smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C)c(-c2nc(-c3ccc(O)cc3)[nH]c2-c2ccccc2)c1 ZINC000000091261 563222496 /nfs/dbraw/zinc/22/24/96/563222496.db2.gz BLCCQHAQXZNRBV-UHFFFAOYSA-N 0 1 340.426 5.733 10 0 EKAEMN O=C(c1ccccc1Cl)[C@H](CN1CCCC1)c1ccccc1Cl ZINC000003600877 210063307 /nfs/dbraw/zinc/06/33/07/210063307.db2.gz LVKZKZYZEAYRBR-MRXNPFEDSA-N 0 1 348.273 5.056 10 0 EKAEMN O=C(c1ccccc1Cl)[C@@H](CN1CCCC1)c1ccccc1Cl ZINC000003600880 201360039 /nfs/dbraw/zinc/36/00/39/201360039.db2.gz LVKZKZYZEAYRBR-INIZCTEOSA-N 0 1 348.273 5.056 10 0 EKAEMN COc1ccc(-c2nc(-c3cccs3)c(-c3ccccc3)[nH]2)cc1O ZINC000004095121 210119212 /nfs/dbraw/zinc/11/92/12/210119212.db2.gz QSTKJRJCBVGMEW-UHFFFAOYSA-N 0 1 348.427 5.186 10 0 EKAEMN Oc1cc(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)cc1Cl ZINC000004655111 560199536 /nfs/dbraw/zinc/19/95/36/560199536.db2.gz AVHHNFHLLZCWFH-UHFFFAOYSA-N 0 1 342.436 6.326 10 0 in-vitro EKAEMN CC(C)(C)N1C[C@H](C(=O)c2ccc3ccccc3c2)[C@@H]1c1ccccc1 ZINC000005045976 210374297 /nfs/dbraw/zinc/37/42/97/210374297.db2.gz IERBTJHONLXTSA-VXKWHMMOSA-N 0 1 343.470 5.494 10 0 EKAEMN CC(C)(C)N1C[C@@H](C(=O)c2ccc3ccccc3c2)[C@@H]1c1ccccc1 ZINC000005045977 201360478 /nfs/dbraw/zinc/36/04/78/201360478.db2.gz IERBTJHONLXTSA-YADHBBJMSA-N 0 1 343.470 5.494 10 0 EKAEMN CC(C)(C)[N@H+]1C[C@@H](C(=O)c2ccc3ccccc3c2)[C@@H]1c1ccccc1 ZINC000005045977 201360475 /nfs/dbraw/zinc/36/04/75/201360475.db2.gz IERBTJHONLXTSA-YADHBBJMSA-N 0 1 343.470 5.494 10 0 EKAEMN Cc1ccc(C)c(-c2nc(-c3ccccc3F)[nH]c2-c2ccccc2)c1 ZINC000005634830 563543373 /nfs/dbraw/zinc/54/33/73/563543373.db2.gz CTYMXRUMTXJGMP-UHFFFAOYSA-N 0 1 342.417 6.167 10 0 EKAEMN Cc1ccc([C@@H]2CC=C(C)[C@H](c3ccccc3)N2)nc1-c1ccccc1 ZINC000005812963 563551177 /nfs/dbraw/zinc/55/11/77/563551177.db2.gz OOMVPJKLUVYIGT-LADGPHEKSA-N 0 1 340.470 5.779 10 0 EKAEMN Cc1ccc([C@@H]2CC=C(C)[C@@H](c3ccccc3)N2)nc1-c1ccccc1 ZINC000005812966 563551041 /nfs/dbraw/zinc/55/10/41/563551041.db2.gz OOMVPJKLUVYIGT-UPVQGACJSA-N 0 1 340.470 5.779 10 0 EKAEMN Cc1ccc([C@H]2CC=C(C)[C@H](c3ccccc3)N2)nc1-c1ccccc1 ZINC000005812969 563551184 /nfs/dbraw/zinc/55/11/84/563551184.db2.gz OOMVPJKLUVYIGT-ISKFKSNPSA-N 0 1 340.470 5.779 10 0 EKAEMN Cc1ccc([C@H]2CC=C(C)[C@@H](c3ccccc3)N2)nc1-c1ccccc1 ZINC000005812977 563551084 /nfs/dbraw/zinc/55/10/84/563551084.db2.gz OOMVPJKLUVYIGT-VWNXMTODSA-N 0 1 340.470 5.779 10 0 EKAEMN CCCC[C@H](C)CCOc1ccc(C(=O)c2ccccc2)c(O)c1 ZINC000005822005 201664052 /nfs/dbraw/zinc/66/40/52/201664052.db2.gz DRGCHZYNFDICTL-INIZCTEOSA-N 0 1 326.436 5.218 10 0 EKAEMN C/C=C(\C)CN1CCOc2ccc(C3=Cc4ccccc4CC3)cc2C1 ZINC000012191492 211315913 /nfs/dbraw/zinc/31/59/13/211315913.db2.gz ROMAMMLUSQQWJJ-JFQJCAQQSA-N 0 1 345.486 5.334 10 0 EKAEMN Cc1cc(O)c(Cl)c(Oc2c(Cl)c(C)cc(O)c2Cl)c1 ZINC000014722076 211755242 /nfs/dbraw/zinc/75/52/42/211755242.db2.gz QPVDWOREWKDUHK-UHFFFAOYSA-N 0 1 333.598 5.467 10 0 EKAEMN C[C@@H](NCc1ccc(F)cc1)c1cc2cc(Br)ccc2o1 ZINC000019943928 212088256 /nfs/dbraw/zinc/08/82/56/212088256.db2.gz GLBUAZFDEJFLLF-LLVKDONJSA-N 0 1 348.215 5.185 10 0 EKAEMN C[C@H](NCc1ccc(F)cc1)c1cc2cc(Br)ccc2o1 ZINC000019943930 212088808 /nfs/dbraw/zinc/08/88/08/212088808.db2.gz GLBUAZFDEJFLLF-NSHDSACASA-N 0 1 348.215 5.185 10 0 EKAEMN C[C@@H](NCc1ccc(F)c(Br)c1)c1ccccc1Cl ZINC000020124106 212104321 /nfs/dbraw/zinc/10/43/21/212104321.db2.gz CVCSIAXWVYCWSB-SNVBAGLBSA-N 0 1 342.639 5.092 10 0 EKAEMN C[C@H](NCc1ccc(F)c(Br)c1)c1ccccc1Cl ZINC000020124107 212104057 /nfs/dbraw/zinc/10/40/57/212104057.db2.gz CVCSIAXWVYCWSB-JTQLQIEISA-N 0 1 342.639 5.092 10 0 EKAEMN O=C(Nc1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1)C1CCCC1 ZINC000021141678 212211622 /nfs/dbraw/zinc/21/16/22/212211622.db2.gz QARDMWGIDCQYAB-UHFFFAOYSA-N 0 1 339.826 5.012 10 0 EKAEMN Cc1ccc(C(=O)Nc2ccc(-c3nc4ccc(C)cc4[nH]3)cc2)cc1 ZINC000021141831 212211143 /nfs/dbraw/zinc/21/11/43/212211143.db2.gz BMDUWAAOUNCXRI-UHFFFAOYSA-N 0 1 341.414 5.099 10 0 EKAEMN N[C@@H](c1cc2c(s1)CCCCC2)c1cc(Cl)sc1Cl ZINC000035382490 213024571 /nfs/dbraw/zinc/02/45/71/213024571.db2.gz VAWYHLAZEVROQJ-CYBMUJFWSA-N 0 1 332.321 5.433 10 0 EKAEMN N[C@H](c1cc2c(s1)CCCCC2)c1cc(Cl)sc1Cl ZINC000035382491 213024403 /nfs/dbraw/zinc/02/44/03/213024403.db2.gz VAWYHLAZEVROQJ-ZDUSSCGKSA-N 0 1 332.321 5.433 10 0 EKAEMN CN[C@@H](c1ccc(Br)cc1)c1ccc(Cl)cc1Cl ZINC000035462437 213029770 /nfs/dbraw/zinc/02/97/70/213029770.db2.gz POSIDTRTPIKFMU-AWEZNQCLSA-N 0 1 345.067 5.065 10 0 EKAEMN CN[C@H](c1ccc(Br)cc1)c1ccc(Cl)cc1Cl ZINC000035462440 202305028 /nfs/dbraw/zinc/30/50/28/202305028.db2.gz POSIDTRTPIKFMU-CQSZACIVSA-N 0 1 345.067 5.065 10 0 EKAEMN CN[C@@H](c1ccc(Br)cc1)c1cccc(Cl)c1Cl ZINC000035463007 202304645 /nfs/dbraw/zinc/30/46/45/202304645.db2.gz GURKBZPOABDBNA-AWEZNQCLSA-N 0 1 345.067 5.065 10 0 EKAEMN CN[C@H](c1ccc(Br)cc1)c1cccc(Cl)c1Cl ZINC000035463010 213030693 /nfs/dbraw/zinc/03/06/93/213030693.db2.gz GURKBZPOABDBNA-CQSZACIVSA-N 0 1 345.067 5.065 10 0 EKAEMN CN[C@@H](c1ccc(Br)cc1)c1c(Cl)cccc1Cl ZINC000035463016 202304919 /nfs/dbraw/zinc/30/49/19/202304919.db2.gz XKTBGLYARIBKNH-AWEZNQCLSA-N 0 1 345.067 5.065 10 0 EKAEMN CN[C@H](c1ccc(Br)cc1)c1c(Cl)cccc1Cl ZINC000035463019 213030358 /nfs/dbraw/zinc/03/03/58/213030358.db2.gz XKTBGLYARIBKNH-CQSZACIVSA-N 0 1 345.067 5.065 10 0 EKAEMN CN[C@@H](c1ccc(Br)cc1)c1cc(Cl)ccc1Cl ZINC000035463051 213030392 /nfs/dbraw/zinc/03/03/92/213030392.db2.gz HLJYPBADMMNFAR-AWEZNQCLSA-N 0 1 345.067 5.065 10 0 EKAEMN CN[C@H](c1ccc(Br)cc1)c1cc(Cl)ccc1Cl ZINC000035463054 213030591 /nfs/dbraw/zinc/03/05/91/213030591.db2.gz HLJYPBADMMNFAR-CQSZACIVSA-N 0 1 345.067 5.065 10 0 EKAEMN CN[C@@H](c1ccc(Cl)cc1)c1cc(Br)ccc1Cl ZINC000035464086 213030317 /nfs/dbraw/zinc/03/03/17/213030317.db2.gz NTEKMVKRPVPJBV-AWEZNQCLSA-N 0 1 345.067 5.065 10 0 EKAEMN CN[C@H](c1ccc(Cl)cc1)c1cc(Br)ccc1Cl ZINC000035464089 213030263 /nfs/dbraw/zinc/03/02/63/213030263.db2.gz NTEKMVKRPVPJBV-CQSZACIVSA-N 0 1 345.067 5.065 10 0 EKAEMN CN[C@@H](c1cc(C)sc1C)c1cc(Br)ccc1Cl ZINC000035497438 213031875 /nfs/dbraw/zinc/03/18/75/213031875.db2.gz PZVMJNFHHDSHLS-AWEZNQCLSA-N 0 1 344.705 5.090 10 0 EKAEMN CN[C@H](c1cc(C)sc1C)c1cc(Br)ccc1Cl ZINC000035497440 202304020 /nfs/dbraw/zinc/30/40/20/202304020.db2.gz PZVMJNFHHDSHLS-CQSZACIVSA-N 0 1 344.705 5.090 10 0 EKAEMN CN[C@@H](c1ccc(Cl)c(Cl)c1)c1ccccc1Br ZINC000035501623 202304539 /nfs/dbraw/zinc/30/45/39/202304539.db2.gz VFJBFZNOFZLXIJ-AWEZNQCLSA-N 0 1 345.067 5.065 10 0 EKAEMN CN[C@H](c1ccc(Cl)c(Cl)c1)c1ccccc1Br ZINC000035501624 213032528 /nfs/dbraw/zinc/03/25/28/213032528.db2.gz VFJBFZNOFZLXIJ-CQSZACIVSA-N 0 1 345.067 5.065 10 0 EKAEMN CN[C@@H](c1ccc(Cl)c(Cl)c1)c1cccc(Cl)c1Cl ZINC000035501653 213032265 /nfs/dbraw/zinc/03/22/65/213032265.db2.gz ZHOKSFZUSSCMDM-AWEZNQCLSA-N 0 1 335.061 5.609 10 0 EKAEMN CN[C@@H](c1cccc(Br)c1)c1cc(Cl)ccc1Cl ZINC000035501887 213031997 /nfs/dbraw/zinc/03/19/97/213031997.db2.gz DCGXDAZYEWEWOK-AWEZNQCLSA-N 0 1 345.067 5.065 10 0 EKAEMN CN[C@H](c1cccc(Br)c1)c1cc(Cl)ccc1Cl ZINC000035501888 213032447 /nfs/dbraw/zinc/03/24/47/213032447.db2.gz DCGXDAZYEWEWOK-CQSZACIVSA-N 0 1 345.067 5.065 10 0 EKAEMN CN[C@H](c1cc2c(s1)CCCC2)c1cc(Cl)sc1Cl ZINC000035502036 213034090 /nfs/dbraw/zinc/03/40/90/213034090.db2.gz CPAUCMOOUXIFAU-ZDUSSCGKSA-N 0 1 332.321 5.304 10 0 EKAEMN CN[C@@H](c1cc2c(s1)CCCC2)c1cc(Cl)sc1Cl ZINC000035502037 213034206 /nfs/dbraw/zinc/03/42/06/213034206.db2.gz CPAUCMOOUXIFAU-CYBMUJFWSA-N 0 1 332.321 5.304 10 0 EKAEMN CCN[C@H](c1ccc(Cl)s1)c1ccc(Br)cc1F ZINC000035553108 213037902 /nfs/dbraw/zinc/03/79/02/213037902.db2.gz HMFRLXNKZRXXRU-ZDUSSCGKSA-N 0 1 348.668 5.002 10 0 EKAEMN CCN[C@@H](c1ccc(Cl)s1)c1ccc(Br)cc1F ZINC000035553111 213037728 /nfs/dbraw/zinc/03/77/28/213037728.db2.gz HMFRLXNKZRXXRU-CYBMUJFWSA-N 0 1 348.668 5.002 10 0 EKAEMN CCN[C@@H](c1ccc(Cl)s1)c1cc(Br)ccc1F ZINC000035553120 213037262 /nfs/dbraw/zinc/03/72/62/213037262.db2.gz XKCRQGRVYQHADC-CYBMUJFWSA-N 0 1 348.668 5.002 10 0 EKAEMN CCN[C@H](c1ccc(Cl)s1)c1cc(Br)ccc1F ZINC000035553123 213037237 /nfs/dbraw/zinc/03/72/37/213037237.db2.gz XKCRQGRVYQHADC-ZDUSSCGKSA-N 0 1 348.668 5.002 10 0 EKAEMN CCN[C@@H](c1ccc(Cl)s1)c1cc(F)ccc1Br ZINC000035553567 213037953 /nfs/dbraw/zinc/03/79/53/213037953.db2.gz CHSOYJQBODRBHO-CYBMUJFWSA-N 0 1 348.668 5.002 10 0 EKAEMN CCN[C@H](c1ccc(Cl)s1)c1cc(F)ccc1Br ZINC000035553571 202305670 /nfs/dbraw/zinc/30/56/70/202305670.db2.gz CHSOYJQBODRBHO-ZDUSSCGKSA-N 0 1 348.668 5.002 10 0 EKAEMN CCN[C@H](c1ccc(Cl)s1)c1ccc(F)cc1Br ZINC000035553652 213037688 /nfs/dbraw/zinc/03/76/88/213037688.db2.gz JCVWPHFUQTWDSN-ZDUSSCGKSA-N 0 1 348.668 5.002 10 0 EKAEMN CCN[C@@H](c1ccc(Cl)s1)c1ccc(F)cc1Br ZINC000035553656 213038097 /nfs/dbraw/zinc/03/80/97/213038097.db2.gz JCVWPHFUQTWDSN-CYBMUJFWSA-N 0 1 348.668 5.002 10 0 EKAEMN CCN[C@H](c1ccc(Br)o1)c1ccc(Cl)c(Cl)c1 ZINC000035557915 213038155 /nfs/dbraw/zinc/03/81/55/213038155.db2.gz YTHRZOHSBYVXHY-ZDUSSCGKSA-N 0 1 349.055 5.048 10 0 EKAEMN CCN[C@@H](c1ccc(Br)o1)c1ccc(Cl)c(Cl)c1 ZINC000035557918 202306782 /nfs/dbraw/zinc/30/67/82/202306782.db2.gz YTHRZOHSBYVXHY-CYBMUJFWSA-N 0 1 349.055 5.048 10 0 EKAEMN CCN[C@H](c1cc2c(s1)CCC2)c1cc(Cl)sc1Cl ZINC000035559222 213037447 /nfs/dbraw/zinc/03/74/47/213037447.db2.gz WGJRPVWRJFRPAN-ZDUSSCGKSA-N 0 1 332.321 5.304 10 0 EKAEMN CCN[C@@H](c1cc2c(s1)CCC2)c1cc(Cl)sc1Cl ZINC000035559224 213037492 /nfs/dbraw/zinc/03/74/92/213037492.db2.gz WGJRPVWRJFRPAN-CYBMUJFWSA-N 0 1 332.321 5.304 10 0 EKAEMN CCCN[C@H](c1ccc(Cl)s1)c1ccccc1Br ZINC000035583706 213039043 /nfs/dbraw/zinc/03/90/43/213039043.db2.gz SXRDZJNSNIQZCH-AWEZNQCLSA-N 0 1 344.705 5.253 10 0 EKAEMN CCCN[C@@H](c1ccc(Cl)s1)c1ccccc1Br ZINC000035583707 213040209 /nfs/dbraw/zinc/04/02/09/213040209.db2.gz SXRDZJNSNIQZCH-CQSZACIVSA-N 0 1 344.705 5.253 10 0 EKAEMN CCCN[C@H](c1cc(Cl)sc1Cl)c1ccc(Cl)cc1 ZINC000035585581 213040007 /nfs/dbraw/zinc/04/00/07/213040007.db2.gz YQHUAZJLYANPSD-ZDUSSCGKSA-N 0 1 334.699 5.797 10 0 EKAEMN CCCN[C@@H](c1cc(Cl)sc1Cl)c1ccc(Cl)cc1 ZINC000035585583 213040045 /nfs/dbraw/zinc/04/00/45/213040045.db2.gz YQHUAZJLYANPSD-CYBMUJFWSA-N 0 1 334.699 5.797 10 0 EKAEMN CCC(O)(CC)c1ccc(CN(Cc2ccccc2F)CC(C)C)o1 ZINC000036167887 213074547 /nfs/dbraw/zinc/07/45/47/213074547.db2.gz CQMVRAZXAUPWNI-UHFFFAOYSA-N 0 1 347.474 5.085 10 0 EKAEMN C[C@@H](N)c1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cs1 ZINC000036477932 213099135 /nfs/dbraw/zinc/09/91/35/213099135.db2.gz FBBHSSXFCYJCBE-LLVKDONJSA-N 0 1 332.513 5.130 10 0 EKAEMN Cc1cc([C@@H](C)N[C@@H](C)c2ccccc2Br)c(C)s1 ZINC000036945349 213127068 /nfs/dbraw/zinc/12/70/68/213127068.db2.gz ICBSKPWBPYLRFG-NWDGAFQWSA-N 0 1 338.314 5.539 10 0 EKAEMN Cc1cc([C@@H](C)N[C@H](C)c2ccccc2Br)c(C)s1 ZINC000036945351 213127686 /nfs/dbraw/zinc/12/76/86/213127686.db2.gz ICBSKPWBPYLRFG-VXGBXAGGSA-N 0 1 338.314 5.539 10 0 EKAEMN Cc1cc([C@H](C)N[C@H](C)c2ccccc2Br)c(C)s1 ZINC000036945352 213127670 /nfs/dbraw/zinc/12/76/70/213127670.db2.gz ICBSKPWBPYLRFG-NEPJUHHUSA-N 0 1 338.314 5.539 10 0 EKAEMN C[C@H](N[C@@H](C)c1cc(Cl)ccc1Cl)c1ccc(Cl)s1 ZINC000036992120 213128823 /nfs/dbraw/zinc/12/88/23/213128823.db2.gz UQDGRQRCOSDESR-IUCAKERBSA-N 0 1 334.699 6.120 10 0 EKAEMN C[C@@H](N[C@@H](C)c1cc(Cl)ccc1Cl)c1ccc(Cl)s1 ZINC000036992121 213128325 /nfs/dbraw/zinc/12/83/25/213128325.db2.gz UQDGRQRCOSDESR-DTWKUNHWSA-N 0 1 334.699 6.120 10 0 EKAEMN C[C@@H](N[C@@H](C)c1ccc(Cl)s1)c1cc(Cl)ccc1Cl ZINC000036992122 213128506 /nfs/dbraw/zinc/12/85/06/213128506.db2.gz UQDGRQRCOSDESR-BDAKNGLRSA-N 0 1 334.699 6.120 10 0 EKAEMN C[C@@H](N[C@H](C)c1cc(Cl)ccc1Cl)c1ccc(Cl)s1 ZINC000036992123 213128784 /nfs/dbraw/zinc/12/87/84/213128784.db2.gz UQDGRQRCOSDESR-RKDXNWHRSA-N 0 1 334.699 6.120 10 0 EKAEMN Clc1ccc([C@H](NCc2cccs2)c2cccs2)s1 ZINC000037231993 213135837 /nfs/dbraw/zinc/13/58/37/213135837.db2.gz GDLJYNXCXNRERL-CQSZACIVSA-N 0 1 325.911 5.404 10 0 EKAEMN CC[C@H](N[C@@H](C)c1sccc1Br)c1ccc(C)cc1 ZINC000037296038 213139444 /nfs/dbraw/zinc/13/94/44/213139444.db2.gz BSEOFTRSAZMIIU-WFASDCNBSA-N 0 1 338.314 5.621 10 0 EKAEMN CC[C@@H](N[C@@H](C)c1sccc1Br)c1ccc(C)cc1 ZINC000037296040 213139541 /nfs/dbraw/zinc/13/95/41/213139541.db2.gz BSEOFTRSAZMIIU-SWLSCSKDSA-N 0 1 338.314 5.621 10 0 EKAEMN CC[C@H](N[C@H](C)c1sccc1Br)c1ccc(C)cc1 ZINC000037296042 213139126 /nfs/dbraw/zinc/13/91/26/213139126.db2.gz BSEOFTRSAZMIIU-DOMZBBRYSA-N 0 1 338.314 5.621 10 0 EKAEMN CC[C@@H](N[C@H](C)c1sccc1Br)c1ccc(C)cc1 ZINC000037296044 213139403 /nfs/dbraw/zinc/13/94/03/213139403.db2.gz BSEOFTRSAZMIIU-IUODEOHRSA-N 0 1 338.314 5.621 10 0 EKAEMN N[C@H](c1cc(Cl)sc1Cl)c1cc(Cl)cc(Cl)c1 ZINC000037379245 202339872 /nfs/dbraw/zinc/33/98/72/202339872.db2.gz JDHKBPCDRQALRU-JTQLQIEISA-N 0 1 327.063 5.410 10 0 EKAEMN N[C@@H](c1cc(Cl)sc1Cl)c1cc(Cl)cc(Cl)c1 ZINC000037379248 213143086 /nfs/dbraw/zinc/14/30/86/213143086.db2.gz JDHKBPCDRQALRU-SNVBAGLBSA-N 0 1 327.063 5.410 10 0 EKAEMN Cc1ccc([C@@H](C)N[C@@H](C)c2sccc2Br)c(C)c1 ZINC000037772176 202035359 /nfs/dbraw/zinc/03/53/59/202035359.db2.gz CNGZBJGOHAKWHC-OLZOCXBDSA-N 0 1 338.314 5.539 10 0 EKAEMN Cc1ccc([C@H](C)N[C@@H](C)c2sccc2Br)c(C)c1 ZINC000037772177 202035163 /nfs/dbraw/zinc/03/51/63/202035163.db2.gz CNGZBJGOHAKWHC-STQMWFEESA-N 0 1 338.314 5.539 10 0 EKAEMN Cc1ccc([C@@H](C)N[C@H](C)c2sccc2Br)c(C)c1 ZINC000037772178 213165039 /nfs/dbraw/zinc/16/50/39/213165039.db2.gz CNGZBJGOHAKWHC-CHWSQXEVSA-N 0 1 338.314 5.539 10 0 EKAEMN Cc1ccc([C@H](C)N[C@H](C)c2sccc2Br)c(C)c1 ZINC000037772179 213165939 /nfs/dbraw/zinc/16/59/39/213165939.db2.gz CNGZBJGOHAKWHC-QWHCGFSZSA-N 0 1 338.314 5.539 10 0 EKAEMN C[C@H](N[C@@H](C)c1ccccc1Cl)c1ccc(Br)s1 ZINC000038001894 213186432 /nfs/dbraw/zinc/18/64/32/213186432.db2.gz KJTMKBTYVLLXPT-UWVGGRQHSA-N 0 1 344.705 5.576 10 0 EKAEMN C[C@@H](N[C@@H](C)c1ccc(Br)s1)c1ccccc1Cl ZINC000038001895 213186305 /nfs/dbraw/zinc/18/63/05/213186305.db2.gz KJTMKBTYVLLXPT-ZJUUUORDSA-N 0 1 344.705 5.576 10 0 EKAEMN C[C@@H](N[C@@H](C)c1ccccc1Cl)c1ccc(Br)s1 ZINC000038001896 202383529 /nfs/dbraw/zinc/38/35/29/202383529.db2.gz KJTMKBTYVLLXPT-VHSXEESVSA-N 0 1 344.705 5.576 10 0 EKAEMN C[C@@H](N[C@H](C)c1ccccc1Cl)c1ccc(Br)s1 ZINC000038001897 213186439 /nfs/dbraw/zinc/18/64/39/213186439.db2.gz KJTMKBTYVLLXPT-NXEZZACHSA-N 0 1 344.705 5.576 10 0 EKAEMN C[C@H](NCc1ccc(F)cc1Cl)c1cccc(Br)c1 ZINC000038012537 213188058 /nfs/dbraw/zinc/18/80/58/213188058.db2.gz CMVFAQFVGLJEIO-JTQLQIEISA-N 0 1 342.639 5.092 10 0 EKAEMN C[C@@H](NCc1ccc(F)cc1Cl)c1cccc(Br)c1 ZINC000038012538 213188368 /nfs/dbraw/zinc/18/83/68/213188368.db2.gz CMVFAQFVGLJEIO-SNVBAGLBSA-N 0 1 342.639 5.092 10 0 EKAEMN Cc1ccc(C)c([C@@H](C)NCc2cc(F)ccc2Br)c1 ZINC000038038913 213195293 /nfs/dbraw/zinc/19/52/93/213195293.db2.gz SXUWAERRWKRZEF-CYBMUJFWSA-N 0 1 336.248 5.056 10 0 EKAEMN Cc1ccc(C)c([C@H](C)NCc2cc(F)ccc2Br)c1 ZINC000038038914 213195824 /nfs/dbraw/zinc/19/58/24/213195824.db2.gz SXUWAERRWKRZEF-ZDUSSCGKSA-N 0 1 336.248 5.056 10 0 EKAEMN Cc1ccc([C@@H](C)NCc2cc(F)ccc2Br)c(C)c1 ZINC000038038971 202092455 /nfs/dbraw/zinc/09/24/55/202092455.db2.gz YTMSNWMPEIPBSJ-CYBMUJFWSA-N 0 1 336.248 5.056 10 0 EKAEMN Cc1ccc([C@H](C)NCc2cc(F)ccc2Br)c(C)c1 ZINC000038038972 213195821 /nfs/dbraw/zinc/19/58/21/213195821.db2.gz YTMSNWMPEIPBSJ-ZDUSSCGKSA-N 0 1 336.248 5.056 10 0 EKAEMN Cc1ccc([C@@H](C)NCc2cc(F)ccc2Br)cc1C ZINC000038039015 202093032 /nfs/dbraw/zinc/09/30/32/202093032.db2.gz KCJBODRZJFLBES-CYBMUJFWSA-N 0 1 336.248 5.056 10 0 EKAEMN Cc1ccc([C@H](C)NCc2cc(F)ccc2Br)cc1C ZINC000038039016 213196308 /nfs/dbraw/zinc/19/63/08/213196308.db2.gz KCJBODRZJFLBES-ZDUSSCGKSA-N 0 1 336.248 5.056 10 0 EKAEMN Cc1ccc([C@H](NCc2cc(F)ccc2Br)C2CC2)cc1 ZINC000038039133 202092314 /nfs/dbraw/zinc/09/23/14/202092314.db2.gz XROWMHBFPZSAQM-SFHVURJKSA-N 0 1 348.259 5.138 10 0 EKAEMN Cc1ccc([C@@H](NCc2cc(F)ccc2Br)C2CC2)cc1 ZINC000038039134 213195801 /nfs/dbraw/zinc/19/58/01/213195801.db2.gz XROWMHBFPZSAQM-GOSISDBHSA-N 0 1 348.259 5.138 10 0 EKAEMN CC(C)[C@H](NCc1cc(F)ccc1Br)c1ccccc1 ZINC000038039173 202092078 /nfs/dbraw/zinc/09/20/78/202092078.db2.gz UBFRYZBPDHREDB-KRWDZBQOSA-N 0 1 336.248 5.075 10 0 EKAEMN CC(C)[C@@H](NCc1cc(F)ccc1Br)c1ccccc1 ZINC000038039174 213195805 /nfs/dbraw/zinc/19/58/05/213195805.db2.gz UBFRYZBPDHREDB-QGZVFWFLSA-N 0 1 336.248 5.075 10 0 EKAEMN Cc1cc(Nc2ccc(Br)cc2C)c2ccccc2n1 ZINC000040400780 213297870 /nfs/dbraw/zinc/29/78/70/213297870.db2.gz OTPKRTJZVLCNPE-UHFFFAOYSA-N 0 1 327.225 5.358 10 0 EKAEMN Cc1cc(Nc2ccccc2C(=O)[O-])c2ccc(C(F)(F)F)cc2[nH+]1 ZINC000040570846 213352321 /nfs/dbraw/zinc/35/23/21/213352321.db2.gz WLNZCAXXQXFQBE-UHFFFAOYSA-N 0 1 346.308 5.004 10 0 EKAEMN CSc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)[nH]1 ZINC000040641468 213364088 /nfs/dbraw/zinc/36/40/88/213364088.db2.gz SJGABECCXVNYOE-UHFFFAOYSA-N 0 1 335.259 5.772 10 0 EKAEMN CC(=O)Nc1ccc(Cl)c(Nc2ccnc3c(C)cc(C)cc23)c1 ZINC000041055005 202471861 /nfs/dbraw/zinc/47/18/61/202471861.db2.gz IVFQLPMYNVCQCJ-UHFFFAOYSA-N 0 1 339.826 5.207 10 0 EKAEMN Cc1ccc2c(Nc3ccc(Br)cc3C)ccnc2c1C ZINC000041055356 213410550 /nfs/dbraw/zinc/41/05/50/213410550.db2.gz DVQIPKQXGZGUTI-UHFFFAOYSA-N 0 1 341.252 5.666 10 0 EKAEMN CC[C@H](N[C@@H](C)c1sccc1Br)c1cccs1 ZINC000049529602 214014796 /nfs/dbraw/zinc/01/47/96/214014796.db2.gz HKOVFSQLGIMWFU-ONGXEEELSA-N 0 1 330.316 5.374 10 0 EKAEMN CC[C@H](N[C@H](C)c1sccc1Br)c1cccs1 ZINC000049529604 214014828 /nfs/dbraw/zinc/01/48/28/214014828.db2.gz HKOVFSQLGIMWFU-KOLCDFICSA-N 0 1 330.316 5.374 10 0 EKAEMN CCC[C@H](N[C@@H](C)c1sccc1Br)c1cccs1 ZINC000049541789 214015133 /nfs/dbraw/zinc/01/51/33/214015133.db2.gz HPDWUOOMBWQRKM-JQWIXIFHSA-N 0 1 344.343 5.764 10 0 EKAEMN CCC[C@@H](N[C@H](C)c1sccc1Br)c1cccs1 ZINC000049541792 214014884 /nfs/dbraw/zinc/01/48/84/214014884.db2.gz HPDWUOOMBWQRKM-ZYHUDNBSSA-N 0 1 344.343 5.764 10 0 EKAEMN CSc1nc2cc(Cl)c(Oc3cccc4ccccc43)cc2[nH]1 ZINC000053276653 214174564 /nfs/dbraw/zinc/17/45/64/214174564.db2.gz BRUDBEAFYXLNQE-UHFFFAOYSA-N 0 1 340.835 5.884 10 0 EKAEMN COc1ccc2c(c1)nccc2Nc1ccc(Br)cc1C ZINC000054202367 214223550 /nfs/dbraw/zinc/22/35/50/214223550.db2.gz RQWFTBBUBRKAJQ-UHFFFAOYSA-N 0 1 343.224 5.058 10 0 EKAEMN CCOc1cc2nccc(Nc3ccccc3Cl)c2cc1OCC ZINC000054202405 214223867 /nfs/dbraw/zinc/22/38/67/214223867.db2.gz RPXBDTBXKXYDLF-UHFFFAOYSA-N 0 1 342.826 5.429 10 0 EKAEMN CCOc1cc2nccc(Nc3cc(C)cc(C)c3)c2cc1OCC ZINC000054202410 214224833 /nfs/dbraw/zinc/22/48/33/214224833.db2.gz STTZZFDYZYQNEO-UHFFFAOYSA-N 0 1 336.435 5.393 10 0 EKAEMN CCOc1cc2nccc(Nc3ccccc3CC)c2cc1OCC ZINC000054202417 214224710 /nfs/dbraw/zinc/22/47/10/214224710.db2.gz IICIKYBMZPAFLX-UHFFFAOYSA-N 0 1 336.435 5.338 10 0 EKAEMN CCOc1cc2nccc(Nc3ccc(C)cc3C)c2cc1OCC ZINC000054202422 214224919 /nfs/dbraw/zinc/22/49/19/214224919.db2.gz IELUDTKWJNGHQN-UHFFFAOYSA-N 0 1 336.435 5.393 10 0 EKAEMN CCOc1cc2nccc(Nc3cc(F)cc(F)c3)c2cc1OCC ZINC000054202435 214225167 /nfs/dbraw/zinc/22/51/67/214225167.db2.gz WOCBWAIXOVKBFL-UHFFFAOYSA-N 0 1 344.361 5.054 10 0 EKAEMN CCOc1cc2nccc(Nc3cc(F)ccc3F)c2cc1OCC ZINC000054202440 214225136 /nfs/dbraw/zinc/22/51/36/214225136.db2.gz JQHUOWHPLMHDNM-UHFFFAOYSA-N 0 1 344.361 5.054 10 0 EKAEMN COc1cc2nccc(Nc3ccccc3C(F)(F)F)c2cc1OC ZINC000065005277 202823326 /nfs/dbraw/zinc/82/33/26/202823326.db2.gz XTWTXZFHRYGBGL-UHFFFAOYSA-N 0 1 348.324 5.014 10 0 EKAEMN Cc1cc2nc(-c3ccc(Br)cc3Cl)[nH]c2c(C)c1 ZINC000073638128 563930821 /nfs/dbraw/zinc/93/08/21/563930821.db2.gz WJLCGQORZCMEJC-UHFFFAOYSA-N 0 1 335.632 5.263 10 0 EKAEMN Clc1ccc2nc(-c3ccc(Cl)cc3Br)[nH]c2c1 ZINC000073638140 563930839 /nfs/dbraw/zinc/93/08/39/563930839.db2.gz ROZNHCAOOKQWAN-UHFFFAOYSA-N 0 1 342.023 5.299 10 0 EKAEMN Cc1cc2nc(-c3ccc(Cl)cc3Br)[nH]c2c(C)c1 ZINC000073638141 563930828 /nfs/dbraw/zinc/93/08/28/563930828.db2.gz JNDYEDVPJFKUOV-UHFFFAOYSA-N 0 1 335.632 5.263 10 0 EKAEMN Cc1cc2nc(-c3ccc(Br)cc3F)[nH]c2cc1Cl ZINC000073638263 202369729 /nfs/dbraw/zinc/36/97/29/202369729.db2.gz ZFXCWSTXPUQPER-UHFFFAOYSA-N 0 1 339.595 5.093 10 0 EKAEMN Cc1ccc2nc(-c3cccc4c(Br)cccc34)[nH]c2c1 ZINC000073639190 563931249 /nfs/dbraw/zinc/93/12/49/563931249.db2.gz JFXLTXWFDYGICC-UHFFFAOYSA-N 0 1 337.220 5.454 10 0 EKAEMN Cc1cc2nc(-c3cccc4c(Cl)cccc34)[nH]c2cc1Cl ZINC000073639195 563931270 /nfs/dbraw/zinc/93/12/70/563931270.db2.gz JTTFVZVAYGBKTN-UHFFFAOYSA-N 0 1 327.214 5.998 10 0 EKAEMN Clc1ccc2nc(-c3cc(Br)ccc3Cl)[nH]c2c1 ZINC000073639909 563931024 /nfs/dbraw/zinc/93/10/24/563931024.db2.gz OHKFXHZSQCRFPZ-UHFFFAOYSA-N 0 1 342.023 5.299 10 0 EKAEMN Clc1ccc2nc(-c3ccc(-c4ccccc4Cl)o3)[nH]c2c1 ZINC000085345282 564116068 /nfs/dbraw/zinc/11/60/68/564116068.db2.gz BKMFOYWZQDNTRQ-UHFFFAOYSA-N 0 1 329.186 5.797 10 0 EKAEMN Clc1ccc(-c2ccc(-c3nc4ccc(Cl)cc4[nH]3)o2)cc1 ZINC000085345302 564116048 /nfs/dbraw/zinc/11/60/48/564116048.db2.gz OQLBIUWNJJPCOA-UHFFFAOYSA-N 0 1 329.186 5.797 10 0 EKAEMN Cc1ccc2nc(-c3ccc(-c4cccc(Cl)c4Cl)o3)[nH]c2c1 ZINC000085345326 564116060 /nfs/dbraw/zinc/11/60/60/564116060.db2.gz NGOFSDLAIIXXMF-UHFFFAOYSA-N 0 1 343.213 6.105 10 0 EKAEMN Cc1ccc2nc(-c3ccc(-c4ccc(Cl)cc4Cl)o3)[nH]c2c1 ZINC000085345334 564116031 /nfs/dbraw/zinc/11/60/31/564116031.db2.gz UTUXQRPTIBMFSH-UHFFFAOYSA-N 0 1 343.213 6.105 10 0 EKAEMN Cc1ccc2nc(-c3ccc(-c4cc(Cl)ccc4Cl)o3)[nH]c2c1 ZINC000085345351 564116063 /nfs/dbraw/zinc/11/60/63/564116063.db2.gz AECJZSJDRGDLQN-UHFFFAOYSA-N 0 1 343.213 6.105 10 0 EKAEMN Cc1ccc2nc(-c3ccc(-c4ccc(Cl)c(Cl)c4)o3)[nH]c2c1 ZINC000085345360 564116033 /nfs/dbraw/zinc/11/60/33/564116033.db2.gz QYAGHNPDONAIPT-UHFFFAOYSA-N 0 1 343.213 6.105 10 0 EKAEMN Cc1cccc(C)c1-c1ccccc1P(C(C)(C)C)C(C)(C)C ZINC000095081015 218274994 /nfs/dbraw/zinc/27/49/94/218274994.db2.gz BKSBWMABBLBKKW-UHFFFAOYSA-N 0 1 326.464 6.675 10 0 EKAEMN Fc1ccc(C(F)(F)F)cc1-c1cnc(Nc2ccncc2)s1 ZINC000097758425 219054851 /nfs/dbraw/zinc/05/48/51/219054851.db2.gz SQJJKHYLPINZSN-UHFFFAOYSA-N 0 1 339.317 5.107 10 0 EKAEMN O=C(C(c1ccccc1)C(F)(F)F)[C@H](c1ccccc1)C(F)(F)F ZINC000098090662 219082723 /nfs/dbraw/zinc/08/27/23/219082723.db2.gz LLVFASXAIVFWLJ-OKILXGFUSA-N 0 1 346.270 5.248 10 0 EKAEMN O=C(C(c1ccccc1)C(F)(F)F)[C@@H](c1ccccc1)C(F)(F)F ZINC000098090662 219082722 /nfs/dbraw/zinc/08/27/22/219082722.db2.gz LLVFASXAIVFWLJ-OKILXGFUSA-N 0 1 346.270 5.248 10 0 EKAEMN O=C([C@H](c1ccccc1)C(F)(F)F)[C@H](c1ccccc1)C(F)(F)F ZINC000098090664 219082667 /nfs/dbraw/zinc/08/26/67/219082667.db2.gz LLVFASXAIVFWLJ-KBPBESRZSA-N 0 1 346.270 5.248 10 0 EKAEMN C[C@@H](c1cccc(Cl)c1)N(C)Cc1ccc(Br)s1 ZINC000103979150 219335093 /nfs/dbraw/zinc/33/50/93/219335093.db2.gz UOWVHHSBYBMEDL-JTQLQIEISA-N 0 1 344.705 5.357 10 0 EKAEMN C[C@H](c1cccc(Cl)c1)N(C)Cc1ccc(Br)s1 ZINC000103979156 204091743 /nfs/dbraw/zinc/09/17/43/204091743.db2.gz UOWVHHSBYBMEDL-SNVBAGLBSA-N 0 1 344.705 5.357 10 0 EKAEMN CCN[C@H](c1cc(C)oc1C)c1ccc(Br)cc1Cl ZINC000103998203 219336802 /nfs/dbraw/zinc/33/68/02/219336802.db2.gz GSFIINSVUPRWQO-HNNXBMFYSA-N 0 1 342.664 5.011 10 0 EKAEMN CCN[C@@H](c1cc(C)oc1C)c1ccc(Br)cc1Cl ZINC000103998206 219336988 /nfs/dbraw/zinc/33/69/88/219336988.db2.gz GSFIINSVUPRWQO-OAHLLOKOSA-N 0 1 342.664 5.011 10 0 EKAEMN CCN[C@H](c1cc(Cl)sc1Cl)c1ccc(C)c(Cl)c1 ZINC000103999554 219337400 /nfs/dbraw/zinc/33/74/00/219337400.db2.gz SAZBJCKERCXEPF-ZDUSSCGKSA-N 0 1 334.699 5.716 10 0 EKAEMN CCN[C@@H](c1cc(Cl)sc1Cl)c1ccc(C)c(Cl)c1 ZINC000103999558 219337326 /nfs/dbraw/zinc/33/73/26/219337326.db2.gz SAZBJCKERCXEPF-CYBMUJFWSA-N 0 1 334.699 5.716 10 0 EKAEMN CCCN[C@@H](c1ccc(CC)s1)c1cc(Cl)sc1Cl ZINC000104012663 219339186 /nfs/dbraw/zinc/33/91/86/219339186.db2.gz RZPGLNQWDUWKSH-CYBMUJFWSA-N 0 1 334.337 5.768 10 0 EKAEMN CCCN[C@H](c1ccc(CC)s1)c1cc(Cl)sc1Cl ZINC000104012670 219339415 /nfs/dbraw/zinc/33/94/15/219339415.db2.gz RZPGLNQWDUWKSH-ZDUSSCGKSA-N 0 1 334.337 5.768 10 0 EKAEMN CN[C@@H](c1cccc(Br)c1)c1ccc(Cl)cc1Cl ZINC000104012792 219338766 /nfs/dbraw/zinc/33/87/66/219338766.db2.gz ZJTKRPVNSZIIJC-AWEZNQCLSA-N 0 1 345.067 5.065 10 0 EKAEMN CN[C@H](c1cccc(Br)c1)c1ccc(Cl)cc1Cl ZINC000104012797 219339088 /nfs/dbraw/zinc/33/90/88/219339088.db2.gz ZJTKRPVNSZIIJC-CQSZACIVSA-N 0 1 345.067 5.065 10 0 EKAEMN CN[C@H](c1cc2ccccc2s1)c1cc(Cl)sc1Cl ZINC000104016121 219339058 /nfs/dbraw/zinc/33/90/58/219339058.db2.gz KULMBIUJYVUFGN-ZDUSSCGKSA-N 0 1 328.289 5.578 10 0 EKAEMN CCCCc1ccc([C@H](NC)c2sccc2Br)cc1 ZINC000104284431 219369453 /nfs/dbraw/zinc/36/94/53/219369453.db2.gz DSDPHBDHVARMAK-HNNXBMFYSA-N 0 1 338.314 5.162 10 0 EKAEMN CCCCc1ccc([C@@H](NC)c2sccc2Br)cc1 ZINC000104284435 219369420 /nfs/dbraw/zinc/36/94/20/219369420.db2.gz DSDPHBDHVARMAK-OAHLLOKOSA-N 0 1 338.314 5.162 10 0 EKAEMN c1ccc(-c2nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3[nH]2)cc1 ZINC000196628784 241035669 /nfs/dbraw/zinc/03/56/69/241035669.db2.gz OETOYNSIUMVENX-UHFFFAOYSA-N 0 1 328.459 5.698 10 0 EKAEMN Cc1cc(NC(=O)c2cc(Cl)ccc2O)c2ccccc2c1N=O ZINC000211833271 241085886 /nfs/dbraw/zinc/08/58/86/241085886.db2.gz XBOJGFUKPJXEBO-UHFFFAOYSA-N 0 1 340.766 5.157 10 0 EKAEMN Cc1ccc(-c2nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3[nH]2)cc1 ZINC000226303542 205124306 /nfs/dbraw/zinc/12/43/06/205124306.db2.gz NNDPQQUCOBYSCF-UHFFFAOYSA-N 0 1 342.486 6.006 10 0 EKAEMN Cc1cc(C23CC4CC(CC(C4)C2)C3)cc2nc(-c3ccccc3)[nH]c21 ZINC000226303599 242096429 /nfs/dbraw/zinc/09/64/29/242096429.db2.gz XANPYDHRNHZBOB-UHFFFAOYSA-N 0 1 342.486 6.006 10 0 EKAEMN