smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc2cc([O-])c3ccsc3c2s1 ZINC000000973771 180084311 /nfs/dbraw/zinc/08/43/11/180084311.db2.gz GUKGFKTXKHCRMQ-UHFFFAOYSA-N -1 3 221.306 3.525 10 0 BHAEHM Cc1ccc(C(C)C)c2cc(C=O)c([O-])cc12 ZINC000001704557 560184094 /nfs/dbraw/zinc/18/40/94/560184094.db2.gz CHHSYJHKOZHOAY-UHFFFAOYSA-N -1 3 228.291 3.790 10 0 biogenic,in-vitro BHAEHM [O-]c1ccc(-c2ccccc2)c(Cl)c1 ZINC000002521518 183264897 /nfs/dbraw/zinc/26/48/97/183264897.db2.gz MXORDJXBRHNWBE-UHFFFAOYSA-N -1 3 204.656 3.713 10 0 in-vitro BHAEHM [O-]c1ccccc1Sc1ccccc1 ZINC000005874249 188277819 /nfs/dbraw/zinc/27/78/19/188277819.db2.gz UKKOURMQKUUQMN-UHFFFAOYSA-N -1 3 202.278 3.543 10 0 BHAEHM [O-]c1cccc2sc3ccccc3c21 ZINC000005948908 183298985 /nfs/dbraw/zinc/29/89/85/183298985.db2.gz WMULKBIXKMJJBM-UHFFFAOYSA-N -1 3 200.262 3.760 10 0 BHAEHM COc1c(C)c(C)c2[nH]c3ccccc3c2c1[O-] ZINC000006068754 560205001 /nfs/dbraw/zinc/20/50/01/560205001.db2.gz OBMFXFPFPDTBHG-UHFFFAOYSA-N -1 3 241.290 3.652 10 0 in-vitro BHAEHM Cc1ccc(-c2nc3c(cccc3[O-])s2)cc1 ZINC000006071166 178337403 /nfs/dbraw/zinc/33/74/03/178337403.db2.gz XYVBFHRLFOBGMT-UHFFFAOYSA-N -1 3 241.315 3.977 10 0 BHAEHM Cc1cc(=S)[n-]c2ccc(Cl)cc12 ZINC000006188561 346512028 /nfs/dbraw/zinc/51/20/28/346512028.db2.gz ZSFVHFXLXLUSQF-UHFFFAOYSA-N -1 3 209.701 3.859 10 0 BHAEHM Cc1ccc2oc(-c3cc(C)ccc3[O-])nc2c1 ZINC000006777285 360773041 /nfs/dbraw/zinc/77/30/41/360773041.db2.gz VYUMXLGHZKVBTC-UHFFFAOYSA-N -1 3 239.274 3.817 10 0 BHAEHM [O-]c1ccc(/C(F)=C/c2ccccc2)cc1 ZINC000013587103 183266506 /nfs/dbraw/zinc/26/65/06/183266506.db2.gz QVLSDAQNDDYLDE-UVTDQMKNSA-N -1 3 214.239 3.860 10 0 BHAEHM [O-]c1ccc(-c2cccc(Cl)c2)cc1F ZINC000013840589 183264557 /nfs/dbraw/zinc/26/45/57/183264557.db2.gz BLYYMXFLHYQTNT-UHFFFAOYSA-N -1 3 222.646 3.852 10 0 BHAEHM [O-]c1ccc(-c2cccc(Cl)c2)c(F)c1 ZINC000013840593 183264188 /nfs/dbraw/zinc/26/41/88/183264188.db2.gz DQJKGKGGGSFYGT-UHFFFAOYSA-N -1 3 222.646 3.852 10 0 BHAEHM CCC/C=C/c1cc2c(ccc([O-])c2C=O)o1 ZINC000014502558 384107782 /nfs/dbraw/zinc/10/77/82/384107782.db2.gz YBEKEVJDAKBMRA-SNAWJCMRSA-N -1 3 230.263 3.764 10 0 BHAEHM CCc1ccc(Oc2ccccc2)c([O-])c1 ZINC000014961100 560227956 /nfs/dbraw/zinc/22/79/56/560227956.db2.gz XZOPHRPAUNJURP-UHFFFAOYSA-N -1 3 214.264 3.747 10 0 in-vitro BHAEHM CC(C)=CCc1cc(Br)ccc1[O-] ZINC000015043167 342891106 /nfs/dbraw/zinc/89/11/06/342891106.db2.gz VCTDHGWQXXRHAC-UHFFFAOYSA-N -1 3 241.128 3.663 10 0 BHAEHM CSc1ccc(-c2ccc([O-])c(C=O)c2)cc1 ZINC000016946449 187251947 /nfs/dbraw/zinc/25/19/47/187251947.db2.gz YMPIUBAFFRNUBI-UHFFFAOYSA-N -1 3 244.315 3.594 10 0 BHAEHM COc1ccccc1/C=C/c1cccc([O-])c1 ZINC000028118988 175314941 /nfs/dbraw/zinc/31/49/41/175314941.db2.gz BBUUAZWMLBYHPP-MDZDMXLPSA-N -1 3 226.275 3.571 10 0 BHAEHM [O-]c1cccc(/C=C/c2ccccc2F)c1 ZINC000028119337 183287717 /nfs/dbraw/zinc/28/77/17/183287717.db2.gz WQMDDBKTRAUFSS-CMDGGOBGSA-N -1 3 214.239 3.702 10 0 BHAEHM [O-]c1cccc(/C=C/c2ccc(F)c(F)c2)c1 ZINC000028127027 183287952 /nfs/dbraw/zinc/28/79/52/183287952.db2.gz WCDKKNOOJDZLBV-SNAWJCMRSA-N -1 3 232.229 3.841 10 0 BHAEHM COc1ccc(/C=C/c2cccc([O-])c2)cc1 ZINC000028712379 175048220 /nfs/dbraw/zinc/04/82/20/175048220.db2.gz PGUWMMWBXKRYFT-AATRIKPKSA-N -1 3 226.275 3.571 10 0 BHAEHM COc1ccc(-c2cc(Cl)ccc2[O-])cc1 ZINC000032003075 175031352 /nfs/dbraw/zinc/03/13/52/175031352.db2.gz KSDJUFOUWRUSAZ-UHFFFAOYSA-N -1 3 234.682 3.721 10 0 BHAEHM COc1cccc(-c2cc(Cl)ccc2[O-])c1 ZINC000032003080 175233635 /nfs/dbraw/zinc/23/36/35/175233635.db2.gz RXLVQKOJNYGRPL-UHFFFAOYSA-N -1 3 234.682 3.721 10 0 BHAEHM COc1ccccc1-c1cc(Cl)ccc1[O-] ZINC000032003086 175309218 /nfs/dbraw/zinc/30/92/18/175309218.db2.gz UJAZGCOZAUUQHZ-UHFFFAOYSA-N -1 3 234.682 3.721 10 0 BHAEHM CCCc1c([O-])ccc(Cl)c1Cl ZINC000032220326 353504736 /nfs/dbraw/zinc/50/47/36/353504736.db2.gz BXYFAUOKSLXETI-UHFFFAOYSA-N -1 3 205.084 3.652 10 0 BHAEHM O=Cc1ccc(-c2cc(Cl)ccc2[O-])cc1 ZINC000033427799 642141776 /nfs/dbraw/zinc/14/17/76/642141776.db2.gz QYWNTJWNQCQJED-UHFFFAOYSA-N -1 3 232.666 3.525 10 0 BHAEHM [O-]c1c(Cl)cccc1Cc1ccccc1 ZINC000033506426 190985117 /nfs/dbraw/zinc/98/51/17/190985117.db2.gz WBPAVXSLTANIFJ-UHFFFAOYSA-N -1 3 218.683 3.636 10 0 BHAEHM [O-]c1ccccc1Oc1nc2ccccc2s1 ZINC000033605782 183304265 /nfs/dbraw/zinc/30/42/65/183304265.db2.gz MZODOBBOQXPSNU-UHFFFAOYSA-N -1 3 243.287 3.794 10 0 BHAEHM [O-]c1ccccc1-c1ncc(-c2ccccc2)o1 ZINC000034077768 183299278 /nfs/dbraw/zinc/29/92/78/183299278.db2.gz KUECPOPLVHZRPB-UHFFFAOYSA-N -1 3 237.258 3.714 10 0 BHAEHM [O-]c1cc(Cl)ccc1-c1ccccc1 ZINC000034196190 183258494 /nfs/dbraw/zinc/25/84/94/183258494.db2.gz LMUKIFZFZRTUIY-UHFFFAOYSA-N -1 3 204.656 3.713 10 0 BHAEHM [O-]c1ccc(C(F)(F)F)c2ccccc12 ZINC000034276121 355823387 /nfs/dbraw/zinc/82/33/87/355823387.db2.gz MMJAAHSLGSHYCF-UHFFFAOYSA-N -1 3 212.170 3.564 10 0 BHAEHM [O-]c1ccc(Oc2ccccc2)cc1Cl ZINC000034416123 183277232 /nfs/dbraw/zinc/27/72/32/183277232.db2.gz OEHWUFIZHYKWIG-UHFFFAOYSA-N -1 3 220.655 3.838 10 0 BHAEHM Cc1ccc([O-])c(C(F)(F)F)c1C(F)(F)F ZINC000034522414 350172032 /nfs/dbraw/zinc/17/20/32/350172032.db2.gz UQXLHJHFLYWCHD-UHFFFAOYSA-N -1 3 244.134 3.738 10 0 BHAEHM [O-]c1ccc2ccccc2c1C(F)(F)F ZINC000034589141 347118642 /nfs/dbraw/zinc/11/86/42/347118642.db2.gz HHOPQMXMPJYNKN-UHFFFAOYSA-N -1 3 212.170 3.564 10 0 BHAEHM [O-]c1cc(Br)cc(-c2ccccc2)c1 ZINC000034623242 183257110 /nfs/dbraw/zinc/25/71/10/183257110.db2.gz JCQWHMKUEMXGQC-UHFFFAOYSA-N -1 3 249.107 3.822 10 0 BHAEHM [O-]c1ccc(/C=C/c2ccc(F)cc2)cc1 ZINC000035304046 345849950 /nfs/dbraw/zinc/84/99/50/345849950.db2.gz LPMFUPCYHDHQGC-OWOJBTEDSA-N -1 3 214.239 3.702 10 0 BHAEHM C[C@@H]1CCc2nc(-c3ccccc3[O-])sc2C1 ZINC000036155379 176240434 /nfs/dbraw/zinc/24/04/34/176240434.db2.gz WLQJPIYIMPDQEI-SECBINFHSA-N -1 3 245.347 3.641 10 0 BHAEHM C[C@H]1CCc2nc(-c3ccccc3[O-])sc2C1 ZINC000036155382 177210002 /nfs/dbraw/zinc/21/00/02/177210002.db2.gz WLQJPIYIMPDQEI-VIFPVBQESA-N -1 3 245.347 3.641 10 0 BHAEHM O=Cc1cccc(-c2ccc(Cl)cc2)c1[O-] ZINC000036449440 387874483 /nfs/dbraw/zinc/87/44/83/387874483.db2.gz ORESKBIFHBTXEM-UHFFFAOYSA-N -1 3 232.666 3.525 10 0 BHAEHM [O-]C(=CC(F)(F)F)c1ccc(Cl)s1 ZINC000036943158 347977880 /nfs/dbraw/zinc/97/78/80/347977880.db2.gz OKOQAGPXDYAECD-UHFFFAOYSA-N -1 3 228.622 3.537 10 0 BHAEHM [O-]c1ccccc1-c1nc2cc(F)ccc2s1 ZINC000037206069 183299553 /nfs/dbraw/zinc/29/95/53/183299553.db2.gz DMBGZMGTIODISL-UHFFFAOYSA-N -1 3 245.278 3.808 10 0 BHAEHM CCSCc1cc(Cl)cc(C(C)=O)c1[O-] ZINC000037331090 361909202 /nfs/dbraw/zinc/90/92/02/361909202.db2.gz HGEXTAAOLKIAIQ-UHFFFAOYSA-N -1 3 244.743 3.501 10 0 BHAEHM Clc1nsnc1[N-]c1ccccc1Cl ZINC000037372143 343343956 /nfs/dbraw/zinc/34/39/56/343343956.db2.gz BVHXCWQUAQUSNB-UHFFFAOYSA-N -1 3 246.122 3.589 10 0 BHAEHM CCC[C@@H]1CCc2cc([O-])c(F)c(F)c2C1 ZINC000038212892 368325550 /nfs/dbraw/zinc/32/55/50/368325550.db2.gz YMLKTOAEXAVADH-MRVPVSSYSA-N -1 3 226.266 3.575 10 0 BHAEHM CCC[C@H]1CCc2cc([O-])c(F)c(F)c2C1 ZINC000038212893 368325745 /nfs/dbraw/zinc/32/57/45/368325745.db2.gz YMLKTOAEXAVADH-QMMMGPOBSA-N -1 3 226.266 3.575 10 0 BHAEHM CC(=O)c1cc(Cl)cc(-c2ccccc2)c1[O-] ZINC000038222086 347159976 /nfs/dbraw/zinc/15/99/76/347159976.db2.gz FOMDIMQZPIHPLN-UHFFFAOYSA-N -1 3 246.693 3.915 10 0 BHAEHM [O-]c1ccc(/C=C/c2ccccc2F)cc1 ZINC000038313125 368325074 /nfs/dbraw/zinc/32/50/74/368325074.db2.gz LNMFLNRHGFOMBQ-VMPITWQZSA-N -1 3 214.239 3.702 10 0 BHAEHM [O-]c1ccc(/C=C/c2ccc(F)c(F)c2)cc1 ZINC000038313504 368325099 /nfs/dbraw/zinc/32/50/99/368325099.db2.gz SSLYOHOBEIEUNL-OWOJBTEDSA-N -1 3 232.229 3.841 10 0 BHAEHM O=C1CCCc2cc(-c3ccccc3)c([O-])cc21 ZINC000038525156 347164562 /nfs/dbraw/zinc/16/45/62/347164562.db2.gz USSOOIFBBJCFHO-UHFFFAOYSA-N -1 3 238.286 3.578 10 0 BHAEHM C/C(=N\[O-])c1cc2c(cccc2Cl)s1 ZINC000039019645 347175307 /nfs/dbraw/zinc/17/53/07/347175307.db2.gz CHFQUVPFOILDNK-WUXMJOGZSA-N -1 3 225.700 3.753 10 0 BHAEHM CCc1ccc(Oc2ccccc2[O-])cc1 ZINC000039101751 384102783 /nfs/dbraw/zinc/10/27/83/384102783.db2.gz UXQREJVIYIDRHB-UHFFFAOYSA-N -1 3 214.264 3.747 10 0 BHAEHM [O-]c1ccccc1-c1cc2ccccc2o1 ZINC000039194124 183298924 /nfs/dbraw/zinc/29/89/24/183298924.db2.gz SFIYREWIDLYVBB-UHFFFAOYSA-N -1 3 210.232 3.805 10 0 BHAEHM [O-]c1cccc2oc(-c3ccccc3)cc21 ZINC000039212959 183297981 /nfs/dbraw/zinc/29/79/81/183297981.db2.gz MXQHXMRSHFXFHT-UHFFFAOYSA-N -1 3 210.232 3.805 10 0 BHAEHM [O-]c1cc(Cl)cc(-c2ccccc2)c1 ZINC000039249375 183257895 /nfs/dbraw/zinc/25/78/95/183257895.db2.gz NOJLLJXVEWGKFB-UHFFFAOYSA-N -1 3 204.656 3.713 10 0 BHAEHM CC(C)(C)c1ccc([O-])c(C(F)(F)F)c1 ZINC000039259362 187263460 /nfs/dbraw/zinc/26/34/60/187263460.db2.gz XZPXTHKHQONIKU-UHFFFAOYSA-N -1 3 218.218 3.709 10 0 BHAEHM CCc1cccc2c(C)cc(=S)[n-]c12 ZINC000040175134 385862199 /nfs/dbraw/zinc/86/21/99/385862199.db2.gz HIUNCUPPXSWUDQ-UHFFFAOYSA-N -1 3 203.310 3.768 10 0 BHAEHM CCc1ccc2[n-]c(=S)cc(C)c2c1 ZINC000040175136 351995720 /nfs/dbraw/zinc/99/57/20/351995720.db2.gz UDRJXDQWUPSIAO-UHFFFAOYSA-N -1 3 203.310 3.768 10 0 BHAEHM Cc1ccc2c(C)cc(=S)[n-]c2c1C ZINC000040175142 351995663 /nfs/dbraw/zinc/99/56/63/351995663.db2.gz HPURAXRHEDGFEX-UHFFFAOYSA-N -1 3 203.310 3.823 10 0 BHAEHM Cc1ccc(C)c2c(C)cc(=S)[n-]c12 ZINC000040175144 351995794 /nfs/dbraw/zinc/99/57/94/351995794.db2.gz PVENZKULQYACMG-UHFFFAOYSA-N -1 3 203.310 3.823 10 0 BHAEHM Cc1cc(=S)[n-]c2c(Cl)cccc12 ZINC000040175148 342959628 /nfs/dbraw/zinc/95/96/28/342959628.db2.gz LZKPZJJLYQMFGF-UHFFFAOYSA-N -1 3 209.701 3.859 10 0 BHAEHM S=c1ccc(-c2ccc(Cl)s2)n[n-]1 ZINC000041250683 183314210 /nfs/dbraw/zinc/31/42/10/183314210.db2.gz BVEAPMAFIKRKBF-UHFFFAOYSA-N -1 3 228.729 3.521 10 0 BHAEHM [O-]c1ccc(Cl)cc1-c1cc(F)cc(F)c1 ZINC000041662145 183271791 /nfs/dbraw/zinc/27/17/91/183271791.db2.gz YVJQOWPLDPPKFJ-UHFFFAOYSA-N -1 3 240.636 3.991 10 0 BHAEHM [O-]c1ccc(Cl)cc1-c1ccc(F)c(F)c1 ZINC000041662514 183272408 /nfs/dbraw/zinc/27/24/08/183272408.db2.gz FXBCTUQMGCCDTD-UHFFFAOYSA-N -1 3 240.636 3.991 10 0 BHAEHM [O-]c1ccc(Cl)cc1-c1ccc(F)cc1F ZINC000041662891 183271716 /nfs/dbraw/zinc/27/17/16/183271716.db2.gz YJXJXSWHNQKLFO-UHFFFAOYSA-N -1 3 240.636 3.991 10 0 BHAEHM O=c1c(Cl)c[n-]c2c(Cl)c(Cl)ccc12 ZINC000041702171 188119653 /nfs/dbraw/zinc/11/96/53/188119653.db2.gz AHCAAPWETZIDBI-UHFFFAOYSA-N -1 3 248.496 3.901 10 0 BHAEHM [O-]c1ccc(/C=C/c2cc(F)cc(F)c2)cc1 ZINC000042920133 183265746 /nfs/dbraw/zinc/26/57/46/183265746.db2.gz WPKUVKLNUGQNFZ-OWOJBTEDSA-N -1 3 232.229 3.841 10 0 BHAEHM CCc1nc(=S)c2sc3ccccc3c2[n-]1 ZINC000049452897 172000544 /nfs/dbraw/zinc/00/05/44/172000544.db2.gz KEONOGBEDPRFPQ-UHFFFAOYSA-N -1 3 246.360 3.696 10 0 BHAEHM CC(C)(C)c1cc(=S)n(Cc2ccccc2)[n-]1 ZINC000052305010 350983175 /nfs/dbraw/zinc/98/31/75/350983175.db2.gz ZNVKWOMUAGWXTQ-UHFFFAOYSA-N -1 3 246.379 3.518 10 0 BHAEHM Cc1ccccc1-n1[n-]c(C(C)(C)C)cc1=S ZINC000052305074 179242389 /nfs/dbraw/zinc/24/23/89/179242389.db2.gz HTGSRKDFLJWHBG-UHFFFAOYSA-N -1 3 246.379 3.767 10 0 BHAEHM CC(C)c1c(C(=O)[O-])oc2cc(F)cc(F)c21 ZINC000054932582 167552040 /nfs/dbraw/zinc/55/20/40/167552040.db2.gz IPLCITKYVAXZNB-UHFFFAOYSA-N -1 3 240.205 3.533 10 0 BHAEHM [O-]c1cc(O)ccc1-c1cc2ccccc2o1 ZINC000059042290 183264878 /nfs/dbraw/zinc/26/48/78/183264878.db2.gz VVIAFPKKGSQBGW-UHFFFAOYSA-N -1 3 226.231 3.511 10 0 BHAEHM [O-]c1cccc(Cc2ccccc2)c1Cl ZINC000059870380 183293237 /nfs/dbraw/zinc/29/32/37/183293237.db2.gz LPGXETZQYQWXOF-UHFFFAOYSA-N -1 3 218.683 3.636 10 0 BHAEHM CC(C)Oc1ccc(-c2ccc(=S)[n-]n2)cc1 ZINC000062202933 167288909 /nfs/dbraw/zinc/28/89/09/167288909.db2.gz GZZGTFYLLFFVPB-UHFFFAOYSA-N -1 3 246.335 3.593 10 0 BHAEHM CCCOc1ccc(-c2ccc(=S)[n-]n2)cc1 ZINC000062202934 169316424 /nfs/dbraw/zinc/31/64/24/169316424.db2.gz AXUQOWDLRRAQMB-UHFFFAOYSA-N -1 3 246.335 3.595 10 0 BHAEHM [O-]c1cc(Cl)c2cccc(Cl)c2c1 ZINC000062721401 183258621 /nfs/dbraw/zinc/25/86/21/183258621.db2.gz PNKGZMMXDXIUTG-UHFFFAOYSA-N -1 3 213.063 3.852 10 0 BHAEHM [O-]c1cncc(-c2cc3ccccc3s2)c1 ZINC000065339298 183304952 /nfs/dbraw/zinc/30/49/52/183304952.db2.gz WNUQYHSZGFUBKR-UHFFFAOYSA-N -1 3 227.288 3.669 10 0 BHAEHM [O-]c1cncc(-c2cccc3ccccc32)c1 ZINC000065339389 183305339 /nfs/dbraw/zinc/30/53/39/183305339.db2.gz UOEHUQMDOGOPOE-UHFFFAOYSA-N -1 3 221.259 3.607 10 0 BHAEHM [O-]c1cncc(-c2cccc(Cl)c2Cl)c1 ZINC000065339438 183305556 /nfs/dbraw/zinc/30/55/56/183305556.db2.gz ZISLNMBPBIRIJR-UHFFFAOYSA-N -1 3 240.089 3.761 10 0 BHAEHM [O-]c1cncc(-c2ccc(Cl)cc2Cl)c1 ZINC000065339444 183305093 /nfs/dbraw/zinc/30/50/93/183305093.db2.gz JPLHNIVVWHNQLT-UHFFFAOYSA-N -1 3 240.089 3.761 10 0 BHAEHM [O-]c1cccnc1-c1cc(Cl)ccc1Cl ZINC000065339447 187440941 /nfs/dbraw/zinc/44/09/41/187440941.db2.gz LXFCOQINEGOBQZ-UHFFFAOYSA-N -1 3 240.089 3.761 10 0 BHAEHM [O-]c1cncc(-c2cc(Cl)ccc2Cl)c1 ZINC000065339449 183305674 /nfs/dbraw/zinc/30/56/74/183305674.db2.gz ZSWXEZWSWJYBBW-UHFFFAOYSA-N -1 3 240.089 3.761 10 0 BHAEHM Cc1ccc(-c2cc([O-])ccc2Cl)cc1O ZINC000065340439 178322086 /nfs/dbraw/zinc/32/20/86/178322086.db2.gz BMHQMRZULKNYAS-UHFFFAOYSA-N -1 3 234.682 3.727 10 0 BHAEHM Cc1ccccc1-c1ccc(F)c([O-])c1 ZINC000065340685 179235138 /nfs/dbraw/zinc/23/51/38/179235138.db2.gz UECIFVGHJDWJFG-UHFFFAOYSA-N -1 3 202.228 3.507 10 0 BHAEHM Cc1ccccc1-c1ccc([O-])cc1F ZINC000065340686 179236483 /nfs/dbraw/zinc/23/64/83/179236483.db2.gz LGUIHYDWJNZYBE-UHFFFAOYSA-N -1 3 202.228 3.507 10 0 BHAEHM Cc1ccccc1-c1cc([O-])cc(F)c1 ZINC000065340687 179235446 /nfs/dbraw/zinc/23/54/46/179235446.db2.gz XZWJRSMJSJMLTH-UHFFFAOYSA-N -1 3 202.228 3.507 10 0 BHAEHM Cc1ccc(-c2ccc(F)c([O-])c2)cc1 ZINC000065340693 178323906 /nfs/dbraw/zinc/32/39/06/178323906.db2.gz OASXCAAMXLHTEH-UHFFFAOYSA-N -1 3 202.228 3.507 10 0 BHAEHM Cc1ccc(-c2ccc([O-])cc2F)cc1 ZINC000065340694 178325946 /nfs/dbraw/zinc/32/59/46/178325946.db2.gz NYMCNWRWPREADM-UHFFFAOYSA-N -1 3 202.228 3.507 10 0 BHAEHM Cc1ccc(-c2cc([O-])cc(F)c2)cc1 ZINC000065340695 178321870 /nfs/dbraw/zinc/32/18/70/178321870.db2.gz 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220.218 3.646 10 0 BHAEHM Cc1ccc(-c2cc([O-])cc(F)c2)c(F)c1 ZINC000065340769 178322189 /nfs/dbraw/zinc/32/21/89/178322189.db2.gz VHYHBLFAEPZXOC-UHFFFAOYSA-N -1 3 220.218 3.646 10 0 BHAEHM Cc1ccc(-c2ccc([O-])c(F)c2)cc1F ZINC000065340778 178325995 /nfs/dbraw/zinc/32/59/95/178325995.db2.gz AEVGZLCEESOYCF-UHFFFAOYSA-N -1 3 220.218 3.646 10 0 BHAEHM Cc1ccc(-c2ccc(F)c([O-])c2)cc1F ZINC000065340779 178324228 /nfs/dbraw/zinc/32/42/28/178324228.db2.gz RSNZHKZUGFDMHU-UHFFFAOYSA-N -1 3 220.218 3.646 10 0 BHAEHM Cc1ccc(-c2ccc([O-])cc2F)cc1F ZINC000065340780 178325032 /nfs/dbraw/zinc/32/50/32/178325032.db2.gz HKDUUEFWIVZNOL-UHFFFAOYSA-N -1 3 220.218 3.646 10 0 BHAEHM Cc1ccc(-c2cc([O-])cc(F)c2)cc1F ZINC000065340781 178321535 /nfs/dbraw/zinc/32/15/35/178321535.db2.gz ZJXHVTTWKNXAAT-UHFFFAOYSA-N -1 3 220.218 3.646 10 0 BHAEHM [O-]c1cc(-c2ccccc2Cl)ccc1F ZINC000065340812 183257690 /nfs/dbraw/zinc/25/76/90/183257690.db2.gz LEDXLQZXCJXUBU-UHFFFAOYSA-N -1 3 222.646 3.852 10 0 BHAEHM [O-]c1ccc(-c2ccccc2Cl)c(F)c1 ZINC000065340813 183264856 /nfs/dbraw/zinc/26/48/56/183264856.db2.gz CWJKZUZXBFBMGK-UHFFFAOYSA-N -1 3 222.646 3.852 10 0 BHAEHM [O-]c1cc(F)cc(-c2ccccc2Cl)c1 ZINC000065340814 183259232 /nfs/dbraw/zinc/25/92/32/183259232.db2.gz ZROJJFLCDYAWHI-UHFFFAOYSA-N -1 3 222.646 3.852 10 0 BHAEHM [O-]c1cc(-c2cccc(Cl)c2)ccc1F ZINC000065340815 183254368 /nfs/dbraw/zinc/25/43/68/183254368.db2.gz FLBJISHMBYCNCS-UHFFFAOYSA-N -1 3 222.646 3.852 10 0 BHAEHM [O-]c1cc(F)cc(-c2cccc(Cl)c2)c1 ZINC000065340816 183258050 /nfs/dbraw/zinc/25/80/50/183258050.db2.gz HVXISQOUDAXQKC-UHFFFAOYSA-N -1 3 222.646 3.852 10 0 BHAEHM [O-]c1cc(-c2ccc(Cl)cc2)ccc1F ZINC000065340818 183254708 /nfs/dbraw/zinc/25/47/08/183254708.db2.gz OVKLJXIIGTXBNM-UHFFFAOYSA-N -1 3 222.646 3.852 10 0 BHAEHM [O-]c1ccc(-c2ccc(Cl)cc2)c(F)c1 ZINC000065340819 183264367 /nfs/dbraw/zinc/26/43/67/183264367.db2.gz BQQGHAOKXPFFIP-UHFFFAOYSA-N -1 3 222.646 3.852 10 0 BHAEHM [O-]c1cc(F)cc(-c2ccc(Cl)cc2)c1 ZINC000065340820 183257933 /nfs/dbraw/zinc/25/79/33/183257933.db2.gz YWTJAAHKQALUIH-UHFFFAOYSA-N -1 3 222.646 3.852 10 0 BHAEHM COc1ccc(C)cc1-c1ccc([O-])c(F)c1 ZINC000065340868 175072031 /nfs/dbraw/zinc/07/20/31/175072031.db2.gz KXRAZLYAJHRGJV-UHFFFAOYSA-N -1 3 232.254 3.515 10 0 BHAEHM COc1ccc(C)cc1-c1ccc(F)c([O-])c1 ZINC000065340869 175072636 /nfs/dbraw/zinc/07/26/36/175072636.db2.gz YYIIWNUUIXPGNN-UHFFFAOYSA-N -1 3 232.254 3.515 10 0 BHAEHM COc1ccc(C)cc1-c1ccc([O-])cc1F ZINC000065340870 175072446 /nfs/dbraw/zinc/07/24/46/175072446.db2.gz YCFHSXZGDQAZPA-UHFFFAOYSA-N -1 3 232.254 3.515 10 0 BHAEHM COc1ccc(C)cc1-c1cc([O-])cc(F)c1 ZINC000065340871 175071383 /nfs/dbraw/zinc/07/13/83/175071383.db2.gz FFWWSJDHIABXDF-UHFFFAOYSA-N -1 3 232.254 3.515 10 0 BHAEHM COc1ccc(-c2ccc([O-])c(F)c2)c(C)c1 ZINC000065340872 175034604 /nfs/dbraw/zinc/03/46/04/175034604.db2.gz DMJXTZHAUUCCEA-UHFFFAOYSA-N -1 3 232.254 3.515 10 0 BHAEHM COc1ccc(-c2ccc(F)c([O-])c2)c(C)c1 ZINC000065340873 175033134 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240.636 3.991 10 0 BHAEHM [O-]c1cc(F)cc(-c2ccc(F)c(Cl)c2)c1 ZINC000065340966 183258562 /nfs/dbraw/zinc/25/85/62/183258562.db2.gz LYMKBADPIIBAAE-UHFFFAOYSA-N -1 3 240.636 3.991 10 0 BHAEHM [O-]c1cc(-c2c(F)cc(F)cc2F)ccc1F ZINC000065340968 183254867 /nfs/dbraw/zinc/25/48/67/183254867.db2.gz CUSHEVSFRRCKDY-UHFFFAOYSA-N -1 3 242.171 3.616 10 0 BHAEHM [O-]c1ccc(-c2c(F)cc(F)cc2F)c(F)c1 ZINC000065340969 183263026 /nfs/dbraw/zinc/26/30/26/183263026.db2.gz IMZUQNOLFSIEPZ-UHFFFAOYSA-N -1 3 242.171 3.616 10 0 BHAEHM [O-]c1cc(F)cc(-c2c(F)cc(F)cc2F)c1 ZINC000065340970 183258206 /nfs/dbraw/zinc/25/82/06/183258206.db2.gz VPCJCZOZICYIDH-UHFFFAOYSA-N -1 3 242.171 3.616 10 0 BHAEHM CCOc1ccc(-c2ccc(F)c([O-])c2)c(C)c1 ZINC000065340996 170531101 /nfs/dbraw/zinc/53/11/01/170531101.db2.gz IQOYNOIMUGRGNP-UHFFFAOYSA-N -1 3 246.281 3.905 10 0 BHAEHM O=Cc1cccc(-c2cccc(Cl)c2)c1[O-] ZINC000065341847 385095574 /nfs/dbraw/zinc/09/55/74/385095574.db2.gz ZQDRIHGXANBKBA-UHFFFAOYSA-N -1 3 232.666 3.525 10 0 BHAEHM Cc1ccc(-c2ccc(C=O)c([O-])c2)c(Cl)c1 ZINC000065341929 178323881 /nfs/dbraw/zinc/32/38/81/178323881.db2.gz RISRYWQSTOALIL-UHFFFAOYSA-N -1 3 246.693 3.834 10 0 BHAEHM Cc1ccc(-c2ccc(C=O)c([O-])c2)cc1Cl ZINC000065341935 178324423 /nfs/dbraw/zinc/32/44/23/178324423.db2.gz JAQXAOIZFCJKMP-UHFFFAOYSA-N -1 3 246.693 3.834 10 0 BHAEHM Cc1ccc(-c2cccc(C=O)c2[O-])cc1Cl ZINC000065341936 178327074 /nfs/dbraw/zinc/32/70/74/178327074.db2.gz PQMMAMRUXSHPBD-UHFFFAOYSA-N -1 3 246.693 3.834 10 0 BHAEHM Cc1cc(Cl)cc(-c2ccc([O-])c(C=O)c2)c1 ZINC000065341937 178063010 /nfs/dbraw/zinc/06/30/10/178063010.db2.gz BXXRQMFADJHWQC-UHFFFAOYSA-N -1 3 246.693 3.834 10 0 BHAEHM Cc1cc(Cl)cc(-c2ccc(C=O)c([O-])c2)c1 ZINC000065341938 178063364 /nfs/dbraw/zinc/06/33/64/178063364.db2.gz ONNOXOPYVDZIGP-UHFFFAOYSA-N -1 3 246.693 3.834 10 0 BHAEHM Cc1cc(Cl)cc(-c2cccc(C=O)c2[O-])c1 ZINC000065341939 178063539 /nfs/dbraw/zinc/06/35/39/178063539.db2.gz OWNDHFTVIQQUMP-UHFFFAOYSA-N -1 3 246.693 3.834 10 0 BHAEHM 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Cc1ccsc1-c1ccc([O-])cc1F ZINC000156808629 385058162 /nfs/dbraw/zinc/05/81/62/385058162.db2.gz ULQATMQLKJZHRL-UHFFFAOYSA-N -1 3 208.257 3.568 10 0 BHAEHM CCc1ccc([O-])c(Oc2ccccc2)c1 ZINC000165910988 343250768 /nfs/dbraw/zinc/25/07/68/343250768.db2.gz ZCGGKXFDQCZQOJ-UHFFFAOYSA-N -1 3 214.264 3.747 10 0 BHAEHM [O-]c1ccccc1-c1cc(-c2ccccc2)on1 ZINC000166127745 183298303 /nfs/dbraw/zinc/29/83/03/183298303.db2.gz HNKLAQFSSXMJLL-UHFFFAOYSA-N -1 3 237.258 3.714 10 0 BHAEHM Cc1sccc1-c1cc([O-])cc(F)c1 ZINC000168118718 351300596 /nfs/dbraw/zinc/30/05/96/351300596.db2.gz FDOFOGMJXCAZLK-UHFFFAOYSA-N -1 3 208.257 3.568 10 0 BHAEHM Cc1cccc(C)c1Oc1nc2ccccc2[n-]1 ZINC000168635480 343619985 /nfs/dbraw/zinc/61/99/85/343619985.db2.gz QHVRNDBEJPDEPB-UHFFFAOYSA-N -1 3 238.290 3.972 10 0 BHAEHM Cc1ccc(-c2nc3cccc([O-])c3s2)cc1 ZINC000196139648 358430965 /nfs/dbraw/zinc/43/09/65/358430965.db2.gz GXJFKSVKCUDDJY-UHFFFAOYSA-N -1 3 241.315 3.977 10 0 BHAEHM C=Cc1c(C)c2ccccc2[n-]c1=S ZINC000196446514 398113516 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RANOXJCDOPLUNQ-NSCUHMNNSA-N -1 3 204.294 3.726 10 0 BHAEHM [O-]c1ccc(F)cc1-c1sccc1Cl ZINC000229955624 342859897 /nfs/dbraw/zinc/85/98/97/342859897.db2.gz IAWNWABFCLBINZ-UHFFFAOYSA-N -1 3 228.675 3.913 10 0 BHAEHM CC(C)CCNc1ccc([O-])c(Cl)c1 ZINC000232390729 352649636 /nfs/dbraw/zinc/64/96/36/352649636.db2.gz GDTIISCTNCFTNQ-UHFFFAOYSA-N -1 3 213.708 3.504 10 0 BHAEHM S=c1[n-]c(-c2cccc(Cl)c2Cl)co1 ZINC000236575153 344398177 /nfs/dbraw/zinc/39/81/77/344398177.db2.gz LEXBLXVNHLLTTI-UHFFFAOYSA-N -1 3 246.118 3.937 10 0 BHAEHM [O-]c1cc2ccccc2cc1C(F)(F)F ZINC000238724932 361372279 /nfs/dbraw/zinc/37/22/79/361372279.db2.gz KMDFKBDRFRSUBC-UHFFFAOYSA-N -1 3 212.170 3.564 10 0 BHAEHM [O-]c1ccccc1N=Cc1ccc(Cl)cc1 ZINC000254710300 349309041 /nfs/dbraw/zinc/30/90/41/349309041.db2.gz APRQRRDWZCCWRO-UHFFFAOYSA-N -1 3 231.682 3.796 10 0 BHAEHM [O-]c1ccccc1N=Cc1ccccc1Cl ZINC000254868893 349344921 /nfs/dbraw/zinc/34/49/21/349344921.db2.gz FXGMXVFSQYHGIU-UHFFFAOYSA-N -1 3 231.682 3.796 10 0 BHAEHM Cc1c(C)c(Br)c(C)c(Cl)c1[O-] ZINC000306195307 371997658 /nfs/dbraw/zinc/99/76/58/371997658.db2.gz HXMLUNVITUFNFN-UHFFFAOYSA-N -1 3 249.535 3.733 10 0 BHAEHM S=c1cc(-c2ccsc2Cl)cn[n-]1 ZINC000306214997 387265675 /nfs/dbraw/zinc/26/56/75/387265675.db2.gz IFKSYHIKSBZWSY-UHFFFAOYSA-N -1 3 228.729 3.521 10 0 BHAEHM Cc1cc(C)c(SC(F)(F)F)c([O-])c1 ZINC000306520709 360357298 /nfs/dbraw/zinc/35/72/98/360357298.db2.gz LIRNFDWNKOVMID-UHFFFAOYSA-N -1 3 222.231 3.621 10 0 BHAEHM [O-]c1cc(Cl)c(Cl)c(C(F)F)c1 ZINC000306580288 360470519 /nfs/dbraw/zinc/47/05/19/360470519.db2.gz OHMIMHHRGINRMN-UHFFFAOYSA-N -1 3 213.010 3.637 10 0 BHAEHM [O-]c1cc(Cl)cc(Cl)c1OC(F)(F)F ZINC000306644365 361835085 /nfs/dbraw/zinc/83/50/85/361835085.db2.gz ZGBBTVCVGLUQNB-UHFFFAOYSA-N -1 3 246.999 3.598 10 0 BHAEHM [O-]c1ccc(Cl)c(Cl)c1OC(F)(F)F ZINC000306705512 386740193 /nfs/dbraw/zinc/74/01/93/386740193.db2.gz OZLJLTUITGGXGN-UHFFFAOYSA-N -1 3 246.999 3.598 10 0 BHAEHM [O-]c1cc(Cl)c(Cl)c(C(F)(F)F)c1 ZINC000306818760 351086158 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FJBLYJGMESOOPM-UHFFFAOYSA-N -1 3 240.171 3.911 10 0 BHAEHM CCc1cc([O-])c(C(F)(F)F)c(C(F)F)c1 ZINC000575670374 384455615 /nfs/dbraw/zinc/45/56/15/384455615.db2.gz GNXBEOQEQZMKEK-UHFFFAOYSA-N -1 3 240.171 3.911 10 0 BHAEHM CCc1cc(C(F)(F)F)c([O-])cc1C(F)F ZINC000575670384 387332498 /nfs/dbraw/zinc/33/24/98/387332498.db2.gz GTEOIRMRTASQKP-UHFFFAOYSA-N -1 3 240.171 3.911 10 0 BHAEHM CCc1cc([O-])c(C(F)(F)F)cc1C(F)F ZINC000575670430 384455380 /nfs/dbraw/zinc/45/53/80/384455380.db2.gz HLZOMGQFFHEDTE-UHFFFAOYSA-N -1 3 240.171 3.911 10 0 BHAEHM CCc1cc(C(F)F)cc([O-])c1C(F)(F)F ZINC000575670494 387334125 /nfs/dbraw/zinc/33/41/25/387334125.db2.gz JDFIDZQFSXHFIH-UHFFFAOYSA-N -1 3 240.171 3.911 10 0 BHAEHM CCc1cc(C(F)(F)F)cc([O-])c1C(F)F ZINC000575670528 387335035 /nfs/dbraw/zinc/33/50/35/387335035.db2.gz KXVJXXXQRFNLTC-UHFFFAOYSA-N -1 3 240.171 3.911 10 0 BHAEHM CCc1cc([O-])c(C(F)F)cc1C(F)(F)F ZINC000575671270 387335058 /nfs/dbraw/zinc/33/50/58/387335058.db2.gz PTWYAXAJTPBSDL-UHFFFAOYSA-N -1 3 240.171 3.911 10 0 BHAEHM CCc1cc(C(F)F)cc(C(F)(F)F)c1[O-] ZINC000575671474 387334841 /nfs/dbraw/zinc/33/48/41/387334841.db2.gz SLOHJTHTCPTZCF-UHFFFAOYSA-N -1 3 240.171 3.911 10 0 BHAEHM CCc1cc(C(F)F)c([O-])cc1C(F)(F)F ZINC000575671539 384465461 /nfs/dbraw/zinc/46/54/61/384465461.db2.gz UHTYOUKDLTVBQZ-UHFFFAOYSA-N -1 3 240.171 3.911 10 0 BHAEHM CCc1cc(C(F)(F)F)cc(C(F)F)c1[O-] ZINC000575671744 387338558 /nfs/dbraw/zinc/33/85/58/387338558.db2.gz WNIJJFNBHSKESM-UHFFFAOYSA-N -1 3 240.171 3.911 10 0 BHAEHM CCc1ccc(C(F)F)c(C(F)(F)F)c1[O-] ZINC000575671871 387340757 /nfs/dbraw/zinc/34/07/57/387340757.db2.gz YPIXWCFDLUNHMM-UHFFFAOYSA-N -1 3 240.171 3.911 10 0 BHAEHM [O-]c1cc(C(F)F)c(Cl)c(C(F)F)c1 ZINC000575677639 384495117 /nfs/dbraw/zinc/49/51/17/384495117.db2.gz UKFOKEZWASFGDA-UHFFFAOYSA-N -1 3 228.572 3.921 10 0 BHAEHM CC(=O)c1cccc(-c2ccc(Cl)cc2)c1[O-] ZINC000584603546 358262372 /nfs/dbraw/zinc/26/23/72/358262372.db2.gz CZTVBNCCLTXOJC-UHFFFAOYSA-N -1 3 246.693 3.915 10 0 BHAEHM CCCCCCC(=O)[N-]OCc1cccc(C)c1 ZINC000584604924 358263740 /nfs/dbraw/zinc/26/37/40/358263740.db2.gz HJUXSJPSNPSKFY-UHFFFAOYSA-N -1 3 249.354 3.513 10 0 BHAEHM CC[C@H](C(=O)c1cccc([O-])c1)c1ccccc1 ZINC000584616340 491070094 /nfs/dbraw/zinc/07/00/94/491070094.db2.gz DBVAXCXHPISPKP-HNNXBMFYSA-N -1 3 240.302 3.769 10 0 BHAEHM CC[C@@H](C(=O)c1cccc([O-])c1)c1ccccc1 ZINC000584616341 491070084 /nfs/dbraw/zinc/07/00/84/491070084.db2.gz DBVAXCXHPISPKP-OAHLLOKOSA-N -1 3 240.302 3.769 10 0 BHAEHM CCC(=O)c1ccc(Oc2cccc([O-])c2)cc1 ZINC000584621155 358288456 /nfs/dbraw/zinc/28/84/56/358288456.db2.gz GGKKYKFHNZEMRI-UHFFFAOYSA-N -1 3 242.274 3.777 10 0 BHAEHM [O-]c1cccc2sc3cccc(F)c3c21 ZINC000584640845 387507168 /nfs/dbraw/zinc/50/71/68/387507168.db2.gz ZZZLQAYSLRKRMT-UHFFFAOYSA-N -1 3 218.252 3.899 10 0 BHAEHM [O-]c1cc(Cl)c(F)cc1-c1ccccc1 ZINC000584660775 358311912 /nfs/dbraw/zinc/31/19/12/358311912.db2.gz NJLJIHWIZXZCAI-UHFFFAOYSA-N -1 3 222.646 3.852 10 0 BHAEHM [O-]c1ccccc1-c1nc2ccc(Cl)cc2o1 ZINC000584661187 358311953 /nfs/dbraw/zinc/31/19/53/358311953.db2.gz NBOVDRUZMTYXLX-UHFFFAOYSA-N -1 3 245.665 3.854 10 0 BHAEHM CCSc1c2cc(C)ccc2oc1C(=O)[O-] ZINC000584881102 343082111 /nfs/dbraw/zinc/08/21/11/343082111.db2.gz CKQSWOVZOKWFNI-UHFFFAOYSA-N -1 3 236.292 3.551 10 0 BHAEHM CSc1c(C(=O)[O-])oc2ccc(Cl)cc21 ZINC000584882027 343083871 /nfs/dbraw/zinc/08/38/71/343083871.db2.gz XWCIEIXVYMFALY-UHFFFAOYSA-N -1 3 242.683 3.506 10 0 BHAEHM CCSc1c2cccc(C)c2oc1C(=O)[O-] ZINC000584882052 343079925 /nfs/dbraw/zinc/07/99/25/343079925.db2.gz YTKAMOLVMCIPJF-UHFFFAOYSA-N -1 3 236.292 3.551 10 0 BHAEHM [O-]c1ccc(F)cc1Oc1cccc(Cl)c1 ZINC000616579032 349127771 /nfs/dbraw/zinc/12/77/71/349127771.db2.gz OKKVIUCHJCDCKL-UHFFFAOYSA-N -1 3 238.645 3.977 10 0 BHAEHM [O-]c1cc2ccc(Cl)cc2nc1C(F)F ZINC000685963120 538910040 /nfs/dbraw/zinc/91/00/40/538910040.db2.gz GVJNQPDGDDOGNG-UHFFFAOYSA-N -1 3 229.613 3.531 10 0 BHAEHM [O-]c1cc2cccc(Cl)c2nc1C(F)F ZINC000685963420 538912975 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