smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]1c2ccccc2O[C@H]1C(=O)Nc1ccccc1SCCC#N ZINC000117658134 1031174588 /nfs/dbraw/zinc/17/45/88/1031174588.db2.gz RJPZFOKFNPKWMW-SCLBCKFNSA-N 0 0 338.432 4.196 10 30 EIEERN C=CCn1nc(Cc2cccc3ccccc32)c2ccccc2c1=O ZINC000040565033 213351541 /nfs/dbraw/zinc/35/15/41/213351541.db2.gz PDMCJFLFZXWSLK-UHFFFAOYSA-N 0 0 326.399 4.327 10 30 EIEERN CC(C)c1ccc(S(=O)(=O)N/N=C2\C[C@@H](C)CC(C)(C)C2)cc1 ZINC000020569278 202048690 /nfs/dbraw/zinc/04/86/90/202048690.db2.gz QGFBPKHFDJDZKP-RKDSPFTASA-N 0 0 336.501 4.291 10 30 EIEERN CCCC(C#N)(CCC)S(=O)(=O)c1ccc(Br)cc1 ZINC000037934602 202066033 /nfs/dbraw/zinc/06/60/33/202066033.db2.gz WOKZAAPQLFBGOC-UHFFFAOYSA-N 0 0 344.274 4.085 10 30 EIEERN COc1ccc(C(=O)/C=C/c2ccccc2Cl)c(OC)c1OC ZINC000027518818 202156023 /nfs/dbraw/zinc/15/60/23/202156023.db2.gz QPKRDGBGBCVRHG-CSKARUKUSA-N 0 0 332.783 4.262 10 30 EIEERN O=C(O/N=C\c1cc(Cl)cc(Cl)c1)c1cccnc1Cl ZINC000033380792 202259931 /nfs/dbraw/zinc/25/99/31/202259931.db2.gz TYVKGLZHTWZGEE-WSVATBPTSA-N 0 0 329.570 4.233 10 30 EIEERN CC(O)=C1C(=O)C(=O)N(c2cccc(Cl)c2)[C@H]1C1CCCCC1 ZINC000034053561 202272401 /nfs/dbraw/zinc/27/24/01/202272401.db2.gz AYEWGKWGWGVEHB-INIZCTEOSA-N 0 0 333.815 4.037 10 30 EIEERN N#Cc1ccc(Oc2cccc(I)c2)c(F)c1 ZINC000036886922 202333409 /nfs/dbraw/zinc/33/34/09/202333409.db2.gz NTKDCGZNHSBNSE-UHFFFAOYSA-N 0 0 339.107 4.094 10 30 EIEERN C=CCc1cc(OC)c(O)c(-c2cc(CC=C)cc(OC)c2O)c1 ZINC000000197799 209477755 /nfs/dbraw/zinc/47/77/55/209477755.db2.gz KETPSFSOGFKJJY-UHFFFAOYSA-N 0 0 326.392 4.239 10 30 biogenic,in-vitro EIEERN CCCCCCCCn1c(CCNC(=O)C2CC2)nc2ccccc21 ZINC000102137023 204033829 /nfs/dbraw/zinc/03/38/29/204033829.db2.gz IZTDRPYDYARBLX-UHFFFAOYSA-N 0 0 341.499 4.466 10 30 EIEERN C[C@@H]1C[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]32)C/C1=N\N ZINC000118919510 204616015 /nfs/dbraw/zinc/61/60/15/204616015.db2.gz BQTJGNTXJNEPFQ-YWHQKAMJSA-N 0 0 332.532 4.341 10 30 EIEERN C=CCCCCCCCCCCC[C@@H](O)C[C@H](CO)OC(C)=O ZINC000015270195 518700294 /nfs/dbraw/zinc/70/02/94/518700294.db2.gz LUIGTZGBXWZJAX-RTBURBONSA-N 0 0 328.493 4.139 10 30 endogenous,in-man EIEERN CC(=O)O[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C ZINC000002557157 563440934 /nfs/dbraw/zinc/44/09/34/563440934.db2.gz NKZLRJOJLCHNQR-VIMRINFKSA-N 0 0 330.468 4.306 10 30 in-vitro EIEERN Cc1cscc1NC(=O)N(C)C[C@H]1CCCc2sc(C)nc21 ZINC000328623401 564136983 /nfs/dbraw/zinc/13/69/83/564136983.db2.gz JBQBLEIHQUWJLW-GFCCVEGCSA-N 0 0 335.498 4.419 10 30 EIEERN OCC#Cc1ccccc1CSc1cccc(Br)c1 ZINC000055309115 214305456 /nfs/dbraw/zinc/30/54/56/214305456.db2.gz OACJLLTYSTXOMY-UHFFFAOYSA-N 0 0 333.250 4.085 10 30 EIEERN C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@@H]3CC[C@@]21C ZINC000003881957 210083312 /nfs/dbraw/zinc/08/33/12/210083312.db2.gz POZRVZJJTULAOH-IZSQZSJDSA-N 0 0 337.463 4.221 10 30 in-man EIEERN CCCC(C#N)(CCC)S(=O)(=O)c1ccccc1Br ZINC000037934622 202066406 /nfs/dbraw/zinc/06/64/06/202066406.db2.gz INXGDXXDHGMVEE-UHFFFAOYSA-N 0 0 344.274 4.085 10 30 EIEERN COc1ccc([C@@H](C#N)Nc2ccccc2OC)cc1Br ZINC000038052229 202093793 /nfs/dbraw/zinc/09/37/93/202093793.db2.gz OUOUOSNIWPZQBY-CQSZACIVSA-N 0 0 347.212 4.143 10 30 EIEERN COc1ccc([C@H](C#N)NC2CCCCCC2)cc1Br ZINC000038052317 202094074 /nfs/dbraw/zinc/09/40/74/202094074.db2.gz HLUCLCVQSRSRJX-HNNXBMFYSA-N 0 0 337.261 4.335 10 30 EIEERN Oc1ccc(CN=Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 ZINC000031904285 202211780 /nfs/dbraw/zinc/21/17/80/202211780.db2.gz FUTHYBOCGFDGCS-NVMNQCDNSA-N 0 0 329.812 4.037 10 30 EIEERN CC#CCN(Cc1ccco1)Cc1nc(-c2ccsc2)oc1C ZINC000019852022 212076343 /nfs/dbraw/zinc/07/63/43/212076343.db2.gz VMTDDYQGTRHJRS-UHFFFAOYSA-N 0 0 326.421 4.330 10 30 EIEERN N#CCCN(C(=O)c1ccc(Br)cc1)c1ccccc1 ZINC000012021207 207063078 /nfs/dbraw/zinc/06/30/78/207063078.db2.gz HSAFIIJJAUTMET-UHFFFAOYSA-N 0 0 329.197 4.010 10 30 EIEERN CC(C)OC(=NC(=O)c1cccc(F)c1)N[C@@H](C)c1ccccc1 ZINC000004872684 519742499 /nfs/dbraw/zinc/74/24/99/519742499.db2.gz XVIVUVCVLFLJHU-AWEZNQCLSA-N 0 0 328.387 4.098 10 30 EIEERN CCOc1ccc(-c2csc(N=NCc3ccc(F)cc3)n2)cc1 ZINC000033428892 520810260 /nfs/dbraw/zinc/81/02/60/520810260.db2.gz MMJKEYNTPYAYSC-JAIQZWGSSA-N 0 0 341.411 4.216 10 30 EIEERN CCc1cc(C(Cc2ccccn2)=NNc2ccccc2)c(O)cc1O ZINC000025195487 523736115 /nfs/dbraw/zinc/73/61/15/523736115.db2.gz NZNJDADVEFGWPH-CLCOLTQESA-N 0 0 347.418 4.114 10 30 EIEERN NC(=O)COc1ccc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1 ZINC000100374144 526890947 /nfs/dbraw/zinc/89/09/47/526890947.db2.gz XLLYLAODBHXNBE-OEAKJJBVSA-N 0 0 346.386 4.094 10 30 EIEERN C[C@@H]1CCc2c(C#N)c(=O)n(Cc3ccco3)c(-c3ccccc3)c2C1 ZINC000170622680 564110369 /nfs/dbraw/zinc/11/03/69/564110369.db2.gz APOYSCONHPQZAE-OAHLLOKOSA-N 0 0 344.414 4.153 10 30 EIEERN S=C(N/N=C/c1cc2ccccc2nc1Cl)Nc1ccccc1 ZINC000048573229 564130118 /nfs/dbraw/zinc/13/01/18/564130118.db2.gz ZRMSQGKSXMKQDJ-YBFXNURJSA-N 0 0 340.839 4.209 10 30 EIEERN C=CCCC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OCc1ccccc1 ZINC000685962234 564177264 /nfs/dbraw/zinc/17/72/64/564177264.db2.gz ZQWXSAOIARLDAX-QAPCUYQASA-N 0 0 347.455 4.020 10 30 EIEERN N#Cc1ccc(SCC(=O)N2CC=C(c3cccs3)CC2)cc1 ZINC000117720627 1044523613 /nfs/dbraw/zinc/52/36/13/1044523613.db2.gz JZVYQNBMMSLFEX-UHFFFAOYSA-N 0 0 340.473 4.028 10 30 EIEERN COc1ccccc1NC(=S)N/N=C/C(Cl)=C\c1ccccc1 ZINC000097991755 219065668 /nfs/dbraw/zinc/06/56/68/219065668.db2.gz PSNMXIYIUUIFDN-UFTLPMNOSA-N 0 0 345.855 4.247 10 30 EIEERN CCCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000103542721 219313254 /nfs/dbraw/zinc/31/32/54/219313254.db2.gz JZUQYCKPDAPRAA-UHFFFAOYSA-N 0 0 334.178 4.188 10 30 EIEERN C=C(C)Cn1c(CCCCCNC(=O)C(C)C)nc2ccccc21 ZINC000040211720 213281631 /nfs/dbraw/zinc/28/16/31/213281631.db2.gz POVSJUVQAYDKPE-UHFFFAOYSA-N 0 0 327.472 4.097 10 30 EIEERN O=C(O/N=C\c1ccc(F)c(Cl)c1)c1cc(Cl)cnc1Cl ZINC000033376720 202259944 /nfs/dbraw/zinc/25/99/44/202259944.db2.gz VCLJYMBELJFQML-IPKBDRFQSA-N 0 0 347.560 4.372 10 30 EIEERN Cc1[nH]c(=O)c(C(=O)/C=C\c2ccccc2Cl)c2c1CCCC2 ZINC000033394535 202260955 /nfs/dbraw/zinc/26/09/55/202260955.db2.gz KGJQQJAVAAIPBN-KHPPLWFESA-N 0 0 327.811 4.112 10 30 EIEERN CC(C)S(=O)(=O)c1c(Cl)c(Cl)c(C#N)c(Cl)c1Cl ZINC000033826320 202270259 /nfs/dbraw/zinc/27/02/59/202270259.db2.gz GGTVKEBYBCEUQC-UHFFFAOYSA-N 0 0 347.050 4.354 10 30 EIEERN CCCCOc1ccc(C(=O)Oc2cc(F)c(C#N)c(F)c2)cc1 ZINC000034440990 202273321 /nfs/dbraw/zinc/27/33/21/202273321.db2.gz BRQMWLLMDJYLTQ-UHFFFAOYSA-N 0 0 331.318 4.235 10 30 EIEERN CCOc1ccc(C=NNc2nc3ccccc3s2)cc1OC ZINC000038206048 202399916 /nfs/dbraw/zinc/39/99/16/202399916.db2.gz ZYEBEMHRECHBNH-WQRHYEAKSA-N 0 0 327.409 4.150 10 30 EIEERN COc1ccc(/C(C)=N/OC(=O)c2ccccc2Br)cc1 ZINC000005494745 201654045 /nfs/dbraw/zinc/65/40/45/201654045.db2.gz KQPCMPPHLCRQSU-WOJGMQOQSA-N 0 0 348.196 4.039 10 30 EIEERN C=CCO[C@H](C)C(=O)[C@H](C#N)c1nc(-c2ccc(Cl)cc2)cs1 ZINC000070038295 203071060 /nfs/dbraw/zinc/07/10/60/203071060.db2.gz LUYWGZCFBUQFSB-RISCZKNCSA-N 0 0 346.839 4.231 10 30 EIEERN C=CCO[C@H](C)C(=O)[C@@H](C#N)c1nc(-c2ccc(Cl)cc2)cs1 ZINC000070038291 203071102 /nfs/dbraw/zinc/07/11/02/203071102.db2.gz LUYWGZCFBUQFSB-BXUZGUMPSA-N 0 0 346.839 4.231 10 30 EIEERN Cc1cc2c3c(c1)[C@@H](C)CC(C)(C)N3C(=O)/C2=N\c1ccc(O)cc1 ZINC000101764117 204021500 /nfs/dbraw/zinc/02/15/00/204021500.db2.gz BWMZYJIGHXDPMT-ZZUBKFDBSA-N 0 0 334.419 4.454 10 30 EIEERN CC(C)(C)[C@H]1CC/C(=N\OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](C#N)C1 ZINC000080325374 217298119 /nfs/dbraw/zinc/29/81/19/217298119.db2.gz UMNUGGQOIYNLFJ-YMYNOVCJSA-N 0 0 343.383 4.094 10 30 EIEERN CCOc1ccc(OCC[C@@H](C#N)c2nc3ccccc3n2C)cc1 ZINC000006564711 521176469 /nfs/dbraw/zinc/17/64/69/521176469.db2.gz BJMTXWUGNVUWBS-HNNXBMFYSA-N 0 0 335.407 4.048 10 30 EIEERN C[C@H]1CC(C(=O)Nc2sc3c(c2C#N)CCCCCC3)C[C@H](C)O1 ZINC000091855566 1023567495 /nfs/dbraw/zinc/56/74/95/1023567495.db2.gz DPHXRVQTRXGBQS-STQMWFEESA-N 0 0 346.496 4.421 10 30 EIEERN CCCCCCCC(=O)N[C@@H](c1noc(C)n1)c1ccccc1F ZINC000114651716 1029292792 /nfs/dbraw/zinc/29/27/92/1029292792.db2.gz OMDACNIPPXBRSZ-QGZVFWFLSA-N 0 0 333.407 4.083 10 30 EIEERN C=C[C@@H](CC(=O)N1CCC[C@@H](c2nccs2)C1)c1ccccc1 ZINC000128607722 1031748123 /nfs/dbraw/zinc/74/81/23/1031748123.db2.gz GBLRBLZQNUGAJN-DOTOQJQBSA-N 0 0 326.465 4.209 10 30 EIEERN CN(Cc1ncc(-c2ccccc2Cl)o1)Cc1cccc(C#N)c1 ZINC000075596126 1056798075 /nfs/dbraw/zinc/79/80/75/1056798075.db2.gz MMEGBGBAWYXAOA-UHFFFAOYSA-N 0 0 337.810 4.499 10 30 EIEERN COc1ccc(/C=N\c2ccc(I)cc2)cc1 ZINC000100480184 219100626 /nfs/dbraw/zinc/10/06/26/219100626.db2.gz KYXOANCXPAQAGL-YBEGLDIGSA-N 0 0 337.160 4.050 10 30 EIEERN CCN1C(=O)/C(=C/c2ccccc2C)S/C1=N\c1ccc(O)cc1 ZINC000016904347 201981861 /nfs/dbraw/zinc/98/18/61/201981861.db2.gz UBBRDBZBWSGOKX-QTBWCZOLSA-N 0 0 338.432 4.325 10 30 EIEERN F[C@H](C(F)(F)F)C(F)(F)OCCCC(F)(F)C(F)(F)F ZINC000103537759 219313126 /nfs/dbraw/zinc/31/31/26/219313126.db2.gz UUECWPLYRYEHMM-SCSAIBSYSA-N 0 0 328.121 4.474 10 30 EIEERN C/C(=N\O)c1ccc(OCc2ccc(Br)s2)cc1 ZINC000019809170 202022297 /nfs/dbraw/zinc/02/22/97/202022297.db2.gz RHMZECPFJPFLRR-OQLLNIDSSA-N 0 0 326.215 4.288 10 30 EIEERN CC(C)c1ccc(S(=O)(=O)N/N=C2\C[C@H](C)CC(C)(C)C2)cc1 ZINC000020569280 202048515 /nfs/dbraw/zinc/04/85/15/202048515.db2.gz QGFBPKHFDJDZKP-XZKWLNOSSA-N 0 0 336.501 4.291 10 30 EIEERN COc1ccc(Br)cc1[C@H](C#N)NC1CCCCCC1 ZINC000037970309 202070904 /nfs/dbraw/zinc/07/09/04/202070904.db2.gz WURNRJIRRJZCHY-HNNXBMFYSA-N 0 0 337.261 4.335 10 30 EIEERN COc1ccc(N[C@H](C#N)c2ccc(OC)c(Br)c2)cc1 ZINC000038052211 202094357 /nfs/dbraw/zinc/09/43/57/202094357.db2.gz BAGSQHORQNMASX-OAHLLOKOSA-N 0 0 347.212 4.143 10 30 EIEERN Cc1sc(N=NCc2ccccc2[N+](=O)[O-])nc1-c1ccccc1 ZINC000038203692 202129899 /nfs/dbraw/zinc/12/98/99/202129899.db2.gz ZJBVFYROEBQRDZ-WQRHYEAKSA-N 0 0 338.392 4.473 10 30 EIEERN Cc1[nH]c(=O)c(C(=O)/C=C\c2ccc(Cl)cc2)c2c1CCCC2 ZINC000033394537 202260215 /nfs/dbraw/zinc/26/02/15/202260215.db2.gz DFSAOIFLVNFDSR-FLIBITNWSA-N 0 0 327.811 4.112 10 30 EIEERN S=C(N/N=C\c1c(Cl)cccc1Cl)NC1CCCCC1 ZINC000033414501 202261112 /nfs/dbraw/zinc/26/11/12/202261112.db2.gz WXWPQUOAOCOZRM-MFOYZWKCSA-N 0 0 330.284 4.124 10 30 EIEERN CCC(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(Cl)cc1)C2=O ZINC000033811629 202270473 /nfs/dbraw/zinc/27/04/73/202270473.db2.gz ORROZUCFICGMSE-SXGWCWSVSA-N 0 0 328.751 4.272 10 30 EIEERN C#CCOC(=O)/C=C/c1ccc(-c2ccc(F)cc2Br)o1 ZINC000226256472 201036859 /nfs/dbraw/zinc/03/68/59/201036859.db2.gz ZEZCUOCORYXPIE-VMPITWQZSA-N 0 0 349.155 4.038 10 30 EIEERN C#CCOC(=O)/C=C/c1ccc(-c2ccc(Br)c(C)c2)o1 ZINC000226256591 201037748 /nfs/dbraw/zinc/03/77/48/201037748.db2.gz QFPGQGICFVKYEU-RMKNXTFCSA-N 0 0 345.192 4.207 10 30 EIEERN CC(C)(C)N=C(Nc1nccs1)Nc1cccc2cccnc21 ZINC000095787404 201373761 /nfs/dbraw/zinc/37/37/61/201373761.db2.gz BJKOOPOSOQHTAV-UHFFFAOYSA-N 0 0 325.441 4.179 10 30 EIEERN COc1ccc2c(c1)O/C(=C\c1cccc(Br)c1)C2=O ZINC000005996300 201670338 /nfs/dbraw/zinc/67/03/38/201670338.db2.gz QGIJUBDXBSDJMH-NVNXTCNLSA-N 0 0 331.165 4.074 10 30 EIEERN Clc1cc(Br)ccc1NC1=NC[C@H](C2CC2)S1 ZINC000071307199 203091656 /nfs/dbraw/zinc/09/16/56/203091656.db2.gz MLSFDXXQZGKXED-LLVKDONJSA-N 0 0 331.666 4.205 10 30 EIEERN C=CCN(C(=O)c1cc(F)ccc1Br)C1CCCC1 ZINC000037845651 204319806 /nfs/dbraw/zinc/31/98/06/204319806.db2.gz ZFANGMIEKUDBIM-UHFFFAOYSA-N 0 0 326.209 4.159 10 30 EIEERN CN(C(=O)C(F)(F)F)c1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 ZINC000226307024 205126217 /nfs/dbraw/zinc/12/62/17/205126217.db2.gz MIRQAWOPRXZCNG-VIFPVBQESA-N 0 0 344.402 4.296 10 30 EIEERN C=CCCCCCCCCCCC[C@@H](C[C@H](O)CO)OC(C)=O ZINC000015270205 211810524 /nfs/dbraw/zinc/81/05/24/211810524.db2.gz MFLWBVVCOWPUBA-OALUTQOASA-N 0 0 328.493 4.139 10 30 endogenous,in-man EIEERN C/C(=C\[C@@H]1CC(C)=CC(=O)O1)CCC[C@H](C)C1=CC(=O)C(C)(C)O1 ZINC000015193871 518437827 /nfs/dbraw/zinc/43/78/27/518437827.db2.gz AVYLUTSPDMUJIF-FKZVYCBESA-N 0 0 332.440 4.263 10 30 biogenic EIEERN CCc1cccc(CC)c1NC(=O)CO/N=C(/C)c1cccs1 ZINC000006519790 524068051 /nfs/dbraw/zinc/06/80/51/524068051.db2.gz OWGHQNUBNVZOHE-MOSHPQCFSA-N 0 0 330.453 4.252 10 30 EIEERN C=CCNc1nc2cc(Cl)ccc2c2nnc(Cc3ccccc3)n21 ZINC000034699457 563453656 /nfs/dbraw/zinc/45/36/56/563453656.db2.gz MUKDZGKFWBIGRH-UHFFFAOYSA-N 0 0 349.825 4.120 10 30 EIEERN COc1cc2nc(/N=C/c3cccs3)sc2c(OC)c1OC ZINC000048524518 564031792 /nfs/dbraw/zinc/03/17/92/564031792.db2.gz GRYZKUSYASYDEX-LZYBPNLTSA-N 0 0 334.422 4.134 10 30 EIEERN C[C@H]1CO[C@H](c2ccccc2Cl)CN1C(=O)C1(C#N)CCCCC1 ZINC000110517229 1023272642 /nfs/dbraw/zinc/27/26/42/1023272642.db2.gz KVTDDMHOMPWONH-YOEHRIQHSA-N 0 0 346.858 4.102 10 30 EIEERN C[C@@H]1c2ccccc2O[C@H]1C(=O)Nc1ccccc1SCCC#N ZINC000117658133 1031174683 /nfs/dbraw/zinc/17/46/83/1031174683.db2.gz RJPZFOKFNPKWMW-FZKQIMNGSA-N 0 0 338.432 4.196 10 30 EIEERN C=CCNc1ncnc(Oc2cc(C)c(Cl)c(C)c2)c1[N+](=O)[O-] ZINC000040598940 213357618 /nfs/dbraw/zinc/35/76/18/213357618.db2.gz INOOFLZZBVOGHU-UHFFFAOYSA-N 0 0 334.763 4.045 10 30 EIEERN C=C(C)n1c2cc(C)c(C)cc2n(CCOc2ccc(C)cc2)c1=O ZINC000040311370 213290749 /nfs/dbraw/zinc/29/07/49/213290749.db2.gz WUPUAWIHJUIHKJ-UHFFFAOYSA-N 0 0 336.435 4.298 10 30 EIEERN COc1cccc(N[C@@H](C#N)c2ccc(OC)c(Br)c2)c1 ZINC000038052220 202093913 /nfs/dbraw/zinc/09/39/13/202093913.db2.gz WDCVTKJYMOXOEU-HNNXBMFYSA-N 0 0 347.212 4.143 10 30 EIEERN COc1ccc([C@@H](C#N)Nc2cccc(C)c2)cc1Br ZINC000038052213 202094276 /nfs/dbraw/zinc/09/42/76/202094276.db2.gz HACUKNYZUSHSGO-OAHLLOKOSA-N 0 0 331.213 4.443 10 30 EIEERN CC(N=Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cccc(N)c1 ZINC000035712476 213047189 /nfs/dbraw/zinc/04/71/89/213047189.db2.gz ZKYKXMXBJMRGII-UKWGHVSLSA-N 0 0 338.289 4.032 10 30 EIEERN COc1ccc(-c2csc(N=NCc3ccc(Cl)cc3)n2)cc1 ZINC000033918967 202271091 /nfs/dbraw/zinc/27/10/91/202271091.db2.gz QXQBRIWRTAVJRD-GRSHGNNSSA-N 0 0 343.839 4.340 10 30 EIEERN N#C[C@@H](NCc1cccs1)c1ccc(Br)cc1F ZINC000037939760 202380255 /nfs/dbraw/zinc/38/02/55/202380255.db2.gz VJTQBHUCUJKWPM-CYBMUJFWSA-N 0 0 325.206 4.004 10 30 EIEERN CS/C=C/C(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@]2(C)[C@H]1C ZINC000100062071 201059308 /nfs/dbraw/zinc/05/93/08/201059308.db2.gz YGBHBIXCSYCCOR-IJIKXCSASA-N 0 0 334.481 4.447 10 30 EIEERN C=CCn1nc(-c2ccc(O)cc2O)c2cccc(C(F)(F)F)c21 ZINC000006716152 201363549 /nfs/dbraw/zinc/36/35/49/201363549.db2.gz ZDUDMCQPFKPISO-UHFFFAOYSA-N 0 0 334.297 4.319 10 30 in-vivo EIEERN C=CC[C@@]1(Cl)c2ccccc2N(Cc2ccc(OC)cc2)C1=O ZINC000085348018 201368788 /nfs/dbraw/zinc/36/87/88/201368788.db2.gz KQCDTPYDFXMYJA-LJQANCHMSA-N 0 0 327.811 4.252 10 30 EIEERN CC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(Cl)s1 ZINC000005159239 201641161 /nfs/dbraw/zinc/64/11/61/201641161.db2.gz KWHWZSAFXDWEIU-VGOFMYFVSA-N 0 0 340.748 4.054 10 30 EIEERN Clc1cc(Br)ccc1NC1=NC[C@@H](C2CC2)S1 ZINC000071307201 203090872 /nfs/dbraw/zinc/09/08/72/203090872.db2.gz MLSFDXXQZGKXED-NSHDSACASA-N 0 0 331.666 4.205 10 30 EIEERN CCCCCCCCn1c(CCNC(=O)CC)nc2ccccc21 ZINC000102135806 204034004 /nfs/dbraw/zinc/03/40/04/204034004.db2.gz FFGLHAJXLJBDOB-UHFFFAOYSA-N 0 0 329.488 4.466 10 30 EIEERN CCCCCCCCCn1c(CNC(=O)COC)nc2ccccc21 ZINC000102216458 204034477 /nfs/dbraw/zinc/03/44/77/204034477.db2.gz CPCOXGCMRBHJFL-UHFFFAOYSA-N 0 0 345.487 4.050 10 30 EIEERN Cc1ccc(CSc2nncn2/N=C\c2c[nH]c3ccccc23)cc1 ZINC000103736649 524650997 /nfs/dbraw/zinc/65/09/97/524650997.db2.gz ZEYLHNVYXIIZHO-JJFYIABZSA-N 0 0 347.447 4.242 10 30 EIEERN O=C(C=Cc1cccs1)C[C@](O)(c1ccccc1)C(F)(F)F ZINC000000228429 527639918 /nfs/dbraw/zinc/63/99/18/527639918.db2.gz WANRNSKSNHIDKE-HVHJFMEUSA-N 0 0 326.339 4.171 10 30 EIEERN COc1ccc(/C=C/C(=O)c2ccccc2)cc1Cn1nc(C)cc1C ZINC000166635009 563994375 /nfs/dbraw/zinc/99/43/75/563994375.db2.gz ADNXRCWDMFUWSW-PKNBQFBNSA-N 0 0 346.430 4.453 10 30 EIEERN CC(=O)[C@]1(O)CC[C@@H]2[C@H]3C[C@@H](C)C4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]21C ZINC000669679153 564092903 /nfs/dbraw/zinc/09/29/03/564092903.db2.gz FRQMUZJSZHZSGN-UWUOPEMLSA-N 0 0 344.495 4.084 10 30 EIEERN Cc1ccc(NC(=O)[C@H]2CCO[C@@H]2c2cnn(C(C)C)c2)cc1F ZINC000328623721 564136998 /nfs/dbraw/zinc/13/69/98/564136998.db2.gz JITODRQPZSFVQZ-DOTOQJQBSA-N 0 0 331.391 4.277 10 30 EIEERN C=CCCC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)OCc1ccccc1 ZINC000685962235 564177262 /nfs/dbraw/zinc/17/72/62/564177262.db2.gz ZQWXSAOIARLDAX-YJBOKZPZSA-N 0 0 347.455 4.020 10 30 EIEERN C=CC[C@@H](NC(=O)OC(C)(C)C)C(=O)CCCOCc1ccccc1 ZINC000405927843 564177633 /nfs/dbraw/zinc/17/76/33/564177633.db2.gz UZEWQEBLVUCMTH-QGZVFWFLSA-N 0 0 347.455 4.022 10 30 EIEERN C=C(C)[C@H]1CCC(C)=C(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1 ZINC000100480847 219100683 /nfs/dbraw/zinc/10/06/83/219100683.db2.gz ZACXARIVELKBSR-ZSPVLXODSA-N 0 0 330.344 4.203 10 30 EIEERN C=CCNc1ncnc(Nc2cc(Cl)cc(Cl)c2)c1[N+](=O)[O-] ZINC000040587943 213355082 /nfs/dbraw/zinc/35/50/82/213355082.db2.gz IJKOJEMRKQQMAQ-UHFFFAOYSA-N 0 0 340.170 4.033 10 30 EIEERN C=C(C)Cn1c(CNC(=O)c2cccc(Cl)c2)nc2ccccc21 ZINC000040278811 213286915 /nfs/dbraw/zinc/28/69/15/213286915.db2.gz FXMWWIDWOJXVJO-UHFFFAOYSA-N 0 0 339.826 4.196 10 30 EIEERN C=C(C)Cn1c(CCCCCNC(=O)C(=C)C)nc2ccccc21 ZINC000040219728 213282203 /nfs/dbraw/zinc/28/22/03/213282203.db2.gz MSYIXBYMFQHXMU-UHFFFAOYSA-N 0 0 325.456 4.018 10 30 EIEERN COc1ccc([C@H](C#N)Nc2ccccc2F)cc1Br ZINC000038052231 202094329 /nfs/dbraw/zinc/09/43/29/202094329.db2.gz ISBYTMARVOVYKV-AWEZNQCLSA-N 0 0 335.176 4.274 10 30 EIEERN COc1ccc2c(c1)nc(C(F)(F)F)nc2Nc1cccc(C#N)c1 ZINC000032545297 202227203 /nfs/dbraw/zinc/22/72/03/202227203.db2.gz DKOARSPCSIUKCR-UHFFFAOYSA-N 0 0 344.296 4.272 10 30 EIEERN O=C(O/N=C\c1ccc(Cl)cc1Cl)c1cccnc1Cl ZINC000033380791 202259657 /nfs/dbraw/zinc/25/96/57/202259657.db2.gz JUAUHENFEZKKRL-WSVATBPTSA-N 0 0 329.570 4.233 10 30 EIEERN CC[C@H]1CCc2c(C#N)c(NC(=O)/C=C\c3ccco3)sc2C1 ZINC000033371517 202259407 /nfs/dbraw/zinc/25/94/07/202259407.db2.gz DZNCNLDORMFRJB-VFFGBVLKSA-N 0 0 326.421 4.380 10 30 EIEERN COc1cccc(COc2ccc3c(c2)O/C(=C\c2ccco2)C3=O)c1 ZINC000033514074 202264361 /nfs/dbraw/zinc/26/43/61/202264361.db2.gz DVFWJOPGTAOXRA-NDENLUEZSA-N 0 0 348.354 4.483 10 30 EIEERN O=[N+]([O-])c1cc(C=NNc2nc3ccccc3s2)ccc1Cl ZINC000033792374 202270791 /nfs/dbraw/zinc/27/07/91/202270791.db2.gz WZKDEQFOAHSYKI-PXNMLYILSA-N 0 0 332.772 4.304 10 30 EIEERN CC(N=Nc1nncc2ccccc21)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012470880 201364173 /nfs/dbraw/zinc/36/41/73/201364173.db2.gz XKILNPMNUPAWLF-GRSHGNNSSA-N 0 0 341.758 4.028 10 30 EIEERN CCN1C(=O)/C(=C/c2ccc(C)o2)S/C1=N\c1ccc(F)cc1 ZINC000059352935 202776820 /nfs/dbraw/zinc/77/68/20/202776820.db2.gz BJRZGXITSFPLDQ-VUDPKCRPSA-N 0 0 330.384 4.351 10 30 EIEERN C[C@H]1C[C@@H]1C#C[C@@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21 ZINC000022063100 212274597 /nfs/dbraw/zinc/27/45/97/212274597.db2.gz VTRDGEWILKMMRP-UINNMSKDSA-N 0 0 329.705 4.319 10 30 in-vitro EIEERN N#CCCN(C(=O)c1cc(Br)ccc1F)c1ccccc1 ZINC000019477342 212031094 /nfs/dbraw/zinc/03/10/94/212031094.db2.gz NHFCVFKBTFVNSR-UHFFFAOYSA-N 0 0 347.187 4.149 10 30 EIEERN C/C=C/C(=O)NCCc1nc2ccccc2n1CCCCCCC ZINC000102144450 204033598 /nfs/dbraw/zinc/03/35/98/204033598.db2.gz XIPPDBALSWYCEZ-NYYWCZLTSA-N 0 0 327.472 4.242 10 30 EIEERN CC(C)c1nn(Cc2ccc(Br)cc2)c(Cl)c1C#N ZINC000104255955 204103691 /nfs/dbraw/zinc/10/36/91/204103691.db2.gz HNLFNHDICLOSEZ-UHFFFAOYSA-N 0 0 338.636 4.342 10 30 EIEERN CC(C)(C)[C@@H]1CC/C(=N\OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](C#N)C1 ZINC000080325369 217297756 /nfs/dbraw/zinc/29/77/56/217297756.db2.gz UMNUGGQOIYNLFJ-FUGRWSRWSA-N 0 0 343.383 4.094 10 30 EIEERN CC(C)(C)[C@H]1CC/C(=N\OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](C#N)C1 ZINC000080325367 217298249 /nfs/dbraw/zinc/29/82/49/217298249.db2.gz UMNUGGQOIYNLFJ-SGFPKLHMSA-N 0 0 343.383 4.094 10 30 EIEERN CCOc1ccc(OCC[C@H](C#N)c2nc3ccccc3n2C)cc1 ZINC000006564712 521176278 /nfs/dbraw/zinc/17/62/78/521176278.db2.gz BJMTXWUGNVUWBS-OAHLLOKOSA-N 0 0 335.407 4.048 10 30 EIEERN Cc1ccc(CSc2nncn2/N=C\c2cccc(Cl)c2)cc1 ZINC000033289713 524651748 /nfs/dbraw/zinc/65/17/48/524651748.db2.gz YKMGGOUMRXPHPD-JMIUGGIZSA-N 0 0 342.855 4.414 10 30 EIEERN Fc1cc(F)c(F)c(N=NCc2ccccc2Br)c1F ZINC000005945785 563554977 /nfs/dbraw/zinc/55/49/77/563554977.db2.gz SXWBPLPSUCKXFC-KPSZGOFPSA-N 0 0 347.109 4.452 10 30 EIEERN O=c1[nH]c(=S)[nH]c(N=Cc2ccccc2)c1N=Cc1ccccc1 ZINC000301054851 564026685 /nfs/dbraw/zinc/02/66/85/564026685.db2.gz NEEVCWPRIZJJRJ-UHFFFAOYSA-N 0 0 334.404 4.346 10 30 EIEERN Cc1cscc1C(=O)N[C@@H](c1nc(C(C)C)no1)C1CCOCC1 ZINC000328615712 564136924 /nfs/dbraw/zinc/13/69/24/564136924.db2.gz YVXPHDMXCCNJCX-CQSZACIVSA-N 0 0 349.456 4.035 10 30 EIEERN C[C@H]1CO[C@@H](c2ccccc2Cl)CN1C(=O)C1(C#N)CCCCC1 ZINC000110517233 1023273139 /nfs/dbraw/zinc/27/31/39/1023273139.db2.gz KVTDDMHOMPWONH-WMLDXEAASA-N 0 0 346.858 4.102 10 30 EIEERN CCCCCCCC(=O)N[C@H](c1noc(C)n1)c1ccccc1F ZINC000114651715 1029293189 /nfs/dbraw/zinc/29/31/89/1029293189.db2.gz OMDACNIPPXBRSZ-KRWDZBQOSA-N 0 0 333.407 4.083 10 30 EIEERN F[C@@H](C(F)(F)F)C(F)(F)OCC(F)(F)[C@H](F)C(F)(F)F ZINC000103537936 219313472 /nfs/dbraw/zinc/31/34/72/219313472.db2.gz GQQWJNYJEIXIED-HRFVKAFMSA-N 0 0 332.084 4.032 10 30 EIEERN C=C(C)n1c2cc(C)c(C)cc2n(CCOc2ccccc2C)c1=O ZINC000040311334 213290553 /nfs/dbraw/zinc/29/05/53/213290553.db2.gz NQWWFNJQFTUGLY-UHFFFAOYSA-N 0 0 336.435 4.298 10 30 EIEERN CC(C)c1ccc(-n2ccc(NC(=O)c3cccc(C#N)c3)n2)cc1 ZINC000034909335 202279874 /nfs/dbraw/zinc/27/98/74/202279874.db2.gz MMZAMOVODIHUPZ-UHFFFAOYSA-N 0 0 330.391 4.120 10 30 EIEERN CC(C)(C)N=C(Nc1nccs1)Nc1cccc2cnccc21 ZINC000026149772 201386509 /nfs/dbraw/zinc/38/65/09/201386509.db2.gz SCGZAUANSFOUHP-UHFFFAOYSA-N 0 0 325.441 4.179 10 30 EIEERN N#CC[C@H](Nc1cccc(I)c1)c1ccccc1 ZINC000055016202 202677527 /nfs/dbraw/zinc/67/75/27/202677527.db2.gz PITUCYHAAUNBHB-HNNXBMFYSA-N 0 0 348.187 4.358 10 30 EIEERN CCOc1ccc(Cl)cc1/C=N/NC(=S)Nc1ccccc1 ZINC000058822566 202772737 /nfs/dbraw/zinc/77/27/37/202772737.db2.gz WQUFRMDKOZUPHO-WOJGMQOQSA-N 0 0 333.844 4.059 10 30 EIEERN CCCCNc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1F ZINC000211493898 241081459 /nfs/dbraw/zinc/08/14/59/241081459.db2.gz HCJGYSNFBZHHAJ-UHFFFAOYSA-N 0 0 333.247 4.350 10 30 EIEERN C=CCC(=O)N1CCc2c3ccccc3[nH]c2[C@H]1c1ccc(F)cc1 ZINC000020204090 212111062 /nfs/dbraw/zinc/11/10/62/212111062.db2.gz JDQQEZNSNXRHFG-OAQYLSRUSA-N 0 0 334.394 4.357 10 30 EIEERN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21CC[C@H](O)O1 ZINC000077291616 203378495 /nfs/dbraw/zinc/37/84/95/203378495.db2.gz GCPALHVCPNEJKY-ZOSSLFJCSA-N 0 0 344.495 4.386 10 30 in-vitro EIEERN O=S(=O)(c1ccc(/N=C/c2cccs2)cc1)N1CCCCCC1 ZINC000100039178 203988730 /nfs/dbraw/zinc/98/87/30/203988730.db2.gz YMORTUUFWMEHNO-NBVRZTHBSA-N 0 0 348.493 4.063 10 30 EIEERN CCNC1=C(c2cc(Cl)ccn2)C(=O)[C@@H](c2ccccc2Cl)O1 ZINC000100297264 203992071 /nfs/dbraw/zinc/99/20/71/203992071.db2.gz NYMAXVQZVNHOIL-MRXNPFEDSA-N 0 0 349.217 4.007 10 30 EIEERN N#Cc1cc(F)ccc1Nc1cccc(I)c1 ZINC000104242902 204102335 /nfs/dbraw/zinc/10/23/35/204102335.db2.gz BRJWZNQDTHTDTG-UHFFFAOYSA-N 0 0 338.123 4.046 10 30 EIEERN N#Cc1c(Cl)n(-c2ccccc2Br)nc1C(F)F ZINC000104270565 204102585 /nfs/dbraw/zinc/10/25/85/204102585.db2.gz UDPAPSKWSUMABB-UHFFFAOYSA-N 0 0 332.535 4.097 10 30 EIEERN CCOC(=O)COc1ccc(C(=O)/C=C\c2ccc(Cl)cc2)cc1 ZINC000033378841 520800634 /nfs/dbraw/zinc/80/06/34/520800634.db2.gz GSUYLOKWDMGKHI-XGICHPGQSA-N 0 0 344.794 4.178 10 30 EIEERN C=CCOc1ccc2c(c1)CC[C@H]1[C@@H]3C/C(=N\O)C(=O)[C@@]3(C)CC[C@H]21 ZINC000004897067 560200281 /nfs/dbraw/zinc/20/02/81/560200281.db2.gz YEDFYMKASYROKP-BODGLHNHSA-N 0 0 339.435 4.117 10 30 in-vitro EIEERN CCCc1cnc(NC(=O)[C@H]2CCO[C@@H]2c2cnn(C(C)C)c2)s1 ZINC000328615576 564007068 /nfs/dbraw/zinc/00/70/68/564007068.db2.gz AXLBQWZNZNCUIM-LSDHHAIUSA-N 0 0 348.472 4.239 10 30 EIEERN CC1(C)C[C@@]2(C[C@@H]2C(=O)NCC[C@@H]2CCCO2)c2ccccc2O1 ZINC000328605062 564136829 /nfs/dbraw/zinc/13/68/29/564136829.db2.gz MDTUAWUBMFVVMY-NBQZKYEYSA-N 0 0 329.440 4.031 10 30 EIEERN C#CCCCC(=O)CCN(Cc1ccccc1)C(=O)OC(C)(C)C ZINC000685960261 564177090 /nfs/dbraw/zinc/17/70/90/564177090.db2.gz AUSFKOQXGAHYKZ-UHFFFAOYSA-N 0 0 329.440 4.186 10 30 EIEERN C=C(C)CC(=O)[C@H](NC(=O)OC(C)(C)C)[C@@H](C)OCc1ccccc1 ZINC000685959518 564177100 /nfs/dbraw/zinc/17/71/00/564177100.db2.gz ZDESBFCJBDXJJH-CRAIPNDOSA-N 0 0 347.455 4.020 10 30 EIEERN C=CCN1C(=O)/C(=C/c2ccccc2)S/C1=N\c1ccc(O)cc1 ZINC000016904228 201981720 /nfs/dbraw/zinc/98/17/20/201981720.db2.gz UKKNAHCDYIGYKB-CJGMICOPSA-N 0 0 336.416 4.182 10 30 EIEERN COc1ccc([C@H](C#N)Nc2cccc(C)c2)cc1Br ZINC000038052212 202093921 /nfs/dbraw/zinc/09/39/21/202093921.db2.gz HACUKNYZUSHSGO-HNNXBMFYSA-N 0 0 331.213 4.443 10 30 EIEERN CCOc1ccccc1/C=C1\Oc2cc(OC(=O)CC)ccc2C1=O ZINC000033811678 202269660 /nfs/dbraw/zinc/26/96/60/202269660.db2.gz VUAMDCPSOOVTEK-WQRHYEAKSA-N 0 0 338.359 4.017 10 30 EIEERN CC(O)=C1C(=O)C(=O)N(c2ccc(C)c(Cl)c2)[C@H]1C1CCCCC1 ZINC000034029766 202271363 /nfs/dbraw/zinc/27/13/63/202271363.db2.gz KPFBJLCGAVPQRV-KRWDZBQOSA-N 0 0 347.842 4.345 10 30 EIEERN N#C[C@H](NCc1cccs1)c1ccc(F)c(Br)c1 ZINC000037939585 202379216 /nfs/dbraw/zinc/37/92/16/202379216.db2.gz FKHXFSAAFSRWMN-ZDUSSCGKSA-N 0 0 325.206 4.004 10 30 EIEERN C#CCCOC(=O)Nc1cc(-c2ccccc2)nn1-c1cccc(F)c1 ZINC000085899440 201368423 /nfs/dbraw/zinc/36/84/23/201368423.db2.gz LRTHEKIXEASAPZ-UHFFFAOYSA-N 0 0 349.365 4.250 10 30 EIEERN O=C(O/N=C/c1cccc(Cl)c1Cl)c1cccnc1Cl ZINC000000165181 201443020 /nfs/dbraw/zinc/44/30/20/201443020.db2.gz WZEBPPZBJRIUTM-CNHKJKLMSA-N 0 0 329.570 4.233 10 30 EIEERN C=CCO[C@@H](C)C(=O)[C@@H](C#N)c1nc(-c2ccc(Cl)cc2)cs1 ZINC000070038289 203071885 /nfs/dbraw/zinc/07/18/85/203071885.db2.gz LUYWGZCFBUQFSB-SMDDNHRTSA-N 0 0 346.839 4.231 10 30 EIEERN C[C@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CCC(=O)[C@]3(C)O)[C@@]2(C)CCC(=O)C=C12 ZINC000077293665 203378159 /nfs/dbraw/zinc/37/81/59/203378159.db2.gz QUOBGIIPSSNAMA-HOLMRGFLSA-N 0 0 344.495 4.084 10 30 in-vitro EIEERN C=CCN(C(=O)c1ccc(Br)cc1F)C1CCCC1 ZINC000037845653 204320450 /nfs/dbraw/zinc/32/04/50/204320450.db2.gz KBRDPTSSOIDLEL-UHFFFAOYSA-N 0 0 326.209 4.159 10 30 EIEERN O=C(/C=C/c1ccc(-c2cc(Cl)c(Cl)cc2Cl)o1)NO ZINC000226290736 205123200 /nfs/dbraw/zinc/12/32/00/205123200.db2.gz ZYBNKBOWKVXVIM-DUXPYHPUSA-N 0 0 332.570 4.425 10 30 EIEERN N#CCCN(C(=O)c1ccccc1Br)c1ccccc1 ZINC000012021009 207062300 /nfs/dbraw/zinc/06/23/00/207062300.db2.gz FQEJNKCYFAHDPV-UHFFFAOYSA-N 0 0 329.197 4.010 10 30 EIEERN C/C(=N\OC(=O)/C=C/c1cccc(C(F)(F)F)c1)c1cccnc1 ZINC000005725418 518468469 /nfs/dbraw/zinc/46/84/69/518468469.db2.gz UXOWLCHHKZKHBB-VQJPUFGKSA-N 0 0 334.297 4.081 10 30 EIEERN CCOc1ccc(CN=Nc2nc3c(s2)CCc2ccccc2-3)cc1 ZINC000005718624 520852652 /nfs/dbraw/zinc/85/26/52/520852652.db2.gz XRTDXWOUWIVJKS-FYJGNVAPSA-N 0 0 349.459 4.175 10 30 EIEERN CCN(CC)c1ccc(/C=N/NC(=S)Nc2ccc(C)cc2)cc1 ZINC000000499170 520882433 /nfs/dbraw/zinc/88/24/33/520882433.db2.gz IMEZMUGQBLFGLK-XSFVSMFZSA-N 0 0 340.496 4.162 10 30 EIEERN COc1ccc(OC)c(CN=Nc2nc(-c3cccs3)cs2)c1 ZINC000033375542 524802198 /nfs/dbraw/zinc/80/21/98/524802198.db2.gz JAUXLDOCEMKUFZ-MFOYZWKCSA-N 0 0 345.449 4.335 10 30 EIEERN CN1C(=O)N(C)[C@H](c2ccccc2Cl)C2=C1CC(C)(C)CC2=O ZINC000001516470 564075237 /nfs/dbraw/zinc/07/52/37/564075237.db2.gz YZZGJQGDHIDBOW-MRXNPFEDSA-N 0 0 332.831 4.022 10 30 EIEERN Cn1c2cccc(C#N)c2nc1NCc1cccc(C(F)(F)F)c1 ZINC000225642669 564082325 /nfs/dbraw/zinc/08/23/25/564082325.db2.gz IPXUXQNBKQRZNW-UHFFFAOYSA-N 0 0 330.313 4.076 10 30 EIEERN C[C@H]1CCc2c(C#N)c(=O)n(Cc3ccco3)c(-c3ccccc3)c2C1 ZINC000170622681 564110367 /nfs/dbraw/zinc/11/03/67/564110367.db2.gz APOYSCONHPQZAE-HNNXBMFYSA-N 0 0 344.414 4.153 10 30 EIEERN O=C(Nc1ccccc1)[C@H]1CCO[C@@H]1c1cnn(-c2ccccc2)c1 ZINC000328607593 564136856 /nfs/dbraw/zinc/13/68/56/564136856.db2.gz WQAZAOMPCPAFOT-RBUKOAKNSA-N 0 0 333.391 4.238 10 30 EIEERN CC(=O)O[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C ZINC000004428530 210192277 /nfs/dbraw/zinc/19/22/77/210192277.db2.gz SDLIPEORADMQOU-PXQJOHHUSA-N 0 0 326.436 4.002 10 30 EIEERN C=C(C)C(=O)NCCc1nc2ccccc2n1CCCCCCC ZINC000102144942 219187243 /nfs/dbraw/zinc/18/72/43/219187243.db2.gz PNJGKQWRNLQPGT-UHFFFAOYSA-N 0 0 327.472 4.242 10 30 EIEERN C=COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000103546828 219313763 /nfs/dbraw/zinc/31/37/63/219313763.db2.gz BSHXXSFAHRWMFQ-UHFFFAOYSA-N 0 0 326.105 4.250 10 30 EIEERN COc1cccc([C@H](C#N)C(=O)c2sccc2Br)c1 ZINC000104301271 219372859 /nfs/dbraw/zinc/37/28/59/219372859.db2.gz FJLVCGJFOHPVGK-NSHDSACASA-N 0 0 336.210 4.009 10 30 EIEERN C[C@H](C#N)NC(=O)c1sc(-c2ccccc2)nc1-c1ccccc1 ZINC000068925340 215345968 /nfs/dbraw/zinc/34/59/68/215345968.db2.gz HMRZLNYFIPFEOY-CYBMUJFWSA-N 0 0 333.416 4.119 10 30 EIEERN Cc1[nH]c2ccc(C(=O)Nc3sc4c(c3C#N)CCC4)cc2c1C ZINC000040564140 213351668 /nfs/dbraw/zinc/35/16/68/213351668.db2.gz DFABDKIRAKVXEP-UHFFFAOYSA-N 0 0 335.432 4.459 10 30 EIEERN CCOC(=O)c1cnc2c(C#N)cccc2c1Nc1ccccc1OC ZINC000040308785 213290866 /nfs/dbraw/zinc/29/08/66/213290866.db2.gz ZCWWKVDFHCNXQO-UHFFFAOYSA-N 0 0 347.374 4.035 10 30 EIEERN Cc1ccc(-n2cnc3c2nc(-c2ccccc2)c(C#N)c3C#N)cc1 ZINC000039140270 213231844 /nfs/dbraw/zinc/23/18/44/213231844.db2.gz MKOQVYYGSFMVOT-UHFFFAOYSA-N 0 0 335.370 4.139 10 30 EIEERN COc1ccc([C@@H](C#N)Nc2cccc(F)c2)cc1Br ZINC000038052214 213198679 /nfs/dbraw/zinc/19/86/79/213198679.db2.gz BLEJHXOHMXEJIQ-CQSZACIVSA-N 0 0 335.176 4.274 10 30 EIEERN N#Cc1ccsc1NC(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1 ZINC000037975114 213178715 /nfs/dbraw/zinc/17/87/15/213178715.db2.gz CVFRVKYBROOQKS-UHFFFAOYSA-N 0 0 342.163 4.087 10 30 EIEERN CCN1C(=O)/C(=C/c2ccc(F)cc2)S/C1=N\c1ccc(O)cc1 ZINC000016904362 211940010 /nfs/dbraw/zinc/94/00/10/211940010.db2.gz ILFZCEJPVPTAGW-JTHVCAJSSA-N 0 0 342.395 4.155 10 30 EIEERN COc1cc(C=[NH+][N-]c2nc3ccccc3o2)ccc1OC(C)C ZINC000005522649 521996093 /nfs/dbraw/zinc/99/60/93/521996093.db2.gz WUJKNXROUREZLW-YBFXNURJSA-N 0 0 325.368 4.070 10 30 EIEERN Cc1cc(C)cc(OCc2ccc(/C=C\C(=O)c3ccnn3C)o2)c1 ZINC000033523222 524452357 /nfs/dbraw/zinc/45/23/57/524452357.db2.gz JIEUQGVJWFLLAC-SREVYHEPSA-N 0 0 336.391 4.105 10 30 EIEERN Cc1ccc(CSc2nncn2/N=C\c2ccccc2Cl)cc1 ZINC000033289715 524651960 /nfs/dbraw/zinc/65/19/60/524651960.db2.gz UEICAJGTVBZITQ-JMIUGGIZSA-N 0 0 342.855 4.414 10 30 EIEERN CN(C(=O)C(F)(F)F)c1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 ZINC000226307017 535957014 /nfs/dbraw/zinc/95/70/14/535957014.db2.gz MIRQAWOPRXZCNG-SECBINFHSA-N 0 0 344.402 4.296 10 30 EIEERN CC1(C)C[C@@]2(C[C@@H]2C(=O)NCc2nccs2)c2ccccc2O1 ZINC000328604420 564136849 /nfs/dbraw/zinc/13/68/49/564136849.db2.gz JQXPLQMHALAAJF-ACJLOTCBSA-N 0 0 328.437 4.119 10 30 EIEERN N#Cc1ccsc1C(=O)N[C@H]1CC2(CCCC2)Oc2ccccc21 ZINC000129575915 1043263550 /nfs/dbraw/zinc/26/35/50/1043263550.db2.gz WTRRPNRELVXLEU-HNNXBMFYSA-N 0 0 338.432 4.186 10 30 EIEERN N#Cc1cc(NC(=O)N2CC=C(c3cccs3)CC2)ccc1F ZINC000118019867 1044591378 /nfs/dbraw/zinc/59/13/78/1044591378.db2.gz DBBNPDMHYQDWRY-UHFFFAOYSA-N 0 0 327.384 4.080 10 30 EIEERN COc1cccc(NC(=S)N/N=C/C(C)=C\c2ccccc2)c1 ZINC000097991818 219065734 /nfs/dbraw/zinc/06/57/34/219065734.db2.gz BCVQEQKOESMIPS-OUIQLKCYSA-N 0 0 325.437 4.071 10 30 EIEERN O=C(Nc1ccc(Cl)cc1)N1CCS/C1=N\Cc1ccccc1 ZINC000100401334 219098508 /nfs/dbraw/zinc/09/85/08/219098508.db2.gz MBVCJULKOWLBAG-ZPHPHTNESA-N 0 0 345.855 4.477 10 30 EIEERN N#Cc1c(Cl)c(C#N)c(Nc2cccc(F)c2)c(C#N)c1Cl ZINC000003607217 210064326 /nfs/dbraw/zinc/06/43/26/210064326.db2.gz ASURHLVWMBKSSP-UHFFFAOYSA-N 0 0 331.137 4.491 10 30 EIEERN Cc1ccc(S(=O)(=O)/N=C\c2ccc(Cl)cc2Cl)cc1 ZINC000103745126 219323276 /nfs/dbraw/zinc/32/32/76/219323276.db2.gz LYNUMIQLHVJXKW-MFOYZWKCSA-N 0 0 328.220 4.110 10 30 EIEERN Cc1c(C(=O)NC(C)C)oc2c1C(=NNc1ccc(F)cc1)CCC2 ZINC000040823841 213390401 /nfs/dbraw/zinc/39/04/01/213390401.db2.gz DGKCAWQOZHHSKH-HZHRSRAPSA-N 0 0 343.402 4.018 10 30 EIEERN N#Cc1nc(-c2ccccc2)oc1N=NCc1c[nH]c2ccccc12 ZINC000040570604 213352029 /nfs/dbraw/zinc/35/20/29/213352029.db2.gz AIDNCBBBMBIKIE-WSDLNYQXSA-N 0 0 327.347 4.141 10 30 EIEERN C=C(C)Cn1c2ccccc2nc1-c1cc(OC)c(OC)c(OC)c1 ZINC000040249934 213284642 /nfs/dbraw/zinc/28/46/42/213284642.db2.gz CZADAWMIACDQRQ-UHFFFAOYSA-N 0 0 338.407 4.305 10 30 EIEERN COC(=O)c1c(/N=C\c2cccc(OC)c2)sc2c1CCCC2 ZINC000000524353 209646601 /nfs/dbraw/zinc/64/66/01/209646601.db2.gz PSGAEBUWCQCQHY-ODLFYWEKSA-N 0 0 329.421 4.173 10 30 EIEERN CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(C)=O ZINC000034800347 212990422 /nfs/dbraw/zinc/99/04/22/212990422.db2.gz DUCVQOXJVCRDDH-SFHVURJKSA-N 0 0 344.492 4.155 10 30 EIEERN COc1cccc(/C=C2\S/C(=N\c3ccccc3Cl)NC2=O)c1 ZINC000033908993 212968452 /nfs/dbraw/zinc/96/84/52/212968452.db2.gz ORLUEHTYNJWNDJ-GDNBJRDFSA-N 0 0 344.823 4.240 10 30 EIEERN C=C1CO[C@@]2(C1)CCCN(C(=O)OC(C)(C)C)[C@H]2c1ccccc1 ZINC000095937357 218452362 /nfs/dbraw/zinc/45/23/62/218452362.db2.gz LUFXFYGQGMZUJD-FXAWDEMLSA-N 0 0 329.440 4.474 10 30 EIEERN N#Cc1c(=O)oc(-c2ccc3ccccc3c2)cc1N1CCCCC1 ZINC000038230084 135662124 /nfs/dbraw/zinc/66/21/24/135662124.db2.gz CAMJSVSQLYWWDN-UHFFFAOYSA-N 0 0 330.387 4.322 10 30 EIEERN C=C(C)CN(C)C(=O)c1cc(-c2cc(C)sc2C)nn1CCC ZINC000034902511 518590081 /nfs/dbraw/zinc/59/00/81/518590081.db2.gz NNBWXLIWHHOSTF-UHFFFAOYSA-N 0 0 331.485 4.287 10 30 EIEERN CC(C)OC(=NC(=O)c1cccc(F)c1)N[C@H](C)c1ccccc1 ZINC000004872690 519742639 /nfs/dbraw/zinc/74/26/39/519742639.db2.gz XVIVUVCVLFLJHU-CQSZACIVSA-N 0 0 328.387 4.098 10 30 EIEERN CCS[C@H](C)CC1CC(=O)C(C(C)=NOC/C=C/Cl)C(=O)C1 ZINC000059172132 563947744 /nfs/dbraw/zinc/94/77/44/563947744.db2.gz YFVJEPZJOFFBPS-XNXFYJSBSA-N 0 0 345.892 4.454 10 30 in-vitro EIEERN C#C[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C ZINC000077292087 564134172 /nfs/dbraw/zinc/13/41/72/564134172.db2.gz SZCORSRXZZKFQZ-LXHROKJGSA-N 0 0 338.447 4.183 10 30 in-vitro EIEERN C[C@@H]1CO[C@@H](c2ccccc2Cl)CN1C(=O)C1(C#N)CCCCC1 ZINC000110517232 1023273646 /nfs/dbraw/zinc/27/36/46/1023273646.db2.gz KVTDDMHOMPWONH-RHSMWYFYSA-N 0 0 346.858 4.102 10 30 EIEERN Fc1ccc(Br)cc1NC1=NC2(CCCC2)CS1 ZINC000053047026 214160936 /nfs/dbraw/zinc/16/09/36/214160936.db2.gz RYLZAQLOFORTDT-UHFFFAOYSA-N 0 0 329.238 4.225 10 30 EIEERN Cc1n[nH]c(=S)n1N=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000097991835 219065866 /nfs/dbraw/zinc/06/58/66/219065866.db2.gz RZLSBKGHWBBXGT-GRSHGNNSSA-N 0 0 346.500 4.432 10 30 EIEERN C=CCN1c2cc(OC)ccc2N=C(c2ccc(Cl)cc2)CC1=O ZINC000100898395 219111085 /nfs/dbraw/zinc/11/10/85/219111085.db2.gz AFNMGUFYHAFAAJ-UHFFFAOYSA-N 0 0 340.810 4.392 10 30 EIEERN F[C@H](C(F)(F)F)C(F)(F)COC(F)(F)[C@H](F)C(F)(F)F ZINC000103537922 219313165 /nfs/dbraw/zinc/31/31/65/219313165.db2.gz GQQWJNYJEIXIED-STHAYSLISA-N 0 0 332.084 4.032 10 30 EIEERN C=CCn1nc(Cc2ccc(Cl)cc2Cl)c2ccccc2c1=O ZINC000040556589 213350990 /nfs/dbraw/zinc/35/09/90/213350990.db2.gz UDLPPDCGXJIASZ-UHFFFAOYSA-N 0 0 345.229 4.480 10 30 EIEERN COc1ccc(Br)cc1[C@@H](C#N)NC1CCCCCC1 ZINC000037970308 213177912 /nfs/dbraw/zinc/17/79/12/213177912.db2.gz WURNRJIRRJZCHY-OAHLLOKOSA-N 0 0 337.261 4.335 10 30 EIEERN C=CCCCCCCCCCCC[C@H](C[C@@H](O)CO)OC(C)=O ZINC000015270203 211811168 /nfs/dbraw/zinc/81/11/68/211811168.db2.gz MFLWBVVCOWPUBA-RTBURBONSA-N 0 0 328.493 4.139 10 30 endogenous,in-man EIEERN COC(=O)c1ccc2c(c1)c(C(C)(C)C#N)cn2C(=O)OC(C)(C)C ZINC000095936810 218451561 /nfs/dbraw/zinc/45/15/61/218451561.db2.gz QDXNSJQXDJKHKO-UHFFFAOYSA-N 0 0 342.395 4.012 10 30 EIEERN C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NO)CC[C@@H]4[C@H]3CC[C@@]21CC ZINC000410428674 430677836 /nfs/dbraw/zinc/67/78/36/430677836.db2.gz ISHXLNHNDMZNMC-XUDSTZEESA-N 0 0 327.468 4.144 10 30 fda EIEERN CCOC(=O)c1sc(N=NCc2ccc(C(C)(C)C)cc2)nc1C ZINC000033378369 521610993 /nfs/dbraw/zinc/61/09/93/521610993.db2.gz NOLUINXOXCSLEK-ODLFYWEKSA-N 0 0 345.468 4.372 10 30 EIEERN Cc1ccc(CN2CCN(/N=C/C=C\c3ccccc3)CC2)c(C)c1 ZINC000033749447 524454099 /nfs/dbraw/zinc/45/40/99/524454099.db2.gz QGVJEJVKSHEMCS-GSDRVJGFSA-N 0 0 333.479 4.120 10 30 EIEERN Clc1ccccc1/C=N\n1cnnc1SCc1ccccc1 ZINC000033289697 526987902 /nfs/dbraw/zinc/98/79/02/526987902.db2.gz GAZKXJYWVFGNEY-GRSHGNNSSA-N 0 0 328.828 4.106 10 30 EIEERN Cc1cc2c(cc1C)[C@@]1(C[C@H]1C(=O)N[C@@H](C)c1ccccn1)CCO2 ZINC000328602721 564136827 /nfs/dbraw/zinc/13/68/27/564136827.db2.gz CLLSANPUCDJYTN-WJPUGNRLSA-N 0 0 336.435 4.456 10 30 EIEERN C=C(C)CC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OCc1ccccc1 ZINC000685959523 564177092 /nfs/dbraw/zinc/17/70/92/564177092.db2.gz ZDESBFCJBDXJJH-QAPCUYQASA-N 0 0 347.455 4.020 10 30 EIEERN N#Cc1ccc(C(F)(F)F)c(NC[C@H]2CC(=O)Nc3ccccc32)c1 ZINC000128034364 1026898638 /nfs/dbraw/zinc/89/86/38/1026898638.db2.gz WXZKYWMQDGWQOE-GFCCVEGCSA-N 0 0 345.324 4.115 10 30 EIEERN Fc1cc(F)c(NC2=NC3(CCCC3)CS2)c(Br)c1 ZINC000053046537 214161369 /nfs/dbraw/zinc/16/13/69/214161369.db2.gz RKWAYBSGAXNYNT-UHFFFAOYSA-N 0 0 347.228 4.364 10 30 EIEERN CC(C)c1ccc(C=NN2C(=S)N=NC2c2cccs2)cc1 ZINC000101484292 219129017 /nfs/dbraw/zinc/12/90/17/219129017.db2.gz FOMYEKIBHRTJSD-YVLHZVERSA-N 0 0 328.466 4.301 10 30 EIEERN Cc1ccc(SCc2cc(=O)n3c4ccccc4[nH]c3c2C#N)cc1 ZINC000003318623 210005272 /nfs/dbraw/zinc/00/52/72/210005272.db2.gz BABWVEQLQJPLFQ-UHFFFAOYSA-N 0 0 345.427 4.253 10 30 EIEERN Cc1ccc(C#N)c(Nc2ccccc2I)c1 ZINC000104006878 219338440 /nfs/dbraw/zinc/33/84/40/219338440.db2.gz AGAKDWZFQKTHFA-UHFFFAOYSA-N 0 0 334.160 4.215 10 30 EIEERN CC(C)Cn1c2ccccc2c2nnc(N=NCc3ccccc3)nc21 ZINC000040827487 213392140 /nfs/dbraw/zinc/39/21/40/213392140.db2.gz YVYIPTGFKZOEGB-CIAFOILYSA-N 0 0 344.422 4.082 10 30 EIEERN CC(C)n1c2ccccc2c2nnc(N=NCc3ccccc3)nc21 ZINC000040827483 213390899 /nfs/dbraw/zinc/39/08/99/213390899.db2.gz VKSJFAZSTKJPOX-UDWIEESQSA-N 0 0 330.395 4.006 10 30 EIEERN CCOC(=O)c1cnc2c(C#N)cccc2c1Nc1ccc(C)cc1 ZINC000040308781 213291386 /nfs/dbraw/zinc/29/13/86/213291386.db2.gz RZHLEQZOEYHYNW-UHFFFAOYSA-N 0 0 331.375 4.335 10 30 EIEERN N#Cc1ccc(Cl)cc1NC(=O)c1cnc(Cl)c(Cl)c1 ZINC000037974657 213178501 /nfs/dbraw/zinc/17/85/01/213178501.db2.gz BSAZCEBTMRRZRQ-UHFFFAOYSA-N 0 0 326.570 4.166 10 30 EIEERN N#Cc1ccc(Cl)cc1NC(=O)c1nc(Cl)ccc1Cl ZINC000037974658 213178420 /nfs/dbraw/zinc/17/84/20/213178420.db2.gz YKQDPAZLSMJTBX-UHFFFAOYSA-N 0 0 326.570 4.166 10 30 EIEERN C[C@H](Nc1ccccc1I)c1ccc(C#N)cc1 ZINC000020480106 212135451 /nfs/dbraw/zinc/13/54/51/212135451.db2.gz DCLMUJLQOHWOGU-NSHDSACASA-N 0 0 348.187 4.336 10 30 EIEERN CCC(C)N=Nc1nc2cc(C)c(NC(=O)C(C)C)c(C)c2s1 ZINC000078397686 217047687 /nfs/dbraw/zinc/04/76/87/217047687.db2.gz REFFGDLIFKNARC-RGVLZGJSSA-N 0 0 332.473 4.127 10 30 EIEERN Cc1ccc(NN=C2c3ccccc3N(Cc3ccccc3)C2=O)cc1 ZINC000005339668 210443423 /nfs/dbraw/zinc/44/34/23/210443423.db2.gz NCFVBPWUAPDRCB-FLFQWRMESA-N 0 0 341.414 4.358 10 30 EIEERN CO/C=C1\C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]32)CC1=O ZINC000118913986 221203503 /nfs/dbraw/zinc/20/35/03/221203503.db2.gz FFQATBWNYDFCPD-XPDMNYECSA-N 0 0 332.484 4.099 10 30 EIEERN C=CCC(C)(C)C(=O)N1CCC(n2cnc3ccc(C)cc32)CC1 ZINC000034915371 563484291 /nfs/dbraw/zinc/48/42/91/563484291.db2.gz JGFOZZRJEYYCEJ-UHFFFAOYSA-N 0 0 325.456 4.111 10 30 EIEERN CC1=NOC(=O)/C1=C\c1ccc(-c2ccc(Br)cc2)o1 ZINC000013572498 563930377 /nfs/dbraw/zinc/93/03/77/563930377.db2.gz LAVKTTKOAKQAKN-JYRVWZFOSA-N 0 0 332.153 4.025 10 30 EIEERN CCCCCCCNS(=O)(=O)c1ccc2c3c(cccc31)CC2 ZINC000226862016 563996154 /nfs/dbraw/zinc/99/61/54/563996154.db2.gz IOBAWGIZTRRZAT-UHFFFAOYSA-N 0 0 331.481 4.187 10 30 EIEERN O=C1C(=O)N(c2ccccc2)[C@H](c2ccccc2)/C1=C\c1ccccc1 ZINC000032104998 564130128 /nfs/dbraw/zinc/13/01/28/564130128.db2.gz LESYVTYIDPLTLV-ICFXLVBESA-N 0 0 339.394 4.427 10 30 EIEERN C[C@@H]1c2ccccc2O[C@@H]1C(=O)Nc1ccccc1SCCC#N ZINC000117658129 1031174251 /nfs/dbraw/zinc/17/42/51/1031174251.db2.gz RJPZFOKFNPKWMW-ACJLOTCBSA-N 0 0 338.432 4.196 10 30 EIEERN N#Cc1ccc(NC(=O)N2CCC[C@@H](c3nccs3)C2)cc1Cl ZINC000114805842 1043762047 /nfs/dbraw/zinc/76/20/47/1043762047.db2.gz YTZQPCXPHFQSPR-GFCCVEGCSA-N 0 0 346.843 4.080 10 30 EIEERN Cc1c(/N=C\c2cc(Br)ccc2O)cccc1[N+](=O)[O-] ZINC000100104712 219091628 /nfs/dbraw/zinc/09/16/28/219091628.db2.gz VRZLOCZDOZDWJY-PXNMLYILSA-N 0 0 335.157 4.122 10 30 EIEERN C=CCNc1ncnc(Nc2ccc(Cl)c(C(F)(F)F)c2)c1N ZINC000040709099 213373405 /nfs/dbraw/zinc/37/34/05/213373405.db2.gz KDVDKGHBYCWJKG-UHFFFAOYSA-N 0 0 343.740 4.073 10 30 EIEERN C=CCNc1ncnc(Nc2ccc(CCCC)cc2)c1[N+](=O)[O-] ZINC000040581041 213354352 /nfs/dbraw/zinc/35/43/52/213354352.db2.gz UULVIAXWRJADSX-UHFFFAOYSA-N 0 0 327.388 4.069 10 30 EIEERN C=C(C)C(=O)NCCCCCc1nc2ccccc2n1CCC(C)C ZINC000040219735 213282033 /nfs/dbraw/zinc/28/20/33/213282033.db2.gz PGHGRBAPGFBCQH-UHFFFAOYSA-N 0 0 341.499 4.488 10 30 EIEERN C=C(C)Cn1c(CCCCCNC(=O)CCC)nc2ccccc21 ZINC000040211228 213281362 /nfs/dbraw/zinc/28/13/62/213281362.db2.gz SELORMKPGDJFNM-UHFFFAOYSA-N 0 0 327.472 4.242 10 30 EIEERN C=C(C)C(=O)NCCc1nc2ccccc2n1CCC1CCCCC1 ZINC000035144409 213010362 /nfs/dbraw/zinc/01/03/62/213010362.db2.gz CKUMJNKQPAPEEK-UHFFFAOYSA-N 0 0 339.483 4.242 10 30 EIEERN CCc1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2OC)cc1 ZINC000027517811 212560913 /nfs/dbraw/zinc/56/09/13/212560913.db2.gz GJCBDPUJJKKIOK-ZRDIBKRKSA-N 0 0 326.392 4.171 10 30 EIEERN COc1cc2ccccc2cc1C(=O)n1cc(C#N)c2ccccc21 ZINC000226361526 242102244 /nfs/dbraw/zinc/10/22/44/242102244.db2.gz CUHKQRGMFVSIBL-UHFFFAOYSA-N 0 0 326.355 4.363 10 30 EIEERN CCC(C)N=Nc1nc2cc(NC(=O)c3ccco3)ccc2s1 ZINC000078397599 217047501 /nfs/dbraw/zinc/04/75/01/217047501.db2.gz VFUICTFTRJUHCE-VXLYETTFSA-N 0 0 328.397 4.339 10 30 EIEERN C=C(C)[C@H]1CCC(C)=C(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1 ZINC000012403686 211368738 /nfs/dbraw/zinc/36/87/38/211368738.db2.gz ZACXARIVELKBSR-ZNZSVTJWSA-N 0 0 330.344 4.203 10 30 EIEERN Cc1cc(O)cc2c1C(=O)/C(=C/c1c(F)c(F)c(F)c(F)c1F)O2 ZINC000094993332 218272109 /nfs/dbraw/zinc/27/21/09/218272109.db2.gz AYXOJWYMFSOHJR-WTKPLQERSA-N 0 0 342.219 4.012 10 30 EIEERN CCC(=O)Oc1ccc2c(c1)O/C(=C\c1cccc(Cl)c1)C2=O ZINC000005824671 210543355 /nfs/dbraw/zinc/54/33/55/210543355.db2.gz GLEIANQNFUUGOL-SXGWCWSVSA-N 0 0 328.751 4.272 10 30 EIEERN CC(=NNc1cccc([N+](=O)[O-])c1)c1ccc(Br)s1 ZINC000004924669 210325302 /nfs/dbraw/zinc/32/53/02/210325302.db2.gz LPOWWOSXMBLMGX-RIYZIHGNSA-N 0 0 340.202 4.255 10 30 EIEERN CCN(CC)c1ccc(/C=N\NC(=S)Nc2ccc(C)cc2)cc1 ZINC000033319390 520885232 /nfs/dbraw/zinc/88/52/32/520885232.db2.gz IMEZMUGQBLFGLK-ZHZULCJRSA-N 0 0 340.496 4.162 10 30 EIEERN O=C(C=Cc1cccs1)C[C@@](O)(c1ccccc1)C(F)(F)F ZINC000000228437 527640167 /nfs/dbraw/zinc/64/01/67/527640167.db2.gz WANRNSKSNHIDKE-XVJNWHFHSA-N 0 0 326.339 4.171 10 30 EIEERN C=C(C)CC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)OCc1ccccc1 ZINC000685959524 564177102 /nfs/dbraw/zinc/17/71/02/564177102.db2.gz ZDESBFCJBDXJJH-YJBOKZPZSA-N 0 0 347.455 4.020 10 30 EIEERN C=C(C(=O)CN(Cc1ccccc1)C(=O)OC(C)(C)C)C(F)(F)F ZINC000685960564 564177116 /nfs/dbraw/zinc/17/71/16/564177116.db2.gz RWSICBHKWOEYRR-UHFFFAOYSA-N 0 0 343.345 4.111 10 30 EIEERN C=CCOc1cccc(NC(=O)N2CCC[C@H](c3nccs3)C2)c1 ZINC000114811931 1029622426 /nfs/dbraw/zinc/62/24/26/1029622426.db2.gz VBSMQAHZQDEULX-AWEZNQCLSA-N 0 0 343.452 4.119 10 30 EIEERN Cc1ccc(C#N)c(Nc2cccc(I)c2)c1 ZINC000104006871 219338447 /nfs/dbraw/zinc/33/84/47/219338447.db2.gz BIXQRCZTVXQKRY-UHFFFAOYSA-N 0 0 334.160 4.215 10 30 EIEERN C=CCNc1ncnc(Nc2ccc(Cl)cc2Cl)c1[N+](=O)[O-] ZINC000040598792 213356708 /nfs/dbraw/zinc/35/67/08/213356708.db2.gz SKIJYTLKQRPXNI-UHFFFAOYSA-N 0 0 340.170 4.033 10 30 EIEERN CCCCN1C(=O)C(O)=C(C(=O)CC(C)C)[C@@H]1c1ccc(Cl)cc1 ZINC000040357997 213293967 /nfs/dbraw/zinc/29/39/67/213293967.db2.gz BUWWWBPGWRUQJC-KRWDZBQOSA-N 0 0 349.858 4.451 10 30 EIEERN C=C(C)n1c2cc(C)c(C)cc2n(CCOc2cccc(C)c2)c1=O ZINC000040311358 213291356 /nfs/dbraw/zinc/29/13/56/213291356.db2.gz ZJYBIGDBJOGZBN-UHFFFAOYSA-N 0 0 336.435 4.298 10 30 EIEERN C=C(C)Cn1c(CCCNC(=O)C(CC)CC)nc2ccccc21 ZINC000040204268 213281292 /nfs/dbraw/zinc/28/12/92/213281292.db2.gz BIGSRIKUALRKID-UHFFFAOYSA-N 0 0 327.472 4.097 10 30 EIEERN COc1ccc([C@@H](C#N)Nc2ccc(C)cc2)cc1Br ZINC000038052203 213197946 /nfs/dbraw/zinc/19/79/46/213197946.db2.gz JLBOOTJSDUJBRM-OAHLLOKOSA-N 0 0 331.213 4.443 10 30 EIEERN N#Cc1ccc(Nc2c(F)cc(F)cc2Br)c(F)c1 ZINC000036886690 213124518 /nfs/dbraw/zinc/12/45/18/213124518.db2.gz XHJRTWFUYBDUQL-UHFFFAOYSA-N 0 0 327.103 4.482 10 30 EIEERN COc1ccc(-c2csc(NC(=O)c3ccc(C#N)cc3)n2)cc1C ZINC000000191250 209474384 /nfs/dbraw/zinc/47/43/84/209474384.db2.gz SNFNWWNAEXZDEI-UHFFFAOYSA-N 0 0 349.415 4.251 10 30 EIEERN N#Cc1cn(C(=O)Cc2ccc(Br)cc2)c2ccccc12 ZINC000226361404 242100915 /nfs/dbraw/zinc/10/09/15/242100915.db2.gz DASIXVUQMXYGNE-UHFFFAOYSA-N 0 0 339.192 4.158 10 30 EIEERN C/C(=N\O)c1cccc(OCc2ccc(Br)s2)c1 ZINC000019809354 212070966 /nfs/dbraw/zinc/07/09/66/212070966.db2.gz CLBQVWRNOZKYFF-OQLLNIDSSA-N 0 0 326.215 4.288 10 30 EIEERN C=CCc1ccccc1OCCCCn1c2ccccc2nc1CO ZINC000040224797 213282874 /nfs/dbraw/zinc/28/28/74/213282874.db2.gz NCKASJVIHQDOBV-UHFFFAOYSA-N 0 0 336.435 4.116 10 30 EIEERN CCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CC(C)C ZINC000043552849 213587658 /nfs/dbraw/zinc/58/76/58/213587658.db2.gz XPTMEFYBSQCCRJ-RBUKOAKNSA-N 0 0 343.552 4.182 10 30 EIEERN CC(C)(C)[C@@H]1CC/C(=N\OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](C#N)C1 ZINC000080325362 217297280 /nfs/dbraw/zinc/29/72/80/217297280.db2.gz UMNUGGQOIYNLFJ-ZNLOWLRUSA-N 0 0 343.383 4.094 10 30 EIEERN CCCCOc1ccc(/C=N/N=c2\sc3ccccc3n2C)cc1 ZINC000012616145 211424674 /nfs/dbraw/zinc/42/46/74/211424674.db2.gz UZNGWCQFKVSFKR-WQNZTSTFSA-N 0 0 339.464 4.354 10 30 EIEERN CCOc1ccc2c(c1)O/C(=C\c1cccc(Br)c1)C2=O ZINC000005900665 210556356 /nfs/dbraw/zinc/55/63/56/210556356.db2.gz LPDSVRAPXNEALY-SXGWCWSVSA-N 0 0 345.192 4.464 10 30 EIEERN COc1ccc(/C=N/N(Cc2ccccc2)c2ccccc2)cc1O ZINC000004921547 523438495 /nfs/dbraw/zinc/43/84/95/523438495.db2.gz RGYUPWNJJSKIQV-PXLXIMEGSA-N 0 0 332.403 4.442 10 30 EIEERN Cc1ccc(CSc2nncn2/N=C\c2ccc(Cl)cc2)cc1 ZINC000033289712 524651643 /nfs/dbraw/zinc/65/16/43/524651643.db2.gz VJSMOEVZCLQEAZ-JMIUGGIZSA-N 0 0 342.855 4.414 10 30 EIEERN Cc1ccc(/N=C/c2ccc(OC(=O)C(C)C)cc2)cc1[N+](=O)[O-] ZINC000000220149 563988792 /nfs/dbraw/zinc/98/87/92/563988792.db2.gz CQYLUMVOXSMAPH-YBFXNURJSA-N 0 0 326.352 4.215 10 30 EIEERN CCCOC(=O)c1ccc(/N=C/c2ccc(O)c(OCC)c2)cc1 ZINC000100182457 219094365 /nfs/dbraw/zinc/09/43/65/219094365.db2.gz WAZQFTKICRGTIU-DEDYPNTBSA-N 0 0 327.380 4.108 10 30 EIEERN NC(=O)c1ccc(/N=C\c2ccc(OCc3ccccc3)cc2)cc1 ZINC000100448837 219099987 /nfs/dbraw/zinc/09/99/87/219099987.db2.gz NYPSKVBOTLOMNX-UCQKPKSFSA-N 0 0 330.387 4.115 10 30 EIEERN COc1cc(C(=O)C=CNc2ccc(Cl)cc2)cc(OC)c1OC ZINC000103015787 219248470 /nfs/dbraw/zinc/24/84/70/219248470.db2.gz LBXGCVDBHJJYNJ-HJWRWDBZSA-N 0 0 347.798 4.174 10 30 EIEERN C=C(C)COc1ccc2c(c1)O/C(=C\c1cccc([N+](=O)[O-])c1)C2=O ZINC000038320901 213207851 /nfs/dbraw/zinc/20/78/51/213207851.db2.gz RUROSEGFRUTUGW-NVMNQCDNSA-N 0 0 337.331 4.166 10 30 EIEERN O=[N+]([O-])c1ccc(N=NC2=C(C3CCCC3)CCC2)c([N+](=O)[O-])c1 ZINC000031716989 212744471 /nfs/dbraw/zinc/74/44/71/212744471.db2.gz YGWRVUUUCUHZGP-VKAVYKQESA-N 0 0 330.344 4.325 10 30 EIEERN N#CCCN(C(=O)c1cccc(Br)c1)c1ccccc1 ZINC000019471130 212031329 /nfs/dbraw/zinc/03/13/29/212031329.db2.gz HOWKGLZBJKAINB-UHFFFAOYSA-N 0 0 329.197 4.010 10 30 EIEERN N#CCCN(C(=O)c1cc(F)ccc1Br)c1ccccc1 ZINC000019438349 212027938 /nfs/dbraw/zinc/02/79/38/212027938.db2.gz VVRMOAOPWTXCQX-UHFFFAOYSA-N 0 0 347.187 4.149 10 30 EIEERN CC(=O)[C@]12O[C@@]1(C)C[C@H]1[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000118919423 221204332 /nfs/dbraw/zinc/20/43/32/221204332.db2.gz CBOGURZXXNBKGU-PFNZFSBPSA-N 0 0 346.511 4.117 10 30 EIEERN C/C(=C\[C@H]1CC(C)=CC(=O)O1)CCC[C@H](C)C1=CC(=O)C(C)(C)O1 ZINC000015193875 518437713 /nfs/dbraw/zinc/43/77/13/518437713.db2.gz AVYLUTSPDMUJIF-KYDQQWHWSA-N 0 0 332.440 4.263 10 30 biogenic EIEERN Cc1ccc(/C=C/C(=O)c2ccc(I)cc2)cc1 ZINC000005362905 563528397 /nfs/dbraw/zinc/52/83/97/563528397.db2.gz YQDAEBZSJIWIQK-IZZDOVSWSA-N 0 0 348.183 4.496 10 30 EIEERN C#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)CC4=C(CC=C(OC)C4)[C@H]3CC[C@@]21C ZINC000077286622 564064461 /nfs/dbraw/zinc/06/44/61/564064461.db2.gz ONIHVXGVUPKWSJ-PWDNGAOSSA-N 0 0 326.480 4.454 10 30 in-vitro EIEERN CC(C)(C)C#CCC(=O)CN(Cc1ccccc1)C(=O)OC(C)(C)C ZINC000685960522 564177119 /nfs/dbraw/zinc/17/71/19/564177119.db2.gz OUEXWAJYGCEJLV-UHFFFAOYSA-N 0 0 343.467 4.432 10 30 EIEERN Cc1cc([N+](=O)[O-])ccc1/N=C\c1cc(Br)ccc1O ZINC000100103554 219091570 /nfs/dbraw/zinc/09/15/70/219091570.db2.gz DFRQKHVTDLUODS-PXNMLYILSA-N 0 0 335.157 4.122 10 30 EIEERN Cc1ccc(/N=C2\c3ccccc3N(CN3CCCCC3)C2=O)c(C)c1 ZINC000103856835 219327312 /nfs/dbraw/zinc/32/73/12/219327312.db2.gz KGBMTCWYVLHSAL-XTQSDGFTSA-N 0 0 347.462 4.214 10 30 EIEERN N#Cc1cc2c(nc1Sc1ccc(Br)cc1)CCC2 ZINC000104181789 219356060 /nfs/dbraw/zinc/35/60/60/219356060.db2.gz RTJGUFDKFUEOAX-UHFFFAOYSA-N 0 0 331.238 4.356 10 30 EIEERN C=CCNc1ncnc(Nc2ccc(Cl)c(Cl)c2)c1[N+](=O)[O-] ZINC000040591238 213355424 /nfs/dbraw/zinc/35/54/24/213355424.db2.gz MKGVLNOYSIHSFX-UHFFFAOYSA-N 0 0 340.170 4.033 10 30 EIEERN C=CCOC(=O)/C=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000226257149 242093461 /nfs/dbraw/zinc/09/34/61/242093461.db2.gz QOWFBNBGPDATAO-VMPITWQZSA-N 0 0 333.727 4.251 10 30 EIEERN CCOc1ccc(-c2csc(N=NCc3cccc(C)c3)n2)cc1 ZINC000033428895 520810860 /nfs/dbraw/zinc/81/08/60/520810860.db2.gz QCUMLKGOJXNWSU-NDENLUEZSA-N 0 0 337.448 4.385 10 30 EIEERN COc1ccc(/C=N/O)cc1OCc1ccc(Cl)c(Cl)c1 ZINC000011828799 523449753 /nfs/dbraw/zinc/44/97/53/523449753.db2.gz POLNYODUYOOBCY-QGMBQPNBSA-N 0 0 326.179 4.389 10 30 EIEERN COc1ccc(C(C)=O)cc1CO/N=C/c1ccccc1OC(F)F ZINC000003330800 523792202 /nfs/dbraw/zinc/79/22/02/523792202.db2.gz IDKIMYFKRKBLRG-UFFVCSGVSA-N 0 0 349.333 4.050 10 30 EIEERN Cc1ccsc1/C=N\n1cnnc1SCc1ccc(Cl)cc1 ZINC000001917948 525816621 /nfs/dbraw/zinc/81/66/21/525816621.db2.gz OPGFLTVAGIGEDQ-LSCVHKIXSA-N 0 0 348.884 4.476 10 30 EIEERN O=C(ON=Cc1ccc(F)c(Cl)c1)c1cc(Cl)cnc1Cl ZINC000255004235 526432292 /nfs/dbraw/zinc/43/22/92/526432292.db2.gz VCLJYMBELJFQML-UHFFFAOYSA-N 0 0 347.560 4.372 10 30 EIEERN Clc1cccc(/C=N\n2cnnc2SCc2ccccc2)c1 ZINC000033289695 526974132 /nfs/dbraw/zinc/97/41/32/526974132.db2.gz LVKFYEHRPZYMFQ-GRSHGNNSSA-N 0 0 328.828 4.106 10 30 EIEERN CCS[C@@H](C)CC1CC(=O)C(C(C)=NOC/C=C/Cl)C(=O)C1 ZINC000059172131 563947756 /nfs/dbraw/zinc/94/77/56/563947756.db2.gz YFVJEPZJOFFBPS-OVLKIZBCSA-N 0 0 345.892 4.454 10 30 in-vitro EIEERN C/C(=N/N)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000032105530 564129154 /nfs/dbraw/zinc/12/91/54/564129154.db2.gz LQOFLKGYBOYGQI-UBQZEYOESA-N 0 0 330.516 4.261 10 30 EIEERN CCOC(=O)c1ccc(/N=C\c2ccc(Br)cc2)cc1 ZINC000100199544 219094327 /nfs/dbraw/zinc/09/43/27/219094327.db2.gz GHJZIZKKDBCAKV-WQRHYEAKSA-N 0 0 332.197 4.376 10 30 EIEERN C/N=C1\S/C(=C/c2ccc(-c3cccc(Cl)c3C)o2)C(=O)N1C ZINC000100272052 219096284 /nfs/dbraw/zinc/09/62/84/219096284.db2.gz HHOVNVLEOMQKNV-NGOKJDCPSA-N 0 0 346.839 4.440 10 30 EIEERN C=C(C)[C@@H]1CCC(C)=C(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1 ZINC000100480845 219100750 /nfs/dbraw/zinc/10/07/50/219100750.db2.gz ZACXARIVELKBSR-JIUKNFRESA-N 0 0 330.344 4.203 10 30 EIEERN CCCCCCCn1c(CCCNC(=O)C2CC2)nc2ccccc21 ZINC000102147158 219187134 /nfs/dbraw/zinc/18/71/34/219187134.db2.gz YGIDWIUGKBXXOC-UHFFFAOYSA-N 0 0 341.499 4.466 10 30 EIEERN CCCCCCCn1c(CCNC(=O)CCC)nc2ccccc21 ZINC000102136034 219187371 /nfs/dbraw/zinc/18/73/71/219187371.db2.gz WHXYXHXQBJASNJ-UHFFFAOYSA-N 0 0 329.488 4.466 10 30 EIEERN C=CC(=O)NCCc1nc2ccccc2n1CCCCCCCC ZINC000102144703 219187493 /nfs/dbraw/zinc/18/74/93/219187493.db2.gz MMZCAYUXCGDOLF-UHFFFAOYSA-N 0 0 327.472 4.242 10 30 EIEERN C=C(C)n1c2cc(C)c(C)cc2n(CCCOc2ccccc2)c1=O ZINC000040311380 213290954 /nfs/dbraw/zinc/29/09/54/213290954.db2.gz SYJCFDNAXOZINZ-UHFFFAOYSA-N 0 0 336.435 4.380 10 30 EIEERN C=C(C)Cn1c(CNC(=O)c2ccccc2Cl)nc2ccccc21 ZINC000040277180 213286838 /nfs/dbraw/zinc/28/68/38/213286838.db2.gz VBIGSPPQIZZMMT-UHFFFAOYSA-N 0 0 339.826 4.196 10 30 EIEERN COc1ccc([C@@H](C#N)Nc2ccccc2F)cc1Br ZINC000038052230 213198364 /nfs/dbraw/zinc/19/83/64/213198364.db2.gz ISBYTMARVOVYKV-CQSZACIVSA-N 0 0 335.176 4.274 10 30 EIEERN N#Cc1ccccc1COc1c(N)cc(Cl)cc1Br ZINC000037288457 213139130 /nfs/dbraw/zinc/13/91/30/213139130.db2.gz COPVEBHJYBFCLG-UHFFFAOYSA-N 0 0 337.604 4.135 10 30 EIEERN C=CCOC(=O)/C=C/c1ccc(-c2ccc(Br)cc2)o1 ZINC000226256275 242092111 /nfs/dbraw/zinc/09/21/11/242092111.db2.gz XKJCAAJILYKXRH-CSKARUKUSA-N 0 0 333.181 4.452 10 30 EIEERN C=CCOc1cccc(NC(=O)[C@H](C)Oc2c(C)cccc2C)c1 ZINC000014783781 211762831 /nfs/dbraw/zinc/76/28/31/211762831.db2.gz ZVBYQLACGFKYEB-INIZCTEOSA-N 0 0 325.408 4.274 10 30 EIEERN C/C(=C\[C@H]1CC(C)=CC(=O)O1)CCC[C@@H](C)C1=CC(=O)C(C)(C)O1 ZINC000015193877 518436983 /nfs/dbraw/zinc/43/69/83/518436983.db2.gz AVYLUTSPDMUJIF-MIAKERSBSA-N 0 0 332.440 4.263 10 30 biogenic EIEERN C=CCCCCCCCCCCC[C@H](O)C[C@H](CO)OC(C)=O ZINC000015270190 518700956 /nfs/dbraw/zinc/70/09/56/518700956.db2.gz LUIGTZGBXWZJAX-RBUKOAKNSA-N 0 0 328.493 4.139 10 30 endogenous,in-man EIEERN COc1ccc(/C=C\C(=O)C2CC2)cc1Cn1nc(C)c(Cl)c1C ZINC000004468669 523429731 /nfs/dbraw/zinc/42/97/31/523429731.db2.gz ZOCOBAYQLRWSFK-YWEYNIOJSA-N 0 0 344.842 4.203 10 30 EIEERN COc1ccccc1CN=Nc1nc(-c2ccc(C)cc2C)cs1 ZINC000033930878 524326782 /nfs/dbraw/zinc/32/67/82/524326782.db2.gz DLRZBYBLWKIZQC-JAIQZWGSSA-N 0 0 337.448 4.303 10 30 EIEERN O=C1C(=O)N(c2ccccc2)[C@@H](c2ccccc2)/C1=C\c1ccccc1 ZINC000032104995 564130116 /nfs/dbraw/zinc/13/01/16/564130116.db2.gz LESYVTYIDPLTLV-UZLGTAQGSA-N 0 0 339.394 4.427 10 30 EIEERN N#Cc1ccsc1C(=O)N[C@@H]1CC2(CCCC2)Oc2ccccc21 ZINC000129575706 1043262457 /nfs/dbraw/zinc/26/24/57/1043262457.db2.gz WTRRPNRELVXLEU-OAHLLOKOSA-N 0 0 338.432 4.186 10 30 EIEERN N#CCSc1cccc(C(=O)N2CC=C(c3ccccc3)CC2)c1 ZINC000079384158 1046213853 /nfs/dbraw/zinc/21/38/53/1046213853.db2.gz UGSKQYPRSOUIPD-UHFFFAOYSA-N 0 0 334.444 4.232 10 30 EIEERN C=CCCO[C@H](C)C(=O)N1CCCC[C@H]1c1nc2ccccc2s1 ZINC000069331379 1050068691 /nfs/dbraw/zinc/06/86/91/1050068691.db2.gz MNFLKHUYWSLCKB-ZBFHGGJFSA-N 0 0 344.480 4.331 10 30 EIEERN CCc1ccc(CN=Nc2nnc3c4ccccc4n(CC)c3n2)cc1 ZINC000004737318 210263887 /nfs/dbraw/zinc/26/38/87/210263887.db2.gz ZVJIUEPYULQZFE-FYJGNVAPSA-N 0 0 344.422 4.008 10 30 EIEERN Fc1cc(Br)ccc1NC1=NC2(CCCC2)CS1 ZINC000053045582 214161464 /nfs/dbraw/zinc/16/14/64/214161464.db2.gz KIJHZKLSNAKTAQ-UHFFFAOYSA-N 0 0 329.238 4.225 10 30 EIEERN N#C[C@H]1CCCCC[C@H]1Nc1ccccc1I ZINC000054824721 214257324 /nfs/dbraw/zinc/25/73/24/214257324.db2.gz HBWWMWHVOOZVFR-DGCLKSJQSA-N 0 0 340.208 4.176 10 30 EIEERN N#CC[C@@H](Nc1cccc(I)c1)c1ccccc1 ZINC000055016200 214264020 /nfs/dbraw/zinc/26/40/20/214264020.db2.gz PITUCYHAAUNBHB-OAHLLOKOSA-N 0 0 348.187 4.358 10 30 EIEERN S=C1N=NC(c2ccccc2)N1N=Cc1c(Cl)cccc1Cl ZINC000004680025 210246273 /nfs/dbraw/zinc/24/62/73/210246273.db2.gz DQUBJMKHLZVONH-NVMNQCDNSA-N 0 0 349.246 4.423 10 30 EIEERN Clc1ccc(CN=Nc2nncc(-c3ccccc3)n2)c(Cl)c1 ZINC000004534897 210215078 /nfs/dbraw/zinc/21/50/78/210215078.db2.gz OUNDDMRQOJZTPA-DJKKODMXSA-N 0 0 344.205 4.291 10 30 EIEERN C=CCN1c2cc(OC)ccc2N=C(c2ccccc2Cl)CC1=O ZINC000100898396 219110684 /nfs/dbraw/zinc/11/06/84/219110684.db2.gz FYMUYMHEODLWNA-UHFFFAOYSA-N 0 0 340.810 4.392 10 30 EIEERN O=C(/C=C(/c1ccc(Cl)cc1)n1cncn1)c1ccc(Cl)cc1 ZINC000004199579 210143589 /nfs/dbraw/zinc/14/35/89/210143589.db2.gz YXIJMZYSBKFBRG-SXGWCWSVSA-N 0 0 344.201 4.357 10 30 EIEERN CCCCCCCCn1c(CCCNC(C)=O)nc2ccccc21 ZINC000102145264 219187444 /nfs/dbraw/zinc/18/74/44/219187444.db2.gz PSPCONDIHJYRLP-UHFFFAOYSA-N 0 0 329.488 4.466 10 30 EIEERN N#Cc1c(Cl)c(C#N)c(Nc2ccccc2O)c(C#N)c1Cl ZINC000003607232 210065298 /nfs/dbraw/zinc/06/52/98/210065298.db2.gz KFCLBFAIFGVARZ-UHFFFAOYSA-N 0 0 329.146 4.058 10 30 EIEERN O/N=C1/CCc2c1cccc2OCc1sccc1Br ZINC000103914085 219328625 /nfs/dbraw/zinc/32/86/25/219328625.db2.gz QRRNRSUKTDLIBC-VBKFSLOCSA-N 0 0 338.226 4.214 10 30 EIEERN N#Cc1c(Cl)n(Cc2cccc(Br)c2)nc1C(F)F ZINC000104277832 219368923 /nfs/dbraw/zinc/36/89/23/219368923.db2.gz ZSLBFXGXBWKHFD-UHFFFAOYSA-N 0 0 346.562 4.157 10 30 EIEERN C=CCNc1ncnc(N(CC)c2cccc3ccccc32)c1[N+](=O)[O-] ZINC000040589030 213355809 /nfs/dbraw/zinc/35/58/09/213355809.db2.gz GACYFWAODBKARL-UHFFFAOYSA-N 0 0 349.394 4.294 10 30 EIEERN CCOC(=O)c1cnc2c(C#N)cccc2c1Nc1cccc(OC)c1 ZINC000040308796 213291185 /nfs/dbraw/zinc/29/11/85/213291185.db2.gz RYPXLPZGRFFWSV-UHFFFAOYSA-N 0 0 347.374 4.035 10 30 EIEERN O=[N+]([O-])c1ccc(N=NCc2cccc3ccccc32)c([N+](=O)[O-])c1 ZINC000038206578 213205469 /nfs/dbraw/zinc/20/54/69/213205469.db2.gz YBLIXGCZBADMMH-WQRHYEAKSA-N 0 0 336.307 4.102 10 30 EIEERN N#C[C@H](NCc1cccs1)c1ccc(Br)cc1F ZINC000037939759 213175317 /nfs/dbraw/zinc/17/53/17/213175317.db2.gz VJTQBHUCUJKWPM-ZDUSSCGKSA-N 0 0 325.206 4.004 10 30 EIEERN N#C[C@@H](NCc1cccs1)c1cc(Br)ccc1F ZINC000037939584 213174841 /nfs/dbraw/zinc/17/48/41/213174841.db2.gz XYDZCVXMLBIOOG-CYBMUJFWSA-N 0 0 325.206 4.004 10 30 EIEERN Cc1cc(CN=Nc2nc(C)cc(C)n2)c(C)n1-c1cccc(C)c1 ZINC000020246251 212114968 /nfs/dbraw/zinc/11/49/68/212114968.db2.gz DZZFRTZEMCOIML-CIAFOILYSA-N 0 0 333.439 4.255 10 30 EIEERN O=C(CN1CCS/C1=N\Cc1ccccc1)c1ccc(Cl)cc1 ZINC000013496551 257836431 /nfs/dbraw/zinc/83/64/31/257836431.db2.gz JMFWYHUSOJHZJI-ZZEZOPTASA-N 0 0 344.867 4.128 10 30 EIEERN CCCOc1ccc(/C(=N/O)c2ccc(OC)cc2)cc1OCCC ZINC000003048146 520318136 /nfs/dbraw/zinc/31/81/36/520318136.db2.gz HNMFZKBHIRMLHE-QZQOTICOSA-N 0 0 343.423 4.499 10 30 EIEERN Clc1ccc(CSc2nncn2/N=C\c2cccs2)cc1 ZINC000001917945 526952527 /nfs/dbraw/zinc/95/25/27/526952527.db2.gz RLRXGIQTVVMJLQ-IUXPMGMMSA-N 0 0 334.857 4.168 10 30 EIEERN O=S(=O)(c1ccc(/N=C\c2cccs2)cc1)N1CCCCCC1 ZINC000000585442 527269117 /nfs/dbraw/zinc/26/91/17/527269117.db2.gz YMORTUUFWMEHNO-JXAWBTAJSA-N 0 0 348.493 4.063 10 30 EIEERN Cn1nccc1C(=O)/C=C/c1ccc(COc2cccc(Cl)c2)o1 ZINC000033796144 527592802 /nfs/dbraw/zinc/59/28/02/527592802.db2.gz OWEJTGZWJMEQLZ-BQYQJAHWSA-N 0 0 342.782 4.142 10 30 EIEERN Cc1cscc1NC(=O)N(C)C[C@@H]1CCCc2sc(C)nc21 ZINC000328623402 564136970 /nfs/dbraw/zinc/13/69/70/564136970.db2.gz JBQBLEIHQUWJLW-LBPRGKRZSA-N 0 0 335.498 4.419 10 30 EIEERN C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#CCl ZINC000004726843 210261268 /nfs/dbraw/zinc/26/12/68/210261268.db2.gz RGENIWJSHAAOMP-SWBPCFCJSA-N 0 0 330.855 4.179 10 30 in-vitro EIEERN N#Cc1cc(F)ccc1Oc1ccc(I)cc1 ZINC000104235196 219362902 /nfs/dbraw/zinc/36/29/02/219362902.db2.gz KQSVCMZCPNVEDB-UHFFFAOYSA-N 0 0 339.107 4.094 10 30 EIEERN Cc1ccc2c(c1)c1nnc(N=NCc3ccccc3)nc1n2C(C)C ZINC000040827501 213391531 /nfs/dbraw/zinc/39/15/31/213391531.db2.gz QEGKIUZIYRFPJG-CIAFOILYSA-N 0 0 344.422 4.315 10 30 EIEERN CCCOC(=O)c1oc2c(c1C)C(=NNc1ccccc1)CCC2 ZINC000040824274 213389602 /nfs/dbraw/zinc/38/96/02/213389602.db2.gz FCOOGIZADGBRMD-RCCKNPSSSA-N 0 0 326.396 4.307 10 30 EIEERN C=C(C)C(=O)NCc1nc2ccccc2n1CCC1CCCCC1 ZINC000040194202 213280754 /nfs/dbraw/zinc/28/07/54/213280754.db2.gz XNTYAILYBXZQCI-UHFFFAOYSA-N 0 0 325.456 4.199 10 30 EIEERN O=C1c2ccccc2C(=O)C(c2ccccc2)=C1NCc1ccccc1 ZINC000039892103 213243285 /nfs/dbraw/zinc/24/32/85/213243285.db2.gz YTGLAPOTVGHXED-UHFFFAOYSA-N 0 0 339.394 4.267 10 30 EIEERN CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)C(=O)OCC ZINC000072399815 216193977 /nfs/dbraw/zinc/19/39/77/216193977.db2.gz WZDBTOQQJCFLPW-JKGAWAGISA-N 0 0 341.536 4.495 10 30 in-vitro EIEERN C=CCN(C(=O)c1ccc(F)cc1Br)C1CCCC1 ZINC000037845650 213170870 /nfs/dbraw/zinc/17/08/70/213170870.db2.gz KTHLTHDBTJSMLT-UHFFFAOYSA-N 0 0 326.209 4.159 10 30 EIEERN CCN1C(=O)/C(=C/c2cccc(C)c2)S/C1=N\c1ccc(O)cc1 ZINC000016904349 211940328 /nfs/dbraw/zinc/94/03/28/211940328.db2.gz AEDOBWJQKCNWOE-QTBWCZOLSA-N 0 0 338.432 4.325 10 30 EIEERN C=CCOc1cccc(NC(=S)NC(=O)c2ccccc2Cl)c1 ZINC000014783809 211762576 /nfs/dbraw/zinc/76/25/76/211762576.db2.gz YPNIBAHQUFURJT-UHFFFAOYSA-N 0 0 346.839 4.032 10 30 EIEERN CC1(C)CC(=O)C(=CC(=O)c2ccc(Br)cc2)C(O)C1 ZINC000005295352 564075124 /nfs/dbraw/zinc/07/51/24/564075124.db2.gz QJEWGYIFUCQQIK-UHFFFAOYSA-N 0 0 337.213 4.223 10 30 EIEERN CN1C(=O)N(C)[C@@H](c2ccccc2Cl)C2=C1CC(C)(C)CC2=O ZINC000001516471 564075233 /nfs/dbraw/zinc/07/52/33/564075233.db2.gz YZZGJQGDHIDBOW-INIZCTEOSA-N 0 0 332.831 4.022 10 30 EIEERN C=CC[C@]1(Cl)c2ccccc2N(Cc2ccc(OC)cc2)C1=O ZINC000085348020 564091375 /nfs/dbraw/zinc/09/13/75/564091375.db2.gz KQCDTPYDFXMYJA-IBGZPJMESA-N 0 0 327.811 4.252 10 30 EIEERN C/C(=N/N)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000048533201 564129303 /nfs/dbraw/zinc/12/93/03/564129303.db2.gz LQOFLKGYBOYGQI-PLRNWRGZSA-N 0 0 330.516 4.261 10 30 EIEERN CC1(C)C[C@@]2(C[C@@H]2C(=O)NCC[C@H]2CCCO2)c2ccccc2O1 ZINC000328605061 564136837 /nfs/dbraw/zinc/13/68/37/564136837.db2.gz MDTUAWUBMFVVMY-KKVAFCGZSA-N 0 0 329.440 4.031 10 30 EIEERN Cc1cc2c(cc1C)[C@@]1(C[C@H]1C(=O)N[C@H](C)c1ccccn1)CCO2 ZINC000328602720 564136850 /nfs/dbraw/zinc/13/68/50/564136850.db2.gz CLLSANPUCDJYTN-KUDFPVQQSA-N 0 0 336.435 4.456 10 30 EIEERN C=CCCCCCCCCCCC[C@H](C[C@H](O)CO)OC(C)=O ZINC000015270207 564149167 /nfs/dbraw/zinc/14/91/67/564149167.db2.gz MFLWBVVCOWPUBA-RBUKOAKNSA-N 0 0 328.493 4.139 10 30 endogenous,in-man EIEERN N#CCc1ccc(NC(=O)N2CC=C(c3ccccc3F)CC2)cc1 ZINC000120329778 1032264409 /nfs/dbraw/zinc/26/44/09/1032264409.db2.gz MBBOLYQVPKZDRF-UHFFFAOYSA-N 0 0 335.382 4.213 10 30 EIEERN C=C[C@H](CC(=O)N1CCC[C@H](c2nccs2)C1)c1ccccc1 ZINC000128607525 1031747599 /nfs/dbraw/zinc/74/75/99/1031747599.db2.gz GBLRBLZQNUGAJN-WBVHZDCISA-N 0 0 326.465 4.209 10 30 EIEERN N#C[C@@H]1CCCCC[C@H]1Nc1ccccc1I ZINC000054824723 214257100 /nfs/dbraw/zinc/25/71/00/214257100.db2.gz HBWWMWHVOOZVFR-WCQYABFASA-N 0 0 340.208 4.176 10 30 EIEERN C=C(C)C(=O)NCCCCCc1nc2ccccc2n1CC(C)C ZINC000040219727 213282836 /nfs/dbraw/zinc/28/28/36/213282836.db2.gz CWMIJNTTWWPBOC-UHFFFAOYSA-N 0 0 327.472 4.097 10 30 EIEERN N#Cc1ccc(Cl)cc1NC(=O)c1ccccc1Br ZINC000037493192 213149565 /nfs/dbraw/zinc/14/95/65/213149565.db2.gz XUJFEUZMQVFQIW-UHFFFAOYSA-N 0 0 335.588 4.226 10 30 EIEERN N#Cc1ccc(Oc2ccc(I)cc2)c(F)c1 ZINC000036886921 213125180 /nfs/dbraw/zinc/12/51/80/213125180.db2.gz GLDVYAOYLIMFEP-UHFFFAOYSA-N 0 0 339.107 4.094 10 30 EIEERN S=C(N/N=C\c1ccc(Cl)cc1Cl)NC1CCCCC1 ZINC000033788551 212963942 /nfs/dbraw/zinc/96/39/42/212963942.db2.gz UBSHUZTVWSOMCL-MFOYZWKCSA-N 0 0 330.284 4.124 10 30 EIEERN C=CCOc1c2cccnc2n(-c2ccccc2)c(=O)c1CCCC ZINC000026247917 212512564 /nfs/dbraw/zinc/51/25/64/212512564.db2.gz RREMJCIHZZKWQR-UHFFFAOYSA-N 0 0 334.419 4.293 10 30 EIEERN N#CCCN(c1ccccc1)c1ccc(Br)cc1[N+](=O)[O-] ZINC000019515769 212036924 /nfs/dbraw/zinc/03/69/24/212036924.db2.gz NBBACDKSXLOHKP-UHFFFAOYSA-N 0 0 346.184 4.409 10 30 EIEERN S=C1N=NC(c2ccccc2)N1N=Cc1cccc2ccccc12 ZINC000005875069 210551527 /nfs/dbraw/zinc/55/15/27/210551527.db2.gz DQCVZIVQRVKNNW-MOSHPQCFSA-N 0 0 330.416 4.269 10 30 EIEERN Clc1ccc(/C=N\n2cnnc2SCc2ccccc2)cc1 ZINC000033289693 526940886 /nfs/dbraw/zinc/94/08/86/526940886.db2.gz FYVGSXHXXQFOGO-GRSHGNNSSA-N 0 0 328.828 4.106 10 30 EIEERN NC(=O)c1ccc(/N=C/c2ccccc2OCc2ccccc2)cc1 ZINC000000297798 527037209 /nfs/dbraw/zinc/03/72/09/527037209.db2.gz NJZFXUXLJYDHCJ-OEAKJJBVSA-N 0 0 330.387 4.115 10 30 EIEERN FC(F)(F)c1ccc(CN=NC(=S)NC2CCCCC2)cc1 ZINC000033409761 527681423 /nfs/dbraw/zinc/68/14/23/527681423.db2.gz TZERRRJJNTWEEH-GRSHGNNSSA-N 0 0 329.391 4.247 10 30 EIEERN Cc1cc(C)c(CSc2nnc(NN=Cc3ccco3)[nH]2)c(C)c1 ZINC000006255216 563562753 /nfs/dbraw/zinc/56/27/53/563562753.db2.gz VCFLZYVSOVAFHQ-GIJQJNRQSA-N 0 0 341.440 4.061 10 30 EIEERN Cc1cccc(CNC(=O)[C@@H]2C[C@]23CCOc2cc(C)c(C)cc23)n1 ZINC000328606163 564136866 /nfs/dbraw/zinc/13/68/66/564136866.db2.gz QPWZOCIVXUESIY-RXVVDRJESA-N 0 0 336.435 4.204 10 30 EIEERN C[C@@H]1CC(C(=O)Nc2sc3c(c2C#N)CCCCCC3)C[C@@H](C)O1 ZINC000091855567 1044712536 /nfs/dbraw/zinc/71/25/36/1044712536.db2.gz DPHXRVQTRXGBQS-CHWSQXEVSA-N 0 0 346.496 4.421 10 30 EIEERN C=CCCO[C@H](C)C(=O)N1CCCC[C@@H]1c1nc2ccccc2s1 ZINC000069331369 1050068885 /nfs/dbraw/zinc/06/88/85/1050068885.db2.gz MNFLKHUYWSLCKB-GDBMZVCRSA-N 0 0 344.480 4.331 10 30 EIEERN CCC1(CC)CSC(Nc2ccc(F)cc2Br)=N1 ZINC000053046299 214161433 /nfs/dbraw/zinc/16/14/33/214161433.db2.gz JIEHCOGZVDEXSU-UHFFFAOYSA-N 0 0 331.254 4.471 10 30 EIEERN NC(=O)c1ccccc1/N=C\c1ccc(OCc2ccccc2)cc1 ZINC000100373171 219097600 /nfs/dbraw/zinc/09/76/00/219097600.db2.gz VBMLEMZOJKFCKP-UCQKPKSFSA-N 0 0 330.387 4.115 10 30 EIEERN C=CC(=O)NCCCc1nc2ccccc2n1CCCCCCC ZINC000102160183 219187992 /nfs/dbraw/zinc/18/79/92/219187992.db2.gz VCZHGBYZTUGRCF-UHFFFAOYSA-N 0 0 327.472 4.242 10 30 EIEERN CCOC(=O)c1cnc2c(C#N)cccc2c1Nc1ccccc1F ZINC000040308793 213291083 /nfs/dbraw/zinc/29/10/83/213291083.db2.gz ZYUAQRAULKSWFC-UHFFFAOYSA-N 0 0 335.338 4.166 10 30 EIEERN C=C(C)C(=O)NCc1nc2ccccc2n1Cc1ccc(C(C)C)cc1 ZINC000040194196 213280413 /nfs/dbraw/zinc/28/04/13/213280413.db2.gz HMJJZBDRLZHSAI-UHFFFAOYSA-N 0 0 347.462 4.400 10 30 EIEERN CC(C)(C#N)N(C(=O)c1cc(Br)ccc1Cl)C1CC1 ZINC000037979785 213180856 /nfs/dbraw/zinc/18/08/56/213180856.db2.gz MYTGRZNHYKWYQU-UHFFFAOYSA-N 0 0 341.636 4.009 10 30 EIEERN N#Cc1ccc(Cl)cc1NC(=O)c1cc(Cl)nc(Cl)c1 ZINC000037974651 213178656 /nfs/dbraw/zinc/17/86/56/213178656.db2.gz AEDFPAGFGFXRCJ-UHFFFAOYSA-N 0 0 326.570 4.166 10 30 EIEERN C=CCN(C(=O)c1cc(Br)ccc1F)C1CCCC1 ZINC000037845652 213170435 /nfs/dbraw/zinc/17/04/35/213170435.db2.gz ADANXOYKHVAADE-UHFFFAOYSA-N 0 0 326.209 4.159 10 30 EIEERN N#Cc1ccc(Cl)cc1NC(=O)c1ccc(Br)cc1 ZINC000037493193 213149058 /nfs/dbraw/zinc/14/90/58/213149058.db2.gz SBSBPLMUNCGANX-UHFFFAOYSA-N 0 0 335.588 4.226 10 30 EIEERN C#CCOC(=O)c1ccc2[nH]c(-c3cccc4ccccc43)nc2c1 ZINC000226236662 242091448 /nfs/dbraw/zinc/09/14/48/242091448.db2.gz QAJYFTAKDOVCQQ-UHFFFAOYSA-N 0 0 326.355 4.173 10 30 EIEERN C=CCOC(=O)/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000226257101 242092823 /nfs/dbraw/zinc/09/28/23/242092823.db2.gz BCBLBCMQCOHIQA-VMPITWQZSA-N 0 0 333.727 4.251 10 30 EIEERN F[C@@H](C(F)(F)F)C(F)(F)COCC(F)(F)[C@H](F)C(F)(F)F ZINC000078067973 217017222 /nfs/dbraw/zinc/01/72/22/217017222.db2.gz NZTJEUOBZCMJEU-ZXZARUISSA-N 0 0 346.111 4.074 10 30 EIEERN CCN1C(=O)/C(=C/c2cccc(F)c2)S/C1=N\c1cccc(O)c1 ZINC000016904325 211940246 /nfs/dbraw/zinc/94/02/46/211940246.db2.gz VBBJGYJKEZIUMI-XXUJCTABSA-N 0 0 342.395 4.155 10 30 EIEERN C[C@@H](NC(=O)N(C)Cc1ccc(C#N)cc1)c1ccc(Cl)cc1 ZINC000079218185 217201488 /nfs/dbraw/zinc/20/14/88/217201488.db2.gz NZASXDWEEXEBAA-CYBMUJFWSA-N 0 0 327.815 4.114 10 30 EIEERN N#Cc1cccc(C[C@@H](NC(=O)c2ccccc2)c2ccccc2)c1 ZINC000005684629 210515820 /nfs/dbraw/zinc/51/58/20/210515820.db2.gz KNONJDKPUZYSQO-OAQYLSRUSA-N 0 0 326.399 4.272 10 30 EIEERN CCc1ccc(/C=N\n2cnnc2SCc2ccc(C)cc2)cc1 ZINC000000147673 257837597 /nfs/dbraw/zinc/83/75/97/257837597.db2.gz TWXURJZTHPUJBM-MTJSOVHGSA-N 0 0 336.464 4.323 10 30 EIEERN FC(F)(F)c1cccc(CN=NC(=S)NC2CCCCC2)c1 ZINC000033409762 527684774 /nfs/dbraw/zinc/68/47/74/527684774.db2.gz RHLOQESKFBCAFB-GRSHGNNSSA-N 0 0 329.391 4.247 10 30 EIEERN FC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)[C@@]1(F)OC1(F)F ZINC000100476771 564066108 /nfs/dbraw/zinc/06/61/08/564066108.db2.gz QXRXEKRXJBALES-SCSAIBSYSA-N 0 0 332.496 4.013 10 30 EIEERN FC(F)(F)C#Cc1cc(Br)ccc1Br ZINC000675078436 564113512 /nfs/dbraw/zinc/11/35/12/564113512.db2.gz FZCAXRJETCJQAQ-UHFFFAOYSA-N 0 0 327.925 4.125 10 30 EIEERN C=CCCO[C@@H](C)C(=O)N1CCCC[C@H]1c1nc2ccccc2s1 ZINC000069331373 1038068422 /nfs/dbraw/zinc/06/84/22/1038068422.db2.gz MNFLKHUYWSLCKB-HOCLYGCPSA-N 0 0 344.480 4.331 10 30 EIEERN Cc1ccc(/C(N)=N/O)c(Sc2ccccc2Br)c1 ZINC000051581789 214098255 /nfs/dbraw/zinc/09/82/55/214098255.db2.gz UKHGNTBBVGBIAG-UHFFFAOYSA-N 0 0 337.242 4.003 10 30 EIEERN CCN[C@@](C)(C#N)CCCSc1cccc(Br)c1 ZINC000055309217 214305461 /nfs/dbraw/zinc/30/54/61/214305461.db2.gz RQYDHNJIYRRUKS-CQSZACIVSA-N 0 0 327.291 4.213 10 30 EIEERN CCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1 ZINC000100405481 219098535 /nfs/dbraw/zinc/09/85/35/219098535.db2.gz IHVJTNVPJOUGKQ-GOSISDBHSA-N 0 0 329.440 4.332 10 30 EIEERN CC1(C)[C@@H]2CC[C@@H](C2)[C@@]1(C)NC(=S)N/N=C/C=C/c1ccccc1 ZINC000004322287 210169849 /nfs/dbraw/zinc/16/98/49/210169849.db2.gz CCZQEZHXRPBUSN-RQWKTCSRSA-N 0 0 341.524 4.365 10 30 EIEERN CCCCCCCCn1c(CNC(=O)C2CC2)nc2ccccc21 ZINC000102122815 219187489 /nfs/dbraw/zinc/18/74/89/219187489.db2.gz RBMCDJKPHWZEMS-UHFFFAOYSA-N 0 0 327.472 4.423 10 30 EIEERN N#Cc1c(Cl)n(-c2ccc(Br)cc2)nc1C(F)F ZINC000104275809 219368860 /nfs/dbraw/zinc/36/88/60/219368860.db2.gz IHRWDFWXXLSERR-UHFFFAOYSA-N 0 0 332.535 4.097 10 30 EIEERN C#Cc1ccc(C)c(NC(=O)c2ccc(OCc3ccccn3)cc2)c1 ZINC000040435157 213304248 /nfs/dbraw/zinc/30/42/48/213304248.db2.gz ONFRGTDIOFWJPQ-UHFFFAOYSA-N 0 0 342.398 4.203 10 30 EIEERN COc1ccc([C@H](C#N)Nc2ccccc2OC)cc1Br ZINC000038052228 213198041 /nfs/dbraw/zinc/19/80/41/213198041.db2.gz OUOUOSNIWPZQBY-AWEZNQCLSA-N 0 0 347.212 4.143 10 30 EIEERN COc1ccc(N[C@@H](C#N)c2ccc(OC)c(Br)c2)cc1 ZINC000038052210 213197952 /nfs/dbraw/zinc/19/79/52/213197952.db2.gz BAGSQHORQNMASX-HNNXBMFYSA-N 0 0 347.212 4.143 10 30 EIEERN O=C(O/N=C\c1ccc(Cl)c(Cl)c1)c1cccnc1Cl ZINC000033380794 212932759 /nfs/dbraw/zinc/93/27/59/212932759.db2.gz AAWVVZYMMAEGKB-WSVATBPTSA-N 0 0 329.570 4.233 10 30 EIEERN O=C1c2ccc(O)c(O)c2O/C1=C\c1ccc(-c2ccccc2)cc1 ZINC000072238400 216078007 /nfs/dbraw/zinc/07/80/07/216078007.db2.gz IOIMJMQPWAPIBE-PDGQHHTCSA-N 0 0 330.339 4.381 10 30 EIEERN C#CCOC(=O)c1ccc2[nH]c(-c3ccc(Cl)c(Cl)c3)nc2c1 ZINC000226236080 242090835 /nfs/dbraw/zinc/09/08/35/242090835.db2.gz LZHIFJHNHIBUKK-UHFFFAOYSA-N 0 0 345.185 4.327 10 30 EIEERN N#CCCN(C(=O)c1ccc(Br)cc1F)c1ccccc1 ZINC000019518152 212036136 /nfs/dbraw/zinc/03/61/36/212036136.db2.gz LSINUOCJOGBDCD-UHFFFAOYSA-N 0 0 347.187 4.149 10 30 EIEERN C=C(C)[C@@H]1CCC(C)=C(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1 ZINC000012403687 211368730 /nfs/dbraw/zinc/36/87/30/211368730.db2.gz ZACXARIVELKBSR-LOPKLFAVSA-N 0 0 330.344 4.203 10 30 EIEERN C[C@H](NC(=O)N[C@H]1CCC[C@H](C(F)(F)F)C1)c1ccc(C#N)cc1 ZINC000042323417 525103057 /nfs/dbraw/zinc/10/30/57/525103057.db2.gz NHABIGXCVWNRIX-CQDKDKBSSA-N 0 0 339.361 4.040 10 30 EIEERN CCOc1ccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1OCC ZINC000005316947 563526368 /nfs/dbraw/zinc/52/63/68/563526368.db2.gz WYOKITNQRJTMDJ-CSKARUKUSA-N 0 0 341.363 4.288 10 30 EIEERN C=CCOc1cccc(NC(=O)N2CCC[C@@H](c3nccs3)C2)c1 ZINC000114811933 1029622222 /nfs/dbraw/zinc/62/22/22/1029622222.db2.gz VBSMQAHZQDEULX-CQSZACIVSA-N 0 0 343.452 4.119 10 30 EIEERN CCN[C@](C)(C#N)CCCSc1cccc(Br)c1 ZINC000055309215 214305252 /nfs/dbraw/zinc/30/52/52/214305252.db2.gz RQYDHNJIYRRUKS-AWEZNQCLSA-N 0 0 327.291 4.213 10 30 EIEERN CC(=O)c1ccc(N=C2SCCCN2C(=O)C2CCCC2)cc1 ZINC000101620591 219146629 /nfs/dbraw/zinc/14/66/29/219146629.db2.gz KSDZNUOJGWZMJH-HNENSFHCSA-N 0 0 330.453 4.032 10 30 EIEERN CCC(=CC(=O)c1ccncc1)Nc1ccc(Br)cc1 ZINC000103351223 219292410 /nfs/dbraw/zinc/29/24/10/219292410.db2.gz TXEWYOZIGKZYNI-SDNWHVSQSA-N 0 0 331.213 4.433 10 30 EIEERN F[C@@H](C(F)(F)F)C(F)(F)COC(F)(F)[C@@H](F)C(F)(F)F ZINC000103537944 219313720 /nfs/dbraw/zinc/31/37/20/219313720.db2.gz GQQWJNYJEIXIED-GBXIJSLDSA-N 0 0 332.084 4.032 10 30 EIEERN C=CCn1c(CCCCCNC(=O)C(CC)CC)nc2ccccc21 ZINC000040211558 213281589 /nfs/dbraw/zinc/28/15/89/213281589.db2.gz PHCSGWMCGCYQEY-UHFFFAOYSA-N 0 0 341.499 4.488 10 30 EIEERN C=C(C)Cn1c(CCCCCNC(=O)/C=C/C)nc2ccccc21 ZINC000040219400 213282652 /nfs/dbraw/zinc/28/26/52/213282652.db2.gz UOHHNYQOEAUUGC-ONNFQVAWSA-N 0 0 325.456 4.018 10 30 EIEERN N#Cc1cc(F)ccc1CSc1ccc(Br)cc1N ZINC000071263404 215747084 /nfs/dbraw/zinc/74/70/84/215747084.db2.gz YOVGBAJKDVBKIW-UHFFFAOYSA-N 0 0 337.217 4.334 10 30 EIEERN N#C[C@@]1(c2ccccc2)CCc2c(sc3ncnc(Cl)c23)C1 ZINC000000189431 209473404 /nfs/dbraw/zinc/47/34/04/209473404.db2.gz PHTXWQLEGPGHLC-QGZVFWFLSA-N 0 0 325.824 4.295 10 30 EIEERN O=C(O/N=C/c1ccc(Cl)cc1Cl)c1cccnc1Cl ZINC000000165096 209460866 /nfs/dbraw/zinc/46/08/66/209460866.db2.gz JUAUHENFEZKKRL-CNHKJKLMSA-N 0 0 329.570 4.233 10 30 EIEERN CC(C)(C)N=C(Nc1nccs1)Nc1cccc2ncccc21 ZINC000026159487 212509081 /nfs/dbraw/zinc/50/90/81/212509081.db2.gz BARGXFHVTDYCNS-UHFFFAOYSA-N 0 0 325.441 4.179 10 30 EIEERN S=C(NN=C1C2CC3CC(C2)CC1C3)Nc1ccc(Cl)cc1 ZINC000226823419 242114643 /nfs/dbraw/zinc/11/46/43/242114643.db2.gz NIBINAPGXHUTIX-UHFFFAOYSA-N 0 0 333.888 4.439 10 30 EIEERN C#CCOC(=O)c1ccc2[nH]c(-c3cccc(Cl)c3Cl)nc2c1 ZINC000226236236 242091024 /nfs/dbraw/zinc/09/10/24/242091024.db2.gz JBOCXPOVVAUUIX-UHFFFAOYSA-N 0 0 345.185 4.327 10 30 EIEERN C=CCC(=O)N1CCc2c3ccccc3[nH]c2[C@@H]1c1ccc(F)cc1 ZINC000020204087 212110992 /nfs/dbraw/zinc/11/09/92/212110992.db2.gz JDQQEZNSNXRHFG-NRFANRHFSA-N 0 0 334.394 4.357 10 30 EIEERN F[C@@H](C(F)(F)F)C(F)(F)COCC(F)(F)[C@@H](F)C(F)(F)F ZINC000078067975 217017774 /nfs/dbraw/zinc/01/77/74/217017774.db2.gz NZTJEUOBZCMJEU-QWWZWVQMSA-N 0 0 346.111 4.074 10 30 EIEERN C=CCCCCCCCCCCC[C@@H](O)C[C@@H](CO)OC(C)=O ZINC000015270198 518700646 /nfs/dbraw/zinc/70/06/46/518700646.db2.gz LUIGTZGBXWZJAX-MOPGFXCFSA-N 0 0 328.493 4.139 10 30 endogenous,in-man EIEERN CCCCCCCCCCOc1c(OC)cc(C(N)=O)cc1OC ZINC000008214536 520021633 /nfs/dbraw/zinc/02/16/33/520021633.db2.gz REYUZOLYIOQRIG-UHFFFAOYSA-N 0 0 337.460 4.322 10 30 world EIEERN Cc1cc(=N)n(C(=Nc2cccnc2)Nc2cccc(Cl)c2)s1 ZINC000020344065 526100010 /nfs/dbraw/zinc/10/00/10/526100010.db2.gz YOOWPXRLYILZKM-UHFFFAOYSA-N 0 0 343.843 4.034 10 30 EIEERN Cc1cscc1C(=O)N[C@H](c1nc(C(C)C)no1)C1CCOCC1 ZINC000328615711 564136928 /nfs/dbraw/zinc/13/69/28/564136928.db2.gz YVXPHDMXCCNJCX-AWEZNQCLSA-N 0 0 349.456 4.035 10 30 EIEERN N#Cc1ccc(NC(=O)N2CCC[C@H](c3nccs3)C2)cc1Cl ZINC000114805840 1043761606 /nfs/dbraw/zinc/76/16/06/1043761606.db2.gz YTZQPCXPHFQSPR-LBPRGKRZSA-N 0 0 346.843 4.080 10 30 EIEERN C/C(=N/OCc1ccccc1C#N)c1nc2ccccc2n1C(F)F ZINC000054888568 214259668 /nfs/dbraw/zinc/25/96/68/214259668.db2.gz LWMNRUGUUHLJRC-FMCGGJTJSA-N 0 0 340.333 4.244 10 30 EIEERN Cc1ccc(/C=C2/S/C(=N\Cc3cc(C)cc(C)c3)NC2=O)cc1 ZINC000059432537 214620268 /nfs/dbraw/zinc/62/02/68/214620268.db2.gz VJNVCQYWPXPLOL-WOJGMQOQSA-N 0 0 336.460 4.372 10 30 EIEERN N#Cc1nc(-c2ccccc2)c(-c2ccccc2)nc1Br ZINC000098181094 219086848 /nfs/dbraw/zinc/08/68/48/219086848.db2.gz CRUWOOVNTBDJHP-UHFFFAOYSA-N 0 0 336.192 4.445 10 30 EIEERN [O-]c1cc(F)c(-c2c(F)c(F)c(OF)c(F)c2F)c(F)c1F ZINC000100012415 219088209 /nfs/dbraw/zinc/08/82/09/219088209.db2.gz FEAAGZHXPLNUCS-UHFFFAOYSA-N 0 0 330.130 4.296 10 30 EIEERN CC(O)=C1C(=O)C(=O)N(c2ccc(Cl)cc2)[C@@H]1C1CCCCC1 ZINC000003952080 210093673 /nfs/dbraw/zinc/09/36/73/210093673.db2.gz AUWLMSMNUGBJKE-MRXNPFEDSA-N 0 0 333.815 4.037 10 30 EIEERN F[C@@H](C(F)(F)F)C(F)(F)COC(F)(F)[C@H](F)C(F)(F)F ZINC000103537927 219313529 /nfs/dbraw/zinc/31/35/29/219313529.db2.gz GQQWJNYJEIXIED-PWNYCUMCSA-N 0 0 332.084 4.032 10 30 EIEERN N#Cc1c(Cl)n(Cc2ccccc2Br)nc1C1CC1 ZINC000104283675 219368891 /nfs/dbraw/zinc/36/88/91/219368891.db2.gz WTNLNURQBVWANX-UHFFFAOYSA-N 0 0 336.620 4.096 10 30 EIEERN CCCNC(=O)c1oc2c(c1C)C(=NNc1ccc(F)cc1)CCC2 ZINC000040823840 213389545 /nfs/dbraw/zinc/38/95/45/213389545.db2.gz BKHZGJBXMBDWNL-HZHRSRAPSA-N 0 0 343.402 4.019 10 30 EIEERN C=CCNc1ncnc(Nc2cccc(Cl)c2Cl)c1[N+](=O)[O-] ZINC000040598709 213356297 /nfs/dbraw/zinc/35/62/97/213356297.db2.gz SFNRVPSUBMRJNR-UHFFFAOYSA-N 0 0 340.170 4.033 10 30 EIEERN CC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc2ccccc2o1 ZINC000038366493 213208973 /nfs/dbraw/zinc/20/89/73/213208973.db2.gz DAWDJRWKLZSNCO-YVLHZVERSA-N 0 0 340.295 4.085 10 30 EIEERN COc1ccc([C@H](C#N)Nc2ccc(F)cc2)cc1Br ZINC000038052205 213198601 /nfs/dbraw/zinc/19/86/01/213198601.db2.gz AJVAWOAHDXABSL-AWEZNQCLSA-N 0 0 335.176 4.274 10 30 EIEERN COc1ccc([C@@H](C#N)Nc2ccc(F)cc2)cc1Br ZINC000038052204 213198421 /nfs/dbraw/zinc/19/84/21/213198421.db2.gz AJVAWOAHDXABSL-CQSZACIVSA-N 0 0 335.176 4.274 10 30 EIEERN COc1cc(OC)c(C(=O)/C=C/c2ccc(Cl)cc2)cc1OC ZINC000072107798 216009503 /nfs/dbraw/zinc/00/95/03/216009503.db2.gz UEXCVIIXZMVKQH-RMKNXTFCSA-N 0 0 332.783 4.262 10 30 EIEERN C=CCOC(=O)/C=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 ZINC000226257507 242092712 /nfs/dbraw/zinc/09/27/12/242092712.db2.gz UZTGYFDELGLDDZ-VMPITWQZSA-N 0 0 333.727 4.251 10 30 EIEERN C#CCN(CC=C)Cc1nc(-c2ccc(OC)c3ccccc23)oc1C ZINC000019744094 212060706 /nfs/dbraw/zinc/06/07/06/212060706.db2.gz JTXPLFOSZKLYHK-UHFFFAOYSA-N 0 0 346.430 4.433 10 30 EIEERN O=C(/C=C\OC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(F)cc1 ZINC000012366750 211357637 /nfs/dbraw/zinc/35/76/37/211357637.db2.gz JITGUANFFXDMGD-KTKRTIGZSA-N 0 0 338.256 4.398 10 30 EIEERN O=[N+]([O-])c1ccccc1N=NC=C(Br)Cc1ccccc1 ZINC000004923270 210324549 /nfs/dbraw/zinc/32/45/49/210324549.db2.gz PVZQZCZOOHLKSO-HLXADAOKSA-N 0 0 346.184 4.429 10 30 EIEERN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)CC#N ZINC000118917744 221203463 /nfs/dbraw/zinc/20/34/63/221203463.db2.gz INRPBWOOOGNJSE-CEGNMAFCSA-N 0 0 327.468 4.163 10 30 EIEERN C=CC(CCO)(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1 ZINC000504243475 257721360 /nfs/dbraw/zinc/72/13/60/257721360.db2.gz HXQOINMRDKUPEI-UHFFFAOYSA-N 0 0 326.436 4.044 10 30 EIEERN C/C(=N/OCC(=O)NCC(C)C)c1ccc(-c2ccc(F)cc2)s1 ZINC000098007874 518454626 /nfs/dbraw/zinc/45/46/26/518454626.db2.gz WODVSQLRRFPDBO-BKUYFWCQSA-N 0 0 348.443 4.067 10 30 EIEERN C=CCCC(=O)[C@H](NC(=O)OC(C)(C)C)[C@H](C)OCc1ccccc1 ZINC000685962233 564177237 /nfs/dbraw/zinc/17/72/37/564177237.db2.gz ZQWXSAOIARLDAX-MAUKXSAKSA-N 0 0 347.455 4.020 10 30 EIEERN C=CC[C@H](NC(=O)OC(C)(C)C)C(=O)CCCOCc1ccccc1 ZINC000405927841 564177635 /nfs/dbraw/zinc/17/76/35/564177635.db2.gz UZEWQEBLVUCMTH-KRWDZBQOSA-N 0 0 347.455 4.022 10 30 EIEERN CCS[C@H](C)CC1CC(=O)C(C(C)=NOC/C=C/Cl)C(=O)C1 ZINC000100222882 219095054 /nfs/dbraw/zinc/09/50/54/219095054.db2.gz YFVJEPZJOFFBPS-LXMHMSOSSA-N 0 0 345.892 4.454 10 30 in-vitro EIEERN CC1(C)[C@H]2CC[C@H](C2)[C@@]1(C)NC(=S)N/N=C/C=C/c1ccccc1 ZINC000004322288 210170949 /nfs/dbraw/zinc/17/09/49/210170949.db2.gz CCZQEZHXRPBUSN-VMSWZCSCSA-N 0 0 341.524 4.365 10 30 EIEERN CCCCCCCCCn1c(CCNC(C)=O)nc2ccccc21 ZINC000102135680 219187543 /nfs/dbraw/zinc/18/75/43/219187543.db2.gz BQUDZDZPIQEDBL-UHFFFAOYSA-N 0 0 329.488 4.466 10 30 EIEERN FC(F)(F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000103538072 219313665 /nfs/dbraw/zinc/31/36/65/219313665.db2.gz HGCWTTAULBMMBN-UHFFFAOYSA-N 0 0 332.084 4.381 10 30 EIEERN F[C@@H](C(F)(F)F)C(F)(F)OCCCC(F)(F)C(F)(F)F ZINC000103537771 219313807 /nfs/dbraw/zinc/31/38/07/219313807.db2.gz UUECWPLYRYEHMM-BYPYZUCNSA-N 0 0 328.121 4.474 10 30 EIEERN C=CCNc1ncnc(Nc2cc(C(F)(F)F)ccc2Cl)c1N ZINC000040682402 213368029 /nfs/dbraw/zinc/36/80/29/213368029.db2.gz GRTCEJGLZXDTKM-UHFFFAOYSA-N 0 0 343.740 4.073 10 30 EIEERN Cc1ccc(-c2nc(C#N)c(N=NCc3c[nH]c4ccccc34)o2)cc1 ZINC000040570605 213351973 /nfs/dbraw/zinc/35/19/73/213351973.db2.gz AUSBUJDMMGTHBU-FSJBWODESA-N 0 0 341.374 4.449 10 30 EIEERN O=C(Nc1ccc(Cl)cc1)O/N=C1\C=CC(=O)c2ccccc21 ZINC000001497292 209754751 /nfs/dbraw/zinc/75/47/51/209754751.db2.gz PTZYMKNELKLBAD-HMMYKYKNSA-N 0 0 326.739 4.045 10 30 EIEERN COc1cccc(N[C@H](C#N)c2ccc(OC)c(Br)c2)c1 ZINC000038052221 213198470 /nfs/dbraw/zinc/19/84/70/213198470.db2.gz WDCVTKJYMOXOEU-OAHLLOKOSA-N 0 0 347.212 4.143 10 30 EIEERN C[C@H]1CN=C(Nc2ccc(Br)cc2C(F)(F)F)S1 ZINC000037519014 213152991 /nfs/dbraw/zinc/15/29/91/213152991.db2.gz UYGBCTLYTYMUPF-LURJTMIESA-N 0 0 339.180 4.180 10 30 EIEERN C=C(C)C(=O)NCCCc1nc2ccccc2n1CCCCCC ZINC000035144813 213010481 /nfs/dbraw/zinc/01/04/81/213010481.db2.gz XKWYOPSTHANFHD-UHFFFAOYSA-N 0 0 327.472 4.242 10 30 EIEERN N#C[C@]1(c2ccccc2)CCc2c(sc3ncnc(Cl)c23)C1 ZINC000000189429 209473117 /nfs/dbraw/zinc/47/31/17/209473117.db2.gz PHTXWQLEGPGHLC-KRWDZBQOSA-N 0 0 325.824 4.295 10 30 EIEERN C[C@@H](Nc1ccccc1I)c1ccc(C#N)cc1 ZINC000020480105 212135424 /nfs/dbraw/zinc/13/54/24/212135424.db2.gz DCLMUJLQOHWOGU-LLVKDONJSA-N 0 0 348.187 4.336 10 30 EIEERN Cc1oc(NC(=O)CSc2ccc3ccccc3n2)c(C#N)c1C ZINC000014071619 211675476 /nfs/dbraw/zinc/67/54/76/211675476.db2.gz FMXUBUBTCXOHHZ-UHFFFAOYSA-N 0 0 337.404 4.047 10 30 EIEERN C=CCNC(=O)c1ccc(-c2nc3ccccc3n2CCC)s1 ZINC000006869283 210732557 /nfs/dbraw/zinc/73/25/57/210732557.db2.gz UILGFWPGSBBQKI-UHFFFAOYSA-N 0 0 325.437 4.091 10 30 EIEERN Cc1cc(C)nc(N=NC(C)c2ccc(N3CCCCCC3)cc2)n1 ZINC000038364930 518453340 /nfs/dbraw/zinc/45/33/40/518453340.db2.gz HGACGONLPMINAZ-QJOMJCCJSA-N 0 0 337.471 4.310 10 30 EIEERN COc1cc(/C=N/N(Cc2ccccc2)c2ccccc2)ccc1O ZINC000004920979 521985430 /nfs/dbraw/zinc/98/54/30/521985430.db2.gz WTFGLZMBYYCDTL-PXLXIMEGSA-N 0 0 332.403 4.442 10 30 EIEERN COc1ccc(CN=Nc2nc(-c3ccc(C)cc3C)cs2)cc1 ZINC000033930873 523457758 /nfs/dbraw/zinc/45/77/58/523457758.db2.gz NJLUMYPVSWSZEQ-JAIQZWGSSA-N 0 0 337.448 4.303 10 30 EIEERN Cn1nccc1C(=O)/C=C/c1ccc(COc2ccc(Cl)cc2)o1 ZINC000033523449 527592273 /nfs/dbraw/zinc/59/22/73/527592273.db2.gz LERKYBMZKPEIED-CMDGGOBGSA-N 0 0 342.782 4.142 10 30 EIEERN Cc1c(C)n(CC2CC2)c(NC(=O)c2ccc(Cl)cc2)c1C#N ZINC000000120585 564132853 /nfs/dbraw/zinc/13/28/53/564132853.db2.gz GYVJGKNHIUDUQV-UHFFFAOYSA-N 0 0 327.815 4.292 10 30 EIEERN C=C(C)CC(=O)[C@H](NC(=O)OC(C)(C)C)[C@H](C)OCc1ccccc1 ZINC000685959521 564177108 /nfs/dbraw/zinc/17/71/08/564177108.db2.gz ZDESBFCJBDXJJH-MAUKXSAKSA-N 0 0 347.455 4.020 10 30 EIEERN C=CCCC(=O)[C@H](NC(=O)OC(C)(C)C)[C@@H](C)OCc1ccccc1 ZINC000685962232 564177225 /nfs/dbraw/zinc/17/72/25/564177225.db2.gz ZQWXSAOIARLDAX-CRAIPNDOSA-N 0 0 347.455 4.020 10 30 EIEERN C=C[C@@H](CC(=O)N1CCC[C@H](c2nccs2)C1)c1ccccc1 ZINC000128607320 1028142651 /nfs/dbraw/zinc/14/26/51/1028142651.db2.gz GBLRBLZQNUGAJN-RDJZCZTQSA-N 0 0 326.465 4.209 10 30 EIEERN C=CCCO[C@@H](C)C(=O)N1CCCC[C@@H]1c1nc2ccccc2s1 ZINC000069331364 1050068751 /nfs/dbraw/zinc/06/87/51/1050068751.db2.gz MNFLKHUYWSLCKB-GOEBONIOSA-N 0 0 344.480 4.331 10 30 EIEERN Brc1cccc(NC2=NC3(CS2)CCCCC3)c1 ZINC000053097691 214163636 /nfs/dbraw/zinc/16/36/36/214163636.db2.gz PKZKIEGEKBASKR-UHFFFAOYSA-N 0 0 325.275 4.476 10 30 EIEERN N#C[C@@H]1CCCCC[C@@H]1Nc1ccccc1I ZINC000054824724 214256798 /nfs/dbraw/zinc/25/67/98/214256798.db2.gz HBWWMWHVOOZVFR-AAEUAGOBSA-N 0 0 340.208 4.176 10 30 EIEERN CCS[C@@H](C)CC1CC(=O)C(C(C)=NOC/C=C/Cl)C(=O)C1 ZINC000100222879 219094891 /nfs/dbraw/zinc/09/48/91/219094891.db2.gz YFVJEPZJOFFBPS-LSVKSOTRSA-N 0 0 345.892 4.454 10 30 in-vitro EIEERN CCN1C(=O)/C(=C/c2ccccc2O)S/C1=N\c1ccc(C)cc1 ZINC000003983305 210096725 /nfs/dbraw/zinc/09/67/25/210096725.db2.gz ULDYUPSFWIVPKL-QTBWCZOLSA-N 0 0 338.432 4.325 10 30 EIEERN CS(=O)(=O)c1ccc(Oc2ccc(Cl)c(Cl)c2)c(C#N)c1 ZINC000003611744 210066110 /nfs/dbraw/zinc/06/61/10/210066110.db2.gz ZDDDJPYIMUKJFD-UHFFFAOYSA-N 0 0 342.203 4.061 10 30 EIEERN Cc1nn(-c2ccccc2)c(N)c1N=Nc1ccc2ccccc2c1 ZINC000103429461 219298049 /nfs/dbraw/zinc/29/80/49/219298049.db2.gz LCZLPABFFJGMSK-DJFICNOQSA-N 0 0 327.391 4.481 10 30 EIEERN Cc1c(C(=O)OC(C)C)oc2c1C(=NNc1ccc(F)cc1)CCC2 ZINC000040823945 213390133 /nfs/dbraw/zinc/39/01/33/213390133.db2.gz MPTCDDJFHFNZGG-PXLXIMEGSA-N 0 0 344.386 4.445 10 30 EIEERN Cc1sc(N=NCc2c[nH]c3ccccc23)nc1-c1ccccc1 ZINC000040570760 213352392 /nfs/dbraw/zinc/35/23/92/213352392.db2.gz CNXAYUYXNKGHLH-CIAFOILYSA-N 0 0 332.432 4.468 10 30 EIEERN COc1ccc([C@H](C#N)Nc2ccccc2C)cc1Br ZINC000038052222 213198733 /nfs/dbraw/zinc/19/87/33/213198733.db2.gz CMJWHAXWRVSOLS-HNNXBMFYSA-N 0 0 331.213 4.443 10 30 EIEERN COc1ccc([C@H](C#N)Nc2cccc(F)c2)cc1Br ZINC000038052215 213198155 /nfs/dbraw/zinc/19/81/55/213198155.db2.gz BLEJHXOHMXEJIQ-AWEZNQCLSA-N 0 0 335.176 4.274 10 30 EIEERN N#C[C@H](NCc1cccs1)c1cc(Br)ccc1F ZINC000037939583 213175399 /nfs/dbraw/zinc/17/53/99/213175399.db2.gz XYDZCVXMLBIOOG-ZDUSSCGKSA-N 0 0 325.206 4.004 10 30 EIEERN N#Cc1ccc(Cl)cc1NC(=O)c1csc(Br)c1 ZINC000037844493 213169530 /nfs/dbraw/zinc/16/95/30/213169530.db2.gz QVYPGYQKYQZUFT-UHFFFAOYSA-N 0 0 341.617 4.288 10 30 EIEERN CC(C)c1ccc(/C=C\C(=O)c2ccc(OS(C)(=O)=O)cc2)cc1 ZINC000034738095 212985108 /nfs/dbraw/zinc/98/51/08/212985108.db2.gz YSOIUAUGEVHNLW-MLPAPPSSSA-N 0 0 344.432 4.045 10 30 EIEERN COc1ccc2c(c1)CCC2=NOC(=O)Nc1ccc(Cl)cc1 ZINC000034107173 212974514 /nfs/dbraw/zinc/97/45/14/212974514.db2.gz WDLRLLAYQPBIOA-CAPFRKAQSA-N 0 0 330.771 4.248 10 30 EIEERN C#CCOC(=O)c1ccc2[nH]c(-c3cc(Cl)ccc3Cl)nc2c1 ZINC000226236096 242091731 /nfs/dbraw/zinc/09/17/31/242091731.db2.gz ZTKOYXLQYFVRLC-UHFFFAOYSA-N 0 0 345.185 4.327 10 30 EIEERN CN1C(=O)/C(=C/c2ccc(Cl)cc2)S/C1=N\c1ccc(O)cc1 ZINC000016904522 211940284 /nfs/dbraw/zinc/94/02/84/211940284.db2.gz NOMAKHHSGRLSOQ-VUDPKCRPSA-N 0 0 344.823 4.279 10 30 EIEERN Cn1ccc(C(=O)/C=C/c2ccc(COc3cccc(Cl)c3)o2)n1 ZINC000008512226 257837835 /nfs/dbraw/zinc/83/78/35/257837835.db2.gz YUUVXWXGQNTJPL-BQYQJAHWSA-N 0 0 342.782 4.142 10 30 EIEERN N#Cc1c2c(sc1N1C(=O)Nc3ccccc3N1O)CCCCC2 ZINC000000184578 135646518 /nfs/dbraw/zinc/64/65/18/135646518.db2.gz BRMALTVAHXYZJC-UHFFFAOYSA-N 0 0 340.408 4.051 10 30 EIEERN C/C(=C\[C@@H]1CC(C)=CC(=O)O1)CCC[C@@H](C)C1=CC(=O)C(C)(C)O1 ZINC000015193873 518437939 /nfs/dbraw/zinc/43/79/39/518437939.db2.gz AVYLUTSPDMUJIF-LXUUZPSESA-N 0 0 332.440 4.263 10 30 biogenic EIEERN C[C@H](NC(=O)N[C@@H]1CCC[C@H](C(F)(F)F)C1)c1ccc(C#N)cc1 ZINC000042323411 525091435 /nfs/dbraw/zinc/09/14/35/525091435.db2.gz NHABIGXCVWNRIX-TUKIKUTGSA-N 0 0 339.361 4.040 10 30 EIEERN O=C(/C=C/c1ccco1)c1cc2c(cc1Br)OCCCO2 ZINC000005945189 563555029 /nfs/dbraw/zinc/55/50/29/563555029.db2.gz GSPUYKYTTLHHNC-SNAWJCMRSA-N 0 0 349.180 4.100 10 30 EIEERN CCCc1ccc(C#N)c(SCc2nnc(-c3ccccc3)o2)n1 ZINC000005585173 564005944 /nfs/dbraw/zinc/00/59/44/564005944.db2.gz XKNRCZGXHWTEQY-UHFFFAOYSA-N 0 0 336.420 4.248 10 30 EIEERN C[C@@H]1CO[C@H](c2ccccc2Cl)CN1C(=O)C1(C#N)CCCCC1 ZINC000110517225 1023273465 /nfs/dbraw/zinc/27/34/65/1023273465.db2.gz KVTDDMHOMPWONH-PBHICJAKSA-N 0 0 346.858 4.102 10 30 EIEERN C=C[C@H](CC(=O)N1CCC[C@@H](c2nccs2)C1)c1ccccc1 ZINC000128607925 1031746767 /nfs/dbraw/zinc/74/67/67/1031746767.db2.gz GBLRBLZQNUGAJN-NVXWUHKLSA-N 0 0 326.465 4.209 10 30 EIEERN N#CCSc1cccc(C(=O)N2CC=C(c3cccs3)CC2)c1 ZINC000079523149 1046244541 /nfs/dbraw/zinc/24/45/41/1046244541.db2.gz VZNIQLFCYGZVRB-UHFFFAOYSA-N 0 0 340.473 4.293 10 30 EIEERN CC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H]1C[C@@H]1c1ccccc1 ZINC000098055441 219075504 /nfs/dbraw/zinc/07/55/04/219075504.db2.gz UZPYAKQOLYAZDE-WCOBSMKMSA-N 0 0 340.339 4.095 10 30 EIEERN C=CCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000103546834 219313634 /nfs/dbraw/zinc/31/36/34/219313634.db2.gz SCLPYRSSWDKFEM-UHFFFAOYSA-N 0 0 340.132 4.293 10 30 EIEERN COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000103538304 219313135 /nfs/dbraw/zinc/31/31/35/219313135.db2.gz HQWXZFDPHRTMET-UHFFFAOYSA-N 0 0 346.111 4.074 10 30 EIEERN C=CCNc1ncnc(Nc2cc(Cl)ccc2Cl)c1[N+](=O)[O-] ZINC000040598706 213356026 /nfs/dbraw/zinc/35/60/26/213356026.db2.gz JPEBLHKEHMDWFW-UHFFFAOYSA-N 0 0 340.170 4.033 10 30 EIEERN C=CCN(CC=C)C(=O)Cn1c(/C=C/c2ccco2)nc2ccccc21 ZINC000040238722 213284336 /nfs/dbraw/zinc/28/43/36/213284336.db2.gz ZXWBIDDPIZFNCU-VAWYXSNFSA-N 0 0 347.418 4.000 10 30 EIEERN COc1ccc([C@@H](C#N)Nc2ccccc2C)cc1Br ZINC000038052223 213197909 /nfs/dbraw/zinc/19/79/09/213197909.db2.gz CMJWHAXWRVSOLS-OAHLLOKOSA-N 0 0 331.213 4.443 10 30 EIEERN N#C[C@@H](NCc1cccs1)c1ccc(F)c(Br)c1 ZINC000037939586 213174790 /nfs/dbraw/zinc/17/47/90/213174790.db2.gz FKHXFSAAFSRWMN-CYBMUJFWSA-N 0 0 325.206 4.004 10 30 EIEERN COc1cc(Br)c(C(=O)/C=C/c2ccccc2)cc1OC ZINC000005320459 563526392 /nfs/dbraw/zinc/52/63/92/563526392.db2.gz LDGRNSCVDMVLBZ-CMDGGOBGSA-N 0 0 347.208 4.362 10 30 EIEERN C#CCOC(=O)c1ccc2[nH]c(-c3ccc(Cl)cc3Cl)nc2c1 ZINC000226235972 242090617 /nfs/dbraw/zinc/09/06/17/242090617.db2.gz JGUUEUQSYSRTNM-UHFFFAOYSA-N 0 0 345.185 4.327 10 30 EIEERN Clc1ccccc1/C=N\N1CCN(Cc2ccccc2Cl)CC1 ZINC000019771513 212062989 /nfs/dbraw/zinc/06/29/89/212062989.db2.gz ATINJQLEUWXRMA-BKUYFWCQSA-N 0 0 348.277 4.145 10 30 EIEERN N#CCCN(C(=O)c1ccc(F)cc1Br)c1ccccc1 ZINC000019477678 212030944 /nfs/dbraw/zinc/03/09/44/212030944.db2.gz XDJJSQOERYQNCS-UHFFFAOYSA-N 0 0 347.187 4.149 10 30 EIEERN F[C@H](C(F)(F)F)C(F)(F)COCC(F)(F)[C@H](F)C(F)(F)F ZINC000078067970 217017122 /nfs/dbraw/zinc/01/71/22/217017122.db2.gz NZTJEUOBZCMJEU-IMJSIDKUSA-N 0 0 346.111 4.074 10 30 EIEERN CN1C(=O)/C(=C/c2c[nH]c3ccccc23)S/C1=N\c1ccc(O)cc1 ZINC000016904534 211940410 /nfs/dbraw/zinc/94/04/10/211940410.db2.gz HXHFVOHLSRPDNY-HDRGVUIASA-N 0 0 349.415 4.107 10 30 EIEERN C=CCOc1cccc(NC(=O)c2ccc(OCC)cc2OCC)c1 ZINC000014783788 211762781 /nfs/dbraw/zinc/76/27/81/211762781.db2.gz AZUNDNRDEVAQJV-UHFFFAOYSA-N 0 0 341.407 4.301 10 30 EIEERN Cc1ccc(/C=N\n2cnnc2SCc2ccccc2Cl)o1 ZINC000033346367 525965967 /nfs/dbraw/zinc/96/59/67/525965967.db2.gz WQGFKUQZMIRGRN-LSCVHKIXSA-N 0 0 332.816 4.007 10 30 EIEERN O=C(O/N=C(/c1ccccc1)c1ccncc1)c1ccccc1Cl ZINC000000208786 526412977 /nfs/dbraw/zinc/41/29/77/526412977.db2.gz UQAKAWNXRNJZLI-PYCFMQQDSA-N 0 0 336.778 4.344 10 30 EIEERN C=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)/C=C\SC)[C@@H]2C ZINC000025723700 560090989 /nfs/dbraw/zinc/09/09/89/560090989.db2.gz OHANKWLYFDFHOJ-RFTFGCRPSA-N 0 0 334.481 4.303 10 30 biogenic,in-vitro EIEERN C#C[C@]1(O)CC[C@H]2[C@@H]3[C@@H](C)CC4=C(CC=C(OC)C4)[C@H]3CC[C@@]21C ZINC000077286619 564064389 /nfs/dbraw/zinc/06/43/89/564064389.db2.gz ONIHVXGVUPKWSJ-VSGLFHGJSA-N 0 0 326.480 4.454 10 30 in-vitro EIEERN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21CC[C@@H](O)O1 ZINC000077291620 564134171 /nfs/dbraw/zinc/13/41/71/564134171.db2.gz GCPALHVCPNEJKY-LFCPWCDWSA-N 0 0 344.495 4.386 10 30 in-vitro EIEERN N#Cc1cnc(C(F)(F)C(F)(F)F)c(C(F)(F)C(F)(F)F)c1 ZINC000097949905 219063647 /nfs/dbraw/zinc/06/36/47/219063647.db2.gz HZVAXUUHQHYXGV-UHFFFAOYSA-N 0 0 340.120 4.261 10 30 EIEERN CCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1 ZINC000100405483 219098288 /nfs/dbraw/zinc/09/82/88/219098288.db2.gz IHVJTNVPJOUGKQ-SFHVURJKSA-N 0 0 329.440 4.332 10 30 EIEERN O=C(c1ccccc1)c1ccc(/N=C/c2ccc3c(c2)OCO3)cc1 ZINC000100430424 219099144 /nfs/dbraw/zinc/09/91/44/219099144.db2.gz GTSXTQTXYWLQAL-LPYMAVHISA-N 0 0 329.355 4.397 10 30 EIEERN Cc1cc2c3c(c1)[C@H](C)CC(C)(C)N3C(=O)/C2=N\c1ccc(O)cc1 ZINC000101764120 219162857 /nfs/dbraw/zinc/16/28/57/219162857.db2.gz BWMZYJIGHXDPMT-LKOLJXARSA-N 0 0 334.419 4.454 10 30 EIEERN CC(F)(F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000103538115 219313210 /nfs/dbraw/zinc/31/32/10/219313210.db2.gz JZRCHEYOBZTUJP-UHFFFAOYSA-N 0 0 328.121 4.474 10 30 EIEERN N#Cc1c(Cl)n(-c2cccc(Br)c2)nc1C(F)F ZINC000104270555 219368427 /nfs/dbraw/zinc/36/84/27/219368427.db2.gz KNPLVUVHDOYMIJ-UHFFFAOYSA-N 0 0 332.535 4.097 10 30 EIEERN C=CCNC(=O)CCCOc1ccc(C(C)C)cc1Br ZINC000040948493 213402192 /nfs/dbraw/zinc/40/21/92/213402192.db2.gz XDBPSVNZYZBDPM-UHFFFAOYSA-N 0 0 340.261 4.034 10 30 EIEERN CCOC(=O)c1cnc2c(C#N)cccc2c1Nc1ccc(OC)cc1 ZINC000040308783 213291391 /nfs/dbraw/zinc/29/13/91/213291391.db2.gz XPEVRPKIOUBKMU-UHFFFAOYSA-N 0 0 347.374 4.035 10 30 EIEERN C=C(C)C(=O)NCCCCCc1nc2ccccc2n1CCCC ZINC000040219732 213283009 /nfs/dbraw/zinc/28/30/09/213283009.db2.gz QZLJPVJFYLSMNK-UHFFFAOYSA-N 0 0 327.472 4.242 10 30 EIEERN C=C(C)C(=O)NCc1nc2ccccc2n1Cc1c(C)cc(C)cc1C ZINC000040194181 213280428 /nfs/dbraw/zinc/28/04/28/213280428.db2.gz YBMMLVGZFFOFLT-UHFFFAOYSA-N 0 0 347.462 4.202 10 30 EIEERN C#CCOC(=O)/C=C/c1ccc(-c2ccc(Br)cc2C)o1 ZINC000226256519 242092984 /nfs/dbraw/zinc/09/29/84/242092984.db2.gz PERGYIZXEMZDNM-RMKNXTFCSA-N 0 0 345.192 4.207 10 30 EIEERN N#CCCN(C(=O)c1ccc(Br)s1)c1ccccc1 ZINC000019482686 212031837 /nfs/dbraw/zinc/03/18/37/212031837.db2.gz HVNSXEHZXYJFHZ-UHFFFAOYSA-N 0 0 335.226 4.071 10 30 EIEERN C[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]32)C/C1=N\N ZINC000118919509 221204043 /nfs/dbraw/zinc/20/40/43/221204043.db2.gz BQTJGNTXJNEPFQ-QFHOGLJSSA-N 0 0 332.532 4.341 10 30 EIEERN C=CCCCCCCCCCCC[C@H](O)C[C@@H](CO)OC(C)=O ZINC000015270192 518700825 /nfs/dbraw/zinc/70/08/25/518700825.db2.gz LUIGTZGBXWZJAX-OALUTQOASA-N 0 0 328.493 4.139 10 30 endogenous,in-man EIEERN CC(C)NC(=CC(O)(C(F)(F)F)C(F)(F)F)c1ccccc1 ZINC000004243236 519387579 /nfs/dbraw/zinc/38/75/79/519387579.db2.gz AENNWZZWTXDINQ-SRZZPIQSSA-N 0 0 327.268 4.130 10 30 EIEERN Cc1ccc(-c2csc([N-][NH+]=Cc3ccc(N(C)C)cc3)n2)cc1 ZINC000033394579 525779630 /nfs/dbraw/zinc/77/96/30/525779630.db2.gz UCUIKXYYEKJPII-NDENLUEZSA-N 0 0 336.464 4.052 10 30 EIEERN COC(=O)c1ccc(Br)c(/C=C/C(=O)c2ccccc2)c1 ZINC000206865775 536607901 /nfs/dbraw/zinc/60/79/01/536607901.db2.gz DTJHPMBCHZWNFK-CSKARUKUSA-N 0 0 345.192 4.132 10 30 EIEERN CC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000000002142 563211340 /nfs/dbraw/zinc/21/13/40/563211340.db2.gz DJPZSBANTAQNFN-OLGWUGKESA-N 0 0 330.468 4.450 10 30 in-vitro EIEERN COc1cccc(/C=N/c2ccc3nc(SC)sc3c2)c1O ZINC000005514871 563536076 /nfs/dbraw/zinc/53/60/76/563536076.db2.gz BYUHKKCEMCCQKR-RQZCQDPDSA-N 0 0 330.434 4.483 10 30 EIEERN CC#CCCC(=O)CCN(Cc1ccccc1)C(=O)OC(C)(C)C ZINC000685960398 564177115 /nfs/dbraw/zinc/17/71/15/564177115.db2.gz IUBMBKDPQLRFLG-UHFFFAOYSA-N 0 0 329.440 4.186 10 30 EIEERN C[C@H]1c2ccccc2O[C@@H]1C(=O)Nc1ccccc1SCCC#N ZINC000117658131 1031172506 /nfs/dbraw/zinc/17/25/06/1031172506.db2.gz RJPZFOKFNPKWMW-UGSOOPFHSA-N 0 0 338.432 4.196 10 30 EIEERN COc1cccc([C@@H](C#N)C(=O)c2sccc2Br)c1 ZINC000104301266 219372926 /nfs/dbraw/zinc/37/29/26/219372926.db2.gz FJLVCGJFOHPVGK-LLVKDONJSA-N 0 0 336.210 4.009 10 30 EIEERN C[C@H]1C[C@H]1C#C[C@@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21 ZINC000022063106 212274542 /nfs/dbraw/zinc/27/45/42/212274542.db2.gz VTRDGEWILKMMRP-ATEUNZGCSA-N 0 0 329.705 4.319 10 30 in-vitro EIEERN CCC(N=Nc1ccccc1[N+](=O)[O-])c1ccc(OC(F)F)cc1 ZINC000005415105 210459423 /nfs/dbraw/zinc/45/94/23/210459423.db2.gz NDKCFUDIGXHTST-CPNJWEJPSA-N 0 0 335.310 4.422 10 30 EIEERN CCC(=[NH+][N-]c1ccc(F)cc1)c1ccc(N2CCOCC2)c(F)c1 ZINC000020551518 520176624 /nfs/dbraw/zinc/17/66/24/520176624.db2.gz NDHPXXUXECWCRA-NKFKGCMQSA-N 0 0 345.393 4.028 10 30 EIEERN COc1ccc(-c2csc(N=NCc3ccccc3Cl)n2)cc1 ZINC000033428827 523159762 /nfs/dbraw/zinc/15/97/62/523159762.db2.gz SEDUZIIUMXSMRA-GRSHGNNSSA-N 0 0 343.839 4.340 10 30 EIEERN COc1cccc(CN=Nc2nc(-c3ccc(C)cc3C)cs2)c1 ZINC000033930880 525775727 /nfs/dbraw/zinc/77/57/27/525775727.db2.gz VUULVBJFNSRUGL-JAIQZWGSSA-N 0 0 337.448 4.303 10 30 EIEERN FC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)[C@]1(F)OC1(F)F ZINC000100476775 564066127 /nfs/dbraw/zinc/06/61/27/564066127.db2.gz QXRXEKRXJBALES-BYPYZUCNSA-N 0 0 332.496 4.013 10 30 EIEERN OCC#Cc1ccc(CSc2cccc(Br)c2)s1 ZINC000055309100 214305145 /nfs/dbraw/zinc/30/51/45/214305145.db2.gz XNYOWSVKKFKYGX-UHFFFAOYSA-N 0 0 339.279 4.147 10 30 EIEERN CC(=C\c1ccccc1)/C=N\c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000103712367 219321168 /nfs/dbraw/zinc/32/11/68/219321168.db2.gz YBWCPSCAAJZPFI-PYWQDHHFSA-N 0 0 331.419 4.290 10 30 EIEERN CCCn1c2ccc(C)cc2c2nnc(N=NCc3ccccc3)nc21 ZINC000040827497 213391456 /nfs/dbraw/zinc/39/14/56/213391456.db2.gz SDAFXCODMLGLMR-FYJGNVAPSA-N 0 0 344.422 4.144 10 30 EIEERN O=C(O/N=C/c1c(Cl)cccc1Cl)c1cccnc1Cl ZINC000000165188 209460206 /nfs/dbraw/zinc/46/02/06/209460206.db2.gz REFPJAYCACCSMH-CNHKJKLMSA-N 0 0 329.570 4.233 10 30 EIEERN C[C@@H]1C[C@@H]1C#C[C@@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21 ZINC000022063096 212274121 /nfs/dbraw/zinc/27/41/21/212274121.db2.gz VTRDGEWILKMMRP-TVLCNXBWSA-N 0 0 329.705 4.319 10 30 in-vitro EIEERN Cc1ccc(CN2CCN(/N=C/c3cccc(Cl)c3)CC2)c(C)c1 ZINC000019791050 212067778 /nfs/dbraw/zinc/06/77/78/212067778.db2.gz JJWHTBQHMIFFKB-HYARGMPZSA-N 0 0 341.886 4.109 10 30 EIEERN CC(C)(C)c1ccc(CN=NC(=S)NCc2ccccc2)cc1 ZINC000033413823 519012941 /nfs/dbraw/zinc/01/29/41/519012941.db2.gz WXKKXAMHSBCZEU-STZFKDTASA-N 0 0 325.481 4.394 10 30 EIEERN CCCCc1ccc(C(C)N=Nc2ncc(Br)cn2)cc1 ZINC000005298639 521268757 /nfs/dbraw/zinc/26/87/57/521268757.db2.gz HUDGGJKIZJUVOY-UDWIEESQSA-N 0 0 347.260 4.418 10 30 EIEERN CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@]4(C)[C@H]3CC[C@]12C ZINC000004217712 560197454 /nfs/dbraw/zinc/19/74/54/560197454.db2.gz MXTKBLVVTKERGO-ZKHIMWLXSA-N 0 0 330.468 4.450 10 30 in-vitro EIEERN CC(=O)O[C@@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C ZINC000001683142 563403196 /nfs/dbraw/zinc/40/31/96/563403196.db2.gz SDLIPEORADMQOU-OLGWUGKESA-N 0 0 326.436 4.002 10 30 EIEERN CCN(CC)C1=N/C(=C/c2ccc(Cl)cc2Cl)C(=O)S1 ZINC000005715106 563547041 /nfs/dbraw/zinc/54/70/41/563547041.db2.gz ZNPQJYHEWGZRLV-KPKJPENVSA-N 0 0 329.252 4.306 10 30 EIEERN N#Cc1ccc(C(F)(F)F)c(NC[C@@H]2CC(=O)Nc3ccccc32)c1 ZINC000128034217 1026898353 /nfs/dbraw/zinc/89/83/53/1026898353.db2.gz WXZKYWMQDGWQOE-LBPRGKRZSA-N 0 0 345.324 4.115 10 30 EIEERN CC(C)(C)c1ccc(C=NN2C(=S)N=NC2c2cccs2)cc1 ZINC000101484341 219129009 /nfs/dbraw/zinc/12/90/09/219129009.db2.gz TWHKOJHIGFPAMC-WQRHYEAKSA-N 0 0 342.493 4.475 10 30 EIEERN CCCCCCCn1c(CCCNC(=O)CC)nc2ccccc21 ZINC000102145463 219186941 /nfs/dbraw/zinc/18/69/41/219186941.db2.gz LCMCCSWNGMSIFD-UHFFFAOYSA-N 0 0 329.488 4.466 10 30 EIEERN CCOC(=O)c1oc2c(c1C)C(=NNc1ccc(F)cc1)CCC2 ZINC000040823943 213390457 /nfs/dbraw/zinc/39/04/57/213390457.db2.gz KJNBLXGNHXFTGL-KGENOOAVSA-N 0 0 330.359 4.056 10 30 EIEERN CCCOC(=O)c1oc2c(c1C)C(=NNc1ccc(F)cc1)CCC2 ZINC000040823944 213389819 /nfs/dbraw/zinc/38/98/19/213389819.db2.gz LGHPENHPPMWTCN-PXLXIMEGSA-N 0 0 344.386 4.446 10 30 EIEERN C=CCn1nc(Cc2ccc(Cl)c(Cl)c2)c2ccccc2c1=O ZINC000040762459 213384709 /nfs/dbraw/zinc/38/47/09/213384709.db2.gz FOILBHVCIRVGOW-UHFFFAOYSA-N 0 0 345.229 4.480 10 30 EIEERN CCOC(=O)c1cnc2c(C#N)cccc2c1Nc1ccc(F)cc1 ZINC000040308795 213291114 /nfs/dbraw/zinc/29/11/14/213291114.db2.gz ZIKQYKFERNOGAY-UHFFFAOYSA-N 0 0 335.338 4.166 10 30 EIEERN C=C(C)Cn1c(CNC(=O)c2ccc(C)cc2C)nc2ccccc21 ZINC000040276201 213286751 /nfs/dbraw/zinc/28/67/51/213286751.db2.gz FNBZNKGSTQPFPB-UHFFFAOYSA-N 0 0 333.435 4.159 10 30 EIEERN CCNC1=C(c2cc(Cl)ccn2)C(=O)[C@H](c2ccccc2Cl)O1 ZINC000039127583 213231658 /nfs/dbraw/zinc/23/16/58/213231658.db2.gz NYMAXVQZVNHOIL-INIZCTEOSA-N 0 0 349.217 4.007 10 30 EIEERN COc1ccc([C@@H](C#N)NC2CCCCCC2)cc1Br ZINC000038052316 213198170 /nfs/dbraw/zinc/19/81/70/213198170.db2.gz HLUCLCVQSRSRJX-OAHLLOKOSA-N 0 0 337.261 4.335 10 30 EIEERN C=CCNC(=O)c1csc(-c2ccc(OCCC)cc2Cl)n1 ZINC000034713154 212984705 /nfs/dbraw/zinc/98/47/05/212984705.db2.gz IRBRKRXOQKMRBA-UHFFFAOYSA-N 0 0 336.844 4.168 10 30 EIEERN C[C@@H]1C[C@H]1C#C[C@@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21 ZINC000022063103 212274380 /nfs/dbraw/zinc/27/43/80/212274380.db2.gz VTRDGEWILKMMRP-RFXMVYNHSA-N 0 0 329.705 4.319 10 30 in-vitro EIEERN COc1ccccc1NC(=O)c1ccccc1-c1ccccc1C#N ZINC000078947666 217154766 /nfs/dbraw/zinc/15/47/66/217154766.db2.gz OZOTVXYMTKTRFE-UHFFFAOYSA-N 0 0 328.371 4.486 10 30 EIEERN CC(=O)C(=NNc1cccc(Cl)c1)N1CCCc2ccccc21 ZINC000006511058 519353404 /nfs/dbraw/zinc/35/34/04/519353404.db2.gz SAGCDFMQQSXWBB-DYTRJAOYSA-N 0 0 327.815 4.107 10 30 EIEERN Nc1ccc(C(=O)O/C(=N/C2CCCCC2)NC2CCCCC2)cc1 ZINC000003898503 527474884 /nfs/dbraw/zinc/47/48/84/527474884.db2.gz CSFXXCPDCJQNJH-UHFFFAOYSA-N 0 0 343.471 4.037 10 30 EIEERN COc1ccc(Br)cc1C=NN=c1[nH]c2ccccc2o1 ZINC000005661767 563544061 /nfs/dbraw/zinc/54/40/61/563544061.db2.gz DNMBYKDFNCJEHM-RQZCQDPDSA-N 0 0 346.184 4.045 10 30 EIEERN CC(C)(C)OC(=O)Nc1ccc(C#Cc2ccccc2F)cc1N ZINC000095496247 564066241 /nfs/dbraw/zinc/06/62/41/564066241.db2.gz KDLSEYSOZMTFGE-UHFFFAOYSA-N 0 0 326.371 4.155 10 30 EIEERN C=CCCCCCCCCCCC[C@@H](C[C@@H](O)CO)OC(C)=O ZINC000015270200 564149196 /nfs/dbraw/zinc/14/91/96/564149196.db2.gz MFLWBVVCOWPUBA-MOPGFXCFSA-N 0 0 328.493 4.139 10 30 endogenous,in-man EIEERN Cc1ccc(C#N)cc1NC(=O)N1CC=C(c2ccccc2F)CC1 ZINC000123183315 1056151396 /nfs/dbraw/zinc/15/13/96/1056151396.db2.gz FLJIOAGSEDDQKM-UHFFFAOYSA-N 0 0 335.382 4.327 10 30 EIEERN CCOC(=O)c1ccc(/N=C\c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000100199489 219094321 /nfs/dbraw/zinc/09/43/21/219094321.db2.gz XRNHKCJUYRHUBB-ZDLGFXPLSA-N 0 0 332.743 4.176 10 30 EIEERN COc1ccc([C@H](C#N)Nc2ccc(C)cc2)cc1Br ZINC000038052202 213198612 /nfs/dbraw/zinc/19/86/12/213198612.db2.gz JLBOOTJSDUJBRM-HNNXBMFYSA-N 0 0 331.213 4.443 10 30 EIEERN C[C@@H]1CN=C(Nc2ccc(Br)cc2C(F)(F)F)S1 ZINC000037519013 213152835 /nfs/dbraw/zinc/15/28/35/213152835.db2.gz UYGBCTLYTYMUPF-ZCFIWIBFSA-N 0 0 339.180 4.180 10 30 EIEERN CC(C)n1cc(Br)cc1C(=O)Nc1sccc1C#N ZINC000037843535 213169957 /nfs/dbraw/zinc/16/99/57/213169957.db2.gz IZPPCQPADWFUSE-UHFFFAOYSA-N 0 0 338.230 4.017 10 30 EIEERN COc1ccc(C(=O)/C=C/c2cccc(Cl)c2)c(OC)c1OC ZINC000027518431 212560820 /nfs/dbraw/zinc/56/08/20/212560820.db2.gz RVVUQVAYCYQPSI-VQHVLOKHSA-N 0 0 332.783 4.262 10 30 EIEERN C#CCOC(=O)/C=C/c1ccc(-c2ccc(C)cc2Br)o1 ZINC000226256627 242092709 /nfs/dbraw/zinc/09/27/09/242092709.db2.gz DMAYABYYVXWNTJ-RMKNXTFCSA-N 0 0 345.192 4.207 10 30 EIEERN CCCC(=O)Nc1c(C)cc2nc(N=NC(C)CC)sc2c1C ZINC000078397675 217048090 /nfs/dbraw/zinc/04/80/90/217048090.db2.gz XXMSITFQSNJJPI-RGVLZGJSSA-N 0 0 332.473 4.271 10 30 EIEERN CCN1C(=O)/C(=C/c2cccs2)S/C1=N\c1ccc(O)cc1 ZINC000016904376 211940388 /nfs/dbraw/zinc/94/03/88/211940388.db2.gz VYOYSSKKRYIVHZ-IAENUNMASA-N 0 0 330.434 4.078 10 30 EIEERN COc1ccc2ccccc2c1C=NN=c1[nH]c2ccccc2s1 ZINC000005614673 210500823 /nfs/dbraw/zinc/50/08/23/210500823.db2.gz AFCVTJCHRCYTGE-NDENLUEZSA-N 0 0 333.416 4.326 10 30 EIEERN Fc1cccc(Cl)c1/C=N\n1cnnc1SCc1ccccc1 ZINC000033289700 526389679 /nfs/dbraw/zinc/38/96/79/526389679.db2.gz PZMDYWCYVQXDRI-UKWGHVSLSA-N 0 0 346.818 4.245 10 30 EIEERN COc1cc2c(cc1C)/C(=N/OC(=O)c1ccccc1F)CCC2 ZINC000016102355 563803617 /nfs/dbraw/zinc/80/36/17/563803617.db2.gz SFUGZGFVPJVWAE-HEHNFIMWSA-N 0 0 327.355 4.040 10 30 EIEERN O=C(CCCOc1ccc(Cl)cc1Cl)O/N=C/c1ccco1 ZINC000017071492 563834625 /nfs/dbraw/zinc/83/46/25/563834625.db2.gz PCZOWXFWZXMNND-VCHYOVAHSA-N 0 0 342.178 4.323 10 30 EIEERN