smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c2ccc(C3CCCCC3)cc2c2c1/C(=N/O)CCC2 ZINC000000028945 169508685 /nfs/dbraw/zinc/50/86/85/169508685.db2.gz KKZNGDUKMQMGAC-LVZFUZTISA-N 0 0 296.414 4.741 50 30 CJEARN N#CCc1nc(-c2ccc(Oc3ccccc3)cc2)cs1 ZINC000000029119 567902865 /nfs/dbraw/zinc/90/28/65/567902865.db2.gz JYVBYJJAPZKZKS-UHFFFAOYSA-N 0 0 292.363 4.668 50 30 CJEARN Cc1ccc(C(=O)ON=C2CCC(C(C)(C)C)CC2)cc1 ZINC000000031507 567903969 /nfs/dbraw/zinc/90/39/69/567903969.db2.gz AAAHQBQKMLSOTM-UHFFFAOYSA-N 0 0 287.403 4.744 50 30 CJEARN O=C1c2ccccc2S/C1=C/c1ccccc1Cl ZINC000000033202 169510666 /nfs/dbraw/zinc/51/06/66/169510666.db2.gz BVKHSUQXMZDHBN-NTEUORMPSA-N 0 0 272.756 4.670 50 30 CJEARN N#Cc1c(N)scc1-c1ccc(-c2ccccc2)cc1 ZINC000000034153 169511198 /nfs/dbraw/zinc/51/11/98/169511198.db2.gz PHJJRYQRHWIEFV-UHFFFAOYSA-N 0 0 276.364 4.536 50 30 CJEARN Oc1ccc2ccccc2c1/C=N/c1ccc2ncccc2c1 ZINC000000044905 567816962 /nfs/dbraw/zinc/81/69/62/567816962.db2.gz BPIQNZMKYHYJKY-LPYMAVHISA-N 0 0 298.345 4.844 50 30 CJEARN Cc1ccc(/C=N/c2ccc(OC(F)(F)F)cc2)cc1 ZINC000000046029 567817053 /nfs/dbraw/zinc/81/70/53/567817053.db2.gz NTGHTMGDHCZXMU-VXLYETTFSA-N 0 0 279.261 4.644 50 30 CJEARN Cc1ccc([N+](=O)[O-])cc1/N=C/c1ccc(C(C)C)cc1 ZINC000000046037 169516542 /nfs/dbraw/zinc/51/65/42/169516542.db2.gz JYWOFCHJIMGMNM-WOJGMQOQSA-N 0 0 282.343 4.777 50 30 CJEARN CSc1ccc(/C=N/c2ccc(C)c(C)c2)cc1 ZINC000000046307 169516564 /nfs/dbraw/zinc/51/65/64/169516564.db2.gz PNLQUKWDWBDABW-GZTJUZNOSA-N 0 0 255.386 4.776 50 30 CJEARN Cc1ccc(O)c(/N=C/c2ccc(C(C)C)cc2)c1 ZINC000000046346 567816859 /nfs/dbraw/zinc/81/68/59/567816859.db2.gz RIDPRIBTVPYBSC-WOJGMQOQSA-N 0 0 253.345 4.575 50 30 CJEARN COc1ccc(/N=C/c2cccc(Cl)c2Cl)cc1 ZINC000000047890 567817004 /nfs/dbraw/zinc/81/70/04/567817004.db2.gz ZTCHNOWABZJIHF-RQZCQDPDSA-N 0 0 280.154 4.753 50 30 CJEARN COc1ccc(/N=C/c2ccc(Cl)cc2)cc1Cl ZINC000000048334 169516783 /nfs/dbraw/zinc/51/67/83/169516783.db2.gz JSBRVNIDUOHPPX-RQZCQDPDSA-N 0 0 280.154 4.753 50 30 CJEARN COc1ccc(/N=C/c2ccc(-c3ccc(F)cc3)o2)cc1 ZINC000000050343 169517483 /nfs/dbraw/zinc/51/74/83/169517483.db2.gz BUGWQRZGRJAGNC-UDWIEESQSA-N 0 0 295.313 4.845 50 30 CJEARN CCN(CC)c1ccc(/C=N/c2ccc(C)cc2)cc1 ZINC000000050444 567905863 /nfs/dbraw/zinc/90/58/63/567905863.db2.gz WDELWPGCUMDAOS-XMHGGMMESA-N 0 0 266.388 4.592 50 30 CJEARN CCc1ccc(/C=N/c2sc(C)c(C)c2C#N)cc1 ZINC000000051899 567817210 /nfs/dbraw/zinc/81/72/10/567817210.db2.gz BHOIOEYCGSEJIE-VCHYOVAHSA-N 0 0 268.385 4.550 50 30 CJEARN Oc1ccccc1/C=N/c1ccc(Nc2ccccc2)cc1 ZINC000000059521 570341945 /nfs/dbraw/zinc/34/19/45/570341945.db2.gz HUAVUSOCXGZAQJ-XSFVSMFZSA-N 0 0 288.350 4.886 50 30 CJEARN Nc1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1Cl ZINC000000060112 169522075 /nfs/dbraw/zinc/52/20/75/169522075.db2.gz PZOAWWNRTUHOBY-CNHKJKLMSA-N 0 0 299.588 4.980 50 30 CJEARN Clc1ccccc1/C=N/c1ccc(Br)cc1 ZINC000000060202 567817289 /nfs/dbraw/zinc/81/72/89/567817289.db2.gz WVTOIXOAFYERPY-CXUHLZMHSA-N 0 0 294.579 4.853 50 30 CJEARN CCc1ccc(O)c(/N=C/c2c(O)ccc3ccccc32)c1 ZINC000000060511 567817282 /nfs/dbraw/zinc/81/72/82/567817282.db2.gz QZVUAVRTPDTPFA-UDWIEESQSA-N 0 0 291.350 4.564 50 30 CJEARN COc1c(Cl)cc(Cl)cc1/C=N/c1ccccc1 ZINC000000061059 567817483 /nfs/dbraw/zinc/81/74/83/567817483.db2.gz KOUSEXXPCQAQQY-RQZCQDPDSA-N 0 0 280.154 4.753 50 30 CJEARN O=[N+]([O-])c1ccc(/C=N/c2ccc(Cl)cc2Cl)cc1 ZINC000000061219 567817407 /nfs/dbraw/zinc/81/74/07/567817407.db2.gz GTTIDUHVGSAYRC-LZYBPNLTSA-N 0 0 295.125 4.652 50 30 CJEARN CCOc1ccc(/N=C/c2c(O)ccc3ccccc32)cc1 ZINC000000061267 567053223 /nfs/dbraw/zinc/05/32/23/567053223.db2.gz WZLSZRQKQUTFBX-DEDYPNTBSA-N 0 0 291.350 4.695 50 30 CJEARN CCOc1ccccc1/N=C/c1c(O)ccc2ccccc21 ZINC000000061303 567054307 /nfs/dbraw/zinc/05/43/07/567054307.db2.gz SIDYFSJXSZAOMQ-DEDYPNTBSA-N 0 0 291.350 4.695 50 30 CJEARN Oc1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)cc1 ZINC000000062373 567817371 /nfs/dbraw/zinc/81/73/71/567817371.db2.gz VDLJAOBPFPHSPI-XSFVSMFZSA-N 0 0 288.350 4.886 50 30 CJEARN Cc1cc(C)c(C#N)c(SCc2ccccc2Cl)n1 ZINC000000062501 169522650 /nfs/dbraw/zinc/52/26/50/169522650.db2.gz PBBYZSMOXFRDSN-UHFFFAOYSA-N 0 0 288.803 4.516 50 30 CJEARN Cc1[nH]c2ccccc2c1/C=N/c1ccc(Cl)cc1 ZINC000000062723 169522679 /nfs/dbraw/zinc/52/26/79/169522679.db2.gz OWUXTNOMZDNGIH-VCHYOVAHSA-N 0 0 268.747 4.880 50 30 CJEARN CCc1c(C)nc(SCc2ccc(C)cc2)c(C#N)c1C ZINC000000062990 567817399 /nfs/dbraw/zinc/81/73/99/567817399.db2.gz NUCMWDDZLJAXMC-UHFFFAOYSA-N 0 0 296.439 4.733 50 30 CJEARN C(=N/c1ccc2c(c1)oc1ccccc12)\c1ccncc1 ZINC000000064393 567817287 /nfs/dbraw/zinc/81/72/87/567817287.db2.gz ZGDMLPJJRGODIC-UDWIEESQSA-N 0 0 272.307 4.732 50 30 CJEARN Cc1ccc(/N=C/c2ccc(Br)s2)c(C)c1 ZINC000000065055 169523698 /nfs/dbraw/zinc/52/36/98/169523698.db2.gz AHVPFKCQHZYLOX-OVCLIPMQSA-N 0 0 294.217 4.878 50 30 CJEARN Cc1ccc(/N=C/c2ccc3ccccc3c2)c(O)c1 ZINC000000065101 567817322 /nfs/dbraw/zinc/81/73/22/567817322.db2.gz XTEYRHOQKBJEMP-XDHOZWIPSA-N 0 0 261.324 4.604 50 30 CJEARN COc1ccc(/C=N/c2cccc(C)c2)c2ccccc12 ZINC000000065163 567906689 /nfs/dbraw/zinc/90/66/89/567906689.db2.gz HHGWQEHNHCQBTI-DEDYPNTBSA-N 0 0 275.351 4.907 50 30 CJEARN COc1ccc(/N=C/c2ccc(OC)c3ccccc23)cc1 ZINC000000065172 169523647 /nfs/dbraw/zinc/52/36/47/169523647.db2.gz NFUMXZFJPYNPJM-DEDYPNTBSA-N 0 0 291.350 4.608 50 30 CJEARN COc1ccc(/C=N/c2ccccc2C)c2ccccc12 ZINC000000065194 567817326 /nfs/dbraw/zinc/81/73/26/567817326.db2.gz JOVMROXNVYZDQK-DEDYPNTBSA-N 0 0 275.351 4.907 50 30 CJEARN C(=N/c1ccc(Nc2ccccc2)cc1)\c1ccco1 ZINC000000065283 169523992 /nfs/dbraw/zinc/52/39/92/169523992.db2.gz HYDQJJZMVAKMOT-QGOAFFKASA-N 0 0 262.312 4.774 50 30 CJEARN O=[N+]([O-])c1cccc(/C=N/c2cc(Cl)cc(Cl)c2)c1 ZINC000000065310 567817310 /nfs/dbraw/zinc/81/73/10/567817310.db2.gz AIYOVXNKXWPESZ-LZYBPNLTSA-N 0 0 295.125 4.652 50 30 CJEARN CN(C)c1ccc(/C=N/c2cc(Cl)cc(Cl)c2)cc1 ZINC000000065318 567817313 /nfs/dbraw/zinc/81/73/13/567817313.db2.gz VBTJHYPTNGCTQT-VCHYOVAHSA-N 0 0 293.197 4.810 50 30 CJEARN COc1ccc2ccccc2c1/C=N/c1ccc(C)cc1 ZINC000000065412 567817479 /nfs/dbraw/zinc/81/74/79/567817479.db2.gz DZHMABUMDXCDJJ-DEDYPNTBSA-N 0 0 275.351 4.907 50 30 CJEARN COc1ccc2ccccc2c1/C=N/c1ccc(C)cc1O ZINC000000065452 567817466 /nfs/dbraw/zinc/81/74/66/567817466.db2.gz WFAJMHYPBDLCCN-UDWIEESQSA-N 0 0 291.350 4.613 50 30 CJEARN CC(=O)Nc1ccc(/N=C/c2ccc3ccccc3c2)cc1 ZINC000000065550 570382286 /nfs/dbraw/zinc/38/22/86/570382286.db2.gz WEGWCMMMXRITPB-DEDYPNTBSA-N 0 0 288.350 4.549 50 30 CJEARN COc1ccc(/N=C/c2ccc3ccccc3c2)cc1 ZINC000000065681 567817373 /nfs/dbraw/zinc/81/73/73/567817373.db2.gz ZCTBQLMUVMWHPR-CPNJWEJPSA-N 0 0 261.324 4.599 50 30 CJEARN N#Cc1cccc(/N=C/c2cccc(Cl)c2Cl)c1 ZINC000000065752 567817368 /nfs/dbraw/zinc/81/73/68/567817368.db2.gz ZKZPOFZYUIDTRP-GIJQJNRQSA-N 0 0 275.138 4.616 50 30 CJEARN CCOc1ccc(/C=N/c2cccc(Cl)c2C)cc1 ZINC000000065778 169524207 /nfs/dbraw/zinc/52/42/07/169524207.db2.gz HGEVOZLTELLNCE-WOJGMQOQSA-N 0 0 273.763 4.798 50 30 CJEARN Cc1[nH]c2ccccc2c1/C=N/c1cc(C)cc(C)c1 ZINC000000065809 169524126 /nfs/dbraw/zinc/52/41/26/169524126.db2.gz IFWQGEGZBMRCSZ-YBFXNURJSA-N 0 0 262.356 4.844 50 30 CJEARN CCOc1ccccc1/C=N/c1cccc(Cl)c1C ZINC000000065828 169524054 /nfs/dbraw/zinc/52/40/54/169524054.db2.gz OKMBYVKXXOVJIN-WOJGMQOQSA-N 0 0 273.763 4.798 50 30 CJEARN CCN(CC)c1ccc(/C=N/c2cc(C)cc(C)c2)cc1 ZINC000000065848 567817579 /nfs/dbraw/zinc/81/75/79/567817579.db2.gz PJFMTCYVXKWWRS-XSFVSMFZSA-N 0 0 280.415 4.900 50 30 CJEARN Cc1cc(C)c(/C=N/c2cccc([N+](=O)[O-])c2C)c(C)c1 ZINC000000065937 567817500 /nfs/dbraw/zinc/81/75/00/567817500.db2.gz FAXPWCPIHBTIAY-VCHYOVAHSA-N 0 0 282.343 4.579 50 30 CJEARN Cc1c(/N=C/c2ccc3ccccc3c2)cccc1[N+](=O)[O-] ZINC000000066065 169523924 /nfs/dbraw/zinc/52/39/24/169523924.db2.gz LAXLOFPUAUDNSS-XDHOZWIPSA-N 0 0 290.322 4.807 50 30 CJEARN COc1cccc(/N=C/c2cccc(Cl)c2Cl)c1 ZINC000000066100 567817669 /nfs/dbraw/zinc/81/76/69/567817669.db2.gz AYVRFLOKMCSKEE-RQZCQDPDSA-N 0 0 280.154 4.753 50 30 CJEARN Cc1ccc(C)c(/N=C/c2cc([N+](=O)[O-])ccc2Cl)c1 ZINC000000066169 567817569 /nfs/dbraw/zinc/81/75/69/567817569.db2.gz YFHCNFBFEPPFGQ-RQZCQDPDSA-N 0 0 288.734 4.616 50 30 CJEARN CCSc1nc(C2CC2)cc(-c2cccs2)c1C#N ZINC000000067477 169524383 /nfs/dbraw/zinc/52/43/83/169524383.db2.gz OMHFUXPHDVYTJO-UHFFFAOYSA-N 0 0 286.425 4.671 50 30 CJEARN O=C1/C(=C\c2ccc(F)cc2)CC/C1=C/c1ccc(F)cc1 ZINC000000067763 169524988 /nfs/dbraw/zinc/52/49/88/169524988.db2.gz CKZMWJORQGFJMR-NFLUSIDLSA-N 0 0 296.316 4.795 50 30 CJEARN Fc1cccc(/N=C/c2ccc(Cl)c(Cl)c2)c1 ZINC000000068157 567817692 /nfs/dbraw/zinc/81/76/92/567817692.db2.gz WRNIZQVFUGTNHK-CAOOACKPSA-N 0 0 268.118 4.883 50 30 CJEARN Cc1ccc(C(=O)/C=C/Oc2ccc(Cl)c(C)c2)cc1 ZINC000000068459 567817525 /nfs/dbraw/zinc/81/75/25/567817525.db2.gz BLZATCSHUKWWBK-MDZDMXLPSA-N 0 0 286.758 4.732 50 30 CJEARN O=C1C=C(Nc2ccc(Cl)cc2)C[C@H](c2ccccc2)C1 ZINC000000074578 567903993 /nfs/dbraw/zinc/90/39/93/567903993.db2.gz JPNCISKYZIWZEF-AWEZNQCLSA-N 0 0 297.785 4.783 50 30 CJEARN O=C1C=C(Nc2ccc(Cl)cc2)C[C@@H](c2ccccc2)C1 ZINC000000074582 567907632 /nfs/dbraw/zinc/90/76/32/567907632.db2.gz JPNCISKYZIWZEF-CQSZACIVSA-N 0 0 297.785 4.783 50 30 CJEARN C=C1N(c2ccc(Cl)cc2)C(=O)OC12CCCCC2 ZINC000000076512 526909080 /nfs/dbraw/zinc/90/90/80/526909080.db2.gz LXQVJQGTKOSBMK-UHFFFAOYSA-N 0 0 277.751 4.513 50 30 CJEARN O=C1C=C(Nc2cccc(Cl)c2)C[C@H](c2ccccc2)C1 ZINC000000077029 567907575 /nfs/dbraw/zinc/90/75/75/567907575.db2.gz JAZZRKZHLVYQKK-AWEZNQCLSA-N 0 0 297.785 4.783 50 30 CJEARN O=C1C=C(Nc2cccc(Cl)c2)C[C@@H](c2ccccc2)C1 ZINC000000077034 567907598 /nfs/dbraw/zinc/90/75/98/567907598.db2.gz JAZZRKZHLVYQKK-CQSZACIVSA-N 0 0 297.785 4.783 50 30 CJEARN C=C1OC(=O)O[C@@]1(C)CCC1=C(C)CCCC1(C)C ZINC000000081462 566897050 /nfs/dbraw/zinc/89/70/50/566897050.db2.gz POAYAXYAHFPDJA-INIZCTEOSA-N 0 0 264.365 4.732 50 30 CJEARN C=C1OC(=O)O[C@]1(C)CCC1=C(C)CCCC1(C)C ZINC000000081465 566896607 /nfs/dbraw/zinc/89/66/07/566896607.db2.gz POAYAXYAHFPDJA-MRXNPFEDSA-N 0 0 264.365 4.732 50 30 CJEARN COc1ccc2c(c1)C(=O)/C(=C/c1ccc(Cl)cc1)CC2 ZINC000000084778 567817802 /nfs/dbraw/zinc/81/78/02/567817802.db2.gz CBPVONLZFZEJRD-GXDHUFHOSA-N 0 0 298.769 4.561 50 30 CJEARN O=C1c2ccccc2SC/C1=C\c1c[nH]c2ccccc12 ZINC000000084843 169530727 /nfs/dbraw/zinc/53/07/27/169530727.db2.gz BSDIOKJAHMNJRE-UKTHLTGXSA-N 0 0 291.375 4.540 50 30 CJEARN Cc1cc(Oc2cc(C#N)c3ccccc3n2)ccc1Cl ZINC000000085055 570254486 /nfs/dbraw/zinc/25/44/86/570254486.db2.gz DKPARQHVEOAAQC-UHFFFAOYSA-N 0 0 294.741 4.861 50 30 CJEARN CC(=O)/C=C/c1oc2ccccc2c1-c1ccc(C)o1 ZINC000000089026 567818095 /nfs/dbraw/zinc/81/80/95/567818095.db2.gz JIIZDBWDGXMFMZ-VQHVLOKHSA-N 0 0 266.296 4.603 50 30 CJEARN Cc1ccc(/C=C2\CC(C)C/C(=C/c3ccc(C)o3)C2=O)o1 ZINC000000089216 567908806 /nfs/dbraw/zinc/90/88/06/567908806.db2.gz AVRFUDRRRAJRSX-MBKDJOQRSA-N 0 0 296.366 4.955 50 30 CJEARN C=CCN(C1=NC(C)(C)C(=C)S1)c1ccc(C)cc1C ZINC000000090493 566897742 /nfs/dbraw/zinc/89/77/42/566897742.db2.gz HWTRVBUZHYXFGP-UHFFFAOYSA-N 0 0 286.444 4.691 50 30 CJEARN O=C1/C(=C\c2cccs2)SC/C1=C\c1cccs1 ZINC000000091346 169533140 /nfs/dbraw/zinc/53/31/40/169533140.db2.gz VJPAJBJHTBITGS-OOHIBURESA-N 0 0 290.434 4.550 50 30 CJEARN N#CCc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 ZINC000000092400 567818103 /nfs/dbraw/zinc/81/81/03/567818103.db2.gz NWVCDYRSZJPDJE-UHFFFAOYSA-N 0 0 292.165 4.638 50 30 CJEARN Cc1nc(SCc2ccccc2)c(C#N)c(C)c1Cl ZINC000000092441 567909050 /nfs/dbraw/zinc/90/90/50/567909050.db2.gz CPWQEEPJRQFRAY-UHFFFAOYSA-N 0 0 288.803 4.516 50 30 CJEARN N#CCc1ccc(OCc2cc(Cl)cc(Cl)c2)cc1 ZINC000000093001 567818120 /nfs/dbraw/zinc/81/81/20/567818120.db2.gz MGJFJLKGEHOVIU-UHFFFAOYSA-N 0 0 292.165 4.638 50 30 CJEARN COc1ccc(/C=N/c2ccc(C)cc2O)c2ccccc12 ZINC000000095388 567817938 /nfs/dbraw/zinc/81/79/38/567817938.db2.gz PTFGLRLCOFNQLW-UDWIEESQSA-N 0 0 291.350 4.613 50 30 CJEARN Cc1ccc(/N=C/c2ccc(Cl)cc2Cl)c(O)c1 ZINC000000095421 567818039 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ZINC000001228484 567836517 /nfs/dbraw/zinc/83/65/17/567836517.db2.gz BWKDFNGTFOYDJJ-IBGZPJMESA-N 0 0 292.378 4.615 50 30 CJEARN Cc1cccc(NC2=Nc3cccc4cccc2c34)c1 ZINC000001298925 326794112 /nfs/dbraw/zinc/79/41/12/326794112.db2.gz JCQJHCYONZQYCK-UHFFFAOYSA-N 0 0 258.324 4.652 50 30 CJEARN Clc1ccc(NC2=Nc3cccc4cccc2c34)cc1 ZINC000001301039 566859053 /nfs/dbraw/zinc/85/90/53/566859053.db2.gz WROJTNVPYDKKMN-UHFFFAOYSA-N 0 0 278.742 4.997 50 30 CJEARN CCOc1ccc(NC2=Nc3cccc4cccc2c34)cc1 ZINC000001301125 326794357 /nfs/dbraw/zinc/79/43/57/326794357.db2.gz PXGVAAPLQHOEBJ-UHFFFAOYSA-N 0 0 288.350 4.742 50 30 CJEARN Cc1cc(C)n2cc(-c3ccc4ccccc4c3)c(C#N)c2n1 ZINC000001382820 566865557 /nfs/dbraw/zinc/86/55/57/566865557.db2.gz LWVJWBZAOLFKJW-UHFFFAOYSA-N 0 0 297.361 4.643 50 30 CJEARN CC(C)(C)C1CCC(=NOC(=O)c2ccc(F)cc2)CC1 ZINC000001386239 169698034 /nfs/dbraw/zinc/69/80/34/169698034.db2.gz RRHVKRNPDCPLDF-UHFFFAOYSA-N 0 0 291.366 4.575 50 30 CJEARN CC(=O)/C=C/c1ccccc1Oc1cccc(Cl)c1 ZINC000001389776 567837023 /nfs/dbraw/zinc/83/70/23/567837023.db2.gz JNJPEZSLGWTZRW-MDZDMXLPSA-N 0 0 272.731 4.735 50 30 CJEARN Clc1ccc(CO/N=C2\CCCc3ccccc32)cc1 ZINC000001396240 169700648 /nfs/dbraw/zinc/70/06/48/169700648.db2.gz RDMQGHDABUOWOL-HTXNQAPBSA-N 0 0 285.774 4.597 50 30 CJEARN C=CCn1c2cc(C)c(C)cc2nc1-c1cccnc1Cl ZINC000001397538 566868159 /nfs/dbraw/zinc/86/81/59/566868159.db2.gz ASPPVDBLEAXCNW-UHFFFAOYSA-N 0 0 297.789 4.555 50 30 CJEARN Cc1ccc([C@H](C#N)CC(=O)c2ccc(Cl)cc2)cc1 ZINC000001397571 567837140 /nfs/dbraw/zinc/83/71/40/567837140.db2.gz JXJFZDHYJLLHFM-HNNXBMFYSA-N 0 0 283.758 4.529 50 30 CJEARN Cc1ccc([C@@H](C#N)CC(=O)c2ccc(Cl)cc2)cc1 ZINC000001397572 567837386 /nfs/dbraw/zinc/83/73/86/567837386.db2.gz JXJFZDHYJLLHFM-OAHLLOKOSA-N 0 0 283.758 4.529 50 30 CJEARN Cc1cccc(C(=O)C[C@@H](C#N)c2ccc(Cl)cc2)c1 ZINC000001397633 567837251 /nfs/dbraw/zinc/83/72/51/567837251.db2.gz GDGAJBJSALLTHE-HNNXBMFYSA-N 0 0 283.758 4.529 50 30 CJEARN Cc1cccc(C(=O)C[C@H](C#N)c2ccc(Cl)cc2)c1 ZINC000001397634 169701076 /nfs/dbraw/zinc/70/10/76/169701076.db2.gz GDGAJBJSALLTHE-OAHLLOKOSA-N 0 0 283.758 4.529 50 30 CJEARN N#C[C@H](Sc1ccccn1)c1ccc(Cl)cc1Cl ZINC000001401868 566872606 /nfs/dbraw/zinc/87/26/06/566872606.db2.gz IMOARBXBRGEBHD-LBPRGKRZSA-N 0 0 295.194 4.745 50 30 CJEARN N#C[C@@H](Sc1ccccn1)c1ccc(Cl)cc1Cl ZINC000001401869 566872127 /nfs/dbraw/zinc/87/21/27/566872127.db2.gz IMOARBXBRGEBHD-GFCCVEGCSA-N 0 0 295.194 4.745 50 30 CJEARN N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1C1CC1 ZINC000001402615 566874329 /nfs/dbraw/zinc/87/43/29/566874329.db2.gz NWTQICMCBORLLN-UHFFFAOYSA-N 0 0 288.272 4.516 50 30 CJEARN CSc1c(C#N)sc(=S)n1-c1ccc(Cl)cc1 ZINC000001403347 566871495 /nfs/dbraw/zinc/87/14/95/566871495.db2.gz BTEJSZHZRPBNHU-UHFFFAOYSA-N 0 0 298.845 4.515 50 30 CJEARN CSc1c(C#N)sc(=S)n1-c1cccc(Cl)c1 ZINC000001403348 566871901 /nfs/dbraw/zinc/87/19/01/566871901.db2.gz VVKVZLQTDQYGQO-UHFFFAOYSA-N 0 0 298.845 4.515 50 30 CJEARN N#Cc1c(-c2ccc(F)cc2)ccnc1Oc1ccccc1 ZINC000001403523 566872554 /nfs/dbraw/zinc/87/25/54/566872554.db2.gz BKCDYYRWNURTOX-UHFFFAOYSA-N 0 0 290.297 4.552 50 30 CJEARN N#Cc1c2ccc(OCc3ccccc3)cc2n2ccccc12 ZINC000001403757 566872786 /nfs/dbraw/zinc/87/27/86/566872786.db2.gz ZQHDCTCZNNNGCZ-UHFFFAOYSA-N 0 0 298.345 4.543 50 30 CJEARN N#C[C@H](Sc1ccccc1)c1ccc(Cl)cc1 ZINC000001404200 567837109 /nfs/dbraw/zinc/83/71/09/567837109.db2.gz AVILENBFZIRPRZ-AWEZNQCLSA-N 0 0 259.761 4.697 50 30 CJEARN N#C[C@@H](Sc1ccccc1)c1ccc(Cl)cc1 ZINC000001404201 567837249 /nfs/dbraw/zinc/83/72/49/567837249.db2.gz AVILENBFZIRPRZ-CQSZACIVSA-N 0 0 259.761 4.697 50 30 CJEARN N#Cc1cc(C(F)(F)F)ccc1Sc1ccc(F)cc1 ZINC000001404355 169703181 /nfs/dbraw/zinc/70/31/81/169703181.db2.gz WMWNEVDGABJOMF-UHFFFAOYSA-N 0 0 297.276 4.867 50 30 CJEARN N#Cc1cc(C(F)(F)F)ccc1Oc1ccc(F)cc1F ZINC000001404377 566874384 /nfs/dbraw/zinc/87/43/84/566874384.db2.gz AKDJDSHMFMGGHC-UHFFFAOYSA-N 0 0 299.198 4.648 50 30 CJEARN Cc1cccc(Oc2ccc(C(F)(F)F)cc2C#N)c1C ZINC000001404382 566874742 /nfs/dbraw/zinc/87/47/42/566874742.db2.gz YJDYYKIZFXTUPP-UHFFFAOYSA-N 0 0 291.272 4.986 50 30 CJEARN Cc1cc(C)cc(Oc2ccc(C(F)(F)F)cc2C#N)c1 ZINC000001404383 169703197 /nfs/dbraw/zinc/70/31/97/169703197.db2.gz ONIWXOCOHSBSFH-UHFFFAOYSA-N 0 0 291.272 4.986 50 30 CJEARN N#Cc1cc(C(F)(F)F)ccc1Sc1ccccc1 ZINC000001404384 566872564 /nfs/dbraw/zinc/87/25/64/566872564.db2.gz GLHKBIKSXBHAAO-UHFFFAOYSA-N 0 0 279.286 4.728 50 30 CJEARN Cc1ccc(Oc2ccc(C(F)(F)F)cc2C#N)cc1 ZINC000001404422 169703173 /nfs/dbraw/zinc/70/31/73/169703173.db2.gz FDYSEHARNKOTDB-UHFFFAOYSA-N 0 0 277.245 4.678 50 30 CJEARN Cc1ccccc1COc1c(C#N)sc2ccccc21 ZINC000001404654 169703253 /nfs/dbraw/zinc/70/32/53/169703253.db2.gz RMDWPHLQFSUMGZ-UHFFFAOYSA-N 0 0 279.364 4.660 50 30 CJEARN CC(C)(C)c1ccc(Oc2ccc(C#N)cc2)cc1 ZINC000001405384 169703333 /nfs/dbraw/zinc/70/33/33/169703333.db2.gz BKBRKCMNFNKTLN-UHFFFAOYSA-N 0 0 251.329 4.648 50 30 CJEARN ClC1C(=CN=Nc2ccccc2)CCc2ccccc21 ZINC000001405569 169703341 /nfs/dbraw/zinc/70/33/41/169703341.db2.gz PAEZKFMNEUUWGY-XDHOZWIPSA-N 0 0 282.774 4.681 50 30 CJEARN N#Cc1ccc(Oc2ccc(Cl)cc2Cl)cc1 ZINC000001406031 566871371 /nfs/dbraw/zinc/87/13/71/566871371.db2.gz ZZAIAUSRLITERQ-UHFFFAOYSA-N 0 0 264.111 4.657 50 30 CJEARN C#Cc1cccc(NC(=O)c2ccc(-c3ccccc3)cc2)c1 ZINC000001437034 566899639 /nfs/dbraw/zinc/89/96/39/566899639.db2.gz BVVCUAZKNGDZLW-UHFFFAOYSA-N 0 0 297.357 4.587 50 30 CJEARN Cc1ccc(C2=CC(=O)C[C@@H](c3ccccc3)C2)cc1 ZINC000001469181 570339166 /nfs/dbraw/zinc/33/91/66/570339166.db2.gz VQPFWPUXKMUYBU-KRWDZBQOSA-N 0 0 262.352 4.525 50 30 CJEARN Cc1ccc(C2=CC(=O)C[C@H](c3ccccc3)C2)cc1 ZINC000001469182 570339153 /nfs/dbraw/zinc/33/91/53/570339153.db2.gz VQPFWPUXKMUYBU-QGZVFWFLSA-N 0 0 262.352 4.525 50 30 CJEARN O=C1C=C(c2ccc(Cl)cc2)C[C@H](c2ccccc2)C1 ZINC000001469183 570339144 /nfs/dbraw/zinc/33/91/44/570339144.db2.gz HRIFKFVIOSLHQP-HNNXBMFYSA-N 0 0 282.770 4.870 50 30 CJEARN O=C1C=C(c2ccc(Cl)cc2)C[C@@H](c2ccccc2)C1 ZINC000001469184 570339163 /nfs/dbraw/zinc/33/91/63/570339163.db2.gz HRIFKFVIOSLHQP-OAHLLOKOSA-N 0 0 282.770 4.870 50 30 CJEARN Cc1ccc(Nc2oc(-c3ccc(C)cc3)nc2C#N)cc1 ZINC000001509837 169710700 /nfs/dbraw/zinc/71/07/00/169710700.db2.gz FBKBKRURAQZUQK-UHFFFAOYSA-N 0 0 289.338 4.574 50 30 CJEARN CCCCCCCCCCOC(=O)c1ccc(O)cc1 ZINC000001568933 528126453 /nfs/dbraw/zinc/12/64/53/528126453.db2.gz GMMXJVUYXPXLPY-UHFFFAOYSA-N 0 0 278.392 4.690 50 30 CJEARN O=C(/C=C/C=C/c1ccccc1)c1ccc(Cl)cc1 ZINC000001606269 570348482 /nfs/dbraw/zinc/34/84/82/570348482.db2.gz NJZYARIVQCEJQT-KBXRYBNXSA-N 0 0 268.743 4.792 50 30 CJEARN Cc1ccc(/C=C/C(=O)/C=C/c2ccc(C)cc2)cc1 ZINC000001632433 567839701 /nfs/dbraw/zinc/83/97/01/567839701.db2.gz GPAAWNJDOIZWQD-PHEQNACWSA-N 0 0 262.352 4.599 50 30 CJEARN CCCCCCCC(=O)Nc1c(C)cc(C)cc1C ZINC000001640160 567840046 /nfs/dbraw/zinc/84/00/46/567840046.db2.gz XQSWOYCWQIRTLG-UHFFFAOYSA-N 0 0 261.409 4.911 50 30 CJEARN C(#CC(c1ccccc1)c1ccccc1)c1ccccc1 ZINC000001646245 566899607 /nfs/dbraw/zinc/89/96/07/566899607.db2.gz IQLRZAPROBSSMX-UHFFFAOYSA-N 0 0 268.359 4.870 50 30 CJEARN N#CCCC1(CCC#N)c2ccccc2-c2ccccc21 ZINC000001661225 567840239 /nfs/dbraw/zinc/84/02/39/567840239.db2.gz COWHDUMHYFLLER-UHFFFAOYSA-N 0 0 272.351 4.561 50 30 CJEARN N#CCCN1c2ccccc2Sc2ccc(Cl)cc21 ZINC000001673995 134637002 /nfs/dbraw/zinc/63/70/02/134637002.db2.gz BUHZIQWDEWOJBM-UHFFFAOYSA-N 0 0 286.787 4.856 50 30 CJEARN CC1=C(c2ccccc2)C(c2ccccc2)=C(C)C1=O ZINC000001674474 567840891 /nfs/dbraw/zinc/84/08/91/567840891.db2.gz SOXYIWTUKPMWCG-UHFFFAOYSA-N 0 0 260.336 4.517 50 30 CJEARN C=C[C@@](C)(CCC=C(C)C)OC(=O)/C=C/c1ccccc1 ZINC000001677832 574411424 /nfs/dbraw/zinc/41/14/24/574411424.db2.gz DPFUEXLIKDHJNB-KQDNUWKFSA-N 0 0 284.399 4.934 50 30 endogenous,in-man CJEARN C=C[C@](C)(CCC=C(C)C)OC(=O)c1ccccc1 ZINC000001697340 574411435 /nfs/dbraw/zinc/41/14/35/574411435.db2.gz BTJXBZZBBNNTOV-QGZVFWFLSA-N 0 0 258.361 4.535 50 30 endogenous,in-man CJEARN Cc1ccc(CC#N)c(-c2c(C)c(C)ccc2CC#N)c1C ZINC000001721978 570383743 /nfs/dbraw/zinc/38/37/43/570383743.db2.gz BHQZTRRLMVTRNQ-UHFFFAOYSA-N 0 0 288.394 4.719 50 30 CJEARN CCCCCCCCCOc1ccc(C=O)cc1OC ZINC000001729200 567842875 /nfs/dbraw/zinc/84/28/75/567842875.db2.gz VNBSIJYYDZHAFL-UHFFFAOYSA-N 0 0 278.392 4.637 50 30 CJEARN CCCCCCCCC(=O)N1[C@H](C)CCC[C@@H]1C ZINC000001732503 566953032 /nfs/dbraw/zinc/95/30/32/566953032.db2.gz GNIRRVGESQZCMQ-GASCZTMLSA-N 0 0 253.430 4.527 50 30 CJEARN CCCCCCCCC(=O)N1[C@@H](C)CCC[C@@H]1C ZINC000001732504 519973941 /nfs/dbraw/zinc/97/39/41/519973941.db2.gz GNIRRVGESQZCMQ-GJZGRUSLSA-N 0 0 253.430 4.527 50 30 CJEARN c1ccc(N=C2c3ccccc3-c3ccccc32)cc1 ZINC000001733740 169752502 /nfs/dbraw/zinc/75/25/02/169752502.db2.gz MNOGPVWPYUOUEJ-UHFFFAOYSA-N 0 0 255.320 4.836 50 30 CJEARN O=C1c2cccc3cccc(c23)/C1=C\c1ccccc1 ZINC000001756988 570379011 /nfs/dbraw/zinc/37/90/11/570379011.db2.gz XBJNICKWRVOQIS-SFQUDFHCSA-N 0 0 256.304 4.577 50 30 CJEARN CCCCCCCCOc1ccc(C=O)cc1OCC ZINC000001792798 567843435 /nfs/dbraw/zinc/84/34/35/567843435.db2.gz VJQSNOXSPCCCQV-UHFFFAOYSA-N 0 0 278.392 4.637 50 30 CJEARN CCCCCCC[C@@H](C)Oc1ccc(C=O)cc1OC ZINC000001792799 169757668 /nfs/dbraw/zinc/75/76/68/169757668.db2.gz JLFJSMPCMXOZNS-CQSZACIVSA-N 0 0 278.392 4.636 50 30 CJEARN CCCCCCC[C@H](C)Oc1ccc(C=O)cc1OC ZINC000001792801 169757637 /nfs/dbraw/zinc/75/76/37/169757637.db2.gz JLFJSMPCMXOZNS-AWEZNQCLSA-N 0 0 278.392 4.636 50 30 CJEARN CCCCSc1nc(C)cc(-c2ccccc2)c1C#N ZINC000001806453 169757999 /nfs/dbraw/zinc/75/79/99/169757999.db2.gz MDVFAHFYQYPLLC-UHFFFAOYSA-N 0 0 282.412 4.821 50 30 CJEARN C=CCNc1nc(-c2ccc(Cl)cc2)nc2ccccc21 ZINC000001807490 566902252 /nfs/dbraw/zinc/90/22/52/566902252.db2.gz HEVCVQMYHVGKGB-UHFFFAOYSA-N 0 0 295.773 4.548 50 30 CJEARN C=CCNc1nc(C2(c3ccccc3)CCCC2)cs1 ZINC000001815375 567887764 /nfs/dbraw/zinc/88/77/64/567887764.db2.gz POYLFPONMDNAIK-UHFFFAOYSA-N 0 0 284.428 4.601 50 30 CJEARN C=CCNc1ncc(C2(c3ccccc3)CCCC2)s1 ZINC000001843677 570355527 /nfs/dbraw/zinc/35/55/27/570355527.db2.gz NJPDJLSOTSLRPD-UHFFFAOYSA-N 0 0 284.428 4.601 50 30 CJEARN CCCCCc1ccc(Oc2ccc(C#N)c(C#N)c2)cc1 ZINC000001846166 570355343 /nfs/dbraw/zinc/35/53/43/570355343.db2.gz FKPLKGZEDPCORJ-UHFFFAOYSA-N 0 0 290.366 4.955 50 30 CJEARN CCCCCCCCCCCCN1CCCC1=O ZINC000001849929 528123669 /nfs/dbraw/zinc/12/36/69/528123669.db2.gz NJPQAIBZIHNJDO-UHFFFAOYSA-N 0 0 253.430 4.530 50 30 CJEARN CCCCCCCCCc1ccc(OC[C@H]2CO2)cc1 ZINC000001850822 528128245 /nfs/dbraw/zinc/12/82/45/528128245.db2.gz AVKQYWUBGXNBCW-SFHVURJKSA-N 0 0 276.420 4.757 50 30 CJEARN CCCCCCCCCc1ccc(OC[C@@H]2CO2)cc1 ZINC000001850825 567843752 /nfs/dbraw/zinc/84/37/52/567843752.db2.gz AVKQYWUBGXNBCW-GOSISDBHSA-N 0 0 276.420 4.757 50 30 CJEARN C=CCNc1nc(-c2cccc(Cl)c2)nc2ccccc21 ZINC000001910686 566903524 /nfs/dbraw/zinc/90/35/24/566903524.db2.gz ZYYGAXJMEWQQHW-UHFFFAOYSA-N 0 0 295.773 4.548 50 30 CJEARN C=CCSc1ncnc2sc(-c3ccccc3)cc21 ZINC000001911854 169762987 /nfs/dbraw/zinc/76/29/87/169762987.db2.gz 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291.460 4.993 50 30 CJEARN CCCCCCCCCCCc1nccn1CCC#N ZINC000002508143 528125484 /nfs/dbraw/zinc/12/54/84/528125484.db2.gz SZUPZARBRLCVCB-UHFFFAOYSA-N 0 0 275.440 4.870 50 30 CJEARN CCCCCCCCCNC(=O)c1ccccc1Cl ZINC000002513496 528128154 /nfs/dbraw/zinc/12/81/54/528128154.db2.gz PPBBYFNZRPMKMU-UHFFFAOYSA-N 0 0 281.827 4.820 50 30 CJEARN FC(F)(F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000002516001 567846782 /nfs/dbraw/zinc/84/67/82/567846782.db2.gz ZMAUHKSOLPYPDB-UHFFFAOYSA-N 0 0 282.105 4.743 50 30 CJEARN CCCCCOc1ccc(/C=N/c2ccc(C#N)cc2)cc1 ZINC000002522868 570215226 /nfs/dbraw/zinc/21/52/26/570215226.db2.gz IUWUDHSOMQRZCV-RCCKNPSSSA-N 0 0 292.382 4.878 50 30 CJEARN ClC(C=Nc1ccccc1)=CNc1ccccc1 ZINC000002524483 567944422 /nfs/dbraw/zinc/94/44/22/567944422.db2.gz RUZFGJKXFPPZJN-APKIYPECSA-N 0 0 256.736 4.581 50 30 CJEARN CC(C)(C)c1cc(CC(C)(C)C=O)cc(C(C)(C)C)c1O ZINC000002526561 169802334 /nfs/dbraw/zinc/80/23/34/169802334.db2.gz XGWATTXMMMANFJ-UHFFFAOYSA-N 0 0 290.447 4.755 50 30 in-vitro CJEARN N#Cc1c(F)cccc1Oc1cccc(C(F)(F)F)c1 ZINC000002543382 169806327 /nfs/dbraw/zinc/80/63/27/169806327.db2.gz JXYSVZZCJKZEOQ-UHFFFAOYSA-N 0 0 281.208 4.508 50 30 CJEARN C(=N/C1c2ccccc2-c2ccccc21)\c1cccs1 ZINC000002546490 169806830 /nfs/dbraw/zinc/80/68/30/169806830.db2.gz PRXXRENIHHYDGX-XDHOZWIPSA-N 0 0 275.376 4.937 50 30 CJEARN Oc1ccccc1/C=N/C1c2ccccc2-c2ccccc21 ZINC000002546494 169806630 /nfs/dbraw/zinc/80/66/30/169806630.db2.gz KOQVADMPNVOTRF-FYJGNVAPSA-N 0 0 285.346 4.581 50 30 CJEARN CCCCCC1CCC(c2ccc(/C(N)=N/O)cc2)CC1 ZINC000002547353 567848129 /nfs/dbraw/zinc/84/81/29/567848129.db2.gz HLMDCTPCNMGHAG-UHFFFAOYSA-N 0 0 288.435 4.635 50 30 CJEARN Cc1cccc(/C=C/C(=O)/C=C/c2cccc(C)c2)c1 ZINC000002549243 567848163 /nfs/dbraw/zinc/84/81/63/567848163.db2.gz KLSUMXUEVAJVLW-WGDLNXRISA-N 0 0 262.352 4.599 50 30 CJEARN CCCCCCCOc1ccc(Br)cc1 ZINC000002555764 567847992 /nfs/dbraw/zinc/84/79/92/567847992.db2.gz DSCVEUSJTAFLBF-UHFFFAOYSA-N 0 0 271.198 4.798 50 30 CJEARN CCCCCc1ccc(C#Cc2ccc(OC)cc2)cc1 ZINC000002556312 567926101 /nfs/dbraw/zinc/92/61/01/567926101.db2.gz ULPSMBQBIIZGAI-UHFFFAOYSA-N 0 0 278.395 4.828 50 30 CJEARN N#C[C@H](c1ccccc1)c1ccccc1C(=O)c1ccccc1 ZINC000002559834 567848235 /nfs/dbraw/zinc/84/82/35/567848235.db2.gz BBWCPPJXHVYXFX-HXUWFJFHSA-N 0 0 297.357 4.573 50 30 CJEARN N#C[C@H](c1ccccc1)c1ccc(C(=O)c2ccccc2)cc1 ZINC000002559835 169809129 /nfs/dbraw/zinc/80/91/29/169809129.db2.gz WSNUGYQSOWOVKG-HXUWFJFHSA-N 0 0 297.357 4.573 50 30 CJEARN CCCCCCCCn1cnc2c1cc(C)c(C)c2N ZINC000002559842 567929326 /nfs/dbraw/zinc/92/93/26/567929326.db2.gz WRFSDGVWYLMDCA-UHFFFAOYSA-N 0 0 273.424 4.596 50 30 CJEARN CC(C)(C)c1cc(CCCC#N)cc(C(C)(C)C)c1O ZINC000002566527 567848145 /nfs/dbraw/zinc/84/81/45/567848145.db2.gz YKWMCNVJJKXPBL-UHFFFAOYSA-N 0 0 273.420 4.833 50 30 CJEARN C=C(C)C(=O)OCc1c2ccccc2cc2ccccc21 ZINC000002568170 567928152 /nfs/dbraw/zinc/92/81/52/567928152.db2.gz MJYSISMEPNOHEG-UHFFFAOYSA-N 0 0 276.335 4.612 50 30 in-vitro CJEARN C=C[C@](C)(CCC=C(C)C)OC(=O)CCCCC ZINC000002569302 574411922 /nfs/dbraw/zinc/41/19/22/574411922.db2.gz ALKCLFLTXBBMMP-MRXNPFEDSA-N 0 0 252.398 4.801 50 30 endogenous,in-man CJEARN CCCCCCCNC(=O)c1ccc(Cl)c(Cl)c1 ZINC000002573603 520056302 /nfs/dbraw/zinc/05/63/02/520056302.db2.gz YBIYPTQXKVENKT-UHFFFAOYSA-N 0 0 288.218 4.694 50 30 CJEARN CCCCCCCCCCC1=CC(=O)C(C)=C(C)C1=O ZINC000002575027 519981878 /nfs/dbraw/zinc/98/18/78/519981878.db2.gz APNQQQRDLMWNLM-UHFFFAOYSA-N 0 0 276.420 4.932 50 30 in-vitro CJEARN CCCCCCCCCCc1cnc(Cl)nc1 ZINC000002583434 520025341 /nfs/dbraw/zinc/02/53/41/520025341.db2.gz LJRSECCCAXFYFU-UHFFFAOYSA-N 0 0 254.805 4.813 50 30 CJEARN CCCCCCCC(=O)c1ccc(Br)cc1 ZINC000002584478 519965377 /nfs/dbraw/zinc/96/53/77/519965377.db2.gz QMCHXDWPJPADAK-UHFFFAOYSA-N 0 0 283.209 4.992 50 30 CJEARN CCCCc1ccc(/N=C/c2ccc(OC(C)=O)cc2)cc1 ZINC000002584505 570218113 /nfs/dbraw/zinc/21/81/13/570218113.db2.gz ZRWZCLYCFIFEEQ-XSFVSMFZSA-N 0 0 295.382 4.705 50 30 CJEARN CC[C@@H](C)c1ccc(-c2c(C)sc(N)c2C#N)cc1 ZINC000002584871 169814127 /nfs/dbraw/zinc/81/41/27/169814127.db2.gz JTLRHJQWMVNWFI-SNVBAGLBSA-N 0 0 270.401 4.691 50 30 CJEARN Cc1ccc(C(C)C)cc1Oc1ccc([N+](=O)[O-])cc1C#N ZINC000002636528 169816639 /nfs/dbraw/zinc/81/66/39/169816639.db2.gz UYOWDBFVIYOFFE-UHFFFAOYSA-N 0 0 296.326 4.691 50 30 CJEARN Cc1cc(Oc2ccc([N+](=O)[O-])cc2C#N)ccc1C(C)C ZINC000002637327 570397265 /nfs/dbraw/zinc/39/72/65/570397265.db2.gz BUNZKBVCMHOBRS-UHFFFAOYSA-N 0 0 296.326 4.691 50 30 CJEARN N#Cc1ccccc1COc1ccc(Cl)c2ccccc12 ZINC000002647704 261287939 /nfs/dbraw/zinc/28/79/39/261287939.db2.gz NBNQIXYDYYCCBH-UHFFFAOYSA-N 0 0 293.753 4.944 50 30 CJEARN Cc1cc(C#N)c(C)n1-c1cc(C(F)(F)F)ccc1Cl ZINC000002649234 184528172 /nfs/dbraw/zinc/52/81/72/184528172.db2.gz VIWHGQNVHJZUFE-UHFFFAOYSA-N 0 0 298.695 4.638 50 30 CJEARN O=C(/C=C/c1ccc(Br)cc1)C1CCCCC1 ZINC000002661519 567945551 /nfs/dbraw/zinc/94/55/51/567945551.db2.gz AXTWBKHTGVGGMB-DHZHZOJOSA-N 0 0 293.204 4.612 50 30 CJEARN Cc1ccc(C)c(C(=O)/C=C/C=C/c2ccccc2)c1 ZINC000002679053 169820210 /nfs/dbraw/zinc/82/02/10/169820210.db2.gz YVEPOGQNSMGTEN-JMQWPVDRSA-N 0 0 262.352 4.756 50 30 CJEARN CCCCCCCCCNC(=O)c1ccc(OCC)cc1 ZINC000002734071 567860400 /nfs/dbraw/zinc/86/04/00/567860400.db2.gz JDEAMRUHANVSLY-UHFFFAOYSA-N 0 0 291.435 4.566 50 30 CJEARN CCCCCCCCCCNC(=O)/C=C/c1ccc(C)o1 ZINC000002736635 520020344 /nfs/dbraw/zinc/02/03/44/520020344.db2.gz FUGRPPVKFCDLRZ-BUHFOSPRSA-N 0 0 291.435 4.858 50 30 CJEARN Cc1sc(NC(=O)CCC2CCCCC2)c(C#N)c1C ZINC000002738961 567860318 /nfs/dbraw/zinc/86/03/18/567860318.db2.gz QCWIEYHTJDCSPU-UHFFFAOYSA-N 0 0 290.432 4.536 50 30 CJEARN CCCCCCCCC(=O)Nc1cc(C)ccc1OC ZINC000002742019 519972823 /nfs/dbraw/zinc/97/28/23/519972823.db2.gz GFRWCWOZORMOGS-UHFFFAOYSA-N 0 0 277.408 4.693 50 30 CJEARN CCCCCCCCCCCNC(=O)c1ccoc1C ZINC000002744822 520015738 /nfs/dbraw/zinc/01/57/38/520015738.db2.gz HYIIOWZELBDILQ-UHFFFAOYSA-N 0 0 279.424 4.849 50 30 CJEARN CCCCCCCCCCNC(=O)c1cccc(OC)c1 ZINC000002747016 520019087 /nfs/dbraw/zinc/01/90/87/520019087.db2.gz ISIFBYCQBLWALK-UHFFFAOYSA-N 0 0 291.435 4.566 50 30 CJEARN CCCCCCCC(=O)N([C@@H](C)CC)[C@@H](C)CC ZINC000002772431 169828382 /nfs/dbraw/zinc/82/83/82/169828382.db2.gz JDBBEXSVBKGBQO-GJZGRUSLSA-N 0 0 255.446 4.773 50 30 CJEARN CCCCCCCC(=O)N([C@H](C)CC)[C@H](C)CC ZINC000002772434 567153620 /nfs/dbraw/zinc/15/36/20/567153620.db2.gz JDBBEXSVBKGBQO-HUUCEWRRSA-N 0 0 255.446 4.773 50 30 CJEARN N#CCSc1nc(-c2ccccc2)c(-c2ccccc2)o1 ZINC000002816176 169834326 /nfs/dbraw/zinc/83/43/26/169834326.db2.gz ZOZICYXUUKNNRM-UHFFFAOYSA-N 0 0 292.363 4.624 50 30 CJEARN COc1ccc2ccccc2c1/C=N/CCc1ccccc1 ZINC000002825931 567849503 /nfs/dbraw/zinc/84/95/03/567849503.db2.gz URUFUHNRAAGMNZ-RCCKNPSSSA-N 0 0 289.378 4.510 50 30 CJEARN CCCCCCCOc1ccc(C(=O)CCC)c(O)c1 ZINC000002831414 566962067 /nfs/dbraw/zinc/96/20/67/566962067.db2.gz QOOXCOBXIUSDNQ-UHFFFAOYSA-N 0 0 278.392 4.724 50 30 CJEARN CC(=CC(=O)c1ccc(C)cc1)Nc1ccc(F)c(C)c1 ZINC000002846670 567849946 /nfs/dbraw/zinc/84/99/46/567849946.db2.gz RVZAURRTHVAXHS-SDNWHVSQSA-N 0 0 283.346 4.641 50 30 CJEARN Cc1ccc(-c2oc(N)c(C#N)c2-c2ccc(C)cc2)cc1 ZINC000002852352 567152655 /nfs/dbraw/zinc/15/26/55/567152655.db2.gz INONLRKTDXRGKI-UHFFFAOYSA-N 0 0 288.350 4.684 50 30 CJEARN CCCCCCCCc1nnc(NC(=O)CCCC)s1 ZINC000002854191 567153498 /nfs/dbraw/zinc/15/34/98/567153498.db2.gz ABZPYWDLHLLKEF-UHFFFAOYSA-N 0 0 297.468 4.570 50 30 CJEARN O=C(C=CNc1ccc(Cl)c(Cl)c1)c1cccs1 ZINC000002854684 567849810 /nfs/dbraw/zinc/84/98/10/567849810.db2.gz QIFUHKUXDPQLTF-AATRIKPKSA-N 0 0 298.194 4.863 50 30 CJEARN O=C(C=CNc1ccccc1C(F)(F)F)c1cccs1 ZINC000002858538 169837866 /nfs/dbraw/zinc/83/78/66/169837866.db2.gz WRJZULCGSOJKKZ-BQYQJAHWSA-N 0 0 297.301 4.575 50 30 CJEARN C=CCn1c2ccccc2c2cc(Br)ccc21 ZINC000002870928 570310569 /nfs/dbraw/zinc/31/05/69/570310569.db2.gz OFBLBLAGODOPRY-UHFFFAOYSA-N 0 0 286.172 4.743 50 30 CJEARN N#Cc1c(OCc2ccccc2Cl)ccc2ccccc21 ZINC000002891206 567152040 /nfs/dbraw/zinc/15/20/40/567152040.db2.gz CEUYIJCGHGPENH-UHFFFAOYSA-N 0 0 293.753 4.944 50 30 CJEARN C=CCOc1ccccc1CNc1ccc(F)c(Cl)c1 ZINC000002894034 567937830 /nfs/dbraw/zinc/93/78/30/567937830.db2.gz LFKFIOKQWHZIPA-UHFFFAOYSA-N 0 0 291.753 4.656 50 30 CJEARN Cc1cc(C)c(/C=N/N=C/c2c(C)cc(C)cc2C)c(C)c1 ZINC000002894924 567850299 /nfs/dbraw/zinc/85/02/99/567850299.db2.gz UIJLCENRBFHLBI-XHQRYOPUSA-N 0 0 292.426 4.990 50 30 CJEARN CCCCCOc1ccc(/C=N/c2ccccc2O)cc1 ZINC000002896915 570291729 /nfs/dbraw/zinc/29/17/29/570291729.db2.gz XLBOTNIBBVGETK-XMHGGMMESA-N 0 0 283.371 4.712 50 30 CJEARN C=CCSc1nc(C2CC2)cc(-c2ccccc2)c1C#N ZINC000002924222 567952104 /nfs/dbraw/zinc/95/21/04/567952104.db2.gz ZQOFRGLLAMLHAC-UHFFFAOYSA-N 0 0 292.407 4.776 50 30 CJEARN CC(C)(C)c1csc(N=NC=CCc2ccccc2)n1 ZINC000002936345 169845377 /nfs/dbraw/zinc/84/53/77/169845377.db2.gz NMBRYRZOKYANPW-NRHDHWSESA-N 0 0 285.416 4.552 50 30 CJEARN CCCOc1ccc(NC=CC(=O)c2ccc(C)cc2)cc1 ZINC000002989765 567850934 /nfs/dbraw/zinc/85/09/34/567850934.db2.gz ATMARTXWPKKEHJ-OUKQBFOZSA-N 0 0 295.382 4.592 50 30 CJEARN CC(=CC(=O)c1ccc(C)cc1)Nc1ccc(Cl)cc1 ZINC000002993532 169848006 /nfs/dbraw/zinc/84/80/06/169848006.db2.gz MXUHYGTWPGPYMB-ACCUITESSA-N 0 0 285.774 4.847 50 30 CJEARN CC(=CC(=O)c1ccc(C)cc1)Nc1ccc(C)c(C)c1 ZINC000002993558 567851009 /nfs/dbraw/zinc/85/10/09/567851009.db2.gz OCVWLGRIASLHBZ-FOWTUZBSSA-N 0 0 279.383 4.810 50 30 CJEARN CC(=CC(=O)c1ccc(C)cc1)Nc1ccccc1C ZINC000002994076 567850997 /nfs/dbraw/zinc/85/09/97/567850997.db2.gz NSBGZGTYEMJDOS-NTCAYCPXSA-N 0 0 265.356 4.502 50 30 CJEARN CC(=CC(=O)c1ccc(C)cc1)Nc1ccc(C)cc1 ZINC000002994079 567850994 /nfs/dbraw/zinc/85/09/94/567850994.db2.gz FVPQEDWDZXKLLZ-NTCAYCPXSA-N 0 0 265.356 4.502 50 30 CJEARN Cc1ccc(NC=CC(=O)c2ccc(Cl)cc2)cc1C ZINC000002994110 169847978 /nfs/dbraw/zinc/84/79/78/169847978.db2.gz OHUKYTKMVJBLAB-MDZDMXLPSA-N 0 0 285.774 4.765 50 30 CJEARN Cc1cccc(NC=CC(=O)c2ccc(Cl)cc2)c1C ZINC000002994208 169848118 /nfs/dbraw/zinc/84/81/18/169848118.db2.gz VOHXYIUVXZPRNZ-ZHACJKMWSA-N 0 0 285.774 4.765 50 30 CJEARN CC(=CC(=O)c1ccc(C)cc1)Nc1cccc(C)c1C ZINC000002994325 567850986 /nfs/dbraw/zinc/85/09/86/567850986.db2.gz WEOVZLGBRZFTNP-NTCAYCPXSA-N 0 0 279.383 4.810 50 30 CJEARN CCCCCCCC(=O)Nc1ccccc1Cl ZINC000002995955 169848107 /nfs/dbraw/zinc/84/81/07/169848107.db2.gz FEYRPSIRRLRAFC-UHFFFAOYSA-N 0 0 253.773 4.639 50 30 CJEARN C=CCNc1nc(-c2ccc3ccccc3c2)cs1 ZINC000003002711 570278648 /nfs/dbraw/zinc/27/86/48/570278648.db2.gz CVKPYRJXPSYLAZ-UHFFFAOYSA-N 0 0 266.369 4.561 50 30 CJEARN CCCCCC1CCC(c2ccc(C#N)nc2)CC1 ZINC000003014606 169849702 /nfs/dbraw/zinc/84/97/02/169849702.db2.gz GKTJBVJNMLHRDS-UHFFFAOYSA-N 0 0 256.393 4.807 50 30 CJEARN CCCCCCCC[C@H]1OC[C@@H](c2ccccc2)O1 ZINC000003075526 570319978 /nfs/dbraw/zinc/31/99/78/570319978.db2.gz OBYOJWLRYUVNMX-IRXDYDNUSA-N 0 0 262.393 4.851 50 30 CJEARN CCCCCCCC[C@@H]1OC[C@@H](c2ccccc2)O1 ZINC000003075527 520046997 /nfs/dbraw/zinc/04/69/97/520046997.db2.gz OBYOJWLRYUVNMX-DLBZAZTESA-N 0 0 262.393 4.851 50 30 CJEARN CCCCCCCC[C@H]1OC[C@H](c2ccccc2)O1 ZINC000003075528 169853006 /nfs/dbraw/zinc/85/30/06/169853006.db2.gz OBYOJWLRYUVNMX-SJORKVTESA-N 0 0 262.393 4.851 50 30 CJEARN CCCCCCCC[C@@H]1OC[C@H](c2ccccc2)O1 ZINC000003075529 169852921 /nfs/dbraw/zinc/85/29/21/169852921.db2.gz OBYOJWLRYUVNMX-IAGOWNOFSA-N 0 0 262.393 4.851 50 30 CJEARN N#C[C@H](Cc1ccc2ccccc2c1)c1ccccc1 ZINC000003086273 567851277 /nfs/dbraw/zinc/85/12/77/567851277.db2.gz XPFSIIBRSFUHAJ-IBGZPJMESA-N 0 0 257.336 4.690 50 30 CJEARN N#C[C@@H](Cc1ccc2ccccc2c1)c1ccccc1 ZINC000003086274 567851417 /nfs/dbraw/zinc/85/14/17/567851417.db2.gz XPFSIIBRSFUHAJ-LJQANCHMSA-N 0 0 257.336 4.690 50 30 CJEARN N#CC(Cc1ccccc1)(Cc1ccccc1)c1ccccc1 ZINC000003086277 567056164 /nfs/dbraw/zinc/05/61/64/567056164.db2.gz QLGWFVNKFGJFPA-UHFFFAOYSA-N 0 0 297.401 4.933 50 30 CJEARN CCCOc1ccc(/C=N/c2ccc(C)cc2C)cc1OC ZINC000003090581 567074459 /nfs/dbraw/zinc/07/44/59/567074459.db2.gz VHMZGBLEEVWXLM-DEDYPNTBSA-N 0 0 297.398 4.851 50 30 CJEARN ClC(Cl)=C(Cl)C#CC(Cl)=C(Cl)Cl ZINC000003091469 567883681 /nfs/dbraw/zinc/88/36/81/567883681.db2.gz FPLAKXHVFGMRLT-UHFFFAOYSA-N 0 0 284.784 4.761 50 30 CJEARN CCOc1ccc(/N=C/C=N/c2ccc(OCC)cc2)cc1 ZINC000003091576 570372085 /nfs/dbraw/zinc/37/20/85/570372085.db2.gz ZMSYCBIGPSEUJN-IWGRKNQJSA-N 0 0 296.370 4.589 50 30 CJEARN CCN(CC)c1ccc(/N=C/C=C/c2ccccc2)cc1 ZINC000003091615 169854699 /nfs/dbraw/zinc/85/46/99/169854699.db2.gz BODGKRNEHJKQCY-NJZAXAGCSA-N 0 0 278.399 4.949 50 30 CJEARN [O-]C(Nc1ccccc1)=[NH+]c1ccc(Cl)c(Cl)c1 ZINC000003098844 567851175 /nfs/dbraw/zinc/85/11/75/567851175.db2.gz QQYLEGFGULSHPX-UHFFFAOYSA-N 0 0 281.142 4.651 50 30 in-vitro CJEARN C#Cc1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1 ZINC000003101830 567885113 /nfs/dbraw/zinc/88/51/13/567885113.db2.gz SMFIHIGTDVTMAQ-UHFFFAOYSA-N 0 0 297.401 4.875 50 30 CJEARN CSc1nc2ccc(/N=C/c3ccccc3)cc2s1 ZINC000003106441 169856744 /nfs/dbraw/zinc/85/67/44/169856744.db2.gz NLWJHIYLWREELI-MHWRWJLKSA-N 0 0 284.409 4.769 50 30 CJEARN CCN=C(Nc1ccc(C(C)(C)C)cc1)SCC1CC1 ZINC000003120503 521731672 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0 294.375 4.513 50 30 CJEARN Cc1ccc(C=C2C(=O)c3ccccc3C2=O)c2ccccc12 ZINC000003184291 169865775 /nfs/dbraw/zinc/86/57/75/169865775.db2.gz AXCJGXFXFLNHII-UHFFFAOYSA-N 0 0 298.341 4.611 50 30 CJEARN CCCCCCCCC(=O)Nc1ccc(F)cc1 ZINC000003184315 567932151 /nfs/dbraw/zinc/93/21/51/567932151.db2.gz OFWSWFMFABRGLX-UHFFFAOYSA-N 0 0 251.345 4.515 50 30 CJEARN CCCCCCCCCCNC(=O)c1ccccc1F ZINC000003190662 520018981 /nfs/dbraw/zinc/01/89/81/520018981.db2.gz SKMAAOXQTGGZJX-UHFFFAOYSA-N 0 0 279.399 4.696 50 30 CJEARN CCCCCCCCCCNC(=O)c1cccc(F)c1 ZINC000003190733 520020061 /nfs/dbraw/zinc/02/00/61/520020061.db2.gz OXRRUQVQDCOMIM-UHFFFAOYSA-N 0 0 279.399 4.696 50 30 CJEARN Cc1ccc(/C=C/C(=O)/C=C/c2ccc(Cl)cc2)cc1 ZINC000003203734 169867967 /nfs/dbraw/zinc/86/79/67/169867967.db2.gz ANGSKDFFJBIPJD-QHKWOANTSA-N 0 0 282.770 4.944 50 30 CJEARN FC(F)(F)c1ccc(/N=C/c2cccs2)cc1 ZINC000003233362 570320063 /nfs/dbraw/zinc/32/00/63/570320063.db2.gz NIKCFNMVUZMANS-LZYBPNLTSA-N 0 0 255.264 4.518 50 30 CJEARN Cc1ccc(Oc2cc(C#N)c3ccccc3n2)cc1C ZINC000003265939 567166291 /nfs/dbraw/zinc/16/62/91/567166291.db2.gz KKURZNBRUAKTIK-UHFFFAOYSA-N 0 0 274.323 4.516 50 30 CJEARN Cc1cccc(-c2cc(C)c(C#N)c3nc4ccccc4n32)c1 ZINC000003282519 534550015 /nfs/dbraw/zinc/55/00/15/534550015.db2.gz OXANCQIRPXSDBU-UHFFFAOYSA-N 0 0 297.361 4.643 50 30 CJEARN N#Cc1cccc(NC(c2ccccc2)c2ccccc2)c1 ZINC000003300649 567168574 /nfs/dbraw/zinc/16/85/74/567168574.db2.gz XHPHRKDPOIXCDW-UHFFFAOYSA-N 0 0 284.362 4.760 50 30 CJEARN N#Cc1c(CSc2ccc(Cl)cc2)cn2ccccc12 ZINC000003300920 567167523 /nfs/dbraw/zinc/16/75/23/567167523.db2.gz OWJGWHYTAAUAPV-UHFFFAOYSA-N 0 0 298.798 4.757 50 30 CJEARN C=CCNc1nc(-c2ccc(OC)c3ccccc23)cs1 ZINC000003338736 567890562 /nfs/dbraw/zinc/89/05/62/567890562.db2.gz OJLLVIPUGPNHBJ-UHFFFAOYSA-N 0 0 296.395 4.570 50 30 CJEARN O=C1C(=C2SCCS2)CCC/C1=C\c1ccccc1 ZINC000003351228 566849455 /nfs/dbraw/zinc/84/94/55/566849455.db2.gz LBSWEXZHTBWTPR-ACCUITESSA-N 0 0 288.437 4.515 50 30 CJEARN O=C1C(=C2SCCS2)CCC/C1=C/c1ccccc1 ZINC000003351231 169882014 /nfs/dbraw/zinc/88/20/14/169882014.db2.gz LBSWEXZHTBWTPR-QBFSEMIESA-N 0 0 288.437 4.515 50 30 CJEARN O=C1C(=C2SCCCS2)CC/C1=C\c1ccccc1 ZINC000003353284 169881834 /nfs/dbraw/zinc/88/18/34/169881834.db2.gz BNFFDBNDYBIIQW-ACCUITESSA-N 0 0 288.437 4.515 50 30 CJEARN O=C1C(=C2SCCCS2)CC/C1=C/c1ccccc1 ZINC000003353286 169881950 /nfs/dbraw/zinc/88/19/50/169881950.db2.gz BNFFDBNDYBIIQW-QBFSEMIESA-N 0 0 288.437 4.515 50 30 CJEARN CSC(SC)=C1CCC/C(=C/c2ccccc2)C1=O ZINC000003353338 169881910 /nfs/dbraw/zinc/88/19/10/169881910.db2.gz PHSHYIBGAIKRTH-QBFSEMIESA-N 0 0 290.453 4.761 50 30 CJEARN CCCCc1ccc(NC(=O)Nc2ccccc2C#N)cc1 ZINC000003359265 567172134 /nfs/dbraw/zinc/17/21/34/567172134.db2.gz JRMYJKJUZGOIDE-UHFFFAOYSA-N 0 0 293.370 4.545 50 30 CJEARN C=CCc1cc(OC)ccc1OCc1ccc(Cl)cc1 ZINC000003412764 567172357 /nfs/dbraw/zinc/17/23/57/567172357.db2.gz SZGGGROEXODJGM-UHFFFAOYSA-N 0 0 288.774 4.656 50 30 CJEARN CC(C)(C)c1ccc(Oc2ccc([N+](=O)[O-])cc2C#N)cc1 ZINC000003421263 567174014 /nfs/dbraw/zinc/17/40/14/567174014.db2.gz RSSVFSNBYBVXDO-UHFFFAOYSA-N 0 0 296.326 4.556 50 30 CJEARN COc1cccc(/C=C2\CCc3c(C)cc(C)cc3C2=O)c1 ZINC000003582402 169899779 /nfs/dbraw/zinc/89/97/79/169899779.db2.gz QYTATUUXOUVKHZ-LFIBNONCSA-N 0 0 292.378 4.525 50 30 CJEARN Cc1cc(C)c2c(c1)C(=O)/C(=C/c1cccc(F)c1)CC2 ZINC000003582406 169899723 /nfs/dbraw/zinc/89/97/23/169899723.db2.gz HTLQFKCXIPSJFP-XNTDXEJSSA-N 0 0 280.342 4.655 50 30 CJEARN Cc1cc(C)c2c(c1)C(=O)/C(=C/c1ccccc1C)CC2 ZINC000003582410 567945630 /nfs/dbraw/zinc/94/56/30/567945630.db2.gz PQLKBEMTPCYZQZ-SFQUDFHCSA-N 0 0 276.379 4.824 50 30 CJEARN Cc1cc(C)c2c(c1)C(=O)/C(=C\c1ccccc1C)CC2 ZINC000003582412 567945616 /nfs/dbraw/zinc/94/56/16/567945616.db2.gz PQLKBEMTPCYZQZ-ATVHPVEESA-N 0 0 276.379 4.824 50 30 CJEARN CCCCc1ccc(C=C2C(=O)c3ccccc3C2=O)s1 ZINC000003681026 567888254 /nfs/dbraw/zinc/88/82/54/567888254.db2.gz YASQWDMNEHIVTI-UHFFFAOYSA-N 0 0 296.391 4.553 50 30 CJEARN C=C(C)CCC[C@H](C)CCN(C(C)=O)c1ccccc1 ZINC000003845681 518589104 /nfs/dbraw/zinc/58/91/04/518589104.db2.gz UGKZYARXSQFRRC-INIZCTEOSA-N 0 0 273.420 4.812 50 30 CJEARN C=C(C)CCC[C@@H](C)CCN(C(C)=O)c1ccccc1 ZINC000003845682 518590102 /nfs/dbraw/zinc/59/01/02/518590102.db2.gz UGKZYARXSQFRRC-MRXNPFEDSA-N 0 0 273.420 4.812 50 30 CJEARN C=C(C)CCC[C@H](C)CCOC(=O)c1ccccc1 ZINC000003845690 570337676 /nfs/dbraw/zinc/33/76/76/570337676.db2.gz WAMANGVSGOBEEJ-HNNXBMFYSA-N 0 0 260.377 4.616 50 30 CJEARN C=C(C)CCC[C@@H](C)CCOC(=O)c1ccccc1 ZINC000003845691 567929254 /nfs/dbraw/zinc/92/92/54/567929254.db2.gz WAMANGVSGOBEEJ-OAHLLOKOSA-N 0 0 260.377 4.616 50 30 CJEARN Cc1ccc(C(c2ccc(C)o2)c2ccccc2C#N)o1 ZINC000003846757 570400480 /nfs/dbraw/zinc/40/04/80/570400480.db2.gz IISFZEJMVXXJBY-UHFFFAOYSA-N 0 0 277.323 4.541 50 30 CJEARN Cc1cccc(N=Nc2c(C)[nH]c(=S)c(C#N)c2C)c1C ZINC000003848892 570400733 /nfs/dbraw/zinc/40/07/33/570400733.db2.gz OPSYYCUGMLPINI-FMQUCBEESA-N 0 0 296.399 4.891 50 30 CJEARN 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/nfs/dbraw/zinc/30/01/02/170300102.db2.gz IZPCFMQOTQQUPV-VOTSOKGWSA-N 0 0 268.337 4.699 50 30 CJEARN O=C(/C=C/c1ccc(F)c(F)c1)c1cc2ccccc2o1 ZINC000007744957 170300280 /nfs/dbraw/zinc/30/02/80/170300280.db2.gz MDZJAYXOELHIFW-SOFGYWHQSA-N 0 0 284.261 4.607 50 30 CJEARN Cc1ccc(C(=O)/C=C/c2ccc3ccccc3c2)o1 ZINC000007779984 170302060 /nfs/dbraw/zinc/30/20/60/170302060.db2.gz AMXDXGJLEONQRV-CSKARUKUSA-N 0 0 262.308 4.637 50 30 CJEARN CCCC(CCC)N=Nc1nc2ccccc2s1 ZINC000007894702 170306585 /nfs/dbraw/zinc/30/65/85/170306585.db2.gz GLEFDBDAPTZXHL-UHFFFAOYSA-N 0 0 261.394 4.664 50 30 CJEARN Clc1ccc2c(N=NC3CCCCC3)ccnc2c1 ZINC000007949621 170309268 /nfs/dbraw/zinc/30/92/68/170309268.db2.gz FXJBUQBOECCGHW-UHFFFAOYSA-N 0 0 273.767 4.620 50 30 CJEARN CCCCCCCCCCCCCCCC(=O)NCCO ZINC000008035017 170315552 /nfs/dbraw/zinc/31/55/52/170315552.db2.gz HXYVTAGFYLMHSO-UHFFFAOYSA-N 0 0 299.499 4.576 50 30 endogenous,world CJEARN c1ccc(N=NCc2c3ccccc3cc3ccccc32)nc1 ZINC000008036138 170315522 /nfs/dbraw/zinc/31/55/22/170315522.db2.gz SODTZZKQMRPFNQ-HMAPJEAMSA-N 0 0 297.361 4.834 50 30 CJEARN N#Cc1ccc(Oc2ccnc3cc(Cl)ccc32)cc1 ZINC000008056327 170316561 /nfs/dbraw/zinc/31/65/61/170316561.db2.gz NTVVNWASHFKQJE-UHFFFAOYSA-N 0 0 280.714 4.552 50 30 CJEARN CCCCCCCSc1ccc(C(C)=O)cc1 ZINC000008383164 170334271 /nfs/dbraw/zinc/33/42/71/170334271.db2.gz AGULOHDXKTUBDY-UHFFFAOYSA-N 0 0 250.407 4.952 50 30 CJEARN C(#Cc1ccccc1)/C=C\c1cccc2ccccc12 ZINC000008383915 170334300 /nfs/dbraw/zinc/33/43/00/170334300.db2.gz AEAYWLVMSKAOCO-XGICHPGQSA-N 0 0 254.332 4.905 50 30 CJEARN CCCCCCCCSCCn1nnc2ccccc21 ZINC000008384757 520045337 /nfs/dbraw/zinc/04/53/37/520045337.db2.gz ZMQGEMJYSLCQMS-UHFFFAOYSA-N 0 0 291.464 4.525 50 30 CJEARN CCCCCCCCOc1ccc2ccncc2c1 ZINC000008398371 520046119 /nfs/dbraw/zinc/04/61/19/520046119.db2.gz RMKIBQCOOREVJX-UHFFFAOYSA-N 0 0 257.377 4.974 50 30 CJEARN CCCCCCCSc1nc2ccc(OC)cc2n1C ZINC000008399801 520065882 /nfs/dbraw/zinc/06/58/82/520065882.db2.gz 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N#Cc1ccc(C(=O)/C=C/c2ccc3ccccc3c2)cc1 ZINC000008520830 170338722 /nfs/dbraw/zinc/33/87/22/170338722.db2.gz PMZVCVMEDUPTNW-XYOKQWHBSA-N 0 0 283.330 4.608 50 30 CJEARN CC(=CC(=O)c1ccccc1)Nc1ccc(C)cc1C ZINC000008572905 170341419 /nfs/dbraw/zinc/34/14/19/170341419.db2.gz FJSFODYBOAAFIB-NTCAYCPXSA-N 0 0 265.356 4.502 50 30 CJEARN CCOc1ccccc1NC(C)=CC(=O)c1ccc(C)cc1 ZINC000008574655 521514516 /nfs/dbraw/zinc/51/45/16/521514516.db2.gz IOFQMIZHESWOFV-FYWRMAATSA-N 0 0 295.382 4.592 50 30 CJEARN COc1ccc2c(c1)CC/C(=C/c1ccccc1Cl)C2=O ZINC000008664645 170344807 /nfs/dbraw/zinc/34/48/07/170344807.db2.gz BPAGOOXZYOWENE-UVTDQMKNSA-N 0 0 298.769 4.561 50 30 CJEARN CCCCCCCNC1=CC(=O)C[C@@H](c2ccccc2)C1 ZINC000008683150 170345521 /nfs/dbraw/zinc/34/55/21/170345521.db2.gz YQTNHZMIGYHPRP-KRWDZBQOSA-N 0 0 285.431 4.577 50 30 CJEARN CCCCCCCNC1=CC(=O)C[C@H](c2ccccc2)C1 ZINC000008683151 170345381 /nfs/dbraw/zinc/34/53/81/170345381.db2.gz YQTNHZMIGYHPRP-QGZVFWFLSA-N 0 0 285.431 4.577 50 30 CJEARN Cc1ccccc1NC(=S)N[C@@H](C)CCc1ccccc1 ZINC000008687731 170345964 /nfs/dbraw/zinc/34/59/64/170345964.db2.gz XLBYFNHQKBQFHL-HNNXBMFYSA-N 0 0 298.455 4.714 50 30 CJEARN Cc1ccccc1NC(=S)N[C@H](C)CCc1ccccc1 ZINC000008687732 170345706 /nfs/dbraw/zinc/34/57/06/170345706.db2.gz XLBYFNHQKBQFHL-OAHLLOKOSA-N 0 0 298.455 4.714 50 30 CJEARN Cc1cccc(NC(=S)N[C@@H](C)CCc2ccccc2)c1 ZINC000008687739 170345811 /nfs/dbraw/zinc/34/58/11/170345811.db2.gz ANUJUKKNOBTRLV-HNNXBMFYSA-N 0 0 298.455 4.714 50 30 CJEARN Cc1cccc(NC(=S)N[C@H](C)CCc2ccccc2)c1 ZINC000008687740 170345768 /nfs/dbraw/zinc/34/57/68/170345768.db2.gz ANUJUKKNOBTRLV-OAHLLOKOSA-N 0 0 298.455 4.714 50 30 CJEARN CCCCCCCCCCCCCCCC(N)=O ZINC000008689949 574412959 /nfs/dbraw/zinc/41/29/59/574412959.db2.gz HSEMFIZWXHQJAE-UHFFFAOYSA-N 0 0 255.446 4.953 50 30 endogenous,in-man CJEARN CCCCCCCOc1ccc(-c2ccc(C#N)cn2)cc1 ZINC000008691410 170345853 /nfs/dbraw/zinc/34/58/53/170345853.db2.gz PDEYNIQMZJWFNN-UHFFFAOYSA-N 0 0 294.398 4.969 50 30 CJEARN Cc1ccc2sc(/C=C/c3ccc(C#N)cc3)nc2c1 ZINC000008745585 170353870 /nfs/dbraw/zinc/35/38/70/170353870.db2.gz ZGJVDLZEBQJQHX-VQHVLOKHSA-N 0 0 276.364 4.647 50 30 CJEARN Fc1ccc(NC(=S)Nc2cccc(Cl)c2)cc1 ZINC000008830187 170357127 /nfs/dbraw/zinc/35/71/27/170357127.db2.gz ICJNFEMTSFWIKI-UHFFFAOYSA-N 0 0 280.755 4.509 50 30 CJEARN Cc1sc2c(c1C)CN(N=C1CCCCC1)C(C)=N2 ZINC000009193888 170366333 /nfs/dbraw/zinc/36/63/33/170366333.db2.gz NZYWXUMWIJQNFB-UHFFFAOYSA-N 0 0 275.421 4.551 50 30 CJEARN Cc1ccc(COc2ccc3ccccc3c2C#N)cc1 ZINC000011826459 170444653 /nfs/dbraw/zinc/44/46/53/170444653.db2.gz FXWASSQLWMBRMJ-UHFFFAOYSA-N 0 0 273.335 4.599 50 30 CJEARN N#Cc1ccccc1COc1ccccc1-c1ccccc1 ZINC000011834155 170445602 /nfs/dbraw/zinc/44/56/02/170445602.db2.gz GHLLPGJPVHCGHK-UHFFFAOYSA-N 0 0 285.346 4.804 50 30 CJEARN C=CCOc1ccc(C(=O)Nc2ccccc2C(C)C)cc1 ZINC000012137992 570339355 /nfs/dbraw/zinc/33/93/55/570339355.db2.gz YDYCTSNVQCFDLQ-UHFFFAOYSA-N 0 0 295.382 4.627 50 30 CJEARN N#Cc1ccc(-c2ccc(Cl)c(Cl)c2)nc1Cl ZINC000012336279 170476366 /nfs/dbraw/zinc/47/63/66/170476366.db2.gz GWNZPDTZGHASFT-UHFFFAOYSA-N 0 0 283.545 4.580 50 30 CJEARN C=CCSc1nc(C)cc(/C=C\c2ccccc2)c1C#N ZINC000012338458 567114644 /nfs/dbraw/zinc/11/46/44/567114644.db2.gz SDJYDNJZTOUFJP-KTKRTIGZSA-N 0 0 292.407 4.710 50 30 CJEARN CC(/C=C/c1ccccc1)=N\OC(=O)c1ccccc1Cl ZINC000012340254 567862502 /nfs/dbraw/zinc/86/25/02/567862502.db2.gz RCYWWQPAOZXGFF-DUPDGBOPSA-N 0 0 299.757 4.586 50 30 CJEARN CSc1sc(-c2ccno2)c(-c2ccccc2)c1C#N ZINC000012367139 570262336 /nfs/dbraw/zinc/26/23/36/570262336.db2.gz HHVGWUVATKYGEO-UHFFFAOYSA-N 0 0 298.392 4.664 50 30 CJEARN O=C1c2ccccc2C/C1=C\c1ccc(Cl)cc1Cl ZINC000012368663 170480124 /nfs/dbraw/zinc/48/01/24/170480124.db2.gz KYTRQFXGXXRFBX-XYOKQWHBSA-N 0 0 289.161 4.816 50 30 CJEARN O=C1c2ccccc2CCC/C1=C\c1ccc(Cl)cc1 ZINC000012368729 567862691 /nfs/dbraw/zinc/86/26/91/567862691.db2.gz HBWKTUXEDYGARY-NTCAYCPXSA-N 0 0 282.770 4.943 50 30 CJEARN O=C1/C(=C/c2ccc(F)cc2)CC/C1=C/c1ccc(F)cc1 ZINC000012368750 567948597 /nfs/dbraw/zinc/94/85/97/567948597.db2.gz CKZMWJORQGFJMR-UKVBVZPVSA-N 0 0 296.316 4.795 50 30 CJEARN O=C1c2ccccc2CCC/C1=C\c1ccccc1Cl ZINC000012368761 567862501 /nfs/dbraw/zinc/86/25/01/567862501.db2.gz TWKPCOVDXATRSQ-NTCAYCPXSA-N 0 0 282.770 4.943 50 30 CJEARN O=C1c2ccccc2CC/C1=C\c1ccc(Cl)cc1 ZINC000012368784 567881313 /nfs/dbraw/zinc/88/13/13/567881313.db2.gz OWFGMURBYHPNJK-SDNWHVSQSA-N 0 0 268.743 4.553 50 30 CJEARN Cc1sc(/N=C/c2ccccc2Cl)c(C#N)c1C ZINC000012377641 567863056 /nfs/dbraw/zinc/86/30/56/567863056.db2.gz ROIQGUXUGWPCPL-CAOOACKPSA-N 0 0 274.776 4.641 50 30 CJEARN CC/C(=N\N=C(\CC)c1ccccc1)c1ccccc1 ZINC000012401984 567862906 /nfs/dbraw/zinc/86/29/06/567862906.db2.gz JMKGPKGBCMUXSU-YAFCTCPESA-N 0 0 264.372 4.700 50 30 CJEARN C=C(C)[C@H]1CCC(C)=C(N=NC(=S)Nc2ccccc2)C1 ZINC000012404011 567862904 /nfs/dbraw/zinc/86/29/04/567862904.db2.gz DBQLVOPQWCHCRZ-XZKWLNOSSA-N 0 0 299.443 4.673 50 30 CJEARN C/C(CCc1oc2ccccc2c1-c1ccc(C)o1)=N/O ZINC000012436644 170488342 /nfs/dbraw/zinc/48/83/42/170488342.db2.gz GJFMVXPJVLELAJ-WQRHYEAKSA-N 0 0 283.327 4.784 50 30 CJEARN O=C1/C(=C\C=C\c2ccco2)CC/C1=C/C=C/c1ccco1 ZINC000012436805 567863597 /nfs/dbraw/zinc/86/35/97/567863597.db2.gz MIOHHBGSJIIFNZ-GLQGNIGQSA-N 0 0 292.334 4.815 50 30 CJEARN Cc1ccc(/N=C2/c3ccccc3-c3ncccc32)cc1 ZINC000012447513 567863559 /nfs/dbraw/zinc/86/35/59/567863559.db2.gz MLSPRYZKFZKDRN-VZCXRCSSSA-N 0 0 270.335 4.540 50 30 CJEARN Cc1ccccc1/N=C1/c2ccccc2-c2ncccc21 ZINC000012463021 567863742 /nfs/dbraw/zinc/86/37/42/567863742.db2.gz YSUYPRDVWXEKPN-VZCXRCSSSA-N 0 0 270.335 4.540 50 30 CJEARN CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1Cl ZINC000012467356 567863594 /nfs/dbraw/zinc/86/35/94/567863594.db2.gz ARRBGEGHOMQGRB-UHFFFAOYSA-N 0 0 297.789 4.664 50 30 CJEARN Cc1cc(C)c(C#N)c(Oc2cc(Cl)ccc2Cl)n1 ZINC000012511259 570326408 /nfs/dbraw/zinc/32/64/08/570326408.db2.gz DILNXFVPQHNUDX-UHFFFAOYSA-N 0 0 293.153 4.669 50 30 CJEARN O=C1CCCC1=CNc1ccc(Oc2ccccc2)cc1 ZINC000012628889 170501378 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/nfs/dbraw/zinc/86/54/62/567865462.db2.gz CBINABLKWMLDTQ-UHFFFAOYSA-N 0 0 284.428 4.892 50 30 CJEARN O=C1c2ccccc2CC/C1=C\c1cccc(Cl)c1 ZINC000013301246 570340178 /nfs/dbraw/zinc/34/01/78/570340178.db2.gz BVMZKGRVXZKTJZ-GXDHUFHOSA-N 0 0 268.743 4.553 50 30 CJEARN Cc1ccc2c(c1)/C(=N\c1ccccc1)c1cc(C)cnc1-2 ZINC000013301388 567865551 /nfs/dbraw/zinc/86/55/51/567865551.db2.gz UWOHZPIADBJSOP-LSDHQDQOSA-N 0 0 284.362 4.848 50 30 CJEARN N#Cc1ccccc1/N=C/c1ccc(Cl)cc1Cl ZINC000013305398 170542716 /nfs/dbraw/zinc/54/27/16/170542716.db2.gz QEEIJHPSCYZITB-GIJQJNRQSA-N 0 0 275.138 4.616 50 30 CJEARN CCCC(=O)Nc1sc(C)c(-c2ccc(C)cc2)c1C#N ZINC000013327800 567120094 /nfs/dbraw/zinc/12/00/94/567120094.db2.gz FVJQHOKXSNFICR-UHFFFAOYSA-N 0 0 298.411 4.642 50 30 CJEARN Cc1ccc(CN=Nc2nc(-c3ccccc3)cs2)cc1 ZINC000013389561 567865996 /nfs/dbraw/zinc/86/59/96/567865996.db2.gz PPHMPCRULIYQPF-WOJGMQOQSA-N 0 0 293.395 4.565 50 30 CJEARN CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=CNc1ccc(Cl)cc1 ZINC000013403917 567865925 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Cc1ccc(NC=CC(=O)[C@]2(C)CC[C@H](C)C2(C)C)cc1 ZINC000013405329 170548808 /nfs/dbraw/zinc/54/88/08/170548808.db2.gz QQWKZFTXPAXXIF-ULILPIJMSA-N 0 0 285.431 4.952 50 30 CJEARN Cc1ccc([C@@H](C)CC(=O)/C=C\c2ccccc2)cc1 ZINC000013405800 260070936 /nfs/dbraw/zinc/07/09/36/260070936.db2.gz KFISWBJQHQEPIA-DDKJEQMHSA-N 0 0 264.368 4.771 50 30 CJEARN Cc1ccc([C@H](C)CC(=O)/C=C\c2ccccc2)cc1 ZINC000013405804 260070548 /nfs/dbraw/zinc/07/05/48/260070548.db2.gz KFISWBJQHQEPIA-IVOILVROSA-N 0 0 264.368 4.771 50 30 CJEARN O=C(C=CNc1ccc(C(F)(F)F)cc1)c1ccccc1 ZINC000013406367 567866111 /nfs/dbraw/zinc/86/61/11/567866111.db2.gz RCFMRJUIGWWPOZ-KHPPLWFESA-N 0 0 291.272 4.514 50 30 CJEARN C/C(=N\c1cccc(Cl)c1)c1cc2ccccc2oc1=O ZINC000013407019 567865942 /nfs/dbraw/zinc/86/59/42/567865942.db2.gz CSJQAYQUTLCZSP-YBFXNURJSA-N 0 0 297.741 4.587 50 30 CJEARN [N-]=[N+]=Nc1cc(Cl)nc2ccc3ccccc3c12 ZINC000013409689 567866363 /nfs/dbraw/zinc/86/63/63/567866363.db2.gz WGSLLSMUWMVARG-UHFFFAOYSA-N 0 0 254.680 4.983 50 30 CJEARN Cc1ccc(C(=O)/C=C\c2ccc(Cl)cc2)cc1 ZINC000013410526 170548960 /nfs/dbraw/zinc/54/89/60/170548960.db2.gz WSEZVGWJTWBTQK-WDZFZDKYSA-N 0 0 256.732 4.545 50 30 CJEARN C=C1SC(Nc2ccc(F)c(Cl)c2)=NC1(CC)CC ZINC000013463915 567866364 /nfs/dbraw/zinc/86/63/64/567866364.db2.gz ZMTPKDXFUNVANK-UHFFFAOYSA-N 0 0 298.814 4.876 50 30 CJEARN C=C1SC(Nc2ccc(C)cc2C)=NC1(CC)CC ZINC000013463930 567866180 /nfs/dbraw/zinc/86/61/80/567866180.db2.gz CBVXTXQWOPHZPK-UHFFFAOYSA-N 0 0 274.433 4.700 50 30 CJEARN C=C1SC(Nc2ccccc2Cl)=NC12CCCCC2 ZINC000013464822 567866394 /nfs/dbraw/zinc/86/63/94/567866394.db2.gz VJWDHVFDNJXKHN-UHFFFAOYSA-N 0 0 292.835 4.881 50 30 CJEARN C=C1SC(Nc2cccc(Cl)c2)=NC1(CC)CC ZINC000013464845 567866471 /nfs/dbraw/zinc/86/64/71/567866471.db2.gz FHNVTWMNWUBMET-UHFFFAOYSA-N 0 0 280.824 4.736 50 30 CJEARN O=C1c2ccccc2S/C1=C/c1ccc(Cl)cc1 ZINC000013465684 567866217 /nfs/dbraw/zinc/86/62/17/567866217.db2.gz SMLJRVPSANIUBT-NTEUORMPSA-N 0 0 272.756 4.670 50 30 CJEARN CCCNC(=S)Nc1ccc(Nc2ccccc2)cc1 ZINC000013468698 170552895 /nfs/dbraw/zinc/55/28/95/170552895.db2.gz MPADXQRDLMSCFA-UHFFFAOYSA-N 0 0 285.416 4.538 50 30 CJEARN CC(C)c1ccc(NC(=S)NCc2cccs2)cc1 ZINC000013468859 170552814 /nfs/dbraw/zinc/55/28/14/170552814.db2.gz RSHYHVILOTWLLY-UHFFFAOYSA-N 0 0 290.457 4.769 50 30 CJEARN CC(C)(C)NC(=S)Nc1ccc(Nc2ccccc2)cc1 ZINC000013468938 170552925 /nfs/dbraw/zinc/55/29/25/170552925.db2.gz YSSIOQJALGFKIK-UHFFFAOYSA-N 0 0 299.443 4.926 50 30 CJEARN CC(C)NC(=S)Nc1ccc(Oc2ccccc2)cc1 ZINC000013483315 567941621 /nfs/dbraw/zinc/94/16/21/567941621.db2.gz PSYFOZVQBZZFJT-UHFFFAOYSA-N 0 0 286.400 4.585 50 30 CJEARN CCCCSCCCNC(=S)Nc1ccccc1C ZINC000013543857 570237811 /nfs/dbraw/zinc/23/78/11/570237811.db2.gz PATWKUVBRJBHLY-UHFFFAOYSA-N 0 0 296.505 4.616 50 30 CJEARN CCC(N=NC(=S)Nc1cccc(C)c1)c1ccccc1 ZINC000013544403 567866452 /nfs/dbraw/zinc/86/64/52/567866452.db2.gz YXRSTZXRGIBZBD-KNTRCKAVSA-N 0 0 297.427 4.507 50 30 CJEARN CC1(C)OC(=C/C=N/c2cccc3ccccc32)OC1(C)C ZINC000013552322 567866408 /nfs/dbraw/zinc/86/64/08/567866408.db2.gz HCUOVUAUWGRZSR-DEDYPNTBSA-N 0 0 295.382 4.988 50 30 CJEARN CC1(C)OC(=C/C=N/c2ccc3ccccc3c2)OC1(C)C ZINC000013552353 170561262 /nfs/dbraw/zinc/56/12/62/170561262.db2.gz INBFURYJBAEPOR-UDWIEESQSA-N 0 0 295.382 4.988 50 30 CJEARN C=CCOc1ccc(/C=C2\Sc3ccccc3C2=O)cc1 ZINC000013574977 567866767 /nfs/dbraw/zinc/86/67/67/567866767.db2.gz XPPJQMRGWHABHR-ATVHPVEESA-N 0 0 294.375 4.581 50 30 CJEARN C=C1SC(Nc2c(C)cccc2C)=NC12CCCCC2 ZINC000013656608 170574737 /nfs/dbraw/zinc/57/47/37/170574737.db2.gz PTVVZBAZKFPLDI-UHFFFAOYSA-N 0 0 286.444 4.844 50 30 CJEARN CC(C)N(C(=S)NC1CCCCC1)c1ccccc1 ZINC000013683932 567867126 /nfs/dbraw/zinc/86/71/26/567867126.db2.gz GTZWPRRTNWLEBM-UHFFFAOYSA-N 0 0 276.449 4.520 50 30 CJEARN CC(C)c1ccccc1NC(=S)NC1CCCCC1 ZINC000013684321 170577660 /nfs/dbraw/zinc/57/76/60/170577660.db2.gz BTKPJTKPADJEGS-UHFFFAOYSA-N 0 0 276.449 4.840 50 30 CJEARN CC(C)NC(=S)NN=C1CCCCCCCCCCC1 ZINC000013684404 170577888 /nfs/dbraw/zinc/57/78/88/170577888.db2.gz RAXWCYGIKBJPDZ-UHFFFAOYSA-N 0 0 297.512 4.931 50 30 CJEARN CCCCNC(=S)Nc1ccccc1Cc1ccccc1 ZINC000013684906 519886922 /nfs/dbraw/zinc/88/69/22/519886922.db2.gz RYDBWNOTXUWYPC-UHFFFAOYSA-N 0 0 298.455 4.775 50 30 CJEARN Cc1ccc(NC(=S)NCCC2=CCCCC2)cc1 ZINC000013685285 567867083 /nfs/dbraw/zinc/86/70/83/567867083.db2.gz UGJYLIFFGBUAKC-UHFFFAOYSA-N 0 0 274.433 4.583 50 30 CJEARN CC(C)N(Cc1ccccc1)C(=S)NC1CCCCC1 ZINC000013687154 567867103 /nfs/dbraw/zinc/86/71/03/567867103.db2.gz VGUZGFGEFYFGFT-UHFFFAOYSA-N 0 0 290.476 4.516 50 30 CJEARN Fc1cccc(NC(=S)NC2CCCCCCC2)c1 ZINC000013818511 567867851 /nfs/dbraw/zinc/86/78/51/567867851.db2.gz JJIGUILFLPMMBQ-UHFFFAOYSA-N 0 0 280.412 4.636 50 30 CJEARN Cc1cccc(NC(=S)NC(C)(C)CC(C)(C)C)c1 ZINC000013879012 170606161 /nfs/dbraw/zinc/60/61/61/170606161.db2.gz LNVOBPBBPXVNHP-UHFFFAOYSA-N 0 0 278.465 4.908 50 30 CJEARN CC[C@@H](C)c1ccccc1NC(=S)Nc1cccnc1 ZINC000013879162 570221865 /nfs/dbraw/zinc/22/18/65/570221865.db2.gz ZMGLWPSFBYEYJA-GFCCVEGCSA-N 0 0 285.416 4.625 50 30 CJEARN Cc1ccc([C@@H](C)NC(=S)NC2CCCCC2)c(C)c1 ZINC000013931422 570222272 /nfs/dbraw/zinc/22/22/72/570222272.db2.gz UHXYJVWYBBHGJW-CQSZACIVSA-N 0 0 290.476 4.573 50 30 CJEARN Cc1ccc([C@H](C)NC(=S)NC2CCCCC2)c(C)c1 ZINC000013931423 570222293 /nfs/dbraw/zinc/22/22/93/570222293.db2.gz UHXYJVWYBBHGJW-AWEZNQCLSA-N 0 0 290.476 4.573 50 30 CJEARN CCCCCCc1ccc(-c2ccc(C#N)cn2)cc1 ZINC000013943556 567903343 /nfs/dbraw/zinc/90/33/43/567903343.db2.gz DVIYKGLTUMOVDM-UHFFFAOYSA-N 0 0 264.372 4.743 50 30 CJEARN Cc1ccc(C(=O)/C=C/c2ccccc2Cl)cc1 ZINC000013998105 570223084 /nfs/dbraw/zinc/22/30/84/570223084.db2.gz QXADQJCWOIEYOS-ZHACJKMWSA-N 0 0 256.732 4.545 50 30 CJEARN Fc1ccc(N=CC=CNc2ccc(F)cc2F)c(F)c1 ZINC000014007826 567914363 /nfs/dbraw/zinc/91/43/63/567914363.db2.gz LZUKBYXBVILTLB-JDVPEJHOSA-N 0 0 294.251 4.571 50 30 CJEARN O=C1Cc2cccc3ccc(-c4ccccc4)c(c32)C1=O ZINC000014504307 567914681 /nfs/dbraw/zinc/91/46/81/567914681.db2.gz ACJJXELQAJQSLK-UHFFFAOYSA-N 0 0 272.303 4.602 50 30 endogenous,in-man CJEARN COC1=Cc2cccc3ccc(-c4ccccc4)c(c32)C1=O ZINC000014504310 570224112 /nfs/dbraw/zinc/22/41/12/570224112.db2.gz NXRGWQRQXPUQSX-UHFFFAOYSA-N 0 0 286.330 4.690 50 30 endogenous,in-man CJEARN CCCCCCCCCCNC(=O)NC1CCCCC1 ZINC000014880861 567883893 /nfs/dbraw/zinc/88/38/93/567883893.db2.gz LPXYBLIRYGCMPQ-UHFFFAOYSA-N 0 0 282.472 4.759 50 30 in-vivo CJEARN CCSC1=N/C(=C\c2ccc(C(C)C)cc2)C(=O)S1 ZINC000015016817 567869957 /nfs/dbraw/zinc/86/99/57/567869957.db2.gz FERCTXQLELYXPC-LCYFTJDESA-N 0 0 291.441 4.533 50 30 CJEARN C=CCOc1ccc([C@H]2CCc3cc(C)ccc3N2)cc1 ZINC000015018132 566896048 /nfs/dbraw/zinc/89/60/48/566896048.db2.gz WGAKQSAGSYIZRC-GOSISDBHSA-N 0 0 279.383 4.659 50 30 CJEARN C=CCOc1ccc([C@@H]2CCc3cc(C)ccc3N2)cc1 ZINC000015018133 170654288 /nfs/dbraw/zinc/65/42/88/170654288.db2.gz WGAKQSAGSYIZRC-SFHVURJKSA-N 0 0 279.383 4.659 50 30 CJEARN C=C[C@@](C)(CCC=C(C)C)OC(=O)CCCCC ZINC000015120455 574413784 /nfs/dbraw/zinc/41/37/84/574413784.db2.gz ALKCLFLTXBBMMP-INIZCTEOSA-N 0 0 252.398 4.801 50 30 endogenous,in-man CJEARN C=C[C@](C)(CCC=C(C)C)OC(=O)/C=C/c1ccccc1 ZINC000015120456 574413788 /nfs/dbraw/zinc/41/37/88/574413788.db2.gz DPFUEXLIKDHJNB-JKIKYLSZSA-N 0 0 284.399 4.934 50 30 endogenous,in-man CJEARN CC(=NNc1ccc2ccccc2n1)c1ccc(Cl)cc1 ZINC000015162963 567870252 /nfs/dbraw/zinc/87/02/52/567870252.db2.gz HYJDAJLVFSOYDB-UDWIEESQSA-N 0 0 295.773 4.724 50 30 CJEARN Fc1ccc(C/N=C/c2cc3ccccc3nc2Cl)cc1 ZINC000015221861 326845113 /nfs/dbraw/zinc/84/51/13/326845113.db2.gz UEDVJGAMNNKGJI-RGVLZGJSSA-N 0 0 298.748 4.646 50 30 CJEARN CC(C)c1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1 ZINC000015228375 567073956 /nfs/dbraw/zinc/07/39/56/567073956.db2.gz XVXGPRUSINDHHT-JZJYNLBNSA-N 0 0 291.350 4.569 50 30 CJEARN CC(C)c1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000015554156 170670178 /nfs/dbraw/zinc/67/01/78/170670178.db2.gz VKTKSAPKNILWCV-LFYBBSHMSA-N 0 0 295.338 4.614 50 30 CJEARN C=CCc1ccccc1OCc1nc2cc(Cl)ccc2[nH]1 ZINC000015833519 566897759 /nfs/dbraw/zinc/89/77/59/566897759.db2.gz WQJMDFNBENPLEH-UHFFFAOYSA-N 0 0 298.773 4.524 50 30 CJEARN C=CCc1ccccc1O[C@H](C)c1nc2cc(C)ccc2[nH]1 ZINC000015833612 566897926 /nfs/dbraw/zinc/89/79/26/566897926.db2.gz BJDJRQAYNGXQLC-CQSZACIVSA-N 0 0 292.382 4.740 50 30 CJEARN C=CCc1ccccc1O[C@@H](C)c1nc2cc(C)ccc2[nH]1 ZINC000015833613 566897687 /nfs/dbraw/zinc/89/76/87/566897687.db2.gz BJDJRQAYNGXQLC-AWEZNQCLSA-N 0 0 292.382 4.740 50 30 CJEARN CCCCOc1ccc(/N=C/c2cccs2)cc1 ZINC000015985672 567871964 /nfs/dbraw/zinc/87/19/64/567871964.db2.gz YKWZPEXMPOURHU-FOWTUZBSSA-N 0 0 259.374 4.678 50 30 CJEARN [N-]=[N+]=Nc1ccc(C(=O)c2ccc(N=[N+]=[N-])cc2)cc1 ZINC000016102153 567872249 /nfs/dbraw/zinc/87/22/49/567872249.db2.gz CHFBCXOSLARLKB-UHFFFAOYSA-N 0 0 264.248 4.801 50 30 CJEARN C=CCN(C(=S)Nc1cc(C)cc(C)c1)c1ccccc1 ZINC000016281706 566896651 /nfs/dbraw/zinc/89/66/51/566896651.db2.gz XTPIVQADJUWEQQ-UHFFFAOYSA-N 0 0 296.439 4.693 50 30 CJEARN Cc1ccc(C(=O)/C=C/Oc2ccc3ccccc3c2)cc1 ZINC000016291690 567872559 /nfs/dbraw/zinc/87/25/59/567872559.db2.gz IUUKOZXTAPCOST-OUKQBFOZSA-N 0 0 288.346 4.924 50 30 CJEARN CC(=CC(=O)c1ccc(Cl)cc1)Nc1ccc(C)cc1 ZINC000016292624 567872519 /nfs/dbraw/zinc/87/25/19/567872519.db2.gz NLLIEGDMPFTODE-ACCUITESSA-N 0 0 285.774 4.847 50 30 CJEARN CC(C)(C)C(=O)C=CNc1ccc(Cl)c(Cl)c1 ZINC000016322654 170693461 /nfs/dbraw/zinc/69/34/61/170693461.db2.gz BCABDFHPPUMABD-VOTSOKGWSA-N 0 0 272.175 4.534 50 30 CJEARN Cc1ccc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)o1 ZINC000016348061 567872669 /nfs/dbraw/zinc/87/26/69/567872669.db2.gz TUAXUXUWIQEKJD-GQCTYLIASA-N 0 0 281.138 4.791 50 30 CJEARN O=C(C=CNc1cccc(Cl)c1)c1ccc(Cl)cc1 ZINC000016398871 567890045 /nfs/dbraw/zinc/89/00/45/567890045.db2.gz PLJUWJNEEQFOML-CMDGGOBGSA-N 0 0 292.165 4.802 50 30 CJEARN Fc1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1 ZINC000016400499 567872750 /nfs/dbraw/zinc/87/27/50/567872750.db2.gz VZXFXPRRAFAHIZ-CAOOACKPSA-N 0 0 268.118 4.883 50 30 CJEARN O=C(/C=C/c1cccc2ccccc12)c1cccs1 ZINC000016406460 170696396 /nfs/dbraw/zinc/69/63/96/170696396.db2.gz VEBMVKFCWFEXEK-ZHACJKMWSA-N 0 0 264.349 4.797 50 30 CJEARN Oc1ccc2oc3c(c2c1/C=N/c1ccccc1)CCCC3 ZINC000016451123 567873130 /nfs/dbraw/zinc/87/31/30/567873130.db2.gz WJNAZIZJBFBBDD-UDWIEESQSA-N 0 0 291.350 4.768 50 30 CJEARN O=C(/C=C/c1cccc2ccccc12)c1ccccc1 ZINC000016451240 567873095 /nfs/dbraw/zinc/87/30/95/567873095.db2.gz DUXOKTVNGKSFTK-BUHFOSPRSA-N 0 0 258.320 4.736 50 30 CJEARN O=C(/C=C/Oc1ccc2ccccc2c1)c1ccc(F)cc1 ZINC000016545858 567872989 /nfs/dbraw/zinc/87/29/89/567872989.db2.gz WNBYDILTVWHURU-VAWYXSNFSA-N 0 0 292.309 4.754 50 30 CJEARN Cc1sc(/N=C/c2c(F)cccc2Cl)c(C#N)c1C ZINC000016696104 170709503 /nfs/dbraw/zinc/70/95/03/170709503.db2.gz BVUZMSJVJYMXDJ-CNHKJKLMSA-N 0 0 292.766 4.780 50 30 CJEARN N#Cc1nc(/C=C/c2cccs2)oc1NC1CCCCC1 ZINC000016768518 570368155 /nfs/dbraw/zinc/36/81/55/570368155.db2.gz AASMWTYPAPBPKA-CMDGGOBGSA-N 0 0 299.399 4.523 50 30 CJEARN N#Cc1cnc2ccc(Cl)cc2c1Nc1cccc(F)c1 ZINC000016840715 170713004 /nfs/dbraw/zinc/71/30/04/170713004.db2.gz RRHJLXNDSYCJPS-UHFFFAOYSA-N 0 0 297.720 4.643 50 30 CJEARN Clc1ccc(/C=N/c2ccccc2)c(Cl)c1 ZINC000016891669 567873870 /nfs/dbraw/zinc/87/38/70/567873870.db2.gz SINQMFOWBAZMNV-CXUHLZMHSA-N 0 0 250.128 4.744 50 30 CJEARN C=CCc1ccccc1O[C@H](C)c1nc2c(cccc2C)[nH]1 ZINC000016903911 566897854 /nfs/dbraw/zinc/89/78/54/566897854.db2.gz NZXWJCHITKZAEV-CQSZACIVSA-N 0 0 292.382 4.740 50 30 CJEARN C=CCc1ccccc1O[C@@H](C)c1nc2c(cccc2C)[nH]1 ZINC000016903913 566897807 /nfs/dbraw/zinc/89/78/07/566897807.db2.gz NZXWJCHITKZAEV-AWEZNQCLSA-N 0 0 292.382 4.740 50 30 CJEARN C=CCc1ccccc1O[C@H](C)c1nc2cc(F)ccc2[nH]1 ZINC000016903978 566896638 /nfs/dbraw/zinc/89/66/38/566896638.db2.gz BLOKQHIOWJMIPA-GFCCVEGCSA-N 0 0 296.345 4.571 50 30 CJEARN C=CCc1ccccc1O[C@@H](C)c1nc2cc(F)ccc2[nH]1 ZINC000016903980 566896171 /nfs/dbraw/zinc/89/61/71/566896171.db2.gz BLOKQHIOWJMIPA-LBPRGKRZSA-N 0 0 296.345 4.571 50 30 CJEARN Oc1ccccc1/C=N/c1cc(C(F)(F)F)ccc1Cl ZINC000016918414 567874307 /nfs/dbraw/zinc/87/43/07/567874307.db2.gz MSGXOCFNGVTWKL-UFWORHAWSA-N 0 0 299.679 4.815 50 30 CJEARN COc1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1 ZINC000016929331 566913853 /nfs/dbraw/zinc/91/38/53/566913853.db2.gz BTZOBKPFUGNMGD-RQZCQDPDSA-N 0 0 280.154 4.753 50 30 CJEARN N#Cc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1 ZINC000016946930 567027620 /nfs/dbraw/zinc/02/76/20/567027620.db2.gz GFKDFMBBVRNDIQ-UHFFFAOYSA-N 0 0 285.346 4.804 50 30 CJEARN N#Cc1cccc(-c2ccc(OCc3ccccc3)cc2)c1 ZINC000016946932 567028636 /nfs/dbraw/zinc/02/86/36/567028636.db2.gz KSEFXTUDRJYZAY-UHFFFAOYSA-N 0 0 285.346 4.804 50 30 CJEARN N#Cc1ccc(-c2cccc(OCc3ccccc3)c2)cc1 ZINC000016946937 567027206 /nfs/dbraw/zinc/02/72/06/567027206.db2.gz NAXZRXQUOBFIIH-UHFFFAOYSA-N 0 0 285.346 4.804 50 30 CJEARN N#Cc1cccc(-c2cccc(OCc3ccccc3)c2)c1 ZINC000016946939 567028108 /nfs/dbraw/zinc/02/81/08/567028108.db2.gz CEAPVLJQBVTFMB-UHFFFAOYSA-N 0 0 285.346 4.804 50 30 CJEARN N#Cc1ccccc1-c1cccc(OCc2ccccc2)c1 ZINC000016946942 567026698 /nfs/dbraw/zinc/02/66/98/567026698.db2.gz QUVXASRYRVROFF-UHFFFAOYSA-N 0 0 285.346 4.804 50 30 CJEARN Cc1ccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)o1 ZINC000016975890 570225510 /nfs/dbraw/zinc/22/55/10/570225510.db2.gz VYDJRWAUGOWOCA-GQCTYLIASA-N 0 0 281.138 4.791 50 30 CJEARN Cc1ccc(C(=O)/C=C/c2ccc(C(C)C)cc2)o1 ZINC000016975906 570225528 /nfs/dbraw/zinc/22/55/28/570225528.db2.gz POYRRBZPUDGIGV-JXMROGBWSA-N 0 0 254.329 4.608 50 30 CJEARN CSc1ccc(/N=C/C=C/c2ccccc2)cc1 ZINC000016980048 570226040 /nfs/dbraw/zinc/22/60/40/570226040.db2.gz NOPRFMXZPWEAIX-WUSSVBECSA-N 0 0 253.370 4.824 50 30 CJEARN Oc1ccc2ccccc2c1/C=N/c1cccc(Cl)c1 ZINC000016980206 566896001 /nfs/dbraw/zinc/89/60/01/566896001.db2.gz NAOHNCHHOYHAPA-YBFXNURJSA-N 0 0 281.742 4.949 50 30 CJEARN COc1ccc2ccccc2c1C(=O)/C=C/c1ccccc1 ZINC000016982789 566913849 /nfs/dbraw/zinc/91/38/49/566913849.db2.gz JZZBWIKGCLNJCQ-ACCUITESSA-N 0 0 288.346 4.745 50 30 CJEARN Clc1ccc(/N=C/c2ccccc2Cl)cc1 ZINC000016998662 570226344 /nfs/dbraw/zinc/22/63/44/570226344.db2.gz PRMCHDFWRMALCQ-CXUHLZMHSA-N 0 0 250.128 4.744 50 30 CJEARN CC(C)c1ccc(/C=C\C(=O)c2ccc(F)cc2)cc1 ZINC000017023044 567032148 /nfs/dbraw/zinc/03/21/48/567032148.db2.gz NGTYCIGSOLIIRF-XGICHPGQSA-N 0 0 268.331 4.845 50 30 CJEARN Nc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3)cc2)cc1 ZINC000017024791 170723395 /nfs/dbraw/zinc/72/33/95/170723395.db2.gz XYOWXAVBJRMQHW-OVCLIPMQSA-N 0 0 299.373 4.832 50 30 CJEARN O=C(/C=C\c1cccc(Cl)c1)c1ccc(Cl)cc1 ZINC000017039321 567033847 /nfs/dbraw/zinc/03/38/47/567033847.db2.gz ZUFZZJRGYBWUDG-WTKPLQERSA-N 0 0 277.150 4.890 50 30 CJEARN CC(=O)c1cccc(N=Cc2ccc(Cl)cc2Cl)c1 ZINC000017040948 566914292 /nfs/dbraw/zinc/91/42/92/566914292.db2.gz CYIIZMCKZVOQIM-GIJQJNRQSA-N 0 0 292.165 4.947 50 30 CJEARN Cc1cc(/N=C/c2cccs2)ccc1Br ZINC000017060833 170724415 /nfs/dbraw/zinc/72/44/15/170724415.db2.gz NVZSWVAUTFMQOV-RIYZIHGNSA-N 0 0 280.190 4.570 50 30 CJEARN FC(F)(F)c1ccccc1/N=C/c1cccs1 ZINC000017060835 570345581 /nfs/dbraw/zinc/34/55/81/570345581.db2.gz JBYFFBQHAGHVLY-LZYBPNLTSA-N 0 0 255.264 4.518 50 30 CJEARN Cc1sc(N=NC2CCCCC2)nc1-c1ccccc1 ZINC000017086096 567874980 /nfs/dbraw/zinc/87/49/80/567874980.db2.gz IFGSXVUHAGUGPU-UHFFFAOYSA-N 0 0 285.416 4.851 50 30 CJEARN CC(=O)C=C(Nc1cc(C)ccc1Cl)c1ccccc1 ZINC000017111217 517347992 /nfs/dbraw/zinc/34/79/92/517347992.db2.gz MAYVNMRIMYKXBN-WJDWOHSUSA-N 0 0 285.774 4.690 50 30 CJEARN C/C(=N\OC(=O)c1ccc(-c2ccccc2)cc1)C(C)(C)C ZINC000017146276 567874838 /nfs/dbraw/zinc/87/48/38/567874838.db2.gz OUTDSUCTRCQKCW-XSFVSMFZSA-N 0 0 295.382 4.932 50 30 CJEARN O=C(/C=C/c1ccco1)c1cc(F)c(Cl)cc1Cl ZINC000017197916 567875169 /nfs/dbraw/zinc/87/51/69/567875169.db2.gz UJMPMBRVEDWYHI-ONEGZZNKSA-N 0 0 285.101 4.622 50 30 CJEARN CCOc1ccc(/C=C/C(=O)c2ccc(SC)cc2)cc1 ZINC000017197930 567875347 /nfs/dbraw/zinc/87/53/47/567875347.db2.gz LBFBXTGIHBGUGI-AWNIVKPZSA-N 0 0 298.407 4.703 50 30 CJEARN CSc1ccc(C(=O)/C=C/c2ccccc2Cl)cc1 ZINC000017197949 567875330 /nfs/dbraw/zinc/87/53/30/567875330.db2.gz CWZSALSXZKSLRA-DHZHZOJOSA-N 0 0 288.799 4.958 50 30 CJEARN CSc1ccc(C(=O)/C=C/c2cccc(Cl)c2)cc1 ZINC000017197951 567875165 /nfs/dbraw/zinc/87/51/65/567875165.db2.gz VCRBUFLEZZCUGO-BJMVGYQFSA-N 0 0 288.799 4.958 50 30 CJEARN CSc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1 ZINC000017197955 326852601 /nfs/dbraw/zinc/85/26/01/326852601.db2.gz SGTSYISCBPSFMQ-NYYWCZLTSA-N 0 0 288.799 4.958 50 30 CJEARN O=C(/C=C\c1ccc(Cl)cc1)c1ccc(Cl)s1 ZINC000017222013 170730524 /nfs/dbraw/zinc/73/05/24/170730524.db2.gz NIHJQGCDODCOQA-UTCJRWHESA-N 0 0 283.179 4.951 50 30 CJEARN O=C(/C=C\c1ccccc1)c1ccc2ccccc2c1 ZINC000017301014 170732467 /nfs/dbraw/zinc/73/24/67/170732467.db2.gz DAJQCRGTLOLIJQ-RAXLEYEMSA-N 0 0 258.320 4.736 50 30 CJEARN O=C(/C=C\c1ccccc1Cl)c1ccc(Cl)cc1 ZINC000017314033 567875606 /nfs/dbraw/zinc/87/56/06/567875606.db2.gz ALLWUEVPWWNNGO-YFHOEESVSA-N 0 0 277.150 4.890 50 30 CJEARN Cc1ccc(/C=C/C(=O)/C=C\c2ccc(C)cc2)cc1 ZINC000017378874 567875738 /nfs/dbraw/zinc/87/57/38/567875738.db2.gz GPAAWNJDOIZWQD-HEEUSZRZSA-N 0 0 262.352 4.599 50 30 CJEARN O/N=C1/c2cc(Cl)ccc2-c2c1cc(Cl)cc2Cl ZINC000017420393 566913678 /nfs/dbraw/zinc/91/36/78/566913678.db2.gz VTNWXOMGUDVHMJ-LGMDPLHJSA-N 0 0 298.556 4.854 50 30 CJEARN CCCCCC#C/C=C1/Cn2c3ccccc3nc2S1 ZINC000017440254 566925522 /nfs/dbraw/zinc/92/55/22/566925522.db2.gz ZIPCVDHCAONNHX-UVTDQMKNSA-N 0 0 282.412 4.610 50 30 CJEARN CCCCCCCCCCCCSCCOCCO ZINC000017654099 260107808 /nfs/dbraw/zinc/10/78/08/260107808.db2.gz BXSSNHYHHLFNAV-UHFFFAOYSA-N 0 0 290.513 4.649 50 30 in-man CJEARN CC(=CC(=O)c1ccccc1)Nc1ccc(F)c(Cl)c1 ZINC000017722143 567875958 /nfs/dbraw/zinc/87/59/58/567875958.db2.gz KUPOHYUVMVCKEO-PKNBQFBNSA-N 0 0 289.737 4.678 50 30 CJEARN CCOc1ccc(/N=C/c2ccc3ccccc3c2)cc1 ZINC000017967555 567876196 /nfs/dbraw/zinc/87/61/96/567876196.db2.gz RGFMMCKCVLIZTO-XSFVSMFZSA-N 0 0 275.351 4.989 50 30 CJEARN C=CCNC(=S)Nc1ccc(/N=N/c2ccccc2)cc1 ZINC000018010408 526663317 /nfs/dbraw/zinc/66/33/17/526663317.db2.gz UNRJUZGYVWZSER-FMQUCBEESA-N 0 0 296.399 4.574 50 30 CJEARN Cc1ccc(/C=N/c2sc3c(c2C#N)CCCC3)cc1 ZINC000018036260 567875883 /nfs/dbraw/zinc/87/58/83/567875883.db2.gz WKVPSBCDTHXSLP-YBFXNURJSA-N 0 0 280.396 4.558 50 30 CJEARN C(=N/C(/N=C/c1ccccc1)c1ccccc1)\c1ccccc1 ZINC000018039844 567876282 /nfs/dbraw/zinc/87/62/82/567876282.db2.gz VUYRFIIFTJICNA-LKNRODPVSA-N 0 0 298.389 4.923 50 30 CJEARN Cc1ccc(N=C2NC(=O)SC2=Cc2ccccc2)cc1 ZINC000018058655 570282612 /nfs/dbraw/zinc/28/26/12/570282612.db2.gz NGIOJRXZYMYTPT-PTNGSMBKSA-N 0 0 294.379 4.727 50 30 CJEARN c1ccc(N=C2c3ccccc3N=C2Nc2ccccc2)cc1 ZINC000018067427 170741350 /nfs/dbraw/zinc/74/13/50/170741350.db2.gz LABGTOMLTAIIPU-UHFFFAOYSA-N 0 0 297.361 4.963 50 30 CJEARN Clc1ccc(/C=N/c2ccc(Cl)cc2)cc1 ZINC000018069014 170741884 /nfs/dbraw/zinc/74/18/84/170741884.db2.gz PTAAKBXEUATSIJ-CXUHLZMHSA-N 0 0 250.128 4.744 50 30 CJEARN O=C1/C(=C/c2ccccc2)CC/C1=C/c1ccccc1 ZINC000018069289 170741870 /nfs/dbraw/zinc/74/18/70/170741870.db2.gz CVTOCKKPVXJIJK-SIJTWYJSSA-N 0 0 260.336 4.517 50 30 CJEARN O=C1CCCCC1=NNc1ccc(C2CCCCC2)cc1 ZINC000018069292 170741768 /nfs/dbraw/zinc/74/17/68/170741768.db2.gz WVJGWRKHMBUKCJ-LVZFUZTISA-N 0 0 284.403 4.645 50 30 CJEARN O=C1/C(=C/c2ccccc2)CCC/C1=C/c1ccccc1 ZINC000018114686 567876310 /nfs/dbraw/zinc/87/63/10/567876310.db2.gz CTKKGXDAWIAYSA-KPNKYRRCSA-N 0 0 274.363 4.907 50 30 CJEARN CN1c2ccccc2C(C)(C)/C1=C/C=N/c1ccccc1 ZINC000018130185 567876504 /nfs/dbraw/zinc/87/65/04/567876504.db2.gz CUWPYPZFLVWSCO-ONPRKJMBSA-N 0 0 276.383 4.700 50 30 CJEARN O=[N+]([O-])c1ccc(/C=N/c2cccc3ccccc32)s1 ZINC000018143518 170744161 /nfs/dbraw/zinc/74/41/61/170744161.db2.gz RIZQIHSQTLYUGA-MHWRWJLKSA-N 0 0 282.324 4.560 50 30 CJEARN CCCCOc1ccc(/C=N/c2ccc(C)cc2)cc1 ZINC000018169980 170744823 /nfs/dbraw/zinc/74/48/23/170744823.db2.gz DAZXLRVNORTXSI-XMHGGMMESA-N 0 0 267.372 4.925 50 30 CJEARN CC(=CC(=O)c1ccccc1)Nc1cccc(C)c1C ZINC000018189327 567876962 /nfs/dbraw/zinc/87/69/62/567876962.db2.gz DIZUXSHETZKVKR-WYMLVPIESA-N 0 0 265.356 4.502 50 30 CJEARN CCOc1ccc(NC(C)=CC(=O)c2ccc(C)cc2)cc1 ZINC000018190100 260111959 /nfs/dbraw/zinc/11/19/59/260111959.db2.gz HVLJMTAVYCRETI-FYWRMAATSA-N 0 0 295.382 4.592 50 30 CJEARN Cc1ccsc1/C=N/c1sc2c(c1C#N)CCCC2 ZINC000018192315 567876831 /nfs/dbraw/zinc/87/68/31/567876831.db2.gz MWMOPMXVZIDAKF-RQZCQDPDSA-N 0 0 286.425 4.619 50 30 CJEARN C/C(=N\C[C@H](C)/N=C(\C)c1cccs1)c1cccs1 ZINC000018192832 260111921 /nfs/dbraw/zinc/11/19/21/260111921.db2.gz PQWMSOFECDVPSP-SIEYNGQKSA-N 0 0 290.457 4.516 50 30 CJEARN C/C(=N\C[C@@H](C)/N=C(\C)c1cccs1)c1cccs1 ZINC000018192835 260111869 /nfs/dbraw/zinc/11/18/69/260111869.db2.gz PQWMSOFECDVPSP-JBQUCHMMSA-N 0 0 290.457 4.516 50 30 CJEARN CCc1ccc(C(=O)C=CNc2cccc(Cl)c2)cc1 ZINC000018323896 567876827 /nfs/dbraw/zinc/87/68/27/567876827.db2.gz HYFKWGUKGVSIHN-ZHACJKMWSA-N 0 0 285.774 4.711 50 30 CJEARN C=CCSc1ccccc1NC(=O)c1cc(C)cc(C)c1 ZINC000018701138 170750390 /nfs/dbraw/zinc/75/03/90/170750390.db2.gz FCHLEZAPJGTATC-UHFFFAOYSA-N 0 0 297.423 4.834 50 30 CJEARN Cc1ccc(C(=O)/C=C/c2ccccc2Cl)c(C)c1 ZINC000019865384 567879720 /nfs/dbraw/zinc/87/97/20/567879720.db2.gz AYALQLDHRWSCRD-CSKARUKUSA-N 0 0 270.759 4.853 50 30 CJEARN Cc1ccc(C(=O)/C=C/c2cccc(Cl)c2)cc1 ZINC000019879211 567879671 /nfs/dbraw/zinc/87/96/71/567879671.db2.gz WQXACRXQZKRWLG-JXMROGBWSA-N 0 0 256.732 4.545 50 30 CJEARN Cc1ccc(C(=O)/C=C\c2ccc(N(C)C)cc2Cl)cc1 ZINC000019879556 227361924 /nfs/dbraw/zinc/36/19/24/227361924.db2.gz SNFZTTXFAAJHGE-LUAWRHEFSA-N 0 0 299.801 4.611 50 30 CJEARN CCOc1ccccc1/C=C/C(=O)c1ccc(SC)cc1 ZINC000019926868 260115296 /nfs/dbraw/zinc/11/52/96/260115296.db2.gz JJEXFXHXNVCUDE-JLHYYAGUSA-N 0 0 298.407 4.703 50 30 CJEARN COc1ccc2cc(C(=O)/C=C/c3ccccc3)ccc2c1 ZINC000019927116 567127021 /nfs/dbraw/zinc/12/70/21/567127021.db2.gz CWSUUCWEOXOOGR-KPKJPENVSA-N 0 0 288.346 4.745 50 30 CJEARN N#Cc1ccc(Oc2ccc(Oc3ccccc3)cc2)nc1 ZINC000020027656 570290690 /nfs/dbraw/zinc/29/06/90/570290690.db2.gz VXIJHRGNVMGYTQ-UHFFFAOYSA-N 0 0 288.306 4.538 50 30 CJEARN S=C1C=CSC1C=Nc1ccc2ccccc2c1 ZINC000020171590 171040486 /nfs/dbraw/zinc/04/04/86/171040486.db2.gz XFRXZZRQRYLXCQ-MHWRWJLKSA-N 0 0 269.394 4.941 50 30 CJEARN COc1ccc(/N=C/c2cccc3ccccc23)cc1OC ZINC000020258865 171114290 /nfs/dbraw/zinc/11/42/90/171114290.db2.gz PGMVSNZMYDAIFA-DEDYPNTBSA-N 0 0 291.350 4.608 50 30 CJEARN C#CCc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 ZINC000020357539 567129231 /nfs/dbraw/zinc/12/92/31/567129231.db2.gz PBVYQNVGBPHPOW-UHFFFAOYSA-N 0 0 291.177 4.748 50 30 CJEARN N#CC1(c2ccc(Cl)cc2Cl)CCCCC1 ZINC000020429399 171194491 /nfs/dbraw/zinc/19/44/91/171194491.db2.gz QJUDXIZBRXRXCQ-UHFFFAOYSA-N 0 0 254.160 4.719 50 30 CJEARN C(=N/N(C1CCCCC1)C1CCCCC1)\c1ccccc1 ZINC000020508800 171229601 /nfs/dbraw/zinc/22/96/01/171229601.db2.gz NMKLQKDQQHZAQK-CAPFRKAQSA-N 0 0 284.447 4.988 50 30 CJEARN C=CCNc1nc(-c2cc(Cl)sc2Cl)cs1 ZINC000020673041 171269635 /nfs/dbraw/zinc/26/96/35/171269635.db2.gz SVBVYHOOXGNVEK-UHFFFAOYSA-N 0 0 291.228 4.776 50 30 CJEARN CC(C)c1nc(NC2CCCCC2)c(C#N)c2c1CCCC2 ZINC000020827043 171274321 /nfs/dbraw/zinc/27/43/21/171274321.db2.gz QWBYUJRGNNHETQ-UHFFFAOYSA-N 0 0 297.446 4.700 50 30 CJEARN CCCc1nc(NC2CCCCC2)c(C#N)c2c1CCCC2 ZINC000020827227 171274003 /nfs/dbraw/zinc/27/40/03/171274003.db2.gz KJXKSKMSNAOJLM-UHFFFAOYSA-N 0 0 297.446 4.529 50 30 CJEARN CCCCc1nc(NCCC(C)C)c(C#N)c2c1CCCC2 ZINC000020827384 171274220 /nfs/dbraw/zinc/27/42/20/171274220.db2.gz FGPFOCFVBSMBHK-UHFFFAOYSA-N 0 0 299.462 4.633 50 30 CJEARN CCCCCNc1nc(C(C)C)c2c(c1C#N)CCCC2 ZINC000020827416 171273988 /nfs/dbraw/zinc/27/39/88/171273988.db2.gz FOQFHAYEIIDGST-UHFFFAOYSA-N 0 0 285.435 4.558 50 30 CJEARN CCCCCNc1nc(CCCC)c2c(c1C#N)CCCC2 ZINC000020827470 171274122 /nfs/dbraw/zinc/27/41/22/171274122.db2.gz PSVAGDACHUWMDK-UHFFFAOYSA-N 0 0 299.462 4.777 50 30 CJEARN CC(C)(C)c1ccc(OCCC#N)c(C(C)(C)C)c1 ZINC000021009734 171286403 /nfs/dbraw/zinc/28/64/03/171286403.db2.gz REHMHKBXKSFACE-UHFFFAOYSA-N 0 0 259.393 4.574 50 30 CJEARN CCCCCc1ccc(NCc2cccc(C#N)c2)cc1 ZINC000021035308 171292320 /nfs/dbraw/zinc/29/23/20/171292320.db2.gz XHFSFCFXGRHELF-UHFFFAOYSA-N 0 0 278.399 4.903 50 30 CJEARN CC(=CCc1ccccc1)N=Nc1nc2ccccc2s1 ZINC000021966769 171343817 /nfs/dbraw/zinc/34/38/17/171343817.db2.gz YWYHDVNFWZBQQD-FXGFNZPXSA-N 0 0 293.395 4.798 50 30 CJEARN Cc1ccc(C(=O)/C=C/c2ccccc2C(F)(F)F)o1 ZINC000022016393 171349517 /nfs/dbraw/zinc/34/95/17/171349517.db2.gz POKDVNBTWNNYSM-BQYQJAHWSA-N 0 0 280.245 4.503 50 30 CJEARN CC(N=Nc1nc(-c2ccccc2)cs1)C(C)(C)C ZINC000022135346 171354943 /nfs/dbraw/zinc/35/49/43/171354943.db2.gz GMHFXFYKFCIZTK-BOPFTXTBSA-N 0 0 273.405 4.644 50 30 CJEARN CC(C)(C)c1ccc2oc(-c3ccc(C#N)cc3)nc2c1 ZINC000022622287 171394814 /nfs/dbraw/zinc/39/48/14/171394814.db2.gz KKFSLTUPXWJLIK-UHFFFAOYSA-N 0 0 276.339 4.664 50 30 CJEARN CC(C)(C)c1ccc2oc(-c3ccccc3C#N)nc2c1 ZINC000022624609 171394824 /nfs/dbraw/zinc/39/48/24/171394824.db2.gz DTNCGFOHIIMQFH-UHFFFAOYSA-N 0 0 276.339 4.664 50 30 CJEARN C(=N/c1cnc2ccccc2c1)\c1ccc2ccccc2n1 ZINC000022910127 567881549 /nfs/dbraw/zinc/88/15/49/567881549.db2.gz FOOVLXYORBIGKA-UDWIEESQSA-N 0 0 283.334 4.534 50 30 in-vitro CJEARN CC1CCC(N=Nc2nc(-c3ccccc3)cs2)CC1 ZINC000023099183 566930674 /nfs/dbraw/zinc/93/06/74/566930674.db2.gz PXVGXDMYLCHKEL-UHFFFAOYSA-N 0 0 285.416 4.788 50 30 CJEARN C=CCCc1ccc(-c2ccc(Br)cc2)nc1 ZINC000023234483 566931199 /nfs/dbraw/zinc/93/11/99/566931199.db2.gz XJAIMWMLPGBMBK-UHFFFAOYSA-N 0 0 288.188 4.630 50 30 CJEARN O=C(/C=C/c1ccccc1O)c1ccc(Cl)c(Cl)c1 ZINC000023279575 567881719 /nfs/dbraw/zinc/88/17/19/567881719.db2.gz IBOBRMSYRBEIPM-SOFGYWHQSA-N 0 0 293.149 4.595 50 30 CJEARN C=CC[C@@](C)(c1ccccc1)N(Cc1ccccc1)C(C)=O ZINC000023549885 566931012 /nfs/dbraw/zinc/93/10/12/566931012.db2.gz XFQKIRUZAAAITC-FQEVSTJZSA-N 0 0 293.410 4.527 50 30 CJEARN C=CC[C@](C)(c1ccccc1)N(Cc1ccccc1)C(C)=O ZINC000023549886 566929630 /nfs/dbraw/zinc/92/96/30/566929630.db2.gz XFQKIRUZAAAITC-HXUWFJFHSA-N 0 0 293.410 4.527 50 30 CJEARN C[C@@H](Nc1ncccc1C#N)c1ccc(-c2ccccc2)cc1 ZINC000023762529 567925842 /nfs/dbraw/zinc/92/58/42/567925842.db2.gz FZLSHAJSJLCLKJ-OAHLLOKOSA-N 0 0 299.377 4.793 50 30 CJEARN C[C@H](Nc1ncccc1C#N)c1ccc(-c2ccccc2)cc1 ZINC000023762533 567925714 /nfs/dbraw/zinc/92/57/14/567925714.db2.gz FZLSHAJSJLCLKJ-HNNXBMFYSA-N 0 0 299.377 4.793 50 30 CJEARN Cc1[nH]c2ccccc2c1C(=O)/C=C/c1ccc(F)c(F)c1 ZINC000024567205 171437154 /nfs/dbraw/zinc/43/71/54/171437154.db2.gz KOYMDEBJAAEOMO-VQHVLOKHSA-N 0 0 297.304 4.651 50 30 CJEARN CCc1ccc(-c2nc(-c3ccc(C#N)cc3)cs2)cc1 ZINC000024634656 171438272 /nfs/dbraw/zinc/43/82/72/171438272.db2.gz VTDMUZGFLJDBSB-UHFFFAOYSA-N 0 0 290.391 4.911 50 30 CJEARN CC(C)c1ccc(C(=O)Oc2ccc(C#N)cc2Cl)cc1 ZINC000024838729 570307559 /nfs/dbraw/zinc/30/75/59/570307559.db2.gz WKFBSEGODVFNER-UHFFFAOYSA-N 0 0 299.757 4.554 50 30 CJEARN Cc1ccc(-c2nc(C#N)c(/N=N/c3ccccc3)o2)cc1 ZINC000027016185 566984158 /nfs/dbraw/zinc/98/41/58/566984158.db2.gz AZWIQTTWLIIIGG-QZQOTICOSA-N 0 0 288.310 4.937 50 30 CJEARN Cc1ccc(Sc2oc(-c3ccccc3)nc2C#N)cc1 ZINC000027062047 570359202 /nfs/dbraw/zinc/35/92/02/570359202.db2.gz WEUJYXVLBQIRQE-UHFFFAOYSA-N 0 0 292.363 4.673 50 30 CJEARN CCCCc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1 ZINC000027518165 171518682 /nfs/dbraw/zinc/51/86/82/171518682.db2.gz LFLVYHVGNKJGBV-NTEUORMPSA-N 0 0 280.367 4.631 50 30 CJEARN Cc1ccc(-c2csc(N=NC3CCC(C)CC3)n2)cc1 ZINC000027529339 566915179 /nfs/dbraw/zinc/91/51/79/566915179.db2.gz HXLYCLSIOLZRGB-UHFFFAOYSA-N 0 0 299.443 4.518 50 30 CJEARN O=C1c2cccc3cccc(c23)/C1=C\c1cccc(F)c1 ZINC000028294691 171555484 /nfs/dbraw/zinc/55/54/84/171555484.db2.gz PPHNMZCKERSPMI-GZTJUZNOSA-N 0 0 274.294 4.716 50 30 CJEARN COc1cccc(/C=C2\c3cccc4cccc(c34)C2=O)c1 ZINC000028294693 171555433 /nfs/dbraw/zinc/55/54/33/171555433.db2.gz WRRNJHNQQVSEBD-LDADJPATSA-N 0 0 286.330 4.585 50 30 CJEARN C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@H]1CC/C2=N\N ZINC000028296345 567088137 /nfs/dbraw/zinc/08/81/37/567088137.db2.gz OTWRKZRQJVDSJI-YPHINCNOSA-N 0 0 288.479 4.734 50 30 CJEARN Cc1ccsc1-c1nc(-c2ccc(C#N)cc2)cs1 ZINC000028334371 262371740 /nfs/dbraw/zinc/37/17/40/262371740.db2.gz YJZMPMHXIUAANI-UHFFFAOYSA-N 0 0 282.393 4.719 50 30 CJEARN Clc1ccc(-c2csc(N=NC3CCCC3)n2)cc1 ZINC000028951701 567884145 /nfs/dbraw/zinc/88/41/45/567884145.db2.gz YYTHPXHGWSAKIZ-UHFFFAOYSA-N 0 0 291.807 4.805 50 30 in-vitro CJEARN N#Cc1cccnc1SCc1ccc(Cl)cc1Cl ZINC000030822760 171624077 /nfs/dbraw/zinc/62/40/77/171624077.db2.gz UMNUUFOHTQNFSF-UHFFFAOYSA-N 0 0 295.194 4.552 50 30 CJEARN Cc1nc(N=NCc2ccc(C(C)(C)C)cc2)sc1C ZINC000031833908 567182392 /nfs/dbraw/zinc/18/23/92/567182392.db2.gz TWMNSCUKROCGEX-YVLHZVERSA-N 0 0 287.432 4.503 50 30 CJEARN Cc1cccc(CN=Nc2nc(-c3ccccc3)cs2)c1 ZINC000031854387 256842154 /nfs/dbraw/zinc/84/21/54/256842154.db2.gz JYQSWOGJLPFPLX-WQRHYEAKSA-N 0 0 293.395 4.565 50 30 CJEARN Cc1ccc(CN=Nc2nc(-c3ccccc3)cs2)cc1 ZINC000031854391 171650535 /nfs/dbraw/zinc/65/05/35/171650535.db2.gz PPHMPCRULIYQPF-WQRHYEAKSA-N 0 0 293.395 4.565 50 30 CJEARN CC(C)c1ccc(CN=Nc2nc3c(s2)CCCC3)cc1 ZINC000031854641 171650597 /nfs/dbraw/zinc/65/05/97/171650597.db2.gz MEAIEOUZDJMJRU-WQRHYEAKSA-N 0 0 299.443 4.591 50 30 CJEARN O=C(/C=C\c1ccc2ccccc2c1)c1ccccc1 ZINC000032063352 567187266 /nfs/dbraw/zinc/18/72/66/567187266.db2.gz PPOCACRLAHOHAW-QBFSEMIESA-N 0 0 258.320 4.736 50 30 CJEARN O=C(/C=C\c1cccs1)c1ccc2ccccc2c1 ZINC000032151018 566862056 /nfs/dbraw/zinc/86/20/56/566862056.db2.gz LAPXFVWYPUWTMF-KTKRTIGZSA-N 0 0 264.349 4.797 50 30 CJEARN COc1ccc(/C=C\C(=O)c2ccc3ccccc3c2)cc1 ZINC000032151181 567190361 /nfs/dbraw/zinc/19/03/61/567190361.db2.gz VZFRSPMIFYIXSS-JYRVWZFOSA-N 0 0 288.346 4.745 50 30 CJEARN N#Cc1c(N)sc(-c2ccccc2)c1-c1ccccc1 ZINC000032270168 570336902 /nfs/dbraw/zinc/33/69/02/570336902.db2.gz VYFODMBLWWGUOU-UHFFFAOYSA-N 0 0 276.364 4.536 50 30 CJEARN C/C(=N/O)c1ccc(-c2ccc(C(F)(F)F)cc2)s1 ZINC000032629232 171741101 /nfs/dbraw/zinc/74/11/01/171741101.db2.gz ZHHSYJSRXABLCB-IUXPMGMMSA-N 0 0 285.290 4.632 50 30 CJEARN 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Cc1nc(C(C)(C)C)sc1C(=O)/C=C/c1cccs1 ZINC000032915308 260146469 /nfs/dbraw/zinc/14/64/69/260146469.db2.gz JCWBMESJONZNKQ-BQYQJAHWSA-N 0 0 291.441 4.707 50 30 CJEARN c1ccc2c(c1)NC(=NC1CCCC1)C1(CCCCC1)N2 ZINC000032918772 567886382 /nfs/dbraw/zinc/88/63/82/567886382.db2.gz WKPIPJDMFAYAFR-UHFFFAOYSA-N 0 0 283.419 4.568 50 30 CJEARN O=C1c2ccccc2C/C1=C/c1ccc(C(F)(F)F)cc1 ZINC000032945427 567881250 /nfs/dbraw/zinc/88/12/50/567881250.db2.gz PMOOCLYARYYYQU-LCYFTJDESA-N 0 0 288.268 4.528 50 30 CJEARN CCCCSc1nc(-c2ccc(C)cc2)ccc1C#N ZINC000033011128 567892037 /nfs/dbraw/zinc/89/20/37/567892037.db2.gz OMXFQGBBABJRPE-UHFFFAOYSA-N 0 0 282.412 4.821 50 30 CJEARN CCCSc1nc(-c2ccc(Cl)cc2)ccc1C#N ZINC000033011163 567892127 /nfs/dbraw/zinc/89/21/27/567892127.db2.gz KMMHCZINPWXTEQ-UHFFFAOYSA-N 0 0 288.803 4.776 50 30 CJEARN C=CCSc1nc(-c2ccc(Cl)cc2)ccc1C#N ZINC000033011165 567892115 /nfs/dbraw/zinc/89/21/15/567892115.db2.gz BRYMEFCMUIDPMZ-UHFFFAOYSA-N 0 0 286.787 4.552 50 30 CJEARN 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/nfs/dbraw/zinc/28/26/73/174282673.db2.gz HTJWKOXMXAOVJP-VCHYOVAHSA-N 0 0 273.763 4.920 50 30 CJEARN Oc1ccc(Cl)cc1/C=N\c1cc(F)ccc1Cl ZINC000040477014 174282937 /nfs/dbraw/zinc/28/29/37/174282937.db2.gz DNNPCIHMWJLIAK-IDUWFGFVSA-N 0 0 284.117 4.589 50 30 CJEARN Oc1ccc(Cl)cc1/C=N\c1ccccc1C(F)(F)F ZINC000040477017 174282861 /nfs/dbraw/zinc/28/28/61/174282861.db2.gz UYZYURJVDJKVKO-UWVJOHFNSA-N 0 0 299.679 4.815 50 30 CJEARN Oc1ccc(Cl)cc1/C=N\c1ccc(C(F)(F)F)cc1 ZINC000040477019 174282711 /nfs/dbraw/zinc/28/27/11/174282711.db2.gz ZBQQFGFAAHWPSX-UWVJOHFNSA-N 0 0 299.679 4.815 50 30 CJEARN Cc1ccc(/N=C\c2cc(Cl)ccc2O)c(Cl)c1 ZINC000040477026 174282810 /nfs/dbraw/zinc/28/28/10/174282810.db2.gz XACZIIIXCVNAKA-IUXPMGMMSA-N 0 0 280.154 4.758 50 30 CJEARN CC(C)N=Nc1nc2c(cccc2-c2ccccc2)s1 ZINC000040545563 174324683 /nfs/dbraw/zinc/32/46/83/174324683.db2.gz DLPFKTAJSGWWQY-UHFFFAOYSA-N 0 0 281.384 4.771 50 30 CJEARN N#C[C@H](Cc1ccccc1Cl)c1ccccc1Cl ZINC000041414202 567891331 /nfs/dbraw/zinc/89/13/31/567891331.db2.gz LHDLGAUBHLWNFZ-LBPRGKRZSA-N 0 0 276.166 4.843 50 30 CJEARN N#C[C@@H](Cc1ccccc1Cl)c1ccccc1Cl ZINC000041414204 567891230 /nfs/dbraw/zinc/89/12/30/567891230.db2.gz LHDLGAUBHLWNFZ-GFCCVEGCSA-N 0 0 276.166 4.843 50 30 CJEARN C=C[C@@]12CC[C@@H](C(C)C)[C@@H](C1=O)[C@H]2Sc1ccccc1 ZINC000043198945 567089004 /nfs/dbraw/zinc/08/90/04/567089004.db2.gz KINHHEWXYBQCNB-CWLKWCNXSA-N 0 0 286.440 4.585 50 30 CJEARN C=C[C@@]12CC[C@H](C(C)C)[C@@H](C1=O)[C@H]2Sc1ccccc1 ZINC000043198946 567087118 /nfs/dbraw/zinc/08/71/18/567087118.db2.gz KINHHEWXYBQCNB-CYGHRXIMSA-N 0 0 286.440 4.585 50 30 CJEARN C=C(Br)Cc1ccc(Oc2ccccc2)cc1 ZINC000043208778 570331158 /nfs/dbraw/zinc/33/11/58/570331158.db2.gz CEJDBRQLOGLXKT-UHFFFAOYSA-N 0 0 289.172 4.930 50 30 CJEARN N#Cc1cc2cc(C#N)c3ccccc3c2c2ccccc12 ZINC000043214956 328754026 /nfs/dbraw/zinc/75/40/26/328754026.db2.gz ZBCAJDFBOBWKCS-UHFFFAOYSA-N 0 0 278.314 4.890 50 30 CJEARN CCCCCCCCn1sc(Cl)c(Cl)c1=O ZINC000043352139 175020430 /nfs/dbraw/zinc/02/04/30/175020430.db2.gz PORQOHRXAJJKGK-UHFFFAOYSA-N 0 0 282.236 4.577 50 30 in-vitro CJEARN C=CCSc1ncc(-c2ccccc2)n1-c1ccccc1 ZINC000044085298 519083785 /nfs/dbraw/zinc/08/37/85/519083785.db2.gz JHDZPSYWIYFAPO-UHFFFAOYSA-N 0 0 292.407 4.817 50 30 CJEARN SCCCCCCCCCCCn1cccc1 ZINC000044831066 570235949 /nfs/dbraw/zinc/23/59/49/570235949.db2.gz JJDNIFVXOIKYCT-UHFFFAOYSA-N 0 0 253.455 4.929 50 30 CJEARN Cc1cccc(Cl)c1/N=C/c1cc(Cl)ccc1O ZINC000044835787 175262295 /nfs/dbraw/zinc/26/22/95/175262295.db2.gz AUVYUTYJGJHVOZ-CAOOACKPSA-N 0 0 280.154 4.758 50 30 CJEARN Cc1cc(/N=C/c2cc(Cl)ccc2O)ccc1Cl ZINC000044835801 175262592 /nfs/dbraw/zinc/26/25/92/175262592.db2.gz HNLYSCLIDPSAHP-CAOOACKPSA-N 0 0 280.154 4.758 50 30 CJEARN CCOc1cccc(/C=N/c2cccc(C(C)C)c2)c1O ZINC000044835966 567946071 /nfs/dbraw/zinc/94/60/71/567946071.db2.gz MYZYCQFAQDPMGS-XDHOZWIPSA-N 0 0 283.371 4.665 50 30 CJEARN CCOc1cccc(/C=N/c2ccc(C(C)C)cc2)c1O ZINC000044835969 567945961 /nfs/dbraw/zinc/94/59/61/567945961.db2.gz ZQUXXOSVOFZRJE-XDHOZWIPSA-N 0 0 283.371 4.665 50 30 CJEARN CCCCc1ccc(/N=C/c2cccc(OCC)c2O)cc1 ZINC000044835972 567945988 /nfs/dbraw/zinc/94/59/88/567945988.db2.gz HOBKEKDRYWXYKD-XSFVSMFZSA-N 0 0 297.398 4.884 50 30 CJEARN CCOc1cccc(/C=N/c2c(C)cccc2Cl)c1O ZINC000044836041 567946159 /nfs/dbraw/zinc/94/61/59/567946159.db2.gz FVPQPQUEQGAODE-VCHYOVAHSA-N 0 0 289.762 4.503 50 30 CJEARN Cc1ccc(C(=O)C=CNc2cccc(Cl)c2)c(C)c1 ZINC000044842320 567946040 /nfs/dbraw/zinc/94/60/40/567946040.db2.gz ALEJNOMPZOWMQF-CMDGGOBGSA-N 0 0 285.774 4.765 50 30 CJEARN CCCCOc1ccc(C(=O)C=CNc2ccccc2)cc1 ZINC000044842868 567946090 /nfs/dbraw/zinc/94/60/90/567946090.db2.gz VZOHGHIVHDSUIE-BUHFOSPRSA-N 0 0 295.382 4.674 50 30 CJEARN Cc1ccc(NC=CC(=O)c2ccc(C)c(C)c2)cc1C ZINC000044843834 567946172 /nfs/dbraw/zinc/94/61/72/567946172.db2.gz GIBVOUWJSUXQEQ-MDZDMXLPSA-N 0 0 279.383 4.729 50 30 CJEARN CCc1ccccc1NC=CC(=O)c1ccc(C)c(C)c1 ZINC000044843844 567946074 /nfs/dbraw/zinc/94/60/74/567946074.db2.gz IBFZAPCVXNBNMC-VAWYXSNFSA-N 0 0 279.383 4.674 50 30 CJEARN CCc1cccc(NC=CC(=O)c2ccc(C)c(C)c2)c1 ZINC000044843848 567945942 /nfs/dbraw/zinc/94/59/42/567945942.db2.gz UUBXYVVZUPYNJA-ZHACJKMWSA-N 0 0 279.383 4.674 50 30 CJEARN Cc1ccc(C(=O)C=CNc2cccc(C)c2C)cc1C ZINC000044843868 567946166 /nfs/dbraw/zinc/94/61/66/567946166.db2.gz ZWDXMVVEPCPGLN-ZHACJKMWSA-N 0 0 279.383 4.729 50 30 CJEARN Cc1ccc(C)c(NC=CC(=O)c2ccc(C)c(C)c2)c1 ZINC000044843872 567945990 /nfs/dbraw/zinc/94/59/90/567945990.db2.gz DYBQVECRABFYFZ-MDZDMXLPSA-N 0 0 279.383 4.729 50 30 CJEARN Cc1ccc(C(=O)C=CNc2c(C)cccc2C)cc1C ZINC000044843877 567946013 /nfs/dbraw/zinc/94/60/13/567946013.db2.gz KPWHFGYLLUNAMR-ZHACJKMWSA-N 0 0 279.383 4.729 50 30 CJEARN CCOc1ccccc1NC=CC(=O)c1ccc(C)c(C)c1 ZINC000044843912 567946042 /nfs/dbraw/zinc/94/60/42/567946042.db2.gz VGVCXWLXAFIIPU-VAWYXSNFSA-N 0 0 295.382 4.511 50 30 CJEARN CCOc1ccc(NC=CC(=O)c2ccc(C)c(C)c2)cc1 ZINC000044843917 567945992 /nfs/dbraw/zinc/94/59/92/567945992.db2.gz MRDBPRLQFZYFJM-VAWYXSNFSA-N 0 0 295.382 4.511 50 30 CJEARN CSc1cccc(NC=CC(=O)c2ccc(C)c(C)c2)c1 ZINC000044843936 567945979 /nfs/dbraw/zinc/94/59/79/567945979.db2.gz MQDVHIXWWOKPSK-MDZDMXLPSA-N 0 0 297.423 4.834 50 30 CJEARN Cc1ccc(C(=O)C=CNc2ccccc2Cl)cc1C ZINC000044844062 567946041 /nfs/dbraw/zinc/94/60/41/567946041.db2.gz CMOOSHXJJPLVOT-MDZDMXLPSA-N 0 0 285.774 4.765 50 30 CJEARN Cc1ccc(C(=O)C=CNc2cccc(Cl)c2)cc1C ZINC000044844067 567946174 /nfs/dbraw/zinc/94/61/74/567946174.db2.gz RZWKYWNROGMDPL-CMDGGOBGSA-N 0 0 285.774 4.765 50 30 CJEARN Cc1ccc(C(=O)C=CNc2ccc(Cl)cc2)cc1C ZINC000044844072 567946109 /nfs/dbraw/zinc/94/61/09/567946109.db2.gz MEEMABUSMXBOTG-MDZDMXLPSA-N 0 0 285.774 4.765 50 30 CJEARN Cc1ccc(NC=CC(=O)c2ccc(C)c(C)c2)c(F)c1 ZINC000044844170 567946066 /nfs/dbraw/zinc/94/60/66/567946066.db2.gz MYBQVMBNKXSTDE-CMDGGOBGSA-N 0 0 283.346 4.559 50 30 CJEARN Cc1ccc(C(=O)C=CNc2ccc(C)c(F)c2)cc1C ZINC000044844175 567946094 /nfs/dbraw/zinc/94/60/94/567946094.db2.gz LAZGRXCFTOGTLS-CMDGGOBGSA-N 0 0 283.346 4.559 50 30 CJEARN Cc1ccc(C(=O)C=CNc2ccc(F)cc2C)cc1C ZINC000044844180 567946005 /nfs/dbraw/zinc/94/60/05/567946005.db2.gz BECJMWNJTXDRJX-CMDGGOBGSA-N 0 0 283.346 4.559 50 30 CJEARN Cc1ccc(C(=O)C=CNc2cc(F)ccc2C)cc1C ZINC000044844184 567946053 /nfs/dbraw/zinc/94/60/53/567946053.db2.gz UAEYNTUVYSFMMO-CMDGGOBGSA-N 0 0 283.346 4.559 50 30 CJEARN Cc1ccc(C(=O)C=CNc2ccc(F)c(C)c2)cc1C ZINC000044844214 567946168 /nfs/dbraw/zinc/94/61/68/567946168.db2.gz KOQDYCWBYFSDCN-CMDGGOBGSA-N 0 0 283.346 4.559 50 30 CJEARN CSc1ccc(NC=CC(=O)c2ccc(C)c(C)c2)cc1 ZINC000044844278 567946098 /nfs/dbraw/zinc/94/60/98/567946098.db2.gz OWGDZNLVZMOMER-ZHACJKMWSA-N 0 0 297.423 4.834 50 30 CJEARN Cc1ccc(F)c(NC=CC(=O)c2ccc(C)c(C)c2)c1 ZINC000044844282 567946085 /nfs/dbraw/zinc/94/60/85/567946085.db2.gz DCHRODBSOQVNFJ-CMDGGOBGSA-N 0 0 283.346 4.559 50 30 CJEARN Cc1ccc(C(=O)C=CNc2cccc(F)c2C)cc1C ZINC000044844299 567946001 /nfs/dbraw/zinc/94/60/01/567946001.db2.gz PZBGEFNBCYHHSA-MDZDMXLPSA-N 0 0 283.346 4.559 50 30 CJEARN Cc1ccc(C)c(C(=O)C=CNc2ccc(C)c(C)c2)c1 ZINC000044844318 567946069 /nfs/dbraw/zinc/94/60/69/567946069.db2.gz WUKXXRBDOPZGDG-MDZDMXLPSA-N 0 0 279.383 4.729 50 30 CJEARN Cc1ccc(C)c(C(=O)C=CNc2cc(C)cc(C)c2)c1 ZINC000044844323 567946152 /nfs/dbraw/zinc/94/61/52/567946152.db2.gz LJCDVEUEQZLMGP-BQYQJAHWSA-N 0 0 279.383 4.729 50 30 CJEARN CCc1ccccc1NC=CC(=O)c1cc(C)ccc1C ZINC000044844333 567946065 /nfs/dbraw/zinc/94/60/65/567946065.db2.gz PPQBBZQOWHSSIS-VAWYXSNFSA-N 0 0 279.383 4.674 50 30 CJEARN CCc1ccc(NC=CC(=O)c2cc(C)ccc2C)cc1 ZINC000044844338 567946118 /nfs/dbraw/zinc/94/61/18/567946118.db2.gz MSCXFBYQIAXRAQ-VAWYXSNFSA-N 0 0 279.383 4.674 50 30 CJEARN Cc1ccc(C)c(C(=O)C=CNc2cccc(C)c2C)c1 ZINC000044844353 567946135 /nfs/dbraw/zinc/94/61/35/567946135.db2.gz QGEYVBYKWFSVTA-ZHACJKMWSA-N 0 0 279.383 4.729 50 30 CJEARN Cc1ccc(NC=CC(=O)c2cc(C)ccc2C)c(C)c1 ZINC000044844358 567945955 /nfs/dbraw/zinc/94/59/55/567945955.db2.gz JNGXQBBKNSWWEP-MDZDMXLPSA-N 0 0 279.383 4.729 50 30 CJEARN Cc1ccc(C)c(NC=CC(=O)c2cc(C)ccc2C)c1 ZINC000044844363 567946051 /nfs/dbraw/zinc/94/60/51/567946051.db2.gz XJOPLPADVNOHMV-MDZDMXLPSA-N 0 0 279.383 4.729 50 30 CJEARN Cc1ccc(C)c(C(=O)C=CNc2c(C)cccc2C)c1 ZINC000044844367 567945964 /nfs/dbraw/zinc/94/59/64/567945964.db2.gz HRGHPOGVLQBIPF-ZHACJKMWSA-N 0 0 279.383 4.729 50 30 CJEARN CCOc1ccc(NC=CC(=O)c2cc(C)ccc2C)cc1 ZINC000044844391 567946043 /nfs/dbraw/zinc/94/60/43/567946043.db2.gz ZAXHFNFOHSWNKJ-VAWYXSNFSA-N 0 0 295.382 4.511 50 30 CJEARN Cc1ccc(C)c(C(=O)C=CNc2ccc(Cl)cc2)c1 ZINC000044844508 567946086 /nfs/dbraw/zinc/94/60/86/567946086.db2.gz YZKOUPAESAHMAK-MDZDMXLPSA-N 0 0 285.774 4.765 50 30 CJEARN Cc1ccc(NC=CC(=O)c2cc(C)ccc2C)c(F)c1 ZINC000044844573 567946061 /nfs/dbraw/zinc/94/60/61/567946061.db2.gz FTLFDAGJCOMCJD-CMDGGOBGSA-N 0 0 283.346 4.559 50 30 CJEARN Cc1ccc(C)c(C(=O)C=CNc2ccc(C)c(F)c2)c1 ZINC000044844578 567945975 /nfs/dbraw/zinc/94/59/75/567945975.db2.gz RGGVAIZVUVGSRD-CMDGGOBGSA-N 0 0 283.346 4.559 50 30 CJEARN Cc1ccc(C)c(C(=O)C=CNc2ccc(F)cc2C)c1 ZINC000044844583 567946087 /nfs/dbraw/zinc/94/60/87/567946087.db2.gz CXRSUBVECGMBKC-CMDGGOBGSA-N 0 0 283.346 4.559 50 30 CJEARN CSc1ccc(NC=CC(=O)c2cc(C)ccc2C)cc1 ZINC000044844653 567946062 /nfs/dbraw/zinc/94/60/62/567946062.db2.gz DTOWATHTCABPCK-ZHACJKMWSA-N 0 0 297.423 4.834 50 30 CJEARN Cc1ccc(F)c(NC=CC(=O)c2cc(C)ccc2C)c1 ZINC000044844658 567945996 /nfs/dbraw/zinc/94/59/96/567945996.db2.gz NPEZRPREVYCBRX-CMDGGOBGSA-N 0 0 283.346 4.559 50 30 CJEARN Cc1ccc(C)c(C(=O)C=CNc2cccc(F)c2C)c1 ZINC000044844667 567946034 /nfs/dbraw/zinc/94/60/34/567946034.db2.gz CWSFTSKZAFLYTI-MDZDMXLPSA-N 0 0 283.346 4.559 50 30 CJEARN Cc1c(Cl)cccc1/N=C/c1cc(Cl)ccc1O ZINC000044932713 175280816 /nfs/dbraw/zinc/28/08/16/175280816.db2.gz PAGGCJVGBDAHSN-CAOOACKPSA-N 0 0 280.154 4.758 50 30 CJEARN CC(C)=NOCCN1c2ccccc2Sc2ccccc21 ZINC000045069044 566917399 /nfs/dbraw/zinc/91/73/99/566917399.db2.gz KGCZKMUBAZPPAW-UHFFFAOYSA-N 0 0 298.411 4.702 50 30 CJEARN C=C1CCCCCC[C@@H]1OC(=O)Nc1ccccc1 ZINC000045070373 175301348 /nfs/dbraw/zinc/30/13/48/175301348.db2.gz XMJGFQZVJDJSKO-HNNXBMFYSA-N 0 0 259.349 4.514 50 30 CJEARN C=C1CCCCCC[C@H]1OC(=O)Nc1ccccc1 ZINC000045070376 175301379 /nfs/dbraw/zinc/30/13/79/175301379.db2.gz XMJGFQZVJDJSKO-OAHLLOKOSA-N 0 0 259.349 4.514 50 30 CJEARN C=CC[C@]1(Cc2ccccc2)C(C)=NN=C1c1ccccc1 ZINC000045071049 175301289 /nfs/dbraw/zinc/30/12/89/175301289.db2.gz RNJULHSAYTYWLI-FQEVSTJZSA-N 0 0 288.394 4.670 50 30 CJEARN C=CC[C@@]1(Cc2ccccc2)C(C)=NN=C1c1ccccc1 ZINC000045071051 175301405 /nfs/dbraw/zinc/30/14/05/175301405.db2.gz RNJULHSAYTYWLI-HXUWFJFHSA-N 0 0 288.394 4.670 50 30 CJEARN N#C[C@H](OCc1ccccc1)c1ccc2ccccc2c1 ZINC000045074643 175303118 /nfs/dbraw/zinc/30/31/18/175303118.db2.gz SLMXQIWKVZNVSR-IBGZPJMESA-N 0 0 273.335 4.621 50 30 CJEARN N#C[C@@H](OCc1ccccc1)c1ccc2ccccc2c1 ZINC000045074644 175303182 /nfs/dbraw/zinc/30/31/82/175303182.db2.gz SLMXQIWKVZNVSR-LJQANCHMSA-N 0 0 273.335 4.621 50 30 CJEARN c1ccc2c(c1)NC(=NC1CCCC1)C1(CCCCCC1)N2 ZINC000046153027 570407637 /nfs/dbraw/zinc/40/76/37/570407637.db2.gz WLAMMNNFKVEFNK-UHFFFAOYSA-N 0 0 297.446 4.958 50 30 CJEARN Cc1ccc(C(=O)/C=C/C(Cl)=C/c2ccccc2)o1 ZINC000048311318 567946361 /nfs/dbraw/zinc/94/63/61/567946361.db2.gz ZPNUKXRNQXMBBP-LSHJULRISA-N 0 0 272.731 4.607 50 30 CJEARN C(=N/c1csc(-c2ccccc2)n1)\c1ccccc1 ZINC000048524557 567892763 /nfs/dbraw/zinc/89/27/63/567892763.db2.gz IIGVTEMOQJLXHO-GZTJUZNOSA-N 0 0 264.353 4.561 50 30 CJEARN CC#CCCCCCCCC(=O)Nc1ccc(C)cc1 ZINC000048534334 567091342 /nfs/dbraw/zinc/09/13/42/567091342.db2.gz MCAPJXVOHNZLPE-UHFFFAOYSA-N 0 0 271.404 4.688 50 30 CJEARN Cc1ccc(/C=C2/Cc3c(cccc3Cl)C2=O)s1 ZINC000049372158 570300358 /nfs/dbraw/zinc/30/03/58/570300358.db2.gz APTFWWQINZZUMK-YFHOEESVSA-N 0 0 274.772 4.532 50 30 CJEARN CCCCCCCCCCn1c2ccccc2nc1CO ZINC000050704856 520028090 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291.329 4.606 50 30 CJEARN Cc1ccc2ncc(C#N)c(Nc3cccc(Cl)c3)c2c1 ZINC000064438623 566976675 /nfs/dbraw/zinc/97/66/75/566976675.db2.gz SXFCRRPTMFAFQN-UHFFFAOYSA-N 0 0 293.757 4.812 50 30 CJEARN CCc1cccc(Nc2c(C#N)cnc3ccc(C)cc32)c1 ZINC000064438629 566977269 /nfs/dbraw/zinc/97/72/69/566977269.db2.gz BNVMUZHWEORDDI-UHFFFAOYSA-N 0 0 287.366 4.721 50 30 CJEARN N#Cc1cnc2ccc(F)cc2c1Nc1ccc(Cl)cc1 ZINC000064438639 175691018 /nfs/dbraw/zinc/69/10/18/175691018.db2.gz MEUFVCGMWZEYJM-UHFFFAOYSA-N 0 0 297.720 4.643 50 30 CJEARN Cc1ccc(Nc2c(C#N)cnc3ccc(F)cc32)cc1C ZINC000064438644 566976096 /nfs/dbraw/zinc/97/60/96/566976096.db2.gz AFAARRVTPPODDF-UHFFFAOYSA-N 0 0 291.329 4.606 50 30 CJEARN Cc1cc(C)cc(Nc2c(C#N)cnc3ccc(F)cc32)c1 ZINC000064438645 566977627 /nfs/dbraw/zinc/97/76/27/566977627.db2.gz SWXAMSWXHFNMHR-UHFFFAOYSA-N 0 0 291.329 4.606 50 30 CJEARN N#Cc1cnc2ccc(F)cc2c1Nc1cccc(Cl)c1 ZINC000064438647 566976499 /nfs/dbraw/zinc/97/64/99/566976499.db2.gz CLPFCDSAZJEOSO-UHFFFAOYSA-N 0 0 297.720 4.643 50 30 CJEARN CCc1cccc(Nc2c(C#N)cnc3ccc(F)cc32)c1 ZINC000064438656 175691227 /nfs/dbraw/zinc/69/12/27/175691227.db2.gz JUTXLBIAOLMSFC-UHFFFAOYSA-N 0 0 291.329 4.552 50 30 CJEARN CCc1ccc(Nc2c(C#N)cnc3ccc(F)cc32)cc1 ZINC000064438657 175691138 /nfs/dbraw/zinc/69/11/38/175691138.db2.gz VWPSYLIFWXUTFC-UHFFFAOYSA-N 0 0 291.329 4.552 50 30 CJEARN N#Cc1cnc2ccc(Cl)cc2c1Nc1ccccc1 ZINC000064438666 566977436 /nfs/dbraw/zinc/97/74/36/566977436.db2.gz RAMITPHRPHBNBA-UHFFFAOYSA-N 0 0 279.730 4.503 50 30 CJEARN N#Cc1cnc2ccc(Cl)cc2c1Nc1ccc(F)cc1 ZINC000064438667 566976762 /nfs/dbraw/zinc/97/67/62/566976762.db2.gz KHJUHDXXNYTWNO-UHFFFAOYSA-N 0 0 297.720 4.643 50 30 CJEARN Cc1cccc(Nc2c(C#N)cnc3ccc(Cl)cc32)c1 ZINC000064438671 566976040 /nfs/dbraw/zinc/97/60/40/566976040.db2.gz PWUJYUOTGDQDMK-UHFFFAOYSA-N 0 0 293.757 4.812 50 30 CJEARN Cc1ccc(Nc2c(C#N)cnc3ccc(Cl)cc32)cc1 ZINC000064438672 566977137 /nfs/dbraw/zinc/97/71/37/566977137.db2.gz NTEZRKKOKCIWHG-UHFFFAOYSA-N 0 0 293.757 4.812 50 30 CJEARN CCc1ccc2ncc(C#N)c(Nc3cccc(F)c3)c2c1 ZINC000064438734 566977028 /nfs/dbraw/zinc/97/70/28/566977028.db2.gz WCGZKPCLMFTXTH-UHFFFAOYSA-N 0 0 291.329 4.552 50 30 CJEARN CCc1ccc2ncc(C#N)c(Nc3ccc(F)cc3)c2c1 ZINC000064438735 566977697 /nfs/dbraw/zinc/97/76/97/566977697.db2.gz LGPWTOBJDBAAGT-UHFFFAOYSA-N 0 0 291.329 4.552 50 30 CJEARN CCc1ccc2ncc(C#N)c(Nc3cccc(C)c3)c2c1 ZINC000064438740 175691173 /nfs/dbraw/zinc/69/11/73/175691173.db2.gz OYJWOYANLWLFPM-UHFFFAOYSA-N 0 0 287.366 4.721 50 30 CJEARN CCc1ccc2ncc(C#N)c(Nc3ccc(C)cc3)c2c1 ZINC000064438741 566976936 /nfs/dbraw/zinc/97/69/36/566976936.db2.gz RUUPEFYDIAOGKN-UHFFFAOYSA-N 0 0 287.366 4.721 50 30 CJEARN N#Cc1cnc2c(F)cccc2c1Nc1ccc(Cl)cc1 ZINC000064438802 566977468 /nfs/dbraw/zinc/97/74/68/566977468.db2.gz RHSDIIFXXPYACQ-UHFFFAOYSA-N 0 0 297.720 4.643 50 30 CJEARN Cc1ccc(Nc2c(C#N)cnc3c(F)cccc32)cc1C ZINC000064438807 566977239 /nfs/dbraw/zinc/97/72/39/566977239.db2.gz PXIIPUYUAXAONF-UHFFFAOYSA-N 0 0 291.329 4.606 50 30 CJEARN CCc1cccc(Nc2c(C#N)cnc3c(F)cccc32)c1 ZINC000064438813 566976155 /nfs/dbraw/zinc/97/61/55/566976155.db2.gz ZVRGHHJSVGYEHX-UHFFFAOYSA-N 0 0 291.329 4.552 50 30 CJEARN CCc1ccc(Nc2c(C#N)cnc3c(F)cccc32)cc1 ZINC000064438814 175691511 /nfs/dbraw/zinc/69/15/11/175691511.db2.gz UXZSOLHYHJLKBT-UHFFFAOYSA-N 0 0 291.329 4.552 50 30 CJEARN CCCCCCCCCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000064858458 566913755 /nfs/dbraw/zinc/91/37/55/566913755.db2.gz OYQMGBPTCMSMAD-UHFFFAOYSA-N 0 0 292.379 4.674 50 30 in-vitro CJEARN Fc1c(Cl)ccc(C(F)(F)F)c1C(F)(F)F ZINC000066330471 567899798 /nfs/dbraw/zinc/89/97/98/567899798.db2.gz RSGXVUJZLLOLMX-UHFFFAOYSA-N 0 0 266.543 4.517 50 30 CJEARN Fc1c(Cl)cc(C(F)(F)F)cc1CC(F)(F)F ZINC000066330474 567899793 /nfs/dbraw/zinc/89/97/93/567899793.db2.gz ZIDUKYNROUJZMO-UHFFFAOYSA-N 0 0 280.570 4.603 50 30 CJEARN Fc1c(Cl)cc(C(F)(F)F)cc1C(F)(F)F ZINC000066330476 567899906 /nfs/dbraw/zinc/89/99/06/567899906.db2.gz UHSWOMNFWAWIOX-UHFFFAOYSA-N 0 0 266.543 4.517 50 30 CJEARN CCCCCCCCCc1cc(=O)c2ccccc2n1C ZINC000067903300 520030891 /nfs/dbraw/zinc/03/08/91/520030891.db2.gz XIGBBPQAXHSVSN-UHFFFAOYSA-N 0 0 285.431 4.832 50 30 endogenous,in-man CJEARN CCCCCCCCCCCCN1C[C@H](C)OC1=S ZINC000068564799 567901051 /nfs/dbraw/zinc/90/10/51/567901051.db2.gz IVMJRVQLLHOXMV-HNNXBMFYSA-N 0 0 285.497 4.913 50 30 CJEARN CCCCCCCCCCCCN1C[C@@H](C)OC1=S ZINC000068564802 520008493 /nfs/dbraw/zinc/00/84/93/520008493.db2.gz IVMJRVQLLHOXMV-OAHLLOKOSA-N 0 0 285.497 4.913 50 30 CJEARN CCCCCCCCCCCCN1C[C@H](C)OC1=O ZINC000068564804 567901095 /nfs/dbraw/zinc/90/10/95/567901095.db2.gz UPQSLAFCPABUPC-HNNXBMFYSA-N 0 0 269.429 4.748 50 30 CJEARN CCCCCCCCCCCCN1C[C@@H](C)OC1=O ZINC000068564809 567901071 /nfs/dbraw/zinc/90/10/71/567901071.db2.gz UPQSLAFCPABUPC-OAHLLOKOSA-N 0 0 269.429 4.748 50 30 CJEARN C/C1=C/C=C/C2=CC=CC=C(/C=C/C=C(/C)C#CC#C1)C2 ZINC000068564967 518478617 /nfs/dbraw/zinc/47/86/17/518478617.db2.gz GUEZHIWHTOQNTO-ZBHVAAGUSA-N 0 0 270.375 4.825 50 30 CJEARN O=C(C=C1SCCCS1)/C=C/C=C/c1ccccc1 ZINC000068590845 567900937 /nfs/dbraw/zinc/90/09/37/567900937.db2.gz YWXBEOWJTKORLM-LUZURFALSA-N 0 0 288.437 4.537 50 30 CJEARN CON=C(c1cc2ccccc2o1)c1cc2ccccc2o1 ZINC000068603846 567901233 /nfs/dbraw/zinc/90/12/33/567901233.db2.gz BESAPYUMFBSTSE-UHFFFAOYSA-N 0 0 291.306 4.578 50 30 CJEARN Cc1cc(C)cc(CSCc2ccc(C#N)cc2)c1 ZINC000069599693 570402210 /nfs/dbraw/zinc/40/22/10/570402210.db2.gz RKWYAKOOZMZNJR-UHFFFAOYSA-N 0 0 267.397 4.609 50 30 CJEARN C=C(Cl)CSc1nc2c(s1)CCc1ccccc1-2 ZINC000071772533 570236988 /nfs/dbraw/zinc/23/69/88/570236988.db2.gz ZYIGZXSVJIQGOE-UHFFFAOYSA-N 0 0 293.844 4.753 50 30 CJEARN FC(F)(F)c1cccc(NN=C(Cl)c2ccccc2)c1 ZINC000071772773 184575795 /nfs/dbraw/zinc/57/57/95/184575795.db2.gz AUOQDJYTOOKJCN-MOSHPQCFSA-N 0 0 298.695 4.718 50 30 CJEARN CC[C@@H](c1ccc(OC)cc1)[C@@H](C#N)c1ccc(OC)cc1 ZINC000071772903 567902270 /nfs/dbraw/zinc/90/22/70/567902270.db2.gz JHXQMIVRDWRWDV-OALUTQOASA-N 0 0 295.382 4.505 50 30 CJEARN CC[C@H](c1ccc(OC)cc1)[C@@H](C#N)c1ccc(OC)cc1 ZINC000071772904 567948271 /nfs/dbraw/zinc/94/82/71/567948271.db2.gz JHXQMIVRDWRWDV-MOPGFXCFSA-N 0 0 295.382 4.505 50 30 CJEARN CC[C@@H](c1ccc(OC)cc1)[C@H](C#N)c1ccc(OC)cc1 ZINC000071772905 567902169 /nfs/dbraw/zinc/90/21/69/567902169.db2.gz JHXQMIVRDWRWDV-RBUKOAKNSA-N 0 0 295.382 4.505 50 30 CJEARN CC[C@H](c1ccc(OC)cc1)[C@H](C#N)c1ccc(OC)cc1 ZINC000071772906 567902218 /nfs/dbraw/zinc/90/22/18/567902218.db2.gz JHXQMIVRDWRWDV-RTBURBONSA-N 0 0 295.382 4.505 50 30 CJEARN C#CC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000071782695 566866009 /nfs/dbraw/zinc/86/60/09/566866009.db2.gz AMZSHJIXZCGCEX-UHFFFAOYSA-N 0 0 268.359 4.654 50 30 CJEARN CCCCS/C=C1/C[C@@H]2[C@H](C1=O)[C@H](C)CC2(C)C ZINC000071786130 328755030 /nfs/dbraw/zinc/75/50/30/328755030.db2.gz PHDZRBFZRPOVMG-TVUMLFMGSA-N 0 0 266.450 4.675 50 30 CJEARN CCCCS/C=C1\C[C@@H]2[C@H](C1=O)[C@H](C)CC2(C)C ZINC000071786131 328754983 /nfs/dbraw/zinc/75/49/83/328754983.db2.gz PHDZRBFZRPOVMG-UZYPXAJGSA-N 0 0 266.450 4.675 50 30 CJEARN CCCCS/C=C1/C(=O)[C@@H]2[C@H](C)CC[C@@H]2C1(C)C ZINC000071786135 328754967 /nfs/dbraw/zinc/75/49/67/328754967.db2.gz CCSSNXSTPULFHY-ICAXDFQFSA-N 0 0 266.450 4.675 50 30 CJEARN CCCCS/C=C1\C(=O)[C@@H]2[C@H](C)CC[C@@H]2C1(C)C ZINC000071786136 328754900 /nfs/dbraw/zinc/75/49/00/328754900.db2.gz CCSSNXSTPULFHY-IYRNGGTJSA-N 0 0 266.450 4.675 50 30 CJEARN CCCCS/C=C1/C[C@H]2[C@@H](C1=O)[C@@H](C)CC2(C)C ZINC000071786171 328754903 /nfs/dbraw/zinc/75/49/03/328754903.db2.gz PHDZRBFZRPOVMG-FICSEALWSA-N 0 0 266.450 4.675 50 30 CJEARN C=C(C)CC[C@@H]1[C@@H](C)CCC2=CC(=O)[C@H](C)C[C@]21C ZINC000071786251 567948188 /nfs/dbraw/zinc/94/81/88/567948188.db2.gz CMYZHIDBOBLSRS-GARXJVFOSA-N 0 0 260.421 4.930 50 30 CJEARN C=C(C)CC[C@@H]1[C@@H](C)CCC2=CC(=O)[C@@H](C)C[C@]21C ZINC000071786252 328755037 /nfs/dbraw/zinc/75/50/37/328755037.db2.gz CMYZHIDBOBLSRS-KJGCVMFHSA-N 0 0 260.421 4.930 50 30 CJEARN CC1(C)C[C@@]2(C)CCC(=O)[C@@]23[C@@H]1CC[C@]3(C)CCCC=O ZINC000071786444 566916458 /nfs/dbraw/zinc/91/64/58/566916458.db2.gz NSYVYPBJTZLKJT-ZWQIFLOQSA-N 0 0 290.447 4.557 50 30 CJEARN CC1(C)C[C@@]2(C)CC(=O)C3=CCCC[C@@]4(C)CC[C@H]1[C@]324 ZINC000071786445 566917787 /nfs/dbraw/zinc/91/77/87/566917787.db2.gz JDNOOUPSJSUQIK-LULLPPNCSA-N 0 0 272.432 4.908 50 30 CJEARN CC1(C)C[C@@]2(C)CC=C[C@@]23[C@@H]1CC[C@]3(C#N)CCCC=O ZINC000071786447 328755025 /nfs/dbraw/zinc/75/50/25/328755025.db2.gz VTALQVQFXWQVHD-OQIJWPOYSA-N 0 0 285.431 4.658 50 30 CJEARN C=C(Br)Cc1ccc(CCCCC)cc1 ZINC000071795066 176264672 /nfs/dbraw/zinc/26/46/72/176264672.db2.gz VVFUWUIIUZIAHB-UHFFFAOYSA-N 0 0 267.210 4.870 50 30 CJEARN C=C(Br)CCc1ccc(C(C)(C)C)cc1 ZINC000071795080 176264442 /nfs/dbraw/zinc/26/44/42/176264442.db2.gz ALJUTBMQNVOUOX-UHFFFAOYSA-N 0 0 267.210 4.825 50 30 CJEARN C=C(Br)CCc1ccc(Cl)cc1Cl ZINC000071795090 176264636 /nfs/dbraw/zinc/26/46/36/176264636.db2.gz YMWJRWMUFWJFOX-UHFFFAOYSA-N 0 0 279.992 4.835 50 30 CJEARN C=C(Br)CCc1ccc(C(F)(F)F)cc1 ZINC000071795139 176264752 /nfs/dbraw/zinc/26/47/52/176264752.db2.gz PCMAQLNOGFQDMN-UHFFFAOYSA-N 0 0 279.099 4.547 50 30 CJEARN C=C(Br)Cc1ccc(-c2ccccc2)cc1 ZINC000071795153 176264577 /nfs/dbraw/zinc/26/45/77/176264577.db2.gz VRVKWVIFXGPTPE-UHFFFAOYSA-N 0 0 273.173 4.805 50 30 CJEARN C=C(Br)Cc1ccccc1-c1ccccc1 ZINC000071795155 176264656 /nfs/dbraw/zinc/26/46/56/176264656.db2.gz ZGGZBAGBWXRRGU-UHFFFAOYSA-N 0 0 273.173 4.805 50 30 CJEARN C=C(Br)CCc1cccc(C(F)(F)F)c1 ZINC000071795159 176264290 /nfs/dbraw/zinc/26/42/90/176264290.db2.gz GAGBCHBDJZFCLT-UHFFFAOYSA-N 0 0 279.099 4.547 50 30 CJEARN C=C(Br)Cc1c(C)c(C)c(C)c(C)c1C ZINC000071795193 176264427 /nfs/dbraw/zinc/26/44/27/176264427.db2.gz HYZHYGXFWMJJCY-UHFFFAOYSA-N 0 0 267.210 4.680 50 30 CJEARN C=C(Br)CCc1cc(Cl)cc(Cl)c1 ZINC000071795241 176264513 /nfs/dbraw/zinc/26/45/13/176264513.db2.gz LGHIFBLGZHBYIF-UHFFFAOYSA-N 0 0 279.992 4.835 50 30 CJEARN C=C(Br)CCc1ccc(Cl)c(Cl)c1 ZINC000071795243 176264600 /nfs/dbraw/zinc/26/46/00/176264600.db2.gz OFHPJVKRQXXHEM-UHFFFAOYSA-N 0 0 279.992 4.835 50 30 CJEARN C=C(Br)CCc1cc(Cl)ccc1Cl ZINC000071795255 176264571 /nfs/dbraw/zinc/26/45/71/176264571.db2.gz IPVJDBRZQUAMSH-UHFFFAOYSA-N 0 0 279.992 4.835 50 30 CJEARN C=C(Br)CCc1c(Cl)cccc1Cl ZINC000071795260 176264593 /nfs/dbraw/zinc/26/45/93/176264593.db2.gz ZGYNVCNRSLOMBF-UHFFFAOYSA-N 0 0 279.992 4.835 50 30 CJEARN C=C(Br)CCc1ccc2ccccc2c1 ZINC000071795298 176264434 /nfs/dbraw/zinc/26/44/34/176264434.db2.gz OZCUKRUVVLKSAD-UHFFFAOYSA-N 0 0 261.162 4.681 50 30 CJEARN C[C@@]12CCC[C@@H]1[C@H]1CCC3=CC(=O)CC[C@]3(C)[C@@H]1CC2 ZINC000071973158 567091635 /nfs/dbraw/zinc/09/16/35/567091635.db2.gz MSEZLHAVPJYYIQ-QQXKLLMISA-N 0 0 272.432 4.908 50 30 in-vitro CJEARN CCCCCCCCCC(=O)CC(=O)Nc1ccccc1 ZINC000072105966 519975540 /nfs/dbraw/zinc/97/55/40/519975540.db2.gz GYOZLHQAMICVMN-UHFFFAOYSA-N 0 0 289.419 4.725 50 30 CJEARN CC(C)(C#N)c1ccc(CSc2ccccc2)cc1 ZINC000072204048 176341832 /nfs/dbraw/zinc/34/18/32/176341832.db2.gz XXGMJQMTZISMER-UHFFFAOYSA-N 0 0 267.397 4.780 50 30 CJEARN C(#Cc1ccc(CCc2ccccc2)cc1)c1ccccc1 ZINC000072283901 176359480 /nfs/dbraw/zinc/35/94/80/176359480.db2.gz GXNVEXGZHSEHNG-UHFFFAOYSA-N 0 0 282.386 4.872 50 30 CJEARN Cc1ccc(C(=O)/C=C/c2cc(Cl)ccc2O)c(C)c1 ZINC000072332972 567895597 /nfs/dbraw/zinc/89/55/97/567895597.db2.gz KWUGJBHBNYDPLM-QPJJXVBHSA-N 0 0 286.758 4.559 50 30 CJEARN N#Cc1nc(-c2ccccc2)oc1SCc1ccccc1 ZINC000072427726 567903611 /nfs/dbraw/zinc/90/36/11/567903611.db2.gz CUJVIYBMOCVCTE-UHFFFAOYSA-N 0 0 292.363 4.506 50 30 CJEARN N#Cc1c(/C=C/c2ccccc2)nccc1-c1ccccc1 ZINC000072447057 570389971 /nfs/dbraw/zinc/38/99/71/570389971.db2.gz YDSQXXJLCFMORD-VAWYXSNFSA-N 0 0 282.346 4.791 50 30 CJEARN C=CCC1(NC(=O)OC(C)(C)C)CCCCCCC1 ZINC000072481978 566864703 /nfs/dbraw/zinc/86/47/03/566864703.db2.gz XHJPMGXLNWXHHS-UHFFFAOYSA-N 0 0 267.413 4.570 50 30 CJEARN Cc1ccc(/C=N/Sc2nc3ccccc3s2)cc1 ZINC000075252903 566937124 /nfs/dbraw/zinc/93/71/24/566937124.db2.gz CWSGYQVODNFMBT-MHWRWJLKSA-N 0 0 284.409 4.731 50 30 CJEARN CCCCC[C@@H]1CCC(c2ccc(OC)cc2F)=CC1=O ZINC000075253611 566938222 /nfs/dbraw/zinc/93/82/22/566938222.db2.gz KDDSGXZPTTXXKY-CYBMUJFWSA-N 0 0 290.378 4.777 50 30 CJEARN CCCCC[C@H]1CCC(c2ccc(OC)cc2F)=CC1=O ZINC000075253613 566938309 /nfs/dbraw/zinc/93/83/09/566938309.db2.gz KDDSGXZPTTXXKY-ZDUSSCGKSA-N 0 0 290.378 4.777 50 30 CJEARN CC1(C)N=C(c2ccccc2)S/C1=N\Cc1ccccc1 ZINC000075260139 566956242 /nfs/dbraw/zinc/95/62/42/566956242.db2.gz RHWZTSSCOYQDDA-ZPHPHTNESA-N 0 0 294.423 4.557 50 30 CJEARN Cc1cc(Nc2cc3ccccc3cc2C#N)cc(C)c1N ZINC000075271918 566940720 /nfs/dbraw/zinc/94/07/20/566940720.db2.gz LIIPPUVZINLJMT-UHFFFAOYSA-N 0 0 287.366 4.654 50 30 CJEARN CC1=C[C@@H]2[C@H](/C(=C/c3ccc(Cl)cc3)C1=O)C2(C)C ZINC000075272320 566940681 /nfs/dbraw/zinc/94/06/81/566940681.db2.gz MHGNBOXBVRSPRE-XZVYODRBSA-N 0 0 272.775 4.525 50 30 CJEARN CCCCCCOc1ccc2ccccc2c1CC#N ZINC000075284133 566940736 /nfs/dbraw/zinc/94/07/36/566940736.db2.gz PMTJUJODDJXAMZ-UHFFFAOYSA-N 0 0 267.372 4.865 50 30 CJEARN Cc1ccc2ncc(C#N)c(Nc3ccc(C)c(C)c3)c2c1 ZINC000075330253 570391910 /nfs/dbraw/zinc/39/19/10/570391910.db2.gz QENZQMGQLZKMHL-UHFFFAOYSA-N 0 0 287.366 4.775 50 30 CJEARN CCc1ccc(Nc2c(C#N)cnc3ccc(C)cc32)cc1 ZINC000075330260 570348753 /nfs/dbraw/zinc/34/87/53/570348753.db2.gz HDBYFUMLHXZRSA-UHFFFAOYSA-N 0 0 287.366 4.721 50 30 CJEARN Cc1ccc2ncc(C#N)c(Nc3ccc(Cl)cc3)c2c1 ZINC000075330262 570348785 /nfs/dbraw/zinc/34/87/85/570348785.db2.gz DXAISBMHRMGMGN-UHFFFAOYSA-N 0 0 293.757 4.812 50 30 CJEARN Fc1c(F)c(F)c(C(F)(F)c2ccccc2)c(F)c1F ZINC000077011874 177147349 /nfs/dbraw/zinc/14/73/49/177147349.db2.gz PVQSUTUIPHIQML-UHFFFAOYSA-N 0 0 294.169 4.522 50 30 CJEARN Cc1ccc(C(=O)/C=C/c2sc(Cl)nc2Cl)cc1 ZINC000080325331 567129242 /nfs/dbraw/zinc/12/92/42/567129242.db2.gz ZYQYFOZHTSYYKM-VOTSOKGWSA-N 0 0 298.194 4.654 50 30 CJEARN N#Cc1nc(-c2ccccc2)oc1Sc1ccc(F)cc1 ZINC000080344596 567128932 /nfs/dbraw/zinc/12/89/32/567128932.db2.gz CJLCMPVRRPERAJ-UHFFFAOYSA-N 0 0 296.326 4.504 50 30 CJEARN CCCCCCCCCCCCCC(=O)N(C)C ZINC000080491042 570251324 /nfs/dbraw/zinc/25/13/24/570251324.db2.gz FQXSTGKJHBFSIQ-UHFFFAOYSA-N 0 0 255.446 4.776 50 30 CJEARN CCCCCCCCCCCCCCCC(=O)NC(N)=O ZINC000082214914 566919012 /nfs/dbraw/zinc/91/90/12/566919012.db2.gz RAYIKBNBOQQKSX-UHFFFAOYSA-N 0 0 298.471 4.663 50 30 CJEARN O=C(/C=C\c1c(F)cccc1Cl)c1ccc(F)cc1 ZINC000083314134 178380110 /nfs/dbraw/zinc/38/01/10/178380110.db2.gz IVBDQOVDKGCUHI-HJWRWDBZSA-N 0 0 278.685 4.514 50 30 CJEARN CSc1ccccc1-c1ccc(C#N)c(Cl)c1 ZINC000085472199 179076983 /nfs/dbraw/zinc/07/69/83/179076983.db2.gz IMTFSJOXTVBOKR-UHFFFAOYSA-N 0 0 259.761 4.601 50 30 CJEARN Cc1ccc(-c2ccc(C#N)c(Cl)c2)c(Cl)c1 ZINC000085476882 179079728 /nfs/dbraw/zinc/07/97/28/179079728.db2.gz GBKPYMIZMYWOJS-UHFFFAOYSA-N 0 0 262.139 4.841 50 30 CJEARN Cc1ccc(Cl)c(-c2ccc(C#N)c(Cl)c2)c1 ZINC000085476887 179079396 /nfs/dbraw/zinc/07/93/96/179079396.db2.gz UTTJFFKVJIFHDH-UHFFFAOYSA-N 0 0 262.139 4.841 50 30 CJEARN Cc1ccc(-c2ccc(C#N)c(Cl)c2)cc1Cl ZINC000085476955 179079307 /nfs/dbraw/zinc/07/93/07/179079307.db2.gz NKBQLZOQDSLIIB-UHFFFAOYSA-N 0 0 262.139 4.841 50 30 CJEARN COc1cc(Cl)ccc1-c1ccc(C#N)c(Cl)c1 ZINC000085476958 179079765 /nfs/dbraw/zinc/07/97/65/179079765.db2.gz AZFXYDIFIMKSMW-UHFFFAOYSA-N 0 0 278.138 4.541 50 30 CJEARN CSc1ccc(-c2ccc(C#N)c(Cl)c2)cc1 ZINC000085476962 179079630 /nfs/dbraw/zinc/07/96/30/179079630.db2.gz BHUUFGGLULTLCT-UHFFFAOYSA-N 0 0 259.761 4.601 50 30 CJEARN N#Cc1ccc(-c2cccc(C(F)(F)F)c2)cc1Cl ZINC000085477400 179079712 /nfs/dbraw/zinc/07/97/12/179079712.db2.gz OUGRGYSIYSKCNB-UHFFFAOYSA-N 0 0 281.664 4.897 50 30 CJEARN C[C@]12CCC[C@@H]1[C@@H]1CC[C@H]3CC(=O)C=C[C@@]3(C)[C@H]1CC2 ZINC000085628143 567907255 /nfs/dbraw/zinc/90/72/55/567907255.db2.gz LYQLGOGKDQKQAX-OFDNVBIUSA-N 0 0 272.432 4.764 50 30 CJEARN C=C(Br)CCCc1cccc(Cl)c1 ZINC000085650649 179110189 /nfs/dbraw/zinc/11/01/89/179110189.db2.gz XDZMZXIKSGALTM-UHFFFAOYSA-N 0 0 259.574 4.571 50 30 CJEARN C=C(Br)CCCc1ccc(Cl)cc1 ZINC000085650652 179109735 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/nfs/dbraw/zinc/90/74/79/567907479.db2.gz DUWIGOHYDXAKEV-UHFFFAOYSA-N 0 0 276.364 4.657 50 30 CJEARN Cc1ccc(O)c(/N=C/c2cccc3ccccc23)c1 ZINC000098087441 567911271 /nfs/dbraw/zinc/91/12/71/567911271.db2.gz JLJRJSRPGQMKDQ-XDHOZWIPSA-N 0 0 261.324 4.604 50 30 CJEARN CCCCCC/C=C(/I)CC ZINC000098175104 567911585 /nfs/dbraw/zinc/91/15/85/567911585.db2.gz GVXGLGJVTVOFIL-MDZDMXLPSA-N 0 0 266.166 4.686 50 30 CJEARN Cc1ccc(/N=C/c2cc(Cl)ccc2O)cc1Cl ZINC000098212989 567911684 /nfs/dbraw/zinc/91/16/84/567911684.db2.gz TVCUWWNICJYWEI-CAOOACKPSA-N 0 0 280.154 4.758 50 30 CJEARN CCCCC[C@H]1CC[C@H](C(=O)Oc2ccc(C#N)cc2)CC1 ZINC000100003537 566907424 /nfs/dbraw/zinc/90/74/24/566907424.db2.gz JRNQQLWJXYJSRU-WOVMCDHWSA-N 0 0 299.414 4.850 50 30 CJEARN CCN(CC)c1ccc(/C=N/c2ccc(C)cc2C)c(O)c1 ZINC000100003603 567911663 /nfs/dbraw/zinc/91/16/63/567911663.db2.gz SSUBZVOLPSPUEQ-DEDYPNTBSA-N 0 0 296.414 4.606 50 30 CJEARN CCN(CC)c1ccc(/C=N/c2cc(C)cc(C)c2)c(O)c1 ZINC000100003767 567911823 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285.774 4.690 50 30 CJEARN CC(=O)C=C(Nc1cc(C)ccc1Cl)c1ccccc1 ZINC000100069028 567912092 /nfs/dbraw/zinc/91/20/92/567912092.db2.gz MAYVNMRIMYKXBN-LFIBNONCSA-N 0 0 285.774 4.690 50 30 CJEARN CC(Nc1ccc(C)cc1C)=C1Sc2ccccc2C1=O ZINC000100094122 567914695 /nfs/dbraw/zinc/91/46/95/567914695.db2.gz AURDKSAVWYOVOS-AQTBWJFISA-N 0 0 295.407 4.935 50 30 CJEARN CC(Nc1ccc(C)cc1C)=C1Sc2ccccc2C1=O ZINC000100094126 567912060 /nfs/dbraw/zinc/91/20/60/567912060.db2.gz AURDKSAVWYOVOS-QGOAFFKASA-N 0 0 295.407 4.935 50 30 CJEARN CC(Nc1cccc(C)c1)=C1Sc2ccccc2C1=O ZINC000100094468 567914806 /nfs/dbraw/zinc/91/48/06/567914806.db2.gz PZBZESQYCUWCCU-ATVHPVEESA-N 0 0 281.380 4.627 50 30 CJEARN CC(Nc1cccc(C)c1)=C1Sc2ccccc2C1=O ZINC000100094469 567914809 /nfs/dbraw/zinc/91/48/09/567914809.db2.gz PZBZESQYCUWCCU-SFQUDFHCSA-N 0 0 281.380 4.627 50 30 CJEARN CC(Nc1ccc(C)cc1)=C1Sc2ccccc2C1=O ZINC000100094896 567914834 /nfs/dbraw/zinc/91/48/34/567914834.db2.gz IHISQZLIAJLNDM-ATVHPVEESA-N 0 0 281.380 4.627 50 30 CJEARN CC(Nc1ccc(C)cc1)=C1Sc2ccccc2C1=O ZINC000100094898 185705040 /nfs/dbraw/zinc/70/50/40/185705040.db2.gz IHISQZLIAJLNDM-SFQUDFHCSA-N 0 0 281.380 4.627 50 30 CJEARN Cc1ccc(NC=C2Sc3ccccc3C2=O)cc1C ZINC000100102390 567915385 /nfs/dbraw/zinc/91/53/85/567915385.db2.gz ILLSIOPFVOAHEB-MHWRWJLKSA-N 0 0 281.380 4.545 50 30 CJEARN Cc1ccc(NC=C2Sc3ccccc3C2=O)cc1C ZINC000100102392 567915247 /nfs/dbraw/zinc/91/52/47/567915247.db2.gz ILLSIOPFVOAHEB-YBEGLDIGSA-N 0 0 281.380 4.545 50 30 CJEARN Cc1cnc2c(c1)/C(=N\c1ccccc1)c1ccccc1-2 ZINC000100131599 567916938 /nfs/dbraw/zinc/91/69/38/567916938.db2.gz RORZABFZVGMNEY-VZCXRCSSSA-N 0 0 270.335 4.540 50 30 CJEARN Cc1ccc(/N=C/c2ccccc2F)c2c1CC(C)(C)O2 ZINC000100142039 567917147 /nfs/dbraw/zinc/91/71/47/567917147.db2.gz QIGIGZBEFQMIID-RGVLZGJSSA-N 0 0 283.346 4.598 50 30 CJEARN Cc1ccc(/N=C/c2ccc(F)cc2)c2c1CC(C)(C)O2 ZINC000100142044 185706571 /nfs/dbraw/zinc/70/65/71/185706571.db2.gz QPFUKLLHZFBSLV-RGVLZGJSSA-N 0 0 283.346 4.598 50 30 CJEARN Cc1cccc(/N=C/c2c(O)ccc3ccccc32)c1C ZINC000100145880 567912334 /nfs/dbraw/zinc/91/23/34/567912334.db2.gz WLICCJVXTALUGI-UDWIEESQSA-N 0 0 275.351 4.913 50 30 CJEARN CCC(/C=C1/CCc2c3ccccc3[nH]c2C1=O)CC ZINC000100157152 567912239 /nfs/dbraw/zinc/91/22/39/567912239.db2.gz BQGICMPTEAKWPW-QBFSEMIESA-N 0 0 267.372 4.659 50 30 CJEARN CCc1ccccc1/N=C/c1c(O)ccc2ccccc21 ZINC000100159179 567912294 /nfs/dbraw/zinc/91/22/94/567912294.db2.gz MKYCFZBXRMOUOP-DEDYPNTBSA-N 0 0 275.351 4.858 50 30 CJEARN CCCCCCCCCCCC[NH2+]C(C)(C)/C=N\O ZINC000100167272 567912344 /nfs/dbraw/zinc/91/23/44/567912344.db2.gz RWWIBESAKUNJES-SDXDJHTJSA-N 0 0 270.461 4.736 50 30 CJEARN CCCCCCCCCCCCN1C=CN(C)C1 ZINC000100169166 256702024 /nfs/dbraw/zinc/70/20/24/256702024.db2.gz DVNFMHWKXQEEAH-UHFFFAOYSA-N 0 0 252.446 4.583 50 30 CJEARN Cc1oc(/N=C/c2ccc(Cl)cc2Cl)c(C#N)c1C ZINC000100174846 185707384 /nfs/dbraw/zinc/70/73/84/185707384.db2.gz XWGMVBYXQUHELQ-CNHKJKLMSA-N 0 0 293.153 4.826 50 30 CJEARN O=C(C=CNc1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000100245297 567912551 /nfs/dbraw/zinc/91/25/51/567912551.db2.gz HJTWKGGNODOTNM-MDZDMXLPSA-N 0 0 292.165 4.802 50 30 CJEARN CC(=CC(=O)c1ccccc1)Nc1ccc(C)c(C)c1 ZINC000100245729 567912514 /nfs/dbraw/zinc/91/25/14/567912514.db2.gz CGJDXADQHTUFGV-NTCAYCPXSA-N 0 0 265.356 4.502 50 30 CJEARN Cc1cccc(/N=C/c2c(O)ccc3ccccc32)c1 ZINC000100248177 534578696 /nfs/dbraw/zinc/57/86/96/534578696.db2.gz KPOSMMCBBUZMRX-XDHOZWIPSA-N 0 0 261.324 4.604 50 30 CJEARN Cc1ccc(/N=C/c2c(O)ccc3ccccc32)c(C)c1 ZINC000100248282 230391598 /nfs/dbraw/zinc/39/15/98/230391598.db2.gz OXXMQKOVIVAAJR-UDWIEESQSA-N 0 0 275.351 4.913 50 30 CJEARN Cc1ccc(/N=C/c2c(O)ccc3ccccc32)cc1C ZINC000100248289 230391612 /nfs/dbraw/zinc/39/16/12/230391612.db2.gz OWBGHJAGTCDGDC-UDWIEESQSA-N 0 0 275.351 4.913 50 30 CJEARN Cc1ccc(/N=C/c2ccc(N3CCCC3)cc2)cc1Cl ZINC000100252211 534251781 /nfs/dbraw/zinc/25/17/81/534251781.db2.gz NZLOGBIPVRGWIB-DEDYPNTBSA-N 0 0 298.817 4.999 50 30 CJEARN CCCCCCCC(=O)CCCC(=O)Nc1ccccc1 ZINC000100288280 567860631 /nfs/dbraw/zinc/86/06/31/567860631.db2.gz WGLPQHWKXMHBKC-UHFFFAOYSA-N 0 0 289.419 4.725 50 30 CJEARN CCCCCCCc1ccc(C(=O)c2ccccn2)cc1 ZINC000100291825 567912651 /nfs/dbraw/zinc/91/26/51/567912651.db2.gz MJQQTRUIJSYSPO-UHFFFAOYSA-N 0 0 281.399 4.826 50 30 CJEARN CCCCCCCOc1ccc(C(=O)c2ccccn2)cc1 ZINC000100291829 567912667 /nfs/dbraw/zinc/91/26/67/567912667.db2.gz OQGZAOHWRQXXPA-UHFFFAOYSA-N 0 0 297.398 4.662 50 30 CJEARN CCCCCCCc1ccc(-c2ccc(C(N)=O)cc2)cc1 ZINC000100297181 567912622 /nfs/dbraw/zinc/91/26/22/567912622.db2.gz OTQJIVXAIVXUBV-UHFFFAOYSA-N 0 0 295.426 4.965 50 30 CJEARN CCCCCCCCC(=O)c1ccnc(Cl)c1 ZINC000100297225 567912621 /nfs/dbraw/zinc/91/26/21/567912621.db2.gz NCKCWKGCIBJRJF-UHFFFAOYSA-N 0 0 253.773 4.668 50 30 CJEARN CCCCCCCCCCCC(=O)c1ncco1 ZINC000100297799 567912758 /nfs/dbraw/zinc/91/27/58/567912758.db2.gz RZLRWUMYWJZOOX-UHFFFAOYSA-N 0 0 251.370 4.778 50 30 CJEARN CC(=O)Nc1ccc(/N=C/c2cccc3ccccc23)cc1 ZINC000100310532 185712600 /nfs/dbraw/zinc/71/26/00/185712600.db2.gz RRRYZQUEZFIYCP-DEDYPNTBSA-N 0 0 288.350 4.549 50 30 CJEARN COc1ccc(/C=C2/C(=O)[C@](C)(C(C)C)CC[C@H]2C)cc1 ZINC000100311975 185712474 /nfs/dbraw/zinc/71/24/74/185712474.db2.gz KTSURIDWSSTAAA-AOOKUXKSSA-N 0 0 286.415 4.740 50 30 CJEARN COc1ccc(/C=C2/C(=O)[C@](C)(C(C)C)CC[C@@H]2C)cc1 ZINC000100311979 185711863 /nfs/dbraw/zinc/71/18/63/185711863.db2.gz KTSURIDWSSTAAA-ZWTZFDSSSA-N 0 0 286.415 4.740 50 30 CJEARN COc1ccc(/C=C2/C(=O)[C@@](C)(C(C)C)CC[C@H]2C)cc1 ZINC000100311981 570266764 /nfs/dbraw/zinc/26/67/64/570266764.db2.gz KTSURIDWSSTAAA-STWLCTNKSA-N 0 0 286.415 4.740 50 30 CJEARN COc1ccc(/C=C2/C(=O)[C@@](C)(C(C)C)CC[C@@H]2C)cc1 ZINC000100311985 570267035 /nfs/dbraw/zinc/26/70/35/570267035.db2.gz KTSURIDWSSTAAA-YBXAONHESA-N 0 0 286.415 4.740 50 30 CJEARN C/C(CCc1oc2ccccc2c1-c1ccc(C)o1)=N\O ZINC000100313082 567912913 /nfs/dbraw/zinc/91/29/13/567912913.db2.gz GJFMVXPJVLELAJ-WOJGMQOQSA-N 0 0 283.327 4.784 50 30 CJEARN CC(C)C1=CC[C@@H](C)/C(=C\c2ccc(Cl)cc2)C1=O ZINC000100313419 570267013 /nfs/dbraw/zinc/26/70/13/570267013.db2.gz YIEGUGCWMTVPJI-HMHNVIDESA-N 0 0 274.791 4.915 50 30 CJEARN CC(C)C1=CC[C@H](C)/C(=C\c2ccc(Cl)cc2)C1=O ZINC000100313422 570267046 /nfs/dbraw/zinc/26/70/46/570267046.db2.gz YIEGUGCWMTVPJI-SEJMYLSOSA-N 0 0 274.791 4.915 50 30 CJEARN CCCCCCCCC(=O)c1ccc(C2OCCO2)s1 ZINC000100322063 185711894 /nfs/dbraw/zinc/71/18/94/185711894.db2.gz DKWWPQIWGULMLP-UHFFFAOYSA-N 0 0 296.432 4.727 50 30 CJEARN COc1ccc(/N=C\c2ccc(-c3ccccc3)o2)cc1 ZINC000100349800 567912914 /nfs/dbraw/zinc/91/29/14/567912914.db2.gz LOFNWALEXHZUGO-UYRXBGFRSA-N 0 0 277.323 4.706 50 30 CJEARN COc1ccc(/C=N/c2cccc3ccccc32)cc1 ZINC000100354310 567913000 /nfs/dbraw/zinc/91/30/00/567913000.db2.gz GECOUSXKWVQAMG-CPNJWEJPSA-N 0 0 261.324 4.599 50 30 CJEARN O=C(C=CNc1ccc(C(F)(F)F)cc1)c1ccccc1 ZINC000100361047 567912992 /nfs/dbraw/zinc/91/29/92/567912992.db2.gz RCFMRJUIGWWPOZ-ZHACJKMWSA-N 0 0 291.272 4.514 50 30 CJEARN Cc1ccc(NC=CC(=O)[C@]2(C)CC[C@H](C)C2(C)C)cc1 ZINC000100364012 567912985 /nfs/dbraw/zinc/91/29/85/567912985.db2.gz QQWKZFTXPAXXIF-IBWGAGNYSA-N 0 0 285.431 4.952 50 30 CJEARN Cc1ccc(NC=CC(=O)c2ccc3c(c2)CCCC3)cc1 ZINC000100364066 567913003 /nfs/dbraw/zinc/91/30/03/567913003.db2.gz DDHIVZIBMRQCTA-OUKQBFOZSA-N 0 0 291.394 4.682 50 30 CJEARN CC(C)[C@H]1CC[C@@H](C)/C(=C/C(=O)c2ccccc2)C1 ZINC000100364241 567912998 /nfs/dbraw/zinc/91/29/98/567912998.db2.gz WKPZMAJNEQZHGS-QBGPEFOPSA-N 0 0 256.389 4.888 50 30 CJEARN C(=N/c1ccc2oc(-c3ccccc3)nc2c1)\c1cccnc1 ZINC000100384136 567913115 /nfs/dbraw/zinc/91/31/15/567913115.db2.gz FSSXUDVDZJPZPJ-FYJGNVAPSA-N 0 0 299.333 4.640 50 30 CJEARN Clc1ccc(/N=C/c2cccs2)c(Cl)c1 ZINC000100393226 566916287 /nfs/dbraw/zinc/91/62/87/566916287.db2.gz APRAPDOMLVHJPR-VGOFMYFVSA-N 0 0 256.157 4.806 50 30 CJEARN Clc1ccc(Cl)c(/N=C/c2cccs2)c1 ZINC000100394736 567936324 /nfs/dbraw/zinc/93/63/24/567936324.db2.gz TYDQOJGCISIPGK-VGOFMYFVSA-N 0 0 256.157 4.806 50 30 CJEARN C=CC[C@H](CCCCCCC)NC(=O)OC(C)(C)C ZINC000100397052 567913066 /nfs/dbraw/zinc/91/30/66/567913066.db2.gz HETLMQFYQMEDTH-CQSZACIVSA-N 0 0 269.429 4.816 50 30 CJEARN C=CC[C@@H](CCCCCCC)NC(=O)OC(C)(C)C ZINC000100397057 567913085 /nfs/dbraw/zinc/91/30/85/567913085.db2.gz HETLMQFYQMEDTH-AWEZNQCLSA-N 0 0 269.429 4.816 50 30 CJEARN O=C1c2ccccc2SC1=CNc1ccc(Cl)cc1 ZINC000100401451 567927226 /nfs/dbraw/zinc/92/72/26/567927226.db2.gz KIXVDIYOZGTDPI-NTEUORMPSA-N 0 0 287.771 4.582 50 30 CJEARN O=C1c2ccccc2SC1=CNc1ccc(Cl)cc1 ZINC000100401453 567927336 /nfs/dbraw/zinc/92/73/36/567927336.db2.gz KIXVDIYOZGTDPI-ZROIWOOFSA-N 0 0 287.771 4.582 50 30 CJEARN O=C1c2ccccc2SC1=CNc1cccc(Cl)c1 ZINC000100404411 567913202 /nfs/dbraw/zinc/91/32/02/567913202.db2.gz LZMOOHFHZGBUIN-NTEUORMPSA-N 0 0 287.771 4.582 50 30 CJEARN O=C1c2ccccc2SC1=CNc1cccc(Cl)c1 ZINC000100404415 567913205 /nfs/dbraw/zinc/91/32/05/567913205.db2.gz LZMOOHFHZGBUIN-ZROIWOOFSA-N 0 0 287.771 4.582 50 30 CJEARN O=C1c2[nH]c3ccccc3c2CC/C1=C\C1CCCCC1 ZINC000100436198 260600621 /nfs/dbraw/zinc/60/06/21/260600621.db2.gz GWTFQBDFGBSFMC-WYMLVPIESA-N 0 0 279.383 4.804 50 30 CJEARN Cc1cccc(/C=N/c2ccc3c4c(cccc42)CC3)c1O ZINC000100443532 534578971 /nfs/dbraw/zinc/57/89/71/534578971.db2.gz VGQROOFMJFFLIS-CIAFOILYSA-N 0 0 287.362 4.703 50 30 CJEARN CCCCCCCNc1ccc([N+](=O)[O-])c2cccnc12 ZINC000100527878 261186979 /nfs/dbraw/zinc/18/69/79/261186979.db2.gz XFRCGRLYXBUVLG-UHFFFAOYSA-N 0 0 287.363 4.525 50 30 CJEARN COc1ccc(/C=N/c2ccc3ccccc3c2)cc1OC ZINC000100528572 567913419 /nfs/dbraw/zinc/91/34/19/567913419.db2.gz QWJJTXUZWKAGMP-DEDYPNTBSA-N 0 0 291.350 4.608 50 30 CJEARN Clc1ccc(N2CCS/C2=N\c2ccccc2)cc1 ZINC000100529801 567913449 /nfs/dbraw/zinc/91/34/49/567913449.db2.gz HYEDLGPQHPKFAU-ICFOKQHNSA-N 0 0 288.803 4.581 50 30 CJEARN FC(F)(F)c1ccc(C(F)(F)F)c(C(F)(F)F)c1 ZINC000100542141 567913431 /nfs/dbraw/zinc/91/34/31/567913431.db2.gz QZPROWPVBAXNOK-UHFFFAOYSA-N 0 0 282.105 4.743 50 30 CJEARN FC(F)(F)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000100549297 567913425 /nfs/dbraw/zinc/91/34/25/567913425.db2.gz RGHSMPZFUDZELF-UHFFFAOYSA-N 0 0 296.132 4.829 50 30 CJEARN CCCCCCCCCCSc1nc(C)cc(=O)[nH]1 ZINC000100564950 528126615 /nfs/dbraw/zinc/12/66/15/528126615.db2.gz GINQUKIQWBTGMY-UHFFFAOYSA-N 0 0 282.453 4.723 50 30 CJEARN CCCCCCCCCCCCOCCC(N)=S ZINC000100645716 185721577 /nfs/dbraw/zinc/72/15/77/185721577.db2.gz SIKJVHRDYVNDEQ-UHFFFAOYSA-N 0 0 273.486 4.600 50 30 CJEARN CCCCCCCCCCCCNC(=O)c1cccnc1 ZINC000100674373 520009350 /nfs/dbraw/zinc/00/93/50/520009350.db2.gz XVQJYCJZQVBVTL-UHFFFAOYSA-N 0 0 290.451 4.732 50 30 CJEARN CCCCCCCCCCCCNC(=O)C(C)C ZINC000100700814 567913693 /nfs/dbraw/zinc/91/36/93/567913693.db2.gz SVMMPEBRZLZKBN-UHFFFAOYSA-N 0 0 255.446 4.680 50 30 CJEARN CCCCCCCCCC(=O)Nc1ccc(F)cc1 ZINC000100720091 519977283 /nfs/dbraw/zinc/97/72/83/519977283.db2.gz UWOPRMDQKXWSML-UHFFFAOYSA-N 0 0 265.372 4.905 50 30 CJEARN CCCCCCCCCC(=O)Nc1cc(C)ccc1O ZINC000100720190 567913640 /nfs/dbraw/zinc/91/36/40/567913640.db2.gz WTQBXMMDNOCPHB-UHFFFAOYSA-N 0 0 277.408 4.780 50 30 CJEARN CCCCCCCN(CCCCCCC)C(=O)CC(C)=O ZINC000100721322 185723337 /nfs/dbraw/zinc/72/33/37/185723337.db2.gz KOPWDNQAINFCKG-UHFFFAOYSA-N 0 0 297.483 4.735 50 30 CJEARN CCCCCCCCCCNC(=O)c1ccc(OC)cc1 ZINC000100723019 567913723 /nfs/dbraw/zinc/91/37/23/567913723.db2.gz KYAMBGJPQZGQKA-UHFFFAOYSA-N 0 0 291.435 4.566 50 30 CJEARN CCCCCCCCCCNC(=O)C1CCCCC1 ZINC000100725489 520020263 /nfs/dbraw/zinc/02/02/63/520020263.db2.gz DJODZWHJFSCQCD-UHFFFAOYSA-N 0 0 267.457 4.824 50 30 CJEARN CCCCCCCNC(=O)c1ccc(C(C)(C)C)cc1 ZINC000100728128 520056317 /nfs/dbraw/zinc/05/63/17/520056317.db2.gz AVJIMKKDBFLRTH-UHFFFAOYSA-N 0 0 275.436 4.684 50 30 CJEARN CCCCCCCCCCSC(=S)N(C)C ZINC000100730537 567217622 /nfs/dbraw/zinc/21/76/22/567217622.db2.gz VGZDKUNJLNADKY-UHFFFAOYSA-N 0 0 261.500 4.707 50 30 CJEARN CCCCCCCCCCCCCC(=O)N[C@H](CC)CO ZINC000100734637 567913735 /nfs/dbraw/zinc/91/37/35/567913735.db2.gz DACBNYPBXJTXAS-QGZVFWFLSA-N 0 0 299.499 4.575 50 30 CJEARN CCCCCCCCCCCCCC(=O)N[C@@H](CC)CO ZINC000100734640 567913661 /nfs/dbraw/zinc/91/36/61/567913661.db2.gz DACBNYPBXJTXAS-KRWDZBQOSA-N 0 0 299.499 4.575 50 30 CJEARN CC(Nc1cccc2ccccc21)=C1C(=O)C[C@@H]2[C@H]1C2(C)C ZINC000100750160 567928541 /nfs/dbraw/zinc/92/85/41/567928541.db2.gz XFVXJCUKDGDYGB-OWTRVTINSA-N 0 0 291.394 4.771 50 30 CJEARN CCOc1ccc2ccccc2c1/C=N/c1ccccc1 ZINC000100814551 567913905 /nfs/dbraw/zinc/91/39/05/567913905.db2.gz OLSNSAPPYYKWEC-XSFVSMFZSA-N 0 0 275.351 4.989 50 30 CJEARN CCCCCCCCCCNC(=O)NCc1ccccc1 ZINC000100815378 520020436 /nfs/dbraw/zinc/02/04/36/520020436.db2.gz JMQQXHNPSMNKDU-UHFFFAOYSA-N 0 0 290.451 4.627 50 30 CJEARN Cc1sc(/N=C\c2ccccc2Cl)c(C#N)c1C ZINC000100864392 567939067 /nfs/dbraw/zinc/93/90/67/567939067.db2.gz ROIQGUXUGWPCPL-IUXPMGMMSA-N 0 0 274.776 4.641 50 30 CJEARN CCCCCCCCOc1ccc(/C=C/C(=O)OC)cc1 ZINC000100910982 567914048 /nfs/dbraw/zinc/91/40/48/567914048.db2.gz WICDVRPXTPVVCE-SDNWHVSQSA-N 0 0 290.403 4.612 50 30 CJEARN Cc1cccc(/C=N/c2oc(-c3ccccc3)cc2C#N)c1 ZINC000100914371 567939314 /nfs/dbraw/zinc/93/93/14/567939314.db2.gz WTRNSAXDOZBCSY-FYJGNVAPSA-N 0 0 286.334 4.877 50 30 CJEARN N#Cc1cc(-c2ccccc2)oc1/N=C/c1ccccc1F ZINC000100914373 567939322 /nfs/dbraw/zinc/93/93/22/567939322.db2.gz XLQHYCDRKMVOOJ-CIAFOILYSA-N 0 0 290.297 4.708 50 30 CJEARN N#Cc1cc(-c2ccccc2)oc1/N=C/c1cccs1 ZINC000100914388 567914194 /nfs/dbraw/zinc/91/41/94/567914194.db2.gz YOYHWBOAHVOISV-WOJGMQOQSA-N 0 0 278.336 4.630 50 30 CJEARN CCCCCCCCCCCCCCOS(C)(=O)=O ZINC000100940389 566918902 /nfs/dbraw/zinc/91/89/02/566918902.db2.gz SHHTUKUQKILIDO-UHFFFAOYSA-N 0 0 292.485 4.664 50 30 CJEARN FC(F)(F)Cc1ccc(C(F)(F)F)cc1C(F)(F)F ZINC000100972877 567914303 /nfs/dbraw/zinc/91/43/03/567914303.db2.gz IYPFSMLQVWRPFV-UHFFFAOYSA-N 0 0 296.132 4.829 50 30 CJEARN CC(F)(F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000100975054 567914349 /nfs/dbraw/zinc/91/43/49/567914349.db2.gz PQQZRYQTIDELMW-UHFFFAOYSA-N 0 0 278.142 4.836 50 30 CJEARN FC(F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000100998996 567914358 /nfs/dbraw/zinc/91/43/58/567914358.db2.gz MXQPEQHFFVOTBY-UHFFFAOYSA-N 0 0 264.115 4.662 50 30 CJEARN CCCCCCC[C@H](C)Nc1ccc2c(c1)CCN2 ZINC000101018685 567914531 /nfs/dbraw/zinc/91/45/31/567914531.db2.gz YMRORKKLVPSSER-AWEZNQCLSA-N 0 0 260.425 4.816 50 30 CJEARN CCCCCCC[C@@H](C)Nc1ccc2c(c1)CCN2 ZINC000101018688 567914494 /nfs/dbraw/zinc/91/44/94/567914494.db2.gz YMRORKKLVPSSER-CQSZACIVSA-N 0 0 260.425 4.816 50 30 CJEARN Cc1ccc([C@@H](C)CCC[C@@H]2C=CC(=O)CC2)cc1 ZINC000101052217 328755492 /nfs/dbraw/zinc/75/54/92/328755492.db2.gz DOFWKGUTKZRWQI-JKSUJKDBSA-N 0 0 256.389 4.804 50 30 CJEARN Cc1ccc([C@@H](C)CCC[C@H]2C=CC(=O)CC2)cc1 ZINC000101052223 328755437 /nfs/dbraw/zinc/75/54/37/328755437.db2.gz DOFWKGUTKZRWQI-HOTGVXAUSA-N 0 0 256.389 4.804 50 30 CJEARN Cc1ccc([C@H](C)CCC[C@@H]2C=CC(=O)CC2)cc1 ZINC000101052228 566919042 /nfs/dbraw/zinc/91/90/42/566919042.db2.gz DOFWKGUTKZRWQI-HZPDHXFCSA-N 0 0 256.389 4.804 50 30 CJEARN 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