smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNC(=O)Oc1ccc(-c2ccccc2)cc1 ZINC000000001892 173293473 /nfs/dbraw/zinc/29/34/73/173293473.db2.gz XZGFMHRLEMUFDK-UHFFFAOYSA-N 0 0 227.263 3.072 40 0 in-man BGABRN Cc1cc(Br)c(O)c2ncccc12 ZINC000000002170 187244056 /nfs/dbraw/zinc/24/40/56/187244056.db2.gz JMOVFFLYGIQXMM-UHFFFAOYSA-N 0 0 238.084 3.011 40 0 in-man BGABRN O=c1cc(-c2cccs2)[nH]c2ccccc12 ZINC000000013800 358066920 /nfs/dbraw/zinc/06/69/20/358066920.db2.gz QPVPEYFMYGDDPE-UHFFFAOYSA-N 0 0 227.288 3.257 40 0 BGABRN Cc1cc(C)nc(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)c1 ZINC000000027778 343959119 /nfs/dbraw/zinc/95/91/19/343959119.db2.gz PZYFINKGAYQEBZ-YNEHKIRRSA-N 0 0 244.338 3.073 40 0 BGABRN CCc1ccc(-c2cn3c(n2)SCC3)cc1 ZINC000000027925 343959052 /nfs/dbraw/zinc/95/90/52/343959052.db2.gz JDZMMEUVULQQPG-UHFFFAOYSA-N 0 0 230.336 3.218 40 0 BGABRN CCN(CC)C(=O)c1ccc(Cl)c(Cl)c1 ZINC000000029887 346402939 /nfs/dbraw/zinc/40/29/39/346402939.db2.gz JSZUNEIMRSODOA-UHFFFAOYSA-N 0 0 246.137 3.475 40 0 BGABRN CC1SC(Cc2ccc(Cl)cc2)=NC1=O ZINC000000031541 342670306 /nfs/dbraw/zinc/67/03/06/342670306.db2.gz GQQHJTAIJJMGDO-UHFFFAOYSA-N 0 0 239.727 3.401 40 0 BGABRN Oc1ccccc1-c1cn2cc(Cl)ccc2n1 ZINC000000032540 183300036 /nfs/dbraw/zinc/30/00/36/183300036.db2.gz DDLLODUEQJKYOZ-UHFFFAOYSA-N 0 0 244.681 3.360 40 0 BGABRN Cn1c2ccccc2n2cc(-c3ccccc3)nc12 ZINC000000034781 344025232 /nfs/dbraw/zinc/02/52/32/344025232.db2.gz GPFLNEOQVWXLGV-UHFFFAOYSA-N 0 0 247.301 3.493 40 0 BGABRN COc1ccc(-c2nn(C)c3ccccc32)cc1 ZINC000000035273 175041753 /nfs/dbraw/zinc/04/17/53/175041753.db2.gz HJAGPLGQJPZPAP-UHFFFAOYSA-N 0 0 238.290 3.249 40 0 BGABRN Cn1nc(-c2ccc(F)cc2)c2ccccc21 ZINC000000035304 188099119 /nfs/dbraw/zinc/09/91/19/188099119.db2.gz BRRWQTVYRYFROA-UHFFFAOYSA-N 0 0 226.254 3.379 40 0 BGABRN COc1ccccc1-c1nn(C)c2ccccc21 ZINC000000035308 175311895 /nfs/dbraw/zinc/31/18/95/175311895.db2.gz HTGDBJOLWLMGTA-UHFFFAOYSA-N 0 0 238.290 3.249 40 0 BGABRN CC(C)COc1ccc(OCC(C)C)c(N)c1 ZINC000000035313 188098611 /nfs/dbraw/zinc/09/86/11/188098611.db2.gz FMWUBCKCFBJVOF-UHFFFAOYSA-N 0 0 237.343 3.338 40 0 BGABRN Cc1cccc(OC(=O)Cc2ccc(F)cc2)c1 ZINC000000035921 179161949 /nfs/dbraw/zinc/16/19/49/179161949.db2.gz SOCJYTDORCVBJR-UHFFFAOYSA-N 0 0 244.265 3.282 40 0 BGABRN Cc1ccc(C(=O)c2coc3ccc(O)cc23)o1 ZINC000000036635 188272145 /nfs/dbraw/zinc/27/21/45/188272145.db2.gz SVMWMLVXPSQLAU-UHFFFAOYSA-N 0 0 242.230 3.271 40 0 BGABRN CC1(C)Cc2[nH]c3ccc(O)cc3c2C(=O)C1 ZINC000000036697 487800597 /nfs/dbraw/zinc/80/05/97/487800597.db2.gz JLAFWHUFSSNLGG-UHFFFAOYSA-N 0 0 229.279 3.029 40 0 BGABRN Cc1nnc(Nc2ccccn2)c2ccccc12 ZINC000000036803 398145560 /nfs/dbraw/zinc/14/55/60/398145560.db2.gz UBMVKYYQPGQSNS-UHFFFAOYSA-N 0 0 236.278 3.077 40 0 BGABRN C[C@](O)(c1cccs1)c1ccccc1 ZINC000000037350 345774997 /nfs/dbraw/zinc/77/49/97/345774997.db2.gz AYOJSSYJULAZBA-GFCCVEGCSA-N 0 0 204.294 3.004 40 0 BGABRN C[C@@](O)(c1cccs1)c1ccccc1 ZINC000000037351 384578335 /nfs/dbraw/zinc/57/83/35/384578335.db2.gz AYOJSSYJULAZBA-LBPRGKRZSA-N 0 0 204.294 3.004 40 0 BGABRN CCC1C(=O)N(c2ccc(C)c(C)c2)N=C1C ZINC000000041544 342671084 /nfs/dbraw/zinc/67/10/84/342671084.db2.gz ASXMAQVHRNJLSX-UHFFFAOYSA-N 0 0 230.311 3.066 40 0 BGABRN Cc1ccc(OC(=O)/C=C/c2ccccc2)cn1 ZINC000000043541 178806184 /nfs/dbraw/zinc/80/61/84/178806184.db2.gz TVYKCKKFPJXESA-CSKARUKUSA-N 0 0 239.274 3.009 40 0 BGABRN CC(=O)Oc1ccc(OCc2ccccc2)cc1 ZINC000000050455 187305564 /nfs/dbraw/zinc/30/55/64/187305564.db2.gz YNUDXDBNKZSVPT-UHFFFAOYSA-N 0 0 242.274 3.191 40 0 BGABRN Cc1ccc(NC(=O)CC2CCC2)cc1C ZINC000000050749 342671322 /nfs/dbraw/zinc/67/13/22/342671322.db2.gz WGTIUFDUGZCIET-UHFFFAOYSA-N 0 0 217.312 3.432 40 0 BGABRN Cc1ccc(C)c(S(=O)(=O)c2ccccc2)c1 ZINC000000050944 383819751 /nfs/dbraw/zinc/81/97/51/383819751.db2.gz WOTFCARJUHUAST-UHFFFAOYSA-N 0 0 246.331 3.136 40 0 BGABRN O=C(Nc1ccc(F)cc1)C1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1 ZINC000000052788 182355251 /nfs/dbraw/zinc/35/52/51/182355251.db2.gz CLZFVBKHUUDYLC-ZHONLBEXSA-N 0 0 245.297 3.056 40 0 BGABRN Cc1ccc(C(=O)c2cccs2)s1 ZINC000000054861 187923549 /nfs/dbraw/zinc/92/35/49/187923549.db2.gz SWJLQVOLFNTYCE-UHFFFAOYSA-N 0 0 208.307 3.349 40 0 BGABRN CCOC(=O)Nc1cccc(Cl)c1C ZINC000000063642 170243725 /nfs/dbraw/zinc/24/37/25/170243725.db2.gz PHVNSIBJQRINEF-UHFFFAOYSA-N 0 0 213.664 3.217 40 0 BGABRN O=C(Nc1ccc(F)cc1)[C@@H]1C[C@H]2CC[C@@H]1C2 ZINC000000064815 182356462 /nfs/dbraw/zinc/35/64/62/182356462.db2.gz IDFUIUBXUVJXME-OPQQBVKSSA-N 0 0 233.286 3.200 40 0 BGABRN CCN(CC)C(=O)Cc1cccc2ccccc21 ZINC000000072486 365990801 /nfs/dbraw/zinc/99/08/01/365990801.db2.gz CLUOPMBQHFRKFB-UHFFFAOYSA-N 0 0 241.334 3.251 40 0 BGABRN CC(=O)n1cc(-c2ccncc2)c2ccccc21 ZINC000000080524 166494600 /nfs/dbraw/zinc/49/46/00/166494600.db2.gz ASIRBRKGCGBLEP-UHFFFAOYSA-N 0 0 236.274 3.363 40 0 aggregator BGABRN CC(=O)c1sc(-c2ccc(F)cc2)cc1N ZINC000000082389 166491704 /nfs/dbraw/zinc/49/17/04/166491704.db2.gz SQEIPHPPOCNRNK-UHFFFAOYSA-N 0 0 235.283 3.339 40 0 BGABRN CCOc1cc2c(C)cc(=O)oc2cc1Cl ZINC000000089912 386334144 /nfs/dbraw/zinc/33/41/44/386334144.db2.gz HUJJBZHLUSCDLB-UHFFFAOYSA-N 0 0 238.670 3.154 40 0 BGABRN Cc1ccc(-c2nnc3cccc(Cl)n32)cc1 ZINC000000092554 178341797 /nfs/dbraw/zinc/34/17/97/178341797.db2.gz WTMMDGBTCGBPEI-UHFFFAOYSA-N 0 0 243.697 3.358 40 0 BGABRN c1csc(NCc2c[nH]c3ccccc23)n1 ZINC000000097046 384451102 /nfs/dbraw/zinc/45/11/02/384451102.db2.gz ZKZJXZJXGWJBIU-UHFFFAOYSA-N 0 0 229.308 3.237 40 0 BGABRN COc1ccc(C=O)cc1OCC1CCCCC1 ZINC000000097109 175086395 /nfs/dbraw/zinc/08/63/95/175086395.db2.gz LTIFWIPJANQCMA-UHFFFAOYSA-N 0 0 248.322 3.467 40 0 BGABRN O=C(Oc1cccnc1)c1cc2ccccc2o1 ZINC000000097783 182610539 /nfs/dbraw/zinc/61/05/39/182610539.db2.gz NGLBEGLMUOHXHL-UHFFFAOYSA-N 0 0 239.230 3.047 40 0 BGABRN Cc1ccc(NC(=O)c2cc(C)ccc2N)cc1 ZINC000000100029 342674347 /nfs/dbraw/zinc/67/43/47/342674347.db2.gz CJVPYWICCNWIAY-UHFFFAOYSA-N 0 0 240.306 3.138 40 0 BGABRN C/C(=C/c1cc(Br)cs1)[N+](=O)[O-] ZINC000000101006 188272569 /nfs/dbraw/zinc/27/25/69/188272569.db2.gz DEFWRSIMNNRSKK-DJWKRKHSSA-N 0 0 248.101 3.148 40 0 BGABRN O=C1SCCc2c3cccc4c3n(c21)CCC4 ZINC000000108398 187361456 /nfs/dbraw/zinc/36/14/56/187361456.db2.gz CJWDGPPVTVEWPK-UHFFFAOYSA-N 0 0 243.331 3.017 40 0 BGABRN Nc1cccn2cc(-c3ccc(Cl)cc3)nc12 ZINC000000128616 345168354 /nfs/dbraw/zinc/16/83/54/345168354.db2.gz NTRRUXRJXKREQR-UHFFFAOYSA-N 0 0 243.697 3.237 40 0 BGABRN CC(=O)c1cc(C(=O)c2ccccc2)cs1 ZINC000000138032 386333458 /nfs/dbraw/zinc/33/34/58/386333458.db2.gz QVCRXOJHGYLCPC-UHFFFAOYSA-N 0 0 230.288 3.182 40 0 BGABRN Cc1ccccc1-n1sc2ccccc2c1=O ZINC000000141315 179243483 /nfs/dbraw/zinc/24/34/83/179243483.db2.gz KKEJCKRIXMXTOB-UHFFFAOYSA-N 0 0 241.315 3.361 40 0 BGABRN CC(=O)N1C=CC(c2c[nH]c3ccccc32)C=C1 ZINC000000143656 188098984 /nfs/dbraw/zinc/09/89/84/188098984.db2.gz UQUYUXAIENZBMB-UHFFFAOYSA-N 0 0 238.290 3.141 40 0 BGABRN CC(C)N(C(=O)/C=C/c1ccccc1)C(C)C ZINC000000146122 188098827 /nfs/dbraw/zinc/09/88/27/188098827.db2.gz AJHASESAHHHPGR-ZHACJKMWSA-N 0 0 231.339 3.345 40 0 BGABRN CCCc1ccc(OC(=O)c2ccco2)cc1 ZINC000000149032 386333687 /nfs/dbraw/zinc/33/36/87/386333687.db2.gz PNVZJIYUNPCUMN-UHFFFAOYSA-N 0 0 230.263 3.451 40 0 BGABRN CC(C)(C)NC(=S)Nc1c(F)cccc1F ZINC000000150693 166630847 /nfs/dbraw/zinc/63/08/47/166630847.db2.gz KMRLCANOSFCZGY-UHFFFAOYSA-N 0 0 244.310 3.050 40 0 BGABRN Cc1cccc2nc(-c3ccccc3)cn21 ZINC000000151687 179227839 /nfs/dbraw/zinc/22/78/39/179227839.db2.gz URWJFJORXWGEMU-UHFFFAOYSA-N 0 0 208.264 3.310 40 0 BGABRN Cc1ccc2nc(-c3ccsc3)cn2c1 ZINC000000154222 385294983 /nfs/dbraw/zinc/29/49/83/385294983.db2.gz ZRIOYPHAUQZJMW-UHFFFAOYSA-N 0 0 214.293 3.371 40 0 BGABRN COC(=O)CC1c2ccccc2-c2ccccc21 ZINC000000154875 342677828 /nfs/dbraw/zinc/67/78/28/342677828.db2.gz LZTQKAIVLZAUGH-UHFFFAOYSA-N 0 0 238.286 3.362 40 0 BGABRN COc1ccc(C(=O)C2CCCCC2)c(OC)c1 ZINC000000155452 175052716 /nfs/dbraw/zinc/05/27/16/175052716.db2.gz IAHCYJJYQJKMQD-UHFFFAOYSA-N 0 0 248.322 3.467 40 0 BGABRN Nc1ccc(/C=C/c2ccc(O)cc2)cc1 ZINC000000156552 342678179 /nfs/dbraw/zinc/67/81/79/342678179.db2.gz HGDVTCNLNRCTHW-OWOJBTEDSA-N 0 0 211.264 3.145 40 0 BGABRN [O-]c1c(Cl)cc(Cl)c([O-])c1Cl ZINC000000157940 188099196 /nfs/dbraw/zinc/09/91/96/188099196.db2.gz NHOATJNESSAPCQ-UHFFFAOYSA-N 0 0 213.447 3.058 40 0 BGABRN Cc1cc(Cl)nnc1-c1ccccc1 ZINC000000158029 178073593 /nfs/dbraw/zinc/07/35/93/178073593.db2.gz SLWRMNONFLILEO-UHFFFAOYSA-N 0 0 204.660 3.105 40 0 BGABRN CCC[C@H](OC(C)=O)C(Cl)(Cl)Cl ZINC000000160690 342678339 /nfs/dbraw/zinc/67/83/39/342678339.db2.gz GDKFQJCNNANHST-LURJTMIESA-N 0 0 233.522 3.088 40 0 BGABRN CCC[C@@H](OC(C)=O)C(Cl)(Cl)Cl ZINC000000160691 383835928 /nfs/dbraw/zinc/83/59/28/383835928.db2.gz GDKFQJCNNANHST-ZCFIWIBFSA-N 0 0 233.522 3.088 40 0 BGABRN COc1cccc(CC(=O)c2cccc(F)c2)c1 ZINC000000161860 175250487 /nfs/dbraw/zinc/25/04/87/175250487.db2.gz BZBRQDBTOZJJSK-UHFFFAOYSA-N 0 0 244.265 3.260 40 0 BGABRN CSc1c(N)cccc1C(F)(F)F ZINC000000165396 342678735 /nfs/dbraw/zinc/67/87/35/342678735.db2.gz QPVGAKXHBBRRCB-UHFFFAOYSA-N 0 0 207.220 3.010 40 0 BGABRN CSc1ccccc1OC(F)(F)F ZINC000000165460 342678636 /nfs/dbraw/zinc/67/86/36/342678636.db2.gz BCFJOHXNQBSTPQ-UHFFFAOYSA-N 0 0 208.204 3.307 40 0 BGABRN CCC(=O)Nc1ccc(-c2csc(C)n2)cc1 ZINC000000169458 168242254 /nfs/dbraw/zinc/24/22/54/168242254.db2.gz AAGVFFLRJGJZDK-UHFFFAOYSA-N 0 0 246.335 3.467 40 0 BGABRN Cc1cc(N2CCCC2)nc(-c2ccccc2)n1 ZINC000000180501 178112924 /nfs/dbraw/zinc/11/29/24/178112924.db2.gz QNSBAZNHXQLIRI-UHFFFAOYSA-N 0 0 239.322 3.052 40 0 BGABRN COc1ccc(-n2cnc3ccccc32)cc1 ZINC000000184073 175045150 /nfs/dbraw/zinc/04/51/50/175045150.db2.gz KLXBTJMLKGVJTR-UHFFFAOYSA-N 0 0 224.263 3.034 40 0 BGABRN Fc1ccccc1NCn1cnc2ccccc21 ZINC000000192806 181014605 /nfs/dbraw/zinc/01/46/05/181014605.db2.gz ZJVZNQWCSXFSDH-UHFFFAOYSA-N 0 0 241.269 3.245 40 0 BGABRN Cc1cc2nc(C)cc(-c3ccccc3)n2n1 ZINC000000208598 368055844 /nfs/dbraw/zinc/05/58/44/368055844.db2.gz CGZFCZFZKLOXLY-UHFFFAOYSA-N 0 0 223.279 3.013 40 0 BGABRN Nc1cnc2cccc3c2c1-c1ccccc1C3=O ZINC000000238540 191108366 /nfs/dbraw/zinc/10/83/66/191108366.db2.gz DYEZSKYUVRBDLZ-UHFFFAOYSA-N 0 0 246.269 3.028 40 0 BGABRN CC1=CC[C@@H]2CO[C@@H](c3ccccc3O)[C@H]1C2 ZINC000000238681 168119535 /nfs/dbraw/zinc/11/95/35/168119535.db2.gz QDUXDTPWUQTGJM-WHOFXGATSA-N 0 0 230.307 3.436 40 0 BGABRN CCn1c(C)nc2cc(Br)ccc21 ZINC000000243458 172137800 /nfs/dbraw/zinc/13/78/00/172137800.db2.gz MEHCOITYQHITIZ-UHFFFAOYSA-N 0 0 239.116 3.127 40 0 BGABRN Cc1ccc(NC(=O)Nc2cccc(C)n2)cc1 ZINC000000243632 368057517 /nfs/dbraw/zinc/05/75/17/368057517.db2.gz JVHUHDPYZDJOSP-UHFFFAOYSA-N 0 0 241.294 3.342 40 0 BGABRN C[C@H](NC(=O)c1ccccc1)c1cccs1 ZINC000000247710 384390801 /nfs/dbraw/zinc/39/08/01/384390801.db2.gz RAIMHFJVWCMCBU-JTQLQIEISA-N 0 0 231.320 3.239 40 0 BGABRN C[C@@H](NC(=O)c1ccccc1)c1cccs1 ZINC000000247714 384391150 /nfs/dbraw/zinc/39/11/50/384391150.db2.gz RAIMHFJVWCMCBU-SNVBAGLBSA-N 0 0 231.320 3.239 40 0 BGABRN CCSC(=S)c1cc2c([nH]1)CCCC2 ZINC000000249738 345824487 /nfs/dbraw/zinc/82/44/87/345824487.db2.gz SFADIBBMSZQORP-UHFFFAOYSA-N 0 0 225.382 3.322 40 0 BGABRN Cc1cnc(NC(=O)Nc2ccc(C)cc2)s1 ZINC000000253549 342681414 /nfs/dbraw/zinc/68/14/14/342681414.db2.gz KTKIOMGPKMZIHU-UHFFFAOYSA-N 0 0 247.323 3.404 40 0 BGABRN Cc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1 ZINC000000255989 388611751 /nfs/dbraw/zinc/61/17/51/388611751.db2.gz GENAZTIIDZVFNK-UHFFFAOYSA-N 0 0 246.697 3.296 40 0 BGABRN O=C(Oc1ccc(F)cc1)c1ccccc1F ZINC000000262063 342681679 /nfs/dbraw/zinc/68/16/79/342681679.db2.gz YAEZTVSRAMOTPJ-UHFFFAOYSA-N 0 0 234.201 3.184 40 0 BGABRN CCc1nc(C)cn1C(=O)c1ccc(Cl)cc1 ZINC000000264659 342681704 /nfs/dbraw/zinc/68/17/04/342681704.db2.gz KLUJVLTXFROVEQ-UHFFFAOYSA-N 0 0 248.713 3.096 40 0 BGABRN CC1=C2C(=O)O[C@@H](c3ccoc3)[C@@]2(C)CCC1 ZINC000000265487 168089136 /nfs/dbraw/zinc/08/91/36/168089136.db2.gz XYYAFLHHHZVPRN-JSGCOSHPSA-N 0 0 232.279 3.384 40 0 biogenic,in-vitro BGABRN CC1=C2C(=O)O[C@H](c3ccoc3)[C@@]2(C)CCC1 ZINC000000265491 168089149 /nfs/dbraw/zinc/08/91/49/168089149.db2.gz XYYAFLHHHZVPRN-OCCSQVGLSA-N 0 0 232.279 3.384 40 0 BGABRN CC1=C2C(=O)O[C@H](c3ccoc3)[C@]2(C)CCC1 ZINC000000265495 168090192 /nfs/dbraw/zinc/09/01/92/168090192.db2.gz XYYAFLHHHZVPRN-TZMCWYRMSA-N 0 0 232.279 3.384 40 0 BGABRN COC(=O)Oc1ccc2oc(=S)sc2c1 ZINC000000268544 342681947 /nfs/dbraw/zinc/68/19/47/342681947.db2.gz LMRPFNWQIQHEHS-UHFFFAOYSA-N 0 0 242.277 3.369 40 0 BGABRN CCSc1nc(Cl)c2ccccc2n1 ZINC000000274072 345421625 /nfs/dbraw/zinc/42/16/25/345421625.db2.gz YXMGMRFURWMKDY-UHFFFAOYSA-N 0 0 224.716 3.395 40 0 BGABRN Cc1cc(C)nc(SC(=O)c2ccccc2)n1 ZINC000000277788 342682209 /nfs/dbraw/zinc/68/22/09/342682209.db2.gz LYFLMTPDQRQKAG-UHFFFAOYSA-N 0 0 244.319 3.026 40 0 BGABRN C[C@@H]1C[C@@H](C)CN(C(=S)Nc2ccccc2)C1 ZINC000000282124 176361175 /nfs/dbraw/zinc/36/11/75/176361175.db2.gz NDFWDYVISIRKAR-VXGBXAGGSA-N 0 0 248.395 3.361 40 0 BGABRN 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/nfs/dbraw/zinc/21/74/16/136217416.db2.gz ABHNHKAYHZJSNU-UHFFFAOYSA-N 0 0 236.384 3.252 40 0 BGABRN CCCCNC(=S)Nc1ccc(CC)cc1 ZINC000013789269 168865828 /nfs/dbraw/zinc/86/58/28/168865828.db2.gz QJFLUDAXAKKYIR-UHFFFAOYSA-N 0 0 236.384 3.336 40 0 BGABRN CCc1ccc(NC(=S)NCC(C)C)cc1 ZINC000013789272 384372191 /nfs/dbraw/zinc/37/21/91/384372191.db2.gz FLNKOURORYBDRV-UHFFFAOYSA-N 0 0 236.384 3.191 40 0 BGABRN CCCCCNC(=S)Nc1cccc(C)c1 ZINC000013818868 342872393 /nfs/dbraw/zinc/87/23/93/342872393.db2.gz YXEUXVQPCBUVEH-UHFFFAOYSA-N 0 0 236.384 3.472 40 0 BGABRN CCCCCNC(=S)Nc1ccc(F)cc1 ZINC000013818876 342872370 /nfs/dbraw/zinc/87/23/70/342872370.db2.gz NEVHMMFIAKLJGL-UHFFFAOYSA-N 0 0 240.347 3.302 40 0 BGABRN CCCCCNC(=S)Nc1cccc(F)c1 ZINC000013818878 342872392 /nfs/dbraw/zinc/87/23/92/342872392.db2.gz YFYYLQXHUIAGNF-UHFFFAOYSA-N 0 0 240.347 3.302 40 0 BGABRN CCCCCNC(=S)Nc1ccccc1F ZINC000013818880 342872545 /nfs/dbraw/zinc/87/25/45/342872545.db2.gz HQNVIZPJOJBKFP-UHFFFAOYSA-N 0 0 240.347 3.302 40 0 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CCC(CC)NC(=S)Nc1ccccc1 ZINC000013823670 168386961 /nfs/dbraw/zinc/38/69/61/168386961.db2.gz ZDOFRBZGKQCBOT-UHFFFAOYSA-N 0 0 222.357 3.162 40 0 BGABRN CCC(CC)NC(=S)Nc1ccc(C)cc1 ZINC000013823671 168387665 /nfs/dbraw/zinc/38/76/65/168387665.db2.gz RCAUZVLQGWKUGU-UHFFFAOYSA-N 0 0 236.384 3.470 40 0 BGABRN CCC(CC)NC(=S)Nc1cccc(C)c1 ZINC000013823673 168387475 /nfs/dbraw/zinc/38/74/75/168387475.db2.gz AFPBCUYDDLIUMH-UHFFFAOYSA-N 0 0 236.384 3.470 40 0 BGABRN CCC(CC)NC(=S)Nc1ccc(F)cc1 ZINC000013823681 168387667 /nfs/dbraw/zinc/38/76/67/168387667.db2.gz WAHHKRDQEMFRHH-UHFFFAOYSA-N 0 0 240.347 3.301 40 0 BGABRN CCC(CC)NC(=S)Nc1cccc(F)c1 ZINC000013823683 168387635 /nfs/dbraw/zinc/38/76/35/168387635.db2.gz DXVFMCHTEHBZDM-UHFFFAOYSA-N 0 0 240.347 3.301 40 0 BGABRN CCC(CC)NC(=S)Nc1ccccc1F ZINC000013823685 168387343 /nfs/dbraw/zinc/38/73/43/168387343.db2.gz JEVQXYSPZQYWIK-UHFFFAOYSA-N 0 0 240.347 3.301 40 0 BGABRN CCN(CC)C(=S)Nc1ccc(C)cc1 ZINC000013823816 342872411 /nfs/dbraw/zinc/87/24/11/342872411.db2.gz NWHDONMCSADWHU-UHFFFAOYSA-N 0 0 222.357 3.034 40 0 BGABRN Cc1ccc(NC(=S)N2CCC(C)CC2)cc1 ZINC000013826126 178755549 /nfs/dbraw/zinc/75/55/49/178755549.db2.gz YKSRNSOZTVDDFB-UHFFFAOYSA-N 0 0 248.395 3.424 40 0 BGABRN Cc1ccc(NC(=S)N2CCC[C@@H](C)C2)cc1 ZINC000013826221 342872753 /nfs/dbraw/zinc/87/27/53/342872753.db2.gz WSHGPZXYKNZAFR-GFCCVEGCSA-N 0 0 248.395 3.424 40 0 BGABRN Cc1ccc(NC(=S)N2CCC[C@H](C)C2)cc1 ZINC000013826223 342872906 /nfs/dbraw/zinc/87/29/06/342872906.db2.gz WSHGPZXYKNZAFR-LBPRGKRZSA-N 0 0 248.395 3.424 40 0 BGABRN Cc1ccnc(SCc2ccccc2F)n1 ZINC000013881129 384378379 /nfs/dbraw/zinc/37/83/79/384378379.db2.gz CZTHWXRZYACNAG-UHFFFAOYSA-N 0 0 234.299 3.216 40 0 BGABRN Cc1cccc(-c2noc(-c3cccnc3)n2)c1 ZINC000013921191 178998942 /nfs/dbraw/zinc/99/89/42/178998942.db2.gz GXMAFWDSFQVYEV-UHFFFAOYSA-N 0 0 237.262 3.107 40 0 BGABRN COc1ccc(C(=O)N2[C@H](C)CCC[C@@H]2C)cc1 ZINC000013954329 175057908 /nfs/dbraw/zinc/05/79/08/175057908.db2.gz PIXPCBPEJUSHQE-TXEJJXNPSA-N 0 0 247.338 3.098 40 0 BGABRN c1csc(-c2cc3cccnc3[nH]2)c1 ZINC000013990372 342874967 /nfs/dbraw/zinc/87/49/67/342874967.db2.gz PGUOISVXUVNWFV-UHFFFAOYSA-N 0 0 200.266 3.291 40 0 BGABRN c1csc([C@H]2Nc3ccccc3CO2)c1 ZINC000014000531 346978686 /nfs/dbraw/zinc/97/86/86/346978686.db2.gz LNCZINRUPOOCMU-LBPRGKRZSA-N 0 0 217.293 3.389 40 0 BGABRN c1csc([C@@H]2Nc3ccccc3CO2)c1 ZINC000014000534 346978086 /nfs/dbraw/zinc/97/80/86/346978086.db2.gz LNCZINRUPOOCMU-GFCCVEGCSA-N 0 0 217.293 3.389 40 0 BGABRN c1cc([C@H]2Nc3ccccc3CO2)cs1 ZINC000014000548 183449260 /nfs/dbraw/zinc/44/92/60/183449260.db2.gz MGKQZWBETCVURI-LBPRGKRZSA-N 0 0 217.293 3.389 40 0 BGABRN c1cc([C@@H]2Nc3ccccc3CO2)cs1 ZINC000014000551 385455796 /nfs/dbraw/zinc/45/57/96/385455796.db2.gz MGKQZWBETCVURI-GFCCVEGCSA-N 0 0 217.293 3.389 40 0 BGABRN COc1cccc(CSC2=NCCS2)c1 ZINC000014066871 175270247 /nfs/dbraw/zinc/27/02/47/175270247.db2.gz BCPXMLAPFPTHJX-UHFFFAOYSA-N 0 0 239.365 3.031 40 0 BGABRN Cc1ccc(C)n1CC(=O)Nc1ccc(C)cc1 ZINC000014153037 136274873 /nfs/dbraw/zinc/27/48/73/136274873.db2.gz RVEWFISLBDQFIW-UHFFFAOYSA-N 0 0 242.322 3.052 40 0 BGABRN Cc1ccc(C)n1CC(=O)Nc1ccccc1C ZINC000014153039 136274949 /nfs/dbraw/zinc/27/49/49/136274949.db2.gz YOOMEXVVBXUSBI-UHFFFAOYSA-N 0 0 242.322 3.052 40 0 BGABRN CC(C)(C)C(=O)Nc1ccccc1OC(F)F ZINC000014258350 342878593 /nfs/dbraw/zinc/87/85/93/342878593.db2.gz BFWIGCUJQRFGOO-UHFFFAOYSA-N 0 0 243.253 3.273 40 0 BGABRN COc1ccc(C(=O)N2CCCCCC2)cc1C ZINC000014292022 536715585 /nfs/dbraw/zinc/71/55/85/536715585.db2.gz YPOYTWCOITZBAX-UHFFFAOYSA-N 0 0 247.338 3.020 40 0 BGABRN CCN(CC)C(=O)CCCOc1ccc(C)cc1 ZINC000014398028 535419702 /nfs/dbraw/zinc/41/97/02/535419702.db2.gz WEFDMOSTPUTNSK-UHFFFAOYSA-N 0 0 249.354 3.022 40 0 BGABRN CCCCCNC(=O)CCCOc1ccccc1 ZINC000014399666 535048866 /nfs/dbraw/zinc/04/88/66/535048866.db2.gz DQSRFVYGJKTMKJ-UHFFFAOYSA-N 0 0 249.354 3.152 40 0 BGABRN CCC[C@@H](C)NC(=O)[C@@H](C)Oc1cccc(C)c1 ZINC000014400231 535330361 /nfs/dbraw/zinc/33/03/61/535330361.db2.gz SCEFMUTZQNVITH-CHWSQXEVSA-N 0 0 249.354 3.067 40 0 BGABRN CCC[C@H](C)NC(=O)[C@@H](C)Oc1cccc(C)c1 ZINC000014400233 347024826 /nfs/dbraw/zinc/02/48/26/347024826.db2.gz SCEFMUTZQNVITH-QWHCGFSZSA-N 0 0 249.354 3.067 40 0 BGABRN CCC[C@@H](C)NC(=O)[C@H](C)Oc1cccc(C)c1 ZINC000014400235 136731969 /nfs/dbraw/zinc/73/19/69/136731969.db2.gz SCEFMUTZQNVITH-OLZOCXBDSA-N 0 0 249.354 3.067 40 0 BGABRN CCC[C@H](C)NC(=O)[C@H](C)Oc1cccc(C)c1 ZINC000014400236 136731945 /nfs/dbraw/zinc/73/19/45/136731945.db2.gz SCEFMUTZQNVITH-STQMWFEESA-N 0 0 249.354 3.067 40 0 BGABRN CCC[C@@H](C)NC(=O)CCCOc1ccccc1 ZINC000014400803 347024326 /nfs/dbraw/zinc/02/43/26/347024326.db2.gz SVBQKGPQGBCCSY-CYBMUJFWSA-N 0 0 249.354 3.150 40 0 BGABRN CCC[C@H](C)NC(=O)CCCOc1ccccc1 ZINC000014400804 347024197 /nfs/dbraw/zinc/02/41/97/347024197.db2.gz SVBQKGPQGBCCSY-ZDUSSCGKSA-N 0 0 249.354 3.150 40 0 BGABRN CCOC(C[C@@H](C)CCCC(C)(C)O)OCC ZINC000014448169 574413393 /nfs/dbraw/zinc/41/33/93/574413393.db2.gz XOJDKWNFMFCXNE-LBPRGKRZSA-N 0 0 246.391 3.353 40 0 endogenous,in-man BGABRN COCCc1ccc(OCc2ccccc2)cc1 ZINC000014503856 384394523 /nfs/dbraw/zinc/39/45/23/384394523.db2.gz BULFJKBYCJBBHN-UHFFFAOYSA-N 0 0 242.318 3.455 40 0 BGABRN CCc1ncc(OC)c2c3ccccc3[nH]c21 ZINC000014589897 172023796 /nfs/dbraw/zinc/02/37/96/172023796.db2.gz LWWRUTVIAQDHRE-UHFFFAOYSA-N 0 0 226.279 3.287 40 0 BGABRN CC[C@@H](NC(=O)c1ccco1)c1ccc(C)cc1 ZINC000014602588 170886019 /nfs/dbraw/zinc/88/60/19/170886019.db2.gz UUQUVLSHGJHMJL-CYBMUJFWSA-N 0 0 243.306 3.469 40 0 BGABRN CC[C@H](NC(=O)c1ccco1)c1ccc(C)cc1 ZINC000014602589 342882273 /nfs/dbraw/zinc/88/22/73/342882273.db2.gz UUQUVLSHGJHMJL-ZDUSSCGKSA-N 0 0 243.306 3.469 40 0 BGABRN CC(=O)c1cnc(Nc2cccc(C)c2)nc1C ZINC000014607456 188525046 /nfs/dbraw/zinc/52/50/46/188525046.db2.gz CVAMSQJPMSEMJY-UHFFFAOYSA-N 0 0 241.294 3.040 40 0 BGABRN CCCCc1ccc(-n2cc(C=O)cn2)cc1 ZINC000014608613 169018954 /nfs/dbraw/zinc/01/89/54/169018954.db2.gz YWQVXGIBKUUUGG-UHFFFAOYSA-N 0 0 228.295 3.027 40 0 BGABRN Clc1ncoc1-c1c[nH]c2ccccc12 ZINC000014618924 344853327 /nfs/dbraw/zinc/85/33/27/344853327.db2.gz BKYJGKRXUHPPLR-UHFFFAOYSA-N 0 0 218.643 3.476 40 0 biogenic,in-vitro BGABRN COc1ccc(N(C)c2ccccc2)cc1 ZINC000014628517 175136048 /nfs/dbraw/zinc/13/60/48/175136048.db2.gz JYNABQRMIKWGTK-UHFFFAOYSA-N 0 0 213.280 3.463 40 0 BGABRN CCCCCc1cc(OC)cc(OC)c1 ZINC000014649509 168748268 /nfs/dbraw/zinc/74/82/68/168748268.db2.gz LSPSEUBXQFHRGA-UHFFFAOYSA-N 0 0 208.301 3.437 40 0 in-vitro BGABRN CCOC(/C=C\c1ccccc1)OCC ZINC000014652204 170179958 /nfs/dbraw/zinc/17/99/58/170179958.db2.gz VYKDEWVAUWARRX-KHPPLWFESA-N 0 0 206.285 3.099 40 0 BGABRN CCCCOC(=O)/C=C\c1ccccc1 ZINC000014652213 168883409 /nfs/dbraw/zinc/88/34/09/168883409.db2.gz OHHIVLJVBNCSHV-KTKRTIGZSA-N 0 0 204.269 3.043 40 0 endogenous,in-man BGABRN CCCC(=O)OC/C=C\c1ccccc1 ZINC000014652286 355869128 /nfs/dbraw/zinc/86/91/28/355869128.db2.gz YZYPQKZWNXANRB-POHAHGRESA-N 0 0 204.269 3.043 40 0 endogenous,in-man BGABRN CC(C)CC(=O)OC/C=C\c1ccccc1 ZINC000014652292 355869170 /nfs/dbraw/zinc/86/91/70/355869170.db2.gz FOCMOGKCPPTERB-TWGQIWQCSA-N 0 0 218.296 3.289 40 0 endogenous,in-man BGABRN CC(C)=CCC[C@H](C)[C@H]1C[C@@H](O)C(C)=C[C@@H]1O ZINC000014859832 342794033 /nfs/dbraw/zinc/79/40/33/342794033.db2.gz FPSDOHYYKFXKFR-MYPMTAMASA-N 0 0 238.371 3.057 40 0 endogenous,in-man BGABRN CC(=O)c1cccc(C(=O)c2ccccc2)c1 ZINC000014981993 384412237 /nfs/dbraw/zinc/41/22/37/384412237.db2.gz PPNGALBGZJBTRY-UHFFFAOYSA-N 0 0 224.259 3.120 40 0 in-vitro BGABRN Cc1c(Br)cnc2ccccc12 ZINC000014982283 342890168 /nfs/dbraw/zinc/89/01/68/342890168.db2.gz ACHKGDKYEZFMQD-UHFFFAOYSA-N 0 0 222.085 3.306 40 0 BGABRN CCOC(=O)C1[C@@H]2c3cccc4cccc(c34)[C@H]12 ZINC000014982671 170193228 /nfs/dbraw/zinc/19/32/28/170193228.db2.gz AOFUTELRBYGKTM-YIONKMFJSA-N 0 0 238.286 3.214 40 0 BGABRN Cc1cc(-c2cc(C)nc(C)c2)cc(C)n1 ZINC000014983628 355871562 /nfs/dbraw/zinc/87/15/62/355871562.db2.gz RMVCNHRSEKFDJR-UHFFFAOYSA-N 0 0 212.296 3.377 40 0 BGABRN Cc1cc2c(ccn2C(=O)C(F)(F)F)c(C)c1 ZINC000014984865 384411340 /nfs/dbraw/zinc/41/13/40/384411340.db2.gz GFBSFAXMGMRPBU-UHFFFAOYSA-N 0 0 241.212 3.461 40 0 BGABRN CC(C)(C)OC(=O)n1ccc2cccc(O)c21 ZINC000014984967 347052494 /nfs/dbraw/zinc/05/24/94/347052494.db2.gz AXJXBZZOZPYABA-UHFFFAOYSA-N 0 0 233.267 3.130 40 0 BGABRN CC(C)(C)OC(=O)n1ccc2c1cccc2O ZINC000014984970 384412786 /nfs/dbraw/zinc/41/27/86/384412786.db2.gz VQMNWIMYFHHFMC-UHFFFAOYSA-N 0 0 233.267 3.130 40 0 BGABRN Fc1cc2nc(Cl)sc2c(F)c1 ZINC000014985039 342890136 /nfs/dbraw/zinc/89/01/36/342890136.db2.gz MSDJYMDOERLSEH-UHFFFAOYSA-N 0 0 205.616 3.228 40 0 BGABRN O=c1[nH]c2c(ccc(Cl)c2Cl)s1 ZINC000014985055 384251846 /nfs/dbraw/zinc/25/18/46/384251846.db2.gz OPPHWVDWVMDPGY-UHFFFAOYSA-N 0 0 220.080 3.309 40 0 BGABRN O=c1[nH]c2c(cccc2C(F)(F)F)s1 ZINC000014985070 342890169 /nfs/dbraw/zinc/89/01/69/342890169.db2.gz HNXMKCIGIPOYCO-UHFFFAOYSA-N 0 0 219.187 3.021 40 0 BGABRN CC(C)(C)c1ccc2[nH]c(=O)sc2c1 ZINC000014985087 342815803 /nfs/dbraw/zinc/81/58/03/342815803.db2.gz FYDKYMICZYHDMQ-UHFFFAOYSA-N 0 0 207.298 3.299 40 0 BGABRN Fc1ccc2sc(Cl)nc2c1F ZINC000014985108 342890134 /nfs/dbraw/zinc/89/01/34/342890134.db2.gz VPFICXLOHHXTHJ-UHFFFAOYSA-N 0 0 205.616 3.228 40 0 BGABRN Clc1ncccc1COCc1ccccc1 ZINC000014985776 342814595 /nfs/dbraw/zinc/81/45/95/342814595.db2.gz QIHAZZIJNQBPRM-UHFFFAOYSA-N 0 0 233.698 3.452 40 0 BGABRN COc1ccc(C(=O)C2CCCC2)cc1F ZINC000015014320 175052733 /nfs/dbraw/zinc/05/27/33/175052733.db2.gz XWCSNGSAICUHIH-UHFFFAOYSA-N 0 0 222.259 3.207 40 0 BGABRN Clc1cc2c(nn1)-c1ccccc1CCC2 ZINC000015021738 642886904 /nfs/dbraw/zinc/88/69/04/642886904.db2.gz PJMKITDIWYPIHU-UHFFFAOYSA-N 0 0 230.698 3.286 40 0 BGABRN C[C@@]1(c2cccc(Br)c2)CCO1 ZINC000015041882 176546945 /nfs/dbraw/zinc/54/69/45/176546945.db2.gz GWKYRHWYLAAEFD-JTQLQIEISA-N 0 0 227.101 3.085 40 0 BGABRN C[C@]1(c2cccc(Br)c2)CCO1 ZINC000015041884 386754108 /nfs/dbraw/zinc/75/41/08/386754108.db2.gz GWKYRHWYLAAEFD-SNVBAGLBSA-N 0 0 227.101 3.085 40 0 BGABRN FC(F)(F)SCSc1cccnc1 ZINC000015042148 180887397 /nfs/dbraw/zinc/88/73/97/180887397.db2.gz HVVHSFLJHYYIBM-UHFFFAOYSA-N 0 0 225.260 3.384 40 0 BGABRN Brc1ccc2c(c1)CCCCO2 ZINC000015043125 166099087 /nfs/dbraw/zinc/09/90/87/166099087.db2.gz LIKLOHRHBYKOHW-UHFFFAOYSA-N 0 0 227.101 3.164 40 0 BGABRN O=C1c2cccc3[nH]cc(c32)-c2ccccc21 ZINC000015082994 384419515 /nfs/dbraw/zinc/41/95/15/384419515.db2.gz XCCCPNGWDHXYJA-UHFFFAOYSA-N 0 0 219.243 3.379 40 0 BGABRN CC(C)c1n[nH]c(=S)n1[C@@H]1C[C@H]2CC[C@@H]1C2 ZINC000015109566 350943525 /nfs/dbraw/zinc/94/35/25/350943525.db2.gz IWIXKGHVOUQGDG-IVZWLZJFSA-N 0 0 237.372 3.425 40 0 BGABRN CC(C)c1n[nH]c(=S)n1[C@H]1C[C@H]2CC[C@@H]1C2 ZINC000015109569 350943657 /nfs/dbraw/zinc/94/36/57/350943657.db2.gz IWIXKGHVOUQGDG-AEJSXWLSSA-N 0 0 237.372 3.425 40 0 BGABRN CC(C)c1n[nH]c(=S)n1[C@@H]1C[C@@H]2C=C[C@H]1C2 ZINC000015109576 167654802 /nfs/dbraw/zinc/65/48/02/167654802.db2.gz ZZHGUJIHNDIKSD-KXUCPTDWSA-N 0 0 235.356 3.201 40 0 BGABRN CC(C)c1n[nH]c(=S)n1[C@H]1C[C@@H]2C=C[C@H]1C2 ZINC000015109579 350943497 /nfs/dbraw/zinc/94/34/97/350943497.db2.gz ZZHGUJIHNDIKSD-UTLUCORTSA-N 0 0 235.356 3.201 40 0 BGABRN COC(=O)/C=C/c1ccc2c(c1)C=CC(C)(C)O2 ZINC000015119500 385698052 /nfs/dbraw/zinc/69/80/52/385698052.db2.gz AOZKTJDXDYSFAE-FNORWQNLSA-N 0 0 244.290 3.057 40 0 biogenic,in-vitro BGABRN C/C=C/C=C1\N=C(c2ccc(Cl)cc2)OC1=O ZINC000015305155 342894308 /nfs/dbraw/zinc/89/43/08/342894308.db2.gz WCUIHHGCSQXRLS-ICKRUQPGSA-N 0 0 247.681 3.103 40 0 BGABRN Cc1cccc(COc2ccc(CO)cc2)c1 ZINC000015416439 384430917 /nfs/dbraw/zinc/43/09/17/384430917.db2.gz ZALYYYNTXONRPX-UHFFFAOYSA-N 0 0 228.291 3.066 40 0 BGABRN C[C@H](N)c1nc(-c2ccc(C(C)(C)C)cc2)no1 ZINC000015417154 342896186 /nfs/dbraw/zinc/89/61/86/342896186.db2.gz FJGNKRPZTSTSKL-VIFPVBQESA-N 0 0 245.326 3.054 40 0 BGABRN c1cc2c(cccc2C[NH2+]Cc2ccccc2)[nH]1 ZINC000015423501 384432004 /nfs/dbraw/zinc/43/20/04/384432004.db2.gz UGWIJFDXBGTNDM-UHFFFAOYSA-N 0 0 236.318 3.458 40 0 BGABRN C[C@@H](O)c1ccc(Cl)c(C(F)(F)F)c1 ZINC000015440716 342896354 /nfs/dbraw/zinc/89/63/54/342896354.db2.gz RMFUMJOARZCIFY-RXMQYKEDSA-N 0 0 224.609 3.412 40 0 BGABRN CCSc1ccc([C@@H]2CCC[C@@H]2O)cc1 ZINC000015440843 347113569 /nfs/dbraw/zinc/11/35/69/347113569.db2.gz YPEPOENKBZNAIJ-STQMWFEESA-N 0 0 222.353 3.427 40 0 BGABRN CCSc1ccc([C@H]2CCC[C@@H]2O)cc1 ZINC000015440845 347113166 /nfs/dbraw/zinc/11/31/66/347113166.db2.gz YPEPOENKBZNAIJ-OLZOCXBDSA-N 0 0 222.353 3.427 40 0 BGABRN CCSc1ccc([C@@H]2CCC[C@H]2O)cc1 ZINC000015440847 344203457 /nfs/dbraw/zinc/20/34/57/344203457.db2.gz YPEPOENKBZNAIJ-QWHCGFSZSA-N 0 0 222.353 3.427 40 0 BGABRN CCSc1ccc([C@H]2CCC[C@H]2O)cc1 ZINC000015440848 347113302 /nfs/dbraw/zinc/11/33/02/347113302.db2.gz YPEPOENKBZNAIJ-CHWSQXEVSA-N 0 0 222.353 3.427 40 0 BGABRN CC(C)Oc1cccc([C@@H]2CCC[C@@H]2O)c1 ZINC000015440874 167307962 /nfs/dbraw/zinc/30/79/62/167307962.db2.gz WSQJOWPGTXEZAN-KBPBESRZSA-N 0 0 220.312 3.102 40 0 BGABRN CC(C)Oc1cccc([C@H]2CCC[C@@H]2O)c1 ZINC000015440876 167309155 /nfs/dbraw/zinc/30/91/55/167309155.db2.gz WSQJOWPGTXEZAN-KGLIPLIRSA-N 0 0 220.312 3.102 40 0 BGABRN CC(C)Oc1cccc([C@@H]2CCC[C@H]2O)c1 ZINC000015440878 167309189 /nfs/dbraw/zinc/30/91/89/167309189.db2.gz WSQJOWPGTXEZAN-UONOGXRCSA-N 0 0 220.312 3.102 40 0 BGABRN CC(C)Oc1cccc([C@H]2CCC[C@H]2O)c1 ZINC000015440880 167308924 /nfs/dbraw/zinc/30/89/24/167308924.db2.gz WSQJOWPGTXEZAN-ZIAGYGMSSA-N 0 0 220.312 3.102 40 0 BGABRN CCCc1ccc([C@@H]2CCC[C@@H]2O)cc1 ZINC000015440881 347113133 /nfs/dbraw/zinc/11/31/33/347113133.db2.gz HRZSRRCZFGFOAG-KBPBESRZSA-N 0 0 204.313 3.268 40 0 BGABRN CCCc1ccc([C@H]2CCC[C@@H]2O)cc1 ZINC000015440883 169576328 /nfs/dbraw/zinc/57/63/28/169576328.db2.gz HRZSRRCZFGFOAG-KGLIPLIRSA-N 0 0 204.313 3.268 40 0 BGABRN CCCc1ccc([C@@H]2CCC[C@H]2O)cc1 ZINC000015440885 344203487 /nfs/dbraw/zinc/20/34/87/344203487.db2.gz HRZSRRCZFGFOAG-UONOGXRCSA-N 0 0 204.313 3.268 40 0 BGABRN CCCc1ccc([C@H]2CCC[C@H]2O)cc1 ZINC000015440886 347113543 /nfs/dbraw/zinc/11/35/43/347113543.db2.gz HRZSRRCZFGFOAG-ZIAGYGMSSA-N 0 0 204.313 3.268 40 0 BGABRN CSc1ccc([C@@H]2CCC[C@@H]2O)cc1 ZINC000015440888 342896266 /nfs/dbraw/zinc/89/62/66/342896266.db2.gz GVRPSGKRVQIOQU-RYUDHWBXSA-N 0 0 208.326 3.037 40 0 BGABRN CSc1ccc([C@H]2CCC[C@@H]2O)cc1 ZINC000015440890 342896245 /nfs/dbraw/zinc/89/62/45/342896245.db2.gz GVRPSGKRVQIOQU-NEPJUHHUSA-N 0 0 208.326 3.037 40 0 BGABRN CSc1ccc([C@@H]2CCC[C@H]2O)cc1 ZINC000015440892 344203189 /nfs/dbraw/zinc/20/31/89/344203189.db2.gz GVRPSGKRVQIOQU-NWDGAFQWSA-N 0 0 208.326 3.037 40 0 BGABRN CSc1ccc([C@H]2CCC[C@H]2O)cc1 ZINC000015440894 342896381 /nfs/dbraw/zinc/89/63/81/342896381.db2.gz GVRPSGKRVQIOQU-VXGBXAGGSA-N 0 0 208.326 3.037 40 0 BGABRN Cc1ccc([C@@H]2CCCC[C@@H]2O)cc1C ZINC000015440947 385270836 /nfs/dbraw/zinc/27/08/36/385270836.db2.gz FGDFUXHRYRMOID-KBPBESRZSA-N 0 0 204.313 3.322 40 0 BGABRN Cc1ccc([C@H]2CCCC[C@@H]2O)cc1C ZINC000015440950 178919311 /nfs/dbraw/zinc/91/93/11/178919311.db2.gz FGDFUXHRYRMOID-KGLIPLIRSA-N 0 0 204.313 3.322 40 0 BGABRN Cc1ccc([C@@H]2CCCC[C@H]2O)cc1C ZINC000015440953 384930302 /nfs/dbraw/zinc/93/03/02/384930302.db2.gz FGDFUXHRYRMOID-UONOGXRCSA-N 0 0 204.313 3.322 40 0 BGABRN Cc1ccc([C@H]2CCCC[C@H]2O)cc1C ZINC000015440955 347113183 /nfs/dbraw/zinc/11/31/83/347113183.db2.gz FGDFUXHRYRMOID-ZIAGYGMSSA-N 0 0 204.313 3.322 40 0 BGABRN Cc1cc(C)cc([C@@H]2CCCC[C@@H]2O)c1 ZINC000015440957 384995872 /nfs/dbraw/zinc/99/58/72/384995872.db2.gz ZTFKTHNZPVVWEB-KBPBESRZSA-N 0 0 204.313 3.322 40 0 BGABRN Cc1cc(C)cc([C@H]2CCCC[C@@H]2O)c1 ZINC000015440960 343141063 /nfs/dbraw/zinc/14/10/63/343141063.db2.gz ZTFKTHNZPVVWEB-KGLIPLIRSA-N 0 0 204.313 3.322 40 0 BGABRN Cc1cc(C)cc([C@@H]2CCCC[C@H]2O)c1 ZINC000015440963 200661607 /nfs/dbraw/zinc/66/16/07/200661607.db2.gz ZTFKTHNZPVVWEB-UONOGXRCSA-N 0 0 204.313 3.322 40 0 BGABRN Cc1cc(C)cc([C@H]2CCCC[C@H]2O)c1 ZINC000015440966 343141079 /nfs/dbraw/zinc/14/10/79/343141079.db2.gz ZTFKTHNZPVVWEB-ZIAGYGMSSA-N 0 0 204.313 3.322 40 0 BGABRN CCc1ccccc1[C@@H]1CCCC[C@@H]1O ZINC000015440967 385271670 /nfs/dbraw/zinc/27/16/70/385271670.db2.gz ZLXFVPRFIRJLEU-KBPBESRZSA-N 0 0 204.313 3.268 40 0 BGABRN CCc1ccccc1[C@H]1CCCC[C@@H]1O ZINC000015440968 385271470 /nfs/dbraw/zinc/27/14/70/385271470.db2.gz ZLXFVPRFIRJLEU-KGLIPLIRSA-N 0 0 204.313 3.268 40 0 BGABRN CCc1ccccc1[C@@H]1CCCC[C@H]1O ZINC000015440969 398212146 /nfs/dbraw/zinc/21/21/46/398212146.db2.gz ZLXFVPRFIRJLEU-UONOGXRCSA-N 0 0 204.313 3.268 40 0 BGABRN CCc1ccccc1[C@H]1CCCC[C@H]1O ZINC000015440970 385270337 /nfs/dbraw/zinc/27/03/37/385270337.db2.gz ZLXFVPRFIRJLEU-ZIAGYGMSSA-N 0 0 204.313 3.268 40 0 BGABRN CCc1ccc([C@@H]2CCCC[C@@H]2O)cc1 ZINC000015440972 385269967 /nfs/dbraw/zinc/26/99/67/385269967.db2.gz AZILVIQJXDVAOT-KBPBESRZSA-N 0 0 204.313 3.268 40 0 BGABRN CCc1ccc([C@H]2CCCC[C@@H]2O)cc1 ZINC000015440973 171844380 /nfs/dbraw/zinc/84/43/80/171844380.db2.gz 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0 0 204.317 3.322 40 0 BGABRN CCN(CC(=O)c1ccccc1)c1ccccc1 ZINC000034990109 342695595 /nfs/dbraw/zinc/69/55/95/342695595.db2.gz XEXBAEILWBMWPW-UHFFFAOYSA-N 0 0 239.318 3.396 40 0 BGABRN C[C@@H](C(=O)c1ccc(Cl)cc1)N1CCCC1 ZINC000035021121 343142425 /nfs/dbraw/zinc/14/24/25/343142425.db2.gz ULRSISQFKHWZNP-JTQLQIEISA-N 0 0 237.730 3.007 40 0 in-vitro BGABRN C[C@H](C(=O)c1ccc(Cl)cc1)N1CCCC1 ZINC000035021123 343142410 /nfs/dbraw/zinc/14/24/10/343142410.db2.gz ULRSISQFKHWZNP-SNVBAGLBSA-N 0 0 237.730 3.007 40 0 in-vitro BGABRN O[C@@H](c1ccco1)c1ccc(Cl)s1 ZINC000035054644 183186309 /nfs/dbraw/zinc/18/63/09/183186309.db2.gz GEPYCKXUBHUVNL-VIFPVBQESA-N 0 0 214.673 3.076 40 0 BGABRN O[C@H](c1ccco1)c1ccc(Cl)s1 ZINC000035054645 183230032 /nfs/dbraw/zinc/23/00/32/183230032.db2.gz GEPYCKXUBHUVNL-SECBINFHSA-N 0 0 214.673 3.076 40 0 BGABRN CCc1cccc(NC(=S)NC(C)(C)C)c1 ZINC000035082256 383944499 /nfs/dbraw/zinc/94/44/99/383944499.db2.gz JFRVRMPWUYZAOI-UHFFFAOYSA-N 0 0 236.384 3.334 40 0 BGABRN CC(C)c1ccc([C@H](O)c2ccccn2)cc1 ZINC000035090574 343284064 /nfs/dbraw/zinc/28/40/64/343284064.db2.gz RUUZGIPUVDEVQQ-HNNXBMFYSA-N 0 0 227.307 3.287 40 0 BGABRN CC(C)c1ccc([C@@H](O)c2ccccn2)cc1 ZINC000035090576 343283920 /nfs/dbraw/zinc/28/39/20/343283920.db2.gz RUUZGIPUVDEVQQ-OAHLLOKOSA-N 0 0 227.307 3.287 40 0 BGABRN CCOc1c(C(C)=O)ccc2ccccc21 ZINC000035099850 538955244 /nfs/dbraw/zinc/95/52/44/538955244.db2.gz YJMYVTFCFFDTCC-UHFFFAOYSA-N 0 0 214.264 3.441 40 0 BGABRN OCCSCc1ccc(Cl)cc1Cl ZINC000035189214 183089870 /nfs/dbraw/zinc/08/98/70/183089870.db2.gz PFDJHOBYQAUUQE-UHFFFAOYSA-N 0 0 237.151 3.219 40 0 BGABRN OCCSCc1c(Cl)cccc1Cl ZINC000035189216 183089854 /nfs/dbraw/zinc/08/98/54/183089854.db2.gz BXHBVTAVHRJCGS-UHFFFAOYSA-N 0 0 237.151 3.219 40 0 BGABRN C1=C[C@H]2C[C@@H]1C[C@H]2c1nc2ccccc2[nH]1 ZINC000035193537 188276358 /nfs/dbraw/zinc/27/63/58/188276358.db2.gz VDDUKNDESHFTPX-OUAUKWLOSA-N 0 0 210.280 3.243 40 0 BGABRN C1=C[C@H]2C[C@@H]1C[C@@H]2c1nc2ccccc2[nH]1 ZINC000035193539 188101452 /nfs/dbraw/zinc/10/14/52/188101452.db2.gz VDDUKNDESHFTPX-VWYCJHECSA-N 0 0 210.280 3.243 40 0 BGABRN CCCCOc1ccc(C)cc1C(C)=O ZINC000035205759 343302809 /nfs/dbraw/zinc/30/28/09/343302809.db2.gz OYQVVWZFUSIXRX-UHFFFAOYSA-N 0 0 206.285 3.377 40 0 BGABRN CCc1ccc(Cc2sc(N)nc2C)cc1 ZINC000035250892 384017640 /nfs/dbraw/zinc/01/76/40/384017640.db2.gz CFTCQEQJVLWRLJ-UHFFFAOYSA-N 0 0 232.352 3.187 40 0 BGABRN Fc1cc(F)c2nccc(Br)c2c1 ZINC000035260656 180953411 /nfs/dbraw/zinc/95/34/11/180953411.db2.gz VDMKLKJLEPUQJH-UHFFFAOYSA-N 0 0 244.038 3.276 40 0 BGABRN Cc1cc(NC2CCCCC2)ccc1N ZINC000035277595 178154425 /nfs/dbraw/zinc/15/44/25/178154425.db2.gz VIHBBWARCJSMMF-UHFFFAOYSA-N 0 0 204.317 3.322 40 0 BGABRN Cc1cc(NCc2ccccc2)ccc1N ZINC000035277677 178172776 /nfs/dbraw/zinc/17/27/76/178172776.db2.gz LFCSQOCEWGQFPQ-UHFFFAOYSA-N 0 0 212.296 3.189 40 0 BGABRN CCN(CC)c1nc(-c2ccc(N)cc2)cs1 ZINC000035306228 384036328 /nfs/dbraw/zinc/03/63/28/384036328.db2.gz DLWAEBGXCYLHJN-UHFFFAOYSA-N 0 0 247.367 3.239 40 0 BGABRN CN(C)c1cc(Cl)c(N=O)c(Cl)c1 ZINC000035323618 172544720 /nfs/dbraw/zinc/54/47/20/172544720.db2.gz QDTMGQCIWPYPCG-UHFFFAOYSA-N 0 0 219.071 3.457 40 0 BGABRN Nc1cccc2[nH]c(-c3ccccc3)cc21 ZINC000035325033 356704682 /nfs/dbraw/zinc/70/46/82/356704682.db2.gz LDPRSTALQSYFJB-UHFFFAOYSA-N 0 0 208.264 3.417 40 0 BGABRN Cn1c(-c2ccccc2)cc2c1cccc2N ZINC000035325036 180607748 /nfs/dbraw/zinc/60/77/48/180607748.db2.gz ALDKBDUTZFOPMI-UHFFFAOYSA-N 0 0 222.291 3.428 40 0 BGABRN C/C=C/[C@H]1OC[C@H]2[C@H](C)C=C(C)[C@@H]1[C@H]2C ZINC000035360920 187759212 /nfs/dbraw/zinc/75/92/12/187759212.db2.gz KZCLQQNWIIUXOP-OWNZRZRGSA-N 0 0 206.329 3.426 40 0 BGABRN CCCc1ccc(C(=O)c2ccco2)cc1 ZINC000035368700 342777967 /nfs/dbraw/zinc/77/79/67/342777967.db2.gz RDKZKPBNSKTRKL-UHFFFAOYSA-N 0 0 214.264 3.463 40 0 BGABRN CCc1ccc(C(=O)c2ccco2)cc1 ZINC000035368823 356705023 /nfs/dbraw/zinc/70/50/23/356705023.db2.gz IVUGQDONTBWGKS-UHFFFAOYSA-N 0 0 200.237 3.073 40 0 BGABRN COc1ccc2[nH]cc(C(=O)c3ccco3)c2c1 ZINC000035369525 175201953 /nfs/dbraw/zinc/20/19/53/175201953.db2.gz IQLVMAYMGZHARG-UHFFFAOYSA-N 0 0 241.246 3.001 40 0 BGABRN CCCCC(=O)c1ccc(OC)c(F)c1 ZINC000035423893 168630182 /nfs/dbraw/zinc/63/01/82/168630182.db2.gz HLYYMVKDZGFFMT-UHFFFAOYSA-N 0 0 210.248 3.207 40 0 BGABRN COc1ccc(C(=O)CC(C)C)cc1F ZINC000035424042 175054057 /nfs/dbraw/zinc/05/40/57/175054057.db2.gz KQLYZXXQSZLQQE-UHFFFAOYSA-N 0 0 210.248 3.063 40 0 BGABRN O=Cc1cccn1-c1ccc(F)cc1Cl ZINC000035431237 383860149 /nfs/dbraw/zinc/86/01/49/383860149.db2.gz UMSWAXAFQKBAOX-UHFFFAOYSA-N 0 0 223.634 3.082 40 0 BGABRN CCCCc1c(O)c(C)c(=O)[nH]c1CC=C(C)C ZINC000035458025 357249135 /nfs/dbraw/zinc/24/91/35/357249135.db2.gz VZBUSXXYCPQEIC-UHFFFAOYSA-N 0 0 249.354 3.240 40 0 biogenic,in-vitro BGABRN CN[C@@H](c1ccc(Cl)cc1)C(F)(F)F ZINC000035464126 383860459 /nfs/dbraw/zinc/86/04/59/383860459.db2.gz GRHXLLLWHUQZIF-QMMMGPOBSA-N 0 0 223.625 3.163 40 0 BGABRN CN[C@H](c1ccc(Cl)cc1)C(F)(F)F ZINC000035464128 173456370 /nfs/dbraw/zinc/45/63/70/173456370.db2.gz GRHXLLLWHUQZIF-MRVPVSSYSA-N 0 0 223.625 3.163 40 0 BGABRN Nc1ccc(Cl)cc1C(=O)c1cccc(F)c1 ZINC000035520073 342889808 /nfs/dbraw/zinc/88/98/08/342889808.db2.gz RIRNRSNOOZQYSI-UHFFFAOYSA-N 0 0 249.672 3.292 40 0 BGABRN C=CC(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C ZINC000035565270 343298057 /nfs/dbraw/zinc/29/80/57/343298057.db2.gz XJBRSZAYOKVFRH-IJLUTSLNSA-N 0 0 210.317 3.176 40 0 BGABRN C=CC(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C ZINC000035565271 343298021 /nfs/dbraw/zinc/29/80/21/343298021.db2.gz XJBRSZAYOKVFRH-QJPTWQEYSA-N 0 0 210.317 3.176 40 0 BGABRN C=CC(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C ZINC000035565272 383859651 /nfs/dbraw/zinc/85/96/51/383859651.db2.gz XJBRSZAYOKVFRH-SDDRHHMPSA-N 0 0 210.317 3.176 40 0 BGABRN Clc1cnc(Br)cc1Cl ZINC000035569826 358003843 /nfs/dbraw/zinc/00/38/43/358003843.db2.gz HLTZXARVZDCGTL-UHFFFAOYSA-N 0 0 226.888 3.151 40 0 BGABRN CC(C)(C)c1nn(-c2ccccc2)c(N)c1N=O ZINC000035572236 343298464 /nfs/dbraw/zinc/29/84/64/343298464.db2.gz XZQIPPKUZKYEJV-UHFFFAOYSA-N 0 0 244.298 3.150 40 0 BGABRN CCCCCOc1ccc([C@@H](C)O)cc1OC ZINC000035626467 343300862 /nfs/dbraw/zinc/30/08/62/343300862.db2.gz MZOSGZNYPJIHTC-LLVKDONJSA-N 0 0 238.327 3.318 40 0 BGABRN CCCCCOc1ccc([C@H](C)O)cc1OC ZINC000035626468 343300927 /nfs/dbraw/zinc/30/09/27/343300927.db2.gz MZOSGZNYPJIHTC-NSHDSACASA-N 0 0 238.327 3.318 40 0 BGABRN COc1cc([C@@H](C)O)ccc1OCCC(C)C ZINC000035626475 175014037 /nfs/dbraw/zinc/01/40/37/175014037.db2.gz MRRNTDDAGHTIIN-LLVKDONJSA-N 0 0 238.327 3.173 40 0 BGABRN COc1cc([C@H](C)O)ccc1OCCC(C)C ZINC000035626476 175015945 /nfs/dbraw/zinc/01/59/45/175015945.db2.gz MRRNTDDAGHTIIN-NSHDSACASA-N 0 0 238.327 3.173 40 0 BGABRN CCCCCOc1ccccc1[C@@H](C)O ZINC000035626773 343300773 /nfs/dbraw/zinc/30/07/73/343300773.db2.gz GVTXAVKDNWHYTA-LLVKDONJSA-N 0 0 208.301 3.309 40 0 BGABRN CCCCCOc1ccccc1[C@H](C)O ZINC000035626774 343300935 /nfs/dbraw/zinc/30/09/35/343300935.db2.gz GVTXAVKDNWHYTA-NSHDSACASA-N 0 0 208.301 3.309 40 0 BGABRN CC(C)CCOc1ccccc1[C@@H](C)O ZINC000035626779 383866855 /nfs/dbraw/zinc/86/68/55/383866855.db2.gz URVOSJTYDVCIDK-LLVKDONJSA-N 0 0 208.301 3.165 40 0 BGABRN CC(C)CCOc1ccccc1[C@H](C)O ZINC000035626780 383867375 /nfs/dbraw/zinc/86/73/75/383867375.db2.gz URVOSJTYDVCIDK-NSHDSACASA-N 0 0 208.301 3.165 40 0 BGABRN CCCCCOc1cccc([C@@H](C)O)c1 ZINC000035627547 363146109 /nfs/dbraw/zinc/14/61/09/363146109.db2.gz DLVTTYGEUDBYEF-LLVKDONJSA-N 0 0 208.301 3.309 40 0 BGABRN CCCCCOc1cccc([C@H](C)O)c1 ZINC000035627548 168730832 /nfs/dbraw/zinc/73/08/32/168730832.db2.gz DLVTTYGEUDBYEF-NSHDSACASA-N 0 0 208.301 3.309 40 0 BGABRN CC(C)CCOc1cccc([C@@H](C)O)c1 ZINC000035627555 388610094 /nfs/dbraw/zinc/61/00/94/388610094.db2.gz BOZZGHLLMULRGU-LLVKDONJSA-N 0 0 208.301 3.165 40 0 BGABRN CC(C)CCOc1cccc([C@H](C)O)c1 ZINC000035627556 384201128 /nfs/dbraw/zinc/20/11/28/384201128.db2.gz BOZZGHLLMULRGU-NSHDSACASA-N 0 0 208.301 3.165 40 0 BGABRN Cc1ccc(OCC(C)C)c([C@@H](C)O)c1 ZINC000035630161 387377944 /nfs/dbraw/zinc/37/79/44/387377944.db2.gz SMYNNNCRCAGTRP-LLVKDONJSA-N 0 0 208.301 3.083 40 0 BGABRN Cc1ccc(OCC(C)C)c([C@H](C)O)c1 ZINC000035630163 178810549 /nfs/dbraw/zinc/81/05/49/178810549.db2.gz SMYNNNCRCAGTRP-NSHDSACASA-N 0 0 208.301 3.083 40 0 BGABRN CCCCOc1ccc(C)cc1[C@@H](C)O ZINC000035630272 363143946 /nfs/dbraw/zinc/14/39/46/363143946.db2.gz MSQQSAITTQUMNC-LLVKDONJSA-N 0 0 208.301 3.227 40 0 BGABRN CCCCOc1ccc(C)cc1[C@H](C)O ZINC000035630273 342799482 /nfs/dbraw/zinc/79/94/82/342799482.db2.gz MSQQSAITTQUMNC-NSHDSACASA-N 0 0 208.301 3.227 40 0 BGABRN Cc1ccc(OCCC(C)C)c([C@@H](C)O)c1 ZINC000035630278 383865264 /nfs/dbraw/zinc/86/52/64/383865264.db2.gz CWNYWYWZBLRZDA-GFCCVEGCSA-N 0 0 222.328 3.473 40 0 BGABRN Cc1ccc(OCCC(C)C)c([C@H](C)O)c1 ZINC000035630279 383865346 /nfs/dbraw/zinc/86/53/46/383865346.db2.gz CWNYWYWZBLRZDA-LBPRGKRZSA-N 0 0 222.328 3.473 40 0 BGABRN O=C1CCN(c2ccccc2)c2ccccc21 ZINC000035635907 132338815 /nfs/dbraw/zinc/33/88/15/132338815.db2.gz DBUVJCMIFADARZ-UHFFFAOYSA-N 0 0 223.275 3.411 40 0 BGABRN OC1CCC(c2ccc(Cl)cc2)CC1 ZINC000035636708 183029666 /nfs/dbraw/zinc/02/96/66/183029666.db2.gz LKOIMBDVTMGGHH-UHFFFAOYSA-N 0 0 210.704 3.359 40 0 BGABRN CCCOc1c(Cl)cc(Cl)cc1CO ZINC000035662646 169313839 /nfs/dbraw/zinc/31/38/39/169313839.db2.gz XQPCXSCDGGUBGA-UHFFFAOYSA-N 0 0 235.110 3.275 40 0 BGABRN Nc1ccc(-c2noc(-c3cccs3)n2)cc1 ZINC000035696999 343302443 /nfs/dbraw/zinc/30/24/43/343302443.db2.gz CFMXAXBRTLXVJV-UHFFFAOYSA-N 0 0 243.291 3.047 40 0 BGABRN CCOc1cccc2c(Cl)ccnc12 ZINC000035731074 343302662 /nfs/dbraw/zinc/30/26/62/343302662.db2.gz HQLQWKJZIVLGIP-UHFFFAOYSA-N 0 0 207.660 3.287 40 0 BGABRN COc1ccc(C)c2c(Cl)ccnc12 ZINC000035731080 175071085 /nfs/dbraw/zinc/07/10/85/175071085.db2.gz HKNHCPLHEZTZPB-UHFFFAOYSA-N 0 0 207.660 3.205 40 0 BGABRN CC(C)c1ccc(CNc2cnn(C)c2)cc1 ZINC000035737835 167599945 /nfs/dbraw/zinc/59/99/45/167599945.db2.gz HLTCXKQCGVEYGF-UHFFFAOYSA-N 0 0 229.327 3.156 40 0 BGABRN C[C@H](Nc1ccccc1N)c1ccco1 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180946873 /nfs/dbraw/zinc/94/68/73/180946873.db2.gz MLZMNOQIXIDYIJ-UHFFFAOYSA-N 0 0 244.603 3.214 40 0 BGABRN Cc1cc(-c2ccnc(Cl)n2)ccc1F ZINC000038580057 348714355 /nfs/dbraw/zinc/71/43/55/348714355.db2.gz ISAJWAYYIMHQLF-UHFFFAOYSA-N 0 0 222.650 3.245 40 0 BGABRN Cc1ccc(-c2ccnc(Cl)n2)cc1C ZINC000038580063 178327709 /nfs/dbraw/zinc/32/77/09/178327709.db2.gz DGDJACOOJMUZKL-UHFFFAOYSA-N 0 0 218.687 3.414 40 0 BGABRN COc1c(C)cc(-c2ccnc(Cl)n2)cc1C ZINC000038580065 372709584 /nfs/dbraw/zinc/70/95/84/372709584.db2.gz MWDMZBGNUSRCFC-UHFFFAOYSA-N 0 0 248.713 3.422 40 0 BGABRN COc1ccc(-c2ccnc(Cl)n2)cc1C ZINC000038580067 175035564 /nfs/dbraw/zinc/03/55/64/175035564.db2.gz UJDDJPAFIKBINY-UHFFFAOYSA-N 0 0 234.686 3.114 40 0 BGABRN Cc1cc(F)ccc1-c1ccnc(Cl)n1 ZINC000038580082 178080839 /nfs/dbraw/zinc/08/08/39/178080839.db2.gz DGUIZLRMDHYSDD-UHFFFAOYSA-N 0 0 222.650 3.245 40 0 BGABRN Cc1cccc(C)c1-c1ccnc(Cl)n1 ZINC000038580083 179028638 /nfs/dbraw/zinc/02/86/38/179028638.db2.gz 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234.686 3.114 40 0 BGABRN CCOc1ccc(-c2cc(Cl)ncn2)cc1 ZINC000038580446 170531338 /nfs/dbraw/zinc/53/13/38/170531338.db2.gz DYZUKZINYHPNQA-UHFFFAOYSA-N 0 0 234.686 3.196 40 0 BGABRN CCc1ccc(-c2cc(Cl)ncn2)cc1 ZINC000038580447 348714662 /nfs/dbraw/zinc/71/46/62/348714662.db2.gz GOZOXJPXUFKQCM-UHFFFAOYSA-N 0 0 218.687 3.359 40 0 BGABRN Fc1cccc(-c2cc(Cl)ncn2)c1F ZINC000038580458 348714750 /nfs/dbraw/zinc/71/47/50/348714750.db2.gz FKDCWIBLYUSNOU-UHFFFAOYSA-N 0 0 226.613 3.075 40 0 BGABRN Cc1cccc(-c2cc(Cl)ncn2)c1C ZINC000038580460 348714892 /nfs/dbraw/zinc/71/48/92/348714892.db2.gz XADAMPQHLCOVRR-UHFFFAOYSA-N 0 0 218.687 3.414 40 0 BGABRN Cc1ccc(-c2cc(Cl)ncn2)c(C)c1 ZINC000038580464 178321282 /nfs/dbraw/zinc/32/12/82/178321282.db2.gz DRXYPTNKSYLROY-UHFFFAOYSA-N 0 0 218.687 3.414 40 0 BGABRN Fc1ccc(F)c(-c2cc(Cl)ncn2)c1 ZINC000038580466 348715009 /nfs/dbraw/zinc/71/50/09/348715009.db2.gz GYBQRJVVTRQLAB-UHFFFAOYSA-N 0 0 226.613 3.075 40 0 BGABRN Cc1ccc(C)c(-c2cc(Cl)ncn2)c1 ZINC000038580467 385670379 /nfs/dbraw/zinc/67/03/79/385670379.db2.gz QEMINIGOQCWEIJ-UHFFFAOYSA-N 0 0 218.687 3.414 40 0 BGABRN Fc1cccc(F)c1-c1cc(Cl)ncn1 ZINC000038580470 181000837 /nfs/dbraw/zinc/00/08/37/181000837.db2.gz SIWKACACTBGADB-UHFFFAOYSA-N 0 0 226.613 3.075 40 0 BGABRN Fc1ccc(-c2cc(Cl)ncn2)cc1F ZINC000038580473 348714720 /nfs/dbraw/zinc/71/47/20/348714720.db2.gz IGXFIENBEHNHBO-UHFFFAOYSA-N 0 0 226.613 3.075 40 0 BGABRN Fc1cc(F)cc(-c2cc(Cl)ncn2)c1 ZINC000038580475 180953202 /nfs/dbraw/zinc/95/32/02/180953202.db2.gz PHKOGHHNXTZHST-UHFFFAOYSA-N 0 0 226.613 3.075 40 0 BGABRN Cc1cc(C)cc(-c2cc(Cl)ncn2)c1 ZINC000038580477 385670721 /nfs/dbraw/zinc/67/07/21/385670721.db2.gz OZWYKTJLPJLCQE-UHFFFAOYSA-N 0 0 218.687 3.414 40 0 BGABRN Fc1ccc(-c2cc(Cl)ncn2)c(F)c1F ZINC000038580479 180957282 /nfs/dbraw/zinc/95/72/82/180957282.db2.gz KHCDBMQFKWMVJO-UHFFFAOYSA-N 0 0 244.603 3.214 40 0 BGABRN Fc1cc(F)c(F)c(-c2cc(Cl)ncn2)c1 ZINC000038580481 363113933 /nfs/dbraw/zinc/11/39/33/363113933.db2.gz 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166095472 /nfs/dbraw/zinc/09/54/72/166095472.db2.gz GQUVXOMKKYDVQY-UHFFFAOYSA-N 0 0 214.087 3.059 40 0 BGABRN Clc1ccc2nc(-c3ccccn3)cn2c1 ZINC000039436235 343389727 /nfs/dbraw/zinc/38/97/27/343389727.db2.gz DVOAYVVJRXMUFM-UHFFFAOYSA-N 0 0 229.670 3.050 40 0 BGABRN CC(C)Oc1ccc(OC(F)(F)F)cc1 ZINC000039566097 167296483 /nfs/dbraw/zinc/29/64/83/167296483.db2.gz QISMBOWZVGNRFY-UHFFFAOYSA-N 0 0 220.190 3.372 40 0 BGABRN CSc1sccc1Br ZINC000039617155 343390975 /nfs/dbraw/zinc/39/09/75/343390975.db2.gz OUGZXVIQUKCEIM-UHFFFAOYSA-N 0 0 209.133 3.233 40 0 BGABRN Oc1ccccc1C(F)(F)C(F)(F)F ZINC000039617897 350340705 /nfs/dbraw/zinc/34/07/05/350340705.db2.gz WABAMLKVNCXKKV-UHFFFAOYSA-N 0 0 212.117 3.046 40 0 BGABRN CC(C)(C)[C@H](O)c1nc2ccccc2s1 ZINC000039648223 190983676 /nfs/dbraw/zinc/98/36/76/190983676.db2.gz CADSICHODYBFCG-SNVBAGLBSA-N 0 0 221.325 3.376 40 0 BGABRN CC(C)(C)[C@@H](O)c1nc2ccccc2s1 ZINC000039648224 631244407 /nfs/dbraw/zinc/24/44/07/631244407.db2.gz CADSICHODYBFCG-JTQLQIEISA-N 0 0 221.325 3.376 40 0 BGABRN Cc1ccc(C(C)C)c(OCC(=O)NC(C)C)c1 ZINC000039842780 384121686 /nfs/dbraw/zinc/12/16/86/384121686.db2.gz SDHIDONZDDZCSE-UHFFFAOYSA-N 0 0 249.354 3.022 40 0 BGABRN O=C(c1ccc2c(c1)CCCC2)N1CCCCC1 ZINC000039897754 182666324 /nfs/dbraw/zinc/66/63/24/182666324.db2.gz VNMMUIGDPMSVRO-UHFFFAOYSA-N 0 0 243.350 3.192 40 0 BGABRN Cc1cnoc1-c1ccc(Br)cc1 ZINC000039956231 262721853 /nfs/dbraw/zinc/72/18/53/262721853.db2.gz JSKTUAQSLWUFLY-UHFFFAOYSA-N 0 0 238.084 3.413 40 0 BGABRN Cc1cnoc1-c1cccc(Br)c1 ZINC000039956233 352592614 /nfs/dbraw/zinc/59/26/14/352592614.db2.gz FFFLXVGNKFWTQQ-UHFFFAOYSA-N 0 0 238.084 3.413 40 0 BGABRN CCOC(=O)c1c(C)onc1-c1cccc(C)c1 ZINC000039956243 521402038 /nfs/dbraw/zinc/40/20/38/521402038.db2.gz CQALDJFJGXWTDU-UHFFFAOYSA-N 0 0 245.278 3.135 40 0 BGABRN CC[C@@H](C)NC(=O)/C=C/c1ccc([C@@H]2C[C@@H]2C)o1 ZINC000040025444 343127623 /nfs/dbraw/zinc/12/76/23/343127623.db2.gz KTNOEYIKHDTYLD-VKVPFHHPSA-N 0 0 247.338 3.331 40 0 BGABRN CC[C@@H](C)NC(=O)/C=C/c1ccc([C@H]2C[C@@H]2C)o1 ZINC000040025448 522138903 /nfs/dbraw/zinc/13/89/03/522138903.db2.gz KTNOEYIKHDTYLD-UCIRAQNGSA-N 0 0 247.338 3.331 40 0 BGABRN CC[C@H](C)NC(=O)/C=C/c1ccc([C@H]2C[C@@H]2C)o1 ZINC000040025450 523963002 /nfs/dbraw/zinc/96/30/02/523963002.db2.gz KTNOEYIKHDTYLD-MMIGAPHISA-N 0 0 247.338 3.331 40 0 BGABRN CCCN1c2ccccc2C(Cl)(Cl)C1=O ZINC000040163995 169183514 /nfs/dbraw/zinc/18/35/14/169183514.db2.gz UDUHZXPULMHLPC-UHFFFAOYSA-N 0 0 244.121 3.074 40 0 BGABRN CC(=O)c1cnn(-c2ccc(C)c(C)c2)c1C ZINC000040164029 384127091 /nfs/dbraw/zinc/12/70/91/384127091.db2.gz NDCYDCVZWAMJDT-UHFFFAOYSA-N 0 0 228.295 3.000 40 0 BGABRN CCn1ccc(=O)c2ccc(C(F)(F)F)cc21 ZINC000040164099 172199990 /nfs/dbraw/zinc/19/99/90/172199990.db2.gz BBFCQBKNBNQSEX-UHFFFAOYSA-N 0 0 241.212 3.040 40 0 BGABRN CCn1ccc(=O)c2cccc(C(F)(F)F)c21 ZINC000040164117 386183105 /nfs/dbraw/zinc/18/31/05/386183105.db2.gz SAIQNLHDZAQCNL-UHFFFAOYSA-N 0 0 241.212 3.040 40 0 BGABRN CCn1ccc(=O)c2cc(C(F)(F)F)ccc21 ZINC000040164120 172200427 /nfs/dbraw/zinc/20/04/27/172200427.db2.gz IAFZHSHJBOEITG-UHFFFAOYSA-N 0 0 241.212 3.040 40 0 BGABRN Fc1cccc(-c2nnc(-c3ccccc3)[nH]2)c1 ZINC000040164159 350358082 /nfs/dbraw/zinc/35/80/82/350358082.db2.gz OJXJHRVAZJKDLX-UHFFFAOYSA-N 0 0 239.253 3.278 40 0 BGABRN S=c1cc[nH]c2ccc(Br)cc12 ZINC000040175603 384126857 /nfs/dbraw/zinc/12/68/57/384126857.db2.gz WAUSSFOFROBFHB-UHFFFAOYSA-N 0 0 240.125 3.286 40 0 BGABRN O[C@H](c1cccs1)c1cccc(Cl)c1 ZINC000040237778 183185700 /nfs/dbraw/zinc/18/57/00/183185700.db2.gz DWFMSYADCJDQMF-NSHDSACASA-N 0 0 224.712 3.483 40 0 BGABRN O[C@@H](c1cccs1)c1cccc(Cl)c1 ZINC000040237780 183229276 /nfs/dbraw/zinc/22/92/76/183229276.db2.gz DWFMSYADCJDQMF-LLVKDONJSA-N 0 0 224.712 3.483 40 0 BGABRN O[C@@H](c1cccs1)c1ccc(F)c(F)c1 ZINC000040237789 183228834 /nfs/dbraw/zinc/22/88/34/183228834.db2.gz SNOOUWVFYNZMLC-LLVKDONJSA-N 0 0 226.247 3.108 40 0 BGABRN O[C@H](c1cccs1)c1ccc(F)c(F)c1 ZINC000040237791 183184815 /nfs/dbraw/zinc/18/48/15/183184815.db2.gz SNOOUWVFYNZMLC-NSHDSACASA-N 0 0 226.247 3.108 40 0 BGABRN CCc1ccc([C@H](O)c2cccs2)cc1 ZINC000040237793 171844660 /nfs/dbraw/zinc/84/46/60/171844660.db2.gz YMTYOPNQANWKSJ-ZDUSSCGKSA-N 0 0 218.321 3.392 40 0 BGABRN CCc1ccc([C@@H](O)c2cccs2)cc1 ZINC000040237795 386655813 /nfs/dbraw/zinc/65/58/13/386655813.db2.gz YMTYOPNQANWKSJ-CYBMUJFWSA-N 0 0 218.321 3.392 40 0 BGABRN Cc1ccc([C@H](O)c2cccs2)cc1F ZINC000040237816 350358789 /nfs/dbraw/zinc/35/87/89/350358789.db2.gz SWFUXTOZWOIHAM-LBPRGKRZSA-N 0 0 222.284 3.277 40 0 BGABRN Cc1ccc([C@@H](O)c2cccs2)cc1F ZINC000040237818 178869203 /nfs/dbraw/zinc/86/92/03/178869203.db2.gz SWFUXTOZWOIHAM-GFCCVEGCSA-N 0 0 222.284 3.277 40 0 BGABRN Cc1cc([C@H](O)c2cccs2)ccc1F ZINC000040237833 178263713 /nfs/dbraw/zinc/26/37/13/178263713.db2.gz JHWWDWJNAURVDK-LBPRGKRZSA-N 0 0 222.284 3.277 40 0 BGABRN Cc1cc([C@@H](O)c2cccs2)ccc1F ZINC000040237835 178239481 /nfs/dbraw/zinc/23/94/81/178239481.db2.gz JHWWDWJNAURVDK-GFCCVEGCSA-N 0 0 222.284 3.277 40 0 BGABRN Cc1ccc([C@H](O)c2cccs2)cc1C ZINC000040241868 178916378 /nfs/dbraw/zinc/91/63/78/178916378.db2.gz UXEJWIZVTUBBTK-ZDUSSCGKSA-N 0 0 218.321 3.447 40 0 BGABRN Cc1ccc([C@@H](O)c2cccs2)cc1C ZINC000040241869 386655677 /nfs/dbraw/zinc/65/56/77/386655677.db2.gz UXEJWIZVTUBBTK-CYBMUJFWSA-N 0 0 218.321 3.447 40 0 BGABRN Cc1ccc([C@H](O)c2ccsc2)cc1C ZINC000040241884 343319613 /nfs/dbraw/zinc/31/96/13/343319613.db2.gz KLQHVLHWVDNKND-ZDUSSCGKSA-N 0 0 218.321 3.447 40 0 BGABRN Cc1ccc([C@@H](O)c2ccsc2)cc1C ZINC000040241885 383901547 /nfs/dbraw/zinc/90/15/47/383901547.db2.gz KLQHVLHWVDNKND-CYBMUJFWSA-N 0 0 218.321 3.447 40 0 BGABRN Cc1ccc([C@@H](O)c2ccc(C)c(C)c2)o1 ZINC000040241886 384130262 /nfs/dbraw/zinc/13/02/62/384130262.db2.gz BHVFTLIZLBNHLQ-AWEZNQCLSA-N 0 0 216.280 3.287 40 0 BGABRN Cc1ccc([C@H](O)c2ccc(C)c(C)c2)o1 ZINC000040241887 178916606 /nfs/dbraw/zinc/91/66/06/178916606.db2.gz BHVFTLIZLBNHLQ-CQSZACIVSA-N 0 0 216.280 3.287 40 0 BGABRN COc1ccccc1[C@@H](O)c1ccc(C)s1 ZINC000040242126 175347767 /nfs/dbraw/zinc/34/77/67/175347767.db2.gz KGTDSZXTRGOBRH-CYBMUJFWSA-N 0 0 234.320 3.147 40 0 BGABRN COc1ccccc1[C@H](O)c1ccc(C)s1 ZINC000040242127 175354220 /nfs/dbraw/zinc/35/42/20/175354220.db2.gz KGTDSZXTRGOBRH-ZDUSSCGKSA-N 0 0 234.320 3.147 40 0 BGABRN Cc1ccc([C@H](O)c2cccc(F)c2)s1 ZINC000040242132 350359008 /nfs/dbraw/zinc/35/90/08/350359008.db2.gz JAPXKMNUVUKIMN-GFCCVEGCSA-N 0 0 222.284 3.277 40 0 BGABRN Cc1ccc([C@@H](O)c2cccc(F)c2)s1 ZINC000040242133 386185687 /nfs/dbraw/zinc/18/56/87/386185687.db2.gz JAPXKMNUVUKIMN-LBPRGKRZSA-N 0 0 222.284 3.277 40 0 BGABRN COc1cccc([C@@H](O)c2ccc(C)s2)c1 ZINC000040242148 175289851 /nfs/dbraw/zinc/28/98/51/175289851.db2.gz KMKBKQLFYBNZOC-CYBMUJFWSA-N 0 0 234.320 3.147 40 0 BGABRN COc1cccc([C@H](O)c2ccc(C)s2)c1 ZINC000040242149 175294845 /nfs/dbraw/zinc/29/48/45/175294845.db2.gz KMKBKQLFYBNZOC-ZDUSSCGKSA-N 0 0 234.320 3.147 40 0 BGABRN Cc1ccc([C@H](O)c2cc(F)cc(F)c2)s1 ZINC000040242174 343399255 /nfs/dbraw/zinc/39/92/55/343399255.db2.gz YDZMQHIGBFWMLJ-GFCCVEGCSA-N 0 0 240.274 3.416 40 0 BGABRN Cc1ccc([C@@H](O)c2cc(F)cc(F)c2)s1 ZINC000040242175 384130937 /nfs/dbraw/zinc/13/09/37/384130937.db2.gz YDZMQHIGBFWMLJ-LBPRGKRZSA-N 0 0 240.274 3.416 40 0 BGABRN Cc1ccc([C@H](O)c2ccc(F)c(F)c2)s1 ZINC000040242198 343399205 /nfs/dbraw/zinc/39/92/05/343399205.db2.gz KLDZPGMVYTXBSA-GFCCVEGCSA-N 0 0 240.274 3.416 40 0 BGABRN Cc1ccc([C@@H](O)c2ccc(F)c(F)c2)s1 ZINC000040242199 178869219 /nfs/dbraw/zinc/86/92/19/178869219.db2.gz KLDZPGMVYTXBSA-LBPRGKRZSA-N 0 0 240.274 3.416 40 0 BGABRN Cc1ccc([C@H](O)c2cccs2)s1 ZINC000040242336 178916862 /nfs/dbraw/zinc/91/68/62/178916862.db2.gz AMCZCIROJGXRSU-SNVBAGLBSA-N 0 0 210.323 3.200 40 0 BGABRN Cc1ccc([C@@H](O)c2cccs2)s1 ZINC000040242337 384129664 /nfs/dbraw/zinc/12/96/64/384129664.db2.gz AMCZCIROJGXRSU-JTQLQIEISA-N 0 0 210.323 3.200 40 0 BGABRN Cc1ccc([C@H](O)c2ccsc2)s1 ZINC000040242354 343398922 /nfs/dbraw/zinc/39/89/22/343398922.db2.gz UHOODPXGLJKXAL-SNVBAGLBSA-N 0 0 210.323 3.200 40 0 BGABRN Cc1ccc([C@@H](O)c2ccsc2)s1 ZINC000040242355 384131424 /nfs/dbraw/zinc/13/14/24/384131424.db2.gz UHOODPXGLJKXAL-JTQLQIEISA-N 0 0 210.323 3.200 40 0 BGABRN Cc1ccc([C@H](O)c2ccc(C)s2)o1 ZINC000040242356 178916812 /nfs/dbraw/zinc/91/68/12/178916812.db2.gz ABZDFPJRXMVEHR-NSHDSACASA-N 0 0 208.282 3.040 40 0 BGABRN Cc1ccc([C@@H](O)c2ccc(C)s2)o1 ZINC000040242357 384131296 /nfs/dbraw/zinc/13/12/96/384131296.db2.gz ABZDFPJRXMVEHR-LLVKDONJSA-N 0 0 208.282 3.040 40 0 BGABRN Cc1ccc([C@H](O)c2cccs2)c(C)c1 ZINC000040245960 178916672 /nfs/dbraw/zinc/91/66/72/178916672.db2.gz HJXOBBCYUKKXJN-ZDUSSCGKSA-N 0 0 218.321 3.447 40 0 BGABRN Cc1ccc([C@@H](O)c2cccs2)c(C)c1 ZINC000040245961 178869058 /nfs/dbraw/zinc/86/90/58/178869058.db2.gz HJXOBBCYUKKXJN-CYBMUJFWSA-N 0 0 218.321 3.447 40 0 BGABRN Cc1ccc([C@H](O)c2ccsc2)c(C)c1 ZINC000040245976 363145961 /nfs/dbraw/zinc/14/59/61/363145961.db2.gz OLZHGYRWFTUSSW-CYBMUJFWSA-N 0 0 218.321 3.447 40 0 BGABRN Cc1ccc([C@@H](O)c2ccsc2)c(C)c1 ZINC000040245977 388610536 /nfs/dbraw/zinc/61/05/36/388610536.db2.gz OLZHGYRWFTUSSW-ZDUSSCGKSA-N 0 0 218.321 3.447 40 0 BGABRN Cc1ccc([C@@H](O)c2ccc(C)cc2C)o1 ZINC000040245978 343398997 /nfs/dbraw/zinc/39/89/97/343398997.db2.gz VNABGXHMPVISJN-AWEZNQCLSA-N 0 0 216.280 3.287 40 0 BGABRN Cc1ccc([C@H](O)c2ccc(C)cc2C)o1 ZINC000040245979 384131527 /nfs/dbraw/zinc/13/15/27/384131527.db2.gz VNABGXHMPVISJN-CQSZACIVSA-N 0 0 216.280 3.287 40 0 BGABRN COc1ccc([C@H](O)c2cccs2)c(C)c1 ZINC000040246234 175193844 /nfs/dbraw/zinc/19/38/44/175193844.db2.gz XWUFAHXXXBQIQL-ZDUSSCGKSA-N 0 0 234.320 3.147 40 0 BGABRN COc1ccc([C@@H](O)c2cccs2)c(C)c1 ZINC000040246235 187601406 /nfs/dbraw/zinc/60/14/06/187601406.db2.gz XWUFAHXXXBQIQL-CYBMUJFWSA-N 0 0 234.320 3.147 40 0 BGABRN COc1ccc([C@@H](O)c2ccc(C)s2)c(C)c1 ZINC000040246248 343399077 /nfs/dbraw/zinc/39/90/77/343399077.db2.gz LDUYBSUMGBEFDQ-CQSZACIVSA-N 0 0 248.347 3.455 40 0 BGABRN COc1ccc([C@H](O)c2ccc(C)s2)c(C)c1 ZINC000040246249 343398969 /nfs/dbraw/zinc/39/89/69/343398969.db2.gz LDUYBSUMGBEFDQ-AWEZNQCLSA-N 0 0 248.347 3.455 40 0 BGABRN COc1ccc([C@H](O)c2ccsc2)c(C)c1 ZINC000040246256 175193822 /nfs/dbraw/zinc/19/38/22/175193822.db2.gz BBBDBDHURZZUOG-CYBMUJFWSA-N 0 0 234.320 3.147 40 0 BGABRN COc1ccc([C@@H](O)c2ccsc2)c(C)c1 ZINC000040246257 175182118 /nfs/dbraw/zinc/18/21/18/175182118.db2.gz BBBDBDHURZZUOG-ZDUSSCGKSA-N 0 0 234.320 3.147 40 0 BGABRN O[C@@H](c1cccs1)c1cc(F)cc(F)c1 ZINC000040247547 183228667 /nfs/dbraw/zinc/22/86/67/183228667.db2.gz ZUORCFAKYYHENT-LLVKDONJSA-N 0 0 226.247 3.108 40 0 BGABRN O[C@H](c1cccs1)c1cc(F)cc(F)c1 ZINC000040247548 183184656 /nfs/dbraw/zinc/18/46/56/183184656.db2.gz ZUORCFAKYYHENT-NSHDSACASA-N 0 0 226.247 3.108 40 0 BGABRN Cc1ccsc1[C@H](O)c1cccs1 ZINC000040247671 343399142 /nfs/dbraw/zinc/39/91/42/343399142.db2.gz UGJVJROGNIDUCU-SECBINFHSA-N 0 0 210.323 3.200 40 0 BGABRN Cc1ccsc1[C@@H](O)c1cccs1 ZINC000040247672 343399090 /nfs/dbraw/zinc/39/90/90/343399090.db2.gz UGJVJROGNIDUCU-VIFPVBQESA-N 0 0 210.323 3.200 40 0 BGABRN O[C@@H](c1ccc(F)cc1F)C1CCCC1 ZINC000040249046 183184666 /nfs/dbraw/zinc/18/46/66/183184666.db2.gz KLPJXVIJCXMVLE-GFCCVEGCSA-N 0 0 212.239 3.188 40 0 BGABRN O[C@H](c1ccc(F)cc1F)C1CCCC1 ZINC000040249047 183228362 /nfs/dbraw/zinc/22/83/62/183228362.db2.gz KLPJXVIJCXMVLE-LBPRGKRZSA-N 0 0 212.239 3.188 40 0 BGABRN O[C@H](c1ccsc1)c1ccc(F)c(F)c1 ZINC000040254700 183230134 /nfs/dbraw/zinc/23/01/34/183230134.db2.gz VIZIVFUQJJPSNB-NSHDSACASA-N 0 0 226.247 3.108 40 0 BGABRN O[C@@H](c1ccsc1)c1ccc(F)c(F)c1 ZINC000040254701 183186758 /nfs/dbraw/zinc/18/67/58/183186758.db2.gz VIZIVFUQJJPSNB-LLVKDONJSA-N 0 0 226.247 3.108 40 0 BGABRN CCc1ccc([C@H](O)c2ccsc2)cc1 ZINC000040255009 386184141 /nfs/dbraw/zinc/18/41/41/386184141.db2.gz GSZJPKWFMJTDHK-ZDUSSCGKSA-N 0 0 218.321 3.392 40 0 BGABRN CCc1ccc([C@@H](O)c2ccsc2)cc1 ZINC000040255011 171836397 /nfs/dbraw/zinc/83/63/97/171836397.db2.gz GSZJPKWFMJTDHK-CYBMUJFWSA-N 0 0 218.321 3.392 40 0 BGABRN CCc1ccc([C@H](O)c2ccc(C)o2)cc1 ZINC000040255013 384131553 /nfs/dbraw/zinc/13/15/53/384131553.db2.gz UZPODLMHHYKNJO-AWEZNQCLSA-N 0 0 216.280 3.232 40 0 BGABRN CCc1ccc([C@@H](O)c2ccc(C)o2)cc1 ZINC000040255015 384131459 /nfs/dbraw/zinc/13/14/59/384131459.db2.gz UZPODLMHHYKNJO-CQSZACIVSA-N 0 0 216.280 3.232 40 0 BGABRN CCCc1ccc([C@H](O)c2ccoc2)cc1 ZINC000040255863 343398985 /nfs/dbraw/zinc/39/89/85/343398985.db2.gz NYUJHJXMVCOANZ-AWEZNQCLSA-N 0 0 216.280 3.314 40 0 BGABRN CCCc1ccc([C@@H](O)c2ccoc2)cc1 ZINC000040255865 343399179 /nfs/dbraw/zinc/39/91/79/343399179.db2.gz NYUJHJXMVCOANZ-CQSZACIVSA-N 0 0 216.280 3.314 40 0 BGABRN CCCc1ccc([C@H](O)c2ccco2)cc1 ZINC000040255867 169575567 /nfs/dbraw/zinc/57/55/67/169575567.db2.gz RYCMBXHGGLMVAH-AWEZNQCLSA-N 0 0 216.280 3.314 40 0 BGABRN CCCc1ccc([C@@H](O)c2ccco2)cc1 ZINC000040255869 169574787 /nfs/dbraw/zinc/57/47/87/169574787.db2.gz RYCMBXHGGLMVAH-CQSZACIVSA-N 0 0 216.280 3.314 40 0 BGABRN O[C@H](c1ccoc1)c1ccc(Cl)s1 ZINC000040257951 183230487 /nfs/dbraw/zinc/23/04/87/183230487.db2.gz UFZZODUTLNRHBN-SECBINFHSA-N 0 0 214.673 3.076 40 0 BGABRN O[C@@H](c1ccoc1)c1ccc(Cl)s1 ZINC000040257952 183186796 /nfs/dbraw/zinc/18/67/96/183186796.db2.gz UFZZODUTLNRHBN-VIFPVBQESA-N 0 0 214.673 3.076 40 0 BGABRN Cc1ccc([C@H](O)c2ccc(Cl)s2)o1 ZINC000040257955 343399630 /nfs/dbraw/zinc/39/96/30/343399630.db2.gz FXTSBGKRQLWAFI-JTQLQIEISA-N 0 0 228.700 3.385 40 0 BGABRN Cc1ccc([C@@H](O)c2ccc(Cl)s2)o1 ZINC000040257956 178868782 /nfs/dbraw/zinc/86/87/82/178868782.db2.gz FXTSBGKRQLWAFI-SNVBAGLBSA-N 0 0 228.700 3.385 40 0 BGABRN CC(C)c1ccc([C@H](O)c2ccoc2)cc1 ZINC000040263907 167620959 /nfs/dbraw/zinc/62/09/59/167620959.db2.gz RYUSOHLIQLZIRS-AWEZNQCLSA-N 0 0 216.280 3.485 40 0 BGABRN CC(C)c1ccc([C@@H](O)c2ccoc2)cc1 ZINC000040263908 343399687 /nfs/dbraw/zinc/39/96/87/343399687.db2.gz RYUSOHLIQLZIRS-CQSZACIVSA-N 0 0 216.280 3.485 40 0 BGABRN CC(C)c1ccc([C@H](O)c2ccco2)cc1 ZINC000040263909 352594858 /nfs/dbraw/zinc/59/48/58/352594858.db2.gz UTRFJMMWUVDXGY-AWEZNQCLSA-N 0 0 216.280 3.485 40 0 BGABRN CC(C)c1ccc([C@@H](O)c2ccco2)cc1 ZINC000040263910 352594636 /nfs/dbraw/zinc/59/46/36/352594636.db2.gz UTRFJMMWUVDXGY-CQSZACIVSA-N 0 0 216.280 3.485 40 0 BGABRN COc1ccc(C)cc1[C@H](O)c1cccs1 ZINC000040264145 175082384 /nfs/dbraw/zinc/08/23/84/175082384.db2.gz HWDQHFNQRKONLU-ZDUSSCGKSA-N 0 0 234.320 3.147 40 0 BGABRN COc1ccc(C)cc1[C@@H](O)c1cccs1 ZINC000040264146 175080156 /nfs/dbraw/zinc/08/01/56/175080156.db2.gz HWDQHFNQRKONLU-CYBMUJFWSA-N 0 0 234.320 3.147 40 0 BGABRN COc1ccc(C)cc1[C@H](O)c1ccc(C)s1 ZINC000040264159 175082242 /nfs/dbraw/zinc/08/22/42/175082242.db2.gz SDGNNWHHJVPJOI-AWEZNQCLSA-N 0 0 248.347 3.455 40 0 BGABRN COc1ccc(C)cc1[C@@H](O)c1ccc(C)s1 ZINC000040264160 175080489 /nfs/dbraw/zinc/08/04/89/175080489.db2.gz SDGNNWHHJVPJOI-CQSZACIVSA-N 0 0 248.347 3.455 40 0 BGABRN COc1ccc(C)cc1[C@H](O)c1ccsc1 ZINC000040264167 175082490 /nfs/dbraw/zinc/08/24/90/175082490.db2.gz OWDZDCXMNVNBBR-CYBMUJFWSA-N 0 0 234.320 3.147 40 0 BGABRN COc1ccc(C)cc1[C@@H](O)c1ccsc1 ZINC000040264168 175080627 /nfs/dbraw/zinc/08/06/27/175080627.db2.gz OWDZDCXMNVNBBR-ZDUSSCGKSA-N 0 0 234.320 3.147 40 0 BGABRN Cc1cccc(-n2nc(C(C)(C)C)cc2N)c1C ZINC000040361385 179001548 /nfs/dbraw/zinc/00/15/48/179001548.db2.gz AQAHSUZLHDKXGL-UHFFFAOYSA-N 0 0 243.354 3.369 40 0 BGABRN CC[C@@H](C)n1c2ccc(Cl)cc2nc1CO ZINC000040407627 384151939 /nfs/dbraw/zinc/15/19/39/384151939.db2.gz MSOBEGNXFSPWDK-MRVPVSSYSA-N 0 0 238.718 3.153 40 0 BGABRN CC[C@H](C)n1c2ccc(Cl)cc2nc1CO ZINC000040407630 384150962 /nfs/dbraw/zinc/15/09/62/384150962.db2.gz MSOBEGNXFSPWDK-QMMMGPOBSA-N 0 0 238.718 3.153 40 0 BGABRN CC[C@@H](C)n1c2cc(Cl)ccc2nc1CO ZINC000040407633 170809339 /nfs/dbraw/zinc/80/93/39/170809339.db2.gz UYKUKZCDWFOJPG-MRVPVSSYSA-N 0 0 238.718 3.153 40 0 BGABRN CC[C@H](C)n1c2cc(Cl)ccc2nc1CO ZINC000040407637 384151191 /nfs/dbraw/zinc/15/11/91/384151191.db2.gz UYKUKZCDWFOJPG-QMMMGPOBSA-N 0 0 238.718 3.153 40 0 BGABRN CC(C)n1c2ccc(Cl)cc2nc1[C@@H](C)O ZINC000040417349 343402280 /nfs/dbraw/zinc/40/22/80/343402280.db2.gz WEKJVZAQRMGLIM-MRVPVSSYSA-N 0 0 238.718 3.324 40 0 BGABRN CC(C)n1c2ccc(Cl)cc2nc1[C@H](C)O ZINC000040417350 343402581 /nfs/dbraw/zinc/40/25/81/343402581.db2.gz WEKJVZAQRMGLIM-QMMMGPOBSA-N 0 0 238.718 3.324 40 0 BGABRN CC(C)n1c2cc(Cl)ccc2nc1[C@@H](C)O ZINC000040417351 343402589 /nfs/dbraw/zinc/40/25/89/343402589.db2.gz WLCNIFQHJVJMBP-MRVPVSSYSA-N 0 0 238.718 3.324 40 0 BGABRN CC(C)n1c2cc(Cl)ccc2nc1[C@H](C)O ZINC000040417352 343402485 /nfs/dbraw/zinc/40/24/85/343402485.db2.gz WLCNIFQHJVJMBP-QMMMGPOBSA-N 0 0 238.718 3.324 40 0 BGABRN CCCn1c2ccc(Cl)cc2nc1[C@@H](C)O ZINC000040417509 358633262 /nfs/dbraw/zinc/63/32/62/358633262.db2.gz CVILGHLPLTYCLI-MRVPVSSYSA-N 0 0 238.718 3.153 40 0 BGABRN CCCn1c2ccc(Cl)cc2nc1[C@H](C)O ZINC000040417510 358633399 /nfs/dbraw/zinc/63/33/99/358633399.db2.gz CVILGHLPLTYCLI-QMMMGPOBSA-N 0 0 238.718 3.153 40 0 BGABRN CCCn1c2cc(Cl)ccc2nc1[C@@H](C)O ZINC000040417511 343402307 /nfs/dbraw/zinc/40/23/07/343402307.db2.gz NMBPPNHOYLUOSM-MRVPVSSYSA-N 0 0 238.718 3.153 40 0 BGABRN CCCn1c2cc(Cl)ccc2nc1[C@H](C)O ZINC000040417512 343402501 /nfs/dbraw/zinc/40/25/01/343402501.db2.gz NMBPPNHOYLUOSM-QMMMGPOBSA-N 0 0 238.718 3.153 40 0 BGABRN Clc1cc(NCC2CCCCC2)ncn1 ZINC000040422354 343783982 /nfs/dbraw/zinc/78/39/82/343783982.db2.gz LDMVVAWYVCHXHL-UHFFFAOYSA-N 0 0 225.723 3.122 40 0 BGABRN Clc1cc(NC2CCCCCC2)ncn1 ZINC000040422389 343784007 /nfs/dbraw/zinc/78/40/07/343784007.db2.gz SHEUTLDMUBFEKW-UHFFFAOYSA-N 0 0 225.723 3.265 40 0 BGABRN Clc1cc(NCCCc2ccccc2)ncn1 ZINC000040422391 343783990 /nfs/dbraw/zinc/78/39/90/343783990.db2.gz RFBBRGKGGBIAPR-UHFFFAOYSA-N 0 0 247.729 3.175 40 0 BGABRN C[C@@H]1CCCC[C@@H]1Nc1cc(Cl)ncn1 ZINC000040422438 343783895 /nfs/dbraw/zinc/78/38/95/343783895.db2.gz BOVMENDMRDQMNO-BDAKNGLRSA-N 0 0 225.723 3.121 40 0 BGABRN C[C@H]1CCCC[C@@H]1Nc1cc(Cl)ncn1 ZINC000040422439 343784029 /nfs/dbraw/zinc/78/40/29/343784029.db2.gz BOVMENDMRDQMNO-IUCAKERBSA-N 0 0 225.723 3.121 40 0 BGABRN C[C@@H]1CCCC[C@H]1Nc1cc(Cl)ncn1 ZINC000040422440 343783915 /nfs/dbraw/zinc/78/39/15/343783915.db2.gz BOVMENDMRDQMNO-RKDXNWHRSA-N 0 0 225.723 3.121 40 0 BGABRN C[C@H]1CCCC[C@H]1Nc1cc(Cl)ncn1 ZINC000040422442 343783899 /nfs/dbraw/zinc/78/38/99/343783899.db2.gz BOVMENDMRDQMNO-DTWKUNHWSA-N 0 0 225.723 3.121 40 0 BGABRN O=C(OCc1ccc(F)cc1)c1ccccc1 ZINC000040425272 188129028 /nfs/dbraw/zinc/12/90/28/188129028.db2.gz DVTATUAZGVHURR-UHFFFAOYSA-N 0 0 230.238 3.183 40 0 BGABRN C[C@H](Nc1cc(Cl)ncn1)c1ccccc1 ZINC000040431914 176931134 /nfs/dbraw/zinc/93/11/34/176931134.db2.gz HLXQFVUPAUJHJI-VIFPVBQESA-N 0 0 233.702 3.303 40 0 BGABRN Clc1cc2ccc(Br)cc2nn1 ZINC000040434585 343403232 /nfs/dbraw/zinc/40/32/32/343403232.db2.gz UDNYTEVPMZLKJF-UHFFFAOYSA-N 0 0 243.491 3.046 40 0 BGABRN CC(C)(C)OC(=O)c1nc(C(C)(C)C)cs1 ZINC000040435375 350363013 /nfs/dbraw/zinc/36/30/13/350363013.db2.gz LSCIFEZASZDKDE-UHFFFAOYSA-N 0 0 241.356 3.396 40 0 BGABRN Cc1ccc(CC(=O)c2ccccc2)c(N)c1 ZINC000040448289 343403596 /nfs/dbraw/zinc/40/35/96/343403596.db2.gz PDBUECPSOSRSRQ-UHFFFAOYSA-N 0 0 225.291 3.003 40 0 BGABRN Fc1ccc2sc(Br)nc2c1 ZINC000040448741 180993316 /nfs/dbraw/zinc/99/33/16/180993316.db2.gz CRPBXAYZSUWBMX-UHFFFAOYSA-N 0 0 232.077 3.198 40 0 BGABRN Brc1ccnc2[nH]c(C3CC3)cc21 ZINC000040448787 166103240 /nfs/dbraw/zinc/10/32/40/166103240.db2.gz RIUXWEGBWYUUEF-UHFFFAOYSA-N 0 0 237.100 3.203 40 0 BGABRN Nc1cc(-c2ccccc2)cc(Cl)c1O ZINC000040538078 384574154 /nfs/dbraw/zinc/57/41/54/384574154.db2.gz UKZMUWXXHISLDM-UHFFFAOYSA-N 0 0 219.671 3.295 40 0 BGABRN Nc1cc(Cc2ccccc2)cc(Cl)c1O ZINC000040538080 342969460 /nfs/dbraw/zinc/96/94/60/342969460.db2.gz BNUQMEHRZXHFMO-UHFFFAOYSA-N 0 0 233.698 3.219 40 0 BGABRN Cc1c(Cl)c(N)c(O)c(Cl)c1Cl ZINC000040538082 342969150 /nfs/dbraw/zinc/96/91/50/342969150.db2.gz MJCKIYVFVPJBOT-UHFFFAOYSA-N 0 0 226.490 3.243 40 0 BGABRN Cc1c(N)cc(C(C)C)c(O)c1Br ZINC000040538089 342969344 /nfs/dbraw/zinc/96/93/44/342969344.db2.gz MWICDQHSRTWRDP-UHFFFAOYSA-N 0 0 244.132 3.169 40 0 BGABRN CN(C)C(=S)c1ccc(-c2ccccc2)o1 ZINC000040538091 172393933 /nfs/dbraw/zinc/39/39/33/172393933.db2.gz LVBNAVSJNVDXGR-UHFFFAOYSA-N 0 0 231.320 3.184 40 0 BGABRN NN=c1[nH]c2ccc(-c3ccccc3)cc2s1 ZINC000040538119 342969180 /nfs/dbraw/zinc/96/91/80/342969180.db2.gz JHYXTVQFXCPCQE-UHFFFAOYSA-N 0 0 241.319 3.249 40 0 BGABRN Cc1ccc(Oc2ccc(C=O)cn2)c(C)c1 ZINC000040538741 387783833 /nfs/dbraw/zinc/78/38/33/387783833.db2.gz SRMOCMRZDNESTR-UHFFFAOYSA-N 0 0 227.263 3.303 40 0 BGABRN c1ccc(Oc2nccc3ncccc32)cc1 ZINC000040539437 323409884 /nfs/dbraw/zinc/40/98/84/323409884.db2.gz AUMPBTPOOQETQK-UHFFFAOYSA-N 0 0 222.247 3.422 40 0 BGABRN CC1CCN(c2ccc3nc(N)sc3c2)CC1 ZINC000040541997 132296143 /nfs/dbraw/zinc/29/61/43/132296143.db2.gz UHWHIQFLRXCTBV-UHFFFAOYSA-N 0 0 247.367 3.115 40 0 BGABRN COC(=O)c1cccc2c(Cl)cccc12 ZINC000040545747 384589340 /nfs/dbraw/zinc/58/93/40/384589340.db2.gz MXUGBZRTOXOVNH-UHFFFAOYSA-N 0 0 220.655 3.280 40 0 BGABRN Cc1cc(Br)cc(C(C)C)c1N ZINC000040571431 358993920 /nfs/dbraw/zinc/99/39/20/358993920.db2.gz XKTRKTMBDOICQL-UHFFFAOYSA-N 0 0 228.133 3.463 40 0 BGABRN COc1cc(C)cc(Br)c1Cl ZINC000040571444 187264449 /nfs/dbraw/zinc/26/44/49/187264449.db2.gz UQHDAWXOEHBLTD-UHFFFAOYSA-N 0 0 235.508 3.420 40 0 BGABRN COc1cc(Br)c(C)cc1Cl ZINC000040571456 384157417 /nfs/dbraw/zinc/15/74/17/384157417.db2.gz DQDGGESGQDCTGD-UHFFFAOYSA-N 0 0 235.508 3.420 40 0 BGABRN O=C(c1c(F)cccc1Cl)C(F)(F)F ZINC000040571479 343407457 /nfs/dbraw/zinc/40/74/57/343407457.db2.gz GQIZNXYVYPNMDC-UHFFFAOYSA-N 0 0 226.556 3.224 40 0 BGABRN Cc1cc(Br)c(Cl)c(C)c1N ZINC000040571843 343407273 /nfs/dbraw/zinc/40/72/73/343407273.db2.gz XALPPTKYIOVHII-UHFFFAOYSA-N 0 0 234.524 3.302 40 0 BGABRN O=C(c1c(Cl)ccc(F)c1F)C(F)(F)F ZINC000040571867 182644891 /nfs/dbraw/zinc/64/48/91/182644891.db2.gz IWHWOSKKZQCGGV-UHFFFAOYSA-N 0 0 244.546 3.363 40 0 BGABRN O=C(c1c(F)ccc(Cl)c1F)C(F)(F)F ZINC000040571889 344100481 /nfs/dbraw/zinc/10/04/81/344100481.db2.gz PUQQCGUFKLKOLU-UHFFFAOYSA-N 0 0 244.546 3.363 40 0 BGABRN O=C(c1c(F)ccc(F)c1Cl)C(F)(F)F ZINC000040571904 344100446 /nfs/dbraw/zinc/10/04/46/344100446.db2.gz OVZTZVXAFKOKLY-UHFFFAOYSA-N 0 0 244.546 3.363 40 0 BGABRN O=C(c1c(F)cc(Cl)cc1F)C(F)(F)F ZINC000040571931 182646019 /nfs/dbraw/zinc/64/60/19/182646019.db2.gz JUUNDHAGUIRDDJ-UHFFFAOYSA-N 0 0 244.546 3.363 40 0 BGABRN COc1c(Cl)ccc(F)c1Br ZINC000040571985 174930067 /nfs/dbraw/zinc/93/00/67/174930067.db2.gz BPXMFYGMPLYSFZ-UHFFFAOYSA-N 0 0 239.471 3.250 40 0 BGABRN Cc1cc(Cl)nc(Cc2cccc(F)c2)n1 ZINC000040677490 178071783 /nfs/dbraw/zinc/07/17/83/178071783.db2.gz RDSSLHPPKWLEEC-UHFFFAOYSA-N 0 0 236.677 3.168 40 0 BGABRN Fc1cccc(NCc2ccc(Cl)cc2)n1 ZINC000040711848 181001834 /nfs/dbraw/zinc/00/18/34/181001834.db2.gz LCNKPVMFUNKRKC-UHFFFAOYSA-N 0 0 236.677 3.486 40 0 BGABRN CCCc1nc2c(s1)c1ccccc1nc2N ZINC000040843022 169594499 /nfs/dbraw/zinc/59/44/99/169594499.db2.gz NFYMGJSUKCDVJR-UHFFFAOYSA-N 0 0 243.335 3.379 40 0 in-vitro BGABRN CC(C)n1cc(C=O)c(-c2cccs2)n1 ZINC000040926288 386237854 /nfs/dbraw/zinc/23/78/54/386237854.db2.gz CBJZKBFZQQNQNA-UHFFFAOYSA-N 0 0 220.297 3.005 40 0 BGABRN Nc1cc(-c2ccccc2)nn1C1CCCC1 ZINC000040927916 343784013 /nfs/dbraw/zinc/78/40/13/343784013.db2.gz QRIOGLRBWKOLSU-UHFFFAOYSA-N 0 0 227.311 3.247 40 0 BGABRN Nc1cc(-c2cccs2)nn1C1CCCC1 ZINC000040927936 343784014 /nfs/dbraw/zinc/78/40/14/343784014.db2.gz GMNWOTDGQXVAHB-UHFFFAOYSA-N 0 0 233.340 3.309 40 0 BGABRN COc1ccccc1-c1cn2ccccc2n1 ZINC000040965335 175310082 /nfs/dbraw/zinc/31/00/82/175310082.db2.gz VCVQVDCXGFZLTA-UHFFFAOYSA-N 0 0 224.263 3.010 40 0 BGABRN O=C(OCc1ccccc1F)c1ccccc1 ZINC000040975521 344412431 /nfs/dbraw/zinc/41/24/31/344412431.db2.gz LNSLNEYGHIUFQC-UHFFFAOYSA-N 0 0 230.238 3.183 40 0 BGABRN O=C(OCc1cccc(F)c1)c1ccccc1 ZINC000040975683 188149728 /nfs/dbraw/zinc/14/97/28/188149728.db2.gz SOXMVJFDVWBBTL-UHFFFAOYSA-N 0 0 230.238 3.183 40 0 BGABRN Cc1cccc2nc(-c3ccc(F)cc3)cn21 ZINC000040980477 179228686 /nfs/dbraw/zinc/22/86/86/179228686.db2.gz ATTAWEWDXGTENH-UHFFFAOYSA-N 0 0 226.254 3.449 40 0 BGABRN CC(C)(C)NC(=O)CCc1ccc(Cl)cc1 ZINC000040995047 343411637 /nfs/dbraw/zinc/41/16/37/343411637.db2.gz ADZHXJDGDARNPJ-UHFFFAOYSA-N 0 0 239.746 3.187 40 0 BGABRN CCCCNC(=O)CCc1ccc(Cl)cc1 ZINC000040995217 384171420 /nfs/dbraw/zinc/17/14/20/384171420.db2.gz LHYZEWGYOPJBSU-UHFFFAOYSA-N 0 0 239.746 3.189 40 0 BGABRN CCCOC(=O)c1cc(N)c(Cl)c(Cl)c1 ZINC000041046572 169300248 /nfs/dbraw/zinc/30/02/48/169300248.db2.gz CSEGSERCNYSHQV-UHFFFAOYSA-N 0 0 248.109 3.142 40 0 BGABRN CC(C)OC(=O)c1cc(N)c(Cl)c(Cl)c1 ZINC000041046600 167171255 /nfs/dbraw/zinc/17/12/55/167171255.db2.gz HRCZJRIFZSCOMH-UHFFFAOYSA-N 0 0 248.109 3.141 40 0 BGABRN COc1ccc(NCC(C)(C)C)cc1OC ZINC000041051092 175150227 /nfs/dbraw/zinc/15/02/27/175150227.db2.gz VGJFBKJDEQDVND-UHFFFAOYSA-N 0 0 223.316 3.162 40 0 BGABRN CN(C)C(=O)c1cccc2c(Cl)cccc12 ZINC000041127277 172392047 /nfs/dbraw/zinc/39/20/47/172392047.db2.gz FMFUKVCJQFVNFO-UHFFFAOYSA-N 0 0 233.698 3.195 40 0 BGABRN COc1cccc(NCC2CCCC2)c1 ZINC000041213779 175278295 /nfs/dbraw/zinc/27/82/95/175278295.db2.gz VGMGWKQDFMMJTI-UHFFFAOYSA-N 0 0 205.301 3.297 40 0 BGABRN COc1ccc(NCC2CCCC2)cc1 ZINC000041213781 175150788 /nfs/dbraw/zinc/15/07/88/175150788.db2.gz FWABXEWWSGSPEY-UHFFFAOYSA-N 0 0 205.301 3.297 40 0 BGABRN O=C1CCCC[C@H]1Cc1ccccc1F ZINC000041214713 363184609 /nfs/dbraw/zinc/18/46/09/363184609.db2.gz QIFXVZVHJLBPNX-NSHDSACASA-N 0 0 206.260 3.128 40 0 BGABRN O=C1CCCC[C@@H]1Cc1ccccc1F ZINC000041214714 363185271 /nfs/dbraw/zinc/18/52/71/363185271.db2.gz QIFXVZVHJLBPNX-LLVKDONJSA-N 0 0 206.260 3.128 40 0 BGABRN CCCCOc1ccc(C(C)=O)cc1C ZINC000041215036 343319893 /nfs/dbraw/zinc/31/98/93/343319893.db2.gz JFPSDQKIDROJSD-UHFFFAOYSA-N 0 0 206.285 3.377 40 0 BGABRN O[C@@H](c1ccccc1F)C1CCCCC1 ZINC000041217473 183186142 /nfs/dbraw/zinc/18/61/42/183186142.db2.gz FASHLLGKVJYYDH-CYBMUJFWSA-N 0 0 208.276 3.439 40 0 BGABRN O[C@H](c1ccccc1F)C1CCCCC1 ZINC000041217475 183229503 /nfs/dbraw/zinc/22/95/03/183229503.db2.gz FASHLLGKVJYYDH-ZDUSSCGKSA-N 0 0 208.276 3.439 40 0 BGABRN CCCCOc1ccc([C@@H](C)O)cc1C ZINC000041217861 188503861 /nfs/dbraw/zinc/50/38/61/188503861.db2.gz AZKFACNHMYIVLE-LLVKDONJSA-N 0 0 208.301 3.227 40 0 BGABRN CCCCOc1ccc([C@H](C)O)cc1C ZINC000041217863 343320451 /nfs/dbraw/zinc/32/04/51/343320451.db2.gz AZKFACNHMYIVLE-NSHDSACASA-N 0 0 208.301 3.227 40 0 BGABRN O[C@H](c1ccco1)c1cccc(Cl)c1 ZINC000041218118 183186165 /nfs/dbraw/zinc/18/61/65/183186165.db2.gz FHOQVVSVBRRGBP-NSHDSACASA-N 0 0 208.644 3.015 40 0 BGABRN O[C@@H](c1ccco1)c1cccc(Cl)c1 ZINC000041218120 183229254 /nfs/dbraw/zinc/22/92/54/183229254.db2.gz FHOQVVSVBRRGBP-LLVKDONJSA-N 0 0 208.644 3.015 40 0 BGABRN O[C@@H](c1cc(F)cc(F)c1)C1CCCC1 ZINC000041226203 183184935 /nfs/dbraw/zinc/18/49/35/183184935.db2.gz WKEAMUBUGYGVFH-GFCCVEGCSA-N 0 0 212.239 3.188 40 0 BGABRN O[C@H](c1cc(F)cc(F)c1)C1CCCC1 ZINC000041226205 183228232 /nfs/dbraw/zinc/22/82/32/183228232.db2.gz WKEAMUBUGYGVFH-LBPRGKRZSA-N 0 0 212.239 3.188 40 0 BGABRN CC[C@H](C(=O)OC)c1ccc(Cl)cc1 ZINC000041226488 171241829 /nfs/dbraw/zinc/24/18/29/171241829.db2.gz OOWAFFSDXOQBAJ-JTQLQIEISA-N 0 0 212.676 3.007 40 0 BGABRN CC[C@@H](C(=O)OC)c1ccc(Cl)cc1 ZINC000041226490 170672700 /nfs/dbraw/zinc/67/27/00/170672700.db2.gz OOWAFFSDXOQBAJ-SNVBAGLBSA-N 0 0 212.676 3.007 40 0 BGABRN CCCOc1ccc(Cl)cc1[C@@H](C)O ZINC000041227949 169319351 /nfs/dbraw/zinc/31/93/51/169319351.db2.gz DYLWZCQLPKZCSV-MRVPVSSYSA-N 0 0 214.692 3.182 40 0 BGABRN CCCOc1ccc(Cl)cc1[C@H](C)O ZINC000041227951 169319598 /nfs/dbraw/zinc/31/95/98/169319598.db2.gz DYLWZCQLPKZCSV-QMMMGPOBSA-N 0 0 214.692 3.182 40 0 BGABRN CCCOc1ccc([C@@H](C)O)cc1Cl ZINC000041227971 169320824 /nfs/dbraw/zinc/32/08/24/169320824.db2.gz APILCQRYTZKHML-MRVPVSSYSA-N 0 0 214.692 3.182 40 0 BGABRN CCCOc1ccc([C@H](C)O)cc1Cl ZINC000041227973 169322613 /nfs/dbraw/zinc/32/26/13/169322613.db2.gz APILCQRYTZKHML-QMMMGPOBSA-N 0 0 214.692 3.182 40 0 BGABRN Cc1cccc(-c2c(N)n[nH]c2C(C)C)c1 ZINC000041228478 343417310 /nfs/dbraw/zinc/41/73/10/343417310.db2.gz ZUMWGAOSZJOSNE-UHFFFAOYSA-N 0 0 215.300 3.091 40 0 BGABRN Cc1ccc(-c2c(N)n[nH]c2C(C)C)cc1 ZINC000041228482 178317905 /nfs/dbraw/zinc/31/79/05/178317905.db2.gz NPGNJBOQCYESRJ-UHFFFAOYSA-N 0 0 215.300 3.091 40 0 BGABRN Cc1cccc(-c2c(N)n[nH]c2CC(C)C)c1 ZINC000041251700 343417764 /nfs/dbraw/zinc/41/77/64/343417764.db2.gz VBULNDIIPZWISQ-UHFFFAOYSA-N 0 0 229.327 3.166 40 0 BGABRN Cc1ccc(-c2c(N)n[nH]c2CC(C)C)cc1 ZINC000041251704 178317337 /nfs/dbraw/zinc/31/73/37/178317337.db2.gz UFSTUGNRLIOABM-UHFFFAOYSA-N 0 0 229.327 3.166 40 0 BGABRN O=C(c1ccc(O)cc1)c1ccccc1Cl ZINC000041260117 343417889 /nfs/dbraw/zinc/41/78/89/343417889.db2.gz BFFHEHNJSNFLRF-UHFFFAOYSA-N 0 0 232.666 3.277 40 0 in-vitro BGABRN Nc1n[nH]c(C2CC2)c1-c1ccccc1Cl ZINC000041262147 343417671 /nfs/dbraw/zinc/41/76/71/343417671.db2.gz YEBJKBHFSAWLPB-UHFFFAOYSA-N 0 0 233.702 3.190 40 0 BGABRN CC(C)c1[nH]nc(N)c1-c1ccccc1Cl ZINC000041268612 343417744 /nfs/dbraw/zinc/41/77/44/343417744.db2.gz UWTKWYONWXJHQQ-UHFFFAOYSA-N 0 0 235.718 3.436 40 0 BGABRN OCc1cc(-c2cccs2)nc2ccccc12 ZINC000041285130 183160587 /nfs/dbraw/zinc/16/05/87/183160587.db2.gz OLVBVJSVYPNEFK-UHFFFAOYSA-N 0 0 241.315 3.456 40 0 BGABRN Cc1[nH]nc(N)c1-c1ccc(Cl)c(Cl)c1 ZINC000041286240 358282332 /nfs/dbraw/zinc/28/23/32/358282332.db2.gz ZMBGAELSODJIRD-UHFFFAOYSA-N 0 0 242.109 3.274 40 0 BGABRN CCC(CC)NC(=O)Cc1ccccc1Cl ZINC000041295477 168378487 /nfs/dbraw/zinc/37/84/87/168378487.db2.gz HNQKHZCDDIOOJN-UHFFFAOYSA-N 0 0 239.746 3.187 40 0 BGABRN CCCCCNC(=O)C1(c2ccccc2)CC1 ZINC000041510112 343420969 /nfs/dbraw/zinc/42/09/69/343420969.db2.gz ASSOTUAELDXQRT-UHFFFAOYSA-N 0 0 231.339 3.025 40 0 BGABRN Cc1cc2nc(-c3ccccc3)oc2c(N)c1 ZINC000041568890 178103344 /nfs/dbraw/zinc/10/33/44/178103344.db2.gz IMVBZSKSJKJNAV-UHFFFAOYSA-N 0 0 224.263 3.385 40 0 BGABRN Cc1cc2nc(Cc3ccccc3)oc2c(N)c1 ZINC000041568972 178104748 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/nfs/dbraw/zinc/08/47/08/385084708.db2.gz IFMRDOJBTWHPFH-UHFFFAOYSA-N 0 0 249.697 3.094 40 0 BGABRN CCOc1ccc(-c2cccc(=O)[nH]2)c(Cl)c1 ZINC000065339540 385083982 /nfs/dbraw/zinc/08/39/82/385083982.db2.gz XFMSJEVCAAAKRQ-UHFFFAOYSA-N 0 0 249.697 3.094 40 0 BGABRN Cc1cccc(-c2ccc(O)c(C=O)c2)c1C ZINC000065341779 385100035 /nfs/dbraw/zinc/10/00/35/385100035.db2.gz BFAIHYWXELCSGX-UHFFFAOYSA-N 0 0 226.275 3.489 40 0 BGABRN CCc1ccc(-c2ccc(O)c(C=O)c2)cc1 ZINC000065341785 385098963 /nfs/dbraw/zinc/09/89/63/385098963.db2.gz HJVRBIFZCSMSQJ-UHFFFAOYSA-N 0 0 226.275 3.434 40 0 BGABRN Cc1ccc(-c2ccc(O)c(C=O)c2)c(C)c1 ZINC000065341788 178325654 /nfs/dbraw/zinc/32/56/54/178325654.db2.gz KXLQKECTCWDNGK-UHFFFAOYSA-N 0 0 226.275 3.489 40 0 BGABRN Cc1cc(C)cc(-c2ccc(O)c(C=O)c2)c1 ZINC000065341791 385099807 /nfs/dbraw/zinc/09/98/07/385099807.db2.gz WFLVPLYBHUXMGY-UHFFFAOYSA-N 0 0 226.275 3.489 40 0 BGABRN Cc1ccc(-c2ccc(O)c(C=O)c2)c(F)c1 ZINC000065341809 178324947 /nfs/dbraw/zinc/32/49/47/178324947.db2.gz QDQORVOTZUCQMG-UHFFFAOYSA-N 0 0 230.238 3.319 40 0 BGABRN Cc1ccc(F)c(-c2ccc(O)c(C=O)c2)c1 ZINC000065341812 385096037 /nfs/dbraw/zinc/09/60/37/385096037.db2.gz UKTQCSCPACAXJK-UHFFFAOYSA-N 0 0 230.238 3.319 40 0 BGABRN Cc1ccc(-c2ccc(O)c(C=O)c2)cc1F ZINC000065341818 178325836 /nfs/dbraw/zinc/32/58/36/178325836.db2.gz TYHLUSIDMLDXAU-UHFFFAOYSA-N 0 0 230.238 3.319 40 0 BGABRN Cc1cc(-c2ccc(O)c(C=O)c2)ccc1F ZINC000065341821 385094635 /nfs/dbraw/zinc/09/46/35/385094635.db2.gz AZGDPIQJPACRFU-UHFFFAOYSA-N 0 0 230.238 3.319 40 0 BGABRN Cc1ccc(F)cc1-c1ccc(O)c(C=O)c1 ZINC000065341824 385094520 /nfs/dbraw/zinc/09/45/20/385094520.db2.gz GQZQNOYOHNSIMP-UHFFFAOYSA-N 0 0 230.238 3.319 40 0 BGABRN O=Cc1cc(-c2ccc(F)cc2F)ccc1O ZINC000065341849 385095634 /nfs/dbraw/zinc/09/56/34/385095634.db2.gz QPNOPMDDTQEIIG-UHFFFAOYSA-N 0 0 234.201 3.150 40 0 BGABRN O=Cc1cc(-c2ccc(F)c(F)c2)ccc1O ZINC000065341852 385095643 /nfs/dbraw/zinc/09/56/43/385095643.db2.gz ALPKTYLIYCRWIA-UHFFFAOYSA-N 0 0 234.201 3.150 40 0 BGABRN O=Cc1cc(-c2cc(F)cc(F)c2)ccc1O ZINC000065341855 385095104 /nfs/dbraw/zinc/09/51/04/385095104.db2.gz YZAVZGLOTCSVJX-UHFFFAOYSA-N 0 0 234.201 3.150 40 0 BGABRN O=Cc1cc(-c2cccc(F)c2F)ccc1O ZINC000065341858 385094923 /nfs/dbraw/zinc/09/49/23/385094923.db2.gz AMOKZVNBUSQOPF-UHFFFAOYSA-N 0 0 234.201 3.150 40 0 BGABRN O=Cc1cc(-c2c(F)cccc2F)ccc1O ZINC000065341861 182861327 /nfs/dbraw/zinc/86/13/27/182861327.db2.gz FRNMFGYIEMPVIU-UHFFFAOYSA-N 0 0 234.201 3.150 40 0 BGABRN O=Cc1cc(-c2cc(F)ccc2F)ccc1O ZINC000065341864 385096588 /nfs/dbraw/zinc/09/65/88/385096588.db2.gz WXXMNNBMJQENSQ-UHFFFAOYSA-N 0 0 234.201 3.150 40 0 BGABRN CC(=O)c1cccc(-c2ccc(O)c(C=O)c2)c1 ZINC000065341867 385095298 /nfs/dbraw/zinc/09/52/98/385095298.db2.gz SIUXQJHACIIVMO-UHFFFAOYSA-N 0 0 240.258 3.074 40 0 BGABRN CC(=O)c1ccc(-c2ccc(O)c(C=O)c2)cc1 ZINC000065341870 385095362 /nfs/dbraw/zinc/09/53/62/385095362.db2.gz HCKULMSPZGSIAA-UHFFFAOYSA-N 0 0 240.258 3.074 40 0 BGABRN COc1ccc(C)cc1-c1ccc(O)c(C=O)c1 ZINC000065341889 175072434 /nfs/dbraw/zinc/07/24/34/175072434.db2.gz ZDXOXQUTYJUCQB-UHFFFAOYSA-N 0 0 242.274 3.189 40 0 BGABRN COc1ccc(-c2ccc(O)c(C=O)c2)c(C)c1 ZINC000065341892 175034039 /nfs/dbraw/zinc/03/40/39/175034039.db2.gz KLQMEDQFNREGIS-UHFFFAOYSA-N 0 0 242.274 3.189 40 0 BGABRN COc1ccc(-c2ccc(O)c(C=O)c2)cc1C ZINC000065341895 175034013 /nfs/dbraw/zinc/03/40/13/175034013.db2.gz MBSXPMFJWZHRBW-UHFFFAOYSA-N 0 0 242.274 3.189 40 0 BGABRN COc1cccc(-c2ccc(O)c(C=O)c2)c1F ZINC000065341911 175234307 /nfs/dbraw/zinc/23/43/07/175234307.db2.gz ALVVITAAHIECLR-UHFFFAOYSA-N 0 0 246.237 3.019 40 0 BGABRN COc1ccc(-c2ccc(O)c(C=O)c2)c(F)c1 ZINC000065341914 175034577 /nfs/dbraw/zinc/03/45/77/175034577.db2.gz OVCQBCNOHSTCJT-UHFFFAOYSA-N 0 0 246.237 3.019 40 0 BGABRN COc1ccc(F)cc1-c1ccc(O)c(C=O)c1 ZINC000065341925 175127426 /nfs/dbraw/zinc/12/74/26/175127426.db2.gz GCIQPYDFWHRVJN-UHFFFAOYSA-N 0 0 246.237 3.019 40 0 BGABRN Cc1ccc(C(=O)Nc2cc(Cl)ccn2)cc1 ZINC000066032898 385630417 /nfs/dbraw/zinc/63/04/17/385630417.db2.gz ZYXAPQLCVDNKQR-UHFFFAOYSA-N 0 0 246.697 3.296 40 0 BGABRN Clc1ccc(-c2cn3ccncc3n2)cc1 ZINC000066054759 388680963 /nfs/dbraw/zinc/68/09/63/388680963.db2.gz XMKDGQKMYZJLHM-UHFFFAOYSA-N 0 0 229.670 3.050 40 0 BGABRN CCOC(=O)c1cc2c(ccc(Cl)c2F)[nH]1 ZINC000066054974 170293077 /nfs/dbraw/zinc/29/30/77/170293077.db2.gz WQINJRZUYBEIPG-UHFFFAOYSA-N 0 0 241.649 3.137 40 0 BGABRN Cc1cc(C)cc(-n2ncc3c2CCCC3=O)c1 ZINC000066055194 177890995 /nfs/dbraw/zinc/89/09/95/177890995.db2.gz YJXJHTWNOUETNG-UHFFFAOYSA-N 0 0 240.306 3.008 40 0 BGABRN CCCCCOc1ccc(C)cc1C=O ZINC000066153058 383850691 /nfs/dbraw/zinc/85/06/91/383850691.db2.gz UXNSEWULMKADQK-UHFFFAOYSA-N 0 0 206.285 3.377 40 0 BGABRN Cc1ccc(OCCC(C)C)c(C=O)c1 ZINC000066153060 383850116 /nfs/dbraw/zinc/85/01/16/383850116.db2.gz OZZFYQGMULZNII-UHFFFAOYSA-N 0 0 206.285 3.232 40 0 BGABRN CCCCOc1c(C)cc(C)cc1C=O ZINC000066153180 343853660 /nfs/dbraw/zinc/85/36/60/343853660.db2.gz NDZQDVHWYYHHAF-UHFFFAOYSA-N 0 0 206.285 3.295 40 0 BGABRN Cc1cc(C)c(OCC(C)C)c(C=O)c1 ZINC000066153184 383851071 /nfs/dbraw/zinc/85/10/71/383851071.db2.gz JXECXCGGTZXHLX-UHFFFAOYSA-N 0 0 206.285 3.151 40 0 BGABRN Brc1cccc2nscc21 ZINC000066308926 166102072 /nfs/dbraw/zinc/10/20/72/166102072.db2.gz AELWJALNBCCSLX-UHFFFAOYSA-N 0 0 214.087 3.059 40 0 BGABRN Brc1ccc2c(c1)C=CCC2 ZINC000066312930 166100156 /nfs/dbraw/zinc/10/01/56/166100156.db2.gz LOKQHPNLNHXWSQ-UHFFFAOYSA-N 0 0 209.086 3.409 40 0 BGABRN Fc1ccc(Cl)c(Br)c1F ZINC000066318884 398039972 /nfs/dbraw/zinc/03/99/72/398039972.db2.gz MWGRISBCIIDKSD-UHFFFAOYSA-N 0 0 227.435 3.381 40 0 BGABRN Fc1ccc(F)c(Br)c1Cl ZINC000066318935 398091091 /nfs/dbraw/zinc/09/10/91/398091091.db2.gz WDSQBLDNVHUJRA-UHFFFAOYSA-N 0 0 227.435 3.381 40 0 BGABRN Cc1c(F)ccc(F)c1Br ZINC000066318955 398039982 /nfs/dbraw/zinc/03/99/82/398039982.db2.gz AAHSKQLPLMAVDC-UHFFFAOYSA-N 0 0 207.017 3.036 40 0 BGABRN CC(C)Oc1cc(C=O)cc(OC(C)C)c1 ZINC000066325807 167284153 /nfs/dbraw/zinc/28/41/53/167284153.db2.gz RVJSOGIYAICWMA-UHFFFAOYSA-N 0 0 222.284 3.074 40 0 BGABRN CC(=O)c1cc(Cl)c(Br)s1 ZINC000066338614 166445426 /nfs/dbraw/zinc/44/54/26/166445426.db2.gz FSZXWJHCTQQQGZ-UHFFFAOYSA-N 0 0 239.521 3.367 40 0 BGABRN CC(C)(C)c1cc2cc(N)cc(F)c2[nH]1 ZINC000066339024 188129672 /nfs/dbraw/zinc/12/96/72/188129672.db2.gz KTLSWZVKSGUACG-UHFFFAOYSA-N 0 0 206.264 3.187 40 0 BGABRN Brc1cc2cnccc2s1 ZINC000066347849 166096394 /nfs/dbraw/zinc/09/63/94/166096394.db2.gz VIKVIIMLBSNVHM-UHFFFAOYSA-N 0 0 214.087 3.059 40 0 BGABRN CC(C)c1cnn2c1nc(Cl)cc2Cl ZINC000066354268 383861199 /nfs/dbraw/zinc/86/11/99/383861199.db2.gz VAAJGCDAYQIYPO-UHFFFAOYSA-N 0 0 230.098 3.160 40 0 BGABRN Clc1ncnc2[nH]cc(-c3ccccc3)c21 ZINC000067172986 383912244 /nfs/dbraw/zinc/91/22/44/383912244.db2.gz YDDOENFAKYOBJS-UHFFFAOYSA-N 0 0 229.670 3.278 40 0 BGABRN CCCCCNC(=O)Cc1cccc(Cl)c1 ZINC000067785634 383948013 /nfs/dbraw/zinc/94/80/13/383948013.db2.gz JYRQCLODKQTJJZ-UHFFFAOYSA-N 0 0 239.746 3.189 40 0 BGABRN CC(C)CCNC(=O)Cc1cccc(Cl)c1 ZINC000067787434 383946238 /nfs/dbraw/zinc/94/62/38/383946238.db2.gz XPWGARKQNGNUDL-UHFFFAOYSA-N 0 0 239.746 3.045 40 0 BGABRN CC(C)[C@@H](C)NC(=O)Cc1cccc(Cl)c1 ZINC000067790404 167375511 /nfs/dbraw/zinc/37/55/11/167375511.db2.gz DEHDJOHEGQNSFM-SNVBAGLBSA-N 0 0 239.746 3.043 40 0 BGABRN CC(C)[C@H](C)NC(=O)Cc1cccc(Cl)c1 ZINC000067790409 383947054 /nfs/dbraw/zinc/94/70/54/383947054.db2.gz DEHDJOHEGQNSFM-JTQLQIEISA-N 0 0 239.746 3.043 40 0 BGABRN Nc1cc(Cl)cc(Br)c1Cl ZINC000067799963 398039991 /nfs/dbraw/zinc/03/99/91/398039991.db2.gz ZEQKZRGDHYMUHS-UHFFFAOYSA-N 0 0 240.915 3.338 40 0 BGABRN O=Cc1c(F)c(Cl)cc(F)c1Cl ZINC000067800178 383913763 /nfs/dbraw/zinc/91/37/63/383913763.db2.gz LZDANQRZSCJYMT-UHFFFAOYSA-N 0 0 210.994 3.084 40 0 BGABRN O=Cc1c(F)c(F)cc(Cl)c1Cl ZINC000067800192 383912855 /nfs/dbraw/zinc/91/28/55/383912855.db2.gz SWHLYUPJNKOLNI-UHFFFAOYSA-N 0 0 210.994 3.084 40 0 BGABRN Nc1cccc(F)c1OC1CCCCC1 ZINC000067800906 387855186 /nfs/dbraw/zinc/85/51/86/387855186.db2.gz KMZUJDVVWIVJHH-UHFFFAOYSA-N 0 0 209.264 3.119 40 0 BGABRN Fc1cnc(Br)cc1C(F)(F)F ZINC000067802794 181016698 /nfs/dbraw/zinc/01/66/98/181016698.db2.gz CFKUMEAWTPZERA-UHFFFAOYSA-N 0 0 243.985 3.002 40 0 BGABRN Fc1cncc(Br)c1C(F)(F)F ZINC000067802795 181019784 /nfs/dbraw/zinc/01/97/84/181019784.db2.gz AIOCPXGMKDNVBZ-UHFFFAOYSA-N 0 0 243.985 3.002 40 0 BGABRN Cc1c(Cl)c(Br)ccc1C=O ZINC000067802809 177577873 /nfs/dbraw/zinc/57/78/73/177577873.db2.gz RWHAUUYYMOTLNP-UHFFFAOYSA-N 0 0 233.492 3.223 40 0 BGABRN CC(C)c1cc(Br)ccc1C=O ZINC000067802829 388407303 /nfs/dbraw/zinc/40/73/03/388407303.db2.gz DFXITAWUSFVYAL-UHFFFAOYSA-N 0 0 227.101 3.385 40 0 BGABRN Cc1cccc(C)c1-c1cccc(CO)c1 ZINC000067803000 179028466 /nfs/dbraw/zinc/02/84/66/179028466.db2.gz RSMBYAMKNAFCBM-UHFFFAOYSA-N 0 0 212.292 3.463 40 0 BGABRN CSc1ccccc1NC(=O)C(C)(C)C ZINC000068232493 383982017 /nfs/dbraw/zinc/98/20/17/383982017.db2.gz VXHHLWMZOSHXNY-UHFFFAOYSA-N 0 0 223.341 3.393 40 0 BGABRN O=C(CCc1ccccc1)NCC1CCCCC1 ZINC000068324517 181930757 /nfs/dbraw/zinc/93/07/57/181930757.db2.gz JFRJMIPZYFWXPH-UHFFFAOYSA-N 0 0 245.366 3.316 40 0 BGABRN c1ccc(Oc2cnnc3ccccc32)cc1 ZINC000068675242 384006815 /nfs/dbraw/zinc/00/68/15/384006815.db2.gz CMTBUGQJXIZASA-UHFFFAOYSA-N 0 0 222.247 3.422 40 0 BGABRN O[C@H](c1ccoc1)c1cccc(Cl)c1 ZINC000068890749 183230486 /nfs/dbraw/zinc/23/04/86/183230486.db2.gz PEQCLGWURPBINR-NSHDSACASA-N 0 0 208.644 3.015 40 0 BGABRN O[C@@H](c1ccoc1)c1cccc(Cl)c1 ZINC000068890750 183186292 /nfs/dbraw/zinc/18/62/92/183186292.db2.gz PEQCLGWURPBINR-LLVKDONJSA-N 0 0 208.644 3.015 40 0 BGABRN O[C@H](c1ccoc1)c1ccc(Cl)c(F)c1 ZINC000068979248 183230521 /nfs/dbraw/zinc/23/05/21/183230521.db2.gz NCKIVTVRVAGTED-NSHDSACASA-N 0 0 226.634 3.154 40 0 BGABRN O[C@@H](c1ccoc1)c1ccc(Cl)c(F)c1 ZINC000068979251 183186903 /nfs/dbraw/zinc/18/69/03/183186903.db2.gz NCKIVTVRVAGTED-LLVKDONJSA-N 0 0 226.634 3.154 40 0 BGABRN O[C@@H](c1ccco1)c1ccc(Cl)c(F)c1 ZINC000068979253 183228714 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ZINC000072216942 385097367 /nfs/dbraw/zinc/09/73/67/385097367.db2.gz OECBECMLQHWCJJ-GFCCVEGCSA-N 0 0 236.384 3.350 40 0 BGABRN CCC[N@@H+]1CCC[C@H]1c1cccnc1SC ZINC000072216943 385098306 /nfs/dbraw/zinc/09/83/06/385098306.db2.gz OECBECMLQHWCJJ-LBPRGKRZSA-N 0 0 236.384 3.350 40 0 BGABRN CC[N@@H+]1CCCC[C@@H]1c1cccnc1SC ZINC000072216957 385096492 /nfs/dbraw/zinc/09/64/92/385096492.db2.gz XYVVFGZPBOJCPC-GFCCVEGCSA-N 0 0 236.384 3.350 40 0 BGABRN CC[N@@H+]1CCCC[C@H]1c1cccnc1SC ZINC000072216958 385097091 /nfs/dbraw/zinc/09/70/91/385097091.db2.gz XYVVFGZPBOJCPC-LBPRGKRZSA-N 0 0 236.384 3.350 40 0 BGABRN CCSc1ccc(C2=NCCCC2)cn1 ZINC000072217132 259528088 /nfs/dbraw/zinc/52/80/88/259528088.db2.gz GICAIMSCCYFYOG-UHFFFAOYSA-N 0 0 220.341 3.167 40 0 BGABRN CCSc1ncccc1C1=NCCCC1 ZINC000072217192 259332546 /nfs/dbraw/zinc/33/25/46/259332546.db2.gz KYDDDUMQVFULRN-UHFFFAOYSA-N 0 0 220.341 3.167 40 0 BGABRN CC(C)Sc1ccc(C2=NCCC2)cn1 ZINC000072217462 259332684 /nfs/dbraw/zinc/33/26/84/259332684.db2.gz CFKIRYSJFAYCSP-UHFFFAOYSA-N 0 0 220.341 3.165 40 0 BGABRN CC(C)Sc1ncccc1C1=NCCC1 ZINC000072217522 385091372 /nfs/dbraw/zinc/09/13/72/385091372.db2.gz OLCHWWVRAXEMFH-UHFFFAOYSA-N 0 0 220.341 3.165 40 0 BGABRN Cc1cc(C2=NCCCC2)cnc1Cl ZINC000072217791 385092630 /nfs/dbraw/zinc/09/26/30/385092630.db2.gz HDCVZYDKKQVWLN-UHFFFAOYSA-N 0 0 208.692 3.016 40 0 BGABRN Cc1cc(Cl)ncc1C1=NCCCC1 ZINC000072217851 385093684 /nfs/dbraw/zinc/09/36/84/385093684.db2.gz AQFCSLQJAOISFV-UHFFFAOYSA-N 0 0 208.692 3.016 40 0 BGABRN Cc1nc(Cl)ccc1C1=NCCCC1 ZINC000072217911 259528812 /nfs/dbraw/zinc/52/88/12/259528812.db2.gz WAYOCUGSPAWITE-UHFFFAOYSA-N 0 0 208.692 3.016 40 0 BGABRN Cc1cc(C2=NCCCC2)c[nH]c1=S ZINC000072218271 385101266 /nfs/dbraw/zinc/10/12/66/385101266.db2.gz NUHABACOPIAKNJ-UHFFFAOYSA-N 0 0 206.314 3.026 40 0 BGABRN Cc1cc(=S)[nH]cc1C1=NCCCC1 ZINC000072218331 385100869 /nfs/dbraw/zinc/10/08/69/385100869.db2.gz BVLZQNBVIPQQGD-UHFFFAOYSA-N 0 0 206.314 3.026 40 0 BGABRN Cc1[nH]c(=S)ccc1C1=NCCCC1 ZINC000072218391 259527774 /nfs/dbraw/zinc/52/77/74/259527774.db2.gz YBFMTOIBXGXOAG-UHFFFAOYSA-N 0 0 206.314 3.026 40 0 BGABRN c1ccc2ncc(C3=NCCCC3)cc2c1 ZINC000072219578 385108040 /nfs/dbraw/zinc/10/80/40/385108040.db2.gz PXHSYDXODWJTME-UHFFFAOYSA-N 0 0 210.280 3.208 40 0 BGABRN CCCCOc1cc(O)c(C=O)cc1Cl ZINC000072219733 259332838 /nfs/dbraw/zinc/33/28/38/259332838.db2.gz BJGUTIZQDGHAGU-UHFFFAOYSA-N 0 0 228.675 3.037 40 0 BGABRN Cc1ccc(OCc2ccccc2)cc1O ZINC000072219809 259318717 /nfs/dbraw/zinc/31/87/17/259318717.db2.gz AQLRJBVPNUKKQT-UHFFFAOYSA-N 0 0 214.264 3.280 40 0 BGABRN CC(C)(C)c1ccc(-c2cnc(C=O)o2)cc1 ZINC000072219830 259318862 /nfs/dbraw/zinc/31/88/62/259318862.db2.gz JZPBAWIFQPIDRD-UHFFFAOYSA-N 0 0 229.279 3.452 40 0 BGABRN CCCc1ccc(-c2cnc(C=O)o2)cc1 ZINC000072219831 259319024 /nfs/dbraw/zinc/31/90/24/259319024.db2.gz OOLRIHYCTNCKHB-UHFFFAOYSA-N 0 0 215.252 3.107 40 0 BGABRN CC(C)Cc1ccc(-c2cnc(C=O)o2)cc1 ZINC000072219832 259319086 /nfs/dbraw/zinc/31/90/86/259319086.db2.gz ADKPSFUULNFAMK-UHFFFAOYSA-N 0 0 229.279 3.353 40 0 BGABRN CO[C@H](c1ccc(C(C)=O)cc1)C(C)C ZINC000072219869 259318971 /nfs/dbraw/zinc/31/89/71/259318971.db2.gz PWHQQTOGHCKCRT-ZDUSSCGKSA-N 0 0 206.285 3.233 40 0 BGABRN CO[C@@H](c1ccc(C(C)=O)cc1)C(C)C ZINC000072219870 259318825 /nfs/dbraw/zinc/31/88/25/259318825.db2.gz PWHQQTOGHCKCRT-CYBMUJFWSA-N 0 0 206.285 3.233 40 0 BGABRN CCC[C@H](OC)c1ccc(C(C)=O)cc1 ZINC000072219873 259319136 /nfs/dbraw/zinc/31/91/36/259319136.db2.gz RIWABQIHARXJPI-ZDUSSCGKSA-N 0 0 206.285 3.377 40 0 BGABRN CCC[C@@H](OC)c1ccc(C(C)=O)cc1 ZINC000072219874 259318673 /nfs/dbraw/zinc/31/86/73/259318673.db2.gz RIWABQIHARXJPI-CYBMUJFWSA-N 0 0 206.285 3.377 40 0 BGABRN CCCn1nc(Br)c2ccccc21 ZINC000072220005 259319099 /nfs/dbraw/zinc/31/90/99/259319099.db2.gz KUWZUHWTHZSWAA-UHFFFAOYSA-N 0 0 239.116 3.209 40 0 BGABRN CCc1ccc2oc(=O)c3c(N)scc3c2c1 ZINC000072220106 259318783 /nfs/dbraw/zinc/31/87/83/259318783.db2.gz BOBJXTRVYLROFI-UHFFFAOYSA-N 0 0 245.303 3.152 40 0 BGABRN CC(C)O[C@H](c1ccc(N)cc1)C(C)C ZINC000072220305 259319469 /nfs/dbraw/zinc/31/94/69/259319469.db2.gz JTFHFWLCFSIJSF-ZDUSSCGKSA-N 0 0 207.317 3.391 40 0 BGABRN CC(C)O[C@@H](c1ccc(N)cc1)C(C)C ZINC000072220306 259319467 /nfs/dbraw/zinc/31/94/67/259319467.db2.gz JTFHFWLCFSIJSF-CYBMUJFWSA-N 0 0 207.317 3.391 40 0 BGABRN OCC1(c2cc(-c3ccccc3)on2)CCCC1 ZINC000072220633 385098284 /nfs/dbraw/zinc/09/82/84/385098284.db2.gz AKVMMTHTHSRGBI-UHFFFAOYSA-N 0 0 243.306 3.146 40 0 BGABRN OCC1(c2cc(-c3cccs3)on2)CCCC1 ZINC000072220636 259319577 /nfs/dbraw/zinc/31/95/77/259319577.db2.gz LKXZUIPVDXXGJQ-UHFFFAOYSA-N 0 0 249.335 3.207 40 0 BGABRN OCC1(c2cc(-c3ccc(Cl)cc3)on2)CC1 ZINC000072220646 259319447 /nfs/dbraw/zinc/31/94/47/259319447.db2.gz IUBIAIDIFCQRGJ-UHFFFAOYSA-N 0 0 249.697 3.019 40 0 BGABRN Cc1ccc(-c2cc(C3(CO)CCC3)no2)cc1 ZINC000072220656 259319380 /nfs/dbraw/zinc/31/93/80/259319380.db2.gz BOZFFBYKPZPEJO-UHFFFAOYSA-N 0 0 243.306 3.064 40 0 BGABRN Cc1ccc2c(N)cc(Cl)c(C)c2n1 ZINC000072220786 385098474 /nfs/dbraw/zinc/09/84/74/385098474.db2.gz MSTPJEONJXXOKX-UHFFFAOYSA-N 0 0 206.676 3.087 40 0 BGABRN Cc1c(Cl)ccc2c1NC(=O)CC2(C)C ZINC000072220945 259319713 /nfs/dbraw/zinc/31/97/13/259319713.db2.gz MBHDNXAFSWNAEE-UHFFFAOYSA-N 0 0 223.703 3.268 40 0 BGABRN CCNc1ncc(-c2cccc(Cl)c2)cn1 ZINC000072221015 259319537 /nfs/dbraw/zinc/31/95/37/259319537.db2.gz FXBONJXLSGIDHN-UHFFFAOYSA-N 0 0 233.702 3.229 40 0 BGABRN CC(C)(C)n1cc(/C=C/c2ccccn2)cn1 ZINC000072221199 385101116 /nfs/dbraw/zinc/10/11/16/385101116.db2.gz RKSKAMNBGKCMBP-BQYQJAHWSA-N 0 0 227.311 3.204 40 0 BGABRN CC(C)(C)n1cc(/C=C/c2ccncc2)cn1 ZINC000072221200 259530342 /nfs/dbraw/zinc/53/03/42/259530342.db2.gz OZLABXPWYNAHML-SNAWJCMRSA-N 0 0 227.311 3.204 40 0 BGABRN CCc1ccc(-c2c[nH]c(=S)[nH]2)cc1 ZINC000072221312 384199290 /nfs/dbraw/zinc/19/92/90/384199290.db2.gz YSKDYIZHSYDLFP-UHFFFAOYSA-N 0 0 204.298 3.302 40 0 BGABRN CC(C)(C)OC(=O)N1CCC[C@@H]1c1ccco1 ZINC000072221544 344514924 /nfs/dbraw/zinc/51/49/24/344514924.db2.gz CJAFEEXNKCTQSL-SNVBAGLBSA-N 0 0 237.299 3.352 40 0 BGABRN CC(C)(C)OC(=O)N1CCC[C@H]1c1ccco1 ZINC000072221545 344515081 /nfs/dbraw/zinc/51/50/81/344515081.db2.gz CJAFEEXNKCTQSL-JTQLQIEISA-N 0 0 237.299 3.352 40 0 BGABRN O=C(c1ccccc1)N1CCC[C@@H]1c1ccco1 ZINC000072221554 344514795 /nfs/dbraw/zinc/51/47/95/344514795.db2.gz KVUUCOJSDIGGMG-CYBMUJFWSA-N 0 0 241.290 3.257 40 0 BGABRN O=C(c1ccccc1)N1CCC[C@H]1c1ccco1 ZINC000072221555 134934895 /nfs/dbraw/zinc/93/48/95/134934895.db2.gz KVUUCOJSDIGGMG-ZDUSSCGKSA-N 0 0 241.290 3.257 40 0 BGABRN CC(C)(C)OC(=O)N1CCC[C@@H]1c1ccoc1 ZINC000072221596 385107451 /nfs/dbraw/zinc/10/74/51/385107451.db2.gz DNSVMYKBURQBMA-LLVKDONJSA-N 0 0 237.299 3.352 40 0 BGABRN CC(C)(C)OC(=O)N1CCC[C@H]1c1ccoc1 ZINC000072221597 385106537 /nfs/dbraw/zinc/10/65/37/385106537.db2.gz DNSVMYKBURQBMA-NSHDSACASA-N 0 0 237.299 3.352 40 0 BGABRN O=C(c1ccccc1)N1CCC[C@@H]1c1ccoc1 ZINC000072221606 259531064 /nfs/dbraw/zinc/53/10/64/259531064.db2.gz FFRHCUGPIJNFDO-CQSZACIVSA-N 0 0 241.290 3.257 40 0 BGABRN O=C(c1ccccc1)N1CCC[C@H]1c1ccoc1 ZINC000072221607 385106943 /nfs/dbraw/zinc/10/69/43/385106943.db2.gz FFRHCUGPIJNFDO-AWEZNQCLSA-N 0 0 241.290 3.257 40 0 BGABRN CC(=O)N1CCCC[C@@H]1c1ccc2[nH]ccc2c1 ZINC000072221766 385109191 /nfs/dbraw/zinc/10/91/91/385109191.db2.gz IXWVQDAXMFJDCS-OAHLLOKOSA-N 0 0 242.322 3.241 40 0 BGABRN CC(=O)N1CCCC[C@H]1c1ccc2[nH]ccc2c1 ZINC000072221767 385109175 /nfs/dbraw/zinc/10/91/75/385109175.db2.gz IXWVQDAXMFJDCS-HNNXBMFYSA-N 0 0 242.322 3.241 40 0 BGABRN COc1ncc(SC(C)(C)C)cc1C ZINC000072221952 259320022 /nfs/dbraw/zinc/32/00/22/259320022.db2.gz NVKWYOKKXJBKGS-UHFFFAOYSA-N 0 0 211.330 3.289 40 0 BGABRN CSc1ncc(C(=O)c2ccccc2)cc1C ZINC000072221989 259320003 /nfs/dbraw/zinc/32/00/03/259320003.db2.gz MIJVZTJIMKFULK-UHFFFAOYSA-N 0 0 243.331 3.343 40 0 BGABRN CSc1ncc([C@H](O)c2ccccc2)cc1C ZINC000072221994 259320043 /nfs/dbraw/zinc/32/00/43/259320043.db2.gz VPGVRMHSSLLPTE-CYBMUJFWSA-N 0 0 245.347 3.194 40 0 BGABRN CSc1ncc([C@@H](O)c2ccccc2)cc1C ZINC000072221995 259320294 /nfs/dbraw/zinc/32/02/94/259320294.db2.gz VPGVRMHSSLLPTE-ZDUSSCGKSA-N 0 0 245.347 3.194 40 0 BGABRN CNc1ncc(SC(C)(C)C)cc1C ZINC000072222031 259319911 /nfs/dbraw/zinc/31/99/11/259319911.db2.gz NAWMRIVMBSNONV-UHFFFAOYSA-N 0 0 210.346 3.322 40 0 BGABRN Cc1cc(SC(C)(C)C)cnc1N(C)C ZINC000072222078 259320035 /nfs/dbraw/zinc/32/00/35/259320035.db2.gz RPRRSPNGHWJCNL-UHFFFAOYSA-N 0 0 224.373 3.347 40 0 BGABRN CCOc1ncc(C(=O)c2ccccc2)cc1C ZINC000072222090 259319931 /nfs/dbraw/zinc/31/99/31/259319931.db2.gz QZXFEDNGYASTDU-UHFFFAOYSA-N 0 0 241.290 3.020 40 0 BGABRN Cc1cc([C@@H](C)O)cnc1Oc1ccccc1 ZINC000072222118 259531026 /nfs/dbraw/zinc/53/10/26/259531026.db2.gz HSEDOVVSYONOLC-LLVKDONJSA-N 0 0 229.279 3.236 40 0 BGABRN Cc1cc([C@H](C)O)cnc1Oc1ccccc1 ZINC000072222119 385109934 /nfs/dbraw/zinc/10/99/34/385109934.db2.gz HSEDOVVSYONOLC-NSHDSACASA-N 0 0 229.279 3.236 40 0 BGABRN Cc1cc(C=O)cnc1Sc1ccccc1 ZINC000072222134 259320000 /nfs/dbraw/zinc/32/00/00/259320000.db2.gz MAMJPSOQHAMEPK-UHFFFAOYSA-N 0 0 229.304 3.354 40 0 BGABRN Cc1cc(CO)cnc1Sc1ccccc1 ZINC000072222137 259320302 /nfs/dbraw/zinc/32/03/02/259320302.db2.gz MTWUVILJQDPAEV-UHFFFAOYSA-N 0 0 231.320 3.034 40 0 BGABRN Cc1cc(CCO)cnc1Sc1ccccc1 ZINC000072222159 259319966 /nfs/dbraw/zinc/31/99/66/259319966.db2.gz NPEBPNQZUVXDFZ-UHFFFAOYSA-N 0 0 245.347 3.076 40 0 BGABRN CCCN(CCC)c1ncc([C@@H](C)O)cc1C ZINC000072222248 259530933 /nfs/dbraw/zinc/53/09/33/259530933.db2.gz WKWFQZOIPJYSAS-GFCCVEGCSA-N 0 0 236.359 3.070 40 0 BGABRN CCCN(CCC)c1ncc([C@H](C)O)cc1C ZINC000072222249 385111419 /nfs/dbraw/zinc/11/14/19/385111419.db2.gz WKWFQZOIPJYSAS-LBPRGKRZSA-N 0 0 236.359 3.070 40 0 BGABRN Cc1cc([C@@H](C)O)cnc1Nc1ccccc1 ZINC000072222275 385110686 /nfs/dbraw/zinc/11/06/86/385110686.db2.gz DLYRPSVIKGRFOA-LLVKDONJSA-N 0 0 228.295 3.187 40 0 BGABRN Cc1cc([C@H](C)O)cnc1Nc1ccccc1 ZINC000072222276 385111097 /nfs/dbraw/zinc/11/10/97/385111097.db2.gz DLYRPSVIKGRFOA-NSHDSACASA-N 0 0 228.295 3.187 40 0 BGABRN Cc1cc([C@@H](C)O)cnc1N(C)c1ccccc1 ZINC000072222302 385109899 /nfs/dbraw/zinc/10/98/99/385109899.db2.gz WROYTCSHGBRQJZ-GFCCVEGCSA-N 0 0 242.322 3.211 40 0 BGABRN Cc1cc([C@H](C)O)cnc1N(C)c1ccccc1 ZINC000072222303 259320937 /nfs/dbraw/zinc/32/09/37/259320937.db2.gz WROYTCSHGBRQJZ-LBPRGKRZSA-N 0 0 242.322 3.211 40 0 BGABRN Cc1cc([C@@H](C)O)cnc1NCc1ccccc1 ZINC000072222329 385110341 /nfs/dbraw/zinc/11/03/41/385110341.db2.gz HVPMWVSTSSYCJD-GFCCVEGCSA-N 0 0 242.322 3.055 40 0 BGABRN Cc1cc([C@H](C)O)cnc1NCc1ccccc1 ZINC000072222330 385110374 /nfs/dbraw/zinc/11/03/74/385110374.db2.gz HVPMWVSTSSYCJD-LBPRGKRZSA-N 0 0 242.322 3.055 40 0 BGABRN Cc1cc([C@@H](C)O)cnc1OCc1ccccc1 ZINC000072222383 385110472 /nfs/dbraw/zinc/11/04/72/385110472.db2.gz QSPGZYLDBADNNZ-GFCCVEGCSA-N 0 0 243.306 3.022 40 0 BGABRN Cc1cc([C@H](C)O)cnc1OCc1ccccc1 ZINC000072222384 259530985 /nfs/dbraw/zinc/53/09/85/259530985.db2.gz QSPGZYLDBADNNZ-LBPRGKRZSA-N 0 0 243.306 3.022 40 0 BGABRN Cc1cc(C=O)cnc1SCc1ccccc1 ZINC000072222399 385109207 /nfs/dbraw/zinc/10/92/07/385109207.db2.gz INJFRXZKIKBHCD-UHFFFAOYSA-N 0 0 243.331 3.495 40 0 BGABRN Cc1cc(CO)cnc1SCc1ccccc1 ZINC000072222402 385109437 /nfs/dbraw/zinc/10/94/37/385109437.db2.gz MLVZLVLGIQDWFL-UHFFFAOYSA-N 0 0 245.347 3.175 40 0 BGABRN C=Cc1cnc(N2CCCCC2)c(C)c1 ZINC000072222469 259319948 /nfs/dbraw/zinc/31/99/48/259319948.db2.gz ADPOSESJYWRZLI-UHFFFAOYSA-N 0 0 202.301 3.023 40 0 BGABRN CCC(=O)c1cnc(N2CCCCCC2)c(C)c1 ZINC000072222482 259531888 /nfs/dbraw/zinc/53/18/88/259531888.db2.gz KQOBPQFAWHUXNM-UHFFFAOYSA-N 0 0 246.354 3.363 40 0 BGABRN CC[C@H](O)c1cnc(N2CCCCCC2)c(C)c1 ZINC000072222486 385111042 /nfs/dbraw/zinc/11/10/42/385111042.db2.gz ZMHFUIBUFWMWHR-AWEZNQCLSA-N 0 0 248.370 3.214 40 0 BGABRN CC[C@@H](O)c1cnc(N2CCCCCC2)c(C)c1 ZINC000072222487 385109108 /nfs/dbraw/zinc/10/91/08/385109108.db2.gz ZMHFUIBUFWMWHR-CQSZACIVSA-N 0 0 248.370 3.214 40 0 BGABRN C=Cc1cnc(N2CCCCCC2)c(C)c1 ZINC000072222496 259320015 /nfs/dbraw/zinc/32/00/15/259320015.db2.gz BDVXDRREMARJSW-UHFFFAOYSA-N 0 0 216.328 3.413 40 0 BGABRN Cc1cc([C@H](O)c2ccccc2)c[nH]c1=S ZINC000072222743 259320864 /nfs/dbraw/zinc/32/08/64/259320864.db2.gz KMPMBSSZOHMVPA-GFCCVEGCSA-N 0 0 231.320 3.134 40 0 BGABRN Cc1cc([C@@H](O)c2ccccc2)c[nH]c1=S ZINC000072222744 259320822 /nfs/dbraw/zinc/32/08/22/259320822.db2.gz KMPMBSSZOHMVPA-LBPRGKRZSA-N 0 0 231.320 3.134 40 0 BGABRN Cc1cc(CO)cnc1SC1CCCCC1 ZINC000072222785 385113548 /nfs/dbraw/zinc/11/35/48/385113548.db2.gz SFRSOXQLLHSGGY-UHFFFAOYSA-N 0 0 237.368 3.307 40 0 BGABRN Cc1cc(C=O)cnc1SC(C)(C)C ZINC000072222808 259332862 /nfs/dbraw/zinc/33/28/62/259332862.db2.gz LZWWHWRQTWNXFI-UHFFFAOYSA-N 0 0 209.314 3.093 40 0 BGABRN COC(=O)c1cnc(SC(C)(C)C)c(C)c1 ZINC000072222810 259320866 /nfs/dbraw/zinc/32/08/66/259320866.db2.gz OGBGNOKESMGPNW-UHFFFAOYSA-N 0 0 239.340 3.067 40 0 BGABRN Cc1cc([C@@H](C)O)cnc1SC(C)(C)C ZINC000072222818 259320907 /nfs/dbraw/zinc/32/09/07/259320907.db2.gz SRTCWWWCFYSZRO-SECBINFHSA-N 0 0 225.357 3.334 40 0 BGABRN Cc1cc([C@H](C)O)cnc1SC(C)(C)C ZINC000072222819 259320805 /nfs/dbraw/zinc/32/08/05/259320805.db2.gz SRTCWWWCFYSZRO-VIFPVBQESA-N 0 0 225.357 3.334 40 0 BGABRN CCC(=O)c1cnc(NC(C)(C)C)c(C)c1 ZINC000072222924 259531523 /nfs/dbraw/zinc/53/15/23/259531523.db2.gz UGARQLMSTIOBTF-UHFFFAOYSA-N 0 0 220.316 3.193 40 0 BGABRN CC[C@H](O)c1cnc(NC(C)(C)C)c(C)c1 ZINC000072222928 259320599 /nfs/dbraw/zinc/32/05/99/259320599.db2.gz VBMGSHINKDICRX-NSHDSACASA-N 0 0 222.332 3.044 40 0 BGABRN CC[C@@H](O)c1cnc(NC(C)(C)C)c(C)c1 ZINC000072222929 259320807 /nfs/dbraw/zinc/32/08/07/259320807.db2.gz VBMGSHINKDICRX-LLVKDONJSA-N 0 0 222.332 3.044 40 0 BGABRN COc1cc(C)c(SC(C)(C)C)cn1 ZINC000072222991 259320588 /nfs/dbraw/zinc/32/05/88/259320588.db2.gz UYKGAGHYFROXNM-UHFFFAOYSA-N 0 0 211.330 3.289 40 0 BGABRN CSc1cc(C)c(C(=O)c2ccccc2)cn1 ZINC000072223028 259320845 /nfs/dbraw/zinc/32/08/45/259320845.db2.gz FMYQTFHQJIZPOR-UHFFFAOYSA-N 0 0 243.331 3.343 40 0 BGABRN CSc1cc(C)c([C@H](O)c2ccccc2)cn1 ZINC000072223033 259320925 /nfs/dbraw/zinc/32/09/25/259320925.db2.gz JGKQJYBGVOVGBA-CQSZACIVSA-N 0 0 245.347 3.194 40 0 BGABRN CSc1cc(C)c([C@@H](O)c2ccccc2)cn1 ZINC000072223034 259320962 /nfs/dbraw/zinc/32/09/62/259320962.db2.gz JGKQJYBGVOVGBA-AWEZNQCLSA-N 0 0 245.347 3.194 40 0 BGABRN CNc1cc(C)c(SC(C)(C)C)cn1 ZINC000072223070 259320758 /nfs/dbraw/zinc/32/07/58/259320758.db2.gz JSDHFRBMNSTEMY-UHFFFAOYSA-N 0 0 210.346 3.322 40 0 BGABRN Cc1cc(N(C)C)ncc1SC(C)(C)C ZINC000072223118 259320862 /nfs/dbraw/zinc/32/08/62/259320862.db2.gz CFFMSLKZGJYLDA-UHFFFAOYSA-N 0 0 224.373 3.347 40 0 BGABRN CCOc1cc(C)c(C(=O)c2ccccc2)cn1 ZINC000072223126 259320949 /nfs/dbraw/zinc/32/09/49/259320949.db2.gz BABVBGRRPJPEHX-UHFFFAOYSA-N 0 0 241.290 3.020 40 0 BGABRN Cc1cc(Oc2ccccc2)ncc1[C@@H](C)O ZINC000072223154 385113573 /nfs/dbraw/zinc/11/35/73/385113573.db2.gz KYMMGNWWIAYKCK-LLVKDONJSA-N 0 0 229.279 3.236 40 0 BGABRN Cc1cc(Oc2ccccc2)ncc1[C@H](C)O ZINC000072223155 385112580 /nfs/dbraw/zinc/11/25/80/385112580.db2.gz KYMMGNWWIAYKCK-NSHDSACASA-N 0 0 229.279 3.236 40 0 BGABRN Cc1cc(Sc2ccccc2)ncc1C=O ZINC000072223170 259320884 /nfs/dbraw/zinc/32/08/84/259320884.db2.gz KUTMHEMGFQDHKF-UHFFFAOYSA-N 0 0 229.304 3.354 40 0 BGABRN Cc1cc(Sc2ccccc2)ncc1CO ZINC000072223173 259320892 /nfs/dbraw/zinc/32/08/92/259320892.db2.gz SMCMZTIWKJVPDZ-UHFFFAOYSA-N 0 0 231.320 3.034 40 0 BGABRN Cc1cc(Sc2ccccc2)ncc1CCO ZINC000072223195 259320857 /nfs/dbraw/zinc/32/08/57/259320857.db2.gz IBIBDYQKBHNHHY-UHFFFAOYSA-N 0 0 245.347 3.076 40 0 BGABRN Cc1cc(OCc2ccccc2)ncc1[C@@H](C)O ZINC000072223422 259531830 /nfs/dbraw/zinc/53/18/30/259531830.db2.gz FXGAQYCXYGGKDG-GFCCVEGCSA-N 0 0 243.306 3.022 40 0 BGABRN Cc1cc(OCc2ccccc2)ncc1[C@H](C)O ZINC000072223423 385112550 /nfs/dbraw/zinc/11/25/50/385112550.db2.gz FXGAQYCXYGGKDG-LBPRGKRZSA-N 0 0 243.306 3.022 40 0 BGABRN Cc1cc(SCc2ccccc2)ncc1C=O ZINC000072223438 259321591 /nfs/dbraw/zinc/32/15/91/259321591.db2.gz WOGWLHYWSWWUNP-UHFFFAOYSA-N 0 0 243.331 3.495 40 0 BGABRN Cc1cc(SCc2ccccc2)ncc1CO ZINC000072223441 259321476 /nfs/dbraw/zinc/32/14/76/259321476.db2.gz HGQFEMRRWSSVIQ-UHFFFAOYSA-N 0 0 245.347 3.175 40 0 BGABRN C=Cc1cnc(N2CCCCCC2)cc1C ZINC000072223536 259321498 /nfs/dbraw/zinc/32/14/98/259321498.db2.gz HWHPERZQGFICFX-UHFFFAOYSA-N 0 0 216.328 3.413 40 0 BGABRN Cc1cc(=S)[nH]cc1[C@H](O)c1ccccc1 ZINC000072223787 259321521 /nfs/dbraw/zinc/32/15/21/259321521.db2.gz PMYYQAGXNLSPLQ-CYBMUJFWSA-N 0 0 231.320 3.134 40 0 BGABRN Cc1cc(=S)[nH]cc1[C@@H](O)c1ccccc1 ZINC000072223788 259321477 /nfs/dbraw/zinc/32/14/77/259321477.db2.gz PMYYQAGXNLSPLQ-ZDUSSCGKSA-N 0 0 231.320 3.134 40 0 BGABRN Cc1cc(SC2CCCCC2)ncc1CO ZINC000072223829 385116987 /nfs/dbraw/zinc/11/69/87/385116987.db2.gz UFDYBMORAATXHQ-UHFFFAOYSA-N 0 0 237.368 3.307 40 0 BGABRN Cc1cc(SC(C)(C)C)ncc1C=O ZINC000072223852 259321460 /nfs/dbraw/zinc/32/14/60/259321460.db2.gz SXIAVMRNMBGJEV-UHFFFAOYSA-N 0 0 209.314 3.093 40 0 BGABRN COC(=O)c1cnc(SC(C)(C)C)cc1C ZINC000072223854 259321621 /nfs/dbraw/zinc/32/16/21/259321621.db2.gz IBFBFWODHCOZSX-UHFFFAOYSA-N 0 0 239.340 3.067 40 0 BGABRN Cc1cc(SC(C)(C)C)ncc1[C@@H](C)O ZINC000072223862 259321584 /nfs/dbraw/zinc/32/15/84/259321584.db2.gz FJHAFHZIPFKEQN-SECBINFHSA-N 0 0 225.357 3.334 40 0 BGABRN Cc1cc(SC(C)(C)C)ncc1[C@H](C)O ZINC000072223863 259321484 /nfs/dbraw/zinc/32/14/84/259321484.db2.gz FJHAFHZIPFKEQN-VIFPVBQESA-N 0 0 225.357 3.334 40 0 BGABRN CCC(=O)c1cnc(NC(C)(C)C)cc1C ZINC000072223968 385115896 /nfs/dbraw/zinc/11/58/96/385115896.db2.gz FCJXKTNEHHILBF-UHFFFAOYSA-N 0 0 220.316 3.193 40 0 BGABRN CC[C@H](O)c1cnc(NC(C)(C)C)cc1C ZINC000072223972 262722440 /nfs/dbraw/zinc/72/24/40/262722440.db2.gz LGUGDIWKFAJMCQ-NSHDSACASA-N 0 0 222.332 3.044 40 0 BGABRN COc1ccc(SC(C)(C)C)c(C)n1 ZINC000072224033 385115213 /nfs/dbraw/zinc/11/52/13/385115213.db2.gz RCLRHIXUWQZPQP-UHFFFAOYSA-N 0 0 211.330 3.289 40 0 BGABRN CSc1ccc(C(=O)c2ccccc2)c(C)n1 ZINC000072224070 385115444 /nfs/dbraw/zinc/11/54/44/385115444.db2.gz CXVCREXRSGKHHS-UHFFFAOYSA-N 0 0 243.331 3.343 40 0 BGABRN CSc1ccc([C@H](O)c2ccccc2)c(C)n1 ZINC000072224075 259321570 /nfs/dbraw/zinc/32/15/70/259321570.db2.gz LJTOBFDRAXGHFJ-CQSZACIVSA-N 0 0 245.347 3.194 40 0 BGABRN CSc1ccc([C@@H](O)c2ccccc2)c(C)n1 ZINC000072224076 259321509 /nfs/dbraw/zinc/32/15/09/259321509.db2.gz LJTOBFDRAXGHFJ-AWEZNQCLSA-N 0 0 245.347 3.194 40 0 BGABRN CSc1ccc([C@H]([NH3+])c2ccccc2)c(C)n1 ZINC000072224081 344515271 /nfs/dbraw/zinc/51/52/71/344515271.db2.gz BZJBNAATGSYDFG-CQSZACIVSA-N 0 0 244.363 3.160 40 0 BGABRN CSc1ccc([C@@H]([NH3+])c2ccccc2)c(C)n1 ZINC000072224082 344515497 /nfs/dbraw/zinc/51/54/97/344515497.db2.gz BZJBNAATGSYDFG-AWEZNQCLSA-N 0 0 244.363 3.160 40 0 BGABRN CNc1ccc(SC(C)(C)C)c(C)n1 ZINC000072224112 385116553 /nfs/dbraw/zinc/11/65/53/385116553.db2.gz WOAINPYRYOZQSY-UHFFFAOYSA-N 0 0 210.346 3.322 40 0 BGABRN Cc1nc(N(C)C)ccc1SC(C)(C)C ZINC000072224160 385116995 /nfs/dbraw/zinc/11/69/95/385116995.db2.gz MRMFLSACDKSNQU-UHFFFAOYSA-N 0 0 224.373 3.347 40 0 BGABRN CCOc1ccc(C(=O)c2ccccc2)c(C)n1 ZINC000072224170 344515742 /nfs/dbraw/zinc/51/57/42/344515742.db2.gz FAXZQFVBQRSEFQ-UHFFFAOYSA-N 0 0 241.290 3.020 40 0 BGABRN Cc1nc(Oc2ccccc2)ccc1[C@@H](C)O ZINC000072224197 385116200 /nfs/dbraw/zinc/11/62/00/385116200.db2.gz JNUXQCFCCXUIGH-LLVKDONJSA-N 0 0 229.279 3.236 40 0 BGABRN Cc1nc(Oc2ccccc2)ccc1[C@H](C)O ZINC000072224198 259532243 /nfs/dbraw/zinc/53/22/43/259532243.db2.gz JNUXQCFCCXUIGH-NSHDSACASA-N 0 0 229.279 3.236 40 0 BGABRN Cc1nc(Sc2ccccc2)ccc1C=O ZINC000072224213 259322184 /nfs/dbraw/zinc/32/21/84/259322184.db2.gz LNVGSDQIWMNSHK-UHFFFAOYSA-N 0 0 229.304 3.354 40 0 BGABRN Cc1nc(Sc2ccccc2)ccc1CO ZINC000072224216 259322181 /nfs/dbraw/zinc/32/21/81/259322181.db2.gz JXWIQKDBKMYKBF-UHFFFAOYSA-N 0 0 231.320 3.034 40 0 BGABRN Cc1nc(Sc2ccccc2)ccc1CCO ZINC000072224238 259322168 /nfs/dbraw/zinc/32/21/68/259322168.db2.gz CPFQOKUWOODUNB-UHFFFAOYSA-N 0 0 245.347 3.076 40 0 BGABRN CCCN(CCC)c1ccc([C@@H](C)O)c(C)n1 ZINC000072224329 385116819 /nfs/dbraw/zinc/11/68/19/385116819.db2.gz AFQLMHLZMLTTAA-GFCCVEGCSA-N 0 0 236.359 3.070 40 0 BGABRN CCCN(CCC)c1ccc([C@H](C)O)c(C)n1 ZINC000072224330 385116632 /nfs/dbraw/zinc/11/66/32/385116632.db2.gz AFQLMHLZMLTTAA-LBPRGKRZSA-N 0 0 236.359 3.070 40 0 BGABRN Cc1nc(Nc2ccccc2)ccc1[C@@H](C)O ZINC000072224356 385119558 /nfs/dbraw/zinc/11/95/58/385119558.db2.gz JKKNVHOMCMGVNJ-LLVKDONJSA-N 0 0 228.295 3.187 40 0 BGABRN Cc1nc(Nc2ccccc2)ccc1[C@H](C)O ZINC000072224357 385119166 /nfs/dbraw/zinc/11/91/66/385119166.db2.gz JKKNVHOMCMGVNJ-NSHDSACASA-N 0 0 228.295 3.187 40 0 BGABRN Cc1nc(NCc2ccccc2)ccc1[C@@H](C)O ZINC000072224410 385119096 /nfs/dbraw/zinc/11/90/96/385119096.db2.gz NMIDJNIULANOIT-GFCCVEGCSA-N 0 0 242.322 3.055 40 0 BGABRN Cc1nc(NCc2ccccc2)ccc1[C@H](C)O ZINC000072224411 385118463 /nfs/dbraw/zinc/11/84/63/385118463.db2.gz NMIDJNIULANOIT-LBPRGKRZSA-N 0 0 242.322 3.055 40 0 BGABRN Cc1nc(OCc2ccccc2)ccc1[C@@H](C)O ZINC000072224464 259532549 /nfs/dbraw/zinc/53/25/49/259532549.db2.gz YEZQGYPGIJGXEK-GFCCVEGCSA-N 0 0 243.306 3.022 40 0 BGABRN Cc1nc(OCc2ccccc2)ccc1[C@H](C)O ZINC000072224465 385119536 /nfs/dbraw/zinc/11/95/36/385119536.db2.gz YEZQGYPGIJGXEK-LBPRGKRZSA-N 0 0 243.306 3.022 40 0 BGABRN Cc1nc(SCc2ccccc2)ccc1C=O ZINC000072224480 385119442 /nfs/dbraw/zinc/11/94/42/385119442.db2.gz GXVNQRYEDOSZGN-UHFFFAOYSA-N 0 0 243.331 3.495 40 0 BGABRN Cc1nc(SCc2ccccc2)ccc1CO ZINC000072224483 385120001 /nfs/dbraw/zinc/12/00/01/385120001.db2.gz SDBYTSSNGYGYKY-UHFFFAOYSA-N 0 0 245.347 3.175 40 0 BGABRN C=Cc1ccc(N2CCCCC2)nc1C ZINC000072224556 259321943 /nfs/dbraw/zinc/32/19/43/259321943.db2.gz RWAMXRMSXNCMQS-UHFFFAOYSA-N 0 0 202.301 3.023 40 0 BGABRN CCC(=O)c1ccc(N2CCCCCC2)nc1C ZINC000072224569 385119584 /nfs/dbraw/zinc/11/95/84/385119584.db2.gz DELXDGFBUAPODG-UHFFFAOYSA-N 0 0 246.354 3.363 40 0 BGABRN CC[C@H](O)c1ccc(N2CCCCCC2)nc1C ZINC000072224573 385118240 /nfs/dbraw/zinc/11/82/40/385118240.db2.gz KSXZCWOXRWPJTE-AWEZNQCLSA-N 0 0 248.370 3.214 40 0 BGABRN CC[C@@H](O)c1ccc(N2CCCCCC2)nc1C ZINC000072224574 385118791 /nfs/dbraw/zinc/11/87/91/385118791.db2.gz KSXZCWOXRWPJTE-CQSZACIVSA-N 0 0 248.370 3.214 40 0 BGABRN C=Cc1ccc(N2CCCCCC2)nc1C ZINC000072224583 259332756 /nfs/dbraw/zinc/33/27/56/259332756.db2.gz BUQFDLCWJCODFU-UHFFFAOYSA-N 0 0 216.328 3.413 40 0 BGABRN Cc1[nH]c(=S)ccc1[C@H](O)c1ccccc1 ZINC000072224829 259321656 /nfs/dbraw/zinc/32/16/56/259321656.db2.gz YBJDYYQMTFLWLW-CYBMUJFWSA-N 0 0 231.320 3.134 40 0 BGABRN Cc1[nH]c(=S)ccc1[C@@H](O)c1ccccc1 ZINC000072224830 259321705 /nfs/dbraw/zinc/32/17/05/259321705.db2.gz YBJDYYQMTFLWLW-ZDUSSCGKSA-N 0 0 231.320 3.134 40 0 BGABRN Cc1nc(SC2CCCCC2)ccc1CO ZINC000072224871 259533173 /nfs/dbraw/zinc/53/31/73/259533173.db2.gz QGOPZJCTIPZBAB-UHFFFAOYSA-N 0 0 237.368 3.307 40 0 BGABRN Cc1nc(SC(C)(C)C)ccc1C=O ZINC000072224894 259322176 /nfs/dbraw/zinc/32/21/76/259322176.db2.gz WQIVPQQXNHPJOI-UHFFFAOYSA-N 0 0 209.314 3.093 40 0 BGABRN COC(=O)c1ccc(SC(C)(C)C)nc1C ZINC000072224896 259321990 /nfs/dbraw/zinc/32/19/90/259321990.db2.gz ADODWLRZHCBWIJ-UHFFFAOYSA-N 0 0 239.340 3.067 40 0 BGABRN Cc1nc(SC(C)(C)C)ccc1[C@@H](C)O ZINC000072224904 259321805 /nfs/dbraw/zinc/32/18/05/259321805.db2.gz YHEGJXNQLSEJMC-SECBINFHSA-N 0 0 225.357 3.334 40 0 BGABRN Cc1nc(SC(C)(C)C)ccc1[C@H](C)O ZINC000072224905 259321824 /nfs/dbraw/zinc/32/18/24/259321824.db2.gz YHEGJXNQLSEJMC-VIFPVBQESA-N 0 0 225.357 3.334 40 0 BGABRN CC[C@H](O)c1ccc(NC(C)(C)C)nc1C ZINC000072225014 259321658 /nfs/dbraw/zinc/32/16/58/259321658.db2.gz KIDOXWXFWORPKF-NSHDSACASA-N 0 0 222.332 3.044 40 0 BGABRN CC[C@@H](O)c1ccc(NC(C)(C)C)nc1C ZINC000072225015 259321860 /nfs/dbraw/zinc/32/18/60/259321860.db2.gz KIDOXWXFWORPKF-LLVKDONJSA-N 0 0 222.332 3.044 40 0 BGABRN CC(C)Nc1ccc(C(=O)c2ccccc2)cn1 ZINC000072225062 259322118 /nfs/dbraw/zinc/32/21/18/259322118.db2.gz TVTHUHDKKKOYHO-UHFFFAOYSA-N 0 0 240.306 3.133 40 0 BGABRN CSc1ccc(C(=O)c2ccccc2)cn1 ZINC000072225082 259322158 /nfs/dbraw/zinc/32/21/58/259322158.db2.gz QNKYCWOYMNGIAR-UHFFFAOYSA-N 0 0 229.304 3.035 40 0 BGABRN CN(C)c1ccc(SC(C)(C)C)cn1 ZINC000072225154 259321769 /nfs/dbraw/zinc/32/17/69/259321769.db2.gz HVYIVXXWMXNLCO-UHFFFAOYSA-N 0 0 210.346 3.038 40 0 BGABRN CCOc1ccc(SC(C)(C)C)cn1 ZINC000072225172 259322032 /nfs/dbraw/zinc/32/20/32/259322032.db2.gz QTDMDXNCJSEBCJ-UHFFFAOYSA-N 0 0 211.330 3.371 40 0 BGABRN CCC(=O)c1ccc(Oc2ccccc2)nc1 ZINC000072225175 385121775 /nfs/dbraw/zinc/12/17/75/385121775.db2.gz VYUQUVWFFAQKLP-UHFFFAOYSA-N 0 0 227.263 3.467 40 0 BGABRN CC[C@H](O)c1ccc(Oc2ccccc2)nc1 ZINC000072225179 385122754 /nfs/dbraw/zinc/12/27/54/385122754.db2.gz LLWMJOUZILPALS-ZDUSSCGKSA-N 0 0 229.279 3.317 40 0 BGABRN CC[C@@H](O)c1ccc(Oc2ccccc2)nc1 ZINC000072225180 385123186 /nfs/dbraw/zinc/12/31/86/385123186.db2.gz LLWMJOUZILPALS-CYBMUJFWSA-N 0 0 229.279 3.317 40 0 BGABRN C[C@H](O)c1ccc(Sc2ccccc2)nc1 ZINC000072225196 259533246 /nfs/dbraw/zinc/53/32/46/259533246.db2.gz MMTPTUJEDHGMIX-JTQLQIEISA-N 0 0 231.320 3.286 40 0 BGABRN C[C@@H](O)c1ccc(Sc2ccccc2)nc1 ZINC000072225197 385121527 /nfs/dbraw/zinc/12/15/27/385121527.db2.gz MMTPTUJEDHGMIX-SNVBAGLBSA-N 0 0 231.320 3.286 40 0 BGABRN CCCNc1ccc(C(=O)c2ccccc2)cn1 ZINC000072225216 259321743 /nfs/dbraw/zinc/32/17/43/259321743.db2.gz HTEXPHVUUVWPIR-UHFFFAOYSA-N 0 0 240.306 3.135 40 0 BGABRN CCN(C)c1ccc(SC(C)(C)C)cn1 ZINC000072225250 259322397 /nfs/dbraw/zinc/32/23/97/259322397.db2.gz KQQXIAKGFRKCNC-UHFFFAOYSA-N 0 0 224.373 3.428 40 0 BGABRN CCCN(CCC)c1ccc(C(=O)CC)cn1 ZINC000072225275 385121281 /nfs/dbraw/zinc/12/12/81/385121281.db2.gz RCAOMAHPBTUIDR-UHFFFAOYSA-N 0 0 234.343 3.301 40 0 BGABRN CCCN(CCC)c1ccc([C@H](O)CC)cn1 ZINC000072225279 385122762 /nfs/dbraw/zinc/12/27/62/385122762.db2.gz SMKMGHSSUSZAKB-CYBMUJFWSA-N 0 0 236.359 3.151 40 0 BGABRN CCCN(CCC)c1ccc([C@@H](O)CC)cn1 ZINC000072225280 385122167 /nfs/dbraw/zinc/12/21/67/385122167.db2.gz SMKMGHSSUSZAKB-ZDUSSCGKSA-N 0 0 236.359 3.151 40 0 BGABRN C=Cc1ccc(N(CCC)CCC)nc1 ZINC000072225289 385121636 /nfs/dbraw/zinc/12/16/36/385121636.db2.gz KLORVYDTRJBARD-UHFFFAOYSA-N 0 0 204.317 3.351 40 0 BGABRN CCC(=O)c1ccc(Nc2ccccc2)nc1 ZINC000072225298 385107505 /nfs/dbraw/zinc/10/75/05/385107505.db2.gz TTZNCKCMAZIHKR-UHFFFAOYSA-N 0 0 226.279 3.418 40 0 BGABRN CC[C@H](O)c1ccc(Nc2ccccc2)nc1 ZINC000072225302 385107520 /nfs/dbraw/zinc/10/75/20/385107520.db2.gz SDOGIHGQXARJNK-ZDUSSCGKSA-N 0 0 228.295 3.269 40 0 BGABRN CC[C@@H](O)c1ccc(Nc2ccccc2)nc1 ZINC000072225303 385107936 /nfs/dbraw/zinc/10/79/36/385107936.db2.gz SDOGIHGQXARJNK-CYBMUJFWSA-N 0 0 228.295 3.269 40 0 BGABRN CCC(=O)c1ccc(N(C)c2ccccc2)nc1 ZINC000072225320 385109986 /nfs/dbraw/zinc/10/99/86/385109986.db2.gz SXAQOXHTAUFOJY-UHFFFAOYSA-N 0 0 240.306 3.442 40 0 BGABRN CC[C@H](O)c1ccc(N(C)c2ccccc2)nc1 ZINC000072225324 385110243 /nfs/dbraw/zinc/11/02/43/385110243.db2.gz DQJKQPNSXGBOOH-AWEZNQCLSA-N 0 0 242.322 3.293 40 0 BGABRN CC[C@@H](O)c1ccc(N(C)c2ccccc2)nc1 ZINC000072225325 385109499 /nfs/dbraw/zinc/10/94/99/385109499.db2.gz DQJKQPNSXGBOOH-CQSZACIVSA-N 0 0 242.322 3.293 40 0 BGABRN C=Cc1ccc(N(C)c2ccccc2)nc1 ZINC000072225334 259332836 /nfs/dbraw/zinc/33/28/36/259332836.db2.gz XIOGPQDPVMKMSF-UHFFFAOYSA-N 0 0 210.280 3.493 40 0 BGABRN CCC(=O)c1ccc(NCc2ccccc2)nc1 ZINC000072225343 259533320 /nfs/dbraw/zinc/53/33/20/259533320.db2.gz NSPXLSCTABMPNG-UHFFFAOYSA-N 0 0 240.306 3.286 40 0 BGABRN C=Cc1ccc(N(C)Cc2ccccc2)nc1 ZINC000072225379 385115960 /nfs/dbraw/zinc/11/59/60/385115960.db2.gz KTEVGIZVFFRUMK-UHFFFAOYSA-N 0 0 224.307 3.361 40 0 BGABRN CCC(=O)c1ccc(OCc2ccccc2)nc1 ZINC000072225385 385115234 /nfs/dbraw/zinc/11/52/34/385115234.db2.gz RLTWZBVEVBMVIP-UHFFFAOYSA-N 0 0 241.290 3.253 40 0 BGABRN CC[C@H](O)c1ccc(OCc2ccccc2)nc1 ZINC000072225389 259322431 /nfs/dbraw/zinc/32/24/31/259322431.db2.gz TYZXLZBTXYCLKA-AWEZNQCLSA-N 0 0 243.306 3.104 40 0 BGABRN CC[C@@H](O)c1ccc(OCc2ccccc2)nc1 ZINC000072225390 259322412 /nfs/dbraw/zinc/32/24/12/259322412.db2.gz TYZXLZBTXYCLKA-CQSZACIVSA-N 0 0 243.306 3.104 40 0 BGABRN C=Cc1ccc(OCc2ccccc2)nc1 ZINC000072225399 385119930 /nfs/dbraw/zinc/11/99/30/385119930.db2.gz HEEOMOOHTOBCQJ-UHFFFAOYSA-N 0 0 211.264 3.304 40 0 BGABRN O=Cc1ccc(SCc2ccccc2)nc1 ZINC000072225402 385119615 /nfs/dbraw/zinc/11/96/15/385119615.db2.gz ZZSHBOMGVOQGHT-UHFFFAOYSA-N 0 0 229.304 3.186 40 0 BGABRN C[C@H](O)c1ccc(SCc2ccccc2)nc1 ZINC000072225408 385119607 /nfs/dbraw/zinc/11/96/07/385119607.db2.gz XULYKLPVHJLBLQ-NSHDSACASA-N 0 0 245.347 3.427 40 0 BGABRN C[C@@H](O)c1ccc(SCc2ccccc2)nc1 ZINC000072225409 259533230 /nfs/dbraw/zinc/53/32/30/259533230.db2.gz XULYKLPVHJLBLQ-LLVKDONJSA-N 0 0 245.347 3.427 40 0 BGABRN CCC(=O)c1ccc(N2CCCCCC2)nc1 ZINC000072225466 385122559 /nfs/dbraw/zinc/12/25/59/385122559.db2.gz RKIHZJVNSHBCQD-UHFFFAOYSA-N 0 0 232.327 3.055 40 0 BGABRN C=Cc1ccc(N2CCCCCC2)nc1 ZINC000072225480 385107268 /nfs/dbraw/zinc/10/72/68/385107268.db2.gz XWSHTWVNWGXVHJ-UHFFFAOYSA-N 0 0 202.301 3.105 40 0 BGABRN O=Cc1ccc(SC2CCCCC2)nc1 ZINC000072225712 385125510 /nfs/dbraw/zinc/12/55/10/385125510.db2.gz SONYVLWGFJVUBO-UHFFFAOYSA-N 0 0 221.325 3.319 40 0 BGABRN OCCc1ccc(SC2CCCCC2)nc1 ZINC000072225734 322908906 /nfs/dbraw/zinc/90/89/06/322908906.db2.gz DVVSWZLIFSBOEI-UHFFFAOYSA-N 0 0 237.368 3.041 40 0 BGABRN C[C@H](O)c1ccc(SC(C)(C)C)nc1 ZINC000072225742 385126061 /nfs/dbraw/zinc/12/60/61/385126061.db2.gz DKNYVCVLZZFFEZ-QMMMGPOBSA-N 0 0 211.330 3.026 40 0 BGABRN C[C@@H](O)c1ccc(SC(C)(C)C)nc1 ZINC000072225743 385124941 /nfs/dbraw/zinc/12/49/41/385124941.db2.gz DKNYVCVLZZFFEZ-MRVPVSSYSA-N 0 0 211.330 3.026 40 0 BGABRN CC[C@H](O)c1ccc(SC(C)(C)C)nc1 ZINC000072225744 385126164 /nfs/dbraw/zinc/12/61/64/385126164.db2.gz UFZMKZMIMXCFIP-JTQLQIEISA-N 0 0 225.357 3.416 40 0 BGABRN CC[C@@H](O)c1ccc(SC(C)(C)C)nc1 ZINC000072225745 322908909 /nfs/dbraw/zinc/90/89/09/322908909.db2.gz UFZMKZMIMXCFIP-SNVBAGLBSA-N 0 0 225.357 3.416 40 0 BGABRN C=Cc1ccc(N2CCc3ccccc3C2)nc1 ZINC000072225776 385125371 /nfs/dbraw/zinc/12/53/71/385125371.db2.gz DIQPCQQTESRZNH-UHFFFAOYSA-N 0 0 236.318 3.287 40 0 BGABRN C=Cc1ccc(N2CCc3ccccc32)nc1 ZINC000072225818 385126510 /nfs/dbraw/zinc/12/65/10/385126510.db2.gz ZMBKKXGGWWCGHE-UHFFFAOYSA-N 0 0 222.291 3.419 40 0 BGABRN Cc1cc(C(=O)c2ccccc2)cnc1Cl ZINC000072225859 322908912 /nfs/dbraw/zinc/90/89/12/322908912.db2.gz KLASUOGCJFWKAV-UHFFFAOYSA-N 0 0 231.682 3.274 40 0 BGABRN Cc1cc([C@H](O)c2ccccc2)cnc1Cl ZINC000072225864 322909039 /nfs/dbraw/zinc/90/90/39/322909039.db2.gz BCONJDVYOBLJAF-GFCCVEGCSA-N 0 0 233.698 3.125 40 0 BGABRN Cc1cc([C@@H](O)c2ccccc2)cnc1Cl ZINC000072225865 322909010 /nfs/dbraw/zinc/90/90/10/322909010.db2.gz BCONJDVYOBLJAF-LBPRGKRZSA-N 0 0 233.698 3.125 40 0 BGABRN Cc1cc(Cl)ncc1C(=O)c1ccccc1 ZINC000072225882 385125035 /nfs/dbraw/zinc/12/50/35/385125035.db2.gz NNSZUMRMSULFRI-UHFFFAOYSA-N 0 0 231.682 3.274 40 0 BGABRN Cc1cc(Cl)ncc1[C@H](O)c1ccccc1 ZINC000072225887 322908960 /nfs/dbraw/zinc/90/89/60/322908960.db2.gz NJXDOCNILUYZFJ-CYBMUJFWSA-N 0 0 233.698 3.125 40 0 BGABRN Cc1cc(Cl)ncc1[C@@H](O)c1ccccc1 ZINC000072225888 322908920 /nfs/dbraw/zinc/90/89/20/322908920.db2.gz NJXDOCNILUYZFJ-ZDUSSCGKSA-N 0 0 233.698 3.125 40 0 BGABRN Cc1cc(Cl)ncc1[C@H]([NH3+])c1ccccc1 ZINC000072225893 384248227 /nfs/dbraw/zinc/24/82/27/384248227.db2.gz FHEPTUZYSMOORT-CYBMUJFWSA-N 0 0 232.714 3.092 40 0 BGABRN Cc1nc(Cl)ccc1C(=O)c1ccccc1 ZINC000072225905 385126074 /nfs/dbraw/zinc/12/60/74/385126074.db2.gz AZOVMDGIYAFTAM-UHFFFAOYSA-N 0 0 231.682 3.274 40 0 BGABRN Cc1nc(Cl)ccc1[C@H](O)c1ccccc1 ZINC000072225910 385124365 /nfs/dbraw/zinc/12/43/65/385124365.db2.gz WFYODFWRUWJRSB-CYBMUJFWSA-N 0 0 233.698 3.125 40 0 BGABRN Cc1nc(Cl)ccc1[C@@H](O)c1ccccc1 ZINC000072225911 322908922 /nfs/dbraw/zinc/90/89/22/322908922.db2.gz WFYODFWRUWJRSB-ZDUSSCGKSA-N 0 0 233.698 3.125 40 0 BGABRN CCCCCc1ccc(NC(C)=O)s1 ZINC000072226032 259323044 /nfs/dbraw/zinc/32/30/44/259323044.db2.gz AQOJPPXIBXNBAU-UHFFFAOYSA-N 0 0 211.330 3.439 40 0 BGABRN COC(=O)c1ccc(-c2ccc(Cl)cc2)[nH]1 ZINC000072226046 384202386 /nfs/dbraw/zinc/20/23/86/384202386.db2.gz WKPCZYWFKVULBH-UHFFFAOYSA-N 0 0 235.670 3.122 40 0 BGABRN CCOc1ccc(CNc2ncccc2C)cc1 ZINC000072226346 170546373 /nfs/dbraw/zinc/54/63/73/170546373.db2.gz QJMSVDHNNOABRJ-UHFFFAOYSA-N 0 0 242.322 3.401 40 0 BGABRN CCCCCOc1ccc2ncc(N)cc2c1 ZINC000072226638 385128772 /nfs/dbraw/zinc/12/87/72/385128772.db2.gz SAIKAGUFWBZKCJ-UHFFFAOYSA-N 0 0 230.311 3.386 40 0 BGABRN Nc1cnc2cc(OCC3CCCC3)ccc2c1 ZINC000072226644 187276633 /nfs/dbraw/zinc/27/66/33/187276633.db2.gz BJWRUSMQHYHOSR-UHFFFAOYSA-N 0 0 242.322 3.386 40 0 BGABRN CC(C)CCc1ccc2ncc(CO)cc2c1 ZINC000072226649 344517042 /nfs/dbraw/zinc/51/70/42/344517042.db2.gz CKZYEVXNQVPLQU-UHFFFAOYSA-N 0 0 229.323 3.316 40 0 BGABRN COc1ccc2cc(C=O)ccc2c1Cl ZINC000072226999 175225171 /nfs/dbraw/zinc/22/51/71/175225171.db2.gz MIBRVVWXUBIHDD-UHFFFAOYSA-N 0 0 220.655 3.314 40 0 BGABRN COc1ccc2cc(N)ccc2c1Cl ZINC000072227000 175225185 /nfs/dbraw/zinc/22/51/85/175225185.db2.gz GBDHUPNYWPOQFZ-UHFFFAOYSA-N 0 0 207.660 3.084 40 0 BGABRN COc1ccc2cccc(N)c2c1Cl ZINC000072227001 175225786 /nfs/dbraw/zinc/22/57/86/175225786.db2.gz HTNKIHAPFFQLBJ-UHFFFAOYSA-N 0 0 207.660 3.084 40 0 BGABRN COC(=O)c1cc2occc2c(OC(C)C)c1 ZINC000072228353 385128819 /nfs/dbraw/zinc/12/88/19/385128819.db2.gz KEZMMWIAAPQFGF-UHFFFAOYSA-N 0 0 234.251 3.007 40 0 BGABRN CCCCOc1cc(C(=O)OC)cc2occc21 ZINC000072228355 385128350 /nfs/dbraw/zinc/12/83/50/385128350.db2.gz NEUHNMUKBLDUDT-UHFFFAOYSA-N 0 0 248.278 3.398 40 0 BGABRN CCCOc1cc(C(=O)OC)cc2occc21 ZINC000072228358 259322708 /nfs/dbraw/zinc/32/27/08/259322708.db2.gz RKCXCIUZEGFJFA-UHFFFAOYSA-N 0 0 234.251 3.008 40 0 BGABRN COC(=O)c1cc2oc(C)cc2c(OC(C)C)c1 ZINC000072228367 385128835 /nfs/dbraw/zinc/12/88/35/385128835.db2.gz BKRWTBMGHKXXHH-UHFFFAOYSA-N 0 0 248.278 3.315 40 0 BGABRN CCCOc1cc(C(=O)OC)cc2oc(C)cc21 ZINC000072228372 385128294 /nfs/dbraw/zinc/12/82/94/385128294.db2.gz ZDZAYRJONCVAJI-UHFFFAOYSA-N 0 0 248.278 3.317 40 0 BGABRN CCOc1ccc(Oc2ccc(C=O)o2)cc1 ZINC000072228400 259322486 /nfs/dbraw/zinc/32/24/86/259322486.db2.gz SPXXXJSGWDGUKH-UHFFFAOYSA-N 0 0 232.235 3.283 40 0 BGABRN CCCCC(=O)Nc1ccc2nc(N)sc2c1 ZINC000072229621 385922723 /nfs/dbraw/zinc/92/27/23/385922723.db2.gz GDNNLOSVJMKGIM-UHFFFAOYSA-N 0 0 249.339 3.007 40 0 BGABRN CC1(OC(=O)[C@@H]2C[C@H]3C=C[C@@H]2C3)CCCCC1 ZINC000072232651 168071612 /nfs/dbraw/zinc/07/16/12/168071612.db2.gz HUDHSZARDMJQOQ-YNEHKIRRSA-N 0 0 234.339 3.465 40 0 BGABRN CC1(OC(=O)[C@H]2C[C@H]3C=C[C@@H]2C3)CCCCC1 ZINC000072232652 168071190 /nfs/dbraw/zinc/07/11/90/168071190.db2.gz HUDHSZARDMJQOQ-XQQFMLRXSA-N 0 0 234.339 3.465 40 0 BGABRN Cc1cc(F)c(Br)cc1C ZINC000072232715 178074330 /nfs/dbraw/zinc/07/43/30/178074330.db2.gz QAQMEWQVHCIKMW-UHFFFAOYSA-N 0 0 203.054 3.205 40 0 BGABRN Clc1cnn(-c2ccc(Cl)cc2)c1 ZINC000072238823 180577623 /nfs/dbraw/zinc/57/76/23/180577623.db2.gz XCWKPGMSVNLEJD-UHFFFAOYSA-N 0 0 213.067 3.179 40 0 BGABRN CCOC(=O)Cc1coc2cc(C)cc(C)c12 ZINC000072242856 170235852 /nfs/dbraw/zinc/23/58/52/170235852.db2.gz XJLIMQOEWAVYOR-UHFFFAOYSA-N 0 0 232.279 3.155 40 0 BGABRN FC(F)(F)CCSc1ccccn1 ZINC000072263999 384203889 /nfs/dbraw/zinc/20/38/89/384203889.db2.gz XTNUFHZALZUDGF-UHFFFAOYSA-N 0 0 207.220 3.126 40 0 BGABRN CC[C@@](F)(Cl)C(F)(F)Br ZINC000072265600 171193053 /nfs/dbraw/zinc/19/30/53/171193053.db2.gz HHKKHXOFLQESJM-VKHMYHEASA-N 0 0 225.435 3.289 40 0 BGABRN CC[C@](F)(Cl)C(F)(F)Br ZINC000072265601 384359823 /nfs/dbraw/zinc/35/98/23/384359823.db2.gz HHKKHXOFLQESJM-GSVOUGTGSA-N 0 0 225.435 3.289 40 0 BGABRN O=C(c1ccccc1)C(F)(F)c1ccccn1 ZINC000072265973 384204729 /nfs/dbraw/zinc/20/47/29/384204729.db2.gz RKYUWMPXDMITKI-UHFFFAOYSA-N 0 0 233.217 3.056 40 0 BGABRN CCOc1c(Br)ccc(F)c1F ZINC000072266206 187276863 /nfs/dbraw/zinc/27/68/63/187276863.db2.gz FDFFRSVLMINCJW-UHFFFAOYSA-N 0 0 237.043 3.126 40 0 BGABRN Nc1c(Cl)cc(CF)cc1Br ZINC000072284540 343978529 /nfs/dbraw/zinc/97/85/29/343978529.db2.gz VVVCBTVSZPGDCR-UHFFFAOYSA-N 0 0 238.487 3.154 40 0 BGABRN Cc1cc(Br)nn1C1CCCC1 ZINC000072339542 526176653 /nfs/dbraw/zinc/17/66/53/526176653.db2.gz CRJGQUDVFBXPLQ-UHFFFAOYSA-N 0 0 229.121 3.069 40 0 BGABRN c1ccc(N2CCC(c3ccccn3)CC2)cc1 ZINC000072348449 132396186 /nfs/dbraw/zinc/39/61/86/132396186.db2.gz DVAMURDMVWBOGJ-UHFFFAOYSA-N 0 0 238.334 3.466 40 0 BGABRN c1ccc(N2CCC[C@@H]2c2ccccn2)cc1 ZINC000072356911 183414008 /nfs/dbraw/zinc/41/40/08/183414008.db2.gz KQHQVQUHFNZEJO-OAHLLOKOSA-N 0 0 224.307 3.423 40 0 BGABRN c1ccc(N2CCC[C@H]2c2ccccn2)cc1 ZINC000072356912 183413665 /nfs/dbraw/zinc/41/36/65/183413665.db2.gz KQHQVQUHFNZEJO-HNNXBMFYSA-N 0 0 224.307 3.423 40 0 BGABRN Cc1cc(C)nc([C@@H]2CCCC[N@H+]2C(C)C)n1 ZINC000072356993 384210324 /nfs/dbraw/zinc/21/03/24/384210324.db2.gz FMQATANVNTVCQX-ZDUSSCGKSA-N 0 0 233.359 3.029 40 0 BGABRN Cc1cc(C)nc([C@H]2CCCC[N@H+]2C(C)C)n1 ZINC000072356994 384209941 /nfs/dbraw/zinc/20/99/41/384209941.db2.gz FMQATANVNTVCQX-CYBMUJFWSA-N 0 0 233.359 3.029 40 0 BGABRN CC(C)(C)CC(=O)N1CCC[C@@H]1c1ccccn1 ZINC000072361373 384213103 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BGABRN Nc1cccc(Oc2cc(F)cc(F)c2)c1 ZINC000082564851 384237377 /nfs/dbraw/zinc/23/73/77/384237377.db2.gz FWFSRUCDLHUJHX-UHFFFAOYSA-N 0 0 221.206 3.339 40 0 BGABRN CC(C)n1c(C=O)nc2cccc(Cl)c21 ZINC000082583197 384692588 /nfs/dbraw/zinc/69/25/88/384692588.db2.gz YKDPNBIABXDQPT-UHFFFAOYSA-N 0 0 222.675 3.083 40 0 BGABRN c1ccc(Oc2ccc3c(c2)CCN3)cc1 ZINC000082595124 384695211 /nfs/dbraw/zinc/69/52/11/384695211.db2.gz WAMPOZQMXFFTML-UHFFFAOYSA-N 0 0 211.264 3.447 40 0 BGABRN Cc1[nH]c2ccc(OC(C)C)cc2c1C=O ZINC000082596503 384241084 /nfs/dbraw/zinc/24/10/84/384241084.db2.gz PSFAFFROPCBBPT-UHFFFAOYSA-N 0 0 217.268 3.076 40 0 BGABRN CCOc1ccc2c(c1)c(C(C)=O)c(C)n2C ZINC000082603028 384695355 /nfs/dbraw/zinc/69/53/55/384695355.db2.gz GRFHNNYVKFVHAX-UHFFFAOYSA-N 0 0 231.295 3.088 40 0 BGABRN CC(=O)c1c(C)[nH]c2ccc(OC(C)C)cc21 ZINC000082603112 188139192 /nfs/dbraw/zinc/13/91/92/188139192.db2.gz OPDYWXIHJFZIGD-UHFFFAOYSA-N 0 0 231.295 3.466 40 0 BGABRN Cc1cc(C(=O)C(F)(F)F)c(C)n1C(C)C ZINC000082604668 188294563 /nfs/dbraw/zinc/29/45/63/188294563.db2.gz BDJGBQPDKWCRNI-UHFFFAOYSA-N 0 0 233.233 3.431 40 0 BGABRN Cc1ccc(Oc2ccnc(Cl)c2)cn1 ZINC000082605615 384697292 /nfs/dbraw/zinc/69/72/92/384697292.db2.gz UVWUTLNZOKUILD-UHFFFAOYSA-N 0 0 220.659 3.231 40 0 BGABRN CC(=O)c1c(C)n(C)c2ccc(OC(C)C)cc21 ZINC000082610141 188139949 /nfs/dbraw/zinc/13/99/49/188139949.db2.gz KVEVGUOWGLJGLV-UHFFFAOYSA-N 0 0 245.322 3.477 40 0 BGABRN CC(C)CSc1ccc([C@@H](C)O)cc1 ZINC000082616747 384609496 /nfs/dbraw/zinc/60/94/96/384609496.db2.gz XCFVWFUBGGQPDJ-SNVBAGLBSA-N 0 0 210.342 3.488 40 0 BGABRN CC(C)CSc1ccc([C@H](C)O)cc1 ZINC000082616753 384609799 /nfs/dbraw/zinc/60/97/99/384609799.db2.gz XCFVWFUBGGQPDJ-JTQLQIEISA-N 0 0 210.342 3.488 40 0 BGABRN CCCC(=O)c1c[nH]c2ccc(F)cc12 ZINC000082643964 519881365 /nfs/dbraw/zinc/88/13/65/519881365.db2.gz RPDAIIRZUJKNSK-UHFFFAOYSA-N 0 0 205.232 3.290 40 0 BGABRN CCC[C@H](O)c1cccc(OC(C)C)c1 ZINC000082675506 384610553 /nfs/dbraw/zinc/61/05/53/384610553.db2.gz LUTBSWIVGLPUAL-ZDUSSCGKSA-N 0 0 208.301 3.307 40 0 BGABRN CCC[C@@H](O)c1cccc(OC(C)C)c1 ZINC000082675508 169412759 /nfs/dbraw/zinc/41/27/59/169412759.db2.gz LUTBSWIVGLPUAL-CYBMUJFWSA-N 0 0 208.301 3.307 40 0 BGABRN Cc1ccc([C@@H](O)c2cc(F)ccc2C)o1 ZINC000082675740 384701611 /nfs/dbraw/zinc/70/16/11/384701611.db2.gz UCSJXSDNMUBSIP-ZDUSSCGKSA-N 0 0 220.243 3.117 40 0 BGABRN Cc1ccc([C@H](O)c2cc(F)ccc2C)o1 ZINC000082675743 178916416 /nfs/dbraw/zinc/91/64/16/178916416.db2.gz UCSJXSDNMUBSIP-CYBMUJFWSA-N 0 0 220.243 3.117 40 0 BGABRN Cc1ccc([C@H](O)c2ccc(F)cc2C)o1 ZINC000082675753 384700177 /nfs/dbraw/zinc/70/01/77/384700177.db2.gz DCQAEMPLSSRYBK-CYBMUJFWSA-N 0 0 220.243 3.117 40 0 BGABRN Cc1ccc([C@@H](O)c2ccc(F)cc2C)o1 ZINC000082675756 178868804 /nfs/dbraw/zinc/86/88/04/178868804.db2.gz DCQAEMPLSSRYBK-ZDUSSCGKSA-N 0 0 220.243 3.117 40 0 BGABRN Cc1ccc([C@H](O)c2cc(C)cc(C)c2)o1 ZINC000082675768 384701470 /nfs/dbraw/zinc/70/14/70/384701470.db2.gz HFHNKACNGOMBPB-CQSZACIVSA-N 0 0 216.280 3.287 40 0 BGABRN Cc1ccc([C@@H](O)c2cc(C)cc(C)c2)o1 ZINC000082675770 384701448 /nfs/dbraw/zinc/70/14/48/384701448.db2.gz HFHNKACNGOMBPB-AWEZNQCLSA-N 0 0 216.280 3.287 40 0 BGABRN Cc1ccc([C@H](O)c2ccc(F)c(C)c2)o1 ZINC000082675793 384700259 /nfs/dbraw/zinc/70/02/59/384700259.db2.gz MOZCIRGXXRLTTK-CYBMUJFWSA-N 0 0 220.243 3.117 40 0 BGABRN Cc1ccc([C@@H](O)c2ccc(F)c(C)c2)o1 ZINC000082675795 384700581 /nfs/dbraw/zinc/70/05/81/384700581.db2.gz MOZCIRGXXRLTTK-ZDUSSCGKSA-N 0 0 220.243 3.117 40 0 BGABRN Cc1ccc([C@H](O)c2cccc(Cl)c2)o1 ZINC000082675859 384256481 /nfs/dbraw/zinc/25/64/81/384256481.db2.gz NZOOQWKNCFILQE-GFCCVEGCSA-N 0 0 222.671 3.323 40 0 BGABRN Cc1ccc([C@@H](O)c2cccc(Cl)c2)o1 ZINC000082675861 384544958 /nfs/dbraw/zinc/54/49/58/384544958.db2.gz NZOOQWKNCFILQE-LBPRGKRZSA-N 0 0 222.671 3.323 40 0 BGABRN O[C@@H](c1c(F)cccc1F)C1CCCC1 ZINC000082676549 183184891 /nfs/dbraw/zinc/18/48/91/183184891.db2.gz IKTCTDFQKUSKKQ-GFCCVEGCSA-N 0 0 212.239 3.188 40 0 BGABRN O[C@H](c1c(F)cccc1F)C1CCCC1 ZINC000082676551 183228151 /nfs/dbraw/zinc/22/81/51/183228151.db2.gz IKTCTDFQKUSKKQ-LBPRGKRZSA-N 0 0 212.239 3.188 40 0 BGABRN CC(C)[C@H](O)c1ccc(Br)cc1F ZINC000082676960 345908301 /nfs/dbraw/zinc/90/83/01/345908301.db2.gz UENIBTJCNAAWMS-JTQLQIEISA-N 0 0 247.107 3.278 40 0 BGABRN CC(C)[C@@H](O)c1ccc(Br)cc1F ZINC000082676963 345908223 /nfs/dbraw/zinc/90/82/23/345908223.db2.gz UENIBTJCNAAWMS-SNVBAGLBSA-N 0 0 247.107 3.278 40 0 BGABRN CCC[C@H](O)c1ccc(Cl)c(F)c1 ZINC000082677768 169521028 /nfs/dbraw/zinc/52/10/28/169521028.db2.gz IBAODSLSFQXQNW-JTQLQIEISA-N 0 0 202.656 3.313 40 0 BGABRN CCC[C@@H](O)c1ccc(Cl)c(F)c1 ZINC000082677772 169412376 /nfs/dbraw/zinc/41/23/76/169412376.db2.gz IBAODSLSFQXQNW-SNVBAGLBSA-N 0 0 202.656 3.313 40 0 BGABRN CCc1ccccc1[C@H](O)c1cccs1 ZINC000082677932 384610899 /nfs/dbraw/zinc/61/08/99/384610899.db2.gz LTIMXOKBCGBECK-ZDUSSCGKSA-N 0 0 218.321 3.392 40 0 BGABRN CCc1ccccc1[C@@H](O)c1cccs1 ZINC000082677934 384610309 /nfs/dbraw/zinc/61/03/09/384610309.db2.gz 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Clc1cccc(-c2ncc[nH]2)c1Cl ZINC000082733992 384744335 /nfs/dbraw/zinc/74/43/35/384744335.db2.gz WQZGIDHUBZJOGA-UHFFFAOYSA-N 0 0 213.067 3.384 40 0 BGABRN CC(C)CSc1cccc([C@@H](C)O)c1 ZINC000082761820 188295202 /nfs/dbraw/zinc/29/52/02/188295202.db2.gz WUMIMPLEBCZWGV-SNVBAGLBSA-N 0 0 210.342 3.488 40 0 BGABRN CC(C)CSc1cccc([C@H](C)O)c1 ZINC000082761821 188121632 /nfs/dbraw/zinc/12/16/32/188121632.db2.gz WUMIMPLEBCZWGV-JTQLQIEISA-N 0 0 210.342 3.488 40 0 BGABRN C=Cc1ccc(F)c(Br)c1 ZINC000082762075 345726788 /nfs/dbraw/zinc/72/67/88/345726788.db2.gz LCESPRDNNUVABS-UHFFFAOYSA-N 0 0 201.038 3.231 40 0 BGABRN Fc1cccc2c(Br)nccc12 ZINC000082766520 181004099 /nfs/dbraw/zinc/00/40/99/181004099.db2.gz MMUXEDGAYKKLLM-UHFFFAOYSA-N 0 0 226.048 3.136 40 0 BGABRN Cc1cnc(Br)c2ccccc12 ZINC000082766548 188007264 /nfs/dbraw/zinc/00/72/64/188007264.db2.gz IZLSEUQDOVQLRO-UHFFFAOYSA-N 0 0 222.085 3.306 40 0 BGABRN COc1ccc(Br)c2ccncc12 ZINC000082767294 175051351 /nfs/dbraw/zinc/05/13/51/175051351.db2.gz 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CCC(CC)c1cc(C)nn2cc(C)nc12 ZINC000085224884 168410840 /nfs/dbraw/zinc/41/08/40/168410840.db2.gz NGLDXBUBHKWYHD-UHFFFAOYSA-N 0 0 217.316 3.250 40 0 BGABRN Cc1cc2c3ccccc3[nH]c2c(C=O)c1O ZINC000085340986 178282055 /nfs/dbraw/zinc/28/20/55/178282055.db2.gz ZFNSJPOGARCMKS-UHFFFAOYSA-N 0 0 225.247 3.148 40 0 biogenic,in-vitro BGABRN COc1ccc2nc(C)ccc2c1Cl ZINC000085385438 175227580 /nfs/dbraw/zinc/22/75/80/175227580.db2.gz RURKYENOQRQKHH-UHFFFAOYSA-N 0 0 207.660 3.205 40 0 BGABRN Cc1cc(C)c2ccc(=O)c(Cl)c-2[nH]1 ZINC000085385442 385154030 /nfs/dbraw/zinc/15/40/30/385154030.db2.gz AOSVCXVISPDNLS-UHFFFAOYSA-N 0 0 207.660 3.211 40 0 BGABRN CSc1nc2c(cccc2Br)[nH]1 ZINC000085385799 175589327 /nfs/dbraw/zinc/58/93/27/175589327.db2.gz STANQORZMJIQBQ-UHFFFAOYSA-N 0 0 243.129 3.047 40 0 BGABRN Cc1cc(Br)c2cccnc2c1 ZINC000085385966 187797827 /nfs/dbraw/zinc/79/78/27/187797827.db2.gz QHAPDWADDKMBOI-UHFFFAOYSA-N 0 0 222.085 3.306 40 0 BGABRN Nc1nccc2cc(Cl)c(Cl)cc12 ZINC000085386192 385153067 /nfs/dbraw/zinc/15/30/67/385153067.db2.gz LXRKXJMZWGBMOV-UHFFFAOYSA-N 0 0 213.067 3.124 40 0 BGABRN Nc1nccc2ccc(Cl)c(Cl)c12 ZINC000085386196 385153507 /nfs/dbraw/zinc/15/35/07/385153507.db2.gz OLYMWGYDRIENHH-UHFFFAOYSA-N 0 0 213.067 3.124 40 0 BGABRN CCOC(=O)c1ccc2ncc(Cl)cc2c1 ZINC000085386302 170298738 /nfs/dbraw/zinc/29/87/38/170298738.db2.gz LVBZSQKILJZFMC-UHFFFAOYSA-N 0 0 235.670 3.065 40 0 BGABRN Cc1ccc2ccc(Br)nc2c1 ZINC000085386312 385154586 /nfs/dbraw/zinc/15/45/86/385154586.db2.gz YLXKCWUYAOTIOL-UHFFFAOYSA-N 0 0 222.085 3.306 40 0 BGABRN Cc1cc(F)cc2c(Br)ccnc12 ZINC000085386403 178079901 /nfs/dbraw/zinc/07/99/01/178079901.db2.gz WDVHQDJBYWFIPC-UHFFFAOYSA-N 0 0 240.075 3.445 40 0 BGABRN Cc1ccc(F)c2c(Br)ccnc12 ZINC000085386425 385152561 /nfs/dbraw/zinc/15/25/61/385152561.db2.gz LHMHXUWEMYZHBN-UHFFFAOYSA-N 0 0 240.075 3.445 40 0 BGABRN CCOC(=O)c1cnc(/C=C/c2ccccc2)o1 ZINC000085388648 170301942 /nfs/dbraw/zinc/30/19/42/170301942.db2.gz UEBYQWNQQMTRIG-CMDGGOBGSA-N 0 0 243.262 3.022 40 0 BGABRN CCCCOc1ccc(Br)c(N)c1 ZINC000085389604 344525075 /nfs/dbraw/zinc/52/50/75/344525075.db2.gz NSYASRCQYYKUMZ-UHFFFAOYSA-N 0 0 244.132 3.210 40 0 BGABRN CCc1ccc(O)c(-c2cscn2)c1 ZINC000085389634 171822547 /nfs/dbraw/zinc/82/25/47/171822547.db2.gz ZCQAAEOOEBWVEF-UHFFFAOYSA-N 0 0 205.282 3.078 40 0 BGABRN Oc1ccc(Cl)cc1-c1cscn1 ZINC000085389640 183272188 /nfs/dbraw/zinc/27/21/88/183272188.db2.gz RMKPGFLAGOPHSI-UHFFFAOYSA-N 0 0 211.673 3.169 40 0 BGABRN Cc1cc(O)c(-c2cscn2)cc1C ZINC000085389645 178194185 /nfs/dbraw/zinc/19/41/85/178194185.db2.gz IYLMEWCFETXOGP-UHFFFAOYSA-N 0 0 205.282 3.133 40 0 BGABRN CCc1ccc(O)c(-c2csc(C)n2)c1 ZINC000085389655 385150240 /nfs/dbraw/zinc/15/02/40/385150240.db2.gz XBEXYBDJZMBROA-UHFFFAOYSA-N 0 0 219.309 3.387 40 0 BGABRN Cc1nc(-c2cc(C)c(C)cc2O)cs1 ZINC000085389658 385150087 /nfs/dbraw/zinc/15/00/87/385150087.db2.gz KGUVBYPLBGRMBS-UHFFFAOYSA-N 0 0 219.309 3.441 40 0 BGABRN O=Cc1ncc(-c2ccc3c4c(cccc42)CC3)o1 ZINC000085390956 182876483 /nfs/dbraw/zinc/87/64/83/182876483.db2.gz BLPMKBGRSNVFOY-UHFFFAOYSA-N 0 0 249.269 3.406 40 0 BGABRN OCc1ncc(-c2ccc(F)c3ccccc23)o1 ZINC000085390968 183170629 /nfs/dbraw/zinc/17/06/29/183170629.db2.gz WCCZOYDHBJDWSO-UHFFFAOYSA-N 0 0 243.237 3.126 40 0 BGABRN NCc1ncc(-c2ccc(F)c3ccccc23)o1 ZINC000085390979 385156163 /nfs/dbraw/zinc/15/61/63/385156163.db2.gz FFLSKPAPXRSIJK-UHFFFAOYSA-N 0 0 242.253 3.093 40 0 BGABRN O=Cc1ncc(-c2ccc(F)c3ccccc23)o1 ZINC000085390984 182876207 /nfs/dbraw/zinc/87/62/07/182876207.db2.gz DRUSQSHBNDASQJ-UHFFFAOYSA-N 0 0 241.221 3.446 40 0 BGABRN CCn1cc(-c2ccc(N)c3ccccc23)cn1 ZINC000085390993 172148206 /nfs/dbraw/zinc/14/82/06/172148206.db2.gz JVYZZFHGHAVXNP-UHFFFAOYSA-N 0 0 237.306 3.305 40 0 BGABRN Nc1ncc(-c2cccc3ccccc32)o1 ZINC000085391089 385156842 /nfs/dbraw/zinc/15/68/42/385156842.db2.gz RTKUGSSNEWHBGJ-UHFFFAOYSA-N 0 0 210.236 3.077 40 0 BGABRN Nc1cc2c3c(cccc3c1Cl)CC2 ZINC000085391115 385156174 /nfs/dbraw/zinc/15/61/74/385156174.db2.gz GFNFJXWAKTZNIK-UHFFFAOYSA-N 0 0 203.672 3.174 40 0 BGABRN COCCO[C@@H](C)c1ccc(N)c2ccccc21 ZINC000085391357 174365598 /nfs/dbraw/zinc/36/55/98/174365598.db2.gz VXPYTYMHUDZEIY-NSHDSACASA-N 0 0 245.322 3.146 40 0 BGABRN COCCO[C@H](C)c1ccc(N)c2ccccc21 ZINC000085391361 174366602 /nfs/dbraw/zinc/36/66/02/174366602.db2.gz VXPYTYMHUDZEIY-LLVKDONJSA-N 0 0 245.322 3.146 40 0 BGABRN FC(F)(F)COc1ccc(-c2cn[nH]c2)cc1 ZINC000085391369 385156353 /nfs/dbraw/zinc/15/63/53/385156353.db2.gz XVIQCFLUMZLKNF-UHFFFAOYSA-N 0 0 242.200 3.018 40 0 BGABRN Nc1ncc(-c2ccc(F)c3ccccc23)o1 ZINC000085391430 385156039 /nfs/dbraw/zinc/15/60/39/385156039.db2.gz IHIRLPFAMFULTN-UHFFFAOYSA-N 0 0 228.226 3.216 40 0 BGABRN CC(=O)c1ccccc1OCC1CC(C)C1 ZINC000085391457 385156031 /nfs/dbraw/zinc/15/60/31/385156031.db2.gz ZMAZSJOVROKHQJ-UHFFFAOYSA-N 0 0 218.296 3.314 40 0 BGABRN CC(=O)c1cccc(OCC2CC(C)C2)c1 ZINC000085391460 385156309 /nfs/dbraw/zinc/15/63/09/385156309.db2.gz APICLHGRHVKKAO-UHFFFAOYSA-N 0 0 218.296 3.314 40 0 BGABRN CC(=O)c1ccc(OCC2CC(C)C2)cc1 ZINC000085391462 187285380 /nfs/dbraw/zinc/28/53/80/187285380.db2.gz BSCZUBRYZADMKT-UHFFFAOYSA-N 0 0 218.296 3.314 40 0 BGABRN CC(C)COc1ccc(-c2cn[nH]c2)cc1 ZINC000085391488 385156256 /nfs/dbraw/zinc/15/62/56/385156256.db2.gz PURZLRJMNKXYIM-UHFFFAOYSA-N 0 0 216.284 3.112 40 0 BGABRN CCCCOc1ccc(-c2cn[nH]c2)cc1 ZINC000085391493 344526707 /nfs/dbraw/zinc/52/67/07/344526707.db2.gz PFMJKEPWOKCAQF-UHFFFAOYSA-N 0 0 216.284 3.256 40 0 BGABRN CO[C@@H](C)c1ccc(N)c2ccccc21 ZINC000085391552 385156204 /nfs/dbraw/zinc/15/62/04/385156204.db2.gz XXUYMYNJRXBEQM-VIFPVBQESA-N 0 0 201.269 3.129 40 0 BGABRN CO[C@H](C)c1ccc(N)c2ccccc21 ZINC000085391555 385156452 /nfs/dbraw/zinc/15/64/52/385156452.db2.gz XXUYMYNJRXBEQM-SECBINFHSA-N 0 0 201.269 3.129 40 0 BGABRN Cn1cc(-c2cccc3ccccc32)cn1 ZINC000085391818 180627999 /nfs/dbraw/zinc/62/79/99/180627999.db2.gz FJYZLAUQNCEEPZ-UHFFFAOYSA-N 0 0 208.264 3.240 40 0 BGABRN CO[C@@H](C)c1ccc(O)c2ccccc21 ZINC000085391831 385156341 /nfs/dbraw/zinc/15/63/41/385156341.db2.gz OWMKUAXJYHSBNS-VIFPVBQESA-N 0 0 202.253 3.253 40 0 BGABRN CO[C@H](C)c1ccc(O)c2ccccc21 ZINC000085391836 385157117 /nfs/dbraw/zinc/15/71/17/385157117.db2.gz OWMKUAXJYHSBNS-SECBINFHSA-N 0 0 202.253 3.253 40 0 BGABRN Oc1cc(O)c2ccccc2c1Br ZINC000085392721 183260798 /nfs/dbraw/zinc/26/07/98/183260798.db2.gz PANRLVRJUNSUDA-UHFFFAOYSA-N 0 0 239.068 3.014 40 0 BGABRN CCCc1sc(C(=O)OC)cc1Cl ZINC000085393007 169610119 /nfs/dbraw/zinc/61/01/19/169610119.db2.gz MYQOZXJFOCEWHE-UHFFFAOYSA-N 0 0 218.705 3.141 40 0 BGABRN COC(=O)c1cc(Cl)c(CC(C)C)s1 ZINC000085393011 385159606 /nfs/dbraw/zinc/15/96/06/385159606.db2.gz CBVKOLOLEOSWMU-UHFFFAOYSA-N 0 0 232.732 3.387 40 0 BGABRN COC(=O)C1(Oc2ccc(C(C)(C)C)cc2)CC1 ZINC000085393155 385158956 /nfs/dbraw/zinc/15/89/56/385158956.db2.gz OBZVNRDTQWMAAA-UHFFFAOYSA-N 0 0 248.322 3.069 40 0 BGABRN Nc1ncc(-c2ccc3c4c(cccc42)CC3)o1 ZINC000085393756 385159784 /nfs/dbraw/zinc/15/97/84/385159784.db2.gz FQACAIDZKCCKHB-UHFFFAOYSA-N 0 0 236.274 3.176 40 0 BGABRN Nc1cc2c3c(cccc3c1Br)CC2 ZINC000085394484 385158805 /nfs/dbraw/zinc/15/88/05/385158805.db2.gz YPNFMEKICPNTQS-UHFFFAOYSA-N 0 0 248.123 3.283 40 0 BGABRN Nc1ccccc1OC[C@H]1C[C@H]1c1ccccc1 ZINC000085395164 181757124 /nfs/dbraw/zinc/75/71/24/181757124.db2.gz NCZLOBMTIKIFRW-KGLIPLIRSA-N 0 0 239.318 3.451 40 0 BGABRN Nc1ccccc1OC[C@H]1C[C@@H]1c1ccccc1 ZINC000085395165 385158885 /nfs/dbraw/zinc/15/88/85/385158885.db2.gz NCZLOBMTIKIFRW-ZIAGYGMSSA-N 0 0 239.318 3.451 40 0 BGABRN Nc1ccccc1OC[C@@H]1C[C@H]1c1ccccc1 ZINC000085395167 385159587 /nfs/dbraw/zinc/15/95/87/385159587.db2.gz NCZLOBMTIKIFRW-KBPBESRZSA-N 0 0 239.318 3.451 40 0 BGABRN Nc1ccccc1OC[C@@H]1C[C@@H]1c1ccccc1 ZINC000085395170 385159634 /nfs/dbraw/zinc/15/96/34/385159634.db2.gz NCZLOBMTIKIFRW-UONOGXRCSA-N 0 0 239.318 3.451 40 0 BGABRN Nc1cccc(OC[C@H]2C[C@H]2c2ccccc2)c1 ZINC000085395173 181746996 /nfs/dbraw/zinc/74/69/96/181746996.db2.gz WBQIQSHIJUOTPZ-CJNGLKHVSA-N 0 0 239.318 3.451 40 0 BGABRN Nc1cccc(OC[C@H]2C[C@@H]2c2ccccc2)c1 ZINC000085395178 385159073 /nfs/dbraw/zinc/15/90/73/385159073.db2.gz WBQIQSHIJUOTPZ-CZUORRHYSA-N 0 0 239.318 3.451 40 0 BGABRN Nc1cccc(OC[C@@H]2C[C@H]2c2ccccc2)c1 ZINC000085395182 385159722 /nfs/dbraw/zinc/15/97/22/385159722.db2.gz WBQIQSHIJUOTPZ-BBRMVZONSA-N 0 0 239.318 3.451 40 0 BGABRN Nc1cccc(OC[C@@H]2C[C@@H]2c2ccccc2)c1 ZINC000085395187 385159856 /nfs/dbraw/zinc/15/98/56/385159856.db2.gz WBQIQSHIJUOTPZ-XJKSGUPXSA-N 0 0 239.318 3.451 40 0 BGABRN COc1ccc(SCC(C)C)cc1N ZINC000085395228 384943097 /nfs/dbraw/zinc/94/30/97/384943097.db2.gz RHYHOFOYFQPAHV-UHFFFAOYSA-N 0 0 211.330 3.026 40 0 BGABRN CC[C@@H](C)Sc1ccc(OC)c(N)c1 ZINC000085395232 385159421 /nfs/dbraw/zinc/15/94/21/385159421.db2.gz YSBSPECDVVWUBE-MRVPVSSYSA-N 0 0 211.330 3.168 40 0 BGABRN CC[C@H](C)Sc1ccc(OC)c(N)c1 ZINC000085395236 171356863 /nfs/dbraw/zinc/35/68/63/171356863.db2.gz YSBSPECDVVWUBE-QMMMGPOBSA-N 0 0 211.330 3.168 40 0 BGABRN COc1ccc(-c2oncc2C)cc1Cl ZINC000085395280 175043492 /nfs/dbraw/zinc/04/34/92/175043492.db2.gz PJBCOALMSJIMKZ-UHFFFAOYSA-N 0 0 223.659 3.312 40 0 BGABRN COc1ccc(-c2n[nH]cc2C)cc1Cl ZINC000085395295 175029153 /nfs/dbraw/zinc/02/91/53/175029153.db2.gz LTVPSSVYJRWEFJ-UHFFFAOYSA-N 0 0 222.675 3.047 40 0 BGABRN Cc1ccc(OCc2ccc(C=O)o2)cc1C ZINC000085395337 178814538 /nfs/dbraw/zinc/81/45/38/178814538.db2.gz NEWJUEDBXZPROJ-UHFFFAOYSA-N 0 0 230.263 3.288 40 0 BGABRN O=Cc1ccc(CSc2ccccc2)o1 ZINC000085395363 385159705 /nfs/dbraw/zinc/15/97/05/385159705.db2.gz VQFUFNYNDLCCSC-UHFFFAOYSA-N 0 0 218.277 3.384 40 0 BGABRN CCOC(=O)c1oc2cccc(OCC)c2c1C ZINC000085395586 170309416 /nfs/dbraw/zinc/30/94/16/170309416.db2.gz BGKWTHRCQOPZKB-UHFFFAOYSA-N 0 0 248.278 3.317 40 0 BGABRN Cc1occc1CNc1cnn(CC(C)C)c1 ZINC000085395900 385159694 /nfs/dbraw/zinc/15/96/94/385159694.db2.gz PDMDMUZBIIUBGI-UHFFFAOYSA-N 0 0 233.315 3.053 40 0 BGABRN Cc1ccc(CNCc2cc(C)oc2C)o1 ZINC000085396050 385160879 /nfs/dbraw/zinc/16/08/79/385160879.db2.gz XZADWNGGKNXKOF-UHFFFAOYSA-N 0 0 219.284 3.088 40 0 BGABRN CCOC(=O)/C(Cl)=C/c1ccc(C)cc1 ZINC000085396898 170182759 /nfs/dbraw/zinc/18/27/59/170182759.db2.gz TTZWKCYBBDQONU-FLIBITNWSA-N 0 0 224.687 3.138 40 0 BGABRN CCOC(=O)/C(Cl)=C/c1ccccc1Cl ZINC000085396911 170182706 /nfs/dbraw/zinc/18/27/06/170182706.db2.gz LFYNCFSSWWWSCZ-YFHOEESVSA-N 0 0 245.105 3.483 40 0 BGABRN CCOC(=O)/C(Cl)=C/c1cccc(Cl)c1 ZINC000085396912 170182254 /nfs/dbraw/zinc/18/22/54/170182254.db2.gz YANLXLJLQWFEAD-YFHOEESVSA-N 0 0 245.105 3.483 40 0 BGABRN Cc1nnc(C(F)(F)Sc2ccccc2)o1 ZINC000085397056 180398893 /nfs/dbraw/zinc/39/88/93/180398893.db2.gz LUOFAETXTHCMCB-UHFFFAOYSA-N 0 0 242.250 3.220 40 0 BGABRN Cc1ccc(SC(F)(F)c2nnco2)cc1 ZINC000085397066 187972977 /nfs/dbraw/zinc/97/29/77/187972977.db2.gz QCEPMKGTHFDBMQ-UHFFFAOYSA-N 0 0 242.250 3.220 40 0 BGABRN FC(F)(F)c1ccnc(Cc2ccccc2)n1 ZINC000085397214 180897135 /nfs/dbraw/zinc/89/71/35/180897135.db2.gz XIBDIBDDKZPUIB-UHFFFAOYSA-N 0 0 238.212 3.086 40 0 BGABRN OCc1c2c([nH]c1-c1ccccc1)CCCC2 ZINC000085397301 183158796 /nfs/dbraw/zinc/15/87/96/183158796.db2.gz UKTQIJLZEHVVTB-UHFFFAOYSA-N 0 0 227.307 3.053 40 0 BGABRN Cc1sc(=NN)[nH]c1-c1cc(C)c(C)cc1C ZINC000085397344 385162320 /nfs/dbraw/zinc/16/23/20/385162320.db2.gz LKOAANKJEGRRMD-UHFFFAOYSA-N 0 0 247.367 3.329 40 0 BGABRN CCOC(=O)C12CCC(C)(CC1)C2(C)C ZINC000085398689 170191174 /nfs/dbraw/zinc/19/11/74/170191174.db2.gz OEPVQFPFFYBIOE-UHFFFAOYSA-N 0 0 210.317 3.156 40 0 BGABRN Cc1cnnc2c(Cl)cc(Cl)cc12 ZINC000085398970 385164442 /nfs/dbraw/zinc/16/44/42/385164442.db2.gz LEOCFGIRNNMWCO-UHFFFAOYSA-N 0 0 213.067 3.245 40 0 BGABRN Cc1cccc2nc(Br)ccc12 ZINC000085399099 179228532 /nfs/dbraw/zinc/22/85/32/179228532.db2.gz JLUGZSLNMLDVCQ-UHFFFAOYSA-N 0 0 222.085 3.306 40 0 BGABRN Fc1cccc2nc(Br)ccc12 ZINC000085399101 181008156 /nfs/dbraw/zinc/00/81/56/181008156.db2.gz KZVMLBOMTBTEFX-UHFFFAOYSA-N 0 0 226.048 3.136 40 0 BGABRN COC(=O)C1([C@@H]2CCCS2)CCCCC1 ZINC000085399331 385167408 /nfs/dbraw/zinc/16/74/08/385167408.db2.gz OWQFVJIZNNTKSV-JTQLQIEISA-N 0 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/nfs/dbraw/zinc/15/04/28/387150428.db2.gz JIXGZCFRNWIHBP-UHFFFAOYSA-N 0 0 233.492 3.223 40 0 BGABRN Cc1cc(C=O)c(Cl)cc1Br ZINC000085652789 387149718 /nfs/dbraw/zinc/14/97/18/387149718.db2.gz ARUHLGOZZDYPLK-UHFFFAOYSA-N 0 0 233.492 3.223 40 0 BGABRN CC(C)Cc1ccc([C@@H](C)[C@@H](C)O)cc1 ZINC000085658307 187285435 /nfs/dbraw/zinc/28/54/35/187285435.db2.gz RLEGSCHVTPDROH-NWDGAFQWSA-N 0 0 206.329 3.369 40 0 BGABRN CC(C)Cc1ccc([C@H](C)[C@@H](C)O)cc1 ZINC000085658309 385581341 /nfs/dbraw/zinc/58/13/41/385581341.db2.gz RLEGSCHVTPDROH-VXGBXAGGSA-N 0 0 206.329 3.369 40 0 BGABRN CC(C)Cc1ccc([C@@H](C)[C@H](C)O)cc1 ZINC000085658311 187972570 /nfs/dbraw/zinc/97/25/70/187972570.db2.gz RLEGSCHVTPDROH-RYUDHWBXSA-N 0 0 206.329 3.369 40 0 BGABRN CC(C)Cc1ccc([C@H](C)[C@H](C)O)cc1 ZINC000085658312 188142922 /nfs/dbraw/zinc/14/29/22/188142922.db2.gz RLEGSCHVTPDROH-NEPJUHHUSA-N 0 0 206.329 3.369 40 0 BGABRN Nc1ccc(F)cc1SC(F)(F)F ZINC000085933315 350495528 /nfs/dbraw/zinc/49/55/28/350495528.db2.gz 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CC(C)Oc1cccc([C@](C)(O)C2CC2)c1 ZINC000086336289 167308676 /nfs/dbraw/zinc/30/86/76/167308676.db2.gz JPZIDOLZBDSUFN-CQSZACIVSA-N 0 0 220.312 3.091 40 0 BGABRN CC(C)Oc1cccc([C@@](C)(O)C2CC2)c1 ZINC000086336290 167307782 /nfs/dbraw/zinc/30/77/82/167307782.db2.gz JPZIDOLZBDSUFN-AWEZNQCLSA-N 0 0 220.312 3.091 40 0 BGABRN CC(C)Oc1ccccc1[C@](C)(O)C1CC1 ZINC000086336294 385011002 /nfs/dbraw/zinc/01/10/02/385011002.db2.gz MRAVTUCUZKLSIC-CQSZACIVSA-N 0 0 220.312 3.091 40 0 BGABRN CC(C)Oc1ccccc1[C@@](C)(O)C1CC1 ZINC000086336297 385010417 /nfs/dbraw/zinc/01/04/17/385010417.db2.gz MRAVTUCUZKLSIC-AWEZNQCLSA-N 0 0 220.312 3.091 40 0 BGABRN CC(C)Oc1cccc([C@@](C)(O)C(C)C)c1 ZINC000086336305 167307802 /nfs/dbraw/zinc/30/78/02/167307802.db2.gz HKPFLMGLKICSQJ-AWEZNQCLSA-N 0 0 222.328 3.337 40 0 BGABRN CC(C)Oc1cccc([C@](C)(O)C(C)C)c1 ZINC000086336310 167308235 /nfs/dbraw/zinc/30/82/35/167308235.db2.gz HKPFLMGLKICSQJ-CQSZACIVSA-N 0 0 222.328 3.337 40 0 BGABRN CC(C)Oc1ccccc1[C@@](C)(O)C(C)C ZINC000086336313 188498574 /nfs/dbraw/zinc/49/85/74/188498574.db2.gz YPSYLMCZEMQGMA-AWEZNQCLSA-N 0 0 222.328 3.337 40 0 BGABRN CC(C)Oc1ccccc1[C@](C)(O)C(C)C ZINC000086336315 187285932 /nfs/dbraw/zinc/28/59/32/187285932.db2.gz YPSYLMCZEMQGMA-CQSZACIVSA-N 0 0 222.328 3.337 40 0 BGABRN CCC[C@](C)(O)c1cccc(OC(C)C)c1 ZINC000086336317 385011169 /nfs/dbraw/zinc/01/11/69/385011169.db2.gz OVZBOLPJYXLHFW-AWEZNQCLSA-N 0 0 222.328 3.481 40 0 BGABRN CCC[C@@](C)(O)c1cccc(OC(C)C)c1 ZINC000086336320 169459290 /nfs/dbraw/zinc/45/92/90/169459290.db2.gz OVZBOLPJYXLHFW-CQSZACIVSA-N 0 0 222.328 3.481 40 0 BGABRN CCC[C@](C)(O)c1ccccc1OC(C)C ZINC000086336330 385011768 /nfs/dbraw/zinc/01/17/68/385011768.db2.gz ZUTYYVNKECEWBB-AWEZNQCLSA-N 0 0 222.328 3.481 40 0 BGABRN CCC[C@@](C)(O)c1ccccc1OC(C)C ZINC000086336332 385011140 /nfs/dbraw/zinc/01/11/40/385011140.db2.gz ZUTYYVNKECEWBB-CQSZACIVSA-N 0 0 222.328 3.481 40 0 BGABRN CCC(O)(CC)c1cccc(OC(C)C)c1 ZINC000086336334 385010164 /nfs/dbraw/zinc/01/01/64/385010164.db2.gz 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CCC[C@@](C)(O)c1ccc(Cl)s1 ZINC000086336430 385012001 /nfs/dbraw/zinc/01/20/01/385012001.db2.gz QPVLQUNMPANWRP-SECBINFHSA-N 0 0 204.722 3.409 40 0 BGABRN CCC[C@](C)(O)c1cc(C)ccc1OC ZINC000086336442 387520871 /nfs/dbraw/zinc/52/08/71/387520871.db2.gz AOYQBJHSMUUCJD-ZDUSSCGKSA-N 0 0 208.301 3.011 40 0 BGABRN CCC[C@@](C)(O)c1cc(C)ccc1OC ZINC000086336444 387521175 /nfs/dbraw/zinc/52/11/75/387521175.db2.gz AOYQBJHSMUUCJD-CYBMUJFWSA-N 0 0 208.301 3.011 40 0 BGABRN CCC[C@](C)(O)c1cc(Cl)ccc1OC ZINC000086336465 387521192 /nfs/dbraw/zinc/52/11/92/387521192.db2.gz WSLKQPMAFOMJDA-LBPRGKRZSA-N 0 0 228.719 3.356 40 0 BGABRN CCC[C@@](C)(O)c1cc(Cl)ccc1OC ZINC000086336467 387520286 /nfs/dbraw/zinc/52/02/86/387520286.db2.gz WSLKQPMAFOMJDA-GFCCVEGCSA-N 0 0 228.719 3.356 40 0 BGABRN CCC[C@](C)(O)c1cccc(OCC)c1 ZINC000086336476 385772368 /nfs/dbraw/zinc/77/23/68/385772368.db2.gz XDAZWMVDPMJNAY-ZDUSSCGKSA-N 0 0 208.301 3.093 40 0 BGABRN CCC[C@@](C)(O)c1cccc(OCC)c1 ZINC000086336478 385771877 /nfs/dbraw/zinc/77/18/77/385771877.db2.gz XDAZWMVDPMJNAY-CYBMUJFWSA-N 0 0 208.301 3.093 40 0 BGABRN CCC[C@](C)(O)c1ccc(OCC)cc1 ZINC000086336482 384638470 /nfs/dbraw/zinc/63/84/70/384638470.db2.gz XBHUUOJNNMHVCF-ZDUSSCGKSA-N 0 0 208.301 3.093 40 0 BGABRN CCC[C@@](C)(O)c1ccc(OCC)cc1 ZINC000086336483 169458714 /nfs/dbraw/zinc/45/87/14/169458714.db2.gz XBHUUOJNNMHVCF-CYBMUJFWSA-N 0 0 208.301 3.093 40 0 BGABRN CCC(O)(CC)c1ccc(Cl)s1 ZINC000086336507 385009936 /nfs/dbraw/zinc/00/99/36/385009936.db2.gz DJHUHOWYZBMABS-UHFFFAOYSA-N 0 0 204.722 3.409 40 0 BGABRN CCOc1cccc(C(O)(CC)CC)c1 ZINC000086336509 205469258 /nfs/dbraw/zinc/46/92/58/205469258.db2.gz HSMWABWCDAGKQR-UHFFFAOYSA-N 0 0 208.301 3.093 40 0 BGABRN CCCCCOc1ccc(F)cc1[C@@H](C)O ZINC000087111725 385076006 /nfs/dbraw/zinc/07/60/06/385076006.db2.gz PMPCSQXKERMATH-SNVBAGLBSA-N 0 0 226.291 3.448 40 0 BGABRN CC(C)CCOc1ccc(F)cc1[C@@H](C)O ZINC000087111728 385075468 /nfs/dbraw/zinc/07/54/68/385075468.db2.gz UTOAKAWOFOJOAM-SNVBAGLBSA-N 0 0 226.291 3.304 40 0 BGABRN CCCCOc1ccc(F)cc1[C@@H](C)O ZINC000087111730 168918490 /nfs/dbraw/zinc/91/84/90/168918490.db2.gz ILVFMXYYLHTMEH-SECBINFHSA-N 0 0 212.264 3.058 40 0 BGABRN CCCCCOc1ccc(F)cc1[C@H](C)O ZINC000087111740 385073400 /nfs/dbraw/zinc/07/34/00/385073400.db2.gz PMPCSQXKERMATH-JTQLQIEISA-N 0 0 226.291 3.448 40 0 BGABRN CC(C)CCOc1ccc(F)cc1[C@H](C)O ZINC000087111743 166883836 /nfs/dbraw/zinc/88/38/36/166883836.db2.gz UTOAKAWOFOJOAM-JTQLQIEISA-N 0 0 226.291 3.304 40 0 BGABRN CCCCOc1ccc(F)cc1[C@H](C)O ZINC000087111745 346960822 /nfs/dbraw/zinc/96/08/22/346960822.db2.gz ILVFMXYYLHTMEH-VIFPVBQESA-N 0 0 212.264 3.058 40 0 BGABRN Cc1ccc(N)c(N2C[C@H](C)C[C@H](C)C2)c1 ZINC000087149426 385078798 /nfs/dbraw/zinc/07/87/98/385078798.db2.gz YHJQBGGQEKDNHE-TXEJJXNPSA-N 0 0 218.344 3.060 40 0 BGABRN Cc1ccc(N)c(N2C[C@@H](C)C[C@H](C)C2)c1 ZINC000087149427 385080194 /nfs/dbraw/zinc/08/01/94/385080194.db2.gz YHJQBGGQEKDNHE-RYUDHWBXSA-N 0 0 218.344 3.060 40 0 BGABRN Cc1ccc(N)c(N2C[C@H](C)C[C@@H](C)C2)c1 ZINC000087149429 132427001 /nfs/dbraw/zinc/42/70/01/132427001.db2.gz YHJQBGGQEKDNHE-VXGBXAGGSA-N 0 0 218.344 3.060 40 0 BGABRN Cc1ccc(N)c(NC2CCCCC2)c1 ZINC000087149448 384743675 /nfs/dbraw/zinc/74/36/75/384743675.db2.gz MFBSEDRVCLDECT-UHFFFAOYSA-N 0 0 204.317 3.322 40 0 BGABRN Cc1ncccc1Oc1ccnc(Cl)c1 ZINC000087153943 180227633 /nfs/dbraw/zinc/22/76/33/180227633.db2.gz ZECXEHGXTCPYDI-UHFFFAOYSA-N 0 0 220.659 3.231 40 0 BGABRN CC(=O)CCc1ccc(Cl)cc1F ZINC000087264667 187798698 /nfs/dbraw/zinc/79/86/98/187798698.db2.gz YPMJYPOEWFTHPY-UHFFFAOYSA-N 0 0 200.640 3.001 40 0 BGABRN CC(C)Oc1cccc(C(=O)C(C)C)c1 ZINC000087283948 167305031 /nfs/dbraw/zinc/30/50/31/167305031.db2.gz PMHLOBFSHUQMKC-UHFFFAOYSA-N 0 0 206.285 3.313 40 0 BGABRN C[C@@](O)(c1ccc(Cl)s1)C1CC1 ZINC000087335290 383825888 /nfs/dbraw/zinc/82/58/88/383825888.db2.gz YRDTXEDCZHSRJW-VIFPVBQESA-N 0 0 202.706 3.019 40 0 BGABRN C[C@](O)(c1ccc(Cl)s1)C1CC1 ZINC000087335292 383824780 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Cc1ccc(F)cc1-c1cccc(CCO)c1 ZINC000095727270 387001400 /nfs/dbraw/zinc/00/14/00/387001400.db2.gz QDIPTIPVSFWJGB-UHFFFAOYSA-N 0 0 230.282 3.336 40 0 BGABRN COc1ccc(C)cc1-c1ccc(CCO)cc1 ZINC000095727273 175072500 /nfs/dbraw/zinc/07/25/00/175072500.db2.gz OZOMQGAHRNYTEZ-UHFFFAOYSA-N 0 0 242.318 3.205 40 0 BGABRN COc1ccc(C)cc1-c1cccc(CCO)c1 ZINC000095727277 175072150 /nfs/dbraw/zinc/07/21/50/175072150.db2.gz WBZPGJMZNBHURZ-UHFFFAOYSA-N 0 0 242.318 3.205 40 0 BGABRN COc1ccc(-c2ccc(CCO)cc2)c(C)c1 ZINC000095727279 175032860 /nfs/dbraw/zinc/03/28/60/175032860.db2.gz DJOLPLATOBXXKQ-UHFFFAOYSA-N 0 0 242.318 3.205 40 0 BGABRN COc1ccc(-c2cccc(CCO)c2)c(C)c1 ZINC000095727283 175034037 /nfs/dbraw/zinc/03/40/37/175034037.db2.gz JTWJODOHCDEBOC-UHFFFAOYSA-N 0 0 242.318 3.205 40 0 BGABRN Cc1cc(Cl)ccc1[C@H](O)c1ccccn1 ZINC000095727369 178070173 /nfs/dbraw/zinc/07/01/73/178070173.db2.gz YPJWRXDOJRYWAY-ZDUSSCGKSA-N 0 0 233.698 3.125 40 0 BGABRN Cc1cc(Cl)ccc1[C@@H](O)c1ccccn1 ZINC000095727371 178069542 /nfs/dbraw/zinc/06/95/42/178069542.db2.gz YPJWRXDOJRYWAY-CYBMUJFWSA-N 0 0 233.698 3.125 40 0 BGABRN Cc1cc([C@H](O)c2ccccn2)ccc1Cl ZINC000095727373 178263856 /nfs/dbraw/zinc/26/38/56/178263856.db2.gz WAPXGKMPJOCVHQ-ZDUSSCGKSA-N 0 0 233.698 3.125 40 0 BGABRN Cc1cc([C@@H](O)c2ccccn2)ccc1Cl ZINC000095727376 178239330 /nfs/dbraw/zinc/23/93/30/178239330.db2.gz WAPXGKMPJOCVHQ-CYBMUJFWSA-N 0 0 233.698 3.125 40 0 BGABRN CCSc1ccc([C@H](O)c2ccccn2)cc1 ZINC000095727399 388783949 /nfs/dbraw/zinc/78/39/49/388783949.db2.gz MJTUVKBITUDRFR-AWEZNQCLSA-N 0 0 245.347 3.275 40 0 BGABRN CCSc1ccc([C@@H](O)c2ccccn2)cc1 ZINC000095727400 388784047 /nfs/dbraw/zinc/78/40/47/388784047.db2.gz MJTUVKBITUDRFR-CQSZACIVSA-N 0 0 245.347 3.275 40 0 BGABRN CC(C)c1cccc([C@H](O)c2ccccn2)c1 ZINC000095727415 388783624 /nfs/dbraw/zinc/78/36/24/388783624.db2.gz ZZLMNCUVKWYJFB-HNNXBMFYSA-N 0 0 227.307 3.287 40 0 BGABRN CC(C)c1cccc([C@@H](O)c2ccccn2)c1 ZINC000095727417 388783008 /nfs/dbraw/zinc/78/30/08/388783008.db2.gz ZZLMNCUVKWYJFB-OAHLLOKOSA-N 0 0 227.307 3.287 40 0 BGABRN CC(C)c1ccccc1[C@H](O)c1ccccn1 ZINC000095727421 387000532 /nfs/dbraw/zinc/00/05/32/387000532.db2.gz NOKBSQZILRQNJD-HNNXBMFYSA-N 0 0 227.307 3.287 40 0 BGABRN CC(C)c1ccccc1[C@@H](O)c1ccccn1 ZINC000095727424 387000794 /nfs/dbraw/zinc/00/07/94/387000794.db2.gz NOKBSQZILRQNJD-OAHLLOKOSA-N 0 0 227.307 3.287 40 0 BGABRN O[C@@H](c1ccco1)c1cc(F)cc(Cl)c1 ZINC000095727444 183228970 /nfs/dbraw/zinc/22/89/70/183228970.db2.gz IUNKYEAPQBWDDR-LLVKDONJSA-N 0 0 226.634 3.154 40 0 BGABRN O[C@H](c1ccco1)c1cc(F)cc(Cl)c1 ZINC000095727447 183184940 /nfs/dbraw/zinc/18/49/40/183184940.db2.gz IUNKYEAPQBWDDR-NSHDSACASA-N 0 0 226.634 3.154 40 0 BGABRN Cc1cc(Cl)ccc1[C@H](O)c1ccco1 ZINC000095727450 178070210 /nfs/dbraw/zinc/07/02/10/178070210.db2.gz DQKPKTBANWJFLA-LBPRGKRZSA-N 0 0 222.671 3.323 40 0 BGABRN Cc1cc(Cl)ccc1[C@@H](O)c1ccco1 ZINC000095727453 178069873 /nfs/dbraw/zinc/06/98/73/178069873.db2.gz DQKPKTBANWJFLA-GFCCVEGCSA-N 0 0 222.671 3.323 40 0 BGABRN Cc1cc([C@H](O)c2ccco2)ccc1Cl ZINC000095727455 178264031 /nfs/dbraw/zinc/26/40/31/178264031.db2.gz XXOPTDYZNYKYMZ-LBPRGKRZSA-N 0 0 222.671 3.323 40 0 BGABRN Cc1cc([C@@H](O)c2ccco2)ccc1Cl ZINC000095727459 178239417 /nfs/dbraw/zinc/23/94/17/178239417.db2.gz XXOPTDYZNYKYMZ-GFCCVEGCSA-N 0 0 222.671 3.323 40 0 BGABRN CCSc1ccc([C@H](O)c2ccco2)cc1 ZINC000095727469 384390365 /nfs/dbraw/zinc/39/03/65/384390365.db2.gz MTNIOLXCLMZAAZ-ZDUSSCGKSA-N 0 0 234.320 3.473 40 0 BGABRN CCSc1ccc([C@@H](O)c2ccco2)cc1 ZINC000095727472 384391177 /nfs/dbraw/zinc/39/11/77/384391177.db2.gz MTNIOLXCLMZAAZ-CYBMUJFWSA-N 0 0 234.320 3.473 40 0 BGABRN CC(C)c1cccc([C@H](O)c2ccco2)c1 ZINC000095727475 167637079 /nfs/dbraw/zinc/63/70/79/167637079.db2.gz BFADWZVYYVJPRQ-AWEZNQCLSA-N 0 0 216.280 3.485 40 0 BGABRN CC(C)c1cccc([C@@H](O)c2ccco2)c1 ZINC000095727477 387000851 /nfs/dbraw/zinc/00/08/51/387000851.db2.gz BFADWZVYYVJPRQ-CQSZACIVSA-N 0 0 216.280 3.485 40 0 BGABRN CC(C)c1ccccc1[C@H](O)c1ccco1 ZINC000095727480 167645386 /nfs/dbraw/zinc/64/53/86/167645386.db2.gz BMUBDMHMLTYQQL-AWEZNQCLSA-N 0 0 216.280 3.485 40 0 BGABRN CC(C)c1ccccc1[C@@H](O)c1ccco1 ZINC000095727484 386999898 /nfs/dbraw/zinc/99/98/98/386999898.db2.gz BMUBDMHMLTYQQL-CQSZACIVSA-N 0 0 216.280 3.485 40 0 BGABRN CSc1ccccc1[C@H](O)c1ccco1 ZINC000095727487 387000142 /nfs/dbraw/zinc/00/01/42/387000142.db2.gz QWNJFDYLOVLKLI-LBPRGKRZSA-N 0 0 220.293 3.083 40 0 BGABRN CSc1ccccc1[C@@H](O)c1ccco1 ZINC000095727489 387000676 /nfs/dbraw/zinc/00/06/76/387000676.db2.gz QWNJFDYLOVLKLI-GFCCVEGCSA-N 0 0 220.293 3.083 40 0 BGABRN CSc1ccc([C@H](O)c2ccco2)cc1 ZINC000095727493 387001175 /nfs/dbraw/zinc/00/11/75/387001175.db2.gz CTQLYYYBVSXLSD-LBPRGKRZSA-N 0 0 220.293 3.083 40 0 BGABRN CSc1ccc([C@@H](O)c2ccco2)cc1 ZINC000095727496 387000579 /nfs/dbraw/zinc/00/05/79/387000579.db2.gz CTQLYYYBVSXLSD-GFCCVEGCSA-N 0 0 220.293 3.083 40 0 BGABRN O[C@@H](c1ccoc1)c1cc(F)cc(Cl)c1 ZINC000095727498 183186611 /nfs/dbraw/zinc/18/66/11/183186611.db2.gz GTKDPWXDSMKAKK-NSHDSACASA-N 0 0 226.634 3.154 40 0 BGABRN O[C@H](c1ccoc1)c1cc(F)cc(Cl)c1 ZINC000095727501 183230829 /nfs/dbraw/zinc/23/08/29/183230829.db2.gz GTKDPWXDSMKAKK-LLVKDONJSA-N 0 0 226.634 3.154 40 0 BGABRN Cc1cc(Cl)ccc1[C@H](O)c1ccoc1 ZINC000095727505 178070569 /nfs/dbraw/zinc/07/05/69/178070569.db2.gz QFMVTBBVVBUPLF-GFCCVEGCSA-N 0 0 222.671 3.323 40 0 BGABRN Cc1cc(Cl)ccc1[C@@H](O)c1ccoc1 ZINC000095727508 178070211 /nfs/dbraw/zinc/07/02/11/178070211.db2.gz QFMVTBBVVBUPLF-LBPRGKRZSA-N 0 0 222.671 3.323 40 0 BGABRN Cc1cc([C@H](O)c2ccoc2)ccc1Cl ZINC000095727511 178264025 /nfs/dbraw/zinc/26/40/25/178264025.db2.gz KMFCSWMJHUUMDH-LBPRGKRZSA-N 0 0 222.671 3.323 40 0 BGABRN Cc1cc([C@@H](O)c2ccoc2)ccc1Cl ZINC000095727514 178238795 /nfs/dbraw/zinc/23/87/95/178238795.db2.gz KMFCSWMJHUUMDH-GFCCVEGCSA-N 0 0 222.671 3.323 40 0 BGABRN CCSc1ccc([C@H](O)c2ccoc2)cc1 ZINC000095727521 384390567 /nfs/dbraw/zinc/39/05/67/384390567.db2.gz HLHIARYTKMTMHX-ZDUSSCGKSA-N 0 0 234.320 3.473 40 0 BGABRN CCSc1ccc([C@@H](O)c2ccoc2)cc1 ZINC000095727524 384391043 /nfs/dbraw/zinc/39/10/43/384391043.db2.gz HLHIARYTKMTMHX-CYBMUJFWSA-N 0 0 234.320 3.473 40 0 BGABRN CC(C)c1cccc([C@H](O)c2ccoc2)c1 ZINC000095727528 386999918 /nfs/dbraw/zinc/99/99/18/386999918.db2.gz PRCFPKBKBYHMBY-AWEZNQCLSA-N 0 0 216.280 3.485 40 0 BGABRN CC(C)c1cccc([C@@H](O)c2ccoc2)c1 ZINC000095727530 387000890 /nfs/dbraw/zinc/00/08/90/387000890.db2.gz PRCFPKBKBYHMBY-CQSZACIVSA-N 0 0 216.280 3.485 40 0 BGABRN CC(C)c1ccccc1[C@H](O)c1ccoc1 ZINC000095727533 387000104 /nfs/dbraw/zinc/00/01/04/387000104.db2.gz XTESUKJECSISKM-CQSZACIVSA-N 0 0 216.280 3.485 40 0 BGABRN CC(C)c1ccccc1[C@@H](O)c1ccoc1 ZINC000095727536 167644515 /nfs/dbraw/zinc/64/45/15/167644515.db2.gz XTESUKJECSISKM-AWEZNQCLSA-N 0 0 216.280 3.485 40 0 BGABRN CSc1ccccc1[C@H](O)c1ccoc1 ZINC000095727538 387001597 /nfs/dbraw/zinc/00/15/97/387001597.db2.gz DTTVJPCLECHJDL-GFCCVEGCSA-N 0 0 220.293 3.083 40 0 BGABRN CSc1ccccc1[C@@H](O)c1ccoc1 ZINC000095727541 175584620 /nfs/dbraw/zinc/58/46/20/175584620.db2.gz DTTVJPCLECHJDL-LBPRGKRZSA-N 0 0 220.293 3.083 40 0 BGABRN CSc1ccc([C@H](O)c2ccoc2)cc1 ZINC000095727545 387000326 /nfs/dbraw/zinc/00/03/26/387000326.db2.gz FOJXUDRAYMMHOV-LBPRGKRZSA-N 0 0 220.293 3.083 40 0 BGABRN CSc1ccc([C@@H](O)c2ccoc2)cc1 ZINC000095727548 387000428 /nfs/dbraw/zinc/00/04/28/387000428.db2.gz FOJXUDRAYMMHOV-GFCCVEGCSA-N 0 0 220.293 3.083 40 0 BGABRN Cc1ccc([C@H](O)c2ccc(F)c(Cl)c2)o1 ZINC000095727551 178916325 /nfs/dbraw/zinc/91/63/25/178916325.db2.gz IYWXKQQXQHGQDQ-GFCCVEGCSA-N 0 0 240.661 3.462 40 0 BGABRN Cc1ccc([C@@H](O)c2ccc(F)c(Cl)c2)o1 ZINC000095727554 178868777 /nfs/dbraw/zinc/86/87/77/178868777.db2.gz IYWXKQQXQHGQDQ-LBPRGKRZSA-N 0 0 240.661 3.462 40 0 BGABRN Cc1ccc([C@H](O)c2cc(F)cc(Cl)c2)o1 ZINC000095727557 385589988 /nfs/dbraw/zinc/58/99/88/385589988.db2.gz RTBPQQQDODWKPU-GFCCVEGCSA-N 0 0 240.661 3.462 40 0 BGABRN Cc1ccc([C@@H](O)c2cc(F)cc(Cl)c2)o1 ZINC000095727560 178868747 /nfs/dbraw/zinc/86/87/47/178868747.db2.gz RTBPQQQDODWKPU-LBPRGKRZSA-N 0 0 240.661 3.462 40 0 BGABRN Cc1ccc([C@H](O)c2ccc(Cl)c(F)c2)o1 ZINC000095727563 178916404 /nfs/dbraw/zinc/91/64/04/178916404.db2.gz MXYIPOKKJMEBFP-GFCCVEGCSA-N 0 0 240.661 3.462 40 0 BGABRN Cc1ccc([C@@H](O)c2ccc(Cl)c(F)c2)o1 ZINC000095727566 178869408 /nfs/dbraw/zinc/86/94/08/178869408.db2.gz MXYIPOKKJMEBFP-LBPRGKRZSA-N 0 0 240.661 3.462 40 0 BGABRN COc1c(C)cc([C@@H](O)c2ccc(C)o2)cc1C ZINC000095727586 384390749 /nfs/dbraw/zinc/39/07/49/384390749.db2.gz MMYDQHPLUZWKDT-CQSZACIVSA-N 0 0 246.306 3.295 40 0 BGABRN COc1c(C)cc([C@H](O)c2ccc(C)o2)cc1C ZINC000095727588 174925082 /nfs/dbraw/zinc/92/50/82/174925082.db2.gz MMYDQHPLUZWKDT-AWEZNQCLSA-N 0 0 246.306 3.295 40 0 BGABRN CCc1ccccc1[C@H](O)c1ccc(C)o1 ZINC000095727591 385590198 /nfs/dbraw/zinc/59/01/98/385590198.db2.gz TZPRTDKQAUJSEQ-AWEZNQCLSA-N 0 0 216.280 3.232 40 0 BGABRN CCc1ccccc1[C@@H](O)c1ccc(C)o1 ZINC000095727594 385590433 /nfs/dbraw/zinc/59/04/33/385590433.db2.gz TZPRTDKQAUJSEQ-CQSZACIVSA-N 0 0 216.280 3.232 40 0 BGABRN Cc1ccc([C@@H](O)c2ccc(C)c(F)c2)o1 ZINC000095727603 384389644 /nfs/dbraw/zinc/38/96/44/384389644.db2.gz LLNCRDBFQYKVGM-ZDUSSCGKSA-N 0 0 220.243 3.117 40 0 BGABRN Cc1ccc([C@H](O)c2ccc(C)c(F)c2)o1 ZINC000095727606 178916304 /nfs/dbraw/zinc/91/63/04/178916304.db2.gz LLNCRDBFQYKVGM-CYBMUJFWSA-N 0 0 220.243 3.117 40 0 BGABRN CSc1ccccc1[C@@H](O)c1ccc(C)o1 ZINC000095727619 385590886 /nfs/dbraw/zinc/59/08/86/385590886.db2.gz CKLXPAZZWDFWCE-CYBMUJFWSA-N 0 0 234.320 3.392 40 0 BGABRN CSc1ccccc1[C@H](O)c1ccc(C)o1 ZINC000095727622 385590188 /nfs/dbraw/zinc/59/01/88/385590188.db2.gz CKLXPAZZWDFWCE-ZDUSSCGKSA-N 0 0 234.320 3.392 40 0 BGABRN Cc1ccc([C@H](O)c2cc(F)c(F)c(F)c2)o1 ZINC000095727625 385590498 /nfs/dbraw/zinc/59/04/98/385590498.db2.gz WZPDAOVZVFAAPD-GFCCVEGCSA-N 0 0 242.196 3.087 40 0 BGABRN Cc1ccc([C@@H](O)c2cc(F)c(F)c(F)c2)o1 ZINC000095727628 385589845 /nfs/dbraw/zinc/58/98/45/385589845.db2.gz WZPDAOVZVFAAPD-LBPRGKRZSA-N 0 0 242.196 3.087 40 0 BGABRN CCCCc1ccc([C@H](O)c2cccn2C)cc1 ZINC000095727630 169024318 /nfs/dbraw/zinc/02/43/18/169024318.db2.gz TYSNDPYSPLBXIF-INIZCTEOSA-N 0 0 243.350 3.449 40 0 BGABRN CCCCc1ccc([C@@H](O)c2cccn2C)cc1 ZINC000095727635 169022846 /nfs/dbraw/zinc/02/28/46/169022846.db2.gz TYSNDPYSPLBXIF-MRXNPFEDSA-N 0 0 243.350 3.449 40 0 BGABRN Cn1cccc1[C@@H](O)c1ccc(C(C)(C)C)cc1 ZINC000095727636 385589448 /nfs/dbraw/zinc/58/94/48/385589448.db2.gz JORUYAPGJCTZMB-HNNXBMFYSA-N 0 0 243.350 3.404 40 0 BGABRN Cn1cccc1[C@H](O)c1ccc(C(C)(C)C)cc1 ZINC000095727639 385589995 /nfs/dbraw/zinc/58/99/95/385589995.db2.gz JORUYAPGJCTZMB-OAHLLOKOSA-N 0 0 243.350 3.404 40 0 BGABRN Cc1cc(Cl)ccc1[C@H](O)c1cccn1C ZINC000095727661 178069659 /nfs/dbraw/zinc/06/96/59/178069659.db2.gz VJFCXTYMIQGXKE-ZDUSSCGKSA-N 0 0 235.714 3.069 40 0 BGABRN Cc1cc(Cl)ccc1[C@@H](O)c1cccn1C ZINC000095727664 178070706 /nfs/dbraw/zinc/07/07/06/178070706.db2.gz VJFCXTYMIQGXKE-CYBMUJFWSA-N 0 0 235.714 3.069 40 0 BGABRN Cc1cc([C@H](O)c2cccn2C)ccc1Cl ZINC000095727666 178264824 /nfs/dbraw/zinc/26/48/24/178264824.db2.gz JJNBKRNPWOPTCF-ZDUSSCGKSA-N 0 0 235.714 3.069 40 0 BGABRN Cc1cc([C@@H](O)c2cccn2C)ccc1Cl ZINC000095727668 178239463 /nfs/dbraw/zinc/23/94/63/178239463.db2.gz JJNBKRNPWOPTCF-CYBMUJFWSA-N 0 0 235.714 3.069 40 0 BGABRN CCSc1ccc([C@H](O)c2cccn2C)cc1 ZINC000095727783 385591790 /nfs/dbraw/zinc/59/17/90/385591790.db2.gz UBYVZDLPKZRROK-AWEZNQCLSA-N 0 0 247.363 3.219 40 0 BGABRN CCSc1ccc([C@@H](O)c2cccn2C)cc1 ZINC000095727785 385591719 /nfs/dbraw/zinc/59/17/19/385591719.db2.gz UBYVZDLPKZRROK-CQSZACIVSA-N 0 0 247.363 3.219 40 0 BGABRN Cn1cccc1[C@H](O)c1cccc2ccccc21 ZINC000095727877 385592086 /nfs/dbraw/zinc/59/20/86/385592086.db2.gz HDKGJPQKHVHBOO-MRXNPFEDSA-N 0 0 237.302 3.260 40 0 BGABRN Cn1cccc1[C@@H](O)c1cccc2ccccc21 ZINC000095727880 385591602 /nfs/dbraw/zinc/59/16/02/385591602.db2.gz HDKGJPQKHVHBOO-INIZCTEOSA-N 0 0 237.302 3.260 40 0 BGABRN Cn1cccc1[C@H](O)c1ccc2ccccc2c1 ZINC000095727883 385592614 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248.228 3.356 40 0 BGABRN O=Cc1cccc(COc2ccc(F)c(F)c2)c1 ZINC000095738906 387004387 /nfs/dbraw/zinc/00/43/87/387004387.db2.gz FJNWOHFSNLGKAB-UHFFFAOYSA-N 0 0 248.228 3.356 40 0 BGABRN O=Cc1ccccc1COc1ccc(F)c(F)c1 ZINC000095738907 387004468 /nfs/dbraw/zinc/00/44/68/387004468.db2.gz XSQOPRIGKUFMRA-UHFFFAOYSA-N 0 0 248.228 3.356 40 0 BGABRN O=Cc1ccc(COc2cc(F)cc(F)c2)cc1 ZINC000095738909 182867841 /nfs/dbraw/zinc/86/78/41/182867841.db2.gz CDIIUFIUUMBZFN-UHFFFAOYSA-N 0 0 248.228 3.356 40 0 BGABRN O=Cc1cccc(COc2cc(F)cc(F)c2)c1 ZINC000095738911 387005355 /nfs/dbraw/zinc/00/53/55/387005355.db2.gz REPYWPDSZRBTHO-UHFFFAOYSA-N 0 0 248.228 3.356 40 0 BGABRN O=Cc1ccccc1COc1cc(F)cc(F)c1 ZINC000095738912 387004684 /nfs/dbraw/zinc/00/46/84/387004684.db2.gz KLCGAIGJVXNQDL-UHFFFAOYSA-N 0 0 248.228 3.356 40 0 BGABRN O=Cc1ccc(COc2ccc(F)cc2F)cc1 ZINC000095738916 387004555 /nfs/dbraw/zinc/00/45/55/387004555.db2.gz SDZDULMYJZZYIL-UHFFFAOYSA-N 0 0 248.228 3.356 40 0 BGABRN O=Cc1cccc(COc2ccc(F)cc2F)c1 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ZINC000095739071 171187346 /nfs/dbraw/zinc/18/73/46/171187346.db2.gz LEWKWYZGBIUVEZ-OAHLLOKOSA-N 0 0 230.307 3.466 40 0 BGABRN CC[C@](C)(O)c1cc(F)cc(Cl)c1 ZINC000095739072 386543806 /nfs/dbraw/zinc/54/38/06/386543806.db2.gz XJCDFJKCTATKHB-JTQLQIEISA-N 0 0 202.656 3.097 40 0 BGABRN CC[C@@](C)(O)c1cc(F)cc(Cl)c1 ZINC000095739073 171187052 /nfs/dbraw/zinc/18/70/52/171187052.db2.gz XJCDFJKCTATKHB-SNVBAGLBSA-N 0 0 202.656 3.097 40 0 BGABRN CC(C)(O)c1ccc(F)c2ccccc21 ZINC000095739210 188365013 /nfs/dbraw/zinc/36/50/13/188365013.db2.gz YOROIQBWLCYNKF-UHFFFAOYSA-N 0 0 204.244 3.206 40 0 BGABRN COc1c(C)cc([C@](C)(O)C(C)C)cc1C ZINC000095739236 387004883 /nfs/dbraw/zinc/00/48/83/387004883.db2.gz HIDUHKJRDHRJPY-CQSZACIVSA-N 0 0 222.328 3.176 40 0 BGABRN COc1c(C)cc([C@@](C)(O)C(C)C)cc1C ZINC000095739237 387004615 /nfs/dbraw/zinc/00/46/15/387004615.db2.gz HIDUHKJRDHRJPY-AWEZNQCLSA-N 0 0 222.328 3.176 40 0 BGABRN Cc1cc(C)c([C@](C)(O)C(C)C)c(C)c1 ZINC000095739239 177876612 /nfs/dbraw/zinc/87/66/12/177876612.db2.gz CBPAYNOYHRDNQY-CQSZACIVSA-N 0 0 206.329 3.475 40 0 BGABRN Cc1cc(C)c([C@@](C)(O)C(C)C)c(C)c1 ZINC000095739241 385793448 /nfs/dbraw/zinc/79/34/48/385793448.db2.gz CBPAYNOYHRDNQY-AWEZNQCLSA-N 0 0 206.329 3.475 40 0 BGABRN CSc1ccc([C@@](C)(O)C(C)C)cc1 ZINC000095739246 386543549 /nfs/dbraw/zinc/54/35/49/386543549.db2.gz QOFUAHFRZCVWCS-LBPRGKRZSA-N 0 0 210.342 3.272 40 0 BGABRN CSc1ccc([C@](C)(O)C(C)C)cc1 ZINC000095739247 386542842 /nfs/dbraw/zinc/54/28/42/386542842.db2.gz QOFUAHFRZCVWCS-GFCCVEGCSA-N 0 0 210.342 3.272 40 0 BGABRN CC(C)[C@](C)(O)c1ccc(F)c(Cl)c1 ZINC000095739252 386543603 /nfs/dbraw/zinc/54/36/03/386543603.db2.gz XIWMDBRGANOORY-NSHDSACASA-N 0 0 216.683 3.343 40 0 BGABRN CC(C)[C@@](C)(O)c1ccc(F)c(Cl)c1 ZINC000095739253 386543414 /nfs/dbraw/zinc/54/34/14/386543414.db2.gz XIWMDBRGANOORY-LLVKDONJSA-N 0 0 216.683 3.343 40 0 BGABRN CC(C)[C@](C)(O)c1ccc(Cl)c(F)c1 ZINC000095739254 386544167 /nfs/dbraw/zinc/54/41/67/386544167.db2.gz CPMGMDSYWDWVAG-NSHDSACASA-N 0 0 216.683 3.343 40 0 BGABRN CC(C)[C@@](C)(O)c1ccc(Cl)c(F)c1 ZINC000095739256 386544237 /nfs/dbraw/zinc/54/42/37/386544237.db2.gz CPMGMDSYWDWVAG-LLVKDONJSA-N 0 0 216.683 3.343 40 0 BGABRN CSc1ccccc1[C@@](C)(O)C(C)C ZINC000095739258 386543709 /nfs/dbraw/zinc/54/37/09/386543709.db2.gz WMMNXDIWMKSCEG-LBPRGKRZSA-N 0 0 210.342 3.272 40 0 BGABRN CSc1ccccc1[C@](C)(O)C(C)C ZINC000095739260 386544064 /nfs/dbraw/zinc/54/40/64/386544064.db2.gz WMMNXDIWMKSCEG-GFCCVEGCSA-N 0 0 210.342 3.272 40 0 BGABRN CCN(CC)c1ccc([C@](C)(O)C(C)C)cc1 ZINC000095739262 385792409 /nfs/dbraw/zinc/79/24/09/385792409.db2.gz WAMXVWIRPRVYCK-OAHLLOKOSA-N 0 0 235.371 3.396 40 0 BGABRN CCN(CC)c1ccc([C@@](C)(O)C(C)C)cc1 ZINC000095739265 169805076 /nfs/dbraw/zinc/80/50/76/169805076.db2.gz WAMXVWIRPRVYCK-HNNXBMFYSA-N 0 0 235.371 3.396 40 0 BGABRN CC(C)[C@](C)(O)c1cc(F)cc(Cl)c1 ZINC000095739272 386543687 /nfs/dbraw/zinc/54/36/87/386543687.db2.gz FUMCJRTUNOTDAP-NSHDSACASA-N 0 0 216.683 3.343 40 0 BGABRN CC(C)[C@@](C)(O)c1cc(F)cc(Cl)c1 ZINC000095739273 191912781 /nfs/dbraw/zinc/91/27/81/191912781.db2.gz FUMCJRTUNOTDAP-LLVKDONJSA-N 0 0 216.683 3.343 40 0 BGABRN CSc1cccc([C@@](C)(O)C(C)C)c1 ZINC000095739288 386543627 /nfs/dbraw/zinc/54/36/27/386543627.db2.gz KFYYAGNLKMAVGR-LBPRGKRZSA-N 0 0 210.342 3.272 40 0 BGABRN CSc1cccc([C@](C)(O)C(C)C)c1 ZINC000095739289 175582322 /nfs/dbraw/zinc/58/23/22/175582322.db2.gz KFYYAGNLKMAVGR-GFCCVEGCSA-N 0 0 210.342 3.272 40 0 BGABRN CCC[C@](C)(O)c1cc(F)c(F)c(F)c1 ZINC000095739302 385792243 /nfs/dbraw/zinc/79/22/43/385792243.db2.gz YBPVDJUZQFPLRG-NSHDSACASA-N 0 0 218.218 3.112 40 0 BGABRN CCC[C@@](C)(O)c1cc(F)c(F)c(F)c1 ZINC000095739303 385792691 /nfs/dbraw/zinc/79/26/91/385792691.db2.gz YBPVDJUZQFPLRG-LLVKDONJSA-N 0 0 218.218 3.112 40 0 BGABRN CCC[C@](C)(O)c1cc(C)c(OC)c(C)c1 ZINC000095739308 169554923 /nfs/dbraw/zinc/55/49/23/169554923.db2.gz NTAMSKULSNZFNF-AWEZNQCLSA-N 0 0 222.328 3.320 40 0 BGABRN CCC[C@@](C)(O)c1cc(C)c(OC)c(C)c1 ZINC000095739309 387004675 /nfs/dbraw/zinc/00/46/75/387004675.db2.gz NTAMSKULSNZFNF-CQSZACIVSA-N 0 0 222.328 3.320 40 0 BGABRN CCC[C@](C)(O)c1ccc(SC)cc1 ZINC000095739314 169555215 /nfs/dbraw/zinc/55/52/15/169555215.db2.gz VCVYHFYXPIQASE-LBPRGKRZSA-N 0 0 210.342 3.416 40 0 BGABRN CCC[C@@](C)(O)c1ccc(SC)cc1 ZINC000095739315 169458829 /nfs/dbraw/zinc/45/88/29/169458829.db2.gz VCVYHFYXPIQASE-GFCCVEGCSA-N 0 0 210.342 3.416 40 0 BGABRN CCC[C@](C)(O)c1ccc(F)c(Cl)c1 ZINC000095739321 169555450 /nfs/dbraw/zinc/55/54/50/169555450.db2.gz LLDZHWGEKKYBCZ-NSHDSACASA-N 0 0 216.683 3.487 40 0 BGABRN CCC[C@@](C)(O)c1ccc(F)c(Cl)c1 ZINC000095739322 386543060 /nfs/dbraw/zinc/54/30/60/386543060.db2.gz LLDZHWGEKKYBCZ-LLVKDONJSA-N 0 0 216.683 3.487 40 0 BGABRN CCC[C@](C)(O)c1ccc(Cl)c(F)c1 ZINC000095739323 386544021 /nfs/dbraw/zinc/54/40/21/386544021.db2.gz UANWHHUSCSHQJU-NSHDSACASA-N 0 0 216.683 3.487 40 0 BGABRN CCC[C@@](C)(O)c1ccc(Cl)c(F)c1 ZINC000095739324 386544364 /nfs/dbraw/zinc/54/43/64/386544364.db2.gz UANWHHUSCSHQJU-LLVKDONJSA-N 0 0 216.683 3.487 40 0 BGABRN CCC[C@](C)(O)c1ccccc1SC ZINC000095739325 385795676 /nfs/dbraw/zinc/79/56/76/385795676.db2.gz RORPZSWRQJTJEP-LBPRGKRZSA-N 0 0 210.342 3.416 40 0 BGABRN CCC[C@@](C)(O)c1ccccc1SC ZINC000095739326 385795611 /nfs/dbraw/zinc/79/56/11/385795611.db2.gz RORPZSWRQJTJEP-GFCCVEGCSA-N 0 0 210.342 3.416 40 0 BGABRN CCC[C@](C)(O)c1cc(F)cc(Cl)c1 ZINC000095739337 386543297 /nfs/dbraw/zinc/54/32/97/386543297.db2.gz NZPCSFPVXJVLND-NSHDSACASA-N 0 0 216.683 3.487 40 0 BGABRN CCC[C@@](C)(O)c1cc(F)cc(Cl)c1 ZINC000095739338 386543796 /nfs/dbraw/zinc/54/37/96/386543796.db2.gz NZPCSFPVXJVLND-LLVKDONJSA-N 0 0 216.683 3.487 40 0 BGABRN CCC[C@](C)(O)c1cccc(SC)c1 ZINC000095739354 387004488 /nfs/dbraw/zinc/00/44/88/387004488.db2.gz LNESDCWOWKOKDD-LBPRGKRZSA-N 0 0 210.342 3.416 40 0 BGABRN CCC[C@@](C)(O)c1cccc(SC)c1 ZINC000095739355 169458933 /nfs/dbraw/zinc/45/89/33/169458933.db2.gz LNESDCWOWKOKDD-GFCCVEGCSA-N 0 0 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386543209 /nfs/dbraw/zinc/54/32/09/386543209.db2.gz CKIQBHJQRIDKLP-UHFFFAOYSA-N 0 0 216.683 3.487 40 0 BGABRN CCC(O)(CC)c1ccccc1SC ZINC000095739393 388785230 /nfs/dbraw/zinc/78/52/30/388785230.db2.gz BWSQSZBQAUFWBJ-UHFFFAOYSA-N 0 0 210.342 3.416 40 0 BGABRN CCC(O)(CC)c1cc(F)cc(Cl)c1 ZINC000095739400 386543426 /nfs/dbraw/zinc/54/34/26/386543426.db2.gz QJTFJBHUWXKSRA-UHFFFAOYSA-N 0 0 216.683 3.487 40 0 BGABRN CCC(O)(CC)c1cccc(SC)c1 ZINC000095739411 168426744 /nfs/dbraw/zinc/42/67/44/168426744.db2.gz ZBSYQGUSNOKOJN-UHFFFAOYSA-N 0 0 210.342 3.416 40 0 BGABRN CCC(O)(CC)c1ccc(OC)c(C)c1 ZINC000095739414 384452093 /nfs/dbraw/zinc/45/20/93/384452093.db2.gz ZILXOSUQUNXCCC-UHFFFAOYSA-N 0 0 208.301 3.011 40 0 BGABRN COc1cc(C(=O)CC(C)C)cc(F)c1F ZINC000095739484 385795228 /nfs/dbraw/zinc/79/52/28/385795228.db2.gz PREGVFCABVKIHL-UHFFFAOYSA-N 0 0 228.238 3.202 40 0 BGABRN COc1cc(F)ccc1C(=O)CC(C)C ZINC000095739486 174993685 /nfs/dbraw/zinc/99/36/85/174993685.db2.gz WGVBYFMWYPVNMA-UHFFFAOYSA-N 0 0 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219.288 3.059 40 0 BGABRN Cc1nn(C(C)C)cc1NCCc1ccccc1 ZINC000256049964 188020948 /nfs/dbraw/zinc/02/09/48/188020948.db2.gz CBZLEUNYPXAMMZ-UHFFFAOYSA-N 0 0 243.354 3.427 40 0 BGABRN CCCCNc1cc(C)n(CC(C)C)n1 ZINC000256050052 168877626 /nfs/dbraw/zinc/87/76/26/168877626.db2.gz CLNDZZVGCKGTGG-UHFFFAOYSA-N 0 0 209.337 3.060 40 0 BGABRN CC(C)n1nccc1NCc1cccc(F)c1 ZINC000256050077 398040842 /nfs/dbraw/zinc/04/08/42/398040842.db2.gz COEDIWFWYOPUAR-UHFFFAOYSA-N 0 0 233.290 3.215 40 0 BGABRN Cc1cn(C(C)C)nc1NCc1ccccc1 ZINC000256050113 387859098 /nfs/dbraw/zinc/85/90/98/387859098.db2.gz CSVHAXVKGBMWDG-UHFFFAOYSA-N 0 0 229.327 3.385 40 0 BGABRN Cc1cn(C(C)C)nc1NCCC(C)C ZINC000256050177 179557466 /nfs/dbraw/zinc/55/74/66/179557466.db2.gz DBDGOVQXXXVGEM-UHFFFAOYSA-N 0 0 209.337 3.230 40 0 BGABRN COc1ccc(/C=C/c2ccccc2)nc1 ZINC000256050337 344145541 /nfs/dbraw/zinc/14/55/41/344145541.db2.gz DQTNRXFIQAJLGG-BQYQJAHWSA-N 0 0 211.264 3.261 40 0 BGABRN CCCn1cc(NCc2cccs2)c(C)n1 ZINC000256050378 387859327 /nfs/dbraw/zinc/85/93/27/387859327.db2.gz DUNYPZQPGLGMJR-UHFFFAOYSA-N 0 0 235.356 3.275 40 0 BGABRN CC(C)CNc1cnn(C2CCCC2)c1 ZINC000256050460 167019571 /nfs/dbraw/zinc/01/95/71/167019571.db2.gz FBUZTHSTMZJFBJ-UHFFFAOYSA-N 0 0 207.321 3.066 40 0 BGABRN CCCn1cc(NCc2ccc(F)cc2)c(C)n1 ZINC000256050569 387858751 /nfs/dbraw/zinc/85/87/51/387858751.db2.gz FNZQLRLMVQIOCD-UHFFFAOYSA-N 0 0 247.317 3.353 40 0 BGABRN CC(C)n1nccc1NCc1ccccc1 ZINC000256050575 167798284 /nfs/dbraw/zinc/79/82/84/167798284.db2.gz FPIWGVIXELJMCM-UHFFFAOYSA-N 0 0 215.300 3.076 40 0 BGABRN Cc1nn(C(C)C)cc1NCc1ccccc1 ZINC000256050597 387858940 /nfs/dbraw/zinc/85/89/40/387858940.db2.gz FRLINSMIVXPBEY-UHFFFAOYSA-N 0 0 229.327 3.385 40 0 BGABRN Cc1cc(NCc2ccco2)nn1CC(C)C ZINC000256050649 178174768 /nfs/dbraw/zinc/17/47/68/178174768.db2.gz FZLSBFPNBLHWPO-UHFFFAOYSA-N 0 0 233.315 3.053 40 0 BGABRN CC(C)n1cc(NCc2ccc(F)s2)cn1 ZINC000256050759 387858522 /nfs/dbraw/zinc/85/85/22/387858522.db2.gz GJPYCJFCTILDFF-UHFFFAOYSA-N 0 0 239.319 3.277 40 0 BGABRN CCCCCNc1ccn([C@H](C)CC)n1 ZINC000256050764 387858629 /nfs/dbraw/zinc/85/86/29/387858629.db2.gz GKFVZASRUTYHAG-LLVKDONJSA-N 0 0 209.337 3.456 40 0 BGABRN CCCCCNc1ccn([C@@H](C)CC)n1 ZINC000256050765 168722635 /nfs/dbraw/zinc/72/26/35/168722635.db2.gz GKFVZASRUTYHAG-NSHDSACASA-N 0 0 209.337 3.456 40 0 BGABRN Cc1ccc(N2Cc3ccccc3C2=O)c(C)c1 ZINC000256050803 370634939 /nfs/dbraw/zinc/63/49/39/370634939.db2.gz GOWIJQLZUWSGCO-UHFFFAOYSA-N 0 0 237.302 3.464 40 0 BGABRN CCCCCNc1cn(C(F)F)nc1C ZINC000256051074 168722377 /nfs/dbraw/zinc/72/23/77/168722377.db2.gz HPFDXRQVDKPNLV-UHFFFAOYSA-N 0 0 217.263 3.189 40 0 BGABRN CC[C@@H](C)n1ccc(NCc2ccccc2)n1 ZINC000256051110 170810334 /nfs/dbraw/zinc/81/03/34/170810334.db2.gz HTLLFVWRXBTVML-GFCCVEGCSA-N 0 0 229.327 3.466 40 0 BGABRN CC[C@H](C)n1ccc(NCc2ccccc2)n1 ZINC000256051111 387857776 /nfs/dbraw/zinc/85/77/76/387857776.db2.gz HTLLFVWRXBTVML-LBPRGKRZSA-N 0 0 229.327 3.466 40 0 BGABRN Cc1nn(C(C)C)cc1NCc1cccs1 ZINC000256051144 188193444 /nfs/dbraw/zinc/19/34/44/188193444.db2.gz HXVKDCUDFTWCGY-UHFFFAOYSA-N 0 0 235.356 3.446 40 0 BGABRN Cc1nn(CC(C)C)cc1NCCC(C)C ZINC000256051148 180385714 /nfs/dbraw/zinc/38/57/14/180385714.db2.gz HYQSQFOURJLDQX-UHFFFAOYSA-N 0 0 223.364 3.306 40 0 BGABRN COc1ccc(CNc2ccnn2C(C)C)cc1 ZINC000256051209 188192961 /nfs/dbraw/zinc/19/29/61/188192961.db2.gz IEAQDIMOOZLCKV-UHFFFAOYSA-N 0 0 245.326 3.085 40 0 BGABRN COC(=O)CCCc1cnc2cc(C)ccc2c1 ZINC000256051339 370636221 /nfs/dbraw/zinc/63/62/21/370636221.db2.gz ITFGBBBZDICJFS-UHFFFAOYSA-N 0 0 243.306 3.039 40 0 BGABRN CCCCNc1cn(CC(C)C)nc1C ZINC000256051442 387858053 /nfs/dbraw/zinc/85/80/53/387858053.db2.gz JEKRRKXPQADKAA-UHFFFAOYSA-N 0 0 209.337 3.060 40 0 BGABRN Fc1ccc(CNc2ccn(C(F)F)n2)s1 ZINC000256051572 387858162 /nfs/dbraw/zinc/85/81/62/387858162.db2.gz JSAWCRCJRGAGIJ-UHFFFAOYSA-N 0 0 247.245 3.091 40 0 BGABRN Cc1nn(C(F)F)cc1NCc1cccs1 ZINC000256051580 188369390 /nfs/dbraw/zinc/36/93/90/188369390.db2.gz JSYONFQNWRBHJM-UHFFFAOYSA-N 0 0 243.282 3.260 40 0 BGABRN Cc1cc(NCc2ccccc2)nn1CC(C)C ZINC000256051662 178173394 /nfs/dbraw/zinc/17/33/94/178173394.db2.gz KBSFUESJCASNRU-UHFFFAOYSA-N 0 0 243.354 3.460 40 0 BGABRN CCn1cc(NCc2ccc(F)s2)c(C)n1 ZINC000256051883 172185317 /nfs/dbraw/zinc/18/53/17/172185317.db2.gz KWRXHUHZVDAQJY-UHFFFAOYSA-N 0 0 239.319 3.024 40 0 BGABRN CCCCCNc1cn(C(C)C)nc1C ZINC000256051904 387860632 /nfs/dbraw/zinc/86/06/32/387860632.db2.gz KZRVRQYLUADLBP-UHFFFAOYSA-N 0 0 209.337 3.375 40 0 BGABRN CCCCCNc1cn(CC(C)C)nc1C ZINC000256051987 168722523 /nfs/dbraw/zinc/72/25/23/168722523.db2.gz LKLZHFZWSJOZCX-UHFFFAOYSA-N 0 0 223.364 3.450 40 0 BGABRN CCn1nc(C)cc1NCc1ccc(F)s1 ZINC000256052147 387861269 /nfs/dbraw/zinc/86/12/69/387861269.db2.gz MBMAZEULEYYQAL-UHFFFAOYSA-N 0 0 239.319 3.024 40 0 BGABRN Cc1cn(C(C)C)nc1NCc1cccs1 ZINC000256052156 387861169 /nfs/dbraw/zinc/86/11/69/387861169.db2.gz MCISWEZDWXJYLI-UHFFFAOYSA-N 0 0 235.356 3.446 40 0 BGABRN CC(C)(C)[C@H](F)COc1ccccc1N ZINC000256052166 370636094 /nfs/dbraw/zinc/63/60/94/370636094.db2.gz MDRCVLGTTDRDMX-LLVKDONJSA-N 0 0 211.280 3.032 40 0 BGABRN CC(C)(C)[C@@H](F)COc1ccccc1N ZINC000256052167 370635710 /nfs/dbraw/zinc/63/57/10/370635710.db2.gz MDRCVLGTTDRDMX-NSHDSACASA-N 0 0 211.280 3.032 40 0 BGABRN Fc1ccc(CNc2ccnn2C(F)F)s1 ZINC000256052221 387860551 /nfs/dbraw/zinc/86/05/51/387860551.db2.gz MLEVMTUCONMWEQ-UHFFFAOYSA-N 0 0 247.245 3.091 40 0 BGABRN CCCn1cc(NCc2ccccc2)c(C)n1 ZINC000256052351 387861018 /nfs/dbraw/zinc/86/10/18/387861018.db2.gz MYYZJLAAEUCHEY-UHFFFAOYSA-N 0 0 229.327 3.214 40 0 BGABRN Cc1cn(C(C)C)nc1NCc1cccc(O)c1 ZINC000256052359 387860009 /nfs/dbraw/zinc/86/00/09/387860009.db2.gz NAATZLCLXFRXLR-UHFFFAOYSA-N 0 0 245.326 3.090 40 0 BGABRN CC(C)n1nccc1NCc1cccs1 ZINC000256052546 387860787 /nfs/dbraw/zinc/86/07/87/387860787.db2.gz NTQPSGACUWLOHY-UHFFFAOYSA-N 0 0 221.329 3.138 40 0 BGABRN CCCCCNc1cn(CCC)nc1C ZINC000256052680 387860574 /nfs/dbraw/zinc/86/05/74/387860574.db2.gz OGXQTNSLGNXMCW-UHFFFAOYSA-N 0 0 209.337 3.204 40 0 BGABRN Cc1nn(CC(C)C)cc1NCc1ccccc1 ZINC000256052798 180386386 /nfs/dbraw/zinc/38/63/86/180386386.db2.gz OSRXPSPRAQEGRE-UHFFFAOYSA-N 0 0 243.354 3.460 40 0 BGABRN Cc1cn(C(C)C)nc1NCCc1ccccc1 ZINC000256052965 387861226 /nfs/dbraw/zinc/86/12/26/387861226.db2.gz PJYGYBGXJBDTFZ-UHFFFAOYSA-N 0 0 243.354 3.427 40 0 BGABRN CC(C)n1ccc(NCc2ccc(F)s2)n1 ZINC000256053065 387860836 /nfs/dbraw/zinc/86/08/36/387860836.db2.gz PVINQEYACNLQJQ-UHFFFAOYSA-N 0 0 239.319 3.277 40 0 BGABRN CC(C)n1nccc1NCc1ccc(F)s1 ZINC000256053071 387861214 /nfs/dbraw/zinc/86/12/14/387861214.db2.gz PVTMREGWSVHLCW-UHFFFAOYSA-N 0 0 239.319 3.277 40 0 BGABRN CC[C@@H](C)n1ccc(NCc2cccc(O)c2)n1 ZINC000256053129 387861253 /nfs/dbraw/zinc/86/12/53/387861253.db2.gz QDPLZXKBDAYFFP-LLVKDONJSA-N 0 0 245.326 3.172 40 0 BGABRN CC[C@H](C)n1ccc(NCc2cccc(O)c2)n1 ZINC000256053130 387860401 /nfs/dbraw/zinc/86/04/01/387860401.db2.gz QDPLZXKBDAYFFP-NSHDSACASA-N 0 0 245.326 3.172 40 0 BGABRN CCCCCNc1cc(C)n(CC(C)C)n1 ZINC000256053142 387861013 /nfs/dbraw/zinc/86/10/13/387861013.db2.gz QFEQQBFGKJZJLV-UHFFFAOYSA-N 0 0 223.364 3.450 40 0 BGABRN Cc1nn(C(F)F)cc1NCCC(C)C ZINC000256053186 188369985 /nfs/dbraw/zinc/36/99/85/188369985.db2.gz QKHICVVDEQJFRF-UHFFFAOYSA-N 0 0 217.263 3.045 40 0 BGABRN Cc1nn(C(C)C)cc1NCCC(C)C ZINC000256053192 387861347 /nfs/dbraw/zinc/86/13/47/387861347.db2.gz QLVMHCRNYGRXNM-UHFFFAOYSA-N 0 0 209.337 3.230 40 0 BGABRN CCCCCNc1nn(C(C)C)cc1C ZINC000256053322 387860592 /nfs/dbraw/zinc/86/05/92/387860592.db2.gz QZFWMONYBIAPIE-UHFFFAOYSA-N 0 0 209.337 3.375 40 0 BGABRN CC(=O)c1csc(COCc2ccccc2)n1 ZINC000256053750 351033472 /nfs/dbraw/zinc/03/34/72/351033472.db2.gz SRALZNDIMIDAOS-UHFFFAOYSA-N 0 0 247.319 3.063 40 0 BGABRN COc1cccc(CNc2ccnn2C(C)C)c1 ZINC000256053767 175269101 /nfs/dbraw/zinc/26/91/01/175269101.db2.gz STLJEVMXDVTBOY-UHFFFAOYSA-N 0 0 245.326 3.085 40 0 BGABRN c1c(C2CCCCC2)n[nH]c1C1CCOCC1 ZINC000256053770 370637031 /nfs/dbraw/zinc/63/70/31/370637031.db2.gz STWGKXRGZKBTPN-UHFFFAOYSA-N 0 0 234.343 3.351 40 0 BGABRN CC[C@@H](C)n1ccc(NCCC(C)C)n1 ZINC000256053826 387863468 /nfs/dbraw/zinc/86/34/68/387863468.db2.gz TVBDIMUGFCVUKD-LLVKDONJSA-N 0 0 209.337 3.312 40 0 BGABRN CC[C@H](C)n1ccc(NCCC(C)C)n1 ZINC000256053827 387862669 /nfs/dbraw/zinc/86/26/69/387862669.db2.gz TVBDIMUGFCVUKD-NSHDSACASA-N 0 0 209.337 3.312 40 0 BGABRN Fc1cccc(CNc2ccn(C(F)F)n2)c1 ZINC000256053859 180997733 /nfs/dbraw/zinc/99/77/33/180997733.db2.gz TXWHQLOJRRVJDE-UHFFFAOYSA-N 0 0 241.216 3.029 40 0 BGABRN CCCCNc1cnn(C2CCCC2)c1 ZINC000256053952 387862702 /nfs/dbraw/zinc/86/27/02/387862702.db2.gz UICSIGJGHWYLIN-UHFFFAOYSA-N 0 0 207.321 3.210 40 0 BGABRN CCCn1cc(NCCC(C)C)c(C)n1 ZINC000256053962 169620593 /nfs/dbraw/zinc/62/05/93/169620593.db2.gz UJMAMJFHFHPJCP-UHFFFAOYSA-N 0 0 209.337 3.060 40 0 BGABRN Cn1nc(C2CC2)cc1NCc1ccc(F)cc1 ZINC000256054019 180803285 /nfs/dbraw/zinc/80/32/85/180803285.db2.gz UQLAZKQAQWKRNR-UHFFFAOYSA-N 0 0 245.301 3.049 40 0 BGABRN c1coc(CNc2cnn(C3CCCC3)c2)c1 ZINC000256054046 387862993 /nfs/dbraw/zinc/86/29/93/387862993.db2.gz USXDASITUDAFGD-UHFFFAOYSA-N 0 0 231.299 3.203 40 0 BGABRN CC(C)n1nccc1NCc1ccc(F)cc1 ZINC000256054107 387861932 /nfs/dbraw/zinc/86/19/32/387861932.db2.gz UYSXOSKENQFVKQ-UHFFFAOYSA-N 0 0 233.290 3.215 40 0 BGABRN COc1nc(-c2ccccc2)sc1C(C)=O ZINC000256054215 370638005 /nfs/dbraw/zinc/63/80/05/370638005.db2.gz VLZSPEGYRFOHQJ-UHFFFAOYSA-N 0 0 233.292 3.021 40 0 BGABRN FC(F)(F)C1(c2cnccc2Cl)CC1 ZINC000256054269 370638389 /nfs/dbraw/zinc/63/83/89/370638389.db2.gz VQXBJFRDUJOTOX-UHFFFAOYSA-N 0 0 221.609 3.329 40 0 BGABRN Cc1cccc(N2Cc3ccccc3C2=O)c1 ZINC000256054307 344146847 /nfs/dbraw/zinc/14/68/47/344146847.db2.gz VVHFFJOHEVLWCE-UHFFFAOYSA-N 0 0 223.275 3.155 40 0 BGABRN Cn1nc(C2CC2)cc1NCc1cccc(F)c1 ZINC000256054372 180803962 /nfs/dbraw/zinc/80/39/62/180803962.db2.gz WALWTIWGIHIXPG-UHFFFAOYSA-N 0 0 245.301 3.049 40 0 BGABRN FC(F)(F)C1(c2cccnc2Cl)CC1 ZINC000256054376 370632402 /nfs/dbraw/zinc/63/24/02/370632402.db2.gz WAPOKCYRIMTINL-UHFFFAOYSA-N 0 0 221.609 3.329 40 0 BGABRN Cc1cc(NCCC(C)C)nn1CC(C)C ZINC000256054459 178158722 /nfs/dbraw/zinc/15/87/22/178158722.db2.gz WIVFUCCEAGENGB-UHFFFAOYSA-N 0 0 223.364 3.306 40 0 BGABRN CCn1cc(C)c(NCc2ccc(F)s2)n1 ZINC000256054478 172158773 /nfs/dbraw/zinc/15/87/73/172158773.db2.gz WLMLKLOFLABBEK-UHFFFAOYSA-N 0 0 239.319 3.024 40 0 BGABRN CCCn1cc(NCCc2ccccc2)c(C)n1 ZINC000256054536 387863212 /nfs/dbraw/zinc/86/32/12/387863212.db2.gz WSSGVUQIJFTPHJ-UHFFFAOYSA-N 0 0 243.354 3.256 40 0 BGABRN Cc1nn(C(C)C)cc1NCc1cccc(O)c1 ZINC000256054757 387863048 /nfs/dbraw/zinc/86/30/48/387863048.db2.gz XPQNXFRTXXJXRV-UHFFFAOYSA-N 0 0 245.326 3.090 40 0 BGABRN CCCn1cc(NCc2ccc(F)s2)cn1 ZINC000256054775 387863370 /nfs/dbraw/zinc/86/33/70/387863370.db2.gz XSJZRTUOYYRKBH-UHFFFAOYSA-N 0 0 239.319 3.106 40 0 BGABRN Fc1ccc(CNc2ccn(C(F)F)n2)cc1 ZINC000256054813 180970538 /nfs/dbraw/zinc/97/05/38/180970538.db2.gz XWZWLOHUIRTIDX-UHFFFAOYSA-N 0 0 241.216 3.029 40 0 BGABRN COc1ccccc1CNc1ccnn1C(C)C ZINC000256054840 175330925 /nfs/dbraw/zinc/33/09/25/175330925.db2.gz YABSNMCVSMABSW-UHFFFAOYSA-N 0 0 245.326 3.085 40 0 BGABRN CCCn1cc(NCc2cccc(F)c2)c(C)n1 ZINC000256054919 387863061 /nfs/dbraw/zinc/86/30/61/387863061.db2.gz YIQCSJSOHGWKET-UHFFFAOYSA-N 0 0 247.317 3.353 40 0 BGABRN CCn1nc(NCc2ccc(F)s2)cc1C ZINC000256054938 172250248 /nfs/dbraw/zinc/25/02/48/172250248.db2.gz YKWUDOLTTDKRRX-UHFFFAOYSA-N 0 0 239.319 3.024 40 0 BGABRN CCn1ncc(NCc2ccc(F)s2)c1C ZINC000256054996 387863431 /nfs/dbraw/zinc/86/34/31/387863431.db2.gz YRYPPCXMNBUSTC-UHFFFAOYSA-N 0 0 239.319 3.024 40 0 BGABRN CC(C)CCNc1cnn(C2CCCC2)c1 ZINC000256055111 387863301 /nfs/dbraw/zinc/86/33/01/387863301.db2.gz ZGKRMYLQBAPUGI-UHFFFAOYSA-N 0 0 221.348 3.456 40 0 BGABRN Cc1nn(C(F)F)cc1NCc1ccccc1 ZINC000256055195 387862055 /nfs/dbraw/zinc/86/20/55/387862055.db2.gz ZQDNDPRDLOVCCD-UHFFFAOYSA-N 0 0 237.253 3.199 40 0 BGABRN CC(C)n1nccc1NCCc1ccccc1 ZINC000256055221 387862927 /nfs/dbraw/zinc/86/29/27/387862927.db2.gz ZUHOHYIHWFOEDG-UHFFFAOYSA-N 0 0 229.327 3.119 40 0 BGABRN OCC[C@@H](CCc1ccccc1)C(F)(F)F ZINC000256055232 487556314 /nfs/dbraw/zinc/55/63/14/487556314.db2.gz ZVGLWRSICLNPIU-LLVKDONJSA-N 0 0 232.245 3.180 40 0 BGABRN OCC[C@H](CCc1ccccc1)C(F)(F)F ZINC000256055233 370639265 /nfs/dbraw/zinc/63/92/65/370639265.db2.gz ZVGLWRSICLNPIU-NSHDSACASA-N 0 0 232.245 3.180 40 0 BGABRN CC(C)c1c(Cl)ncnc1C(F)(F)F ZINC000257197464 370682449 /nfs/dbraw/zinc/68/24/49/370682449.db2.gz ACFSSHPVTOOGJQ-UHFFFAOYSA-N 0 0 224.613 3.272 40 0 BGABRN Cc1nc2c(Br)cccc2cc1O ZINC000257197472 370682027 /nfs/dbraw/zinc/68/20/27/370682027.db2.gz AJQLFXIWXZMGJY-UHFFFAOYSA-N 0 0 238.084 3.011 40 0 BGABRN CC(C)Cn1c(=O)cc(Cl)c2ccccc21 ZINC000257197690 370682352 /nfs/dbraw/zinc/68/23/52/370682352.db2.gz GNDIERJXCPCGTR-UHFFFAOYSA-N 0 0 235.714 3.311 40 0 BGABRN CCn1c2ccccc2c(Cl)c(Cl)c1=O ZINC000257198209 370682084 /nfs/dbraw/zinc/68/20/84/370682084.db2.gz WATBWZULZSZCGQ-UHFFFAOYSA-N 0 0 242.105 3.328 40 0 BGABRN CC(=O)C1(C(=O)c2cc(F)ccc2Cl)CC1 ZINC000257198263 370683623 /nfs/dbraw/zinc/68/36/23/370683623.db2.gz XQBXVUAPFMDMDL-UHFFFAOYSA-N 0 0 240.661 3.031 40 0 BGABRN c1cc([C@H]2CCCCN2Cc2ccsc2)n[nH]1 ZINC000257199750 183361767 /nfs/dbraw/zinc/36/17/67/183361767.db2.gz AAROAENZRAGWOU-CYBMUJFWSA-N 0 0 247.367 3.198 40 0 BGABRN c1cc([C@@H]2CCCCN2Cc2ccsc2)n[nH]1 ZINC000257199751 183361314 /nfs/dbraw/zinc/36/13/14/183361314.db2.gz AAROAENZRAGWOU-ZDUSSCGKSA-N 0 0 247.367 3.198 40 0 BGABRN Cc1cc(Nc2nccc3ccccc32)n[nH]1 ZINC000257205305 178193364 /nfs/dbraw/zinc/19/33/64/178193364.db2.gz AYLGYGAZNZKJED-UHFFFAOYSA-N 0 0 224.267 3.010 40 0 BGABRN C[C@@H]1CC[C@@H]2[C@@H](O1)c1ccc(O)cc1OC2(C)C ZINC000257207571 176218016 /nfs/dbraw/zinc/21/80/16/176218016.db2.gz BIIYKNLOJIYDDF-IUPBHXKESA-N 0 0 248.322 3.419 40 0 BGABRN Cc1c[nH]c([C@H]2CCCN2Cc2cccs2)n1 ZINC000257211845 385753231 /nfs/dbraw/zinc/75/32/31/385753231.db2.gz CASLESMTLGAYNK-GFCCVEGCSA-N 0 0 247.367 3.117 40 0 BGABRN Cc1c[nH]c([C@@H]2CCCN2Cc2cccs2)n1 ZINC000257211846 385753502 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/nfs/dbraw/zinc/36/35/17/187363517.db2.gz YXTBFIGCCOXLPR-ZDUSSCGKSA-N 0 0 228.682 3.145 40 0 BGABRN CCOC(=O)c1nc2ccccc2cc1Cl ZINC000336326734 170307502 /nfs/dbraw/zinc/30/75/02/170307502.db2.gz OQDUMQUZZOUPDU-UHFFFAOYSA-N 0 0 235.670 3.065 40 0 BGABRN F[C@@H](CSCC1CC1)C(F)(F)F ZINC000336634832 388457787 /nfs/dbraw/zinc/45/77/87/388457787.db2.gz RHRDBNAKTJNKNR-LURJTMIESA-N 0 0 202.216 3.030 40 0 BGABRN CCCCSc1nnc(C)n1-c1ccccc1 ZINC000348690089 136236786 /nfs/dbraw/zinc/23/67/86/136236786.db2.gz WUBHWAZTMPRPQW-UHFFFAOYSA-N 0 0 247.367 3.468 40 0 BGABRN CCN(Cc1cccnc1)c1ccccc1 ZINC000357215994 345049631 /nfs/dbraw/zinc/04/96/31/345049631.db2.gz SEIUKSNGPXSYRV-UHFFFAOYSA-N 0 0 212.296 3.108 40 0 BGABRN C/C1=C/CC/C(C)=C\[C@H]2OC(=O)C[C@@H]2CC1 ZINC000390822805 518477762 /nfs/dbraw/zinc/47/77/62/518477762.db2.gz KHGUNCKXKHGSOS-QFTSOMHQSA-N 0 0 220.312 3.385 40 0 BGABRN FC(F)(F)Oc1cc2[nH]cnc2c(Cl)c1 ZINC000396143585 344617174 /nfs/dbraw/zinc/61/71/74/344617174.db2.gz WSUPLEINACZZOT-UHFFFAOYSA-N 0 0 236.580 3.115 40 0 BGABRN CCc1nc(C)ccc1Oc1ccncc1C#N ZINC000399405810 583173549 /nfs/dbraw/zinc/17/35/49/583173549.db2.gz UEODNUJZVPPWJI-UHFFFAOYSA-N 0 0 239.278 3.011 40 0 BGABRN N#Cc1cnccc1Nc1cccc2ccccc21 ZINC000399515236 583175719 /nfs/dbraw/zinc/17/57/19/583175719.db2.gz MVXSBISWRGGMDE-UHFFFAOYSA-N 0 0 245.285 3.272 40 0 BGABRN Cc1ccc(Oc2ccncc2C#N)cc1 ZINC000399516693 584025387 /nfs/dbraw/zinc/02/53/87/584025387.db2.gz PAIGNGPTOCBVQW-UHFFFAOYSA-N 0 0 210.236 3.054 40 0 BGABRN O=C(c1ccsc1)C1CCSCC1 ZINC000401569289 343811534 /nfs/dbraw/zinc/81/15/34/343811534.db2.gz DAJHUSMQVXCCCR-UHFFFAOYSA-N 0 0 212.339 3.074 40 0 BGABRN O=C(c1cccs1)C1CCSCC1 ZINC000401598202 343811700 /nfs/dbraw/zinc/81/17/00/343811700.db2.gz XNCPSSQTPPBGAJ-UHFFFAOYSA-N 0 0 212.339 3.074 40 0 BGABRN O=Cc1ccc(-n2ccc3ccccc32)o1 ZINC000408552264 136207808 /nfs/dbraw/zinc/20/78/08/136207808.db2.gz KVWLXHULYVJQEB-UHFFFAOYSA-N 0 0 211.220 3.036 40 0 BGABRN Fc1ccc(CNC(=S)c2ccccc2)cc1 ZINC000408571964 384005671 /nfs/dbraw/zinc/00/56/71/384005671.db2.gz DNPLVXSCKHTMDX-UHFFFAOYSA-N 0 0 245.322 3.291 40 0 BGABRN Cc1ccccc1CNC(=S)c1ccccc1 ZINC000408572302 384005299 /nfs/dbraw/zinc/00/52/99/384005299.db2.gz FZZCTVRQBIWCAG-UHFFFAOYSA-N 0 0 241.359 3.460 40 0 BGABRN Cc1ccc(C(=S)NCc2ccco2)cc1 ZINC000408573700 384004202 /nfs/dbraw/zinc/00/42/02/384004202.db2.gz JXAXWUCJKGREFC-UHFFFAOYSA-N 0 0 231.320 3.053 40 0 BGABRN CCc1sc(=N)n(CC)c1-c1ccccc1 ZINC000408575532 535947205 /nfs/dbraw/zinc/94/72/05/535947205.db2.gz MIISAUGZDORMNH-UHFFFAOYSA-N 0 0 232.352 3.278 40 0 BGABRN CCn1c(=N)sc(C)c1-c1ccc(C)cc1 ZINC000408575588 384005243 /nfs/dbraw/zinc/00/52/43/384005243.db2.gz NCSBLFUSWJDTGR-UHFFFAOYSA-N 0 0 232.352 3.333 40 0 BGABRN Cc1cccc(CNC(=S)c2ccccc2)c1 ZINC000408576127 133444968 /nfs/dbraw/zinc/44/49/68/133444968.db2.gz PUBGUMVEYCEQGW-UHFFFAOYSA-N 0 0 241.359 3.460 40 0 BGABRN CCc1ccc(C(=S)NCc2ccco2)cc1 ZINC000408577584 384009155 /nfs/dbraw/zinc/00/91/55/384009155.db2.gz TWEFZRRFIOLJKZ-UHFFFAOYSA-N 0 0 245.347 3.307 40 0 BGABRN Cc1cc(NC(=S)NC(C)(C)C)ccc1F ZINC000408586787 384018174 /nfs/dbraw/zinc/01/81/74/384018174.db2.gz QUKFMOXWNKUYED-UHFFFAOYSA-N 0 0 240.347 3.219 40 0 BGABRN CC[C@@H](C)Oc1ccccc1/C=C/[N+](=O)[O-] ZINC000408600999 384041492 /nfs/dbraw/zinc/04/14/92/384041492.db2.gz IINRNVVDGJDJCN-AAXQSMANSA-N 0 0 221.256 3.111 40 0 BGABRN CC[C@H](C)Oc1ccccc1/C=C/[N+](=O)[O-] ZINC000408601000 171356915 /nfs/dbraw/zinc/35/69/15/171356915.db2.gz IINRNVVDGJDJCN-DDXVTDLHSA-N 0 0 221.256 3.111 40 0 BGABRN Cc1ccc2c(c1)[nH]c1c2ncnc1Cl ZINC000408712436 384180854 /nfs/dbraw/zinc/18/08/54/384180854.db2.gz CTIOMWZKVZBJSK-UHFFFAOYSA-N 0 0 217.659 3.073 40 0 BGABRN Cc1ccc2c3ncnc(Cl)c3n(C)c2c1 ZINC000408712460 384179517 /nfs/dbraw/zinc/17/95/17/384179517.db2.gz KPVMTIGJLXXGOL-UHFFFAOYSA-N 0 0 231.686 3.083 40 0 BGABRN Cn1cc(C=O)c2ccc(C(C)(C)C)cc21 ZINC000408712469 384179890 /nfs/dbraw/zinc/17/98/90/384179890.db2.gz NAWNSFWZRNYEQL-UHFFFAOYSA-N 0 0 215.296 3.288 40 0 BGABRN CC(C)COCc1ccn(C2CCCC2)n1 ZINC000408715148 133447134 /nfs/dbraw/zinc/44/71/34/133447134.db2.gz BWXRWSFKKJZMCW-UHFFFAOYSA-N 0 0 222.332 3.171 40 0 BGABRN CC(C)OCc1nn(C(C)C)cc1Cl ZINC000408715176 384699226 /nfs/dbraw/zinc/69/92/26/384699226.db2.gz CZXLKMOJEQLJKX-UHFFFAOYSA-N 0 0 216.712 3.042 40 0 BGABRN CCCn1cc(Cl)c(CO[C@H](C)CC)n1 ZINC000408715216 384698083 /nfs/dbraw/zinc/69/80/83/384698083.db2.gz GKHGFSNSDRPKQV-SECBINFHSA-N 0 0 230.739 3.262 40 0 BGABRN CCCn1cc(Cl)c(CO[C@@H](C)CC)n1 ZINC000408715217 384698877 /nfs/dbraw/zinc/69/88/77/384698877.db2.gz GKHGFSNSDRPKQV-VIFPVBQESA-N 0 0 230.739 3.262 40 0 BGABRN CC[C@@H](C)n1cc(Cl)c(COC(C)C)n1 ZINC000408715220 384698306 /nfs/dbraw/zinc/69/83/06/384698306.db2.gz GVFIHMCNTCWJJN-SECBINFHSA-N 0 0 230.739 3.433 40 0 BGABRN CC[C@H](C)n1cc(Cl)c(COC(C)C)n1 ZINC000408715221 384699673 /nfs/dbraw/zinc/69/96/73/384699673.db2.gz GVFIHMCNTCWJJN-VIFPVBQESA-N 0 0 230.739 3.433 40 0 BGABRN CC[C@@H](C)n1ccc(COCC(C)C)n1 ZINC000408715224 133447143 /nfs/dbraw/zinc/44/71/43/133447143.db2.gz GVPZZYGRGMPRHF-LLVKDONJSA-N 0 0 210.321 3.027 40 0 BGABRN CC[C@H](C)n1ccc(COCC(C)C)n1 ZINC000408715225 384698783 /nfs/dbraw/zinc/69/87/83/384698783.db2.gz GVPZZYGRGMPRHF-NSHDSACASA-N 0 0 210.321 3.027 40 0 BGABRN CC[C@@H](C)OCc1nn(C(C)C)cc1Cl ZINC000408715226 535615766 /nfs/dbraw/zinc/61/57/66/535615766.db2.gz GXMLUGJBSOMOQU-SECBINFHSA-N 0 0 230.739 3.433 40 0 BGABRN CC[C@H](C)OCc1nn(C(C)C)cc1Cl ZINC000408715227 133447195 /nfs/dbraw/zinc/44/71/95/133447195.db2.gz GXMLUGJBSOMOQU-VIFPVBQESA-N 0 0 230.739 3.433 40 0 BGABRN CCOCc1nn(C2CCCC2)cc1Cl ZINC000408715233 133447027 /nfs/dbraw/zinc/44/70/27/133447027.db2.gz HDQJPRRNIRTWCI-UHFFFAOYSA-N 0 0 228.723 3.188 40 0 BGABRN CC[C@@H](C)OCc1ccn([C@H](C)CC)n1 ZINC000408715236 384699576 /nfs/dbraw/zinc/69/95/76/384699576.db2.gz HHAXZHYFUPFYMM-GHMZBOCLSA-N 0 0 210.321 3.169 40 0 BGABRN CC[C@@H](C)n1ccc(CO[C@@H](C)CC)n1 ZINC000408715291 384698980 /nfs/dbraw/zinc/69/89/80/384698980.db2.gz HHAXZHYFUPFYMM-MNOVXSKESA-N 0 0 210.321 3.169 40 0 BGABRN CC[C@H](C)OCc1ccn([C@@H](C)CC)n1 ZINC000408715293 384698278 /nfs/dbraw/zinc/69/82/78/384698278.db2.gz HHAXZHYFUPFYMM-QWRGUYRKSA-N 0 0 210.321 3.169 40 0 BGABRN CC[C@@H](C)OCc1ccn([C@@H](C)CC)n1 ZINC000408715295 535614295 /nfs/dbraw/zinc/61/42/95/535614295.db2.gz HHAXZHYFUPFYMM-WDEREUQCSA-N 0 0 210.321 3.169 40 0 BGABRN CCCCn1cc(Cl)c(COCCC)n1 ZINC000408715323 384699582 /nfs/dbraw/zinc/69/95/82/384699582.db2.gz IPLXBASWEPLJJJ-UHFFFAOYSA-N 0 0 230.739 3.263 40 0 BGABRN CCCCOCc1nn(C(F)F)cc1Cl ZINC000408715324 133447287 /nfs/dbraw/zinc/44/72/87/133447287.db2.gz IQDOBBKHVUGBDA-UHFFFAOYSA-N 0 0 238.665 3.248 40 0 BGABRN CCCCOCc1ccn(C2CCCC2)n1 ZINC000408715334 384699310 /nfs/dbraw/zinc/69/93/10/384699310.db2.gz JOIDIWWMOFALEG-UHFFFAOYSA-N 0 0 222.332 3.315 40 0 BGABRN CCCOCc1nn(C(C)C)cc1Cl ZINC000408715363 384699319 /nfs/dbraw/zinc/69/93/19/384699319.db2.gz KZRDFBKWBRZIDQ-UHFFFAOYSA-N 0 0 216.712 3.044 40 0 BGABRN CC(C)COCc1nn(C(F)F)cc1Cl ZINC000408715367 384699598 /nfs/dbraw/zinc/69/95/98/384699598.db2.gz LDENIEVAVYMCKX-UHFFFAOYSA-N 0 0 238.665 3.104 40 0 BGABRN CCCOCc1nn([C@H](C)CC)cc1Cl ZINC000408715369 384698268 /nfs/dbraw/zinc/69/82/68/384698268.db2.gz LHJGNQUSXUOKLM-SECBINFHSA-N 0 0 230.739 3.434 40 0 BGABRN CCCOCc1nn([C@@H](C)CC)cc1Cl ZINC000408715370 384698744 /nfs/dbraw/zinc/69/87/44/384698744.db2.gz LHJGNQUSXUOKLM-VIFPVBQESA-N 0 0 230.739 3.434 40 0 BGABRN CCOCc1nn([C@H](C)CC)cc1Cl ZINC000408715372 384698973 /nfs/dbraw/zinc/69/89/73/384698973.db2.gz LJBRSVWZABAKJI-MRVPVSSYSA-N 0 0 216.712 3.044 40 0 BGABRN CCOCc1nn([C@@H](C)CC)cc1Cl ZINC000408715373 384699657 /nfs/dbraw/zinc/69/96/57/384699657.db2.gz LJBRSVWZABAKJI-QMMMGPOBSA-N 0 0 216.712 3.044 40 0 BGABRN CC[C@@H](C)OCc1ccn(C2CCCC2)n1 ZINC000408715379 384698399 /nfs/dbraw/zinc/69/83/99/384698399.db2.gz LKVNIMMRBPGEOS-LLVKDONJSA-N 0 0 222.332 3.313 40 0 BGABRN CC[C@H](C)OCc1ccn(C2CCCC2)n1 ZINC000408715380 384699740 /nfs/dbraw/zinc/69/97/40/384699740.db2.gz LKVNIMMRBPGEOS-NSHDSACASA-N 0 0 222.332 3.313 40 0 BGABRN CCCCOCc1ccn([C@H](C)CC)n1 ZINC000408715383 384699594 /nfs/dbraw/zinc/69/95/94/384699594.db2.gz LLYJDRGVYJKZOD-LLVKDONJSA-N 0 0 210.321 3.171 40 0 BGABRN CCCCOCc1ccn([C@@H](C)CC)n1 ZINC000408715384 384698693 /nfs/dbraw/zinc/69/86/93/384698693.db2.gz LLYJDRGVYJKZOD-NSHDSACASA-N 0 0 210.321 3.171 40 0 BGABRN CC(C)COCc1nn(C(C)C)cc1Cl ZINC000408715397 133447198 /nfs/dbraw/zinc/44/71/98/133447198.db2.gz MDVCNIPVFZIQLS-UHFFFAOYSA-N 0 0 230.739 3.290 40 0 BGABRN CC[C@H](C)OCc1nn(C(F)F)cc1Cl ZINC000408715411 384699777 /nfs/dbraw/zinc/69/97/77/384699777.db2.gz MRMWEGPIWNOYIK-LURJTMIESA-N 0 0 238.665 3.247 40 0 BGABRN CC[C@@H](C)OCc1nn(C(F)F)cc1Cl ZINC000408715412 384698289 /nfs/dbraw/zinc/69/82/89/384698289.db2.gz MRMWEGPIWNOYIK-ZCFIWIBFSA-N 0 0 238.665 3.247 40 0 BGABRN CCCn1cc(Cl)c(COCC(C)C)n1 ZINC000408715414 384698554 /nfs/dbraw/zinc/69/85/54/384698554.db2.gz MWNQHFVAYMWKBW-UHFFFAOYSA-N 0 0 230.739 3.119 40 0 BGABRN CCCCOCc1nn(CCC)cc1Cl ZINC000408715430 384698074 /nfs/dbraw/zinc/69/80/74/384698074.db2.gz NRCXTNNHFPCPBP-UHFFFAOYSA-N 0 0 230.739 3.263 40 0 BGABRN CCCCOCc1nn(C(C)C)cc1Cl ZINC000408715538 384701824 /nfs/dbraw/zinc/70/18/24/384701824.db2.gz VSJZWIOTNMPZLO-UHFFFAOYSA-N 0 0 230.739 3.434 40 0 BGABRN CC(C)Cn1cc(Cl)c(COC(C)C)n1 ZINC000408715550 384702163 /nfs/dbraw/zinc/70/21/63/384702163.db2.gz WBKHWCBWSPXBRF-UHFFFAOYSA-N 0 0 230.739 3.118 40 0 BGABRN CCCCn1cc(Cl)c(COC(C)C)n1 ZINC000408715610 384700717 /nfs/dbraw/zinc/70/07/17/384700717.db2.gz XDIWHZMOHFVBLE-UHFFFAOYSA-N 0 0 230.739 3.262 40 0 BGABRN CCCOCc1nn(CC(C)C)cc1Cl ZINC000408715641 384700921 /nfs/dbraw/zinc/70/09/21/384700921.db2.gz YNCNYDTVZWDRFO-UHFFFAOYSA-N 0 0 230.739 3.119 40 0 BGABRN CC(C)COCc1nn(CC(C)C)cc1Cl ZINC000408715655 384700679 /nfs/dbraw/zinc/70/06/79/384700679.db2.gz ZCPQQDOHYXYVJR-UHFFFAOYSA-N 0 0 244.766 3.365 40 0 BGABRN CC[C@@H](C)n1nccc1COCC(C)C ZINC000408715839 384701231 /nfs/dbraw/zinc/70/12/31/384701231.db2.gz FOAGDBFSXIZMLK-LLVKDONJSA-N 0 0 210.321 3.027 40 0 BGABRN CC[C@H](C)n1nccc1COCC(C)C ZINC000408715840 384700637 /nfs/dbraw/zinc/70/06/37/384700637.db2.gz FOAGDBFSXIZMLK-NSHDSACASA-N 0 0 210.321 3.027 40 0 BGABRN CCCCOCc1ccnn1C1CCCC1 ZINC000408715847 384700690 /nfs/dbraw/zinc/70/06/90/384700690.db2.gz FQSSBYCVLGKSFQ-UHFFFAOYSA-N 0 0 222.332 3.315 40 0 BGABRN FC(F)(F)COCc1ccn(C2CCCC2)n1 ZINC000408716319 384701810 /nfs/dbraw/zinc/70/18/10/384701810.db2.gz LKYGNAGBKWAFTM-UHFFFAOYSA-N 0 0 248.248 3.077 40 0 BGABRN CCCCOCc1ccnn1[C@H](C)CC ZINC000408716510 384703661 /nfs/dbraw/zinc/70/36/61/384703661.db2.gz NUARIFLTRDWQTQ-LLVKDONJSA-N 0 0 210.321 3.171 40 0 BGABRN CCCCOCc1ccnn1[C@@H](C)CC ZINC000408716511 384704027 /nfs/dbraw/zinc/70/40/27/384704027.db2.gz NUARIFLTRDWQTQ-NSHDSACASA-N 0 0 210.321 3.171 40 0 BGABRN CC[C@@H](C)OCc1ccnn1[C@H](C)CC ZINC000408716523 384703459 /nfs/dbraw/zinc/70/34/59/384703459.db2.gz NWDBLFDGUJINJO-GHMZBOCLSA-N 0 0 210.321 3.169 40 0 BGABRN CC[C@@H](C)n1nccc1CO[C@@H](C)CC ZINC000408716524 133447680 /nfs/dbraw/zinc/44/76/80/133447680.db2.gz NWDBLFDGUJINJO-MNOVXSKESA-N 0 0 210.321 3.169 40 0 BGABRN CC[C@H](C)OCc1ccnn1[C@@H](C)CC ZINC000408716525 384703703 /nfs/dbraw/zinc/70/37/03/384703703.db2.gz NWDBLFDGUJINJO-QWRGUYRKSA-N 0 0 210.321 3.169 40 0 BGABRN CC[C@@H](C)OCc1ccnn1[C@@H](C)CC ZINC000408716526 384703880 /nfs/dbraw/zinc/70/38/80/384703880.db2.gz NWDBLFDGUJINJO-WDEREUQCSA-N 0 0 210.321 3.169 40 0 BGABRN CC[C@@H](C)OCc1ccnn1C1CCCC1 ZINC000408716731 384703330 /nfs/dbraw/zinc/70/33/30/384703330.db2.gz QIOYKGVPCMTPFT-LLVKDONJSA-N 0 0 222.332 3.313 40 0 BGABRN CC[C@H](C)OCc1ccnn1C1CCCC1 ZINC000408716732 133447688 /nfs/dbraw/zinc/44/76/88/133447688.db2.gz QIOYKGVPCMTPFT-NSHDSACASA-N 0 0 222.332 3.313 40 0 BGABRN Cc1ncn(C2CCCC2)c1Br ZINC000408717032 384703322 /nfs/dbraw/zinc/70/33/22/384703322.db2.gz UZAQJAXPQGEOHW-UHFFFAOYSA-N 0 0 229.121 3.069 40 0 BGABRN CC(C)COCc1ccnn1C1CCCC1 ZINC000408717338 384704643 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