smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc(CNCc2ccc(C)cc2)c1OCc1ccc(F)cc1Cl ZINC000020876288 207218108 /nfs/dbraw/zinc/21/81/08/207218108.db2.gz ZRJIJEDLSSYHHU-UHFFFAOYSA-N 0 1 399.893 5.665 10 0 GKAEMN C[C@@H](Cc1ccccc1)Oc1cccc(NC(=O)c2cc(Cl)ccc2O)c1 ZINC000090767815 208114977 /nfs/dbraw/zinc/11/49/77/208114977.db2.gz HHWNNRWQOZHXHL-HNNXBMFYSA-N 0 1 381.859 5.308 10 0 GKAEMN COc1cccc(CN[C@@H](C)c2ccccc2)c1OCc1ccc(F)cc1Cl ZINC000020876176 210365400 /nfs/dbraw/zinc/36/54/00/210365400.db2.gz WCSMUKWDDFXMIX-INIZCTEOSA-N 0 1 399.893 5.918 10 0 GKAEMN CCOc1cccc(CNCc2ccccc2)c1OCc1ccc(Cl)cc1 ZINC000013730164 221285813 /nfs/dbraw/zinc/28/58/13/221285813.db2.gz MMDPOLKZBHPEFS-UHFFFAOYSA-N 0 1 381.903 5.608 10 0 GKAEMN CSc1ccc(-c2nc(CN(CC3CCC3)C[C@@H]3CCCO3)c(C)o2)cc1 ZINC000015074434 221331329 /nfs/dbraw/zinc/33/13/29/221331329.db2.gz YLYOVPZKFYVOMS-IBGZPJMESA-N 0 1 386.561 5.153 10 0 GKAEMN O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1cc(Cl)ccc1O ZINC000136902405 136192975 /nfs/dbraw/zinc/19/29/75/136192975.db2.gz RMTDBZADHBLHEI-UHFFFAOYSA-N 0 1 398.812 5.307 10 0 GKAEMN Clc1ccc(-c2ccc(CN3CCN(c4cccc(Cl)c4)CC3)o2)cc1 ZINC000211840759 136202915 /nfs/dbraw/zinc/20/29/15/136202915.db2.gz WQWXUBQHLDATMJ-UHFFFAOYSA-N 0 1 387.310 5.576 10 0 GKAEMN COc1ccc(CNCc2ccc(-c3ccc(Br)cc3C)o2)cc1 ZINC000020875981 570283289 /nfs/dbraw/zinc/28/32/89/570283289.db2.gz QWXRYFSYGYSVDW-UHFFFAOYSA-N 0 1 386.289 5.316 10 0 GKAEMN COc1cccc(CNCc2ccccc2)c1OCc1ccc(F)cc1Cl ZINC000020876155 570283415 /nfs/dbraw/zinc/28/34/15/570283415.db2.gz QQUIRYKKIAUDRC-UHFFFAOYSA-N 0 1 385.866 5.357 10 0 GKAEMN COc1cc(Cl)cc(CN[C@H](C)c2ccccc2)c1OCc1ccccc1 ZINC000010473889 570571259 /nfs/dbraw/zinc/57/12/59/570571259.db2.gz XBFUHTLFDJVLOL-QGZVFWFLSA-N 0 1 381.903 5.778 10 0 GKAEMN CCOc1cccc(CN[C@H](C)c2ccccc2)c1OCc1ccc(Cl)cc1 ZINC000013717429 570779088 /nfs/dbraw/zinc/77/90/88/570779088.db2.gz RKUOVYNAVGKAFX-GOSISDBHSA-N 0 1 395.930 6.169 10 0 GKAEMN COc1ccccc1CNCc1ccc(OCc2ccccc2Cl)c(OC)c1 ZINC000013720266 570780063 /nfs/dbraw/zinc/78/00/63/570780063.db2.gz PHQROVCSICPXFR-UHFFFAOYSA-N 0 1 397.902 5.226 10 0 GKAEMN CCOc1cccc(CNCc2ccc(OC)cc2)c1OCc1ccccc1F ZINC000013730021 570782777 /nfs/dbraw/zinc/78/27/77/570782777.db2.gz JHONOVNKGGDJFI-UHFFFAOYSA-N 0 1 395.474 5.102 10 0 GKAEMN Clc1cc(Br)ccc1-c1ccc(CNCc2cccs2)o1 ZINC000020875627 207217960 /nfs/dbraw/zinc/21/79/60/207217960.db2.gz CXTZQBQFTRXOPG-UHFFFAOYSA-N 0 1 382.710 5.714 10 0 GKAEMN COc1ccc(CNCc2cc(Cl)ccc2OCc2ccc(C)cc2)cc1 ZINC000020875203 207218568 /nfs/dbraw/zinc/21/85/68/207218568.db2.gz PQSOJUJVERNJRT-UHFFFAOYSA-N 0 1 381.903 5.526 10 0 GKAEMN O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1cc(Cl)ccc1O ZINC000090484834 208111922 /nfs/dbraw/zinc/11/19/22/208111922.db2.gz CYUSXNGEQPNEHC-UHFFFAOYSA-N 0 1 386.234 5.182 10 0 GKAEMN O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)c1cc(Cl)ccc1O ZINC000090485082 208114316 /nfs/dbraw/zinc/11/43/16/208114316.db2.gz BOCFLVKEEWPAIK-UHFFFAOYSA-N 0 1 399.686 5.728 10 0 GKAEMN Cc1[nH]n(-c2ccccc2)c(=O)c1Cc1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000104504878 208431855 /nfs/dbraw/zinc/43/18/55/208431855.db2.gz ZOOFBWDEJXDLTF-SFHVURJKSA-N 0 1 399.277 5.835 10 0 GKAEMN COc1ccccc1CNCc1c(OCc2ccc(C)cc2)ccc2ccccc21 ZINC000013720725 221284443 /nfs/dbraw/zinc/28/44/43/221284443.db2.gz SQZCJSPEDJYTRV-UHFFFAOYSA-N 0 1 397.518 6.026 10 0 GKAEMN CCOc1cccc(CNCc2ccc(C)cc2)c1OCc1ccccc1F ZINC000013730018 221285161 /nfs/dbraw/zinc/28/51/61/221285161.db2.gz DGLVYELFUKVRQW-UHFFFAOYSA-N 0 1 379.475 5.402 10 0 GKAEMN C[N@@H+](Cc1c[nH]nc1-c1cccc2ccccc21)Cc1cccc2cnccc21 ZINC000011936170 570449364 /nfs/dbraw/zinc/44/93/64/570449364.db2.gz BPZVUYJILLEBCA-UHFFFAOYSA-N 0 1 378.479 5.410 10 0 GKAEMN Cc1c(CNCc2ccco2)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000010315657 570568528 /nfs/dbraw/zinc/56/85/28/570568528.db2.gz FCADGDPPDVLGGC-UHFFFAOYSA-N 0 1 399.321 6.188 10 0 GKAEMN CCOc1cccc(CN[C@H](C)c2ccccc2)c1OCc1ccccc1Cl ZINC000013717433 570779412 /nfs/dbraw/zinc/77/94/12/570779412.db2.gz LFHQZGNQGJMTAA-GOSISDBHSA-N 0 1 395.930 6.169 10 0 GKAEMN CCOc1cccc(CNCc2ccc(F)cc2)c1OCc1ccccc1F ZINC000013729986 570782784 /nfs/dbraw/zinc/78/27/84/570782784.db2.gz VQUDOTFQJJOOBD-UHFFFAOYSA-N 0 1 383.438 5.232 10 0 GKAEMN CCOc1cccc(CNCc2ccncc2)c1OCc1ccccc1Cl ZINC000013729856 210083812 /nfs/dbraw/zinc/08/38/12/210083812.db2.gz BHLFPSWXHZGUAI-UHFFFAOYSA-N 0 1 382.891 5.003 10 0 GKAEMN Oc1c(/C=C(\c2nc3ccccc3[nH]2)c2ccccc2)ccc(Cl)c1Cl ZINC000005635318 204145033 /nfs/dbraw/zinc/14/50/33/204145033.db2.gz XJZXIMREZGZFAT-QINSGFPZSA-N 0 1 381.262 6.164 10 0 GKAEMN Cc1c(-c2cc(Cl)cc(-c3ccc(F)cc3)c2)ccc2nc(N)nc(N)c12 ZINC000084732491 205399500 /nfs/dbraw/zinc/39/95/00/205399500.db2.gz HEYQYBUXXCBNBI-UHFFFAOYSA-N 0 1 378.838 5.229 10 0 GKAEMN Cc1ccc(NC(=O)c2cc(Cl)ccc2O)cc1OCCc1ccccc1 ZINC000090484926 211188708 /nfs/dbraw/zinc/18/87/08/211188708.db2.gz LZADJJKSFDPSTM-UHFFFAOYSA-N 0 1 381.859 5.228 10 0 GKAEMN Cc1cccc(OCCc2ccccc2)c1NC(=O)c1cc(Cl)ccc1O ZINC000090484861 211187511 /nfs/dbraw/zinc/18/75/11/211187511.db2.gz XTIZVHDOJUXRAX-UHFFFAOYSA-N 0 1 381.859 5.228 10 0 GKAEMN CCOc1cc(CNCc2ccccc2Cl)ccc1OCc1ccc(C)cc1 ZINC000020874305 207217097 /nfs/dbraw/zinc/21/70/97/207217097.db2.gz KBIVYTBMTMIOOG-UHFFFAOYSA-N 0 1 395.930 5.916 10 0 GKAEMN Cc1ccc(COc2ccc(Cl)cc2CNCc2ccc3c(c2)OCO3)cc1 ZINC000020875136 207218621 /nfs/dbraw/zinc/21/86/21/207218621.db2.gz VQHDOMMNPOLHJE-UHFFFAOYSA-N 0 1 395.886 5.246 10 0 GKAEMN N[C@@H](c1cc(Br)ccc1Br)c1c(F)cccc1Cl ZINC000021814459 207238040 /nfs/dbraw/zinc/23/80/40/207238040.db2.gz XXQFMAXJHDJJLQ-ZDUSSCGKSA-N 0 1 393.481 5.052 10 0 GKAEMN CCCOc1c(CN[C@H](C)c2ccccc2)cc(Br)cc1OC ZINC000020934105 210371331 /nfs/dbraw/zinc/37/13/31/210371331.db2.gz YEGWXYITMRNXHI-CQSZACIVSA-N 0 1 378.310 5.097 10 0 GKAEMN COc1ccc(CNCc2cc(Cl)cc(OC)c2OCc2ccccc2)cc1 ZINC000010475395 221104008 /nfs/dbraw/zinc/10/40/08/221104008.db2.gz FXPAYKDADMBRLM-UHFFFAOYSA-N 0 1 397.902 5.226 10 0 GKAEMN CCOc1cccc(CNCc2ccc(F)cc2)c1OCc1ccccc1Cl ZINC000013729792 221285545 /nfs/dbraw/zinc/28/55/45/221285545.db2.gz RKUWRAMJQODWHD-UHFFFAOYSA-N 0 1 399.893 5.747 10 0 GKAEMN CCOc1cccc(CNCc2ccc(C)cc2)c1OCc1ccccc1Cl ZINC000013729825 570782759 /nfs/dbraw/zinc/78/27/59/570782759.db2.gz XPVMPQLDDCRTLT-UHFFFAOYSA-N 0 1 395.930 5.916 10 0 GKAEMN CSc1ccc(-c2nc(CN(CC3CCC3)C[C@H]3CCCO3)c(C)o2)cc1 ZINC000015074435 210151389 /nfs/dbraw/zinc/15/13/89/210151389.db2.gz YLYOVPZKFYVOMS-LJQANCHMSA-N 0 1 386.561 5.153 10 0 GKAEMN Oc1ccccc1-c1nc(/C=C\c2c[nH]c3ccccc23)nc(-c2ccccc2)n1 ZINC000096459544 211341187 /nfs/dbraw/zinc/34/11/87/211341187.db2.gz HGQPCPHJXPXMIZ-PFONDFGASA-N 0 1 390.446 5.563 10 0 GKAEMN Cc1c(NC(=O)c2cc(Cl)ccc2O)cccc1OCCc1ccccc1 ZINC000090485051 211188678 /nfs/dbraw/zinc/18/86/78/211188678.db2.gz PDJLVRFJUJZVTO-UHFFFAOYSA-N 0 1 381.859 5.228 10 0 GKAEMN CCCCOc1ccc(OCCCC)c(NC(=O)c2cc(Cl)ccc2O)c1 ZINC000090447607 211187441 /nfs/dbraw/zinc/18/74/41/211187441.db2.gz YSZSRQOMCASJHI-UHFFFAOYSA-N 0 1 391.895 5.656 10 0 GKAEMN Cc1ccc(CNCc2ccc(-c3ccc(Br)cc3Cl)o2)cc1 ZINC000020875717 207218295 /nfs/dbraw/zinc/21/82/95/207218295.db2.gz GZSMZBNJIHZWDF-UHFFFAOYSA-N 0 1 390.708 5.961 10 0 GKAEMN CCOc1cccc(CNCc2ccc(C)cc2)c1OCc1ccc(Cl)cc1 ZINC000013730243 221285259 /nfs/dbraw/zinc/28/52/59/221285259.db2.gz JOVXWRSGGYADPC-UHFFFAOYSA-N 0 1 395.930 5.916 10 0 GKAEMN CCOc1cc(CNCc2cccnc2)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020874830 221515467 /nfs/dbraw/zinc/51/54/67/221515467.db2.gz RAMISLCHRDAHAH-UHFFFAOYSA-N 0 1 396.918 5.311 10 0 GKAEMN COc1cc(Cl)cc(CNCc2ccc(F)cc2)c1OCc1ccccc1 ZINC000010475212 570571172 /nfs/dbraw/zinc/57/11/72/570571172.db2.gz LSEGQBOMLIWDIL-UHFFFAOYSA-N 0 1 385.866 5.357 10 0 GKAEMN COc1ccccc1CNCc1cc(Cl)c(OCc2ccccc2)c(OC)c1 ZINC000013720451 570779895 /nfs/dbraw/zinc/77/98/95/570779895.db2.gz YEEVIAAVHZBLKP-UHFFFAOYSA-N 0 1 397.902 5.226 10 0 GKAEMN Clc1ccc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000019362097 570979383 /nfs/dbraw/zinc/97/93/83/570979383.db2.gz KGMOTQLAIDJARN-UHFFFAOYSA-N 0 1 376.931 5.247 10 0 GKAEMN CCc1ccc([C@H]2c3cccn3CCCN2Cc2cccc(OC)c2OC)cc1 ZINC000036348072 205012966 /nfs/dbraw/zinc/01/29/66/205012966.db2.gz PBURHDSXUFDNQT-DEOSSOPVSA-N 0 1 390.527 5.063 10 0 GKAEMN O=[S@]1C=CC2=CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC[C@H]21 ZINC000095933072 211284172 /nfs/dbraw/zinc/28/41/72/211284172.db2.gz ABHMCZVAOHKTRD-VAVYLYDRSA-N 0 1 397.543 5.213 10 0 GKAEMN COc1cccc(-c2nc(CN(C)[C@@H]3CCCc4ccccc43)c(C)o2)c1OC ZINC000012204424 206869254 /nfs/dbraw/zinc/86/92/54/206869254.db2.gz OFVXYTLFGPPTLM-OAQYLSRUSA-N 0 1 392.499 5.177 10 0 GKAEMN C[C@@H](N[C@H](c1cccs1)c1ccccc1)c1ccc(Br)s1 ZINC000038002888 207250113 /nfs/dbraw/zinc/25/01/13/207250113.db2.gz ASELLROZXJRONX-PXAZEXFGSA-N 0 1 378.360 6.012 10 0 GKAEMN O=C(Nc1ccc(Br)c(C(F)(F)F)c1)c1cc(Cl)ccc1O ZINC000090484901 208111877 /nfs/dbraw/zinc/11/18/77/208111877.db2.gz RTMWXFHIEURUEK-UHFFFAOYSA-N 0 1 394.574 5.079 10 0 GKAEMN CCCOc1c(CN[C@@H](C)c2ccccc2)cc(Br)cc1OC ZINC000020934099 210371653 /nfs/dbraw/zinc/37/16/53/210371653.db2.gz YEGWXYITMRNXHI-AWEZNQCLSA-N 0 1 378.310 5.097 10 0 GKAEMN Cc1c([C@@H](C)NCc2cc(CC(C)C)n[nH]2)cnn1-c1cccc2ccccc21 ZINC000012299818 221175583 /nfs/dbraw/zinc/17/55/83/221175583.db2.gz ALTSLYNQVBVIFO-QGZVFWFLSA-N 0 1 387.531 5.106 10 0 GKAEMN Cc1c([C@@H](C)NCc2ccc3cc(Cl)ccc3n2)cnn1-c1ccccc1 ZINC000012434636 518186143 /nfs/dbraw/zinc/18/61/43/518186143.db2.gz JNKIMOVEMWHQPU-OAHLLOKOSA-N 0 1 376.891 5.233 10 0 GKAEMN Fc1ccc(CNCc2ccc(-c3ccc(Br)cc3Cl)o2)cc1 ZINC000020875675 570283379 /nfs/dbraw/zinc/28/33/79/570283379.db2.gz FHLUIHNXNVQKAU-UHFFFAOYSA-N 0 1 394.671 5.791 10 0 GKAEMN CCOc1cccc(CNCc2cccs2)c1OCc1ccc(Cl)cc1 ZINC000013717487 570779562 /nfs/dbraw/zinc/77/95/62/570779562.db2.gz FBJVBEDSPFSAOE-UHFFFAOYSA-N 0 1 387.932 5.669 10 0 GKAEMN CCOc1cccc(CN[C@@H](C)c2ccccc2)c1OCc1ccccc1Cl ZINC000013717431 570779717 /nfs/dbraw/zinc/77/97/17/570779717.db2.gz LFHQZGNQGJMTAA-SFHVURJKSA-N 0 1 395.930 6.169 10 0 GKAEMN COc1ccccc1CNCc1ccc(OCc2cccc(Cl)c2)c(OC)c1 ZINC000013720605 570780045 /nfs/dbraw/zinc/78/00/45/570780045.db2.gz ZZQREYDEKNVEHB-UHFFFAOYSA-N 0 1 397.902 5.226 10 0 GKAEMN CCOc1cccc(CNCc2ccncc2)c1OCc1ccc(Cl)cc1 ZINC000013730276 570782767 /nfs/dbraw/zinc/78/27/67/570782767.db2.gz KNRPFJPBEQKRAN-UHFFFAOYSA-N 0 1 382.891 5.003 10 0 GKAEMN COc1cc(Cl)cc(CNCc2ccc(C)cc2)c1OCc1ccccc1 ZINC000010475382 204335547 /nfs/dbraw/zinc/33/55/47/204335547.db2.gz DRQJPFZXSWPIAB-UHFFFAOYSA-N 0 1 381.903 5.526 10 0 GKAEMN CCCCc1ncc(CN2CCc3c4ccccc4[nH]c3[C@@H]2c2cccc(C)n2)[nH]1 ZINC000012195137 204381340 /nfs/dbraw/zinc/38/13/40/204381340.db2.gz KENJRCHSIPZBIR-VWLOTQADSA-N 0 1 399.542 5.085 10 0 GKAEMN COc1cccc(-c2nc(CN(C)[C@H]3CCCc4ccccc43)c(C)o2)c1OC ZINC000012204429 204382735 /nfs/dbraw/zinc/38/27/35/204382735.db2.gz OFVXYTLFGPPTLM-NRFANRHFSA-N 0 1 392.499 5.177 10 0 GKAEMN Cc1c(NC(=O)c2cc(Cl)ccc2O)cc(C(F)(F)F)cc1C(F)(F)F ZINC000095594148 211279952 /nfs/dbraw/zinc/27/99/52/211279952.db2.gz FDZOZGZZOBAWRI-UHFFFAOYSA-N 0 1 397.702 5.644 10 0 GKAEMN Cc1ccc(CCOc2cccc(NC(=O)c3cc(Cl)ccc3O)c2)cc1 ZINC000090378284 211188188 /nfs/dbraw/zinc/18/81/88/211188188.db2.gz KNRSMTSRRVBKIG-UHFFFAOYSA-N 0 1 381.859 5.228 10 0 GKAEMN O=C(Nc1cccc(OCCc2cccc(F)c2)c1)c1cc(Cl)ccc1O ZINC000090558586 211187173 /nfs/dbraw/zinc/18/71/73/211187173.db2.gz GQPQXJCXGADOLO-UHFFFAOYSA-N 0 1 385.822 5.059 10 0 GKAEMN C[C@@H](N[C@@H]1CCSc2ccc(Cl)cc21)c1ccc(Br)s1 ZINC000038002906 207249630 /nfs/dbraw/zinc/24/96/30/207249630.db2.gz OEDQEHALHGKHAI-BXKDBHETSA-N 0 1 388.783 6.052 10 0 GKAEMN O=C(Nc1ccc(Br)cc1C(F)(F)F)c1cc(Cl)ccc1O ZINC000090549027 208115398 /nfs/dbraw/zinc/11/53/98/208115398.db2.gz VHLYPJFMXZOFRJ-UHFFFAOYSA-N 0 1 394.574 5.079 10 0 GKAEMN Cc1cccc(C)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1 ZINC000095081012 208153404 /nfs/dbraw/zinc/15/34/04/208153404.db2.gz YVILJTVSQJMYFT-UHFFFAOYSA-N 0 1 378.540 7.743 10 0 GKAEMN COc1cccc(CN[C@H](C)c2ccccc2)c1OCc1ccc(F)cc1Cl ZINC000020876178 570283458 /nfs/dbraw/zinc/28/34/58/570283458.db2.gz WCSMUKWDDFXMIX-MRXNPFEDSA-N 0 1 399.893 5.918 10 0 GKAEMN C[C@@H](NCc1ccc(-c2ccc(Br)cc2Cl)o1)c1ccccc1 ZINC000020875607 570283489 /nfs/dbraw/zinc/28/34/89/570283489.db2.gz LTPCYXQKMGYRHW-CYBMUJFWSA-N 0 1 390.708 6.213 10 0 GKAEMN CCOc1cccc(CN[C@@H](C)c2ccccc2)c1OCc1ccccc1F ZINC000013729893 570782821 /nfs/dbraw/zinc/78/28/21/570782821.db2.gz IVIHJKYYOWPAQF-SFHVURJKSA-N 0 1 379.475 5.654 10 0 GKAEMN CCOc1cccc(CNCc2cccnc2)c1OCc1ccccc1Cl ZINC000013731744 570783127 /nfs/dbraw/zinc/78/31/27/570783127.db2.gz YWNUOOZITSKNRM-UHFFFAOYSA-N 0 1 382.891 5.003 10 0 GKAEMN CCOc1cccc(CN[C@H](C)c2ccccc2)c1OCc1ccccc1F ZINC000013729896 210084429 /nfs/dbraw/zinc/08/44/29/210084429.db2.gz IVIHJKYYOWPAQF-GOSISDBHSA-N 0 1 379.475 5.654 10 0 GKAEMN CCOc1cccc(CNCc2cccs2)c1OCc1ccccc1Cl ZINC000013717489 210082828 /nfs/dbraw/zinc/08/28/28/210082828.db2.gz GXPTZURMMYRNEO-UHFFFAOYSA-N 0 1 387.932 5.669 10 0 GKAEMN Fc1ccc(-c2[nH]c(-c3ccccc3Br)nc2-c2ccncc2)cc1 ZINC000003952166 204023038 /nfs/dbraw/zinc/02/30/38/204023038.db2.gz COVWDRBCMJOSQM-UHFFFAOYSA-N 0 1 394.247 5.707 10 0 GKAEMN CCc1ccc([C@@H]2c3cccn3CCCN2Cc2cccc(OC)c2OC)cc1 ZINC000036348071 205013052 /nfs/dbraw/zinc/01/30/52/205013052.db2.gz PBURHDSXUFDNQT-XMMPIXPASA-N 0 1 390.527 5.063 10 0 GKAEMN Cc1ccc(Sc2ncnc(NN(c3ccccc3)c3ccccc3)c2N)cc1 ZINC000040777801 205071921 /nfs/dbraw/zinc/07/19/21/205071921.db2.gz XBQXNLRCAGHFLT-UHFFFAOYSA-N 0 1 399.523 5.684 10 0 GKAEMN Cc1cccc(CCOc2cccc(NC(=O)c3cc(Cl)ccc3O)c2)c1 ZINC000090398001 211188436 /nfs/dbraw/zinc/18/84/36/211188436.db2.gz VKNAJTJSJQTTBJ-UHFFFAOYSA-N 0 1 381.859 5.228 10 0 GKAEMN N[C@H](c1cc(Br)ccc1Br)c1c(F)cccc1Cl ZINC000021814460 210395294 /nfs/dbraw/zinc/39/52/94/210395294.db2.gz XXQFMAXJHDJJLQ-CYBMUJFWSA-N 0 1 393.481 5.052 10 0 GKAEMN O=C(Nc1ccc(OCc2ccccc2)cc1)c1[nH]nc2c1CCc1ccccc1-2 ZINC000009728269 221091156 /nfs/dbraw/zinc/09/11/56/221091156.db2.gz FESOMMWQOXDKAF-UHFFFAOYSA-N 0 1 395.462 5.007 10 0 GKAEMN Cc1c([C@H](C)NCc2cc(CC(C)C)n[nH]2)cnn1-c1cccc2ccccc21 ZINC000012299817 221176286 /nfs/dbraw/zinc/17/62/86/221176286.db2.gz ALTSLYNQVBVIFO-KRWDZBQOSA-N 0 1 387.531 5.106 10 0 GKAEMN Cc1c([C@H](C)NCc2ccc3cc(Cl)ccc3n2)cnn1-c1ccccc1 ZINC000012434637 221194040 /nfs/dbraw/zinc/19/40/40/221194040.db2.gz JNKIMOVEMWHQPU-HNNXBMFYSA-N 0 1 376.891 5.233 10 0 GKAEMN COc1ccccc1CNCc1c(OCc2ccccc2)ccc2ccccc21 ZINC000013720297 221283890 /nfs/dbraw/zinc/28/38/90/221283890.db2.gz IRETYGJDGSUPPF-UHFFFAOYSA-N 0 1 383.491 5.717 10 0 GKAEMN C[C@H](N[C@@H]1CCSc2ccc(Cl)cc21)c1ccc(Br)s1 ZINC000038002905 221877113 /nfs/dbraw/zinc/87/71/13/221877113.db2.gz OEDQEHALHGKHAI-JOYOIKCWSA-N 0 1 388.783 6.052 10 0 GKAEMN COc1cc(CNCc2ccc(F)cc2)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020875010 570283161 /nfs/dbraw/zinc/28/31/61/570283161.db2.gz DGOVSUOCCNAWIV-UHFFFAOYSA-N 0 1 399.893 5.665 10 0 GKAEMN C[C@H](NCc1ccc(-c2ccc(Br)cc2Cl)o1)c1ccccc1 ZINC000020875609 570283420 /nfs/dbraw/zinc/28/34/20/570283420.db2.gz LTPCYXQKMGYRHW-ZDUSSCGKSA-N 0 1 390.708 6.213 10 0 GKAEMN CCCC(=O)N(c1ccc(F)cc1)C1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000034682754 570300599 /nfs/dbraw/zinc/30/05/99/570300599.db2.gz RWWWVQBCIHNRMI-UHFFFAOYSA-N 0 1 388.914 5.277 10 0 GKAEMN CCOc1cccc(CN[C@@H](C)c2ccccc2)c1OCc1ccc(Cl)cc1 ZINC000013717426 570779095 /nfs/dbraw/zinc/77/90/95/570779095.db2.gz RKUOVYNAVGKAFX-SFHVURJKSA-N 0 1 395.930 6.169 10 0 GKAEMN CCOc1cc(CNCc2ccccc2OC)ccc1OCc1ccc(C)cc1 ZINC000013720731 570779835 /nfs/dbraw/zinc/77/98/35/570779835.db2.gz YHFGDXUPHCBWOW-UHFFFAOYSA-N 0 1 391.511 5.271 10 0 GKAEMN CCOc1cccc(CNCc2cccnc2)c1OCc1ccc(Cl)cc1 ZINC000013731741 570783077 /nfs/dbraw/zinc/78/30/77/570783077.db2.gz BZUQRGXGUPVPNC-UHFFFAOYSA-N 0 1 382.891 5.003 10 0 GKAEMN O=c1c2ccc(Cl)cc2[nH]c(O)c1-c1cccc(NCc2ccccc2)c1 ZINC000013775722 210090314 /nfs/dbraw/zinc/09/03/14/210090314.db2.gz OYVYVLWLPDVJIA-UHFFFAOYSA-N 0 1 376.843 5.166 10 0 GKAEMN O=c1[nH]c2cc(Cl)ccc2c(O)c1-c1cccc(NCc2ccccc2)c1 ZINC000013775722 210090318 /nfs/dbraw/zinc/09/03/18/210090318.db2.gz OYVYVLWLPDVJIA-UHFFFAOYSA-N 0 1 376.843 5.166 10 0 GKAEMN CC(C)c1ccccc1-c1ccccc1P(C1CCCCC1)C1CCCCC1 ZINC000071789846 211062562 /nfs/dbraw/zinc/06/25/62/211062562.db2.gz PQWWLQRSCJJOIS-UHFFFAOYSA-N 0 1 392.567 8.250 10 0 GKAEMN Cc1ccc(OCCc2ccccc2)c(NC(=O)c2cc(Cl)ccc2O)c1 ZINC000090377441 208111434 /nfs/dbraw/zinc/11/14/34/208111434.db2.gz UYBQYSOAFMIGHL-UHFFFAOYSA-N 0 1 381.859 5.228 10 0 GKAEMN C[C@@H](COc1cccc(NC(=O)c2cc(Cl)ccc2O)c1)c1ccccc1 ZINC000090485014 208112290 /nfs/dbraw/zinc/11/22/90/208112290.db2.gz MNRXZRMHFYICMD-HNNXBMFYSA-N 0 1 381.859 5.480 10 0 GKAEMN Cc1cc(C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C)c1 ZINC000090376259 208112305 /nfs/dbraw/zinc/11/23/05/208112305.db2.gz JYAMVRZHSHNQDT-UHFFFAOYSA-N 0 1 392.567 8.051 10 0 GKAEMN COc1ccc(CNCc2ccc(-c3ccc(Br)c(C)c3)o2)cc1 ZINC000020875858 210364260 /nfs/dbraw/zinc/36/42/60/210364260.db2.gz SZRYVVGXUSTYLW-UHFFFAOYSA-N 0 1 386.289 5.316 10 0 GKAEMN COc1cc(Cl)cc(CN[C@@H](C)c2ccccc2)c1OCc1ccccc1 ZINC000010473886 221103605 /nfs/dbraw/zinc/10/36/05/221103605.db2.gz XBFUHTLFDJVLOL-KRWDZBQOSA-N 0 1 381.903 5.778 10 0 GKAEMN CCOc1cccc(CNCc2ccccc2)c1OCc1ccccc1Cl ZINC000013729751 221286102 /nfs/dbraw/zinc/28/61/02/221286102.db2.gz BNQOOMZJNGCWLQ-UHFFFAOYSA-N 0 1 381.903 5.608 10 0 GKAEMN CC(C)C(=O)c1c(O)c2c(-c3ccccc3)cc(=O)oc2c2c1OC(C)(C)C=C2 ZINC000014589301 221312534 /nfs/dbraw/zinc/31/25/34/221312534.db2.gz SVCPILBFQWTZFW-UHFFFAOYSA-N 0 1 390.435 5.189 10 0 endogenous,in-man GKAEMN Cc1ccc(COc2ccc(Br)cc2CNCc2cccnc2)cc1 ZINC000020874566 570283033 /nfs/dbraw/zinc/28/30/33/570283033.db2.gz FVKCUQDKUARZJO-UHFFFAOYSA-N 0 1 397.316 5.021 10 0 GKAEMN Cc1ccc(COc2ccc(Br)cc2CNCc2ccccc2)cc1 ZINC000020874531 570283147 /nfs/dbraw/zinc/28/31/47/570283147.db2.gz JBSRWHSHXDSGSM-UHFFFAOYSA-N 0 1 396.328 5.626 10 0 GKAEMN CCOc1cccc(CNCc2ccc(F)cc2)c1OCc1ccc(Cl)cc1 ZINC000013730210 570782609 /nfs/dbraw/zinc/78/26/09/570782609.db2.gz PIAGOEACPYPKGF-UHFFFAOYSA-N 0 1 399.893 5.747 10 0 GKAEMN CCn1cc(CN(Cc2ccncc2)Cc2ccc(OC)cc2)c2ccccc21 ZINC000013570256 210069367 /nfs/dbraw/zinc/06/93/67/210069367.db2.gz BLINCYAIQLECKT-UHFFFAOYSA-N 0 1 385.511 5.267 10 0 GKAEMN