 /nfs/dbraw/zinc/92/70/37/568927037.db2.gz PQWMZFKKGXLRIV-BBTUJRGHSA-N 0 0 439.353 4.748 50 10 biogenic IJCARN Cc1cc2c(N)c(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)sc2nc1-c1ccccc1 ZINC000013575525 569155941 /nfs/dbraw/zinc/15/59/41/569155941.db2.gz JKKAJSOTOAKOTF-UHFFFAOYSA-N 0 0 447.472 4.802 50 10 IJCARN CC1=NN(c2cccc(C)c2)C(=O)/C1=C/c1ccccc1OCC(=O)Nc1ccccc1 ZINC000013914416 569157315 /nfs/dbraw/zinc/15/73/15/569157315.db2.gz DUGYMTGJYYGZJU-XQNSMLJCSA-N 0 0 425.488 4.819 50 10 IJCARN Cc1c(N2C(=O)/C(=C/c3cccc(Cl)c3)SC2=S)c(=O)n(-c2ccccc2)n1C ZINC000002369981 569288815 /nfs/dbraw/zinc/28/88/15/569288815.db2.gz HKUFJGHCCGRLAK-ATVHPVEESA-N 0 0 441.965 4.544 50 10 IJCARN CC[NH+](CC)Cc1c([O-])ccc2c(-c3cc4cc(Cl)ccc4oc3=O)cc(=O)oc21 ZINC000011866263 569303090 /nfs/dbraw/zinc/30/30/90/569303090.db2.gz XHYTYUSYLPFEBP-UHFFFAOYSA-N 0 0 425.868 4.767 50 10 biogenic IJCARN Cc1cc(C(=O)COC(=O)[C@@H](C)NC(=O)c2cccc(C)c2)c(C)n1-c1ccc(C)c(C)c1 ZINC000013069335 569308858 /nfs/dbraw/zinc/30/88/58/569308858.db2.gz GYTDYODALANHLK-HXUWFJFHSA-N 0 0 446.547 4.564 50 10 IJCARN COc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)cc(Cl)c1OCc1ccccc1F ZINC000020236114 569357359 /nfs/dbraw/zinc/35/73/59/569357359.db2.gz AXKCFWSVWCFKLZ-VQPMMNKFSA-N 0 0 441.846 4.517 50 10 IJCARN CCOc1cc(/C=C2\C(=N)N3N=C(C(C)C)SC3=NC2=O)ccc1OCc1ccccc1 ZINC000096592084 569401783 /nfs/dbraw/zinc/40/17/83/569401783.db2.gz OCDLKXXQHYEEJR-SCORJZKRSA-N 0 0 448.548 4.939 50 10 IJCARN O=C(NN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S)c1csc2c1CCCC2 ZINC000002626600 569411811 /nfs/dbraw/zinc/41/18/11/569411811.db2.gz NWEIKCKTONBBGC-CXUHLZMHSA-N 0 0 434.995 4.827 50 10 IJCARN Cc1cc(C(=O)OCC(=O)Nc2ccc(Br)c(C)c2)c(C)n1-c1ccccc1 ZINC000003319965 569445929 /nfs/dbraw/zinc/44/59/29/569445929.db2.gz AHDZSYYPFCQTPR-UHFFFAOYSA-N 0 0 441.325 4.961 50 10 IJCARN COc1cccc2ccc(/C=C3/SC(=S)N(c4ccc(NC(C)=O)cc4)C3=O)nc21 ZINC000032060001 569459037 /nfs/dbraw/zinc/45/90/37/569459037.db2.gz QPVGVFHTDZJWGF-XDHOZWIPSA-N 0 0 435.530 4.608 50 10 IJCARN C[C@H]1CCC[C@H](C)N1C(=O)Cn1cc(/C=C2\c3ccccc3N(C)C2=O)c2ccccc21 ZINC000004168778 569460635 /nfs/dbraw/zinc/46/06/35/569460635.db2.gz JEYFBIHYNZVOLM-RAOITJNQSA-N 0 0 427.548 4.948 50 10 IJCARN COc1cc(C=C2SC(=S)NC2=O)cc(Cl)c1OCCCOc1ccccc1 ZINC000008722080 569471771 /nfs/dbraw/zinc/47/17/71/569471771.db2.gz WXBLLUSXRNTMSJ-SFQUDFHCSA-N 0 0 435.954 4.685 50 10 IJCARN COc1ccc(OC)c(-c2cc3ccc([O-])c(C[N@H+](C)Cc4ccccc4)c3oc2=O)c1 ZINC000008790245 569476038 /nfs/dbraw/zinc/47/60/38/569476038.db2.gz BWESZLFRZWTKRU-UHFFFAOYSA-N 0 0 431.488 4.815 50 10 biogenic IJCARN C[C@@H](Sc1ncnc2sccc21)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000008825111 569477279 /nfs/dbraw/zinc/47/72/79/569477279.db2.gz ZCHHGSYQZPYHEP-GFCCVEGCSA-N 0 0 445.525 4.586 50 10 IJCARN CN(C)c1ccc(CN(Cc2ccco2)C(=O)COc2ccc(Br)cc2)cc1 ZINC000008845978 569478975 /nfs/dbraw/zinc/47/89/75/569478975.db2.gz VZTUKYHZHDYLMG-UHFFFAOYSA-N 0 0 443.341 4.716 50 10 IJCARN CCCCOc1ccccc1NC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O ZINC000008856601 569479762 /nfs/dbraw/zinc/47/97/62/569479762.db2.gz CKYFJXAGSQHXAG-UHFFFAOYSA-N 0 0 444.443 4.801 50 10 IJCARN CCCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4ccccc4C)cc3)C2=N)S1 ZINC000009008033 569496217 /nfs/dbraw/zinc/49/62/17/569496217.db2.gz RHWDWMQPCLVGSC-RUYQORCYSA-N 0 0 448.548 4.872 50 10 IJCARN CSC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4cccc(Cl)c4)c3C)C2=N)S1 ZINC000009193059 569510808 /nfs/dbraw/zinc/51/08/08/569510808.db2.gz RIKFKVKGCLPMSS-QICLDNETSA-N 0 0 429.958 4.687 50 10 IJCARN O=C(NN1C(=O)/C(=C\c2c[nH]c3ccccc23)SC1=S)C12CC3CC(CC(C3)C1)C2 ZINC000009233710 569513934 /nfs/dbraw/zinc/51/39/34/569513934.db2.gz DAODIKBJVCMPST-UFWORHAWSA-N 0 0 437.590 4.617 50 10 IJCARN CCC1=NN2C(=NC(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)C2=N)S1 ZINC000009333908 569523200 /nfs/dbraw/zinc/52/32/00/569523200.db2.gz MHJMYUIDYQTSLW-JLZHIMPBSA-N 0 0 429.845 4.537 50 10 IJCARN O=C(CSc1nc2cc(Cl)ccc2o1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000009441193 569535292 /nfs/dbraw/zinc/53/52/92/569535292.db2.gz QOOSLLJXPBHXPK-UHFFFAOYSA-N 0 0 448.887 4.987 50 10 IJCARN CC(=O)NC1=NC(=O)/C(=C\c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)S1 ZINC000009762503 569566491 /nfs/dbraw/zinc/56/64/91/569566491.db2.gz SJCCEHMDKDHBTC-LZYBPNLTSA-N 0 0 439.295 4.818 50 10 IJCARN CN(C)c1ccc(/C=C2\CCC[C@H]3C2=NN(C(N)=S)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000051330128 193924811 /nfs/dbraw/zinc/92/48/11/193924811.db2.gz MVHSLZMRKZFDTM-RWTLANGKSA-N 0 0 433.625 4.659 50 10 IJCARN Cc1c2c(cc3c(-c4ccccc4)cc(=O)oc13)CN(c1ccc3c(c1)OCCO3)CO2 ZINC000002118360 132248149 /nfs/dbraw/zinc/24/81/49/132248149.db2.gz AIEMBUXULZVYEY-UHFFFAOYSA-N 0 0 427.456 4.896 50 10 biogenic IJCARN CCCCOc1ccccc1/C=C1/SC(N2CCN(c3cccc(C)c3)CC2)=NC1=O ZINC000002312584 132251844 /nfs/dbraw/zinc/25/18/44/132251844.db2.gz MZDXMHFIVVHDDC-PTGBLXJZSA-N 0 0 435.593 4.966 50 10 IJCARN CCCCOc1ccc(/C=C2/SC(N3CCN(c4ccc(C)cc4)CC3)=NC2=O)cc1 ZINC000002315521 132252017 /nfs/dbraw/zinc/25/20/17/132252017.db2.gz OZMXXCMPOFYXHH-PTGBLXJZSA-N 0 0 435.593 4.966 50 10 IJCARN CCOc1cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)cc(Br)c1O ZINC000015684734 520635448 /nfs/dbraw/zinc/63/54/48/520635448.db2.gz DEULKUSFNRNTGK-GDNBJRDFSA-N 0 0 436.352 4.959 50 10 IJCARN CC1=CC2=NC(=O)/C(=C\c3ccc(OCCCOc4cccc(C)c4C)cc3)C(=N)N2O1 ZINC000020236445 520853810 /nfs/dbraw/zinc/85/38/10/520853810.db2.gz UXUOHLMWNSUXBW-POLMPROESA-N 0 0 431.492 4.602 50 10 IJCARN COc1cc(N2CCCC2)c(OC)cc1/C=C1\SC(=O)N(Cc2ccccc2F)C1=O ZINC000012464797 522633662 /nfs/dbraw/zinc/63/36/62/522633662.db2.gz URGXWLMKLKQGQM-MTJSOVHGSA-N 0 0 442.512 4.680 50 10 IJCARN COC(=O)C1=C(C)N(c2ccc(OC)c(Cl)c2)C(=O)/C1=C/c1ccc(SC)cc1 ZINC000033332210 522868872 /nfs/dbraw/zinc/86/88/72/522868872.db2.gz FDDLKAZMOAZHHN-GZTJUZNOSA-N 0 0 429.925 4.948 50 10 IJCARN O=C(NCc1ccc(N2CCCCC2)cc1)c1cccc(-c2nccnc2N2CCCC2)c1 ZINC000033313012 526681773 /nfs/dbraw/zinc/68/17/73/526681773.db2.gz BTIBQNNJQKKRJZ-UHFFFAOYSA-N 0 0 441.579 4.664 50 10 IJCARN COc1ccc(N2CCN(C(=O)c3nc(-c4ccc(C)cc4)n4c3CCCCC4)CC2)cc1 ZINC000009406739 536691334 /nfs/dbraw/zinc/69/13/34/536691334.db2.gz JIQQSAZULPXLAH-UHFFFAOYSA-N 0 0 444.579 4.556 50 10 IJCARN Nc1c(Cl)cc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1Cl ZINC000000856459 555571369 /nfs/dbraw/zinc/57/13/69/555571369.db2.gz BWQDNNSZFDAFIK-JSRAGOMMSA-N 0 0 435.310 4.972 50 10 IJCARN CC(C)N1C(=O)C(=CNc2cccc(Cl)c2Cl)C(=O)N(CCc2ccccc2)C1=O ZINC000000984603 555594488 /nfs/dbraw/zinc/59/44/88/555594488.db2.gz YTYRXWRBDCZRFY-DTQAZKPQSA-N 0 0 446.334 4.731 50 10 IJCARN O=C1C(=CNc2ccc(F)c(F)c2)C(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1 ZINC000000994288 555598050 /nfs/dbraw/zinc/59/80/50/555598050.db2.gz FYJPXANKOUJHSP-UHFFFAOYSA-N 0 0 431.483 4.717 50 10 IJCARN O=C(CN1C(=O)SC(=Cc2ccc(N3CCCC3)cc2)C1=O)c1ccc(Cl)cc1 ZINC000001134782 555646618 /nfs/dbraw/zinc/64/66/18/555646618.db2.gz AOXMLPAUJJERMV-MOSHPQCFSA-N 0 0 426.925 4.859 50 10 IJCARN CCOc1cc(/C=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)ccc1O ZINC000001786668 555715244 /nfs/dbraw/zinc/71/52/44/555715244.db2.gz FJBMISFCELXADP-YBEGLDIGSA-N 0 0 436.352 4.959 50 10 IJCARN COc1cccc(C=C2SC(=S)NC2=O)c1OCCCOc1ccc(C)c(C)c1 ZINC000002882379 555856258 /nfs/dbraw/zinc/85/62/58/555856258.db2.gz KUOGDEIEQYCTQW-CPNJWEJPSA-N 0 0 429.563 4.649 50 10 IJCARN COC(=O)Cn1cc(/C=C2/SC(=S)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000002993574 555875708 /nfs/dbraw/zinc/87/57/08/555875708.db2.gz ODTDYOLJOWFVQL-VCHYOVAHSA-N 0 0 442.949 4.874 50 10 IJCARN CCOC(=O)C1=C(C(=O)OCC)SC(=C2c3ccccc3NC(C)(C)C2=S)S1 ZINC000003878849 555950488 /nfs/dbraw/zinc/95/04/88/555950488.db2.gz PXVBEEKMIXKWJT-UHFFFAOYSA-N 0 0 435.592 4.747 50 10 IJCARN CCN1C(=O)/C(=C\c2ccccc2OCCCOc2ccc(OC)cc2)SC1=S ZINC000006470653 556090391 /nfs/dbraw/zinc/09/03/91/556090391.db2.gz GSTGFGRFFBNAFA-HMMYKYKNSA-N 0 0 429.563 4.764 50 10 IJCARN Cc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)c(C)n1-c1ccc(N(C)C)cc1 ZINC000008450569 556181657 /nfs/dbraw/zinc/18/16/57/556181657.db2.gz PYBJABUJNLOTBI-BUVRLJJBSA-N 0 0 428.536 4.561 50 10 IJCARN COc1ccc([C@@H](Nc2cc(C)ccn2)c2ccc3cccnc3c2O)c(OC)c1OC ZINC000008723391 556204000 /nfs/dbraw/zinc/20/40/00/556204000.db2.gz LMNXSQSIQZSREJ-QFIPXVFZSA-N 0 0 431.492 4.871 50 10 IJCARN COc1ccc(C(=O)NN2C(=O)/C(=C\c3ccc(-c4ccccc4)o3)SC2=S)cc1 ZINC000009232953 556262035 /nfs/dbraw/zinc/26/20/35/556262035.db2.gz UUSBZZBLYRBNGI-CPNJWEJPSA-N 0 0 436.514 4.501 50 10 IJCARN COc1ccc(OC)c(/C=C2\SC(=S)N(c3cccc(Br)c3)C2=O)c1 ZINC000013713007 556285343 /nfs/dbraw/zinc/28/53/43/556285343.db2.gz HMYQQMKBGJWRRU-SXGWCWSVSA-N 0 0 436.352 4.872 50 10 IJCARN O=C1N=C(N2CCCCC2)S/C1=C1/c2ccccc2N(Cc2ccc(Cl)cc2)C1=O ZINC000013775425 556307274 /nfs/dbraw/zinc/30/72/74/556307274.db2.gz XVBFXAFESRJVHV-VXPUYCOJSA-N 0 0 437.952 4.713 50 10 IJCARN O=C(CSc1nc2ccccc2s1)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000009805728 556309413 /nfs/dbraw/zinc/30/94/13/556309413.db2.gz GDXBYAYGSXWORD-UHFFFAOYSA-N 0 0 430.510 4.803 50 10 IJCARN COC(=O)C1=C(C)N(Cc2ccco2)C(=O)/C1=C\c1cc(C)n(-c2ccccc2F)c1C ZINC000014009533 556354384 /nfs/dbraw/zinc/35/43/84/556354384.db2.gz MFIPMSGGVSTTDR-MOSHPQCFSA-N 0 0 434.467 4.699 50 10 IJCARN COC(=O)c1ccc(CNC(=O)N[C@@H](c2ccccc2)c2c(O)ccc3ccccc32)cc1 ZINC000032801846 556365135 /nfs/dbraw/zinc/36/51/35/556365135.db2.gz OEFGIDCOJNAERG-VWLOTQADSA-N 0 0 440.499 4.921 50 10 IJCARN CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc(C)n(-c2ccc(F)cc2)c1C ZINC000028998143 556465298 /nfs/dbraw/zinc/46/52/98/556465298.db2.gz BLFMPEAPTFWYHH-UHFFFAOYSA-N 0 0 429.442 4.612 50 10 IJCARN COc1ccc([C@@]2(c3ccc(O)cc3O)C[C@@H](c3ccccc3Cl)NC(=S)N2)cc1 ZINC000013523677 556512465 /nfs/dbraw/zinc/51/24/65/556512465.db2.gz GTVDAFCDCDJCTF-NZQKXSOJSA-N 0 0 440.952 4.613 50 10 IJCARN CCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)coc2c(C[NH+]2CCCCC2)c1[O-] ZINC000016115368 556583905 /nfs/dbraw/zinc/58/39/05/556583905.db2.gz TZOQMSJGYOOZOX-UHFFFAOYSA-N 0 0 429.520 4.900 50 10 IJCARN COc1ccc(-n2cccc2/C=C2\C(=N)N3N=C(C4CCCCC4)SC3=NC2=O)cc1 ZINC000032964476 556587196 /nfs/dbraw/zinc/58/71/96/556587196.db2.gz OITPHSMGUZLHSV-IJFTXDGJSA-N 0 0 433.537 4.685 50 10 IJCARN CCCCN1C(=O)/C(=C2\c3cc(Br)ccc3N(CCC)C2=O)SC1=S ZINC000016732212 556631654 /nfs/dbraw/zinc/63/16/54/556631654.db2.gz ZBXHXPFXMGBONW-PFONDFGASA-N 0 0 439.400 4.577 50 10 IJCARN O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)N1CCCc2ccccc21 ZINC000001218243 556768016 /nfs/dbraw/zinc/76/80/16/556768016.db2.gz QSUKPSXQLXEAKX-JXAWBTAJSA-N 0 0 428.604 4.709 50 10 IJCARN CN(C)/C=C1\C(=O)N(c2nc3ccccc3s2)N=C1CSc1ccc(Cl)cc1 ZINC000072353737 556774480 /nfs/dbraw/zinc/77/44/80/556774480.db2.gz GZKPFVAJNXJKKA-PTNGSMBKSA-N 0 0 428.970 4.890 50 10 IJCARN N=C1/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)C(=O)N=C2SC(N3CCCCC3)=NN21 ZINC000020356431 557010588 /nfs/dbraw/zinc/01/05/88/557010588.db2.gz WDXANSNYASTSNK-PQYAFMCBSA-N 0 0 439.928 4.663 50 10 IJCARN COC(=O)N1[C@H](c2ccccc2)N(c2ccc(OC)cc2)[C@@H](c2ccccc2)N1C(=O)OC ZINC000000651243 557128086 /nfs/dbraw/zinc/12/80/86/557128086.db2.gz GSMHXXPGJJNLAX-DHIUTWEWSA-N 0 0 447.491 4.965 50 10 IJCARN C[C@H]1Cc2ccccc2N1C(=O)CSc1ncc(-c2ccccc2)n1C[C@H]1CCCO1 ZINC000011607301 557208041 /nfs/dbraw/zinc/20/80/41/557208041.db2.gz BDVRBGFOLWQHCC-GHTZIAJQSA-N 0 0 433.577 4.799 50 10 IJCARN CC1=NN(c2ccc(Br)cc2)C(=O)C1=CNc1cccc(Br)c1 ZINC000101077966 557226704 /nfs/dbraw/zinc/22/67/04/557226704.db2.gz UXWZKMOASZCPLJ-MHWRWJLKSA-N 0 0 435.119 4.930 50 10 IJCARN CC(NCCc1c(C)[nH]c2ccccc21)=C1C(C)=NN(c2nc3ccccc3s2)C1=O ZINC000085434400 557347021 /nfs/dbraw/zinc/34/70/21/557347021.db2.gz FQLVCNZBDVLHNO-JCMHNJIXSA-N 0 0 429.549 4.915 50 10 IJCARN CC1=NN(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(I)cc1 ZINC000100535634 557420649 /nfs/dbraw/zinc/42/06/49/557420649.db2.gz BYQNTHUNTFCGHS-MHWRWJLKSA-N 0 0 437.668 4.663 50 10 IJCARN Cc1oc2ccc(O)c(CN3CCOCC3)c2c1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000019794001 563023009 /nfs/dbraw/zinc/02/30/09/563023009.db2.gz WCKNHHBKOVIVMV-UHFFFAOYSA-N 0 0 434.414 4.550 50 10 IJCARN CN(C)c1ccc([C@@H]2SC[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=S)N32)cc1 ZINC000000974298 568647706 /nfs/dbraw/zinc/64/77/06/568647706.db2.gz ZFCBEQHSYKJPSG-WMZOPIPTSA-N 0 0 437.512 4.519 50 10 IJCARN CCOc1cc(/C=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)cc(Cl)c1O ZINC000001166026 568664503 /nfs/dbraw/zinc/66/45/03/568664503.db2.gz DPFMJGRATHCDPS-YVLHZVERSA-N 0 0 435.954 4.854 50 10 IJCARN COCCn1c(-c2ccc(Br)cc2)cnc1SCC(=O)Nc1ccccc1 ZINC000044085915 568747355 /nfs/dbraw/zinc/74/73/55/568747355.db2.gz WGUSUJZUKOKYSL-UHFFFAOYSA-N 0 0 446.370 4.690 50 10 IJCARN CCN(CC)c1ccc(N2C(=O)/C(=C/c3cc(OC)ccc3OC)SC2=S)cc1 ZINC000001240663 568774480 /nfs/dbraw/zinc/77/44/80/568774480.db2.gz RZEIUVTYZHNVLD-ZHZULCJRSA-N 0 0 428.579 4.956 50 10 IJCARN COc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000016188902 568872444 /nfs/dbraw/zinc/87/24/44/568872444.db2.gz AIEMODGXUZLCOA-OCKHKDLRSA-N 0 0 443.590 4.648 50 10 IJCARN Cc1c2ccc3c(c2oc(=O)c1Cc1ccccc1)CN(c1ccc2c(c1)OCO2)CO3 ZINC000002125386 569183925 /nfs/dbraw/zinc/18/39/25/569183925.db2.gz FGDHJNDLXZYZSJ-UHFFFAOYSA-N 0 0 427.456 4.777 50 10 biogenic IJCARN CCOC(=O)c1c(N)n(-c2ccc(Oc3ccc(N)cc3)cc2)c2nc3ccccc3nc21 ZINC000002271888 569217577 /nfs/dbraw/zinc/21/75/77/569217577.db2.gz CVIVIPCSLMQAMN-UHFFFAOYSA-N 0 0 439.475 4.707 50 10 IJCARN COc1ccccc1/C=C1/N=C(c2ccc(OC)c(OC)c2)N(c2cccc(C)c2)C1=O ZINC000027521353 569218453 /nfs/dbraw/zinc/21/84/53/569218453.db2.gz PWYODILEEUMVML-RCCKNPSSSA-N 0 0 428.488 4.855 50 10 IJCARN COc1ccc(/C=C2/N=C(c3cccc(Br)c3)N(c3nccs3)C2=O)cc1 ZINC000002354216 569285801 /nfs/dbraw/zinc/28/58/01/569285801.db2.gz OMPMVDNXNKMPBY-GZTJUZNOSA-N 0 0 440.322 4.749 50 10 IJCARN O=C1N=C(N2CCN(Cc3ccccc3)CC2)S/C1=C/c1ccc(-c2ccccc2)o1 ZINC000019855993 569330649 /nfs/dbraw/zinc/33/06/49/569330649.db2.gz YQICUTOGKQCTNP-HAVVHWLPSA-N 0 0 429.545 4.735 50 10 IJCARN COc1ccc(OC)c([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4cc(C)ccc4O)=NN32)c1 ZINC000020071119 569333516 /nfs/dbraw/zinc/33/35/16/569333516.db2.gz WONHHMLATAJLGC-LVXARBLLSA-N 0 0 446.503 4.969 50 10 IJCARN COc1cccc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccccc4O)=NN32)c1OC ZINC000020071008 569333589 /nfs/dbraw/zinc/33/35/89/569333589.db2.gz JSIGOVKZTJBCPB-KBMIEXCESA-N 0 0 432.476 4.660 50 10 IJCARN COc1ccc(OC)c([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccccc4O)=NN32)c1 ZINC000020070995 569333598 /nfs/dbraw/zinc/33/35/98/569333598.db2.gz DDQDXBMZGSZJRQ-CJFMBICVSA-N 0 0 432.476 4.660 50 10 IJCARN COc1ccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccccc4O)=NN32)cc1OC ZINC000020070967 569333612 /nfs/dbraw/zinc/33/36/12/569333612.db2.gz GGCLGPNZMJWWRI-DFBJGRDBSA-N 0 0 432.476 4.660 50 10 IJCARN CC(=O)c1c(C)[nH]c(C(=O)CSc2ncc(-c3ccccc3)n2C[C@H]2CCCO2)c1C ZINC000029072395 569425880 /nfs/dbraw/zinc/42/58/80/569425880.db2.gz GKWNAKMOFJOKEL-LJQANCHMSA-N 0 0 437.565 4.852 50 10 IJCARN CC(=O)c1c(C)[nH]c(C(=O)CSc2ncc(-c3ccccc3)n2C[C@@H]2CCCO2)c1C ZINC000029072386 569425895 /nfs/dbraw/zinc/42/58/95/569425895.db2.gz GKWNAKMOFJOKEL-IBGZPJMESA-N 0 0 437.565 4.852 50 10 IJCARN Cc1cc(C(=O)CN2CCC(C(=O)N3CCCCCC3)CC2)c(C)n1-c1ccc(C)cc1 ZINC000057355084 569431439 /nfs/dbraw/zinc/43/14/39/569431439.db2.gz FXHDGSVSWVCHFC-UHFFFAOYSA-N 0 0 435.612 4.700 50 10 IJCARN CC[n+]1c(/C=C2/Sc3cc(C)ccc3N2CCCS(=O)(=O)[O-])ccc2ccccc21 ZINC000003656559 569455804 /nfs/dbraw/zinc/45/58/04/569455804.db2.gz GYRAUDAWNBVUDK-UHFFFAOYSA-O 0 0 441.598 4.644 50 10 IJCARN Cc1cc(/C=C2\C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)c(C)n1-c1c(C)cccc1C ZINC000009209905 569511617 /nfs/dbraw/zinc/51/16/17/569511617.db2.gz IJOVNCYVRSYQOP-DEQORODZSA-N 0 0 445.470 4.892 50 10 IJCARN CSC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4cccc(Cl)c4C)c3C)C2=N)S1 ZINC000009282679 569518704 /nfs/dbraw/zinc/51/87/04/569518704.db2.gz STPMYQSBFKMZBD-BQLOJNAPSA-N 0 0 443.985 4.996 50 10 IJCARN COc1ccc(CCN2C(=O)/C(=C\c3ccc4ncccc4c3)SC2=S)cc1OC ZINC000009419931 569532600 /nfs/dbraw/zinc/53/26/00/569532600.db2.gz TURJJIHSCLTFQM-KGENOOAVSA-N 0 0 436.558 4.696 50 10 IJCARN CCOc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OCCOc1cccc(C)c1 ZINC000009659751 569556706 /nfs/dbraw/zinc/55/67/06/569556706.db2.gz ZNUYVTAOSIBEIL-ZHZULCJRSA-N 0 0 429.563 4.683 50 10 IJCARN CCOC(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1CC(c3ccc(O)cc3)=NN12 ZINC000010214214 569579091 /nfs/dbraw/zinc/57/90/91/569579091.db2.gz AFKHGVPRYOWIBO-HXUWFJFHSA-N 0 0 441.915 4.538 50 10 IJCARN Cc1ccc(N2C(=O)C(=Cc3ccc(O)cc3)C(=O)N(c3ccc(C)cc3)C2=S)cc1 ZINC000000653757 132228482 /nfs/dbraw/zinc/22/84/82/132228482.db2.gz NSNKXVDQRUQTRM-UHFFFAOYSA-N 0 0 428.513 4.757 50 10 IJCARN Cc1ccc(N2C(=O)CN(c3c(C)cccc3C)C(=O)[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000005452122 132275307 /nfs/dbraw/zinc/27/53/07/132275307.db2.gz YVUYBNBLTXBORK-SANMLTNESA-N 0 0 427.548 4.799 50 10 IJCARN CC(C)c1ccc(-n2cccc2/C=C2\C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)cc1 ZINC000032964496 519834038 /nfs/dbraw/zinc/83/40/38/519834038.db2.gz XBDIODVQDHCZPX-GDAHVAROSA-N 0 0 431.443 4.782 50 10 IJCARN CCCCC1=NN2C(=NC(=O)/C(=C\c3cccn3Cc3ccccc3Cl)C2=N)S1 ZINC000036047200 519917528 /nfs/dbraw/zinc/91/75/28/519917528.db2.gz JRAQVBMCMSJLRO-OMLAYDHKSA-N 0 0 425.945 4.999 50 10 IJCARN CCOc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OCCOc1cc(C)ccc1C ZINC000015800431 520635222 /nfs/dbraw/zinc/63/52/22/520635222.db2.gz NCFUUZFRVVUOJQ-STZFKDTASA-N 0 0 443.590 4.991 50 10 IJCARN CCOc1cccc([C@H]2CC(c3ccc4c(c3)OCO4)=N[C@@H](c3ccccc3F)N2)c1O ZINC000020764062 521425067 /nfs/dbraw/zinc/42/50/67/521425067.db2.gz LYSPWHIHUMCJFB-CJFMBICVSA-N 0 0 434.467 4.881 50 10 IJCARN CCN1C(=O)/C(=C\c2cccc(OCCOCCOc3ccc(C)cc3)c2)SC1=S ZINC000015768558 521516420 /nfs/dbraw/zinc/51/64/20/521516420.db2.gz INTLIJKXUMDMQM-LTGZKZEYSA-N 0 0 443.590 4.691 50 10 IJCARN COc1cc(N2CCCC2)c(OC)cc1/C=C1/SC(=O)N(Cc2ccc(C)cc2)C1=O ZINC000032117127 522630255 /nfs/dbraw/zinc/63/02/55/522630255.db2.gz FBLSEBQUAFWDLM-LPYMAVHISA-N 0 0 438.549 4.849 50 10 IJCARN CCn1cc(/C=C(\NC(=O)c2ccco2)C(=O)N2CCc3ccccc32)c2ccccc21 ZINC000020867587 523301043 /nfs/dbraw/zinc/30/10/43/523301043.db2.gz MHFPQOBQYXLBGA-PGMHBOJBSA-N 0 0 425.488 4.614 50 10 IJCARN CCc1ccc(-n2cccc2/C=C2\C(=N)N3N=C(c4ccc(F)cc4)SC3=NC2=O)cc1 ZINC000020210795 523867952 /nfs/dbraw/zinc/86/79/52/523867952.db2.gz MLGWCRFTXPFNJD-NSTMVBSBSA-N 0 0 443.507 4.846 50 10 IJCARN COc1ccc(F)cc1C(=O)CSc1ncc(-c2ccccc2)n1C[C@@H]1CCCO1 ZINC000012535677 524298329 /nfs/dbraw/zinc/29/83/29/524298329.db2.gz MUQCADPKZQJPRO-SFHVURJKSA-N 0 0 426.513 4.852 50 10 IJCARN Cc1cccc(C2=NN3C(=NC(=O)/C(=C/c4cccn4-c4cccc(F)c4)C3=N)S2)c1 ZINC000020210657 524334903 /nfs/dbraw/zinc/33/49/03/524334903.db2.gz XUYHTSLVCGINNI-WKCGMSKDSA-N 0 0 429.480 4.592 50 10 IJCARN COc1ccc(N2CCN([C@@H](c3cccs3)[C@@H](C)NC(=O)c3cccs3)CC2)cc1 ZINC000020289551 524432357 /nfs/dbraw/zinc/43/23/57/524432357.db2.gz QULFDIRNXBKOKN-VGOFRKELSA-N 0 0 441.622 4.500 50 10 IJCARN COc1ccc(OC)c(-c2ccc(O)c(CN(C)Cc3nnc(-c4ccccc4)o3)c2)c1 ZINC000012159858 524792743 /nfs/dbraw/zinc/79/27/43/524792743.db2.gz HZJMFAUVUNEAMY-UHFFFAOYSA-N 0 0 431.492 4.758 50 10 IJCARN N=C1/C(=C\c2cccn2-c2cccc(Cl)c2)C(=O)N=C2SC(c3ccccc3F)=NN21 ZINC000020210727 526838745 /nfs/dbraw/zinc/83/87/45/526838745.db2.gz BNMMFDFXQUAWMC-NHJURWSASA-N 0 0 449.898 4.937 50 10 IJCARN O=C1/C(=C\c2ccc(N3CCOCC3)cc2)SC(=S)N1c1ccc(F)c(Cl)c1 ZINC000001123679 526946216 /nfs/dbraw/zinc/94/62/16/526946216.db2.gz MLHYOILKGFTXCT-WOJGMQOQSA-N 0 0 434.945 4.722 50 10 IJCARN O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O ZINC000012377236 527109373 /nfs/dbraw/zinc/10/93/73/527109373.db2.gz VDHSWNZZYYOWRM-UHFFFAOYSA-N 0 0 441.226 4.929 50 10 IJCARN COc1ccc(N2CCN(C(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)CC2)cc1 ZINC000000655733 536689635 /nfs/dbraw/zinc/68/96/35/536689635.db2.gz RLAFJUODDXXFDT-UHFFFAOYSA-N 0 0 438.531 4.510 50 10 IJCARN CCN(CC)c1ccc(/C=C2\NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000000683536 555539051 /nfs/dbraw/zinc/53/90/51/555539051.db2.gz XKANEVFFNLEUFD-AQTBWJFISA-N 0 0 430.371 4.558 50 10 IJCARN O=C1S/C(=C\c2ccc(N3CCCC3)c(F)c2)C(=O)N1Cc1cccc([N+](=O)[O-])c1 ZINC000001131843 555645123 /nfs/dbraw/zinc/64/51/23/555645123.db2.gz GFQPHUXZXBOLCE-UNOMPAQXSA-N 0 0 427.457 4.571 50 10 IJCARN O=C1/C(=C/c2cc3c(cc2Br)OCO3)SC(=S)N1CCc1ccccc1 ZINC000001145579 555652911 /nfs/dbraw/zinc/65/29/11/555652911.db2.gz YFNWCHMOEUKUEY-MFOYZWKCSA-N 0 0 448.363 4.622 50 10 IJCARN Oc1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1O ZINC000001168893 555665342 /nfs/dbraw/zinc/66/53/42/555665342.db2.gz QCJPLCFPJBXWOW-OAQYLSRUSA-N 0 0 430.489 4.745 50 10 IJCARN COc1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)cc1 ZINC000001181211 555671954 /nfs/dbraw/zinc/67/19/54/555671954.db2.gz QLWBADZPYAJESM-AQTBWJFISA-N 0 0 446.981 4.969 50 10 IJCARN COc1ccc(-n2c(SCC(=O)c3ccc(O)c(O)c3)nnc2-c2cccc(C)c2)cc1 ZINC000001275224 555688706 /nfs/dbraw/zinc/68/87/06/555688706.db2.gz CABHPBMWVVJZMO-UHFFFAOYSA-N 0 0 447.516 4.638 50 10 IJCARN O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1)c1ccc(O)c(O)c1 ZINC000001278993 555688722 /nfs/dbraw/zinc/68/87/22/555688722.db2.gz RURRMMUNMJKTOG-UHFFFAOYSA-N 0 0 437.908 4.974 50 10 IJCARN CCN(CC)c1ccc([C@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)cc1 ZINC000002874334 555851362 /nfs/dbraw/zinc/85/13/62/555851362.db2.gz JFCVVGAXFXJOAU-JOCHJYFZSA-N 0 0 435.553 4.551 50 10 IJCARN COc1cc(C=C2SC(=S)NC2=O)ccc1OCCCOc1cccc(C)c1C ZINC000002882495 555856282 /nfs/dbraw/zinc/85/62/82/555856282.db2.gz MEISJOBDCRAUPU-DEDYPNTBSA-N 0 0 429.563 4.649 50 10 IJCARN CCSc1nnc2c(n1)O[C@H](c1ccc(N(CC)CC)cc1)N(C(C)=O)c1ccccc1-2 ZINC000002978133 555870651 /nfs/dbraw/zinc/87/06/51/555870651.db2.gz GEAMJMVZDUFZKN-HSZRJFAPSA-N 0 0 449.580 4.941 50 10 IJCARN O=C(/C=C/c1ccc(Br)cc1)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000008432512 556171793 /nfs/dbraw/zinc/17/17/93/556171793.db2.gz IASFBDKJUIFODF-JLHYYAGUSA-N 0 0 432.273 4.876 50 10 IJCARN O=C1/C(=C\c2cc3cc4c(cc3nc2Cl)OCO4)SC(=S)N1c1cccc(O)c1 ZINC000013688217 556277824 /nfs/dbraw/zinc/27/78/24/556277824.db2.gz INWMMRMLTWXYBG-UBKPWBPPSA-N 0 0 442.905 4.728 50 10 IJCARN CCc1ccccc1-n1c(C)cc(/C=C2\C(=N)N3N=C(c4ccco4)SC3=NC2=O)c1C ZINC000013811153 556312308 /nfs/dbraw/zinc/31/23/08/556312308.db2.gz BMQJGXVAWMZAIP-MRKXPFMVSA-N 0 0 443.532 4.917 50 10 IJCARN COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)/C1=C\c1cc(C)n(-c2cc(C)cc(C)c2)c1C ZINC000014009582 556354469 /nfs/dbraw/zinc/35/44/69/556354469.db2.gz BRXMBGITQONWKG-UOAMGUFGSA-N 0 0 448.563 4.563 50 10 IJCARN COC(=O)c1ccc(CNC(=O)N[C@H](c2ccccc2)c2c(O)ccc3ccccc32)cc1 ZINC000032801848 556365080 /nfs/dbraw/zinc/36/50/80/556365080.db2.gz OEFGIDCOJNAERG-RUZDIDTESA-N 0 0 440.499 4.921 50 10 IJCARN Cc1cc(C)c2c(=O)cc(C(=O)N(Cc3ccc(N(C)C)cc3)c3ccccn3)oc2c1 ZINC000028288386 556448264 /nfs/dbraw/zinc/44/82/64/556448264.db2.gz ORNAXXBLTXOHCZ-UHFFFAOYSA-N 0 0 427.504 4.718 50 10 IJCARN CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNc1ccc(I)cc1 ZINC000015134085 556505904 /nfs/dbraw/zinc/50/59/04/556505904.db2.gz OZZLBMZYWILDDJ-WOJGMQOQSA-N 0 0 431.277 4.627 50 10 IJCARN Cc1ccc(N2CC(=O)N(c3cc(C)cc(C)c3)[C@H](c3ccc(N(C)C)cc3)C2=O)cc1 ZINC000015413072 556525731 /nfs/dbraw/zinc/52/57/31/556525731.db2.gz YPPXZVLGWOATIE-AREMUKBSSA-N 0 0 427.548 4.799 50 10 IJCARN COc1cc(C=C2SC(=S)NC2=O)cc(Cl)c1OCCOc1cc(C)ccc1C ZINC000015800356 556553105 /nfs/dbraw/zinc/55/31/05/556553105.db2.gz XNAUNWSVHNXHHQ-WQRHYEAKSA-N 0 0 449.981 4.912 50 10 IJCARN COc1cccc(C=C2SC(=S)NC2=O)c1OCCCOc1ccc(C)cc1C ZINC000015857075 556557896 /nfs/dbraw/zinc/55/78/96/556557896.db2.gz HWUKDIXTAQXVEA-CPNJWEJPSA-N 0 0 429.563 4.649 50 10 IJCARN N=C1/C(=C\c2cccn2-c2ccccc2Cl)C(=O)N=C2SC(Cc3ccccc3)=NN21 ZINC000032964435 556587061 /nfs/dbraw/zinc/58/70/61/556587061.db2.gz ZNGILVAWTGEORK-AJEBYCSESA-N 0 0 445.935 4.993 50 10 IJCARN CCSC1=NSC2=NC(=O)/C(=C\c3ccc(SCc4ccccc4)o3)C(=N)N12 ZINC000032974137 556596220 /nfs/dbraw/zinc/59/62/20/556596220.db2.gz MWLUXFZYEZGSMH-MKGVMWAWSA-N 0 0 428.564 4.902 50 10 IJCARN COc1cc(/C=C2/C=C(c3ccc(C)cc3)OC2=O)cc(I)c1OC ZINC000000852755 556721945 /nfs/dbraw/zinc/72/19/45/556721945.db2.gz ITQJYXHTQDSABZ-NVNXTCNLSA-N 0 0 448.256 4.598 50 10 IJCARN CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)/C1=C\c1ccc(N(C)C)cc1 ZINC000013942600 556975040 /nfs/dbraw/zinc/97/50/40/556975040.db2.gz VSUNGBQYACGMKK-ODLFYWEKSA-N 0 0 433.493 4.590 50 10 IJCARN CCOC(=O)c1c(C)oc2c1c(C[N@H+]1CCC[C@H](C(=O)OCC)C1)c([O-])c1ccccc21 ZINC000023224631 557074919 /nfs/dbraw/zinc/07/49/19/557074919.db2.gz BCXVAXZHAOLUNV-INIZCTEOSA-N 0 0 439.508 4.552 50 10 IJCARN CCOC(=O)c1c(C)oc2c1c(C[N@H+]1CCC[C@@H](C(=O)OCC)C1)c([O-])c1ccccc21 ZINC000023224630 557074946 /nfs/dbraw/zinc/07/49/46/557074946.db2.gz BCXVAXZHAOLUNV-MRXNPFEDSA-N 0 0 439.508 4.552 50 10 IJCARN Cc1cccc(N2C=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccc(Cl)cc32)c1 ZINC000049003962 557091925 /nfs/dbraw/zinc/09/19/25/557091925.db2.gz JYDFDWJYYMZUNN-UHFFFAOYSA-N 0 0 430.957 4.674 50 10 IJCARN CC1CCN(C(=O)C2=CN(c3cccc(F)c3)c3cc(Cl)ccc3S2(=O)=O)CC1 ZINC000049003986 557092291 /nfs/dbraw/zinc/09/22/91/557092291.db2.gz IRSXMYBLJWHLOR-UHFFFAOYSA-N 0 0 434.920 4.504 50 10 IJCARN COc1cc(/C=C2/SC(=S)N(CNc3c(C)cccc3C)C2=O)cc(OC)c1OC ZINC000014923072 557121298 /nfs/dbraw/zinc/12/12/98/557121298.db2.gz HOPLOKRADHURLV-WOJGMQOQSA-N 0 0 444.578 4.600 50 10 IJCARN Cc1cc(C(F)(F)F)nn1CC(=O)N1N=C(c2ccc(C)cc2)C[C@H]1c1ccccc1O ZINC000000653935 557129817 /nfs/dbraw/zinc/12/98/17/557129817.db2.gz NXZKCBWTGRGBDB-IBGZPJMESA-N 0 0 442.441 4.602 50 10 IJCARN COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)/C2=C\c2ccc(N(C)C)cc2)cc1 ZINC000018173325 557245625 /nfs/dbraw/zinc/24/56/25/557245625.db2.gz ARYAAVYYYGGQFE-KQWNVCNZSA-N 0 0 442.475 4.504 50 10 IJCARN COc1ccc(CNC=C2C(=O)N(c3nc4ccccc4s3)N=C2c2ccccc2)cc1 ZINC000100558455 557264557 /nfs/dbraw/zinc/26/45/57/557264557.db2.gz UFLRSWNSNFHZEB-SILNSSARSA-N 0 0 440.528 4.730 50 10 IJCARN N=C1/C(=C/c2ccc(-c3ccccc3Cl)o2)C(=O)N=C2SC(c3cccnc3)=NN21 ZINC000031976518 557298785 /nfs/dbraw/zinc/29/87/85/557298785.db2.gz XMRWQYPKZPBZBJ-IQGAPNPZSA-N 0 0 433.880 4.662 50 10 IJCARN CCN1c2cc(OC)ccc2S/C1=C1\SC(=S)N(CCc2ccccc2)C1=O ZINC000102143762 557313565 /nfs/dbraw/zinc/31/35/65/557313565.db2.gz OZKNAHSPXJLAED-ZZEZOPTASA-N 0 0 428.604 4.899 50 10 IJCARN COc1ccccc1/C=C1\SC(=S)N(CNc2ccc(Br)cc2)C1=O ZINC000033909240 557382944 /nfs/dbraw/zinc/38/29/44/557382944.db2.gz MEMBMPQPXYYZSX-YBEGLDIGSA-N 0 0 435.368 4.729 50 10 IJCARN CCCCOc1ccc(/C=C2\SC(N3CCN(c4ccccc4C)CC3)=NC2=O)cc1 ZINC000033424502 557396306 /nfs/dbraw/zinc/39/63/06/557396306.db2.gz QWMRPNJDRPBCPE-NKFKGCMQSA-N 0 0 435.593 4.966 50 10 IJCARN O=C(CCCN1C(=O)/C(=C/c2ccccc2OC(F)F)SC1=S)Nc1ccccc1 ZINC000003178332 557523529 /nfs/dbraw/zinc/52/35/29/557523529.db2.gz VIHBZQUYRQDDGW-LGMDPLHJSA-N 0 0 448.516 4.908 50 10 IJCARN CCOc1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccc(C)cc3)SC2=S)cc1 ZINC000001182703 568736190 /nfs/dbraw/zinc/73/61/90/568736190.db2.gz ASRUIQFFCGFIKA-RGEXLXHISA-N 0 0 426.563 4.624 50 10 IJCARN O=C(CCCCCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1cccc(O)c1 ZINC000001908805 568742249 /nfs/dbraw/zinc/74/22/49/568742249.db2.gz HEDLVTUNPHEKAX-RGEXLXHISA-N 0 0 426.563 4.793 50 10 IJCARN COc1ccccc1/C=C1\SC(=S)N(NC(=O)c2ccc(Cl)cc2Cl)C1=O ZINC000001253541 568775145 /nfs/dbraw/zinc/77/51/45/568775145.db2.gz VHNMMZFRSKSRLH-NVNXTCNLSA-N 0 0 439.345 4.548 50 10 IJCARN O=C(C1=CN(c2ccc3c(c2)CCC3)c2cc(Cl)ccc2S1(=O)=O)N1CCCCC1 ZINC000263616666 568776735 /nfs/dbraw/zinc/77/67/35/568776735.db2.gz JZLQJKGLUPZNPK-UHFFFAOYSA-N 0 0 442.968 4.608 50 10 IJCARN CN1C(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)N(C(C)(C)C)C1=S ZINC000001287794 568777517 /nfs/dbraw/zinc/77/75/17/568777517.db2.gz XKTSWWPMQMYGKS-PTNGSMBKSA-N 0 0 430.614 4.755 50 10 IJCARN CCCN1C(=O)/C(=C2\SC(=S)N([C@@H](C)CC)C2=O)c2cc(Br)ccc21 ZINC000016730295 568792336 /nfs/dbraw/zinc/79/23/36/568792336.db2.gz MQGFJPYREDCVNT-PQJBRBTKSA-N 0 0 439.400 4.576 50 10 IJCARN COc1ccc(-c2cnc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)n2C)cc1 ZINC000015729625 568813626 /nfs/dbraw/zinc/81/36/26/568813626.db2.gz YCKPPEKPXYDWSJ-UHFFFAOYSA-N 0 0 437.443 4.725 50 10 IJCARN CCOC(=O)/C(=C/c1cnn(-c2ccc(Cl)cc2)c1)c1nccn1Cc1ccccc1 ZINC000040154949 568896536 /nfs/dbraw/zinc/89/65/36/568896536.db2.gz RXOIRJFPQNQPON-HYARGMPZSA-N 0 0 432.911 4.874 50 10 IJCARN CCc1csc(-c2ccc(S(=O)(=O)NCc3ccc(N4CCCCC4)cc3)s2)n1 ZINC000064769422 568953127 /nfs/dbraw/zinc/95/31/27/568953127.db2.gz KVOFQNCPLQLKAR-UHFFFAOYSA-N 0 0 447.651 4.903 50 10 IJCARN CCN(CC)c1ccc(CNC(=O)[C@@H]2CCCN(c3ccnc(-c4ccccc4)n3)C2)cc1 ZINC000064929181 568987973 /nfs/dbraw/zinc/98/79/73/568987973.db2.gz VDKXKJCEGRVKRY-HSZRJFAPSA-N 0 0 443.595 4.523 50 10 IJCARN CC(=O)N1CCN(c2ccc(CNC(=O)c3cc(-c4ccccc4)ccc3Cl)cc2)CC1 ZINC000170604664 569143505 /nfs/dbraw/zinc/14/35/05/569143505.db2.gz GHBWAKZTKQXCMA-UHFFFAOYSA-N 0 0 447.966 4.606 50 10 IJCARN CC(=O)c1ccc(NC(=O)C(=Cc2ccc(N(C)C)cc2)NC(=O)c2ccccc2F)cc1 ZINC000027519828 569218219 /nfs/dbraw/zinc/21/82/19/569218219.db2.gz IGANKJYUQMTHSV-JLPGSUDCSA-N 0 0 445.494 4.504 50 10 IJCARN Cc1ccc(NC(=O)/C(=C/c2ccc(N(C)C)cc2)NC(=O)c2ccccc2F)cc1F ZINC000027521036 569218295 /nfs/dbraw/zinc/21/82/95/569218295.db2.gz OFBLJLWPGZZZIE-UCQKPKSFSA-N 0 0 435.474 4.749 50 10 IJCARN COc1ccc(C2=NN(c3ccccc3)C(=O)/C2=C\c2cc(OC)c(OC)cc2OC)cc1 ZINC000027550369 569272009 /nfs/dbraw/zinc/27/20/09/569272009.db2.gz PGIIGORLNWCDRY-STZFKDTASA-N 0 0 444.487 4.556 50 10 IJCARN Cc1ccc(C)c(OCCCOc2ccc(/C=C3/C(=N)N4C=CSC4=NC3=O)cc2)c1 ZINC000027572526 569273647 /nfs/dbraw/zinc/27/36/47/569273647.db2.gz ZQQYZGQBBFAKOM-JRCZNVDKSA-N 0 0 433.533 4.928 50 10 IJCARN CC(=O)[C@@H]1[C@@H](c2ccccc2F)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N21 ZINC000002404042 569299895 /nfs/dbraw/zinc/29/98/95/569299895.db2.gz RMKZDYUYSXRWBX-UBFVSLLYSA-N 0 0 437.470 4.848 50 10 IJCARN CC1CCN(C2=NC(=O)/C(=C/c3ccccc3OCc3ccc([N+](=O)[O-])cc3)S2)CC1 ZINC000002426104 569302532 /nfs/dbraw/zinc/30/25/32/569302532.db2.gz QNLAICGVPGOKTO-STZFKDTASA-N 0 0 437.521 4.876 50 10 IJCARN COc1ccc([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccccc4O)=NN32)cc1OC ZINC000020070970 569333492 /nfs/dbraw/zinc/33/34/92/569333492.db2.gz GGCLGPNZMJWWRI-UQBPGWFLSA-N 0 0 432.476 4.660 50 10 IJCARN COc1ccc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4cc(C)ccc4O)=NN32)c(OC)c1 ZINC000020071116 569333531 /nfs/dbraw/zinc/33/35/31/569333531.db2.gz RLUQDFPZOBALDB-QFQXNSOFSA-N 0 0 446.503 4.969 50 10 IJCARN COc1ccc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4cc(C)ccc4O)=NN32)cc1OC ZINC000020071078 569333575 /nfs/dbraw/zinc/33/35/75/569333575.db2.gz IDHCTMARSZRIQK-IBVKSMDESA-N 0 0 446.503 4.969 50 10 IJCARN COc1ccc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4cc(C)ccc4O)=NN32)cc1O ZINC000020071140 569333609 /nfs/dbraw/zinc/33/36/09/569333609.db2.gz TXMIUOZIVKWGQE-KBMIEXCESA-N 0 0 432.476 4.666 50 10 IJCARN COc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4cc(OC)ccc4O)=NN32)c(OC)c1 ZINC000020071259 569333680 /nfs/dbraw/zinc/33/36/80/569333680.db2.gz MMSMGEBPDAHJHK-SQJMNOBHSA-N 0 0 432.476 4.660 50 10 IJCARN N=C1/C(=C\c2cccn2-c2cccc(Cl)c2)C(=O)N=C2SC(c3ccc(F)cc3)=NN21 ZINC000020210780 569356153 /nfs/dbraw/zinc/35/61/53/569356153.db2.gz HUKSQCGLSDZBMT-IVLGQENNSA-N 0 0 449.898 4.937 50 10 IJCARN N=C1/C(=C\c2ccc(SCc3ccco3)o2)C(=O)N=C2SC(c3cccs3)=NN21 ZINC000020238800 569357597 /nfs/dbraw/zinc/35/75/97/569357597.db2.gz INKFVIKQOFEFSW-ILUQACKLSA-N 0 0 440.531 4.894 50 10 IJCARN Cc1cc(C(=O)COC(=O)C(O)(c2ccccc2)c2ccccc2)c(C)n1-c1ccccc1 ZINC000002656622 569415562 /nfs/dbraw/zinc/41/55/62/569415562.db2.gz PASKOHVERRENDX-UHFFFAOYSA-N 0 0 439.511 4.756 50 10 IJCARN Cc1cc(C(=O)[C@H](C)OC(=O)c2ccc([N+](=O)[O-])o2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000003288519 569444202 /nfs/dbraw/zinc/44/42/02/569444202.db2.gz STUQXWUETSLFFS-ZDUSSCGKSA-N 0 0 448.378 4.625 50 10 IJCARN Cc1cc(C(=O)Cn2nnc(-c3ccccc3C)n2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000003453092 569451740 /nfs/dbraw/zinc/45/17/40/569451740.db2.gz VFSUHBYMCPIUOP-UHFFFAOYSA-N 0 0 437.450 4.540 50 10 IJCARN COc1cccc([C@H]2[C@H](C(C)=O)N3c4ccccc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)c1 ZINC000008917741 569486088 /nfs/dbraw/zinc/48/60/88/569486088.db2.gz COPJNOMWULXACR-ZNZIZOMTSA-N 0 0 449.506 4.718 50 10 biogenic IJCARN COC(=O)[C@H]1[C@H](c2ccc(C)cc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N21 ZINC000009015732 569496803 /nfs/dbraw/zinc/49/68/03/569496803.db2.gz GHHJGXVNRJTYMV-DSNGMDLFSA-N 0 0 449.506 4.601 50 10 IJCARN CCCC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4ccc(OCC)cc4)c3C)C2=N)S1 ZINC000009191953 569510716 /nfs/dbraw/zinc/51/07/16/569510716.db2.gz JQAKZKIPDBCITG-YCWTWADVSA-N 0 0 435.553 4.912 50 10 IJCARN COc1cccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(CC(C)C)SC4=NC3=O)c2C)c1 ZINC000009309404 569521577 /nfs/dbraw/zinc/52/15/77/569521577.db2.gz VLDLWKORMSPYQF-PPHIJBTASA-N 0 0 435.553 4.768 50 10 IJCARN O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)NCCc1c[nH]c2ccccc12 ZINC000009348089 569524407 /nfs/dbraw/zinc/52/44/07/569524407.db2.gz APYTYLAEGRBUCY-QNGOZBTKSA-N 0 0 449.601 4.508 50 10 IJCARN C[N@H+](Cc1ccccc1)Cc1c([O-])ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc21 ZINC000009360963 569525808 /nfs/dbraw/zinc/52/58/08/569525808.db2.gz LXWQPBIBLNDYSX-UHFFFAOYSA-N 0 0 429.472 4.569 50 10 IJCARN COc1ccc2nc(/C=C3\SC(=S)N(c4ccc(NC(C)=O)cc4)C3=O)ccc2c1 ZINC000051330839 193925341 /nfs/dbraw/zinc/92/53/41/193925341.db2.gz ZRBNWCHWEJWGBX-NDENLUEZSA-N 0 0 435.530 4.608 50 10 IJCARN CCC1=NN2C(=NC(=O)/C(=C\c3cc(C)n(-c4ccc(OC)c(Cl)c4)c3C)C2=N)S1 ZINC000035239864 519849792 /nfs/dbraw/zinc/84/97/92/519849792.db2.gz RBCSMBBUBZANEO-POCCGPMPSA-N 0 0 441.944 4.785 50 10 IJCARN CCCCC1=NN2C(=NC(=O)/C(=C\c3cc(C)n(-c4ccc(OC)cc4)c3C)C2=N)S1 ZINC000034737979 519917603 /nfs/dbraw/zinc/91/76/03/519917603.db2.gz AVQUSYIYVBKDEY-YNUQAMOLSA-N 0 0 435.553 4.912 50 10 IJCARN CC[n+]1c(C=C2Sc3ccccc3N2CCCS(=O)(=O)[O-])ccc2ccc(C)cc21 ZINC000012101011 521730503 /nfs/dbraw/zinc/73/05/03/521730503.db2.gz WXSPXTLXEPYDIN-UHFFFAOYSA-O 0 0 441.598 4.669 50 10 IJCARN CN(C)c1ccc(CNC(=O)CSCc2nc3cccnc3n2C2CCCCC2)cc1 ZINC000021109326 522191875 /nfs/dbraw/zinc/19/18/75/522191875.db2.gz VPXCZUCJZHPUQA-UHFFFAOYSA-N 0 0 437.613 4.552 50 10 IJCARN CN(Cc1ccc(N2CCCCC2)cc1)C(=O)CCn1c(=S)[nH]nc1-c1cccs1 ZINC000012554480 523262274 /nfs/dbraw/zinc/26/22/74/523262274.db2.gz WLKUKKMRFSOAIZ-UHFFFAOYSA-N 0 0 441.626 4.708 50 10 IJCARN CN(Cc1ccccc1N1CCOCC1)C(=O)/C=C/c1ccc(N2CCCCCC2)cc1 ZINC000012624328 523376405 /nfs/dbraw/zinc/37/64/05/523376405.db2.gz GNFFYZLYIZHBOG-NTCAYCPXSA-N 0 0 433.596 4.575 50 10 IJCARN CN1C(=O)/C(=C\c2ccc(OCc3ccccc3F)c(Br)c2)SC1=S ZINC000033307343 523673741 /nfs/dbraw/zinc/67/37/41/523673741.db2.gz DBTRGUZQLOZTLS-CXUHLZMHSA-N 0 0 438.343 4.998 50 10 IJCARN COc1ccc(N2CCN(C(=O)CSCCC34CC5CC(CC(C5)C3)C4)CC2)cc1 ZINC000024073089 524412829 /nfs/dbraw/zinc/41/28/29/524412829.db2.gz YPHXYSOHWPYADM-UHFFFAOYSA-N 0 0 428.642 4.684 50 10 IJCARN COc1ccc(N2CCN(CC(=O)c3c4ccccc4n(C)c3-c3ccccc3)CC2)cc1 ZINC000035529604 524424500 /nfs/dbraw/zinc/42/45/00/524424500.db2.gz CGVGWZLHKFNDBJ-UHFFFAOYSA-N 0 0 439.559 4.859 50 10 IJCARN Cc1cc(/C=C2/C(=O)N(C)C(=S)N(c3ccc(C)cc3)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000033719117 526087103 /nfs/dbraw/zinc/08/71/03/526087103.db2.gz YDIPJBUMPFJTDE-HAHDFKILSA-N 0 0 443.572 4.884 50 10 IJCARN Cc1cc(/C=C\C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)c(C)n1-c1ccccc1 ZINC000096925275 526093288 /nfs/dbraw/zinc/09/32/88/526093288.db2.gz XNXNXRDQPGTAEP-SEYXRHQNSA-N 0 0 433.596 4.749 50 10 IJCARN COc1ccc(N2CCN(C(=O)c3cn(-c4ccccc4)nc3-c3cccs3)CC2)cc1 ZINC000003274606 536690074 /nfs/dbraw/zinc/69/00/74/536690074.db2.gz ASKZTULPPMGJPD-UHFFFAOYSA-N 0 0 444.560 4.572 50 10 IJCARN COC(=O)c1cc(-c2ccc(C=C3C(=O)OC4(CCCCC4)OC3=O)o2)ccc1Cl ZINC000000857521 555571690 /nfs/dbraw/zinc/57/16/90/555571690.db2.gz FUBFHGLTCBECPQ-UHFFFAOYSA-N 0 0 430.840 4.530 50 10 IJCARN COc1ccccc1N1C(=O)/C(=C/c2ccc(N(C)C)c(Br)c2)SC1=S ZINC000001136125 555647119 /nfs/dbraw/zinc/64/71/19/555647119.db2.gz GXSGRVYGNGGPMQ-BOPFTXTBSA-N 0 0 449.395 4.930 50 10 IJCARN COc1cccc(C=C2SC(=S)NC2=O)c1OCCCOc1cc(C)ccc1C ZINC000002878228 555853269 /nfs/dbraw/zinc/85/32/69/555853269.db2.gz XUKWBTKSVGTTRM-CPNJWEJPSA-N 0 0 429.563 4.649 50 10 IJCARN CCN(CC)c1ccc(/C=C2\SC(=S)N(CNc3ccccc3OC)C2=O)cc1 ZINC000034767039 555906817 /nfs/dbraw/zinc/90/68/17/555906817.db2.gz HDWHDIDYNKRLMW-ZHZULCJRSA-N 0 0 427.595 4.812 50 10 IJCARN Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(N4CCCC4)cc3)C2=O)cc1C ZINC000006432339 556087291 /nfs/dbraw/zinc/08/72/91/556087291.db2.gz YAWJRKHQTNARFY-KGENOOAVSA-N 0 0 435.549 4.579 50 10 IJCARN CC[C@H](C)c1ccc(OCCOc2ccc(C=C3SC(N)=NC3=O)cc2OC)cc1 ZINC000006573940 556095227 /nfs/dbraw/zinc/09/52/27/556095227.db2.gz IBSMUBGYMWLVHM-JTMDUIFQSA-N 0 0 426.538 4.596 50 10 IJCARN O=C1c2ccccc2C(=O)c2c1cccc2S(=O)(=O)Nc1cc(Cl)ccc1Cl ZINC000008735686 556204659 /nfs/dbraw/zinc/20/46/59/556204659.db2.gz PZAHJSQHHJBEEV-UHFFFAOYSA-N 0 0 432.284 4.570 50 10 IJCARN CCc1ccc(N2C(=O)/C(=C3/C(=O)Nc4ccc(Br)cc43)SC2=S)cc1 ZINC000009190095 556252867 /nfs/dbraw/zinc/25/28/67/556252867.db2.gz OPLKEJDBYORAQM-NXVVXOECSA-N 0 0 445.363 4.740 50 10 IJCARN CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccccc1OCC(=O)Nc1ccc(C)cc1 ZINC000009260747 556268674 /nfs/dbraw/zinc/26/86/74/556268674.db2.gz WGIJCPSHFMNFLV-KQWNVCNZSA-N 0 0 425.488 4.819 50 10 IJCARN O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1cccc2cccnc21 ZINC000032623753 556410956 /nfs/dbraw/zinc/41/09/56/556410956.db2.gz BKFBNOVPYHRNEC-VBKFSLOCSA-N 0 0 425.560 4.526 50 10 IJCARN COc1ccc(-c2nc(-c3cc(C)n(-c4ccc(S(N)(=O)=O)cc4)c3C)cs2)cc1 ZINC000013095307 556456342 /nfs/dbraw/zinc/45/63/42/556456342.db2.gz MSDZDOGWXGHQDJ-UHFFFAOYSA-N 0 0 439.562 4.541 50 10 IJCARN COc1cc([C@@H](Nc2cccc(C)n2)c2ccc3ccc(C)nc3c2O)cc(OC)c1O ZINC000015015904 556485105 /nfs/dbraw/zinc/48/51/05/556485105.db2.gz RFFQILXMLUCQQM-JOCHJYFZSA-N 0 0 431.492 4.877 50 10 IJCARN COc1ccc(Cl)cc1-n1c(C)cc(C(=O)OCC(=O)N(C)Cc2ccccc2)c1C ZINC000013525552 556512383 /nfs/dbraw/zinc/51/23/83/556512383.db2.gz PGCRZOHYVDSHPH-UHFFFAOYSA-N 0 0 440.927 4.572 50 10 IJCARN Cc1ccccc1NC(=O)[C@@]1(c2ccc(N(C)C)cc2)CC(=O)N1c1ccc(Cl)cc1 ZINC000013593116 556530993 /nfs/dbraw/zinc/53/09/93/556530993.db2.gz LOEDVLCFRAPVKZ-VWLOTQADSA-N 0 0 433.939 4.985 50 10 IJCARN CCOc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OCCOc1ccc(C)cc1C ZINC000015800373 556553065 /nfs/dbraw/zinc/55/30/65/556553065.db2.gz WSOJCTOUWHTXTQ-STZFKDTASA-N 0 0 443.590 4.991 50 10 IJCARN CCOC(=O)/C=C(\C)N1N=C2c3cc(OC)ccc3CC[C@@H]2[C@@H]1c1ccc(N(C)C)cc1 ZINC000016671678 556621539 /nfs/dbraw/zinc/62/15/39/556621539.db2.gz ZLNBCBAEJXUTSZ-PVLHQQRBSA-N 0 0 433.552 4.552 50 10 IJCARN CCOc1ccccc1C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCc2ccccc21 ZINC000005098644 556634038 /nfs/dbraw/zinc/63/40/38/556634038.db2.gz VVPFSBILMLFYRC-VWLOTQADSA-N 0 0 429.564 4.685 50 10 IJCARN O=C(Nc1cccc2c1C(=O)C1=CCC=C[C@@H]1C2=O)c1cccc2c1C(=O)c1ccccc1-2 ZINC000100737708 556659232 /nfs/dbraw/zinc/65/92/32/556659232.db2.gz CLLJVYVUNRGDNG-RBUKOAKNSA-N 0 0 431.447 4.888 50 10 IJCARN COc1ccc(N2CCN(C(=O)c3cc(-c4cccnc4)nc4c(C)cccc34)CC2)cc1 ZINC000017102323 556666568 /nfs/dbraw/zinc/66/65/68/556666568.db2.gz OMBQXNZFLFNCSK-UHFFFAOYSA-N 0 0 438.531 4.576 50 10 IJCARN CN(C)c1ccc(/C=C2\SC(=O)N(CNc3ccccc3Br)C2=O)cc1 ZINC000033908982 556723433 /nfs/dbraw/zinc/72/34/33/556723433.db2.gz ZYQZPNPOCMRXSD-BOPFTXTBSA-N 0 0 432.343 4.621 50 10 IJCARN COc1ccc(N(C)Cc2nc(=O)c3c([nH]2)sc(C)c3-c2ccc(C)cc2)cc1OC ZINC000058179486 556770028 /nfs/dbraw/zinc/77/00/28/556770028.db2.gz JMYRESIPPHEMTJ-UHFFFAOYSA-N 0 0 435.549 4.922 50 10 IJCARN CCOc1cc(/C=C2\C(=N)N3C(c4ccccc4Cl)=CSC3=NC2=O)ccc1O ZINC000004662479 556859734 /nfs/dbraw/zinc/85/97/34/556859734.db2.gz XCFKESJSTUGMPA-SQHFOUFHSA-N 0 0 425.897 4.749 50 10 IJCARN COc1ccc(Oc2c(=O)c3ccc([O-])c(C[NH+]4CCCC4)c3oc2C(F)(F)F)cc1 ZINC000019789776 556914622 /nfs/dbraw/zinc/91/46/22/556914622.db2.gz OFEGDFLQKILYSR-UHFFFAOYSA-N 0 0 435.398 4.914 50 10 biogenic IJCARN CCCC[NH+](CCCC)Cc1c(=O)n(C(=O)c2ccc(C)cc2)[n-]c1-c1ccccc1O ZINC000019863905 556934203 /nfs/dbraw/zinc/93/42/03/556934203.db2.gz KVBFMUCZUOFVSM-QFIPXVFZSA-N 0 0 435.568 4.606 50 10 IJCARN Cc1ccc(/C=C2\SC(N3CCN(C(c4ccccc4)c4ccccc4)CC3)=NC2=O)o1 ZINC000020289903 557005677 /nfs/dbraw/zinc/00/56/77/557005677.db2.gz DHHOPODZLPPDEI-NKFKGCMQSA-N 0 0 443.572 4.966 50 10 IJCARN COc1ccc(N2CCN([C@H](c3cccs3)[C@@H](C)NC(=O)C3CCCCC3)CC2)cc1 ZINC000023181589 557045385 /nfs/dbraw/zinc/04/53/85/557045385.db2.gz IJNUJIFILVROLX-DVECYGJZSA-N 0 0 441.641 4.705 50 10 IJCARN Cc1cccc(C)c1NC(=O)CN1CCN(Cc2cc(Cl)c3ccccc3c2O)CC1 ZINC000022928788 557048993 /nfs/dbraw/zinc/04/89/93/557048993.db2.gz RABMXEIBYNCXGA-UHFFFAOYSA-N 0 0 437.971 4.572 50 10 IJCARN Cc1ccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccc(Cl)cc32)cc1F ZINC000049003947 557092000 /nfs/dbraw/zinc/09/20/00/557092000.db2.gz KDKHHAYEQDROLT-UHFFFAOYSA-N 0 0 434.920 4.567 50 10 IJCARN COc1ccc(-n2c(C)cc(C(=O)COC(=O)c3ccccc3Br)c2C)cc1 ZINC000025389590 557207402 /nfs/dbraw/zinc/20/74/02/557207402.db2.gz CNSKWOPYRKHMPK-UHFFFAOYSA-N 0 0 442.309 4.905 50 10 IJCARN CC1=NN(c2ccc(Br)cc2)C(=O)C1=CNc1ccccc1Br ZINC000101114333 557256570 /nfs/dbraw/zinc/25/65/70/557256570.db2.gz IVVSEQWWDVQHMH-GXDHUFHOSA-N 0 0 435.119 4.930 50 10 IJCARN Cc1cc(/C=C2\NC(=S)N(Cc3ccccc3Cl)C2=O)c(C)n1Cc1ccco1 ZINC000015282230 568754860 /nfs/dbraw/zinc/75/48/60/568754860.db2.gz FAZZTISHKXPCQP-JAIQZWGSSA-N 0 0 425.941 4.657 50 10 IJCARN CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C(F)(F)F)oc2c(C[NH+](C)C)c1[O-] ZINC000001276171 568775654 /nfs/dbraw/zinc/77/56/54/568775654.db2.gz GXSPYYFRNLHLAM-UHFFFAOYSA-N 0 0 435.398 4.537 50 10 IJCARN O=C(NN1C(=O)/C(=C/c2c3ccccc3cc3ccccc32)SC1=S)c1ccncc1 ZINC000001797069 568908178 /nfs/dbraw/zinc/90/81/78/568908178.db2.gz VVDWGTYOIOWHRA-STZFKDTASA-N 0 0 441.537 4.934 50 10 IJCARN COc1ccc([C@H]2c3cccn3CCCN2Cc2ccc(N(C)C)cc2)c(OC)c1OC ZINC000036348524 569081905 /nfs/dbraw/zinc/08/19/05/569081905.db2.gz DQXQCPBDOKSXNZ-DEOSSOPVSA-N 0 0 435.568 4.575 50 10 IJCARN CCN(CC)c1ccc(CNC(=O)[C@H]2CCCN(c3ncc(-c4ccccc4)cn3)C2)cc1 ZINC000065023765 569089513 /nfs/dbraw/zinc/08/95/13/569089513.db2.gz SRTHIBLJORAMHX-QHCPKHFHSA-N 0 0 443.595 4.523 50 10 IJCARN CCc1csc(-c2csc(S(=O)(=O)NCc3ccc(N4CCCCC4)cc3)c2)n1 ZINC000065116833 569107521 /nfs/dbraw/zinc/10/75/21/569107521.db2.gz MITPPUMUNVIPRB-UHFFFAOYSA-N 0 0 447.651 4.903 50 10 IJCARN CC(=O)N1CCC2(CC1)N=C(c1ccc(C)cc1C)C[C@@H](c1cc(Cl)ccc1O)N2 ZINC000065298053 569131789 /nfs/dbraw/zinc/13/17/89/569131789.db2.gz ABHUYOSTQLKWMM-QFIPXVFZSA-N 0 0 425.960 4.525 50 10 biogenic IJCARN CN(C)c1ccc([C@H](CNC(=O)c2c(F)cccc2F)N2CCc3ccccc3C2)cc1 ZINC000016914211 569166136 /nfs/dbraw/zinc/16/61/36/569166136.db2.gz LWZUZZZBZXEHFV-DEOSSOPVSA-N 0 0 435.518 4.560 50 10 IJCARN COc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OC(=O)c1oc2ccccc2c1C ZINC000002202406 569192684 /nfs/dbraw/zinc/19/26/84/569192684.db2.gz SMFXEFOHBVQCIH-WQRHYEAKSA-N 0 0 439.514 4.800 50 10 IJCARN CC[C@H](C)N(Cc1ccc(N(CC)CC)cc1OS(=O)(=O)CC)C(=O)CC(C)(C)C ZINC000037403565 569195059 /nfs/dbraw/zinc/19/50/59/569195059.db2.gz MMSHVYRNDOOYSI-SFHVURJKSA-N 0 0 440.650 4.825 50 10 IJCARN COc1cc(/C=C2\N=C(c3ccccc3)N(c3ccc(C)c(F)c3)C2=O)cc(OC)c1OC ZINC000027521792 569218940 /nfs/dbraw/zinc/21/89/40/569218940.db2.gz KEWYCFRJYNFXCD-MTJSOVHGSA-N 0 0 446.478 4.994 50 10 IJCARN CCOc1ccc(/C=C2/SC(N3CCN(c4ccc(C)c(Cl)c4)CC3)=NC2=O)cc1 ZINC000002319166 569273417 /nfs/dbraw/zinc/27/34/17/569273417.db2.gz JSUMBMMQVQKWMV-KGENOOAVSA-N 0 0 441.984 4.840 50 10 IJCARN COC(=O)CC1CC[NH+](Cc2c3c(C(=O)c4ccc(Cl)cc4)coc3ccc2[O-])CC1 ZINC000252511098 569288198 /nfs/dbraw/zinc/28/81/98/569288198.db2.gz ZTTCJOHEOZRYSK-UHFFFAOYSA-N 0 0 441.911 4.798 50 10 IJCARN CCCc1ccc2c(N)c(C(=O)OC3CCN(C(=O)Nc4ccccc4)CC3)sc2n1 ZINC000215746189 569415279 /nfs/dbraw/zinc/41/52/79/569415279.db2.gz LYDJAXLXASAJET-UHFFFAOYSA-N 0 0 438.553 4.684 50 10 IJCARN Cc1cc(C(=O)COC(=O)c2ccccc2[N+](=O)[O-])c(C)n1-c1ccc(OC(F)F)cc1 ZINC000003337033 569446698 /nfs/dbraw/zinc/44/66/98/569446698.db2.gz INVUZIKWJWLSOR-UHFFFAOYSA-N 0 0 444.390 4.643 50 10 IJCARN O=C(CCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1cccc(C(F)(F)F)c1 ZINC000008820253 569477024 /nfs/dbraw/zinc/47/70/24/569477024.db2.gz NEFOTPNLNALMMC-GXDHUFHOSA-N 0 0 426.441 4.528 50 10 IJCARN CC1=NN(c2ccccc2)C(=O)/C1=C/c1cccc(OS(=O)(=O)c2ccc(C)cc2)c1 ZINC000008952170 569489977 /nfs/dbraw/zinc/48/99/77/569489977.db2.gz AOIWDCZRHNJABF-XQNSMLJCSA-N 0 0 432.501 4.569 50 10 IJCARN Cc1cc(C(=O)CSc2nnc(Cc3csc(C)n3)o2)c(C)n1-c1ccc(F)cc1 ZINC000009127180 569505107 /nfs/dbraw/zinc/50/51/07/569505107.db2.gz RCQMKQGZTZKDHY-UHFFFAOYSA-N 0 0 442.541 4.947 50 10 IJCARN CC(=O)[C@H]1[C@H](c2ccccc2F)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N21 ZINC000009161220 569508739 /nfs/dbraw/zinc/50/87/39/569508739.db2.gz RMKZDYUYSXRWBX-DSITVLBTSA-N 0 0 437.470 4.848 50 10 IJCARN COc1ccc([C@H]2[C@H](C(C)=O)N3c4ccccc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)cc1 ZINC000009191975 569510736 /nfs/dbraw/zinc/51/07/36/569510736.db2.gz WUTWBAGRLZOVEL-ZNZIZOMTSA-N 0 0 449.506 4.718 50 10 IJCARN COc1ccc(C2=NN(C(=S)Nc3ccccc3)[C@H](c3ccccc3O)C2)c(OC)c1 ZINC000009246846 569515511 /nfs/dbraw/zinc/51/55/11/569515511.db2.gz ZNYWVVJSWHRBRN-NRFANRHFSA-N 0 0 433.533 4.958 50 10 IJCARN Cc1cc(/C=C2\C(=N)N3N=C(c4cccs4)SC3=NC2=O)c(C)n1-c1ccccc1F ZINC000009293239 569520137 /nfs/dbraw/zinc/52/01/37/569520137.db2.gz NNBLCZIZDVAPTI-XCOJNYNVSA-N 0 0 449.536 4.962 50 10 IJCARN Cc1cc(C(=O)CSc2nnc(-c3cccnc3)n2C)c(C)n1-c1ccc2c(c1)CCC2 ZINC000009349279 569524656 /nfs/dbraw/zinc/52/46/56/569524656.db2.gz QXCAZEJAXGZZDA-UHFFFAOYSA-N 0 0 443.576 4.748 50 10 IJCARN Cc1cc(C(=O)CSc2nnc(-c3ccncc3)n2C)c(C)n1-c1ccc2c(c1)CCC2 ZINC000009795574 569568419 /nfs/dbraw/zinc/56/84/19/569568419.db2.gz FXTPFFLIFJPKEQ-UHFFFAOYSA-N 0 0 443.576 4.748 50 10 IJCARN Cc1nc(Nc2ccc(Cl)cn2)sc1C(=O)NCc1ccc(N2CCCC2)cc1 ZINC000071326753 569574960 /nfs/dbraw/zinc/57/49/60/569574960.db2.gz SGDPMANJZOJVEV-UHFFFAOYSA-N 0 0 427.961 4.774 50 10 IJCARN CCOC(=O)N1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3cc(Cl)ccc3O)=NN12 ZINC000010214111 569579085 /nfs/dbraw/zinc/57/90/85/569579085.db2.gz WEQIJDFTHFENDK-IBGZPJMESA-N 0 0 441.915 4.538 50 10 IJCARN Cc1ccccc1N1C(=O)C(=Cc2ccc(N(C)C)cc2)C(=O)N(c2ccccc2C)C1=O ZINC000000977714 132236576 /nfs/dbraw/zinc/23/65/76/132236576.db2.gz DNLMOJMZTDXRHS-UHFFFAOYSA-N 0 0 439.515 4.953 50 10 IJCARN Cc1ccc(N2CCN(C3=NC(=O)/C(=C/c4ccc(N(C)C)cc4)S3)CC2)cc1Cl ZINC000001903022 132247413 /nfs/dbraw/zinc/24/74/13/132247413.db2.gz BWXNVVYOIFVGDZ-STZFKDTASA-N 0 0 441.000 4.507 50 10 IJCARN Cc1ccc(N2C(=O)CN(c3ccccc3C)C(=O)[C@H]2c2ccc(N(C)C)cc2)c(C)c1 ZINC000005452294 132275318 /nfs/dbraw/zinc/27/53/18/132275318.db2.gz NLHSBOVNOLXJAQ-AREMUKBSSA-N 0 0 427.548 4.799 50 10 IJCARN CN(Cc1ccc(N2CCCCC2)cc1)C(=O)Cc1csc(NC(=O)c2ccccc2)n1 ZINC000010309267 132335526 /nfs/dbraw/zinc/33/55/26/132335526.db2.gz QLKFEHHVYIFPDK-UHFFFAOYSA-N 0 0 448.592 4.587 50 10 IJCARN Cc1ccc(N2C(=O)/C(=C/c3ccc(O)cc3)C(=O)N(c3ccccc3)C2=S)cc1C ZINC000013563173 132350106 /nfs/dbraw/zinc/35/01/06/132350106.db2.gz HIWQAFNHXBDDNM-PXLXIMEGSA-N 0 0 428.513 4.757 50 10 IJCARN CCOc1ccc(CC(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)cc1 ZINC000015780701 520936975 /nfs/dbraw/zinc/93/69/75/520936975.db2.gz AWRRNUZULPJALO-HHHXNRCGSA-N 0 0 443.591 4.614 50 10 IJCARN COc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OCCOc1ccc(C)cc1C ZINC000022228868 521973752 /nfs/dbraw/zinc/97/37/52/521973752.db2.gz XBRLXPUVENCPMH-MOSHPQCFSA-N 0 0 429.563 4.601 50 10 IJCARN COc1ccc(C(=O)Nc2cc(N3CCCn4c(nc5ccccc54)C3)ccc2OC)cc1 ZINC000020736880 523744624 /nfs/dbraw/zinc/74/46/24/523744624.db2.gz OZHGBMHOJPDOLB-UHFFFAOYSA-N 0 0 442.519 4.716 50 10 IJCARN Cc1ccc(NC=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)cc1C ZINC000001068943 525272841 /nfs/dbraw/zinc/27/28/41/525272841.db2.gz WRAWKJYTRFOWSR-UHFFFAOYSA-N 0 0 427.529 4.964 50 10 IJCARN N=C1/C(=C/c2ccc(OCCOc3ccccc3)c(Cl)c2)C(=O)N=C2SC=CN21 ZINC000020032236 526837350 /nfs/dbraw/zinc/83/73/50/526837350.db2.gz ARSKNQKSDJVSIO-OMLAYDHKSA-N 0 0 425.897 4.575 50 10 IJCARN COc1ccc(N2CCN(C(=O)Cn3c(-c4cccs4)cc4ccccc43)CC2)cc1 ZINC000008602208 536684336 /nfs/dbraw/zinc/68/43/36/536684336.db2.gz CLKXPQQEGKQUDR-UHFFFAOYSA-N 0 0 431.561 4.727 50 10 IJCARN CCOC(=O)c1sc2nc3c(c(-c4ccc(OC)cc4)c2c1N)-c1ccccc1C3=O ZINC000000688126 555541012 /nfs/dbraw/zinc/54/10/12/555541012.db2.gz IFBAPYJJQSENLC-UHFFFAOYSA-N 0 0 430.485 4.942 50 10 IJCARN COc1ccc([C@H](NC(=O)CCc2ccccc2)c2ccc3cccnc3c2O)cc1OC ZINC000000801022 555558936 /nfs/dbraw/zinc/55/89/36/555558936.db2.gz ZAAFQAWOULZVHU-VWLOTQADSA-N 0 0 442.515 4.796 50 10 IJCARN Cc1ccc(OCCOCCOc2cccc(/C=C3/SC(=S)N(C)C3=O)c2)cc1C ZINC000002964236 555868229 /nfs/dbraw/zinc/86/82/29/555868229.db2.gz BUVCMCHJRHTNNJ-RCCKNPSSSA-N 0 0 443.590 4.609 50 10 IJCARN CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)/C1=C/c1ccc(N(C)C)cc1 ZINC000008435421 556173322 /nfs/dbraw/zinc/17/33/22/556173322.db2.gz VSUNGBQYACGMKK-YBFXNURJSA-N 0 0 433.493 4.590 50 10 IJCARN CCCOc1ccc(/C=C2/C(C)=NN(c3ccc(C(=O)OC(C)C)cc3)C2=O)cc1OC ZINC000008443135 556177974 /nfs/dbraw/zinc/17/79/74/556177974.db2.gz QDWDFJBXKYGMSE-STZFKDTASA-N 0 0 436.508 4.855 50 10 IJCARN COC(=O)N1[C@@H](c2ccccc2)N(c2ccc(OC)cc2)[C@H](c2ccccc2)N1C(=O)OC ZINC000008446424 556180406 /nfs/dbraw/zinc/18/04/06/556180406.db2.gz GSMHXXPGJJNLAX-GOTSBHOMSA-N 0 0 447.491 4.965 50 10 IJCARN CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2OCCOc2ccc(C)cc2)SC1=S ZINC000013943152 556340645 /nfs/dbraw/zinc/34/06/45/556340645.db2.gz HBDRCXAQYCHJAB-CPNJWEJPSA-N 0 0 444.534 4.582 50 10 IJCARN O=C(CCCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1cccc(C(F)(F)F)c1 ZINC000011859670 556368211 /nfs/dbraw/zinc/36/82/11/556368211.db2.gz SCUJGOKYHNOBSS-RVDMUPIBSA-N 0 0 440.468 4.919 50 10 IJCARN COc1cc(/C=C2\SC(=S)N(c3ccccc3F)C2=O)cc(Br)c1O ZINC000028963862 556465301 /nfs/dbraw/zinc/46/53/01/556465301.db2.gz LFMVKIQAIACRBO-ZSOIEALJSA-N 0 0 440.315 4.708 50 10 IJCARN Cc1ccc(N2C(=O)CN(c3ccccc3F)C(=O)[C@H]2c2ccc(N(C)C)cc2)c(C)c1 ZINC000015412641 556525395 /nfs/dbraw/zinc/52/53/95/556525395.db2.gz QPGTZIXJXVJGBJ-RUZDIDTESA-N 0 0 431.511 4.630 50 10 IJCARN Cc1cc(/C=C2/C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)c(C)n1-c1c(C)cccc1C ZINC000034689899 556580917 /nfs/dbraw/zinc/58/09/17/556580917.db2.gz IJOVNCYVRSYQOP-IEMABWPGSA-N 0 0 445.470 4.892 50 10 IJCARN Cc1cccc(-n2cccc2/C=C2\C(=N)N3N=C(c4ccc(F)cc4)SC3=NC2=O)c1C ZINC000032964294 556587088 /nfs/dbraw/zinc/58/70/88/556587088.db2.gz RHRQEOXBPNIOAW-OAHXEOETSA-N 0 0 443.507 4.901 50 10 IJCARN COc1cccc2cc(-c3nn(-c4ccccc4)cc3C=C3SC(=S)NC3=O)oc21 ZINC000016736936 556633655 /nfs/dbraw/zinc/63/36/55/556633655.db2.gz MHKDRTOCGHHHDI-WQRHYEAKSA-N 0 0 433.514 4.783 50 10 IJCARN COc1cccc2cc(-c3cc(=O)oc4c3ccc([O-])c4C[NH+]3CCCCCC3)c(=O)oc21 ZINC000011866209 556665966 /nfs/dbraw/zinc/66/59/66/556665966.db2.gz DRIJSUQIIIDMSF-UHFFFAOYSA-N 0 0 447.487 4.657 50 10 IJCARN CN(Cc1ccccc1O)C(=O)c1cccnc1Oc1ccc(F)cc1Br ZINC000058380406 556784381 /nfs/dbraw/zinc/78/43/81/556784381.db2.gz ZDAADJPENMELHB-UHFFFAOYSA-N 0 0 431.261 4.753 50 10 IJCARN O=C(Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)c3ccccc3)cc1C2=O)c1ccccc1 ZINC000019800163 556917499 /nfs/dbraw/zinc/91/74/99/556917499.db2.gz BEGIKIVKUQSREV-UHFFFAOYSA-N 0 0 446.462 4.967 50 10 IJCARN Cc1ccc(N2C=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccccc32)cc1Cl ZINC000049003826 557091981 /nfs/dbraw/zinc/09/19/81/557091981.db2.gz CJKPGMVLFCMDPJ-UHFFFAOYSA-N 0 0 430.957 4.674 50 10 IJCARN O=C1/C(=C\c2ccc(Br)cc2)SC(=S)N1c1ccc2c(c1)OCCO2 ZINC000098002431 557189179 /nfs/dbraw/zinc/18/91/79/557189179.db2.gz FHSQYPDNYXZWFF-CXUHLZMHSA-N 0 0 434.336 4.626 50 10 IJCARN Cc1cc(C(=O)COC(=O)c2c(Cl)nc3sccn32)c(C)n1-c1ccccc1F ZINC000010992149 557218645 /nfs/dbraw/zinc/21/86/45/557218645.db2.gz GENFRPXTSTVVHO-UHFFFAOYSA-N 0 0 431.876 4.636 50 10 IJCARN O=C(CCCCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1cccc(O)c1 ZINC000026771441 557247777 /nfs/dbraw/zinc/24/77/77/557247777.db2.gz JHNSPJRUHFAWIW-GHRIWEEISA-N 0 0 432.592 4.854 50 10 IJCARN Cc1cccc(C(=O)Oc2ccc(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)cc2)c1 ZINC000027015574 557253567 /nfs/dbraw/zinc/25/35/67/557253567.db2.gz YLGOBLMWDCUUGS-KYYPIKSYSA-N 0 0 439.558 4.594 50 10 IJCARN CC1=NN(c2cccc(Cl)c2)C(=O)C1=CNc1cccc2c(O)c3ccccc3c(O)c12 ZINC000101125284 557261218 /nfs/dbraw/zinc/26/12/18/557261218.db2.gz BCIIGVGKEFMADL-XYLSPAALSA-N 0 0 443.890 4.796 50 10 IJCARN COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(C)c3C)C2=O)cc1 ZINC000001218662 568740872 /nfs/dbraw/zinc/74/08/72/568740872.db2.gz UTKNOSRPYKTUEW-UYRXBGFRSA-N 0 0 426.563 4.542 50 10 IJCARN COCCn1c(-c2ccc(OC)cc2)cnc1SCC(=O)Nc1cccc(Cl)c1 ZINC000044085867 568747312 /nfs/dbraw/zinc/74/73/12/568747312.db2.gz BMARZNWFQHKLSP-UHFFFAOYSA-N 0 0 431.945 4.589 50 10 IJCARN COc1ccccc1Nc1ccc(N[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1 ZINC000089518857 568929071 /nfs/dbraw/zinc/92/90/71/568929071.db2.gz GOZGNDOUQHDERN-HNNXBMFYSA-N 0 0 436.468 4.795 50 10 IJCARN CCN1c2ccc(C)cc2S/C1=C\c1sc2ccccc2[n+]1CCCS(=O)(=O)[O-] ZINC000013120101 569125140 /nfs/dbraw/zinc/12/51/40/569125140.db2.gz IEAXETDXSLLNOH-UHFFFAOYSA-O 0 0 447.627 4.706 50 10 IJCARN O=C1N=C(Nc2cccc(C(F)(F)F)c2)SC1=Cc1ccc(N2CCOCC2)cc1 ZINC000065552188 569139563 /nfs/dbraw/zinc/13/95/63/569139563.db2.gz HUSQTHXFDPVPBW-PDGQHHTCSA-N 0 0 433.455 4.624 50 10 IJCARN CCN(CC)c1ccc(CN(CC(C)C)C(=O)CC(C)(C)C)c(OS(=O)(=O)CC)c1 ZINC000037421018 569195569 /nfs/dbraw/zinc/19/55/69/569195569.db2.gz XRNAUNPLZIGCRN-UHFFFAOYSA-N 0 0 440.650 4.682 50 10 IJCARN Cc1cccc(OCCOc2ccc(/C=C3/C(=N)N4C=CSC4=NC3=O)cc2Cl)c1 ZINC000020032260 569332494 /nfs/dbraw/zinc/33/24/94/569332494.db2.gz WRKWWSRRNWASRE-WPTKKBASSA-N 0 0 439.924 4.883 50 10 IJCARN COc1cccc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4cc(C)ccc4O)=NN32)c1OC ZINC000020071101 569333579 /nfs/dbraw/zinc/33/35/79/569333579.db2.gz XXRRSQTXBDQUFM-IBVKSMDESA-N 0 0 446.503 4.969 50 10 IJCARN Cc1ccc(-n2cccc2/C=C2\C(=N)N3N=C(Cc4ccccc4)SC3=NC2=O)cc1 ZINC000020211177 569356235 /nfs/dbraw/zinc/35/62/35/569356235.db2.gz VEUHYYMJJRLXED-NCNWTYLVSA-N 0 0 425.517 4.648 50 10 IJCARN CCC1=NN2C(=NC(=O)/C(=C\c3cc(C)n(-c4cc(Cl)ccc4OC)c3C)C2=N)S1 ZINC000080348145 569363222 /nfs/dbraw/zinc/36/32/22/569363222.db2.gz DAIPJTPKFQBRSW-POCCGPMPSA-N 0 0 441.944 4.785 50 10 IJCARN Cc1[n-]n(-c2ccc(I)cc2)c(=O)c1C=Nc1ccccc1Cl ZINC000095471596 569372030 /nfs/dbraw/zinc/37/20/30/569372030.db2.gz DEPKNOMKHUUMMW-UVTDQMKNSA-N 0 0 437.668 4.663 50 10 IJCARN Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(C)cc3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000002619730 569410825 /nfs/dbraw/zinc/41/08/25/569410825.db2.gz BIXFJGUALFIYLW-VWLOTQADSA-N 0 0 449.938 4.706 50 10 IJCARN Cc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(N(C)C)cc2)N2NC=NC2=N3)cc1 ZINC000002915192 569425178 /nfs/dbraw/zinc/42/51/78/569425178.db2.gz BQZSUPHEWNVWTL-CLJLJLNGSA-N 0 0 435.531 4.865 50 10 IJCARN Cc1cc(C=C2C(=O)OC(C)(C)OC2=O)c(C)n1-c1cc(C(F)(F)F)ccc1Cl ZINC000003193599 569441515 /nfs/dbraw/zinc/44/15/15/569441515.db2.gz QDEFNXXKCSBHBG-UHFFFAOYSA-N 0 0 427.806 4.986 50 10 IJCARN COc1ccccc1C(=O)OCC(=O)c1cc(C)n(-c2ccc(OC(F)F)cc2)c1C ZINC000003277865 569443758 /nfs/dbraw/zinc/44/37/58/569443758.db2.gz LSRJYUQKNDDHRD-UHFFFAOYSA-N 0 0 429.419 4.744 50 10 IJCARN Cc1nc2ccccc2c(C)c1CC(=O)N(Cc1ccc(N(C)C)cc1)C[C@@H]1CCCO1 ZINC000008428278 569464214 /nfs/dbraw/zinc/46/42/14/569464214.db2.gz UBMJKOKDCVSLEK-QHCPKHFHSA-N 0 0 431.580 4.668 50 10 IJCARN CCOc1ccc(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)c(OCC)c1 ZINC000008721792 569471779 /nfs/dbraw/zinc/47/17/79/569471779.db2.gz FGADVPIDOBOLAP-WOJGMQOQSA-N 0 0 430.507 4.798 50 10 IJCARN COc1cccc(/C=C2\SC(=S)N(C)C2=O)c1OCCCOc1cc(C)cc(C)c1 ZINC000008915953 569485711 /nfs/dbraw/zinc/48/57/11/569485711.db2.gz HXEJFEKHNRZUKX-ZHZULCJRSA-N 0 0 443.590 4.991 50 10 IJCARN CCC(CC)C1=NN2C(=NC(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C2=N)S1 ZINC000009185264 569510060 /nfs/dbraw/zinc/51/00/60/569510060.db2.gz SIRQTULUHLAVLB-HLLBZCHMSA-N 0 0 437.481 4.910 50 10 IJCARN CC(=O)[C@H]1[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(F)ccc3N12 ZINC000009210727 569511680 /nfs/dbraw/zinc/51/16/80/569511680.db2.gz BEXVXZJFNJFRKD-SDHOMARFSA-N 0 0 437.470 4.848 50 10 IJCARN COc1ccc(C2=NN(C(=S)Nc3ccccc3)[C@@H](c3ccccc3O)C2)c(OC)c1 ZINC000009246847 569515520 /nfs/dbraw/zinc/51/55/20/569515520.db2.gz ZNYWVVJSWHRBRN-OAQYLSRUSA-N 0 0 433.533 4.958 50 10 IJCARN COc1ccc(N2CCN(C(=O)c3cc(-c4ccccc4)nn3-c3ccccc3)CC2)cc1 ZINC000009120983 132226712 /nfs/dbraw/zinc/22/67/12/132226712.db2.gz CUSPURUZRAJVAH-UHFFFAOYSA-N 0 0 438.531 4.510 50 10 IJCARN CCOc1ccc(/C=C2/SC(N3CCN(c4cccc(Cl)c4)CC3)=NC2=O)cc1 ZINC000001471559 132245759 /nfs/dbraw/zinc/24/57/59/132245759.db2.gz CMKNGDOSONWZDB-XSFVSMFZSA-N 0 0 427.957 4.531 50 10 IJCARN COc1ccc(Nc2cc(N3CCN(C)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000002308376 132251874 /nfs/dbraw/zinc/25/18/74/132251874.db2.gz PKNVXMWDLNVPJO-UHFFFAOYSA-N 0 0 440.503 4.543 50 10 IJCARN CC[n+]1c(/C=C2\C=Cc3ccccc3N2CCCS(=O)(=O)[O-])ccc2cc(C)ccc21 ZINC000003656571 132267093 /nfs/dbraw/zinc/26/70/93/132267093.db2.gz LXEZUUHSAUKJPV-UHFFFAOYSA-O 0 0 435.569 4.608 50 10 IJCARN CN1CCN(c2cc(Nc3cccc(F)c3)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000003741837 132267933 /nfs/dbraw/zinc/26/79/33/132267933.db2.gz YAEYPXUPMPCCCS-UHFFFAOYSA-N 0 0 428.467 4.674 50 10 IJCARN Cc1ccc(N2C(=O)/C(=C\c3ccc(N(C)C)o3)C(=O)N(c3ccccc3)C2=S)cc1C ZINC000008426584 132281653 /nfs/dbraw/zinc/28/16/53/132281653.db2.gz ZXYPTSHRBZGVPJ-QNGOZBTKSA-N 0 0 445.544 4.711 50 10 IJCARN O=C1N=C(N2CCN(c3ccccc3)CC2)S/C1=C/c1ccc(-c2ccc(F)cc2)o1 ZINC000009089636 132302440 /nfs/dbraw/zinc/30/24/40/132302440.db2.gz OFXXRZQGQNDYMI-CJLVFECKSA-N 0 0 433.508 4.878 50 10 IJCARN CN(C)c1ccc([C@H]2C(=O)N(c3ccccc3F)CC(=O)N2c2ccc(Cl)cc2)cc1 ZINC000009130180 132305974 /nfs/dbraw/zinc/30/59/74/132305974.db2.gz UORKBNDEXWBFED-QHCPKHFHSA-N 0 0 437.902 4.666 50 10 IJCARN CC(=O)[C@@H]1[C@H](c2ccccc2F)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N21 ZINC000035840313 518211598 /nfs/dbraw/zinc/21/15/98/518211598.db2.gz RMKZDYUYSXRWBX-DSNGMDLFSA-N 0 0 437.470 4.848 50 10 IJCARN CCCOc1ccc(/C=C2\SC(N3CCN(c4cccc(Cl)c4)CC3)=NC2=O)cc1 ZINC000033928779 520321248 /nfs/dbraw/zinc/32/12/48/520321248.db2.gz FCMVALLIZPKKMG-QNGOZBTKSA-N 0 0 441.984 4.921 50 10 IJCARN CC1=CC2=NC(=O)/C(=C\c3cccn3CCCOc3cc(C)c(Cl)c(C)c3)C(=N)N2O1 ZINC000032969703 520854803 /nfs/dbraw/zinc/85/48/03/520854803.db2.gz OVLBINCKFWEVMW-HRXHUYTNSA-N 0 0 438.915 4.678 50 10 IJCARN CN(C)c1ccc([C@H]2c3cccn3-c3ccccc3CN2C(=O)NCc2ccco2)cc1 ZINC000021891943 522252155 /nfs/dbraw/zinc/25/21/55/522252155.db2.gz NTPRSRLWWUBVJT-VWLOTQADSA-N 0 0 426.520 4.951 50 10 IJCARN COc1ccc(N2CCN(c3cc(C(=O)N[C@@H](C)CC(C)C)c4ccccc4n3)CC2)cc1 ZINC000023334970 524433483 /nfs/dbraw/zinc/43/34/83/524433483.db2.gz ONTNIWNVAJUITK-FQEVSTJZSA-N 0 0 446.595 4.734 50 10 IJCARN COc1cccc(CN2CCCC[C@@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)c1O ZINC000012308620 525934430 /nfs/dbraw/zinc/93/44/30/525934430.db2.gz DAGAVIDSVGJBFC-OAQYLSRUSA-N 0 0 433.508 4.581 50 10 IJCARN Cc1cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c(C)n1-c1ccc(O)cc1 ZINC000016156318 526088348 /nfs/dbraw/zinc/08/83/48/526088348.db2.gz CMGTUOUHEXERBS-CIAFOILYSA-N 0 0 449.488 4.944 50 10 IJCARN Cc1cc(C(=O)CNC(=O)NCc2ccccc2)c(C)n1-c1ccc(Br)cc1 ZINC000012523208 526209162 /nfs/dbraw/zinc/20/91/62/526209162.db2.gz FKJLUNIYJWKFMO-UHFFFAOYSA-N 0 0 440.341 4.539 50 10 IJCARN N=C1/C(=C/c2ccc(Cl)cc2)C(=O)N=C2SC(SCCOc3ccccc3)=NN21 ZINC000033349113 526837379 /nfs/dbraw/zinc/83/73/79/526837379.db2.gz AQTJAQOGNKUOIC-SKQNHENMSA-N 0 0 442.953 4.729 50 10 IJCARN N=C1/C(=C\c2ccc(-c3ccc(F)c(Cl)c3)o2)C(=O)N=C2SC(C(F)(F)F)=NN21 ZINC000012436784 526838280 /nfs/dbraw/zinc/83/82/80/526838280.db2.gz VCZQQMOUTKGJFO-POLJFVILSA-N 0 0 442.781 4.921 50 10 IJCARN NC(=O)C1CCN(C(=O)c2ccc(-n3c(-c4ccccc4)cc4c3CCCCC4)cc2)CC1 ZINC000020902469 526856585 /nfs/dbraw/zinc/85/65/85/526856585.db2.gz ZNSDYIRKKSSWGT-UHFFFAOYSA-N 0 0 441.575 4.751 50 10 IJCARN CC(C)Oc1ccc(/C=C2/SC(N3CCN(c4ccc(Cl)cc4)CC3)=NC2=O)cc1 ZINC000002310933 534971280 /nfs/dbraw/zinc/97/12/80/534971280.db2.gz QONSVUHTITYFFM-RCCKNPSSSA-N 0 0 441.984 4.920 50 10 IJCARN CCOc1ccccc1/C=C1/SC(N2CCN(c3cccc(Cl)c3)CC2)=NC1=O ZINC000001182816 535486225 /nfs/dbraw/zinc/48/62/25/535486225.db2.gz SZKRISUKTXRDOR-XSFVSMFZSA-N 0 0 427.957 4.531 50 10 IJCARN CCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1ccc(N(C)C)cc1 ZINC000000684705 555539493 /nfs/dbraw/zinc/53/94/93/555539493.db2.gz DAVYRIRXDQBWOI-JOCHJYFZSA-N 0 0 435.553 4.551 50 10 IJCARN COc1ccc(OCCOc2ccc(Cl)cc2)c(/C=C2\SC(=S)N(C)C2=O)c1 ZINC000002811889 555827622 /nfs/dbraw/zinc/82/76/22/555827622.db2.gz AAMGLNUFIBQCPK-PDGQHHTCSA-N 0 0 435.954 4.637 50 10 IJCARN COc1cc(C=C2SC(=S)NC2=O)ccc1OCCCOc1ccccc1Cl ZINC000002878603 555853580 /nfs/dbraw/zinc/85/35/80/555853580.db2.gz RZTOHWFVEFVAIE-LDADJPATSA-N 0 0 435.954 4.685 50 10 IJCARN Cc1ccc(NC(=O)CN2C(=O)S/C(=C/C=C/c3ccc(N(C)C)cc3)C2=O)cc1C ZINC000006432327 556087257 /nfs/dbraw/zinc/08/72/57/556087257.db2.gz RBMUAVZMRAMQLF-FZTLNYMGSA-N 0 0 435.549 4.601 50 10 IJCARN CCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4cc(C)cc(C)c4)cc3)C2=N)S1 ZINC000013895241 556328532 /nfs/dbraw/zinc/32/85/32/556328532.db2.gz WULUADBZGNAVBV-FTNSYOLJSA-N 0 0 448.548 4.790 50 10 IJCARN CC(C)CC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4ccccc4)cc3)C2=N)S1 ZINC000013942313 556339406 /nfs/dbraw/zinc/33/94/06/556339406.db2.gz ZEOYMJWQRMPNDF-JRCZNVDKSA-N 0 0 448.548 4.810 50 10 IJCARN Cc1ccc2c(=O)cc(C(=O)N(Cc3ccco3)Cc3ccc(N(C)C)cc3)oc2c1C ZINC000015831324 556554931 /nfs/dbraw/zinc/55/49/31/556554931.db2.gz WICSLCZYKUTPFS-UHFFFAOYSA-N 0 0 430.504 4.911 50 10 IJCARN CCOc1cccc([C@@H]2Nc3sc4c(c3C(=O)N2)CCN(Cc2ccccc2)C4)c1O ZINC000015947346 556568042 /nfs/dbraw/zinc/56/80/42/556568042.db2.gz NNWKWZRBKGPWMN-QFIPXVFZSA-N 0 0 435.549 4.840 50 10 IJCARN N=C1/C(=C\c2cccn2-c2ccc([N+](=O)[O-])cc2)C(=O)N=C2SC(C3CCCCC3)=NN21 ZINC000032964464 556587182 /nfs/dbraw/zinc/58/71/82/556587182.db2.gz GZJVKNUUWRVWBQ-ZKEXVTLTSA-N 0 0 448.508 4.585 50 10 IJCARN N=C1/C(=C\c2cccn2-c2cccc(Cl)c2)C(=O)N=C2SC(Cc3ccccc3)=NN21 ZINC000032964436 556587267 /nfs/dbraw/zinc/58/72/67/556587267.db2.gz NCOIABQTZPTZDB-JNCKMBBWSA-N 0 0 445.935 4.993 50 10 IJCARN CN(C)c1ccc(CNC(=O)c2ccc3c(c2)NC(=O)/C(=C\c2ccc(Cl)cc2)O3)cc1 ZINC000032983639 556603601 /nfs/dbraw/zinc/60/36/01/556603601.db2.gz VHAOFMZFOPBAAR-YDZHTSKRSA-N 0 0 447.922 4.708 50 10 IJCARN O=C1NN(c2ccccc2)C(=O)/C1=C\c1cn(Cc2ccccc2Cl)c2ccccc12 ZINC000016488430 556611832 /nfs/dbraw/zinc/61/18/32/556611832.db2.gz SOTAPEXVWFGDQZ-STZFKDTASA-N 0 0 427.891 4.804 50 10 IJCARN CCOc1cc(Br)cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)c1O ZINC000016676126 556622408 /nfs/dbraw/zinc/62/24/08/556622408.db2.gz BVTABLAYQHEZDJ-OQLLNIDSSA-N 0 0 436.352 4.959 50 10 IJCARN O=C1NC(=S)NC(=O)C1=Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 ZINC000017197214 556672875 /nfs/dbraw/zinc/67/28/75/556672875.db2.gz HUVZYCGFCLTPTE-UHFFFAOYSA-N 0 0 430.316 4.751 50 10 IJCARN COc1ccc(CC(=O)OCC(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)cc1 ZINC000003360054 556811765 /nfs/dbraw/zinc/81/17/65/556811765.db2.gz JZKFMTYSCCKZNE-UHFFFAOYSA-N 0 0 443.446 4.673 50 10 IJCARN COc1ccccc1/C=C1\SC(=S)N(CNc2cccc(Br)c2)C1=O ZINC000334160740 556836807 /nfs/dbraw/zinc/83/68/07/556836807.db2.gz LIDMAOGHHBUVMF-SXGWCWSVSA-N 0 0 435.368 4.729 50 10 IJCARN O=C(Nc1cccc(NC(=O)N(Cc2ccccc2O)C[C@@H]2CCCO2)c1)c1ccccc1 ZINC000048237989 557026250 /nfs/dbraw/zinc/02/62/50/557026250.db2.gz XQLWHCIEZFWZSO-QHCPKHFHSA-N 0 0 445.519 4.858 50 10 IJCARN Cc1ccc(N2C=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccc(Cl)cc32)cc1C ZINC000049003966 557091969 /nfs/dbraw/zinc/09/19/69/557091969.db2.gz ZSMWOQOVFCMPIM-UHFFFAOYSA-N 0 0 444.984 4.982 50 10 IJCARN CN(C)c1ccc(CN(C)C(=O)c2cc(Br)c(Br)s2)cc1 ZINC000018150343 557243611 /nfs/dbraw/zinc/24/36/11/557243611.db2.gz FQOAKZSMFDQIDW-UHFFFAOYSA-N 0 0 432.181 4.611 50 10 IJCARN COC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3nc4cc(OC)ccc4[nH]3)c2C)cc1 ZINC000014359149 557336032 /nfs/dbraw/zinc/33/60/32/557336032.db2.gz RLIPEZYWRRYBOF-UHFFFAOYSA-N 0 0 449.532 4.741 50 10 IJCARN CN(C)c1ccc([C@@H]2CC(c3ccccc3Cl)=NN2S(=O)(=O)c2ccccc2)cc1 ZINC000408525570 557414184 /nfs/dbraw/zinc/41/41/84/557414184.db2.gz CJQLONOAOOTTQA-QHCPKHFHSA-N 0 0 439.968 4.946 50 10 IJCARN Cc1cc(/C=C2/C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)c(C)n1-c1ccccc1C ZINC000034258911 557419616 /nfs/dbraw/zinc/41/96/16/557419616.db2.gz KNPAVAXUBFTSHJ-ODPMARNYSA-N 0 0 431.443 4.584 50 10 IJCARN COc1ccc([C@H](NC(=O)COc2ccccc2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000001169969 562920745 /nfs/dbraw/zinc/92/07/45/562920745.db2.gz BPJFUFKLLCAQMG-QHCPKHFHSA-N 0 0 448.906 4.887 50 10 biogenic IJCARN COc1cccc(C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)c2c(O)ccc3ccccc32)c1 ZINC000001169211 562920774 /nfs/dbraw/zinc/92/07/74/562920774.db2.gz MPALDTBORCFTCJ-XMMPIXPASA-N 0 0 428.444 4.982 50 10 IJCARN CN(C)c1ccc([C@H]2SC[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=S)N23)cc1 ZINC000000974301 568647765 /nfs/dbraw/zinc/64/77/65/568647765.db2.gz ZFCBEQHSYKJPSG-SJLPKXTDSA-N 0 0 437.512 4.519 50 10 IJCARN O=C(CCc1ccccc1)N[C@@H](c1ccc2c(c1)OCO2)c1ccc2cccnc2c1O ZINC000001125999 568661324 /nfs/dbraw/zinc/66/13/24/568661324.db2.gz BHZGOKGIULSJAS-DEOSSOPVSA-N 0 0 426.472 4.508 50 10 IJCARN O=C(CN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)Nc1ccc(F)c(Cl)c1 ZINC000001839866 568741855 /nfs/dbraw/zinc/74/18/55/568741855.db2.gz BBPDPOFBQVNKDT-AQHRCUNFSA-N 0 0 432.929 4.875 50 10 IJCARN O=C(C1=CN(c2cccc(Cl)c2)c2cc(Cl)ccc2S1(=O)=O)N1CCCCC1 ZINC000263619609 568778428 /nfs/dbraw/zinc/77/84/28/568778428.db2.gz ZNZNKAYOAXKATF-UHFFFAOYSA-N 0 0 437.348 4.773 50 10 IJCARN O=C1N=C(N2CCOCC2)S/C1=C\c1c(OCc2ccccc2F)ccc2ccccc21 ZINC000001415651 568790622 /nfs/dbraw/zinc/79/06/22/568790622.db2.gz ZLTFUAKKUUSPLR-HAHDFKILSA-N 0 0 448.519 4.860 50 10 IJCARN CCOc1cccc([C@@H]2CC(c3ccc4c(c3)OCO4)=N[C@H](c3ccc(F)cc3)N2)c1O ZINC000053363295 568866604 /nfs/dbraw/zinc/86/66/04/568866604.db2.gz QYSZBVSKCOYGSY-CPJSRVTESA-N 0 0 434.467 4.881 50 10 IJCARN O=c1c2ccccc2nc(/C=C/c2cn(Cc3ccccc3)c3ccccc23)n1CCCO ZINC000006446447 568907376 /nfs/dbraw/zinc/90/73/76/568907376.db2.gz BUZHOEPRVJYIBA-FOCLMDBBSA-N 0 0 435.527 4.952 50 10 IJCARN O=C(CCCCCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1ccccc1O ZINC000001908796 568919662 /nfs/dbraw/zinc/91/96/62/568919662.db2.gz HGMULGARZZDBOD-CYVLTUHYSA-N 0 0 426.563 4.793 50 10 IJCARN CCN(CC)c1ccc(CNC(=O)C2CCN(c3ncc(-c4ccccc4)cn3)CC2)cc1 ZINC000065023945 569089442 /nfs/dbraw/zinc/08/94/42/569089442.db2.gz RGFSRPUBISDRQG-UHFFFAOYSA-N 0 0 443.595 4.523 50 10 IJCARN CCOc1ncccc1C(=O)OCC(=O)c1cc(C)n(-c2ccc(OC(F)F)cc2)c1C ZINC000013129662 569125326 /nfs/dbraw/zinc/12/53/26/569125326.db2.gz CVBGHLLZVSZIIA-UHFFFAOYSA-N 0 0 444.434 4.529 50 10 IJCARN COc1cc(OC)cc(C2=NN(C(=O)c3cccs3)[C@@H](c3ccc(N(C)C)cc3)C2)c1 ZINC000170615697 569146621 /nfs/dbraw/zinc/14/66/21/569146621.db2.gz PMPVFSLBJHNNSP-JOCHJYFZSA-N 0 0 435.549 4.823 50 10 IJCARN Cc1cc(C(=O)NCc2nc(C(C)(C)C)cs2)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000170621605 569147607 /nfs/dbraw/zinc/14/76/07/569147607.db2.gz XUNPTVOSVICOTC-UHFFFAOYSA-N 0 0 425.554 4.549 50 10 IJCARN CN(C)c1ccc([C@@H](CNC(=O)c2c(F)cccc2F)N2CCc3ccccc3C2)cc1 ZINC000016914206 569165973 /nfs/dbraw/zinc/16/59/73/569165973.db2.gz LWZUZZZBZXEHFV-XMMPIXPASA-N 0 0 435.518 4.560 50 10 IJCARN Cc1cc(C)cc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)c1 ZINC000017010484 569170261 /nfs/dbraw/zinc/17/02/61/569170261.db2.gz KXAMQYDAWOQCJX-MHZLTWQESA-N 0 0 427.592 4.899 50 10 IJCARN CCN(CC)S(=O)(=O)c1ccc(NN=C2C=C(C)C=C(Br)C2=O)cc1 ZINC000252462906 569184826 /nfs/dbraw/zinc/18/48/26/569184826.db2.gz XGCOJPQJVQGWSR-UHFFFAOYSA-N 0 0 426.336 4.909 50 10 IJCARN CCCC[N@H+](C)Cc1c([O-])ccc2c(-c3cc4cccc(OC)c4oc3=O)cc(=O)oc21 ZINC000002138459 569185296 /nfs/dbraw/zinc/18/52/96/569185296.db2.gz PBFFYGCRKQOELB-UHFFFAOYSA-N 0 0 435.476 4.513 50 10 biogenic IJCARN O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)SC(=S)N1C[C@@H]1CCCO1 ZINC000002695312 569185935 /nfs/dbraw/zinc/18/59/35/569185935.db2.gz RCZRGXKCCQVRPR-RUAJRXAUSA-N 0 0 447.585 4.920 50 10 IJCARN Cc1cccc(NC(=O)CN2C(=O)/C(=C/c3cccc(Br)c3)SC2=S)c1 ZINC000002279717 569218056 /nfs/dbraw/zinc/21/80/56/569218056.db2.gz PJODPRGIZWDBFL-YBEGLDIGSA-N 0 0 447.379 4.597 50 10 IJCARN CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2F)C(=O)Nc2cccc(Cl)c2)cc1 ZINC000027521067 569218320 /nfs/dbraw/zinc/21/83/20/569218320.db2.gz LVVGRTZVNJEKDL-HMAPJEAMSA-N 0 0 437.902 4.955 50 10 IJCARN Cc1cc(/C=C2/C(=N)N3C=CSC3=NC2=O)c(C)n1-c1ccc(Br)cc1 ZINC000020037438 569332779 /nfs/dbraw/zinc/33/27/79/569332779.db2.gz GBAFPYCTNSRZQN-QNMDCZIWSA-N 0 0 427.327 4.634 50 10 IJCARN COc1cc([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4cc(C)ccc4O)=NN32)ccc1O ZINC000020071146 569333529 /nfs/dbraw/zinc/33/35/29/569333529.db2.gz VQGQNQAGLUBZIK-UQBPGWFLSA-N 0 0 432.476 4.666 50 10 IJCARN COc1ccc([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4cc(C)ccc4O)=NN32)cc1O ZINC000020071134 569333559 /nfs/dbraw/zinc/33/35/59/569333559.db2.gz TXMIUOZIVKWGQE-UQBPGWFLSA-N 0 0 432.476 4.666 50 10 IJCARN COc1ccccc1/C=C1/SC(=S)N(CNc2ccccc2Br)C1=O ZINC000020071871 569333725 /nfs/dbraw/zinc/33/37/25/569333725.db2.gz PGRHNYHLBHEGQG-MHWRWJLKSA-N 0 0 435.368 4.729 50 10 IJCARN CC1=CC2=NC(=O)/C(=C\c3ccc(OCCCOc4ccc(Cl)cc4)cc3)C(=N)N2O1 ZINC000020236352 569357343 /nfs/dbraw/zinc/35/73/43/569357343.db2.gz LMEOPPILPSLNSM-FTNSYOLJSA-N 0 0 437.883 4.638 50 10 IJCARN CCC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccccc2O)[C@H](C)c2ccccc2)cc1 ZINC000095461777 569369873 /nfs/dbraw/zinc/36/98/73/569369873.db2.gz KHECJRYYOWMFQC-GOSISDBHSA-N 0 0 438.549 4.693 50 10 IJCARN Cc1cc(C(=O)COc2ncnc3sc(C)c(C)c32)c(C)n1-c1ccc2c(c1)OCO2 ZINC000002646373 569414208 /nfs/dbraw/zinc/41/42/08/569414208.db2.gz UGPXOLCHWJQXHD-UHFFFAOYSA-N 0 0 435.505 4.706 50 10 IJCARN Cc1cc(C(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)c(C)n1-c1ccc(F)cc1 ZINC000002647332 569414334 /nfs/dbraw/zinc/41/43/34/569414334.db2.gz YZEFHJLESFFNOS-UHFFFAOYSA-N 0 0 443.404 4.788 50 10 IJCARN O=C1/C(=C/c2ccc(I)cc2)SC(=S)N1c1ccc(F)cc1 ZINC000002832637 569423291 /nfs/dbraw/zinc/42/32/91/569423291.db2.gz AMCHKGJUJGJDOW-ZROIWOOFSA-N 0 0 441.290 4.836 50 10 IJCARN COc1ccc(C(=O)c2coc3ccc([O-])c(C[N@@H+]4CCc5ccccc5C4)c23)cc1OC ZINC000218074456 569456161 /nfs/dbraw/zinc/45/61/61/569456161.db2.gz UADQLMGWPXCDJX-UHFFFAOYSA-N 0 0 443.499 4.945 50 10 biogenic IJCARN O=C(Nc1cccc(Cl)c1)NN1C(=O)/C(=C/c2c[nH]c3ccccc23)SC1=S ZINC000038184383 569462331 /nfs/dbraw/zinc/46/23/31/569462331.db2.gz IJEHNSGSNYHXTC-PXNMLYILSA-N 0 0 428.926 4.759 50 10 IJCARN O=C(CCN1C(=O)/C(=C/c2ccc(Cl)cc2Cl)SC1=S)Nc1cccnc1 ZINC000008700746 569470226 /nfs/dbraw/zinc/47/02/26/569470226.db2.gz IIVJJTSEDXDUDH-NVNXTCNLSA-N 0 0 438.361 4.618 50 10 IJCARN C[C@H](Sc1ncnc2sccc21)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000008825110 569477313 /nfs/dbraw/zinc/47/73/13/569477313.db2.gz ZCHHGSYQZPYHEP-LBPRGKRZSA-N 0 0 445.525 4.586 50 10 IJCARN CN(C)c1ccc(CNC(=O)c2csc(NC(=O)c3ccc(Cl)cc3Cl)n2)cc1 ZINC000040355849 569499857 /nfs/dbraw/zinc/49/98/57/569499857.db2.gz FFHASEMASXNSNO-UHFFFAOYSA-N 0 0 449.363 4.698 50 10 IJCARN COc1ccc(/C=C/C(=O)Oc2ccc(/C=C3/SC(=S)N(C(C)C)C3=O)cc2)cc1 ZINC000009170431 569509337 /nfs/dbraw/zinc/50/93/37/569509337.db2.gz JUIWNNOQETZZDW-PMMWVYMGSA-N 0 0 439.558 4.924 50 10 IJCARN CC1=CN2C(=NC(=O)/C(=C\c3cn(CCOc4ccccc4)c4ccccc34)C2=N)S1 ZINC000009293535 569520237 /nfs/dbraw/zinc/52/02/37/569520237.db2.gz YFQGIQGAQUIOOI-MJBUPYINSA-N 0 0 428.517 4.887 50 10 IJCARN CN(C)c1ccc([C@H](CNC(=O)COc2ccc(Cl)cc2)N2CCc3ccccc32)cc1 ZINC000009526953 569544612 /nfs/dbraw/zinc/54/46/12/569544612.db2.gz QZFTZEOTTJMALL-VWLOTQADSA-N 0 0 449.982 4.705 50 10 IJCARN Cc1cc(-c2nc(N3CCN(C)CC3)sc2C)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000009544465 569545967 /nfs/dbraw/zinc/54/59/67/569545967.db2.gz CTMBGOYFPAADIM-UHFFFAOYSA-N 0 0 432.540 4.879 50 10 IJCARN Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(N4CCCC4)cc3C)C2=O)c1 ZINC000009721098 569563357 /nfs/dbraw/zinc/56/33/57/569563357.db2.gz CFSKRGAKJUHAMZ-KGENOOAVSA-N 0 0 435.549 4.579 50 10 IJCARN CCOC(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@@H]1CC(c3ccc(O)cc3)=NN12 ZINC000010214213 569579068 /nfs/dbraw/zinc/57/90/68/569579068.db2.gz AFKHGVPRYOWIBO-FQEVSTJZSA-N 0 0 441.915 4.538 50 10 IJCARN O=C1/C(=C\c2ccc(OCc3ccc4c(c3)OCO4)cc2)SC(=S)N1c1cccnc1 ZINC000006154112 193886333 /nfs/dbraw/zinc/88/63/33/193886333.db2.gz WBQQVPSLLLFPHF-SRZZPIQSSA-N 0 0 448.525 4.795 50 10 IJCARN Cc1cc(N2CCOCC2)nc2ccc(NC(=O)/C=C/c3ccccc3OC(C)C)cc12 ZINC000003649886 132267080 /nfs/dbraw/zinc/26/70/80/132267080.db2.gz ZIVQBTZZLOJPLL-DHZHZOJOSA-N 0 0 431.536 4.819 50 10 IJCARN CCc1cc2c(C)cc(=O)oc2c(C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c1[O-] ZINC000013098025 132344561 /nfs/dbraw/zinc/34/45/61/132344561.db2.gz BUUGLTBENGMOQL-UHFFFAOYSA-N 0 0 446.469 4.710 50 10 IJCARN CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)NC2=O)cc1F ZINC000015230891 520318438 /nfs/dbraw/zinc/31/84/38/520318438.db2.gz MYSAVJUQHUMOBR-UNOMPAQXSA-N 0 0 439.537 4.956 50 10 IJCARN CCCOc1ccc(/C=C2\C(C)=NN(c3ccc(C(=O)OC(C)C)cc3)C2=O)cc1OC ZINC000035315771 520321809 /nfs/dbraw/zinc/32/18/09/520321809.db2.gz QDWDFJBXKYGMSE-KGENOOAVSA-N 0 0 436.508 4.855 50 10 IJCARN CCOC(=O)/C=C(\C)N1N=C2c3cc(OC)ccc3CC[C@H]2[C@@H]1c1ccc(N(C)C)cc1 ZINC000016671676 520397581 /nfs/dbraw/zinc/39/75/81/520397581.db2.gz ZLNBCBAEJXUTSZ-MBCBVZJESA-N 0 0 433.552 4.552 50 10 IJCARN CC1=CC2=NC(=O)/C(=C\c3ccc(OCCOc4cccc(C)c4)c(Cl)c3)C(=N)N2O1 ZINC000020236771 520854844 /nfs/dbraw/zinc/85/48/44/520854844.db2.gz ZEERNJWHZYSFLU-GUOILJMFSA-N 0 0 437.883 4.557 50 10 IJCARN CCN(CC)c1ccc(CN(C)C(=O)Cn2c3ccccc3c(=O)c3ccccc32)cc1 ZINC000012777117 520890682 /nfs/dbraw/zinc/89/06/82/520890682.db2.gz LUZGNWBSMQCGPW-UHFFFAOYSA-N 0 0 427.548 4.660 50 10 IJCARN CCCCOc1ccccc1/C=C1\SC(N2CCN(c3ccc(C)cc3)CC2)=NC1=O ZINC000012625566 520911313 /nfs/dbraw/zinc/91/13/13/520911313.db2.gz UJKIJLUQVUPYGI-NKFKGCMQSA-N 0 0 435.593 4.966 50 10 IJCARN COc1cc(C=C2SC(Nc3cccc(C(F)(F)F)c3)=NC2=O)cc(OC)c1OC ZINC000018030083 521958286 /nfs/dbraw/zinc/95/82/86/521958286.db2.gz NTPGYMQNBCMQPC-CXUHLZMHSA-N 0 0 438.427 4.814 50 10 IJCARN O=C1/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)SC(=S)N1Cc1ccccc1 ZINC000015009733 526946409 /nfs/dbraw/zinc/94/64/09/526946409.db2.gz IYSMXLJBJZZJJI-OQLLNIDSSA-N 0 0 435.324 4.759 50 10 IJCARN O=C(CSc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1)c1ccc(O)c(O)c1 ZINC000022181088 527087168 /nfs/dbraw/zinc/08/71/68/527087168.db2.gz XCAKKTLOHNLCEF-UHFFFAOYSA-N 0 0 443.428 4.567 50 10 IJCARN CSc1nnc2c(n1)O[C@H](c1ccc(N(C)C)cc1)Nc1ccc(Br)cc1-2 ZINC000000683665 555538988 /nfs/dbraw/zinc/53/89/88/555538988.db2.gz IOJYUWOASGRMKU-QGZVFWFLSA-N 0 0 444.358 4.592 50 10 IJCARN CCOC(=O)CN1C(=O)S/C(=C\c2cc(C)n(-c3cc(Cl)ccc3C)c2C)C1=O ZINC000000981432 555593650 /nfs/dbraw/zinc/59/36/50/555593650.db2.gz CZDWQQXQFZUJSB-NVMNQCDNSA-N 0 0 432.929 4.655 50 10 IJCARN O=C(CCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1cccc(Br)c1 ZINC000001001746 555600143 /nfs/dbraw/zinc/60/01/43/555600143.db2.gz HAQXNDHGTWFDHI-LFIBNONCSA-N 0 0 447.379 4.679 50 10 IJCARN CCOc1ccccc1NC(=O)CCN1C(=O)/C(=C/c2ccc(C)cc2)SC1=S ZINC000001179602 555671169 /nfs/dbraw/zinc/67/11/69/555671169.db2.gz SLXZFONTVKPKBC-RGEXLXHISA-N 0 0 426.563 4.624 50 10 IJCARN Cc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3cc(Cl)ccc3O)C2=O)cc1 ZINC000001182728 555672475 /nfs/dbraw/zinc/67/24/75/555672475.db2.gz XMJBBPPNNMAAPA-WOJGMQOQSA-N 0 0 446.981 4.974 50 10 IJCARN CC(C)N1C(=O)/C(=C2\c3ccccc3N(Cc3ccccc3Cl)C2=O)SC1=S ZINC000002672174 555797564 /nfs/dbraw/zinc/79/75/64/555797564.db2.gz NUVMFVZMCGYFFL-ZCXUNETKSA-N 0 0 428.966 4.867 50 10 IJCARN CCCCN1C(=O)/C(=C2\SC(=S)N(C(C)C)C2=O)c2cc(Br)ccc21 ZINC000002695618 555799830 /nfs/dbraw/zinc/79/98/30/555799830.db2.gz UDIUSPGAPZZRFP-PFONDFGASA-N 0 0 439.400 4.576 50 10 IJCARN O=C(COc1ccccc1)N[C@H](c1cccc([N+](=O)[O-])c1)c1c(O)ccc2ccccc21 ZINC000002981954 555872500 /nfs/dbraw/zinc/87/25/00/555872500.db2.gz RZZOQYINOUFZEI-RUZDIDTESA-N 0 0 428.444 4.738 50 10 IJCARN CCOC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3cccc4ccccc43)c2C)C1=O ZINC000006378724 556085907 /nfs/dbraw/zinc/08/59/07/556085907.db2.gz JRSMKJQIXCBAAC-FYJGNVAPSA-N 0 0 434.517 4.847 50 10 IJCARN Cc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(C)n1-c1ccc(Cl)c(Cl)c1 ZINC000097441575 556199935 /nfs/dbraw/zinc/19/99/35/556199935.db2.gz XGXJOXMVDCIGCG-WQRHYEAKSA-N 0 0 426.303 4.862 50 10 IJCARN COC(=O)c1ccccc1-c1ccc(/C=C2\SC(=S)N(n3c(C)ccc3C)C2=O)o1 ZINC000009233625 556262364 /nfs/dbraw/zinc/26/23/64/556262364.db2.gz XJEGJSPZMLERGF-UNOMPAQXSA-N 0 0 438.530 4.689 50 10 IJCARN COc1ccc(N2CCN([C@H](C)C(=O)Nc3ccc(Cl)cc3C(F)(F)F)CC2)cc1 ZINC000032797164 556362757 /nfs/dbraw/zinc/36/27/57/556362757.db2.gz PJATVNXXHYCUNP-CQSZACIVSA-N 0 0 441.881 4.517 50 10 IJCARN COc1ccc(N2CCN(C(=O)c3nc(-c4ccccc4Cl)sc3C)CC2)cc1 ZINC000011866083 556368116 /nfs/dbraw/zinc/36/81/16/556368116.db2.gz TZEJHPJILQPIEO-UHFFFAOYSA-N 0 0 427.957 4.743 50 10 IJCARN Cc1ccc(N2C(=O)CN(c3ccccc3F)C(=O)[C@@H]2c2ccc(N(C)C)cc2)c(C)c1 ZINC000015412638 556525439 /nfs/dbraw/zinc/52/54/39/556525439.db2.gz QPGTZIXJXVJGBJ-VWLOTQADSA-N 0 0 431.511 4.630 50 10 IJCARN CCOc1ccc(N2C(=O)CN(c3ccc(C)cc3)C(=O)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000015413309 556526115 /nfs/dbraw/zinc/52/61/15/556526115.db2.gz AGTKOBFAYVLCRK-AREMUKBSSA-N 0 0 443.547 4.581 50 10 IJCARN Cc1cccc(C)c1-n1cccc1/C=C1\C(=N)N2N=C(c3ccc(F)cc3)SC2=NC1=O ZINC000032964298 556587045 /nfs/dbraw/zinc/58/70/45/556587045.db2.gz GFZACOUPCAOJST-OAHXEOETSA-N 0 0 443.507 4.901 50 10 IJCARN Cc1cccc(OCCOc2ccccc2/C=C2\C(=N)N3N=C(C(C)C)SC3=NC2=O)c1 ZINC000033713345 556624319 /nfs/dbraw/zinc/62/43/19/556624319.db2.gz OFICWQGIDQSADK-JNCKMBBWSA-N 0 0 448.548 4.728 50 10 IJCARN O=C(Nc1cccc2c1C(=O)C1=CCC=C[C@H]1C2=O)c1cccc2c1C(=O)c1ccccc1-2 ZINC000100737710 556659225 /nfs/dbraw/zinc/65/92/25/556659225.db2.gz CLLJVYVUNRGDNG-MOPGFXCFSA-N 0 0 431.447 4.888 50 10 IJCARN CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccccc1OCCOc1ccc([N+](=O)[O-])cc1 ZINC000017155089 556670510 /nfs/dbraw/zinc/67/05/10/556670510.db2.gz OMOOVDXZQGDSLQ-HAVVHWLPSA-N 0 0 443.459 4.859 50 10 IJCARN CCCOc1ccccc1/C=C1\SC(N2CCN(c3cccc(Cl)c3)CC2)=NC1=O ZINC000033928782 556733555 /nfs/dbraw/zinc/73/35/55/556733555.db2.gz QUWQUPSDWNEBDU-QNGOZBTKSA-N 0 0 441.984 4.921 50 10 IJCARN CCOc1ccc(N2C(=O)/C(=C\c3cc(OC)c(OC)c(OC)c3)SC2=S)cc1 ZINC000033291345 557069393 /nfs/dbraw/zinc/06/93/93/557069393.db2.gz WADWZPRADAYCDE-LDADJPATSA-N 0 0 431.535 4.517 50 10 IJCARN CCOC(=O)/C=C(/C)N1N=C2c3cc(OC)ccc3CC[C@H]2[C@H]1c1ccc(N(C)C)cc1 ZINC000025763086 557224764 /nfs/dbraw/zinc/22/47/64/557224764.db2.gz ZLNBCBAEJXUTSZ-ZZYBJKIGSA-N 0 0 433.552 4.552 50 10 IJCARN COc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc1Oc1nc(Cl)ncc1F ZINC000100273225 557396689 /nfs/dbraw/zinc/39/66/89/557396689.db2.gz PHDMRXAOILLDQY-MHWRWJLKSA-N 0 0 438.846 4.876 50 10 IJCARN COc1ccc(Cl)cc1-n1c(C)cc(/C=C2/C(=N)N3C(C)=CSC3=NC2=O)c1C ZINC000103604836 557439740 /nfs/dbraw/zinc/43/97/40/557439740.db2.gz RCSCLPIKQQUGLF-KZFMJZFPSA-N 0 0 426.929 4.923 50 10 IJCARN CN(C)c1ccc(/C=C2\CCC[C@H]3C2=NN(C(N)=S)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000051330131 557497413 /nfs/dbraw/zinc/49/74/13/557497413.db2.gz MVHSLZMRKZFDTM-PPIOEHGWSA-N 0 0 433.625 4.659 50 10 IJCARN Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C2=O)c1 ZINC000000843171 557809646 /nfs/dbraw/zinc/80/96/46/557809646.db2.gz AKDYDVBHSLOTJB-UDWIEESQSA-N 0 0 445.431 4.651 50 10 IJCARN O=C(CCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1cccc(Br)c1 ZINC000001001747 568650693 /nfs/dbraw/zinc/65/06/93/568650693.db2.gz HAQXNDHGTWFDHI-WJDWOHSUSA-N 0 0 447.379 4.679 50 10 IJCARN O=C(CN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1nc2ccccc2s1 ZINC000001186583 568736451 /nfs/dbraw/zinc/73/64/51/568736451.db2.gz IHFSOWOVASNCNU-DHDCSXOGSA-N 0 0 445.978 4.790 50 10 IJCARN COc1ccc(-c2cnc(SCC(=O)Nc3nccs3)n2Cc2ccccc2)cc1 ZINC000044086298 568747306 /nfs/dbraw/zinc/74/73/06/568747306.db2.gz OOMIZABYLDEUNM-UHFFFAOYSA-N 0 0 436.562 4.794 50 10 IJCARN O=C(NN1C(=O)/C(=C/c2cccs2)SC1=S)C(c1ccccc1)c1ccccc1 ZINC000001281134 568776307 /nfs/dbraw/zinc/77/63/07/568776307.db2.gz CXOKUAZKWIZFQA-JXAWBTAJSA-N 0 0 436.583 4.813 50 10 IJCARN CCN1c2ccccc2S/C1=C/c1ccc2cccc(C)c2[n+]1CCCS(=O)(=O)[O-] ZINC000006089207 568823245 /nfs/dbraw/zinc/82/32/45/568823245.db2.gz KXEZHCBCTPAZRF-UHFFFAOYSA-O 0 0 441.598 4.644 50 10 IJCARN COc1cc(OC)c(N2COc3ccc4c5c(c(=O)oc4c3C2)CCCC5)cc1Cl ZINC000002125132 569184059 /nfs/dbraw/zinc/18/40/59/569184059.db2.gz MQSXTQRTELSINA-UHFFFAOYSA-N 0 0 427.884 4.699 50 10 biogenic IJCARN COc1ccc(/C=C2/SC(=S)N(CNc3ccc(Br)cc3)C2=O)cc1 ZINC000003114493 569213277 /nfs/dbraw/zinc/21/32/77/569213277.db2.gz IQGYIWWBENXKGC-MHWRWJLKSA-N 0 0 435.368 4.729 50 10 IJCARN CCCOc1ccc(/C=C2/SC(N3CCN(c4ccc(Cl)cc4)CC3)=NC2=O)cc1 ZINC000002319744 569273557 /nfs/dbraw/zinc/27/35/57/569273557.db2.gz BEDYUXPPYMTMIQ-LTGZKZEYSA-N 0 0 441.984 4.921 50 10 IJCARN Cc1cc(C)cc(OCCCOc2ccc(/C=C3/C(=N)N4C=CSC4=NC3=O)cc2)c1 ZINC000027572534 569273644 /nfs/dbraw/zinc/27/36/44/569273644.db2.gz RPARFCRMOZRTKU-GERRNVAGSA-N 0 0 433.533 4.928 50 10 IJCARN CC(=C\c1ccccc1)/C=C1/SC(=S)N(CCC(=O)Nc2nc(C)cs2)C1=O ZINC000012032470 569303588 /nfs/dbraw/zinc/30/35/88/569303588.db2.gz YKFHHFLMIQNQAY-WFVPKAAFSA-N 0 0 429.592 4.628 50 10 IJCARN Cc1ccc2c(COC(=O)c3ccc(C(=O)C(=O)c4ccccc4)cc3)cc(=O)oc2c1 ZINC000013146183 569311937 /nfs/dbraw/zinc/31/19/37/569311937.db2.gz CPNKZSZYQQQRHL-UHFFFAOYSA-N 0 0 426.424 4.524 50 10 IJCARN Cc1cc(/C=C2/C(=N)N3C=CSC3=NC2=O)c(C)n1-c1cccc(Br)c1 ZINC000020037442 569332782 /nfs/dbraw/zinc/33/27/82/569332782.db2.gz ZALCBELCCWHHKB-CSCXBHOMSA-N 0 0 427.327 4.634 50 10 IJCARN COc1cc([C@H]2Oc3ccccc3[C@@H]3CC(c4cc(C)ccc4O)=NN32)cc(OC)c1OC ZINC000020070878 569333399 /nfs/dbraw/zinc/33/33/99/569333399.db2.gz GTQLLNKHOIZCCS-RXFWQSSRSA-N 0 0 446.503 4.969 50 10 IJCARN COC(=O)c1ccc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4cc(C)ccc4O)=NN32)cc1 ZINC000020071174 569333653 /nfs/dbraw/zinc/33/36/53/569333653.db2.gz POFQXNDYLIIEBH-PXDATVDWSA-N 0 0 444.487 4.738 50 10 IJCARN COc1ccc(O)c(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cc(OC)ccc2OC)c1 ZINC000020071266 569333657 /nfs/dbraw/zinc/33/36/57/569333657.db2.gz LAXYJJGUPRLGQC-OFVILXPXSA-N 0 0 432.476 4.660 50 10 IJCARN COc1ccc(Cl)cc1-n1c(C)cc(C(=O)OCC(=O)Nc2c(F)cccc2F)c1C ZINC000003323181 569446103 /nfs/dbraw/zinc/44/61/03/569446103.db2.gz CJHMWCLLLXGXSD-UHFFFAOYSA-N 0 0 448.853 4.830 50 10 IJCARN CCc1cccc2c(/C=C3\c4ccccc4N(C)C3=O)cn(CC(=O)NC3CCCC3)c21 ZINC000003648351 569455621 /nfs/dbraw/zinc/45/56/21/569455621.db2.gz IDQPULZIPHGQPW-HZHRSRAPSA-N 0 0 427.548 4.780 50 10 IJCARN O=C(NN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)c1ccc(Br)cc1 ZINC000008765919 569474793 /nfs/dbraw/zinc/47/47/93/569474793.db2.gz PRSAQKIBFYLCQM-QSJINSDNSA-N 0 0 445.363 4.552 50 10 IJCARN CCC1=NN2C(=NC(=O)/C(=C\c3ccc(O[C@@H](C)c4ccccc4)c(OC)c3)C2=N)S1 ZINC000009065317 569499700 /nfs/dbraw/zinc/49/97/00/569499700.db2.gz BKIHBMAGVCGRDX-UHGMBSMWSA-N 0 0 434.521 4.864 50 10 IJCARN Cc1cc(C(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)c(C)n1-c1ccccn1 ZINC000009139645 569507242 /nfs/dbraw/zinc/50/72/42/569507242.db2.gz BLWFTLCXFZKXQM-UHFFFAOYSA-N 0 0 443.576 4.981 50 10 IJCARN Cc1cc(/C=C2\C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)c(C)n1-c1cc(C)cc(C)c1 ZINC000009193182 569510835 /nfs/dbraw/zinc/51/08/35/569510835.db2.gz PLSXMWWIXVXYGH-WSBZGFMLSA-N 0 0 445.470 4.892 50 10 IJCARN COC(=O)c1ccc(Cl)cc1NC(=O)NCc1cc(C)n(-c2ccc(OC)cc2)c1C ZINC000009228658 569513596 /nfs/dbraw/zinc/51/35/96/569513596.db2.gz AXNWZBIXHZJHIU-UHFFFAOYSA-N 0 0 441.915 4.864 50 10 IJCARN C=C1C(Nc2ccccc2C(=O)c2ccccc2)=NS(=O)(=O)C1c1ccc(OC)cc1 ZINC000009251721 569515911 /nfs/dbraw/zinc/51/59/11/569515911.db2.gz HHQJAGHLFNZOLP-UHFFFAOYSA-N 0 0 432.501 4.511 50 10 IJCARN Cc1cc(C(=O)CSc2nnc(-c3ccccc3)o2)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000009795848 569568451 /nfs/dbraw/zinc/56/84/51/569568451.db2.gz HPXBXHQRUSQQAN-UHFFFAOYSA-N 0 0 447.516 4.890 50 10 IJCARN COc1cc2c(cc1NCC(=O)N1c3ccccc3NC(=O)C[C@H]1C)oc1ccccc12 ZINC000010185989 569578339 /nfs/dbraw/zinc/57/83/39/569578339.db2.gz QTIQUAXDLXHQEN-OAHLLOKOSA-N 0 0 429.476 4.770 50 10 IJCARN CCOc1cccc([C@@H]2CC(c3ccc4c(c3)OCO4)=N[C@@H](c3ccc(F)cc3)N2)c1O ZINC000053363292 193927521 /nfs/dbraw/zinc/92/75/21/193927521.db2.gz QYSZBVSKCOYGSY-NBGIEHNGSA-N 0 0 434.467 4.881 50 10 IJCARN COc1ccc(N2CCN(C(=O)c3ccc(OC)c(COc4cccc(C)c4)c3)CC2)cc1 ZINC000000655809 132228603 /nfs/dbraw/zinc/22/86/03/132228603.db2.gz VWRGTMIQCDHROS-UHFFFAOYSA-N 0 0 446.547 4.554 50 10 IJCARN CN1CCN(c2cc(Nc3ccc(F)cc3)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000003741838 132267885 /nfs/dbraw/zinc/26/78/85/132267885.db2.gz ZJCPKIQDVOYFOL-UHFFFAOYSA-N 0 0 428.467 4.674 50 10 IJCARN CCN1CCN(c2cc(NC3CCCCC3)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000009641678 132324341 /nfs/dbraw/zinc/32/43/41/132324341.db2.gz DYZVPKCZKLQWHV-UHFFFAOYSA-N 0 0 430.552 4.926 50 10 IJCARN Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)N3CCCc4ccccc43)C2=O)cc1 ZINC000013810137 132354814 /nfs/dbraw/zinc/35/48/14/132354814.db2.gz LNXXVTNCAMQJGQ-PGMHBOJBSA-N 0 0 436.602 4.956 50 10 IJCARN COc1ccc(/C=C2\SC(N3CCN(c4cccc5ccccc54)CC3)=NC2=O)cc1 ZINC000013894104 132355454 /nfs/dbraw/zinc/35/54/54/132355454.db2.gz IPQZXDGDZSFZJQ-QJOMJCCJSA-N 0 0 429.545 4.641 50 10 IJCARN CC(=O)Nc1ccc(OCC(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)cc1 ZINC000012825407 519728783 /nfs/dbraw/zinc/72/87/83/519728783.db2.gz OELJWSCTEOSSHN-UHFFFAOYSA-N 0 0 428.435 4.916 50 10 IJCARN CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O ZINC000034657388 519825861 /nfs/dbraw/zinc/82/58/61/519825861.db2.gz RDQPKLKVYRACEJ-DRSNIGMVSA-N 0 0 448.515 4.623 50 10 IJCARN CC1=CC2=NC(=O)/C(=C\c3ccc(OCCOc4ccccc4C)c(Cl)c3)C(=N)N2O1 ZINC000020236764 520854513 /nfs/dbraw/zinc/85/45/13/520854513.db2.gz RCXKXYVBKDQSRK-BMXMFTLKSA-N 0 0 437.883 4.557 50 10 IJCARN CN(C)c1ccc(CN(C(=O)C2=C(c3ccccc3)SCCO2)c2ccccn2)cc1 ZINC000020724049 522158348 /nfs/dbraw/zinc/15/83/48/522158348.db2.gz LAGIYESUNNAUSW-UHFFFAOYSA-N 0 0 431.561 4.813 50 10 IJCARN Cc1ccc(C)n1-c1ccc(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 ZINC000024276056 524216712 /nfs/dbraw/zinc/21/67/12/524216712.db2.gz IWJLTQFIKDPZMX-UHFFFAOYSA-N 0 0 442.485 4.860 50 10 IJCARN COc1ccc([C@@H]2[C@H](C(C)=O)N3c4ccccc4C=C[C@@H]3C23C(=O)c2ccccc2C3=O)cc1 ZINC000035828562 525275002 /nfs/dbraw/zinc/27/50/02/525275002.db2.gz WUTWBAGRLZOVEL-CYXNTTPDSA-N 0 0 449.506 4.718 50 10 IJCARN Oc1c([C@H](c2ccc(Br)cc2)N2CCOCC2)cc(Cl)c2cccnc12 ZINC000021548849 526331238 /nfs/dbraw/zinc/33/12/38/526331238.db2.gz UNIDOKQXLLJDIE-IBGZPJMESA-N 0 0 433.733 4.778 50 10 IJCARN COc1ccc(N2CCN(C(=O)CSc3cccc4cccc(Cl)c43)CC2)cc1 ZINC000003362329 536682424 /nfs/dbraw/zinc/68/24/24/536682424.db2.gz DRUYBEDQOFEJCU-UHFFFAOYSA-N 0 0 426.969 4.943 50 10 IJCARN CN(C)c1ccc(NC=C2C(=O)N(C3CCCCC3)C(=O)N(C3CCCCC3)C2=O)cc1 ZINC000000984558 555594225 /nfs/dbraw/zinc/59/42/25/555594225.db2.gz NFKRMTDLVKYJND-UHFFFAOYSA-N 0 0 438.572 4.505 50 10 IJCARN COc1cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)ccc1OCc1ccccc1 ZINC000001162401 555662707 /nfs/dbraw/zinc/66/27/07/555662707.db2.gz IZACBFSGCBGGMK-PKIWBCANSA-N 0 0 441.574 4.654 50 10 IJCARN CCCCSc1nnc2c(n1)O[C@H](c1ccc(N(C)C)cc1)N(C(C)=O)c1ccccc1-2 ZINC000002094216 555741758 /nfs/dbraw/zinc/74/17/58/555741758.db2.gz JXTHBCDGFFAWGG-HSZRJFAPSA-N 0 0 449.580 4.941 50 10 IJCARN COc1cccc(/C=C2/SC(=S)N(C)C2=O)c1OCCCOc1cc(C)ccc1C ZINC000002878597 555853615 /nfs/dbraw/zinc/85/36/15/555853615.db2.gz CSUNIYQUWGCKTL-XSFVSMFZSA-N 0 0 443.590 4.991 50 10 IJCARN N=C1/C(=C/c2ccc(Br)cc2)C(=O)N=C2SC(c3ccccc3Cl)=NN21 ZINC000004481084 555996950 /nfs/dbraw/zinc/99/69/50/555996950.db2.gz IURPKEMSFAXFRT-NTNBEHHGSA-N 0 0 445.729 4.770 50 10 IJCARN CN(C)c1ccc(C(=C(Cl)Cl)c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] ZINC000004558583 556001093 /nfs/dbraw/zinc/00/10/93/556001093.db2.gz GLFBOYJVASCRLD-UHFFFAOYSA-N 0 0 425.272 4.830 50 10 IJCARN CN(C)c1ccc(/C=C2\SC(=S)N(CNc3ccc(Br)cc3)C2=O)cc1 ZINC000008386687 556162092 /nfs/dbraw/zinc/16/20/92/556162092.db2.gz YXZSMNVVYOQILC-BOPFTXTBSA-N 0 0 448.411 4.786 50 10 IJCARN CN(C)c1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2S(=O)(=O)c2ccccc2)cc1 ZINC000009019306 556241309 /nfs/dbraw/zinc/24/13/09/556241309.db2.gz JMMDAFZLKZJYIL-QHCPKHFHSA-N 0 0 439.968 4.946 50 10 IJCARN CC(=O)c1ccc(NC(=O)CCCN2C(=O)C(=Cc3cccs3)SC2=S)cc1 ZINC000009066087 556244760 /nfs/dbraw/zinc/24/47/60/556244760.db2.gz MHBKDSRZHBHLQO-SFQUDFHCSA-N 0 0 430.576 4.571 50 10 IJCARN CN(C)c1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2S(=O)(=O)c2ccccc2)cc1 ZINC000009196102 556254755 /nfs/dbraw/zinc/25/47/55/556254755.db2.gz JMMDAFZLKZJYIL-HSZRJFAPSA-N 0 0 439.968 4.946 50 10 IJCARN CCOC(=O)COc1ccccc1/C=C1\SC(=S)N(CCC2CCCCC2)C1=O ZINC000009296087 556275180 /nfs/dbraw/zinc/27/51/80/556275180.db2.gz HKYUCNURVVPFFP-RGEXLXHISA-N 0 0 433.595 4.800 50 10 IJCARN CCCCC1(CC(=O)N2CCCCC2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O ZINC000009411544 556288712 /nfs/dbraw/zinc/28/87/12/556288712.db2.gz QRMIJGVGSZMHFY-UHFFFAOYSA-N 0 0 433.552 4.561 50 10 IJCARN O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1cccc(C(F)(F)F)c1 ZINC000013799050 556309746 /nfs/dbraw/zinc/30/97/46/556309746.db2.gz UVACUEQNLVXGHS-GXDHUFHOSA-N 0 0 442.509 4.997 50 10 IJCARN CCc1ccc2oc(C(=O)N(Cc3ccc(N(C)C)cc3)c3ccccn3)cc(=O)c2c1 ZINC000028288246 556448248 /nfs/dbraw/zinc/44/82/48/556448248.db2.gz IKQQBLWAEBHSGV-UHFFFAOYSA-N 0 0 427.504 4.663 50 10 IJCARN CCCCN1C(=O)/C(=C/C=C2/Sc3ccccc3N2CCC(=O)OCC)SC1=S ZINC000032609535 556542649 /nfs/dbraw/zinc/54/26/49/556542649.db2.gz WNWJHNBBPFZTKW-ICFDZUSXSA-N 0 0 448.635 4.938 50 10 IJCARN O=C(CCCCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccccc1O ZINC000032694314 556546607 /nfs/dbraw/zinc/54/66/07/556546607.db2.gz KQPRVMIZTHHGIG-GHRIWEEISA-N 0 0 432.592 4.854 50 10 IJCARN CCCCC1=NN2C(=NC(=O)/C(=C/c3cccn3-c3ccc(OC)c(Cl)c3)C2=N)S1 ZINC000032964173 556585615 /nfs/dbraw/zinc/58/56/15/556585615.db2.gz ASVHISXNILPLPC-SOPDNMILSA-N 0 0 441.944 4.949 50 10 IJCARN CCN(CC)c1ccc(/C=C2/NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000033662599 556620058 /nfs/dbraw/zinc/62/00/58/556620058.db2.gz XKANEVFFNLEUFD-QGOAFFKASA-N 0 0 430.371 4.558 50 10 IJCARN CSc1nc2ccc(NC(=O)N(Cc3ccccc3O)C[C@H]3CCCO3)cc2s1 ZINC000071808126 556627663 /nfs/dbraw/zinc/62/76/63/556627663.db2.gz PSXZOCNERGXSQL-MRXNPFEDSA-N 0 0 429.567 4.937 50 10 IJCARN CCCCCCN1C(=O)/C(=C2\SC(=S)N(C)C2=O)c2cc(Br)ccc21 ZINC000016731851 556631590 /nfs/dbraw/zinc/63/15/90/556631590.db2.gz WOXQJURSWQTXQN-PFONDFGASA-N 0 0 439.400 4.577 50 10 IJCARN CCOc1ccccc1C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCc2ccccc21 ZINC000005098645 556634049 /nfs/dbraw/zinc/63/40/49/556634049.db2.gz VVPFSBILMLFYRC-RUZDIDTESA-N 0 0 429.564 4.685 50 10 IJCARN CCCCN1C(=O)/C(=C\c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)SC1=S ZINC000016790609 556642783 /nfs/dbraw/zinc/64/27/83/556642783.db2.gz VBKRIMWLAOCZPN-LDADJPATSA-N 0 0 442.518 4.815 50 10 IJCARN COc1ccc(-n2c(C)cc(C(=O)CSc3nncn3-c3ccccc3OC)c2C)cc1 ZINC000003282209 556808427 /nfs/dbraw/zinc/80/84/27/556808427.db2.gz ZBCTUEPJUYMQRR-UHFFFAOYSA-N 0 0 448.548 4.667 50 10 IJCARN CCOC(=O)c1c(C)oc2c1c([C@@H](c1ccncc1)N1CCOCC1)c(O)c1ccccc21 ZINC000019863881 556934289 /nfs/dbraw/zinc/93/42/89/556934289.db2.gz PEDMWZNWSVYTRY-HSZRJFAPSA-N 0 0 446.503 4.593 50 10 IJCARN Oc1c([C@H](c2cccc(Br)c2)N2CCOCC2)cc(Cl)c2cccnc12 ZINC000019898701 556941188 /nfs/dbraw/zinc/94/11/88/556941188.db2.gz WERYKJPMSICEQW-IBGZPJMESA-N 0 0 433.733 4.778 50 10 IJCARN Cc1ccc(C)n1-c1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1 ZINC000023055212 556989046 /nfs/dbraw/zinc/98/90/46/556989046.db2.gz UGLCBZZSHQOBHV-UHFFFAOYSA-N 0 0 425.414 4.946 50 10 IJCARN Oc1ccc(Br)cc1CNc1ncc(Br)cc1Br ZINC000020332384 557008537 /nfs/dbraw/zinc/00/85/37/557008537.db2.gz ZZALMMOOURFTGX-UHFFFAOYSA-N 0 0 436.929 4.687 50 10 IJCARN CCCCN1C(=O)/C(=C\c2csc(N(C(C)=O)c3ccc(OC)cc3)n2)SC1=S ZINC000024758901 557134953 /nfs/dbraw/zinc/13/49/53/557134953.db2.gz FQGAEIBIEVOACI-GZTJUZNOSA-N 0 0 447.607 4.838 50 10 IJCARN COCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S ZINC000026967622 557253215 /nfs/dbraw/zinc/25/32/15/557253215.db2.gz VDOSKXGHMQUGMN-HKWRFOASSA-N 0 0 435.574 4.777 50 10 IJCARN COc1ccc(-n2nnnc2C=CNc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 ZINC000100661767 557268771 /nfs/dbraw/zinc/26/87/71/557268771.db2.gz WJGHHOIZPIINNU-YPKPFQOOSA-N 0 0 431.883 4.638 50 10 IJCARN CN(C)c1ccc(/C=C2\SC(=O)N(CCOc3ccc(Br)cc3)C2=O)cc1 ZINC000033540736 557337796 /nfs/dbraw/zinc/33/77/96/557337796.db2.gz RKTKXGDDEHSCQW-AQTBWJFISA-N 0 0 447.354 4.630 50 10 IJCARN N=C1/C(=C\c2ccc(Br)cc2)C(=O)N=C2SC(c3ccccc3Cl)=NN21 ZINC000033423986 557396433 /nfs/dbraw/zinc/39/64/33/557396433.db2.gz IURPKEMSFAXFRT-YLQKPOMTSA-N 0 0 445.729 4.770 50 10 IJCARN CC(=O)c1ccc(NC(=O)CN2C(=O)C(=CC(C)=Cc3ccccc3)SC2=S)cc1 ZINC000008860087 562965231 /nfs/dbraw/zinc/96/52/31/562965231.db2.gz BPODIEMZYKITCO-QIROLCGISA-N 0 0 436.558 4.675 50 10 IJCARN CN(C)c1ccc([C@@H]2SC[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=S)N32)cc1 ZINC000000974300 568647701 /nfs/dbraw/zinc/64/77/01/568647701.db2.gz ZFCBEQHSYKJPSG-AEFFLSMTSA-N 0 0 437.512 4.519 50 10 IJCARN CCOc1ccc(/C=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)c(OCC)c1 ZINC000001143652 568662341 /nfs/dbraw/zinc/66/23/41/568662341.db2.gz VRCIYTFQDVGTKY-NDENLUEZSA-N 0 0 429.563 4.894 50 10 IJCARN O=C(CSc1ncc(-c2ccc(Br)cc2)n1Cc1ccco1)N1CCCC1 ZINC000044086213 568747547 /nfs/dbraw/zinc/74/75/47/568747547.db2.gz BHJPPULLWKGUGG-UHFFFAOYSA-N 0 0 446.370 4.668 50 10 IJCARN CCCN1C(=O)C(=Cc2cc(Br)ccc2OCc2cccc(F)c2)NC1=S ZINC000003667637 568753936 /nfs/dbraw/zinc/75/39/36/568753936.db2.gz FAHNHKAKZINZPL-BOPFTXTBSA-N 0 0 449.345 4.635 50 10 IJCARN O=C(c1cc2ccccc2c(CN2CCCc3cc(Cl)ccc32)c1O)N1CCOCC1 ZINC000084594803 568799006 /nfs/dbraw/zinc/79/90/06/568799006.db2.gz XGURFULZUYBQTJ-UHFFFAOYSA-N 0 0 436.939 4.624 50 10 IJCARN CCN(CC)c1ccc([C@H]2C(C(=O)Nc3ccccc3Cl)=C(C)Nc3ncnn32)cc1 ZINC000064963897 569000858 /nfs/dbraw/zinc/00/08/58/569000858.db2.gz TWOITHHWJXHOIU-NRFANRHFSA-N 0 0 436.947 4.705 50 10 IJCARN COC(=O)C1=CN(c2ccc(C(C)C)cc2)c2cc(Br)ccc2S1(=O)=O ZINC000064979266 569078211 /nfs/dbraw/zinc/07/82/11/569078211.db2.gz ASDKMDFIDFXHCG-UHFFFAOYSA-N 0 0 436.327 4.512 50 10 IJCARN Cc1cc(C(=O)Nc2cccc(N3C(=O)CNC3=O)c2)c(C)n1-c1ccc(C(C)C)cc1 ZINC000036392612 569098433 /nfs/dbraw/zinc/09/84/33/569098433.db2.gz SCSUWRUIAJRQGT-UHFFFAOYSA-N 0 0 430.508 4.526 50 10 IJCARN N=C1/C(=C\c2ccc(OCc3ccccc3F)cc2)C(=O)N=C2SC(C(F)(F)F)=NN21 ZINC000007003201 569117487 /nfs/dbraw/zinc/11/74/87/569117487.db2.gz JCEGQKNWKHNHRA-OMDCXGFUSA-N 0 0 448.401 4.586 50 10 IJCARN O=C(NCc1ccc(N2CCOCC2)cc1C(F)(F)F)N1CCC[C@]2(CC=CCC2)C1 ZINC000170626918 569148761 /nfs/dbraw/zinc/14/87/61/569148761.db2.gz CLMIYGMIMRQVER-JOCHJYFZSA-N 0 0 437.506 4.574 50 10 IJCARN O=C(Oc1ccc2c(c1OC(=O)c1ccccc1)C(=O)c1ccccc1C2=O)c1ccccc1 ZINC000004017310 569155280 /nfs/dbraw/zinc/15/52/80/569155280.db2.gz LPSMBZPPQXBDRL-UHFFFAOYSA-N 0 0 448.430 4.900 50 10 IJCARN Cc1cc(C)cc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)[N@@H+]2CCc3ccccc3C2)c1 ZINC000017010481 569170253 /nfs/dbraw/zinc/17/02/53/569170253.db2.gz KXAMQYDAWOQCJX-HHHXNRCGSA-N 0 0 427.592 4.899 50 10 IJCARN COc1cc([C@@H]2c3cccn3CCCN2Cc2ccc(N(C)C)cc2)cc(OC)c1OC ZINC000037522840 569198433 /nfs/dbraw/zinc/19/84/33/569198433.db2.gz DCDDETNSDDOPRR-RUZDIDTESA-N 0 0 435.568 4.575 50 10 IJCARN CN(C)c1ccc(/C=C2/SC(=S)N(C(=O)c3ccc(Br)cc3)C2=O)cc1 ZINC000002361575 569287651 /nfs/dbraw/zinc/28/76/51/569287651.db2.gz CNZZGJAXTWKUMC-LFIBNONCSA-N 0 0 447.379 4.557 50 10 IJCARN Cc1ccc(OCCOc2ccc(/C=C3/C(=N)N4C=CSC4=NC3=O)cc2Cl)cc1 ZINC000020032265 569332438 /nfs/dbraw/zinc/33/24/38/569332438.db2.gz ZYVRLGNQPUJUCF-WPTKKBASSA-N 0 0 439.924 4.883 50 10 IJCARN COc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)cc(Cl)c1OCc1cccc(C)c1 ZINC000020236331 569357380 /nfs/dbraw/zinc/35/73/80/569357380.db2.gz JLAMBBFYPZNNKJ-WNDUKTEYSA-N 0 0 437.883 4.686 50 10 IJCARN Cc1cc(C(=O)COc2ncnc3sc(C)c(C)c32)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000002643253 569413917 /nfs/dbraw/zinc/41/39/17/569413917.db2.gz WAWCPTBXVIAPJE-UHFFFAOYSA-N 0 0 449.532 4.749 50 10 IJCARN COc1ccc(Cl)cc1-n1c(C)cc(C(=O)OCC(=O)N[C@H](C)c2ccccc2)c1C ZINC000003333629 569446526 /nfs/dbraw/zinc/44/65/26/569446526.db2.gz PEYGABWYVLCJHN-MRXNPFEDSA-N 0 0 440.927 4.790 50 10 IJCARN Cc1nn(-c2ccc(C(=O)N(C)Cc3ccc(N(C)C)cc3)cc2)c(C)c1Br ZINC000032276948 569461030 /nfs/dbraw/zinc/46/10/30/569461030.db2.gz MTSHIOZQTOAALL-UHFFFAOYSA-N 0 0 441.373 4.590 50 10 IJCARN CN(C)c1ccc(CN(Cc2ccco2)C(=O)c2cc(=O)c3cc(Cl)ccc3o2)cc1 ZINC000008846077 569479021 /nfs/dbraw/zinc/47/90/21/569479021.db2.gz SKCZCWKBCYAZEK-UHFFFAOYSA-N 0 0 436.895 4.948 50 10 IJCARN CC(NCCc1c[nH]c2ccc(C)cc12)=C1C(C)=NN(c2nc3ccccc3s2)C1=O ZINC000009059779 569499418 /nfs/dbraw/zinc/49/94/18/569499418.db2.gz KWVLVVSCPIWTLG-JCMHNJIXSA-N 0 0 429.549 4.915 50 10 IJCARN CCCCC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4ccc(OC)cc4)c3C)C2=N)S1 ZINC000009281240 569518563 /nfs/dbraw/zinc/51/85/63/569518563.db2.gz AVQUSYIYVBKDEY-YCWTWADVSA-N 0 0 435.553 4.912 50 10 IJCARN COc1cc(C=C2SC(=S)NC2=O)ccc1OCc1ccc(Br)cc1 ZINC000009310373 569521678 /nfs/dbraw/zinc/52/16/78/569521678.db2.gz ITLPRBJYZZCIBW-CXUHLZMHSA-N 0 0 436.352 4.526 50 10 IJCARN Cc1cc(/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000009353250 569524873 /nfs/dbraw/zinc/52/48/73/569524873.db2.gz COISQBPDWDEHLS-JAIQZWGSSA-N 0 0 426.303 4.862 50 10 IJCARN CCSc1nnc(SCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)s1 ZINC000009544957 569546030 /nfs/dbraw/zinc/54/60/30/569546030.db2.gz CZHCAGULJAKQEW-UHFFFAOYSA-N 0 0 433.580 4.761 50 10 IJCARN Cc1cc(C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)c(C)n1-c1ccc(F)c(Cl)c1 ZINC000009545456 569546163 /nfs/dbraw/zinc/54/61/63/569546163.db2.gz NGELUFBYQHJKKC-UHFFFAOYSA-N 0 0 445.922 4.714 50 10 IJCARN CN(Cc1ccsc1)C(=O)CSc1ncc(-c2ccc(Br)cc2)n1C ZINC000010083735 569577694 /nfs/dbraw/zinc/57/76/94/569577694.db2.gz FXQYHYRTXQHHMD-UHFFFAOYSA-N 0 0 436.400 4.662 50 10 IJCARN