smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Fc1c2nc(C(F)(F)F)[nH]c2ccc1C(F)(F)F ZINC000258839609 1119025766 /nfs/dbraw/zinc/02/57/66/1119025766.db2.gz WDHMTKUAJARUEJ-UHFFFAOYSA-N 0 0 272.123 3.740 40 30 CHEBRN CC1=NC(=N)S/C1=N\Nc1ccc(C(F)(F)F)cc1 ZINC000111910369 1122489500 /nfs/dbraw/zinc/48/95/00/1122489500.db2.gz VLHXDYPVUWRALB-MKFXDKAFSA-N 0 0 286.282 3.573 40 30 CHEBRN O=[N+]([O-])c1ccc(NN=Cc2ccc(Cl)s2)cc1 ZINC000408967459 230410896 /nfs/dbraw/zinc/41/08/96/230410896.db2.gz RTBGBXJPEMYUIA-NTUHNPAUSA-N 0 0 281.724 3.756 40 30 CHEBRN C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1[C@@H]1O[C@@H]1C2=O ZINC000119351471 230394320 /nfs/dbraw/zinc/39/43/20/230394320.db2.gz JORKPPZTZOSXIM-VUQMIYBYSA-N 0 0 288.431 3.976 40 30 CHEBRN C[C@@]12CC=C3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(C)O ZINC000263605195 230402032 /nfs/dbraw/zinc/40/20/32/230402032.db2.gz PKRPUUPBMOSRJY-PKOFMYQESA-N 0 0 298.426 3.965 40 30 CHEBRN N#CCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F ZINC000002572598 169811680 /nfs/dbraw/zinc/81/16/80/169811680.db2.gz ZSUQCQIRAHYPPR-UHFFFAOYSA-N 0 0 273.098 3.963 40 30 CHEBRN CS/C(=N\C#N)S/C=C/C(=O)c1ccc(Cl)cc1 ZINC000100661926 185722699 /nfs/dbraw/zinc/72/26/99/185722699.db2.gz VQOLKYYMLBSEJT-SIKOUFMJSA-N 0 0 296.804 3.970 40 30 CHEBRN O=C1C=C[C@@H]2C(=C1)Oc1cc(O)ccc1[C@@H]2c1ccccc1 ZINC000104972758 186036273 /nfs/dbraw/zinc/03/62/73/186036273.db2.gz FXSRPTAPRMNVJN-DNVCBOLYSA-N 0 0 290.318 3.556 40 30 CHEBRN CN/N=C1\CC[C@@H]2[C@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C ZINC000105294460 186050397 /nfs/dbraw/zinc/05/03/97/186050397.db2.gz SBVFQTNRIXLYNI-WOTPKBCASA-N 0 0 298.430 3.824 40 30 CHEBRN COc1ccc(C(=O)C=CNc2ccc(C(C)=O)cc2)cc1 ZINC000100661994 541322488 /nfs/dbraw/zinc/32/24/88/541322488.db2.gz ULAXPQDRGLKDBN-QXMHVHEDSA-N 0 0 295.338 3.706 40 30 CHEBRN C=CCOC(=O)c1cccc(OCc2ccccc2C)c1 ZINC000216799724 189706607 /nfs/dbraw/zinc/70/66/07/189706607.db2.gz XKCJNQLOQJKESV-UHFFFAOYSA-N 0 0 282.339 3.917 40 30 CHEBRN Cc1ccc(Oc2c(N)cc(C#N)n2C(C)C)cc1 ZINC000225880373 189766616 /nfs/dbraw/zinc/76/66/16/189766616.db2.gz BYVWJKIXTZZTME-UHFFFAOYSA-N 0 0 255.321 3.624 40 30 CHEBRN N#Cc1cn(C(=O)/C=C/c2ccccc2)c2ccccc12 ZINC000226362231 189773781 /nfs/dbraw/zinc/77/37/81/189773781.db2.gz NACZJDJTACSEOX-ZHACJKMWSA-N 0 0 272.307 3.867 40 30 CHEBRN Cc1ccc(NC(=O)O/N=C/c2ccccc2)cc1 ZINC000000334473 169609459 /nfs/dbraw/zinc/60/94/59/169609459.db2.gz PWPYMHWLJMRLSL-LFIBNONCSA-N 0 0 254.289 3.578 40 30 CHEBRN COc1ccc([C@@H](C#N)CC(=O)c2ccccc2)cc1 ZINC000001597916 169722516 /nfs/dbraw/zinc/72/25/16/169722516.db2.gz IVFDCPLFZOXQFJ-OAHLLOKOSA-N 0 0 265.312 3.575 40 30 CHEBRN C=C(C)COc1ccc(/C=C/C(=O)OCCCC)cc1 ZINC000001695536 169744059 /nfs/dbraw/zinc/74/40/59/169744059.db2.gz WILFGFPSIZMKEF-DHZHZOJOSA-N 0 0 274.360 3.998 40 30 CHEBRN CN(CC#CCOc1ccc(Cl)cc1)c1ccccc1 ZINC000001743415 169753928 /nfs/dbraw/zinc/75/39/28/169753928.db2.gz UZWHWGYRQCZSLC-UHFFFAOYSA-N 0 0 285.774 3.859 40 30 CHEBRN C/C(=N\c1ccccc1O)c1cc2ccccc2oc1=O ZINC000004701588 170001512 /nfs/dbraw/zinc/00/15/12/170001512.db2.gz HPDJSPUVNWIIII-WOJGMQOQSA-N 0 0 279.295 3.639 40 30 CHEBRN O=C(/C=C/c1ccccc1)C(=O)/C=C\c1ccccc1 ZINC000004721555 170004938 /nfs/dbraw/zinc/00/49/38/170004938.db2.gz XCFBXZJFMURWRR-HEEUSZRZSA-N 0 0 262.308 3.551 40 30 CHEBRN C=C[C@@H](Oc1ccc(C=O)cc1OC)c1ccccc1 ZINC000004743597 170009855 /nfs/dbraw/zinc/00/98/55/170009855.db2.gz RRESLEIPSAWQKX-OAHLLOKOSA-N 0 0 268.312 3.814 40 30 CHEBRN COc1ccc2c(c1)[C@@]1(C)CCC[C@@](C)(C=O)[C@H]1CC2 ZINC000005004453 170053662 /nfs/dbraw/zinc/05/36/62/170053662.db2.gz XFBMUCKBDHHVRE-FGTMMUONSA-N 0 0 272.388 3.904 40 30 CHEBRN COc1ccc2c(c1)[C@@]1(C)CCC(=O)C(C)=C1CC2 ZINC000005004293 170053729 /nfs/dbraw/zinc/05/37/29/170053729.db2.gz DUTHEHGODNUBTO-KRWDZBQOSA-N 0 0 256.345 3.579 40 30 CHEBRN O=[N+]([O-])c1ccc(N=NC(Cl)c2ccccc2)cc1 ZINC000005052503 170061862 /nfs/dbraw/zinc/06/18/62/170061862.db2.gz JFDRODAOMXUGGM-SSZFMOIBSA-N 0 0 275.695 3.607 40 30 CHEBRN Cc1ccccc1/C=C/C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000005128193 170068736 /nfs/dbraw/zinc/06/87/36/170068736.db2.gz YRKQXIQAZKLKLD-DHZHZOJOSA-N 0 0 267.284 3.799 40 30 CHEBRN COC(=O)c1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1 ZINC000005128008 170068737 /nfs/dbraw/zinc/06/87/37/170068737.db2.gz XXOOCJANIAKHNK-KPKJPENVSA-N 0 0 280.323 3.678 40 30 CHEBRN Clc1ccc(NN=Cc2cccnc2)cc1Cl ZINC000005163091 170072662 /nfs/dbraw/zinc/07/26/62/170072662.db2.gz FCTGJWSLJZCETL-LZYBPNLTSA-N 0 0 266.131 3.834 40 30 CHEBRN CCC/C(=N\O)c1ccc(OCc2ccccc2)cc1O ZINC000005417180 170096853 /nfs/dbraw/zinc/09/68/53/170096853.db2.gz LKQWVHDDLVHBEA-FBMGVBCBSA-N 0 0 285.343 3.950 40 30 CHEBRN N#Cc1ccc([C@@H]2SCc3nc4ccccc4n32)cc1 ZINC000005545938 170111724 /nfs/dbraw/zinc/11/17/24/170111724.db2.gz QTXIUOCGAKXPES-INIZCTEOSA-N 0 0 277.352 3.702 40 30 CHEBRN CCOP(=O)(OCC)O/N=C(\SC)C(C)C ZINC000005575806 170115379 /nfs/dbraw/zinc/11/53/79/170115379.db2.gz CIRSLIHGWFFKBY-KTKRTIGZSA-N 0 0 269.303 3.517 40 30 CHEBRN CCOC(=O)/C(=C/c1ccc(C)cc1)C(=O)c1ccccc1 ZINC000005722785 170133087 /nfs/dbraw/zinc/13/30/87/170133087.db2.gz SBRNUMSZLQSFTC-GHRIWEEISA-N 0 0 294.350 3.824 40 30 CHEBRN O=C(/C=C\c1c[nH]c2ccccc12)c1ccccc1[N+](=O)[O-] ZINC000005765384 170138332 /nfs/dbraw/zinc/13/83/32/170138332.db2.gz JNNUTZGFJVOGBY-KTKRTIGZSA-N 0 0 292.294 3.972 40 30 CHEBRN CCOc1cc(C#N)cc(Br)c1OC(C)C ZINC000005953411 170161471 /nfs/dbraw/zinc/16/14/71/170161471.db2.gz HDACNCSPZRSHLP-UHFFFAOYSA-N 0 0 284.153 3.507 40 30 CHEBRN C=CCN(CC=C)C(=S)Nc1ccc(Cl)cc1 ZINC000006261998 170186129 /nfs/dbraw/zinc/18/61/29/170186129.db2.gz UMTGNNLMNKJICE-UHFFFAOYSA-N 0 0 266.797 3.711 40 30 CHEBRN Clc1ccc(Cl)c(NN=Cc2ccccn2)c1 ZINC000006283670 170188545 /nfs/dbraw/zinc/18/85/45/170188545.db2.gz GEMMKQARVKAXKD-LZYBPNLTSA-N 0 0 266.131 3.834 40 30 CHEBRN C=CCOc1ccc(CNc2ccc(OC)cc2)cc1OC ZINC000006320102 170191059 /nfs/dbraw/zinc/19/10/59/170191059.db2.gz JDQJCYLOJHHECO-UHFFFAOYSA-N 0 0 299.370 3.881 40 30 CHEBRN O/N=C(\c1ccccc1)c1ccc2c(c1)CCCC2 ZINC000006343887 170194507 /nfs/dbraw/zinc/19/45/07/170194507.db2.gz KHIHSKWOAZGKLP-ISLYRVAYSA-N 0 0 251.329 3.792 40 30 CHEBRN CC(=[NH+][N-]c1nc2ccccc2s1)c1cccc(N)c1 ZINC000006367942 170195686 /nfs/dbraw/zinc/19/56/86/170195686.db2.gz FXVHJKNCZUSYJH-VCHYOVAHSA-N 0 0 282.372 3.715 40 30 CHEBRN C[C@@](O)(C#Cc1ccccc1)c1nc2ccccc2s1 ZINC000006442015 170201818 /nfs/dbraw/zinc/20/18/18/170201818.db2.gz VFSCCYZXUILMBQ-QGZVFWFLSA-N 0 0 279.364 3.556 40 30 CHEBRN COc1cc(Cl)cc(/C=N/c2ccc(F)cc2)c1O ZINC000006453648 170202488 /nfs/dbraw/zinc/20/24/88/170202488.db2.gz VYDLXHJPDHSETI-CAOOACKPSA-N 0 0 279.698 3.944 40 30 CHEBRN Brc1ccc(C=NNc2ccccc2)s1 ZINC000006864322 170251178 /nfs/dbraw/zinc/25/11/78/170251178.db2.gz JJXWRFFIRQKISE-MDWZMJQESA-N 0 0 281.178 3.957 40 30 CHEBRN Cc1cccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000006867157 170251186 /nfs/dbraw/zinc/25/11/86/170251186.db2.gz BGHVPNCRFANDMU-CMDGGOBGSA-N 0 0 267.284 3.799 40 30 CHEBRN Cc1cccc(C)c1NC(=S)N/N=C/c1ccsc1 ZINC000007008008 170262067 /nfs/dbraw/zinc/26/20/67/170262067.db2.gz KKUVJUMVSQXHMS-OVCLIPMQSA-N 0 0 289.429 3.685 40 30 CHEBRN CC[C@H](C)Nc1oc(/C=C/c2ccccc2OC)nc1C#N ZINC000008326817 170331255 /nfs/dbraw/zinc/33/12/55/170331255.db2.gz UMMHCPIUCNJYKZ-VMPCVLLUSA-N 0 0 297.358 3.936 40 30 CHEBRN N#Cc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)c(F)c1 ZINC000014258271 170630125 /nfs/dbraw/zinc/63/01/25/170630125.db2.gz VOHGVBNQYPXSER-UHFFFAOYSA-N 0 0 292.672 3.742 40 30 CHEBRN COCCCC/C(=N/O)c1ccc(C(F)(F)F)cc1 ZINC000022007134 171348682 /nfs/dbraw/zinc/34/86/82/171348682.db2.gz UDCRPPVSQRFBKJ-ATVHPVEESA-N 0 0 275.270 3.700 40 30 CHEBRN O=C(/C=C\c1ccccc1)C(=O)/C=C\c1ccccc1 ZINC000031636707 171641898 /nfs/dbraw/zinc/64/18/98/171641898.db2.gz XCFBXZJFMURWRR-XSYHWHKQSA-N 0 0 262.308 3.551 40 30 CHEBRN CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C\N(O)c1ccccc1 ZINC000033368415 171786526 /nfs/dbraw/zinc/78/65/26/171786526.db2.gz MGUFBGGZIPDVJW-LIQNAMIISA-N 0 0 271.360 3.791 40 30 CHEBRN N#Cc1ccc(Nc2cccc(C(F)(F)F)c2)c(N)c1 ZINC000035674482 172345456 /nfs/dbraw/zinc/34/54/56/172345456.db2.gz DESUEHXBZDZTEF-UHFFFAOYSA-N 0 0 277.249 3.903 40 30 CHEBRN C=CCNC(=O)CSCc1ccc(Cl)c(Cl)c1 ZINC000044904991 175275066 /nfs/dbraw/zinc/27/50/66/175275066.db2.gz IZQXPUJOOLYPQX-UHFFFAOYSA-N 0 0 290.215 3.529 40 30 CHEBRN COc1ccc(OC)c(/C=C/C(=O)c2ccccc2C)c1 ZINC000071977130 176306745 /nfs/dbraw/zinc/30/67/45/176306745.db2.gz WKJZQRLMIUJFJI-CSKARUKUSA-N 0 0 282.339 3.908 40 30 CHEBRN CCC(=O)Nc1ccc2nc(N=NC(C)CC)sc2c1 ZINC000072229639 176343959 /nfs/dbraw/zinc/34/39/59/176343959.db2.gz HDSCKIPBZHSGLD-MFOYZWKCSA-N 0 0 290.392 3.843 40 30 CHEBRN CCc1cc(C)n(Cc2cccc(Cl)c2)c1C#N ZINC000078405337 177338603 /nfs/dbraw/zinc/33/86/03/177338603.db2.gz GXEMXVPLRXGDDD-UHFFFAOYSA-N 0 0 258.752 3.932 40 30 CHEBRN C=CCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C ZINC000199831282 260316092 /nfs/dbraw/zinc/31/60/92/260316092.db2.gz VRZIHFCJVOVKLU-GFCCVEGCSA-N 0 0 299.411 3.578 40 30 CHEBRN CC(C)c1ccc(CN=Nc2ncccc2[N+](=O)[O-])cc1 ZINC000409099731 261136967 /nfs/dbraw/zinc/13/69/67/261136967.db2.gz SJKVNBBIQQGDOS-LICLKQGHSA-N 0 0 284.319 3.559 40 30 CHEBRN CCCCCCCC(=O)c1ccc(OCCO)cc1 ZINC000059608620 519967920 /nfs/dbraw/zinc/96/79/20/519967920.db2.gz ZJTLZCXPYUTBPT-UHFFFAOYSA-N 0 0 264.365 3.601 40 30 CHEBRN CC1=C2CC[C@H]3[C@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@H]2CCC1=O ZINC000256442165 520850571 /nfs/dbraw/zinc/85/05/71/520850571.db2.gz LKABUQNJWMHBKS-AUTURXRWSA-N 0 0 288.431 3.879 40 30 CHEBRN C[C@]1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@@]1(C)F ZINC000100499693 525278170 /nfs/dbraw/zinc/27/81/70/525278170.db2.gz LBBIUFZOTWLTKZ-ZXZARUISSA-N 0 0 292.116 3.998 40 30 CHEBRN FC(F)(F)c1ccc(N=NC=CCc2ccco2)nc1 ZINC000058837575 527682775 /nfs/dbraw/zinc/68/27/75/527682775.db2.gz AIYRSIRQEPCQRR-BJEOCPPSSA-N 0 0 281.237 3.805 40 30 CHEBRN C=CCOc1cccc(NC(=O)Cc2ccc(C)cc2)c1 ZINC000030756321 566933229 /nfs/dbraw/zinc/93/32/29/566933229.db2.gz BBXKZFYBQQWCJV-UHFFFAOYSA-N 0 0 281.355 3.741 40 30 CHEBRN CCN1c2cc(OC)c(C#N)cc2[C@@H](C)CC1(C)C ZINC000223776644 566942910 /nfs/dbraw/zinc/94/29/10/566942910.db2.gz PPDCTZORJQIEQE-NSHDSACASA-N 0 0 258.365 3.679 40 30 CHEBRN N#CC(=NNc1ccccc1)c1nc2ccccc2s1 ZINC000033381381 566955409 /nfs/dbraw/zinc/95/54/09/566955409.db2.gz LXGYDCCPENBREL-UYRXBGFRSA-N 0 0 278.340 3.636 40 30 CHEBRN C#CCOc1ccccc1/C=N/c1ccc(OCC)cc1 ZINC000006962602 567078983 /nfs/dbraw/zinc/07/89/83/567078983.db2.gz FELIOTSDQGCWTP-XMHGGMMESA-N 0 0 279.339 3.848 40 30 CHEBRN CCCn1c(C#N)cc(N)c1Oc1cccc(Cl)c1 ZINC000225881556 567149433 /nfs/dbraw/zinc/14/94/33/567149433.db2.gz NICVDBGDSBHLOQ-UHFFFAOYSA-N 0 0 275.739 3.798 40 30 CHEBRN CC(C)(C)c1cc(COC[C@H]2CO2)cc(C(C)(C)C)c1O ZINC000000155541 567820647 /nfs/dbraw/zinc/82/06/47/567820647.db2.gz GRLAJGAEYISQST-ZDUSSCGKSA-N 0 0 292.419 3.903 40 30 CHEBRN C=CCOc1ccc(CNc2ccc([N+](=O)[O-])cc2)cc1 ZINC000035018440 567837294 /nfs/dbraw/zinc/83/72/94/567837294.db2.gz OBWXURQBOHYWQH-UHFFFAOYSA-N 0 0 284.315 3.772 40 30 CHEBRN Cc1cccc2c1c1ccc3c(c1n2C)C(=O)C=CC3=O ZINC000001629569 567839748 /nfs/dbraw/zinc/83/97/48/567839748.db2.gz HYPOPXGVJOVIPH-UHFFFAOYSA-N 0 0 275.307 3.575 40 30 CHEBRN C[C@]1(C(=O)N2c3ccccc3C=C[C@@H]2C#N)C[C@@H]2C=C[C@H]1C2 ZINC000001664351 567840234 /nfs/dbraw/zinc/84/02/34/567840234.db2.gz AMWAJWADXUTYQD-DEWZPKMOSA-N 0 0 290.366 3.541 40 30 CHEBRN c1cc([C@@H]2CO2)ccc1Oc1ccc([C@@H]2CO2)cc1 ZINC000001681265 567841498 /nfs/dbraw/zinc/84/14/98/567841498.db2.gz NQNRJGLDZNCKRR-HOTGVXAUSA-N 0 0 254.285 3.622 40 30 CHEBRN COc1ccc(/C=C/C=N/OCc2ccccc2C#N)cc1 ZINC000408594594 567854816 /nfs/dbraw/zinc/85/48/16/567854816.db2.gz ISVUHCMJMDZCFL-IJHDONFNSA-N 0 0 292.338 3.783 40 30 CHEBRN C=CCOc1ccc(/C=N/OCc2ccccc2C#N)cc1 ZINC000408593025 567854869 /nfs/dbraw/zinc/85/48/69/567854869.db2.gz OENNNGGWEZPWQT-DEDYPNTBSA-N 0 0 292.338 3.674 40 30 CHEBRN CCNC=C(C(=O)c1ccccc1)c1ccccc1 ZINC000004262701 567856130 /nfs/dbraw/zinc/85/61/30/567856130.db2.gz MXJCCIQWCIXDJL-SSZFMOIBSA-N 0 0 251.329 3.520 40 30 CHEBRN Brc1ccc(/C=N\c2ccccn2)cc1 ZINC000004529914 567857780 /nfs/dbraw/zinc/85/77/80/567857780.db2.gz HOLYWUDKEDAGBK-DHDCSXOGSA-N 0 0 261.122 3.595 40 30 CHEBRN C/C(=N\C1CCCCC1)c1cc2ccccc2oc1=O ZINC000013407011 567865924 /nfs/dbraw/zinc/86/59/24/567865924.db2.gz AJPGWUVSLCLJOY-LDADJPATSA-N 0 0 269.344 3.935 40 30 CHEBRN CC1CCN(C(=O)c2cc(Cl)c(C#N)c(Cl)c2)CC1 ZINC000059842987 567867890 /nfs/dbraw/zinc/86/78/90/567867890.db2.gz GDJFHSJUKLWHEO-UHFFFAOYSA-N 0 0 297.185 3.737 40 30 CHEBRN Oc1ccc(C=NNc2ccc(Br)cc2)cc1 ZINC000016400367 567872753 /nfs/dbraw/zinc/87/27/53/567872753.db2.gz CJKHXLXWGQGTQD-OQLLNIDSSA-N 0 0 291.148 3.601 40 30 CHEBRN N#C/C(=N\c1ccc(F)cc1)Nc1ccc(F)cc1 ZINC000016951447 567874182 /nfs/dbraw/zinc/87/41/82/567874182.db2.gz CYLUDCUQNPHHMS-UHFFFAOYSA-N 0 0 257.243 3.630 40 30 CHEBRN O=C1O/C(=N/c2ccc(Cl)cc2)c2ccccc21 ZINC000016952573 567874215 /nfs/dbraw/zinc/87/42/15/567874215.db2.gz CYNQKXMIJWCKCH-DTQAZKPQSA-N 0 0 257.676 3.589 40 30 CHEBRN C[NH+]1CCC(/C(=N\O)c2ccccc2)(c2ccccc2)CC1 ZINC000017140516 567874928 /nfs/dbraw/zinc/87/49/28/567874928.db2.gz RXOFXKTWSFNTEW-ZZEZOPTASA-N 0 0 294.398 3.529 40 30 CHEBRN CCOc1ccc(C=NNc2ccccc2)cc1OCC ZINC000017301791 567875692 /nfs/dbraw/zinc/87/56/92/567875692.db2.gz WLWMNYGDMGYLKO-QGOAFFKASA-N 0 0 284.359 3.930 40 30 CHEBRN CC1=CC(=NSc2ccc([N+](=O)[O-])cc2)C=C(C)C1=O ZINC000026787366 567882999 /nfs/dbraw/zinc/88/29/99/567882999.db2.gz VNWHUFIEALUHPG-UHFFFAOYSA-N 0 0 288.328 3.518 40 30 CHEBRN CCOc1ccc(/C=N\N2CCCCCC2)cc1OCC ZINC000031659115 567885251 /nfs/dbraw/zinc/88/52/51/567885251.db2.gz MHJZPDFTQZAIHC-JXAWBTAJSA-N 0 0 290.407 3.694 40 30 CHEBRN CCCCc1[nH]nc2c1C(=NO)C[C@H](c1ccccc1)C2 ZINC000100551884 567886526 /nfs/dbraw/zinc/88/65/26/567886526.db2.gz CISOEJCXHMYFBI-SFKFPXOQSA-N 0 0 283.375 3.661 40 30 CHEBRN COc1ccc(/C=C2\CC[C@H]3C(=O)CCC[C@]3(C)C2=O)cc1 ZINC000061953013 567897033 /nfs/dbraw/zinc/89/70/33/567897033.db2.gz ICUCUBJKXKPDLK-ZJBRJIHHSA-N 0 0 298.382 3.817 40 30 CHEBRN N#Cc1c(Cl)nc([C@H]2CCCO2)c2c1CCCCC2 ZINC000096509704 567897603 /nfs/dbraw/zinc/89/76/03/567897603.db2.gz DHBQJXMWEOLRRR-CYBMUJFWSA-N 0 0 276.767 3.727 40 30 CHEBRN N#Cc1c(NC(=S)Nc2ccccc2)sc2c1CCC2 ZINC000000046416 567906000 /nfs/dbraw/zinc/90/60/00/567906000.db2.gz BORSQZNVYIUESU-UHFFFAOYSA-N 0 0 299.424 3.917 40 30 CHEBRN CCCCCCCCCCSCCOCCO ZINC000100075789 567912084 /nfs/dbraw/zinc/91/20/84/567912084.db2.gz XCPDVACWIPRCAA-UHFFFAOYSA-N 0 0 262.459 3.869 40 30 CHEBRN O/N=C(\c1ccccc1)c1ccc(Br)cc1 ZINC000100971210 567914275 /nfs/dbraw/zinc/91/42/75/567914275.db2.gz VKYOCAGRKMNDPB-FYWRMAATSA-N 0 0 276.133 3.676 40 30 CHEBRN CCCCCCCCCCNC(=S)NC1CC1 ZINC000100989015 567914342 /nfs/dbraw/zinc/91/43/42/567914342.db2.gz LWTRMOIOCAGGKS-UHFFFAOYSA-N 0 0 256.459 3.754 40 30 CHEBRN O=c1c2ccccc2c(=O)c(=NNc2ccccc2)c1=O ZINC000104088205 567915858 /nfs/dbraw/zinc/91/58/58/567915858.db2.gz KICOROHYFIGZGK-ZCXUNETKSA-N 0 0 278.267 3.619 40 30 CHEBRN CC1=CC(=O)C(C(C)C)=C/C1=N/c1ccc(N(C)C)cc1 ZINC000104357987 567916735 /nfs/dbraw/zinc/91/67/35/567916735.db2.gz NNPSEFLNKHZFLK-ZPHPHTNESA-N 0 0 282.387 3.937 40 30 CHEBRN C=C[C@@H](C)CCOC(=O)c1snnc1-c1ccccc1 ZINC000223832952 567925418 /nfs/dbraw/zinc/92/54/18/567925418.db2.gz DCKQNUXTPZVZIS-LLVKDONJSA-N 0 0 288.372 3.574 40 30 CHEBRN C#CCOc1c(Br)cc(C(C)(C)C)cc1C#N ZINC000225292670 567929103 /nfs/dbraw/zinc/92/91/03/567929103.db2.gz LGSQXYNFKZVNQW-UHFFFAOYSA-N 0 0 292.176 3.630 40 30 CHEBRN C=CCOc1c(Br)cc(C=O)cc1CC=C ZINC000408851605 567933227 /nfs/dbraw/zinc/93/32/27/567933227.db2.gz DEXSYJDFHCOQNZ-UHFFFAOYSA-N 0 0 281.149 3.555 40 30 CHEBRN COc1ccc(/N=C\c2ccc(N3CCCCC3)cc2)cn1 ZINC000408959568 567933363 /nfs/dbraw/zinc/93/33/63/567933363.db2.gz BCKBSLWHDXQMQD-UYRXBGFRSA-N 0 0 295.386 3.831 40 30 CHEBRN Oc1ccccc1/N=C\c1cccn1-c1ccccc1 ZINC000408856305 567933487 /nfs/dbraw/zinc/93/34/87/567933487.db2.gz JXEHMZBDTCOFQM-AQTBWJFISA-N 0 0 262.312 3.934 40 30 CHEBRN COc1ccc(/N=C\c2ccc(N3CCCC3)cc2C)cn1 ZINC000408959737 567933611 /nfs/dbraw/zinc/93/36/11/567933611.db2.gz DYWASDJQRDWQOF-UNOMPAQXSA-N 0 0 295.386 3.749 40 30 CHEBRN C#CCOc1ccc(CNc2ccc(C)c(C)c2)cc1OC ZINC000409109914 567933961 /nfs/dbraw/zinc/93/39/61/567933961.db2.gz NUAHPNIGOZOPFM-UHFFFAOYSA-N 0 0 295.382 3.936 40 30 CHEBRN Cc1cc(N2CCOCC2)ccc1/C=N\c1ccccc1F ZINC000409074918 567934017 /nfs/dbraw/zinc/93/40/17/567934017.db2.gz OHZZBOXGXIFTPW-MOSHPQCFSA-N 0 0 298.361 3.721 40 30 CHEBRN CCCCOC(=O)c1ccc(-c2ccc(/C=N\O)o2)cc1 ZINC000409063263 567934025 /nfs/dbraw/zinc/93/40/25/567934025.db2.gz JQHWADCDGJJEQU-BOPFTXTBSA-N 0 0 287.315 3.712 40 30 CHEBRN Cc1cc(/C=N\O)c(C)n1-c1cccc(Br)c1 ZINC000409067533 567934143 /nfs/dbraw/zinc/93/41/43/567934143.db2.gz YSZQZQKRYWNMFO-NVNXTCNLSA-N 0 0 293.164 3.665 40 30 CHEBRN C#CCOc1cccc(CNc2ccccc2C)c1 ZINC000409111554 567934161 /nfs/dbraw/zinc/93/41/61/567934161.db2.gz DGZAPSKBBDYPRW-UHFFFAOYSA-N 0 0 251.329 3.619 40 30 CHEBRN COc1ccccc1CN/N=C/c1ccccc1OC(C)C ZINC000020762675 567947126 /nfs/dbraw/zinc/94/71/26/567947126.db2.gz QPWJEIMQYXSVSD-DEDYPNTBSA-N 0 0 298.386 3.606 40 30 CHEBRN CCOc1cccc(NC=CC(=O)c2ccc(OC)cc2)c1 ZINC000006712862 567948130 /nfs/dbraw/zinc/94/81/30/567948130.db2.gz GGDWUJCEFQLDGW-VAWYXSNFSA-N 0 0 297.354 3.902 40 30 CHEBRN Cc1ccc(/C(=N\c2ccccc2)NC(=S)N(C)C)cc1 ZINC000036293427 570233703 /nfs/dbraw/zinc/23/37/03/570233703.db2.gz WDCYEFGSCOUZPK-UHFFFAOYSA-N 0 0 297.427 3.509 40 30 CHEBRN CCCCCCCC[NH2+]Cc1cnc(N2CCCC2)nc1 ZINC000103596717 570235683 /nfs/dbraw/zinc/23/56/83/570235683.db2.gz QCWMOVNROCOOLC-UHFFFAOYSA-N 0 0 290.455 3.527 40 30 CHEBRN O/N=C/c1cc(Cl)ccc1OCc1ccccc1 ZINC000011823626 570283103 /nfs/dbraw/zinc/28/31/03/570283103.db2.gz XXTMQMLAONEYNV-CXUHLZMHSA-N 0 0 261.708 3.727 40 30 CHEBRN C=C(C)/C=C(\C=C(C)C)N(C(C)=O)C1=NCCCS1 ZINC000013561522 570284782 /nfs/dbraw/zinc/28/47/82/570284782.db2.gz DKKXDHVOQUKZSL-NTEUORMPSA-N 0 0 278.421 3.754 40 30 CHEBRN COc1cc(/C=N/O)cc(Cl)c1OCc1ccccc1 ZINC000011863637 570336226 /nfs/dbraw/zinc/33/62/26/570336226.db2.gz HGONJZUSQOGJSE-RQZCQDPDSA-N 0 0 291.734 3.736 40 30 CHEBRN CC(=O)C(Cl)=NNc1c(Cl)cccc1Cl ZINC000101634686 570344811 /nfs/dbraw/zinc/34/48/11/570344811.db2.gz IOAPYKRMOQOTCQ-NTEUORMPSA-N 0 0 265.527 3.547 40 30 CHEBRN COc1ccc(/C=N/c2ccc([N+](=O)[O-])cc2C)cc1 ZINC000101674419 570345362 /nfs/dbraw/zinc/34/53/62/570345362.db2.gz SXKLPUGIEIXEIH-MHWRWJLKSA-N 0 0 270.288 3.662 40 30 CHEBRN N#Cc1cc(Cl)ccc1OCc1cccc(F)c1 ZINC000006471496 570348703 /nfs/dbraw/zinc/34/87/03/570348703.db2.gz FJIGWIDXXXYKOW-UHFFFAOYSA-N 0 0 261.683 3.930 40 30 CHEBRN CCCCc1ccc(C#N)n1Cc1ccc(F)cc1 ZINC000226027050 1125483883 /nfs/dbraw/zinc/48/38/83/1125483883.db2.gz JZWOHXUMVDBYHU-UHFFFAOYSA-N 0 0 256.324 3.890 40 30 CHEBRN Cc1cc(C#N)c(C)n1-c1ccc(F)cc1Br ZINC000223707906 1125445490 /nfs/dbraw/zinc/44/54/90/1125445490.db2.gz OVDVERPSJBMSIV-UHFFFAOYSA-N 0 0 293.139 3.867 40 30 CHEBRN Cc1cc(C#N)c(C)n1-c1ccc(Br)cc1F ZINC000223707592 1125445297 /nfs/dbraw/zinc/44/52/97/1125445297.db2.gz RCOXYKXMWYGEPN-UHFFFAOYSA-N 0 0 293.139 3.867 40 30 CHEBRN C#C[C@]1(C)CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21O ZINC000252516628 1131190685 /nfs/dbraw/zinc/19/06/85/1131190685.db2.gz VKHFGXZPLZDTIU-LASHMREHSA-N 0 0 296.410 3.613 40 30 CHEBRN Cc1ccccc1C(=O)n1ccc2ccc(C#N)cc21 ZINC000216961178 230396524 /nfs/dbraw/zinc/39/65/24/230396524.db2.gz YJRCCCKXCMGJJB-UHFFFAOYSA-N 0 0 260.296 3.510 40 30 CHEBRN CCOC(=O)C(Cl)=NNc1ccc(C(C)(C)C)cc1 ZINC000095696952 185018295 /nfs/dbraw/zinc/01/82/95/185018295.db2.gz IBJFFXBTMRQSCP-SFQUDFHCSA-N 0 0 282.771 3.511 40 30 CHEBRN C=C(Br)Cc1cccc(OC(C)C)c1 ZINC000095727319 185021868 /nfs/dbraw/zinc/02/18/68/185021868.db2.gz WSHSAEDLRNTSNK-UHFFFAOYSA-N 0 0 255.155 3.925 40 30 CHEBRN Cc1ccc(N2C[C@H](O)CS/C2=N/c2ccccc2)cc1 ZINC000102146283 136524506 /nfs/dbraw/zinc/52/45/06/136524506.db2.gz IRCWLAMWDHOEGQ-FWSRSQSESA-N 0 0 298.411 3.597 40 30 CHEBRN Cc1ccc(C(=O)C=CNc2cccc([N+](=O)[O-])c2)cc1 ZINC000100245075 185709771 /nfs/dbraw/zinc/70/97/71/185709771.db2.gz ZLYHOFAZQKUJBA-MDZDMXLPSA-N 0 0 282.299 3.712 40 30 CHEBRN COc1ccc(OC)c(/C=N/c2oc(C)c(C)c2C#N)c1 ZINC000101673853 185753719 /nfs/dbraw/zinc/75/37/19/185753719.db2.gz SQOWXSMEMLYJFH-GIJQJNRQSA-N 0 0 284.315 3.536 40 30 CHEBRN O/N=C1\c2ccccc2-c2ccc(Br)cc21 ZINC000101851328 185760198 /nfs/dbraw/zinc/76/01/98/185760198.db2.gz ZGQUHZBHDADNOW-FYWRMAATSA-N 0 0 274.117 3.656 40 30 CHEBRN C[Si](C)(C)C#Cc1cccc(F)c1Br ZINC000169806299 188665399 /nfs/dbraw/zinc/66/53/99/188665399.db2.gz JLOOQTMERRKNJV-UHFFFAOYSA-N 0 0 271.205 3.817 40 30 CHEBRN CC[C@H](C)n1c(C#N)cc(N)c1Oc1ccccc1 ZINC000225878618 189766730 /nfs/dbraw/zinc/76/67/30/189766730.db2.gz QMLGMDVHJRLRNC-NSHDSACASA-N 0 0 255.321 3.705 40 30 CHEBRN CC[C@@H](C)Oc1ccc(NC(=O)C(C)(C)C)c(C#N)c1 ZINC000225785588 189764980 /nfs/dbraw/zinc/76/49/80/189764980.db2.gz FIFVZXOKCXAVHD-LLVKDONJSA-N 0 0 274.364 3.720 40 30 CHEBRN CCn1c(C)cc(/C=N/c2ccc(C(=O)OC)cc2)c1C ZINC000409096980 256803441 /nfs/dbraw/zinc/80/34/41/256803441.db2.gz FMVRYIADTBJEDF-WOJGMQOQSA-N 0 0 284.359 3.662 40 30 CHEBRN C=CCSc1nnc(Cc2ccccc2)n1CCC ZINC000409098808 256803446 /nfs/dbraw/zinc/80/34/46/256803446.db2.gz QLGCIEXTKYJRCG-UHFFFAOYSA-N 0 0 273.405 3.557 40 30 CHEBRN CCCCCCCCCCCC(=O)OC[C@H]1CO1 ZINC000072399898 256879363 /nfs/dbraw/zinc/87/93/63/256879363.db2.gz PTLZMJYQEBOHHM-CQSZACIVSA-N 0 0 256.386 3.849 40 30 in-vitro CHEBRN O=C1C=CC(=NN=C(c2ccccc2)c2ccccc2)C=C1 ZINC000001595935 169721851 /nfs/dbraw/zinc/72/18/51/169721851.db2.gz LLIMOZAAMAGSJH-UHFFFAOYSA-N 0 0 286.334 3.575 40 30 CHEBRN O=C(/C=C/[C@H]1NC=Cc2ccccc21)c1ccccc1 ZINC000001718215 169749761 /nfs/dbraw/zinc/74/97/61/169749761.db2.gz ZLAKNSZDPIKOFF-SXSDINLZSA-N 0 0 261.324 3.741 40 30 CHEBRN CCCCCCOC(=O)[C@@]1(C)O[C@@H]1c1ccccc1 ZINC000001734130 169752222 /nfs/dbraw/zinc/75/22/22/169752222.db2.gz HJASZXNFBZQHLE-ZBFHGGJFSA-N 0 0 262.349 3.640 40 30 CHEBRN C=C(Cc1ccccc1)[C@@H](C(=O)OC)c1ccccc1 ZINC000002044715 169771871 /nfs/dbraw/zinc/77/18/71/169771871.db2.gz IPLWRJDDWHHKQT-QGZVFWFLSA-N 0 0 266.340 3.742 40 30 CHEBRN C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)NCc1ccc(C)cc1)C2 ZINC000004810071 170020414 /nfs/dbraw/zinc/02/04/14/170020414.db2.gz BWIXZYFPKIIKRA-LPHOPBHVSA-N 0 0 283.415 3.994 40 30 CHEBRN C[C@]12CC[C@H]3[C@@H](CC[C@@]45C[C@@]34C=CC(=O)C5)[C@@H]1CCC2=O ZINC000004900127 170038170 /nfs/dbraw/zinc/03/81/70/170038170.db2.gz AXTVDUVSGMDDTC-NLQHDTCZSA-N 0 0 284.399 3.697 40 30 CHEBRN COc1cccc(C=NNc2cccc3cccnc32)c1 ZINC000005007074 170054131 /nfs/dbraw/zinc/05/41/31/170054131.db2.gz WPZMFBHOXYKSPL-XDHOZWIPSA-N 0 0 277.327 3.689 40 30 CHEBRN CN(C)c1ccc(/C=N/c2nc(Cl)cc(Cl)n2)cc1 ZINC000005334084 170086699 /nfs/dbraw/zinc/08/66/99/170086699.db2.gz JPANZXCNWLKWBX-LZYBPNLTSA-N 0 0 295.173 3.600 40 30 CHEBRN Cc1ccc(/C=C2/S/C(=N\c3ccccc3C)NC2=O)o1 ZINC000005371085 170089999 /nfs/dbraw/zinc/08/99/99/170089999.db2.gz JZVMJTSUMOXTRP-NTEUORMPSA-N 0 0 298.367 3.788 40 30 CHEBRN O=C1N/C(=N/c2ccccc2F)S/C1=C\c1ccccc1 ZINC000005371079 170090234 /nfs/dbraw/zinc/09/02/34/170090234.db2.gz WQABCIAUANLTSQ-UVTDQMKNSA-N 0 0 298.342 3.717 40 30 CHEBRN COc1cccc(/N=C(\C)c2cc3ccccc3oc2=O)c1 ZINC000005371155 170090357 /nfs/dbraw/zinc/09/03/57/170090357.db2.gz JNHKUEUDNPOFHN-XDHOZWIPSA-N 0 0 293.322 3.942 40 30 CHEBRN Cc1ccc([C@]2(CC(Cl)(Cl)Cl)CO2)cc1 ZINC000005519946 170107421 /nfs/dbraw/zinc/10/74/21/170107421.db2.gz JGNVINWNXHCVPF-JTQLQIEISA-N 0 0 265.567 3.981 40 30 CHEBRN CC(=O)/C(=C/c1ccccc1F)C(=O)c1ccccc1 ZINC000005601742 170118133 /nfs/dbraw/zinc/11/81/33/170118133.db2.gz IBJJYSODAGTBGJ-PTNGSMBKSA-N 0 0 268.287 3.681 40 30 in-vitro CHEBRN Cc1ccccc1NN=C(C#N)c1nc2ccccc2s1 ZINC000005756222 170137346 /nfs/dbraw/zinc/13/73/46/170137346.db2.gz QZRMQEGMXDUOHE-XSFVSMFZSA-N 0 0 292.367 3.945 40 30 CHEBRN C=C1CC[C@@H]([N+](=O)[O-])[C@](C)(N=O)CC[C@H]2[C@H]1CC2(C)C ZINC000005762442 170138021 /nfs/dbraw/zinc/13/80/21/170138021.db2.gz IXMGPRFXGAEAOT-RMRHIDDWSA-N 0 0 280.368 3.949 40 30 CHEBRN N#CCc1csc2ccc(Br)cc12 ZINC000005770806 170139263 /nfs/dbraw/zinc/13/92/63/170139263.db2.gz FXPSKDXIAHKGJM-UHFFFAOYSA-N 0 0 252.136 3.730 40 30 CHEBRN CCOC(=O)[C@H](C#N)C1(c2ccccc2)CCCCC1 ZINC000005832409 170144861 /nfs/dbraw/zinc/14/48/61/170144861.db2.gz IEAFBALWZCEACF-HNNXBMFYSA-N 0 0 271.360 3.591 40 30 CHEBRN O=C(C=CNc1ccc(Cl)cn1)c1ccccc1 ZINC000005899513 170152080 /nfs/dbraw/zinc/15/20/80/170152080.db2.gz MYURRXYKACSVNU-HJWRWDBZSA-N 0 0 258.708 3.544 40 30 CHEBRN N#Cc1cccc(NC(=S)Nc2ccccc2F)c1 ZINC000006276765 170187803 /nfs/dbraw/zinc/18/78/03/170187803.db2.gz ROALNMXXGJHELP-UHFFFAOYSA-N 0 0 271.320 3.506 40 30 CHEBRN C=C[C@@H](c1ccccc1)c1cc2c(cc1OC)OCO2 ZINC000006403865 170198746 /nfs/dbraw/zinc/19/87/46/170198746.db2.gz RZMZDKJSCCQYNY-ZDUSSCGKSA-N 0 0 268.312 3.742 40 30 CHEBRN CCOc1cccc(NC2=CC(=O)CC(C)(C)C2)c1 ZINC000006570266 170214251 /nfs/dbraw/zinc/21/42/51/170214251.db2.gz QLRYSEQINCJFKI-UHFFFAOYSA-N 0 0 259.349 3.770 40 30 CHEBRN Oc1ccc(C=NNc2ccc(Cl)c(Cl)c2)cc1O ZINC000006790134 170244208 /nfs/dbraw/zinc/24/42/08/170244208.db2.gz GTTULUKBPHVAKN-FRKPEAEDSA-N 0 0 297.141 3.851 40 30 CHEBRN COc1ccc2c(c1)C(=O)C[C@@H]1[C@](C)(C#N)CCC[C@@]21C ZINC000006824693 170246861 /nfs/dbraw/zinc/24/68/61/170246861.db2.gz OGYLAELZNRMFJC-SQNIBIBYSA-N 0 0 283.371 3.869 40 30 CHEBRN CCCCc1ccc(/N=C2/NC(=O)[C@H](CC)S2)cc1 ZINC000006869033 170251472 /nfs/dbraw/zinc/25/14/72/170251472.db2.gz WUVTYTHJJLSHBB-ZDUSSCGKSA-N 0 0 276.405 3.658 40 30 CHEBRN C=C(C)CNC(=S)Nc1cc(Cl)ccc1C ZINC000006923978 170255968 /nfs/dbraw/zinc/25/59/68/170255968.db2.gz PMSYAGQRFMWJOK-UHFFFAOYSA-N 0 0 254.786 3.511 40 30 CHEBRN CCN(/N=C/c1ccc(NC(C)=O)cc1)c1ccc(C)cc1 ZINC000007014833 170262263 /nfs/dbraw/zinc/26/22/63/170262263.db2.gz LFFCKBLPNGAHPI-CPNJWEJPSA-N 0 0 295.386 3.814 40 30 CHEBRN COc1ccc(/C=C/C(=O)c2ccccc2C)c(OC)c1 ZINC000008322506 170330911 /nfs/dbraw/zinc/33/09/11/170330911.db2.gz ATKDLTIJTXLGOY-PKNBQFBNSA-N 0 0 282.339 3.908 40 30 CHEBRN Cc1ccccc1Nc1ccc([N+](=O)[O-])cc1C#N ZINC000008703019 170347972 /nfs/dbraw/zinc/34/79/72/170347972.db2.gz HHYSAHHQICFGSN-UHFFFAOYSA-N 0 0 253.261 3.519 40 30 CHEBRN CC(=O)Nc1ccc(/C=C2/Sc3ccccc3C2=O)cc1 ZINC000013544348 170559932 /nfs/dbraw/zinc/55/99/32/170559932.db2.gz LFROCFDQMGUQAE-MHWRWJLKSA-N 0 0 295.363 3.975 40 30 CHEBRN C[C@H](C=C1C(=O)c2ccccc2C1=O)c1ccccc1 ZINC000019074780 170751905 /nfs/dbraw/zinc/75/19/05/170751905.db2.gz SBARFUDOMNHQIK-GFCCVEGCSA-N 0 0 262.308 3.796 40 30 CHEBRN COc1ccc(Nc2ccc(C#N)cc2N)cc1Cl ZINC000035674472 172345367 /nfs/dbraw/zinc/34/53/67/172345367.db2.gz QMFKLUCKNNMJEY-UHFFFAOYSA-N 0 0 273.723 3.546 40 30 CHEBRN O=CCc1ccc(-c2ccccc2C(F)(F)F)o1 ZINC000071624870 176235619 /nfs/dbraw/zinc/23/56/19/176235619.db2.gz LROZJHAQFGSMKH-UHFFFAOYSA-N 0 0 254.207 3.707 40 30 CHEBRN C=CCOc1c2occ(C)c2cc2c(C)cc(=O)oc21 ZINC000077270807 177247343 /nfs/dbraw/zinc/24/73/43/177247343.db2.gz YPHYAHLXEZAINX-UHFFFAOYSA-N 0 0 270.284 3.721 40 30 in-vitro CHEBRN CCCCCCCCC/C=C/C(=O)N1CCOCC1 ZINC000001620733 260005851 /nfs/dbraw/zinc/00/58/51/260005851.db2.gz ZKTMWLJUTZNGCI-ZHACJKMWSA-N 0 0 267.413 3.542 40 30 CHEBRN CCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1 ZINC000014708427 260082793 /nfs/dbraw/zinc/08/27/93/260082793.db2.gz NJMQENFOGOPOEK-VOTSOKGWSA-N 0 0 262.349 3.649 40 30 biogenic,in-vitro CHEBRN CSc1nsc(S/C=C\C(=O)c2ccccc2)n1 ZINC000016248833 260097958 /nfs/dbraw/zinc/09/79/58/260097958.db2.gz HCXVXGXRPCJXPR-FPLPWBNLSA-N 0 0 294.426 3.749 40 30 CHEBRN C#CCOc1cccc(CNc2cccc(C)c2C)c1 ZINC000409116435 261139751 /nfs/dbraw/zinc/13/97/51/261139751.db2.gz LUBQZQYNZMCXEN-UHFFFAOYSA-N 0 0 265.356 3.928 40 30 CHEBRN CCCCCCCCCCCCN1C(=O)C=CC1=O ZINC000002571951 326797997 /nfs/dbraw/zinc/79/79/97/326797997.db2.gz SJLLJZNSZJHXQN-UHFFFAOYSA-N 0 0 265.397 3.832 40 30 CHEBRN CCCCCCCC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000003157916 519966411 /nfs/dbraw/zinc/96/64/11/519966411.db2.gz VADNAHSWKRFMHD-UHFFFAOYSA-N 0 0 264.325 3.894 40 30 CHEBRN Cc1cc(NC=CC(=O)c2ccc3ccccc3c2)on1 ZINC000006922303 525044306 /nfs/dbraw/zinc/04/43/06/525044306.db2.gz ZBRMQIPYDZKIKC-HJWRWDBZSA-N 0 0 278.311 3.945 40 30 CHEBRN COc1cccc(C(=O)/C=C/c2ccccc2C)c1 ZINC000057437947 525779350 /nfs/dbraw/zinc/77/93/50/525779350.db2.gz CLSPBKAWZDPJCP-ZHACJKMWSA-N 0 0 252.313 3.900 40 30 CHEBRN CCCCCCCCCOc1ccc(C(N)=O)cc1 ZINC000002512554 528128167 /nfs/dbraw/zinc/12/81/67/528128167.db2.gz VLBLYHLLOUPDFU-UHFFFAOYSA-N 0 0 263.381 3.915 40 30 CHEBRN CCC(=CC(=O)c1ccncc1)Nc1ccccc1 ZINC000408751406 528749881 /nfs/dbraw/zinc/74/98/81/528749881.db2.gz MVRPASHSUXRHKT-OWBHPGMISA-N 0 0 252.317 3.670 40 30 CHEBRN COc1ccc(C#N)cc1OCc1ccc(Cl)cc1 ZINC000011948517 570394425 /nfs/dbraw/zinc/39/44/25/570394425.db2.gz IBFQYPCSVGRCCX-UHFFFAOYSA-N 0 0 273.719 3.799 40 30 CHEBRN CC(=O)/C(C)=C/[C@@H](C)c1ccc(C)cc1/C=C/CO ZINC000514288025 560035666 /nfs/dbraw/zinc/03/56/66/560035666.db2.gz KBNFZWZUTDOSFR-ZMADVITMSA-N 0 0 258.361 3.639 40 30 biogenic,in-vitro CHEBRN C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1C=CC2=O ZINC000253617500 566831599 /nfs/dbraw/zinc/83/15/99/566831599.db2.gz QGMIMUFFHDLVHF-KVGGFXGBSA-N 0 0 286.415 3.943 40 30 CHEBRN COc1ccc(/C=N/C(=O)OC2CCCCC2)c(OC)c1 ZINC000002511004 567042606 /nfs/dbraw/zinc/04/26/06/567042606.db2.gz FYKITSRINXRQLT-GZTJUZNOSA-N 0 0 291.347 3.592 40 30 CHEBRN CCOc1ccc(NC=CC(=O)c2cccc(OC)c2)cc1 ZINC000033663777 567095256 /nfs/dbraw/zinc/09/52/56/567095256.db2.gz OVYUNYBRXMBWFG-VAWYXSNFSA-N 0 0 297.354 3.902 40 30 CHEBRN N#Cc1cccc(N(C(=O)c2ccccc2)c2ccccc2)n1 ZINC000013283684 567117204 /nfs/dbraw/zinc/11/72/04/567117204.db2.gz YSOUPPIMYZFWGH-UHFFFAOYSA-N 0 0 299.333 3.932 40 30 CHEBRN CCCCCCCOC(=O)c1ccc(OC)cc1 ZINC000001584053 567838734 /nfs/dbraw/zinc/83/87/34/567838734.db2.gz OEYMSYGFUQPUKZ-UHFFFAOYSA-N 0 0 250.338 3.822 40 30 CHEBRN COc1cc2cccnc2c(NC(=NC(C)C)SC)c1 ZINC000001653197 567840273 /nfs/dbraw/zinc/84/02/73/567840273.db2.gz SHQYEFLGRKHLOH-UHFFFAOYSA-N 0 0 289.404 3.592 40 30 CHEBRN O=C1S[C@@H](c2ccccc2)NC1=Cc1ccccc1 ZINC000001707426 567842254 /nfs/dbraw/zinc/84/22/54/567842254.db2.gz JKIIOFOLMSPCAU-SZGZABIGSA-N 0 0 267.353 3.589 40 30 CHEBRN COc1ccccc1/N=C/c1cc(OC)c(OC)cc1C ZINC000408549661 567849411 /nfs/dbraw/zinc/84/94/11/567849411.db2.gz WLHGTWFWJMBASB-WOJGMQOQSA-N 0 0 285.343 3.771 40 30 CHEBRN COc1cc(OC)c(C=NNc2ccccc2)cc1Cl ZINC000408590253 567853414 /nfs/dbraw/zinc/85/34/14/567853414.db2.gz OKBBZLPYSNODHU-LICLKQGHSA-N 0 0 290.750 3.803 40 30 CHEBRN CC(=O)C1=CN(c2ccccc2)C(=O)C[C@@H]1c1ccccc1 ZINC000004267715 567856513 /nfs/dbraw/zinc/85/65/13/567856513.db2.gz BDYKEFSTQAJLHU-QGZVFWFLSA-N 0 0 291.350 3.680 40 30 CHEBRN CC(C)(C)c1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1 ZINC000408749622 567860873 /nfs/dbraw/zinc/86/08/73/567860873.db2.gz IBCDCWRYNMBQTG-ZDLGFXPLSA-N 0 0 298.346 3.733 40 30 CHEBRN Cc1cccc(C=NN=c2cc(C)c3ccccc3[nH]2)n1 ZINC000017127126 567874886 /nfs/dbraw/zinc/87/48/86/567874886.db2.gz BXKZAFZGVXGAOR-WQRHYEAKSA-N 0 0 276.343 3.693 40 30 CHEBRN CC(C)CC(=NNc1ccccc1)c1ccccn1 ZINC000017427368 567875633 /nfs/dbraw/zinc/87/56/33/567875633.db2.gz VSUOVFCLAPWVJG-MNDPQUGUSA-N 0 0 253.349 3.944 40 30 CHEBRN C(=N/C(/N=C\c1ccco1)c1ccco1)\c1ccco1 ZINC000100481693 567882407 /nfs/dbraw/zinc/88/24/07/567882407.db2.gz CYGDSXFTXXFMNI-VRNBXGKJSA-N 0 0 268.272 3.702 40 30 CHEBRN CC(=CC(=O)c1ccc(C)cc1)Nc1ccc(O)cc1 ZINC000032100392 567885696 /nfs/dbraw/zinc/88/56/96/567885696.db2.gz YFMMYJYRGQOUNN-ACCUITESSA-N 0 0 267.328 3.899 40 30 CHEBRN CC(=CC(=O)c1cccnc1)Nc1ccccc1C ZINC000032100600 567885707 /nfs/dbraw/zinc/88/57/07/567885707.db2.gz BGVWZHJKKMSWFC-JLHYYAGUSA-N 0 0 252.317 3.589 40 30 CHEBRN COc1ccccc1C(=O)/C=C/c1ccccc1C ZINC000032107536 567885716 /nfs/dbraw/zinc/88/57/16/567885716.db2.gz BSHRMRYRQIVXOO-VAWYXSNFSA-N 0 0 252.313 3.900 40 30 CHEBRN Cc1cc(C)nc(N=NCc2ccc(C(C)C)cc2)n1 ZINC000033934606 567886950 /nfs/dbraw/zinc/88/69/50/567886950.db2.gz ZDKNKRYOLDWDLU-YVLHZVERSA-N 0 0 268.364 3.663 40 30 CHEBRN N#CCCCCOc1ccc(Br)cc1F ZINC000042220326 567889396 /nfs/dbraw/zinc/88/93/96/567889396.db2.gz NSTZWBGZAIKPMZ-UHFFFAOYSA-N 0 0 272.117 3.661 40 30 CHEBRN CC(=NNc1ccccc1C(F)(F)F)c1ccc[nH]1 ZINC000057407782 567894874 /nfs/dbraw/zinc/89/48/74/567894874.db2.gz PUTUHGAVNIECLY-GIJQJNRQSA-N 0 0 267.254 3.870 40 30 CHEBRN CSC(=Nc1nnc(-c2ccccc2)s1)SC ZINC000068604396 567900954 /nfs/dbraw/zinc/90/09/54/567900954.db2.gz NVQMRPNVLXWZBJ-UHFFFAOYSA-N 0 0 281.431 3.919 40 30 CHEBRN O=C1ON=C(c2cccs2)/C1=C/C=C/c1ccccc1 ZINC000000032241 567901680 /nfs/dbraw/zinc/90/16/80/567901680.db2.gz FOYRTOTXVQLOGW-VEJZVKIUSA-N 0 0 281.336 3.649 40 30 CHEBRN O=[N+]([O-])c1cc(/C=N\c2ccccc2O)ccc1Cl ZINC000100484734 567913326 /nfs/dbraw/zinc/91/33/26/567913326.db2.gz POXQVVGLROFJDD-NVNXTCNLSA-N 0 0 276.679 3.704 40 30 CHEBRN CC(=CC(=O)c1ccccc1[N+](=O)[O-])Nc1ccccc1N ZINC000100988308 567914330 /nfs/dbraw/zinc/91/43/30/567914330.db2.gz JEAVRCQUGGXDAD-WBQIDJJASA-N 0 0 297.314 3.869 40 30 CHEBRN COc1ccc(CC/C(=N\O)c2ccccc2)cc1 ZINC000104032834 567915770 /nfs/dbraw/zinc/91/57/70/567915770.db2.gz DTNGJVCRPGSBNR-WUKNDPDISA-N 0 0 255.317 3.506 40 30 CHEBRN CCCCCCNC1=C(Cl)C(=O)c2ccccc2C1=O ZINC000104118065 567916000 /nfs/dbraw/zinc/91/60/00/567916000.db2.gz NLGNVHYFTNLLAP-UHFFFAOYSA-N 0 0 291.778 3.686 40 30 CHEBRN O=[N+]([O-])C(C=Nc1ccccc1)=CNc1ccccc1 ZINC000104302614 567916523 /nfs/dbraw/zinc/91/65/23/567916523.db2.gz JRILXDXGEUHSAS-SSZXNVRRSA-N 0 0 267.288 3.619 40 30 CHEBRN O=C1C(=O)/C(=C/c2ccccc2Cl)c2ccccc21 ZINC000003157360 567921850 /nfs/dbraw/zinc/92/18/50/567921850.db2.gz ZLRGKWULYKQEPR-UKTHLTGXSA-N 0 0 268.699 3.646 40 30 CHEBRN CC[C@H](C)n1nc(OCc2cc(C)ccc2C)c(C#N)c1N ZINC000225833763 567925322 /nfs/dbraw/zinc/92/53/22/567925322.db2.gz IHRRIRKGCZKNFR-ZDUSSCGKSA-N 0 0 298.390 3.504 40 30 CHEBRN C=CCOc1ccc(NC(=S)N[C@H](C)CCC)cc1 ZINC000225383663 567929105 /nfs/dbraw/zinc/92/91/05/567929105.db2.gz CLUYWPRFGFIOSK-GFCCVEGCSA-N 0 0 278.421 3.726 40 30 CHEBRN CN(C)c1ccc(/N=C/c2c[nH]c3ccccc23)cc1 ZINC000000298291 567929383 /nfs/dbraw/zinc/92/93/83/567929383.db2.gz FWKMZBHEBVYEQP-WOJGMQOQSA-N 0 0 263.344 3.985 40 30 CHEBRN COc1ccc2[nH]c(-c3ccccc3)c(/C=N/O)c2c1 ZINC000408774842 567933124 /nfs/dbraw/zinc/93/31/24/567933124.db2.gz XTMMOENHJLWNQU-LICLKQGHSA-N 0 0 266.300 3.652 40 30 CHEBRN C=CCc1cc(C=O)ccc1OCc1ccccc1C#N ZINC000408847990 567933278 /nfs/dbraw/zinc/93/32/78/567933278.db2.gz OTTXFWIGHANQIC-UHFFFAOYSA-N 0 0 277.323 3.678 40 30 CHEBRN CCOc1ccc(/C=N/c2oc(C)c(C)c2C#N)cc1OC ZINC000408919616 567933745 /nfs/dbraw/zinc/93/37/45/567933745.db2.gz ZCISAKNIGHZXQN-VXLYETTFSA-N 0 0 298.342 3.926 40 30 CHEBRN C=CCc1cc(/C=N/O)cc(OC)c1OCc1ccccc1 ZINC000409067268 567934008 /nfs/dbraw/zinc/93/40/08/567934008.db2.gz PZLSNOAKPRHSMH-XDHOZWIPSA-N 0 0 297.354 3.811 40 30 CHEBRN CCn1c(C)cc(/C=N/c2cc(C(=O)OC)ccc2C)c1C ZINC000409094205 567934019 /nfs/dbraw/zinc/93/40/19/567934019.db2.gz BVDMWANMSRTTIU-YBFXNURJSA-N 0 0 298.386 3.970 40 30 CHEBRN O=C(C=CNc1cccc(F)c1)c1ccc(F)cc1 ZINC000409343980 567934971 /nfs/dbraw/zinc/93/49/71/567934971.db2.gz IKOBKOAYOQGKBN-CMDGGOBGSA-N 0 0 259.255 3.773 40 30 CHEBRN CC(=CC(=O)c1ccc(C)o1)NCc1ccc(C)cc1 ZINC000409358339 567934994 /nfs/dbraw/zinc/93/49/94/567934994.db2.gz LKTFBEDRDHSXHW-JLHYYAGUSA-N 0 0 269.344 3.773 40 30 CHEBRN O=C1c2ccccc2C/C1=C\c1cc2c(cc1Cl)OCO2 ZINC000409372405 567935000 /nfs/dbraw/zinc/93/50/00/567935000.db2.gz LLDBOJQWBUGPME-WUXMJOGZSA-N 0 0 298.725 3.891 40 30 CHEBRN O=C1CCCCC1=NNc1ccc(N2CCCCC2)cc1 ZINC000100563390 567936832 /nfs/dbraw/zinc/93/68/32/567936832.db2.gz SUFSHLSOMFYULF-KNTRCKAVSA-N 0 0 285.391 3.588 40 30 CHEBRN C=CCN1C(=O)/C(=C\c2ccc(CC)cc2)SC1=S ZINC000002992931 567937851 /nfs/dbraw/zinc/93/78/51/567937851.db2.gz GGUDXSKINSZTAS-JLHYYAGUSA-N 0 0 289.425 3.636 40 30 CHEBRN CCCOc1cccc(/C=N/NCc2ccccc2OC)c1 ZINC000020762873 567947089 /nfs/dbraw/zinc/94/70/89/567947089.db2.gz GUPHXRWREOPYQI-CPNJWEJPSA-N 0 0 298.386 3.608 40 30 CHEBRN Cc1ccc(CN=Nc2ccc(C(F)(F)F)cn2)cc1 ZINC000006297246 567948081 /nfs/dbraw/zinc/94/80/81/567948081.db2.gz KVUBISSLZVVKMZ-UFWORHAWSA-N 0 0 279.265 3.855 40 30 CHEBRN C=CCOc1ccccc1C=NN=c1[nH]c2ccccc2[nH]1 ZINC000057609329 567948211 /nfs/dbraw/zinc/94/82/11/567948211.db2.gz ZOHWRSHDUQIBJN-LDADJPATSA-N 0 0 292.342 3.574 40 30 CHEBRN CC(C)N1c2ccc(/C=N/O)cc2[C@@H](C)CC1(C)C ZINC000223546410 567950031 /nfs/dbraw/zinc/95/00/31/567950031.db2.gz MPTRCHVMWXXKIQ-VAKHEIKFSA-N 0 0 260.381 3.995 40 30 CHEBRN CCc1ccc2c(c1)C(=NNc1ccc(C)cc1C)C(=O)N2 ZINC000223726832 567950375 /nfs/dbraw/zinc/95/03/75/567950375.db2.gz LZWLUEKNBQUABO-UHFFFAOYSA-N 0 0 293.370 3.634 40 30 CHEBRN Cc1ccc(NN=C2c3cc(Cl)ccc3NC2=O)cc1C ZINC000223741007 567950848 /nfs/dbraw/zinc/95/08/48/567950848.db2.gz QZMYYVNFKQUZMQ-UHFFFAOYSA-N 0 0 299.761 3.725 40 30 CHEBRN CC1(C)COc2ccc(C(=O)/C=C/c3ccco3)cc2OC1 ZINC000225371783 567953267 /nfs/dbraw/zinc/95/32/67/567953267.db2.gz HJPCITPGOOGODD-VOTSOKGWSA-N 0 0 298.338 3.973 40 30 CHEBRN CCCCn1c(C#N)cc(N)c1Cc1ccc(C)cc1 ZINC000225851989 567955011 /nfs/dbraw/zinc/95/50/11/567955011.db2.gz RUYUXHGDXCZHEO-UHFFFAOYSA-N 0 0 267.376 3.641 40 30 CHEBRN CCCOc1ccc2nc(N=NC(C)C)sc2c1 ZINC000216872620 570306881 /nfs/dbraw/zinc/30/68/81/570306881.db2.gz QKIUIMYVXUHBKK-UHFFFAOYSA-N 0 0 263.366 3.893 40 30 CHEBRN N#Cc1cnc2cc(C(F)(F)F)ccc2c1Cl ZINC000016697532 570366617 /nfs/dbraw/zinc/36/66/17/570366617.db2.gz AOFHTWFQIYUQSG-UHFFFAOYSA-N 0 0 256.614 3.779 40 30 CHEBRN C[C@H]1CCc2sc(NC(=O)C(C)(C)C)c(C#N)c2C1 ZINC000000270836 570387543 /nfs/dbraw/zinc/38/75/43/570387543.db2.gz JJIFEYAWLSFDIE-VIFPVBQESA-N 0 0 276.405 3.729 40 30 CHEBRN CCCCCCCC(=O)OCCc1scnc1C ZINC000095618235 571797983 /nfs/dbraw/zinc/79/79/83/571797983.db2.gz OGJATLSJIMPQBD-UHFFFAOYSA-N 0 0 269.410 3.898 40 30 endogenous,in-man CHEBRN C=CCn1c(C#N)cc(N)c1Oc1cccc(Cl)c1 ZINC000225881735 1125482817 /nfs/dbraw/zinc/48/28/17/1125482817.db2.gz WCUMOCFXFDOYTO-UHFFFAOYSA-N 0 0 273.723 3.574 40 30 CHEBRN C=C(C)C(=O)Oc1ccc(/N=N\c2ccccc2)ccc1=O ZINC000100472146 1118093467 /nfs/dbraw/zinc/09/34/67/1118093467.db2.gz SWAJMNNRRFKLMQ-HNENSFHCSA-N 0 0 294.310 3.944 40 30 CHEBRN O=C(c1c(F)cccc1C(F)(F)F)C(F)(F)F ZINC000075903021 1120271867 /nfs/dbraw/zinc/27/18/67/1120271867.db2.gz WVBWEJWIXSXFMT-UHFFFAOYSA-N 0 0 260.108 3.590 40 30 CHEBRN Fc1ccc2[nH]c(C(F)(F)F)nc2c1C(F)(F)F ZINC000258837512 1120485964 /nfs/dbraw/zinc/48/59/64/1120485964.db2.gz TUZWYKBGECUTOW-UHFFFAOYSA-N 0 0 272.123 3.740 40 30 CHEBRN Cc1cc(-c2ccccc2)c(C#N)c(SCC#N)n1 ZINC000005739649 1120873890 /nfs/dbraw/zinc/87/38/90/1120873890.db2.gz KEZGUMVIZHVJOX-UHFFFAOYSA-N 0 0 265.341 3.544 40 30 CHEBRN COc1ccc(/C=C2/Oc3ccc(C)cc3C2=O)cc1 ZINC000206110384 1121004692 /nfs/dbraw/zinc/00/46/92/1121004692.db2.gz NPBIMCNSCIKCAV-MHWRWJLKSA-N 0 0 266.296 3.620 40 30 CHEBRN CN(C)c1ccc(N=C2C=CC(=O)c3ccccc32)cc1 ZINC000256124601 1121718618 /nfs/dbraw/zinc/71/86/18/1121718618.db2.gz VRZJGENLTNRAIG-UHFFFAOYSA-N 0 0 276.339 3.626 40 30 CHEBRN Brc1ccccc1C=NNc1ccccc1 ZINC000256080965 1121719003 /nfs/dbraw/zinc/71/90/03/1121719003.db2.gz 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170130487 /nfs/dbraw/zinc/13/04/87/170130487.db2.gz DVRQTKFVQZWFFT-KNTRCKAVSA-N 0 0 281.355 3.688 40 30 CHEBRN CN(C)/N=C/c1ccc(-c2cccc(Br)c2)o1 ZINC000005912324 170154382 /nfs/dbraw/zinc/15/43/82/170154382.db2.gz FAJUNMFEMLMKAN-OQLLNIDSSA-N 0 0 293.164 3.605 40 30 CHEBRN C#CCn1c2ccccc2nc1-c1cc2ccccc2[nH]1 ZINC000006184796 170181254 /nfs/dbraw/zinc/18/12/54/170181254.db2.gz YHPJILDVYNXDRF-UHFFFAOYSA-N 0 0 271.323 3.818 40 30 CHEBRN C=CCOc1ccccc1CNc1ccc(OC)cc1 ZINC000006320105 170190957 /nfs/dbraw/zinc/19/09/57/170190957.db2.gz YYEMLGJPMYLCJW-UHFFFAOYSA-N 0 0 269.344 3.872 40 30 CHEBRN CO/C=C1\CCc2c3ccc(OC)cc3ccc2C1=O ZINC000006379031 170196437 /nfs/dbraw/zinc/19/64/37/170196437.db2.gz MICOFICETPMCPE-ZRDIBKRKSA-N 0 0 268.312 3.508 40 30 CHEBRN C=CCOc1ccc(C(=O)Nc2ccc(F)c(F)c2)cc1 ZINC000008041384 170316012 /nfs/dbraw/zinc/31/60/12/170316012.db2.gz BXNHPCWGSQHJHE-UHFFFAOYSA-N 0 0 289.281 3.782 40 30 CHEBRN C=C(C)COc1cccc(C(=O)Nc2cccc(OC)c2)c1 ZINC000008570586 170341247 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/nfs/dbraw/zinc/83/76/12/567837612.db2.gz KEBDHNBHNYNNIX-KDKDSYKCSA-N 0 0 294.807 3.652 40 30 CHEBRN O=C1C=CC(=NN=C2c3ccccc3-c3ccccc32)C=C1 ZINC000001599187 567838874 /nfs/dbraw/zinc/83/88/74/567838874.db2.gz QGLWMQNAHROHRB-UHFFFAOYSA-N 0 0 284.318 3.556 40 30 CHEBRN CCO[C@]1(c2ccccc2)OC(c2ccccc2)=CC1=O ZINC000001671661 567841063 /nfs/dbraw/zinc/84/10/63/567841063.db2.gz HRDNBGSAFKJSAE-GOSISDBHSA-N 0 0 280.323 3.516 40 30 CHEBRN O=C1C2=C(C=CC2)C1(c1ccccc1)c1ccccc1 ZINC000001684252 567841491 /nfs/dbraw/zinc/84/14/91/567841491.db2.gz YMDIEQVVPISBAM-UHFFFAOYSA-N 0 0 258.320 3.812 40 30 CHEBRN CC(=O)C1=CN(c2ccccc2)C(=O)C[C@H]1c1ccccc1 ZINC000004267717 567856720 /nfs/dbraw/zinc/85/67/20/567856720.db2.gz BDYKEFSTQAJLHU-KRWDZBQOSA-N 0 0 291.350 3.680 40 30 CHEBRN Cc1csc(N=NCc2c(O)ccc3ccccc32)n1 ZINC000004338827 567857100 /nfs/dbraw/zinc/85/71/00/567857100.db2.gz OQAYEPLAKSZYKN-LZYBPNLTSA-N 0 0 283.356 3.756 40 30 CHEBRN CC(=NNc1nc2ccccc2n1C)c1ccc(C)cc1 ZINC000408645704 567859232 /nfs/dbraw/zinc/85/92/32/567859232.db2.gz ALWNYBGKGOSZGZ-UYRXBGFRSA-N 0 0 278.359 3.718 40 30 CHEBRN C[C@@]1(C(=O)N2c3ccccc3C=C[C@@H]2C#N)C[C@@H]2C=C[C@H]1C2 ZINC000005046118 567859308 /nfs/dbraw/zinc/85/93/08/567859308.db2.gz AMWAJWADXUTYQD-PSFFPDNBSA-N 0 0 290.366 3.541 40 30 CHEBRN C/C(=N\NCc1ccc(Cl)cc1)c1ccc(O)cc1 ZINC000408711939 567859965 /nfs/dbraw/zinc/85/99/65/567859965.db2.gz RMFXNKIAESPXHJ-WOJGMQOQSA-N 0 0 274.751 3.559 40 30 CHEBRN Clc1nc2ccccc2nc1N=NCc1ccccc1 ZINC000015225176 567870635 /nfs/dbraw/zinc/87/06/35/567870635.db2.gz KOJDYXJTBAGOFE-LICLKQGHSA-N 0 0 282.734 3.729 40 30 CHEBRN O=C1ON=C(c2ccccc2)/C1=C\C=C/c1ccccc1 ZINC000017176009 567875315 /nfs/dbraw/zinc/87/53/15/567875315.db2.gz CBJRQTXYKQLWTN-YTLDOUCOSA-N 0 0 275.307 3.587 40 30 CHEBRN CSc1ccc(/N=C/c2ccc3c(c2)OCO3)cc1 ZINC000018024631 567876198 /nfs/dbraw/zinc/87/61/98/567876198.db2.gz GGBZSUVPYWBODB-CXUHLZMHSA-N 0 0 271.341 3.888 40 30 CHEBRN COc1ccccc1C(=O)/C=C/c1ccccc1F ZINC000032108981 567885414 /nfs/dbraw/zinc/88/54/14/567885414.db2.gz WEXUAFOLXMLTSX-ZHACJKMWSA-N 0 0 256.276 3.730 40 30 CHEBRN CCOC(=O)c1cccc(NC=CC(=O)c2ccccc2)c1 ZINC000032100049 567885579 /nfs/dbraw/zinc/88/55/79/567885579.db2.gz JMPFILSUWLHVHO-VAWYXSNFSA-N 0 0 295.338 3.672 40 30 CHEBRN COc1ccc(/C=C2/CC[C@H]3C(=O)CCC[C@]3(C)C2=O)cc1 ZINC000033940189 567887012 /nfs/dbraw/zinc/88/70/12/567887012.db2.gz ICUCUBJKXKPDLK-IIQDMIMZSA-N 0 0 298.382 3.817 40 30 CHEBRN C=CCOC(=O)c1ccc2nc(-c3ccncc3)sc2c1 ZINC000073635274 567893298 /nfs/dbraw/zinc/89/32/98/567893298.db2.gz HZYAGPRIAJLAOO-UHFFFAOYSA-N 0 0 296.351 3.701 40 30 CHEBRN COc1ccc([C@H](C#N)NC23CC4CC(CC(C4)C2)C3)cc1 ZINC000073316297 567902970 /nfs/dbraw/zinc/90/29/70/567902970.db2.gz AJXZTNMCDRQZJT-ZSWVUIPGSA-N 0 0 296.414 3.818 40 30 CHEBRN N#CCC(=O)c1ccc(Br)c(C(F)(F)F)c1 ZINC000097447217 567910654 /nfs/dbraw/zinc/91/06/54/567910654.db2.gz RFHQUEYMYNAQSE-UHFFFAOYSA-N 0 0 292.054 3.564 40 30 CHEBRN O=[N+]([O-])c1cccc(/C=N/c2ccc(Cl)cc2)c1 ZINC000100031148 567911851 /nfs/dbraw/zinc/91/18/51/567911851.db2.gz WVWIAWOOTNQWGY-OQLLNIDSSA-N 0 0 260.680 3.999 40 30 CHEBRN CCOC1=C/C(=N\c2ccccc2)c2ccccc2C1=O ZINC000100343816 567912888 /nfs/dbraw/zinc/91/28/88/567912888.db2.gz SDEYZPXQIHUZOA-KNTRCKAVSA-N 0 0 277.323 3.924 40 30 CHEBRN CC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F ZINC000100499706 567913273 /nfs/dbraw/zinc/91/32/73/567913273.db2.gz VWTBFPMOWRXGBE-UHFFFAOYSA-N 0 0 296.079 3.905 40 30 CHEBRN O=C(C=CNc1ccccn1)c1ccc(Cl)cc1 ZINC000101003804 567914325 /nfs/dbraw/zinc/91/43/25/567914325.db2.gz WXXHFZLFNUHSEB-CSKARUKUSA-N 0 0 258.708 3.544 40 30 CHEBRN Cc1cc2c(c(Cl)c1)OC(=C\c1ccco1)/C2=N/O ZINC000104311984 567916499 /nfs/dbraw/zinc/91/64/99/567916499.db2.gz RKXBYZLTAYVGCO-XJARGUHHSA-N 0 0 275.691 3.853 40 30 CHEBRN Cc1cc(/C=N/O)cnc1SC1CCCCC1 ZINC000072222783 567922375 /nfs/dbraw/zinc/92/23/75/567922375.db2.gz GSXYIMDTUAJALC-OQLLNIDSSA-N 0 0 250.367 3.623 40 30 CHEBRN C=C[C@H](C)CCOC(=O)c1snnc1-c1cccs1 ZINC000223846572 567925439 /nfs/dbraw/zinc/92/54/39/567925439.db2.gz XBZMTUNDPUZCMJ-VIFPVBQESA-N 0 0 294.401 3.636 40 30 CHEBRN C=CCOc1ccc(NC(=S)NCCC(C)C)cc1 ZINC000225380859 567929028 /nfs/dbraw/zinc/92/90/28/567929028.db2.gz VUOXVBNHGGMLRO-UHFFFAOYSA-N 0 0 278.421 3.584 40 30 CHEBRN C=CCSc1ccccc1C(=O)N[C@@H](C)C(C)C ZINC000225222361 567929050 /nfs/dbraw/zinc/92/90/50/567929050.db2.gz LMQMNNSPQAFAQO-LBPRGKRZSA-N 0 0 263.406 3.739 40 30 CHEBRN C=CC[C@H](c1ccccc1)N(C(C)=O)c1ccco1 ZINC000000355883 567929587 /nfs/dbraw/zinc/92/95/87/567929587.db2.gz KWAXAMVLUTXYKN-OAHLLOKOSA-N 0 0 255.317 3.950 40 30 CHEBRN O=C(O/N=C/c1ccccc1Cl)c1ccc(F)cc1 ZINC000000138133 567929625 /nfs/dbraw/zinc/92/96/25/567929625.db2.gz BMWGIRCPOMTRLU-RQZCQDPDSA-N 0 0 277.682 3.670 40 30 CHEBRN Cc1cccc(NC(=O)[C@@H](C#N)Cc2cccs2)c1C ZINC000000419688 567929964 /nfs/dbraw/zinc/92/99/64/567929964.db2.gz SWXXNXFGCOAKQZ-CYBMUJFWSA-N 0 0 284.384 3.686 40 30 CHEBRN N#Cc1cccc(Nc2cc(Cl)nc(C(F)(F)F)n2)c1 ZINC000236115169 567931837 /nfs/dbraw/zinc/93/18/37/567931837.db2.gz NJXBYDQGNNFOKP-UHFFFAOYSA-N 0 0 298.655 3.764 40 30 CHEBRN C(=C/c1ccco1)\C=N\c1ccc(N2CCOCC2)cc1 ZINC000408931004 567933602 /nfs/dbraw/zinc/93/36/02/567933602.db2.gz FYTDEFVUFFPGMB-LIZGREPBSA-N 0 0 282.343 3.532 40 30 CHEBRN Cc1nn(-c2ccccc2)c(C)c1/N=C/c1ccccc1O ZINC000408973805 567933628 /nfs/dbraw/zinc/93/36/28/567933628.db2.gz BVAZWUOBSBNRCH-XDHOZWIPSA-N 0 0 291.354 3.945 40 30 CHEBRN CC1=NOC(=O)/C1=C\c1cccc(OCc2ccccc2)c1 ZINC000409067225 567934047 /nfs/dbraw/zinc/93/40/47/567934047.db2.gz ONPQZIUMBNILAV-BOPFTXTBSA-N 0 0 293.322 3.582 40 30 CHEBRN O=C1CCCC1=CNc1ccccc1C(F)(F)F ZINC000409180936 567934705 /nfs/dbraw/zinc/93/47/05/567934705.db2.gz ZHAQMYOVIMTBMT-HJWRWDBZSA-N 0 0 255.239 3.754 40 30 CHEBRN Brc1ccc(/C=N/c2ccccn2)cc1 ZINC000100056070 567935729 /nfs/dbraw/zinc/93/57/29/567935729.db2.gz HOLYWUDKEDAGBK-OQLLNIDSSA-N 0 0 261.122 3.595 40 30 CHEBRN CCCCCCCOC(=O)C(Cl)(Cl)Cl ZINC000001682718 567937440 /nfs/dbraw/zinc/93/74/40/567937440.db2.gz RESXQXYZQVQEDT-UHFFFAOYSA-N 0 0 261.576 3.870 40 30 CHEBRN CCOc1ccc(/C=N/c2ccccc2)cc1OC ZINC000006964109 567938880 /nfs/dbraw/zinc/93/88/80/567938880.db2.gz CUBAPDBEWASFDS-SFQUDFHCSA-N 0 0 255.317 3.845 40 30 CHEBRN CCCCNc1c(C#N)cnc2cc(Cl)ccc21 ZINC000031614148 567939195 /nfs/dbraw/zinc/93/91/95/567939195.db2.gz WCOSQQOERDYONH-UHFFFAOYSA-N 0 0 259.740 3.972 40 30 CHEBRN Fc1ccc(/C=N/NCc2ccc(Cl)cc2)cc1 ZINC000010118828 567940096 /nfs/dbraw/zinc/94/00/96/567940096.db2.gz NIJUACVWFPPFKM-VCHYOVAHSA-N 0 0 262.715 3.603 40 30 CHEBRN Cc1ccc(C(=O)N(CCC#N)c2ccccc2)cc1 ZINC000016291875 567944310 /nfs/dbraw/zinc/94/43/10/567944310.db2.gz QNSRCDHFCUDWOU-UHFFFAOYSA-N 0 0 264.328 3.556 40 30 CHEBRN O=C1ON=C(c2cccc(Cl)c2)/C1=C/c1ccccc1 ZINC000012375786 567949253 /nfs/dbraw/zinc/94/92/53/567949253.db2.gz SJMOUPBYWVUYRG-ZROIWOOFSA-N 0 0 283.714 3.685 40 30 CHEBRN Cc1ccccc1CNC(=S)Nc1ccc(CC#N)cc1 ZINC000225308778 567953035 /nfs/dbraw/zinc/95/30/35/567953035.db2.gz IVFJZKUNJMPQRZ-UHFFFAOYSA-N 0 0 295.411 3.548 40 30 CHEBRN CCCOc1ccc(NC(=O)C2(C)CCCC2)c(C#N)c1 ZINC000225788157 567954932 /nfs/dbraw/zinc/95/49/32/567954932.db2.gz JWPLNFSKGCLIFU-UHFFFAOYSA-N 0 0 286.375 3.866 40 30 CHEBRN CCn1c2ccccc2nc1NN=Cc1ccccc1OC ZINC000408692805 570217226 /nfs/dbraw/zinc/21/72/26/570217226.db2.gz VWLOZOHSJYSGGW-LDADJPATSA-N 0 0 294.358 3.511 40 30 CHEBRN COc1ccc(/C=N\N/C(=N/c2ccccc2)SC)cc1 ZINC000038169512 570230173 /nfs/dbraw/zinc/23/01/73/570230173.db2.gz FFJOWHGIXLUEOQ-ATVHPVEESA-N 0 0 299.399 3.669 40 30 CHEBRN C=CCn1c(CC2CCCCC2)ccc1C(=O)OC ZINC000226024187 570268919 /nfs/dbraw/zinc/26/89/19/570268919.db2.gz DSWUFCDQOFMLAE-UHFFFAOYSA-N 0 0 261.365 3.584 40 30 CHEBRN CCOc1cc(/C=C2\Cc3ccccc3C2=O)ccc1OC ZINC000003506175 570278952 /nfs/dbraw/zinc/27/89/52/570278952.db2.gz BFMOQKHOTOSHFZ-XNTDXEJSSA-N 0 0 294.350 3.916 40 30 CHEBRN Cc1ccc(C)c(NC(=O)c2ccc(C#N)cc2F)c1 ZINC000014258158 570286725 /nfs/dbraw/zinc/28/67/25/570286725.db2.gz BYCNLEVKLKOVAY-UHFFFAOYSA-N 0 0 268.291 3.567 40 30 CHEBRN C#C[C@@]1(O)CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]21C ZINC000003830792 570321831 /nfs/dbraw/zinc/32/18/31/570321831.db2.gz BFPYWIDHMRZLRN-WKWVNEEDSA-N 0 0 296.410 3.613 40 30 world CHEBRN C[Si](C)(C#Cc1ccccc1)C#Cc1ccccc1 ZINC000195889168 570336123 /nfs/dbraw/zinc/33/61/23/570336123.db2.gz LRBLIVYQOCFXPX-UHFFFAOYSA-N 0 0 260.412 3.877 40 30 CHEBRN CCSC1=CC(=O)C[C@@H](c2ccc3c(c2)OCO3)S1 ZINC000026896847 570356804 /nfs/dbraw/zinc/35/68/04/570356804.db2.gz ZQPYCFWKTTZPQI-ZDUSSCGKSA-N 0 0 294.397 3.757 40 30 CHEBRN O=C1CCCCCC1=CNc1ccc(F)cc1F ZINC000006234923 570381381 /nfs/dbraw/zinc/38/13/81/570381381.db2.gz LWNNDBPXGUCDBY-MDZDMXLPSA-N 0 0 251.276 3.794 40 30 CHEBRN CN(C)c1ccc(NC=C2CCCCCC2=O)cc1 ZINC000006027049 570381522 /nfs/dbraw/zinc/38/15/22/570381522.db2.gz NVSNAILYZCNGKL-OUKQBFOZSA-N 0 0 258.365 3.582 40 30 CHEBRN Cc1ccc(Cc2ccc(C#N)n2CC(C)C)cc1 ZINC000226029412 1125484035 /nfs/dbraw/zinc/48/40/35/1125484035.db2.gz VCODAJXLUKFDJF-UHFFFAOYSA-N 0 0 252.361 3.915 40 30 CHEBRN Cc1c(C#N)c(-c2ccc(C)cc2)nn1C(C)(C)C ZINC000408925750 1127762146 /nfs/dbraw/zinc/76/21/46/1127762146.db2.gz STMJGHXONLZMEI-UHFFFAOYSA-N 0 0 253.349 3.794 40 30 CHEBRN O=C1C=CCCc2ccc(O)c(c2)-c2cc(ccc2O)CC1 ZINC000255274226 1118541937 /nfs/dbraw/zinc/54/19/37/1118541937.db2.gz VWORGKSAVUQKSQ-UHFFFAOYSA-N 0 0 294.350 3.769 40 30 biogenic,in-vitro CHEBRN N#Cc1c2c(sc1/N=C/c1cc(O)ccc1O)CCCC2 ZINC000101208705 1120587856 /nfs/dbraw/zinc/58/78/56/1120587856.db2.gz PBFLETRCIBZYRP-GIJQJNRQSA-N 0 0 298.367 3.660 40 30 CHEBRN N#Cc1cn(C(=O)C(Cl)(Cl)Cl)c2ccccc12 ZINC000226361385 1121232320 /nfs/dbraw/zinc/23/23/20/1121232320.db2.gz RZENNWOPHRTBOI-UHFFFAOYSA-N 0 0 287.533 3.523 40 30 CHEBRN CCN(CC)S/C(=N/c1ccc(C)cc1)N(C)C ZINC000255187841 1121697127 /nfs/dbraw/zinc/69/71/27/1121697127.db2.gz HCHKCEMHDZCYRI-CCEZHUSRSA-N 0 0 265.426 3.534 40 30 CHEBRN Cc1ccc(N/N=C2\SC(=N)N=C2c2ccccc2)cc1 ZINC000111910004 1122489205 /nfs/dbraw/zinc/48/92/05/1122489205.db2.gz RIOSNJWDKLLRSK-ODQBTOOBSA-N 0 0 294.383 3.891 40 30 CHEBRN C(#Cc1ccccc1)CSc1nc2ccccc2[nH]1 ZINC000013233798 1123542793 /nfs/dbraw/zinc/54/27/93/1123542793.db2.gz KFQMMGGSRYAVAL-UHFFFAOYSA-N 0 0 264.353 3.707 40 30 CHEBRN Cc1cc(C#N)c(C)n1-c1sc(C)c(C)c1C#N ZINC000223717805 1125444954 /nfs/dbraw/zinc/44/49/54/1125444954.db2.gz FWVFPHQDPCFHBO-UHFFFAOYSA-N 0 0 255.346 3.516 40 30 CHEBRN O=C1C=CC(=O)C1c1ccc(N=Nc2ccccc2)cc1 ZINC000409060376 230411778 /nfs/dbraw/zinc/41/17/78/230411778.db2.gz ZJQPHKDZGNBJOH-UHFFFAOYSA-N 0 0 276.295 3.894 40 30 CHEBRN COc1ccc(C=C2CCC(C(=O)C(F)(F)F)=C2O)cc1 ZINC000409345395 230413487 /nfs/dbraw/zinc/41/34/87/230413487.db2.gz IFFZERYLRAAIKN-TXXRRDSISA-N 0 0 298.260 3.816 40 30 CHEBRN Cc1nccn1[C@H](/C(=N\O)c1ccccc1)c1ccccc1 ZINC000104158496 230393456 /nfs/dbraw/zinc/39/34/56/230393456.db2.gz HWPPYMYFINLSSO-CIJMEZBMSA-N 0 0 291.354 3.659 40 30 CHEBRN FC(F)C(F)(F)C(F)(F)C(F)(F)Br ZINC000095707943 185018268 /nfs/dbraw/zinc/01/82/68/185018268.db2.gz VPZIQULETJOWKK-UHFFFAOYSA-N 0 0 280.940 3.510 40 30 CHEBRN O=[N+]([O-])c1ccc(NN=Cc2c[nH]c3ccccc23)cc1 ZINC000096991571 185149474 /nfs/dbraw/zinc/14/94/74/185149474.db2.gz SZXLLFMXEKZWSA-YVLHZVERSA-N 0 0 280.287 3.522 40 30 CHEBRN COc1cccc(/N=C/c2cccn2-c2ccc(O)cc2)c1 ZINC000100281211 185710244 /nfs/dbraw/zinc/71/02/44/185710244.db2.gz FIVSKHLZEHASKJ-CPNJWEJPSA-N 0 0 292.338 3.942 40 30 CHEBRN CC(=O)Nc1ccc(NC(C)=CC(=O)c2ccccc2)cc1 ZINC000100245773 185709659 /nfs/dbraw/zinc/70/96/59/185709659.db2.gz ZFDBAHKBTNEPFX-OUKQBFOZSA-N 0 0 294.354 3.844 40 30 CHEBRN CO[C@@H](C)c1cnccc1C(C)=C1Nc2ccccc2C1=O ZINC000104151392 185912971 /nfs/dbraw/zinc/91/29/71/185912971.db2.gz KTZQXQUQDUKULH-OOIIIRTPSA-N 0 0 294.354 3.828 40 30 CHEBRN CCOc1cc(Cl)cc(C#N)c1OCC(C)C ZINC000225290221 189746065 /nfs/dbraw/zinc/74/60/65/189746065.db2.gz WIACPGGBLOEQQL-UHFFFAOYSA-N 0 0 253.729 3.645 40 30 CHEBRN Cc1cccc(C(=O)O/N=C2\C=C(C)C(=O)C=C2C(C)C)c1 ZINC000006216845 184532756 /nfs/dbraw/zinc/53/27/56/184532756.db2.gz VSIXJXUXHGFQBK-KNTRCKAVSA-N 0 0 297.354 3.619 40 30 CHEBRN C=C(C)C(=O)OCCCCCCCCCOC(=O)C(=C)C ZINC000039363493 184546677 /nfs/dbraw/zinc/54/66/77/184546677.db2.gz YJVIKVWFGPLAFS-UHFFFAOYSA-N 0 0 296.407 3.956 40 30 CHEBRN CCCCCCCCCCCC(=O)OC[C@@H]1CO1 ZINC000072399897 256879393 /nfs/dbraw/zinc/87/93/93/256879393.db2.gz PTLZMJYQEBOHHM-AWEZNQCLSA-N 0 0 256.386 3.849 40 30 in-vitro CHEBRN N#CC1(c2ccc(NC(=O)c3ccc(F)cc3F)cc2)CC1 ZINC000222966180 130791739 /nfs/dbraw/zinc/79/17/39/130791739.db2.gz AMDNWERYYWNOGQ-UHFFFAOYSA-N 0 0 298.292 3.772 40 30 CHEBRN Cc1ccc2c(c1)C(=NNc1cccc(Cl)c1C)C(=O)N2 ZINC000223722973 130795767 /nfs/dbraw/zinc/79/57/67/130795767.db2.gz FKRPGMVOPAODSO-UHFFFAOYSA-N 0 0 299.761 3.725 40 30 CHEBRN CCOc1cccc(/C=N/N=C/c2cccc(OCC)c2)c1 ZINC000002166369 169778611 /nfs/dbraw/zinc/77/86/11/169778611.db2.gz NKMUBYOEMHBPBN-IWGRKNQJSA-N 0 0 296.370 3.937 40 30 CHEBRN Cc1ccc(Cl)cc1/N=C1\c2ccccc2N(C)C1=O ZINC000003155934 169861423 /nfs/dbraw/zinc/86/14/23/169861423.db2.gz SZQAGEYDZRBEFK-OBGWFSINSA-N 0 0 284.746 3.746 40 30 CHEBRN C=C(C)[C@H]1CC[C@H](C)O[C@H]1c1ccc2c(c1)OCO2 ZINC000004005937 169928823 /nfs/dbraw/zinc/92/88/23/169928823.db2.gz WDZGUUIUJGFBQD-GHJWDPDVSA-N 0 0 260.333 3.848 40 30 CHEBRN COc1ccc2c(c1)C(=O)C[C@@H]1[C@](C)(C#N)CCC[C@]21C ZINC000004403844 169965929 /nfs/dbraw/zinc/96/59/29/169965929.db2.gz OGYLAELZNRMFJC-FGTMMUONSA-N 0 0 283.371 3.869 40 30 CHEBRN C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000004887119 170036300 /nfs/dbraw/zinc/03/63/00/170036300.db2.gz UMDCOKNNLDEKJB-DYKIIFRCSA-N 0 0 286.415 3.655 40 30 in-vitro CHEBRN O=C(C=CNc1ccccc1[N+](=O)[O-])c1ccc(F)cc1 ZINC000004905324 170039214 /nfs/dbraw/zinc/03/92/14/170039214.db2.gz FKAFHBWJSAZJKG-KTKRTIGZSA-N 0 0 286.262 3.542 40 30 CHEBRN C=CCNc1cc(C)nc2cc(-c3ccc(C)cc3)nn21 ZINC000004966178 170046391 /nfs/dbraw/zinc/04/63/91/170046391.db2.gz FJHQVYNCVLCBBJ-UHFFFAOYSA-N 0 0 278.359 3.611 40 30 CHEBRN O=C(N=C1SCCS1)Nc1cccc(Cl)c1 ZINC000005328482 170085860 /nfs/dbraw/zinc/08/58/60/170085860.db2.gz QWAHGPUVBNPUSO-UHFFFAOYSA-N 0 0 272.782 3.708 40 30 CHEBRN C=CCC1(c2ccccc2)C(=O)c2ccccc2C1=O ZINC000005377206 170091337 /nfs/dbraw/zinc/09/13/37/170091337.db2.gz MVCQSHRLIBAQHU-UHFFFAOYSA-N 0 0 262.308 3.580 40 30 CHEBRN C/C(=N/Cc1ccccc1)[C@@](C)(O)c1ccccc1 ZINC000005502779 170104930 /nfs/dbraw/zinc/10/49/30/170104930.db2.gz WMRCVTRGHBYCMT-OLCHLOJWSA-N 0 0 253.345 3.555 40 30 CHEBRN C=C1CC[C@@H]([N+](=O)[O-])[C@](C)(N=O)CC[C@@H]2[C@H]1CC2(C)C ZINC000005741646 170135858 /nfs/dbraw/zinc/13/58/58/170135858.db2.gz IXMGPRFXGAEAOT-KYEXWDHISA-N 0 0 280.368 3.949 40 30 CHEBRN O=C(C=CNc1ccc(Cl)cn1)c1ccc(F)cc1 ZINC000005894093 170151598 /nfs/dbraw/zinc/15/15/98/170151598.db2.gz VIMUYBZZONZDKF-FPLPWBNLSA-N 0 0 276.698 3.683 40 30 CHEBRN COc1ccc(OC)c(/C=C2\Cc3ccccc3C2=O)c1 ZINC000006017988 170168364 /nfs/dbraw/zinc/16/83/64/170168364.db2.gz AQIGYOBITVDOJL-GXDHUFHOSA-N 0 0 280.323 3.526 40 30 CHEBRN COc1ccc(C(=O)C=C2SCCCS2)cc1 ZINC000006145713 170179481 /nfs/dbraw/zinc/17/94/81/170179481.db2.gz UNQWGZKPWILKCP-UHFFFAOYSA-N 0 0 266.387 3.589 40 30 CHEBRN Clc1ccc2c(c1)nccc2NN=Cc1ccccn1 ZINC000006347197 170194577 /nfs/dbraw/zinc/19/45/77/170194577.db2.gz TYTACXUNNKNYKN-VXLYETTFSA-N 0 0 282.734 3.729 40 30 CHEBRN COc1cc(Cl)cc(C=NNc2ccccc2)c1O ZINC000006380663 170196353 /nfs/dbraw/zinc/19/63/53/170196353.db2.gz LMZFVIJANSJRJV-CXUHLZMHSA-N 0 0 276.723 3.500 40 30 CHEBRN O=C(ON=C1CCCCC1)c1ccccc1Cl ZINC000006829301 170247595 /nfs/dbraw/zinc/24/75/95/170247595.db2.gz KSYVZSYEFKPWII-UHFFFAOYSA-N 0 0 251.713 3.817 40 30 CHEBRN COc1ccc(C(=O)/C=C/c2cccc(C)c2)c(OC)c1 ZINC000006867154 170251185 /nfs/dbraw/zinc/25/11/85/170251185.db2.gz PEWJYAVCWGKKPN-JXMROGBWSA-N 0 0 282.339 3.908 40 30 CHEBRN Cc1ccc(Nc2ccc([N+](=O)[O-])cc2C#N)c(C)c1 ZINC000008056087 170316527 /nfs/dbraw/zinc/31/65/27/170316527.db2.gz GAWHAKQTUQIWEY-UHFFFAOYSA-N 0 0 267.288 3.827 40 30 CHEBRN CCOc1ccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1 ZINC000008321619 170330865 /nfs/dbraw/zinc/33/08/65/170330865.db2.gz PCBWWLBUVIBWNW-IZZDOVSWSA-N 0 0 297.310 3.890 40 30 CHEBRN COc1ccc(/C=C/C(=O)c2ccccc2C)cc1OC ZINC000008322505 170331070 /nfs/dbraw/zinc/33/10/70/170331070.db2.gz JKMRTOZNTGQUBG-CSKARUKUSA-N 0 0 282.339 3.908 40 30 CHEBRN CC1(C)CC(=O)C=C(Nc2ccc(Cl)c([N+](=O)[O-])c2)C1 ZINC000017087088 170725471 /nfs/dbraw/zinc/72/54/71/170725471.db2.gz XXULZEAZGXYTQI-UHFFFAOYSA-N 0 0 294.738 3.933 40 30 CHEBRN CN(C)c1ccc(/C=N/c2cc(Cl)ccc2O)cc1 ZINC000018189376 170746589 /nfs/dbraw/zinc/74/65/89/170746589.db2.gz UTNGYBHXKKSJOQ-LICLKQGHSA-N 0 0 274.751 3.862 40 30 CHEBRN O/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1 ZINC000020437077 171202267 /nfs/dbraw/zinc/20/22/67/171202267.db2.gz MAOLWMOVMYZMQJ-FRKPEAEDSA-N 0 0 255.195 3.774 40 30 CHEBRN COc1ccccc1CN/N=C(\C)c1ccc(C)cc1 ZINC000020762323 171272031 /nfs/dbraw/zinc/27/20/31/171272031.db2.gz FSUHGACXKAHFGD-XMHGGMMESA-N 0 0 268.360 3.517 40 30 CHEBRN Nc1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=N/O ZINC000022241179 171381572 /nfs/dbraw/zinc/38/15/72/171381572.db2.gz QEYORUQSHPRAST-LGMDPLHJSA-N 0 0 279.126 3.783 40 30 CHEBRN CON(/C=C1\C(=O)[C@@]2(C)CC[C@@H]1C2(C)C)c1ccccc1 ZINC000033368417 171786700 /nfs/dbraw/zinc/78/67/00/171786700.db2.gz HRFIHUOLFYANGY-AGUXBPQBSA-N 0 0 285.387 3.964 40 30 CHEBRN CN(C)C(=S)N=C(Nc1ccccc1)c1ccccc1 ZINC000033846470 171822595 /nfs/dbraw/zinc/82/25/95/171822595.db2.gz LFXYOOXQXCNIDM-UHFFFAOYSA-N 0 0 283.400 3.612 40 30 CHEBRN O=[N+]([O-])c1ccc(NN=Cc2ccc3ncccc3c2)cc1 ZINC000035189690 172043798 /nfs/dbraw/zinc/04/37/98/172043798.db2.gz UTDGBHPGEVDGRI-WQRHYEAKSA-N 0 0 292.298 3.589 40 30 CHEBRN FC(F)(F)c1cc(NCCS)c2ccccc2n1 ZINC000036533610 172638620 /nfs/dbraw/zinc/63/86/20/172638620.db2.gz POAJVTSNBNZECZ-UHFFFAOYSA-N 0 0 272.295 3.595 40 30 CHEBRN CC(=O)C1=C(C)OC(C)=C[C@]12Nc1cc(Cl)ccc1O2 ZINC000040545387 174324764 /nfs/dbraw/zinc/32/47/64/174324764.db2.gz UHGLWGHQEBIAEJ-OAHLLOKOSA-N 0 0 291.734 3.638 40 30 CHEBRN CC(=O)C1=C(C)OC(C)=C[C@]12Nc1cc(C)cc(C)c1O2 ZINC000040546151 174325022 /nfs/dbraw/zinc/32/50/22/174325022.db2.gz DDNJZWGTMPJESO-QGZVFWFLSA-N 0 0 285.343 3.601 40 30 CHEBRN CCCC(=O)Nc1ccc2nc(N=NC(C)C)sc2c1 ZINC000072229635 176343967 /nfs/dbraw/zinc/34/39/67/176343967.db2.gz OTVUEKXLHLMTJV-UHFFFAOYSA-N 0 0 290.392 3.843 40 30 CHEBRN CN(C)c1ccc(/C=C\C(=O)CCc2ccccc2)cc1 ZINC000013404956 260070672 /nfs/dbraw/zinc/07/06/72/260070672.db2.gz MWLRUEOORITBAF-PTNGSMBKSA-N 0 0 279.383 3.968 40 30 CHEBRN Cc1cc(N2CCOCC2)ccc1/C=N/c1ccc(F)cc1 ZINC000409104517 261136238 /nfs/dbraw/zinc/13/62/38/261136238.db2.gz JIWUORAIXRBIHJ-DEDYPNTBSA-N 0 0 298.361 3.721 40 30 CHEBRN C=CCc1cc(/C=N/c2ccco2)cc(OCC)c1O ZINC000059249959 262387378 /nfs/dbraw/zinc/38/73/78/262387378.db2.gz VZMDUALKHXQDFG-GZTJUZNOSA-N 0 0 271.316 3.863 40 30 CHEBRN CCCCCCCSc1nsc(NC(=O)CC)n1 ZINC000100529781 327214402 /nfs/dbraw/zinc/21/44/02/327214402.db2.gz FCSGTFPIENQNDJ-UHFFFAOYSA-N 0 0 287.454 3.949 40 30 CHEBRN CCCCCCCCOC(=O)c1ccc(O)c(OC)c1 ZINC000001747312 520039302 /nfs/dbraw/zinc/03/93/02/520039302.db2.gz CITHDNJMIRGMHS-UHFFFAOYSA-N 0 0 280.364 3.918 40 30 CHEBRN Cc1cccc(C(=O)n2ccc3ccc(C#N)cc32)c1 ZINC000216961199 534629321 /nfs/dbraw/zinc/62/93/21/534629321.db2.gz MNEIZWQDHVPNEC-UHFFFAOYSA-N 0 0 260.296 3.510 40 30 CHEBRN COc1cccc(C(=O)/C=C/c2cccc(OC)c2OC)c1 ZINC000005720956 525780174 /nfs/dbraw/zinc/78/01/74/525780174.db2.gz MWFBHUXYAWDUIL-ZHACJKMWSA-N 0 0 298.338 3.609 40 30 CHEBRN C=CCOc1ccc(NC(=O)Nc2cccc(OC)c2)cc1 ZINC000225762097 526893866 /nfs/dbraw/zinc/89/38/66/526893866.db2.gz AKFCMVQSJURHKC-UHFFFAOYSA-N 0 0 298.342 3.904 40 30 CHEBRN CC(=NNc1ccccc1C(F)(F)F)c1ccccn1 ZINC000007786925 527538609 /nfs/dbraw/zinc/53/86/09/527538609.db2.gz BTNFXJQZNJHJRY-VXLYETTFSA-N 0 0 279.265 3.937 40 30 CHEBRN CCCCCCCNC(=O)c1cc(Cl)ccc1O ZINC000001689022 528134139 /nfs/dbraw/zinc/13/41/39/528134139.db2.gz YFNANJGMMSELJY-UHFFFAOYSA-N 0 0 269.772 3.746 40 30 CHEBRN C/C=C\C=C\C=C/CCC=CC(=O)NCC(C)(C)O ZINC000015146195 571732789 /nfs/dbraw/zinc/73/27/89/571732789.db2.gz LHFKHAVGGJJQFF-JRNWQWJGSA-N 0 0 263.381 3.739 40 30 endogenous,in-man CHEBRN CCc1ccc(O)c(/N=C/c2cccc([N+](=O)[O-])c2)c1 ZINC000000060471 566873448 /nfs/dbraw/zinc/87/34/48/566873448.db2.gz NVPKJNWDRQXFEC-MHWRWJLKSA-N 0 0 270.288 3.613 40 30 CHEBRN Cc1c(C#N)sc(NN=C2C=CC(=O)C=C2)c1C#N ZINC000016249592 566938720 /nfs/dbraw/zinc/93/87/20/566938720.db2.gz ILPMPKYHYAPUBQ-WUKNDPDISA-N 0 0 268.301 3.921 40 30 CHEBRN C[C@@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@H]1CC[C@]2(C)O ZINC000000001836 566943535 /nfs/dbraw/zinc/94/35/35/566943535.db2.gz ZXSWTMLNIIZPET-BVPSZOQCSA-N 0 0 288.431 3.879 40 30 CHEBRN O=CCCc1cc(C(F)(F)F)cc(Cl)c1F ZINC000106491095 567047825 /nfs/dbraw/zinc/04/78/25/567047825.db2.gz SBDIFGHHDKKVRI-UHFFFAOYSA-N 0 0 254.610 3.629 40 30 CHEBRN C=CCCc1c(Br)cncc1Br ZINC000199762265 567049721 /nfs/dbraw/zinc/04/97/21/567049721.db2.gz RJZGRPIFVRIZAR-UHFFFAOYSA-N 0 0 290.986 3.725 40 30 CHEBRN CCOc1cc(/C=N/c2ccccc2)ccc1OC ZINC000006960455 567075724 /nfs/dbraw/zinc/07/57/24/567075724.db2.gz VWGCQNINHPXHIC-SFQUDFHCSA-N 0 0 255.317 3.845 40 30 CHEBRN CCOc1ccccc1/C=N/NCc1ccccc1Cl ZINC000008811277 567082544 /nfs/dbraw/zinc/08/25/44/567082544.db2.gz JUXONWQMWAQATN-XDHOZWIPSA-N 0 0 288.778 3.862 40 30 CHEBRN Cc1cc(/C=N/c2ccc([N+](=O)[O-])cc2C)cc(C)c1O ZINC000105843679 567095075 /nfs/dbraw/zinc/09/50/75/567095075.db2.gz MYJNQEHIHVERIB-RQZCQDPDSA-N 0 0 284.315 3.976 40 30 CHEBRN CCOC(=O)c1cccc(/N=C\c2cc(C)c(O)c(C)c2)c1 ZINC000109024224 567095352 /nfs/dbraw/zinc/09/53/52/567095352.db2.gz YLUVQGAOKCMLAR-ODLFYWEKSA-N 0 0 297.354 3.936 40 30 CHEBRN CCCn1c(C#N)cc(N)c1Oc1ccc(C)c(C)c1 ZINC000225885503 567149362 /nfs/dbraw/zinc/14/93/62/567149362.db2.gz QUSXTBMUJFABAF-UHFFFAOYSA-N 0 0 269.348 3.761 40 30 CHEBRN CCCCCCCCC(=O)C(=O)c1ccc(O)cc1[O-] ZINC000001563305 567837886 /nfs/dbraw/zinc/83/78/86/567837886.db2.gz WDIFCFDQBXPIKJ-UHFFFAOYSA-N 0 0 278.348 3.600 40 30 CHEBRN c1ccc(N=C(c2ccccn2)c2ccccn2)cc1 ZINC000001585419 567838547 /nfs/dbraw/zinc/83/85/47/567838547.db2.gz DWSFZZIQBIOPDI-UHFFFAOYSA-N 0 0 259.312 3.646 40 30 CHEBRN CCCCCCCCC[C@@]1(C)O[C@H]1C(=O)OCC ZINC000001633920 567840063 /nfs/dbraw/zinc/84/00/63/567840063.db2.gz YHCBZNQNUSFQOF-DZGCQCFKSA-N 0 0 256.386 3.848 40 30 CHEBRN CCCCOP(=O)(C[C@@H](C)C#N)OCCCC ZINC000001653072 567840305 /nfs/dbraw/zinc/84/03/05/567840305.db2.gz DJCAPYRBBFUCDR-LBPRGKRZSA-N 0 0 261.302 3.973 40 30 CHEBRN O=C(/C=C\c1ccc(Br)cc1)c1cccnc1 ZINC000004566999 567858133 /nfs/dbraw/zinc/85/81/33/567858133.db2.gz QJKIFNQGWYHMFT-YVMONPNESA-N 0 0 288.144 3.740 40 30 CHEBRN CC(C)(C)c1cc(NC=CC(=O)c2ccc(F)cc2)no1 ZINC000005726724 567859694 /nfs/dbraw/zinc/85/96/94/567859694.db2.gz RUSACFVBSAGIRS-HJWRWDBZSA-N 0 0 288.322 3.920 40 30 CHEBRN COc1ccc(NC=CC(=O)c2ccc(O)cc2)c(OC)c1 ZINC000408718535 567860653 /nfs/dbraw/zinc/86/06/53/567860653.db2.gz VZGUKJJIURDNLL-FJFAKMIUSA-N 0 0 299.326 3.711 40 30 CHEBRN CS/C(=N\C#N)SCOc1nc2ccccc2s1 ZINC000015441933 567870801 /nfs/dbraw/zinc/87/08/01/567870801.db2.gz DKLIWCZHITVSKT-ACCUITESSA-N 0 0 295.414 3.566 40 30 CHEBRN Cc1ccc(C(=O)/C=C/Oc2cccc([N+](=O)[O-])c2)cc1 ZINC000016291692 567872683 /nfs/dbraw/zinc/87/26/83/567872683.db2.gz ROTRTXXMYBAFQE-MDZDMXLPSA-N 0 0 283.283 3.679 40 30 CHEBRN CC(=O)/C(=C\c1ccc(N(C)C)cc1)c1ccccc1 ZINC000016957427 567874008 /nfs/dbraw/zinc/87/40/08/567874008.db2.gz BYNFFMSILXVXSI-QGOAFFKASA-N 0 0 265.356 3.882 40 30 CHEBRN CC[C@@H](C)CC(C)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000016927855 567874160 /nfs/dbraw/zinc/87/41/60/567874160.db2.gz IDWRVKRTUHQZTE-QFPXSISXSA-N 0 0 294.311 3.727 40 30 CHEBRN Oc1ccccc1/C=N/N=C\c1c(O)ccc2ccccc21 ZINC000016919837 567874276 /nfs/dbraw/zinc/87/42/76/567874276.db2.gz PHRNPTKIRJLLDZ-ZZUVKVOASA-N 0 0 290.322 3.704 40 30 CHEBRN O=C1/C(=C\c2ccnc3cc(Cl)ccc23)N2CCC1CC2 ZINC000016951261 567874297 /nfs/dbraw/zinc/87/42/97/567874297.db2.gz CDTJGYWUOJDHTR-CXUHLZMHSA-N 0 0 298.773 3.524 40 30 CHEBRN CC(=O)Oc1ccccc1C(=O)/C=C\c1ccccc1 ZINC000017314057 567875472 /nfs/dbraw/zinc/87/54/72/567875472.db2.gz CTSJOUULMDGHKP-QXMHVHEDSA-N 0 0 266.296 3.508 40 30 CHEBRN COc1cc(C)cc(C(=O)/C=C\c2ccccc2)c1O ZINC000017314473 567875735 /nfs/dbraw/zinc/87/57/35/567875735.db2.gz YDTZQVNVCMFHSQ-HJWRWDBZSA-N 0 0 268.312 3.605 40 30 CHEBRN CN1C/C(=C\c2ccccc2)C(=O)/C(=C\c2ccccc2)C1 ZINC000028495382 567883905 /nfs/dbraw/zinc/88/39/05/567883905.db2.gz GHSYIDDDJZZVKM-MGYAYREDSA-N 0 0 289.378 3.668 40 30 CHEBRN COc1ccccc1/C=C/C(=O)c1ccccc1OC ZINC000032115955 567885794 /nfs/dbraw/zinc/88/57/94/567885794.db2.gz HFNIVOHFLDWPRC-VAWYXSNFSA-N 0 0 268.312 3.600 40 30 CHEBRN CC(C)(C)OC(=O)N1CCC[C@H]1/C=C/C(=O)C(C)(C)C ZINC000252486662 567893831 /nfs/dbraw/zinc/89/38/31/567893831.db2.gz HOBZAXIYUFPQOM-VMPCVLLUSA-N 0 0 281.396 3.557 40 30 CHEBRN CCCCCCCCCCCC[NH2+]CCC(=O)[O-] ZINC000059157254 567896437 /nfs/dbraw/zinc/89/64/37/567896437.db2.gz AEDQNOLIADXSBB-UHFFFAOYSA-N 0 0 257.418 3.972 40 30 CHEBRN N#Cc1c(Cl)nc2c(c1-c1cccc(F)c1)CCC2 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COc1ccc(N=Cc2ccc(N(C)C)cc2)cc1 ZINC000256081029 524450212 /nfs/dbraw/zinc/45/02/12/524450212.db2.gz KBXXRLKOQDYBQW-UHFFFAOYSA-N 0 0 254.333 3.512 40 30 CHEBRN c1ccc(N=NCCSCCN=Nc2ccccc2)cc1 ZINC000008647741 527495409 /nfs/dbraw/zinc/49/54/09/527495409.db2.gz WQXCCJULORSYER-MJZABRMRSA-N 0 0 298.415 3.915 40 30 CHEBRN Cc1ccc(Nc2ccc(N)cc2C#N)cc1Cl ZINC000041020454 570403215 /nfs/dbraw/zinc/40/32/15/570403215.db2.gz FHNICPNVDOOILQ-UHFFFAOYSA-N 0 0 257.724 3.846 40 30 CHEBRN O/N=C/c1cccc(-c2nc3ccccc3s2)c1 ZINC000041127491 566827608 /nfs/dbraw/zinc/82/76/08/566827608.db2.gz ABADWVMEBCNBPK-OQLLNIDSSA-N 0 0 254.314 3.771 40 30 CHEBRN N#C[C@H]1C2c3ccccc3C(c3ccccc32)[C@@]1(Cl)C#N ZINC000255187132 566836719 /nfs/dbraw/zinc/83/67/19/566836719.db2.gz BKDGOMXFZDSBJP-FCCDEINASA-N 0 0 290.753 3.918 40 30 CHEBRN N#Cc1ccccc1-c1ccc(Br)cc1 ZINC000001260349 566860964 /nfs/dbraw/zinc/86/09/64/566860964.db2.gz ZPMUHWJOMVSGTR-UHFFFAOYSA-N 0 0 258.118 3.988 40 30 CHEBRN C[C@](O)(C#Cc1ccccc1)c1nc2ccccc2s1 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Cc1cc(Br)cc(C#N)c1OCC(C)C ZINC000225287036 189745892 /nfs/dbraw/zinc/74/58/92/189745892.db2.gz OZHSJGUHENXHAI-UHFFFAOYSA-N 0 0 268.154 3.664 40 30 CHEBRN CCCCOc1c(C#N)cc(Cl)cc1OCC ZINC000225290169 189746318 /nfs/dbraw/zinc/74/63/18/189746318.db2.gz ZMVGLULYWFNJOG-UHFFFAOYSA-N 0 0 253.729 3.789 40 30 CHEBRN Cc1cccc(CNC(=S)Nc2ccc(CC#N)cc2)c1 ZINC000225426479 189750387 /nfs/dbraw/zinc/75/03/87/189750387.db2.gz BIHONWJMLVBGEB-UHFFFAOYSA-N 0 0 295.411 3.548 40 30 CHEBRN CCCCn1c(C#N)cc(N)c1Oc1cccc(OC)c1 ZINC000225883792 189767366 /nfs/dbraw/zinc/76/73/66/189767366.db2.gz SACRLRRMKOJYOL-UHFFFAOYSA-N 0 0 285.347 3.543 40 30 CHEBRN CC(C)CSc1nc(N)c(C#N)c(C2CCCCC2)n1 ZINC000225894908 189767531 /nfs/dbraw/zinc/76/75/31/189767531.db2.gz QRUDHKZSKDTIIK-UHFFFAOYSA-N 0 0 290.436 3.726 40 30 CHEBRN CC(C)(C)c1cc(COC[C@@H]2CO2)cc(C(C)(C)C)c1O ZINC000000155542 169556870 /nfs/dbraw/zinc/55/68/70/169556870.db2.gz GRLAJGAEYISQST-CYBMUJFWSA-N 0 0 292.419 3.903 40 30 CHEBRN C=CCOc1ccc(NC(=S)N[C@@H](C)CCC)cc1 ZINC000225383635 130809579 /nfs/dbraw/zinc/80/95/79/130809579.db2.gz CLUYWPRFGFIOSK-LBPRGKRZSA-N 0 0 278.421 3.726 40 30 CHEBRN CCOc1ccc(/C=N/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000004141130 169937667 /nfs/dbraw/zinc/93/76/67/169937667.db2.gz BPTOTKGOZHNMFL-LFIBNONCSA-N 0 0 270.288 3.744 40 30 CHEBRN C[C@@H]1Cc2cc(O)ccc2/C(=N/OC(=O)c2ccccc2)C1 ZINC000004474084 169970354 /nfs/dbraw/zinc/97/03/54/169970354.db2.gz QEHLUTXXXZWWJH-KRZJZYHWSA-N 0 0 295.338 3.536 40 30 CHEBRN CC/N=C1\S/C(=C\c2ccc(Cl)cc2)C(=O)N1CC ZINC000005372388 170090339 /nfs/dbraw/zinc/09/03/39/170090339.db2.gz VVQMPUQFULXXFN-GNMDZJRLSA-N 0 0 294.807 3.652 40 30 CHEBRN C=CCc1ccccc1NS(=O)(=O)c1ccc(C)cc1 ZINC000005392733 170093970 /nfs/dbraw/zinc/09/39/70/170093970.db2.gz BZOPPVBGWHYSQN-UHFFFAOYSA-N 0 0 287.384 3.524 40 30 CHEBRN CCN(CC)C(=S)S[C@H]1CCCCCC/C1=N\O ZINC000005452963 170100299 /nfs/dbraw/zinc/10/02/99/170100299.db2.gz QBMYRHXINIHCCU-SEVUAYLXSA-N 0 0 288.482 3.899 40 30 CHEBRN COc1ccc(/C=C/C(=O)C=C2SCCCS2)cc1 ZINC000005513419 170106346 /nfs/dbraw/zinc/10/63/46/170106346.db2.gz CXDJLUUJYIQMLF-ZZXKWVIFSA-N 0 0 292.425 3.989 40 30 CHEBRN O=C(C=CNc1ccc(F)cc1F)c1ccc(F)cc1 ZINC000005569373 170114651 /nfs/dbraw/zinc/11/46/51/170114651.db2.gz LKQFJICYGLHEBY-FPLPWBNLSA-N 0 0 277.245 3.912 40 30 CHEBRN C=CCNC(=S)Nc1nc2c(ccc3ccccc23)s1 ZINC000005631257 170121890 /nfs/dbraw/zinc/12/18/90/170121890.db2.gz SDDZZMTYVSSCHH-UHFFFAOYSA-N 0 0 299.424 3.922 40 30 CHEBRN O=c1[nH]c2ccc(/N=C/C=C\c3ccccc3Cl)cc2[nH]1 ZINC000005678657 170127810 /nfs/dbraw/zinc/12/78/10/170127810.db2.gz WIRDFHGOAXHYSC-HYKPSHSXSA-N 0 0 297.745 3.925 40 30 CHEBRN CC(=CNNc1ccc(C)cc1)N=Nc1ccccc1 ZINC000006212372 170182849 /nfs/dbraw/zinc/18/28/49/170182849.db2.gz DTVKCVHJAUAIRW-XFDFJKANSA-N 0 0 266.348 3.881 40 30 CHEBRN C=CCOc1ccc(CNc2ccccc2)cc1OC ZINC000006320054 170191101 /nfs/dbraw/zinc/19/11/01/170191101.db2.gz KNKFAGKERQPXTH-UHFFFAOYSA-N 0 0 269.344 3.872 40 30 CHEBRN O=C1C(Cl)=C(Cl)C[C@]2(Cl)[C@@H]3C=C[C@@H](C3)[C@@]12Cl ZINC000006761099 170241524 /nfs/dbraw/zinc/24/15/24/170241524.db2.gz OALPGBHXUVVIAG-FGISIZDDSA-N 0 0 297.996 3.810 40 30 CHEBRN COc1cccc(/C=C/C(=O)c2ccccc2)c1OC ZINC000006898253 170254060 /nfs/dbraw/zinc/25/40/60/170254060.db2.gz MGTKFVPIOWZSND-VAWYXSNFSA-N 0 0 268.312 3.600 40 30 CHEBRN COc1ccc(OC)c(C(=O)/C=C/c2cccc(F)c2)c1 ZINC000007744813 170300067 /nfs/dbraw/zinc/30/00/67/170300067.db2.gz QAKGVBPFDIQTCI-SOFGYWHQSA-N 0 0 286.302 3.739 40 30 CHEBRN Cc1cc(C)n(Cc2cccc3ccccc32)c(=O)c1C#N ZINC000008783279 170356113 /nfs/dbraw/zinc/35/61/13/170356113.db2.gz JVXZBEOYYBUVOD-UHFFFAOYSA-N 0 0 288.350 3.538 40 30 CHEBRN CCO/C(C)=N\OC(=O)c1cc(Cl)ccc1Cl ZINC000017021618 170721651 /nfs/dbraw/zinc/72/16/51/170721651.db2.gz XHETYNBKRFZTFL-AUWJEWJLSA-N 0 0 276.119 3.520 40 30 CHEBRN N#Cc1cc(N)ccc1Nc1cccc(Br)c1 ZINC000020135105 171022517 /nfs/dbraw/zinc/02/25/17/171022517.db2.gz JXJGKAALZHMRSX-UHFFFAOYSA-N 0 0 288.148 3.647 40 30 CHEBRN Clc1nc2ccccc2nc1N=NCc1cccs1 ZINC000032647139 171742331 /nfs/dbraw/zinc/74/23/31/171742331.db2.gz VPZIBJLXRUVJFV-OVCLIPMQSA-N 0 0 288.763 3.791 40 30 CHEBRN Cc1c(Cl)cccc1Nc1ccc(C#N)cc1N ZINC000035674486 172345098 /nfs/dbraw/zinc/34/50/98/172345098.db2.gz RUAJUXXHYCDDQM-UHFFFAOYSA-N 0 0 257.724 3.846 40 30 CHEBRN N#Cc1ccc(Nc2cccc(Br)c2)c(N)c1 ZINC000035674578 172345161 /nfs/dbraw/zinc/34/51/61/172345161.db2.gz KPBLEPNARCLVKY-UHFFFAOYSA-N 0 0 288.148 3.647 40 30 CHEBRN Cc1nc2c(nc(SCC#N)nc2-c2ccccc2)s1 ZINC000035682723 172353625 /nfs/dbraw/zinc/35/36/25/172353625.db2.gz KSECFHXMZJMARU-UHFFFAOYSA-N 0 0 298.396 3.677 40 30 CHEBRN CSc1ccc(C=NNc2ccc([N+](=O)[O-])cc2)cc1 ZINC000038198748 174136697 /nfs/dbraw/zinc/13/66/97/174136697.db2.gz RMFPZJBQZMODMX-GDNBJRDFSA-N 0 0 287.344 3.763 40 30 CHEBRN C=CCNC(=O)[C@H](CC)Sc1ccc(Cl)cc1 ZINC000038755954 174154752 /nfs/dbraw/zinc/15/47/52/174154752.db2.gz STSGNWDDIYUNEI-LBPRGKRZSA-N 0 0 269.797 3.513 40 30 CHEBRN COc1ccc(-c2ccc(C#N)o2)c(Br)c1 ZINC000057353749 175594739 /nfs/dbraw/zinc/59/47/39/175594739.db2.gz MXGHJUFUIKMDND-UHFFFAOYSA-N 0 0 278.105 3.589 40 30 CHEBRN C=CCOC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1 ZINC000073640145 176481049 /nfs/dbraw/zinc/48/10/49/176481049.db2.gz OHYRHUVUAGYEDS-UHFFFAOYSA-N 0 0 287.271 3.506 40 30 CHEBRN CCN(CC)c1ccc(/N=C/c2cccn2C)cc1 ZINC000409101917 261136748 /nfs/dbraw/zinc/13/67/48/261136748.db2.gz BXONHFBKYSMBTN-GHRIWEEISA-N 0 0 255.365 3.622 40 30 CHEBRN CC(=O)c1ccc(N=Cc2ccc(N3CCCC3)o2)cc1 ZINC000059138599 262386911 /nfs/dbraw/zinc/38/69/11/262386911.db2.gz KUXCNHCJCGJBDW-LDADJPATSA-N 0 0 282.343 3.833 40 30 CHEBRN CCN1c2cc(OC)c(C#N)cc2[C@H](C)CC1(C)C ZINC000260722527 328055138 /nfs/dbraw/zinc/05/51/38/328055138.db2.gz PPDCTZORJQIEQE-LLVKDONJSA-N 0 0 258.365 3.679 40 30 CHEBRN Cn1cc(C=NN=c2[nH]c3ccccc3[nH]2)c2ccccc21 ZINC000040510750 327121221 /nfs/dbraw/zinc/12/12/21/327121221.db2.gz LMAXKUWVWNIUSD-VCHYOVAHSA-N 0 0 289.342 3.501 40 30 CHEBRN C[C@]12CC[C@@H]3[C@H](C=CC4=CC(=O)CC[C@]43C)[C@H]1CCC2=O ZINC000257346323 333186459 /nfs/dbraw/zinc/18/64/59/333186459.db2.gz YEWSFUFGMDJFFG-RTYCURFASA-N 0 0 284.399 3.863 40 30 CHEBRN C/C(=N\c1ncc(C)s1)c1cc2ccccc2oc1=O ZINC000068601444 518473975 /nfs/dbraw/zinc/47/39/75/518473975.db2.gz NBWGUZSESMITIB-LICLKQGHSA-N 0 0 284.340 3.699 40 30 CHEBRN CC(C)c1ccc2c(c1)C(=NNc1ccccc1)C(=O)N2 ZINC000058625430 519840519 /nfs/dbraw/zinc/84/05/19/519840519.db2.gz LIHOIIOCSCTMEJ-UHFFFAOYSA-N 0 0 279.343 3.578 40 30 CHEBRN Cc1cccc(C(=O)O/N=C2\C=C(C(C)C)C(=O)C=C2C)c1 ZINC000016779855 534628815 /nfs/dbraw/zinc/62/88/15/534628815.db2.gz ICRXSQNXXFERKE-KNTRCKAVSA-N 0 0 297.354 3.619 40 30 CHEBRN C[C@]12CC=C3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2O ZINC000256434072 525343677 /nfs/dbraw/zinc/34/36/77/525343677.db2.gz IUFOPOQNYKRRML-AEIBSFOJSA-N 0 0 286.415 3.799 40 30 CHEBRN C=CCCCCCCCCC(=O)NC[C@H]1CCCCO1 ZINC000005600930 527113866 /nfs/dbraw/zinc/11/38/66/527113866.db2.gz DMWUJSKSHBLVNC-MRXNPFEDSA-N 0 0 281.440 3.979 40 30 CHEBRN C#CCOc1cccc(/C=C/C(=O)c2ccc(C)cc2)c1 ZINC000408692145 527116891 /nfs/dbraw/zinc/11/68/91/527116891.db2.gz FHAOMSWWXABONQ-FMIVXFBMSA-N 0 0 276.335 3.903 40 30 CHEBRN C=CCc1ccc(OC(=O)Cc2ccccc2)c(OC)c1 ZINC000000410080 527246758 /nfs/dbraw/zinc/24/67/58/527246758.db2.gz JEEUACXJJPNYOL-UHFFFAOYSA-N 0 0 282.339 3.572 40 30 CHEBRN CCCCCCCCC[C@@H]1OC[C@H](COCC)O1 ZINC000001676089 528127244 /nfs/dbraw/zinc/12/72/44/528127244.db2.gz MLLVLMAYMFVOSY-LSDHHAIUSA-N 0 0 258.402 3.905 40 30 CHEBRN C=CC(C)(C)c1c(OC)oc2cccc(C)c2c1=O ZINC000015120965 566835631 /nfs/dbraw/zinc/83/56/31/566835631.db2.gz WAPMVTHIMHEOAB-UHFFFAOYSA-N 0 0 258.317 3.574 40 30 biogenic,in-vitro CHEBRN C=CCN(C(=O)Nc1ccccc1)c1ccccc1 ZINC000016138298 566896392 /nfs/dbraw/zinc/89/63/92/566896392.db2.gz WQEDFYYALLLXAV-UHFFFAOYSA-N 0 0 252.317 3.911 40 30 CHEBRN CCCCC[C@@](C)(O)C#C[C@@](C)(O)CCCCC ZINC000017300725 566926008 /nfs/dbraw/zinc/92/60/08/566926008.db2.gz FNYZVVKXIJDMPU-IYBDPMFKSA-N 0 0 254.414 3.652 40 30 CHEBRN C/C(=N/OCC(=O)Nc1c(C)cccc1C)c1ccccc1 ZINC000033939032 566953919 /nfs/dbraw/zinc/95/39/19/566953919.db2.gz ANPHKXTXQCEYCS-HKWRFOASSA-N 0 0 296.370 3.683 40 30 CHEBRN C#C[C@@H]1CC[C@@H]2[C@@H]1CC[C@@H]1[C@H]3CCC(=O)C=C3CC[C@@H]21 ZINC000390822331 566984791 /nfs/dbraw/zinc/98/47/91/566984791.db2.gz HESWQHRGYBCVSD-LPSXLJMFSA-N 0 0 268.400 3.988 40 30 CHEBRN N#CCCCOc1ccc(Cl)cc1Br ZINC000019473215 567044426 /nfs/dbraw/zinc/04/44/26/567044426.db2.gz UOYBOUKDLNQCIU-UHFFFAOYSA-N 0 0 274.545 3.785 40 30 CHEBRN C#CCOc1cccc(CNc2ccc(Cl)cc2)c1 ZINC000006295436 567077324 /nfs/dbraw/zinc/07/73/24/567077324.db2.gz XOQMHFRIQVTOPC-UHFFFAOYSA-N 0 0 271.747 3.964 40 30 CHEBRN COc1ccc(C(=O)C=CNc2ccc(F)c(C)c2)cc1 ZINC000107761811 567095404 /nfs/dbraw/zinc/09/54/04/567095404.db2.gz WJLHQOUPWLNNIU-MDZDMXLPSA-N 0 0 285.318 3.951 40 30 CHEBRN CC[C@@H](C)n1nc(OCc2ccc(C)c(C)c2)c(C#N)c1N ZINC000225833833 567147651 /nfs/dbraw/zinc/14/76/51/567147651.db2.gz YQNQMMHYTWWNJH-CYBMUJFWSA-N 0 0 298.390 3.504 40 30 CHEBRN CC[C@@H](C)n1c(C#N)cc(N)c1Cc1ccccc1 ZINC000225852612 567149195 /nfs/dbraw/zinc/14/91/95/567149195.db2.gz KGOMCKOCHVILDT-GFCCVEGCSA-N 0 0 253.349 3.504 40 30 CHEBRN CCCCCc1c(N)cc(C#N)n1CCOc1ccccc1 ZINC000225861379 567149506 /nfs/dbraw/zinc/14/95/06/567149506.db2.gz XODDUCLKYZOJOM-UHFFFAOYSA-N 0 0 297.402 3.754 40 30 CHEBRN Cc1nc2cc(N=Cc3ccc(N(C)C)cc3)ccc2[nH]1 ZINC000000354985 567826328 /nfs/dbraw/zinc/82/63/28/567826328.db2.gz PERNZBPWQDADRT-WOJGMQOQSA-N 0 0 278.359 3.688 40 30 CHEBRN CC/N=C1/S/C(=C/c2cccc(Cl)c2)C(=O)N1CC ZINC000035041843 567837504 /nfs/dbraw/zinc/83/75/04/567837504.db2.gz SSNMXSNJPBBUHA-KDKDSYKCSA-N 0 0 294.807 3.652 40 30 CHEBRN CCCCCCCC(=O)Oc1ccc2c(c1)OCO2 ZINC000001663777 567840478 /nfs/dbraw/zinc/84/04/78/567840478.db2.gz KUCFEHHWZWWUAM-UHFFFAOYSA-N 0 0 264.321 3.681 40 30 CHEBRN COc1ccc2c(c1)[C@]1(C)CCC[C@H](C)C1=CC2=O ZINC000001678457 567841464 /nfs/dbraw/zinc/84/14/64/567841464.db2.gz SGPVRWVPLQDUHP-APPDUMDISA-N 0 0 256.345 3.896 40 30 CHEBRN Cc1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)s1 ZINC000408596537 567855398 /nfs/dbraw/zinc/85/53/98/567855398.db2.gz ZXHICFDUEJRIOE-RIYZIHGNSA-N 0 0 276.317 3.515 40 30 CHEBRN CC(C)C(=O)Cc1nc2ccccc2nc1CC(=O)C(C)C ZINC000004235774 567856170 /nfs/dbraw/zinc/85/61/70/567856170.db2.gz HCIXNLNBQMWXTM-VULZFCBJSA-N 0 0 298.386 3.742 40 30 CHEBRN O=C(/C=C/c1cc2c(cc1Cl)OCO2)c1ccccc1 ZINC000408618504 567856654 /nfs/dbraw/zinc/85/66/54/567856654.db2.gz DBKIZUOGVBZJHO-VOTSOKGWSA-N 0 0 286.714 3.965 40 30 CHEBRN COc1ccc(/C=C\C(=O)c2ccc(OC)cc2)cc1 ZINC000004900751 567859229 /nfs/dbraw/zinc/85/92/29/567859229.db2.gz HDXVSZWKIHQDES-XGICHPGQSA-N 0 0 268.312 3.600 40 30 CHEBRN N#Cc1ccc(CSc2n[nH]c(-c3ccccc3)n2)cc1 ZINC000005210095 567859564 /nfs/dbraw/zinc/85/95/64/567859564.db2.gz YXSXZMCSVFURNT-UHFFFAOYSA-N 0 0 292.367 3.636 40 30 CHEBRN CC1=NN(c2ccccc2)C(=O)C1=CNc1ccc(C)cc1 ZINC000408743286 567860901 /nfs/dbraw/zinc/86/09/01/567860901.db2.gz ZSMWYDGZDFUBJF-MIQLPHMESA-N 0 0 291.354 3.736 40 30 CHEBRN N#CC1(NC(=O)c2c(Cl)cccc2Cl)CCCCC1 ZINC000012357193 567862768 /nfs/dbraw/zinc/86/27/68/567862768.db2.gz RSZGTOVNWFWFDF-UHFFFAOYSA-N 0 0 297.185 3.950 40 30 CHEBRN COc1cccc(/C=C(\C(C)=O)C(=O)c2ccccc2)c1 ZINC000016957437 567873998 /nfs/dbraw/zinc/87/39/98/567873998.db2.gz HJTCIWRIBANKCG-SFQUDFHCSA-N 0 0 280.323 3.551 40 30 CHEBRN Cc1cc(N)c(/N=C/c2ccccc2[N+](=O)[O-])cc1C ZINC000016930446 567874071 /nfs/dbraw/zinc/87/40/71/567874071.db2.gz RZIDKTXHOOVSET-RQZCQDPDSA-N 0 0 269.304 3.544 40 30 CHEBRN CC(=O)C/C(C)=N\c1cccc(/N=C(/C)CC(C)=O)c1 ZINC000016924858 567874183 /nfs/dbraw/zinc/87/41/83/567874183.db2.gz KTHNFIGMSOICNJ-WHYMJUELSA-N 0 0 272.348 3.830 40 30 CHEBRN Oc1ccccc1/C=N\N=C/c1ccc(Cl)s1 ZINC000016919646 567874199 /nfs/dbraw/zinc/87/41/99/567874199.db2.gz WIHDQFSDRGDNHJ-UOUVAZQYSA-N 0 0 264.737 3.560 40 30 CHEBRN CCOC1=C/C(=N/c2ccccc2)c2ccccc2C1=O ZINC000017429682 567875851 /nfs/dbraw/zinc/87/58/51/567875851.db2.gz SDEYZPXQIHUZOA-MNDPQUGUSA-N 0 0 277.323 3.924 40 30 CHEBRN O=[N+]([O-])c1ccc(/N=C\c2ccc(Cl)cc2)cc1 ZINC000018179852 567877063 /nfs/dbraw/zinc/87/70/63/567877063.db2.gz SAQJFGNBQLBYDF-DHDCSXOGSA-N 0 0 260.680 3.999 40 30 CHEBRN Clc1ccc(C=NNc2ccccn2)c(Cl)c1 ZINC000031667582 567885087 /nfs/dbraw/zinc/88/50/87/567885087.db2.gz SOPAGLVQXXLAHS-PXNMLYILSA-N 0 0 266.131 3.834 40 30 CHEBRN C=CCOC(=O)c1ccc2oc(-c3cccc(F)c3)nc2c1 ZINC000073634067 567890170 /nfs/dbraw/zinc/89/01/70/567890170.db2.gz CPNWVOYYZVEMDK-UHFFFAOYSA-N 0 0 297.285 3.977 40 30 CHEBRN C#CCOC(=O)c1ccc(-c2nc3ccccc3s2)cc1 ZINC000073634007 567890292 /nfs/dbraw/zinc/89/02/92/567890292.db2.gz UTWZRTYUHNBVLR-UHFFFAOYSA-N 0 0 293.347 3.753 40 30 CHEBRN COc1cccc(C(=O)/C=C/c2ccccc2F)c1 ZINC000057437943 567894892 /nfs/dbraw/zinc/89/48/92/567894892.db2.gz QCDRXYSUXPWOEP-MDZDMXLPSA-N 0 0 256.276 3.730 40 30 CHEBRN CCCCCCCCCOc1ccc(C(CO)CO)cc1 ZINC000059608574 567896724 /nfs/dbraw/zinc/89/67/24/567896724.db2.gz OQNBHTNBAQAFBO-UHFFFAOYSA-N 0 0 294.435 3.884 40 30 CHEBRN N#Cc1c(Cl)nc([C@@H]2CCCO2)c2c1CCCCC2 ZINC000096509703 567897507 /nfs/dbraw/zinc/89/75/07/567897507.db2.gz DHBQJXMWEOLRRR-ZDUSSCGKSA-N 0 0 276.767 3.727 40 30 CHEBRN Cc1ccc(NC(=O)C(O)=CC(=O)c2ccc(C)cc2)cc1 ZINC000100297020 567912644 /nfs/dbraw/zinc/91/26/44/567912644.db2.gz ASAKZGKLTCVGEL-BOPFTXTBSA-N 0 0 295.338 3.567 40 30 CHEBRN CCCCCCCCCCSC[C@H](N)C(=O)OCC ZINC000104203012 567916376 /nfs/dbraw/zinc/91/63/76/567916376.db2.gz FNEQFXSVXDLGJT-AWEZNQCLSA-N 0 0 289.485 3.751 40 30 CHEBRN NC(=S)c1ccc(/C=N\c2nc3ccccc3s2)cc1 ZINC000104199376 567916404 /nfs/dbraw/zinc/91/64/04/567916404.db2.gz DZZGEXJEWYYNLZ-MFOYZWKCSA-N 0 0 297.408 3.681 40 30 CHEBRN C=CCOc1ccc(C(=O)NC[C@@H](C)c2ccccc2)cc1 ZINC000224638530 567928127 /nfs/dbraw/zinc/92/81/27/567928127.db2.gz SQDIYDIRZPPJJS-OAHLLOKOSA-N 0 0 295.382 3.785 40 30 CHEBRN C#CCOc1ccc(/C=N/c2ccccc2)cc1OCC ZINC000006960571 567928141 /nfs/dbraw/zinc/92/81/41/567928141.db2.gz SCFUMVWJRBOOFO-XMHGGMMESA-N 0 0 279.339 3.848 40 30 CHEBRN C=CCOc1cccc(NC(=S)N[C@H](C)CCC)c1 ZINC000225383753 567929168 /nfs/dbraw/zinc/92/91/68/567929168.db2.gz ROCNPIRZAREINX-GFCCVEGCSA-N 0 0 278.421 3.726 40 30 CHEBRN CC(C)c1ccc(NC(=O)[C@@H](C#N)Cc2ccncc2)cc1 ZINC000000419774 567929868 /nfs/dbraw/zinc/92/98/68/567929868.db2.gz HTSPRMZKKMTRQI-MRXNPFEDSA-N 0 0 293.370 3.526 40 30 CHEBRN CN(C)c1ccc(/N=C\c2ccc(N3CCCC3)o2)cc1 ZINC000408842566 567933061 /nfs/dbraw/zinc/93/30/61/567933061.db2.gz ATXNJKKWPCVDEO-AQTBWJFISA-N 0 0 283.375 3.696 40 30 CHEBRN C(=N/c1ccc2c(c1)OCO2)\c1ccc(N2CCCCC2)o1 ZINC000408911571 567933526 /nfs/dbraw/zinc/93/35/26/567933526.db2.gz NYDFRCJVRNFNOG-WOJGMQOQSA-N 0 0 298.342 3.749 40 30 CHEBRN C=CCN1C(=O)S/C(=C/c2cccc(Cl)c2)C1=O ZINC000409086800 567934022 /nfs/dbraw/zinc/93/40/22/567934022.db2.gz HBYZXAMEWWWFHO-DHZHZOJOSA-N 0 0 279.748 3.562 40 30 CHEBRN COc1cc2c(cc1/C=N/c1cc(C)ccc1C)OCO2 ZINC000409066454 567934138 /nfs/dbraw/zinc/93/41/38/567934138.db2.gz LFUFUDYORCAFBZ-GIJQJNRQSA-N 0 0 283.327 3.791 40 30 CHEBRN C[C@H](O)c1cccc(NC=CC(=O)c2ccccc2)c1 ZINC000409066936 567934140 /nfs/dbraw/zinc/93/41/40/567934140.db2.gz HZAGNEVGELCBIY-NHAQELONSA-N 0 0 267.328 3.548 40 30 CHEBRN CCOc1cc2c(cc1/C=N\c1ccccc1OC)OCO2 ZINC000409095407 567934145 /nfs/dbraw/zinc/93/41/45/567934145.db2.gz BASNCTVFAFJIMR-ZDLGFXPLSA-N 0 0 299.326 3.573 40 30 CHEBRN C[C@H]1CCCC(=CNc2ccc(F)cc2F)C1=O ZINC000409176528 567934415 /nfs/dbraw/zinc/93/44/15/567934415.db2.gz QEUNHWPBOSZEKV-CUQRQBARSA-N 0 0 251.276 3.650 40 30 CHEBRN COc1ccc(C)cc1NC=C1CCC[C@@H](C)C1=O ZINC000409181575 567934828 /nfs/dbraw/zinc/93/48/28/567934828.db2.gz CVNICWNVUSZTJO-YGYTWAPGSA-N 0 0 259.349 3.689 40 30 CHEBRN CCOc1ccccc1NC=C1CCC[C@H](C)C1=O ZINC000409182577 567934833 /nfs/dbraw/zinc/93/48/33/567934833.db2.gz MZFYNTSYSJRFLF-KLDSGFLGSA-N 0 0 259.349 3.770 40 30 CHEBRN CC(C)OC(=O)COc1ccc(/C=N/c2ccccc2)cc1 ZINC000409187578 567934884 /nfs/dbraw/zinc/93/48/84/567934884.db2.gz SCJDKPCTFWSEFL-XDHOZWIPSA-N 0 0 297.354 3.768 40 30 CHEBRN COc1cccc(NC(C)=CC(=O)c2ccc(C)o2)c1 ZINC000409357327 567934974 /nfs/dbraw/zinc/93/49/74/567934974.db2.gz ISECKBMMNGCFKO-PKNBQFBNSA-N 0 0 271.316 3.795 40 30 CHEBRN O=C(/C=C/c1ccc(Br)o1)c1ccco1 ZINC000004293285 567938188 /nfs/dbraw/zinc/93/81/88/567938188.db2.gz GLJSEFIOYCECBB-HWKANZROSA-N 0 0 267.078 3.531 40 30 CHEBRN CC(C)N1c2ccc(C=NO)cc2[C@@H](C)CC1(C)C ZINC000260567749 567941297 /nfs/dbraw/zinc/94/12/97/567941297.db2.gz MPTRCHVMWXXKIQ-LBPRGKRZSA-N 0 0 260.381 3.995 40 30 CHEBRN CN1/C(=C\C(=O)c2ccco2)c2ccccc2CC1(C)C ZINC000013124090 567941380 /nfs/dbraw/zinc/94/13/80/567941380.db2.gz WNERHBIETUAATP-PTNGSMBKSA-N 0 0 281.355 3.770 40 30 CHEBRN C=CCc1cc(C(=O)NCc2ccc(C)cc2)ccc1OC ZINC000014400249 567943181 /nfs/dbraw/zinc/94/31/81/567943181.db2.gz WHDDROZRBGXAOE-UHFFFAOYSA-N 0 0 295.382 3.662 40 30 CHEBRN Cc1cc(/C=N\c2ccc(Cl)cc2O)c(C)n1C ZINC000015769624 567943986 /nfs/dbraw/zinc/94/39/86/567943986.db2.gz XJMUMBSVRQOEJI-PXNMLYILSA-N 0 0 262.740 3.752 40 30 CHEBRN Cc1cccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1 ZINC000023164316 567945629 /nfs/dbraw/zinc/94/56/29/567945629.db2.gz JMPYCZKHCWNVIL-CMDGGOBGSA-N 0 0 267.284 3.799 40 30 CHEBRN COc1ccccc1CN/N=C(\C)c1ccc(C)c(C)c1 ZINC000020762383 567947102 /nfs/dbraw/zinc/94/71/02/567947102.db2.gz XJSYEOXLQVNKPF-HMMYKYKNSA-N 0 0 282.387 3.826 40 30 CHEBRN CCOc1cc(/C=C/C(=O)c2ccccc2)ccc1OC ZINC000057817095 567948158 /nfs/dbraw/zinc/94/81/58/567948158.db2.gz PPUGGOHJTJFXOY-PKNBQFBNSA-N 0 0 282.339 3.990 40 30 CHEBRN CCCCCc1c(N)cc(C#N)n1Cc1ccccc1 ZINC000225853899 567954993 /nfs/dbraw/zinc/95/49/93/567954993.db2.gz KJZPWTWZLAGARC-UHFFFAOYSA-N 0 0 267.376 3.723 40 30 CHEBRN C=CCOc1ccc(C=NNc2nc3ccccc3[nH]2)cc1 ZINC000058652028 567956242 /nfs/dbraw/zinc/95/62/42/567956242.db2.gz DPPIPMYWHIHPHK-LDADJPATSA-N 0 0 292.342 3.574 40 30 CHEBRN CCc1ccc(C(C)=NNc2nc3ccccc3[nH]2)cc1 ZINC000059417094 567956274 /nfs/dbraw/zinc/95/62/74/567956274.db2.gz OQJBQNUFSDUMJR-NDENLUEZSA-N 0 0 278.359 3.961 40 30 CHEBRN Cc1nc2c(o1)C(=O)c1ccccc1/C2=N\c1ccccc1 ZINC000100042424 570257520 /nfs/dbraw/zinc/25/75/20/570257520.db2.gz UPEHKUQHXSSQQA-HMMYKYKNSA-N 0 0 288.306 3.697 40 30 CHEBRN C=CCn1c(CSCc2ccc(C)cc2)n[nH]c1=S ZINC000005968418 570266002 /nfs/dbraw/zinc/26/60/02/570266002.db2.gz HQWBVEVTCDAHHS-UHFFFAOYSA-N 0 0 291.445 3.869 40 30 CHEBRN N#CC1(C(=O)N(Cc2ccccc2)Cc2ccccc2)CC1 ZINC000205368357 570296103 /nfs/dbraw/zinc/29/61/03/570296103.db2.gz QKCMFIBPMUKQEQ-UHFFFAOYSA-N 0 0 290.366 3.519 40 30 CHEBRN N#Cc1c(Cl)ncnc1Nc1ccc(F)c(Cl)c1 ZINC000143895078 570363759 /nfs/dbraw/zinc/36/37/59/570363759.db2.gz UIMJELCQWQQDOA-UHFFFAOYSA-N 0 0 283.093 3.538 40 30 CHEBRN N#Cc1cncc(Oc2c(C=O)ccc3ccccc32)c1 ZINC000685937141 570389195 /nfs/dbraw/zinc/38/91/95/570389195.db2.gz BSDORIWNVUUXPA-UHFFFAOYSA-N 0 0 274.279 3.711 40 30 CHEBRN Cc1cc(C(C)(C)C)cc(C)c1Cn1cnc(C#N)c1C#N ZINC000180422486 1126843671 /nfs/dbraw/zinc/84/36/71/1126843671.db2.gz ATZOYWFWZBTIGQ-UHFFFAOYSA-N 0 0 292.386 3.589 40 30 CHEBRN CCO/N=C/c1csc(Nc2cccc(C)c2C)n1 ZINC000017696258 1117924792 /nfs/dbraw/zinc/92/47/92/1117924792.db2.gz WBFNEBIEQWBNGI-OVCLIPMQSA-N 0 0 275.377 3.874 40 30 CHEBRN O/N=C/c1ccc(-c2nc3ccccc3s2)cc1 ZINC000041127074 1121429391 /nfs/dbraw/zinc/42/93/91/1121429391.db2.gz LBYLXTJAPGZVOP-OQLLNIDSSA-N 0 0 254.314 3.771 40 30 CHEBRN Fc1ccc(CN=Nc2ccc(C(F)(F)F)cn2)cc1 ZINC000004063503 230368198 /nfs/dbraw/zinc/36/81/98/230368198.db2.gz FIQZKWPZUNMPKC-FBCYGCLPSA-N 0 0 283.228 3.686 40 30 CHEBRN CC(=O)O/N=C/c1ccc(-c2ccc(C)c(Cl)c2)o1 ZINC000085346687 179029218 /nfs/dbraw/zinc/02/92/18/179029218.db2.gz NPOJDNIHFTWQDZ-LZYBPNLTSA-N 0 0 277.707 3.805 40 30 CHEBRN CO[C@H](C)c1cnccc1C(C)=C1Nc2ccccc2C1=O ZINC000104151397 185912727 /nfs/dbraw/zinc/91/27/27/185912727.db2.gz KTZQXQUQDUKULH-ZSAINHDTSA-N 0 0 294.354 3.828 40 30 CHEBRN C(=N/c1ccccn1)\c1ccc(/C=N\c2ccccn2)cc1 ZINC000104183866 185918399 /nfs/dbraw/zinc/91/83/99/185918399.db2.gz GEESYBLNAPUAMQ-VOKWCDJLSA-N 0 0 286.338 3.978 40 30 CHEBRN CC(Nc1ccc(F)cc1)=C1C(=O)c2ccccc2C1=O ZINC000104223516 185935638 /nfs/dbraw/zinc/93/56/38/185935638.db2.gz HXFSOBUOZFWBMD-GRSHGNNSSA-N 0 0 281.286 3.614 40 30 CHEBRN O=C1C=C[C@H]2C(=C1)Oc1cc(O)ccc1[C@H]2c1ccccc1 ZINC000104972762 186036926 /nfs/dbraw/zinc/03/69/26/186036926.db2.gz FXSRPTAPRMNVJN-KXBFYZLASA-N 0 0 290.318 3.556 40 30 CHEBRN Cc1ccc(C(C)C)cc1Oc1c(N)cc(C#N)n1C ZINC000225886626 189767046 /nfs/dbraw/zinc/76/70/46/189767046.db2.gz CGGAPUARQKMMNI-UHFFFAOYSA-N 0 0 269.348 3.703 40 30 CHEBRN CC(C)Cn1c(C#N)ccc1CCc1ccccc1 ZINC000226028387 189768313 /nfs/dbraw/zinc/76/83/13/189768313.db2.gz LGYCXCKFZACADU-UHFFFAOYSA-N 0 0 252.361 3.801 40 30 CHEBRN CC[C@H](C)n1nc(OCc2ccc(C)cc2C)c(C#N)c1N ZINC000225833807 189765650 /nfs/dbraw/zinc/76/56/50/189765650.db2.gz BNZAJWMELGRTOP-ZDUSSCGKSA-N 0 0 298.390 3.504 40 30 CHEBRN CCCCCCCC[NH2+]Cc1ccc(OCC(=O)[O-])cc1 ZINC000103595318 256701752 /nfs/dbraw/zinc/70/17/52/256701752.db2.gz XYYWMPQKURZLRR-UHFFFAOYSA-N 0 0 293.407 3.600 40 30 CHEBRN COc1cc2c(cc1/C=N\c1ccc(C)c(C)c1)OCO2 ZINC000409098714 256803431 /nfs/dbraw/zinc/80/34/31/256803431.db2.gz OVUAMVRBVCYBSV-NVMNQCDNSA-N 0 0 283.327 3.791 40 30 CHEBRN O=C1C=C(Nc2ccc(Cl)cc2)c2ccccc2C1=O ZINC000001707104 169746539 /nfs/dbraw/zinc/74/65/39/169746539.db2.gz QTTMWEAGKZDIAD-UHFFFAOYSA-N 0 0 283.714 3.558 40 30 CHEBRN C[C@@](C#N)(c1ccccc1)[C@](C)(C#N)c1ccccc1 ZINC000003846994 169916097 /nfs/dbraw/zinc/91/60/97/169916097.db2.gz CSTGLJBADQREHJ-QZTJIDSGSA-N 0 0 260.340 3.949 40 30 CHEBRN COc1ccc(NC=CC(=O)c2ccccc2)cc1 ZINC000004701501 170001528 /nfs/dbraw/zinc/00/15/28/170001528.db2.gz KCZRIODRTNJXOY-QXMHVHEDSA-N 0 0 253.301 3.504 40 30 CHEBRN Cc1ccc(C=NNc2cccc3cccnc32)cc1 ZINC000004713019 170003385 /nfs/dbraw/zinc/00/33/85/170003385.db2.gz YXCQFBQFZSCMEB-XDHOZWIPSA-N 0 0 261.328 3.989 40 30 CHEBRN Cc1ccc(C=NN=c2[nH]c3ccc(Cl)cc3[nH]2)o1 ZINC000004725868 170006542 /nfs/dbraw/zinc/00/65/42/170006542.db2.gz APHKDARJIGKYFO-CHHVJCJISA-N 0 0 274.711 3.564 40 30 CHEBRN COc1ccc2c(c1)[C@@]1(C)CCC[C@H](C#N)[C@@H]1CC2 ZINC000005004286 170053932 /nfs/dbraw/zinc/05/39/32/170053932.db2.gz MKBDYQKAOLSFGI-KMFMINBZSA-N 0 0 255.361 3.839 40 30 CHEBRN CCOc1ccc(/C=N\N=C\c2ccco2)cc1OCC ZINC000005030324 170058181 /nfs/dbraw/zinc/05/81/81/170058181.db2.gz SAFRAPJUWWVAIR-MJZABRMRSA-N 0 0 286.331 3.530 40 30 CHEBRN CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OS(=O)(=O)c1ccccc1 ZINC000005068881 170063602 /nfs/dbraw/zinc/06/36/02/170063602.db2.gz JKHRVEWNCCTSDN-VNQPRFMTSA-N 0 0 296.432 3.853 40 30 CHEBRN Cc1cc(NN=Cc2ccc(O)cc2)nc2ccccc12 ZINC000005330626 170086346 /nfs/dbraw/zinc/08/63/46/170086346.db2.gz TVAYXXJFBXMYNZ-WOJGMQOQSA-N 0 0 277.327 3.695 40 30 CHEBRN C=CNc1c(CC)c(C)c(C#N)c2nc3ccccc3n21 ZINC000005333591 170086711 /nfs/dbraw/zinc/08/67/11/170086711.db2.gz KQPKRRHQJQVJEA-UHFFFAOYSA-N 0 0 276.343 3.785 40 30 CHEBRN CC(=O)Nc1cccc(/C=C/C(=O)c2ccccc2)c1 ZINC000005378533 170091437 /nfs/dbraw/zinc/09/14/37/170091437.db2.gz DAJTVZGHRXQBDG-ZHACJKMWSA-N 0 0 265.312 3.541 40 30 CHEBRN Cc1cc(O)c(/C(=N/O)c2ccccc2)cc1Cl ZINC000005538755 170110549 /nfs/dbraw/zinc/11/05/49/170110549.db2.gz SNDZFTQXOFSYMM-JQIJEIRASA-N 0 0 261.708 3.581 40 30 CHEBRN CC(N)=NP(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000005566171 170113978 /nfs/dbraw/zinc/11/39/78/170113978.db2.gz JDYZYUDBHCDZPS-UHFFFAOYSA-N 0 0 290.259 3.630 40 30 CHEBRN CCOc1cc(/C=C/C(=O)c2ccccc2)ccc1O ZINC000005872198 170149616 /nfs/dbraw/zinc/14/96/16/170149616.db2.gz RIFODJQPTKKNLR-CSKARUKUSA-N 0 0 268.312 3.687 40 30 CHEBRN CCC(=O)Nc1ccc(/N=C/c2cccc(C)c2O)cc1 ZINC000005950735 170161098 /nfs/dbraw/zinc/16/10/98/170161098.db2.gz FYQOGKFGQCKKGP-WOJGMQOQSA-N 0 0 282.343 3.800 40 30 CHEBRN CCc1cccc2c(C=O)cn(Cc3ccc(C#N)cc3)c21 ZINC000005985326 170165188 /nfs/dbraw/zinc/16/51/88/170165188.db2.gz MDEAAOQCQCJROE-UHFFFAOYSA-N 0 0 288.350 3.936 40 30 CHEBRN COc1cc(/C=C/C(=O)c2ccc(C)cc2)ccc1O ZINC000006501843 170207736 /nfs/dbraw/zinc/20/77/36/170207736.db2.gz XJLCJFXGDUTBMG-WEVVVXLNSA-N 0 0 268.312 3.605 40 30 CHEBRN Cc1ccc(/C=C2\Cc3ccccc3C2=O)cc1[N+](=O)[O-] ZINC000007742148 170300233 /nfs/dbraw/zinc/30/02/33/170300233.db2.gz PLALMTSFUUJZCM-RIYZIHGNSA-N 0 0 279.295 3.726 40 30 CHEBRN CCOc1ccc(/C=N/N=C\c2ccco2)cc1OCC ZINC000008637360 170343668 /nfs/dbraw/zinc/34/36/68/170343668.db2.gz SAFRAPJUWWVAIR-HMQSQOOHSA-N 0 0 286.331 3.530 40 30 CHEBRN CC(C)=N/N=C(/C(=O)c1ccccc1)c1ccccc1 ZINC000008649907 170343985 /nfs/dbraw/zinc/34/39/85/170343985.db2.gz GYOHRLSGRLBLFQ-KNTRCKAVSA-N 0 0 264.328 3.754 40 30 CHEBRN Clc1cccc(Cl)c1CN/N=C/c1ccco1 ZINC000009195458 170366168 /nfs/dbraw/zinc/36/61/68/170366168.db2.gz MGZPVSSCLDFWLM-VIZOYTHASA-N 0 0 269.131 3.710 40 30 CHEBRN O=C(O/N=C/c1cccnc1)c1ccc(Cl)cc1Cl ZINC000012374784 170481378 /nfs/dbraw/zinc/48/13/78/170481378.db2.gz ULBYFWMYAVQVJP-CAOOACKPSA-N 0 0 295.125 3.579 40 30 CHEBRN Cc1cc(Br)ccc1-c1ccc(/C=N/O)o1 ZINC000040537918 174321209 /nfs/dbraw/zinc/32/12/09/174321209.db2.gz ZZXNLVPYHIKZLF-VGOFMYFVSA-N 0 0 280.121 3.826 40 30 CHEBRN COc1ccccc1C(=O)/C=C/c1ccc(C)s1 ZINC000071977154 176306752 /nfs/dbraw/zinc/30/67/52/176306752.db2.gz PYDTXPCGACNUMT-MDZDMXLPSA-N 0 0 258.342 3.961 40 30 CHEBRN N#CCCCCOc1cc(F)cc(Br)c1 ZINC000089064053 260076276 /nfs/dbraw/zinc/07/62/76/260076276.db2.gz HKWLFBWSORYGRD-UHFFFAOYSA-N 0 0 272.117 3.661 40 30 CHEBRN C#CCOc1ccc(CNc2ccc(C)cc2C)cc1OC ZINC000409117657 261138617 /nfs/dbraw/zinc/13/86/17/261138617.db2.gz LURPSOSHQXLGKQ-UHFFFAOYSA-N 0 0 295.382 3.936 40 30 CHEBRN CC[C@H](C)n1ncc(NC(=O)N[C@H]2CC=CCC2)c1C ZINC000331149448 264138536 /nfs/dbraw/zinc/13/85/36/264138536.db2.gz TXMFXRTVZFQSKB-AAEUAGOBSA-N 0 0 276.384 3.597 40 30 CHEBRN Cc1ccc(/N=C/c2ccc(N3CCOCC3)c(F)c2)cc1 ZINC000409129659 534252039 /nfs/dbraw/zinc/25/20/39/534252039.db2.gz VPEZCGHUDHEPOT-DEDYPNTBSA-N 0 0 298.361 3.721 40 30 CHEBRN Cc1ccc2[nH]c(S[C@@H]3/C(=N\O)[C@H]4CC[C@@H]3C4)nc2c1 ZINC000100965078 534361392 /nfs/dbraw/zinc/36/13/92/534361392.db2.gz HQXBQWFDZCXEJQ-ARGQTQPRSA-N 0 0 287.388 3.592 40 30 CHEBRN CC1(C)CC(=O)C2=C(C1)O[C@@]1(N3CCCC3)CCC[C@@H]2C1 ZINC000068564714 520269884 /nfs/dbraw/zinc/26/98/84/520269884.db2.gz VHIUYEXZHZPUKI-ACJLOTCBSA-N 0 0 289.419 3.642 40 30 CHEBRN CCOC(=O)C(Cl)=NNc1ccc(C(C)(C)C)cc1 ZINC000256080896 520428907 /nfs/dbraw/zinc/42/89/07/520428907.db2.gz IBJFFXBTMRQSCP-UHFFFAOYSA-N 0 0 282.771 3.511 40 30 CHEBRN C=CCc1cc(C=O)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000408844696 527235173 /nfs/dbraw/zinc/23/51/73/527235173.db2.gz FBBWNMVFMXLDHN-UHFFFAOYSA-N 0 0 297.310 3.715 40 30 CHEBRN CCC(=CC(=O)c1ccncc1)Nc1ccccc1OC ZINC000408751391 528749282 /nfs/dbraw/zinc/74/92/82/528749282.db2.gz LLQDKNZRUAKWKB-OWBHPGMISA-N 0 0 282.343 3.679 40 30 CHEBRN CS(C)=N/C(=N/c1ccccc1)c1ccccc1 ZINC000104204335 567916397 /nfs/dbraw/zinc/91/63/97/567916397.db2.gz OLMVVLDPGBUORZ-FOCLMDBBSA-N 0 0 256.374 3.826 40 30 CHEBRN CCCC[C@@](O)(C#C[C@@](O)(CC)CCCC)CC ZINC000001596825 566899603 /nfs/dbraw/zinc/89/96/03/566899603.db2.gz QXKKYGUIDYNRJP-HZPDHXFCSA-N 0 0 254.414 3.652 40 30 CHEBRN Cc1c2c(c(C#N)c3nc4ccccc4n31)CCCCC2 ZINC000170622696 567015873 /nfs/dbraw/zinc/01/58/73/567015873.db2.gz RHKJEILCYOJTEN-UHFFFAOYSA-N 0 0 275.355 3.937 40 30 CHEBRN CC(C)/N=C(/C[C@@](C)(O)C(F)(F)F)c1ccccc1 ZINC000004243235 567019880 /nfs/dbraw/zinc/01/98/80/567019880.db2.gz KWVAYDZSGXTIKW-FDIDITGRSA-N 0 0 273.298 3.588 40 30 CHEBRN CC(=NN=c1[nH]c2ccccc2s1)c1ccccn1 ZINC000017127502 567033457 /nfs/dbraw/zinc/03/34/57/567033457.db2.gz WKVJAFTUYKOSOR-YVLHZVERSA-N 0 0 268.345 3.527 40 30 CHEBRN C#CCOc1ccc(CNc2ccc(OCC)cc2)cc1 ZINC000237025468 567059649 /nfs/dbraw/zinc/05/96/49/567059649.db2.gz XAWJFEYBXKHSKT-UHFFFAOYSA-N 0 0 281.355 3.709 40 30 CHEBRN CCOc1ccc(/C=N/NCc2ccc(Cl)cc2)cc1 ZINC000010118700 567081154 /nfs/dbraw/zinc/08/11/54/567081154.db2.gz VEVPBNYZNXVAMB-XDHOZWIPSA-N 0 0 288.778 3.862 40 30 CHEBRN Cc1cc(/C=N/c2ccc(C#N)cc2)cc(C)c1O ZINC000106317805 567095186 /nfs/dbraw/zinc/09/51/86/567095186.db2.gz MBZLKGVWVKPXEQ-VCHYOVAHSA-N 0 0 250.301 3.631 40 30 CHEBRN COc1ccc2c(c1)CC[C@H]1[C@@H]3CC/C(=N/N)[C@@]3(C)CC[C@H]21 ZINC000138729210 567095493 /nfs/dbraw/zinc/09/54/93/567095493.db2.gz SOXXAISJFSZAOS-ZVOOHRPTSA-N 0 0 298.430 3.866 40 30 CHEBRN FC(F)Oc1ccc(/N=C2/SC[C@@H]3CCCCN23)cc1 ZINC000018059263 567105917 /nfs/dbraw/zinc/10/59/17/567105917.db2.gz XFWMSFHUQYHVCQ-QRAHRUOTSA-N 0 0 298.358 3.877 40 30 CHEBRN N#Cc1ccc([C@H]2SCc3nc4ccccc4n32)cc1 ZINC000012942750 567116920 /nfs/dbraw/zinc/11/69/20/567116920.db2.gz QTXIUOCGAKXPES-MRXNPFEDSA-N 0 0 277.352 3.702 40 30 CHEBRN COc1ccc(-c2c(C#N)c(N)nc3c2[C@H](C)CCC3)cc1 ZINC000019095975 567118529 /nfs/dbraw/zinc/11/85/29/567118529.db2.gz UYTRMQCHKUERNW-LLVKDONJSA-N 0 0 293.370 3.651 40 30 CHEBRN CCCn1c(C#N)cc(N)c1Oc1ccccc1Cl ZINC000225880931 567148330 /nfs/dbraw/zinc/14/83/30/567148330.db2.gz LDWYPJCXNQQYTP-UHFFFAOYSA-N 0 0 275.739 3.798 40 30 CHEBRN CCCOc1ccc(NC(=O)C2(C)CCCC2)cc1C#N ZINC000225787987 567149028 /nfs/dbraw/zinc/14/90/28/567149028.db2.gz KAIBSLUKCUIABL-UHFFFAOYSA-N 0 0 286.375 3.866 40 30 CHEBRN CC(C)Cn1c(C#N)cc(N)c1Oc1ccc(F)cc1 ZINC000225882705 567149249 /nfs/dbraw/zinc/14/92/49/567149249.db2.gz IBNHQRKFIODGSX-UHFFFAOYSA-N 0 0 273.311 3.529 40 30 CHEBRN C=CCNc1nc(Cl)nc(NCCCCCCCC)n1 ZINC000003099668 567160333 /nfs/dbraw/zinc/16/03/33/567160333.db2.gz CCGCZTNRMPCOPM-UHFFFAOYSA-N 0 0 297.834 3.895 40 30 CHEBRN N#Cc1cc(N)ccc1Nc1cccc(C(F)(F)F)c1 ZINC000041020479 567203297 /nfs/dbraw/zinc/20/32/97/567203297.db2.gz PCMNUPPSKSWUSY-UHFFFAOYSA-N 0 0 277.249 3.903 40 30 CHEBRN Cc1cc(C)nc(S/C=C/C(=O)c2ccccc2)n1 ZINC000000133846 567819799 /nfs/dbraw/zinc/81/97/99/567819799.db2.gz MKKFBMMVSZMAGN-CMDGGOBGSA-N 0 0 270.357 3.582 40 30 CHEBRN CSC(SC)=C(C(C)=O)C(=O)c1ccc(C)cc1 ZINC000000338683 567825653 /nfs/dbraw/zinc/82/56/53/567825653.db2.gz NCGWTBFHVUMLPM-UHFFFAOYSA-N 0 0 280.414 3.704 40 30 CHEBRN CCOC(=O)[C@@H](C#N)C1(c2ccccc2)CCCCC1 ZINC000001567708 567838047 /nfs/dbraw/zinc/83/80/47/567838047.db2.gz IEAFBALWZCEACF-OAHLLOKOSA-N 0 0 271.360 3.591 40 30 CHEBRN N#C[C@@](/C=C/c1ccccc1)(NO)Nc1cccc(Cl)c1 ZINC000001614020 567839373 /nfs/dbraw/zinc/83/93/73/567839373.db2.gz UQQPGRGXPZWEIL-ZNFPLGDCSA-N 0 0 299.761 3.664 40 30 CHEBRN C=CCc1cccc(/C=N\c2ccccc2O)c1O ZINC000003122936 567851717 /nfs/dbraw/zinc/85/17/17/567851717.db2.gz YFCZBGFJBGKBMI-BOPFTXTBSA-N 0 0 253.301 3.577 40 30 CHEBRN O=C1C=C(Nc2cccc(O)c2)C[C@H](c2ccccc2)C1 ZINC000408751387 567860947 /nfs/dbraw/zinc/86/09/47/567860947.db2.gz KMYVBOXURKZHMB-AWEZNQCLSA-N 0 0 279.339 3.835 40 30 CHEBRN [N-]=[N+]=Nc1cc(=O)n(-c2ccccc2)c2ccccc12 ZINC000016523979 567872991 /nfs/dbraw/zinc/87/29/91/567872991.db2.gz AIGIJCLAAKANBN-UHFFFAOYSA-N 0 0 262.272 3.933 40 30 CHEBRN CC(C)C1=C/C(=N/c2ccc(N(C)C)cc2)C=CC1=O ZINC000017146938 567874760 /nfs/dbraw/zinc/87/47/60/567874760.db2.gz MDQYHFIOIJWLJL-NBVRZTHBSA-N 0 0 268.360 3.546 40 30 CHEBRN CN(C)c1ccc(/N=C2/C=CC(=O)c3ccccc32)cc1 ZINC000018099807 567876389 /nfs/dbraw/zinc/87/63/89/567876389.db2.gz VRZJGENLTNRAIG-ZPHPHTNESA-N 0 0 276.339 3.626 40 30 CHEBRN COc1ccc2c(C)cc(NN=Cc3ccccc3)nc2c1 ZINC000031769282 567885139 /nfs/dbraw/zinc/88/51/39/567885139.db2.gz SKCSDZVFTMXILH-UNOMPAQXSA-N 0 0 291.354 3.998 40 30 CHEBRN O=C(C=Cc1ccccc1)C=C(O)C=Cc1ccccc1 ZINC000031872166 567885260 /nfs/dbraw/zinc/88/52/60/567885260.db2.gz UXLWOYFDJVFCBR-HEEUSZRZSA-N 0 0 276.335 3.942 40 30 CHEBRN CC(=CC(=O)c1ccc(C)cc1)Nc1ccncc1 ZINC000032100414 567885570 /nfs/dbraw/zinc/88/55/70/567885570.db2.gz YKUBNMIQHCDAJI-ACCUITESSA-N 0 0 252.317 3.589 40 30 CHEBRN CCCCc1[nH]nc2c1C(=NO)C[C@@H](c1ccccc1)C2 ZINC000100551882 567886206 /nfs/dbraw/zinc/88/62/06/567886206.db2.gz CISOEJCXHMYFBI-BPHPCYGNSA-N 0 0 283.375 3.661 40 30 CHEBRN FC(F)(F)c1cccc2c(NCCS)ccnc21 ZINC000036533622 567889243 /nfs/dbraw/zinc/88/92/43/567889243.db2.gz CFAVLBQTJRINFY-UHFFFAOYSA-N 0 0 272.295 3.595 40 30 CHEBRN C#CCOC(=O)c1ccc2nc(-c3ccccc3)sc2c1 ZINC000073635072 567892993 /nfs/dbraw/zinc/89/29/93/567892993.db2.gz WDFPNEVFLCNNJR-UHFFFAOYSA-N 0 0 293.347 3.753 40 30 CHEBRN COc1cccc(/C=C/C(=O)c2ccccc2C)c1 ZINC000057903861 567894930 /nfs/dbraw/zinc/89/49/30/567894930.db2.gz SZEUCCDVHSPJLI-ZHACJKMWSA-N 0 0 252.313 3.900 40 30 CHEBRN COc1cccc(C(=O)/C=C/c2cccc(C)c2)c1 ZINC000057437949 567895019 /nfs/dbraw/zinc/89/50/19/567895019.db2.gz LTCNZVQXBFFXBD-MDZDMXLPSA-N 0 0 252.313 3.900 40 30 CHEBRN O=C(c1ccc(F)c(C(F)(F)F)c1)C(F)(F)F ZINC000100731131 567908907 /nfs/dbraw/zinc/90/89/07/567908907.db2.gz BGAMLBLEPGFYPV-UHFFFAOYSA-N 0 0 260.108 3.590 40 30 CHEBRN CCCCCCCOc1ccc(C(=O)NC2CC2)cc1 ZINC000100969261 567914372 /nfs/dbraw/zinc/91/43/72/567914372.db2.gz AKQQWMYRLSWIAW-UHFFFAOYSA-N 0 0 275.392 3.928 40 30 CHEBRN Cc1ccc(C(=O)/C(C#N)=N\c2ccc(N(C)C)cc2)cc1 ZINC000104233898 567916614 /nfs/dbraw/zinc/91/66/14/567916614.db2.gz MUTPZFCENGNYKI-JZJYNLBNSA-N 0 0 291.354 3.540 40 30 CHEBRN N#Cc1cc(N)c(Cc2ccccc2)n1Cc1ccccc1 ZINC000225853919 567929015 /nfs/dbraw/zinc/92/90/15/567929015.db2.gz CEWOSKWMNXSJOO-UHFFFAOYSA-N 0 0 287.366 3.581 40 30 CHEBRN CC1(C)Oc2ccccc2[C@H]2O[C@](C)(C#N)CC[C@H]21 ZINC000004023039 567932562 /nfs/dbraw/zinc/93/25/62/567932562.db2.gz OCCKPAXCEIDZSF-XPKDYRNWSA-N 0 0 257.333 3.608 40 30 CHEBRN CCOc1cccc(/N=C\c2cc(C)n(C)c2C)c1 ZINC000408789204 567933012 /nfs/dbraw/zinc/93/30/12/567933012.db2.gz KPKQJLYXEMRTGO-BOPFTXTBSA-N 0 0 256.349 3.791 40 30 CHEBRN Cc1sc(/N=C/c2ccccc2OCC#N)c(C#N)c1C ZINC000408813366 567933218 /nfs/dbraw/zinc/93/32/18/567933218.db2.gz QSKHAUZMCDYIDG-VXLYETTFSA-N 0 0 295.367 3.890 40 30 CHEBRN Oc1cc(Cl)ccc1/N=C\c1ccc(N2CCCC2)o1 ZINC000408855923 567933599 /nfs/dbraw/zinc/93/35/99/567933599.db2.gz OTWOUSRSEOUBRB-YVLHZVERSA-N 0 0 290.750 3.989 40 30 CHEBRN Cc1cc(C=NNc2ccccc2)c(C)n1-c1ccccn1 ZINC000409250272 567934602 /nfs/dbraw/zinc/93/46/02/567934602.db2.gz WTJWWLZFCCLIDW-DEDYPNTBSA-N 0 0 290.370 3.935 40 30 CHEBRN O=C1OC(c2ccccc2)N=C1C=Nc1ccccc1O ZINC000100702118 567936905 /nfs/dbraw/zinc/93/69/05/567936905.db2.gz IRPCEGJWSOWIST-YVLHZVERSA-N 0 0 280.283 3.503 40 30 CHEBRN CCCCCCCCCC[C@H](O)Cn1ccnc1 ZINC000002032047 567937563 /nfs/dbraw/zinc/93/75/63/567937563.db2.gz SKNZZTSZTZWNQQ-HNNXBMFYSA-N 0 0 252.402 3.775 40 30 CHEBRN CCOc1cccc(NC=C2C[C@H](C)CCC2=O)c1 ZINC000006712857 567938863 /nfs/dbraw/zinc/93/88/63/567938863.db2.gz TWOOTHBQNUCZIQ-RVROTUBLSA-N 0 0 259.349 3.770 40 30 CHEBRN Cc1ccc(/C=N/NCc2ccc(Cl)cc2)cc1 ZINC000010118852 567940274 /nfs/dbraw/zinc/94/02/74/567940274.db2.gz YQWVEQLNIFVWBW-LICLKQGHSA-N 0 0 258.752 3.772 40 30 CHEBRN CCCCSc1nc(N)c(C#N)c(C2CCCCC2)n1 ZINC000225894848 567942805 /nfs/dbraw/zinc/94/28/05/567942805.db2.gz RYEGHEJZVDJIPF-UHFFFAOYSA-N 0 0 290.436 3.870 40 30 CHEBRN COc1ccc(/C=C/C(=O)c2cccc(C)c2)cc1OC ZINC000023164341 567945697 /nfs/dbraw/zinc/94/56/97/567945697.db2.gz JVAVHLRWDFCJIK-VQHVLOKHSA-N 0 0 282.339 3.908 40 30 CHEBRN Cc1cccc2c1NC(=O)C2=NNc1ccc(Cl)cc1C ZINC000223730992 567950229 /nfs/dbraw/zinc/95/02/29/567950229.db2.gz LDDDFAIQVISLPD-UHFFFAOYSA-N 0 0 299.761 3.725 40 30 CHEBRN Cc1cccc2c1NC(=O)C2=NNc1cc(Cl)ccc1C 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3.571 40 30 CHEBRN CCCCCCCCC[C@@]1(C)O[C@@H]1C(=O)OCC ZINC000001633918 567840015 /nfs/dbraw/zinc/84/00/15/567840015.db2.gz YHCBZNQNUSFQOF-UKRRQHHQSA-N 0 0 256.386 3.848 40 30 CHEBRN C[C@]1(C(Cl)(Cl)Cl)C=CC(=O)C(Cl)=C1 ZINC000001722257 567842473 /nfs/dbraw/zinc/84/24/73/567842473.db2.gz SQQZIZVNCQSAPQ-ZETCQYMHSA-N 0 0 259.947 3.625 40 30 CHEBRN CCCCOP(=O)(C[C@H](C)C#N)OCCCC ZINC000002042580 567844483 /nfs/dbraw/zinc/84/44/83/567844483.db2.gz DJCAPYRBBFUCDR-GFCCVEGCSA-N 0 0 261.302 3.973 40 30 CHEBRN O=[N+]([O-])c1ccc(N=NC(Cl)c2ccccc2)cc1 ZINC000015444198 567870622 /nfs/dbraw/zinc/87/06/22/567870622.db2.gz JFDRODAOMXUGGM-DTQAZKPQSA-N 0 0 275.695 3.607 40 30 CHEBRN N#Cc1c(C(F)(F)F)cc(-c2ccco2)[nH]c1=S ZINC000016189196 567872091 /nfs/dbraw/zinc/87/20/91/567872091.db2.gz YXJRNHKAXITPQR-UHFFFAOYSA-N 0 0 270.235 3.521 40 30 CHEBRN O=C(/C=C\c1ccccc1)C[C@@H]1OC(=O)c2ccccc21 ZINC000017211937 567875328 /nfs/dbraw/zinc/87/53/28/567875328.db2.gz GCADJBKSCWJYIR-MQNTZWLQSA-N 0 0 278.307 3.571 40 30 CHEBRN O=C1c2cccc(Cl)c2OC/C1=C\c1ccccc1 ZINC000036644049 567889890 /nfs/dbraw/zinc/88/98/90/567889890.db2.gz CZXGKVHSBJEYCG-FMIVXFBMSA-N 0 0 270.715 3.999 40 30 CHEBRN C=CCOC(=O)c1ccc2oc(-c3ccc(F)cc3)nc2c1 ZINC000073634093 567890331 /nfs/dbraw/zinc/89/03/31/567890331.db2.gz KEMNOARWIRXQKI-UHFFFAOYSA-N 0 0 297.285 3.977 40 30 CHEBRN CCCCCCCCCCCCNC(=O)C(=O)NCCC ZINC000059103793 567896309 /nfs/dbraw/zinc/89/63/09/567896309.db2.gz YYHZPLVNARFZJO-UHFFFAOYSA-N 0 0 298.471 3.550 40 30 CHEBRN COc1ccc(C(=O)C=CNc2ccc(C)cc2)cc1 ZINC000100244923 567912512 /nfs/dbraw/zinc/91/25/12/567912512.db2.gz OXYIAXLYMBARAN-VAWYXSNFSA-N 0 0 267.328 3.812 40 30 CHEBRN CCCCCCCC[C@H](CCOC(C)=O)COC(C)=O ZINC000100298514 567912671 /nfs/dbraw/zinc/91/26/71/567912671.db2.gz RMADKZFZBOYBBL-MRXNPFEDSA-N 0 0 286.412 3.870 40 30 CHEBRN CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=CNc1ccc(N)cc1 ZINC000100362987 567913002 /nfs/dbraw/zinc/91/30/02/567913002.db2.gz MIMWRPTUCQUBNS-VWCPWKCOSA-N 0 0 270.376 3.590 40 30 CHEBRN C=CC1(C)C(F)(F)C(F)(F)C(F)(F)C1(F)F ZINC000100501771 567913424 /nfs/dbraw/zinc/91/34/24/567913424.db2.gz FLUZWMBWWIGTDU-UHFFFAOYSA-N 0 0 254.120 3.734 40 30 CHEBRN CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=N\Cc1ccccc1 ZINC000100931979 567914106 /nfs/dbraw/zinc/91/41/06/567914106.db2.gz SPBAMFJNRQAYJR-DIYWZZBJSA-N 0 0 255.361 3.653 40 30 CHEBRN CCCCCCCOc1ccc([C@H]([NH3+])CC(=O)[O-])cc1 ZINC000101096477 567914691 /nfs/dbraw/zinc/91/46/91/567914691.db2.gz CYAWQUBYFAQAJW-OAHLLOKOSA-N 0 0 279.380 3.510 40 30 CHEBRN Nc1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=N\O ZINC000104081816 567915870 /nfs/dbraw/zinc/91/58/70/567915870.db2.gz QEYORUQSHPRAST-GHRIWEEISA-N 0 0 279.126 3.783 40 30 CHEBRN COc1cc2cccnc2c(/N=C/c2ccc(O)cc2)c1 ZINC000104118180 567915987 /nfs/dbraw/zinc/91/59/87/567915987.db2.gz OIHCRKPXGGFGEI-YBFXNURJSA-N 0 0 278.311 3.700 40 30 CHEBRN CC(C)/N=C(/c1ccccc1)N(O)c1ccccc1 ZINC000104113415 567916051 /nfs/dbraw/zinc/91/60/51/567916051.db2.gz KSYIJXRYOLGDOA-MSUUIHNZSA-N 0 0 254.333 3.737 40 30 CHEBRN O=[N+]([O-])C(C=Nc1ccccc1)=CNc1ccccc1 ZINC000104302605 567916602 /nfs/dbraw/zinc/91/66/02/567916602.db2.gz JRILXDXGEUHSAS-GLDUUKHASA-N 0 0 267.288 3.619 40 30 CHEBRN CCN(CC)c1ccc(/N=C2\C=CC(=O)C(C)=C2)c(C)c1 ZINC000104321241 567916835 /nfs/dbraw/zinc/91/68/35/567916835.db2.gz ZQGLHFWKRCVHJX-XDJHFCHBSA-N 0 0 282.387 3.999 40 30 CHEBRN CC1=Nc2ccccc2N=C2CC(C)(C)CC(=O)C21 ZINC000105427919 567916944 /nfs/dbraw/zinc/91/69/44/567916944.db2.gz AFAXFLUICGPFPH-UHFFFAOYSA-N 0 0 254.333 3.848 40 30 CHEBRN C=CCOc1ccc(NC(=S)NCc2ccccc2)cc1 ZINC000225280071 567929023 /nfs/dbraw/zinc/92/90/23/567929023.db2.gz VDVBZOXBEJBZAT-UHFFFAOYSA-N 0 0 298.411 3.738 40 30 CHEBRN O[C@@H]1[C@H]2CCC[C@@H]1[C@@]13CCCC[C@@]1(O3)[C@@H]2c1ccccc1 ZINC000004026208 567932347 /nfs/dbraw/zinc/93/23/47/567932347.db2.gz DNEOQBWZOLXNQO-DTXAGUPXSA-N 0 0 284.399 3.643 40 30 CHEBRN CC(C)N(/N=C/c1ccccc1O)c1ccc([N+](=O)[O-])cc1 ZINC000408894541 567933532 /nfs/dbraw/zinc/93/35/32/567933532.db2.gz RBRWBAMFMFXUDP-GZTJUZNOSA-N 0 0 299.330 3.549 40 30 CHEBRN CCOc1cc2c(cc1/C=N\c1cccc(F)c1)OCO2 ZINC000409106486 567934380 /nfs/dbraw/zinc/93/43/80/567934380.db2.gz NPIIPWZZYRGGRQ-NVMNQCDNSA-N 0 0 287.290 3.704 40 30 CHEBRN O=C(C=CNc1ccc(Br)cc1)c1ccco1 ZINC000409178782 567934821 /nfs/dbraw/zinc/93/48/21/567934821.db2.gz ORMZJOYPIOQKLB-BQYQJAHWSA-N 0 0 292.132 3.851 40 30 CHEBRN CCOC(=O)c1ccccc1NC=C1CCC[C@H](C)C1=O ZINC000409181257 567934867 /nfs/dbraw/zinc/93/48/67/567934867.db2.gz AJIMDVTYUBOZHX-KLDSGFLGSA-N 0 0 287.359 3.548 40 30 CHEBRN CCCc1noc2c1/C(=N\O)C[C@H](c1ccccc1)C2 ZINC000100551858 567936819 /nfs/dbraw/zinc/93/68/19/567936819.db2.gz AXJATIZSPNEBAD-SEQUMDBASA-N 0 0 270.332 3.535 40 30 CHEBRN C=CCSc1nnc(-c2ccncc2)n1-c1ccccc1 ZINC000002911315 567937842 /nfs/dbraw/zinc/93/78/42/567937842.db2.gz JNLRSZCZSDCBHB-UHFFFAOYSA-N 0 0 294.383 3.607 40 30 CHEBRN Cc1ccc(C(=O)/C=C/c2ccc(Br)o2)o1 ZINC000004293286 567938109 /nfs/dbraw/zinc/93/81/09/567938109.db2.gz DAQYKYFAQFRFOE-HWKANZROSA-N 0 0 281.105 3.840 40 30 CHEBRN Cc1ccc(CSc2nc(N)c(C#N)c(C(C)C)n2)cc1 ZINC000225892518 567942770 /nfs/dbraw/zinc/94/27/70/567942770.db2.gz OMHGQHDLMZCDFX-UHFFFAOYSA-N 0 0 298.415 3.655 40 30 CHEBRN C=CCn1c(COc2c(C)cc(C)cc2C)n[nH]c1=S ZINC000041689981 567943642 /nfs/dbraw/zinc/94/36/42/567943642.db2.gz DJHWAXQFXDYISB-UHFFFAOYSA-N 0 0 289.404 3.631 40 30 CHEBRN CCc1ccc2c(c1)C(=NNc1ccc(C)c(C)c1)C(=O)N2 ZINC000223726929 567950274 /nfs/dbraw/zinc/95/02/74/567950274.db2.gz FADVIVBEYLSQQI-UHFFFAOYSA-N 0 0 293.370 3.634 40 30 CHEBRN CCN(CC)c1ccc(/C=N/c2c(C)n[nH]c2C)cc1 ZINC000059415838 567956162 /nfs/dbraw/zinc/95/61/62/567956162.db2.gz BPOFPOBWPJQBQS-GZTJUZNOSA-N 0 0 270.380 3.623 40 30 CHEBRN CN(C)c1ccc(C=CC(=O)Cc2ccccc2)cc1 ZINC000001872827 570214402 /nfs/dbraw/zinc/21/44/02/570214402.db2.gz RXLZFBYRJAVAHZ-JLHYYAGUSA-N 0 0 265.356 3.578 40 30 CHEBRN Cc1ccc(/N=C2\C(=O)Nc3c2cccc3Cl)cc1 ZINC000013903202 570285170 /nfs/dbraw/zinc/28/51/70/570285170.db2.gz VRLMERWIPFTTSU-UHFFFAOYSA-N 0 0 270.719 3.721 40 30 CHEBRN CCc1cccc(C)c1NC(=O)c1ccc(C#N)cc1F ZINC000014258152 570286848 /nfs/dbraw/zinc/28/68/48/570286848.db2.gz QWNLPAWQKCGGEH-UHFFFAOYSA-N 0 0 282.318 3.821 40 30 CHEBRN Cc1cc(/C=N\c2ccc(C)c([N+](=O)[O-])c2)cc(C)c1O ZINC000110510170 570309748 /nfs/dbraw/zinc/30/97/48/570309748.db2.gz ISBMJISCHXJCCH-MFOYZWKCSA-N 0 0 284.315 3.976 40 30 CHEBRN COC(=O)c1cccc(/N=C/c2cc(C)c(O)c(C)c2)c1C ZINC000006500878 570381363 /nfs/dbraw/zinc/38/13/63/570381363.db2.gz RUHGCXKZQVDHBW-VXLYETTFSA-N 0 0 297.354 3.855 40 30 CHEBRN C[C@@H]1CCC[C@@](C#N)(NC(=O)c2ccc(Cl)c(F)c2)C1 ZINC000155436247 570383165 /nfs/dbraw/zinc/38/31/65/570383165.db2.gz XYIFVSJWYVTAAU-MEBBXXQBSA-N 0 0 294.757 3.681 40 30 CHEBRN C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)C=C[C@@]43C)[C@@H]1CCC2=O ZINC000013512012 570392638 /nfs/dbraw/zinc/39/26/38/570392638.db2.gz WJIQCDPCDVWDDE-WZNAKSSCSA-N 0 0 286.415 3.943 40 30 in-man CHEBRN Cc1nn(-c2ccccc2)c2nc3ccccc3c(C#N)c12 ZINC000196248467 1128873893 /nfs/dbraw/zinc/87/38/93/1128873893.db2.gz GGBGFTMOIMDEGV-UHFFFAOYSA-N 0 0 284.322 3.754 40 30 CHEBRN C=CCc1cc(C=O)ccc1OCc1ccccc1 ZINC000066117631 1121207075 /nfs/dbraw/zinc/20/70/75/1121207075.db2.gz QOXDBZKUULLOHO-UHFFFAOYSA-N 0 0 252.313 3.807 40 30 CHEBRN CCc1ccc(C(=O)Oc2c(C)cc(/C=N\O)cc2C)cc1 ZINC000256054725 1121719167 /nfs/dbraw/zinc/71/91/67/1121719167.db2.gz XMSIIFDINQZNKP-ODLFYWEKSA-N 0 0 297.354 3.893 40 30 CHEBRN N#Cc1cc(C=O)ccc1OC[C@H]1C[C@H]1c1ccccc1 ZINC000575423158 1124025039 /nfs/dbraw/zinc/02/50/39/1124025039.db2.gz KPOQTOFAWPNLPX-SJORKVTESA-N 0 0 277.323 3.553 40 30 CHEBRN N#Cc1cc(C=O)ccc1OC[C@@H]1C[C@H]1c1ccccc1 ZINC000575423157 1124025225 /nfs/dbraw/zinc/02/52/25/1124025225.db2.gz KPOQTOFAWPNLPX-IRXDYDNUSA-N 0 0 277.323 3.553 40 30 CHEBRN C=CCSc1ccccc1C(=O)NCCc1ccccc1 ZINC000219795639 1125432094 /nfs/dbraw/zinc/43/20/94/1125432094.db2.gz IAUQJKXVSJKRKM-UHFFFAOYSA-N 0 0 297.423 3.937 40 30 CHEBRN Cc1cc(C#N)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000223718241 1125444957 /nfs/dbraw/zinc/44/49/57/1125444957.db2.gz KXMSAIWNTYDDNK-UHFFFAOYSA-N 0 0 281.384 3.778 40 30 CHEBRN Cc1cc(C#N)c(C)n1-c1ccccc1Br ZINC000223705085 1125445438 /nfs/dbraw/zinc/44/54/38/1125445438.db2.gz ATPZXTQFMPLQKY-UHFFFAOYSA-N 0 0 275.149 3.728 40 30 CHEBRN O=C(C=C(Nc1ccccc1)c1ccncc1)C(F)(F)F ZINC000408738986 230409481 /nfs/dbraw/zinc/40/94/81/230409481.db2.gz QVRZLHWFYKKGHU-RAXLEYEMSA-N 0 0 292.260 3.666 40 30 CHEBRN COc1ccccc1/C=N/c1oc(C)c(C)c1C#N ZINC000408918440 230410260 /nfs/dbraw/zinc/41/02/60/230410260.db2.gz KNKYPVFNBWCSMA-RQZCQDPDSA-N 0 0 254.289 3.527 40 30 CHEBRN Cc1cc(N2CCOCC2)ccc1/C=N/c1cccc(F)c1 ZINC000409070204 230411782 /nfs/dbraw/zinc/41/17/82/230411782.db2.gz LAIOIAKSVOBMHK-DEDYPNTBSA-N 0 0 298.361 3.721 40 30 CHEBRN CCOc1ccccc1NC=C1CCC[C@@H](C)C1=O ZINC000409182578 230412789 /nfs/dbraw/zinc/41/27/89/230412789.db2.gz MZFYNTSYSJRFLF-NPRUJURCSA-N 0 0 259.349 3.770 40 30 CHEBRN CC(C)(C)[C@@H]1CC(=O)C=CN1C(=O)OCc1ccccc1 ZINC000089228949 179758312 /nfs/dbraw/zinc/75/83/12/179758312.db2.gz QGYZIXPSTPINFE-HNNXBMFYSA-N 0 0 287.359 3.526 40 30 CHEBRN Cc1cccc(Cn2c(C#N)cc(N)c2CCC(C)C)c1 ZINC000225855941 189766359 /nfs/dbraw/zinc/76/63/59/189766359.db2.gz FYGLNTPHTSYDIP-UHFFFAOYSA-N 0 0 281.403 3.887 40 30 CHEBRN Cc1cc(C)cc(Oc2cc(C#N)c(C#N)cc2[N+](=O)[O-])c1 ZINC000000572073 169670478 /nfs/dbraw/zinc/67/04/78/169670478.db2.gz ILTSLSJAZQFCAI-UHFFFAOYSA-N 0 0 293.282 3.747 40 30 CHEBRN N#Cc1ccccc1OCCC(F)(F)C(F)(F)F ZINC000095094055 184941616 /nfs/dbraw/zinc/94/16/16/184941616.db2.gz DDMCYMMFIZQYHN-UHFFFAOYSA-N 0 0 265.181 3.525 40 30 CHEBRN COc1cc(C)cc(C(=O)/C=C/c2ccccc2)c1O ZINC000004726192 170006408 /nfs/dbraw/zinc/00/64/08/170006408.db2.gz YDTZQVNVCMFHSQ-CMDGGOBGSA-N 0 0 268.312 3.605 40 30 CHEBRN CSc1sccc1C=NNc1cccc([N+](=O)[O-])c1 ZINC000004855207 170031119 /nfs/dbraw/zinc/03/11/19/170031119.db2.gz WBKRZFJAEFNRAJ-MDWZMJQESA-N 0 0 293.373 3.824 40 30 CHEBRN COc1cccc2c(NN=Cc3ccco3)cc(C)nc12 ZINC000005007017 170054390 /nfs/dbraw/zinc/05/43/90/170054390.db2.gz UIDRWIIEELIULI-LICLKQGHSA-N 0 0 281.315 3.591 40 30 CHEBRN CC(=O)C1=C(O)[C@H](c2ccccc2)c2ccccc21 ZINC000005051911 170061175 /nfs/dbraw/zinc/06/11/75/170061175.db2.gz MJISEYLUTPGVJF-MRXNPFEDSA-N 0 0 250.297 3.690 40 30 CHEBRN COc1cccc(/C=C/C(=O)c2cccc(OC)c2)c1 ZINC000005128913 170069112 /nfs/dbraw/zinc/06/91/12/170069112.db2.gz FYYKLHBQWLEZOH-MDZDMXLPSA-N 0 0 268.312 3.600 40 30 CHEBRN CCCCOc1ccc(/C(Cc2ccccc2)=N/O)c(O)c1 ZINC000005420484 170097103 /nfs/dbraw/zinc/09/71/03/170097103.db2.gz WCRKZSUQJGULEE-HTXNQAPBSA-N 0 0 299.370 3.992 40 30 CHEBRN Clc1cccc(Cl)c1NN=Cc1ccccn1 ZINC000006283668 170188304 /nfs/dbraw/zinc/18/83/04/170188304.db2.gz LKFANOJAMSVZNI-LZYBPNLTSA-N 0 0 266.131 3.834 40 30 CHEBRN COc1cccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c1 ZINC000006340317 170194013 /nfs/dbraw/zinc/19/40/13/170194013.db2.gz IDVMTUOBBDUVJJ-FMIVXFBMSA-N 0 0 281.355 3.657 40 30 CHEBRN C[C@@]1(O)CC[C@H]2[C@H]3CCC4=CC(=O)C[C@@]4(C)[C@H]3CC[C@@]21C ZINC000006469457 170203216 /nfs/dbraw/zinc/20/32/16/170203216.db2.gz WAVAWRNIAQZTBO-NQSUBMFWSA-N 0 0 288.431 3.879 40 30 CHEBRN CCOc1cccc(/C=C/C(=O)c2ccc(OC)cc2)c1 ZINC000007939579 170308647 /nfs/dbraw/zinc/30/86/47/170308647.db2.gz JYZPHVHXKWKQKZ-KPKJPENVSA-N 0 0 282.339 3.990 40 30 CHEBRN CCc1ccc2c(c1)C(=NNc1cc(C)cc(C)c1)C(=O)N2 ZINC000008446472 170336626 /nfs/dbraw/zinc/33/66/26/170336626.db2.gz FEEMJZRMDCOFPN-UHFFFAOYSA-N 0 0 293.370 3.634 40 30 CHEBRN CC(=O)/C(=C\c1cccc(F)c1)C(=O)c1ccccc1 ZINC000008653280 170343982 /nfs/dbraw/zinc/34/39/82/170343982.db2.gz QPPNTDVFLSMJGN-LFIBNONCSA-N 0 0 268.287 3.681 40 30 CHEBRN N#Cc1cc([N+](=O)[O-])ccc1Nc1cnc2ccccc2c1 ZINC000008703027 170347966 /nfs/dbraw/zinc/34/79/66/170347966.db2.gz FSCWRSCUESYYCZ-UHFFFAOYSA-N 0 0 290.282 3.758 40 30 CHEBRN CCOc1ccc(/N=C\c2cccc([N+](=O)[O-])c2)cc1 ZINC000018119543 170743021 /nfs/dbraw/zinc/74/30/21/170743021.db2.gz BDZUXIKCTQWRGF-WJDWOHSUSA-N 0 0 270.288 3.744 40 30 CHEBRN N#Cc1ccc(NCc2ccccc2Cl)c([N+](=O)[O-])c1 ZINC000020666628 171269369 /nfs/dbraw/zinc/26/93/69/171269369.db2.gz KHQCNFCMBFRTTL-UHFFFAOYSA-N 0 0 287.706 3.732 40 30 CHEBRN CC(=O)C(C(C)=O)=C1Nc2cc(-c3ccccc3)ccc2O1 ZINC000040545722 174324522 /nfs/dbraw/zinc/32/45/22/174324522.db2.gz LMLTYSCXCWLLLX-UHFFFAOYSA-N 0 0 293.322 3.548 40 30 CHEBRN Cc1cccc(C(=O)/C=C/c2ccc3c(c2)OCO3)c1 ZINC000071977176 176306782 /nfs/dbraw/zinc/30/67/82/176306782.db2.gz SAPIMDPGKVFYJX-FNORWQNLSA-N 0 0 266.296 3.620 40 30 CHEBRN COc1ccc(/C=C/C(=O)c2cccc(C)c2O)cc1OC ZINC000072194122 176337085 /nfs/dbraw/zinc/33/70/85/176337085.db2.gz IHFYDTMKUXTNAX-VQHVLOKHSA-N 0 0 298.338 3.614 40 30 CHEBRN CC(C)N=Nc1nc2ccc(NC(=O)C(C)C)cc2s1 ZINC000072229632 176343600 /nfs/dbraw/zinc/34/36/00/176343600.db2.gz AOIKNUFANUMWRX-UHFFFAOYSA-N 0 0 290.392 3.699 40 30 CHEBRN C=CCOC(=O)c1cccc(-c2nc3ccccc3o2)c1 ZINC000073634017 176479452 /nfs/dbraw/zinc/47/94/52/176479452.db2.gz PRWOMSGQFOHHFG-UHFFFAOYSA-N 0 0 279.295 3.838 40 30 CHEBRN CC(=O)c1cccc(N=Cc2ccc(N3CCCC3)o2)c1 ZINC000059138372 262386915 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Cc1cc(/C=N/c2ccccc2)c(O)c2ncccc12 ZINC000104080096 567915902 /nfs/dbraw/zinc/91/59/02/567915902.db2.gz HKOWHZYGTVWGNO-YBFXNURJSA-N 0 0 262.312 3.999 40 30 CHEBRN COc1ccc(/C=N/[C@@H]2C[C@H](C)CC[C@@H]2C)c(OC)c1 ZINC000104151917 567916174 /nfs/dbraw/zinc/91/61/74/567916174.db2.gz JUWCYMHHKXRRGP-MRAJFQNXSA-N 0 0 275.392 3.947 40 30 CHEBRN Cc1cccc(Cc2c(N)cc(C#N)n2C2CCCC2)c1 ZINC000225853207 567929094 /nfs/dbraw/zinc/92/90/94/567929094.db2.gz GFUJKQPASNUPGK-UHFFFAOYSA-N 0 0 279.387 3.956 40 30 CHEBRN Cc1ccc(Cc2c(N)cc(C#N)n2C2CCCC2)cc1 ZINC000225853193 567929101 /nfs/dbraw/zinc/92/91/01/567929101.db2.gz SQEFERBVZLXXEQ-UHFFFAOYSA-N 0 0 279.387 3.956 40 30 CHEBRN C#CCOc1ccc(-c2nc3ccccc3s2)cc1 ZINC000004475562 567932555 /nfs/dbraw/zinc/93/25/55/567932555.db2.gz NPTCDHDLPUGRTK-UHFFFAOYSA-N 0 0 265.337 3.975 40 30 CHEBRN N#CCSc1nnc(C2CCCCC2)n1-c1ccccc1 ZINC000004093533 567932579 /nfs/dbraw/zinc/93/25/79/567932579.db2.gz HHGOYEIEAAFCPK-UHFFFAOYSA-N 0 0 298.415 3.931 40 30 CHEBRN Fc1ccc(CN=Nc2ncc(-c3ccccc3)s2)cc1 ZINC000004933029 567932689 /nfs/dbraw/zinc/93/26/89/567932689.db2.gz MLHTZEZTSIITAF-VXLYETTFSA-N 0 0 297.358 3.817 40 30 CHEBRN COC(=O)c1cccc(/N=C\c2ccc(Cl)s2)c1 ZINC000408968483 567933454 /nfs/dbraw/zinc/93/34/54/567933454.db2.gz ZMCNXKPQZKIUFB-NVNXTCNLSA-N 0 0 279.748 3.939 40 30 CHEBRN C(=N\c1ccc2c(c1)OCO2)\c1ccc(N2CCCC2)cc1 ZINC000408962582 567933553 /nfs/dbraw/zinc/93/35/53/567933553.db2.gz ZNFDSTGBGZGAPL-UNOMPAQXSA-N 0 0 294.354 3.766 40 30 CHEBRN Cc1cc(/C=N\c2ccccc2O)c(C)n1-c1ccccn1 ZINC000409235093 567934891 /nfs/dbraw/zinc/93/48/91/567934891.db2.gz YNZFPBKHQNBIBY-NDENLUEZSA-N 0 0 291.354 3.945 40 30 CHEBRN Cc1ccc(/C=N/NCc2ccccc2Cl)cc1 ZINC000008811521 567939016 /nfs/dbraw/zinc/93/90/16/567939016.db2.gz NPBYIPURTFTWIB-LICLKQGHSA-N 0 0 258.752 3.772 40 30 CHEBRN N#CC1(c2ccc(NC(=O)C3CCCCC3)cc2)CC1 ZINC000222973170 567949211 /nfs/dbraw/zinc/94/92/11/567949211.db2.gz QLECPHLDDMPFKV-UHFFFAOYSA-N 0 0 268.360 3.761 40 30 CHEBRN Cc1ccc2c(c1)C(=NNc1ccc(Cl)cc1C)C(=O)N2 ZINC000223723048 567950207 /nfs/dbraw/zinc/95/02/07/567950207.db2.gz IHYBAPVXUGUSPW-UHFFFAOYSA-N 0 0 299.761 3.725 40 30 CHEBRN CCc1cccc2c1NC(=O)C2=NNc1cc(C)cc(C)c1 ZINC000223733016 567950346 /nfs/dbraw/zinc/95/03/46/567950346.db2.gz PNCNHRIUQCCMDF-UHFFFAOYSA-N 0 0 293.370 3.634 40 30 CHEBRN Cc1cccc(N=CC2=NC(c3ccccc3)OC2=O)n1 ZINC000006256775 570216855 /nfs/dbraw/zinc/21/68/55/570216855.db2.gz JAEREADTYZJQKD-LICLKQGHSA-N 0 0 279.299 3.501 40 30 CHEBRN CCn1c2ccccc2nc1NN=Cc1ccc(F)cc1 ZINC000408692225 570217216 /nfs/dbraw/zinc/21/72/16/570217216.db2.gz HRABOKXPBSRRDN-WOJGMQOQSA-N 0 0 282.322 3.641 40 30 CHEBRN C/C(=N\Cc1ccccc1)[C@@](C)(O)c1ccccc1 ZINC000016976528 570225440 /nfs/dbraw/zinc/22/54/40/570225440.db2.gz WMRCVTRGHBYCMT-SOGDLCAJSA-N 0 0 253.345 3.555 40 30 CHEBRN O=C(C=CNc1ccc(F)cc1)c1ccc(F)cc1 ZINC000409057189 570276055 /nfs/dbraw/zinc/27/60/55/570276055.db2.gz JUTPXAYBWVMUDT-MDZDMXLPSA-N 0 0 259.255 3.773 40 30 CHEBRN CC(=O)C(=Cc1ccc(Cl)c(Cl)c1)C(C)=O ZINC000001513641 570358112 /nfs/dbraw/zinc/35/81/12/570358112.db2.gz JUAFEEYZHUVDBA-UHFFFAOYSA-N 0 0 257.116 3.555 40 30 CHEBRN C=CCCCc1cccc(NC(=O)OC(C)(C)C)n1 ZINC000228935644 570372956 /nfs/dbraw/zinc/37/29/56/570372956.db2.gz DKQGXAMMOXDVMK-UHFFFAOYSA-N 0 0 262.353 3.937 40 30 CHEBRN Cc1cc(C#N)cc(C)c1OC(=O)c1ccc(F)cc1 ZINC000256053455 570393440 /nfs/dbraw/zinc/39/34/40/570393440.db2.gz RNJPMMVTAJMAIT-UHFFFAOYSA-N 0 0 269.275 3.533 40 30 CHEBRN CC(C)(C#N)N(Cc1ccccc1)Cc1ccccc1 ZINC000148539286 1125515570 /nfs/dbraw/zinc/51/55/70/1125515570.db2.gz MLMOHEGEOSPTOZ-UHFFFAOYSA-N 0 0 264.372 3.991 40 30 CHEBRN Fc1ccc(C(F)(F)F)c2[nH]c(C(F)(F)F)nc21 ZINC000258839830 1120485934 /nfs/dbraw/zinc/48/59/34/1120485934.db2.gz WLZFHSMXLWWVTK-UHFFFAOYSA-N 0 0 272.123 3.740 40 30 CHEBRN O=[N+]([O-])c1ccc(/N=C\c2ccc(N3CCCC3)o2)cc1 ZINC000408854088 230409880 /nfs/dbraw/zinc/40/98/80/230409880.db2.gz XGJQYAVNNZWTQQ-WJDWOHSUSA-N 0 0 285.303 3.539 40 30 CHEBRN COc1ccc(/C=N\[C@@H]2C[C@@H](C)CC[C@@H]2C)c(OC)c1 ZINC000104151920 185912941 /nfs/dbraw/zinc/91/29/41/185912941.db2.gz JUWCYMHHKXRRGP-VJAPHWAVSA-N 0 0 275.392 3.947 40 30 CHEBRN C=C(C)COc1ccc(C(=O)c2ccccc2)cc1 ZINC000001556190 169713396 /nfs/dbraw/zinc/71/33/96/169713396.db2.gz NSZISQULSNKJQG-UHFFFAOYSA-N 0 0 252.313 3.873 40 30 CHEBRN CO/C=C1/CCc2c3ccc(OC)cc3ccc2C1=O ZINC000001594027 169721541 /nfs/dbraw/zinc/72/15/41/169721541.db2.gz MICOFICETPMCPE-BENRWUELSA-N 0 0 268.312 3.508 40 30 CHEBRN CCCCCCCCc1ccc(OCCO)cc1 ZINC000002566015 169809850 /nfs/dbraw/zinc/80/98/50/169809850.db2.gz BHNQPLPANNDEGL-UHFFFAOYSA-N 0 0 250.382 3.961 40 30 in-vitro CHEBRN Oc1cccc(C=NNc2ccc3ccccc3c2)c1O ZINC000004985271 170048879 /nfs/dbraw/zinc/04/88/79/170048879.db2.gz ZSYQGOICAHDQCK-WOJGMQOQSA-N 0 0 278.311 3.697 40 30 CHEBRN CC(C)CC(=NNc1ccccc1)c1ccccn1 ZINC000005004236 170053614 /nfs/dbraw/zinc/05/36/14/170053614.db2.gz VSUOVFCLAPWVJG-KNTRCKAVSA-N 0 0 253.349 3.944 40 30 CHEBRN CCOC(=O)[C@@]12CC=C[C@@H](CCC1)C2N=Nc1ccccc1 ZINC000005030095 170058117 /nfs/dbraw/zinc/05/81/17/170058117.db2.gz OHLMIAORJFYYLA-NRNZTOQDSA-N 0 0 298.386 3.764 40 30 CHEBRN CCOc1ccc(/C=N/N=C\c2ccc(OCC)cc2)cc1 ZINC000005159611 170072063 /nfs/dbraw/zinc/07/20/63/170072063.db2.gz WKZGXABQISQTKD-LRVMPXQBSA-N 0 0 296.370 3.937 40 30 CHEBRN CC(=O)Nc1ccc(C(=O)/C=C/c2ccc(C)cc2)cc1 ZINC000005362907 170089710 /nfs/dbraw/zinc/08/97/10/170089710.db2.gz DRHSZWYLZYWQPG-KPKJPENVSA-N 0 0 279.339 3.850 40 30 CHEBRN Cc1ccc(O)c(/N=C/c2cc(Cl)ccc2O)c1 ZINC000005362597 170089715 /nfs/dbraw/zinc/08/97/15/170089715.db2.gz DBFFVESLMFUPBH-LZYBPNLTSA-N 0 0 261.708 3.810 40 30 CHEBRN CC(=O)Nc1ccc2c(c1)[C@@H](S)c1ccccc1-2 ZINC000005419891 170097102 /nfs/dbraw/zinc/09/71/02/170097102.db2.gz UETZZJGFXNDIKH-HNNXBMFYSA-N 0 0 255.342 3.645 40 30 CHEBRN FC(F)Oc1cccc(C=NNc2ccccc2)c1 ZINC000005447281 170100322 /nfs/dbraw/zinc/10/03/22/170100322.db2.gz VZACPDUHDMYSTG-LICLKQGHSA-N 0 0 262.259 3.734 40 30 CHEBRN CC1(C)c2ccccc2C/C(=C\c2ccccc2N)C1=O ZINC000005464757 170101549 /nfs/dbraw/zinc/10/15/49/170101549.db2.gz IMJZCPSYQTWSIT-NTCAYCPXSA-N 0 0 277.367 3.755 40 30 CHEBRN Brc1cccc(C=NNc2ccccc2)c1 ZINC000005519374 170107709 /nfs/dbraw/zinc/10/77/09/170107709.db2.gz ZMPHPGJJYIGBKY-XNTDXEJSSA-N 0 0 275.149 3.895 40 30 CHEBRN c1ccc(CN=Nc2ncnc3c4ccccc4oc32)cc1 ZINC000005600519 170118307 /nfs/dbraw/zinc/11/83/07/170118307.db2.gz LLFSDNPTUIISAM-KEBDBYFISA-N 0 0 288.310 3.822 40 30 CHEBRN Cc1cc(C)nc(N=NC(C)c2ccc(Cl)cc2)n1 ZINC000005725037 170133683 /nfs/dbraw/zinc/13/36/83/170133683.db2.gz XYZVGQJXNAVWSV-WOJGMQOQSA-N 0 0 274.755 3.583 40 30 CHEBRN O=C(O/N=C1\CCSc2ccccc21)c1ccccc1 ZINC000005772647 170139138 /nfs/dbraw/zinc/13/91/38/170139138.db2.gz SEOABUFODNEWOK-SAPNQHFASA-N 0 0 283.352 3.744 40 30 CHEBRN COc1ccc(OC)c(C(=O)/C=C/c2sccc2C)c1 ZINC000006341385 170194081 /nfs/dbraw/zinc/19/40/81/170194081.db2.gz XDSSDNYEKLAZES-FNORWQNLSA-N 0 0 288.368 3.970 40 30 CHEBRN CSC(=S)N=c1[nH]c2ccc(C)cc2s1 ZINC000006490959 170205922 /nfs/dbraw/zinc/20/59/22/170205922.db2.gz YZRYYRRLWJOFEZ-UHFFFAOYSA-N 0 0 254.405 3.885 40 30 CHEBRN CC(=O)C(=NNc1ccccc1)Nc1ccc(Cl)cc1 ZINC000006761290 170241561 /nfs/dbraw/zinc/24/15/61/170241561.db2.gz BZKQWUBRZZHTBR-UHFFFAOYSA-N 0 0 287.750 3.576 40 30 CHEBRN O/N=C\c1ccc(OCc2ccccc2)c(Cl)c1 ZINC000006927460 170256117 /nfs/dbraw/zinc/25/61/17/170256117.db2.gz DZNFKQMOUAEDRF-SXGWCWSVSA-N 0 0 261.708 3.727 40 30 CHEBRN Cc1cccc(NN=C2c3cccc(C)c3NC2=O)c1 ZINC000007932326 170308448 /nfs/dbraw/zinc/30/84/48/170308448.db2.gz AMXXOFARVIFPOJ-UHFFFAOYSA-N 0 0 265.316 3.721 40 30 CHEBRN C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)NC1CCCCC1)C2 ZINC000008236712 170326470 /nfs/dbraw/zinc/32/64/70/170326470.db2.gz WJBNVWWBQVGXEV-GUYCJALGSA-N 0 0 261.409 3.818 40 30 CHEBRN CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=CNc1ccc(N)cc1 ZINC000008567590 170340567 /nfs/dbraw/zinc/34/05/67/170340567.db2.gz MIMWRPTUCQUBNS-DYZPHHRXSA-N 0 0 270.376 3.590 40 30 CHEBRN C=C(C)COc1cccc(C(=O)Nc2ccc(OC)cc2)c1 ZINC000008570587 170341430 /nfs/dbraw/zinc/34/14/30/170341430.db2.gz VKLXKUQUCRHIDL-UHFFFAOYSA-N 0 0 297.354 3.902 40 30 CHEBRN N#C[C@](/C=C\c1ccccc1)(NO)Nc1cccc(Cl)c1 ZINC000008655416 170344114 /nfs/dbraw/zinc/34/41/14/170344114.db2.gz UQQPGRGXPZWEIL-YDZSZYSISA-N 0 0 299.761 3.664 40 30 CHEBRN BrC(=NNc1ccccc1)c1ccccc1 ZINC000013410530 170549044 /nfs/dbraw/zinc/54/90/44/170549044.db2.gz KKUNOYUXDKDMEI-DTQAZKPQSA-N 0 0 275.149 3.855 40 30 CHEBRN Cc1ccc(C(=O)N(CCC#N)C2CCCCC2)cc1 ZINC000016291873 170692550 /nfs/dbraw/zinc/69/25/50/170692550.db2.gz WZIXRYRJAGPVEZ-UHFFFAOYSA-N 0 0 270.376 3.684 40 30 CHEBRN O=CCCCCOCC12CC3CC(CC(C3)C1)C2 ZINC000022047745 171350552 /nfs/dbraw/zinc/35/05/52/171350552.db2.gz RKOWZXQOTUDIQG-UHFFFAOYSA-N 0 0 250.382 3.589 40 30 in-vitro CHEBRN C=CCSc1nc(-c2ccccc2)nc(C)c1C(C)=O ZINC000027789633 171532854 /nfs/dbraw/zinc/53/28/54/171532854.db2.gz QJYSNZNNANMSEU-UHFFFAOYSA-N 0 0 284.384 3.933 40 30 CHEBRN COc1ccc2c(c1)CC[C@@H]1[C@@H]3CC/C(=N\N)[C@@]3(C)CC[C@H]21 ZINC000033959404 171827922 /nfs/dbraw/zinc/82/79/22/171827922.db2.gz SOXXAISJFSZAOS-WXPJTRQKSA-N 0 0 298.430 3.866 40 30 CHEBRN N#CCC(=O)Nc1nc(-c2ccc3ccccc3c2)cs1 ZINC000041569215 174568203 /nfs/dbraw/zinc/56/82/03/174568203.db2.gz OFQQTJKSWPXQFP-UHFFFAOYSA-N 0 0 293.351 3.815 40 30 CHEBRN C=C(C)C1(O)[C@@H]2CC[C@H]1c1c2c(F)c(F)c(F)c1F ZINC000045071214 175301296 /nfs/dbraw/zinc/30/12/96/175301296.db2.gz HUOBNADKIFJEDA-IOETWPSPSA-N 0 0 272.241 3.525 40 30 CHEBRN Cc1ccc(NN=C2C=C(c3ccc(C)cc3)OC2=O)cc1 ZINC000408727842 260029979 /nfs/dbraw/zinc/02/99/79/260029979.db2.gz YAHWPTYPINFMOJ-SILNSSARSA-N 0 0 292.338 3.669 40 30 CHEBRN C=CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C ZINC000199831311 260316017 /nfs/dbraw/zinc/31/60/17/260316017.db2.gz VRZIHFCJVOVKLU-LBPRGKRZSA-N 0 0 299.411 3.578 40 30 CHEBRN Cc1ccc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)o1 ZINC000409203035 261148584 /nfs/dbraw/zinc/14/85/84/261148584.db2.gz VRYDYXJTDPSKLQ-TVSYJCFYSA-N 0 0 292.404 3.677 40 30 CHEBRN Fc1ccc(/N=C/c2ccc(N3CCCC3)o2)c(F)c1 ZINC000059138138 262386675 /nfs/dbraw/zinc/38/66/75/262386675.db2.gz OSVYKNYCSWUNSM-VCHYOVAHSA-N 0 0 276.286 3.909 40 30 CHEBRN C=CCc1cc(CO)cc(OC)c1OCc1ccc(C)cc1 ZINC000409111390 327613498 /nfs/dbraw/zinc/61/34/98/327613498.db2.gz CKDAQUVWTZQWDE-UHFFFAOYSA-N 0 0 298.382 3.803 40 30 CHEBRN O=[N+]([O-])c1cc(N=Cc2ccccc2F)ccc1F ZINC000252430881 328105485 /nfs/dbraw/zinc/10/54/85/328105485.db2.gz PRXUNZATBIJBKH-UHFFFAOYSA-N 0 0 262.215 3.624 40 30 CHEBRN N#CCCOc1ccc(-c2ccc(OCCC#N)cc2)cc1 ZINC000255190424 328119281 /nfs/dbraw/zinc/11/92/81/328119281.db2.gz XDVZFVBPMRXEBQ-UHFFFAOYSA-N 0 0 292.338 3.939 40 30 CHEBRN C/C(=N\c1cccc(C)n1)c1cc2ccccc2oc1=O ZINC000068601554 518474494 /nfs/dbraw/zinc/47/44/94/518474494.db2.gz NQTABEYBLATVMC-XDHOZWIPSA-N 0 0 278.311 3.637 40 30 CHEBRN C=CCOc1cccc(NC(=O)Cc2ccc(CC)cc2)c1 ZINC000223464429 519055822 /nfs/dbraw/zinc/05/58/22/519055822.db2.gz XCHSHVQWLNVMNR-UHFFFAOYSA-N 0 0 295.382 3.995 40 30 CHEBRN CC(=O)/C=C/c1ccc(OC(=O)/C=C/c2ccccc2)cc1 ZINC000001576126 519352777 /nfs/dbraw/zinc/35/27/77/519352777.db2.gz QUEMLRMRLGWHAV-DQBULIGTSA-N 0 0 292.334 3.908 40 30 CHEBRN O=[N+]([O-])c1cc(C(F)(F)F)ccc1NN=Cc1ccoc1 ZINC000409071543 534879789 /nfs/dbraw/zinc/87/97/89/534879789.db2.gz HAXURGIQLMVHAR-OMCISZLKSA-N 0 0 299.208 3.653 40 30 CHEBRN C[C@@]12CC(C)(C)C[C@@]3(N=N/C(=N\c4ccccc4)O3)[C@@H]1O2 ZINC000067957239 525910464 /nfs/dbraw/zinc/91/04/64/525910464.db2.gz MFTSRMJYWLCCSA-XMSIQLNJSA-N 0 0 285.347 3.830 40 30 CHEBRN C#CCOc1ccc(OC)cc1/C=C/C(=O)c1ccccc1 ZINC000408618573 527114488 /nfs/dbraw/zinc/11/44/88/527114488.db2.gz DLOXDLARKHGZPH-PKNBQFBNSA-N 0 0 292.334 3.603 40 30 CHEBRN C=CCc1cc(C(=O)N(C)Cc2ccccc2)ccc1OC ZINC000408706092 527230965 /nfs/dbraw/zinc/23/09/65/527230965.db2.gz VDBBRONPBKBGII-UHFFFAOYSA-N 0 0 295.382 3.696 40 30 CHEBRN C#C[C@]1(O)CC[C@@H]2[C@H]3C=Cc4cc(O)ccc4[C@@H]3CC[C@@]21C ZINC000169331398 527432486 /nfs/dbraw/zinc/43/24/86/527432486.db2.gz CLXHHBFTRYNQBO-KNJMJIDISA-N 0 0 294.394 3.693 40 30 CHEBRN c1ccc(N=NCCSCCN=Nc2ccccc2)cc1 ZINC000006575350 527495166 /nfs/dbraw/zinc/49/51/66/527495166.db2.gz WQXCCJULORSYER-JYFOCSDGSA-N 0 0 298.415 3.915 40 30 CHEBRN C=CCOc1ccc(C(=O)NCC2CCCCC2)cc1 ZINC000105818373 566893673 /nfs/dbraw/zinc/89/36/73/566893673.db2.gz GZBBGEGQHLSERU-UHFFFAOYSA-N 0 0 273.376 3.562 40 30 CHEBRN CCS(=O)(=O)/C=C(\C#Cc1ccccc1)c1ccccc1 ZINC000016954662 566897916 /nfs/dbraw/zinc/89/79/16/566897916.db2.gz OLLJSKLPNCIVCS-OBGWFSINSA-N 0 0 296.391 3.514 40 30 CHEBRN C=C(C)COc1ccccc1C(OCC)OCC ZINC000001583830 566899742 /nfs/dbraw/zinc/89/97/42/566899742.db2.gz MKLWUDVEKGJFAR-UHFFFAOYSA-N 0 0 250.338 3.713 40 30 CHEBRN COc1ccc(/N=C/c2cc(Cl)c(O)c(OC)c2)cc1 ZINC000000575525 566928363 /nfs/dbraw/zinc/92/83/63/566928363.db2.gz DJVXRJJHQXHDBU-RQZCQDPDSA-N 0 0 291.734 3.813 40 30 CHEBRN N#Cc1ccc(NC(=O)Nc2ccccc2)cc1Cl ZINC000016489601 566969030 /nfs/dbraw/zinc/96/90/30/566969030.db2.gz SKWDUZGQFYUENW-UHFFFAOYSA-N 0 0 271.707 3.856 40 30 CHEBRN C#CCOc1cccc(CNc2ccccc2Cl)c1 ZINC000006295437 567076904 /nfs/dbraw/zinc/07/69/04/567076904.db2.gz ZYWXLVDWWSEMNB-UHFFFAOYSA-N 0 0 271.747 3.964 40 30 CHEBRN c1ccc2c(c1)cc1ccccc1c2OC[C@@H]1CO1 ZINC000080498407 567083549 /nfs/dbraw/zinc/08/35/49/567083549.db2.gz LIWWKPYFIKMMOY-AWEZNQCLSA-N 0 0 250.297 3.771 40 30 CHEBRN Cc1ccc2cc(C#N)c(N3CCC(C)CC3)nc2c1 ZINC000019096740 567119030 /nfs/dbraw/zinc/11/90/30/567119030.db2.gz NIJISYXFLCROHM-UHFFFAOYSA-N 0 0 265.360 3.651 40 30 CHEBRN CCCCCn1c(C#N)cc(N)c1N1C[C@H](C)C[C@H](C)C1 ZINC000225867381 567149482 /nfs/dbraw/zinc/14/94/82/567149482.db2.gz KUMNBYSQBXCBSP-OKILXGFUSA-N 0 0 288.439 3.614 40 30 CHEBRN CCN(CC)c1ccc(/C=N/c2nccs2)cc1 ZINC000000484925 567832740 /nfs/dbraw/zinc/83/27/40/567832740.db2.gz RXWAUAJHHLYXPJ-LFIBNONCSA-N 0 0 259.378 3.740 40 30 CHEBRN CCOc1ccc(C(C)=NNc2nc3ccccc3[nH]2)cc1 ZINC000034877688 567834563 /nfs/dbraw/zinc/83/45/63/567834563.db2.gz ZYWFRTDZRJCGLU-NDENLUEZSA-N 0 0 294.358 3.798 40 30 CHEBRN O=C(Nc1ccc(Cl)c(Cl)c1)ON1CCCCC1 ZINC000001568655 567838172 /nfs/dbraw/zinc/83/81/72/567838172.db2.gz VIIHOKMIKCSAMZ-UHFFFAOYSA-N 0 0 289.162 3.943 40 30 CHEBRN COc1cccc2cc3c(cc21)C(=O)C(C)=C(C)C3=O ZINC000001583528 567838679 /nfs/dbraw/zinc/83/86/79/567838679.db2.gz CCJCDVZUTKGBGC-UHFFFAOYSA-N 0 0 266.296 3.564 40 30 CHEBRN C=C1C(=O)c2cc3c(OC)ccc(OC)c3cc2C(=O)C1C ZINC000001583526 567838822 /nfs/dbraw/zinc/83/88/22/567838822.db2.gz MQUMMVHGAFAQDR-UHFFFAOYSA-N 0 0 296.322 3.572 40 30 CHEBRN CC(=O)C(=Cc1ccc(-c2ccccc2)cc1)C(C)=O ZINC000001625065 567839750 /nfs/dbraw/zinc/83/97/50/567839750.db2.gz KKBSMIGWEGHAQJ-UHFFFAOYSA-N 0 0 264.324 3.915 40 30 CHEBRN COc1ccc2c(c1)[C@]1(C)CCC[C@@H](C)C1=CC2=O ZINC000001678458 567841450 /nfs/dbraw/zinc/84/14/50/567841450.db2.gz SGPVRWVPLQDUHP-PIGZYNQJSA-N 0 0 256.345 3.896 40 30 CHEBRN c1cc([C@H]2CO2)ccc1Oc1ccc([C@H]2CO2)cc1 ZINC000001681262 567841475 /nfs/dbraw/zinc/84/14/75/567841475.db2.gz NQNRJGLDZNCKRR-HZPDHXFCSA-N 0 0 254.285 3.622 40 30 CHEBRN C[C@@]1(C#N)c2ccccc2C=CN1C(=O)c1ccccc1 ZINC000001705895 567842022 /nfs/dbraw/zinc/84/20/22/567842022.db2.gz IJAOQGGVUPPNCL-GOSISDBHSA-N 0 0 274.323 3.552 40 30 CHEBRN CCCCCCOC(=O)[C@@H]1O[C@]1(CC)c1ccccc1 ZINC000001733580 567842838 /nfs/dbraw/zinc/84/28/38/567842838.db2.gz NCYDXVVJPAJGLW-DOTOQJQBSA-N 0 0 276.376 3.814 40 30 CHEBRN CCO[C@@]1(c2ccccc2)OC(c2ccccc2)=CC1=O ZINC000002042486 567844571 /nfs/dbraw/zinc/84/45/71/567844571.db2.gz HRDNBGSAFKJSAE-SFHVURJKSA-N 0 0 280.323 3.516 40 30 CHEBRN Cc1ccc(NC(=O)/C=C2\C(=O)[C@@]3(C)CC[C@@H]2C3(C)C)cc1 ZINC000004267096 567856738 /nfs/dbraw/zinc/85/67/38/567856738.db2.gz SJAXRTFNCRLXAP-PTOAJDGSSA-N 0 0 297.398 3.885 40 30 CHEBRN O=C(C1=C(Nc2cccc(O)c2)CCCC1)C(F)(F)F ZINC000408751545 567861148 /nfs/dbraw/zinc/86/11/48/567861148.db2.gz WYYRUMRTAUXDMM-UHFFFAOYSA-N 0 0 285.265 3.764 40 30 CHEBRN CC(=O)/C(=C\c1ccc(Cl)cc1)C(=O)OC(C)(C)C ZINC000016138710 567872267 /nfs/dbraw/zinc/87/22/67/567872267.db2.gz SKULMMNAQBXVKC-UKTHLTGXSA-N 0 0 280.751 3.654 40 30 CHEBRN CN(C)c1ccc(/C=C\C=N/N=C\c2ccccc2O)cc1 ZINC000016919864 567874016 /nfs/dbraw/zinc/87/40/16/567874016.db2.gz WNHBKZGOPMDTJB-BQISKGDUSA-N 0 0 293.370 3.576 40 30 CHEBRN O=C(/C=C/c1c[nH]c2ccccc12)c1cccc([N+](=O)[O-])c1 ZINC000016952488 567874217 /nfs/dbraw/zinc/87/42/17/567874217.db2.gz XCHYJMLZAJKYMN-CMDGGOBGSA-N 0 0 292.294 3.972 40 30 CHEBRN Oc1ccccc1/C=N\N=C\c1c(O)ccc2ccccc21 ZINC000016919839 567874287 /nfs/dbraw/zinc/87/42/87/567874287.db2.gz PHRNPTKIRJLLDZ-UHWBUFEVSA-N 0 0 290.322 3.704 40 30 CHEBRN CC(=O)O/N=C\c1c2ccccc2cc2ccccc21 ZINC000017143169 567874776 /nfs/dbraw/zinc/87/47/76/567874776.db2.gz UJZASGHNICECFK-WQRHYEAKSA-N 0 0 263.296 3.890 40 30 CHEBRN C[NH+](C)CCC(=O)/C=C\c1ccc(Cl)c(Cl)c1 ZINC000017110164 567874891 /nfs/dbraw/zinc/87/48/91/567874891.db2.gz XWQAAEJKXMTCSO-HYXAFXHYSA-N 0 0 272.175 3.527 40 30 CHEBRN O=C(/C=C\c1ccccc1)C[C@H]1OC(=O)c2ccccc21 ZINC000017211940 567875276 /nfs/dbraw/zinc/87/52/76/567875276.db2.gz GCADJBKSCWJYIR-QXPKXGMISA-N 0 0 278.307 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COc1ccc(/C=C/C(=O)c2ccccc2OC)cc1 ZINC000032115957 567886107 /nfs/dbraw/zinc/88/61/07/567886107.db2.gz HNDVVTWPVUEKTQ-FMIVXFBMSA-N 0 0 268.312 3.600 40 30 CHEBRN N#CC1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 ZINC000041118324 567890892 /nfs/dbraw/zinc/89/08/92/567890892.db2.gz ZWBXKSDEJYCBTJ-UHFFFAOYSA-N 0 0 290.366 3.729 40 30 CHEBRN COc1ccccc1C(=O)/C=C/c1cccc(OC)c1OC ZINC000071977152 567902777 /nfs/dbraw/zinc/90/27/77/567902777.db2.gz XQHVQEHLQQJKBD-VAWYXSNFSA-N 0 0 298.338 3.609 40 30 CHEBRN O=C(N=C(C(F)(F)F)C(F)(F)F)OCc1ccccc1 ZINC000002548148 567905857 /nfs/dbraw/zinc/90/58/57/567905857.db2.gz BKXNRESBGIPTGF-UHFFFAOYSA-N 0 0 299.170 3.889 40 30 CHEBRN COc1ccc(C(=O)C=CNc2ccc(F)cc2F)cc1 ZINC000100661892 567913719 /nfs/dbraw/zinc/91/37/19/567913719.db2.gz YYRPLHYSAKUXHD-HJWRWDBZSA-N 0 0 289.281 3.782 40 30 CHEBRN C/C(=N\O)c1ccc(Oc2ccc(/C(C)=N/O)cc2)cc1 ZINC000104356648 567916700 /nfs/dbraw/zinc/91/67/00/567916700.db2.gz XVOIJUAHDHHAAA-JYFOCSDGSA-N 0 0 284.315 3.875 40 30 CHEBRN C=CCOc1cccc(NC(=S)NCCC(C)C)c1 ZINC000225380900 567929025 /nfs/dbraw/zinc/92/90/25/567929025.db2.gz SNIBVPNYIRVZAT-UHFFFAOYSA-N 0 0 278.421 3.584 40 30 CHEBRN CC(=O)Nc1ccc(/N=C/c2c[nH]c3ccccc23)cc1 ZINC000000047177 567929426 /nfs/dbraw/zinc/92/94/26/567929426.db2.gz KZCRWOSANDLTOT-VCHYOVAHSA-N 0 0 277.327 3.877 40 30 CHEBRN ON=C1CSc2sc(=S)sc2SC1 ZINC000004492040 567932566 /nfs/dbraw/zinc/93/25/66/567932566.db2.gz BLDUVAZGBWBJBX-UHFFFAOYSA-N 0 0 267.447 3.567 40 30 CHEBRN COc1ccc(/N=C\c2ccc(N3CCCC3)o2)cc1 ZINC000408853879 567933040 /nfs/dbraw/zinc/93/30/40/567933040.db2.gz YZEDJWWZUAEJLI-ATVHPVEESA-N 0 0 270.332 3.639 40 30 CHEBRN Cc1ccc(NC2=CC(=O)C[C@@H](c3ccccc3)C2)nc1 ZINC000409002473 567933877 /nfs/dbraw/zinc/93/38/77/567933877.db2.gz NRABXXQJFLLWLL-HNNXBMFYSA-N 0 0 278.355 3.833 40 30 CHEBRN Cc1ccc(/N=C/c2ccc(N3CCOCC3)cc2C)cc1 ZINC000409075033 567934014 /nfs/dbraw/zinc/93/40/14/567934014.db2.gz WYFBHPRVDKUBOM-XSFVSMFZSA-N 0 0 294.398 3.891 40 30 CHEBRN Cc1ccc(/N=C\c2ccc(N3CCOCC3)cc2)c(C)c1 ZINC000409089673 567934088 /nfs/dbraw/zinc/93/40/88/567934088.db2.gz OQODCGXYJJQUHY-ZHZULCJRSA-N 0 0 294.398 3.891 40 30 CHEBRN CCc1ccc(/N=C/c2ccc(N3CCOCC3)cc2)cc1 ZINC000409094383 567934172 /nfs/dbraw/zinc/93/41/72/567934172.db2.gz CXAOPQDDKPYTQY-HMMYKYKNSA-N 0 0 294.398 3.836 40 30 CHEBRN O/N=C/c1cc(C23CC4CC(CC(C4)C2)C3)ccc1O ZINC000409089444 567934184 /nfs/dbraw/zinc/93/41/84/567934184.db2.gz JERQXFQEBFUXBV-VCHYOVAHSA-N 0 0 271.360 3.668 40 30 CHEBRN CCn1c(C)cc(/C=N/c2cccc(OC)c2)c1C ZINC000409096803 567934206 /nfs/dbraw/zinc/93/42/06/567934206.db2.gz MCJXVXYYIRIZON-GZTJUZNOSA-N 0 0 256.349 3.884 40 30 CHEBRN COc1cc2c(cc1/C=N/c1ccccc1Cl)OCO2 ZINC000409107495 567934487 /nfs/dbraw/zinc/93/44/87/567934487.db2.gz WGWCPEYLBHERDL-CAOOACKPSA-N 0 0 289.718 3.828 40 30 CHEBRN CC(=O)c1ccc(NC=CC(=O)c2cccs2)cc1 ZINC000409342210 567934973 /nfs/dbraw/zinc/93/49/73/567934973.db2.gz ALQJFRSHZKPNHY-CMDGGOBGSA-N 0 0 271.341 3.759 40 30 CHEBRN 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N#Cc1ccccc1OCCCCOc1ccccc1C#N ZINC000001716014 570349467 /nfs/dbraw/zinc/34/94/67/570349467.db2.gz ZXBDRIKNFZWZPW-UHFFFAOYSA-N 0 0 292.338 3.668 40 30 CHEBRN N#Cc1c2c(sc1/N=C/c1ccc(O)cc1)CCCC2 ZINC000000275826 570378557 /nfs/dbraw/zinc/37/85/57/570378557.db2.gz GCSVJAUMTQBLEX-VCHYOVAHSA-N 0 0 282.368 3.955 40 30 CHEBRN N#Cc1c(N)c(C#N)c(-c2ccccc2)c2c1CCCC2 ZINC000000028074 570386290 /nfs/dbraw/zinc/38/62/90/570386290.db2.gz AYONILJEROJJFQ-UHFFFAOYSA-N 0 0 273.339 3.558 40 30 CHEBRN N#Cc1cc(N)ccc1Nc1cccc2c(O)cccc12 ZINC000408712620 1127761632 /nfs/dbraw/zinc/76/16/32/1127761632.db2.gz CCWWRNZTXADOSU-UHFFFAOYSA-N 0 0 275.311 3.743 40 30 CHEBRN COc1cccc(/C=N\c2ccccc2O)c1OC(C)C ZINC000409017863 1119858616 /nfs/dbraw/zinc/85/86/16/1119858616.db2.gz VZOJPTUYHKFEBP-WQRHYEAKSA-N 0 0 285.343 3.939 40 30 CHEBRN CCc1ccc(C(=O)n2cc(C#N)c3ccccc32)cc1 ZINC000226361424 1121241488 /nfs/dbraw/zinc/24/14/88/1121241488.db2.gz UXCGCMXDXLUEGY-UHFFFAOYSA-N 0 0 274.323 3.764 40 30 CHEBRN 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WAWMIOOVPPOPIH-UHFFFAOYSA-N 0 0 265.356 3.928 40 30 CHEBRN Cc1sc(C(=O)Nc2cccs2)c(C#N)c1C ZINC000000802014 567948069 /nfs/dbraw/zinc/94/80/69/567948069.db2.gz HLTYYLAHFVXVEK-UHFFFAOYSA-N 0 0 262.359 3.550 40 30 CHEBRN C=CCSc1ccccc1C(=O)N[C@H](C)C(C)C ZINC000225222399 567952654 /nfs/dbraw/zinc/95/26/54/567952654.db2.gz LMQMNNSPQAFAQO-GFCCVEGCSA-N 0 0 263.406 3.739 40 30 CHEBRN CCCOc1c(C#N)cc(Br)cc1OCC ZINC000225290575 567952927 /nfs/dbraw/zinc/95/29/27/567952927.db2.gz NIWAHSCHDCFZIR-UHFFFAOYSA-N 0 0 284.153 3.508 40 30 CHEBRN CC(C)Cc1c(N)cc(C#N)n1Cc1ccc(Cl)cc1 ZINC000225854337 567955109 /nfs/dbraw/zinc/95/51/09/567955109.db2.gz UTPIUPJLWVVSOB-UHFFFAOYSA-N 0 0 287.794 3.842 40 30 CHEBRN O=C1C[C@H]2c3[nH]c4ccccc4c3CCN2C2=C1CCCC2 ZINC000016974349 570225559 /nfs/dbraw/zinc/22/55/59/570225559.db2.gz BLVVEUZLBYQHQX-KRWDZBQOSA-N 0 0 292.382 3.868 40 30 CHEBRN Cc1ccccc1C(=O)N1C[C@]2(C)[C@H]3CC[C@]2(C)[C@]1(C#N)C3 ZINC000035982083 570233420 /nfs/dbraw/zinc/23/34/20/570233420.db2.gz VDGDKHICIYPODT-KLIQENQMSA-N 0 0 294.398 3.540 40 30 CHEBRN COCCCC/C(=N\O)c1ccc(C(F)(F)F)cc1 ZINC000100047457 570257563 /nfs/dbraw/zinc/25/75/63/570257563.db2.gz UDCRPPVSQRFBKJ-SFQUDFHCSA-N 0 0 275.270 3.700 40 30 in-vitro CHEBRN CCOc1ccc(/C=C2\C(=O)ON=C2C2CCCCC2)cc1 ZINC000012411673 570316622 /nfs/dbraw/zinc/31/66/22/570316622.db2.gz VJGAZISEMYBLMN-VBKFSLOCSA-N 0 0 299.370 3.962 40 30 CHEBRN C#C[C@@]1(O)CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C ZINC000003830791 570337755 /nfs/dbraw/zinc/33/77/55/570337755.db2.gz BFPYWIDHMRZLRN-JAZQRGJZSA-N 0 0 296.410 3.613 40 30 CHEBRN C#CCN(C)CC1=Cc2ccccc2Oc2ccccc21 ZINC000033943510 570347343 /nfs/dbraw/zinc/34/73/43/570347343.db2.gz QLMMOGWZCFQAPU-UHFFFAOYSA-N 0 0 275.351 3.898 40 30 investigational CHEBRN CCOC(=O)c1ccc(/N=C/c2cc(C)c(O)c(C)c2)cc1 ZINC000006595201 570381346 /nfs/dbraw/zinc/38/13/46/570381346.db2.gz QJPHPWWFJALLPE-YBFXNURJSA-N 0 0 297.354 3.936 40 30 CHEBRN Cc1ccc(-c2ccc(/C=N/O)o2)c(Br)c1 ZINC000049876431 570412839 /nfs/dbraw/zinc/41/28/39/570412839.db2.gz UMIRLYBZAWOWOU-VGOFMYFVSA-N 0 0 280.121 3.826 40 30 CHEBRN C=CCC(C)(C)C(=O)Nc1ccc(OC)c(Cl)c1 ZINC000225942103 1125483721 /nfs/dbraw/zinc/48/37/21/1125483721.db2.gz JZAAPXYZUQKZDG-UHFFFAOYSA-N 0 0 267.756 3.889 40 30 CHEBRN C[C@@H]1[C@H](C#N)CN1C(c1ccccc1)c1ccccc1 ZINC000196302442 1128179963 /nfs/dbraw/zinc/17/99/63/1128179963.db2.gz FWCNLDUDKXUUDF-RHSMWYFYSA-N 0 0 262.356 3.620 40 30 CHEBRN N#CC[C@H](Cc1nc2ccccc2s1)C(F)(F)F ZINC000256051360 1120430782 /nfs/dbraw/zinc/43/07/82/1120430782.db2.gz IWEIRUHQAPQXLU-MRVPVSSYSA-N 0 0 270.279 3.931 40 30 CHEBRN N#CCc1cccc(-c2ccccc2C(F)(F)F)n1 ZINC000306145228 1122992922 /nfs/dbraw/zinc/99/29/22/1122992922.db2.gz QUJYPWVLIMBDQR-UHFFFAOYSA-N 0 0 262.234 3.833 40 30 CHEBRN Fc1ccccc1C=NNc1cccc2cccnc21 ZINC000004751106 230369142 /nfs/dbraw/zinc/36/91/42/230369142.db2.gz QDCRLQCNBYCESE-YBFXNURJSA-N 0 0 265.291 3.820 40 30 CHEBRN FC(F)(F)C(Br)(C(F)(F)F)C(F)(F)F ZINC000095707947 185018081 /nfs/dbraw/zinc/01/80/81/185018081.db2.gz JJSXUJUWEOANEA-UHFFFAOYSA-N 0 0 298.930 3.807 40 30 CHEBRN Cc1ccc(/N=C\c2ccc3c(c2)OCO3)cc1C ZINC000095920282 185031388 /nfs/dbraw/zinc/03/13/88/185031388.db2.gz VDGKCGWQXUPNSS-MFOYZWKCSA-N 0 0 253.301 3.783 40 30 CHEBRN CC(C)C1=C/C(=N\c2ccc(N(C)C)cc2)C=CC1=O ZINC000104321222 185968286 /nfs/dbraw/zinc/96/82/86/185968286.db2.gz MDQYHFIOIJWLJL-JXAWBTAJSA-N 0 0 268.360 3.546 40 30 CHEBRN CCCCCCCCP(=O)(N1C[C@@H]1C)N1C[C@@H]1C ZINC000104385464 185988150 /nfs/dbraw/zinc/98/81/50/185988150.db2.gz JOJPJHSSWJIGMY-RSOWUBFDSA-N 0 0 272.373 3.948 40 30 CHEBRN COc1ccc(/C=N/c2cccc(C)c2)c(OC)c1 ZINC000000283392 169597053 /nfs/dbraw/zinc/59/70/53/169597053.db2.gz GHGFVFKHZBMKQQ-GZTJUZNOSA-N 0 0 255.317 3.763 40 30 CHEBRN C#CCOc1ccc(CNc2cccc(C)c2)cc1 ZINC000237694035 256784812 /nfs/dbraw/zinc/78/48/12/256784812.db2.gz QXZHEYDADROSAP-UHFFFAOYSA-N 0 0 251.329 3.619 40 30 CHEBRN CCOc1ccc(/C(C)=N/NCc2ccccc2OC)cc1 ZINC000020762373 256798963 /nfs/dbraw/zinc/79/89/63/256798963.db2.gz AHCIWINUSJDBHG-XSFVSMFZSA-N 0 0 298.386 3.608 40 30 CHEBRN COc1cc(/C=N/O)ccc1OCc1cccc(Cl)c1 ZINC000011951948 533482882 /nfs/dbraw/zinc/48/28/82/533482882.db2.gz SBJBDYZMARFSFE-RQZCQDPDSA-N 0 0 291.734 3.736 40 30 CHEBRN Cc1ccc(C)c(NC2=CC(=O)C(=O)c3ccccc32)c1 ZINC000001707096 169746426 /nfs/dbraw/zinc/74/64/26/169746426.db2.gz FUVTZKOAAFAENI-UHFFFAOYSA-N 0 0 277.323 3.522 40 30 CHEBRN NN=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000001724587 169750817 /nfs/dbraw/zinc/75/08/17/169750817.db2.gz KROCYBBSWNXDIQ-UHFFFAOYSA-N 0 0 265.143 3.705 40 30 CHEBRN COc1ccc2nc3cc(Cl)ccc3c(C#N)c2c1 ZINC000004366202 169962392 /nfs/dbraw/zinc/96/23/92/169962392.db2.gz SYBQUGRVQBMZDM-UHFFFAOYSA-N 0 0 268.703 3.922 40 30 CHEBRN C[C@@H]1C2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)C(=O)CC[C@H]3[C@@H]12 ZINC000004933929 170042116 /nfs/dbraw/zinc/04/21/16/170042116.db2.gz GYXFOOCGIVDNFH-BFYPKQJSSA-N 0 0 286.415 3.943 40 30 CHEBRN C[C@@H]1C2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)C(=O)CC[C@H]3[C@H]12 ZINC000004933932 170042117 /nfs/dbraw/zinc/04/21/17/170042117.db2.gz GYXFOOCGIVDNFH-YUVBWEOUSA-N 0 0 286.415 3.943 40 30 CHEBRN CCOP(=O)(OCC)O/N=C(\C)c1ccc(F)cc1 ZINC000004963891 170045857 /nfs/dbraw/zinc/04/58/57/170045857.db2.gz PEXHJFAYRHVMGN-GXDHUFHOSA-N 0 0 289.243 3.747 40 30 CHEBRN CC(=O)Nc1ccc(Cl)cc1/C(=N/O)c1ccccc1 ZINC000005378523 170091632 /nfs/dbraw/zinc/09/16/32/170091632.db2.gz JOHSOJVZULJSBT-OBGWFSINSA-N 0 0 288.734 3.525 40 30 CHEBRN CCOP(=O)(OCC)O/N=C(/CC)c1ccccc1 ZINC000005459291 170101235 /nfs/dbraw/zinc/10/12/35/170101235.db2.gz GNLAVBALDNPIRW-YPKPFQOOSA-N 0 0 285.280 3.998 40 30 CHEBRN Cc1cc(Cl)cc(/C(Cc2ccccc2)=N/O)c1O ZINC000005540133 170110773 /nfs/dbraw/zinc/11/07/73/170110773.db2.gz NILGLOXPFXBLQI-SAPNQHFASA-N 0 0 275.735 3.775 40 30 CHEBRN C#CC1(NC(=S)Nc2ccc(C)cc2)CCCCC1 ZINC000005553162 170112501 /nfs/dbraw/zinc/11/25/01/170112501.db2.gz NKNKDDLJCQZOLF-UHFFFAOYSA-N 0 0 272.417 3.618 40 30 CHEBRN Cc1cccc2c(C)cc(=NN=Cc3ccccn3)[nH]c12 ZINC000005706404 170131364 /nfs/dbraw/zinc/13/13/64/170131364.db2.gz SPJQIURWEADKDK-YBFXNURJSA-N 0 0 276.343 3.693 40 30 CHEBRN N#Cc1c2c(sc1NC=NCc1ccccc1)CCCC2 ZINC000005773294 170139088 /nfs/dbraw/zinc/13/90/88/170139088.db2.gz RQZAGTNGXXTHKP-UHFFFAOYSA-N 0 0 295.411 3.948 40 30 CHEBRN COc1ccc2c(c1)C(=O)C[C@H]1[C@@]2(C)CCC[C@]1(C)C#N ZINC000006823852 170246981 /nfs/dbraw/zinc/24/69/81/170246981.db2.gz OGYLAELZNRMFJC-KURKYZTESA-N 0 0 283.371 3.869 40 30 CHEBRN Cc1ccc(CN=Nc2ccc(C(F)(F)F)cn2)s1 ZINC000007008915 170261831 /nfs/dbraw/zinc/26/18/31/170261831.db2.gz YQTBZQOZKLECJT-REZTVBANSA-N 0 0 285.294 3.916 40 30 CHEBRN CCC(N=Nc1nncc2ccccc21)c1ccc(F)cc1 ZINC000007985451 170312103 /nfs/dbraw/zinc/31/21/03/170312103.db2.gz KKUPAQXIWRJBGX-CAPFRKAQSA-N 0 0 294.333 3.995 40 30 CHEBRN Cc1ccccc1C(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000008322501 170330984 /nfs/dbraw/zinc/33/09/84/170330984.db2.gz IUEXWGXSQOIHEP-MDZDMXLPSA-N 0 0 267.284 3.799 40 30 CHEBRN CCOC(=O)/C(=C\c1ccc(F)cc1)C(=O)c1ccccc1 ZINC000008653237 170344045 /nfs/dbraw/zinc/34/40/45/170344045.db2.gz HDZBCWFTFWWBRB-VBKFSLOCSA-N 0 0 298.313 3.655 40 30 CHEBRN C/C(=N\OC(=O)/C=C/c1ccccc1)c1ccc(F)cc1 ZINC000015930738 170682049 /nfs/dbraw/zinc/68/20/49/170682049.db2.gz WIAUVMXWAVZQCD-CLHQEALVSA-N 0 0 283.302 3.806 40 30 CHEBRN Cc1ccc(Cl)cc1-n1nc(-c2ccco2)c(C#N)c1N ZINC000039955595 174178343 /nfs/dbraw/zinc/17/83/43/174178343.db2.gz WEBASPTYFGRYSX-UHFFFAOYSA-N 0 0 298.733 3.548 40 30 CHEBRN C=CCOc1cc(OC(F)(F)F)ccc1Br ZINC000042750116 174866819 /nfs/dbraw/zinc/86/68/19/174866819.db2.gz CGEIKOBUYRGXOE-UHFFFAOYSA-N 0 0 297.070 3.913 40 30 CHEBRN CC1(C)OC12[C@@H]1CC[C@H]2c2c1c(F)c(F)c(F)c2F ZINC000045071216 175301475 /nfs/dbraw/zinc/30/14/75/175301475.db2.gz ZRGAVQMLSDVSLV-GDCRSALOSA-N 0 0 272.241 3.765 40 30 CHEBRN CC(C)(C=O)c1cccc(OCc2ccccc2)c1 ZINC000077273055 177247990 /nfs/dbraw/zinc/24/79/90/177247990.db2.gz JZLCKKPJQXZUDI-UHFFFAOYSA-N 0 0 254.329 3.742 40 30 in-vitro CHEBRN CN(C)c1ccc(C=CC(=O)Cc2ccccc2)cc1 ZINC000005121184 260016965 /nfs/dbraw/zinc/01/69/65/260016965.db2.gz RXLZFBYRJAVAHZ-RAXLEYEMSA-N 0 0 265.356 3.578 40 30 CHEBRN O=C(c1ccccc1OC(F)(F)C(F)F)C(F)(F)F ZINC000095634677 260555915 /nfs/dbraw/zinc/55/59/15/260555915.db2.gz CHVZXUQPPHSFAX-UHFFFAOYSA-N 0 0 290.134 3.668 40 30 CHEBRN Cn1cccc1/C=N/c1ccc(Br)cc1 ZINC000409101451 261136556 /nfs/dbraw/zinc/13/65/56/261136556.db2.gz UBBZCXWQRWTKOK-NTEUORMPSA-N 0 0 263.138 3.538 40 30 CHEBRN COc1ccccc1/N=C/c1ccc(N2CCCC2)o1 ZINC000059138161 262386672 /nfs/dbraw/zinc/38/66/72/262386672.db2.gz ANMHZMLQACSAOH-SFQUDFHCSA-N 0 0 270.332 3.639 40 30 CHEBRN Fc1cccc(/N=C/c2ccc(N3CCCC3)o2)c1 ZINC000059138493 262386894 /nfs/dbraw/zinc/38/68/94/262386894.db2.gz HFQHTKXJZAMYAI-GZTJUZNOSA-N 0 0 258.296 3.770 40 30 CHEBRN C=CCc1cc(C=NNc2ccccc2)cc(OCC)c1O ZINC000059250025 262387515 /nfs/dbraw/zinc/38/75/15/262387515.db2.gz LCQGEVGPAHTAKU-CPNJWEJPSA-N 0 0 296.370 3.965 40 30 CHEBRN CCCOc1ccccc1C=NNc1ccccc1 ZINC000059503012 262390160 /nfs/dbraw/zinc/39/01/60/262390160.db2.gz OCYACNGZBUIBDD-GHRIWEEISA-N 0 0 254.333 3.921 40 30 CHEBRN COc1cccc2cc(C(=O)Nc3ccc(C#N)cc3)oc21 ZINC000075484056 326922221 /nfs/dbraw/zinc/92/22/21/326922221.db2.gz SSRYCYWOEZNJBN-UHFFFAOYSA-N 0 0 292.294 3.565 40 30 CHEBRN C=CCNC(=O)c1c(-c2ccccc2)cc2ccccn21 ZINC000002708120 517335972 /nfs/dbraw/zinc/33/59/72/517335972.db2.gz ZUYZYYGHSVGFGZ-UHFFFAOYSA-N 0 0 276.339 3.522 40 30 CHEBRN CCCC[C@@H](CC)CN=Nc1ccc([N+](=O)[O-])cn1 ZINC000005139045 521123385 /nfs/dbraw/zinc/12/33/85/521123385.db2.gz WNRPDSCCUJCKQP-BTAWCLGRSA-N 0 0 264.329 3.604 40 30 CHEBRN CC(N=Nc1ccccc1)=C(C)NNc1ccccc1 ZINC000101481692 526387043 /nfs/dbraw/zinc/38/70/43/526387043.db2.gz NZSWAHHZVCLNEC-JTFWXBGUSA-N 0 0 266.348 3.962 40 30 CHEBRN C=CCOc1cccc(C=NNc2ccccc2)c1 ZINC000408586404 526896726 /nfs/dbraw/zinc/89/67/26/526896726.db2.gz BREYMJHHGJJHQM-GHRIWEEISA-N 0 0 252.317 3.697 40 30 CHEBRN C=CCc1cc(C(=O)NCC2=CCCCC2)ccc1OC ZINC000224125669 527232540 /nfs/dbraw/zinc/23/25/40/527232540.db2.gz KCSOPGCWJVZVHE-UHFFFAOYSA-N 0 0 285.387 3.654 40 30 CHEBRN C=CCOc1c(CCC)cc(C(=O)N(C)C)cc1CCC ZINC000001670321 566943828 /nfs/dbraw/zinc/94/38/28/566943828.db2.gz CIPCFGSQAPALOR-UHFFFAOYSA-N 0 0 289.419 3.858 40 30 CHEBRN C=C(Br)C(F)(F)C(F)(F)Br ZINC000002555169 567002313 /nfs/dbraw/zinc/00/23/13/567002313.db2.gz DEHBOFCBOXQOBD-UHFFFAOYSA-N 0 0 285.860 3.518 40 30 CHEBRN C#CCOC(=O)/C=C/c1ccc(-c2cccc(Cl)c2)o1 ZINC000226256183 567038940 /nfs/dbraw/zinc/03/89/40/567038940.db2.gz YVEAGVKXGMSNTG-VQHVLOKHSA-N 0 0 286.714 3.790 40 30 CHEBRN CC(=O)Nc1ccccc1SCc1ccccc1C#N ZINC000006296203 567076127 /nfs/dbraw/zinc/07/61/27/567076127.db2.gz PLEFBZVTFDJLBP-UHFFFAOYSA-N 0 0 282.368 3.809 40 30 CHEBRN CC/C(=N\NCc1ccc(Cl)cc1)c1ccco1 ZINC000010119165 567081735 /nfs/dbraw/zinc/08/17/35/567081735.db2.gz YUYCSSHJLDOLHX-GHRIWEEISA-N 0 0 262.740 3.837 40 30 CHEBRN Clc1ccc(CN/N=C/c2cccs2)cc1 ZINC000010118903 567082241 /nfs/dbraw/zinc/08/22/41/567082241.db2.gz GJKZKOGBFSDNKH-OQLLNIDSSA-N 0 0 250.754 3.525 40 30 CHEBRN Cc1ccc(C(=O)Oc2c(C)cc(C#N)cc2C)cc1 ZINC000256053676 567113492 /nfs/dbraw/zinc/11/34/92/567113492.db2.gz SJFLZDSWKDIYMB-UHFFFAOYSA-N 0 0 265.312 3.703 40 30 CHEBRN CC[C@@H](C)n1c(C#N)cc(N)c1Oc1ccc(F)cc1 ZINC000225882728 567147792 /nfs/dbraw/zinc/14/77/92/567147792.db2.gz BHYMTBQUFNMDCK-SNVBAGLBSA-N 0 0 273.311 3.844 40 30 CHEBRN CC(C)Oc1ccc(NC(=O)C2(C)CCCC2)c(C#N)c1 ZINC000225788193 567148501 /nfs/dbraw/zinc/14/85/01/567148501.db2.gz DTLYBNLSENELBJ-UHFFFAOYSA-N 0 0 286.375 3.864 40 30 CHEBRN S=C1N=NC(C2CCCCC2)N1N=Cc1cccs1 ZINC000001244289 567836322 /nfs/dbraw/zinc/83/63/22/567836322.db2.gz NRQAYODBARNDDA-ZROIWOOFSA-N 0 0 292.433 3.558 40 30 CHEBRN CCCCCCCCC(=O)C(=O)c1ccc(O)c(C)c1[O-] ZINC000001563300 567837932 /nfs/dbraw/zinc/83/79/32/567837932.db2.gz QPLSRDRSRNSAOY-UHFFFAOYSA-N 0 0 292.375 3.909 40 30 CHEBRN CCCCCCCC[C@@]1(C(=O)OCC)OC1(C)C ZINC000001577335 567838240 /nfs/dbraw/zinc/83/82/40/567838240.db2.gz BCHHBRIVSKKNSM-HNNXBMFYSA-N 0 0 256.386 3.848 40 30 CHEBRN CCCCCCCCCCCc1ccn(CO)n1 ZINC000001670191 567840624 /nfs/dbraw/zinc/84/06/24/567840624.db2.gz AWIZYFYYZPHKII-UHFFFAOYSA-N 0 0 252.402 3.906 40 30 CHEBRN CC(C)Oc1ccc(/C=N/OCc2ccccc2C#N)cc1 ZINC000408595013 567855089 /nfs/dbraw/zinc/85/50/89/567855089.db2.gz VIJKTILDBQVJRD-UDWIEESQSA-N 0 0 294.354 3.896 40 30 CHEBRN CCc1ccc(N/N=C2/Sc3ccccc3C2=O)cc1 ZINC000408720358 567860662 /nfs/dbraw/zinc/86/06/62/567860662.db2.gz LRHLUUFSQCOUQN-FBMGVBCBSA-N 0 0 282.368 3.963 40 30 CHEBRN CCC(=CC(=O)c1ccncc1)Nc1cccc(OC)c1 ZINC000408751322 567860836 /nfs/dbraw/zinc/86/08/36/567860836.db2.gz DSKKFDCKFDIYLZ-OWBHPGMISA-N 0 0 282.343 3.679 40 30 CHEBRN N#CC1(NC(=O)c2c(Cl)cccc2Cl)CCCC1 ZINC000012357195 567862503 /nfs/dbraw/zinc/86/25/03/567862503.db2.gz JPTINSGANUDGGF-UHFFFAOYSA-N 0 0 283.158 3.560 40 30 CHEBRN CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2=CNc1ccc(O)cc1 ZINC000013403932 567865909 /nfs/dbraw/zinc/86/59/09/567865909.db2.gz FRYPDLCTHZRSFU-AMHCJQIMSA-N 0 0 271.360 3.713 40 30 CHEBRN COc1ccccc1/C=C(\C(C)=O)C(=O)c1ccccc1 ZINC000016957435 567874188 /nfs/dbraw/zinc/87/41/88/567874188.db2.gz YKDWHXYUNYVUNE-FOWTUZBSSA-N 0 0 280.323 3.551 40 30 CHEBRN Nc1ccc(Cl)cc1/N=C/c1ccccc1[N+](=O)[O-] ZINC000016930459 567874202 /nfs/dbraw/zinc/87/42/02/567874202.db2.gz ROFBIXBQOXWYIU-LZYBPNLTSA-N 0 0 275.695 3.581 40 30 CHEBRN O=C1C(Cl)=CC(=NSc2ccccc2)C=C1Cl ZINC000026787356 567883135 /nfs/dbraw/zinc/88/31/35/567883135.db2.gz QWUAHQFGGCLZGJ-UHFFFAOYSA-N 0 0 284.167 3.963 40 30 CHEBRN CC(CC(=O)c1ccc(C)cc1)=Nc1ncccc1C ZINC000032100415 567885652 /nfs/dbraw/zinc/88/56/52/567885652.db2.gz HLFORCRAQXCSNI-SDNWHVSQSA-N 0 0 266.344 3.897 40 30 CHEBRN COc1ccc(C(=O)/C=C\c2cccc(OC)c2)cc1 ZINC000033410631 567886720 /nfs/dbraw/zinc/88/67/20/567886720.db2.gz AQAKRWFRWHZVCZ-WDZFZDKYSA-N 0 0 268.312 3.600 40 30 CHEBRN C=CCOC(=O)c1ccc2nc(-c3cccnc3)sc2c1 ZINC000073635218 567893097 /nfs/dbraw/zinc/89/30/97/567893097.db2.gz WODIZPCOUVQPFH-UHFFFAOYSA-N 0 0 296.351 3.701 40 30 CHEBRN C=CCOC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2C)o1 ZINC000073640156 567893172 /nfs/dbraw/zinc/89/31/72/567893172.db2.gz CFZJQMSPOMXPGG-UHFFFAOYSA-N 0 0 287.271 3.506 40 30 CHEBRN CC(C)c1nc(Cl)nc(-c2ccccc2)c1C#N ZINC000257197716 567907540 /nfs/dbraw/zinc/90/75/40/567907540.db2.gz GWHGJRCLHRRVFL-UHFFFAOYSA-N 0 0 257.724 3.792 40 30 CHEBRN C[C@]12CC=C3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2O ZINC000090650291 567907975 /nfs/dbraw/zinc/90/79/75/567907975.db2.gz IUFOPOQNYKRRML-PTIUUAQKSA-N 0 0 286.415 3.799 40 30 CHEBRN N#Cc1ccc(N2CCC(Cc3ccccc3)CC2)c(N)c1 ZINC000098148693 567909191 /nfs/dbraw/zinc/90/91/91/567909191.db2.gz PPWHDDWPXGCAPQ-UHFFFAOYSA-N 0 0 291.398 3.600 40 30 CHEBRN F/C(=C(\F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000100405050 567913197 /nfs/dbraw/zinc/91/31/97/567913197.db2.gz VVMQLAKDFBLCHB-UPHRSURJSA-N 0 0 250.035 3.897 40 30 CHEBRN CCCCCCCOC(=O)C(=O)Nc1ccc(Cl)cc1 ZINC000100959747 567914279 /nfs/dbraw/zinc/91/42/79/567914279.db2.gz SZWJOTQXQLXYDM-UHFFFAOYSA-N 0 0 297.782 3.792 40 30 CHEBRN Oc1ccc(Cl)cc1/C=N\c1ccc2c(c1)OCO2 ZINC000102047645 567915020 /nfs/dbraw/zinc/91/50/20/567915020.db2.gz JQWZFDDINFEXQF-APSNUPSMSA-N 0 0 275.691 3.525 40 30 CHEBRN Nc1ccc(Cl)cc1/N=C\c1ccccc1[N+](=O)[O-] ZINC000104115656 567916073 /nfs/dbraw/zinc/91/60/73/567916073.db2.gz ROFBIXBQOXWYIU-PXNMLYILSA-N 0 0 275.695 3.581 40 30 CHEBRN C(=N\c1ccccn1)\c1ccc(/C=N\c2ccccn2)cc1 ZINC000104183863 567916162 /nfs/dbraw/zinc/91/61/62/567916162.db2.gz GEESYBLNAPUAMQ-JZTLMNBPSA-N 0 0 286.338 3.978 40 30 CHEBRN Cc1ccc(Cn2nc(C3CCCCC3)c(C#N)c2N)cc1 ZINC000225845768 567927022 /nfs/dbraw/zinc/92/70/22/567927022.db2.gz BFFNGZGDFDLJLB-UHFFFAOYSA-N 0 0 294.402 3.741 40 30 CHEBRN O=C(c1cc(F)cc(C(F)(F)F)c1)C(F)(F)F ZINC000100794594 567928945 /nfs/dbraw/zinc/92/89/45/567928945.db2.gz POLZHKHIZJRJPA-UHFFFAOYSA-N 0 0 260.108 3.590 40 30 CHEBRN CC(C)c1ccc(NC(=O)[C@H](C#N)Cc2ccncc2)cc1 ZINC000000419773 567929834 /nfs/dbraw/zinc/92/98/34/567929834.db2.gz HTSPRMZKKMTRQI-INIZCTEOSA-N 0 0 293.370 3.526 40 30 CHEBRN O[C@@H]1[C@H]2CCC[C@@H]1[C@@]13CCCC[C@@]1(O3)[C@H]2c1ccccc1 ZINC000004026209 567932369 /nfs/dbraw/zinc/93/23/69/567932369.db2.gz DNEOQBWZOLXNQO-NQSUBMFWSA-N 0 0 284.399 3.643 40 30 CHEBRN O=[N+]([O-])c1ccccc1N=NCN=Nc1ccccc1 ZINC000004611115 567932794 /nfs/dbraw/zinc/93/27/94/567932794.db2.gz CUFUNUVYOPRMIZ-YITIUYSNSA-N 0 0 269.264 3.734 40 30 CHEBRN Cc1ccc(/C=N/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1C ZINC000004610356 567932933 /nfs/dbraw/zinc/93/29/33/567932933.db2.gz LGGXZOFRBOBINX-CAOOACKPSA-N 0 0 298.298 3.691 40 30 CHEBRN COC(=O)c1ccc(/N=C/c2ccc(Cl)s2)cc1 ZINC000408964127 567933588 /nfs/dbraw/zinc/93/35/88/567933588.db2.gz BUQSUUWVNZPKIK-OVCLIPMQSA-N 0 0 279.748 3.939 40 30 CHEBRN Cc1ccccc1/N=C\c1ccc(N2CCOCC2)cc1C ZINC000409097064 567934060 /nfs/dbraw/zinc/93/40/60/567934060.db2.gz FRGAQFIAVIRAAJ-ZHZULCJRSA-N 0 0 294.398 3.891 40 30 CHEBRN COc1cc2c(cc1/C=N\c1ccc(F)c(C)c1)OCO2 ZINC000409107863 567934358 /nfs/dbraw/zinc/93/43/58/567934358.db2.gz XFELZECJVRQWRY-LSCVHKIXSA-N 0 0 287.290 3.622 40 30 CHEBRN Cn1cc(/C=N/NCc2ccccc2Cl)c2ccccc21 ZINC000008811532 567938809 /nfs/dbraw/zinc/93/88/09/567938809.db2.gz ADQNBGWDDRDODB-RGVLZGJSSA-N 0 0 297.789 3.955 40 30 CHEBRN Cc1ccc(C)c(C2=CC(=NNc3ccccc3)C(=O)O2)c1 ZINC000015219684 567943786 /nfs/dbraw/zinc/94/37/86/567943786.db2.gz KNOPGHMSDUUYBC-SILNSSARSA-N 0 0 292.338 3.669 40 30 CHEBRN Cc1ccc2c(c1)C(=NNc1ccc(C(C)C)cc1)C(=O)N2 ZINC000223723548 567950199 /nfs/dbraw/zinc/95/01/99/567950199.db2.gz XLDDCRBKEMBDFY-UHFFFAOYSA-N 0 0 293.370 3.887 40 30 CHEBRN N#CCc1ccc(NC(=S)NC2(C3CC3)CCCC2)cc1 ZINC000225853269 567955003 /nfs/dbraw/zinc/95/50/03/567955003.db2.gz XGRXFSCVYCJGBB-UHFFFAOYSA-N 0 0 299.443 3.762 40 30 CHEBRN COc1cc(C=NNc2ccccc2)cc(Cl)c1O ZINC000058625264 567956277 /nfs/dbraw/zinc/95/62/77/567956277.db2.gz DBCKGPJVHXJVIV-CXUHLZMHSA-N 0 0 276.723 3.500 40 30 CHEBRN CCn1c2ccccc2nc1NN=C(C)c1ccccc1 ZINC000408692111 570217264 /nfs/dbraw/zinc/21/72/64/570217264.db2.gz DQVINISZEIAMGD-UYRXBGFRSA-N 0 0 278.359 3.892 40 30 CHEBRN C=CCc1cc(C(=O)Nc2ccccc2)ccc1OC ZINC000408705507 570218265 /nfs/dbraw/zinc/21/82/65/570218265.db2.gz HHEXDZZSOSOJNI-UHFFFAOYSA-N 0 0 267.328 3.676 40 30 CHEBRN CCCCCCCCCCNC(=O)C(=O)NCCCCC ZINC000408708227 570218291 /nfs/dbraw/zinc/21/82/91/570218291.db2.gz WBIGXNTUIPGCNP-UHFFFAOYSA-N 0 0 298.471 3.550 40 30 CHEBRN O=C(/C=C/c1ccccc1)C(=O)/C=C/c1ccccc1 ZINC000016991034 570225910 /nfs/dbraw/zinc/22/59/10/570225910.db2.gz XCFBXZJFMURWRR-PHEQNACWSA-N 0 0 262.308 3.551 40 30 CHEBRN C=CCOC(=O)c1ccc2c(c1)-c1ccccc1C2 ZINC000216773112 570346207 /nfs/dbraw/zinc/34/62/07/570346207.db2.gz INRGGPQODYKQMA-UHFFFAOYSA-N 0 0 250.297 3.601 40 30 CHEBRN C[C@@H](O)c1cccc(NC=C2CCCCCC2=O)c1 ZINC000006043843 570381388 /nfs/dbraw/zinc/38/13/88/570381388.db2.gz WJJIZEJGXZJAPX-SLQMCABGSA-N 0 0 259.349 3.569 40 30 CHEBRN CCOc1cccc(NC=CC(=O)c2ccccc2)c1 ZINC000006223537 570381578 /nfs/dbraw/zinc/38/15/78/570381578.db2.gz GRWKWWJMMKZBKX-VAWYXSNFSA-N 0 0 267.328 3.894 40 30 CHEBRN N#CC1(Nc2ccc(Br)cc2)CCCC1 ZINC000001675862 570383815 /nfs/dbraw/zinc/38/38/15/570383815.db2.gz WGSHEWFMWCELQT-UHFFFAOYSA-N 0 0 265.154 3.697 40 30 CHEBRN CCCCn1c(C#N)cc(N)c1Oc1ccccc1 ZINC000225878561 1125483265 /nfs/dbraw/zinc/48/32/65/1125483265.db2.gz SKJALZJLURKNSR-UHFFFAOYSA-N 0 0 255.321 3.534 40 30 CHEBRN N#Cc1cc(Cl)cc(Br)c1Cl ZINC000036532910 1126741036 /nfs/dbraw/zinc/74/10/36/1126741036.db2.gz PWTKUSJMSXLWML-UHFFFAOYSA-N 0 0 250.910 3.628 40 30 CHEBRN C=CCOc1ccc(NC(=O)C2(C)CCCCC2)cn1 ZINC000225945880 1119367339 /nfs/dbraw/zinc/36/73/39/1119367339.db2.gz HZOQTDFOKQXXOY-UHFFFAOYSA-N 0 0 274.364 3.555 40 30 CHEBRN Oc1ccccc1/N=C\c1ccc(N2CCCC2)cc1 ZINC000101749935 1119965778 /nfs/dbraw/zinc/96/57/78/1119965778.db2.gz XVXUUDORRGUCQI-AQTBWJFISA-N 0 0 266.344 3.743 40 30 CHEBRN CCc1ccc(C(=O)Oc2c(C)cc(C#N)cc2C)cc1 ZINC000256052126 1120431366 /nfs/dbraw/zinc/43/13/66/1120431366.db2.gz LZVAZXLOAGQBJZ-UHFFFAOYSA-N 0 0 279.339 3.957 40 30 CHEBRN CC(C)(C)OC(=O)n1ccc2cccc(C3(C#N)CC3)c21 ZINC000575629266 1125258315 /nfs/dbraw/zinc/25/83/15/1125258315.db2.gz OCBOPDJCMDEXSV-UHFFFAOYSA-N 0 0 282.343 3.980 40 30 CHEBRN CC1(C)CC(=O)C(CCC(=O)C=Cc2ccccc2)C(=O)C1 ZINC000102920178 1125429223 /nfs/dbraw/zinc/42/92/23/1125429223.db2.gz IPJMVZXOKIXITO-CMDGGOBGSA-N 0 0 298.382 3.624 40 30 CHEBRN CCOc1ccccc1/C=N/OCc1ccccc1C#N ZINC000012619534 230370927 /nfs/dbraw/zinc/37/09/27/230370927.db2.gz CYYVJDNLTNPCID-XDHOZWIPSA-N 0 0 280.327 3.508 40 30 CHEBRN N#Cc1ccccc1CO/N=C/c1c(F)cccc1Cl ZINC000408591223 230407156 /nfs/dbraw/zinc/40/71/56/230407156.db2.gz JCAQBPAQRRBATH-DJKKODMXSA-N 0 0 288.709 3.901 40 30 CHEBRN CCn1c(C)cc(/C=N/c2ccccc2OC)c1C ZINC000409066360 230411811 /nfs/dbraw/zinc/41/18/11/230411811.db2.gz MTSBZBAQEHBUDU-GZTJUZNOSA-N 0 0 256.349 3.884 40 30 CHEBRN O/N=C/c1cccc(OCc2ccccc2Cl)c1 ZINC000103843711 230393365 /nfs/dbraw/zinc/39/33/65/230393365.db2.gz BSSRYGWMEGVCFK-CXUHLZMHSA-N 0 0 261.708 3.727 40 30 CHEBRN CC(=O)C(Cl)=NNc1ccc(Cl)c(Cl)c1 ZINC000104498155 186007477 /nfs/dbraw/zinc/00/74/77/186007477.db2.gz ONWZVQXPRTZVBH-NTEUORMPSA-N 0 0 265.527 3.547 40 30 CHEBRN CCCc1c(N)cc(C#N)n1Cc1ccccc1Cl ZINC000225854100 189766038 /nfs/dbraw/zinc/76/60/38/189766038.db2.gz RTRFMLFZHFJWQJ-UHFFFAOYSA-N 0 0 273.767 3.596 40 30 CHEBRN O/N=C\c1ccc(OCc2ccc(F)cc2Cl)cc1 ZINC000216807041 130758021 /nfs/dbraw/zinc/75/80/21/130758021.db2.gz SDFXUIIPIRCCJY-IUXPMGMMSA-N 0 0 279.698 3.866 40 30 CHEBRN Cc1cc2nc(CC#N)n(Cc3ccccc3)c2cc1C ZINC000225293906 130808546 /nfs/dbraw/zinc/80/85/46/130808546.db2.gz IMBYAIFLCHHSBT-UHFFFAOYSA-N 0 0 275.355 3.768 40 30 CHEBRN C=CCOc1cccc(NC(=S)N[C@@H](C)CCC)c1 ZINC000225383711 130810225 /nfs/dbraw/zinc/81/02/25/130810225.db2.gz ROCNPIRZAREINX-LBPRGKRZSA-N 0 0 278.421 3.726 40 30 CHEBRN C#C[C@]1(C)CC[C@@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]21O ZINC000226823245 130832493 /nfs/dbraw/zinc/83/24/93/130832493.db2.gz VKHFGXZPLZDTIU-CENDIDJXSA-N 0 0 296.410 3.613 40 30 CHEBRN COc1cccc(/C=N/c2ccc(Cl)cc2OC)c1O ZINC000004359654 169961978 /nfs/dbraw/zinc/96/19/78/169961978.db2.gz OJLWTMLFORKPTQ-RQZCQDPDSA-N 0 0 291.734 3.813 40 30 CHEBRN COc1cc(CC=C(C)N=Nc2ccccc2)ccc1O ZINC000004804301 170019798 /nfs/dbraw/zinc/01/97/98/170019798.db2.gz CARBZLPSZKHGRZ-VKVYRYDHSA-N 0 0 282.343 3.902 40 30 CHEBRN Cc1cc(NN=Cc2ccccc2O)c2ccccc2n1 ZINC000005006925 170054103 /nfs/dbraw/zinc/05/41/03/170054103.db2.gz SEPMVHIOIBJXRJ-WOJGMQOQSA-N 0 0 277.327 3.695 40 30 CHEBRN COc1ccc(C(=O)/C=C/c2ccc(C)s2)cc1OC ZINC000005129359 170069261 /nfs/dbraw/zinc/06/92/61/170069261.db2.gz ABPLZUREMXKHJG-BQYQJAHWSA-N 0 0 288.368 3.970 40 30 CHEBRN Oc1ccc(C=NNc2ccccc2C(F)(F)F)cc1 ZINC000005163448 170072555 /nfs/dbraw/zinc/07/25/55/170072555.db2.gz VJUMNGBLNAZQGB-GIJQJNRQSA-N 0 0 280.249 3.857 40 30 CHEBRN CC(=NNc1nc2ccccc2[nH]1)c1ccc(F)cc1 ZINC000005381361 170092061 /nfs/dbraw/zinc/09/20/61/170092061.db2.gz SWRGHMCZWNHVKA-GRSHGNNSSA-N 0 0 268.295 3.538 40 30 CHEBRN Cc1cc(NN=Cc2ccccc2)nc2ccccc12 ZINC000005394274 170094218 /nfs/dbraw/zinc/09/42/18/170094218.db2.gz GXSYOYXKDGOZPX-LDADJPATSA-N 0 0 261.328 3.989 40 30 CHEBRN CC(=CCc1ccc(O)cc1)N=Nc1ccccc1 ZINC000005480199 170103644 /nfs/dbraw/zinc/10/36/44/170103644.db2.gz ULOARKXXWIYQHW-UBFQYUKBSA-N 0 0 252.317 3.893 40 30 CHEBRN C=CCn1c(C)cs/c1=N\c1ccc(Cl)cc1 ZINC000005519023 170107670 /nfs/dbraw/zinc/10/76/70/170107670.db2.gz ZREVMYISDDSOKX-SQFISAMPSA-N 0 0 264.781 3.930 40 30 CHEBRN Cc1ccc(NC(=O)Nc2cccc(C#N)c2)cc1 ZINC000006426817 170200354 /nfs/dbraw/zinc/20/03/54/170200354.db2.gz KLEHKYUYNOENCP-UHFFFAOYSA-N 0 0 251.289 3.511 40 30 CHEBRN COC(=O)c1ccccc1NC=CC(=O)c1ccc(C)cc1 ZINC000006627201 170219842 /nfs/dbraw/zinc/21/98/42/170219842.db2.gz SPHQBBYVYZLQQP-QXMHVHEDSA-N 0 0 295.338 3.590 40 30 CHEBRN CC(=[NH+][N-]c1nc2ccccc2s1)c1ccc(N)cc1 ZINC000007063184 170265658 /nfs/dbraw/zinc/26/56/58/170265658.db2.gz BUKSQKAHRFVICV-VCHYOVAHSA-N 0 0 282.372 3.715 40 30 CHEBRN N#CCc1ccc(NC(=O)c2ccc3c(c2)CCCC3)cc1 ZINC000008126203 170320146 /nfs/dbraw/zinc/32/01/46/170320146.db2.gz WNZTVVNYMZPRCB-UHFFFAOYSA-N 0 0 290.366 3.884 40 30 CHEBRN COc1ccc(/N=C/c2c[nH]c3ccccc23)c([N+](=O)[O-])c1 ZINC000008207741 170324506 /nfs/dbraw/zinc/32/45/06/170324506.db2.gz NEFSTQISYYRSFR-VCHYOVAHSA-N 0 0 295.298 3.835 40 30 CHEBRN C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)NC1CCCCC1)C2 ZINC000008236532 170326269 /nfs/dbraw/zinc/32/62/69/170326269.db2.gz WJBNVWWBQVGXEV-CXAGYDPISA-N 0 0 261.409 3.818 40 30 CHEBRN C#CCOc1ccccc1CNc1ccc(C)cc1 ZINC000008412060 170335108 /nfs/dbraw/zinc/33/51/08/170335108.db2.gz WQFVTKZEJQZKBP-UHFFFAOYSA-N 0 0 251.329 3.619 40 30 CHEBRN COc1cc(CC=C(C)N=Nc2ccccc2)ccc1O ZINC000008616467 170343060 /nfs/dbraw/zinc/34/30/60/170343060.db2.gz CARBZLPSZKHGRZ-NTBSXZHJSA-N 0 0 282.343 3.902 40 30 CHEBRN CC(=NNc1ccc2ccccc2n1)c1ccccc1O ZINC000013099138 170531461 /nfs/dbraw/zinc/53/14/61/170531461.db2.gz IZHPDVLGPQNUBP-XDHOZWIPSA-N 0 0 277.327 3.777 40 30 in-vitro CHEBRN C=CCN(C(=O)NCCCCCC)c1ccccc1 ZINC000016637941 170706626 /nfs/dbraw/zinc/70/66/26/170706626.db2.gz YBQFEJJFKDNLKM-UHFFFAOYSA-N 0 0 260.381 3.969 40 30 CHEBRN CC(=CCc1ccc(O)cc1)N=Nc1ccccc1 ZINC000017303294 170732519 /nfs/dbraw/zinc/73/25/19/170732519.db2.gz ULOARKXXWIYQHW-CLAZAQNWSA-N 0 0 252.317 3.893 40 30 CHEBRN Cc1nc2c(o1)C(=O)c1ccccc1/C2=N/c1ccccc1 ZINC000018031638 170740755 /nfs/dbraw/zinc/74/07/55/170740755.db2.gz UPEHKUQHXSSQQA-HKWRFOASSA-N 0 0 288.306 3.697 40 30 CHEBRN C#CCOc1ccccc1CNc1ccccc1C ZINC000021011994 171287465 /nfs/dbraw/zinc/28/74/65/171287465.db2.gz DLHYBODTGDTQSX-UHFFFAOYSA-N 0 0 251.329 3.619 40 30 CHEBRN N#CCNCc1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000022076875 171352668 /nfs/dbraw/zinc/35/26/68/171352668.db2.gz QRZDTGKQWIUJLP-UHFFFAOYSA-N 0 0 281.142 3.867 40 30 CHEBRN CC(=O)C=C1Nc2cc(C(C)C)cc(Br)c2O1 ZINC000040545980 174324900 /nfs/dbraw/zinc/32/49/00/174324900.db2.gz QWEDYRCBZNBVTC-QCDXTXTGSA-N 0 0 296.164 3.807 40 30 CHEBRN CC(N=Nc1nc2ccccc2[nH]1)C1CCCCC1 ZINC000044395521 175170959 /nfs/dbraw/zinc/17/09/59/175170959.db2.gz ARBMDHHZPIPJAO-WQRHYEAKSA-N 0 0 256.353 3.931 40 30 CHEBRN N#Cc1cccc(-c2nc3ccc(F)cc3s2)c1 ZINC000045923189 175386915 /nfs/dbraw/zinc/38/69/15/175386915.db2.gz LHJQOVILVUSVKE-UHFFFAOYSA-N 0 0 254.289 3.974 40 30 CHEBRN Cc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N ZINC000071254854 176095475 /nfs/dbraw/zinc/09/54/75/176095475.db2.gz SWNWKEXKCCMNSL-UHFFFAOYSA-N 0 0 262.234 3.948 40 30 CHEBRN C=CCOC(=O)c1ccc(-c2ccc(N)cc2Cl)o1 ZINC000073640331 176480940 /nfs/dbraw/zinc/48/09/40/176480940.db2.gz ADKFVKWRBIEGKR-UHFFFAOYSA-N 0 0 277.707 3.525 40 30 CHEBRN C=CCc1cc(CNc2ccc(OC)cc2)cc(OC)c1O ZINC000076274727 176967333 /nfs/dbraw/zinc/96/73/33/176967333.db2.gz UZEAJJXYULUKMX-UHFFFAOYSA-N 0 0 299.370 3.750 40 30 CHEBRN CCc1cc(C)n(Cc2ccc(Cl)cc2)c1C#N ZINC000078405339 177338602 /nfs/dbraw/zinc/33/86/02/177338602.db2.gz FSYPZTXDHBHNQA-UHFFFAOYSA-N 0 0 258.752 3.932 40 30 CHEBRN Cc1ccc(C2=CC(=NNc3cccc(C)c3)C(=O)O2)cc1 ZINC000408727825 260030359 /nfs/dbraw/zinc/03/03/59/260030359.db2.gz XWCZKQCBQNNYJJ-SILNSSARSA-N 0 0 292.338 3.669 40 30 CHEBRN COc1ccc(/C=C/C(=O)c2cccc(C)c2)cc1 ZINC000071793415 260273722 /nfs/dbraw/zinc/27/37/22/260273722.db2.gz IHIWOJSZFNCAIS-DHZHZOJOSA-N 0 0 252.313 3.900 40 30 CHEBRN C#CCOc1ccc(CNc2ccccc2)cc1OCC ZINC000409117302 261138123 /nfs/dbraw/zinc/13/81/23/261138123.db2.gz MVLUDBJJKRHVEA-UHFFFAOYSA-N 0 0 281.355 3.709 40 30 CHEBRN C#CCOc1ccc(CNc2cccc(C)c2C)cc1OC ZINC000409115309 261139836 /nfs/dbraw/zinc/13/98/36/261139836.db2.gz IOPIBPKLOHCVFV-UHFFFAOYSA-N 0 0 295.382 3.936 40 30 CHEBRN N#Cc1cc(Cl)ccc1Cn1nc(C2CC2)nc1C1CC1 ZINC000185391302 262052891 /nfs/dbraw/zinc/05/28/91/262052891.db2.gz RMCIHHCFMHHSCL-UHFFFAOYSA-N 0 0 298.777 3.606 40 30 CHEBRN C(=NNc1ccccc1)c1cccn1-c1ccccc1 ZINC000059249583 262387310 /nfs/dbraw/zinc/38/73/10/262387310.db2.gz BAVHUQFDGMPVOZ-NBVRZTHBSA-N 0 0 261.328 3.923 40 30 CHEBRN CCCC[C@@H]1CC(=O)C=CN1C(=O)OCc1ccccc1 ZINC000089229008 327030011 /nfs/dbraw/zinc/03/00/11/327030011.db2.gz HKQZGCXWECGGSU-OAHLLOKOSA-N 0 0 287.359 3.671 40 30 CHEBRN CCCC[C@H]1CC(=O)C=CN1C(=O)OCc1ccccc1 ZINC000089229010 327030074 /nfs/dbraw/zinc/03/00/74/327030074.db2.gz HKQZGCXWECGGSU-HNNXBMFYSA-N 0 0 287.359 3.671 40 30 CHEBRN C/C(=N\Cc1ccccc1)c1cc2ccccc2oc1=O ZINC000068601556 518457068 /nfs/dbraw/zinc/45/70/68/518457068.db2.gz WUAWYSXLLMDATG-CPNJWEJPSA-N 0 0 277.323 3.802 40 30 CHEBRN C/C(=N\c1cc(C)ccn1)c1cc2ccccc2oc1=O ZINC000068601550 518472275 /nfs/dbraw/zinc/47/22/75/518472275.db2.gz OLNXCIMWFYKQLB-XDHOZWIPSA-N 0 0 278.311 3.637 40 30 CHEBRN Cc1ccc2[nH]c(S[C@H]3/C(=N\O)[C@H]4CC[C@@H]3C4)nc2c1 ZINC000100965076 534360755 /nfs/dbraw/zinc/36/07/55/534360755.db2.gz HQXBQWFDZCXEJQ-BPTJAWSLSA-N 0 0 287.388 3.592 40 30 CHEBRN C=CCOc1cccc(NC(=O)CCc2ccc(F)cc2)c1 ZINC000065749386 519054697 /nfs/dbraw/zinc/05/46/97/519054697.db2.gz WOCHJXWMBWEXKM-UHFFFAOYSA-N 0 0 299.345 3.962 40 30 CHEBRN CCOc1ccccc1/C=C/C(=O)c1cccc(OC)c1 ZINC000057437940 521448948 /nfs/dbraw/zinc/44/89/48/521448948.db2.gz SJTNFXFODXMWOT-VAWYXSNFSA-N 0 0 282.339 3.990 40 30 CHEBRN Fc1cc2[nH]c(C(F)(F)F)nc2c(C(F)(F)F)c1 ZINC000050860851 526310356 /nfs/dbraw/zinc/31/03/56/526310356.db2.gz RGUNTHWRXSMJRS-UHFFFAOYSA-N 0 0 272.123 3.740 40 30 CHEBRN C#CCN1C(=O)S/C(=C/c2ccc(C(C)(C)C)cc2)C1=O ZINC000409046003 526915803 /nfs/dbraw/zinc/91/58/03/526915803.db2.gz HUNZIBFXTNFBMU-SDNWHVSQSA-N 0 0 299.395 3.654 40 30 CHEBRN O=C1Nc2ccc(Cl)cc2C1=NNc1ccccc1 ZINC000058625415 527514766 /nfs/dbraw/zinc/51/47/66/527514766.db2.gz KULJIXPSBLDFEB-UHFFFAOYSA-N 0 0 271.707 3.758 40 30 CHEBRN CCOc1ccc(Cl)cc1/C=N\c1ccc(OC)nc1 ZINC000409096754 528471014 /nfs/dbraw/zinc/47/10/14/528471014.db2.gz KMAFOWYDWHFSIC-MFOYZWKCSA-N 0 0 290.750 3.893 40 30 CHEBRN C=C1C[C@@H]2COC(=O)[C@]2(Cc2ccc3ccccc3c2)C1 ZINC000003981060 560192942 /nfs/dbraw/zinc/19/29/42/560192942.db2.gz CVIRWLJKDBYYOG-MJGOQNOKSA-N 0 0 278.351 3.892 40 30 in-vitro CHEBRN CCc1ccc(/N=C/c2cccc([N+](=O)[O-])c2)cc1 ZINC000000571448 566947473 /nfs/dbraw/zinc/94/74/73/566947473.db2.gz LPWXHIBJMGMZJJ-LFIBNONCSA-N 0 0 254.289 3.908 40 30 CHEBRN Cc1ccc(-c2[nH]c3ccccc3c2/C=N/O)cc1 ZINC000103598865 566956408 /nfs/dbraw/zinc/95/64/08/566956408.db2.gz GNNOSCBMLVQFTJ-LICLKQGHSA-N 0 0 250.301 3.951 40 30 CHEBRN COc1ccc(/C=C/C(C)=O)cc1OCc1ccccc1 ZINC000004268351 567019825 /nfs/dbraw/zinc/01/98/25/567019825.db2.gz KTQHQHQLAIWFBN-CMDGGOBGSA-N 0 0 282.339 3.876 40 30 CHEBRN C#Cc1cc(C(F)(F)F)nc2ccc(Cl)cc12 ZINC000685937682 567106540 /nfs/dbraw/zinc/10/65/40/567106540.db2.gz NTPIOPASBYTVIG-UHFFFAOYSA-N 0 0 255.626 3.888 40 30 CHEBRN Cc1ccc(C)c(Oc2c(N)cc(C#N)n2C(C)C)c1 ZINC000225884911 567148921 /nfs/dbraw/zinc/14/89/21/567148921.db2.gz JBBSNNUCFLCVDL-UHFFFAOYSA-N 0 0 269.348 3.932 40 30 CHEBRN COc1ccc([C@@H](C)C(=NNc2ccccc2)C(C)=O)cc1 ZINC000059120297 567187471 /nfs/dbraw/zinc/18/74/71/567187471.db2.gz JJRQKAQFZWJJGL-MYXCPXAOSA-N 0 0 296.370 3.856 40 30 CHEBRN N#CCc1cccc2c(=O)cc(-c3ccccc3)oc12 ZINC000001582677 567838672 /nfs/dbraw/zinc/83/86/72/567838672.db2.gz NICASFMXSIRBMU-UHFFFAOYSA-N 0 0 261.280 3.526 40 30 CHEBRN COc1cc(C)c(/C=N/c2cccc(F)c2)cc1OC ZINC000408548857 567849948 /nfs/dbraw/zinc/84/99/48/567849948.db2.gz MHAYKGQMDCABOJ-VCHYOVAHSA-N 0 0 273.307 3.902 40 30 CHEBRN CCCCOc1ccc(C2=CC(O)=C(C(C)=O)CC2)cc1 ZINC000003194604 567851888 /nfs/dbraw/zinc/85/18/88/567851888.db2.gz KWANZFMTAYBZOQ-QGZVFWFLSA-N 0 0 286.371 3.817 40 30 CHEBRN Brc1ccsc1C=NNc1ccccc1 ZINC000004088550 567854882 /nfs/dbraw/zinc/85/48/82/567854882.db2.gz QGRZIPJWSUIILP-MDWZMJQESA-N 0 0 281.178 3.957 40 30 CHEBRN CC(=O)[C@]12CCC(c3ccccc3)(c3ccccc3)C[C@H]1O2 ZINC000004265072 567856743 /nfs/dbraw/zinc/85/67/43/567856743.db2.gz KANHWMKWCUYZAK-UYAOXDASSA-N 0 0 292.378 3.883 40 30 CHEBRN Cc1cccc(C(=O)/C=C/Sc2ccccn2)c1 ZINC000013208404 567865308 /nfs/dbraw/zinc/86/53/08/567865308.db2.gz ZUGFAQBWAJIGNB-CSKARUKUSA-N 0 0 255.342 3.879 40 30 CHEBRN CCCN(CCC#N)C(=S)Nc1ccc(Cl)cc1 ZINC000019691478 567878481 /nfs/dbraw/zinc/87/84/81/567878481.db2.gz UWSLYILHNQYOPF-UHFFFAOYSA-N 0 0 281.812 3.662 40 30 CHEBRN COc1ccc(C(=O)/C=C/c2cccc(C)c2)cc1 ZINC000032107538 567885668 /nfs/dbraw/zinc/88/56/68/567885668.db2.gz SWAQDWUECYWFRP-IZZDOVSWSA-N 0 0 252.313 3.900 40 30 CHEBRN O=[N+]([O-])c1ccc(C#Cc2ccc(Cl)cc2)cc1 ZINC000016400525 567890048 /nfs/dbraw/zinc/89/00/48/567890048.db2.gz MWHMVTCMNDGOEO-UHFFFAOYSA-N 0 0 257.676 3.648 40 30 CHEBRN C#CCOC(=O)c1cccc(-c2nc3ccccc3s2)c1 ZINC000073634011 567890154 /nfs/dbraw/zinc/89/01/54/567890154.db2.gz RBUCDNRNKCDMOV-UHFFFAOYSA-N 0 0 293.347 3.753 40 30 CHEBRN C=CCOC(=O)c1ccc(-c2ccc(C)c([N+](=O)[O-])c2)o1 ZINC000073640167 567893092 /nfs/dbraw/zinc/89/30/92/567893092.db2.gz NGNXCNNJQGPAJF-UHFFFAOYSA-N 0 0 287.271 3.506 40 30 CHEBRN O=[N+]([O-])c1cc(/N=C/c2ccccc2F)ccc1F ZINC000015133922 567903138 /nfs/dbraw/zinc/90/31/38/567903138.db2.gz PRXUNZATBIJBKH-LZYBPNLTSA-N 0 0 262.215 3.624 40 30 CHEBRN COc1cc(/C=N/c2cccc(Cl)c2)ccc1O ZINC000100298364 567912649 /nfs/dbraw/zinc/91/26/49/567912649.db2.gz VDWUASPACMCGHQ-CXUHLZMHSA-N 0 0 261.708 3.805 40 30 CHEBRN CCOC(=O)c1ccc(/N=C\c2ccccc2)cc1 ZINC000100336537 567912854 /nfs/dbraw/zinc/91/28/54/567912854.db2.gz UEDPIABBBXACGR-ATVHPVEESA-N 0 0 253.301 3.614 40 30 CHEBRN O=[N+]([O-])c1ccc(/N=C\c2ccc(Br)o2)cc1 ZINC000101242462 567914793 /nfs/dbraw/zinc/91/47/93/567914793.db2.gz NHLLCDZPGMCDQM-QPEQYQDCSA-N 0 0 295.092 3.701 40 30 CHEBRN CCCCCCCCN/N=C(\C)CCCCCO ZINC000104088026 567915927 /nfs/dbraw/zinc/91/59/27/567915927.db2.gz WROXKNBGOAXNPO-BMRADRMJSA-N 0 0 256.434 3.865 40 30 CHEBRN O=C(/C=C\[C@H]1NC=Cc2ccccc21)c1ccccc1 ZINC000104119751 567916083 /nfs/dbraw/zinc/91/60/83/567916083.db2.gz ZLAKNSZDPIKOFF-QXPKXGMISA-N 0 0 261.324 3.741 40 30 CHEBRN Cc1cc2c(c(Cl)c1)OC(=C/c1ccco1)/C2=N/O ZINC000104311989 567916515 /nfs/dbraw/zinc/91/65/15/567916515.db2.gz RKXBYZLTAYVGCO-WTHIONNESA-N 0 0 275.691 3.853 40 30 CHEBRN C=CCNC(=S)Nc1ccc(Nc2ccccc2C)nc1 ZINC000223920818 567927027 /nfs/dbraw/zinc/92/70/27/567927027.db2.gz XLPDZMWUEJLLRB-UHFFFAOYSA-N 0 0 298.415 3.606 40 30 CHEBRN CC(C)c1nn(Cc2cccc3ccccc32)c(N)c1C#N ZINC000225848439 567927074 /nfs/dbraw/zinc/92/70/74/567927074.db2.gz QOUYXJKLFZXECZ-UHFFFAOYSA-N 0 0 290.370 3.662 40 30 CHEBRN CC1(C)Oc2ccccc2[C@H]2O[C@](C)(C#N)CC[C@@H]21 ZINC000004023040 567932521 /nfs/dbraw/zinc/93/25/21/567932521.db2.gz OCCKPAXCEIDZSF-BJJXKVORSA-N 0 0 257.333 3.608 40 30 CHEBRN Oc1cccc(/N=C\c2cccn2-c2ccccc2)c1 ZINC000408845519 567933293 /nfs/dbraw/zinc/93/32/93/567933293.db2.gz HMANWMNINKIZOF-AQTBWJFISA-N 0 0 262.312 3.934 40 30 CHEBRN COc1ccc(-n2cccc2C=NNc2ccccc2)cc1 ZINC000408955320 567933508 /nfs/dbraw/zinc/93/35/08/567933508.db2.gz WVZVXYVNFXSKEU-XMHGGMMESA-N 0 0 291.354 3.932 40 30 CHEBRN C=CCc1cc(C=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000408856374 567933542 /nfs/dbraw/zinc/93/35/42/567933542.db2.gz HWIDEQDOAGAKJA-UHFFFAOYSA-N 0 0 297.310 3.715 40 30 CHEBRN O=[N+]([O-])c1cccc(/N=C\c2ccc(N3CCCC3)o2)c1 ZINC000408854246 567933569 /nfs/dbraw/zinc/93/35/69/567933569.db2.gz AUOVFUAKYBWSBI-WJDWOHSUSA-N 0 0 285.303 3.539 40 30 CHEBRN C=CCN1C(=O)S/C(=C/c2c(C)cc(C)cc2C)C1=O ZINC000409071496 567934190 /nfs/dbraw/zinc/93/41/90/567934190.db2.gz PAPQDCMROQIDDQ-NTEUORMPSA-N 0 0 287.384 3.834 40 30 CHEBRN Cc1ccc(C(=O)C=CNc2ccc(N(C)C)cc2)cc1 ZINC000409055781 567934213 /nfs/dbraw/zinc/93/42/13/567934213.db2.gz BCFSXWVLXRCUCZ-OUKQBFOZSA-N 0 0 280.371 3.870 40 30 CHEBRN CCn1c(C)cc(/C=N\c2ccc([N+](=O)[O-])cc2)c1C ZINC000409095865 567934218 /nfs/dbraw/zinc/93/42/18/567934218.db2.gz IUGKOLHVLSUEHR-YBEGLDIGSA-N 0 0 271.320 3.784 40 30 CHEBRN Cc1cc(N2CCOCC2)ccc1/C=N/c1ccccc1 ZINC000409073264 567934221 /nfs/dbraw/zinc/93/42/21/567934221.db2.gz LQVROMSFHGDNRB-XMHGGMMESA-N 0 0 280.371 3.582 40 30 CHEBRN C#CCOc1cccc(CNc2ccc(C)cc2C)c1 ZINC000409120273 567934494 /nfs/dbraw/zinc/93/44/94/567934494.db2.gz WBWKILWTRYGUPP-UHFFFAOYSA-N 0 0 265.356 3.928 40 30 CHEBRN CC(=CC(=O)c1ccc(C)o1)Nc1ccc(O)cc1C ZINC000409341678 567934965 /nfs/dbraw/zinc/93/49/65/567934965.db2.gz DWSWLKNXELUDQQ-PKNBQFBNSA-N 0 0 271.316 3.801 40 30 CHEBRN COc1ccc(C)cc1NC=CC(=O)c1cccs1 ZINC000409364260 567935221 /nfs/dbraw/zinc/93/52/21/567935221.db2.gz WZKBIGIDQSCHHR-BQYQJAHWSA-N 0 0 273.357 3.874 40 30 CHEBRN O=[N+]([O-])c1cc(/C=N/c2cccc(O)c2)ccc1Cl ZINC000003195694 567937969 /nfs/dbraw/zinc/93/79/69/567937969.db2.gz LKCNLSCFGKCRAH-OVCLIPMQSA-N 0 0 276.679 3.704 40 30 CHEBRN CC[C@H](C)n1c(C#N)cc(N)c1Oc1ccccc1OC ZINC000225883237 567939174 /nfs/dbraw/zinc/93/91/74/567939174.db2.gz WEHWAFNKHQTMQX-NSHDSACASA-N 0 0 285.347 3.714 40 30 CHEBRN Cn1cc(/C=N/NCc2ccc(Cl)cc2)c2ccccc21 ZINC000010118859 567940165 /nfs/dbraw/zinc/94/01/65/567940165.db2.gz AUWDXUCRGFPXKC-RGVLZGJSSA-N 0 0 297.789 3.955 40 30 CHEBRN N#Cc1c(N)n(-c2cccc(Cl)c2)nc1C1CCCC1 ZINC000039954904 567941867 /nfs/dbraw/zinc/94/18/67/567941867.db2.gz CXKZJTGYOOOQLG-UHFFFAOYSA-N 0 0 286.766 3.637 40 30 CHEBRN N#Cc1ccccc1CO/N=C/c1ccc(Cl)cc1 ZINC000015552241 567944033 /nfs/dbraw/zinc/94/40/33/567944033.db2.gz SUFCJWHHFYELGY-VCHYOVAHSA-N 0 0 270.719 3.762 40 30 CHEBRN O=C1ON=C(c2ccc(Cl)cc2)/C1=C/c1ccccc1 ZINC000012375785 567949276 /nfs/dbraw/zinc/94/92/76/567949276.db2.gz PXRKFAGFTREDNS-UVTDQMKNSA-N 0 0 283.714 3.685 40 30 CHEBRN CC(C)c1ccc(NN=C2c3cc(F)ccc3NC2=O)cc1 ZINC000223755672 567950570 /nfs/dbraw/zinc/95/05/70/567950570.db2.gz ZUDAXRPTDQYGFR-UHFFFAOYSA-N 0 0 297.333 3.717 40 30 CHEBRN CCCCn1c(C#N)cc(N)c1Oc1ccc(C)cc1 ZINC000225880391 567955358 /nfs/dbraw/zinc/95/53/58/567955358.db2.gz ARKXRVCTHBNDAI-UHFFFAOYSA-N 0 0 269.348 3.843 40 30 CHEBRN CCOC(=O)c1ccccc1NC1=CC(=O)CC(C)(C)C1 ZINC000059392622 567956223 /nfs/dbraw/zinc/95/62/23/567956223.db2.gz GNDNGVCQLINEOO-UHFFFAOYSA-N 0 0 287.359 3.548 40 30 CHEBRN C=CCN(C(=O)c1ccc2oc(C)nc2c1)c1ccccc1 ZINC000408730524 570219205 /nfs/dbraw/zinc/21/92/05/570219205.db2.gz HHUWFALQVFRQCL-UHFFFAOYSA-N 0 0 292.338 3.969 40 30 CHEBRN CO[C@H](C)c1cnccc1C(C)=C1Nc2ccccc2C1=O ZINC000017003432 570226361 /nfs/dbraw/zinc/22/63/61/570226361.db2.gz KTZQXQUQDUKULH-PBSOMRJOSA-N 0 0 294.354 3.828 40 30 CHEBRN COc1ccc(C(=O)C=CNc2cc(C)ccc2OC)cc1 ZINC000409052655 570275772 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PVZCPXRYBWLGFD-ZHACJKMWSA-N 0 0 271.316 3.795 40 30 CHEBRN C=C(C)COc1cccc(C(=O)NCc2ccc(C)cc2)c1 ZINC000008570635 518619522 /nfs/dbraw/zinc/61/95/22/518619522.db2.gz QVHGLBWXTMMRHO-UHFFFAOYSA-N 0 0 295.382 3.880 40 30 CHEBRN CCOc1ccc(/C=C/C(=O)c2ccc(C)o2)cc1 ZINC000058452922 520846756 /nfs/dbraw/zinc/84/67/56/520846756.db2.gz ZVXSNMVCDGCQTN-JXMROGBWSA-N 0 0 256.301 3.883 40 30 CHEBRN Cc1oc(/N=C/c2ccc(Br)o2)c(C#N)c1C ZINC000408919617 534536197 /nfs/dbraw/zinc/53/61/97/534536197.db2.gz ZCPSGOWWABOKIA-GIDUJCDVSA-N 0 0 293.120 3.874 40 30 CHEBRN CC(C)/N=C1\S/C(=C/c2ccccc2)C(=O)N1C(C)C ZINC000409208666 527386802 /nfs/dbraw/zinc/38/68/02/527386802.db2.gz DKLPWSVXFMPACT-CRPPYINASA-N 0 0 288.416 3.776 40 30 CHEBRN C#C[C@]1(O)CC[C@@H]2[C@@H]3C=Cc4cc(O)ccc4[C@@H]3CC[C@@]21C ZINC000169331396 527432007 /nfs/dbraw/zinc/43/20/07/527432007.db2.gz CLXHHBFTRYNQBO-MDMHHNQBSA-N 0 0 294.394 3.693 40 30 CHEBRN O/N=C/c1ccc(-c2cccc(Br)c2)o1 ZINC000049858208 527588935 /nfs/dbraw/zinc/58/89/35/527588935.db2.gz 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279.698 3.866 40 30 CHEBRN O/N=C\c1ccc2nc(-c3ccccc3)sc2c1 ZINC000045923563 566977422 /nfs/dbraw/zinc/97/74/22/566977422.db2.gz PTMUYLSTLGORIH-DHDCSXOGSA-N 0 0 254.314 3.771 40 30 CHEBRN C=CCOC(=O)c1ccc2[nH]c(-c3ccc(F)cc3)nc2c1 ZINC000226235555 567038203 /nfs/dbraw/zinc/03/82/03/567038203.db2.gz CPBYVCZCJGDHBJ-UHFFFAOYSA-N 0 0 296.301 3.712 40 30 CHEBRN Cc1csc(N=NCc2ccccc2C(F)(F)F)n1 ZINC000005756460 567077500 /nfs/dbraw/zinc/07/75/00/567077500.db2.gz SLDPYWUPOMPKJO-OMCISZLKSA-N 0 0 285.294 3.916 40 30 CHEBRN CCOc1ccc(/C=N/OCc2ccccc2C#N)cc1 ZINC000015553159 567081762 /nfs/dbraw/zinc/08/17/62/567081762.db2.gz JNWGVLNDIBPNFI-XDHOZWIPSA-N 0 0 280.327 3.508 40 30 CHEBRN C=CCOc1ccc(/C=C\c2onc(C)c2[N+](=O)[O-])cc1 ZINC000107650167 567084871 /nfs/dbraw/zinc/08/48/71/567084871.db2.gz HLQKWYKQFOZHTC-TWGQIWQCSA-N 0 0 286.287 3.626 40 30 CHEBRN COc1ccc(/N=C\c2cc(C)c(O)c(C)c2)cc1 ZINC000108123102 567095135 /nfs/dbraw/zinc/09/51/35/567095135.db2.gz YSYCLLUXDZWLTE-YVLHZVERSA-N 0 0 255.317 3.768 40 30 CHEBRN COc1ccc(NC=C2CCCCCC2=O)c(OC)c1 ZINC000033751416 567096339 /nfs/dbraw/zinc/09/63/39/567096339.db2.gz HWXWREVVUNYQDA-VAWYXSNFSA-N 0 0 275.348 3.533 40 30 CHEBRN CCOc1cccc(NC=C2CCC[C@H](C)C2=O)c1 ZINC000107960246 567096549 /nfs/dbraw/zinc/09/65/49/567096549.db2.gz GGWJQNSSZSGULO-OWRWYXLESA-N 0 0 259.349 3.770 40 30 CHEBRN COc1c(Br)cc(C(C)(C)C)cc1C#N ZINC000057339536 567103325 /nfs/dbraw/zinc/10/33/25/567103325.db2.gz DFODBJCEPNDCMH-UHFFFAOYSA-N 0 0 268.154 3.627 40 30 CHEBRN Cc1ccc(Oc2c(N)cc(C#N)n2C(C)C)cc1C ZINC000225885526 567149342 /nfs/dbraw/zinc/14/93/42/567149342.db2.gz XGXQRLYZWTWXNT-UHFFFAOYSA-N 0 0 269.348 3.932 40 30 CHEBRN C(=N/c1cccnc1)\c1ccc(/C=N/c2cccnc2)cc1 ZINC000001560948 567837860 /nfs/dbraw/zinc/83/78/60/567837860.db2.gz VSPGFZOZDVCSDE-XHQRYOPUSA-N 0 0 286.338 3.978 40 30 CHEBRN CCCCCCCC(=O)C(=O)c1ccc(O)c(C)c1[O-] ZINC000001563299 567837987 /nfs/dbraw/zinc/83/79/87/567837987.db2.gz XMLTVZQCKWAKOX-UHFFFAOYSA-N 0 0 278.348 3.519 40 30 CHEBRN CCOc1ccc(/C=N/N=C/c2ccco2)cc1OCC ZINC000001709278 567842066 /nfs/dbraw/zinc/84/20/66/567842066.db2.gz SAFRAPJUWWVAIR-JYFOCSDGSA-N 0 0 286.331 3.530 40 30 CHEBRN Oc1ccc2ccccc2c1/C=N/N=C/c1ccco1 ZINC000001709322 567842141 /nfs/dbraw/zinc/84/21/41/567842141.db2.gz PXAYNARPDOREBP-ODPUSEOTSA-N 0 0 264.284 3.591 40 30 CHEBRN CC1(C)C(=O)C=C(c2ccccc2)[C@@]1(O)c1ccccc1 ZINC000001759970 567843249 /nfs/dbraw/zinc/84/32/49/567843249.db2.gz CDKIQMXSSYUUBK-IBGZPJMESA-N 0 0 278.351 3.567 40 30 CHEBRN CCOc1cccc(/C=N/c2oc(C)c(C)c2C#N)c1 ZINC000408586407 567853168 /nfs/dbraw/zinc/85/31/68/567853168.db2.gz BSBSQINWUCLLMT-VCHYOVAHSA-N 0 0 268.316 3.917 40 30 CHEBRN C[C@H]1Cc2cc(O)ccc2/C(=N/OC(=O)c2ccccc2)C1 ZINC000004474085 567857666 /nfs/dbraw/zinc/85/76/66/567857666.db2.gz QEHLUTXXXZWWJH-WVOMEGHKSA-N 0 0 295.338 3.536 40 30 CHEBRN O=C1C=C(Nc2cccc(O)c2)C[C@@H](c2ccccc2)C1 ZINC000408751388 567860952 /nfs/dbraw/zinc/86/09/52/567860952.db2.gz KMYVBOXURKZHMB-CQSZACIVSA-N 0 0 279.339 3.835 40 30 CHEBRN CC(=O)/C(=C\c1ccccc1F)C(=O)c1ccccc1 ZINC000013099560 567864967 /nfs/dbraw/zinc/86/49/67/567864967.db2.gz IBJJYSODAGTBGJ-RVDMUPIBSA-N 0 0 268.287 3.681 40 30 aggregator,in-vitro CHEBRN CC[C@H](C)CC(C)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000016927859 567874249 /nfs/dbraw/zinc/87/42/49/567874249.db2.gz IDWRVKRTUHQZTE-SUFRGBFDSA-N 0 0 294.311 3.727 40 30 CHEBRN C[C@]1(C(Cl)(Cl)Cl)C=C/C(=N/O)C(Cl)=C1 ZINC000017145870 567874775 /nfs/dbraw/zinc/87/47/75/567874775.db2.gz UVFFWTNFFNXKJX-FYZKPRDOSA-N 0 0 274.962 3.886 40 30 CHEBRN C[C@@H](C=C1C(=O)c2ccccc2C1=O)c1ccccc1 ZINC000019074777 567876918 /nfs/dbraw/zinc/87/69/18/567876918.db2.gz SBARFUDOMNHQIK-LBPRGKRZSA-N 0 0 262.308 3.796 40 30 CHEBRN CCOc1ccc(C(=O)/C=C/c2ccccc2OC)cc1 ZINC000032500978 567885977 /nfs/dbraw/zinc/88/59/77/567885977.db2.gz CWAXQPABGYADLQ-JLHYYAGUSA-N 0 0 282.339 3.990 40 30 CHEBRN Oc1ccc(Br)cc1/C=N/C1CCCCC1 ZINC000017004763 567911454 /nfs/dbraw/zinc/91/14/54/567911454.db2.gz PFZHELSOOJVETI-OQLLNIDSSA-N 0 0 282.181 3.906 40 30 CHEBRN Cc1ccc(S(=O)(=O)OC[C@H](C)c2ccccc2)cc1 ZINC000098175183 567911596 /nfs/dbraw/zinc/91/15/96/567911596.db2.gz LWODUZBQQRSKOF-AWEZNQCLSA-N 0 0 290.384 3.504 40 30 CHEBRN N#CCc1ccc(OC(F)(F)[C@H](F)OC(F)(F)F)cc1 ZINC000098210919 567911654 /nfs/dbraw/zinc/91/16/54/567911654.db2.gz BBDSWBVZTSMPKI-SECBINFHSA-N 0 0 299.170 3.556 40 30 CHEBRN FC(F)Oc1ccc(/N=C2\SC[C@@H]3CCCCN23)cc1 ZINC000102607234 567915472 /nfs/dbraw/zinc/91/54/72/567915472.db2.gz XFWMSFHUQYHVCQ-KFZGLNKMSA-N 0 0 298.358 3.877 40 30 CHEBRN Fc1cc2nc(C(F)(F)F)[nH]c2cc1C(F)(F)F ZINC000258329308 567917060 /nfs/dbraw/zinc/91/70/60/567917060.db2.gz AMKPKOSAICIBKY-UHFFFAOYSA-N 0 0 272.123 3.740 40 30 CHEBRN CC(=O)N(O)c1ccc(-c2cc3ccccc3[nH]2)cc1 ZINC000001703978 567924367 /nfs/dbraw/zinc/92/43/67/567924367.db2.gz AMBVBLSOZSVCJH-UHFFFAOYSA-N 0 0 266.300 3.577 40 30 CHEBRN CCCn1c(C#N)cc(N)c1Cc1cccc(Cl)c1 ZINC000225851547 567929045 /nfs/dbraw/zinc/92/90/45/567929045.db2.gz QLOJXCFHQVRWKJ-UHFFFAOYSA-N 0 0 273.767 3.596 40 30 CHEBRN CCCn1c(C#N)cc(N)c1Cc1ccc(Cl)cc1 ZINC000225851569 567929088 /nfs/dbraw/zinc/92/90/88/567929088.db2.gz DYEDEQVVELYDTP-UHFFFAOYSA-N 0 0 273.767 3.596 40 30 CHEBRN N#Cc1cc(N)c(Cc2ccccc2)n1C1CCCC1 ZINC000225853167 567929163 /nfs/dbraw/zinc/92/91/63/567929163.db2.gz RXLLJJLONHXCBA-UHFFFAOYSA-N 0 0 265.360 3.648 40 30 CHEBRN C/C(=N/OC(=O)c1ccc(C(C)(C)C)cc1)c1ccncc1 ZINC000000284323 567929494 /nfs/dbraw/zinc/92/94/94/567929494.db2.gz FCYNUDMAHNHTPY-MOSHPQCFSA-N 0 0 296.370 3.960 40 30 CHEBRN Cc1cccnc1NC1=CC(=O)C[C@@H](c2ccccc2)C1 ZINC000408998699 567933846 /nfs/dbraw/zinc/93/38/46/567933846.db2.gz NSSNIYXGXILHDK-HNNXBMFYSA-N 0 0 278.355 3.833 40 30 CHEBRN CC(C)(C)c1ccc(CN=Nc2ncccc2[N+](=O)[O-])cc1 ZINC000409076189 567934119 /nfs/dbraw/zinc/93/41/19/567934119.db2.gz ZFIFQSKYXGKDKM-WOJGMQOQSA-N 0 0 298.346 3.733 40 30 CHEBRN Cc1ccccc1/N=C\c1ccc(N2CCOCC2)c(F)c1 ZINC000409129648 567934343 /nfs/dbraw/zinc/93/43/43/567934343.db2.gz VJWYZOFNKMNYNJ-MOSHPQCFSA-N 0 0 298.361 3.721 40 30 CHEBRN Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1C1CC1 ZINC000409144868 567934489 /nfs/dbraw/zinc/93/44/89/567934489.db2.gz PKISNLZVLJYHTR-UHFFFAOYSA-N 0 0 291.350 3.902 40 30 CHEBRN C[C@H](NC(=S)Nc1ccc(CC#N)cc1)c1ccccc1 ZINC000225280433 567953041 /nfs/dbraw/zinc/95/30/41/567953041.db2.gz RZKPPZYTEZCNEZ-ZDUSSCGKSA-N 0 0 295.411 3.800 40 30 CHEBRN CCn1c2ccccc2[nH]c1=NN=Cc1cccs1 ZINC000408692623 570217081 /nfs/dbraw/zinc/21/70/81/570217081.db2.gz QYILCKNQUGBPJG-XNTDXEJSSA-N 0 0 270.361 3.564 40 30 CHEBRN COc1ccc2ccccc2c1/C=N\N1CCCCC1 ZINC000016981011 570225937 /nfs/dbraw/zinc/22/59/37/570225937.db2.gz XUAIFMDCEIBWRP-AQTBWJFISA-N 0 0 268.360 3.668 40 30 CHEBRN Cc1ccc(NC=CC(=O)c2ccccc2)c(O)c1 ZINC000409052825 570275705 /nfs/dbraw/zinc/27/57/05/570275705.db2.gz ILJTXDWXRFSIEQ-MDZDMXLPSA-N 0 0 253.301 3.509 40 30 CHEBRN Cc1nc(N=NC(C)c2ccc(F)cc2)sc1C ZINC000409051954 570276040 /nfs/dbraw/zinc/27/60/40/570276040.db2.gz HJSRKOAGHQFHKU-CXUHLZMHSA-N 0 0 263.341 3.735 40 30 CHEBRN C=C(CCCCCOCOCCOC)[Si](C)(C)C ZINC000195762783 570336184 /nfs/dbraw/zinc/33/61/84/570336184.db2.gz FHZVARWWVSLCGB-UHFFFAOYSA-N 0 0 274.477 3.618 40 30 CHEBRN FC(F)(F)c1cc(OC[C@@H]2CO2)cc(C(F)(F)F)c1 ZINC000015442397 570351397 /nfs/dbraw/zinc/35/13/97/570351397.db2.gz FIRBTVAORLGVAX-SECBINFHSA-N 0 0 286.171 3.502 40 30 CHEBRN C=CCOC(=O)C1c2ccccc2-c2ccccc21 ZINC000141062136 1118453298 /nfs/dbraw/zinc/45/32/98/1118453298.db2.gz WIOIBGVFMFDXET-UHFFFAOYSA-N 0 0 250.297 3.528 40 30 CHEBRN C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C ZINC000253618179 1120155122 /nfs/dbraw/zinc/15/51/22/1120155122.db2.gz ZXSWTMLNIIZPET-WXJALIKYSA-N 0 0 288.431 3.879 40 30 CHEBRN COc1ccc(/C(C)=N/N=C(/C)c2ccc(OC)cc2)cc1 ZINC000017377377 1120407234 /nfs/dbraw/zinc/40/72/34/1120407234.db2.gz GHKNYIKKEJMSCR-LRVMPXQBSA-N 0 0 296.370 3.937 40 30 CHEBRN Cc1cc(C#N)c(C)n1-c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000223713425 1125445148 /nfs/dbraw/zinc/44/51/48/1125445148.db2.gz UWCAUHZTMUPZTA-UHFFFAOYSA-N 0 0 275.695 3.527 40 30 CHEBRN N#Cc1ccc(C(=O)c2c[nH]c3cc(Cl)ccc23)cc1 ZINC000199782604 189683902 /nfs/dbraw/zinc/68/39/02/189683902.db2.gz KGWNROOLJQROBN-UHFFFAOYSA-N 0 0 280.714 3.924 40 30 CHEBRN N#Cc1cccc(NSc2ccccc2[N+](=O)[O-])c1 ZINC000255188702 189996618 /nfs/dbraw/zinc/99/66/18/189996618.db2.gz LACUKDVBGGZPDL-UHFFFAOYSA-N 0 0 271.301 3.586 40 30 CHEBRN CCC(=O)Nc1sc(=S)c2c(c1C#N)CC[C@H](C)C2 ZINC000000151732 169555848 /nfs/dbraw/zinc/55/58/48/169555848.db2.gz JPVAQDQPMAIPOR-QMMMGPOBSA-N 0 0 292.429 3.823 40 30 CHEBRN COc1cccc(/N=C/c2cc(OC)c(OC)cc2C)c1 ZINC000408549603 533391148 /nfs/dbraw/zinc/39/11/48/533391148.db2.gz VNWCBBVTYIYPJF-WOJGMQOQSA-N 0 0 285.343 3.771 40 30 CHEBRN C=C(Br)[C@](F)(Cl)C(F)(F)Cl ZINC000002526362 169802360 /nfs/dbraw/zinc/80/23/60/169802360.db2.gz WJCSYNKOPCMWGF-GSVOUGTGSA-N 0 0 257.864 3.631 40 30 CHEBRN CC(C)C(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)C ZINC000004743867 170009870 /nfs/dbraw/zinc/00/98/70/170009870.db2.gz AMNHGNSAWIPXIN-UHFFFAOYSA-N 0 0 294.311 3.583 40 30 CHEBRN C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)NCc1ccc(C)cc1)C2 ZINC000004810073 170020790 /nfs/dbraw/zinc/02/07/90/170020790.db2.gz BWIXZYFPKIIKRA-VQIMIIECSA-N 0 0 283.415 3.994 40 30 CHEBRN C[C@H]1C2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)C(=O)CC[C@H]3[C@@H]12 ZINC000004933928 170042105 /nfs/dbraw/zinc/04/21/05/170042105.db2.gz GYXFOOCGIVDNFH-GLZNIZPPSA-N 0 0 286.415 3.943 40 30 CHEBRN CCOP(=O)(OCC)O/N=C(\CC)c1ccccc1 ZINC000004963894 170045906 /nfs/dbraw/zinc/04/59/06/170045906.db2.gz GNLAVBALDNPIRW-BUHFOSPRSA-N 0 0 285.280 3.998 40 30 CHEBRN C/C(=C\C(=O)c1ccc(Cl)cc1)N1CCCCC1 ZINC000005045628 170060487 /nfs/dbraw/zinc/06/04/87/170060487.db2.gz LBLCHOKUYMSABY-VAWYXSNFSA-N 0 0 263.768 3.912 40 30 CHEBRN CC/N=C1\S/C(=C\c2ccccc2Cl)C(=O)N1CC ZINC000005372383 170090624 /nfs/dbraw/zinc/09/06/24/170090624.db2.gz KEBDHNBHNYNNIX-GNMDZJRLSA-N 0 0 294.807 3.652 40 30 CHEBRN CCOC(=O)/C(=C/c1ccc(F)cc1)C(=O)c1ccccc1 ZINC000005722787 170133082 /nfs/dbraw/zinc/13/30/82/170133082.db2.gz HDZBCWFTFWWBRB-FOWTUZBSSA-N 0 0 298.313 3.655 40 30 CHEBRN COc1ccc(C(=O)C=CNc2ccccc2)cc1 ZINC000006457611 170203104 /nfs/dbraw/zinc/20/31/04/170203104.db2.gz MVQOSHNIGYVUGB-VAWYXSNFSA-N 0 0 253.301 3.504 40 30 CHEBRN CC1=C/C(=N\NC(=S)Nc2cc(C)ccc2C)CC1 ZINC000007781746 170302301 /nfs/dbraw/zinc/30/23/01/170302301.db2.gz PZGSMRKQVBEKJV-LGMDPLHJSA-N 0 0 273.405 3.686 40 30 CHEBRN CCOc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000008321620 170330961 /nfs/dbraw/zinc/33/09/61/170330961.db2.gz RQKNFITTYZAZCF-LFYBBSHMSA-N 0 0 297.310 3.890 40 30 CHEBRN N#Cc1c(N)n(-c2ccc(F)cc2)cc1-c1ccccc1 ZINC000008436411 170336369 /nfs/dbraw/zinc/33/63/69/170336369.db2.gz NXOKYSHEHZAFFI-UHFFFAOYSA-N 0 0 277.302 3.737 40 30 CHEBRN CCc1ccccc1Nc1ccc([N+](=O)[O-])cc1C#N ZINC000008703020 170347788 /nfs/dbraw/zinc/34/77/88/170347788.db2.gz CIKPMNYUXXLKHO-UHFFFAOYSA-N 0 0 267.288 3.772 40 30 CHEBRN Cc1c(C=O)c2ccccc2n1Cc1cccc(C#N)c1 ZINC000008733473 170351878 /nfs/dbraw/zinc/35/18/78/170351878.db2.gz ZPTNAGPTPAJRJU-UHFFFAOYSA-N 0 0 274.323 3.682 40 30 CHEBRN N#Cc1ccc(C(=O)OCc2ccccc2Cl)c(F)c1 ZINC000009236025 170367915 /nfs/dbraw/zinc/36/79/15/170367915.db2.gz OVBOWSKOMITGDN-UHFFFAOYSA-N 0 0 289.693 3.708 40 30 CHEBRN N#Cc1c(N)sc(-c2ccoc2)c1-c1ccco1 ZINC000014000519 170615424 /nfs/dbraw/zinc/61/54/24/170615424.db2.gz AGGLWLMNHYWBEO-UHFFFAOYSA-N 0 0 256.286 3.722 40 30 CHEBRN CCCCCC(=O)C1=Cc2cc(OC)ccc2OC1 ZINC000015042862 170655128 /nfs/dbraw/zinc/65/51/28/170655128.db2.gz ADVKYKHXRPGKDA-UHFFFAOYSA-N 0 0 260.333 3.620 40 30 CHEBRN COc1ccc(CC/C(=N/O)c2ccccc2)cc1 ZINC000016890874 170713921 /nfs/dbraw/zinc/71/39/21/170713921.db2.gz DTNGJVCRPGSBNR-MSUUIHNZSA-N 0 0 255.317 3.506 40 30 CHEBRN C/C(=N\O)c1ccc(Oc2ccc(/C(C)=N\O)cc2)cc1 ZINC000017300839 170732348 /nfs/dbraw/zinc/73/23/48/170732348.db2.gz XVOIJUAHDHHAAA-MJZABRMRSA-N 0 0 284.315 3.875 40 30 CHEBRN Cc1ccc2[nH]cc(CCNc3ccc(N)cc3C#N)c2c1 ZINC000020135041 171022881 /nfs/dbraw/zinc/02/28/81/171022881.db2.gz BCLDIGUOFIJHPA-UHFFFAOYSA-N 0 0 290.370 3.585 40 30 CHEBRN Cc1nnc(SC2=Cc3[nH]c4ccccc4c3C2=O)s1 ZINC000021005843 171284866 /nfs/dbraw/zinc/28/48/66/171284866.db2.gz DDNAJSXJYMLUHJ-UHFFFAOYSA-N 0 0 299.380 3.657 40 30 CHEBRN Cc1ccc(-c2csc(N=NCc3cccnc3)n2)cc1 ZINC000028465441 171559181 /nfs/dbraw/zinc/55/91/81/171559181.db2.gz AFQWYLNRSFNGOL-VCHYOVAHSA-N 0 0 294.383 3.960 40 30 CHEBRN Cc1c(C)c(C)c(CN/N=C\c2ccncc2)c(C)c1C ZINC000031729018 171645286 /nfs/dbraw/zinc/64/52/86/171645286.db2.gz RHMQPAZPWDXCKO-JMIUGGIZSA-N 0 0 281.403 3.747 40 30 CHEBRN C=CCCc1ccc(Br)cc1C(=O)OCC ZINC000039951697 174176262 /nfs/dbraw/zinc/17/62/62/174176262.db2.gz KTHQHNDCUFKMOZ-UHFFFAOYSA-N 0 0 283.165 3.744 40 30 CHEBRN COc1ccc(Cn2cc(C#N)c3ccccc32)cc1 ZINC000041353448 174531605 /nfs/dbraw/zinc/53/16/05/174531605.db2.gz VLDZDXLJXIAMAN-UHFFFAOYSA-N 0 0 262.312 3.570 40 30 CHEBRN C#CCOc1ccc(Cl)cc1CNc1ccccc1 ZINC000409117167 261138161 /nfs/dbraw/zinc/13/81/61/261138161.db2.gz KXNPYAJVMIMVMM-UHFFFAOYSA-N 0 0 271.747 3.964 40 30 CHEBRN C[C@@]12CC[C@@H]3[C@H](C=CC4=CC(=O)CC[C@]43C)[C@H]1CCC2=O ZINC000257346321 333186400 /nfs/dbraw/zinc/18/64/00/333186400.db2.gz YEWSFUFGMDJFFG-BQUOXIOCSA-N 0 0 284.399 3.863 40 30 CHEBRN COc1ccc(Cl)cc1NC=CC(=O)C(C)(C)C ZINC000409091072 533865357 /nfs/dbraw/zinc/86/53/57/533865357.db2.gz SWLPEDBPBCENMB-BQYQJAHWSA-N 0 0 267.756 3.889 40 30 CHEBRN C=CCOc1cccc(NC(=O)c2cccc(F)c2)c1 ZINC000048948398 519056830 /nfs/dbraw/zinc/05/68/30/519056830.db2.gz HWDVGEMXGHGBHR-UHFFFAOYSA-N 0 0 271.291 3.643 40 30 CHEBRN CCCCCCCNC(=S)Nc1ccc(OC)cc1 ZINC000002728203 520055222 /nfs/dbraw/zinc/05/52/22/520055222.db2.gz FFMBAKHQJDIHDV-UHFFFAOYSA-N 0 0 280.437 3.952 40 30 CHEBRN CC(C)(C)NC(=S)Nc1sc2c(c1C#N)CCCC2 ZINC000408585678 526325859 /nfs/dbraw/zinc/32/58/59/526325859.db2.gz IAPPCYVBVASZRO-UHFFFAOYSA-N 0 0 293.461 3.583 40 30 CHEBRN N#C[C@H]1C2c3ccccc3C(c3ccccc32)[C@]1(Cl)C#N ZINC000255187130 526512211 /nfs/dbraw/zinc/51/22/11/526512211.db2.gz BKDGOMXFZDSBJP-BFWZDYSYSA-N 0 0 290.753 3.918 40 30 CHEBRN C=CCOc1cccc(/C=C\c2onc(C)c2[N+](=O)[O-])c1 ZINC000408544609 526895852 /nfs/dbraw/zinc/89/58/52/526895852.db2.gz VWROCIAAVZCUDN-FPLPWBNLSA-N 0 0 286.287 3.626 40 30 CHEBRN CC(=CC(=O)c1ccc(C)o1)NCc1ccc(F)cc1 ZINC000409341170 527521914 /nfs/dbraw/zinc/52/19/14/527521914.db2.gz DBTTXEVONJDBRT-PKNBQFBNSA-N 0 0 273.307 3.603 40 30 CHEBRN CCOc1cccc(/C=N/N=C\c2cccc(OCC)c2)c1 ZINC000004582711 528627958 /nfs/dbraw/zinc/62/79/58/528627958.db2.gz NKMUBYOEMHBPBN-LRVMPXQBSA-N 0 0 296.370 3.937 40 30 CHEBRN COc1cc2c(cc1C#N)C(C)=CC(C)(C)N2C(C)C ZINC000223793159 536888673 /nfs/dbraw/zinc/88/86/73/536888673.db2.gz AQBYKPBYLXNUCR-UHFFFAOYSA-N 0 0 270.376 3.977 40 30 CHEBRN CC(C)c1nc(Cl)nc(-c2ccc(F)cc2)c1C#N ZINC000205924862 570391330 /nfs/dbraw/zinc/39/13/30/570391330.db2.gz UWPWDEXXZUMRLK-UHFFFAOYSA-N 0 0 275.714 3.931 40 30 CHEBRN N#Cc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1cccc(O)c1)N2 ZINC000015017560 566828976 /nfs/dbraw/zinc/82/89/76/566828976.db2.gz UJAWKDAXAYUVLQ-QGTPRVQTSA-N 0 0 292.338 3.508 40 30 CHEBRN N#Cc1ccc2c(c1)[C@H]1OCC[C@H]1[C@H](c1cccc(O)c1)N2 ZINC000015017559 566829109 /nfs/dbraw/zinc/82/91/09/566829109.db2.gz UJAWKDAXAYUVLQ-WBAXXEDZSA-N 0 0 292.338 3.508 40 30 CHEBRN CCCN1c2cc(OC)c(C#N)cc2C(C)=CC1(C)C ZINC000223793076 566943147 /nfs/dbraw/zinc/94/31/47/566943147.db2.gz GNOWBHAVHSTZLR-UHFFFAOYSA-N 0 0 270.376 3.979 40 30 CHEBRN O/N=C/c1ccc(-c2nc3ccc(F)cc3s2)cc1 ZINC000045923149 566976945 /nfs/dbraw/zinc/97/69/45/566976945.db2.gz PMUAHJABISUVBO-LZYBPNLTSA-N 0 0 272.304 3.911 40 30 CHEBRN CCOP(=O)(OCC)Oc1cc(C)c(C#N)c(C)c1 ZINC000001719942 566998468 /nfs/dbraw/zinc/99/84/68/566998468.db2.gz LEJMBEYFSGEQQB-UHFFFAOYSA-N 0 0 283.264 3.735 40 30 CHEBRN C#CCOc1ccc(/C=N/c2ccc(OCC)cc2)cc1 ZINC000006962557 567079176 /nfs/dbraw/zinc/07/91/76/567079176.db2.gz NGTIZISDLNCHBG-XMHGGMMESA-N 0 0 279.339 3.848 40 30 CHEBRN Cn1c2ccccc2nc1NN=Cc1ccccc1Cl ZINC000007343376 567079818 /nfs/dbraw/zinc/07/98/18/567079818.db2.gz KOLCQAJTAQZHMI-LICLKQGHSA-N 0 0 284.750 3.673 40 30 CHEBRN CCc1ccc(/C=N/NCc2ccc(Cl)cc2)o1 ZINC000010118980 567082208 /nfs/dbraw/zinc/08/22/08/567082208.db2.gz CKSOZUKPEMZFKW-LICLKQGHSA-N 0 0 262.740 3.619 40 30 CHEBRN CCOc1cccc(NC=C2CCC[C@@H](C)C2=O)c1 ZINC000107960253 567095518 /nfs/dbraw/zinc/09/55/18/567095518.db2.gz GGWJQNSSZSGULO-RVROTUBLSA-N 0 0 259.349 3.770 40 30 CHEBRN Cc1cc(NC=CC(=O)c2ccccc2)ccc1F ZINC000106571188 567096573 /nfs/dbraw/zinc/09/65/73/567096573.db2.gz KFUQRSYHLZGDAJ-MDZDMXLPSA-N 0 0 255.292 3.943 40 30 CHEBRN N#Cc1cc(Oc2ccc(Cl)cc2)c([N+](=O)[O-])cc1C#N ZINC000000572072 567106551 /nfs/dbraw/zinc/10/65/51/567106551.db2.gz PHEQFRLYDWUPJQ-UHFFFAOYSA-N 0 0 299.673 3.784 40 30 CHEBRN CC(=O)/C=C/c1ccc(OCc2ccc(C#N)cc2)cc1 ZINC000685937577 567107196 /nfs/dbraw/zinc/10/71/96/567107196.db2.gz KSTGENFHXUXSIU-NSCUHMNNSA-N 0 0 277.323 3.739 40 30 CHEBRN CCCn1c(C#N)cc(N)c1Oc1cc(C)ccc1C ZINC000225884890 567148125 /nfs/dbraw/zinc/14/81/25/567148125.db2.gz QGZHYUYPORSZHG-UHFFFAOYSA-N 0 0 269.348 3.761 40 30 CHEBRN Cc1ccc(Oc2c(N)cc(C#N)n2CC(C)C)cc1 ZINC000225880407 567149478 /nfs/dbraw/zinc/14/94/78/567149478.db2.gz XIGGQHAMCMLTKW-UHFFFAOYSA-N 0 0 269.348 3.699 40 30 CHEBRN C=CCNc1nc(Cl)nc(NCCCCCCC)n1 ZINC000003099664 567160135 /nfs/dbraw/zinc/16/01/35/567160135.db2.gz MJRKDHMLWGUXSW-UHFFFAOYSA-N 0 0 283.807 3.505 40 30 CHEBRN O=C(/C=C/c1ccccc1)C[C@@H](O)CCc1ccccc1 ZINC000031166006 567178020 /nfs/dbraw/zinc/17/80/20/567178020.db2.gz OUAINJWTDRNZIJ-BPOBUFBUSA-N 0 0 280.367 3.653 40 30 biogenic,in-vitro CHEBRN COc1ccc(Nc2ccc(N)cc2C#N)cc1Cl ZINC000041020466 567203414 /nfs/dbraw/zinc/20/34/14/567203414.db2.gz BNQLKFTYMQHQOY-UHFFFAOYSA-N 0 0 273.723 3.546 40 30 CHEBRN CC(=O)C(C(=O)c1ccccc1)=C1SCCCS1 ZINC000000047391 567817028 /nfs/dbraw/zinc/81/70/28/567817028.db2.gz IZPGDEBNIHTPOE-UHFFFAOYSA-N 0 0 278.398 3.540 40 30 CHEBRN CC(=O)Nc1ccc([C@@H](C#N)[C@@H](C#N)c2ccccc2)cc1 ZINC000001598811 567839098 /nfs/dbraw/zinc/83/90/98/567839098.db2.gz XSRMNWACUXJOBY-ZWKOTPCHSA-N 0 0 289.338 3.560 40 30 CHEBRN COc1cc(C)c(C=Nc2ccc(C(C)=O)cc2)cc1OC ZINC000408547823 567849230 /nfs/dbraw/zinc/84/92/30/567849230.db2.gz ADPAZACIAGMOEN-YBFXNURJSA-N 0 0 297.354 3.965 40 30 CHEBRN Cc1ccc(NC(=O)/C=C2\C(=O)[C@]3(C)CC[C@H]2C3(C)C)cc1 ZINC000004267094 567856581 /nfs/dbraw/zinc/85/65/81/567856581.db2.gz SJAXRTFNCRLXAP-GIYJESFFSA-N 0 0 297.398 3.885 40 30 CHEBRN CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=CNc1ccc(O)cc1 ZINC000013403939 567866083 /nfs/dbraw/zinc/86/60/83/567866083.db2.gz FRYPDLCTHZRSFU-DYZPHHRXSA-N 0 0 271.360 3.713 40 30 CHEBRN Oc1ccccc1/C=N\N=C\c1ccc(Cl)s1 ZINC000016919651 567874165 /nfs/dbraw/zinc/87/41/65/567874165.db2.gz WIHDQFSDRGDNHJ-UFSWOOAPSA-N 0 0 264.737 3.560 40 30 CHEBRN Nc1ccccc1/N=C/c1cc(Cl)ccc1[N+](=O)[O-] ZINC000016930457 567874174 /nfs/dbraw/zinc/87/41/74/567874174.db2.gz KOHQJBPNMZRMEJ-LZYBPNLTSA-N 0 0 275.695 3.581 40 30 CHEBRN CCOC(C/N=C/c1cccc2ccccc12)OCC ZINC000018061190 567876568 /nfs/dbraw/zinc/87/65/68/567876568.db2.gz PNNLTOOCLSPWTE-LDADJPATSA-N 0 0 271.360 3.658 40 30 CHEBRN COc1cc(/C=N/c2ccc(Cl)cc2)ccc1O ZINC000018190215 567876866 /nfs/dbraw/zinc/87/68/66/567876866.db2.gz LHBMURJBXCFTMH-CXUHLZMHSA-N 0 0 261.708 3.805 40 30 CHEBRN CC[C@H](C)Sc1nnc(NN=C(C)c2cccs2)[nH]1 ZINC000020835957 567880704 /nfs/dbraw/zinc/88/07/04/567880704.db2.gz LUJRXFZCGDLQRQ-UEFOHQGUSA-N 0 0 295.437 3.593 40 30 CHEBRN CC[C@@H](C)Sc1nnc(NN=C(C)c2cccs2)[nH]1 ZINC000020835954 567880801 /nfs/dbraw/zinc/88/08/01/567880801.db2.gz LUJRXFZCGDLQRQ-JLDJTVBFSA-N 0 0 295.437 3.593 40 30 CHEBRN COc1ccc(C(=O)C=C(C)Nc2cccc(OC)c2)cc1 ZINC000032100320 567885436 /nfs/dbraw/zinc/88/54/36/567885436.db2.gz FJHACOPDBQLOMW-ACCUITESSA-N 0 0 297.354 3.902 40 30 CHEBRN CC(C)(C)[C@H]1CC(=O)C=CN1C(=O)OCc1ccccc1 ZINC000089228951 567897404 /nfs/dbraw/zinc/89/74/04/567897404.db2.gz QGYZIXPSTPINFE-OAHLLOKOSA-N 0 0 287.359 3.526 40 30 CHEBRN O=[N+]([O-])c1cccc(/C=N\c2cccc(Cl)c2)c1 ZINC000100481832 567913340 /nfs/dbraw/zinc/91/33/40/567913340.db2.gz OVBDZJKHSCHXBO-DHDCSXOGSA-N 0 0 260.680 3.999 40 30 CHEBRN O=c1c2ccccc2c(=O)c(=NNc2ccccc2)c1=O ZINC000100725191 567913726 /nfs/dbraw/zinc/91/37/26/567913726.db2.gz KICOROHYFIGZGK-ISLYRVAYSA-N 0 0 278.267 3.619 40 30 CHEBRN CCCCCCCCCNC(=O)c1ccccc1O ZINC000100930254 567914190 /nfs/dbraw/zinc/91/41/90/567914190.db2.gz IUTZJOFEQKWKRM-UHFFFAOYSA-N 0 0 263.381 3.873 40 30 CHEBRN Cc1cc(C)nc(S[C@@H]2CCCCCC/C2=N/O)n1 ZINC000100965042 567914359 /nfs/dbraw/zinc/91/43/59/567914359.db2.gz QZUIXALSEGHAOI-KAECEXQPSA-N 0 0 279.409 3.739 40 30 CHEBRN CCCCCCCCCCCC(=O)O[C@@H](C)CO ZINC000104040052 567915745 /nfs/dbraw/zinc/91/57/45/567915745.db2.gz SVWZGNLBKFWCMV-AWEZNQCLSA-N 0 0 258.402 3.831 40 30 CHEBRN CCCCCCCCC/C=C\C(=O)N1CCOCC1 ZINC000104043758 567915791 /nfs/dbraw/zinc/91/57/91/567915791.db2.gz ZKTMWLJUTZNGCI-KHPPLWFESA-N 0 0 267.413 3.542 40 30 in-vitro CHEBRN CC[C@@H](C)n1c(C#N)cc(N)c1Cc1ccc(C)cc1 ZINC000225852651 567929053 /nfs/dbraw/zinc/92/90/53/567929053.db2.gz BTVCAVVRXOCDNK-CYBMUJFWSA-N 0 0 267.376 3.812 40 30 CHEBRN CC[C@H](C)n1c(C#N)cc(N)c1Cc1cccc(C)c1 ZINC000225852705 567929177 /nfs/dbraw/zinc/92/91/77/567929177.db2.gz UVUAILXWSUSQMF-ZDUSSCGKSA-N 0 0 267.376 3.812 40 30 CHEBRN COc1ccc(O)c(/C=N/c2ccc(C)cc2C)c1 ZINC000000293416 567931293 /nfs/dbraw/zinc/93/12/93/567931293.db2.gz RAUYCOWXMYREHC-LICLKQGHSA-N 0 0 255.317 3.768 40 30 CHEBRN N#Cc1ccccc1Nc1cc(Cl)nc(C(F)(F)F)n1 ZINC000236115258 567931849 /nfs/dbraw/zinc/93/18/49/567931849.db2.gz DEXNTTFXBODGMX-UHFFFAOYSA-N 0 0 298.655 3.764 40 30 CHEBRN Cn1cc(C=C2C(=O)c3ccccc3C2=O)c2ccccc21 ZINC000408806570 567933069 /nfs/dbraw/zinc/93/30/69/567933069.db2.gz BIGSGUICONHDDD-UHFFFAOYSA-N 0 0 287.318 3.641 40 30 CHEBRN CCn1cccc1/C=N/c1cc(Cl)ccc1OC ZINC000408933024 567933459 /nfs/dbraw/zinc/93/34/59/567933459.db2.gz GSODVUIBPRBGEJ-MHWRWJLKSA-N 0 0 262.740 3.921 40 30 CHEBRN CCn1cccc1/C=N/c1ccc(Cl)c(C(=O)OC)c1 ZINC000408940700 567933736 /nfs/dbraw/zinc/93/37/36/567933736.db2.gz VHYSSVADLDVELM-LICLKQGHSA-N 0 0 290.750 3.699 40 30 CHEBRN CCOc1cc(/C=N/c2oc(C)c(C)c2C#N)ccc1OC ZINC000408919242 567933746 /nfs/dbraw/zinc/93/37/46/567933746.db2.gz VEOXWPIPTCOURG-VXLYETTFSA-N 0 0 298.342 3.926 40 30 CHEBRN CCn1c(C)cc(/C=N\c2ccc(OC)cc2)c1C ZINC000409109078 567933958 /nfs/dbraw/zinc/93/39/58/567933958.db2.gz XMBYVFKHHJYYQZ-BOPFTXTBSA-N 0 0 256.349 3.884 40 30 CHEBRN C#CCOc1cccc(CNc2cc(C)ccc2C)c1 ZINC000409121626 567934490 /nfs/dbraw/zinc/93/44/90/567934490.db2.gz ZAOLJRXDQVFFGX-UHFFFAOYSA-N 0 0 265.356 3.928 40 30 CHEBRN O=C(C1=C(O)C(=Cc2ccccc2)CC1)C(F)(F)F ZINC000409342571 567935152 /nfs/dbraw/zinc/93/51/52/567935152.db2.gz GJHDQTBHQTWUJF-HYTQODBISA-N 0 0 268.234 3.807 40 30 CHEBRN Cc1ccc(/N=C/c2ccc(N3CCOCC3)cc2)cc1C ZINC000000498933 567936332 /nfs/dbraw/zinc/93/63/32/567936332.db2.gz SFWVVCUPAQVBMQ-XSFVSMFZSA-N 0 0 294.398 3.891 40 30 CHEBRN CCOc1ccc(/N=C/c2ccc(O)c(OC)c2)cc1 ZINC000000575522 567936567 /nfs/dbraw/zinc/93/65/67/567936567.db2.gz LVJQBJZMOOPMDO-GZTJUZNOSA-N 0 0 271.316 3.550 40 30 CHEBRN COc1cccc(C(=O)C=CNc2ccccc2F)c1 ZINC000006407196 567938488 /nfs/dbraw/zinc/93/84/88/567938488.db2.gz RTSZPKGZYICLRQ-MDZDMXLPSA-N 0 0 271.291 3.643 40 30 CHEBRN Cc1cc(/C=N\c2ccc(N(C)C)cc2)cc(C)c1O ZINC000110185611 567939189 /nfs/dbraw/zinc/93/91/89/567939189.db2.gz ODLXQLNMTJOHSE-WQRHYEAKSA-N 0 0 268.360 3.826 40 30 CHEBRN CC(C)c1ccc([C@H](OC[C@@H]2CO2)C(F)(F)F)cc1 ZINC000095096045 567940976 /nfs/dbraw/zinc/94/09/76/567940976.db2.gz FTHDJDLLFDZAGL-STQMWFEESA-N 0 0 274.282 3.829 40 30 CHEBRN C=CCOc1cccc(NC(=O)/C=C/c2ccccc2)c1 ZINC000014783724 567943485 /nfs/dbraw/zinc/94/34/85/567943485.db2.gz NNLAVTRXRZWXTO-VAWYXSNFSA-N 0 0 279.339 3.903 40 30 CHEBRN CCCC(O)(C#CC(O)(CCC)CCC)CCC ZINC000001651971 567945862 /nfs/dbraw/zinc/94/58/62/567945862.db2.gz DYFAWJHYTBCXEY-UHFFFAOYSA-N 0 0 254.414 3.652 40 30 CHEBRN Cc1ccc(/C=C2\C(=O)ON=C2c2ccc(Cl)cc2)o1 ZINC000059483057 567956103 /nfs/dbraw/zinc/95/61/03/567956103.db2.gz JAWLGGPYYTVRHW-JYRVWZFOSA-N 0 0 287.702 3.586 40 30 CHEBRN CCCCCCCC(=O)OCCC[C@@H]1CCCO1 ZINC000100295334 570266527 /nfs/dbraw/zinc/26/65/27/570266527.db2.gz KVUNWOCBMHOMRS-AWEZNQCLSA-N 0 0 256.386 3.849 40 30 CHEBRN Cc1cccc(NC(=O)ON=C(Cl)C(C)C)c1 ZINC000073351590 570271889 /nfs/dbraw/zinc/27/18/89/570271889.db2.gz JDHTWBLVIOBGGM-PTNGSMBKSA-N 0 0 254.717 3.752 40 30 CHEBRN Cc1ccccc1Oc1c(N)cc(C#N)n1CC(C)C ZINC000225879192 570272915 /nfs/dbraw/zinc/27/29/15/570272915.db2.gz OLUNOERCLQVJBW-UHFFFAOYSA-N 0 0 269.348 3.699 40 30 CHEBRN C=CCOc1ccc(NC(=O)COc2ccccc2C)cc1 ZINC000014039173 570286207 /nfs/dbraw/zinc/28/62/07/570286207.db2.gz MBQUFSSLTIQJDS-UHFFFAOYSA-N 0 0 297.354 3.577 40 30 CHEBRN CC(C)(C)OC(=O)n1ccc2c1cccc2C1(C#N)CC1 ZINC000575628871 570350173 /nfs/dbraw/zinc/35/01/73/570350173.db2.gz DZRJPEVNBYXECE-UHFFFAOYSA-N 0 0 282.343 3.980 40 30 CHEBRN COc1ccc(C)cc1NC=C1CCCCCC1=O ZINC000006626986 570381548 /nfs/dbraw/zinc/38/15/48/570381548.db2.gz KCQSYCCOCPDVHU-ACCUITESSA-N 0 0 259.349 3.833 40 30 CHEBRN CCCOc1c(C#N)cc(C(C)(C)C)cc1[N+](=O)[O-] ZINC000225293322 570391122 /nfs/dbraw/zinc/39/11/22/570391122.db2.gz PWOIUZJRLUUMSA-UHFFFAOYSA-N 0 0 262.309 3.553 40 30 CHEBRN C=CCNc1ncc(-c2ccco2)c(-c2ccco2)n1 ZINC000012253441 1125486640 /nfs/dbraw/zinc/48/66/40/1125486640.db2.gz KZQSBIARAYZINE-UHFFFAOYSA-N 0 0 267.288 3.595 40 30 CHEBRN C[C@@]12CC[C@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@H]1CC[C@]2(C)O ZINC000306122888 1122992121 /nfs/dbraw/zinc/99/21/21/1122992121.db2.gz ZXSWTMLNIIZPET-UIWVKPTASA-N 0 0 288.431 3.879 40 30 CHEBRN O=C(/C=C/c1ccc(-c2cc(Cl)ccc2Cl)o1)NO ZINC000226290688 1123215194 /nfs/dbraw/zinc/21/51/94/1123215194.db2.gz ZRISZUJANFWDRI-ZZXKWVIFSA-N 0 0 298.125 3.772 40 30 CHEBRN O=C(C=CNc1ccc(F)c(F)c1)c1ccccc1 ZINC000017087098 230371821 /nfs/dbraw/zinc/37/18/21/230371821.db2.gz ASSOYXFWIPMIRO-CMDGGOBGSA-N 0 0 259.255 3.773 40 30 CHEBRN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@H]2O ZINC000004073879 230368559 /nfs/dbraw/zinc/36/85/59/230368559.db2.gz RSIHSRDYCUFFLA-KZYORJDKSA-N 0 0 286.415 3.655 40 30 biogenic,in-vitro CHEBRN CCn1c(C)cc(/C=N\c2cccc([N+](=O)[O-])c2)c1C ZINC000409121890 230412379 /nfs/dbraw/zinc/41/23/79/230412379.db2.gz YZWLUEPAMCZPOC-YBEGLDIGSA-N 0 0 271.320 3.784 40 30 CHEBRN FC(F)Oc1ccc(/N=C2\SC[C@H]3CCCCN23)cc1 ZINC000102607230 185782636 /nfs/dbraw/zinc/78/26/36/185782636.db2.gz XFWMSFHUQYHVCQ-YOEHMKRZSA-N 0 0 298.358 3.877 40 30 CHEBRN O=C1C=C[C@@H]2C(=C1)Oc1cc(O)ccc1[C@H]2c1ccccc1 ZINC000104972757 186036834 /nfs/dbraw/zinc/03/68/34/186036834.db2.gz FXSRPTAPRMNVJN-BEFAXECRSA-N 0 0 290.318 3.556 40 30 CHEBRN COc1cccc([C@H](/C(Cl)=N/O)c2ccccc2)c1 ZINC000108078700 186203279 /nfs/dbraw/zinc/20/32/79/186203279.db2.gz LAKHZIYZYGYFFX-XEVXXXDWSA-N 0 0 275.735 3.854 40 30 CHEBRN N#Cc1ccc(Cc2ccco2)n1Cc1ccc(F)cc1 ZINC000226031748 189768382 /nfs/dbraw/zinc/76/83/82/189768382.db2.gz KBVCNRGHKRBYCL-UHFFFAOYSA-N 0 0 280.302 3.731 40 30 CHEBRN CCn1c2ccccc2nc1/N=C/c1cccc(OC)c1O ZINC000000266222 169592057 /nfs/dbraw/zinc/59/20/57/169592057.db2.gz AYVLHANUMQYXOU-WOJGMQOQSA-N 0 0 295.342 3.521 40 30 CHEBRN C/C(=N\OCC(=O)Nc1c(C)cccc1C)c1ccccc1 ZINC000005603863 256776601 /nfs/dbraw/zinc/77/66/01/256776601.db2.gz ANPHKXTXQCEYCS-HMMYKYKNSA-N 0 0 296.370 3.683 40 30 CHEBRN C=CCOc1cccc(NC(=S)NCCCCC)c1 ZINC000225378992 130810811 /nfs/dbraw/zinc/81/08/11/130810811.db2.gz JECXZUONYYCZAD-UHFFFAOYSA-N 0 0 278.421 3.728 40 30 CHEBRN O=C(C1=C(O)C(=Cc2ccccc2)CCC1)C(F)(F)F ZINC000002833094 169836127 /nfs/dbraw/zinc/83/61/27/169836127.db2.gz SGWBMTTZEOAUDY-UCQJPZFISA-N 0 0 282.261 3.571 40 30 CHEBRN C=CCO[C@@]1(C#Cc2ccccc2)Cc2ccccc21 ZINC000003847744 169916246 /nfs/dbraw/zinc/91/62/46/169916246.db2.gz MPDRAEUSYLIEHX-IBGZPJMESA-N 0 0 260.336 3.692 40 30 CHEBRN COc1ccc(/N=C(\C)c2cc3ccccc3oc2=O)cc1 ZINC000004701597 170001377 /nfs/dbraw/zinc/00/13/77/170001377.db2.gz ZTCSDAOCIKVGNF-XDHOZWIPSA-N 0 0 293.322 3.942 40 30 CHEBRN O=[N+]([O-])c1ccc(/N=C/c2c[nH]c3ccccc23)cc1 ZINC000004713984 170004319 /nfs/dbraw/zinc/00/43/19/170004319.db2.gz HCEQQBGGYWDSEA-CXUHLZMHSA-N 0 0 265.272 3.827 40 30 CHEBRN C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)NCc1ccc(F)cc1)C2 ZINC000004808485 170020612 /nfs/dbraw/zinc/02/06/12/170020612.db2.gz LHHDXTQGDGBFKR-KSSFIOAISA-N 0 0 287.378 3.824 40 30 CHEBRN Cc1cccc2c(C)cc(NN=Cc3cccnc3)nc12 ZINC000005006918 170054354 /nfs/dbraw/zinc/05/43/54/170054354.db2.gz DHLAUMKTALKEAZ-YBFXNURJSA-N 0 0 276.343 3.693 40 30 CHEBRN Cc1cc(CC#N)c(C)c2[nH]c3c(c21)C[C@@H](C)CC3 ZINC000005328005 170085953 /nfs/dbraw/zinc/08/59/53/170085953.db2.gz ZLFLHZVSCHEIIN-JTQLQIEISA-N 0 0 252.361 3.976 40 30 CHEBRN COc1cccc(C=NN=c2[nH]c3ccccc3s2)c1 ZINC000005352262 170088687 /nfs/dbraw/zinc/08/86/87/170088687.db2.gz DAZJIYVWCMJULT-MHWRWJLKSA-N 0 0 283.356 3.751 40 30 CHEBRN CCN(CC)C(=S)S[C@@H]1CCCCCC/C1=N\O ZINC000005452950 170100318 /nfs/dbraw/zinc/10/03/18/170100318.db2.gz QBMYRHXINIHCCU-SLQMCABGSA-N 0 0 288.482 3.899 40 30 CHEBRN Cc1ccc2[nH]c3nc(N=NC4CCCCC4)nnc3c2c1 ZINC000005519274 170107667 /nfs/dbraw/zinc/10/76/67/170107667.db2.gz SYBXTKAZMJVGPL-UHFFFAOYSA-N 0 0 294.362 3.547 40 30 CHEBRN O=C1c2ccc(O)cc2S/C1=C\c1ccccc1 ZINC000005553413 170112351 /nfs/dbraw/zinc/11/23/51/170112351.db2.gz ACZMNPBZLRCLGZ-ZSOIEALJSA-N 0 0 254.310 3.722 40 30 CHEBRN N#C[C@@H]1c2ccccc2C=CN1C(=O)CCc1ccccc1 ZINC000005900056 170152461 /nfs/dbraw/zinc/15/24/61/170152461.db2.gz KKAJEELYXYAAKV-GOSISDBHSA-N 0 0 288.350 3.697 40 30 CHEBRN FC(F)(F)c1ccc(NN=Cc2cccnc2)cc1 ZINC000006225993 170183771 /nfs/dbraw/zinc/18/37/71/170183771.db2.gz AJAJKJWBEKGHAD-GIJQJNRQSA-N 0 0 265.238 3.546 40 30 CHEBRN Clc1ccc(NN=Cc2ccccn2)c(Cl)c1 ZINC000006283672 170188382 /nfs/dbraw/zinc/18/83/82/170188382.db2.gz AQDNSABYHDINLN-LZYBPNLTSA-N 0 0 266.131 3.834 40 30 CHEBRN C/C(=N\NC(=S)NC1CCCCC1)c1ccc(C)cc1 ZINC000006299159 170189460 /nfs/dbraw/zinc/18/94/60/170189460.db2.gz DHVLPLBQLIHCEY-QGOAFFKASA-N 0 0 289.448 3.516 40 30 CHEBRN C[C@@]1(O)CC[C@H]2[C@H]3CCC4=CC(=O)C[C@@]4(C)[C@@H]3CC[C@]21C ZINC000006468620 170203542 /nfs/dbraw/zinc/20/35/42/170203542.db2.gz WAVAWRNIAQZTBO-PKRLLGJHSA-N 0 0 288.431 3.879 40 30 CHEBRN CC(=O)C=C(C)Nc1cccc2c1c(C)c(C)n2C ZINC000006659145 170223211 /nfs/dbraw/zinc/22/32/11/170223211.db2.gz AELUDRFVEDGFMS-MDZDMXLPSA-N 0 0 256.349 3.700 40 30 CHEBRN N#CCC(=O)NC1CCCCCCCCCCC1 ZINC000006691855 170226613 /nfs/dbraw/zinc/22/66/13/170226613.db2.gz HNEVAEYGGPPJSZ-UHFFFAOYSA-N 0 0 250.386 3.690 40 30 CHEBRN COc1ccc(C(=O)/C=C/c2cccc(C)c2)cc1OC ZINC000007744420 170300100 /nfs/dbraw/zinc/30/01/00/170300100.db2.gz IYSXHUBQWCALEV-VQHVLOKHSA-N 0 0 282.339 3.908 40 30 CHEBRN N#Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1 ZINC000007855743 170305405 /nfs/dbraw/zinc/30/54/05/170305405.db2.gz KNQPFCHTSMQQEY-UHFFFAOYSA-N 0 0 288.690 3.699 40 30 CHEBRN CCOC(=O)C(Cl)=NNc1ccc(Cl)cc1Cl ZINC000008383126 170334171 /nfs/dbraw/zinc/33/41/71/170334171.db2.gz MTWAKBYVMJYUSU-OQLLNIDSSA-N 0 0 295.553 3.521 40 30 CHEBRN CC(C)(C)OC(=O)N[C@@H](C#N)c1ccc2ccccc2c1 ZINC000012357229 170478538 /nfs/dbraw/zinc/47/85/38/170478538.db2.gz ICHKUDGUKQGXJT-HNNXBMFYSA-N 0 0 282.343 3.929 40 30 CHEBRN Cc1ccc(C=NN=c2[nH]c3ccccc3s2)o1 ZINC000013136297 170535336 /nfs/dbraw/zinc/53/53/36/170535336.db2.gz LTXDTWKNTWLFTN-ZSOIEALJSA-N 0 0 257.318 3.644 40 30 CHEBRN CCc1ccc(NC(=S)NCc2cccnc2)cc1 ZINC000013659061 170574567 /nfs/dbraw/zinc/57/45/67/170574567.db2.gz CRGIDNQOLXFIPN-UHFFFAOYSA-N 0 0 271.389 3.542 40 30 CHEBRN Cc1ccc(C(=O)N=C2C=C(C)C(=O)C(Cl)=C2C)cc1 ZINC000016779935 170712452 /nfs/dbraw/zinc/71/24/52/170712452.db2.gz YBMRIUQQRVNZNP-QGOAFFKASA-N 0 0 287.746 3.618 40 30 CHEBRN CC1=C/C(=N/NC(=S)Nc2cc(C)ccc2C)CC1 ZINC000021742890 171321475 /nfs/dbraw/zinc/32/14/75/171321475.db2.gz PZGSMRKQVBEKJV-GHRIWEEISA-N 0 0 273.405 3.686 40 30 CHEBRN Cc1ccc(CNc2oc(C(C)(C)C)nc2C#N)cc1 ZINC000026841304 171501008 /nfs/dbraw/zinc/50/10/08/171501008.db2.gz NAWYLDQVFKHSKH-UHFFFAOYSA-N 0 0 269.348 3.764 40 30 CHEBRN CC(=CC(=O)c1cccnc1)Nc1cc(C)ccc1C ZINC000032100650 171697317 /nfs/dbraw/zinc/69/73/17/171697317.db2.gz DWOOZYXYPILSST-GXDHUFHOSA-N 0 0 266.344 3.897 40 30 CHEBRN CC(=CC(=O)c1cccnc1)Nc1ccc(Cl)cc1 ZINC000032100611 171697340 /nfs/dbraw/zinc/69/73/40/171697340.db2.gz YCFMLWZXJRBIKE-PKNBQFBNSA-N 0 0 272.735 3.934 40 30 CHEBRN COc1ccccc1/C=C/C(=O)c1ccccc1C ZINC000071977128 176307007 /nfs/dbraw/zinc/30/70/07/176307007.db2.gz QZZCRXRXEHQASI-VAWYXSNFSA-N 0 0 252.313 3.900 40 30 CHEBRN CCCCCCCC(=O)OCc1ccc2c(c1)OCO2 ZINC000001608731 260006090 /nfs/dbraw/zinc/00/60/90/260006090.db2.gz HPVDMDDAMZLMNO-UHFFFAOYSA-N 0 0 278.348 3.819 40 30 CHEBRN Cc1cc(/N=C/c2cccn2C)ccc1Br ZINC000409101668 261136746 /nfs/dbraw/zinc/13/67/46/261136746.db2.gz XBDFYSXFMWKEFB-OQLLNIDSSA-N 0 0 277.165 3.847 40 30 CHEBRN C#CCOc1ccc(CNc2ccccc2)cc1Cl ZINC000409116906 261137993 /nfs/dbraw/zinc/13/79/93/261137993.db2.gz MQNCKCFVPBLANN-UHFFFAOYSA-N 0 0 271.747 3.964 40 30 CHEBRN C#CCOc1ccc(CNc2cccc(C)c2C)cc1 ZINC000409115529 261139903 /nfs/dbraw/zinc/13/99/03/261139903.db2.gz JOOAYIYNKXQKCY-UHFFFAOYSA-N 0 0 265.356 3.928 40 30 CHEBRN CC(C)N=Nc1nc2cc(Cl)c(Cl)cc2[nH]1 ZINC000255188276 261353339 /nfs/dbraw/zinc/35/33/39/261353339.db2.gz JGRSSCCQBJXPNR-UHFFFAOYSA-N 0 0 257.124 3.677 40 30 CHEBRN N#CCCN(C(=S)NC1CCCCC1)c1ccccc1 ZINC000016487755 262046032 /nfs/dbraw/zinc/04/60/32/262046032.db2.gz KTGQNLKWTANSCN-UHFFFAOYSA-N 0 0 287.432 3.614 40 30 CHEBRN C[C@@]12CC[C@@H]3[C@H](C=CC4=CC(=O)CC[C@@]43C)[C@H]1CCC2=O ZINC000257346322 333186507 /nfs/dbraw/zinc/18/65/07/333186507.db2.gz YEWSFUFGMDJFFG-LLLOQXOTSA-N 0 0 284.399 3.863 40 30 CHEBRN CCOc1ccc(/C=N/OC(=O)/C=C\c2ccccc2)cc1 ZINC000015922350 520854884 /nfs/dbraw/zinc/85/48/84/520854884.db2.gz JCUUFOJYTJIZBH-JWQZUCLUSA-N 0 0 295.338 3.676 40 30 biogenic,in-vitro CHEBRN C=CCNC(=O)/C(=C/c1ccc(OC)cc1)c1ccccc1 ZINC000408921974 526521190 /nfs/dbraw/zinc/52/11/90/526521190.db2.gz NCVOLIIEYDIMQU-NBVRZTHBSA-N 0 0 293.366 3.538 40 30 CHEBRN C=CCCCCCCCCC1OCC(C)([N+](=O)[O-])CO1 ZINC000001589807 527113169 /nfs/dbraw/zinc/11/31/69/527113169.db2.gz NHLJWEPPPHTLEQ-UHFFFAOYSA-N 0 0 285.384 3.702 40 30 CHEBRN CCCCCCCCCCCCNC(=O)C(=O)NC(C)C ZINC000105517349 528123254 /nfs/dbraw/zinc/12/32/54/528123254.db2.gz GWGCAOXPGQZGAH-UHFFFAOYSA-N 0 0 298.471 3.548 40 30 CHEBRN CCCCCCCCC[C@H]1OC[C@@H](COCC)O1 ZINC000001676086 528128176 /nfs/dbraw/zinc/12/81/76/528128176.db2.gz MLLVLMAYMFVOSY-CABCVRRESA-N 0 0 258.402 3.905 40 30 CHEBRN CCCCN(c1ccccc1)[C@@H]1/C(=N\O)[C@H]2CC[C@@H]1C2 ZINC000100971176 528448657 /nfs/dbraw/zinc/44/86/57/528448657.db2.gz QDDCLHDWKZETIW-NJFKYAKCSA-N 0 0 272.392 3.922 40 30 CHEBRN CCCCCCC/C(=N\O)c1ccc(OC)cc1O ZINC000100925720 567913988 /nfs/dbraw/zinc/91/39/88/567913988.db2.gz LKNJWWRJHNTOAA-JQIJEIRASA-N 0 0 265.353 3.940 40 30 CHEBRN CCOc1ccc(N=Cc2ccc(N(C)C)cc2)cc1 ZINC000254508645 566834644 /nfs/dbraw/zinc/83/46/44/566834644.db2.gz ULZYQFCXFXYXBU-UHFFFAOYSA-N 0 0 268.360 3.902 40 30 CHEBRN C=CCn1nc(-c2ccccc2)c(-c2ccccc2)n1 ZINC000001570767 566900375 /nfs/dbraw/zinc/90/03/75/566900375.db2.gz HXDLYZNPHBYIHW-UHFFFAOYSA-N 0 0 261.328 3.798 40 30 CHEBRN C=CCOC(=O)c1ccc(OCc2cccc(F)c2)cc1 ZINC000216807586 566931152 /nfs/dbraw/zinc/93/11/52/566931152.db2.gz DWJFDYQTXULEPY-UHFFFAOYSA-N 0 0 286.302 3.748 40 30 CHEBRN CC1=NC(=N)S/C1=N/Nc1cccc2ccccc21 ZINC000103450061 566958885 /nfs/dbraw/zinc/95/88/85/566958885.db2.gz PMXWWVPWYMZOBD-NLVWDDRHSA-N 0 0 268.345 3.708 40 30 CHEBRN O=C(c1ccc(C(F)(F)F)cc1F)C(F)(F)F ZINC000169096401 566964793 /nfs/dbraw/zinc/96/47/93/566964793.db2.gz LQUBTWYHSXPTNU-UHFFFAOYSA-N 0 0 260.108 3.590 40 30 CHEBRN CC(=NN=c1cc(C)c2ccccc2[nH]1)c1ccccn1 ZINC000017127129 567033525 /nfs/dbraw/zinc/03/35/25/567033525.db2.gz CVDUGZRMCGEUJY-MOSHPQCFSA-N 0 0 276.343 3.774 40 30 CHEBRN C=CCOC(=O)c1cc(-n2cccc2)ccc1N(CC)CC ZINC000226279158 567041343 /nfs/dbraw/zinc/04/13/43/567041343.db2.gz ZSJYHFITCDIGLT-UHFFFAOYSA-N 0 0 298.386 3.666 40 30 CHEBRN O=[N+]([O-])c1ccc(Cl)c(/C=N\c2cccc(O)c2)c1 ZINC000107972773 567095391 /nfs/dbraw/zinc/09/53/91/567095391.db2.gz OWDNKOVJKWLHOK-NVNXTCNLSA-N 0 0 276.679 3.704 40 30 CHEBRN O=C(C=CNc1ccc(F)c(F)c1)c1ccc(F)cc1 ZINC000033474592 567096256 /nfs/dbraw/zinc/09/62/56/567096256.db2.gz LIFMPPMWSRAEGZ-BQYQJAHWSA-N 0 0 277.245 3.912 40 30 CHEBRN CCCCCCCCCCCC(=O)N1CCN(C)CC1 ZINC000108908440 567106317 /nfs/dbraw/zinc/10/63/17/567106317.db2.gz VTHOJYBUFURZLQ-UHFFFAOYSA-N 0 0 282.472 3.681 40 30 CHEBRN CCSc1nc(OCc2ccccc2)cc(C)c1C#N ZINC000095117477 567128781 /nfs/dbraw/zinc/12/87/81/567128781.db2.gz RKAZDBNEAKOESC-UHFFFAOYSA-N 0 0 284.384 3.953 40 30 CHEBRN CCCn1c(C#N)cc(N)c1Oc1ccc(Cl)cc1 ZINC000225882098 567147987 /nfs/dbraw/zinc/14/79/87/567147987.db2.gz WSBVVWQMYJAFED-UHFFFAOYSA-N 0 0 275.739 3.798 40 30 CHEBRN CN(C)c1ccc(/C=N/c2nonc2-c2ccccc2)cc1 ZINC000000297102 567824144 /nfs/dbraw/zinc/82/41/44/567824144.db2.gz IIGXJPKONUZBLQ-LDADJPATSA-N 0 0 292.342 3.553 40 30 CHEBRN COc1cc(C)c(/C=N/c2ccc(C#N)cc2)cc1OC ZINC000408548385 567849089 /nfs/dbraw/zinc/84/90/89/567849089.db2.gz HJYGOIVWDNSFBB-YBFXNURJSA-N 0 0 280.327 3.635 40 30 CHEBRN COc1ccccc1/C=C\C(=O)/C=C/c1ccccc1O ZINC000013152255 567865384 /nfs/dbraw/zinc/86/53/84/567865384.db2.gz RNDFIDUOVAGOQF-FAEGWCMCSA-N 0 0 280.323 3.697 40 30 CHEBRN C(=N/CCC/N=C/c1cccs1)\c1cccs1 ZINC000016430448 567872736 /nfs/dbraw/zinc/87/27/36/567872736.db2.gz COHJKDOGEBXGEO-WFYKWJGLSA-N 0 0 262.403 3.738 40 30 CHEBRN N#C[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1 ZINC000016890084 567873925 /nfs/dbraw/zinc/87/39/25/567873925.db2.gz FMKLILXYVWBJCG-AWEZNQCLSA-N 0 0 255.704 3.830 40 30 CHEBRN Cc1nccn1[C@H](/C(=N/O)c1ccccc1)c1ccccc1 ZINC000017022412 567874453 /nfs/dbraw/zinc/87/44/53/567874453.db2.gz HWPPYMYFINLSSO-ONZPZFSWSA-N 0 0 291.354 3.659 40 30 CHEBRN CCCCCC(C)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000017158836 567874840 /nfs/dbraw/zinc/87/48/40/567874840.db2.gz KTYJXSWYTPRVIA-UVTDQMKNSA-N 0 0 294.311 3.871 40 30 CHEBRN O=[N+]([O-])C(C=Nc1ccccc1)=CNc1ccccc1 ZINC000017222847 567875174 /nfs/dbraw/zinc/87/51/74/567875174.db2.gz JRILXDXGEUHSAS-AJGWWKNYSA-N 0 0 267.288 3.619 40 30 CHEBRN CC(CC(=O)c1ccc(C)cc1)=Nc1cc(C)ccn1 ZINC000032100418 567885565 /nfs/dbraw/zinc/88/55/65/567885565.db2.gz GMCZRXOMLSHWLC-SDNWHVSQSA-N 0 0 266.344 3.897 40 30 CHEBRN Oc1ccc(Br)cc1/C=N\C1CCCCC1 ZINC000100236874 567912508 /nfs/dbraw/zinc/91/25/08/567912508.db2.gz PFZHELSOOJVETI-DHDCSXOGSA-N 0 0 282.181 3.906 40 30 CHEBRN CC(=CNc1ccccc1)C(=O)C#Cc1ccccc1 ZINC000100955164 567914361 /nfs/dbraw/zinc/91/43/61/567914361.db2.gz UQASYRQFZVOAFM-CCEZHUSRSA-N 0 0 261.324 3.623 40 30 CHEBRN Cc1cc(N)c(/N=C\c2ccccc2[N+](=O)[O-])cc1C ZINC000104115637 567916056 /nfs/dbraw/zinc/91/60/56/567916056.db2.gz RZIDKTXHOOVSET-MFOYZWKCSA-N 0 0 269.304 3.544 40 30 CHEBRN O=[N+]([O-])C1=C(Nc2cccc(Cl)c2)CCCC1 ZINC000104194007 567916356 /nfs/dbraw/zinc/91/63/56/567916356.db2.gz QAMKGOKFLRZGTL-POKNLVKOSA-N 0 0 252.701 3.632 40 30 CHEBRN CC(C)([C@@H](/N=C\c1ccccc1)c1ccccc1)[N+](=O)[O-] ZINC000104265290 567916630 /nfs/dbraw/zinc/91/66/30/567916630.db2.gz VUWLSWFMDQPKIE-CQUHBBLWSA-N 0 0 282.343 3.902 40 30 CHEBRN N#Cc1cn(Cc2cccc(F)c2)c2ccccc12 ZINC000084859814 567917118 /nfs/dbraw/zinc/91/71/18/567917118.db2.gz DEUBXSQIORACAV-UHFFFAOYSA-N 0 0 250.276 3.700 40 30 CHEBRN CC(C)CCc1c(N)cc(C#N)n1Cc1ccccc1 ZINC000225853879 567929049 /nfs/dbraw/zinc/92/90/49/567929049.db2.gz IMWWMGFHMYGOPA-UHFFFAOYSA-N 0 0 267.376 3.579 40 30 CHEBRN C=CC[C@@H](c1ccccc1)N(C(C)=O)c1ccco1 ZINC000000355880 567929585 /nfs/dbraw/zinc/92/95/85/567929585.db2.gz KWAXAMVLUTXYKN-HNNXBMFYSA-N 0 0 255.317 3.950 40 30 CHEBRN CCc1ccccc1NC(=O)[C@H](C#N)Cc1cccs1 ZINC000000419693 567929722 /nfs/dbraw/zinc/92/97/22/567929722.db2.gz UYJAVGIYKJRBDG-ZDUSSCGKSA-N 0 0 284.384 3.631 40 30 CHEBRN O=[N+]([O-])c1ccc(N=NC=CCc2ccccc2)cc1 ZINC000169497853 567930007 /nfs/dbraw/zinc/93/00/07/567930007.db2.gz INFBWRBRXAPTDK-RYWHRAMASA-N 0 0 267.288 3.706 40 30 CHEBRN CC(C)(C)[C@H]1C[C@@H](C(C)(C)C)C(=O)C([N+]#N)=C1[O-] ZINC000137156065 567931300 /nfs/dbraw/zinc/93/13/00/567931300.db2.gz YJPAXEHZSANGLT-DTORHVGOSA-O 0 0 251.350 3.906 40 30 CHEBRN Cc1ccc(NC2=CC(=O)C[C@H](c3ccccc3)C2)nc1 ZINC000409002474 567933792 /nfs/dbraw/zinc/93/37/92/567933792.db2.gz NRABXXQJFLLWLL-OAHLLOKOSA-N 0 0 278.355 3.833 40 30 CHEBRN CCOc1cc2c(cc1/C=N\c1cccc(OC)c1)OCO2 ZINC000409098159 567933964 /nfs/dbraw/zinc/93/39/64/567933964.db2.gz NQVZOCFXQLOTAG-ZDLGFXPLSA-N 0 0 299.326 3.573 40 30 CHEBRN C=CCNC(=S)Nc1ccc2cc3ccccc3nc2c1 ZINC000409189996 567934605 /nfs/dbraw/zinc/93/46/05/567934605.db2.gz PMHBUGQKVFKJJO-UHFFFAOYSA-N 0 0 293.395 3.860 40 30 CHEBRN Cc1cc(/C=N\c2cccc(O)c2)c(C)n1-c1ccccn1 ZINC000409241338 567934642 /nfs/dbraw/zinc/93/46/42/567934642.db2.gz RIQYVLGNDGRFQQ-NDENLUEZSA-N 0 0 291.354 3.945 40 30 CHEBRN CC(=CC(=O)c1ccc(C)o1)Nc1ccc(C)cc1O ZINC000409357302 567935192 /nfs/dbraw/zinc/93/51/92/567935192.db2.gz IMYLUGSOAILCQX-PKNBQFBNSA-N 0 0 271.316 3.801 40 30 CHEBRN COc1ccc(NC(C)=CC(=O)c2ccc(C)o2)cc1 ZINC000409349908 567935215 /nfs/dbraw/zinc/93/52/15/567935215.db2.gz VGAOIOIDKPDZSB-ZHACJKMWSA-N 0 0 271.316 3.795 40 30 CHEBRN Cc1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000000293252 567935934 /nfs/dbraw/zinc/93/59/34/567935934.db2.gz DWTNFZXPLQDVMW-MHWRWJLKSA-N 0 0 254.289 3.962 40 30 CHEBRN CCOc1cc(/C=N/c2ccc(OC)cc2)ccc1O ZINC000000575680 567936541 /nfs/dbraw/zinc/93/65/41/567936541.db2.gz HALDHAKNUCRBRK-GZTJUZNOSA-N 0 0 271.316 3.550 40 30 CHEBRN O=C(C=CNc1ccc(Cl)c([N+](=O)[O-])c1)c1ccco1 ZINC000005997380 567938506 /nfs/dbraw/zinc/93/85/06/567938506.db2.gz LBKNHEKNXXZNHI-AATRIKPKSA-N 0 0 292.678 3.650 40 30 CHEBRN N#Cc1c(N)n(-c2ccc(Cl)cc2)nc1C1CCCC1 ZINC000039954912 567941970 /nfs/dbraw/zinc/94/19/70/567941970.db2.gz FRCKUZZKRRBPNJ-UHFFFAOYSA-N 0 0 286.766 3.637 40 30 CHEBRN C=CCOc1cccc(NC(=O)CSc2ccccc2)c1 ZINC000055722889 567944260 /nfs/dbraw/zinc/94/42/60/567944260.db2.gz RYOKNECHSUXAIQ-UHFFFAOYSA-N 0 0 299.395 3.982 40 30 CHEBRN CCOc1cccc(NC=C2C[C@@H](C)CCC2=O)c1 ZINC000006712860 567948025 /nfs/dbraw/zinc/94/80/25/567948025.db2.gz TWOOTHBQNUCZIQ-OWRWYXLESA-N 0 0 259.349 3.770 40 30 CHEBRN CC(C)Cc1c(N)cc(C#N)n1Cc1ccccc1Cl ZINC000225854074 567955096 /nfs/dbraw/zinc/95/50/96/567955096.db2.gz NJVWIOKRYNBRHE-UHFFFAOYSA-N 0 0 287.794 3.842 40 30 CHEBRN CCCCCn1c(C#N)cc(N)c1N1C[C@H](C)C[C@@H](C)C1 ZINC000225867398 567955311 /nfs/dbraw/zinc/95/53/11/567955311.db2.gz KUMNBYSQBXCBSP-ZIAGYGMSSA-N 0 0 288.439 3.614 40 30 CHEBRN C[C@@H]1C[C@H](C)CN(c2c(N)cc(C#N)n2C2CCCC2)C1 ZINC000225867445 567955396 /nfs/dbraw/zinc/95/53/96/567955396.db2.gz GRBGQWDVIYKXBX-BETUJISGSA-N 0 0 286.423 3.539 40 30 CHEBRN CCn1c2ccccc2nc1NN=Cc1ccc(C)cc1 ZINC000408692125 570217298 /nfs/dbraw/zinc/21/72/98/570217298.db2.gz DXAAGGDFKIXNKC-LDADJPATSA-N 0 0 278.359 3.811 40 30 CHEBRN CCCCCCCCN(CCCC)C(=O)CC(C)=O ZINC000103009611 570260620 /nfs/dbraw/zinc/26/06/20/570260620.db2.gz OSZOCRBNRGIMGI-UHFFFAOYSA-N 0 0 269.429 3.955 40 30 CHEBRN CCc1ccc(/C=C2\C(=O)ON=C2c2ccccc2)s1 ZINC000012413472 570316895 /nfs/dbraw/zinc/31/68/95/570316895.db2.gz XEWJXUKNSBTMOK-UVTDQMKNSA-N 0 0 283.352 3.655 40 30 CHEBRN Cc1c(C#N)c2nc(C)cc(C)n2c1-c1ccccc1 ZINC000001609258 570348491 /nfs/dbraw/zinc/34/84/91/570348491.db2.gz OYTFNBUBRAHOLB-UHFFFAOYSA-N 0 0 261.328 3.798 40 30 CHEBRN CC(C)(C)OC(=O)n1c2ccccc2cc1C1(C#N)CC1 ZINC000575628852 570350198 /nfs/dbraw/zinc/35/01/98/570350198.db2.gz DJSQLIHNXAAIRU-UHFFFAOYSA-N 0 0 282.343 3.980 40 30 CHEBRN Cc1cccc(/N=C/c2cccc([N+](=O)[O-])c2)c1C ZINC000005419211 570381281 /nfs/dbraw/zinc/38/12/81/570381281.db2.gz JSTMODODEQAZPF-MHWRWJLKSA-N 0 0 254.289 3.962 40 30 CHEBRN C#Cc1cc(C(F)(F)F)nc2c(OCC)cccc12 ZINC000685937353 570389503 /nfs/dbraw/zinc/38/95/03/570389503.db2.gz QHANDRUUHVKKSO-UHFFFAOYSA-N 0 0 265.234 3.634 40 30 CHEBRN N#Cc1cccc(Nc2cc(Cl)nc(C3CC3)n2)c1 ZINC000131540260 570397658 /nfs/dbraw/zinc/39/76/58/570397658.db2.gz NHYLNEHJWMZKHV-UHFFFAOYSA-N 0 0 270.723 3.623 40 30 CHEBRN C=CCOc1ccc(NC(=S)NC(C)(C)CC)cc1 ZINC000225645316 1125481196 /nfs/dbraw/zinc/48/11/96/1125481196.db2.gz HGXFSXBQSFKQPL-UHFFFAOYSA-N 0 0 278.421 3.726 40 30 CHEBRN C=CCOc1ccc(NC(=O)C2(C)CCCC2)cc1 ZINC000225946032 1125483923 /nfs/dbraw/zinc/48/39/23/1125483923.db2.gz BAILQSOBTKZYBX-UHFFFAOYSA-N 0 0 259.349 3.770 40 30 CHEBRN N#Cc1c(N)ncc(-c2ccccc2)c1-c1cccs1 ZINC000408979942 1127762380 /nfs/dbraw/zinc/76/23/80/1127762380.db2.gz OTCCWXLBXBOWOJ-UHFFFAOYSA-N 0 0 277.352 3.761 40 30 CHEBRN Oc1cc2cc(O)c(CCCCCS)cc2cc1O ZINC000228981912 1128180477 /nfs/dbraw/zinc/18/04/77/1128180477.db2.gz GKZWMKBJNDIZBS-UHFFFAOYSA-N 0 0 278.373 3.599 40 30 CHEBRN CC1=Nc2ccccc2C1N=Nc1ccccc1[N+](=O)[O-] ZINC000110476731 1118023832 /nfs/dbraw/zinc/02/38/32/1118023832.db2.gz QMISFTJCGJYWNF-SDXDJHTJSA-N 0 0 280.287 3.517 40 30 CHEBRN N#Cc1cc(C=O)ccc1OC[C@H]1C[C@@H]1c1ccccc1 ZINC000575423156 1124025026 /nfs/dbraw/zinc/02/50/26/1124025026.db2.gz KPOQTOFAWPNLPX-IAGOWNOFSA-N 0 0 277.323 3.553 40 30 CHEBRN N#Cc1c(N)[nH]c2ccc(Sc3ccccc3)cc21 ZINC000001592871 1125428694 /nfs/dbraw/zinc/42/86/94/1125428694.db2.gz LHNIUFUSFGYJEO-UHFFFAOYSA-N 0 0 265.341 3.773 40 30 CHEBRN CC(C)(C)OC(=O)N1CCC(C#N)(c2cccs2)CC1 ZINC000149165662 1125442753 /nfs/dbraw/zinc/44/27/53/1125442753.db2.gz YHMICQIWHNYLFJ-UHFFFAOYSA-N 0 0 292.404 3.540 40 30 CHEBRN Cc1cc(OCCCCC#N)ccc1Br ZINC000095734267 185022929 /nfs/dbraw/zinc/02/29/29/185022929.db2.gz FHQKCGVXSNYXDV-UHFFFAOYSA-N 0 0 268.154 3.830 40 30 CHEBRN Cc1cccc2cc(C#N)c(N3CCC(C)CC3)nc12 ZINC000000421797 136392034 /nfs/dbraw/zinc/39/20/34/136392034.db2.gz AMTSJHROLJVUDR-UHFFFAOYSA-N 0 0 265.360 3.651 40 30 CHEBRN CCOC(=O)C(Cl)=NNc1cc(Cl)cc(Cl)c1 ZINC000100003922 185700375 /nfs/dbraw/zinc/70/03/75/185700375.db2.gz ZVPXWWKVQCJEGR-DHDCSXOGSA-N 0 0 295.553 3.521 40 30 CHEBRN N#CC1(Cc2ccc(C(F)(F)F)cc2)CCOCC1 ZINC000085652884 179110363 /nfs/dbraw/zinc/11/03/63/179110363.db2.gz VSETUUIIPVCOJE-UHFFFAOYSA-N 0 0 269.266 3.568 40 30 CHEBRN N#Cc1cccc(Cn2ccc(-c3cccs3)n2)c1 ZINC000216691945 189705625 /nfs/dbraw/zinc/70/56/25/189705625.db2.gz MFVVHNFMWJDPQQ-UHFFFAOYSA-N 0 0 265.341 3.532 40 30 CHEBRN CCc1ccc(C(=O)n2ccc3ccc(C#N)cc32)cc1 ZINC000216961295 189708039 /nfs/dbraw/zinc/70/80/39/189708039.db2.gz GKIOZRAOGPEIHT-UHFFFAOYSA-N 0 0 274.323 3.764 40 30 CHEBRN COc1ccc(Oc2c(N)cc(C#N)n2C2CCCC2)cc1 ZINC000225884468 189767270 /nfs/dbraw/zinc/76/72/70/189767270.db2.gz UFDLPFOPORNOSC-UHFFFAOYSA-N 0 0 297.358 3.858 40 30 CHEBRN CC[C@H](C)n1c(C#N)cc(N)c1Oc1cccc(OC)c1 ZINC000225883846 189767307 /nfs/dbraw/zinc/76/73/07/189767307.db2.gz DLNBINNGHPAYOE-NSHDSACASA-N 0 0 285.347 3.714 40 30 CHEBRN C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)Nc1cc(C)ccn1)C2 ZINC000000537251 169664590 /nfs/dbraw/zinc/66/45/90/169664590.db2.gz CJSGLUZKZUPZKF-GUYCJALGSA-N 0 0 270.376 3.711 40 30 CHEBRN Cc1ccc(C(C)C)c(O)c1NN=Cc1ccccc1O ZINC000104043844 533635805 /nfs/dbraw/zinc/63/58/05/533635805.db2.gz JCCSZGWZTXUPLC-ZDLGFXPLSA-N 0 0 284.359 3.976 40 30 CHEBRN Cc1[nH]c2ccccc2c1/C=C1\C(=O)[C@H]2CC[C@@H]1C2 ZINC000001709019 169747001 /nfs/dbraw/zinc/74/70/01/169747001.db2.gz FBZHOMQOIOVEID-OGJMLENDSA-N 0 0 251.329 3.859 40 30 CHEBRN CC(=O)Nc1cccc(/C=C\C(=O)c2ccccc2)c1 ZINC000004701257 170001307 /nfs/dbraw/zinc/00/13/07/170001307.db2.gz DAJTVZGHRXQBDG-KHPPLWFESA-N 0 0 265.312 3.541 40 30 CHEBRN CC(=CC(=O)c1ccccc1)NCc1ccccc1 ZINC000004701510 170001346 /nfs/dbraw/zinc/00/13/46/170001346.db2.gz RFFBEACWBQOMDN-OWBHPGMISA-N 0 0 251.329 3.563 40 30 CHEBRN COc1ccc2c(c1)[C@]1(C)CCC[C@](C)(C=O)[C@H]1CC2 ZINC000005004450 170053882 /nfs/dbraw/zinc/05/38/82/170053882.db2.gz XFBMUCKBDHHVRE-KURKYZTESA-N 0 0 272.388 3.904 40 30 CHEBRN COc1ccc(C=NNc2cc(C)nc3ccccc32)cc1 ZINC000005006926 170054075 /nfs/dbraw/zinc/05/40/75/170054075.db2.gz NZBRHKYJUWKMKG-XDHOZWIPSA-N 0 0 291.354 3.998 40 30 CHEBRN Fc1cccc(Cl)c1C=NNc1cccc(Cl)n1 ZINC000005017871 170056002 /nfs/dbraw/zinc/05/60/02/170056002.db2.gz RHIMAGMPLKGOGL-FRKPEAEDSA-N 0 0 284.121 3.974 40 30 CHEBRN O=C1c2ccccc2CC/C1=C\c1ccccc1[N+](=O)[O-] ZINC000005105041 170066781 /nfs/dbraw/zinc/06/67/81/170066781.db2.gz SWEJFWNQBMCNKA-SDNWHVSQSA-N 0 0 279.295 3.807 40 30 CHEBRN O/N=C/c1cc(C2CCCCC2)cc(Cl)c1O ZINC000005943599 170159717 /nfs/dbraw/zinc/15/97/17/170159717.db2.gz OFDNGZOHKGATFQ-OVCLIPMQSA-N 0 0 253.729 3.901 40 30 CHEBRN Cc1cc(C)nc(N=NCc2ccc3ccccc3c2)n1 ZINC000006425482 170200270 /nfs/dbraw/zinc/20/02/70/170200270.db2.gz BICSTGBORYIXQV-WOJGMQOQSA-N 0 0 276.343 3.693 40 30 CHEBRN CSC(=S)NN=C(c1ccccc1)c1ccccc1 ZINC000006425103 170200429 /nfs/dbraw/zinc/20/04/29/170200429.db2.gz HPUMLCZXRRCNIX-UHFFFAOYSA-N 0 0 286.425 3.677 40 30 CHEBRN CCCCc1ccc(/N=C2/NC(=O)[C@@H](CC)S2)cc1 ZINC000006869037 170251454 /nfs/dbraw/zinc/25/14/54/170251454.db2.gz WUVTYTHJJLSHBB-CYBMUJFWSA-N 0 0 276.405 3.658 40 30 CHEBRN C=CCNC(=S)Nc1cccc(-c2csc(C)n2)c1 ZINC000007101714 170267256 /nfs/dbraw/zinc/26/72/56/170267256.db2.gz JCWYNRSNPZAICZ-UHFFFAOYSA-N 0 0 289.429 3.591 40 30 CHEBRN CC[C@@H](C)Nc1oc(/C=C/c2cccs2)nc1C#N ZINC000008326063 170331599 /nfs/dbraw/zinc/33/15/99/170331599.db2.gz AAZMUTVHNRVBGW-VQCYPWCPSA-N 0 0 273.361 3.989 40 30 CHEBRN C=CCOc1ccc(C(=O)Nc2ccccc2C)cc1 ZINC000008496955 170338187 /nfs/dbraw/zinc/33/81/87/170338187.db2.gz AGUPPELFHDTBLN-UHFFFAOYSA-N 0 0 267.328 3.812 40 30 CHEBRN C(=CN=Nc1nc2ccccc2[nH]1)Cc1ccccc1 ZINC000008686065 170345347 /nfs/dbraw/zinc/34/53/47/170345347.db2.gz KPJPSAJGKAYSMB-YIERNNEGSA-N 0 0 262.316 3.674 40 30 CHEBRN C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC/C2=N\N ZINC000013132491 170534891 /nfs/dbraw/zinc/53/48/91/170534891.db2.gz GWWXKVVUGDVQGO-DFPSTMFVSA-N 0 0 284.403 3.563 40 30 CHEBRN N#Cc1c2c(cn3c4ccccc4nc13)Cc1ccccc1-2 ZINC000013218855 170540315 /nfs/dbraw/zinc/54/03/15/170540315.db2.gz VHGZDYPQCQJPOG-UHFFFAOYSA-N 0 0 281.318 3.930 40 30 CHEBRN COc1ccc(-c2cc3cccnc3n2CCC#N)cc1 ZINC000019558138 170827422 /nfs/dbraw/zinc/82/74/22/170827422.db2.gz NMIZPTKKTLEVGR-UHFFFAOYSA-N 0 0 277.327 3.626 40 30 CHEBRN Cc1cc(C#N)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000032113358 171706749 /nfs/dbraw/zinc/70/67/49/171706749.db2.gz LWWYFFJOUOFNTD-UHFFFAOYSA-N 0 0 264.250 3.985 40 30 CHEBRN C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C ZINC000039251873 174167557 /nfs/dbraw/zinc/16/75/57/174167557.db2.gz ICTXHFFSOAJUMG-SWBPCFCJSA-N 0 0 298.426 3.637 40 30 CHEBRN CC(=O)C1=C(C)OC(C)=C[C@]12Nc1ccc(C)c(C)c1O2 ZINC000040546254 174325054 /nfs/dbraw/zinc/32/50/54/174325054.db2.gz CDQGSUTWPIKRCS-QGZVFWFLSA-N 0 0 285.343 3.601 40 30 CHEBRN COc1ccc(C(=O)/C=C/c2sccc2C)cc1 ZINC000071976935 176306750 /nfs/dbraw/zinc/30/67/50/176306750.db2.gz WMWPWGAAJBYNNI-BQYQJAHWSA-N 0 0 258.342 3.961 40 30 CHEBRN C#CCOc1cccc(CNc2ccc(C)cc2)c1 ZINC000409112254 327613491 /nfs/dbraw/zinc/61/34/91/327613491.db2.gz FOCHWMBYARNYJI-UHFFFAOYSA-N 0 0 251.329 3.619 40 30 CHEBRN O=C(/C=C/O/C=C/C(=O)c1ccccc1)c1ccccc1 ZINC000002557635 326798002 /nfs/dbraw/zinc/79/80/02/326798002.db2.gz LWJKKDKGPYSADF-PHEQNACWSA-N 0 0 278.307 3.796 40 30 CHEBRN C[C@@]1(C(Cl)(Cl)Cl)C=C/C(=N\O)C(Cl)=C1 ZINC000104179824 534264876 /nfs/dbraw/zinc/26/48/76/534264876.db2.gz UVFFWTNFFNXKJX-NRLRWNIESA-N 0 0 274.962 3.886 40 30 CHEBRN C=CCOc1cccc(NC(=S)NCc2ccccc2)c1 ZINC000063790965 519058647 /nfs/dbraw/zinc/05/86/47/519058647.db2.gz JIAYWWQVCRTJSM-UHFFFAOYSA-N 0 0 298.411 3.738 40 30 CHEBRN COc1cccc(C(=O)/C=C/c2cc(OC)ccc2OC)c1 ZINC000059444477 525779575 /nfs/dbraw/zinc/77/95/75/525779575.db2.gz XQDTUMPQVJFCKE-VQHVLOKHSA-N 0 0 298.338 3.609 40 30 CHEBRN CCOc1cccc(NC=CC(=O)c2cccs2)c1 ZINC000409350938 528658714 /nfs/dbraw/zinc/65/87/14/528658714.db2.gz VBLWHDAGNQQZEW-CMDGGOBGSA-N 0 0 273.357 3.955 40 30 CHEBRN CCCC(Cl)=NOC(=O)Nc1ccc(C(C)=O)cc1 ZINC000097962895 528977936 /nfs/dbraw/zinc/97/79/36/528977936.db2.gz WRTJDHQCSXLHGZ-FOWTUZBSSA-N 0 0 282.727 3.790 40 30 CHEBRN CCC(=O)Nc1sc(=S)c2c(c1C#N)CC[C@@H](C)C2 ZINC000000151733 567102365 /nfs/dbraw/zinc/10/23/65/567102365.db2.gz JPVAQDQPMAIPOR-MRVPVSSYSA-N 0 0 292.429 3.823 40 30 CHEBRN N#Cc1ccc(COc2ccc(Cl)cc2C=O)cc1 ZINC000015423239 566858255 /nfs/dbraw/zinc/85/82/55/566858255.db2.gz DNJWLHCUZRYLFG-UHFFFAOYSA-N 0 0 271.703 3.603 40 30 CHEBRN C=CCOc1cccc(NC(=O)Nc2cccc(OC)c2)c1 ZINC000056516907 566871722 /nfs/dbraw/zinc/87/17/22/566871722.db2.gz VMSQVYJUQHEDKO-UHFFFAOYSA-N 0 0 298.342 3.904 40 30 CHEBRN O=C1C(=O)[C@@H](c2ccccc2)SC1c1ccccc1 ZINC000017858811 566875155 /nfs/dbraw/zinc/87/51/55/566875155.db2.gz JIJPQPVGZVIOMW-OAHLLOKOSA-N 0 0 268.337 3.970 40 30 CHEBRN C=CCOc1ccc(CNc2ccc(OC)cc2)cc1 ZINC000006320103 566889827 /nfs/dbraw/zinc/88/98/27/566889827.db2.gz MMVKPFGEQULTTO-UHFFFAOYSA-N 0 0 269.344 3.872 40 30 CHEBRN COc1ccc(/C=N/c2ccccc2C)c(OC)c1 ZINC000003195454 566931042 /nfs/dbraw/zinc/93/10/42/566931042.db2.gz GTFUYMNTAKUETF-GZTJUZNOSA-N 0 0 255.317 3.763 40 30 CHEBRN N#Cc1ccccc1N=NNc1ccccc1[N+](=O)[O-] ZINC000016916744 567026731 /nfs/dbraw/zinc/02/67/31/567026731.db2.gz OYMMLZXDDVVFAO-UHFFFAOYSA-N 0 0 267.248 3.577 40 30 CHEBRN CCN1c2cc(C)c(C=NO)cc2[C@@H](C)CC1(C)C ZINC000250402859 567052591 /nfs/dbraw/zinc/05/25/91/567052591.db2.gz ZGTYZVKJRZAYDT-LBPRGKRZSA-N 0 0 260.381 3.915 40 30 CHEBRN Cc1cc(C=NO)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000254624722 567072140 /nfs/dbraw/zinc/07/21/40/567072140.db2.gz QQZYECBTBIPRDF-UHFFFAOYSA-N 0 0 299.399 3.714 40 30 CHEBRN C=CCOc1cccc(C=NNc2nc3ccccc3[nH]2)c1 ZINC000007008497 567078483 /nfs/dbraw/zinc/07/84/83/567078483.db2.gz DTVLYYIYNRXQGZ-LDADJPATSA-N 0 0 292.342 3.574 40 30 CHEBRN Clc1ccc(C=NNc2ccccn2)cc1Cl ZINC000107828209 567095776 /nfs/dbraw/zinc/09/57/76/567095776.db2.gz PJFHCTPYWZVYAF-PXNMLYILSA-N 0 0 266.131 3.834 40 30 CHEBRN COc1cccc(C(=O)C=CNc2ccc(F)cc2)c1 ZINC000033717860 567096164 /nfs/dbraw/zinc/09/61/64/567096164.db2.gz WEJZHTBYAKWZBG-MDZDMXLPSA-N 0 0 271.291 3.643 40 30 CHEBRN COc1c(Br)cc(-c2ccccc2)cc1C#N ZINC000057339982 567104287 /nfs/dbraw/zinc/10/42/87/567104287.db2.gz ZIIRZNQJMRAKHB-UHFFFAOYSA-N 0 0 288.144 3.996 40 30 CHEBRN N#Cc1cccc([C@@H]2SCc3nc4ccccc4n32)c1 ZINC000012942578 567116706 /nfs/dbraw/zinc/11/67/06/567116706.db2.gz IUXOVSWNHQLVOW-INIZCTEOSA-N 0 0 277.352 3.702 40 30 CHEBRN COc1ccc([C@H](C)C(=NNc2ccccc2)C(C)=O)cc1 ZINC000059120295 567187889 /nfs/dbraw/zinc/18/78/89/567187889.db2.gz JJRQKAQFZWJJGL-HGENEIFLSA-N 0 0 296.370 3.856 40 30 CHEBRN Cc1cc(-c2ccc(Cl)cc2)c(C#N)c(=S)[nH]1 ZINC000000196723 567822021 /nfs/dbraw/zinc/82/20/21/567822021.db2.gz NXHWGOUFJACXFA-UHFFFAOYSA-N 0 0 260.749 3.871 40 30 CHEBRN Cc1ccc(C(=O)O/N=C2\C=C(C)C(=O)C=C2C(C)C)cc1 ZINC000000457560 567831226 /nfs/dbraw/zinc/83/12/26/567831226.db2.gz UVTHNRQRTXHVQH-KNTRCKAVSA-N 0 0 297.354 3.619 40 30 CHEBRN CCOc1ccc(/C=N/N2CCCCCC2)cc1OCC ZINC000001631185 567839794 /nfs/dbraw/zinc/83/97/94/567839794.db2.gz MHJZPDFTQZAIHC-NBVRZTHBSA-N 0 0 290.407 3.694 40 30 CHEBRN O=C(Nc1cccc2ccccc21)O/N=C/c1ccccn1 ZINC000001627459 567839802 /nfs/dbraw/zinc/83/98/02/567839802.db2.gz YJZMXEFEUCTOLS-XDHOZWIPSA-N 0 0 291.310 3.817 40 30 CHEBRN COc1cc(/C=C2/C(=O)C=C(C)CC2(C)C)ccc1O ZINC000001635833 567840154 /nfs/dbraw/zinc/84/01/54/567840154.db2.gz FDLWQLOZQJHTJL-JYRVWZFOSA-N 0 0 272.344 3.730 40 30 CHEBRN COc1ccc2c(c1)[C@]1(C)CCC(=O)C(C)=C1CC2 ZINC000001704948 567842024 /nfs/dbraw/zinc/84/20/24/567842024.db2.gz DUTHEHGODNUBTO-QGZVFWFLSA-N 0 0 256.345 3.579 40 30 CHEBRN Oc1ccccc1/C=N/N=C/c1ccc(Cl)s1 ZINC000001709463 567842098 /nfs/dbraw/zinc/84/20/98/567842098.db2.gz WIHDQFSDRGDNHJ-IROCBMIISA-N 0 0 264.737 3.560 40 30 CHEBRN CCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1 ZINC000002565997 567848123 /nfs/dbraw/zinc/84/81/23/567848123.db2.gz KSNJEADFLJNDCP-UHFFFAOYSA-N 0 0 296.363 3.711 40 30 CHEBRN CN(C)c1ccc(/C=C2/Cc3ccccc3C2=O)cc1 ZINC000012368245 567862662 /nfs/dbraw/zinc/86/26/62/567862662.db2.gz YCKZAOPKIOWTEH-PTNGSMBKSA-N 0 0 263.340 3.575 40 30 CHEBRN C(=NNc1cccc2cccnc21)c1cccs1 ZINC000015018510 567870203 /nfs/dbraw/zinc/87/02/03/567870203.db2.gz JOUXMBKHOZWNRF-MHWRWJLKSA-N 0 0 253.330 3.742 40 30 CHEBRN Oc1ccc2ccccc2c1C=NNc1ccccc1 ZINC000017311577 567875784 /nfs/dbraw/zinc/87/57/84/567875784.db2.gz WWIIENGSINYUES-PDGQHHTCSA-N 0 0 262.312 3.991 40 30 CHEBRN N#CCc1ccc(NC(=O)CCc2ccc(Cl)cc2)cc1 ZINC000027133303 567883067 /nfs/dbraw/zinc/88/30/67/567883067.db2.gz IZZBHJFSMVMUPB-UHFFFAOYSA-N 0 0 298.773 3.977 40 30 CHEBRN COc1ccc(C(=O)CC(C)=Nc2ncccc2C)cc1 ZINC000032100350 567885634 /nfs/dbraw/zinc/88/56/34/567885634.db2.gz QSJLYKJRMZVMSJ-ACCUITESSA-N 0 0 282.343 3.597 40 30 CHEBRN CON(/C=C1\C(=O)[C@]2(C)CC[C@H]1C2(C)C)c1ccccc1 ZINC000033368416 567886755 /nfs/dbraw/zinc/88/67/55/567886755.db2.gz HRFIHUOLFYANGY-CQGBEHSFSA-N 0 0 285.387 3.964 40 30 CHEBRN COc1ccc2c(c1)CC[C@@H]1[C@@H]3CC/C(=N\N)[C@]3(C)CC[C@@H]21 ZINC000033959405 567886960 /nfs/dbraw/zinc/88/69/60/567886960.db2.gz SOXXAISJFSZAOS-ZJEWKWLFSA-N 0 0 298.430 3.866 40 30 CHEBRN C/C(=N\Sc1cccc([N+](=O)[O-])c1)c1ccccc1O ZINC000033849275 567887139 /nfs/dbraw/zinc/88/71/39/567887139.db2.gz LCYMAHOJMZIQHP-XNTDXEJSSA-N 0 0 288.328 3.817 40 30 CHEBRN CCCCCCCCCc1ccc(OC[C@H](O)CO)cc1 ZINC000095678485 567909290 /nfs/dbraw/zinc/90/92/90/567909290.db2.gz IHMSRKRQXGKFCB-QGZVFWFLSA-N 0 0 294.435 3.712 40 30 CHEBRN CN(C)c1ccc(/C=N\c2cc(Cl)ccc2O)cc1 ZINC000100355603 567912993 /nfs/dbraw/zinc/91/29/93/567912993.db2.gz UTNGYBHXKKSJOQ-YVLHZVERSA-N 0 0 274.751 3.862 40 30 CHEBRN O=C1C=C/C(=N\c2ccc3c(c2)Cc2cc(F)ccc2-3)O1 ZINC000100487208 567913297 /nfs/dbraw/zinc/91/32/97/567913297.db2.gz AEVNPJMQKUHUIY-KNTRCKAVSA-N 0 0 279.270 3.540 40 30 CHEBRN CCCCCCCCCCCCNC(=S)NN(C)C ZINC000100980398 567914312 /nfs/dbraw/zinc/91/43/12/567914312.db2.gz GGAWDNDRIAJHFN-UHFFFAOYSA-N 0 0 287.517 3.848 40 30 CHEBRN Cc1cc(C)nc(S[C@H]2CCCCCC/C2=N/O)n1 ZINC000100965045 567914315 /nfs/dbraw/zinc/91/43/15/567914315.db2.gz QZUIXALSEGHAOI-IGWPVBGESA-N 0 0 279.409 3.739 40 30 CHEBRN CN(C)/N=C/c1cccc(OCc2ccccc2Cl)c1 ZINC000041224009 567915226 /nfs/dbraw/zinc/91/52/26/567915226.db2.gz HFQMJGXOSMFSHK-WOJGMQOQSA-N 0 0 288.778 3.815 40 30 CHEBRN CCCCCCCCCCCC(=O)O[C@H](C)CO ZINC000104040057 567915787 /nfs/dbraw/zinc/91/57/87/567915787.db2.gz SVWZGNLBKFWCMV-CQSZACIVSA-N 0 0 258.402 3.831 40 30 CHEBRN Cc1nccn1[C@@H](/C(=N\O)c1ccccc1)c1ccccc1 ZINC000104158501 567916225 /nfs/dbraw/zinc/91/62/25/567916225.db2.gz HWPPYMYFINLSSO-FBKQIBBUSA-N 0 0 291.354 3.659 40 30 CHEBRN Nc1ccccc1NC(=CC(=O)c1ccco1)C(F)(F)F ZINC000104191946 567916359 /nfs/dbraw/zinc/91/63/59/567916359.db2.gz RGYJSTSIOQMFBJ-UYRXBGFRSA-N 0 0 296.248 3.770 40 30 CHEBRN COc1cc2oc(=O)c(N=[N+]=[N-])cc2cc1Br ZINC000072219803 567921838 /nfs/dbraw/zinc/92/18/38/567921838.db2.gz GLSMVHWUMUXZIV-UHFFFAOYSA-N 0 0 296.080 3.506 40 30 CHEBRN C=C[C@@H](C)CCOC(=O)c1snnc1-c1cccs1 ZINC000223846520 567925305 /nfs/dbraw/zinc/92/53/05/567925305.db2.gz XBZMTUNDPUZCMJ-SECBINFHSA-N 0 0 294.401 3.636 40 30 CHEBRN C=CCOc1ccc(C(=O)NC[C@H](C)c2ccccc2)cc1 ZINC000224638571 567928174 /nfs/dbraw/zinc/92/81/74/567928174.db2.gz SQDIYDIRZPPJJS-HNNXBMFYSA-N 0 0 295.382 3.785 40 30 CHEBRN CC(C)CCc1c(N)cc(C#N)n1Cc1ccc(F)cc1 ZINC000225855162 567929039 /nfs/dbraw/zinc/92/90/39/567929039.db2.gz XBRKYQPNLCKVEJ-UHFFFAOYSA-N 0 0 285.366 3.718 40 30 CHEBRN CN(C)c1ccc(/C=N/c2nc3ccccc3o2)cc1 ZINC000000320959 567929338 /nfs/dbraw/zinc/92/93/38/567929338.db2.gz FSLUOLZRYLCPPI-GZTJUZNOSA-N 0 0 265.316 3.644 40 30 CHEBRN O=C1c2ccccc2S/C1=C\c1ccc2c(c1)OCO2 ZINC000000296948 567929364 /nfs/dbraw/zinc/92/93/64/567929364.db2.gz RHBOABLKHKBOQT-NVNXTCNLSA-N 0 0 282.320 3.745 40 30 CHEBRN O=C(/C=C/c1ccccn1)c1cccc(Br)c1 ZINC000034103228 567931178 /nfs/dbraw/zinc/93/11/78/567931178.db2.gz QYFPNDWQLRMKMD-BQYQJAHWSA-N 0 0 288.144 3.740 40 30 CHEBRN Cc1cccc(C(=O)/N=C2\C=C(C(C)C)C(=O)C=C2C)c1 ZINC000003076353 567932166 /nfs/dbraw/zinc/93/21/66/567932166.db2.gz NSTDYCQWOZFCGO-KNTRCKAVSA-N 0 0 281.355 3.688 40 30 CHEBRN N#CC(=NNc1ccc(F)cc1)c1nc2ccccc2s1 ZINC000005740074 567932778 /nfs/dbraw/zinc/93/27/78/567932778.db2.gz FGAZMQWLYPRBPE-MOSHPQCFSA-N 0 0 296.330 3.775 40 30 CHEBRN COc1ccc(-n2cccc2/C=N/c2ccc(O)cc2)cc1 ZINC000408846787 567933244 /nfs/dbraw/zinc/93/32/44/567933244.db2.gz RZQLRYFXRHIABM-CPNJWEJPSA-N 0 0 292.338 3.942 40 30 CHEBRN CCOC(=O)c1ccc(/N=C/c2cc(C)n(C)c2C)cc1 ZINC000408785824 567933275 /nfs/dbraw/zinc/93/32/75/567933275.db2.gz ZRPYDAGTASTFGS-WOJGMQOQSA-N 0 0 284.359 3.569 40 30 CHEBRN O=[N+]([O-])c1ccc(/N=C\c2ccc(N3CCCC3)cc2)cc1 ZINC000408959541 567933627 /nfs/dbraw/zinc/93/36/27/567933627.db2.gz ASKDXZFOGREUID-AQTBWJFISA-N 0 0 295.342 3.946 40 30 CHEBRN Cc1cccnc1NC1=CC(=O)C[C@H](c2ccccc2)C1 ZINC000408998702 567933859 /nfs/dbraw/zinc/93/38/59/567933859.db2.gz NSSNIYXGXILHDK-OAHLLOKOSA-N 0 0 278.355 3.833 40 30 CHEBRN CCOc1cc2c(cc1/C=N\c1ccc(C)cc1)OCO2 ZINC000409096146 567934215 /nfs/dbraw/zinc/93/42/15/567934215.db2.gz JWZJERNDRWEBLC-ZDLGFXPLSA-N 0 0 283.327 3.873 40 30 CHEBRN CCN1c2ccccc2/C(=N\c2cccc(Cl)c2)C1=O ZINC000409191202 567934639 /nfs/dbraw/zinc/93/46/39/567934639.db2.gz DIDWSFMJMUUVFD-OBGWFSINSA-N 0 0 284.746 3.827 40 30 CHEBRN C/C(=N/O)c1ccc2c(c1)c1cc(/C(C)=N\O)ccc1n2C ZINC000100720549 567936901 /nfs/dbraw/zinc/93/69/01/567936901.db2.gz FLWJMRMCBRKRPD-BJPQZVBLSA-N 0 0 295.342 3.728 40 30 CHEBRN O=C(C1=C(O)C(=Cc2ccc(O)cc2)CC1)C(F)(F)F ZINC000110131311 567939199 /nfs/dbraw/zinc/93/91/99/567939199.db2.gz GDSUOAUVBTZWIQ-CYAIPPBNSA-N 0 0 284.233 3.513 40 30 CHEBRN C=CCc1cc(C(=O)NCc2cccc(C)c2)ccc1OC ZINC000010448332 567939682 /nfs/dbraw/zinc/93/96/82/567939682.db2.gz GPKFVQSXBQELDJ-UHFFFAOYSA-N 0 0 295.382 3.662 40 30 CHEBRN N#Cc1ccc(OCCC(F)(F)C(F)(F)F)cc1 ZINC000095094057 567940286 /nfs/dbraw/zinc/94/02/86/567940286.db2.gz UECSCNVTEZFKGD-UHFFFAOYSA-N 0 0 265.181 3.525 40 30 CHEBRN CC(C)c1ccc([C@H](OC[C@H]2CO2)C(F)(F)F)cc1 ZINC000095096047 567941006 /nfs/dbraw/zinc/94/10/06/567941006.db2.gz FTHDJDLLFDZAGL-OLZOCXBDSA-N 0 0 274.282 3.829 40 30 CHEBRN CC(C)c1ccc2c(c1)c1c3n2CCN(CC#N)[C@@H]3CCC1 ZINC000019227805 567944343 /nfs/dbraw/zinc/94/43/43/567944343.db2.gz IOXXLRPDPIVRCZ-GOSISDBHSA-N 0 0 293.414 3.981 40 30 CHEBRN Cc1ccc(C(=O)/C=C/c2ccccc2OCC#N)cc1 ZINC000016405547 567944523 /nfs/dbraw/zinc/94/45/23/567944523.db2.gz CBIZVYPLNWMXNK-ZHACJKMWSA-N 0 0 277.323 3.794 40 30 CHEBRN CCc1ccc(NN=C2c3cc(CC)ccc3NC2=O)cc1 ZINC000223727014 567950335 /nfs/dbraw/zinc/95/03/35/567950335.db2.gz LFFQNPAMSXXEEP-UHFFFAOYSA-N 0 0 293.370 3.580 40 30 CHEBRN CCc1ccc(NN=C2c3cccc(CC)c3NC2=O)cc1 ZINC000223733164 567950433 /nfs/dbraw/zinc/95/04/33/567950433.db2.gz UDJRWQPCYCWYOC-UHFFFAOYSA-N 0 0 293.370 3.580 40 30 CHEBRN Cc1c(N)cc(C#N)n1Cc1ccc(Cl)cc1Cl ZINC000225856392 567955357 /nfs/dbraw/zinc/95/53/57/567955357.db2.gz ANVUHVUSNQAXTE-UHFFFAOYSA-N 0 0 280.158 3.606 40 30 CHEBRN CCOc1ccc(NC(=O)[C@](C)(C#N)c2ccccc2)cc1 ZINC000225960526 567955476 /nfs/dbraw/zinc/95/54/76/567955476.db2.gz HBRMNOFCUBDTBI-GOSISDBHSA-N 0 0 294.354 3.505 40 30 CHEBRN Cc1sc(NC(=O)C(Cl)(Cl)Cl)c(C#N)c1C ZINC000006254866 570217022 /nfs/dbraw/zinc/21/70/22/570217022.db2.gz LDDTURCBQXLPOF-UHFFFAOYSA-N 0 0 297.594 3.545 40 30 CHEBRN Cc1ccc(Cl)cc1NC(=O)c1ccc(C#N)cc1F ZINC000014258246 570286793 /nfs/dbraw/zinc/28/67/93/570286793.db2.gz ZCGMEBFLLVVODA-UHFFFAOYSA-N 0 0 288.709 3.912 40 30 CHEBRN C=CCOC(=O)c1cccc(OCc2ccccc2F)c1 ZINC000216799955 570346087 /nfs/dbraw/zinc/34/60/87/570346087.db2.gz LPZLTQQDWZZSTQ-UHFFFAOYSA-N 0 0 286.302 3.748 40 30 CHEBRN N#Cc1c(N)n(Cc2ccccc2)c(-c2ccccc2)c1C#N ZINC000001647964 570349131 /nfs/dbraw/zinc/34/91/31/570349131.db2.gz MPUZNXZBEBNBMX-UHFFFAOYSA-N 0 0 298.349 3.529 40 30 CHEBRN CC(C)c1nc(Cl)cc(Nc2cccc(C#N)c2)n1 ZINC000131540049 570355493 /nfs/dbraw/zinc/35/54/93/570355493.db2.gz QXNASMGFHQPWQX-UHFFFAOYSA-N 0 0 272.739 3.869 40 30 CHEBRN N#Cc1cccc2c(NC(=O)c3ccccc3)cccc12 ZINC000003845645 570400441 /nfs/dbraw/zinc/40/04/41/570400441.db2.gz PHHRIVAUDVQIFC-UHFFFAOYSA-N 0 0 272.307 3.964 40 30 CHEBRN Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1 ZINC000079064169 1125748796 /nfs/dbraw/zinc/74/87/96/1125748796.db2.gz PWDDQCRAKBGDTI-UHFFFAOYSA-N 0 0 261.140 3.558 40 30 CHEBRN Fc1ccc(NN=Cc2cc(Cl)nc(Cl)c2)cc1 ZINC000033376656 1118216420 /nfs/dbraw/zinc/21/64/20/1118216420.db2.gz JULRUYMSUUBUIR-APSNUPSMSA-N 0 0 284.121 3.974 40 30 CHEBRN N#CC[C@@H](Cc1nc2ccccc2s1)C(F)(F)F ZINC000256051361 1120431030 /nfs/dbraw/zinc/43/10/30/1120431030.db2.gz IWEIRUHQAPQXLU-QMMMGPOBSA-N 0 0 270.279 3.931 40 30 CHEBRN Fc1c2nc(C(F)(F)F)[nH]c2ccc1OC(F)(F)F ZINC000258839655 1121756821 /nfs/dbraw/zinc/75/68/21/1121756821.db2.gz WFXLBEHQWHFHCV-UHFFFAOYSA-N 0 0 288.122 3.619 40 30 CHEBRN CC(C)(C)OC(=O)Nc1cccc(C2N=NN=N2)c1 ZINC000329022110 1125451591 /nfs/dbraw/zinc/45/15/91/1125451591.db2.gz OKIVTYRQEDXMDW-UHFFFAOYSA-N 0 0 261.285 3.879 40 30 CHEBRN FC(F)Oc1ccc(/N=C2/SC[C@H]3CCCCN23)cc1 ZINC000017747637 230371884 /nfs/dbraw/zinc/37/18/84/230371884.db2.gz XFWMSFHUQYHVCQ-HKOCCSETSA-N 0 0 298.358 3.877 40 30 CHEBRN O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1Sc1nc2ccccc2o1 ZINC000100965813 230392233 /nfs/dbraw/zinc/39/22/33/230392233.db2.gz IUVCIGXOBBTISY-MIYNWFHLSA-N 0 0 274.345 3.549 40 30 CHEBRN O/N=C/c1cccc(OCc2ccc(Cl)cc2)c1 ZINC000103857831 230393261 /nfs/dbraw/zinc/39/32/61/230393261.db2.gz OEBBNAPSLHRVLQ-CXUHLZMHSA-N 0 0 261.708 3.727 40 30 CHEBRN O/N=C/c1ccc(OCc2c(F)cccc2Cl)cc1 ZINC000103875895 230393318 /nfs/dbraw/zinc/39/33/18/230393318.db2.gz MBCQQAPNSZAWSW-CAOOACKPSA-N 0 0 279.698 3.866 40 30 CHEBRN CC(C)C(Cl)=NOC(=O)Nc1ccccc1F ZINC000100080058 185704645 /nfs/dbraw/zinc/70/46/45/185704645.db2.gz YCDALHLZEUKJJQ-GDNBJRDFSA-N 0 0 258.680 3.583 40 30 CHEBRN O=C(C1=C(O)C(=Cc2ccccc2)CCC1)C(F)(F)F ZINC000100036491 185702562 /nfs/dbraw/zinc/70/25/62/185702562.db2.gz SGWBMTTZEOAUDY-MMRAYRKESA-N 0 0 282.261 3.571 40 30 CHEBRN C=C1[C@@H]2CC[C@]3(CC[C@H]4[C@@]5(C=NC[C@@]4(C)CCC5)[C@H]3C2)[C@H]1O ZINC000085845999 179186317 /nfs/dbraw/zinc/18/63/17/179186317.db2.gz UUTPNBAAXAQHKM-SCCUFHEXSA-N 0 0 299.458 3.991 40 30 CHEBRN C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC=CC(=O)[C@@]43C)[C@@H]1CCC2=O ZINC000118927557 186788848 /nfs/dbraw/zinc/78/88/48/186788848.db2.gz YJAXECHITCSXAX-OCANJJRCSA-N 0 0 286.415 3.943 40 30 CHEBRN N#Cc1cc(N)ccc1Nc1ccc(Br)cc1 ZINC000041020600 260600513 /nfs/dbraw/zinc/60/05/13/260600513.db2.gz MBPOSRWHRIJKON-UHFFFAOYSA-N 0 0 288.148 3.647 40 30 CHEBRN C=C(C)COc1cccc(C(=O)NCc2cccc(C)c2)c1 ZINC000219788075 189720968 /nfs/dbraw/zinc/72/09/68/189720968.db2.gz RDFQKCCCCYEOHN-UHFFFAOYSA-N 0 0 295.382 3.880 40 30 CHEBRN CCCCn1c(C#N)cc(N)c1Cc1cccc(Cl)c1 ZINC000225852035 189765683 /nfs/dbraw/zinc/76/56/83/189765683.db2.gz IFJDEAPUXFXUCU-UHFFFAOYSA-N 0 0 287.794 3.986 40 30 CHEBRN N#CC(F)(F)c1nc2ccccc2n1C1CCCC1 ZINC000242592336 256698647 /nfs/dbraw/zinc/69/86/47/256698647.db2.gz OQDHOSBPZHFJSU-UHFFFAOYSA-N 0 0 261.275 3.767 40 30 CHEBRN CCN1c2cc(C)c(C=NO)cc2C(C)=CC1(C)C ZINC000250193457 256785396 /nfs/dbraw/zinc/78/53/96/256785396.db2.gz AOTGKOHGYQUHKP-UHFFFAOYSA-N 0 0 258.365 3.825 40 30 CHEBRN COc1cc2c(cc1/C=N/c1ccc(C)cc1C)OCO2 ZINC000409098231 256803421 /nfs/dbraw/zinc/80/34/21/256803421.db2.gz KPKNFANWNWAKQC-GIJQJNRQSA-N 0 0 283.327 3.791 40 30 CHEBRN CC(C)c1ccc([C@@H]2O[C@]23COc2ccccc2C3=O)cc1 ZINC000001094110 169689922 /nfs/dbraw/zinc/68/99/22/169689922.db2.gz JLVPKKMZRBSRKZ-OALUTQOASA-N 0 0 294.350 3.895 40 30 CHEBRN CCCCCCCCCc1ccc(OC[C@@H](O)CO)cc1 ZINC000001600174 169722951 /nfs/dbraw/zinc/72/29/51/169722951.db2.gz IHMSRKRQXGKFCB-KRWDZBQOSA-N 0 0 294.435 3.712 40 30 CHEBRN C#CCOc1c(Br)cc(C(C)(C)C)cc1C=O ZINC000225276445 130808470 /nfs/dbraw/zinc/80/84/70/130808470.db2.gz VVQYVMPEXGCMLC-UHFFFAOYSA-N 0 0 295.176 3.571 40 30 CHEBRN CCC1(NC(=S)Nc2ccc(CC#N)cc2)CCCC1 ZINC000225853183 130817446 /nfs/dbraw/zinc/81/74/46/130817446.db2.gz QVRYRYOFSGSWDF-UHFFFAOYSA-N 0 0 287.432 3.762 40 30 CHEBRN C=CCC(CC=C)(C(=O)NC(C)(C)C)c1ccccc1 ZINC000002870581 169839342 /nfs/dbraw/zinc/83/93/42/169839342.db2.gz HQDXNEKIDXFMMY-UHFFFAOYSA-N 0 0 271.404 3.991 40 30 CHEBRN CC(C)(C)OC(=O)Nc1ccc(Cl)cc1C#N ZINC000004203525 169943814 /nfs/dbraw/zinc/94/38/14/169943814.db2.gz XVKSBKBBOOHERV-UHFFFAOYSA-N 0 0 252.701 3.559 40 30 CHEBRN C/C(=N\c1cccc(O)c1)c1cc2ccccc2oc1=O ZINC000004701589 170001475 /nfs/dbraw/zinc/00/14/75/170001475.db2.gz PNCIYZBFIABLNX-WOJGMQOQSA-N 0 0 279.295 3.639 40 30 CHEBRN CS/C(=N\C#N)Sc1ccc(Br)cc1 ZINC000004716406 170004298 /nfs/dbraw/zinc/00/42/98/170004298.db2.gz JPFCBZQFBWRLPJ-FMIVXFBMSA-N 0 0 287.207 3.741 40 30 CHEBRN C=C[C@H](Oc1ccc(C=O)cc1OC)c1ccccc1 ZINC000004743595 170009762 /nfs/dbraw/zinc/00/97/62/170009762.db2.gz RRESLEIPSAWQKX-HNNXBMFYSA-N 0 0 268.312 3.814 40 30 CHEBRN COc1cccc2c(NN=Cc3ccccc3)cc(C)nc12 ZINC000005007013 170054187 /nfs/dbraw/zinc/05/41/87/170054187.db2.gz CDXPFLVWWITJKR-XDHOZWIPSA-N 0 0 291.354 3.998 40 30 CHEBRN CCn1c2ccccc2nc1N=NCc1ccc(OC)cc1 ZINC000005072777 170064550 /nfs/dbraw/zinc/06/45/50/170064550.db2.gz KLVREYPGPXOYQB-LDADJPATSA-N 0 0 294.358 3.511 40 30 CHEBRN CC[C@@H](C)CC(C)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000005081213 170064981 /nfs/dbraw/zinc/06/49/81/170064981.db2.gz IDWRVKRTUHQZTE-OLULMYBYSA-N 0 0 294.311 3.727 40 30 CHEBRN COc1ccc(O)c(C=NNc2ccccc2Cl)c1 ZINC000005417632 170096819 /nfs/dbraw/zinc/09/68/19/170096819.db2.gz NSKGOODRXKZPPX-CXUHLZMHSA-N 0 0 276.723 3.500 40 30 CHEBRN CCCCOc1ccc(/C(=N/O)c2ccccc2)c(O)c1 ZINC000005420489 170097306 /nfs/dbraw/zinc/09/73/06/170097306.db2.gz XKLFBEHONAWGKI-ISLYRVAYSA-N 0 0 285.343 3.798 40 30 CHEBRN N#Cc1ccc(/N=C/c2ccc(N3CCCC3)cc2)cc1 ZINC000005571677 170115098 /nfs/dbraw/zinc/11/50/98/170115098.db2.gz LGLITSPYTHBHCF-XSFVSMFZSA-N 0 0 275.355 3.909 40 30 CHEBRN Cc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3ccco3)S2)c1 ZINC000005724802 170133488 /nfs/dbraw/zinc/13/34/88/170133488.db2.gz LQPPNIZJJGLHQD-ZROIWOOFSA-N 0 0 298.367 3.788 40 30 CHEBRN c1ccc(CN=Nc2nc(-c3ccccc3)ns2)cc1 ZINC000005899313 170152267 /nfs/dbraw/zinc/15/22/67/170152267.db2.gz IHWPRSJQTXLUNY-LFIBNONCSA-N 0 0 280.356 3.651 40 30 CHEBRN Cc1ccc(NC(=S)N(CCC#N)C(C)C)cc1C ZINC000006488060 170205675 /nfs/dbraw/zinc/20/56/75/170205675.db2.gz KYQJLKSQOZXGLR-UHFFFAOYSA-N 0 0 275.421 3.845 40 30 CHEBRN C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)C=C[C@@]43C)[C@@H]1CCC2=O ZINC000006500170 170207642 /nfs/dbraw/zinc/20/76/42/170207642.db2.gz WJIQCDPCDVWDDE-QJISAEMRSA-N 0 0 286.415 3.943 40 30 in-vitro CHEBRN COc1ccc2c(ccc3c2CC[C@@H]2CC(=O)C=C32)c1 ZINC000008210104 170324774 /nfs/dbraw/zinc/32/47/74/170324774.db2.gz DILZOOFHFFJGRI-LLVKDONJSA-N 0 0 264.324 3.767 40 30 CHEBRN C#CCOc1ccc(CNc2ccc(C)cc2)cc1 ZINC000008412052 170335418 /nfs/dbraw/zinc/33/54/18/170335418.db2.gz POJWDBHCXVSDPW-UHFFFAOYSA-N 0 0 251.329 3.619 40 30 CHEBRN C=C(C)COc1cccc(C(=O)Nc2ccccc2OC)c1 ZINC000008570585 170341286 /nfs/dbraw/zinc/34/12/86/170341286.db2.gz GEMUDRSRJUBBNM-UHFFFAOYSA-N 0 0 297.354 3.902 40 30 CHEBRN Cc1ccc(NC(=O)Nc2ccccc2C#N)cc1 ZINC000020514421 171231358 /nfs/dbraw/zinc/23/13/58/171231358.db2.gz PVKGCKRWSHHMSO-UHFFFAOYSA-N 0 0 251.289 3.511 40 30 CHEBRN Nc1ccccc1Nc1ccc(Br)cc1 ZINC000020585553 171258906 /nfs/dbraw/zinc/25/89/06/171258906.db2.gz OQRDNBSSUZRJCW-GDNBJRDFSA-N 0 0 263.138 3.580 40 30 CHEBRN N#CCNCc1ccc(-c2cc(Cl)cc(Cl)c2)o1 ZINC000022076576 171352698 /nfs/dbraw/zinc/35/26/98/171352698.db2.gz PBNHJTJRVDNSAZ-UHFFFAOYSA-N 0 0 281.142 3.867 40 30 CHEBRN COc1ccc(/C=C2/CC[C@H]3C(=O)CCC[C@@]3(C)C2=O)cc1 ZINC000031719292 171644786 /nfs/dbraw/zinc/64/47/86/171644786.db2.gz ICUCUBJKXKPDLK-MDGPKODDSA-N 0 0 298.382 3.817 40 30 CHEBRN C=CCNC(=O)[C@@H](CC)Sc1ccc(Cl)cc1 ZINC000038755956 174154853 /nfs/dbraw/zinc/15/48/53/174154853.db2.gz STSGNWDDIYUNEI-GFCCVEGCSA-N 0 0 269.797 3.513 40 30 CHEBRN C[C@@H](CCc1ccccc1)Nc1ccc(N)cc1C#N ZINC000044482547 175180118 /nfs/dbraw/zinc/18/01/18/175180118.db2.gz DUHZAIVWELFRFD-ZDUSSCGKSA-N 0 0 265.360 3.574 40 30 CHEBRN COc1ccc(C(=O)/C=C/c2ccc(C)o2)cc1OC ZINC000071977189 176306807 /nfs/dbraw/zinc/30/68/07/176306807.db2.gz SCYDXNFGNLRALO-BQYQJAHWSA-N 0 0 272.300 3.501 40 30 CHEBRN O=C(/C=C/c1c(F)cccc1Cl)c1ccco1 ZINC000071977218 176306810 /nfs/dbraw/zinc/30/68/10/176306810.db2.gz ILDRUVPHFSROSN-VOTSOKGWSA-N 0 0 250.656 3.968 40 30 CHEBRN CCc1ccc(C(=O)C=CNCc2ccccc2)cc1 ZINC000409104303 261136225 /nfs/dbraw/zinc/13/62/25/261136225.db2.gz HKJLSSZJWLBKDG-OUKQBFOZSA-N 0 0 265.356 3.735 40 30 CHEBRN Fc1ccc(OC(F)(F)F)c2[nH]c(C(F)(F)F)nc21 ZINC000258830954 328130291 /nfs/dbraw/zinc/13/02/91/328130291.db2.gz JCOMHDOONCGSHS-UHFFFAOYSA-N 0 0 288.122 3.619 40 30 CHEBRN C=C(CCC[C@@H](CCCCC)C(C)C)[C@@H](O)CO ZINC000514288211 330462994 /nfs/dbraw/zinc/46/29/94/330462994.db2.gz WSXDAIOFWGXZOY-CVEARBPZSA-N 0 0 256.430 3.919 40 30 biogenic,in-vitro CHEBRN CCCCCC/C(=N\O)c1ccc(OC)cc1O ZINC000005417915 519944693 /nfs/dbraw/zinc/94/46/93/519944693.db2.gz ATPRBBKZFLJWLD-FYWRMAATSA-N 0 0 251.326 3.550 40 30 CHEBRN CCCCCCCCCCNc1nc(C)cc(=O)[nH]1 ZINC000002606435 520020235 /nfs/dbraw/zinc/02/02/35/520020235.db2.gz ROAOHBIUITULLV-UHFFFAOYSA-N 0 0 265.401 3.631 40 30 CHEBRN CCOc1cc(/C=N\O)ccc1OCc1ccc(F)cc1 ZINC000015990460 520646941 /nfs/dbraw/zinc/64/69/41/520646941.db2.gz QJRMVLSNYMICMY-ZDLGFXPLSA-N 0 0 289.306 3.612 40 30 CHEBRN CCCCCCCCNC(=O)[C@H]1C[C@H]2CC[C@@H]1C2 ZINC000097941753 528129265 /nfs/dbraw/zinc/12/92/65/528129265.db2.gz VRXPEUSEHLITSD-ZNMIVQPWSA-N 0 0 251.414 3.899 40 30 CHEBRN CC(=O)/C(C)=C/[C@H](C)c1ccc(C)cc1/C=C/CO ZINC000514288022 560035698 /nfs/dbraw/zinc/03/56/98/560035698.db2.gz KBNFZWZUTDOSFR-MWPWEZTDSA-N 0 0 258.361 3.639 40 30 biogenic,in-vitro CHEBRN COCCCCC(=NO)c1ccc(C(F)(F)F)cc1 ZINC000257353814 566839427 /nfs/dbraw/zinc/83/94/27/566839427.db2.gz UDCRPPVSQRFBKJ-UHFFFAOYSA-N 0 0 275.270 3.700 40 30 CHEBRN N#Cc1ccccc1CSc1ccccc1[N+](=O)[O-] ZINC000004137055 566862470 /nfs/dbraw/zinc/86/24/70/566862470.db2.gz NSUVDDJTOCAQPC-UHFFFAOYSA-N 0 0 270.313 3.759 40 30 CHEBRN CCOC(=O)C(Cl)=NNc1cc(Cl)ccc1Cl ZINC000100415260 566878301 /nfs/dbraw/zinc/87/83/01/566878301.db2.gz JSJNQOAPZJPWKM-DHDCSXOGSA-N 0 0 295.553 3.521 40 30 CHEBRN CCC(Cl)=NOC(=O)Nc1cccc(Cl)c1 ZINC000100157238 566911658 /nfs/dbraw/zinc/91/16/58/566911658.db2.gz PHNMDUPGVSEIAM-ZROIWOOFSA-N 0 0 261.108 3.851 40 30 CHEBRN C=C(C)COc1ccc(/C=C\C(=O)OCCCC)cc1 ZINC000017326034 566925513 /nfs/dbraw/zinc/92/55/13/566925513.db2.gz WILFGFPSIZMKEF-FLIBITNWSA-N 0 0 274.360 3.998 40 30 CHEBRN C=CCOC(=O)c1ccc(OCc2ccc(C)cc2)cc1 ZINC000216807100 566929747 /nfs/dbraw/zinc/92/97/47/566929747.db2.gz BGUVJOXYLHLLMZ-UHFFFAOYSA-N 0 0 282.339 3.917 40 30 CHEBRN COc1ccc(Cl)cc1NC=CC(=O)c1ccco1 ZINC000000527058 566947216 /nfs/dbraw/zinc/94/72/16/566947216.db2.gz PLSKZDWTAPYEDH-VOTSOKGWSA-N 0 0 277.707 3.750 40 30 CHEBRN COc1cc(Br)ccc1-c1ccc(/C=N/O)o1 ZINC000057353751 566979981 /nfs/dbraw/zinc/97/99/81/566979981.db2.gz HVVQXMLEAJRJRE-VGOFMYFVSA-N 0 0 296.120 3.526 40 30 CHEBRN C#CCOC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2)o1 ZINC000226256211 567039251 /nfs/dbraw/zinc/03/92/51/567039251.db2.gz IPZGENZVZDZCHL-CSKARUKUSA-N 0 0 286.714 3.790 40 30 CHEBRN C=CCOc1ccccc1/C=C/c1onc(C)c1[N+](=O)[O-] ZINC000033604079 567082182 /nfs/dbraw/zinc/08/21/82/567082182.db2.gz OVGWEKAUUXDULV-CMDGGOBGSA-N 0 0 286.287 3.626 40 30 CHEBRN COC(=O)c1cccc(/N=C\c2cc(C)c(O)c(C)c2)c1 ZINC000108088273 567096346 /nfs/dbraw/zinc/09/63/46/567096346.db2.gz MOXOGNZWMOVKGC-ZDLGFXPLSA-N 0 0 283.327 3.546 40 30 CHEBRN N#Cc1cc(N)c(Oc2ccc(F)cc2)n1C1CCCC1 ZINC000225882784 567148159 /nfs/dbraw/zinc/14/81/59/567148159.db2.gz YPHHLXCXYVMXRJ-UHFFFAOYSA-N 0 0 285.322 3.988 40 30 CHEBRN CCCCn1c(C#N)cc(N)c1Oc1ccc(F)cc1 ZINC000225882690 567149323 /nfs/dbraw/zinc/14/93/23/567149323.db2.gz MKMZPNMAWUKAHF-UHFFFAOYSA-N 0 0 273.311 3.673 40 30 CHEBRN CN(C)c1ccc(C=[NH+][N-]c2nc3ccccc3s2)cc1 ZINC000031904357 567184372 /nfs/dbraw/zinc/18/43/72/567184372.db2.gz OQMDXWUNOLJWGZ-BOPFTXTBSA-N 0 0 296.399 3.808 40 30 CHEBRN Cc1ccc([C@@]2(CC(Cl)(Cl)Cl)CO2)cc1 ZINC000001584798 567838544 /nfs/dbraw/zinc/83/85/44/567838544.db2.gz JGNVINWNXHCVPF-SNVBAGLBSA-N 0 0 265.567 3.981 40 30 CHEBRN N#CCCN(CCC#N)C(=O)Nc1cccc2ccccc21 ZINC000001698058 567841677 /nfs/dbraw/zinc/84/16/77/567841677.db2.gz WISPVCLBFMLQDR-UHFFFAOYSA-N 0 0 292.342 3.501 40 30 CHEBRN CC(C)O[C@]1(c2ccccc2)OC(c2ccccc2)=CC1=O ZINC000001707622 567842181 /nfs/dbraw/zinc/84/21/81/567842181.db2.gz OJTIWJJYLNSHMR-LJQANCHMSA-N 0 0 294.350 3.905 40 30 CHEBRN COc1cc(C)c(/C=N/c2ccccc2)cc1OC ZINC000408548135 567849273 /nfs/dbraw/zinc/84/92/73/567849273.db2.gz DMDBWQHYINWFCW-GZTJUZNOSA-N 0 0 255.317 3.763 40 30 CHEBRN N#Cc1ccccc1CO/N=C/c1cccc(Cl)c1 ZINC000408595910 567855341 /nfs/dbraw/zinc/85/53/41/567855341.db2.gz XTDFOJGPDMAKTB-VCHYOVAHSA-N 0 0 270.719 3.762 40 30 CHEBRN Nc1ccc([N+](=O)[O-])cc1/N=C/c1ccc(Cl)cc1 ZINC000004358820 567856875 /nfs/dbraw/zinc/85/68/75/567856875.db2.gz LPRAMBRTEPVASK-LZYBPNLTSA-N 0 0 275.695 3.581 40 30 CHEBRN O=C(O/N=C/c1c(O)ccc2ccccc21)c1ccccc1 ZINC000004412514 567857408 /nfs/dbraw/zinc/85/74/08/567857408.db2.gz LUGQUXXNVLVQHB-XDHOZWIPSA-N 0 0 291.306 3.736 40 30 CHEBRN CCC(=CC(=O)c1ccncc1)Nc1ccc(C)cc1 ZINC000408751574 567861010 /nfs/dbraw/zinc/86/10/10/567861010.db2.gz ZOQOJDWRBHJRGS-QINSGFPZSA-N 0 0 266.344 3.979 40 30 CHEBRN CS/C(=N\C#N)SCCOc1ccc(C)c(C)c1 ZINC000015443951 567870645 /nfs/dbraw/zinc/87/06/45/567870645.db2.gz MZTNWRYJRKEDGE-FYWRMAATSA-N 0 0 280.418 3.616 40 30 CHEBRN CCOc1ccc(/N=C/c2ccc(N(C)C)cc2)c(O)c1 ZINC000016926656 567874222 /nfs/dbraw/zinc/87/42/22/567874222.db2.gz HLNQGABJMLYGGY-LDADJPATSA-N 0 0 284.359 3.608 40 30 CHEBRN COc1cccc(OC)c1C(=O)/C=C\c1ccccc1 ZINC000017148429 567874884 /nfs/dbraw/zinc/87/48/84/567874884.db2.gz GMODFQAQVHNPNU-QXMHVHEDSA-N 0 0 268.312 3.600 40 30 CHEBRN O=C1C=C/C(=N/c2ccc3c(c2)Cc2cc(F)ccc2-3)O1 ZINC000017312000 567875721 /nfs/dbraw/zinc/87/57/21/567875721.db2.gz AEVNPJMQKUHUIY-MNDPQUGUSA-N 0 0 279.270 3.540 40 30 CHEBRN CCN(/N=N/c1ccccc1C#N)c1ccccc1C#N ZINC000018085732 567876688 /nfs/dbraw/zinc/87/66/88/567876688.db2.gz CGGWVZFENBXGKZ-FMQUCBEESA-N 0 0 275.315 3.955 40 30 CHEBRN Oc1c(/C=N/Cc2cccnc2)ccc2ccccc21 ZINC000032101663 567885475 /nfs/dbraw/zinc/88/54/75/567885475.db2.gz CJYMMLMUGXGVRJ-XDHOZWIPSA-N 0 0 262.312 3.560 40 30 CHEBRN CCCCCCCCCCCCNC(=O)OCCO ZINC000100311005 567912772 /nfs/dbraw/zinc/91/27/72/567912772.db2.gz OUDXBJFOLMHMGO-UHFFFAOYSA-N 0 0 273.417 3.626 40 30 CHEBRN CC(=O)C(=CNc1ccccc1)Cc1ccccc1 ZINC000100365656 567912995 /nfs/dbraw/zinc/91/29/95/567912995.db2.gz DQBARYIJFARZTR-DTQAZKPQSA-N 0 0 251.329 3.814 40 30 CHEBRN CCC(=O)Nc1ccc(/N=C/c2cccs2)cc1 ZINC000100384269 567913110 /nfs/dbraw/zinc/91/31/10/567913110.db2.gz AXXKJTDQFSLVHV-XNTDXEJSSA-N 0 0 258.346 3.847 40 30 CHEBRN O=C1c2ccccc2C(=O)C(O)C1=CC=C(Cl)Cl ZINC000100590201 567913523 /nfs/dbraw/zinc/91/35/23/567913523.db2.gz LKEVYYRGUCTKBS-UHFFFAOYSA-N 0 0 283.110 3.587 40 30 in-vivo CHEBRN CCCCCCCC(=O)c1ccc(OC)cc1O ZINC000100934563 567914038 /nfs/dbraw/zinc/91/40/38/567914038.db2.gz LJNRHNJWQPIRGA-UHFFFAOYSA-N 0 0 250.338 3.944 40 30 CHEBRN CCCCCCCCNC(=S)NNc1ccccc1 ZINC000100980418 567914370 /nfs/dbraw/zinc/91/43/70/567914370.db2.gz YDFUNPRAZFDPOY-UHFFFAOYSA-N 0 0 279.453 3.838 40 30 CHEBRN CCCCCCCOc1ccc(C(=O)NCC)cc1 ZINC000100969254 567914385 /nfs/dbraw/zinc/91/43/85/567914385.db2.gz HNRQVRHVKWMVFW-UHFFFAOYSA-N 0 0 263.381 3.786 40 30 CHEBRN O/N=C1/CCC=CCC[C@H]1n1cnc2ccccc21 ZINC000100964731 567914400 /nfs/dbraw/zinc/91/44/00/567914400.db2.gz SDRNYHVLADJMFA-JPNYUSKDSA-N 0 0 255.321 3.538 40 30 CHEBRN CCOC(C/N=C\c1cccc2ccccc12)OCC ZINC000104142533 567916099 /nfs/dbraw/zinc/91/60/99/567916099.db2.gz PNNLTOOCLSPWTE-PDGQHHTCSA-N 0 0 271.360 3.658 40 30 CHEBRN COc1cccc(/C=N/[C@@H]2C[C@H](C)CC[C@@H]2C)c1OC ZINC000104151908 567916194 /nfs/dbraw/zinc/91/61/94/567916194.db2.gz XXXJHVHXDDWMTC-FXDZAZPASA-N 0 0 275.392 3.947 40 30 CHEBRN COc1ccc(/C=N\[C@@H]2C[C@H](C)CC[C@@H]2C)c(OC)c1 ZINC000104151914 567916280 /nfs/dbraw/zinc/91/62/80/567916280.db2.gz JUWCYMHHKXRRGP-JSGKOMLCSA-N 0 0 275.392 3.947 40 30 CHEBRN CC(=O)Nc1ccc(/C(C)=N/OCc2ccccc2)cc1 ZINC000014396711 567917277 /nfs/dbraw/zinc/91/72/77/567917277.db2.gz QWVGMFQIGWAISF-CPNJWEJPSA-N 0 0 282.343 3.586 40 30 CHEBRN C=C[C@H](C)CCOC(=O)c1snnc1-c1ccccc1 ZINC000223833012 567925301 /nfs/dbraw/zinc/92/53/01/567925301.db2.gz DCKQNUXTPZVZIS-NSHDSACASA-N 0 0 288.372 3.574 40 30 CHEBRN C=CCOc1ccc(NC(=S)NC2CCCCC2)cc1 ZINC000225279263 567929014 /nfs/dbraw/zinc/92/90/14/567929014.db2.gz PZGDXXVJUCSMNM-UHFFFAOYSA-N 0 0 290.432 3.871 40 30 CHEBRN CC[C@H](C)n1c(C#N)cc(N)c1Cc1ccc(C)cc1 ZINC000225852668 567929125 /nfs/dbraw/zinc/92/91/25/567929125.db2.gz BTVCAVVRXOCDNK-ZDUSSCGKSA-N 0 0 267.376 3.812 40 30 CHEBRN COc1ccc2c(C#N)cccc2c1C(F)(F)F ZINC000034142434 567931819 /nfs/dbraw/zinc/93/18/19/567931819.db2.gz OBVHIQXSTOJOBZ-UHFFFAOYSA-N 0 0 251.207 3.739 40 30 CHEBRN Cc1cc(C)cc(COc2ccc(/C=N/O)cc2)c1 ZINC000408935890 567933493 /nfs/dbraw/zinc/93/34/93/567933493.db2.gz FAZJZEWWLMLBBL-LICLKQGHSA-N 0 0 255.317 3.691 40 30 CHEBRN CCn1c(C)cc(/C=N/c2ccc(C(=O)OC)cc2C)c1C ZINC000409074944 567933985 /nfs/dbraw/zinc/93/39/85/567933985.db2.gz OVZITPHWWHZDKS-YBFXNURJSA-N 0 0 298.386 3.970 40 30 CHEBRN COc1cccc(C(=O)C=CNc2ccc(O)cc2C)c1 ZINC000409093973 567934007 /nfs/dbraw/zinc/93/40/07/567934007.db2.gz CBJVJDGZCVRVRH-CMDGGOBGSA-N 0 0 283.327 3.518 40 30 CHEBRN C=CCc1cc(C=NNc2ccccc2)cc(OC)c1O ZINC000409208500 567934866 /nfs/dbraw/zinc/93/48/66/567934866.db2.gz CPFPUAYSRAFVDX-PDGQHHTCSA-N 0 0 282.343 3.575 40 30 CHEBRN COc1ccc(NC=CC(=O)c2cccs2)c(OC)c1 ZINC000409353610 567935210 /nfs/dbraw/zinc/93/52/10/567935210.db2.gz ODFBEYLQWVNRAW-BQYQJAHWSA-N 0 0 289.356 3.574 40 30 CHEBRN COc1ccc(/C=N/c2ccc(C)cc2)c(OC)c1 ZINC000003106546 567937967 /nfs/dbraw/zinc/93/79/67/567937967.db2.gz LSDYTQRVZJXYAU-GZTJUZNOSA-N 0 0 255.317 3.763 40 30 CHEBRN CCCCc1nc(SCc2ccccc2)nc(N)c1C#N ZINC000225892818 567942787 /nfs/dbraw/zinc/94/27/87/567942787.db2.gz PIUVBUXXESGHCA-UHFFFAOYSA-N 0 0 298.415 3.565 40 30 CHEBRN CCCOc1ccccc1/C=N/NCc1ccccc1OC ZINC000020762666 567947090 /nfs/dbraw/zinc/94/70/90/567947090.db2.gz DINHCTQLHIPEMM-XSFVSMFZSA-N 0 0 298.386 3.608 40 30 CHEBRN CC1=CC(C)(C)N(C(C)C)c2ccc(/C=N/O)cc21 ZINC000223478918 567949907 /nfs/dbraw/zinc/94/99/07/567949907.db2.gz LUCZLABTDLTCIA-LICLKQGHSA-N 0 0 258.365 3.905 40 30 CHEBRN N#CCc1ccc(NC(=S)NCCC2=CCCCC2)cc1 ZINC000225354442 567952891 /nfs/dbraw/zinc/95/28/91/567952891.db2.gz OAMMCWZPNNOVGJ-UHFFFAOYSA-N 0 0 299.443 3.930 40 30 CHEBRN CCCn1c2cc(C)c(C)cc2nc1CCCC#N ZINC000225295586 567952978 /nfs/dbraw/zinc/95/29/78/567952978.db2.gz KLBBYOMISWPGOI-UHFFFAOYSA-N 0 0 255.365 3.909 40 30 CHEBRN CCn1c2ccccc2nc1NN=Cc1cc(C)ccc1O ZINC000408692853 570217106 /nfs/dbraw/zinc/21/71/06/570217106.db2.gz WWVCOYLFVPIFSM-WOJGMQOQSA-N 0 0 294.358 3.516 40 30 CHEBRN C=CCc1cc(C(=O)NC(C(C)C)C(C)C)ccc1OC ZINC000408705658 570218201 /nfs/dbraw/zinc/21/82/01/570218201.db2.gz KRXHLFWAELWQQD-UHFFFAOYSA-N 0 0 289.419 3.834 40 30 CHEBRN Nc1ccc([N+](=O)[O-])cc1/N=C/C=C\c1ccccc1 ZINC000016979018 570225513 /nfs/dbraw/zinc/22/55/13/570225513.db2.gz FHGCGGSPHMBGPN-IEZJSQKLSA-N 0 0 267.288 3.593 40 30 CHEBRN CN(C)/C=C\C(=O)c1ccc(-c2ccccc2)cc1 ZINC000100044606 570257550 /nfs/dbraw/zinc/25/75/50/570257550.db2.gz VOZCAYLHVNCRJS-SEYXRHQNSA-N 0 0 251.329 3.612 40 30 CHEBRN N#Cc1cccc(NC(=S)Nc2ccc(F)cc2)c1 ZINC000000485170 570388856 /nfs/dbraw/zinc/38/88/56/570388856.db2.gz KLFHKDHHQCJVJZ-UHFFFAOYSA-N 0 0 271.320 3.506 40 30 CHEBRN C=CCn1c(C#N)cc(N)c1Sc1ccc(Cl)cc1 ZINC000225888877 1125482820 /nfs/dbraw/zinc/48/28/20/1125482820.db2.gz PPHCIRSUXAJYFL-UHFFFAOYSA-N 0 0 289.791 3.933 40 30 CHEBRN C=CCc1cc(C(=O)N(C)C2CCCCC2)ccc1OC ZINC000020112405 1125571583 /nfs/dbraw/zinc/57/15/83/1125571583.db2.gz PMAHBCPIJCXIFQ-UHFFFAOYSA-N 0 0 287.403 3.828 40 30 CHEBRN C/C(=N\OCc1ccccc1)c1nc2ccccc2n1C ZINC000010841689 1120432829 /nfs/dbraw/zinc/43/28/29/1120432829.db2.gz AUZGIVBXNLXASH-CPNJWEJPSA-N 0 0 279.343 3.514 40 30 CHEBRN C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]2CC[C@]3(C)[C@H](O)CC[C@H]3[C@@H]12 ZINC000256335390 1121720476 /nfs/dbraw/zinc/72/04/76/1121720476.db2.gz YSGQGNQWBLYHPE-JQLODVDDSA-N 0 0 288.431 3.735 40 30 investigational CHEBRN C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]2CC[C@]3(C)[C@H](O)CC[C@H]3[C@H]12 ZINC000256335405 1121720600 /nfs/dbraw/zinc/72/06/00/1121720600.db2.gz YSGQGNQWBLYHPE-RCCOLMNJSA-N 0 0 288.431 3.735 40 30 investigational CHEBRN Cc1cccc(N/N=C2\SC(=N)N=C2c2ccccc2)c1 ZINC000111910001 1122489377 /nfs/dbraw/zinc/48/93/77/1122489377.db2.gz MEIMKDXDZMVICL-ODQBTOOBSA-N 0 0 294.383 3.891 40 30 CHEBRN CCCCC[C@H]1CO[C@H](c2ccc(C#N)cc2)OC1 ZINC000100020758 1123658783 /nfs/dbraw/zinc/65/87/83/1123658783.db2.gz SSXIKUCDZOQOKB-FZNQNYSPSA-N 0 0 259.349 3.800 40 30 CHEBRN C[C@@H]1CCCC(=CNc2ccc(F)cc2F)C1=O ZINC000409176529 230412676 /nfs/dbraw/zinc/41/26/76/230412676.db2.gz QEUNHWPBOSZEKV-URLRMUCDSA-N 0 0 251.276 3.650 40 30 CHEBRN N#CCCCCOc1cc(F)c(Br)cc1F ZINC000095734211 185022821 /nfs/dbraw/zinc/02/28/21/185022821.db2.gz TYJPVKDGVIIORF-UHFFFAOYSA-N 0 0 290.107 3.800 40 30 CHEBRN CC(C)(C)OC(=O)N1CCC=C(C#Cc2ccccc2)C1 ZINC000095951387 185040050 /nfs/dbraw/zinc/04/00/50/185040050.db2.gz IETXXEBDVHBQIC-UHFFFAOYSA-N 0 0 283.371 3.605 40 30 CHEBRN [N-]=[N+]=Nc1nnc2n(Cc3ccccc3)c3ccccc3n12 ZINC000085389318 179047975 /nfs/dbraw/zinc/04/79/75/179047975.db2.gz GXSLSQUJKMXHKB-UHFFFAOYSA-N 0 0 289.302 3.674 40 30 CHEBRN Cc1cccc(C)c1/N=C\c1ccc([N+](=O)[O-])cc1 ZINC000104191551 185922709 /nfs/dbraw/zinc/92/27/09/185922709.db2.gz RDUVHEGEZYBPPZ-YBEGLDIGSA-N 0 0 254.289 3.962 40 30 CHEBRN O=C(C=CNc1ccc(F)cc1F)c1ccc(F)cc1 ZINC000105732440 186069542 /nfs/dbraw/zinc/06/95/42/186069542.db2.gz LKQFJICYGLHEBY-BQYQJAHWSA-N 0 0 277.245 3.912 40 30 CHEBRN COc1ccccc1CN/N=C(\C)c1cc(C)ccc1C ZINC000020762393 256798729 /nfs/dbraw/zinc/79/87/29/256798729.db2.gz ACBFMEOFDNEKEA-HMMYKYKNSA-N 0 0 282.387 3.826 40 30 CHEBRN N#Cc1cc(Cl)c(OCc2cccnc2)c(Cl)c1 ZINC000216846977 262341320 /nfs/dbraw/zinc/34/13/20/262341320.db2.gz PLHMOSXJOJVAKQ-UHFFFAOYSA-N 0 0 279.126 3.839 40 30 CHEBRN C=CCOC(=O)/C=C/c1ccc(-c2ccccc2)o1 ZINC000226256088 130822603 /nfs/dbraw/zinc/82/26/03/130822603.db2.gz DBMZCRPLPJTEIE-PKNBQFBNSA-N 0 0 254.285 3.689 40 30 CHEBRN CSc1ncc(SC)c(Nc2ccc(C#N)cc2)n1 ZINC000001685270 169741447 /nfs/dbraw/zinc/74/14/47/169741447.db2.gz MDSGASYOBUBORZ-UHFFFAOYSA-N 0 0 288.401 3.536 40 30 CHEBRN CC(C)(O)C#Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000002386314 169789568 /nfs/dbraw/zinc/78/95/68/169789568.db2.gz OAHSTAWLWFWXDX-UHFFFAOYSA-N 0 0 296.210 3.847 40 30 CHEBRN Cc1cc(N=C2C=C(Cl)C(=O)C(Cl)=C2)ccc1O ZINC000004416891 169966893 /nfs/dbraw/zinc/96/68/93/169966893.db2.gz TZMUZLLMUOESKZ-UHFFFAOYSA-N 0 0 282.126 3.601 40 30 CHEBRN CC1(C)[C@H]2CCC(=O)C=C2CC[C@H]1[C@H]1C=CC(=O)CC1 ZINC000004722235 170005315 /nfs/dbraw/zinc/00/53/15/170005315.db2.gz CLCQBWOMWTYTPG-ZLIFDBKOSA-N 0 0 272.388 3.863 40 30 CHEBRN CSc1sccc1C=NNc1ccc([N+](=O)[O-])cc1 ZINC000004855206 170030843 /nfs/dbraw/zinc/03/08/43/170030843.db2.gz CCLRLFAMLMJPKM-MDWZMJQESA-N 0 0 293.373 3.824 40 30 CHEBRN CC(C)[C@@H](C)C(C)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000005002483 170053087 /nfs/dbraw/zinc/05/30/87/170053087.db2.gz UCJDTZKHMOZKQF-QFPXSISXSA-N 0 0 294.311 3.583 40 30 CHEBRN CC(C)c1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1 ZINC000005138435 170069907 /nfs/dbraw/zinc/06/99/07/170069907.db2.gz WLOUUOGRUBGLOQ-RQZCQDPDSA-N 0 0 284.319 3.559 40 30 CHEBRN C=C(OC)[C@@H]1CC(c2ccc(F)cc2)=NN1c1ccccc1 ZINC000005320078 170085559 /nfs/dbraw/zinc/08/55/59/170085559.db2.gz AMWJQUUOXRRUIB-SFHVURJKSA-N 0 0 296.345 3.969 40 30 CHEBRN CC(C)(C)C1=CC(C(C)(C)C)=C(Br)C(=O)C1=O ZINC000005379546 170091579 /nfs/dbraw/zinc/09/15/79/170091579.db2.gz AFTGSAVHWOUYLB-UHFFFAOYSA-N 0 0 299.208 3.806 40 30 CHEBRN COc1ccc(CC(C)N=Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000005480189 170103680 /nfs/dbraw/zinc/10/36/80/170103680.db2.gz YWYLUJRXFQRBMU-SFQUDFHCSA-N 0 0 299.330 3.634 40 30 CHEBRN CCOP(=O)(OCC)O/N=C(/C)c1ccc(F)cc1 ZINC000005575811 170115240 /nfs/dbraw/zinc/11/52/40/170115240.db2.gz PEXHJFAYRHVMGN-UVTDQMKNSA-N 0 0 289.243 3.747 40 30 CHEBRN CCS(=O)(=O)/C=C(/C#Cc1ccccc1)c1ccccc1 ZINC000005598925 170118323 /nfs/dbraw/zinc/11/83/23/170118323.db2.gz OLLJSKLPNCIVCS-SDXDJHTJSA-N 0 0 296.391 3.514 40 30 CHEBRN Cc1cccc(-c2nc3nc4ccccc4n3cc2C#N)c1 ZINC000005615332 170120240 /nfs/dbraw/zinc/12/02/40/170120240.db2.gz GXLQZVDGDWOMPI-UHFFFAOYSA-N 0 0 284.322 3.730 40 30 CHEBRN C=C1CC[C@@H]([N+](=O)[O-])[C@](C)(N=O)CC[C@@H]2[C@@H]1CC2(C)C ZINC000005741688 170135712 /nfs/dbraw/zinc/13/57/12/170135712.db2.gz IXMGPRFXGAEAOT-RGCMKSIDSA-N 0 0 280.368 3.949 40 30 CHEBRN COc1ccc(OC)c(/C=C/C(=O)c2ccccc2)c1 ZINC000005879857 170149425 /nfs/dbraw/zinc/14/94/25/170149425.db2.gz CFTGFQGJNBMNFR-CSKARUKUSA-N 0 0 268.312 3.600 40 30 CHEBRN Cc1cccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000006234358 170184506 /nfs/dbraw/zinc/18/45/06/170184506.db2.gz UKMFVDSEMIBFEN-BJMVGYQFSA-N 0 0 267.284 3.799 40 30 CHEBRN Clc1cc(Cl)cc(NN=Cc2cccnc2)c1 ZINC000006242727 170184959 /nfs/dbraw/zinc/18/49/59/170184959.db2.gz HLVHLMCUXCMNSG-LZYBPNLTSA-N 0 0 266.131 3.834 40 30 CHEBRN COc1ccc(C(=O)/C=C/c2ccc(C)s2)c(OC)c1 ZINC000006338330 170193486 /nfs/dbraw/zinc/19/34/86/170193486.db2.gz DWWPHPXYTURNLP-VQHVLOKHSA-N 0 0 288.368 3.970 40 30 CHEBRN COc1ccc(C(=O)/C=C/c2sccc2C)c(OC)c1 ZINC000007717929 170298873 /nfs/dbraw/zinc/29/88/73/170298873.db2.gz OOXFVYRXPMAXDW-VOTSOKGWSA-N 0 0 288.368 3.970 40 30 CHEBRN Cc1ccnc(/N=C/c2c(O)ccc3ccccc32)c1 ZINC000013115541 170532877 /nfs/dbraw/zinc/53/28/77/170532877.db2.gz JXLZYMPHURMGGE-YBFXNURJSA-N 0 0 262.312 3.999 40 30 CHEBRN c1ccc(/N=C2/c3ccccc3CN2c2ccccn2)nc1 ZINC000013208451 170539743 /nfs/dbraw/zinc/53/97/43/170539743.db2.gz YRMQBVFWBSSPRJ-UZYVYHOESA-N 0 0 286.338 3.575 40 30 CHEBRN CCc1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)cc1 ZINC000032126550 171713997 /nfs/dbraw/zinc/71/39/97/171713997.db2.gz DKIFXPGIXVDFGH-WEVVVXLNSA-N 0 0 280.323 3.874 40 30 CHEBRN CC(=O)/C=C\c1nnc2ccccc2c1-c1ccc(C)o1 ZINC000033148343 171771906 /nfs/dbraw/zinc/77/19/06/171771906.db2.gz SIBYHHZQKVLWIW-CLFYSBASSA-N 0 0 278.311 3.800 40 30 CHEBRN N#Cc1ccccc1-c1nc2ccc(F)cc2s1 ZINC000045923234 175386970 /nfs/dbraw/zinc/38/69/70/175386970.db2.gz OPZCFSPIOWMIIS-UHFFFAOYSA-N 0 0 254.289 3.974 40 30 CHEBRN CC(C)C(Cl)=NOC(=O)Nc1ccc(F)cc1 ZINC000072135826 176322431 /nfs/dbraw/zinc/32/24/31/176322431.db2.gz BPTQFEISWMIPEQ-GDNBJRDFSA-N 0 0 258.680 3.583 40 30 CHEBRN c1ccc(NN=C(c2ccccc2)c2ccccn2)cc1 ZINC000016450753 260099353 /nfs/dbraw/zinc/09/93/53/260099353.db2.gz YHAQDVBVFQLYTA-DYTRJAOYSA-N 0 0 273.339 3.946 40 30 CHEBRN CCOc1ccc(/N=C/c2ccc(OC)cc2OC)cc1 ZINC000006962592 261375767 /nfs/dbraw/zinc/37/57/67/261375767.db2.gz UTYDKCMHRCMTFM-LDADJPATSA-N 0 0 285.343 3.853 40 30 CHEBRN Cc1c(/C=N/c2ccccc2O)c2ccccc2n1C ZINC000059248294 262387417 /nfs/dbraw/zinc/38/74/17/262387417.db2.gz AOJCAVGHHLZEQJ-WOJGMQOQSA-N 0 0 264.328 3.943 40 30 CHEBRN Fc1cc(OC(F)(F)F)cc2[nH]c(C(F)(F)F)nc21 ZINC000258837235 328130360 /nfs/dbraw/zinc/13/03/60/328130360.db2.gz RJEWWBWVXDVYPL-UHFFFAOYSA-N 0 0 288.122 3.619 40 30 CHEBRN C(=N/c1nnc(-c2ccccc2)s1)\c1ccco1 ZINC000017355314 326852769 /nfs/dbraw/zinc/85/27/69/326852769.db2.gz RSXWGLSKYNNVPR-NTEUORMPSA-N 0 0 255.302 3.549 40 30 CHEBRN N#Cc1cnccc1Oc1ccc(Br)cc1 ZINC000399369629 329451618 /nfs/dbraw/zinc/45/16/18/329451618.db2.gz KCLROEUAZKZQPG-UHFFFAOYSA-N 0 0 275.105 3.508 40 30 CHEBRN C[C@H]1CC(C)(C)N(C)c2cc(Cl)c(C=NO)cc21 ZINC000252160175 334375448 /nfs/dbraw/zinc/37/54/48/334375448.db2.gz PSYDHNWQQXGVIP-VIFPVBQESA-N 0 0 266.772 3.870 40 30 CHEBRN C=CCn1c(C)csc1=Nc1ccc(Cl)cc1 ZINC000065090461 519121628 /nfs/dbraw/zinc/12/16/28/519121628.db2.gz ZREVMYISDDSOKX-UHFFFAOYSA-O 0 0 265.789 3.927 40 30 CHEBRN CCCC[C@H](CC)CN=Nc1ccc([N+](=O)[O-])cn1 ZINC000005139092 520979961 /nfs/dbraw/zinc/97/99/61/520979961.db2.gz WNRPDSCCUJCKQP-ZRRZQRFHSA-N 0 0 264.329 3.604 40 30 CHEBRN O=C(Oc1cccc(/C=N\O)c1)c1cccc2ccccc21 ZINC000216776375 534569344 /nfs/dbraw/zinc/56/93/44/534569344.db2.gz JTHOSVINABRWRK-UNOMPAQXSA-N 0 0 291.306 3.867 40 30 CHEBRN N#CC1(c2cccc(Br)c2)CCCC1 ZINC000036962344 526439066 /nfs/dbraw/zinc/43/90/66/526439066.db2.gz QHQZRWPINSOWTL-UHFFFAOYSA-N 0 0 250.139 3.784 40 30 CHEBRN CC(=O)c1ccc(NC(C)=CC(=O)c2ccc(C)o2)cc1 ZINC000409359798 527287392 /nfs/dbraw/zinc/28/73/92/527287392.db2.gz NQAUBFVXYYOSGR-ZHACJKMWSA-N 0 0 283.327 3.989 40 30 CHEBRN C=C(CCC[C@H](CCCCC)C(C)C)[C@@H](O)CO ZINC000514288212 560035425 /nfs/dbraw/zinc/03/54/25/560035425.db2.gz WSXDAIOFWGXZOY-HOTGVXAUSA-N 0 0 256.430 3.919 40 30 biogenic,in-vitro CHEBRN O=[N+]([O-])c1cc(/N=C\c2ccccc2F)ccc1F ZINC000100040071 566877220 /nfs/dbraw/zinc/87/72/20/566877220.db2.gz PRXUNZATBIJBKH-PXNMLYILSA-N 0 0 262.215 3.624 40 30 CHEBRN CCCC[C@](O)(C#C[C@](O)(CC)CCCC)CC ZINC000001596826 566899678 /nfs/dbraw/zinc/89/96/78/566899678.db2.gz QXKKYGUIDYNRJP-HOTGVXAUSA-N 0 0 254.414 3.652 40 30 CHEBRN C=C1C(=O)OC(C)(C)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000001557251 566900537 /nfs/dbraw/zinc/90/05/37/566900537.db2.gz WCANOPPHPLNDNK-NSHDSACASA-N 0 0 271.143 3.969 40 30 CHEBRN C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)N1CCc3ccccc31)C2 ZINC000001805572 566902710 /nfs/dbraw/zinc/90/27/10/566902710.db2.gz QTGMJZNXKBXVIY-DNVCBOLYSA-N 0 0 281.399 3.958 40 30 CHEBRN CCCCCCC[NH2+]Cc1cnc(SCC)nc1 ZINC000103595996 566956989 /nfs/dbraw/zinc/95/69/89/566956989.db2.gz PSNFVTDKMQZNNU-UHFFFAOYSA-N 0 0 267.442 3.649 40 30 CHEBRN Cc1ccc(NC2=C(C(=O)C(F)(F)F)CCC2)cc1 ZINC000004244982 567019634 /nfs/dbraw/zinc/01/96/34/567019634.db2.gz ABAGZEWUVJVUHM-UHFFFAOYSA-N 0 0 269.266 3.976 40 30 CHEBRN CN(/N=N/c1ccc(C#N)cc1)c1ccc(C#N)cc1 ZINC000016952786 567030385 /nfs/dbraw/zinc/03/03/85/567030385.db2.gz NFYHIJCNICKVFV-VHEBQXMUSA-N 0 0 261.288 3.565 40 30 CHEBRN C[C@@H]1[C@@H](C#N)CN1C(c1ccccc1)c1ccccc1 ZINC000034148163 567046211 /nfs/dbraw/zinc/04/62/11/567046211.db2.gz FWCNLDUDKXUUDF-PBHICJAKSA-N 0 0 262.356 3.620 40 30 CHEBRN CC(C)NC=CC(=O)c1ccc(Br)cc1 ZINC000103554311 567074663 /nfs/dbraw/zinc/07/46/63/567074663.db2.gz FCDZGVNAEPWQKP-FHGRNIPQSA-N 0 0 268.154 3.827 40 30 CHEBRN N#Cc1ccccc1COC(=O)c1cccc(Cl)c1 ZINC000007005054 567078895 /nfs/dbraw/zinc/07/88/95/567078895.db2.gz IKHZIYXVDFCNMU-UHFFFAOYSA-N 0 0 271.703 3.569 40 30 CHEBRN Cc1ccc(C(C)N=Nc2nc(-c3ccccc3)cs2)o1 ZINC000023099201 567081355 /nfs/dbraw/zinc/08/13/55/567081355.db2.gz PNBBOOUATQNWHU-LDADJPATSA-N 0 0 297.383 3.970 40 30 CHEBRN CCOc1cccc(NC=C2CCCCCC2=O)c1 ZINC000033731881 567096021 /nfs/dbraw/zinc/09/60/21/567096021.db2.gz RWDWTQNMEYEVGI-OUKQBFOZSA-N 0 0 259.349 3.914 40 30 CHEBRN CCCn1c(C#N)cc(N)c1Sc1ccc(C)cc1 ZINC000225888167 567149429 /nfs/dbraw/zinc/14/94/29/567149429.db2.gz ADVGYKKWMZGLSJ-UHFFFAOYSA-N 0 0 271.389 3.812 40 30 CHEBRN N#Cc1ccc(/C=C/C(=O)/C=C/c2ccc(C#N)cc2)cc1 ZINC000003106493 567160439 /nfs/dbraw/zinc/16/04/39/567160439.db2.gz FMLMATNLHNZTQO-WGDLNXRISA-N 0 0 284.318 3.726 40 30 CHEBRN CCOC(=O)c1ccc(/N=C/c2ccccc2OC)cc1 ZINC000000131070 567819250 /nfs/dbraw/zinc/81/92/50/567819250.db2.gz CWDFJALWJPSIIY-LDADJPATSA-N 0 0 283.327 3.623 40 30 CHEBRN Cc1ccc([C@@H]2O[C@@]23CCc2ccccc2C3=O)cc1 ZINC000000163806 567821000 /nfs/dbraw/zinc/82/10/00/567821000.db2.gz BGGAPEMJYSEKNM-ZWKOTPCHSA-N 0 0 264.324 3.634 40 30 CHEBRN C/C(=N\NCc1ccccc1Cl)c1ccccc1 ZINC000408710720 567859792 /nfs/dbraw/zinc/85/97/92/567859792.db2.gz WYBUGWBDZQOMPI-LDADJPATSA-N 0 0 258.752 3.854 40 30 CHEBRN Oc1ccc2ccccc2c1/C=N\N=C/c1ccco1 ZINC000016919182 567874038 /nfs/dbraw/zinc/87/40/38/567874038.db2.gz PXAYNARPDOREBP-IWSCKCOWSA-N 0 0 264.284 3.591 40 30 CHEBRN N#C/C(=N\c1ccccc1F)Nc1ccccc1F ZINC000016951445 567874213 /nfs/dbraw/zinc/87/42/13/567874213.db2.gz GBLYFHREDXDIIV-UHFFFAOYSA-N 0 0 257.243 3.630 40 30 CHEBRN C/C(=N/Sc1cccc([N+](=O)[O-])c1)c1ccccc1O ZINC000017021624 567874485 /nfs/dbraw/zinc/87/44/85/567874485.db2.gz LCYMAHOJMZIQHP-GDNBJRDFSA-N 0 0 288.328 3.817 40 30 CHEBRN Cc1cc(O)c(C(C)C)cc1/N=C\c1ccc(O)cc1O ZINC000017288800 567875349 /nfs/dbraw/zinc/87/53/49/567875349.db2.gz ZHFPIEYOZCOZJF-NVMNQCDNSA-N 0 0 285.343 3.986 40 30 CHEBRN CCO[C@H]1CN(C)/C(=N\c2cccc3ccccc32)S1 ZINC000017222903 567875405 /nfs/dbraw/zinc/87/54/05/567875405.db2.gz IMFIUNRDOYGMCP-XNSRXUQDSA-N 0 0 286.400 3.869 40 30 CHEBRN CC(=CNCc1ccccc1)C(=O)c1ccccc1 ZINC000024717413 567882672 /nfs/dbraw/zinc/88/26/72/567882672.db2.gz DWDSTCRKRYMWES-OWBHPGMISA-N 0 0 251.329 3.563 40 30 CHEBRN CCOc1ccccc1/C=C/C(=O)c1ccccc1 ZINC000032107547 567885749 /nfs/dbraw/zinc/88/57/49/567885749.db2.gz ICDGTQZUZLBPQV-OUKQBFOZSA-N 0 0 252.313 3.981 40 30 CHEBRN C=CCc1cc(CNc2ccccc2)cc(OC)c1O ZINC000083514153 567892372 /nfs/dbraw/zinc/89/23/72/567892372.db2.gz PXQGIBAIZGPDKP-UHFFFAOYSA-N 0 0 269.344 3.741 40 30 CHEBRN Cc1cc(-c2ccc(C#N)o2)c([N+](=O)[O-])cc1Cl ZINC000073640509 567893192 /nfs/dbraw/zinc/89/31/92/567893192.db2.gz MHBAOYCXWSUBCO-UHFFFAOYSA-N 0 0 262.652 3.688 40 30 CHEBRN COc1ccc(/C=C/C(=O)c2ccccc2C)cc1 ZINC000057903858 567895002 /nfs/dbraw/zinc/89/50/02/567895002.db2.gz GOEZRNOPDCCKQH-FMIVXFBMSA-N 0 0 252.313 3.900 40 30 CHEBRN C[C@]12CC=C3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2O ZINC000090650295 567907873 /nfs/dbraw/zinc/90/78/73/567907873.db2.gz IUFOPOQNYKRRML-XJWCYLOLSA-N 0 0 286.415 3.799 40 30 CHEBRN CC[C@H]1/C(=N\O)C[C@@H](c2ccco2)N[C@@H]1c1ccco1 ZINC000100492698 567913330 /nfs/dbraw/zinc/91/33/30/567913330.db2.gz RJPIWROLZXALRW-RQVSISSISA-N 0 0 274.320 3.505 40 30 CHEBRN Cc1cccnc1/N=C\c1c(O)ccc2ccccc21 ZINC000101206742 567914698 /nfs/dbraw/zinc/91/46/98/567914698.db2.gz KVJQPVPRIHFWLW-ODLFYWEKSA-N 0 0 262.312 3.999 40 30 CHEBRN CC(Nc1ccc(F)cc1)=C1C(=O)c2ccccc2C1=O ZINC000104223511 567916360 /nfs/dbraw/zinc/91/63/60/567916360.db2.gz HXFSOBUOZFWBMD-VXLYETTFSA-N 0 0 281.286 3.614 40 30 CHEBRN Cc1cc(O)c(C(C)C)cc1/N=C/c1ccc(O)cc1O ZINC000104345119 567916774 /nfs/dbraw/zinc/91/67/74/567916774.db2.gz ZHFPIEYOZCOZJF-GIJQJNRQSA-N 0 0 285.343 3.986 40 30 CHEBRN C=CC(OC(=O)CCCCC)OC(=O)CCCCC ZINC000004428665 567928367 /nfs/dbraw/zinc/92/83/67/567928367.db2.gz XPBLFAYSUGWBLM-UHFFFAOYSA-N 0 0 270.369 3.746 40 30 CHEBRN CC(C)(C)[C@@]1([C@@H]2O[C@H]2c2ccc(Cl)cc2)CO1 ZINC000000500801 567929769 /nfs/dbraw/zinc/92/97/69/567929769.db2.gz NTXHEYMUPOIYSN-SCRDCRAPSA-N 0 0 252.741 3.595 40 30 CHEBRN CC(C)(C)[C@@H]1C[C@@H](C(C)(C)C)C([O-])=C([N+]#N)C1=O ZINC000137156155 567931302 /nfs/dbraw/zinc/93/13/02/567931302.db2.gz YJPAXEHZSANGLT-RKDXNWHRSA-O 0 0 251.350 3.906 40 30 CHEBRN Cc1cc(/C=N/c2ccc(C)cc2[N+](=O)[O-])c(C)n1C ZINC000408791531 567933150 /nfs/dbraw/zinc/93/31/50/567933150.db2.gz ZTEXKAIGURDDDF-CXUHLZMHSA-N 0 0 271.320 3.609 40 30 CHEBRN Cc1ccccc1/N=C\c1ccc(N2CCCC2)o1 ZINC000408850653 567933219 /nfs/dbraw/zinc/93/32/19/567933219.db2.gz QLBYDJJWDQVSNA-ATVHPVEESA-N 0 0 254.333 3.939 40 30 CHEBRN CCc1cccc(C)c1-n1c(C)cc(C=NO)c1C ZINC000408959840 567933544 /nfs/dbraw/zinc/93/35/44/567933544.db2.gz GRYLKAFJWZWOLV-UHFFFAOYSA-N 0 0 256.349 3.773 40 30 CHEBRN C=CCSc1nnc(-c2ccccc2)n1CCC ZINC000409105666 567934002 /nfs/dbraw/zinc/93/40/02/567934002.db2.gz JZZSAELGKBJKSG-UHFFFAOYSA-N 0 0 259.378 3.633 40 30 CHEBRN COc1ccc(C)cc1NC=CC(=O)c1ccccc1 ZINC000409062175 567934176 /nfs/dbraw/zinc/93/41/76/567934176.db2.gz PABIRIORRPFXFP-ZHACJKMWSA-N 0 0 267.328 3.812 40 30 CHEBRN COc1cc2c(cc1/C=N\c1cccc(Cl)c1)OCO2 ZINC000409108014 567934309 /nfs/dbraw/zinc/93/43/09/567934309.db2.gz UYJFZWXDAKFKHW-IUXPMGMMSA-N 0 0 289.718 3.828 40 30 CHEBRN C#CCOc1cccc(CNc2cccc(C)c2)c1 ZINC000409119909 567934353 /nfs/dbraw/zinc/93/43/53/567934353.db2.gz UXFRDTJKVCEUAG-UHFFFAOYSA-N 0 0 251.329 3.619 40 30 CHEBRN COc1ccc(C)cc1NC=C1CCC[C@H](C)C1=O ZINC000409181572 567934826 /nfs/dbraw/zinc/93/48/26/567934826.db2.gz CVNICWNVUSZTJO-IXJPEXDMSA-N 0 0 259.349 3.689 40 30 CHEBRN CCCCn1c(C#N)cc(N)c1Oc1ccccc1OC ZINC000225883177 567939125 /nfs/dbraw/zinc/93/91/25/567939125.db2.gz JAQVKDVZWYHUFC-UHFFFAOYSA-N 0 0 285.347 3.543 40 30 CHEBRN Clc1ccc(CN/N=C/c2c[nH]c3ccccc23)cc1 ZINC000010118858 567940189 /nfs/dbraw/zinc/94/01/89/567940189.db2.gz CTTBHTXAQHGETH-RGVLZGJSSA-N 0 0 283.762 3.945 40 30 CHEBRN CC[C@@H](C)Sc1nc(N)c(C#N)c(C2CCCCC2)n1 ZINC000225894870 567942779 /nfs/dbraw/zinc/94/27/79/567942779.db2.gz FJRRWZHVNJRNON-SNVBAGLBSA-N 0 0 290.436 3.869 40 30 CHEBRN CC(C)c1ccc2c(c1)c1c3n2CCN(CC#N)[C@H]3CCC1 ZINC000019227808 567944374 /nfs/dbraw/zinc/94/43/74/567944374.db2.gz IOXXLRPDPIVRCZ-SFHVURJKSA-N 0 0 293.414 3.981 40 30 CHEBRN N#CCc1ccc(NC(=S)NC2CCCCCC2)cc1 ZINC000225353090 567952916 /nfs/dbraw/zinc/95/29/16/567952916.db2.gz OVLPXFAANPCMLX-UHFFFAOYSA-N 0 0 287.432 3.762 40 30 CHEBRN O=[N+]([O-])c1cccc(S/N=C/c2ccccc2)c1 ZINC000016979896 570226067 /nfs/dbraw/zinc/22/60/67/570226067.db2.gz NMCJQEYNAYHPBM-GXDHUFHOSA-N 0 0 258.302 3.721 40 30 CHEBRN c1ccc(/N=C2\c3ccccc3CN2c2ccccn2)nc1 ZINC000102969175 570260397 /nfs/dbraw/zinc/26/03/97/570260397.db2.gz YRMQBVFWBSSPRJ-DYTRJAOYSA-N 0 0 286.338 3.575 40 30 CHEBRN COc1ccc(/C=N\O)cc1OCc1ccccc1Cl ZINC000011863772 570336321 /nfs/dbraw/zinc/33/63/21/570336321.db2.gz VTAGZKWHEAFYLX-MFOYZWKCSA-N 0 0 291.734 3.736 40 30 CHEBRN Cc1sc(NC(=O)c2cccnc2Cl)c(C#N)c1C ZINC000006254886 570349902 /nfs/dbraw/zinc/34/99/02/570349902.db2.gz KEFMHVBDUFWCJT-UHFFFAOYSA-N 0 0 291.763 3.537 40 30 CHEBRN N#Cc1cccn1-c1ccc(Cl)cc1Br ZINC000223731249 570348744 /nfs/dbraw/zinc/34/87/44/570348744.db2.gz OYZUVEZHUDTWIU-UHFFFAOYSA-N 0 0 281.540 3.765 40 30 CHEBRN N#Cc1cccn1-c1ccc(Br)c(Cl)c1 ZINC000223730483 570348814 /nfs/dbraw/zinc/34/88/14/570348814.db2.gz GUAMGRAHLKMZKO-UHFFFAOYSA-N 0 0 281.540 3.765 40 30 CHEBRN N#Cc1cnc2ccc(C(F)(F)F)cc2c1Cl ZINC000016697586 570366531 /nfs/dbraw/zinc/36/65/31/570366531.db2.gz DKMFLPBZMCGHMJ-UHFFFAOYSA-N 0 0 256.614 3.779 40 30 CHEBRN C[C@@H]1CCC[C@](C#N)(NC(=O)c2ccc(Cl)c(F)c2)C1 ZINC000155436460 570383268 /nfs/dbraw/zinc/38/32/68/570383268.db2.gz XYIFVSJWYVTAAU-BMIGLBTASA-N 0 0 294.757 3.681 40 30 CHEBRN O=C(C=Cc1ccccc1)C=C(O)C=Cc1ccccc1 ZINC000001651125 570383863 /nfs/dbraw/zinc/38/38/63/570383863.db2.gz UXLWOYFDJVFCBR-PHEQNACWSA-N 0 0 276.335 3.942 40 30 CHEBRN CCCCCCCOc1ccc(O)c(C(C)=O)c1 ZINC000685937864 570389435 /nfs/dbraw/zinc/38/94/35/570389435.db2.gz XRXGKIZLWCRUDM-UHFFFAOYSA-N 0 0 250.338 3.944 40 30 CHEBRN N#Cc1c(N)ncc(-c2ccccc2)c1-c1ccccc1 ZINC000039242301 570401152 /nfs/dbraw/zinc/40/11/52/570401152.db2.gz MVUNSHITUDZHSC-UHFFFAOYSA-N 0 0 271.323 3.869 40 30 CHEBRN CC(=O)c1sc(NC(=O)c2ccccc2C)c(C#N)c1C ZINC000409071039 1127763979 /nfs/dbraw/zinc/76/39/79/1127763979.db2.gz OBWFURYGXYFNRW-UHFFFAOYSA-N 0 0 298.367 3.692 40 30 CHEBRN O=C1c2ccccc2C/C1=C\c1c[nH]c2ccccc12 ZINC000103167714 1120015217 /nfs/dbraw/zinc/01/52/17/1120015217.db2.gz CSROMUWJGQGRAV-JLHYYAGUSA-N 0 0 259.308 3.990 40 30 CHEBRN CCOc1ccc(C(=O)n2cc(C#N)c3ccccc32)cc1 ZINC000226361593 1121250475 /nfs/dbraw/zinc/25/04/75/1121250475.db2.gz PVTMESUBBDTFNO-UHFFFAOYSA-N 0 0 290.322 3.600 40 30 CHEBRN Cc1cc(C#N)c(C)n1-c1ccccc1OC(C)C ZINC000223711058 1125444962 /nfs/dbraw/zinc/44/49/62/1125444962.db2.gz HMDKQSZZFMNJSY-UHFFFAOYSA-N 0 0 254.333 3.753 40 30 CHEBRN CC1=CC(C)(C)N(C)c2cc(Cl)c(/C=N\O)cc21 ZINC000113814830 136533325 /nfs/dbraw/zinc/53/33/25/136533325.db2.gz VMMGMFCMOVUBIL-PXNMLYILSA-N 0 0 264.756 3.780 40 30 CHEBRN Cc1ccc(C(=O)C=CNc2ccc(O)cc2)cc1 ZINC000100188740 185708371 /nfs/dbraw/zinc/70/83/71/185708371.db2.gz FMUNGQDMWGOZHK-ZHACJKMWSA-N 0 0 253.301 3.509 40 30 CHEBRN O/N=C\c1cn(Cc2ccc(F)cc2)c2ccccc12 ZINC000101603923 185749264 /nfs/dbraw/zinc/74/92/64/185749264.db2.gz JBYOZROPLBDRKO-NVMNQCDNSA-N 0 0 268.291 3.637 40 30 CHEBRN N#Cc1ccc(/N=C\c2ccc(N3CCCC3)cc2)cc1 ZINC000106064823 186100316 /nfs/dbraw/zinc/10/03/16/186100316.db2.gz LGLITSPYTHBHCF-ZHZULCJRSA-N 0 0 275.355 3.909 40 30 CHEBRN N#Cc1ccc(Cn2ccc(-c3cccs3)n2)cc1 ZINC000216692009 189705807 /nfs/dbraw/zinc/70/58/07/189705807.db2.gz BYLAEDOWOKGWBT-UHFFFAOYSA-N 0 0 265.341 3.532 40 30 CHEBRN CCCCCOc1ccc(CN=Nc2ocnc2C#N)cc1 ZINC000026770246 256842575 /nfs/dbraw/zinc/84/25/75/256842575.db2.gz FPTJGFORUZBWAU-YBFXNURJSA-N 0 0 298.346 3.561 40 30 CHEBRN COc1cc(C)c(C#N)c(SCc2ccccc2)n1 ZINC000095117463 184946481 /nfs/dbraw/zinc/94/64/81/184946481.db2.gz QRXASVOLBSQBMU-UHFFFAOYSA-N 0 0 270.357 3.563 40 30 CHEBRN N#Cc1cccc(OCCCCOc2ccccc2)c1 ZINC000001749594 169754348 /nfs/dbraw/zinc/75/43/48/169754348.db2.gz LYCNWYZGYJVVQG-UHFFFAOYSA-N 0 0 267.328 3.796 40 30 CHEBRN N#C[C@H]1C[C@]2(Cl)C[C@@]1(Cl)C(Cl)=C2Cl ZINC000004683816 169997892 /nfs/dbraw/zinc/99/78/92/169997892.db2.gz RMKPCPDJYNNRLD-WDZBIPAOSA-N 0 0 256.947 3.578 40 30 CHEBRN C/C(=N\c1ccccc1N)c1cc2ccccc2oc1=O ZINC000004701591 170001455 /nfs/dbraw/zinc/00/14/55/170001455.db2.gz CVWWEHRSZSZKHC-YBFXNURJSA-N 0 0 278.311 3.516 40 30 CHEBRN O/N=C1\CCCCCC[C@H]1n1cnc2ccccc21 ZINC000005338695 170087421 /nfs/dbraw/zinc/08/74/21/170087421.db2.gz HMEUCJFXOPAKCF-OVGFGYAMSA-N 0 0 257.337 3.762 40 30 CHEBRN CN(C)c1ccc(/C=C/C=N/N=C\c2ccccc2O)cc1 ZINC000005422971 170097742 /nfs/dbraw/zinc/09/77/42/170097742.db2.gz WNHBKZGOPMDTJB-OUJTVKGUSA-N 0 0 293.370 3.576 40 30 CHEBRN N#Cc1cccc([C@H]2SCc3nc4ccccc4n32)c1 ZINC000005594429 170117784 /nfs/dbraw/zinc/11/77/84/170117784.db2.gz IUXOVSWNHQLVOW-MRXNPFEDSA-N 0 0 277.352 3.702 40 30 CHEBRN CSC(=Nc1ccccc1)NN=Cc1ccccc1 ZINC000005798530 170141769 /nfs/dbraw/zinc/14/17/69/170141769.db2.gz XNDGCGQHPKWRSQ-VBKFSLOCSA-N 0 0 269.373 3.852 40 30 CHEBRN N#Cc1ccccc1OCc1ccc(Br)cc1 ZINC000006322819 170191571 /nfs/dbraw/zinc/19/15/71/170191571.db2.gz PSJNIAZCLNJFTG-UHFFFAOYSA-N 0 0 288.144 3.900 40 30 CHEBRN C=CCN(C(=S)NCc1ccccc1)c1ccccc1 ZINC000006335125 170193080 /nfs/dbraw/zinc/19/30/80/170193080.db2.gz CPXJNVOLPRYUHO-UHFFFAOYSA-N 0 0 282.412 3.754 40 30 CHEBRN CCOc1ccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000006339133 170193823 /nfs/dbraw/zinc/19/38/23/170193823.db2.gz VXUDRZWKURPKSC-DHZHZOJOSA-N 0 0 297.310 3.890 40 30 CHEBRN FC(F)(F)c1ccccc1NN=Cc1cccnc1 ZINC000006673924 170224887 /nfs/dbraw/zinc/22/48/87/170224887.db2.gz PFMBAXZWZPFVCJ-GIJQJNRQSA-N 0 0 265.238 3.546 40 30 CHEBRN O=C1CCCCC1=CNc1ccc([N+](=O)[O-])c(Cl)c1 ZINC000007881339 170305753 /nfs/dbraw/zinc/30/57/53/170305753.db2.gz QHJPESLGPWGWJZ-CMDGGOBGSA-N 0 0 280.711 3.687 40 30 CHEBRN Cc1ccccc1NN=C1c2cc(F)ccc2NC1=O ZINC000007892259 170306505 /nfs/dbraw/zinc/30/65/05/170306505.db2.gz MCUOKXBQVOMYEM-UHFFFAOYSA-N 0 0 269.279 3.552 40 30 CHEBRN CC(C)c1ccc2c(c1)C(=NNc1ccccn1)C(=O)N2 ZINC000007994016 170312889 /nfs/dbraw/zinc/31/28/89/170312889.db2.gz NBMNNEKHLDGARU-UHFFFAOYSA-N 0 0 280.331 3.623 40 30 CHEBRN Cc1cccc(C)c1/N=C/c1ccc([N+](=O)[O-])cc1 ZINC000017062879 170724744 /nfs/dbraw/zinc/72/47/44/170724744.db2.gz RDUVHEGEZYBPPZ-MHWRWJLKSA-N 0 0 254.289 3.962 40 30 CHEBRN CCSC1=CC(=O)C[C@H](c2ccc3c(c2)OCO3)S1 ZINC000026896849 171502367 /nfs/dbraw/zinc/50/23/67/171502367.db2.gz ZQPYCFWKTTZPQI-CYBMUJFWSA-N 0 0 294.397 3.757 40 30 CHEBRN C#CCSc1nc2sc(C)nc2c(-c2ccccc2)n1 ZINC000035682642 172353465 /nfs/dbraw/zinc/35/34/65/172353465.db2.gz MAKWAGIEKZLKRA-UHFFFAOYSA-N 0 0 297.408 3.787 40 30 CHEBRN CCc1ccc2c(c1)N[C@]1(C=C(C)OC(C)=C1C(C)=O)O2 ZINC000040546420 174325008 /nfs/dbraw/zinc/32/50/08/174325008.db2.gz CRBUPUVDHQBDMB-QGZVFWFLSA-N 0 0 285.343 3.547 40 30 CHEBRN CCOc1cc(C=NNc2ccccc2)cc(Cl)c1O ZINC000043776114 175105482 /nfs/dbraw/zinc/10/54/82/175105482.db2.gz XMXICJJBSCGSLA-LICLKQGHSA-N 0 0 290.750 3.890 40 30 CHEBRN C[C@H](CCc1ccccc1)Nc1ccc(N)cc1C#N ZINC000044482548 175179822 /nfs/dbraw/zinc/17/98/22/175179822.db2.gz DUHZAIVWELFRFD-CYBMUJFWSA-N 0 0 265.360 3.574 40 30 CHEBRN CCOP(=O)(OCC)O/N=C(\C)c1cccc(C)c1 ZINC000004963884 260016895 /nfs/dbraw/zinc/01/68/95/260016895.db2.gz ZYXNDFARKWXAST-WYMLVPIESA-N 0 0 285.280 3.917 40 30 CHEBRN Nc1ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c1 ZINC000037497093 260113083 /nfs/dbraw/zinc/11/30/83/260113083.db2.gz KVIAMVRFDYLMOG-UHFFFAOYSA-N 0 0 291.166 3.567 40 30 CHEBRN C#Cc1cccc(OCC(=O)c2ccc(Cl)cc2)c1 ZINC000199733390 260311971 /nfs/dbraw/zinc/31/19/71/260311971.db2.gz ZJEHUCCWHBEUFX-UHFFFAOYSA-N 0 0 270.715 3.583 40 30 CHEBRN Cn1cccc1/C=N\c1ccccc1Br ZINC000409100476 261136996 /nfs/dbraw/zinc/13/69/96/261136996.db2.gz NUDOVGFKGQXPKV-ZROIWOOFSA-N 0 0 263.138 3.538 40 30 CHEBRN C#CCOc1ccc(CNc2ccc(C)cc2)cc1OC ZINC000409112995 261137886 /nfs/dbraw/zinc/13/78/86/261137886.db2.gz GCIPLSYRLDTYIW-UHFFFAOYSA-N 0 0 281.355 3.628 40 30 CHEBRN C=CCc1cc(/C=N/c2ccc(O)cc2)cc(OCC)c1O ZINC000059248546 262387489 /nfs/dbraw/zinc/38/74/89/262387489.db2.gz DLXBRJONMXWFLP-XDHOZWIPSA-N 0 0 297.354 3.976 40 30 CHEBRN CCCCCCCCCCN(CCO)C(=O)OCC ZINC000100934513 517553484 /nfs/dbraw/zinc/55/34/84/517553484.db2.gz LZIWNQJKYAXJJQ-UHFFFAOYSA-N 0 0 273.417 3.578 40 30 CHEBRN C=C(C)CSc1nnc(-c2ccc(F)cc2)o1 ZINC000045951921 518625349 /nfs/dbraw/zinc/62/53/49/518625349.db2.gz OJUIATWHHLUDDO-UHFFFAOYSA-N 0 0 250.298 3.544 40 30 CHEBRN C=CCCCCCCCCC(=O)NC[C@@H]1CCCCO1 ZINC000005022153 518697885 /nfs/dbraw/zinc/69/78/85/518697885.db2.gz DMWUJSKSHBLVNC-INIZCTEOSA-N 0 0 281.440 3.979 40 30 CHEBRN C=CCn1c(C#N)cc(N)c1Oc1cc(C)ccc1C ZINC000225885077 534428601 /nfs/dbraw/zinc/42/86/01/534428601.db2.gz GQCDSNCVBRRXAN-UHFFFAOYSA-N 0 0 267.332 3.537 40 30 CHEBRN CCCCCCCN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000100291604 519946320 /nfs/dbraw/zinc/94/63/20/519946320.db2.gz HAPHKPXFYXPWDK-ZROIWOOFSA-N 0 0 294.311 3.871 40 30 CHEBRN CCOc1ccccc1/C=C/C(=O)c1cccc([N+](=O)[O-])c1 ZINC000005128408 521447988 /nfs/dbraw/zinc/44/79/88/521447988.db2.gz DVOKYABWMUWQOO-ZHACJKMWSA-N 0 0 297.310 3.890 40 30 CHEBRN COc1ccc(C(=O)C=CNc2cccc(C(C)=O)c2)cc1 ZINC000100975139 523543785 /nfs/dbraw/zinc/54/37/85/523543785.db2.gz QAGABUCMVOMFSC-KHPPLWFESA-N 0 0 295.338 3.706 40 30 CHEBRN C#CCOc1ccc(CNc2ccc(C)cc2C)cc1 ZINC000409119093 527106633 /nfs/dbraw/zinc/10/66/33/527106633.db2.gz PNNXSSAEOCGTQP-UHFFFAOYSA-N 0 0 265.356 3.928 40 30 CHEBRN C#CCOc1ccccc1CNc1ccc(OCC)cc1 ZINC000019230446 527129649 /nfs/dbraw/zinc/12/96/49/527129649.db2.gz GLKRDGDSAPOGAM-UHFFFAOYSA-N 0 0 281.355 3.709 40 30 CHEBRN C=CCc1cc(C(=O)NCc2ccccc2C)ccc1OC ZINC000408706022 527233310 /nfs/dbraw/zinc/23/33/10/527233310.db2.gz SXFPSKVCMXWYFE-UHFFFAOYSA-N 0 0 295.382 3.662 40 30 CHEBRN CCCCCCCCCCC[N+]1([O-])CCOCC1 ZINC000001565883 528124693 /nfs/dbraw/zinc/12/46/93/528124693.db2.gz SBEUNSRKBYTYMS-UHFFFAOYSA-N 0 0 257.418 3.862 40 30 CHEBRN CCCCCCCCNC(=O)[C@@H]1C[C@H]2CC[C@@H]1C2 ZINC000097941752 528129721 /nfs/dbraw/zinc/12/97/21/528129721.db2.gz VRXPEUSEHLITSD-RRFJBIMHSA-N 0 0 251.414 3.899 40 30 CHEBRN CCCCCCCCc1c(C)nc(N2CCCC2)[nH]c1=O ZINC000098048799 528132728 /nfs/dbraw/zinc/13/27/28/528132728.db2.gz VYKGARKIZIZYLC-UHFFFAOYSA-N 0 0 291.439 3.994 40 30 CHEBRN CCCCCCOc1ccc(/C=N\O)cc1OCC ZINC000011860153 528146975 /nfs/dbraw/zinc/14/69/75/528146975.db2.gz GMWIQQSCBQGZRJ-VBKFSLOCSA-N 0 0 265.353 3.853 40 30 CHEBRN C=C(CCC[C@@H](CCCCC)C(C)C)[C@H](O)CO ZINC000514288213 560035429 /nfs/dbraw/zinc/03/54/29/560035429.db2.gz WSXDAIOFWGXZOY-HZPDHXFCSA-N 0 0 256.430 3.919 40 30 biogenic,in-vitro CHEBRN CCCCC[C@@](C)(O)C#C[C@](C)(O)CCCCC ZINC000001670922 566899671 /nfs/dbraw/zinc/89/96/71/566899671.db2.gz FNYZVVKXIJDMPU-HZPDHXFCSA-N 0 0 254.414 3.652 40 30 CHEBRN N#Cc1ccc(/C=C2\Sc3ccccc3C2=O)cc1 ZINC000000161083 566945433 /nfs/dbraw/zinc/94/54/33/566945433.db2.gz ORQXYWNHSALYQM-DHDCSXOGSA-N 0 0 263.321 3.888 40 30 CHEBRN CC(=CCc1ccco1)N=Nc1ccc([N+](=O)[O-])cc1 ZINC000028627738 566953705 /nfs/dbraw/zinc/95/37/05/566953705.db2.gz YNAXMLAOOUQJLX-VDGJTISKSA-N 0 0 271.276 3.689 40 30 CHEBRN Cc1ccc(-c2nc(C#N)c(NCc3cccnc3)o2)cc1 ZINC000027023930 566984403 /nfs/dbraw/zinc/98/44/03/566984403.db2.gz HHRJGHCAEWHIEO-UHFFFAOYSA-N 0 0 290.326 3.529 40 30 CHEBRN Cc1ccc(O)c(NC=CC(=O)c2ccccc2)c1 ZINC000144675756 566991337 /nfs/dbraw/zinc/99/13/37/566991337.db2.gz QUBNSWQHPPRJAJ-MDZDMXLPSA-N 0 0 253.301 3.509 40 30 CHEBRN COc1ccc(/C=C(/C(C)=O)c2ccccc2)cc1 ZINC000001624975 566997062 /nfs/dbraw/zinc/99/70/62/566997062.db2.gz AJFPBFJFTYMQKK-ATVHPVEESA-N 0 0 252.313 3.825 40 30 CHEBRN COc1ccc2oc(C(=O)Nc3ccc(C#N)cc3)cc2c1 ZINC000008166204 567079288 /nfs/dbraw/zinc/07/92/88/567079288.db2.gz CVTHZMBSAPTOON-UHFFFAOYSA-N 0 0 292.294 3.565 40 30 CHEBRN CCOc1ccccc1/C=N/NCc1ccc(Cl)cc1 ZINC000010118679 567081933 /nfs/dbraw/zinc/08/19/33/567081933.db2.gz QPXUPQKMIZBFFV-XDHOZWIPSA-N 0 0 288.778 3.862 40 30 CHEBRN CCc1ccc(C=NNc2ccc([N+](=O)[O-])cc2)cc1 ZINC000138142785 567095841 /nfs/dbraw/zinc/09/58/41/567095841.db2.gz RLKNIWMQRHBHKU-WJDWOHSUSA-N 0 0 269.304 3.603 40 30 CHEBRN CCOc1ccc(/C=C\C(=O)c2ccccc2)cc1 ZINC000013139306 567115951 /nfs/dbraw/zinc/11/59/51/567115951.db2.gz ABJALCOAMMGTJD-RAXLEYEMSA-N 0 0 252.313 3.981 40 30 CHEBRN Cc1ccccc1OCCn1c(C#N)cc(N)c1CC(C)C ZINC000225862054 567147903 /nfs/dbraw/zinc/14/79/03/567147903.db2.gz CADVUAFKTNPNJO-UHFFFAOYSA-N 0 0 297.402 3.528 40 30 CHEBRN CCCCn1c(C#N)cc(N)c1Cc1cccc(C)c1 ZINC000225852011 567147934 /nfs/dbraw/zinc/14/79/34/567147934.db2.gz GZYJJAGCXDMKPL-UHFFFAOYSA-N 0 0 267.376 3.641 40 30 CHEBRN CCCCOc1ccc(NC(=O)C(C)(C)C)c(C#N)c1 ZINC000225785552 567149259 /nfs/dbraw/zinc/14/92/59/567149259.db2.gz DJTHVJFWZZOUEF-UHFFFAOYSA-N 0 0 274.364 3.722 40 30 CHEBRN O=C(/C=C/c1ccccc1)C[C@H](O)CCc1ccccc1 ZINC000031166008 567178052 /nfs/dbraw/zinc/17/80/52/567178052.db2.gz OUAINJWTDRNZIJ-XSSIKURBSA-N 0 0 280.367 3.653 40 30 biogenic,in-vitro CHEBRN N#Cc1sc2nc3c(c(C(F)(F)F)c2c1N)CCCC3 ZINC000004228004 567193207 /nfs/dbraw/zinc/19/32/07/567193207.db2.gz PTKXGEYQXKIHPE-UHFFFAOYSA-N 0 0 297.305 3.648 40 30 CHEBRN CCCCCCCCCC(=O)C(=O)c1ccc(O)cc1[O-] ZINC000001563296 567837960 /nfs/dbraw/zinc/83/79/60/567837960.db2.gz KHYIFVRHOKNANE-UHFFFAOYSA-N 0 0 292.375 3.990 40 30 CHEBRN O=C(c1ccccc1)[C@@H]1O[C@@H]1c1ccccc1Cl ZINC000001593379 567838993 /nfs/dbraw/zinc/83/89/93/567838993.db2.gz VZMITBKGWNGKCL-CABCVRRESA-N 0 0 258.704 3.663 40 30 CHEBRN N#C[C@](/C=C/c1ccccc1)(NO)Nc1cccc(Cl)c1 ZINC000001614022 567839449 /nfs/dbraw/zinc/83/94/49/567839449.db2.gz UQQPGRGXPZWEIL-SCOAYWHSSA-N 0 0 299.761 3.664 40 30 CHEBRN CC(C)(C)NN=C(c1ccccc1)c1ccccc1 ZINC000001615136 567839523 /nfs/dbraw/zinc/83/95/23/567839523.db2.gz TXZUFXUZNNOHMQ-UHFFFAOYSA-N 0 0 252.361 3.827 40 30 CHEBRN Cc1c2ccccc2[nH]c1C1=CC(=O)c2ccccc2C1=O ZINC000001691947 567841822 /nfs/dbraw/zinc/84/18/22/567841822.db2.gz LQRMLBLKTYEQIP-UHFFFAOYSA-N 0 0 287.318 3.939 40 30 CHEBRN Cc1cccc(C)c1NC1=CC(=O)C(=O)c2ccccc21 ZINC000001707100 567842153 /nfs/dbraw/zinc/84/21/53/567842153.db2.gz DFUVGEUZQJQNDU-UHFFFAOYSA-N 0 0 277.323 3.522 40 30 CHEBRN CCCCCCOC(=O)[C@]1(C)O[C@@H]1c1ccccc1 ZINC000001734129 567842776 /nfs/dbraw/zinc/84/27/76/567842776.db2.gz HJASZXNFBZQHLE-GDBMZVCRSA-N 0 0 262.349 3.640 40 30 CHEBRN Cc1cc2c(c(C)c1)NC(=O)/C2=C\C(=O)c1ccccc1 ZINC000005493194 567859368 /nfs/dbraw/zinc/85/93/68/567859368.db2.gz ZEUQWGKSPURZFI-GDNBJRDFSA-N 0 0 277.323 3.522 40 30 CHEBRN COc1ccc(/C=N/c2oc(C)c(C)c2C#N)cc1OC ZINC000408718800 567860377 /nfs/dbraw/zinc/86/03/77/567860377.db2.gz KLRTZFWWZOIHTN-GIJQJNRQSA-N 0 0 284.315 3.536 40 30 CHEBRN O=C(C=C(Nc1ccccc1)c1cccnc1)C(F)(F)F ZINC000408751356 567860866 /nfs/dbraw/zinc/86/08/66/567860866.db2.gz GIPQPHPFGWPWCV-LCYFTJDESA-N 0 0 292.260 3.666 40 30 CHEBRN CN1C=CC(=C/C=C2\C=CC(=O)C(C(C)(C)C)=C2)C=C1 ZINC000014982346 567869786 /nfs/dbraw/zinc/86/97/86/567869786.db2.gz PNRLDHBQABKNSE-GIDUJCDVSA-N 0 0 267.372 3.923 40 30 CHEBRN O=C(C=C1SCCCS1)/C=C/c1ccco1 ZINC000016430044 567872758 /nfs/dbraw/zinc/87/27/58/567872758.db2.gz BLUNVAWQGVVNMY-SNAWJCMRSA-N 0 0 252.360 3.573 40 30 CHEBRN COc1ccc(/C=C(\C(C)=O)C(=O)c2ccccc2)cc1 ZINC000016957433 567874311 /nfs/dbraw/zinc/87/43/11/567874311.db2.gz UENRSKPLRKDOTP-SFQUDFHCSA-N 0 0 280.323 3.551 40 30 CHEBRN CC(C)/N=C(\c1ccccc1)N(O)c1ccccc1 ZINC000016929388 567874329 /nfs/dbraw/zinc/87/43/29/567874329.db2.gz KSYIJXRYOLGDOA-WUKNDPDISA-N 0 0 254.333 3.737 40 30 CHEBRN N#CCc1ccc(NC(=S)Nc2ccc(F)cc2)cc1 ZINC000018145479 567876706 /nfs/dbraw/zinc/87/67/06/567876706.db2.gz XQHWQXDGGJPPPT-UHFFFAOYSA-N 0 0 285.347 3.701 40 30 CHEBRN COc1ccc(C(=O)C=C(C)Nc2ccc(O)cc2)cc1 ZINC000032100321 567885407 /nfs/dbraw/zinc/88/54/07/567885407.db2.gz ZBNFLYIMMRCQKP-VAWYXSNFSA-N 0 0 283.327 3.599 40 30 CHEBRN O=C(C=CNc1ccncc1)c1ccc(Cl)cc1 ZINC000032100130 567885636 /nfs/dbraw/zinc/88/56/36/567885636.db2.gz QLMWXHUQMKKRPB-JXMROGBWSA-N 0 0 258.708 3.544 40 30 CHEBRN CCOc1ccccc1/C=C/C(=O)c1ccc(OC)cc1 ZINC000032128255 567885914 /nfs/dbraw/zinc/88/59/14/567885914.db2.gz YXCZJHXAKSQQIX-JLHYYAGUSA-N 0 0 282.339 3.990 40 30 CHEBRN CCCCCCCCNC(=S)NN1[C@H](C)CCC[C@@H]1C ZINC000100980500 567914298 /nfs/dbraw/zinc/91/42/98/567914298.db2.gz HZPQRWGBXLUXRS-GASCZTMLSA-N 0 0 299.528 3.989 40 30 CHEBRN O/N=C1/CCC=CCC[C@@H]1Sc1nc2ccccc2[nH]1 ZINC000100965895 567914382 /nfs/dbraw/zinc/91/43/82/567914382.db2.gz CGFHGPOGYLPSGF-AXROASEVSA-N 0 0 287.388 3.984 40 30 CHEBRN CCCCCCCCNC(=S)NN1[C@H](C)CCC[C@H]1C ZINC000100980504 567914384 /nfs/dbraw/zinc/91/43/84/567914384.db2.gz HZPQRWGBXLUXRS-HUUCEWRRSA-N 0 0 299.528 3.989 40 30 CHEBRN Cc1cc2c(n1-c1ccccc1)CC(C)(C)C/C2=N/O ZINC000101023557 567914539 /nfs/dbraw/zinc/91/45/39/567914539.db2.gz MFDVDCYYUZARIN-SDXDJHTJSA-N 0 0 268.360 3.936 40 30 CHEBRN COc1ccc(/N=C(/C)c2ccc(OC)cc2)cc1 ZINC000104343810 567916819 /nfs/dbraw/zinc/91/68/19/567916819.db2.gz UFKQRFKJIPICMZ-ATVHPVEESA-N 0 0 255.317 3.845 40 30 CHEBRN CC[C@H]1CC[C@H](C(=O)Oc2ccc(C#N)cc2)CC1 ZINC000248165186 567928740 /nfs/dbraw/zinc/92/87/40/567928740.db2.gz NTTNYGMLOVNUEY-MQMHXKEQSA-N 0 0 257.333 3.680 40 30 CHEBRN Cc1ccc(OCCn2c(C#N)cc(N)c2CC(C)C)cc1 ZINC000225861580 567929644 /nfs/dbraw/zinc/92/96/44/567929644.db2.gz PZTGSFQEGVIFGO-UHFFFAOYSA-N 0 0 297.402 3.528 40 30 CHEBRN COc1ccc(/C(C)=N\N=C(\C)c2ccc(OC)cc2)cc1 ZINC000004397997 567932424 /nfs/dbraw/zinc/93/24/24/567932424.db2.gz GHKNYIKKEJMSCR-AXPXABNXSA-N 0 0 296.370 3.937 40 30 CHEBRN C=CCSc1nc(-c2ccc(OC)cc2)ccc1C#N ZINC000004451067 567932570 /nfs/dbraw/zinc/93/25/70/567932570.db2.gz LIXVALWAFSKIFZ-UHFFFAOYSA-N 0 0 282.368 3.907 40 30 CHEBRN CCCCCCCCNC(=O)c1ccc2cnncc2c1 ZINC000408975992 567933851 /nfs/dbraw/zinc/93/38/51/567933851.db2.gz DITWCEVGDVQPBF-UHFFFAOYSA-N 0 0 285.391 3.720 40 30 CHEBRN CCOc1ccccc1/N=C/c1cc2c(cc1OC)OCO2 ZINC000409065547 567933912 /nfs/dbraw/zinc/93/39/12/567933912.db2.gz JGMXVZAFXJUBET-VCHYOVAHSA-N 0 0 299.326 3.573 40 30 CHEBRN COc1ccc(C)cc1NC=CC(=O)c1ccc(F)cc1 ZINC000409068263 567933936 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170188681 /nfs/dbraw/zinc/18/86/81/170188681.db2.gz PPHRFUWLXFWMBR-VCHYOVAHSA-N 0 0 276.343 3.693 40 30 CHEBRN COc1ccc(C(=O)/C=C/c2cccc(F)c2)cc1OC ZINC000006341186 170194056 /nfs/dbraw/zinc/19/40/56/170194056.db2.gz LIDHZROEHHJVMZ-SOFGYWHQSA-N 0 0 286.302 3.739 40 30 CHEBRN COc1ccc([C@H](C#N)CC(=O)c2ccccc2)cc1 ZINC000006411343 170199039 /nfs/dbraw/zinc/19/90/39/170199039.db2.gz IVFDCPLFZOXQFJ-HNNXBMFYSA-N 0 0 265.312 3.575 40 30 CHEBRN C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)Nc1ccc3c(c1)OCO3)C2 ZINC000007011463 170262486 /nfs/dbraw/zinc/26/24/86/170262486.db2.gz UHQWAQMBHPJBTQ-SGTLLEGYSA-N 0 0 299.370 3.736 40 30 CHEBRN C=CCOc1cccc(NC(=O)COc2cccc(C)c2)c1 ZINC000008904930 170357990 /nfs/dbraw/zinc/35/79/90/170357990.db2.gz YWWGZYUOQDBJEC-UHFFFAOYSA-N 0 0 297.354 3.577 40 30 CHEBRN Cc1ccc(C(=O)/C=C\c2cccc([N+](=O)[O-])c2)cc1 ZINC000012370919 170480730 /nfs/dbraw/zinc/48/07/30/170480730.db2.gz SGCDUQWVNMXCOR-YFHOEESVSA-N 0 0 267.284 3.799 40 30 CHEBRN COc1cccc(/C=C2/CCc3ccccc3C2=O)c1 ZINC000013139340 170535809 /nfs/dbraw/zinc/53/58/09/170535809.db2.gz BFLYDBJQMZPJGI-PTNGSMBKSA-N 0 0 264.324 3.908 40 30 CHEBRN COc1ccc2c(c1)CC[C@H]1[C@@H]3CC/C(=N\N)[C@@]3(C)CC[C@H]21 ZINC000020572583 171255513 /nfs/dbraw/zinc/25/55/13/171255513.db2.gz SOXXAISJFSZAOS-FYRAELIKSA-N 0 0 298.430 3.866 40 30 in-vitro CHEBRN CCN(/N=C/c1cc(C)[nH]c1C)c1ccc(C)cc1 ZINC000021924414 171337177 /nfs/dbraw/zinc/33/71/77/171337177.db2.gz LOFMINRTQCTPQG-GZTJUZNOSA-N 0 0 255.365 3.800 40 30 CHEBRN O=[N+]([O-])c1ccccc1N=NCc1c[nH]c2ccccc12 ZINC000043776484 175105434 /nfs/dbraw/zinc/10/54/34/175105434.db2.gz JZUFKEQJFQIJPR-YVLHZVERSA-N 0 0 280.287 3.522 40 30 CHEBRN C[C@H](CCc1ccccc1)Nc1ccc(C#N)cc1N ZINC000044482528 175180136 /nfs/dbraw/zinc/18/01/36/175180136.db2.gz OOBDSMSFFOYZIP-CYBMUJFWSA-N 0 0 265.360 3.574 40 30 CHEBRN C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4C3=CC[C@@]21C ZINC000077286385 177249442 /nfs/dbraw/zinc/24/94/42/177249442.db2.gz DUZHXWCAIBMQPI-FYQPLNBISA-N 0 0 294.394 3.522 40 30 in-vitro CHEBRN COc1ccccc1/C=C\C(=O)/C=C\c1ccccc1O ZINC000004974725 260016794 /nfs/dbraw/zinc/01/67/94/260016794.db2.gz RNDFIDUOVAGOQF-MIMPSMLTSA-N 0 0 280.323 3.697 40 30 CHEBRN C#CCOc1cccc(CNc2ccc(C)c(C)c2)c1 ZINC000409112820 261137871 /nfs/dbraw/zinc/13/78/71/261137871.db2.gz LSVOZYNICOXFHN-UHFFFAOYSA-N 0 0 265.356 3.928 40 30 CHEBRN CCCCCCCCCCC1OCC(C)([N+](=O)[O-])CO1 ZINC000001590091 326795007 /nfs/dbraw/zinc/79/50/07/326795007.db2.gz PGYHKMHLOJGYTK-UHFFFAOYSA-N 0 0 287.400 3.926 40 30 CHEBRN CCc1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1 ZINC000255935973 327032904 /nfs/dbraw/zinc/03/29/04/327032904.db2.gz WPHMPLIRTVUIBH-GZTJUZNOSA-N 0 0 284.315 3.708 40 30 CHEBRN Cc1cc(C=NNc2ccc3ccccc3n2)c(C)n1C ZINC000408777493 534015191 /nfs/dbraw/zinc/01/51/91/534015191.db2.gz APSVHQYSXGTOSV-WOJGMQOQSA-N 0 0 278.359 3.636 40 30 CHEBRN C=CCc1cc(C=O)ccc1OCc1ccc2c(c1)OCO2 ZINC000408848935 527234604 /nfs/dbraw/zinc/23/46/04/527234604.db2.gz XHARABRKNFLZRN-UHFFFAOYSA-N 0 0 296.322 3.535 40 30 CHEBRN CCCCCC/C(C)=N/NS(=O)(=O)c1ccc(C)cc1 ZINC000016932910 528113574 /nfs/dbraw/zinc/11/35/74/528113574.db2.gz NWQGATUHYBIRBS-JQIJEIRASA-N 0 0 296.436 3.620 40 30 CHEBRN CCOc1ccc(C=Nc2ccc(C#N)cc2)cc1 ZINC000254304645 528414388 /nfs/dbraw/zinc/41/43/88/528414388.db2.gz YFZISFITJTVAET-UHFFFAOYSA-N 0 0 250.301 3.708 40 30 CHEBRN COc1ccc(/N=C\c2ccc(Cl)s2)cn1 ZINC000101517555 567937304 /nfs/dbraw/zinc/93/73/04/567937304.db2.gz WPENOOVXCCFKMJ-QPEQYQDCSA-N 0 0 252.726 3.556 40 30 CHEBRN N#C[C@@H](NC(=O)c1ccc(C(F)F)cc1)C1CCCCC1 ZINC000330576275 566823673 /nfs/dbraw/zinc/82/36/73/566823673.db2.gz MYSZMBDFERPDDK-CQSZACIVSA-N 0 0 292.329 3.826 40 30 CHEBRN N#Cc1ccc2c(c1)[C@H]1OCC[C@H]1[C@H](c1ccccc1)N2 ZINC000015017600 566829263 /nfs/dbraw/zinc/82/92/63/566829263.db2.gz OJBHROLRSPCVNR-WBAXXEDZSA-N 0 0 276.339 3.803 40 30 CHEBRN CSC(=NC#N)SCOc1nc2ccccc2s1 ZINC000255969402 566838083 /nfs/dbraw/zinc/83/80/83/566838083.db2.gz DKLIWCZHITVSKT-UHFFFAOYSA-N 0 0 295.414 3.566 40 30 CHEBRN FC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100424145 566878193 /nfs/dbraw/zinc/87/81/93/566878193.db2.gz PBWHQPOHADDEFU-UHFFFAOYSA-N 0 0 250.035 3.897 40 30 CHEBRN C#CCOc1ccc(-c2nc3ccccc3s2)cc1OC ZINC000004475554 566889028 /nfs/dbraw/zinc/88/90/28/566889028.db2.gz WTPUWBVZOLAUEE-UHFFFAOYSA-N 0 0 295.363 3.984 40 30 CHEBRN CCCCC[C@](C)(O)C#C[C@@](C)(O)CCCCC ZINC000001670923 566902781 /nfs/dbraw/zinc/90/27/81/566902781.db2.gz FNYZVVKXIJDMPU-HOTGVXAUSA-N 0 0 254.414 3.652 40 30 CHEBRN O=C1Cc2ccccc2C(=NNc2ccc(Cl)cc2)C1=O ZINC000015905926 566928701 /nfs/dbraw/zinc/92/87/01/566928701.db2.gz MACZXHASJQIUCK-XDJHFCHBSA-N 0 0 298.729 3.638 40 30 CHEBRN Cc1ccc(/N=C/c2ccc(N3CCOCC3)cc2)cc1 ZINC000000517029 566928982 /nfs/dbraw/zinc/92/89/82/566928982.db2.gz KSQKLMGBRUBGPF-XMHGGMMESA-N 0 0 280.371 3.582 40 30 CHEBRN C=CCOC(=O)c1cccc(OCc2ccc(F)cc2)c1 ZINC000216800202 566931238 /nfs/dbraw/zinc/93/12/38/566931238.db2.gz WYVZWEUJMAWTJA-UHFFFAOYSA-N 0 0 286.302 3.748 40 30 CHEBRN C[C@@H]1CCc2c(C#N)c(N)c(C#N)c(-c3ccccc3)c2C1 ZINC000016609374 566975355 /nfs/dbraw/zinc/97/53/55/566975355.db2.gz OJIODUHVFFXKQI-GFCCVEGCSA-N 0 0 287.366 3.804 40 30 CHEBRN CN/N=C1\CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C ZINC000017059556 567032119 /nfs/dbraw/zinc/03/21/19/567032119.db2.gz SBVFQTNRIXLYNI-MNUJHDEBSA-N 0 0 298.430 3.824 40 30 CHEBRN C=CCOC(=O)/C=C/c1ccc(-c2ccc(F)cc2)o1 ZINC000226256241 567039267 /nfs/dbraw/zinc/03/92/67/567039267.db2.gz STCAPHAKLJXTLI-CSKARUKUSA-N 0 0 272.275 3.828 40 30 CHEBRN C#CCOc1ccccc1-c1nc2ccccc2s1 ZINC000006295442 567076863 /nfs/dbraw/zinc/07/68/63/567076863.db2.gz SRILXSXGRYVAOD-UHFFFAOYSA-N 0 0 265.337 3.975 40 30 CHEBRN N#Cc1ccc(N2C(=O)c3cccc4cccc(c43)C2=O)cc1 ZINC000020027645 567081283 /nfs/dbraw/zinc/08/12/83/567081283.db2.gz JDWCPIDBGNSTTA-UHFFFAOYSA-N 0 0 298.301 3.512 40 30 CHEBRN Cc1cc([N+](=O)[O-])c(-c2ccc(C#N)o2)cc1Cl ZINC000070461525 567118805 /nfs/dbraw/zinc/11/88/05/567118805.db2.gz KGXOJYJWHBIHBZ-UHFFFAOYSA-N 0 0 262.652 3.688 40 30 CHEBRN COc1ccc2c(c1)N(C)/C(=C/C=C1/C=CC=CC1=O)S2 ZINC000334157183 567142736 /nfs/dbraw/zinc/14/27/36/567142736.db2.gz LRQQEHRWDQFMIG-CXIPHCRASA-N 0 0 297.379 3.700 40 30 CHEBRN CC(C)Cn1c(C#N)cc(N)c1Cc1cccc(Cl)c1 ZINC000225852299 567149138 /nfs/dbraw/zinc/14/91/38/567149138.db2.gz AZUAADFXANMAHY-UHFFFAOYSA-N 0 0 287.794 3.842 40 30 CHEBRN CC(C)n1c(C#N)cc(N)c1Oc1cccc(Cl)c1 ZINC000225881581 567149150 /nfs/dbraw/zinc/14/91/50/567149150.db2.gz CWJWDGOSWSTHQI-UHFFFAOYSA-N 0 0 275.739 3.969 40 30 CHEBRN CC(C)Cn1c(C#N)cc(N)c1Sc1ccccc1 ZINC000225887677 567149452 /nfs/dbraw/zinc/14/94/52/567149452.db2.gz WULQOZJKLJUQIT-UHFFFAOYSA-N 0 0 271.389 3.749 40 30 CHEBRN COc1ccc(C#N)cc1OCc1ccc(F)cc1Cl ZINC000216803084 567154771 /nfs/dbraw/zinc/15/47/71/567154771.db2.gz HAJVDIJGGOPUFD-UHFFFAOYSA-N 0 0 291.709 3.938 40 30 CHEBRN C/C(=N\OC(=O)c1ccc(F)cc1)c1ccc(C)cc1 ZINC000000096375 567818007 /nfs/dbraw/zinc/81/80/07/567818007.db2.gz KFKKOMPVTPPYPO-LDADJPATSA-N 0 0 271.291 3.715 40 30 CHEBRN Cc1ccc(/N=C/c2cccc([N+](=O)[O-])c2)cc1C ZINC000000575416 567833873 /nfs/dbraw/zinc/83/38/73/567833873.db2.gz OVZHWEPPOJVUGK-MHWRWJLKSA-N 0 0 254.289 3.962 40 30 CHEBRN O=C(c1ccccc1)[C@H]1O[C@@H]1c1ccccc1Cl ZINC000001593380 567839044 /nfs/dbraw/zinc/83/90/44/567839044.db2.gz VZMITBKGWNGKCL-HUUCEWRRSA-N 0 0 258.704 3.663 40 30 CHEBRN O=C1C=CC(=O)C(Sc2cccc3ccccc32)=C1 ZINC000001667264 567840866 /nfs/dbraw/zinc/84/08/66/567840866.db2.gz GFLKGDMBIGGMDF-UHFFFAOYSA-N 0 0 266.321 3.524 40 30 CHEBRN O=C1C[C@@H]2c3[nH]c4ccccc4c3CCN2C2=C1CCCC2 ZINC000001761657 567843147 /nfs/dbraw/zinc/84/31/47/567843147.db2.gz BLVVEUZLBYQHQX-QGZVFWFLSA-N 0 0 292.382 3.868 40 30 CHEBRN Cc1cccc(NC(=O)ON=C(Cl)C(C)C)c1 ZINC000100228920 567843581 /nfs/dbraw/zinc/84/35/81/567843581.db2.gz JDHTWBLVIOBGGM-RVDMUPIBSA-N 0 0 254.717 3.752 40 30 CHEBRN CCCCCCCC[C@]1(C(=O)OCC)OC1(C)C ZINC000002046207 567844591 /nfs/dbraw/zinc/84/45/91/567844591.db2.gz BCHHBRIVSKKNSM-OAHLLOKOSA-N 0 0 256.386 3.848 40 30 CHEBRN CCOc1ccc(/N=C\c2cccc(OC)c2)cc1 ZINC000003205604 567852038 /nfs/dbraw/zinc/85/20/38/567852038.db2.gz QUWQPQBAVOCNQL-ATVHPVEESA-N 0 0 255.317 3.845 40 30 CHEBRN Cc1ccc(C(C)C)c(O)c1NN=Cc1ccccc1O ZINC000004775347 567859157 /nfs/dbraw/zinc/85/91/57/567859157.db2.gz JCCSZGWZTXUPLC-VCHYOVAHSA-N 0 0 284.359 3.976 40 30 CHEBRN C[C@@H]1CCCCN1C(=O)c1cc(Cl)c(C#N)c(Cl)c1 ZINC000059842985 567867907 /nfs/dbraw/zinc/86/79/07/567867907.db2.gz YRGJUKCSLDXFAE-SECBINFHSA-N 0 0 297.185 3.880 40 30 CHEBRN Cc1ccc(C2=CC(=NNc3ccccc3)C(=O)O2)c(C)c1 ZINC000015219687 567870749 /nfs/dbraw/zinc/87/07/49/567870749.db2.gz KYGBFECAWOVZSZ-SILNSSARSA-N 0 0 292.338 3.669 40 30 CHEBRN CC1=CC(=O)C(C(C)C)=C/C1=N\c1ccc(N(C)C)cc1 ZINC000018063123 567876374 /nfs/dbraw/zinc/87/63/74/567876374.db2.gz NNPSEFLNKHZFLK-HTXNQAPBSA-N 0 0 282.387 3.937 40 30 CHEBRN COC(=O)C(O)=CC(=O)c1ccc(C2CCCCC2)cc1 ZINC000020120505 567880697 /nfs/dbraw/zinc/88/06/97/567880697.db2.gz GRYJQIVAIQQVHC-WJDWOHSUSA-N 0 0 288.343 3.532 40 30 CHEBRN CCOc1ccc(C=NNc2ccccc2)cc1OCC ZINC000031628209 567885257 /nfs/dbraw/zinc/88/52/57/567885257.db2.gz WLWMNYGDMGYLKO-AQTBWJFISA-N 0 0 284.359 3.930 40 30 CHEBRN C=CCOC(=O)c1ccc2oc(-c3ccccc3F)nc2c1 ZINC000073634044 567890142 /nfs/dbraw/zinc/89/01/42/567890142.db2.gz YKAABXQQLHYHFA-UHFFFAOYSA-N 0 0 297.285 3.977 40 30 CHEBRN C=CCOC(=O)c1ccc(-c2nc3ccccc3o2)cc1 ZINC000073633983 567890254 /nfs/dbraw/zinc/89/02/54/567890254.db2.gz NPHYGZPIIPZAJT-UHFFFAOYSA-N 0 0 279.295 3.838 40 30 CHEBRN CCCC/N=C(\c1ccc(O)cc1)c1ccc(OC)cc1O ZINC000104265796 567916632 /nfs/dbraw/zinc/91/66/32/567916632.db2.gz NYIZUIYLUUGKOB-VHEBQXMUSA-N 0 0 299.370 3.744 40 30 CHEBRN CC(C)Oc1ccc(C=NNc2ccc([N+](=O)[O-])cc2)cc1 ZINC000408910390 567933364 /nfs/dbraw/zinc/93/33/64/567933364.db2.gz JZFVLZZVAOVIBV-BOPFTXTBSA-N 0 0 299.330 3.828 40 30 CHEBRN COc1ccc(-n2cccc2/C=N\c2cccc(O)c2)cc1 ZINC000408855556 567933545 /nfs/dbraw/zinc/93/35/45/567933545.db2.gz GCTTYQWICOKYSK-UYRXBGFRSA-N 0 0 292.338 3.942 40 30 CHEBRN CCCOc1ccc2ccccc2c1/C=C1/C(=O)ON=C1C ZINC000408940389 567933702 /nfs/dbraw/zinc/93/37/02/567933702.db2.gz NZHDIJCWFZCIHI-RVDMUPIBSA-N 0 0 295.338 3.945 40 30 CHEBRN Cc1nn(-c2ccccc2)c(C)c1C=NNc1ccccc1 ZINC000409000071 567933779 /nfs/dbraw/zinc/93/37/79/567933779.db2.gz MJSIADMRBURFHN-UYRXBGFRSA-N 0 0 290.370 3.935 40 30 CHEBRN C#CCOc1ccc(CNc2cc(C)ccc2C)cc1 ZINC000409111704 567933983 /nfs/dbraw/zinc/93/39/83/567933983.db2.gz CBXUCCWGOQJSIP-UHFFFAOYSA-N 0 0 265.356 3.928 40 30 CHEBRN COc1ccc(-n2c(C)cc(/C=N\O)c2C)cc1Cl ZINC000409065757 567934096 /nfs/dbraw/zinc/93/40/96/567934096.db2.gz TZHCGBLLJWGFJB-PXNMLYILSA-N 0 0 278.739 3.564 40 30 CHEBRN Cc1ccc(NC=CC(=O)c2cccs2)c(O)c1 ZINC000409365434 567935126 /nfs/dbraw/zinc/93/51/26/567935126.db2.gz ZJBMCQJYMXZXDI-VOTSOKGWSA-N 0 0 259.330 3.571 40 30 CHEBRN CC(=CC(=O)c1ccc(C)o1)Nc1ccc(N(C)C)cc1 ZINC000409361630 567935197 /nfs/dbraw/zinc/93/51/97/567935197.db2.gz QSPCLPVABWFPLK-VAWYXSNFSA-N 0 0 284.359 3.853 40 30 CHEBRN Cc1cccc(/N=C\c2c(O)ccc3ccccc32)n1 ZINC000101206740 567937248 /nfs/dbraw/zinc/93/72/48/567937248.db2.gz GOXMIRPGNYQUGX-WQRHYEAKSA-N 0 0 262.312 3.999 40 30 CHEBRN C#CCOc1ccc(Cl)cc1C(=S)N1CCCCC1 ZINC000006292450 567938531 /nfs/dbraw/zinc/93/85/31/567938531.db2.gz LANGZYNOCUWKQB-UHFFFAOYSA-N 0 0 293.819 3.513 40 30 CHEBRN O=C(C=CNc1cccc([N+](=O)[O-])c1)c1ccc(F)cc1 ZINC000013381911 567941455 /nfs/dbraw/zinc/94/14/55/567941455.db2.gz WJHOHPFCHMPUHL-HJWRWDBZSA-N 0 0 286.262 3.542 40 30 CHEBRN CN(C)/N=C/c1cccc(OCc2ccc(Cl)cc2)c1 ZINC000041223997 567944391 /nfs/dbraw/zinc/94/43/91/567944391.db2.gz LAFSKOCWBWRUIZ-WOJGMQOQSA-N 0 0 288.778 3.815 40 30 CHEBRN COc1cc(/C=N/c2cccc(C)c2C)ccc1O ZINC000006217499 570216577 /nfs/dbraw/zinc/21/65/77/570216577.db2.gz ABDOVGRHSMHMLI-LICLKQGHSA-N 0 0 255.317 3.768 40 30 CHEBRN C=CCS/C(=N\C#N)S/C=C/C(=O)c1ccccc1 ZINC000013466814 570219802 /nfs/dbraw/zinc/21/98/02/570219802.db2.gz WUAIMQCCXPDRPL-QBTNJIBQSA-N 0 0 288.397 3.872 40 30 CHEBRN COC(=O)c1ccc(C)c(/N=C/c2cc(C)c(O)c(C)c2)c1 ZINC000006438841 570381462 /nfs/dbraw/zinc/38/14/62/570381462.db2.gz CCNICTYOKZLQTG-VXLYETTFSA-N 0 0 297.354 3.855 40 30 CHEBRN C=CCn1c(C#N)cc(N)c1Oc1ccc(C)c(C)c1 ZINC000225885682 1119364955 /nfs/dbraw/zinc/36/49/55/1119364955.db2.gz ZHQHXNZZFBRFBX-UHFFFAOYSA-N 0 0 267.332 3.537 40 30 CHEBRN Cc1sc2ncnc(N=NCc3cccs3)c2c1C ZINC000004679510 1120752096 /nfs/dbraw/zinc/75/20/96/1120752096.db2.gz ASKASIPSPQHLCS-SOFYXZRVSA-N 0 0 288.401 3.816 40 30 CHEBRN O=[N+]([O-])c1cccc(CO/N=C/c2ccc(Cl)s2)c1 ZINC000408593460 230407226 /nfs/dbraw/zinc/40/72/26/230407226.db2.gz PQCPRZCQEJZPAS-VGOFMYFVSA-N 0 0 296.735 3.860 40 30 CHEBRN N#CCC(=O)c1cccn1-c1cccc(C(F)(F)F)c1 ZINC000085396835 179049710 /nfs/dbraw/zinc/04/97/10/179049710.db2.gz PRIKZBJEMZYODR-UHFFFAOYSA-N 0 0 278.233 3.592 40 30 CHEBRN N#Cc1cnc2ccc(Cl)cc2c1Br ZINC000085386488 179047384 /nfs/dbraw/zinc/04/73/84/179047384.db2.gz PPMIWQLJKSIMGY-UHFFFAOYSA-N 0 0 267.513 3.522 40 30 CHEBRN O=C1O/C(=N\c2ccccc2Cl)c2ccccc21 ZINC000100382426 185714015 /nfs/dbraw/zinc/71/40/15/185714015.db2.gz HAEUQTCAKDDCQP-SSZFMOIBSA-N 0 0 257.676 3.589 40 30 CHEBRN Cc1cccc(Cn2nc(C3CCCCC3)c(C#N)c2N)c1 ZINC000225844891 189765845 /nfs/dbraw/zinc/76/58/45/189765845.db2.gz IKMRUWIPUJVXKD-UHFFFAOYSA-N 0 0 294.402 3.741 40 30 CHEBRN CC(C)n1c(C#N)cc(N)c1Cc1cccc(Cl)c1 ZINC000225851822 189765762 /nfs/dbraw/zinc/76/57/62/189765762.db2.gz CMPIIBWPUVKRMR-UHFFFAOYSA-N 0 0 273.767 3.767 40 30 CHEBRN C=C1C[C@H]2COC(=O)[C@@]2(Cc2ccc3ccccc3c2)C1 ZINC000000007708 169505746 /nfs/dbraw/zinc/50/57/46/169505746.db2.gz CVIRWLJKDBYYOG-PKOBYXMFSA-N 0 0 278.351 3.892 40 30 CHEBRN CC(=O)Nc1ccc([C@@H](C#N)[C@H](C#N)c2ccccc2)cc1 ZINC000001598813 169722305 /nfs/dbraw/zinc/72/23/05/169722305.db2.gz XSRMNWACUXJOBY-QZTJIDSGSA-N 0 0 289.338 3.560 40 30 CHEBRN C=CCOc1ccc(NC(=O)CCc2ccc(F)cc2)cc1 ZINC000224969244 130806374 /nfs/dbraw/zinc/80/63/74/130806374.db2.gz MJFZONNGFVTITL-UHFFFAOYSA-N 0 0 299.345 3.962 40 30 CHEBRN C=CCOc1ccc(NC(=O)C(C)(C)CC=C)cc1 ZINC000225941726 130818934 /nfs/dbraw/zinc/81/89/34/130818934.db2.gz PFKICAQMEHOHNV-UHFFFAOYSA-N 0 0 259.349 3.792 40 30 CHEBRN CC(=O)Oc1ccccc1C(=O)/C=C/c1ccccc1 ZINC000004722944 170005503 /nfs/dbraw/zinc/00/55/03/170005503.db2.gz CTSJOUULMDGHKP-VAWYXSNFSA-N 0 0 266.296 3.508 40 30 CHEBRN O=C1C(=O)C(=CCc2ccccc2)C(=O)c2ccccc21 ZINC000004878347 170035735 /nfs/dbraw/zinc/03/57/35/170035735.db2.gz FMAJLTGEJGSZBH-KHPPLWFESA-N 0 0 276.291 3.591 40 30 CHEBRN CCOP(=O)(OCC)O/N=C(/SC)C(C)C ZINC000004963922 170045917 /nfs/dbraw/zinc/04/59/17/170045917.db2.gz CIRSLIHGWFFKBY-MDZDMXLPSA-N 0 0 269.303 3.517 40 30 CHEBRN Cc1ccc(C)c(CN=Nc2nncc3ccccc32)c1 ZINC000005119703 170068043 /nfs/dbraw/zinc/06/80/43/170068043.db2.gz JLCWILAJMMMTFF-YBFXNURJSA-N 0 0 276.343 3.693 40 30 CHEBRN C[N+](C)(C)c1ccc(C2=C([O-])c3ccccc3C2=O)cc1 ZINC000005401040 170094814 /nfs/dbraw/zinc/09/48/14/170094814.db2.gz XIZHIDZQCNQOBT-UHFFFAOYSA-O 0 0 280.347 3.506 40 30 CHEBRN CCC(=N\O)/C(=N/O)c1ccc(C2CCCC2)cc1 ZINC000005414709 170096583 /nfs/dbraw/zinc/09/65/83/170096583.db2.gz PVFHLLBSAHCPSP-YXLFCKQPSA-N 0 0 260.337 3.763 40 30 CHEBRN O=C(NC1CCCCC1)O/N=C/c1ccc(Cl)cc1 ZINC000005569302 170114750 /nfs/dbraw/zinc/11/47/50/170114750.db2.gz PQPYOGXQFULZJI-MHWRWJLKSA-N 0 0 280.755 3.733 40 30 CHEBRN CCOC(=O)[C@@](C)(C#N)C(c1ccccc1)c1ccccc1 ZINC000005575393 170115326 /nfs/dbraw/zinc/11/53/26/170115326.db2.gz YCIQHAHYXJCWQM-IBGZPJMESA-N 0 0 293.366 3.911 40 30 CHEBRN COc1ccc(C)cc1NC(=O)ON=C1CCCCC1 ZINC000005662596 170125031 /nfs/dbraw/zinc/12/50/31/170125031.db2.gz UCWLKVDKTJKIBT-UHFFFAOYSA-N 0 0 276.336 3.872 40 30 CHEBRN O=C(/C=C/c1ccccc1)/C=C\c1ccccc1O ZINC000005722864 170133261 /nfs/dbraw/zinc/13/32/61/170133261.db2.gz FDFRSFSHWUDRTJ-FAEGWCMCSA-N 0 0 250.297 3.688 40 30 CHEBRN N#C[C@H]1c2ccccc2C=CN1C(=O)C1CCCCC1 ZINC000005903759 170152395 /nfs/dbraw/zinc/15/23/95/170152395.db2.gz JWPNWJHYPZYBFC-INIZCTEOSA-N 0 0 266.344 3.644 40 30 CHEBRN CCC(=O)Nc1cccc(/N=C/c2cccc(C)c2O)c1 ZINC000005950763 170160928 /nfs/dbraw/zinc/16/09/28/170160928.db2.gz OJCFVBNXYDQNAO-WOJGMQOQSA-N 0 0 282.343 3.800 40 30 CHEBRN NC(=S)Nc1ccc(C23CCC(CC2)CC3)cc1 ZINC000006512292 170208648 /nfs/dbraw/zinc/20/86/48/170208648.db2.gz QLVPVRXWCUMOEH-UHFFFAOYSA-N 0 0 260.406 3.784 40 30 CHEBRN Fc1c(F)c(F)c(N=NCc2ccccc2)c(F)c1F ZINC000006529060 170210692 /nfs/dbraw/zinc/21/06/92/170210692.db2.gz AYORBCRJLGCKSW-KPSZGOFPSA-N 0 0 286.203 3.828 40 30 CHEBRN COC(=O)c1ccccc1NC=CC(=O)c1cccc(C)c1 ZINC000006628051 170220316 /nfs/dbraw/zinc/22/03/16/170220316.db2.gz NLUADNOZLFDHEB-KHPPLWFESA-N 0 0 295.338 3.590 40 30 CHEBRN Cc1ccc(C2=CC(=NNc3ccccc3C)C(=O)O2)cc1 ZINC000006840767 170248317 /nfs/dbraw/zinc/24/83/17/170248317.db2.gz FQUINWMTLFBMKK-SILNSSARSA-N 0 0 292.338 3.669 40 30 CHEBRN Oc1ccc2ccccc2c1/C=N\N=C\c1ccco1 ZINC000008637384 170343555 /nfs/dbraw/zinc/34/35/55/170343555.db2.gz PXAYNARPDOREBP-VJTUXUFQSA-N 0 0 264.284 3.591 40 30 CHEBRN Cc1ccc(C(=O)C=CNc2cccc(F)c2)cc1 ZINC000017087093 170725436 /nfs/dbraw/zinc/72/54/36/170725436.db2.gz SVBSMRXMSNHSRB-MDZDMXLPSA-N 0 0 255.292 3.943 40 30 CHEBRN C#CCOc1ccccc1CNc1cccc(C)c1C ZINC000020547411 171245185 /nfs/dbraw/zinc/24/51/85/171245185.db2.gz MQNHPQLABSPAGX-UHFFFAOYSA-N 0 0 265.356 3.928 40 30 CHEBRN CC1(C)[C@H]2C[C@@H]1C(=CN=Nc1ccc(Cl)nn1)CC2 ZINC000020930076 171280791 /nfs/dbraw/zinc/28/07/91/171280791.db2.gz BRJGSYJIEZZPME-YAGJMYGCSA-N 0 0 276.771 3.520 40 30 CHEBRN C#CCOc1ccccc1CNc1ccc(C)cc1C ZINC000021806303 171327564 /nfs/dbraw/zinc/32/75/64/171327564.db2.gz IPYOJBLDDXVNEC-UHFFFAOYSA-N 0 0 265.356 3.928 40 30 CHEBRN CC(=O)C1=C(C)OC(C)=C[C@@]12Nc1cc(C)cc(C)c1O2 ZINC000040546153 174325085 /nfs/dbraw/zinc/32/50/85/174325085.db2.gz DDNJZWGTMPJESO-KRWDZBQOSA-N 0 0 285.343 3.601 40 30 CHEBRN COc1ccc(C(=O)/C=C/c2ccc(C)o2)c(OC)c1 ZINC000071976983 176306864 /nfs/dbraw/zinc/30/68/64/176306864.db2.gz BVVKHUDQVWKSOS-VQHVLOKHSA-N 0 0 272.300 3.501 40 30 CHEBRN COc1ccc(OC)c(/C=C/C(=O)c2ccc(C)o2)c1 ZINC000071977220 176306884 /nfs/dbraw/zinc/30/68/84/176306884.db2.gz AABYHXILLYTODR-FNORWQNLSA-N 0 0 272.300 3.501 40 30 CHEBRN COc1cccc(/C=C/C(=O)c2cccc(C)c2)c1 ZINC000071793416 260273767 /nfs/dbraw/zinc/27/37/67/260273767.db2.gz OXDAJWCEORAZDQ-MDZDMXLPSA-N 0 0 252.313 3.900 40 30 CHEBRN C/C(=N\c1cc(C)ccc1O)c1cc2ccccc2oc1=O ZINC000068601571 518472578 /nfs/dbraw/zinc/47/25/78/518472578.db2.gz BQKJIZHFRTYVLV-XDHOZWIPSA-N 0 0 293.322 3.948 40 30 CHEBRN COc1ccc(C=NC(=O)OC2CCCCC2)c(OC)c1 ZINC000256080879 523883619 /nfs/dbraw/zinc/88/36/19/523883619.db2.gz FYKITSRINXRQLT-UHFFFAOYSA-N 0 0 291.347 3.592 40 30 CHEBRN C#C[C@H](CCCC)OC(=O)N[C@H](C)c1ccccc1 ZINC000001613316 527376906 /nfs/dbraw/zinc/37/69/06/527376906.db2.gz MDBQWBJLGLIFOH-UKRRQHHQSA-N 0 0 259.349 3.666 40 30 CHEBRN CCOC(=O)c1ccccc1NC=C1CCC[C@@H](C)C1=O ZINC000409181258 528260164 /nfs/dbraw/zinc/26/01/64/528260164.db2.gz AJIMDVTYUBOZHX-NPRUJURCSA-N 0 0 287.359 3.548 40 30 CHEBRN N#Cc1ccc(Cc2ccccc2)cc1Br ZINC000230537981 566846617 /nfs/dbraw/zinc/84/66/17/566846617.db2.gz VYDSMAQZZSHTMV-UHFFFAOYSA-N 0 0 272.145 3.912 40 30 CHEBRN C#CCOC(=O)c1cc(-c2ccccc2)nc2ccccc21 ZINC000058818330 566875458 /nfs/dbraw/zinc/87/54/58/566875458.db2.gz AYYVYAGHSCHTQJ-UHFFFAOYSA-N 0 0 287.318 3.692 40 30 CHEBRN C=C(C)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000016310577 566897817 /nfs/dbraw/zinc/89/78/17/566897817.db2.gz HGVINADSRFXGIV-UHFFFAOYSA-N 0 0 287.384 3.829 40 30 CHEBRN Cc1cc2c(C#N)c3ccccc3c(=O)n2c2ccccc12 ZINC000001578112 566942138 /nfs/dbraw/zinc/94/21/38/566942138.db2.gz IZTFBPUIGBMYFJ-UHFFFAOYSA-N 0 0 284.318 3.786 40 30 CHEBRN C[C@@](C#N)(c1ccccc1)[C@@](C)(C#N)c1ccccc1 ZINC000013407096 566952861 /nfs/dbraw/zinc/95/28/61/566952861.db2.gz CSTGLJBADQREHJ-HDICACEKSA-N 0 0 260.340 3.949 40 30 CHEBRN O/N=C/c1cccc(-c2nc3ccc(F)cc3s2)c1 ZINC000045923186 566977433 /nfs/dbraw/zinc/97/74/33/566977433.db2.gz XUSUYKKQAWEPRF-LZYBPNLTSA-N 0 0 272.304 3.911 40 30 CHEBRN c1ccc2c(c1)cc1ccccc1c2OC[C@H]1CO1 ZINC000080498411 567084587 /nfs/dbraw/zinc/08/45/87/567084587.db2.gz LIWWKPYFIKMMOY-CQSZACIVSA-N 0 0 250.297 3.771 40 30 CHEBRN CC(C)(C)c1coc(NC(=O)Cc2ccccc2)c1C#N ZINC000255189616 567111170 /nfs/dbraw/zinc/11/11/70/567111170.db2.gz RCLCPZVYXSLXSG-UHFFFAOYSA-N 0 0 282.343 3.630 40 30 CHEBRN Cc1cc(C)c2nc(N3CCCCC3)c(C#N)cc2c1 ZINC000019096811 567118996 /nfs/dbraw/zinc/11/89/96/567118996.db2.gz LMZGTHLUEQDGQL-UHFFFAOYSA-N 0 0 265.360 3.714 40 30 CHEBRN Cc1ccc2nc(NCc3ccco3)c(C#N)cc2c1 ZINC000019096763 567120061 /nfs/dbraw/zinc/12/00/61/567120061.db2.gz HFYAEXXWMZDDKL-UHFFFAOYSA-N 0 0 263.300 3.620 40 30 CHEBRN CC(C)c1nc2sc(C#N)c(N)c2c2c1CCCC2 ZINC000095117596 567128511 /nfs/dbraw/zinc/12/85/11/567128511.db2.gz BCJUIZXEWYCCCJ-UHFFFAOYSA-N 0 0 271.389 3.752 40 30 CHEBRN CCCCCn1c(C#N)cc(N)c1Cc1ccccc1 ZINC000225852932 567149021 /nfs/dbraw/zinc/14/90/21/567149021.db2.gz UHGKZCCRAHXUKL-UHFFFAOYSA-N 0 0 267.376 3.723 40 30 CHEBRN CC(C)CCc1c(N)cc(C#N)n1CCOc1ccccc1 ZINC000225861358 567149488 /nfs/dbraw/zinc/14/94/88/567149488.db2.gz AZYPNZGBVHWYAU-UHFFFAOYSA-N 0 0 297.402 3.610 40 30 CHEBRN N#Cc1ccc2ccn(Cc3cccc(F)c3)c2c1 ZINC000216945281 567158688 /nfs/dbraw/zinc/15/86/88/567158688.db2.gz IWHMPPHMMSSOAL-UHFFFAOYSA-N 0 0 250.276 3.700 40 30 CHEBRN Cc1c(Cl)cccc1/N=C1\c2ccccc2N(C)C1=O ZINC000003155924 567163378 /nfs/dbraw/zinc/16/33/78/567163378.db2.gz KRMVABRVCNAUTN-OBGWFSINSA-N 0 0 284.746 3.746 40 30 CHEBRN O=C(c1ccc(C(F)(F)F)c(F)c1)C(F)(F)F ZINC000228417334 567178503 /nfs/dbraw/zinc/17/85/03/567178503.db2.gz RWWVCHRLHDTHRO-UHFFFAOYSA-N 0 0 260.108 3.590 40 30 CHEBRN O=C1C(=C(C(F)(F)Cl)C(F)(F)Cl)[C@@H]2CC[C@H]1C2 ZINC000001623456 567839591 /nfs/dbraw/zinc/83/95/91/567839591.db2.gz OFBNFLKOUJGNRK-UHNVWZDZSA-N 0 0 291.071 3.945 40 30 CHEBRN C=C[C@H](C#N)OP1(=O)OCC(CC)(CCCC)CO1 ZINC000001653112 567840432 /nfs/dbraw/zinc/84/04/32/567840432.db2.gz OFXXQWWIBUXZID-BYKITBGFSA-N 0 0 287.296 3.823 40 30 CHEBRN CC1=CC(=O)/C(=C/c2ccc3c(c2)OCO3)C(C)(C)C1 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CN(C)c1ccc(C=CC(=O)C=C([O-])c2ccccc2)cc1 ZINC000016186328 567872292 /nfs/dbraw/zinc/87/22/92/567872292.db2.gz SIEBXRIHJDROBP-ANMLQGLPSA-N 0 0 293.366 3.934 40 30 CHEBRN C/C(=N\OC1=CC(=O)CC(C)(C)C1)c1ccccc1 ZINC000016941289 567874156 /nfs/dbraw/zinc/87/41/56/567874156.db2.gz JLOHYOHGXHDPON-SFQUDFHCSA-N 0 0 257.333 3.700 40 30 CHEBRN CCN(CC)c1ccc(/N=C2/C=CC(=O)C(C)=C2)c(C)c1 ZINC000017146941 567874762 /nfs/dbraw/zinc/87/47/62/567874762.db2.gz ZQGLHFWKRCVHJX-CYVLTUHYSA-N 0 0 282.387 3.999 40 30 CHEBRN CCOC(=O)c1ccc(NC(=[NH+]C(C)(C)C)C(C)C)cc1 ZINC000017123538 567874799 /nfs/dbraw/zinc/87/47/99/567874799.db2.gz DIXZQDBINQAKPN-UHFFFAOYSA-N 0 0 290.407 3.937 40 30 CHEBRN Nc1ccccc1NC(=CC(=O)c1ccco1)C(F)(F)F ZINC000017063105 567874977 /nfs/dbraw/zinc/87/49/77/567874977.db2.gz RGYJSTSIOQMFBJ-CPNJWEJPSA-N 0 0 296.248 3.770 40 30 CHEBRN O=[N+]([O-])c1cccc(/C=N\c2ccccc2Cl)c1 ZINC000018044381 567876207 /nfs/dbraw/zinc/87/62/07/567876207.db2.gz XCXWVLZKJOGFTE-DHDCSXOGSA-N 0 0 260.680 3.999 40 30 CHEBRN COc1ccccc1C(=O)/C=C/c1ccc(F)cc1 ZINC000032108982 567885435 /nfs/dbraw/zinc/88/54/35/567885435.db2.gz ZTSGCLKEJGWBCA-DHZHZOJOSA-N 0 0 256.276 3.730 40 30 CHEBRN CC(=CC(=O)c1cccnc1)Nc1cccc(C)c1 ZINC000032100597 567885478 /nfs/dbraw/zinc/88/54/78/567885478.db2.gz OBUXHVPNPWZGKE-JLHYYAGUSA-N 0 0 252.317 3.589 40 30 CHEBRN CC(CC(=O)c1ccccc1)=Nc1cc(C)ccn1 ZINC000032100306 567885726 /nfs/dbraw/zinc/88/57/26/567885726.db2.gz ZBROJKWMDHYUOF-ACCUITESSA-N 0 0 252.317 3.589 40 30 CHEBRN COc1ccc(OC)c(NC2=CC(=O)CC(C)(C)C2)c1 ZINC000100330691 567912800 /nfs/dbraw/zinc/91/28/00/567912800.db2.gz ODVYSRXFSRBPGZ-GZTJUZNOSA-N 0 0 275.348 3.556 40 30 CHEBRN CCCCCCC/C(=N\O)c1ccc(O)cc1O ZINC000100925721 567914015 /nfs/dbraw/zinc/91/40/15/567914015.db2.gz AHDYSCLPBXGCBS-FYWRMAATSA-N 0 0 251.326 3.637 40 30 CHEBRN CCCCCCCC(=O)NCc1ccc(F)cc1 ZINC000100971274 567914242 /nfs/dbraw/zinc/91/42/42/567914242.db2.gz VCRYDHFVFFJXKK-UHFFFAOYSA-N 0 0 251.345 3.802 40 30 CHEBRN Clc1ccccc1N=Cc1n[nH]nc1-c1ccccc1 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567933037 /nfs/dbraw/zinc/93/30/37/567933037.db2.gz ZNEPNJMBYVDIRC-WQRHYEAKSA-N 0 0 284.359 3.569 40 30 CHEBRN Cc1c(/C=N\c2ccc(O)cc2)c2ccccc2n1C ZINC000408848046 567933048 /nfs/dbraw/zinc/93/30/48/567933048.db2.gz PDFYIJXMTCEBNP-WQRHYEAKSA-N 0 0 264.328 3.943 40 30 CHEBRN Cc1cc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)c(C)n1C ZINC000408779446 567933054 /nfs/dbraw/zinc/93/30/54/567933054.db2.gz FAJKVQWSCADXMA-LZYBPNLTSA-N 0 0 291.738 3.954 40 30 CHEBRN Cc1nn(-c2ccccc2)c(C)c1/N=C/c1ccco1 ZINC000408974320 567933732 /nfs/dbraw/zinc/93/37/32/567933732.db2.gz FCNIZAOXIKQRSK-GZTJUZNOSA-N 0 0 265.316 3.833 40 30 CHEBRN CCn1c(C)cc(/C=N\c2ccc(N(C)C)cc2)c1C ZINC000409072191 567933984 /nfs/dbraw/zinc/93/39/84/567933984.db2.gz MJXJBNKBPYKDCP-PDGQHHTCSA-N 0 0 269.392 3.941 40 30 CHEBRN C#CCOc1ccc(CNc2ccc(C)c(C)c2)cc1 ZINC000409128269 567934527 /nfs/dbraw/zinc/93/45/27/567934527.db2.gz FCLDTOPKABFNGH-UHFFFAOYSA-N 0 0 265.356 3.928 40 30 CHEBRN COc1cccc(NC=CC(=O)c2ccc(F)cc2)c1 ZINC000409178311 567934842 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40 30 CHEBRN COc1ccc2c(c1)CC[C@@H]1[C@@H]3CCC(N=N)[C@]3(C)CC[C@H]21 ZINC000033959403 171827976 /nfs/dbraw/zinc/82/79/76/171827976.db2.gz SOXXAISJFSZAOS-XPZPPVPWSA-N 0 0 298.430 3.866 40 30 CHEBRN N#Cc1ccc(Nc2ccc(Br)cc2)c(N)c1 ZINC000035674576 172345407 /nfs/dbraw/zinc/34/54/07/172345407.db2.gz KZKHQKZIZLRBKH-UHFFFAOYSA-N 0 0 288.148 3.647 40 30 CHEBRN N#Cc1ccc(-c2ccc(Cl)s2)nc1Cl ZINC000040564430 174336918 /nfs/dbraw/zinc/33/69/18/174336918.db2.gz UXSKGHIAWVZGSW-UHFFFAOYSA-N 0 0 255.129 3.989 40 30 CHEBRN CCc1ccc(C(=O)Oc2cc(F)c(C#N)c(F)c2)cc1 ZINC000044136991 175146084 /nfs/dbraw/zinc/14/60/84/175146084.db2.gz GELNXVAEDMBNNR-UHFFFAOYSA-N 0 0 287.265 3.618 40 30 CHEBRN O=C(/C=C/c1ccco1)c1cccc(Br)c1 ZINC000071977120 176307036 /nfs/dbraw/zinc/30/70/36/176307036.db2.gz WEPGKNSOCOJUSF-VOTSOKGWSA-N 0 0 277.117 3.938 40 30 CHEBRN O=[N+]([O-])c1cccc(C=NNc2ccccc2Cl)c1 ZINC000005163530 261064701 /nfs/dbraw/zinc/06/47/01/261064701.db2.gz MXWHQBWJQRYVIX-OQLLNIDSSA-N 0 0 275.695 3.694 40 30 CHEBRN CCOc1cc2c(cc1/C=N/c1ccc(OC)cc1)OCO2 ZINC000409102152 261136922 /nfs/dbraw/zinc/13/69/22/261136922.db2.gz CTQODVQKSFVPDT-VCHYOVAHSA-N 0 0 299.326 3.573 40 30 CHEBRN CCCCCCCCOP(=O)(N1C[C@H]1C)N1C[C@H]1C ZINC000301054510 263277766 /nfs/dbraw/zinc/27/77/66/263277766.db2.gz XHVRLIJWXVHUKH-XFTMUXBDSA-N 0 0 288.372 3.880 40 30 CHEBRN CC(Cc1nc2ccccc2[nH]1)N=Nc1ccccc1 ZINC000012523755 517308910 /nfs/dbraw/zinc/30/89/10/517308910.db2.gz DARNXGRWSCNBCJ-XDHOZWIPSA-N 0 0 264.332 3.593 40 30 CHEBRN C/C(=N\c1ccc(O)cc1C)c1cc2ccccc2oc1=O ZINC000068601580 518471655 /nfs/dbraw/zinc/47/16/55/518471655.db2.gz DHLJICDRVODJRT-XDHOZWIPSA-N 0 0 293.322 3.948 40 30 CHEBRN CCCCCCCN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000256072146 519961783 /nfs/dbraw/zinc/96/17/83/519961783.db2.gz HAPHKPXFYXPWDK-UHFFFAOYSA-N 0 0 294.311 3.871 40 30 CHEBRN CCCCCCCCCc1cc(=O)[nH]c(=S)[nH]1 ZINC000001585430 520031058 /nfs/dbraw/zinc/03/10/58/520031058.db2.gz KESUQTQMLIQCLD-UHFFFAOYSA-N 0 0 254.399 3.726 40 30 CHEBRN CC/N=C1/S/C(=C/c2ccc(CC)cc2)C(=O)N1CC ZINC000109596796 528829387 /nfs/dbraw/zinc/82/93/87/528829387.db2.gz BZMOOSMNISEXLU-YYFCYBIDSA-N 0 0 288.416 3.561 40 30 CHEBRN CC[C@H]1/C(=N\O)C[C@@H](c2ccco2)N[C@H]1c1ccco1 ZINC000004892907 529187773 /nfs/dbraw/zinc/18/77/73/529187773.db2.gz RJPIWROLZXALRW-MFRWYCERSA-N 0 0 274.320 3.505 40 30 CHEBRN O/N=C/c1cccc(-c2nc3cc(Cl)ccc3o2)c1 ZINC000041127495 566827515 /nfs/dbraw/zinc/82/75/15/566827515.db2.gz MCRAWGRWSFHKFY-LZYBPNLTSA-N 0 0 272.691 3.956 40 30 CHEBRN C=CCOC(=O)c1cccc(OCc2ccccc2)c1 ZINC000058800900 566875074 /nfs/dbraw/zinc/87/50/74/566875074.db2.gz IECAWQBUTGKEGM-UHFFFAOYSA-N 0 0 268.312 3.608 40 30 CHEBRN C=CCc1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-] ZINC000001731971 566901762 /nfs/dbraw/zinc/90/17/62/566901762.db2.gz OVEYPIDSRRFNAU-UHFFFAOYSA-N 0 0 299.326 3.911 40 30 CHEBRN N#Cc1c(Cl)nc2c(c1-c1ccc(F)cc1)CCC2 ZINC000041408241 566964320 /nfs/dbraw/zinc/96/43/20/566964320.db2.gz GEODYNHDZCTDOT-UHFFFAOYSA-N 0 0 272.710 3.901 40 30 CHEBRN CC(=NNc1ccc2ccccc2n1)c1ccccc1O ZINC000084459882 566979452 /nfs/dbraw/zinc/97/94/52/566979452.db2.gz IZHPDVLGPQNUBP-UNOMPAQXSA-N 0 0 277.327 3.777 40 30 in-vitro CHEBRN C#CCOC(=O)/C=C/c1ccc(-c2ccccc2Cl)o1 ZINC000226256112 566984327 /nfs/dbraw/zinc/98/43/27/566984327.db2.gz PQHHSHNTFABONX-CSKARUKUSA-N 0 0 286.714 3.790 40 30 CHEBRN Fc1ccccc1C=NN=c1[nH]c2ccccc2s1 ZINC000016672849 566984615 /nfs/dbraw/zinc/98/46/15/566984615.db2.gz UTFIVVSLQRQDGE-SXGWCWSVSA-N 0 0 271.320 3.881 40 30 CHEBRN C=C(Br)C(F)(F)C(F)(F)C(F)(F)F ZINC000002530662 567000580 /nfs/dbraw/zinc/00/05/80/567000580.db2.gz XKBHBVFIWWDGQX-UHFFFAOYSA-N 0 0 274.961 3.728 40 30 CHEBRN COc1cc(-c2nc3ccccc3s2)ccc1OCC#N ZINC000008112907 567079724 /nfs/dbraw/zinc/07/97/24/567079724.db2.gz GYQBQVVEKVDLFF-UHFFFAOYSA-N 0 0 296.351 3.874 40 30 CHEBRN Cc1nc(N)c(C#N)c(-c2ccncc2)c1-c1ccccc1 ZINC000034953989 567083756 /nfs/dbraw/zinc/08/37/56/567083756.db2.gz XNQSOGFKVUNUFD-UHFFFAOYSA-N 0 0 286.338 3.573 40 30 CHEBRN Cc1ccnc(/N=C/c2cc(Br)ccc2O)c1 ZINC000000434600 567103072 /nfs/dbraw/zinc/10/30/72/567103072.db2.gz UZJZVPXYNRSYAJ-LZYBPNLTSA-N 0 0 291.148 3.609 40 30 CHEBRN N#Cc1cncc(Oc2ccc(C=O)c3ccccc23)c1 ZINC000685937568 567106704 /nfs/dbraw/zinc/10/67/04/567106704.db2.gz KMSJMIAMRJJVCD-UHFFFAOYSA-N 0 0 274.279 3.711 40 30 CHEBRN COc1ccc2c(c1)N(C)/C(=C/C=C1\C=CC=CC1=O)S2 ZINC000334157182 567143181 /nfs/dbraw/zinc/14/31/81/567143181.db2.gz LRQQEHRWDQFMIG-CEPPYDAWSA-N 0 0 297.379 3.700 40 30 CHEBRN CC(C)Oc1ccc(NC(=O)C2(C)CCCC2)cc1C#N ZINC000225788022 567147703 /nfs/dbraw/zinc/14/77/03/567147703.db2.gz BNVDOMXCJUEAPF-UHFFFAOYSA-N 0 0 286.375 3.864 40 30 CHEBRN CC[C@@H](C)n1c(C#N)cc(N)c1Oc1ccc(OC)cc1 ZINC000225884416 567148483 /nfs/dbraw/zinc/14/84/83/567148483.db2.gz IGQKXLHTHUKADD-LLVKDONJSA-N 0 0 285.347 3.714 40 30 CHEBRN CCCCCc1c(N)cc(C#N)n1Cc1ccc(F)cc1 ZINC000225855180 567149094 /nfs/dbraw/zinc/14/90/94/567149094.db2.gz ZIFPQAOUXYEEBD-UHFFFAOYSA-N 0 0 285.366 3.862 40 30 CHEBRN CC[C@H](C)n1c(C#N)cc(N)c1Oc1ccc(F)cc1 ZINC000225882743 567149230 /nfs/dbraw/zinc/14/92/30/567149230.db2.gz BHYMTBQUFNMDCK-JTQLQIEISA-N 0 0 273.311 3.844 40 30 CHEBRN CCCCCCCCC[C@]1(C)O[C@@H]1C(=O)OCC ZINC000001633917 567840065 /nfs/dbraw/zinc/84/00/65/567840065.db2.gz YHCBZNQNUSFQOF-HIFRSBDPSA-N 0 0 256.386 3.848 40 30 CHEBRN CN1C2=C(CC3=C1CC(C)(C)CC3=O)C(=O)CC(C)(C)C2 ZINC000001640476 567840105 /nfs/dbraw/zinc/84/01/05/567840105.db2.gz PWIGGFWVVBYUAA-UHFFFAOYSA-N 0 0 287.403 3.608 40 30 CHEBRN CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C\N(O)c1ccccc1 ZINC000013403889 567866103 /nfs/dbraw/zinc/86/61/03/567866103.db2.gz MGUFBGGZIPDVJW-FQOIDOLOSA-N 0 0 271.360 3.791 40 30 CHEBRN CCN1c2ccccc2N=CC2=C1CC(C)(C)CC2=O ZINC000013637143 567866782 /nfs/dbraw/zinc/86/67/82/567866782.db2.gz YSAULINMURTAQD-UHFFFAOYSA-N 0 0 268.360 3.872 40 30 CHEBRN CC(C)(C)c1csc(N=NCc2ccccc2)n1 ZINC000014257497 567868740 /nfs/dbraw/zinc/86/87/40/567868740.db2.gz JFIXCDMDHLVTGL-OQLLNIDSSA-N 0 0 259.378 3.887 40 30 CHEBRN N#CCCN(C(=S)Nc1ccccc1)C1CCCCC1 ZINC000016489778 567872867 /nfs/dbraw/zinc/87/28/67/567872867.db2.gz BAIJUASDNIQPNM-UHFFFAOYSA-N 0 0 287.432 3.932 40 30 CHEBRN COc1ccc(/C=C(\C(C)=O)c2ccccc2)cc1 ZINC000016957429 567874042 /nfs/dbraw/zinc/87/40/42/567874042.db2.gz AJFPBFJFTYMQKK-SFQUDFHCSA-N 0 0 252.313 3.825 40 30 CHEBRN CCOc1ccc(/C=N\N=C/c2ccco2)cc1OCC ZINC000016919081 567874180 /nfs/dbraw/zinc/87/41/80/567874180.db2.gz SAFRAPJUWWVAIR-WHYMJUELSA-N 0 0 286.331 3.530 40 30 CHEBRN CCOC(=O)c1ccc(/N=C\c2cccs2)cc1 ZINC000017062956 567874909 /nfs/dbraw/zinc/87/49/09/567874909.db2.gz UUSZEESQASLVQW-GDNBJRDFSA-N 0 0 259.330 3.675 40 30 CHEBRN c1cc([C@@H]2CO2)ccc1Oc1ccc([C@H]2CO2)cc1 ZINC000017311730 567875484 /nfs/dbraw/zinc/87/54/84/567875484.db2.gz NQNRJGLDZNCKRR-IYBDPMFKSA-N 0 0 254.285 3.622 40 30 CHEBRN O=[N+]([O-])c1ccccc1/C=N/C12CC3CC(CC(C3)C1)C2 ZINC000018068902 567876444 /nfs/dbraw/zinc/87/64/44/567876444.db2.gz NLCWOZBFKBLSKH-WOJGMQOQSA-N 0 0 284.359 3.983 40 30 CHEBRN Cc1sc(CC#N)nc1-c1ccc(Br)cc1 ZINC000019472175 567877725 /nfs/dbraw/zinc/87/77/25/567877725.db2.gz NFPSANXBAOJPLB-UHFFFAOYSA-N 0 0 293.189 3.947 40 30 CHEBRN CC(C)(C)OC(=O)N1CCC[C@@H]1/C=C/C(=O)C(C)(C)C ZINC000252486661 567893885 /nfs/dbraw/zinc/89/38/85/567893885.db2.gz HOBZAXIYUFPQOM-BZYZDCJZSA-N 0 0 281.396 3.557 40 30 CHEBRN CC(=O)c1ccc(N=Cc2cc(C)n(C)c2C)cc1 ZINC000100207743 567912438 /nfs/dbraw/zinc/91/24/38/567912438.db2.gz SWFRULWZEOEHBP-LICLKQGHSA-N 0 0 254.333 3.595 40 30 CHEBRN FC1(F)CC(F)(F)C(F)(F)C(F)(F)C1(F)F ZINC000100503164 567913426 /nfs/dbraw/zinc/91/34/26/567913426.db2.gz QSHKLJKIMMLDGE-UHFFFAOYSA-N 0 0 264.062 3.567 40 30 CHEBRN CC(=O)C[C@](F)(CC(F)(F)C(F)(F)F)C(F)(F)F ZINC000100502744 567913446 /nfs/dbraw/zinc/91/34/46/567913446.db2.gz LMNGEUAUICQPDU-YFKPBYRVSA-N 0 0 290.125 3.824 40 30 CHEBRN Cc1nc(SC2CCCCC2)ccc1/C=N/O ZINC000072224869 567922597 /nfs/dbraw/zinc/92/25/97/567922597.db2.gz DVFXKJDOQQUFCE-NTEUORMPSA-N 0 0 250.367 3.623 40 30 CHEBRN C=CCNC(=S)Nc1ccc(Nc2cccc(C)c2)nc1 ZINC000223920903 567927028 /nfs/dbraw/zinc/92/70/28/567927028.db2.gz NDYOGGZCRRUTRS-UHFFFAOYSA-N 0 0 298.415 3.606 40 30 CHEBRN COc1ccc(-n2cccc2/C=N/c2cccnc2)cc1 ZINC000408953393 567933581 /nfs/dbraw/zinc/93/35/81/567933581.db2.gz PFSUGMGIZVLQMZ-CPNJWEJPSA-N 0 0 277.327 3.632 40 30 CHEBRN CCN(CC)c1ccc(/C=N/c2c(C)nn(C)c2C)cc1 ZINC000408975261 567933857 /nfs/dbraw/zinc/93/38/57/567933857.db2.gz LMHZSLSZRPDOCM-LDADJPATSA-N 0 0 284.407 3.634 40 30 CHEBRN Oc1ccc(/N=C/c2ccc(N3CCCC3)c(F)c2)cc1 ZINC000409068971 567933943 /nfs/dbraw/zinc/93/39/43/567933943.db2.gz VASCJBAITUTZQC-XDHOZWIPSA-N 0 0 284.334 3.882 40 30 CHEBRN CC(C)(C)C(=O)C=CNc1cccc(Br)c1 ZINC000409085623 567933980 /nfs/dbraw/zinc/93/39/80/567933980.db2.gz CEHRGWXOPQDKJM-BQYQJAHWSA-N 0 0 282.181 3.990 40 30 CHEBRN CCn1c(C)cc(/C=N/c2ccc(C#N)cc2)c1C ZINC000409106818 567934292 /nfs/dbraw/zinc/93/42/92/567934292.db2.gz PLKXGDMOELARSD-WOJGMQOQSA-N 0 0 251.333 3.747 40 30 CHEBRN Cc1ccc(Sc2ccc(/C=N/n3cnnc3)cc2)cc1 ZINC000409242790 567934700 /nfs/dbraw/zinc/93/47/00/567934700.db2.gz PABMNJWEFPEHRN-VXLYETTFSA-N 0 0 294.383 3.620 40 30 CHEBRN Cc1ccc(C(=O)C=CNc2ccc3c(c2)OCO3)cc1 ZINC000100482635 567936459 /nfs/dbraw/zinc/93/64/59/567936459.db2.gz NHHJHEYHAJDCDI-CMDGGOBGSA-N 0 0 281.311 3.532 40 30 CHEBRN N#Cc1c(/N=C\c2nc3ccccc3[nH]2)sc2c1CCC2 ZINC000100728940 567936925 /nfs/dbraw/zinc/93/69/25/567936925.db2.gz LQDFQZOMXGHNRK-NVMNQCDNSA-N 0 0 292.367 3.735 40 30 CHEBRN Cc1n[nH]c(C)c1/N=C/c1ccc(Br)cc1 ZINC000001100280 567937182 /nfs/dbraw/zinc/93/71/82/567937182.db2.gz MWKFPCKCAUDLBL-VGOFMYFVSA-N 0 0 278.153 3.540 40 30 CHEBRN O=C1CCCC/C1=C/c1ccc(Br)cc1 ZINC000031861564 567944124 /nfs/dbraw/zinc/94/41/24/567944124.db2.gz YUBREKBGODHJOS-LUAWRHEFSA-N 0 0 265.150 3.976 40 30 CHEBRN C/C(=N\NCc1ccccc1Cl)c1ccc(O)cc1 ZINC000042646822 567944520 /nfs/dbraw/zinc/94/45/20/567944520.db2.gz KBDHIDRVCGBYQE-WOJGMQOQSA-N 0 0 274.751 3.559 40 30 CHEBRN C#CC(C)(C)OC(=O)Nc1cccc2ccccc21 ZINC000001604133 567945861 /nfs/dbraw/zinc/94/58/61/567945861.db2.gz RDXHUVDZSGXJGD-UHFFFAOYSA-N 0 0 253.301 3.800 40 30 CHEBRN Cc1ccc(NN=C2c3cc(Cl)ccc3NC2=O)c(C)c1 ZINC000223740933 567950592 /nfs/dbraw/zinc/95/05/92/567950592.db2.gz FLLRNGJGJRXQBZ-UHFFFAOYSA-N 0 0 299.761 3.725 40 30 CHEBRN N#C[C@@H]1C[C@]2(Cl)C[C@@]1(Cl)C(Cl)=C2Cl ZINC000004683817 570215896 /nfs/dbraw/zinc/21/58/96/570215896.db2.gz RMKPCPDJYNNRLD-YRKVQTBBSA-N 0 0 256.947 3.578 40 30 CHEBRN CCn1c2ccccc2nc1NN=C(C)c1ccc(O)cc1 ZINC000408692234 570217252 /nfs/dbraw/zinc/21/72/52/570217252.db2.gz HZHSAEDSABGMDA-UNOMPAQXSA-N 0 0 294.358 3.598 40 30 CHEBRN CN=C(Nc1ccc(OC)c2ccccc12)SC ZINC000016981473 570225887 /nfs/dbraw/zinc/22/58/87/570225887.db2.gz VFGSIURCNRGKRB-UHFFFAOYSA-N 0 0 260.362 3.609 40 30 CHEBRN COc1cccc(/C=N/[C@@H]2C[C@@H](C)CC[C@@H]2C)c1OC ZINC000017003621 570226348 /nfs/dbraw/zinc/22/63/48/570226348.db2.gz XXXJHVHXDDWMTC-YQCHFAAASA-N 0 0 275.392 3.947 40 30 CHEBRN O=[N+]([O-])c1ccc(/N=C(\Cl)c2ccccc2)cc1 ZINC000016981130 570234983 /nfs/dbraw/zinc/23/49/83/570234983.db2.gz PEZJNNBCAMVUHV-SQFISAMPSA-N 0 0 260.680 3.912 40 30 CHEBRN Oc1ccc(-n2cccc2/C=N/Cc2ccccc2)cc1 ZINC000409016321 570275686 /nfs/dbraw/zinc/27/56/86/570275686.db2.gz RERSGKKELZTNKR-XMHGGMMESA-N 0 0 276.339 3.802 40 30 CHEBRN C[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)CC[C@]3(C)[C@H]1[C@H](O)C2 ZINC000118928640 570289440 /nfs/dbraw/zinc/28/94/40/570289440.db2.gz FQGSVKQDUSIVGQ-YCOHNSLCSA-N 0 0 288.431 3.879 40 30 CHEBRN S=c1nc(N=Cc2ccco2)cc(N=Cc2ccco2)[nH]1 ZINC000101628019 570344804 /nfs/dbraw/zinc/34/48/04/570344804.db2.gz JOUMGXLKGCIKHM-BVXMOGEKSA-N 0 0 298.327 3.826 40 30 CHEBRN N#Cc1cnc(-c2ccccc2)nc1-c1cccs1 ZINC000096310685 570359094 /nfs/dbraw/zinc/35/90/94/570359094.db2.gz FZNVLKXPPWHACF-UHFFFAOYSA-N 0 0 263.325 3.744 40 30 CHEBRN CC(C)Oc1c(C#N)cc(C(C)(C)C)cc1[N+](=O)[O-] ZINC000225293229 570391105 /nfs/dbraw/zinc/39/11/05/570391105.db2.gz DKEYZVHFQGMKKC-UHFFFAOYSA-N 0 0 262.309 3.551 40 30 CHEBRN CC(C)Oc1ccccc1/C=N/OCc1ccc(C#N)cc1 ZINC000021038627 570408548 /nfs/dbraw/zinc/40/85/48/570408548.db2.gz QZALVPFTAHYVRO-UDWIEESQSA-N 0 0 294.354 3.896 40 30 CHEBRN C=CCn1c(C#N)cc(N)c1Oc1ccc(Cl)cc1 ZINC000225882267 1125483136 /nfs/dbraw/zinc/48/31/36/1125483136.db2.gz XUDHREXYYDJWQS-UHFFFAOYSA-N 0 0 273.723 3.574 40 30 CHEBRN CC(C)Cc1ccc(C#N)n1Cc1ccc(F)cc1 ZINC000226023365 1125483711 /nfs/dbraw/zinc/48/37/11/1125483711.db2.gz FIBYJUXGNYBOFA-UHFFFAOYSA-N 0 0 256.324 3.746 40 30 CHEBRN C[C@H]1[C@H](C#N)CN1C(c1ccccc1)c1ccccc1 ZINC000196302447 1128179892 /nfs/dbraw/zinc/17/98/92/1128179892.db2.gz FWCNLDUDKXUUDF-WMLDXEAASA-N 0 0 262.356 3.620 40 30 CHEBRN CCc1ccc(/C=N/OCc2ccccc2C#N)cc1 ZINC000066059085 1121205360 /nfs/dbraw/zinc/20/53/60/1121205360.db2.gz ZPIMDGTVMSVLJN-XDHOZWIPSA-N 0 0 264.328 3.671 40 30 CHEBRN O=C1C[C@H](c2ccco2)CCC1=C[NH2+]Nc1ccccc1 ZINC000112257227 230394261 /nfs/dbraw/zinc/39/42/61/230394261.db2.gz LKVZAJQLKMKSQN-MNWMYKRDSA-N 0 0 282.343 3.617 40 30 CHEBRN C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)C=C[C@@]43C)[C@@H]1CC[C@H]2O ZINC000095864362 185030261 /nfs/dbraw/zinc/03/02/61/185030261.db2.gz OKJCFMUGMSVJBG-BNFYIPGJSA-N 0 0 288.431 3.735 40 30 CHEBRN CCCCCCCc1[nH]c2ccccc2c(=O)c1O ZINC000100056700 185703714 /nfs/dbraw/zinc/70/37/14/185703714.db2.gz IRNQEHWHRAZAPL-MRXNPFEDSA-N 0 0 259.349 3.677 40 30 in-vitro CHEBRN CCCCCCc1c(C#N)c(S)[nH]c(=S)c1C#N ZINC000001561199 169714225 /nfs/dbraw/zinc/71/42/25/169714225.db2.gz HTVZARQOWPAORH-UHFFFAOYSA-N 0 0 277.418 3.899 40 30 CHEBRN CC(C)N1c2ccc(/C=N\O)cc2[C@@H](C)CC1(C)C ZINC000223546350 130795076 /nfs/dbraw/zinc/79/50/76/130795076.db2.gz MPTRCHVMWXXKIQ-NJPLLEPOSA-N 0 0 260.381 3.995 40 30 CHEBRN Cc1cc(C)c(C(=O)Nc2ccc(CC#N)cc2)cc1C ZINC000225641173 130813073 /nfs/dbraw/zinc/81/30/73/130813073.db2.gz ZTHLVHMZDBIWFB-UHFFFAOYSA-N 0 0 278.355 3.930 40 30 CHEBRN C=CCOc1ccc(NC(=S)NC(CC)CC)cc1 ZINC000225801590 130816315 /nfs/dbraw/zinc/81/63/15/130816315.db2.gz XHXRBRUNDBZYAM-UHFFFAOYSA-N 0 0 278.421 3.726 40 30 CHEBRN N#Cc1ccc(N2CCCc3ccccc32)c([N+](=O)[O-])c1 ZINC000005125266 134654117 /nfs/dbraw/zinc/65/41/17/134654117.db2.gz LTUMAKDIELFRBR-UHFFFAOYSA-N 0 0 279.299 3.551 40 30 CHEBRN Cc1c(C)c(C)c(CN/N=C/c2ccncc2)c(C)c1C ZINC000001745271 169753880 /nfs/dbraw/zinc/75/38/80/169753880.db2.gz RHMQPAZPWDXCKO-KEBDBYFISA-N 0 0 281.403 3.747 40 30 CHEBRN C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)N1CCc3ccccc31)C2 ZINC000001805571 169757993 /nfs/dbraw/zinc/75/79/93/169757993.db2.gz QTGMJZNXKBXVIY-KXBFYZLASA-N 0 0 281.399 3.958 40 30 CHEBRN CCOc1ccc(-c2ccc(/C(C)=N/O)c(O)c2)cc1 ZINC000004754715 170011748 /nfs/dbraw/zinc/01/17/48/170011748.db2.gz AOKKHWGPEONZPD-GZTJUZNOSA-N 0 0 271.316 3.656 40 30 CHEBRN CCOc1ccc(C=NNc2ccc(Cl)cc2)c(O)c1 ZINC000004926503 170041448 /nfs/dbraw/zinc/04/14/48/170041448.db2.gz PPIZYJSMVFJZQE-LICLKQGHSA-N 0 0 290.750 3.890 40 30 CHEBRN Cc1cc(NN=Cc2ccco2)c2ccccc2n1 ZINC000005006934 170054422 /nfs/dbraw/zinc/05/44/22/170054422.db2.gz GYTFRVUYMIDNTR-MHWRWJLKSA-N 0 0 251.289 3.582 40 30 CHEBRN c1ccc(NN=C2CSCc3ccccc32)cc1 ZINC000005105348 170066695 /nfs/dbraw/zinc/06/66/95/170066695.db2.gz BWPVGZSMJTWVQW-BMRADRMJSA-N 0 0 254.358 3.750 40 30 CHEBRN O/N=C1\CCCCCC[C@@H]1n1cnc2ccccc21 ZINC000005338697 170087492 /nfs/dbraw/zinc/08/74/92/170087492.db2.gz HMEUCJFXOPAKCF-XOAFGZPJSA-N 0 0 257.337 3.762 40 30 CHEBRN CN/N=C1\CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C ZINC000005369403 170089868 /nfs/dbraw/zinc/08/98/68/170089868.db2.gz SBVFQTNRIXLYNI-WXPJTRQKSA-N 0 0 298.430 3.824 40 30 CHEBRN CCN(CC)C1=C(c2ccccc2)C(=O)[C@@]1(C#N)C(C)(C)C ZINC000005464430 170101606 /nfs/dbraw/zinc/10/16/06/170101606.db2.gz LLKJHNWWDDYUFM-IBGZPJMESA-N 0 0 296.414 3.878 40 30 CHEBRN CCOc1ccc(/C=C/C(=O)Oc2ccc(C#N)cc2)cc1 ZINC000005464961 170101716 /nfs/dbraw/zinc/10/17/16/170101716.db2.gz GQZRZZAEOWCZSX-KPKJPENVSA-N 0 0 293.322 3.576 40 30 CHEBRN C=C(OC)[C@H]1CC(c2ccccc2)=NN1c1ccccc1 ZINC000005510593 170105690 /nfs/dbraw/zinc/10/56/90/170105690.db2.gz GSLVCKBIVPUBMK-GOSISDBHSA-N 0 0 278.355 3.830 40 30 CHEBRN COc1cccc(/C=C(/C(C)=O)C(=O)c2ccccc2)c1 ZINC000005601735 170118161 /nfs/dbraw/zinc/11/81/61/170118161.db2.gz HJTCIWRIBANKCG-ATVHPVEESA-N 0 0 280.323 3.551 40 30 CHEBRN CC1=C/C(=N\NC(=S)Nc2c(C)cccc2C)CC1 ZINC000006288166 170188674 /nfs/dbraw/zinc/18/86/74/170188674.db2.gz QBJGCVANNYOODL-LGMDPLHJSA-N 0 0 273.405 3.686 40 30 CHEBRN Fc1cccc(CN=Nc2ccc(C(F)(F)F)cn2)c1 ZINC000006831004 170247261 /nfs/dbraw/zinc/24/72/61/170247261.db2.gz MHKIKSKKZYVSDQ-FBCYGCLPSA-N 0 0 283.228 3.686 40 30 CHEBRN N#Cc1cc(Nc2ccc(Cl)cc2)c([N+](=O)[O-])cc1C#N ZINC000008040445 170315925 /nfs/dbraw/zinc/31/59/25/170315925.db2.gz JMROVDVWZOPXAC-UHFFFAOYSA-N 0 0 298.689 3.735 40 30 CHEBRN Oc1ccccc1/C=N/N=C\c1ccc(Cl)s1 ZINC000008637429 170343638 /nfs/dbraw/zinc/34/36/38/170343638.db2.gz WIHDQFSDRGDNHJ-GOBHWCIESA-N 0 0 264.737 3.560 40 30 CHEBRN CC1(C)CC(=O)C2=C(C1)N(CCC#N)c1ccccc1N=C2 ZINC000013637167 170571415 /nfs/dbraw/zinc/57/14/15/170571415.db2.gz XFYFYPOZTOBOGQ-UHFFFAOYSA-N 0 0 293.370 3.766 40 30 CHEBRN C=CCN(C(=O)c1ccc(C)cc1)c1ccccc1 ZINC000016291871 170692530 /nfs/dbraw/zinc/69/25/30/170692530.db2.gz JQJKPXYOHOHEEV-UHFFFAOYSA-N 0 0 251.329 3.828 40 30 CHEBRN Cc1ccccc1/N=C1/NC(=O)/C(=C/c2ccccc2)S1 ZINC000016362530 170695043 /nfs/dbraw/zinc/69/50/43/170695043.db2.gz IXYJLLXRGAJINT-PTNGSMBKSA-N 0 0 294.379 3.887 40 30 CHEBRN C=C(C)CNC(=S)NC12CC3C[C@@](C)(C1)C[C@](C)(C3)C2 ZINC000018081118 170741625 /nfs/dbraw/zinc/74/16/25/170741625.db2.gz TXKQVYJNEXFXFK-JOHJCKIYSA-N 0 0 292.492 3.776 40 30 CHEBRN COc1ccc(OC)c(/C=C/C(=O)c2ccccc2OC)c1 ZINC000032180274 171720011 /nfs/dbraw/zinc/72/00/11/171720011.db2.gz CUGVWNVHZJFKLD-CSKARUKUSA-N 0 0 298.338 3.609 40 30 CHEBRN C(=[NH+][N-]c1ccccc1)c1ccc(N2CCCC2)cc1 ZINC000035189643 172043951 /nfs/dbraw/zinc/04/39/51/172043951.db2.gz DXCHAFQPZZRKJR-JXAWBTAJSA-N 0 0 265.360 3.733 40 30 CHEBRN C[C@@H](CCc1ccccc1)Nc1ccc(C#N)cc1N ZINC000044482527 175180099 /nfs/dbraw/zinc/18/00/99/175180099.db2.gz OOBDSMSFFOYZIP-ZDUSSCGKSA-N 0 0 265.360 3.574 40 30 CHEBRN O=C1C(=O)[C@H](c2ccccc2)SC1c1ccccc1 ZINC000084843280 260302384 /nfs/dbraw/zinc/30/23/84/260302384.db2.gz JIJPQPVGZVIOMW-HNNXBMFYSA-N 0 0 268.337 3.970 40 30 CHEBRN C=CCSc1nnc(-c2ccccc2)n1CC(C)C ZINC000409101744 261136991 /nfs/dbraw/zinc/13/69/91/261136991.db2.gz XQRIOXXZAXUXLI-UHFFFAOYSA-N 0 0 273.405 3.879 40 30 CHEBRN Cc1cccc(/N=C/c2ccc([N+](=O)[O-])cc2)c1C ZINC000003098134 261303060 /nfs/dbraw/zinc/30/30/60/261303060.db2.gz YKEIOTNCUPRNLY-MHWRWJLKSA-N 0 0 254.289 3.962 40 30 CHEBRN N#Cc1ccc(/N=C/c2ccc(N3CCCC3)o2)cc1 ZINC000059138169 262386647 /nfs/dbraw/zinc/38/66/47/262386647.db2.gz BUGZMKGNFKVUBA-LDADJPATSA-N 0 0 265.316 3.502 40 30 CHEBRN CCCOc1ccccc1C=NNc1ccc([N+](=O)[O-])cc1 ZINC000059503013 262390560 /nfs/dbraw/zinc/39/05/60/262390560.db2.gz RMZNRCXNHRWTBQ-SFQUDFHCSA-N 0 0 299.330 3.830 40 30 CHEBRN O/N=C/c1ccc(OCc2ccc(F)cc2)c(Cl)c1 ZINC000253576692 328115992 /nfs/dbraw/zinc/11/59/92/328115992.db2.gz WDCWROLEYRAMIH-CAOOACKPSA-N 0 0 279.698 3.866 40 30 CHEBRN CCCCCC/C(C)=N\NS(=O)(=O)c1ccc(C)cc1 ZINC000004963276 326813564 /nfs/dbraw/zinc/81/35/64/326813564.db2.gz NWQGATUHYBIRBS-PEZBUJJGSA-N 0 0 296.436 3.620 40 30 CHEBRN COc1ccccc1/C=C/C(=O)/C=C\c1ccccc1O ZINC000013152254 326838412 /nfs/dbraw/zinc/83/84/12/326838412.db2.gz RNDFIDUOVAGOQF-PJABCKPXSA-N 0 0 280.323 3.697 40 30 CHEBRN COc1ccc(C(C)N=Nc2nc3ccccc3o2)cc1 ZINC000252444435 334380384 /nfs/dbraw/zinc/38/03/84/334380384.db2.gz ZTBYZRSEUYERRP-UHFFFAOYSA-N 0 0 281.315 3.673 40 30 CHEBRN CCCCCCCCCCC[C@@H](O)CN1CCOCC1 ZINC000100691898 528125328 /nfs/dbraw/zinc/12/53/28/528125328.db2.gz GGMRKHOMKSXPRX-QGZVFWFLSA-N 0 0 285.472 3.600 40 30 CHEBRN C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=O)CC[C@]34C)[C@H]1C=CC2=O ZINC000245240587 566828104 /nfs/dbraw/zinc/82/81/04/566828104.db2.gz QGMIMUFFHDLVHF-AJZFASEWSA-N 0 0 286.415 3.943 40 30 CHEBRN COc1ccc(Cl)cc1-n1c(C)cc(C#N)c1C ZINC000032111512 566863836 /nfs/dbraw/zinc/86/38/36/566863836.db2.gz IWZFLDVUJVDYNS-UHFFFAOYSA-N 0 0 260.724 3.628 40 30 CHEBRN COc1ccc2c(c1)CC[C@H]1[C@H]3CC/C(=N\N)[C@]3(C)CC[C@H]21 ZINC000245229289 566960941 /nfs/dbraw/zinc/96/09/41/566960941.db2.gz SOXXAISJFSZAOS-DNNUAVPBSA-N 0 0 298.430 3.866 40 30 CHEBRN C=CCOC(=O)c1ccc2[nH]c(-c3ccccc3)nc2c1 ZINC000226235234 567039247 /nfs/dbraw/zinc/03/92/47/567039247.db2.gz BKRYMVVEVCUVKU-UHFFFAOYSA-N 0 0 278.311 3.573 40 30 CHEBRN COc1ccc2c(c1)CC[C@H]1[C@H]3CC/C(=N\N)[C@@]3(C)CC[C@H]21 ZINC000097975404 567094954 /nfs/dbraw/zinc/09/49/54/567094954.db2.gz SOXXAISJFSZAOS-FBCRTLRFSA-N 0 0 298.430 3.866 40 30 CHEBRN N#Cc1cc(N)ccc1N1CCC(Cc2ccccc2)CC1 ZINC000020135160 567126086 /nfs/dbraw/zinc/12/60/86/567126086.db2.gz QAUPKNNSMRYYTE-UHFFFAOYSA-N 0 0 291.398 3.600 40 30 CHEBRN CCCCn1c(C#N)cc(N)c1Cc1ccc(Cl)cc1 ZINC000225852057 567148986 /nfs/dbraw/zinc/14/89/86/567148986.db2.gz CKBWUTQRKKKSGT-UHFFFAOYSA-N 0 0 287.794 3.986 40 30 CHEBRN CC(C)CCSC1=CC(=O)c2ccccc2C1=O ZINC000001763909 567843194 /nfs/dbraw/zinc/84/31/94/567843194.db2.gz MWXOICKRBDTGJY-UHFFFAOYSA-N 0 0 260.358 3.729 40 30 CHEBRN O=C1c2cccc3cccc(c32)C=C1Br ZINC000001744953 567843215 /nfs/dbraw/zinc/84/32/15/567843215.db2.gz ZGECPZHXUNAVFE-UHFFFAOYSA-N 0 0 259.102 3.772 40 30 CHEBRN O=C(/C=C/Sc1ncccn1)c1ccc(Cl)cc1 ZINC000002380082 567845612 /nfs/dbraw/zinc/84/56/12/567845612.db2.gz MHIKMNXSHZWULH-RMKNXTFCSA-N 0 0 276.748 3.619 40 30 CHEBRN COc1cc(C)c(/C=N/c2ccc(F)cc2)cc1OC ZINC000408548834 567849964 /nfs/dbraw/zinc/84/99/64/567849964.db2.gz LXDAFHOHHNAKNE-VCHYOVAHSA-N 0 0 273.307 3.902 40 30 CHEBRN C=CCOc1ccc(C(=S)NCc2ccccc2)cc1 ZINC000408577284 567852329 /nfs/dbraw/zinc/85/23/29/567852329.db2.gz SFAIKNQMZHNGCR-UHFFFAOYSA-N 0 0 283.396 3.717 40 30 CHEBRN N#C[C@@H]1CC(c2ccc(Cl)cc2)=NN1c1ccccc1 ZINC000004019513 567854807 /nfs/dbraw/zinc/85/48/07/567854807.db2.gz XGZZRDBGAGFGKS-HNNXBMFYSA-N 0 0 281.746 3.847 40 30 CHEBRN O=[N+]([O-])c1cccc(CO/N=C/c2cccc(Cl)c2)c1 ZINC000408592408 567854991 /nfs/dbraw/zinc/85/49/91/567854991.db2.gz MJBBGHLSJRZVBE-CXUHLZMHSA-N 0 0 290.706 3.799 40 30 CHEBRN Cn1c2ccccc2nc1NN=Cc1ccc(Cl)cc1 ZINC000408661531 567859407 /nfs/dbraw/zinc/85/94/07/567859407.db2.gz QTNQQRIYMWZBPZ-LICLKQGHSA-N 0 0 284.750 3.673 40 30 CHEBRN CCOP(=O)(OCC)O/N=C(/C)c1cccc(C)c1 ZINC000005575813 567859479 /nfs/dbraw/zinc/85/94/79/567859479.db2.gz ZYXNDFARKWXAST-OWBHPGMISA-N 0 0 285.280 3.917 40 30 CHEBRN CS/C(=N\C#N)SCCOc1ccccc1Cl ZINC000015443938 567870620 /nfs/dbraw/zinc/87/06/20/567870620.db2.gz YCBTZXNRWUPLJN-SDNWHVSQSA-N 0 0 286.809 3.652 40 30 CHEBRN CS(C)=N/C(=N\c1ccccc1)c1ccccc1 ZINC000017109369 567874875 /nfs/dbraw/zinc/87/48/75/567874875.db2.gz OLMVVLDPGBUORZ-NXVVXOECSA-N 0 0 256.374 3.826 40 30 CHEBRN O/N=C1\CCC=CCC[C@@H]1N1CCCc2ccccc21 ZINC000018127805 567876366 /nfs/dbraw/zinc/87/63/66/567876366.db2.gz STDGYDUACZLNIR-NPQDKBQUSA-N 0 0 270.376 3.768 40 30 CHEBRN COc1ccccc1C=NN=c1[nH]c2ccccc2s1 ZINC000031623962 567885235 /nfs/dbraw/zinc/88/52/35/567885235.db2.gz UIMGGMPJDONFBG-YBEGLDIGSA-N 0 0 283.356 3.751 40 30 CHEBRN CCOc1ccc(/C=C/C(=O)c2ccccc2OC)cc1 ZINC000032128258 567885939 /nfs/dbraw/zinc/88/59/39/567885939.db2.gz ULSLHWTUZPFQIP-JLHYYAGUSA-N 0 0 282.339 3.990 40 30 CHEBRN CCCC1(COS(=O)(=O)c2ccc(C)cc2)CCC1 ZINC000096511821 567898113 /nfs/dbraw/zinc/89/81/13/567898113.db2.gz GRHXIJXQCMHHBS-UHFFFAOYSA-N 0 0 282.405 3.671 40 30 CHEBRN C=C(CS(=O)(=O)c1ccc(C)c(C)c1)c1ccccc1 ZINC000015085321 567903337 /nfs/dbraw/zinc/90/33/37/567903337.db2.gz JXQUABSWIFEXQS-UHFFFAOYSA-N 0 0 286.396 3.791 40 30 CHEBRN C=CCc1cccc(/C=N/c2ccccc2O)c1O ZINC000100290608 567912716 /nfs/dbraw/zinc/91/27/16/567912716.db2.gz YFCZBGFJBGKBMI-GZTJUZNOSA-N 0 0 253.301 3.577 40 30 CHEBRN CCCCCCCCCC1OCC(C)([N+](=O)[O-])CO1 ZINC000100301428 567912883 /nfs/dbraw/zinc/91/28/83/567912883.db2.gz CJWLFEFZUASAAL-UHFFFAOYSA-N 0 0 273.373 3.535 40 30 CHEBRN C/C(=N/O)c1ccc2c3c(ccc2Br)CCc31 ZINC000104128305 567916024 /nfs/dbraw/zinc/91/60/24/567916024.db2.gz XLJWLASWONJHLK-PXNMLYILSA-N 0 0 290.160 3.899 40 30 CHEBRN CC(=O)C/C(C)=N/c1cccc(/N=C(/C)CC(C)=O)c1 ZINC000104107014 567916072 /nfs/dbraw/zinc/91/60/72/567916072.db2.gz KTHNFIGMSOICNJ-MJZABRMRSA-N 0 0 272.348 3.830 40 30 CHEBRN COc1cccc(/C=N\[C@@H]2C[C@@H](C)CC[C@@H]2C)c1OC ZINC000104151911 567916211 /nfs/dbraw/zinc/91/62/11/567916211.db2.gz XXXJHVHXDDWMTC-HPHCMBEUSA-N 0 0 275.392 3.947 40 30 CHEBRN CNC(=O)Oc1ccc(/C=N\c2cccc(Cl)c2)cc1 ZINC000104166375 567916275 /nfs/dbraw/zinc/91/62/75/567916275.db2.gz ZBNRKPLXOBSZEW-ZDLGFXPLSA-N 0 0 288.734 3.809 40 30 CHEBRN COc1ccc(-n2cccc2/C=N\c2ccccc2O)cc1 ZINC000408849640 567933133 /nfs/dbraw/zinc/93/31/33/567933133.db2.gz XHXJWZRDCHMSST-UYRXBGFRSA-N 0 0 292.338 3.942 40 30 CHEBRN CN(C)c1ccc(-n2cccc2/C=N/c2ccco2)cc1 ZINC000408857976 567933168 /nfs/dbraw/zinc/93/31/68/567933168.db2.gz OJTUPUVXTKSLIL-QGOAFFKASA-N 0 0 279.343 3.887 40 30 CHEBRN Cc1cc(C)cc(COc2ccccc2/C=N/O)c1 ZINC000408943448 567933547 /nfs/dbraw/zinc/93/35/47/567933547.db2.gz SGXIGHFZBBKMRC-LICLKQGHSA-N 0 0 255.317 3.691 40 30 CHEBRN C=CCc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1O ZINC000408912490 567933562 /nfs/dbraw/zinc/93/35/62/567933562.db2.gz HBBKDBBYYJKOIN-UHFFFAOYSA-N 0 0 290.318 3.583 40 30 CHEBRN Cc1oc(/N=C/c2ccc(C)c([N+](=O)[O-])c2)c(C#N)c1C ZINC000408918451 567933604 /nfs/dbraw/zinc/93/36/04/567933604.db2.gz KPYLZIVFMOWSHL-CAOOACKPSA-N 0 0 283.287 3.735 40 30 CHEBRN CCc1ccc(/N=C\c2cc3c(cc2OC)OCO3)cc1 ZINC000409097427 567934169 /nfs/dbraw/zinc/93/41/69/567934169.db2.gz GQNVLDQRGPVRIH-ZDLGFXPLSA-N 0 0 283.327 3.737 40 30 CHEBRN C#CCOc1ccc(CNc2ccccc2C)cc1OC ZINC000409119720 567934326 /nfs/dbraw/zinc/93/43/26/567934326.db2.gz XRYDURWADGFLCF-UHFFFAOYSA-N 0 0 281.355 3.628 40 30 CHEBRN C#CCOc1ccc(CNc2ccccc2CC)cc1 ZINC000409118165 567934432 /nfs/dbraw/zinc/93/44/32/567934432.db2.gz SQXSQNAARSPLGU-UHFFFAOYSA-N 0 0 265.356 3.873 40 30 CHEBRN CCn1c(C)cc(/C=N/c2cccc(C(=O)OC)c2C)c1C ZINC000409107300 567934541 /nfs/dbraw/zinc/93/45/41/567934541.db2.gz ONLJGCMFHZHPQC-YBFXNURJSA-N 0 0 298.386 3.970 40 30 CHEBRN C[C@@H](O)c1cccc(NC=CC(=O)c2cccs2)c1 ZINC000409357737 567935119 /nfs/dbraw/zinc/93/51/19/567935119.db2.gz RBDPUQQZOGWDEQ-WSKFYRRCSA-N 0 0 273.357 3.610 40 30 CHEBRN Cc1ccc(Cl)c(C(=O)NC2=CC(=O)CC(C)(C)C2)c1 ZINC000000038107 567935784 /nfs/dbraw/zinc/93/57/84/567935784.db2.gz CQEUSJPDDCCZOR-UHFFFAOYSA-N 0 0 291.778 3.651 40 30 CHEBRN C/C(=N\O)c1ccc2c(c1)c1cc(/C(C)=N\O)ccc1n2C ZINC000100720547 567936949 /nfs/dbraw/zinc/93/69/49/567936949.db2.gz FLWJMRMCBRKRPD-OMYAATJGSA-N 0 0 295.342 3.728 40 30 CHEBRN C=CCOc1cccc(NC(=O)c2ccccc2OC)c1 ZINC000014783748 567943536 /nfs/dbraw/zinc/94/35/36/567943536.db2.gz KYLPCGQEXIYKMY-UHFFFAOYSA-N 0 0 283.327 3.512 40 30 CHEBRN COc1ccccc1CN/N=C(/c1ccccc1)C(C)C ZINC000020762600 567947134 /nfs/dbraw/zinc/94/71/34/567947134.db2.gz KEJVHTPDYJUXQJ-CZIZESTLSA-N 0 0 282.387 3.845 40 30 CHEBRN Cc1ccsc1CN=Nc1ccc(C(F)(F)F)cn1 ZINC000006297220 567948088 /nfs/dbraw/zinc/94/80/88/567948088.db2.gz OALUTXSPJUVBQQ-REZTVBANSA-N 0 0 285.294 3.916 40 30 CHEBRN CCCCCc1c(N)cc(C#N)n1Cc1ccccc1F ZINC000225854659 567954969 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3.708 40 30 CHEBRN C#CCOc1cccc(/C=N\c2ccc(OCC)cc2)c1 ZINC000409216430 527117037 /nfs/dbraw/zinc/11/70/37/527117037.db2.gz LCHZTOQNDWZZGU-RGEXLXHISA-N 0 0 279.339 3.848 40 30 CHEBRN CCN1c2cc(C)c(/C=N/O)cc2C(C)=CC1(C)C ZINC000113820958 535785134 /nfs/dbraw/zinc/78/51/34/535785134.db2.gz AOTGKOHGYQUHKP-LICLKQGHSA-N 0 0 258.365 3.825 40 30 CHEBRN C=C(CCC[C@H](CCCCC)C(C)C)[C@H](O)CO ZINC000514288214 560035424 /nfs/dbraw/zinc/03/54/24/560035424.db2.gz WSXDAIOFWGXZOY-JKSUJKDBSA-N 0 0 256.430 3.919 40 30 biogenic,in-vitro CHEBRN C=CCOc1cccc(NC(=O)Nc2ccccc2OC)c1 ZINC000056516900 566872614 /nfs/dbraw/zinc/87/26/14/566872614.db2.gz CVGHGRDJGKUINR-UHFFFAOYSA-N 0 0 298.342 3.904 40 30 CHEBRN C=C(Cl)COc1ccc(OCC(=C)Cl)cc1 ZINC000001600222 566902618 /nfs/dbraw/zinc/90/26/18/566902618.db2.gz PWZCDWMJUJUTQQ-UHFFFAOYSA-N 0 0 259.132 3.949 40 30 CHEBRN C#C[C@@H](CCCC)OC(=O)N[C@H](C)c1ccccc1 ZINC000001613315 566903598 /nfs/dbraw/zinc/90/35/98/566903598.db2.gz MDBQWBJLGLIFOH-HIFRSBDPSA-N 0 0 259.349 3.666 40 30 CHEBRN Cc1ccsc1/C=N/c1ccc(Br)cn1 ZINC000016666519 566982523 /nfs/dbraw/zinc/98/25/23/566982523.db2.gz BCECWVLJWWZHSU-VGOFMYFVSA-N 0 0 281.178 3.965 40 30 CHEBRN CC(=O)Nc1ccccc1SCc1ccc(C#N)cc1 ZINC000006296193 567077178 /nfs/dbraw/zinc/07/71/78/567077178.db2.gz KYZCSHMWFYDRSM-UHFFFAOYSA-N 0 0 282.368 3.809 40 30 CHEBRN CCOc1cccc(/C=N/NCc2ccccc2Cl)c1 ZINC000008811710 567080538 /nfs/dbraw/zinc/08/05/38/567080538.db2.gz UMJKVKOXAZZZHZ-WOJGMQOQSA-N 0 0 288.778 3.862 40 30 CHEBRN COC(=O)c1ccc(/N=C/c2cc(C)c(O)c(C)c2)c(C)c1 ZINC000107906273 567095316 /nfs/dbraw/zinc/09/53/16/567095316.db2.gz JMEIOXLSUYTRNW-VXLYETTFSA-N 0 0 297.354 3.855 40 30 CHEBRN CCCCCCCCN1CC(Cl)=C(Cl)[S@@]1=O ZINC000116564637 567096682 /nfs/dbraw/zinc/09/66/82/567096682.db2.gz LJOJEVWXVSSAMG-MRXNPFEDSA-N 0 0 284.252 3.973 40 30 CHEBRN CC(C)Cn1c(C#N)cc(N)c1Cc1ccc(Cl)cc1 ZINC000225852327 567147783 /nfs/dbraw/zinc/14/77/83/567147783.db2.gz CJCPYIGKMCUNKT-UHFFFAOYSA-N 0 0 287.794 3.842 40 30 CHEBRN CC(C)CCc1c(N)cc(C#N)n1Cc1cccc(F)c1 ZINC000225854901 567149014 /nfs/dbraw/zinc/14/90/14/567149014.db2.gz APXRESDHUKGBDS-UHFFFAOYSA-N 0 0 285.366 3.718 40 30 CHEBRN Cn1cc(/C=C/c2ccncc2C#N)c(C2CCCCC2)n1 ZINC000284892423 567213435 /nfs/dbraw/zinc/21/34/35/567213435.db2.gz AIXHVFGFMWCVNE-BQYQJAHWSA-N 0 0 292.386 3.905 40 30 CHEBRN O=C(/C=C/c1ccccc1)/C=C/c1ccccc1O ZINC000001624890 567839652 /nfs/dbraw/zinc/83/96/52/567839652.db2.gz FDFRSFSHWUDRTJ-DCIPZJNNSA-N 0 0 250.297 3.688 40 30 CHEBRN Cc1ccc2c(c1)c1ccc3c(c1n2C)C(=O)C=CC3=O ZINC000001638088 567840125 /nfs/dbraw/zinc/84/01/25/567840125.db2.gz XDWNNOGYJWNAAV-UHFFFAOYSA-N 0 0 275.307 3.575 40 30 CHEBRN O=C1C=C(c2ccccc2)O[C@@H](c2ccccc2)C1 ZINC000001660015 567840281 /nfs/dbraw/zinc/84/02/81/567840281.db2.gz FPLPGMUVTUTJBJ-QGZVFWFLSA-N 0 0 250.297 3.758 40 30 CHEBRN Cc1cc(CC#N)c(C)c2[nH]c3c(c21)C[C@H](C)CC3 ZINC000001735284 567842787 /nfs/dbraw/zinc/84/27/87/567842787.db2.gz ZLFLHZVSCHEIIN-SNVBAGLBSA-N 0 0 252.361 3.976 40 30 CHEBRN O=C1c2ccccc2S/C1=C/c1ccccc1O ZINC000002353338 567845562 /nfs/dbraw/zinc/84/55/62/567845562.db2.gz HLPGRFCGYOULHX-NTEUORMPSA-N 0 0 254.310 3.722 40 30 CHEBRN CC(C)Oc1ccc(C=NNc2ccccc2)c(O)c1 ZINC000408588143 567853032 /nfs/dbraw/zinc/85/30/32/567853032.db2.gz ICPWPLDQKPYGII-GZTJUZNOSA-N 0 0 270.332 3.625 40 30 CHEBRN Cc1ccc(/N=C/c2cc(Cl)ccc2O)cc1O ZINC000004359190 567856914 /nfs/dbraw/zinc/85/69/14/567856914.db2.gz HAUBPCNUAKRZHT-LZYBPNLTSA-N 0 0 261.708 3.810 40 30 CHEBRN c1ccc(N=NCCSCCN=Nc2ccccc2)cc1 ZINC000005440861 567859413 /nfs/dbraw/zinc/85/94/13/567859413.db2.gz WQXCCJULORSYER-WHYMJUELSA-N 0 0 298.415 3.915 40 30 CHEBRN N#CC1(NC(=O)c2ccc(Cl)cc2)CCCCCC1 ZINC000012357030 567862766 /nfs/dbraw/zinc/86/27/66/567862766.db2.gz RKMXYGODGMTYSM-UHFFFAOYSA-N 0 0 276.767 3.686 40 30 CHEBRN CC1(C)Oc2ccccc2[C@@H]2O[C@](C)(C#N)CC[C@@H]21 ZINC000012652343 567864067 /nfs/dbraw/zinc/86/40/67/567864067.db2.gz OCCKPAXCEIDZSF-NOLJZWGESA-N 0 0 257.333 3.608 40 30 CHEBRN CC(=O)Nc1ccc(Sc2ccc(C#N)c(C#N)c2)cc1 ZINC000015080242 567870411 /nfs/dbraw/zinc/87/04/11/567870411.db2.gz BQMHFFWITSARRU-UHFFFAOYSA-N 0 0 293.351 3.540 40 30 CHEBRN Cc1[nH]c2ccccc2c1/C=C1/C(=O)[C@H]2CC[C@@H]1C2 ZINC000016918548 567874137 /nfs/dbraw/zinc/87/41/37/567874137.db2.gz FBZHOMQOIOVEID-BGAHDCEISA-N 0 0 251.329 3.859 40 30 CHEBRN COc1ccc(OC)c(/C=C2/CCc3ccccc3C2=O)c1 ZINC000016957841 567874345 /nfs/dbraw/zinc/87/43/45/567874345.db2.gz SUTYWHROSNPLDQ-KAMYIIQDSA-N 0 0 294.350 3.916 40 30 CHEBRN Cc1cccc2c(C)cc(=NN=Cc3ccccn3)[nH]c12 ZINC000017127138 567874926 /nfs/dbraw/zinc/87/49/26/567874926.db2.gz SPJQIURWEADKDK-ODLFYWEKSA-N 0 0 276.343 3.693 40 30 CHEBRN O=C1O/C(=N/c2ccccc2Cl)c2ccccc21 ZINC000017157857 567875036 /nfs/dbraw/zinc/87/50/36/567875036.db2.gz HAEUQTCAKDDCQP-DTQAZKPQSA-N 0 0 257.676 3.589 40 30 CHEBRN O=[N+]([O-])C1=C(Nc2cccc(Cl)c2)CCCC1 ZINC000018057944 567876559 /nfs/dbraw/zinc/87/65/59/567876559.db2.gz QAMKGOKFLRZGTL-SEVUAYLXSA-N 0 0 252.701 3.632 40 30 CHEBRN CCCCCCCc1cc(=O)c2ccccc2n1O ZINC000028541300 567884125 /nfs/dbraw/zinc/88/41/25/567884125.db2.gz ICTVCUOZYWNYHM-UHFFFAOYSA-N 0 0 259.349 3.752 40 30 in-vitro,metabolite CHEBRN CC(C)c1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1 ZINC000031342687 567885078 /nfs/dbraw/zinc/88/50/78/567885078.db2.gz WLOUUOGRUBGLOQ-MFOYZWKCSA-N 0 0 284.319 3.559 40 30 CHEBRN CC(=CC(=O)c1cccnc1)Nc1ccc(C)cc1C ZINC000032100646 567885594 /nfs/dbraw/zinc/88/55/94/567885594.db2.gz WFQWNVZZLWCNBP-GXDHUFHOSA-N 0 0 266.344 3.897 40 30 CHEBRN C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)C=C[C@@]43C)[C@@H]1CC[C@H]2O ZINC000058584485 567896077 /nfs/dbraw/zinc/89/60/77/567896077.db2.gz OKJCFMUGMSVJBG-OPAYZWDASA-N 0 0 288.431 3.735 40 30 CHEBRN CC(C)(C)c1nc(Cl)c(Br)cc1C#N ZINC000096510674 567897739 /nfs/dbraw/zinc/89/77/39/567897739.db2.gz SKLISNZMGYNYPQ-UHFFFAOYSA-N 0 0 273.561 3.667 40 30 CHEBRN N#C[C@H](NC12CC3CC(CC(C3)C1)C2)c1ccccc1 ZINC000073417925 567903422 /nfs/dbraw/zinc/90/34/22/567903422.db2.gz LVUHFRRTSCANOO-UUMMVJRDSA-N 0 0 266.388 3.810 40 30 CHEBRN Cc1cc(/C=N/c2ccc(O)cc2)c(C)n1-c1ccccn1 ZINC000100371259 567913091 /nfs/dbraw/zinc/91/30/91/567913091.db2.gz VVBAEDQOHLDADN-UDWIEESQSA-N 0 0 291.354 3.945 40 30 CHEBRN Cc1nc2cc(N=Cc3cccc([N+](=O)[O-])c3)ccc2[nH]1 ZINC000101633554 567914983 /nfs/dbraw/zinc/91/49/83/567914983.db2.gz YTBMZCSVRHPJMP-CXUHLZMHSA-N 0 0 280.287 3.530 40 30 CHEBRN CC1(C)[C@@H]([C@H]2C=CC(=O)CC2)CCC2=CC(=O)CC[C@H]21 ZINC000104375287 567916826 /nfs/dbraw/zinc/91/68/26/567916826.db2.gz CLCQBWOMWTYTPG-JCURWCKSSA-N 0 0 272.388 3.863 40 30 CHEBRN CC(C)c1ccc2oc(=O)c(C#N)c(C(C)C)c2c1 ZINC000072220103 567921696 /nfs/dbraw/zinc/92/16/96/567921696.db2.gz SOGKJXXYRXBFFP-UHFFFAOYSA-N 0 0 255.317 3.911 40 30 CHEBRN COc1ccc2c(c1)CC[C@H]1[C@H]3CC/C(=N/N)[C@@]3(C)CC[C@H]21 ZINC000251862049 567930011 /nfs/dbraw/zinc/93/00/11/567930011.db2.gz SOXXAISJFSZAOS-QIXFRFBISA-N 0 0 298.430 3.866 40 30 CHEBRN O=C(c1ccc(OC(F)(F)C(F)F)cc1)C(F)(F)F ZINC000095634673 567932815 /nfs/dbraw/zinc/93/28/15/567932815.db2.gz BNPQVRIMTHBGOK-UHFFFAOYSA-N 0 0 290.134 3.668 40 30 CHEBRN CC(=O)N(/C=C1\Sc2ccccc2C1=O)c1ccccc1 ZINC000004516942 567932883 /nfs/dbraw/zinc/93/28/83/567932883.db2.gz KXTKUUZMZRTWLP-WJDWOHSUSA-N 0 0 295.363 3.870 40 30 CHEBRN Cc1cc(/C=N/O)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000409005588 567933762 /nfs/dbraw/zinc/93/37/62/567933762.db2.gz FJKHNVRXROZXSX-QGMBQPNBSA-N 0 0 282.265 3.921 40 30 CHEBRN Cn1cccc1/C=N/c1cccc(Br)c1 ZINC000409096138 567933919 /nfs/dbraw/zinc/93/39/19/567933919.db2.gz IWVJQZYCIIHZQQ-NTEUORMPSA-N 0 0 263.138 3.538 40 30 CHEBRN N#CCOc1ccccc1-c1nc2ccccc2s1 ZINC000409190132 567934662 /nfs/dbraw/zinc/93/46/62/567934662.db2.gz LDBHVWUIICLILG-UHFFFAOYSA-N 0 0 266.325 3.866 40 30 CHEBRN N#CCOc1ccc(-c2nc3ccccc3s2)cc1 ZINC000409190713 567934735 /nfs/dbraw/zinc/93/47/35/567934735.db2.gz VPTAZGYRMVVBEP-UHFFFAOYSA-N 0 0 266.325 3.866 40 30 CHEBRN N#Cc1c2c(sc1/N=C/c1ccc(O)cc1O)CCCC2 ZINC000100548045 567936780 /nfs/dbraw/zinc/93/67/80/567936780.db2.gz XSVDVICOKJCXSF-GIJQJNRQSA-N 0 0 298.367 3.660 40 30 CHEBRN CCCCCCCCOc1ccc(CO)cc1OC ZINC000101004886 567937179 /nfs/dbraw/zinc/93/71/79/567937179.db2.gz FUHGUTMARGGDOR-UHFFFAOYSA-N 0 0 266.381 3.927 40 30 CHEBRN Fc1ccc(/C=N/NCc2ccccc2Cl)cc1 ZINC000008811488 567938938 /nfs/dbraw/zinc/93/89/38/567938938.db2.gz YKSCBYFQGWOSPE-RQZCQDPDSA-N 0 0 262.715 3.603 40 30 CHEBRN CC(C)(C)[C@@]1([C@@H]2O[C@@H]2c2ccc(Cl)cc2)CO1 ZINC000013764431 567942284 /nfs/dbraw/zinc/94/22/84/567942284.db2.gz NTXHEYMUPOIYSN-BZPMIXESSA-N 0 0 252.741 3.595 40 30 CHEBRN C=C1OC(c2ccccc2NC)=NC12CCCCC2 ZINC000001636848 567945863 /nfs/dbraw/zinc/94/58/63/567945863.db2.gz HYFDNBRHYSSQGB-UHFFFAOYSA-N 0 0 256.349 3.722 40 30 CHEBRN COc1ccccc1CN/N=C/c1cccc2ccccc12 ZINC000020762290 567947108 /nfs/dbraw/zinc/94/71/08/567947108.db2.gz UNMISNUFEBHIRC-DEDYPNTBSA-N 0 0 290.366 3.972 40 30 CHEBRN COc1ccccc1CN/N=C(\C)c1ccc(C)cc1C ZINC000020762398 567947109 /nfs/dbraw/zinc/94/71/09/567947109.db2.gz CHEHUODLNXFISJ-HMMYKYKNSA-N 0 0 282.387 3.826 40 30 CHEBRN COc1ccc(C=NNc2nc3ccccc3s2)cc1 ZINC000031601752 567955650 /nfs/dbraw/zinc/95/56/50/567955650.db2.gz UYABVUDGGULXKZ-YBEGLDIGSA-N 0 0 283.356 3.751 40 30 CHEBRN CN(C)c1ccc(-n2cccc2/C=N/c2cccnc2)cc1 ZINC000059104273 567956111 /nfs/dbraw/zinc/95/61/11/567956111.db2.gz WGNAUYMWJQLFSS-XSFVSMFZSA-N 0 0 290.370 3.689 40 30 CHEBRN CCCCCCCC[NH2+]Cc1cnc(NC(C)C)nc1 ZINC000103596432 570235816 /nfs/dbraw/zinc/23/58/16/570235816.db2.gz YAJRPLFQQCKJID-UHFFFAOYSA-N 0 0 278.444 3.747 40 30 CHEBRN Cc1ccc(NC(=O)c2ccc(C#N)cc2F)cc1Cl ZINC000014258241 570286821 /nfs/dbraw/zinc/28/68/21/570286821.db2.gz FAJWGMPEQDBDPO-UHFFFAOYSA-N 0 0 288.709 3.912 40 30 CHEBRN C[C@@H]1CCc2sc(NC(=O)C(C)(C)C)c(C#N)c2C1 ZINC000000270838 570300598 /nfs/dbraw/zinc/30/05/98/570300598.db2.gz JJIFEYAWLSFDIE-SECBINFHSA-N 0 0 276.405 3.729 40 30 CHEBRN Cc1ccccc1C(=O)Oc1c(C)cc(C#N)cc1C ZINC000256051417 570324117 /nfs/dbraw/zinc/32/41/17/570324117.db2.gz JCBAWZZTBFILLC-UHFFFAOYSA-N 0 0 265.312 3.703 40 30 CHEBRN CC(C)=CC(=O)Nc1sc(=S)c2c(c1C#N)CCC2 ZINC000001522193 570345055 /nfs/dbraw/zinc/34/50/55/570345055.db2.gz PRZRDNCUVWXACZ-UHFFFAOYSA-N 0 0 290.413 3.743 40 30 CHEBRN C(=N/N=C1c2ccccc2-c2ccccc21)\c1ccccn1 ZINC000003209641 570378864 /nfs/dbraw/zinc/37/88/64/570378864.db2.gz JDSDAPMFXLXKHN-FYJGNVAPSA-N 0 0 283.334 3.934 40 30 CHEBRN CCCOc1ccc(C=C2C(=O)CC(C)(C)CC2=O)cc1 ZINC000006891096 570381567 /nfs/dbraw/zinc/38/15/67/570381567.db2.gz RNGPHWAIESQJAE-UHFFFAOYSA-N 0 0 286.371 3.817 40 30 CHEBRN N#Cc1c(Cl)nc2c(c1-c1ccccc1)CCC2 ZINC000041324770 570403521 /nfs/dbraw/zinc/40/35/21/570403521.db2.gz GMHWCSDGOQJWCQ-UHFFFAOYSA-N 0 0 254.720 3.762 40 30 CHEBRN C=CCC(C)(C)C(=O)Nc1ccc(OC2CSC2)cc1 ZINC000225942158 1125483896 /nfs/dbraw/zinc/48/38/96/1125483896.db2.gz FUOFHDULKXOPTR-UHFFFAOYSA-N 0 0 291.416 3.722 40 30 CHEBRN N#CCc1ccc(NC(=O)CCCOc2ccccc2)cc1 ZINC000008126041 1120011059 /nfs/dbraw/zinc/01/10/59/1120011059.db2.gz RZYQDGSYYWHEQG-UHFFFAOYSA-N 0 0 294.354 3.550 40 30 CHEBRN N#Cc1cc(C=O)ccc1OC[C@@H]1C[C@@H]1c1ccccc1 ZINC000575423144 1124025051 /nfs/dbraw/zinc/02/50/51/1124025051.db2.gz KPOQTOFAWPNLPX-DLBZAZTESA-N 0 0 277.323 3.553 40 30 CHEBRN N#CCC(=O)c1ccc(C(F)(F)F)c(Br)c1 ZINC000169801625 1125282259 /nfs/dbraw/zinc/28/22/59/1125282259.db2.gz YKGFPXFVPRAYGW-UHFFFAOYSA-N 0 0 292.054 3.564 40 30 CHEBRN C=CCOC1(CC=C)CCN(C(=O)OC(C)(C)C)CC1 ZINC000095937393 185034164 /nfs/dbraw/zinc/03/41/64/185034164.db2.gz UVKNGWPZOWQBJD-UHFFFAOYSA-N 0 0 281.396 3.535 40 30 CHEBRN CC(=O)O/N=C/c1ccc(-c2cccc(Cl)c2C)o1 ZINC000085346685 179028692 /nfs/dbraw/zinc/02/86/92/179028692.db2.gz MXMIVQFQBSUTKC-LZYBPNLTSA-N 0 0 277.707 3.805 40 30 CHEBRN C[C@@H]1CC(C)(C)N(C)c2cc(Cl)c(/C=N\O)cc21 ZINC000113779010 136533413 /nfs/dbraw/zinc/53/34/13/136533413.db2.gz PSYDHNWQQXGVIP-KYZBGHIMSA-N 0 0 266.772 3.870 40 30 CHEBRN COc1ccc(/C=N\c2ccccc2C)cc1OC ZINC000103610712 185851722 /nfs/dbraw/zinc/85/17/22/185851722.db2.gz XPUDSOZEVRVJAG-BOPFTXTBSA-N 0 0 255.317 3.763 40 30 CHEBRN Cc1ccccc1C(=O)n1ccc2cc(C#N)ccc21 ZINC000216961445 189707729 /nfs/dbraw/zinc/70/77/29/189707729.db2.gz HDKFAXGMKSAMTR-UHFFFAOYSA-N 0 0 260.296 3.510 40 30 CHEBRN OCCCCCCCC#CCCCCCCCO ZINC000247757772 131105953 /nfs/dbraw/zinc/10/59/53/131105953.db2.gz FNBZITNPSWWZJS-UHFFFAOYSA-N 0 0 254.414 3.656 40 30 CHEBRN C[C@@H]1CCCCN1c1ccc(-n2cccc2)cc1C#N ZINC000226279998 134423187 /nfs/dbraw/zinc/42/31/87/134423187.db2.gz KKWVTKXDFKDSPP-CQSZACIVSA-N 0 0 265.360 3.728 40 30 CHEBRN Cc1cc(O)c(C(C)C)cc1N=C1C=CC(=O)C=C1 ZINC000004416665 169967389 /nfs/dbraw/zinc/96/73/89/169967389.db2.gz VMALKKWZDTZFCA-UHFFFAOYSA-N 0 0 255.317 3.592 40 30 CHEBRN O=C(C=C1SCCCS1)/C=C/c1ccccc1O ZINC000005583238 170116205 /nfs/dbraw/zinc/11/62/05/170116205.db2.gz AIKDCCKEVCKYIR-VOTSOKGWSA-N 0 0 278.398 3.686 40 30 CHEBRN CC(=O)/C(=C/c1cccc(F)c1)C(=O)c1ccccc1 ZINC000005601734 170118116 /nfs/dbraw/zinc/11/81/16/170118116.db2.gz QPPNTDVFLSMJGN-WJDWOHSUSA-N 0 0 268.287 3.681 40 30 CHEBRN CCCOc1cc(Br)c(C#N)cc1OCC ZINC000005952103 170161605 /nfs/dbraw/zinc/16/16/05/170161605.db2.gz WSQQQVPVVNKXHU-UHFFFAOYSA-N 0 0 284.153 3.508 40 30 CHEBRN C=CCNC(=S)N(Cc1ccccc1)c1ccccc1 ZINC000006295791 170188941 /nfs/dbraw/zinc/18/89/41/170188941.db2.gz SNTPHRHGVMPWBN-UHFFFAOYSA-N 0 0 282.412 3.754 40 30 CHEBRN CCN(CC)c1ccc(/C=N/c2ccc(O)cc2)c(O)c1 ZINC000006466092 170203378 /nfs/dbraw/zinc/20/33/78/170203378.db2.gz SIDRCSZRVYBXIA-LDADJPATSA-N 0 0 284.359 3.695 40 30 CHEBRN N#C[C@H](c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000006512685 170208634 /nfs/dbraw/zinc/20/86/34/170208634.db2.gz ITIBRNGRTMJAEN-CQSZACIVSA-N 0 0 272.691 3.904 40 30 CHEBRN Cc1ccccc1CN=Nc1ccc(C(F)(F)F)cn1 ZINC000006831005 170247443 /nfs/dbraw/zinc/24/74/43/170247443.db2.gz CFYAQXRFTIHSPH-UFWORHAWSA-N 0 0 279.265 3.855 40 30 CHEBRN CC[C@@H](C)Nc1oc(/C=C/c2ccccc2OC)nc1C#N ZINC000008326059 170331213 /nfs/dbraw/zinc/33/12/13/170331213.db2.gz UMMHCPIUCNJYKZ-BZYZDCJZSA-N 0 0 297.358 3.936 40 30 CHEBRN C#CCOc1ccc(/C=N/c2ccc(C)cc2)cc1OC ZINC000008371894 170333264 /nfs/dbraw/zinc/33/32/64/170333264.db2.gz XELYINIVWBONBM-CPNJWEJPSA-N 0 0 279.339 3.766 40 30 CHEBRN Cc1cc(C)cc(NN=C2c3cc(F)ccc3NC2=O)c1 ZINC000008514227 170338653 /nfs/dbraw/zinc/33/86/53/170338653.db2.gz QEMGKBKSBQJQDK-UHFFFAOYSA-N 0 0 283.306 3.860 40 30 CHEBRN O=C1C[C@@H](c2ccccc2)C(c2ccccc2)C1=O ZINC000008603177 170342781 /nfs/dbraw/zinc/34/27/81/170342781.db2.gz YRPWDMFMLPGQFY-AWEZNQCLSA-N 0 0 250.297 3.712 40 30 CHEBRN N#Cc1ccccc1COc1ccc(Cl)cc1C=O ZINC000009237605 170368070 /nfs/dbraw/zinc/36/80/70/170368070.db2.gz FJTVZCBJVDTINJ-UHFFFAOYSA-N 0 0 271.703 3.603 40 30 CHEBRN O=[N+]([O-])c1cccc(CO/N=C/c2ccccc2Cl)c1 ZINC000009453123 170377228 /nfs/dbraw/zinc/37/72/28/170377228.db2.gz QJRHFZJDSCYFEX-CXUHLZMHSA-N 0 0 290.706 3.799 40 30 CHEBRN Clc1ccccc1/N=C\c1ccc2c(c1)OCO2 ZINC000018157370 170744700 /nfs/dbraw/zinc/74/47/00/170744700.db2.gz JAANGTGIEOZZHP-PXNMLYILSA-N 0 0 259.692 3.819 40 30 CHEBRN S=C(N/N=C\c1ccc(Cl)cc1)Nc1ccccc1 ZINC000033323000 171783460 /nfs/dbraw/zinc/78/34/60/171783460.db2.gz XRVFOPFFNVHUJE-YBEGLDIGSA-N 0 0 289.791 3.661 40 30 CHEBRN COc1ccccc1C(=O)/C=C/c1cccc(F)c1 ZINC000039826471 174173238 /nfs/dbraw/zinc/17/32/38/174173238.db2.gz QSDJIOQUJSDLDX-MDZDMXLPSA-N 0 0 256.276 3.730 40 30 CHEBRN C#CCOc1cccc(/C=C/C(=O)c2ccc(OC)cc2)c1 ZINC000045357885 175361975 /nfs/dbraw/zinc/36/19/75/175361975.db2.gz KUPJHOYKYOOGRA-KPKJPENVSA-N 0 0 292.334 3.603 40 30 CHEBRN CCCCCCNC(=O)O/N=C(\C)C(=O)c1ccccc1 ZINC000016638025 260100982 /nfs/dbraw/zinc/10/09/82/260100982.db2.gz AVMHTCBHBFNGQK-QGOAFFKASA-N 0 0 290.363 3.552 40 30 CHEBRN C#CCOc1ccccc1CNc1ccc(CC)cc1 ZINC000021515633 262340765 /nfs/dbraw/zinc/34/07/65/262340765.db2.gz IUCDKDXLLVEMIM-UHFFFAOYSA-N 0 0 265.356 3.873 40 30 CHEBRN C#CCOc1ccccc1CNc1cccc(C)c1 ZINC000021814311 262342472 /nfs/dbraw/zinc/34/24/72/262342472.db2.gz RNINRELRJMWSLC-UHFFFAOYSA-N 0 0 251.329 3.619 40 30 CHEBRN CCOC(=O)c1ccc(NC=C2CCCCCC2=O)cc1 ZINC000006387334 528225972 /nfs/dbraw/zinc/22/59/72/528225972.db2.gz NIXASCPKJXLGQD-WYMLVPIESA-N 0 0 287.359 3.692 40 30 CHEBRN CCCCN(c1ccccc1)[C@H]1/C(=N\O)[C@H]2CC[C@@H]1C2 ZINC000100971174 528449009 /nfs/dbraw/zinc/44/90/09/528449009.db2.gz QDDCLHDWKZETIW-RNGJPILGSA-N 0 0 272.392 3.922 40 30 CHEBRN C=C(C)COc1c(CCC)cc(C)cc1NC(C)=O ZINC000001692874 567945858 /nfs/dbraw/zinc/94/58/58/567945858.db2.gz VOYCZHLZMDQILE-UHFFFAOYSA-N 0 0 261.365 3.861 40 30 CHEBRN C[C@]12CCC3=C4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@H]2O ZINC000253514211 566832699 /nfs/dbraw/zinc/83/26/99/566832699.db2.gz PUQSDJZESAQGQS-MLHJIOFPSA-N 0 0 272.388 3.553 40 30 CHEBRN Cc1cc2c(oc(-c3ccccc3)cc2=O)c(C#N)c1C ZINC000001588825 566942126 /nfs/dbraw/zinc/94/21/26/566942126.db2.gz XDDTXBRFJOAJDP-UHFFFAOYSA-N 0 0 275.307 3.949 40 30 CHEBRN CCOc1ccccc1NC=CC(=O)c1ccccc1 ZINC000017087097 566955285 /nfs/dbraw/zinc/95/52/85/566955285.db2.gz JMHKKQCUDJSGPA-OUKQBFOZSA-N 0 0 267.328 3.894 40 30 CHEBRN CCCCC#CCSc1ccccc1OC(C)=O ZINC000001903162 566970154 /nfs/dbraw/zinc/97/01/54/566970154.db2.gz GXMBHQRROXQUJS-UHFFFAOYSA-N 0 0 262.374 3.898 40 30 in-vivo CHEBRN C=CCOC(=O)c1ccc2[nH]c(-c3cccc(F)c3)nc2c1 ZINC000226235782 567039133 /nfs/dbraw/zinc/03/91/33/567039133.db2.gz UVJCKYLUCHULJJ-UHFFFAOYSA-N 0 0 296.301 3.712 40 30 CHEBRN Clc1ccc(C=NNc2ccccn2)c(Cl)c1 ZINC000013004952 567062992 /nfs/dbraw/zinc/06/29/92/567062992.db2.gz SOPAGLVQXXLAHS-LZYBPNLTSA-N 0 0 266.131 3.834 40 30 CHEBRN C#CCOc1ccc(C(=S)N2CCCCC2)cc1Cl ZINC000108007706 567085256 /nfs/dbraw/zinc/08/52/56/567085256.db2.gz GQOBEKQTDSFBLV-UHFFFAOYSA-N 0 0 293.819 3.513 40 30 CHEBRN COc1cccc(C(=O)C=CNc2ccc(F)c(C)c2)c1 ZINC000107571942 567095680 /nfs/dbraw/zinc/09/56/80/567095680.db2.gz NLBRCAISJURARQ-CMDGGOBGSA-N 0 0 285.318 3.951 40 30 CHEBRN COc1cccc(C(=O)C=CNc2ccc(F)c(F)c2)c1 ZINC000107966594 567095709 /nfs/dbraw/zinc/09/57/09/567095709.db2.gz LIDYKQVYAKHZND-BQYQJAHWSA-N 0 0 289.281 3.782 40 30 CHEBRN Cc1cc(/C=N\c2cccc([N+](=O)[O-])c2)cc(C)c1O ZINC000106001794 567096098 /nfs/dbraw/zinc/09/60/98/567096098.db2.gz BGBLVCMDGZXVPB-SXGWCWSVSA-N 0 0 270.288 3.668 40 30 CHEBRN CC(=O)/C=C/c1ccc(OCc2ccccc2C#N)cc1 ZINC000685937630 567106242 /nfs/dbraw/zinc/10/62/42/567106242.db2.gz LYKVXKZNCMGUNL-VOTSOKGWSA-N 0 0 277.323 3.739 40 30 CHEBRN Cc1cccc(-n2cc(C#N)c3c2nc(C)cc3C)c1 ZINC000013283867 567115895 /nfs/dbraw/zinc/11/58/95/567115895.db2.gz YCLBOHACMQWTTJ-UHFFFAOYSA-N 0 0 261.328 3.822 40 30 CHEBRN C=CCN1CCC[C@H]1c1ccc(Br)cc1 ZINC000002527312 567146039 /nfs/dbraw/zinc/14/60/39/567146039.db2.gz AICXHYGAAWTGOO-ZDUSSCGKSA-N 0 0 266.182 3.772 40 30 CHEBRN CCCCn1c(C#N)cc(N)c1Oc1cccc(C)c1 ZINC000225879809 567149228 /nfs/dbraw/zinc/14/92/28/567149228.db2.gz FPIMAHRISPQVHS-UHFFFAOYSA-N 0 0 269.348 3.843 40 30 CHEBRN Cc1cccc(C(=O)N2C=Cc3ccccc3[C@H]2C#N)c1 ZINC000003119094 567159843 /nfs/dbraw/zinc/15/98/43/567159843.db2.gz HYHNHEHVUSUQRN-QGZVFWFLSA-N 0 0 274.323 3.686 40 30 CHEBRN Cc1cc(C#N)c(C)n1-c1ccc(C(F)(F)F)cc1 ZINC000032113359 567186226 /nfs/dbraw/zinc/18/62/26/567186226.db2.gz BAERSKJKTLGMHZ-UHFFFAOYSA-N 0 0 264.250 3.985 40 30 CHEBRN CCCC[C@H](CC)COC(=O)c1ccc(C#N)cc1 ZINC000032218452 567189632 /nfs/dbraw/zinc/18/96/32/567189632.db2.gz WCSLSHWMXWFWGN-ZDUSSCGKSA-N 0 0 259.349 3.931 40 30 CHEBRN COc1ccc2[nH]c(SCc3cccc(C#N)c3)nc2c1 ZINC000004252296 567193267 /nfs/dbraw/zinc/19/32/67/567193267.db2.gz QTGKEEYCBKOYMM-UHFFFAOYSA-N 0 0 295.367 3.735 40 30 CHEBRN COc1ccc(Cl)cc1Nc1ccc(N)cc1C#N ZINC000041020559 567203243 /nfs/dbraw/zinc/20/32/43/567203243.db2.gz JCONETCYUBPVPF-UHFFFAOYSA-N 0 0 273.723 3.546 40 30 CHEBRN C=C[C@@H](C#N)OP1(=O)OCC(CC)(CCCC)CO1 ZINC000001653111 567840450 /nfs/dbraw/zinc/84/04/50/567840450.db2.gz OFXXQWWIBUXZID-GLIABKTBSA-N 0 0 287.296 3.823 40 30 CHEBRN CCCCCCCCC[C@@H]1OC[C@@H](COCC)O1 ZINC000001676087 567841068 /nfs/dbraw/zinc/84/10/68/567841068.db2.gz MLLVLMAYMFVOSY-HUUCEWRRSA-N 0 0 258.402 3.905 40 30 CHEBRN COc1ccc(SC2=CC(=O)c3ccccc3C2=O)cc1 ZINC000001710911 567841961 /nfs/dbraw/zinc/84/19/61/567841961.db2.gz LYUWJSZAWOWBCN-UHFFFAOYSA-N 0 0 296.347 3.750 40 30 CHEBRN OCCCCCCC(F)(C(F)(F)F)C(F)(F)F ZINC000002560080 567848221 /nfs/dbraw/zinc/84/82/21/567848221.db2.gz GQUBVUFBTNFEHA-UHFFFAOYSA-N 0 0 270.188 3.762 40 30 CHEBRN C=CCOc1ccc(C(=S)NCCc2ccccc2)cc1 ZINC000408573268 567852232 /nfs/dbraw/zinc/85/22/32/567852232.db2.gz JNHGEZSHUSMBOE-UHFFFAOYSA-N 0 0 297.423 3.759 40 30 CHEBRN Cn1cc(/C=N/OCc2ccccc2C#N)c2ccccc21 ZINC000408592210 567854673 /nfs/dbraw/zinc/85/46/73/567854673.db2.gz LRGPHIDSMPSZPC-RGVLZGJSSA-N 0 0 289.338 3.601 40 30 CHEBRN CN(C)c1ccc(/C=C/C(=O)CCc2ccccc2)cc1 ZINC000004235347 567856222 /nfs/dbraw/zinc/85/62/22/567856222.db2.gz MWLRUEOORITBAF-RVDMUPIBSA-N 0 0 279.383 3.968 40 30 CHEBRN C=C(Br)[C@](F)(OC(F)(F)F)C(F)(F)F ZINC000004329271 567857089 /nfs/dbraw/zinc/85/70/89/567857089.db2.gz OEIBKUOPGVLTNS-VKHMYHEASA-N 0 0 290.960 3.660 40 30 CHEBRN CCc1ccc(C(C)=NNc2nc3ccccc3n2C)cc1 ZINC000408647248 567859131 /nfs/dbraw/zinc/85/91/31/567859131.db2.gz BKDOFHUVSPMSBC-MOSHPQCFSA-N 0 0 292.386 3.972 40 30 CHEBRN CC(C)(C)S[C@@]1(C#N)C[C@@]1(C#N)SC(C)(C)C ZINC000013410641 567866484 /nfs/dbraw/zinc/86/64/84/567866484.db2.gz VJXONMVWAPFJSM-BETUJISGSA-N 0 0 268.451 3.978 40 30 CHEBRN Cc1ccc(C)c(NN=C(C#N)c2nc3ccccc3[nH]2)c1 ZINC000016290949 567872554 /nfs/dbraw/zinc/87/25/54/567872554.db2.gz BKBBAANPFSDAEZ-CJLVFECKSA-N 0 0 289.342 3.520 40 30 CHEBRN O=C1S[C@H](c2ccccc2)NC1=Cc1ccccc1 ZINC000031672476 567884990 /nfs/dbraw/zinc/88/49/90/567884990.db2.gz JKIIOFOLMSPCAU-ATGUSINASA-N 0 0 267.353 3.589 40 30 CHEBRN c1ccc(NN=C2CSCc3ccccc32)cc1 ZINC000031719455 567885294 /nfs/dbraw/zinc/88/52/94/567885294.db2.gz BWPVGZSMJTWVQW-ICFOKQHNSA-N 0 0 254.358 3.750 40 30 CHEBRN O=C1ON=C(c2ccco2)/C1=C/c1cccc2ccccc12 ZINC000000032285 567901734 /nfs/dbraw/zinc/90/17/34/567901734.db2.gz XMSSADMXOZAFTF-PTNGSMBKSA-N 0 0 289.290 3.777 40 30 CHEBRN FC1=C(C(F)(F)F)C(F)(F)C(F)(F)C1(F)F ZINC000095682119 567909569 /nfs/dbraw/zinc/90/95/69/567909569.db2.gz FWJJAIJDVAMNAI-UHFFFAOYSA-N 0 0 262.046 3.692 40 30 CHEBRN COc1ccc(NC=CC(=O)c2ccc(OC)cc2)cc1 ZINC000100244930 567912513 /nfs/dbraw/zinc/91/25/13/567912513.db2.gz JNRXDULVQNZSTQ-VAWYXSNFSA-N 0 0 283.327 3.512 40 30 CHEBRN CCOC(=O)C(Cl)=NNc1ccc(Cl)c(Cl)c1 ZINC000100415066 567913206 /nfs/dbraw/zinc/91/32/06/567913206.db2.gz HCOGYRKRLMDUHG-DHDCSXOGSA-N 0 0 295.553 3.521 40 30 CHEBRN CC(=O)C[C@@](F)(CC(F)(F)C(F)(F)F)C(F)(F)F ZINC000100502739 567913452 /nfs/dbraw/zinc/91/34/52/567913452.db2.gz LMNGEUAUICQPDU-RXMQYKEDSA-N 0 0 290.125 3.824 40 30 CHEBRN O/N=C1/CCC=CCC[C@@H]1n1cnc2ccccc21 ZINC000100964733 567914297 /nfs/dbraw/zinc/91/42/97/567914297.db2.gz SDRNYHVLADJMFA-HYBZXVOMSA-N 0 0 255.321 3.538 40 30 CHEBRN C(=N\c1cccnc1)\c1ccc(/C=N\c2cccnc2)cc1 ZINC000104192212 567916366 /nfs/dbraw/zinc/91/63/66/567916366.db2.gz VSPGFZOZDVCSDE-IINORCHSSA-N 0 0 286.338 3.978 40 30 CHEBRN Cc1c(C#N)c(=O)oc2cc(OCc3ccccc3)ccc12 ZINC000072226065 567922467 /nfs/dbraw/zinc/92/24/67/567922467.db2.gz ZHMXKSBYYQERTH-UHFFFAOYSA-N 0 0 291.306 3.552 40 30 CHEBRN CCc1ccccc1NC(=O)[C@@H](C#N)Cc1cccs1 ZINC000000419694 567929913 /nfs/dbraw/zinc/92/99/13/567929913.db2.gz UYJAVGIYKJRBDG-CYBMUJFWSA-N 0 0 284.384 3.631 40 30 CHEBRN Cc1nc(Cl)cc(N=NCc2cccc(Cl)c2)n1 ZINC000004595584 567932733 /nfs/dbraw/zinc/93/27/33/567932733.db2.gz YFIIKGIPTROMLU-VIZOYTHASA-N 0 0 281.146 3.538 40 30 CHEBRN O=[N+]([O-])c1cccc(/N=C/c2ccc(N3CCCC3)cc2)c1 ZINC000408851171 567933079 /nfs/dbraw/zinc/93/30/79/567933079.db2.gz VZZQKYTVOQIJBU-QGOAFFKASA-N 0 0 295.342 3.946 40 30 CHEBRN Cc1ccc(/N=C\c2ccc(N3CCCC3)o2)cc1[N+](=O)[O-] ZINC000408859988 567933367 /nfs/dbraw/zinc/93/33/67/567933367.db2.gz WTSYYZGYPRJSKB-BOPFTXTBSA-N 0 0 299.330 3.847 40 30 CHEBRN Cc1cc(N2CCCC2)ccc1/C=N/c1cccnc1 ZINC000408962585 567933720 /nfs/dbraw/zinc/93/37/20/567933720.db2.gz ZNNOEZCNBVQVDL-XDHOZWIPSA-N 0 0 265.360 3.741 40 30 CHEBRN COc1cc2c(cc1/C=N/c1ccc(Cl)cc1)OCO2 ZINC000409083486 567933967 /nfs/dbraw/zinc/93/39/67/567933967.db2.gz AVURULZEAGDEQG-CAOOACKPSA-N 0 0 289.718 3.828 40 30 CHEBRN Cc1ccc(/N=C\c2cccn2C)c(Br)c1 ZINC000409093290 567934033 /nfs/dbraw/zinc/93/40/33/567934033.db2.gz ZUDUODBZQPGYNC-DHDCSXOGSA-N 0 0 277.165 3.847 40 30 CHEBRN Cc1ccc(O)c(/C=C2\Cc3ccccc3C2=O)c1 ZINC000409368200 567934969 /nfs/dbraw/zinc/93/49/69/567934969.db2.gz UPHATIYUIGLSSV-GXDHUFHOSA-N 0 0 250.297 3.523 40 30 CHEBRN COc1ccccc1NC=CC(=O)c1cccs1 ZINC000409356033 567934999 /nfs/dbraw/zinc/93/49/99/567934999.db2.gz FECSXQVCVCCBRI-CMDGGOBGSA-N 0 0 259.330 3.565 40 30 CHEBRN CC(=O)C/C(C)=N/c1cccc(/N=C(\C)CC(C)=O)c1 ZINC000018141542 567940023 /nfs/dbraw/zinc/94/00/23/567940023.db2.gz KTHNFIGMSOICNJ-JYFOCSDGSA-N 0 0 272.348 3.830 40 30 CHEBRN Cc1ccccc1CSc1nc(N)c(C#N)c(C(C)C)n1 ZINC000225892475 567942848 /nfs/dbraw/zinc/94/28/48/567942848.db2.gz CSJLMCRETBCNLG-UHFFFAOYSA-N 0 0 298.415 3.655 40 30 CHEBRN N#CC1(c2ccc(NC(=O)c3cc(F)ccc3F)cc2)CC1 ZINC000222968116 567949346 /nfs/dbraw/zinc/94/93/46/567949346.db2.gz HDELXMQRJSFFCS-UHFFFAOYSA-N 0 0 298.292 3.772 40 30 CHEBRN CCc1cccc2c1NC(=O)C2=NNc1ccc(C)cc1C ZINC000223732936 567950196 /nfs/dbraw/zinc/95/01/96/567950196.db2.gz DFHITZFMINQQEM-UHFFFAOYSA-N 0 0 293.370 3.634 40 30 CHEBRN C[C@@H]1C[C@@H](C)CN(c2c(N)cc(C#N)n2C2CCCC2)C1 ZINC000225867431 567955331 /nfs/dbraw/zinc/95/53/31/567955331.db2.gz GRBGQWDVIYKXBX-CHWSQXEVSA-N 0 0 286.423 3.539 40 30 CHEBRN CCn1c2ccccc2[nH]c1=NN=C(C)c1cccs1 ZINC000408692450 570217275 /nfs/dbraw/zinc/21/72/75/570217275.db2.gz MSWKMLPJKPRAMS-BOPFTXTBSA-N 0 0 284.388 3.954 40 30 CHEBRN Cc1ccc(N2C[C@H](O)CS/C2=N\c2ccccc2)cc1 ZINC000016977579 570225541 /nfs/dbraw/zinc/22/55/41/570225541.db2.gz IRCWLAMWDHOEGQ-QCPHZMBFSA-N 0 0 298.411 3.597 40 30 CHEBRN CC(C)(C)OC(=O)N1CCC(C2CCC(C#N)CC2)CC1 ZINC000072482135 570234569 /nfs/dbraw/zinc/23/45/69/570234569.db2.gz QOCOQICNCWFZCK-UHFFFAOYSA-N 0 0 292.423 3.963 40 30 CHEBRN CC(C)c1ccc([C@H]2O[C@]23COc2ccccc2C3=O)cc1 ZINC000001094111 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170244917 /nfs/dbraw/zinc/24/49/17/170244917.db2.gz HBLZGTNABGSYHQ-LZYBPNLTSA-N 0 0 297.270 3.501 40 30 CHEBRN C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)Nc1ccc3c(c1)OCO3)C2 ZINC000007010310 170262375 /nfs/dbraw/zinc/26/23/75/170262375.db2.gz UHQWAQMBHPJBTQ-KZULUSFZSA-N 0 0 299.370 3.736 40 30 CHEBRN COc1ccc(C(=O)/C=C/c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000007741998 170300114 /nfs/dbraw/zinc/30/01/14/170300114.db2.gz NSFMLRQEQQUTLM-BJMVGYQFSA-N 0 0 297.310 3.808 40 30 CHEBRN C#CCOc1cccc(/C=N/c2oc(C)c(C)c2C#N)c1 ZINC000008332594 170331824 /nfs/dbraw/zinc/33/18/24/170331824.db2.gz HZXYDVVXBHGDCI-YBFXNURJSA-N 0 0 278.311 3.531 40 30 CHEBRN C/C(=N\O)c1ccc2c(c1)c1cc(/C(C)=N/O)ccc1n2C ZINC000008565405 170340610 /nfs/dbraw/zinc/34/06/10/170340610.db2.gz FLWJMRMCBRKRPD-XOBNHNQQSA-N 0 0 295.342 3.728 40 30 CHEBRN COc1ccc(C#N)cc1OCc1ccccc1Cl ZINC000011860764 170449054 /nfs/dbraw/zinc/44/90/54/170449054.db2.gz FVCPJTIBYCFQFF-UHFFFAOYSA-N 0 0 273.719 3.799 40 30 CHEBRN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C=CC2=O ZINC000021992600 171346665 /nfs/dbraw/zinc/34/66/65/171346665.db2.gz XGAZYVFYLADCPH-USOAJAOKSA-N 0 0 286.415 3.655 40 30 in-vitro CHEBRN COc1cccc(NC(C)=CC(=O)c2ccccc2)c1 ZINC000032100272 171696867 /nfs/dbraw/zinc/69/68/67/171696867.db2.gz BQZTXNNCRKFPCH-ACCUITESSA-N 0 0 267.328 3.894 40 30 CHEBRN COc1ccc(-n2c(C)cc(C#N)c2C)cc1Cl ZINC000032111511 171704515 /nfs/dbraw/zinc/70/45/15/171704515.db2.gz BGQQOHNKMCIZPV-UHFFFAOYSA-N 0 0 260.724 3.628 40 30 CHEBRN Cc1cc(Cl)cc(-n2nc(-c3ccco3)c(C#N)c2N)c1 ZINC000039955597 174178384 /nfs/dbraw/zinc/17/83/84/174178384.db2.gz RMKXGNAURDDJQY-UHFFFAOYSA-N 0 0 298.733 3.548 40 30 CHEBRN CC(=O)C1=C(C)OC(C)=C[C@@]12Nc1cc(Cl)ccc1O2 ZINC000040545389 174324663 /nfs/dbraw/zinc/32/46/63/174324663.db2.gz UHGLWGHQEBIAEJ-HNNXBMFYSA-N 0 0 291.734 3.638 40 30 CHEBRN C=C(C)C1(C(C)=O)[C@@H]2CC[C@H]1c1c2c(OC)ccc1OC ZINC000045028051 175293460 /nfs/dbraw/zinc/29/34/60/175293460.db2.gz 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0 0 258.296 3.770 40 30 CHEBRN COc1cccc2c(/C=N/O)c(-c3ccccc3)[nH]c21 ZINC000059513082 262390435 /nfs/dbraw/zinc/39/04/35/262390435.db2.gz MQJFDBKAGBDHJS-LICLKQGHSA-N 0 0 266.300 3.652 40 30 CHEBRN C=CCc1cc(/C=N/c2cccnc2)cc(OCC)c1O ZINC000059679461 262391269 /nfs/dbraw/zinc/39/12/69/262391269.db2.gz KVHCZBUBIFACGX-YBFXNURJSA-N 0 0 282.343 3.665 40 30 CHEBRN N#Cc1cccc(OCc2ccccc2)c1Br ZINC000196158413 333181014 /nfs/dbraw/zinc/18/10/14/333181014.db2.gz WOYQAEFMMIGSCO-UHFFFAOYSA-N 0 0 288.144 3.900 40 30 CHEBRN C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CC(=O)[C@@H]4O[C@@H]4[C@]3(C)[C@H]1CC2 ZINC000119418289 534276356 /nfs/dbraw/zinc/27/63/56/534276356.db2.gz AELKZYLQKXEYRL-RLGSTEOUSA-N 0 0 288.431 3.976 40 30 CHEBRN CC1(C)CC(=O)C2=C(C1)O[C@]1(N3CCCC3)CCC[C@H]2C1 ZINC000068564717 520270398 /nfs/dbraw/zinc/27/03/98/520270398.db2.gz VHIUYEXZHZPUKI-SCLBCKFNSA-N 0 0 289.419 3.642 40 30 CHEBRN C=CCc1cc(C=O)ccc1OCc1ccc(F)cc1 ZINC000408845498 527234775 /nfs/dbraw/zinc/23/47/75/527234775.db2.gz HITZPRSVXXKXES-UHFFFAOYSA-N 0 0 270.303 3.946 40 30 CHEBRN O=C(/C=C\c1ccc(O)cc1)c1ccc(Cl)cc1 ZINC000008615677 527654735 /nfs/dbraw/zinc/65/47/35/527654735.db2.gz JQKBSQAFXLEIII-KMKOMSMNSA-N 0 0 258.704 3.942 40 30 CHEBRN O=C(/C=C/c1cccs1)c1ccccc1[N+](=O)[O-] ZINC000017025273 567874620 /nfs/dbraw/zinc/87/46/20/567874620.db2.gz HYLJONDFUAQNMX-BQYQJAHWSA-N 0 0 259.286 3.552 40 30 CHEBRN C=C(Cc1ccccc1)[C@H](C(=O)OC)c1ccccc1 ZINC000001681778 566901686 /nfs/dbraw/zinc/90/16/86/566901686.db2.gz IPLWRJDDWHHKQT-KRWDZBQOSA-N 0 0 266.340 3.742 40 30 CHEBRN C=C1C(=O)OC(C)(C)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000002031883 566903434 /nfs/dbraw/zinc/90/34/34/566903434.db2.gz WCANOPPHPLNDNK-LLVKDONJSA-N 0 0 271.143 3.969 40 30 CHEBRN C=CCOc1c(CCC)cc(C(=O)NC)cc1CCC ZINC000001670329 566944165 /nfs/dbraw/zinc/94/41/65/566944165.db2.gz SYEHSVXQXQHIQV-UHFFFAOYSA-N 0 0 275.392 3.516 40 30 CHEBRN C[C@H](Nc1ncccc1C#N)c1ccc2c(c1)CCC2 ZINC000053583325 566964415 /nfs/dbraw/zinc/96/44/15/566964415.db2.gz 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CCCCCCOC(=O)[C@]1(C)O[C@H]1c1ccccc1 ZINC000001734131 169752325 /nfs/dbraw/zinc/75/23/25/169752325.db2.gz HJASZXNFBZQHLE-GOEBONIOSA-N 0 0 262.349 3.640 40 30 CHEBRN C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)NCc1ccc(F)cc1)C2 ZINC000004808484 170020582 /nfs/dbraw/zinc/02/05/82/170020582.db2.gz LHHDXTQGDGBFKR-RDTXWAMCSA-N 0 0 287.378 3.824 40 30 CHEBRN COc1cccc(/C=C/C(=O)c2ccc(OC)cc2OC)c1 ZINC000005128045 170068875 /nfs/dbraw/zinc/06/88/75/170068875.db2.gz XPQRSJJRQATFAP-JXMROGBWSA-N 0 0 298.338 3.609 40 30 CHEBRN N#CC(=NNc1ccccc1Cl)c1nc2ccccc2[nH]1 ZINC000005595140 170117718 /nfs/dbraw/zinc/11/77/18/170117718.db2.gz SUQGQMDWYBCJAP-KGENOOAVSA-N 0 0 295.733 3.556 40 30 CHEBRN CC(N=Nc1ncc(Cl)cc1Cl)c1ccccn1 ZINC000005868284 170148792 /nfs/dbraw/zinc/14/87/92/170148792.db2.gz GTASINNBHPKIED-CAOOACKPSA-N 0 0 281.146 3.620 40 30 CHEBRN N#C[C@@H]1c2ccccc2C=CN1C(=O)C1CCCCC1 ZINC000005903729 170152388 /nfs/dbraw/zinc/15/23/88/170152388.db2.gz JWPNWJHYPZYBFC-MRXNPFEDSA-N 0 0 266.344 3.644 40 30 CHEBRN CC(=NN=c1[nH]c2ccccc2s1)c1ccccc1O ZINC000006672845 170225113 /nfs/dbraw/zinc/22/51/13/170225113.db2.gz FCOKIXXAAMPRTG-LICLKQGHSA-N 0 0 283.356 3.838 40 30 CHEBRN Cc1ccccc1NN=C1c2cc(C(C)C)ccc2NC1=O ZINC000007892264 170306529 /nfs/dbraw/zinc/30/65/29/170306529.db2.gz ROVXHEFFPKYRMC-UHFFFAOYSA-N 0 0 293.370 3.887 40 30 CHEBRN C=CCOc1ccc(C(=O)Nc2cccc(OCC)c2)cc1 ZINC000009817006 170386126 /nfs/dbraw/zinc/38/61/26/170386126.db2.gz AUMQMZWEOPTTGM-UHFFFAOYSA-N 0 0 297.354 3.902 40 30 CHEBRN C[C@H]1CCc2c(C#N)c(N)c(C#N)c(-c3ccccc3)c2C1 ZINC000016609376 170705721 /nfs/dbraw/zinc/70/57/21/170705721.db2.gz OJIODUHVFFXKQI-LBPRGKRZSA-N 0 0 287.366 3.804 40 30 CHEBRN Cc1ccnc(NC=CC(=O)c2ccc(Cl)cc2)c1 ZINC000032100135 171696880 /nfs/dbraw/zinc/69/68/80/171696880.db2.gz OEDJJXCAUVUASZ-VQHVLOKHSA-N 0 0 272.735 3.852 40 30 CHEBRN N#Cc1ccc(Br)cc1NCc1cccs1 ZINC000039956510 174179075 /nfs/dbraw/zinc/17/90/75/174179075.db2.gz DGXWYEMTMYQAJG-UHFFFAOYSA-N 0 0 293.189 3.994 40 30 CHEBRN C=CCc1c(C)nc(C)nc1Nc1cc(C)ccc1OC ZINC000040556504 174330857 /nfs/dbraw/zinc/33/08/57/174330857.db2.gz DJQHWRVERSEHOH-UHFFFAOYSA-N 0 0 283.375 3.883 40 30 CHEBRN COc1ccccc1C(=O)/C=C/c1sccc1C ZINC000071977148 176306853 /nfs/dbraw/zinc/30/68/53/176306853.db2.gz MPMAMVMIVNVNNU-BQYQJAHWSA-N 0 0 258.342 3.961 40 30 CHEBRN CCc1cc(C)n(Cc2ccccc2Cl)c1C#N ZINC000078405333 177338576 /nfs/dbraw/zinc/33/85/76/177338576.db2.gz BSEPRRCAKGBVLD-UHFFFAOYSA-N 0 0 258.752 3.932 40 30 CHEBRN N#CCCCCOc1cc(F)ccc1Br ZINC000089064045 260076497 /nfs/dbraw/zinc/07/64/97/260076497.db2.gz WZRAEWJPNNFGEO-UHFFFAOYSA-N 0 0 272.117 3.661 40 30 CHEBRN C[Si](C)(C)C#Cc1cncc(C#C[Si](C)(C)C)c1 ZINC000196878532 260245192 /nfs/dbraw/zinc/24/51/92/260245192.db2.gz OMCAATBUZCPFDC-UHFFFAOYSA-N 0 0 271.512 3.539 40 30 CHEBRN CCCCCCCCCCSc1nc(NC(C)=O)n[nH]1 ZINC000008828603 261082251 /nfs/dbraw/zinc/08/22/51/261082251.db2.gz OOBHNUMOYXOVJB-UHFFFAOYSA-N 0 0 298.456 3.996 40 30 aggregator CHEBRN O=C1C(Cl)=C(Cl)C[C@]2(Cl)[C@H]3C=C[C@H](C3)[C@@]12Cl ZINC000006761061 261374637 /nfs/dbraw/zinc/37/46/37/261374637.db2.gz OALPGBHXUVVIAG-VTWFJXJNSA-N 0 0 297.996 3.810 40 30 CHEBRN C=CCCC(=O)Nc1cccc(NC(=O)CCC=C)c1C ZINC000059520233 262390459 /nfs/dbraw/zinc/39/04/59/262390459.db2.gz AFNHEFSKDFNYLC-UHFFFAOYSA-N 0 0 286.375 3.804 40 30 CHEBRN BrC(=NNc1ccccc1)c1ccccc1 ZINC000245239554 262663983 /nfs/dbraw/zinc/66/39/83/262663983.db2.gz KKUNOYUXDKDMEI-UHFFFAOYSA-N 0 0 275.149 3.855 40 30 CHEBRN O[C@@H](C=Nc1ccccc1)/C=C\C=Nc1ccccc1 ZINC000299888265 263254990 /nfs/dbraw/zinc/25/49/90/263254990.db2.gz CAIQDCOAVNKXGP-BDYDTGOTSA-N 0 0 264.328 3.709 40 30 CHEBRN CC(C)(C#N)c1ccccc1CO[C@H]1CCCc2c[nH]nc21 ZINC000190137211 264392125 /nfs/dbraw/zinc/39/21/25/264392125.db2.gz WVLZCYKNFILJOU-INIZCTEOSA-N 0 0 295.386 3.805 40 30 CHEBRN CCCCN(CCCC)CC(=O)[C@H](C#N)c1ccccc1 ZINC000028114568 329509295 /nfs/dbraw/zinc/50/92/95/329509295.db2.gz JMFMPDPPCCCADT-QGZVFWFLSA-N 0 0 286.419 3.765 40 30 CHEBRN CC(=O)/C=C/c1ccc(OC(=O)/C=C\c2ccccc2)cc1 ZINC000017127885 519354496 /nfs/dbraw/zinc/35/44/96/519354496.db2.gz QUEMLRMRLGWHAV-UWWXTLEHSA-N 0 0 292.334 3.908 40 30 CHEBRN CC(=NNc1ccccc1C(F)(F)F)c1ccncc1 ZINC000013040939 527538742 /nfs/dbraw/zinc/53/87/42/527538742.db2.gz OPNIXMTZRMSCLF-VXLYETTFSA-N 0 0 279.265 3.937 40 30 CHEBRN CCCCCCCCCCCC(=O)CN1CCOCC1 ZINC000100692033 528123971 /nfs/dbraw/zinc/12/39/71/528123971.db2.gz CTZASDMLWXOWFE-UHFFFAOYSA-N 0 0 283.456 3.809 40 30 CHEBRN CC1=NN(c2ccccc2)C(=O)C1=CNc1ccc(C)cc1 ZINC000408743283 528151647 /nfs/dbraw/zinc/15/16/47/528151647.db2.gz ZSMWYDGZDFUBJF-DAQNXSASSA-N 0 0 291.354 3.736 40 30 CHEBRN CCOC(=O)c1ccc(/N=C/c2ccccc2)cc1 ZINC000017747218 528196456 /nfs/dbraw/zinc/19/64/56/528196456.db2.gz UEDPIABBBXACGR-SFQUDFHCSA-N 0 0 253.301 3.614 40 30 CHEBRN Fc1cc(C(F)(F)F)cc2[nH]c(C(F)(F)F)nc21 ZINC000258329798 570394841 /nfs/dbraw/zinc/39/48/41/570394841.db2.gz BLIXEWBVVICQIW-UHFFFAOYSA-N 0 0 272.123 3.740 40 30 CHEBRN C[C@H]1CCCCN1c1ccc(-n2cccc2)cc1C#N ZINC000226280008 567041627 /nfs/dbraw/zinc/04/16/27/567041627.db2.gz KKWVTKXDFKDSPP-AWEZNQCLSA-N 0 0 265.360 3.728 40 30 CHEBRN CCN1c2cc(C)c(C=NO)cc2[C@H](C)CC1(C)C ZINC000250402852 567051373 /nfs/dbraw/zinc/05/13/73/567051373.db2.gz ZGTYZVKJRZAYDT-GFCCVEGCSA-N 0 0 260.381 3.915 40 30 CHEBRN CSc1nc2c(cc1C#N)C[C@H](C(C)(C)C)CC2 ZINC000115238755 567083944 /nfs/dbraw/zinc/08/39/44/567083944.db2.gz IOWPREMKUCYTNY-GFCCVEGCSA-N 0 0 260.406 3.826 40 30 CHEBRN COc1ccc(Cl)cc1C=C1C(=O)c2ccccc2C1=O ZINC000053091045 567085287 /nfs/dbraw/zinc/08/52/87/567085287.db2.gz CAMHANRVLAYEER-UHFFFAOYSA-N 0 0 298.725 3.811 40 30 CHEBRN C#Cc1cc(C(F)(F)F)nc2c(Cl)cccc12 ZINC000685937621 567106188 /nfs/dbraw/zinc/10/61/88/567106188.db2.gz LSWWICHYHRFLRQ-UHFFFAOYSA-N 0 0 255.626 3.888 40 30 CHEBRN Cc1ccccc1Cn1c(C#N)cc(N)c1CCC(C)C ZINC000225855670 567149502 /nfs/dbraw/zinc/14/95/02/567149502.db2.gz QHGAEKCZWUXQDZ-UHFFFAOYSA-N 0 0 281.403 3.887 40 30 CHEBRN C[NH+](C)CCC(=O)/C=C/c1ccc(Cl)c(Cl)c1 ZINC000001568717 567838130 /nfs/dbraw/zinc/83/81/30/567838130.db2.gz XWQAAEJKXMTCSO-HWKANZROSA-N 0 0 272.175 3.527 40 30 CHEBRN CC1(C)c2ccccc2C/C(=C/c2ccccc2N)C1=O ZINC000001580673 567838264 /nfs/dbraw/zinc/83/82/64/567838264.db2.gz IMJZCPSYQTWSIT-QINSGFPZSA-N 0 0 277.367 3.755 40 30 CHEBRN O=C(c1ccccc1)[C@@H]1O[C@H]1c1ccccc1Cl ZINC000001593381 567839080 /nfs/dbraw/zinc/83/90/80/567839080.db2.gz VZMITBKGWNGKCL-GJZGRUSLSA-N 0 0 258.704 3.663 40 30 CHEBRN O=C1c2cc(Cl)ccc2O/C1=C\c1ccccc1 ZINC000001633600 567840043 /nfs/dbraw/zinc/84/00/43/567840043.db2.gz CPBANXAQQGJCHB-ZSOIEALJSA-N 0 0 256.688 3.956 40 30 CHEBRN COc1ccc2c(c1)[C@@]1(C)CCC[C@H](C)C1=CC2=O ZINC000001678460 567841338 /nfs/dbraw/zinc/84/13/38/567841338.db2.gz SGPVRWVPLQDUHP-GTNSWQLSSA-N 0 0 256.345 3.896 40 30 CHEBRN N#C[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1 ZINC000001712779 567842051 /nfs/dbraw/zinc/84/20/51/567842051.db2.gz FMKLILXYVWBJCG-CQSZACIVSA-N 0 0 255.704 3.830 40 30 CHEBRN CCO/C(C)=N/OC(=O)c1cc(Cl)ccc1Cl ZINC000001732513 567842834 /nfs/dbraw/zinc/84/28/34/567842834.db2.gz XHETYNBKRFZTFL-VGOFMYFVSA-N 0 0 276.119 3.520 40 30 CHEBRN COc1cc(C)c(/C=N\c2ccc(N(C)C)cc2)cc1OC ZINC000408548016 567849276 /nfs/dbraw/zinc/84/92/76/567849276.db2.gz BVXLCGWCYKCAQE-UNOMPAQXSA-N 0 0 298.386 3.829 40 30 CHEBRN COc1cccc(NC=CC(=O)c2ccccc2)c1 ZINC000003061568 567851324 /nfs/dbraw/zinc/85/13/24/567851324.db2.gz WPAAJNRGSJMEAF-ZHACJKMWSA-N 0 0 253.301 3.504 40 30 CHEBRN C#CCOc1cccc(/C=C/C(=O)c2ccccc2)c1 ZINC000408618119 567856783 /nfs/dbraw/zinc/85/67/83/567856783.db2.gz CCFUYDXNKPASJU-VAWYXSNFSA-N 0 0 262.308 3.595 40 30 CHEBRN Cc1[nH]nc(C(F)(F)C(F)(F)C(F)(F)F)c1Cl ZINC000004329287 567857141 /nfs/dbraw/zinc/85/71/41/567857141.db2.gz AURQNTNYDNVWDY-UHFFFAOYSA-N 0 0 284.562 3.661 40 30 CHEBRN CCOc1cc(/C=N/c2ccccc2C)ccc1O ZINC000005464038 567859450 /nfs/dbraw/zinc/85/94/50/567859450.db2.gz BQNPTOWWZNLWKO-GZTJUZNOSA-N 0 0 255.317 3.850 40 30 CHEBRN CCCC(=O)CC(=O)c1ccc(Br)cc1 ZINC000408734127 567861063 /nfs/dbraw/zinc/86/10/63/567861063.db2.gz KOUZXYFNPCMZBS-WQLSENKSSA-N 0 0 269.138 3.717 40 30 CHEBRN COc1ccc(SN=C2C=C(C)C(=O)C(C)=C2)cc1 ZINC000026787360 567883273 /nfs/dbraw/zinc/88/32/73/567883273.db2.gz GBLOOURQNUTVHA-UHFFFAOYSA-N 0 0 273.357 3.619 40 30 CHEBRN CC(=CC(=O)c1ccc(Cl)cc1)NCc1cccnc1 ZINC000032100567 567885764 /nfs/dbraw/zinc/88/57/64/567885764.db2.gz HHVKSWPJUQXGND-FMIVXFBMSA-N 0 0 286.762 3.611 40 30 CHEBRN Cc1cc(C)c(C=NNc2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000034704023 567888707 /nfs/dbraw/zinc/88/87/07/567888707.db2.gz WWGMYRPGZIEEEA-YVLHZVERSA-N 0 0 283.331 3.966 40 30 CHEBRN N#CCc1c(Br)cccc1C(F)(F)F ZINC000036533717 567889421 /nfs/dbraw/zinc/88/94/21/567889421.db2.gz WUXAUPMHLMBJFU-UHFFFAOYSA-N 0 0 264.044 3.534 40 30 CHEBRN COc1ccc([C@@H](C#N)NC23CC4CC(CC(C4)C2)C3)cc1 ZINC000073316294 567903209 /nfs/dbraw/zinc/90/32/09/567903209.db2.gz AJXZTNMCDRQZJT-DKENDCILSA-N 0 0 296.414 3.818 40 30 CHEBRN COc1ccc(NC=CC(=O)c2ccc(C)cc2)cc1 ZINC000100245056 567912528 /nfs/dbraw/zinc/91/25/28/567912528.db2.gz PISIXTVXKZVTBF-VAWYXSNFSA-N 0 0 267.328 3.812 40 30 CHEBRN C[C@]1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@]1(C)F ZINC000100499698 567913334 /nfs/dbraw/zinc/91/33/34/567913334.db2.gz LBBIUFZOTWLTKZ-QWWZWVQMSA-N 0 0 292.116 3.998 40 30 CHEBRN CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=N\Cc1ccccc1 ZINC000100931976 567914000 /nfs/dbraw/zinc/91/40/00/567914000.db2.gz SPBAMFJNRQAYJR-PJWURHMPSA-N 0 0 255.361 3.653 40 30 CHEBRN O=[N+]([O-])c1ccc(/N=C(/Cl)c2ccccc2)cc1 ZINC000104141504 567915993 /nfs/dbraw/zinc/91/59/93/567915993.db2.gz PEZJNNBCAMVUHV-FYWRMAATSA-N 0 0 260.680 3.912 40 30 CHEBRN O/N=C1/c2ccccc2-c2cccc(Br)c21 ZINC000104109058 567916052 /nfs/dbraw/zinc/91/60/52/567916052.db2.gz AIBKDTNOCYCGQH-SQFISAMPSA-N 0 0 274.117 3.656 40 30 CHEBRN C(=N/c1cccnc1)\c1ccc(/C=N\c2cccnc2)cc1 ZINC000104192216 567916385 /nfs/dbraw/zinc/91/63/85/567916385.db2.gz VSPGFZOZDVCSDE-ZCJKAFFOSA-N 0 0 286.338 3.978 40 30 CHEBRN O=C(CF)N(O)c1ccc(/C=C/c2ccccc2)cc1 ZINC000001703981 567924411 /nfs/dbraw/zinc/92/44/11/567924411.db2.gz YMRIBQFQMYWELA-VOTSOKGWSA-N 0 0 271.291 3.549 40 30 CHEBRN CCCCCn1nc(C2CCCCC2)c(C#N)c1N ZINC000225835958 567925457 /nfs/dbraw/zinc/92/54/57/567925457.db2.gz BRPJBTLWSMLNJK-UHFFFAOYSA-N 0 0 260.385 3.575 40 30 CHEBRN Cc1cc(/C=N\c2cccnc2)ccc1N1CCCC1 ZINC000408845382 567933084 /nfs/dbraw/zinc/93/30/84/567933084.db2.gz MPYPZUZYTKCMPH-UNOMPAQXSA-N 0 0 265.360 3.741 40 30 CHEBRN Cc1cccc(/N=C\c2ccc(N3CCCC3)o2)c1 ZINC000408845359 567933109 /nfs/dbraw/zinc/93/31/09/567933109.db2.gz GGEJTFXGEKOKTO-ATVHPVEESA-N 0 0 254.333 3.939 40 30 CHEBRN COc1cc(/C=N/O)ccc1OCc1cc(C)cc(C)c1 ZINC000408945772 567933368 /nfs/dbraw/zinc/93/33/68/567933368.db2.gz XHIFFDDUAZCUOE-VCHYOVAHSA-N 0 0 285.343 3.699 40 30 CHEBRN Fc1ccccc1/N=C\c1ccc(N2CCCC2)o1 ZINC000408859547 567933393 /nfs/dbraw/zinc/93/33/93/567933393.db2.gz VAFZTFYAWCWXMD-BOPFTXTBSA-N 0 0 258.296 3.770 40 30 CHEBRN CCn1c2ccccc2nc1/N=C/c1ccc(OC)cc1O ZINC000100199579 567935676 /nfs/dbraw/zinc/93/56/76/567935676.db2.gz VBDFNNRBVXDYIT-WOJGMQOQSA-N 0 0 295.342 3.521 40 30 CHEBRN C=CCN1C(=O)S/C(=C/c2ccc(SC)cc2)C1=O ZINC000001147425 567937108 /nfs/dbraw/zinc/93/71/08/567937108.db2.gz GOTIAMZTOJXBIT-FMIVXFBMSA-N 0 0 291.397 3.631 40 30 CHEBRN CC(=O)c1ccc(N=Cc2cc(C)c(O)c(C)c2)cc1 ZINC000110120662 567939184 /nfs/dbraw/zinc/93/91/84/567939184.db2.gz WTUCNSAKCOMDJZ-VCHYOVAHSA-N 0 0 267.328 3.962 40 30 CHEBRN COc1ccccc1CN/N=C/c1cccc(OC(C)C)c1 ZINC000020762878 567947136 /nfs/dbraw/zinc/94/71/36/567947136.db2.gz IMYSVYFUBKBFQW-XDHOZWIPSA-N 0 0 298.386 3.606 40 30 CHEBRN CCn1c2ccccc2nc1NN=Cc1ccccc1C ZINC000408692488 570217202 /nfs/dbraw/zinc/21/72/02/570217202.db2.gz NNEUUFDIJQYCGD-LDADJPATSA-N 0 0 278.359 3.811 40 30 CHEBRN C=CCc1cc(C(=O)Nc2cccc(F)c2)ccc1OC ZINC000408705692 570218243 /nfs/dbraw/zinc/21/82/43/570218243.db2.gz LLXHGVDMXLYJHF-UHFFFAOYSA-N 0 0 285.318 3.815 40 30 CHEBRN Cc1ccc(N2C[C@@H](O)CS/C2=N\c2ccccc2)cc1 ZINC000016977574 570225549 /nfs/dbraw/zinc/22/55/49/570225549.db2.gz IRCWLAMWDHOEGQ-OTZFSBHDSA-N 0 0 298.411 3.597 40 30 CHEBRN CCCCCCCC[NH2+]Cc1cnc(NCCC)nc1 ZINC000103596554 570235864 /nfs/dbraw/zinc/23/58/64/570235864.db2.gz VSMXNVDPOHSKSD-UHFFFAOYSA-N 0 0 278.444 3.749 40 30 CHEBRN Oc1ccc(Br)cc1/C=N\c1ccccc1 ZINC000100457769 570258892 /nfs/dbraw/zinc/25/88/92/570258892.db2.gz UBWNXKBHOIRKNG-DHDCSXOGSA-N 0 0 276.133 3.905 40 30 CHEBRN C[C@H](NC=CC(=O)c1ccccc1)c1ccccc1 ZINC000409054546 570276071 /nfs/dbraw/zinc/27/60/71/570276071.db2.gz BOXQNMAMFZZBBL-FNDVETGQSA-N 0 0 251.329 3.734 40 30 CHEBRN CCOc1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1 ZINC000012411693 570316750 /nfs/dbraw/zinc/31/67/50/570316750.db2.gz VNVXAQAAVRKXSI-KNTRCKAVSA-N 0 0 293.322 3.844 40 30 CHEBRN C=CCOc1cccc(NC(=S)NC2CCCCC2)c1 ZINC000063790970 570334977 /nfs/dbraw/zinc/33/49/77/570334977.db2.gz ZXIICTDQSLCPRH-UHFFFAOYSA-N 0 0 290.432 3.871 40 30 CHEBRN COc1ccc(/C=N\O)cc1OCc1ccc(Cl)cc1 ZINC000011862019 570336106 /nfs/dbraw/zinc/33/61/06/570336106.db2.gz PFWYWQZYZYFHPE-MFOYZWKCSA-N 0 0 291.734 3.736 40 30 CHEBRN CC(C)COc1c(C#N)cc(C(C)(C)C)cc1[N+](=O)[O-] ZINC000225293422 570391112 /nfs/dbraw/zinc/39/11/12/570391112.db2.gz NZJDJYQDMMLAHN-UHFFFAOYSA-N 0 0 276.336 3.799 40 30 CHEBRN C=CCOc1cccc(NC(=S)NC(C)(C)CC)c1 ZINC000225645356 1119361894 /nfs/dbraw/zinc/36/18/94/1119361894.db2.gz BOPUKORXWLWIDF-UHFFFAOYSA-N 0 0 278.421 3.726 40 30 CHEBRN COc1ccc2[nH]cc([C@@H]3CCC/C(=N\O)C3)c2c1 ZINC000014000374 1120244719 /nfs/dbraw/zinc/24/47/19/1120244719.db2.gz VWFQBQURINYXBK-SIPGVVJPSA-N 0 0 258.321 3.664 40 30 CHEBRN O/N=C/c1ccc(-c2nc3cc(Cl)ccc3o2)cc1 ZINC000041127070 1121428716 /nfs/dbraw/zinc/42/87/16/1121428716.db2.gz HIHKFMFWYPGEDD-LZYBPNLTSA-N 0 0 272.691 3.956 40 30 CHEBRN Fc1cc2nc(C(F)(F)F)[nH]c2cc1OC(F)(F)F ZINC000169804835 1125282003 /nfs/dbraw/zinc/28/20/03/1125282003.db2.gz PPUXBRUQXIKEEN-UHFFFAOYSA-N 0 0 288.122 3.619 40 30 CHEBRN C[C@H](O)c1cccc(NC=CC(=O)c2ccc(F)cc2)c1 ZINC000409062074 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CHEBRN C#CCOc1ccc(CNc2ccc(Cl)cc2)cc1 ZINC000006295377 567077117 /nfs/dbraw/zinc/07/71/17/567077117.db2.gz VOUITCBXHVVLBL-UHFFFAOYSA-N 0 0 271.747 3.964 40 30 CHEBRN C=CCOc1ccc(C(=S)N2CCCC2)cc1Cl ZINC000033733391 567080885 /nfs/dbraw/zinc/08/08/85/567080885.db2.gz QKVGZUMBBRLGQG-UHFFFAOYSA-N 0 0 281.808 3.676 40 30 CHEBRN COc1cc(Br)ccc1-c1ccc(C#N)o1 ZINC000057353750 567103551 /nfs/dbraw/zinc/10/35/51/567103551.db2.gz KVPVNQRZUIFUKT-UHFFFAOYSA-N 0 0 278.105 3.589 40 30 CHEBRN N#Cc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1 ZINC000012999178 567116102 /nfs/dbraw/zinc/11/61/02/567116102.db2.gz UTADKFJRRZDHFW-UHFFFAOYSA-N 0 0 253.692 3.755 40 30 CHEBRN CC[C@H](C)n1nc(Cc2ccc(Cl)cc2)c(C#N)c1N ZINC000225833051 567148732 /nfs/dbraw/zinc/14/87/32/567148732.db2.gz DMTNBOXSLYDEPM-JTQLQIEISA-N 0 0 288.782 3.552 40 30 CHEBRN CC[C@H](C)n1nc(OCc2ccc(C)c(C)c2)c(C#N)c1N ZINC000225833849 567149266 /nfs/dbraw/zinc/14/92/66/567149266.db2.gz YQNQMMHYTWWNJH-ZDUSSCGKSA-N 0 0 298.390 3.504 40 30 CHEBRN Cc1cccc(Oc2c(N)cc(C#N)n2C(C)C)c1 ZINC000225879782 567149329 /nfs/dbraw/zinc/14/93/29/567149329.db2.gz ZQMMQJMLXJKNNK-UHFFFAOYSA-N 0 0 255.321 3.624 40 30 CHEBRN CC(C)n1c(C#N)cc(N)c1Sc1ccccc1 ZINC000225887647 567149413 /nfs/dbraw/zinc/14/94/13/567149413.db2.gz KJSNZSMHOAHDAV-UHFFFAOYSA-N 0 0 257.362 3.674 40 30 CHEBRN N#Cc1ccc2ccn(Cc3ccccc3F)c2c1 ZINC000216945180 567158298 /nfs/dbraw/zinc/15/82/98/567158298.db2.gz VPZRGKPFFOBOPZ-UHFFFAOYSA-N 0 0 250.276 3.700 40 30 CHEBRN O=c1[nH]c2ccccc2cc1/C=N/c1ccc(Cl)cc1 ZINC000003156267 567162922 /nfs/dbraw/zinc/16/29/22/567162922.db2.gz SXPCDEZMVVQVBB-VCHYOVAHSA-N 0 0 282.730 3.932 40 30 CHEBRN CCCC[C@@H](CC)COC(=O)c1ccc(C#N)cc1 ZINC000032218451 567189638 /nfs/dbraw/zinc/18/96/38/567189638.db2.gz WCSLSHWMXWFWGN-CYBMUJFWSA-N 0 0 259.349 3.931 40 30 CHEBRN Cc1ccc([C@@H]2O[C@]23CCc2ccccc2C3=O)cc1 ZINC000000163809 567820989 /nfs/dbraw/zinc/82/09/89/567820989.db2.gz BGGAPEMJYSEKNM-ROUUACIJSA-N 0 0 264.324 3.634 40 30 CHEBRN CC1C=C(C=Nc2cccc([N+](=O)[O-])c2)C(=S)O1 ZINC000000224762 567822476 /nfs/dbraw/zinc/82/24/76/567822476.db2.gz RONOANZKSXIUMM-NTUHNPAUSA-N 0 0 262.290 3.536 40 30 CHEBRN CC1=C2c3c4c(c(C)ccc4ccc3C)[C@]2(O)[C@@H](C)C1=O ZINC000001654063 567840459 /nfs/dbraw/zinc/84/04/59/567840459.db2.gz BBRNUTRKWSLVBB-HXPMCKFVSA-N 0 0 278.351 3.650 40 30 CHEBRN CC1=C2c3c4c(c(C)ccc4ccc3C)[C@]2(O)[C@H](C)C1=O ZINC000001654061 567840468 /nfs/dbraw/zinc/84/04/68/567840468.db2.gz BBRNUTRKWSLVBB-CWTRNNRKSA-N 0 0 278.351 3.650 40 30 CHEBRN CSc1ccc(/C=N/OCc2ccccc2C#N)cc1 ZINC000408587965 567853203 /nfs/dbraw/zinc/85/32/03/567853203.db2.gz ASXYUBXOQIADKY-WOJGMQOQSA-N 0 0 282.368 3.831 40 30 CHEBRN Cc1ccsc1/C=N/OCc1cccc([N+](=O)[O-])c1 ZINC000408594675 567855174 /nfs/dbraw/zinc/85/51/74/567855174.db2.gz UTRDRJQIGUEEBJ-RIYZIHGNSA-N 0 0 276.317 3.515 40 30 CHEBRN CS/C(=N\C#N)Sc1ccc(Cl)cc1C ZINC000004290433 567856490 /nfs/dbraw/zinc/85/64/90/567856490.db2.gz PZNVYVRRZWWIPA-JLHYYAGUSA-N 0 0 256.783 3.941 40 30 CHEBRN CS/C(=N/C#N)Sc1cccc(C(F)(F)F)c1 ZINC000004290417 567856532 /nfs/dbraw/zinc/85/65/32/567856532.db2.gz CMTYEWAYTUFVDX-DHDCSXOGSA-N 0 0 276.308 3.998 40 30 CHEBRN O=[N+]([O-])c1ccc([O-])c(/C=N\c2cccc3cccnc32)c1 ZINC000004530566 567857721 /nfs/dbraw/zinc/85/77/21/567857721.db2.gz HTTIIADQECIAKC-ZDLGFXPLSA-N 0 0 293.282 3.599 40 30 CHEBRN C(=NNc1ccccc1)c1nnsc1-c1ccccc1 ZINC000013407855 567866078 /nfs/dbraw/zinc/86/60/78/567866078.db2.gz IRFITCFAXJQRDV-LFIBNONCSA-N 0 0 280.356 3.651 40 30 CHEBRN COc1ccccc1CC=CN=Nc1ccccc1 ZINC000016228320 567872230 /nfs/dbraw/zinc/87/22/30/567872230.db2.gz WEURHMYDSLRIJZ-PHAINURESA-N 0 0 252.317 3.806 40 30 CHEBRN O=C1/C(=C/c2ccnc3cc(Cl)ccc23)N2CCC1CC2 ZINC000016951262 567874125 /nfs/dbraw/zinc/87/41/25/567874125.db2.gz CDTJGYWUOJDHTR-SXGWCWSVSA-N 0 0 298.773 3.524 40 30 CHEBRN C/C(=N\O)c1cc(Br)c2cccc3c2c1CC3 ZINC000016953589 567874315 /nfs/dbraw/zinc/87/43/15/567874315.db2.gz VMJKEWNBQQZZLJ-LZYBPNLTSA-N 0 0 290.160 3.899 40 30 CHEBRN C[C@@H](C[NH+](C)C)C(=O)/C=C\c1ccc(Cl)c(Cl)c1 ZINC000017142737 567874857 /nfs/dbraw/zinc/87/48/57/567874857.db2.gz BLEGJHCRFBVFAC-BXKUYDPTSA-N 0 0 286.202 3.773 40 30 CHEBRN COC1=C/C(=N/c2ccccc2)c2ccccc2C1=O ZINC000017429539 567875533 /nfs/dbraw/zinc/87/55/33/567875533.db2.gz CCVRUSYEOMULMI-SDXDJHTJSA-N 0 0 263.296 3.534 40 30 CHEBRN CCCOc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1 ZINC000017368371 567875701 /nfs/dbraw/zinc/87/57/01/567875701.db2.gz ITGWUWSMMPHOGD-UHFFFAOYSA-N 0 0 294.354 3.794 40 30 CHEBRN CC1=CC(=O)/C(=C\c2ccc3c(c2)OCO3)C(C)(C)C1 ZINC000018085358 567876551 /nfs/dbraw/zinc/87/65/51/567876551.db2.gz HVGUTGQHMXVEDL-NTUHNPAUSA-N 0 0 270.328 3.744 40 30 CHEBRN Cc1ccc(/N=C/c2ccc3c(c2)OCO3)cc1C ZINC000018117194 567876553 /nfs/dbraw/zinc/87/65/53/567876553.db2.gz VDGKCGWQXUPNSS-RQZCQDPDSA-N 0 0 253.301 3.783 40 30 CHEBRN CC(=O)/C=C\c1ccc(OC(=O)/C=C\c2ccccc2)cc1 ZINC000031769407 567885295 /nfs/dbraw/zinc/88/52/95/567885295.db2.gz QUEMLRMRLGWHAV-OOKLLDCXSA-N 0 0 292.334 3.908 40 30 CHEBRN COc1cccc(/C=C/C(=O)c2ccccc2OC)c1 ZINC000032115956 567885950 /nfs/dbraw/zinc/88/59/50/567885950.db2.gz VDCDIHFJTOWNEY-ZHACJKMWSA-N 0 0 268.312 3.600 40 30 CHEBRN COc1cccc(C(=O)/C=C/c2ccc(C)s2)c1 ZINC000057437958 567894868 /nfs/dbraw/zinc/89/48/68/567894868.db2.gz ORHDDRMOLPIGOD-CMDGGOBGSA-N 0 0 258.342 3.961 40 30 CHEBRN Cc1cc(/N=C/c2ccccc2)n(-c2ccccc2)n1 ZINC000101622890 567914912 /nfs/dbraw/zinc/91/49/12/567914912.db2.gz ZAKSKMRSBIBZFX-QGOAFFKASA-N 0 0 261.328 3.931 40 30 CHEBRN O/N=C1\c2ccccc2-c2cc(Br)ccc21 ZINC000101828872 567915073 /nfs/dbraw/zinc/91/50/73/567915073.db2.gz WSUJCWGNQQZDPY-FYWRMAATSA-N 0 0 274.117 3.656 40 30 CHEBRN Cc1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1C ZINC000104094631 567915954 /nfs/dbraw/zinc/91/59/54/567915954.db2.gz AWPBXXUWXGBWDZ-UHFFFAOYSA-N 0 0 277.323 3.522 40 30 CHEBRN O=[N+]([O-])c1ccc(/C(Cl)=N\c2ccccc2)cc1 ZINC000104340892 567916738 /nfs/dbraw/zinc/91/67/38/567916738.db2.gz IRTWGSSFYWLTCS-FYWRMAATSA-N 0 0 260.680 3.912 40 30 CHEBRN C=CCOc1cccc(NC(=O)c2ccc(OC)c(C)c2)c1 ZINC000224310517 567927988 /nfs/dbraw/zinc/92/79/88/567927988.db2.gz PJJOWKLSEDMCJL-UHFFFAOYSA-N 0 0 297.354 3.821 40 30 CHEBRN Cc1n[nH]c(C)c1/N=C/c1c(O)ccc2ccccc21 ZINC000002741471 567932041 /nfs/dbraw/zinc/93/20/41/567932041.db2.gz IBHBESFJUSOIJP-RQZCQDPDSA-N 0 0 265.316 3.636 40 30 CHEBRN Cc1cc(/C=N/c2ccc3ncccc3c2)c(C)n1C ZINC000408780126 567933038 /nfs/dbraw/zinc/93/30/38/567933038.db2.gz SUWRWTYFDLIQMY-YBFXNURJSA-N 0 0 263.344 3.941 40 30 CHEBRN COC(=O)COc1ccc(/C=N\c2ccc(C)c(C)c2)cc1 ZINC000408815982 567933071 /nfs/dbraw/zinc/93/30/71/567933071.db2.gz QNYDJQAUDYDAMC-ODLFYWEKSA-N 0 0 297.354 3.606 40 30 CHEBRN C(=N\c1ccc2c(c1)OCO2)\c1cccn1-c1ccccc1 ZINC000408848398 567933207 /nfs/dbraw/zinc/93/32/07/567933207.db2.gz YNZZBFSQNFQXOZ-UNOMPAQXSA-N 0 0 290.322 3.957 40 30 CHEBRN C=CCOc1ccc2ccccc2c1/C=C1/C(=O)ON=C1C ZINC000408934476 567933398 /nfs/dbraw/zinc/93/33/98/567933398.db2.gz BALONXQJMVFVER-RVDMUPIBSA-N 0 0 293.322 3.721 40 30 CHEBRN 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/nfs/dbraw/zinc/39/10/91/570391091.db2.gz UHGKNCCUOWZGNI-UHFFFAOYSA-N 0 0 298.180 3.898 40 30 CHEBRN