smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(c2ccccc2)C(=O)c2ccccc2C1=O ZINC000000042236 363282885 /nfs/dbraw/zinc/28/28/85/363282885.db2.gz GFZAUOLOWQXZAL-UHFFFAOYSA-N 0 0 236.270 3.024 50 10 BGCARN CN(C)c1ccc(/C=C/c2ccncc2)cc1 ZINC000000056874 383822224 /nfs/dbraw/zinc/82/22/24/383822224.db2.gz LIXUVTQYCRSIET-ONEGZZNKSA-N 0 0 224.307 3.318 50 10 BGCARN O=C1c2ccccc2-c2nc3ccccc3cc21 ZINC000000064440 182845170 /nfs/dbraw/zinc/84/51/70/182845170.db2.gz XCNNXMKPXRCGJQ-UHFFFAOYSA-N 0 0 231.254 3.446 50 10 BGCARN Cc1ccc(C)c(COc2ccc(C)nc2N)c1 ZINC000000083201 383823098 /nfs/dbraw/zinc/82/30/98/383823098.db2.gz IYLWJTCYIKKOBV-UHFFFAOYSA-N 0 0 242.322 3.168 50 10 BGCARN CCOC(=O)c1ccc(-n2c(C)ccc2C)cc1 ZINC000000083761 170294758 /nfs/dbraw/zinc/29/47/58/170294758.db2.gz FIQJDBIRRVQTJN-UHFFFAOYSA-N 0 0 243.306 3.271 50 10 BGCARN Cc1sc(N)nc1-c1ccc(C)cc1 ZINC000000084123 178335311 /nfs/dbraw/zinc/33/53/11/178335311.db2.gz LARKPJHOVACKEM-UHFFFAOYSA-N 0 0 204.298 3.009 50 10 BGCARN CC(C)Oc1ccccc1Oc1ccc(N)cn1 ZINC000000092626 187923598 /nfs/dbraw/zinc/92/35/98/187923598.db2.gz XWDDOSOCPTUYHK-UHFFFAOYSA-N 0 0 244.294 3.243 50 10 BGCARN Cc1cc(Cl)ccc1Oc1ccc(N)cn1 ZINC000000092637 178069891 /nfs/dbraw/zinc/06/98/91/178069891.db2.gz DVXVRGGVIMNANI-UHFFFAOYSA-N 0 0 234.686 3.418 50 10 BGCARN Cc1cc(Oc2ccc(N)cn2)ccc1Cl ZINC000000092669 178214745 /nfs/dbraw/zinc/21/47/45/178214745.db2.gz WLGFEUQNIQLGGZ-UHFFFAOYSA-N 0 0 234.686 3.418 50 10 BGCARN Cc1cccc(Oc2ccc(N)cn2)c1C ZINC000000092688 383825019 /nfs/dbraw/zinc/82/50/19/383825019.db2.gz XINLHLGITRDWJY-UHFFFAOYSA-N 0 0 214.268 3.073 50 10 BGCARN Cc1ccc(C)n1-c1ccc([N+](=O)[O-])cc1 ZINC000000106609 342674678 /nfs/dbraw/zinc/67/46/78/342674678.db2.gz JXJRCFOGAIXRCU-UHFFFAOYSA-N 0 0 216.240 3.002 50 10 BGCARN CCOC(=O)c1cc(C)n(-c2ccccc2)c1C ZINC000000113295 170291428 /nfs/dbraw/zinc/29/14/28/170291428.db2.gz LNBCSWPBLZPWKQ-UHFFFAOYSA-N 0 0 243.306 3.271 50 10 BGCARN CCOC(=O)c1cc(-c2ccc(N)cc2)oc1C ZINC000000113368 170290812 /nfs/dbraw/zinc/29/08/12/170290812.db2.gz HOOXMKJYQNXIIY-UHFFFAOYSA-N 0 0 245.278 3.014 50 10 BGCARN Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1 ZINC000000123084 342675794 /nfs/dbraw/zinc/67/57/94/342675794.db2.gz QWHNNYUNGVIXJA-UHFFFAOYSA-N 0 0 246.697 3.175 50 10 BGCARN CC(=S)/C=C1\Sc2ccccc2N1C ZINC000000124118 344555536 /nfs/dbraw/zinc/55/55/36/344555536.db2.gz RJGXJDGXQRPPDM-XFFZJAGNSA-N 0 0 221.350 3.460 50 10 aggregator BGCARN CSc1ncc(-c2ccc(Cl)cc2)n1C ZINC000000128750 342675913 /nfs/dbraw/zinc/67/59/13/342675913.db2.gz MXBDVGOKPSSVOL-UHFFFAOYSA-N 0 0 238.743 3.462 50 10 BGCARN Cc1ccc(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000000133253 342676275 /nfs/dbraw/zinc/67/62/75/342676275.db2.gz KGSYQKFMWVMRRU-UHFFFAOYSA-N 0 0 216.240 3.002 50 10 BGCARN COc1ccc(-n2c(C)ccc2C)c([N+](=O)[O-])c1 ZINC000000139429 175044324 /nfs/dbraw/zinc/04/43/24/175044324.db2.gz OYAZOHRPVMMCKA-UHFFFAOYSA-N 0 0 246.266 3.011 50 10 BGCARN CN(C)c1ccc([C@H]2Nc3ccccc3O2)cc1 ZINC000000144498 342677104 /nfs/dbraw/zinc/67/71/04/342677104.db2.gz YYNNQVWQBKQUGS-HNNXBMFYSA-N 0 0 240.306 3.256 50 10 BGCARN CN(C)c1ccc([C@@H]2Nc3ccccc3O2)cc1 ZINC000000144501 342677045 /nfs/dbraw/zinc/67/70/45/342677045.db2.gz YYNNQVWQBKQUGS-OAHLLOKOSA-N 0 0 240.306 3.256 50 10 BGCARN Cc1ccc(C)n1-c1ccc(O)c(Cl)c1 ZINC000000153500 342677346 /nfs/dbraw/zinc/67/73/46/342677346.db2.gz SUGYSBSEOIJZNB-UHFFFAOYSA-N 0 0 221.687 3.453 50 10 BGCARN CC(=O)c1ccc(-n2c(C)ccc2C)cc1 ZINC000000153639 383836878 /nfs/dbraw/zinc/83/68/78/383836878.db2.gz QYTWQHUEXYLNLA-UHFFFAOYSA-N 0 0 213.280 3.297 50 10 BGCARN Cc1ccc(C)n1-c1cc(-c2ccccc2)n[nH]1 ZINC000000155687 342677696 /nfs/dbraw/zinc/67/76/96/342677696.db2.gz QBFRYMGQXIAWHE-UHFFFAOYSA-N 0 0 237.306 3.484 50 10 BGCARN Cc1ccc(C)n1-c1cc([N+](=O)[O-])ccc1F ZINC000000163648 178508630 /nfs/dbraw/zinc/50/86/30/178508630.db2.gz FVOXWOJMSLDMME-UHFFFAOYSA-N 0 0 234.230 3.141 50 10 BGCARN CC(C)(C)c1cc(C(C)(C)C)c(O)c(O)c1O ZINC000000165671 383839457 /nfs/dbraw/zinc/83/94/57/383839457.db2.gz NRVDOWRFIAEMPS-UHFFFAOYSA-N 0 0 238.327 3.398 50 10 BGCARN Nc1ccc(Oc2ccc(Cl)cc2)nc1 ZINC000000166484 342678647 /nfs/dbraw/zinc/67/86/47/342678647.db2.gz POEUJOWYZVKVMS-UHFFFAOYSA-N 0 0 220.659 3.110 50 10 BGCARN CC(=O)Nc1ccc(-n2c(C)ccc2C)cc1 ZINC000000193354 526932597 /nfs/dbraw/zinc/93/25/97/526932597.db2.gz DZIJOLMRKKJSMB-UHFFFAOYSA-N 0 0 228.295 3.053 50 10 BGCARN Cc1ccc(C)n1-c1ccc(N(C)C)cc1 ZINC000000233945 342680949 /nfs/dbraw/zinc/68/09/49/342680949.db2.gz XGLXLUSJJLDMLH-UHFFFAOYSA-N 0 0 214.312 3.160 50 10 BGCARN CNc1ccc(C)cc1C(=O)c1ccccc1 ZINC000000236333 491128836 /nfs/dbraw/zinc/12/88/36/491128836.db2.gz UTJFPYHINXBLFT-UHFFFAOYSA-N 0 0 225.291 3.268 50 10 BGCARN CN(C)c1ccc(-c2nc3ccccc3[nH]2)cc1 ZINC000000236856 342680990 /nfs/dbraw/zinc/68/09/90/342680990.db2.gz ZKBBGUJBGLTNEK-UHFFFAOYSA-N 0 0 237.306 3.296 50 10 BGCARN Nc1ccc(CCc2nc3ccccc3o2)cc1 ZINC000000241750 342681225 /nfs/dbraw/zinc/68/12/25/342681225.db2.gz MGGJGFVVDXXCPJ-UHFFFAOYSA-N 0 0 238.290 3.195 50 10 BGCARN CCc1c(C)cn2c1-c1ccc(C)n1CC2 ZINC000000271221 344671491 /nfs/dbraw/zinc/67/14/91/344671491.db2.gz QESRAKJYLNMSEJ-UHFFFAOYSA-N 0 0 214.312 3.149 50 10 BGCARN COc1ccc(Oc2ccc(N)cc2)cc1 ZINC000000282311 175174018 /nfs/dbraw/zinc/17/40/18/175174018.db2.gz VTYZDTAGEMAJMM-UHFFFAOYSA-N 0 0 215.252 3.070 50 10 BGCARN CC(=O)c1ccc(Oc2ccc(N)cc2)cc1 ZINC000000288834 188099324 /nfs/dbraw/zinc/09/93/24/188099324.db2.gz LLPBSWDPJYOIRK-UHFFFAOYSA-N 0 0 227.263 3.264 50 10 BGCARN CC(=O)Nc1ccc(/N=N/N2CCCCC2)cc1 ZINC000000306245 190969568 /nfs/dbraw/zinc/96/95/68/190969568.db2.gz XTKILAVIANMFTK-FOCLMDBBSA-N 0 0 246.314 3.130 50 10 BGCARN O=C(c1ccc(F)cc1)c1cccc2c1NCC2 ZINC000000307544 342682798 /nfs/dbraw/zinc/68/27/98/342682798.db2.gz GZHWCEDMTPIREV-UHFFFAOYSA-N 0 0 241.265 3.025 50 10 BGCARN COc1cccc(Oc2ccc(N)cc2)c1 ZINC000000317306 175284816 /nfs/dbraw/zinc/28/48/16/175284816.db2.gz MNHIVXZAHWHPHI-UHFFFAOYSA-N 0 0 215.252 3.070 50 10 BGCARN c1csc(SCc2nc3ccccc3[nH]2)n1 ZINC000000332352 383853851 /nfs/dbraw/zinc/85/38/51/383853851.db2.gz AGTJDOCDBAJEHE-UHFFFAOYSA-N 0 0 247.348 3.312 50 10 BGCARN Cc1cc(C=O)c(C)n1-c1ccc(C)cc1 ZINC000000332813 178345088 /nfs/dbraw/zinc/34/50/88/178345088.db2.gz YGUWNSYHYBHIIC-UHFFFAOYSA-N 0 0 213.280 3.215 50 10 BGCARN CCc1ccc(-n2c(C)cc(C=O)c2C)cc1 ZINC000000333946 171781497 /nfs/dbraw/zinc/78/14/97/171781497.db2.gz OHTOIZUKXXRNDL-UHFFFAOYSA-N 0 0 227.307 3.469 50 10 BGCARN CCc1ccccc1-n1c(C)cc(C=O)c1C ZINC000000333950 171869910 /nfs/dbraw/zinc/86/99/10/171869910.db2.gz YHBICGIUEWNWRA-UHFFFAOYSA-N 0 0 227.307 3.469 50 10 BGCARN Cc1cc(C=O)c(C)n1-c1ccccc1F ZINC000000333953 342683564 /nfs/dbraw/zinc/68/35/64/342683564.db2.gz AWMIXYYZKHFFFW-UHFFFAOYSA-N 0 0 217.243 3.046 50 10 BGCARN CN(C)c1ccc(CCc2ccc(N)cc2)cc1 ZINC000000345905 342684340 /nfs/dbraw/zinc/68/43/40/342684340.db2.gz HWUFKYQLZUADIL-UHFFFAOYSA-N 0 0 240.350 3.120 50 10 BGCARN CCOc1ccccc1CNc1ccc(O)cc1 ZINC000000359743 170593909 /nfs/dbraw/zinc/59/39/09/170593909.db2.gz QRHODCFUINANGJ-UHFFFAOYSA-N 0 0 243.306 3.403 50 10 BGCARN Cc1ccc(CNc2ccc(O)cc2)cc1 ZINC000000359752 342684929 /nfs/dbraw/zinc/68/49/29/342684929.db2.gz USKQHOISYIBLIL-UHFFFAOYSA-N 0 0 213.280 3.313 50 10 BGCARN COC(=O)c1ccc(-n2c(C)ccc2C)c(C)c1 ZINC000000361436 383858448 /nfs/dbraw/zinc/85/84/48/383858448.db2.gz IFWZVAVCVVIKEO-UHFFFAOYSA-N 0 0 243.306 3.189 50 10 BGCARN Cc1ccc(C(=S)c2ccc[nH]2)cc1 ZINC000000367529 384142740 /nfs/dbraw/zinc/14/27/40/384142740.db2.gz WVKGULWMJCYCQV-UHFFFAOYSA-N 0 0 201.294 3.089 50 10 BGCARN Cc1sc(N)nc1-c1ccc(C)c(C)c1 ZINC000000373253 178336109 /nfs/dbraw/zinc/33/61/09/178336109.db2.gz TYFLPTHRTUYMKD-UHFFFAOYSA-N 0 0 218.325 3.318 50 10 BGCARN CCOc1ccc(-n2c(C)ccc2C)cc1 ZINC000000378279 170534364 /nfs/dbraw/zinc/53/43/64/170534364.db2.gz ZDIOYIPJINVOQA-UHFFFAOYSA-N 0 0 215.296 3.493 50 10 BGCARN Oc1ccccc1CNc1ccc(F)cc1F ZINC000000388915 183303351 /nfs/dbraw/zinc/30/33/51/183303351.db2.gz YSUXLYPTGOBWLT-UHFFFAOYSA-N 0 0 235.233 3.283 50 10 BGCARN CC1=C(C)C[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]2C1 ZINC000000391323 168086333 /nfs/dbraw/zinc/08/63/33/168086333.db2.gz YFXCHAUHDMOLPI-OKILXGFUSA-N 0 0 240.302 3.428 50 10 BGCARN COc1ccc(N2Cc3ccccc3C2)cc1 ZINC000000392313 175140175 /nfs/dbraw/zinc/14/01/75/175140175.db2.gz TVZLPBJFNKOMSL-UHFFFAOYSA-N 0 0 225.291 3.215 50 10 BGCARN CCOc1ccc(NCc2ccccc2O)cc1 ZINC000000395185 342686201 /nfs/dbraw/zinc/68/62/01/342686201.db2.gz DLGWUDJVBCRQAR-UHFFFAOYSA-N 0 0 243.306 3.403 50 10 BGCARN COc1cccc(NCc2ccccc2O)c1 ZINC000000395188 175278812 /nfs/dbraw/zinc/27/88/12/175278812.db2.gz RPTNQPWTZCSQDB-UHFFFAOYSA-N 0 0 229.279 3.013 50 10 BGCARN COc1cccc(CNc2ccc(F)cc2)c1O ZINC000000397774 175268987 /nfs/dbraw/zinc/26/89/87/175268987.db2.gz WAWRXHIWBGKAHR-UHFFFAOYSA-N 0 0 247.269 3.152 50 10 BGCARN COc1cccc(CNc2ccc(C)cc2)c1O ZINC000000397777 175268905 /nfs/dbraw/zinc/26/89/05/175268905.db2.gz WCOSRHLLKLBDJU-UHFFFAOYSA-N 0 0 243.306 3.321 50 10 BGCARN CC(C)c1cc2c(o1)C(=O)c1ccccc1C2=O ZINC000000402477 363292765 /nfs/dbraw/zinc/29/27/65/363292765.db2.gz FCFUHTATCQCHCJ-UHFFFAOYSA-N 0 0 240.258 3.178 50 10 BGCARN Cc1ccc(NCc2ccccc2O)cc1F ZINC000000407511 342687006 /nfs/dbraw/zinc/68/70/06/342687006.db2.gz PRGHWMOPZBJNLU-UHFFFAOYSA-N 0 0 231.270 3.452 50 10 BGCARN Oc1ccccc1CNc1ccc(F)c(F)c1 ZINC000000407512 183303485 /nfs/dbraw/zinc/30/34/85/183303485.db2.gz GWTNYXVIYGNWAP-UHFFFAOYSA-N 0 0 235.233 3.283 50 10 BGCARN CCc1ccc(-c2nc(N)sc2C)cc1 ZINC000000408210 342687004 /nfs/dbraw/zinc/68/70/04/342687004.db2.gz DXJYDMVDEAVIJL-UHFFFAOYSA-N 0 0 218.325 3.263 50 10 BGCARN Oc1ccccc1CNc1ccc(F)cc1 ZINC000000409925 183303333 /nfs/dbraw/zinc/30/33/33/183303333.db2.gz JKTBLHUOEYLYNG-UHFFFAOYSA-N 0 0 217.243 3.143 50 10 BGCARN COc1ccc(NCc2ccccc2O)cc1 ZINC000000409927 175152499 /nfs/dbraw/zinc/15/24/99/175152499.db2.gz HLFHQRSQVWQRJY-UHFFFAOYSA-N 0 0 229.279 3.013 50 10 BGCARN CN(C)c1ccc(CNc2ccccc2)cc1 ZINC000000409929 345527812 /nfs/dbraw/zinc/52/78/12/345527812.db2.gz AXXHOCGONWPRDR-UHFFFAOYSA-N 0 0 226.323 3.365 50 10 BGCARN Cc1ccc(NCc2ccccc2O)cc1 ZINC000000409951 342687297 /nfs/dbraw/zinc/68/72/97/342687297.db2.gz WFHKXPNAEQCZDW-UHFFFAOYSA-N 0 0 213.280 3.313 50 10 BGCARN Cc1cccc(NCc2ccccc2O)c1 ZINC000000409955 179150544 /nfs/dbraw/zinc/15/05/44/179150544.db2.gz NBAMMAUECPRAGS-UHFFFAOYSA-N 0 0 213.280 3.313 50 10 BGCARN Nc1sccc1C(=O)c1ccc(Cl)cc1 ZINC000000415521 388417075 /nfs/dbraw/zinc/41/70/75/388417075.db2.gz HFLMHMGIVXQGIB-UHFFFAOYSA-N 0 0 237.711 3.215 50 10 aggregator BGCARN Cc1cc(C=O)c(C)n1-c1cccc(C)c1 ZINC000000446577 179000463 /nfs/dbraw/zinc/00/04/63/179000463.db2.gz FKEZLVYJTIRCEZ-UHFFFAOYSA-N 0 0 213.280 3.215 50 10 BGCARN O=C(C=C(S)c1cccs1)c1ccncc1 ZINC000000446591 383867723 /nfs/dbraw/zinc/86/77/23/383867723.db2.gz KEHHNCLTHVNALJ-UHFFFAOYSA-N 0 0 247.344 3.134 50 10 BGCARN Cc1cc(C=O)c(C)n1-c1ccccc1C ZINC000000447024 179240670 /nfs/dbraw/zinc/24/06/70/179240670.db2.gz GKCYDEMQPZTSEF-UHFFFAOYSA-N 0 0 213.280 3.215 50 10 BGCARN CCOc1ccc(-n2c(C)cc(C=O)c2C)cc1 ZINC000000447254 342687764 /nfs/dbraw/zinc/68/77/64/342687764.db2.gz QVRRKDGIJPPJKP-UHFFFAOYSA-N 0 0 243.306 3.305 50 10 BGCARN Cc1ccc(C)n1-c1ccc(Cl)c(O)c1 ZINC000000447384 346419414 /nfs/dbraw/zinc/41/94/14/346419414.db2.gz FOBUFBMRTTXBEU-UHFFFAOYSA-N 0 0 221.687 3.453 50 10 BGCARN Cc1cc(C=O)c(C)n1-c1cccc(F)c1 ZINC000000450378 342687805 /nfs/dbraw/zinc/68/78/05/342687805.db2.gz PLCBYAIRHPWRPH-UHFFFAOYSA-N 0 0 217.243 3.046 50 10 BGCARN Cc1ccc(C)n1-c1ccc(C)c([N+](=O)[O-])c1 ZINC000000451463 178345704 /nfs/dbraw/zinc/34/57/04/178345704.db2.gz REMBVYZZSNCLTG-UHFFFAOYSA-N 0 0 230.267 3.311 50 10 BGCARN Cc1ccc(C)n1-c1ccc([N+](=O)[O-])cc1C ZINC000000451467 178270843 /nfs/dbraw/zinc/27/08/43/178270843.db2.gz IMIYFDKUBSTZII-UHFFFAOYSA-N 0 0 230.267 3.311 50 10 BGCARN COc1ccc([N+](=O)[O-])cc1-n1c(C)ccc1C ZINC000000451490 383867814 /nfs/dbraw/zinc/86/78/14/383867814.db2.gz HEDZMTUPSZLRGS-UHFFFAOYSA-N 0 0 246.266 3.011 50 10 BGCARN COc1cc([N+](=O)[O-])ccc1-n1c(C)ccc1C ZINC000000451630 175017767 /nfs/dbraw/zinc/01/77/67/175017767.db2.gz PINSAGAWSQYKSN-UHFFFAOYSA-N 0 0 246.266 3.011 50 10 BGCARN Cc1ccc(C)n1-c1ccc(C)cc1[N+](=O)[O-] ZINC000000452929 178345985 /nfs/dbraw/zinc/34/59/85/178345985.db2.gz VFRPDMZRWLWYAM-UHFFFAOYSA-N 0 0 230.267 3.311 50 10 BGCARN Cc1ccc(C)n1-c1ccc(Cl)cc1O ZINC000000454025 346419257 /nfs/dbraw/zinc/41/92/57/346419257.db2.gz MHJWTUXRFPMUSZ-UHFFFAOYSA-N 0 0 221.687 3.453 50 10 BGCARN COc1ccc(Cn2c(C)ccc2C)cc1 ZINC000000454725 175122862 /nfs/dbraw/zinc/12/28/62/175122862.db2.gz VDIDWYVYQADTCC-UHFFFAOYSA-N 0 0 215.296 3.162 50 10 BGCARN COc1ccc(-n2c(C)ccc2C)cc1 ZINC000000454751 175044364 /nfs/dbraw/zinc/04/43/64/175044364.db2.gz ZJXMRHDTQFPICU-UHFFFAOYSA-N 0 0 201.269 3.103 50 10 BGCARN O=C(c1cccc(F)c1)c1cccc2c1NCC2 ZINC000000462480 182672571 /nfs/dbraw/zinc/67/25/71/182672571.db2.gz ZBYUEKNAJNMVAP-UHFFFAOYSA-N 0 0 241.265 3.025 50 10 BGCARN Cc1cc(CO)c(C)n1-c1ccc(Cl)cc1 ZINC000000470952 178045537 /nfs/dbraw/zinc/04/55/37/178045537.db2.gz UUDNTJPPGNLEJC-UHFFFAOYSA-N 0 0 235.714 3.240 50 10 BGCARN Cc1sc(N)nc1-c1ccc(C)cc1C ZINC000000476138 178335737 /nfs/dbraw/zinc/33/57/37/178335737.db2.gz AZBAQHIVVLQMFX-UHFFFAOYSA-N 0 0 218.325 3.318 50 10 BGCARN Cc1c(C)n2cc(C)ccc2c1C=S ZINC000000481511 178939852 /nfs/dbraw/zinc/93/98/52/178939852.db2.gz KWRCLXZVCBWUCL-UHFFFAOYSA-N 0 0 203.310 3.212 50 10 BGCARN Cc1cc2sc(C)c(C)n2c1C=S ZINC000000481514 178307824 /nfs/dbraw/zinc/30/78/24/178307824.db2.gz PIBGGPNAZBLNKU-UHFFFAOYSA-N 0 0 209.339 3.274 50 10 BGCARN CCOC(=O)c1cccc(-n2c(C)ccc2C)c1 ZINC000000487305 170298421 /nfs/dbraw/zinc/29/84/21/170298421.db2.gz BNMHUEKMXWUBGV-UHFFFAOYSA-N 0 0 243.306 3.271 50 10 BGCARN Oc1ccc([C@H]2C[C@H]3CC[C@@H]2C3)cc1O ZINC000000506377 183278013 /nfs/dbraw/zinc/27/80/13/183278013.db2.gz JARXDSZNTUVDEE-NGZCFLSTSA-N 0 0 204.269 3.001 50 10 BGCARN Oc1ccc([C@@H]2C[C@H]3CC[C@@H]2C3)cc1O ZINC000000506378 183278169 /nfs/dbraw/zinc/27/81/69/183278169.db2.gz JARXDSZNTUVDEE-IQJOONFLSA-N 0 0 204.269 3.001 50 10 BGCARN CC(=O)c1c(C)c(C)c2n1CCn1c(C)ccc1-2 ZINC000000506648 187755682 /nfs/dbraw/zinc/75/56/82/187755682.db2.gz HQKCOOIUIHVBDV-UHFFFAOYSA-N 0 0 242.322 3.098 50 10 BGCARN Cc1ccc(/C=C2/C=C(CC(C)C)OC2=O)o1 ZINC000000506820 178356213 /nfs/dbraw/zinc/35/62/13/178356213.db2.gz VQQUFHNZIROQHY-XFFZJAGNSA-N 0 0 232.279 3.458 50 10 BGCARN COc1ccccc1CNc1ccc(O)cc1 ZINC000000516851 175331782 /nfs/dbraw/zinc/33/17/82/175331782.db2.gz OPCVADCYRJJTBM-UHFFFAOYSA-N 0 0 229.279 3.013 50 10 BGCARN CN(C)c1ccc(NCc2ccccc2O)cc1 ZINC000000525668 346977767 /nfs/dbraw/zinc/97/77/67/346977767.db2.gz YJBKHOLBNKGSSA-UHFFFAOYSA-N 0 0 242.322 3.070 50 10 BGCARN Cc1cc(C=O)c(C)n1-c1ccc(F)cc1 ZINC000000555305 342690138 /nfs/dbraw/zinc/69/01/38/342690138.db2.gz COLPZCHNJIVKMV-UHFFFAOYSA-N 0 0 217.243 3.046 50 10 BGCARN Nc1ccc(NC(=O)c2ccccc2Cl)cc1 ZINC000000569972 342690424 /nfs/dbraw/zinc/69/04/24/342690424.db2.gz LFTPGONCZMIVID-UHFFFAOYSA-N 0 0 246.697 3.175 50 10 BGCARN Nc1ccc(NC(=O)c2ccc(Cl)cc2)cc1 ZINC000000569994 342690379 /nfs/dbraw/zinc/69/03/79/342690379.db2.gz CYSQNIFSCOEHDN-UHFFFAOYSA-N 0 0 246.697 3.175 50 10 BGCARN CCOc1ccc(CNc2ccc(O)cc2)cc1 ZINC000000570821 170546654 /nfs/dbraw/zinc/54/66/54/170546654.db2.gz NRBTWJFYCBMZTE-UHFFFAOYSA-N 0 0 243.306 3.403 50 10 BGCARN CCOc1ccccc1-n1c(C)cc(C=O)c1C ZINC000000615722 170589402 /nfs/dbraw/zinc/58/94/02/170589402.db2.gz AWSCFJVLUPPASC-UHFFFAOYSA-N 0 0 243.306 3.305 50 10 BGCARN COc1ccc(C)cc1-n1c(C)cc(C=O)c1C ZINC000000615727 175073258 /nfs/dbraw/zinc/07/32/58/175073258.db2.gz WIRKFVCPTAFLKL-UHFFFAOYSA-N 0 0 243.306 3.224 50 10 BGCARN COc1ccccc1Oc1ccc(N)cc1 ZINC000000858603 175342837 /nfs/dbraw/zinc/34/28/37/175342837.db2.gz XFOFRBMGVDBINH-UHFFFAOYSA-N 0 0 215.252 3.070 50 10 BGCARN COc1ccccc1-n1c(C)ccc1C ZINC000000895968 175312813 /nfs/dbraw/zinc/31/28/13/175312813.db2.gz FGXZOHDTDFOJHT-UHFFFAOYSA-N 0 0 201.269 3.103 50 10 BGCARN Cc1ccc([C@H](O)CCc2ccc(N)cc2)cc1 ZINC000001393665 342699730 /nfs/dbraw/zinc/69/97/30/342699730.db2.gz LXDKDOMPCCTLOP-MRXNPFEDSA-N 0 0 241.334 3.243 50 10 BGCARN Cc1ccc([C@@H](O)CCc2ccc(N)cc2)cc1 ZINC000001393666 383895529 /nfs/dbraw/zinc/89/55/29/383895529.db2.gz LXDKDOMPCCTLOP-INIZCTEOSA-N 0 0 241.334 3.243 50 10 BGCARN CC(=O)Nc1ccccc1-n1c(C)ccc1C ZINC000001406438 388573015 /nfs/dbraw/zinc/57/30/15/388573015.db2.gz OWPHNUQVXMJLJA-UHFFFAOYSA-N 0 0 228.295 3.053 50 10 BGCARN Cc1ccc(C(=O)C(=O)c2ccc(C)cc2)cc1 ZINC000001590056 178371816 /nfs/dbraw/zinc/37/18/16/178371816.db2.gz BCWCEHMHCDCJAD-UHFFFAOYSA-N 0 0 238.286 3.369 50 10 in-vivo BGCARN O=C(C(=O)c1cccc(Cl)c1)c1ccccc1 ZINC000001599900 181853798 /nfs/dbraw/zinc/85/37/98/181853798.db2.gz QNWDCWUUOFHMHH-UHFFFAOYSA-N 0 0 244.677 3.406 50 10 BGCARN CC(=O)Nc1ccc(Oc2ccc(N)cc2)cc1 ZINC000001620679 342706110 /nfs/dbraw/zinc/70/61/10/342706110.db2.gz VOACWDOXELDOSJ-UHFFFAOYSA-N 0 0 242.278 3.020 50 10 BGCARN COc1cccc(CNc2ccccc2)c1O ZINC000001683255 175269239 /nfs/dbraw/zinc/26/92/39/175269239.db2.gz BNSNCGKEOMQYRI-UHFFFAOYSA-N 0 0 229.279 3.013 50 10 BGCARN Cc1ccccc1C(=O)C(=O)c1ccccc1C ZINC000001705669 179245875 /nfs/dbraw/zinc/24/58/75/179245875.db2.gz QGVJJXJRGYQAST-UHFFFAOYSA-N 0 0 238.286 3.369 50 10 BGCARN CCOP(=O)(Cc1ccc(N)cc1)OCC ZINC000001736671 383933932 /nfs/dbraw/zinc/93/39/32/383933932.db2.gz ZVAYUUUQOCPZCZ-UHFFFAOYSA-N 0 0 243.243 3.035 50 10 BGCARN Nc1ccc(OCCCc2ccccc2)cc1 ZINC000002002147 342714117 /nfs/dbraw/zinc/71/41/17/342714117.db2.gz TWHJRINTKADTKB-UHFFFAOYSA-N 0 0 227.307 3.280 50 10 BGCARN CC(=O)c1cccc(NCc2ccccc2O)c1 ZINC000002166030 383953687 /nfs/dbraw/zinc/95/36/87/383953687.db2.gz DDDJOGCEDFTFCN-UHFFFAOYSA-N 0 0 241.290 3.207 50 10 BGCARN O=C(C(=O)c1ccc(Cl)cc1)c1ccccc1 ZINC000002170331 181853768 /nfs/dbraw/zinc/85/37/68/181853768.db2.gz QDCKVAZDINMMHO-UHFFFAOYSA-N 0 0 244.677 3.406 50 10 in-vivo BGCARN Nc1ccc(Oc2ccc(F)cc2)cc1 ZINC000002243754 342717463 /nfs/dbraw/zinc/71/74/63/342717463.db2.gz SMWBBLSINLFYAB-UHFFFAOYSA-N 0 0 203.216 3.200 50 10 BGCARN CN1C(=O)C(=C2CCCCCC2)SC1=S ZINC000002313129 172958623 /nfs/dbraw/zinc/95/86/23/172958623.db2.gz RDGHECXJZKGVOA-UHFFFAOYSA-N 0 0 241.381 3.085 50 10 BGCARN O=C1CCCc2c3ccccc3sc21 ZINC000002385736 342719602 /nfs/dbraw/zinc/71/96/02/342719602.db2.gz DMESSBVCMGBSRF-UHFFFAOYSA-N 0 0 202.278 3.420 50 10 BGCARN CCOC(=O)C1=C(C)Nc2ccc(C)cc2S1 ZINC000002484707 170191280 /nfs/dbraw/zinc/19/12/80/170191280.db2.gz ITEKKCOPEXJMOQ-UHFFFAOYSA-N 0 0 249.335 3.307 50 10 BGCARN CC1=C(C(=O)OC(C)C)Sc2ccccc2N1 ZINC000002490684 168080284 /nfs/dbraw/zinc/08/02/84/168080284.db2.gz BUJYAVMIPYDLML-UHFFFAOYSA-N 0 0 249.335 3.387 50 10 BGCARN O=C(C(=O)c1ccc(F)cc1)c1ccc(F)cc1 ZINC000002504724 383966319 /nfs/dbraw/zinc/96/63/19/383966319.db2.gz BRKULQOUSCHDGS-UHFFFAOYSA-N 0 0 246.212 3.030 50 10 in-vivo BGCARN Nc1ccc2c(ccn2Cc2ccccc2)c1 ZINC000002505929 383967545 /nfs/dbraw/zinc/96/75/45/383967545.db2.gz UYDNPZLYDODKKA-UHFFFAOYSA-N 0 0 222.291 3.272 50 10 BGCARN Nc1ccc(Oc2ccc(F)cc2F)cc1 ZINC000002578022 342725313 /nfs/dbraw/zinc/72/53/13/342725313.db2.gz YZCHUXXYOJBSIW-UHFFFAOYSA-N 0 0 221.206 3.339 50 10 BGCARN CN1N=C(C(C)(C)C)/C(=C/c2cccs2)C1=O ZINC000002581780 173203452 /nfs/dbraw/zinc/20/34/52/173203452.db2.gz ZOICNEPCQWKRPY-NTMALXAHSA-N 0 0 248.351 3.006 50 10 BGCARN Nc1ccc(Oc2cccc(F)c2)cc1 ZINC000002582564 342725862 /nfs/dbraw/zinc/72/58/62/342725862.db2.gz OHACTALIXWVZFF-UHFFFAOYSA-N 0 0 203.216 3.200 50 10 BGCARN CC(=O)c1cccc(-n2c(C)cc(C=O)c2C)c1 ZINC000002626471 166471126 /nfs/dbraw/zinc/47/11/26/166471126.db2.gz AUVZVYVYLRKPLB-UHFFFAOYSA-N 0 0 241.290 3.109 50 10 BGCARN Cc1ccc(C)n1-c1ccc(C)cc1O ZINC000002661441 178346055 /nfs/dbraw/zinc/34/60/55/178346055.db2.gz PSDMIAMWPKMTSN-UHFFFAOYSA-N 0 0 201.269 3.108 50 10 BGCARN CCCC[C@@H](CC)C(=O)Nc1ccc(N)cc1 ZINC000002728349 342726782 /nfs/dbraw/zinc/72/67/82/342726782.db2.gz RQKWUDCZCPFPTA-LLVKDONJSA-N 0 0 234.343 3.424 50 10 BGCARN CCCC[C@H](CC)C(=O)Nc1ccc(N)cc1 ZINC000002728350 342726736 /nfs/dbraw/zinc/72/67/36/342726736.db2.gz RQKWUDCZCPFPTA-NSHDSACASA-N 0 0 234.343 3.424 50 10 BGCARN Oc1ccc(Cl)cc1CNc1nccs1 ZINC000002832652 183273452 /nfs/dbraw/zinc/27/34/52/183273452.db2.gz VRAFXDUKQJVTEL-UHFFFAOYSA-N 0 0 240.715 3.114 50 10 BGCARN Cc1ccc(C)c(C(=O)C(=O)c2ccccc2)c1 ZINC000002939197 188275523 /nfs/dbraw/zinc/27/55/23/188275523.db2.gz IXHQIHBNBVHYTI-UHFFFAOYSA-N 0 0 238.286 3.369 50 10 BGCARN CCCCCCC(C)=C1SC(=S)NC1=O ZINC000003160768 346869630 /nfs/dbraw/zinc/86/96/30/346869630.db2.gz BACSRAZDDCGUQS-CMDGGOBGSA-N 0 0 243.397 3.379 50 10 BGCARN Nc1ccc(CSCc2ccc(N)cc2)cc1 ZINC000003200302 342731610 /nfs/dbraw/zinc/73/16/10/342731610.db2.gz AMZHYMYRVMTQDU-UHFFFAOYSA-N 0 0 244.363 3.284 50 10 BGCARN COc1ccccc1Nc1ccc(N)cc1 ZINC000003252157 175339533 /nfs/dbraw/zinc/33/95/33/175339533.db2.gz COFNCRYAMLLPRB-UHFFFAOYSA-N 0 0 214.268 3.021 50 10 BGCARN Cc1cc(-c2nnco2)c(C)n1-c1ccccc1 ZINC000003256258 177695815 /nfs/dbraw/zinc/69/58/15/177695815.db2.gz BBHQIDKHQRYTRC-UHFFFAOYSA-N 0 0 239.278 3.144 50 10 BGCARN COc1ccccc1NCc1ccccc1O ZINC000003278073 175338218 /nfs/dbraw/zinc/33/82/18/175338218.db2.gz HRWOADPHRVVBEZ-UHFFFAOYSA-N 0 0 229.279 3.013 50 10 BGCARN Cc1ccc(C)n1-c1ccc(-c2nnco2)cc1 ZINC000003293171 178509754 /nfs/dbraw/zinc/50/97/54/178509754.db2.gz FCBHZMILZLUAHR-UHFFFAOYSA-N 0 0 239.278 3.144 50 10 BGCARN Cc1ccc(C(=O)C(=O)c2ccccc2)cc1C ZINC000003311689 178371890 /nfs/dbraw/zinc/37/18/90/178371890.db2.gz UJARQLWFLLIFBN-UHFFFAOYSA-N 0 0 238.286 3.369 50 10 in-vivo BGCARN CCOc1ccc(Oc2ccc(N)cc2)cc1 ZINC000003317403 342732434 /nfs/dbraw/zinc/73/24/34/342732434.db2.gz CDPWNMXJIYCVIK-UHFFFAOYSA-N 0 0 229.279 3.460 50 10 BGCARN C[C@@H](c1ccccc1)c1ccc(O)c(O)c1 ZINC000003357965 176023729 /nfs/dbraw/zinc/02/37/29/176023729.db2.gz CHNLLBGJIBFQKK-JTQLQIEISA-N 0 0 214.264 3.250 50 10 BGCARN C[C@H](c1ccccc1)c1ccc(O)c(O)c1 ZINC000003357967 188514817 /nfs/dbraw/zinc/51/48/17/188514817.db2.gz CHNLLBGJIBFQKK-SNVBAGLBSA-N 0 0 214.264 3.250 50 10 BGCARN Cc1ccccc1NCc1ccccc1O ZINC000003643120 179305782 /nfs/dbraw/zinc/30/57/82/179305782.db2.gz AUQKRVLSLWIOKW-UHFFFAOYSA-N 0 0 213.280 3.313 50 10 BGCARN Cc1ccc2c(c1)C(=O)c1ccc(C)cc1C2=O ZINC000003844116 342737817 /nfs/dbraw/zinc/73/78/17/342737817.db2.gz JQQLIJAFGKWFOY-UHFFFAOYSA-N 0 0 236.270 3.079 50 10 BGCARN Cc1ccc2c(c1)C(=O)c1cc(C)ccc1C2=O ZINC000003844118 178944173 /nfs/dbraw/zinc/94/41/73/178944173.db2.gz RATJDSXPVPAWJJ-UHFFFAOYSA-N 0 0 236.270 3.079 50 10 BGCARN Nc1ccc(Nc2nc3ccccc3o2)cc1 ZINC000003850809 181720302 /nfs/dbraw/zinc/72/03/02/181720302.db2.gz DKVOCGXYEMINRH-UHFFFAOYSA-N 0 0 225.251 3.154 50 10 BGCARN O=C1c2cc(Cl)ccc2C(=O)[C@@H]2C=CCC=C12 ZINC000003851047 386691435 /nfs/dbraw/zinc/69/14/35/386691435.db2.gz MPEVIGLDALDDOV-NXEZZACHSA-N 0 0 244.677 3.077 50 10 BGCARN Cc1ccc(C)n1-c1ccnn1-c1ccccc1 ZINC000003852549 342738432 /nfs/dbraw/zinc/73/84/32/342738432.db2.gz RCOKNVCYAIHOPO-UHFFFAOYSA-N 0 0 237.306 3.280 50 10 BGCARN O=C1c2ccccc2C(=O)c2c(Cl)cccc21 ZINC000003860257 182844845 /nfs/dbraw/zinc/84/48/45/182844845.db2.gz BOCJQSFSGAZAPQ-UHFFFAOYSA-N 0 0 242.661 3.115 50 10 BGCARN CCc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000003860444 384032188 /nfs/dbraw/zinc/03/21/88/384032188.db2.gz SJEBAWHUJDUKQK-UHFFFAOYSA-N 0 0 236.270 3.024 50 10 BGCARN O=C1c2ccccc2C(=O)c2cc(Cl)ccc21 ZINC000003861197 182845634 /nfs/dbraw/zinc/84/56/34/182845634.db2.gz FPKCTSIVDAWGFA-UHFFFAOYSA-N 0 0 242.661 3.115 50 10 BGCARN Nc1ccc(Cc2nc3ccccc3s2)cc1 ZINC000003887867 342739205 /nfs/dbraw/zinc/73/92/05/342739205.db2.gz GUUPKXREMJGASF-UHFFFAOYSA-N 0 0 240.331 3.469 50 10 BGCARN Cc1cc(C=O)c(C)n1-c1ccc2c(c1)CCC2 ZINC000003888789 342739180 /nfs/dbraw/zinc/73/91/80/342739180.db2.gz OMLYKAWORXAFAT-UHFFFAOYSA-N 0 0 239.318 3.395 50 10 BGCARN COc1ccc(Nc2ccc(N)cc2)cc1 ZINC000003953780 175155919 /nfs/dbraw/zinc/15/59/19/175155919.db2.gz RBLUJIWKMSZIMK-UHFFFAOYSA-N 0 0 214.268 3.021 50 10 BGCARN Cc1ccc(C(=O)CCc2ccc(N)cc2)cc1 ZINC000004049834 342741461 /nfs/dbraw/zinc/74/14/61/342741461.db2.gz MXTQUEFGSCNWIM-UHFFFAOYSA-N 0 0 239.318 3.393 50 10 BGCARN Cc1ccc(C)n1-c1ccc2snnc2c1 ZINC000004054623 178509837 /nfs/dbraw/zinc/50/98/37/178509837.db2.gz XWFICSDAOOIJRO-UHFFFAOYSA-N 0 0 229.308 3.099 50 10 BGCARN CSC(=S)NCc1ccc(Cl)cc1 ZINC000004105397 175441742 /nfs/dbraw/zinc/44/17/42/175441742.db2.gz LIMPKEZVOAQSOD-UHFFFAOYSA-N 0 0 231.773 3.078 50 10 BGCARN Cc1cccc(NCc2ccc(N(C)C)cc2)n1 ZINC000004168098 179149862 /nfs/dbraw/zinc/14/98/62/179149862.db2.gz RULLLABMTMSBGQ-UHFFFAOYSA-N 0 0 241.338 3.068 50 10 BGCARN CCOc1ccccc1Oc1ccc(N)cc1 ZINC000004227363 342744945 /nfs/dbraw/zinc/74/49/45/342744945.db2.gz KFQSFBNEKJCKPM-UHFFFAOYSA-N 0 0 229.279 3.460 50 10 BGCARN CCN(Cc1ccccc1)c1ccc(N)cc1 ZINC000004244094 342745376 /nfs/dbraw/zinc/74/53/76/342745376.db2.gz NDFBOKSIVYNZSI-UHFFFAOYSA-N 0 0 226.323 3.295 50 10 BGCARN Cc1ccc(C)c2c1C(=O)c1ccccc1C2=O ZINC000004284416 342745842 /nfs/dbraw/zinc/74/58/42/342745842.db2.gz DVFAVJDEPNXAME-UHFFFAOYSA-N 0 0 236.270 3.079 50 10 BGCARN Nc1ccc(Oc2ccccc2F)cc1 ZINC000004343578 342746870 /nfs/dbraw/zinc/74/68/70/342746870.db2.gz XOTBQGILYQQOKD-UHFFFAOYSA-N 0 0 203.216 3.200 50 10 BGCARN Nc1n[nH]c(C2CC2)c1N=Nc1ccc(F)cc1 ZINC000004344602 342746849 /nfs/dbraw/zinc/74/68/49/342746849.db2.gz JVUCDMNKYWZUKW-BMRADRMJSA-N 0 0 245.261 3.424 50 10 BGCARN COc1ccccc1/N=N/c1c(C)nn(C)c1C ZINC000004478144 175315873 /nfs/dbraw/zinc/31/58/73/175315873.db2.gz UFQBFNGXGJODFI-CCEZHUSRSA-N 0 0 244.298 3.461 50 10 BGCARN Cc1cc2c(cc1C)C(=O)c1ccccc1C2=O ZINC000004538454 178285026 /nfs/dbraw/zinc/28/50/26/178285026.db2.gz KIJPZYXCIHZVGP-UHFFFAOYSA-N 0 0 236.270 3.079 50 10 BGCARN Oc1ccc(Cl)cc1CNc1ccccn1 ZINC000004559201 183273367 /nfs/dbraw/zinc/27/33/67/183273367.db2.gz NAKIPYFXJZUDBK-UHFFFAOYSA-N 0 0 234.686 3.053 50 10 BGCARN Cc1ccc(O)c(CNc2cccc(C)n2)c1 ZINC000004559209 342893161 /nfs/dbraw/zinc/89/31/61/342893161.db2.gz VHEPGFWKHMMKSN-UHFFFAOYSA-N 0 0 228.295 3.016 50 10 BGCARN Nc1c2nonc2ccc1/N=N/c1ccccc1 ZINC000004595806 343469564 /nfs/dbraw/zinc/46/95/64/343469564.db2.gz ZUKVGNCKGQXBGE-CCEZHUSRSA-N 0 0 239.238 3.220 50 10 BGCARN CC(=O)Nc1c2ccccc2nc2ccccc21 ZINC000004707536 342751053 /nfs/dbraw/zinc/75/10/53/342751053.db2.gz QBRHXTCIXTXYEV-UHFFFAOYSA-N 0 0 236.274 3.346 50 10 BGCARN O=C1C=CC(=NNc2ccc([N+](=O)[O-])cc2)N=C1 ZINC000004772967 182928877 /nfs/dbraw/zinc/92/88/77/182928877.db2.gz VLUHLNQGNNDTNN-BUHFOSPRSA-N 0 0 244.210 3.111 50 10 BGCARN Cc1cc(N=Nc2nccs2)c(O)cc1O ZINC000004786551 342752132 /nfs/dbraw/zinc/75/21/32/342752132.db2.gz WYTAVGNTSZKJHY-OUKQBFOZSA-N 0 0 235.268 3.278 50 10 BGCARN CCN(CC)c1ccc(/C=C\[N+](=O)[O-])c(C)c1 ZINC000004840446 169803426 /nfs/dbraw/zinc/80/34/26/169803426.db2.gz RATYQVVHOHJXHW-HJWRWDBZSA-N 0 0 234.299 3.089 50 10 BGCARN C[C@@H](Cc1ccccc1)[NH2+]Cc1ccccc1O ZINC000004962243 344867560 /nfs/dbraw/zinc/86/75/60/344867560.db2.gz PDTBVIHJAGCJPH-ZDUSSCGKSA-N 0 0 241.334 3.113 50 10 BGCARN c1nc(C2Nc3cccc4cccc(c43)N2)c[nH]1 ZINC000005037852 183374925 /nfs/dbraw/zinc/37/49/25/183374925.db2.gz IMRAEKLXHIJGIP-UHFFFAOYSA-N 0 0 236.278 3.099 50 10 BGCARN Cc1cc(N2CCCC2)c(C)cc1/C=C\[N+](=O)[O-] ZINC000005064571 178112983 /nfs/dbraw/zinc/11/29/83/178112983.db2.gz BTNUSTZJNGAAJL-YVMONPNESA-N 0 0 246.310 3.151 50 10 BGCARN CN(C)c1ccc(/C=C\c2ccncc2)cc1 ZINC000005103500 346257999 /nfs/dbraw/zinc/25/79/99/346257999.db2.gz LIXUVTQYCRSIET-ARJAWSKDSA-N 0 0 224.307 3.318 50 10 BGCARN CC(=O)Oc1ccc(-n2c(C)ccc2C)cc1 ZINC000005337686 191121750 /nfs/dbraw/zinc/12/17/50/191121750.db2.gz NEUYMNBPJMMLPL-UHFFFAOYSA-N 0 0 229.279 3.019 50 10 BGCARN Cc1ccc2c(c1C)C(=O)c1ccccc1C2=O ZINC000005343162 178960823 /nfs/dbraw/zinc/96/08/23/178960823.db2.gz GNRPVZNNVOGXHD-UHFFFAOYSA-N 0 0 236.270 3.079 50 10 BGCARN Oc1ccc2ccccc2c1N=Nc1nc[nH]n1 ZINC000005379737 183284426 /nfs/dbraw/zinc/28/44/26/183284426.db2.gz MYQNILGKPBBZFQ-BMRADRMJSA-N 0 0 239.238 3.079 50 10 BGCARN Cc1ccc(C)n1-c1cccc([N+](=O)[O-])c1C ZINC000005394442 177552882 /nfs/dbraw/zinc/55/28/82/177552882.db2.gz IENZOMIKCANLBL-UHFFFAOYSA-N 0 0 230.267 3.311 50 10 BGCARN CCCCOC(=O)/N=N/C(=O)OCCCC ZINC000005590938 384120343 /nfs/dbraw/zinc/12/03/43/384120343.db2.gz PAYXZLUSJAPVRT-VAWYXSNFSA-N 0 0 230.264 3.312 50 10 BGCARN CC(C)CC1=C/C(=C\c2ccco2)C(=O)O1 ZINC000005632805 166784558 /nfs/dbraw/zinc/78/45/58/166784558.db2.gz GQAQMODYIXRCPZ-JXMROGBWSA-N 0 0 218.252 3.150 50 10 BGCARN Cc1ccc(/N=N/c2ccccc2)c(N)n1 ZINC000005927969 178360842 /nfs/dbraw/zinc/36/08/42/178360842.db2.gz JLEGLGSBZSGBNJ-FOCLMDBBSA-N 0 0 212.256 3.388 50 10 BGCARN [O-][n+]1c2ccccc2nc2ccc3ccccc3c21 ZINC000006118304 355882079 /nfs/dbraw/zinc/88/20/79/355882079.db2.gz QOEUHFSHKLIUGS-UHFFFAOYSA-N 0 0 246.269 3.175 50 10 BGCARN Cc1cc(C)c(N=Nc2nc[nH]n2)c(C)c1 ZINC000006500562 398174708 /nfs/dbraw/zinc/17/47/08/398174708.db2.gz AFXOISKNTJCVEF-JQIJEIRASA-N 0 0 215.260 3.145 50 10 BGCARN COc1ccc2c(c1)C(C)=CC(C)(C)N2C ZINC000006659386 132318260 /nfs/dbraw/zinc/31/82/60/132318260.db2.gz SUBDNRDGTKUAOC-UHFFFAOYSA-N 0 0 217.312 3.327 50 10 BGCARN COc1ccc(-n2c(C)ccc2C)c(C)c1 ZINC000006966973 175043768 /nfs/dbraw/zinc/04/37/68/175043768.db2.gz CAFMRJDLPNJXQG-UHFFFAOYSA-N 0 0 215.296 3.411 50 10 BGCARN Cc1sc(N)nc1-c1ccc2c(c1)CCC2 ZINC000008429446 342799089 /nfs/dbraw/zinc/79/90/89/342799089.db2.gz PIHSKMPOPWHJCA-UHFFFAOYSA-N 0 0 230.336 3.189 50 10 BGCARN CC[C@@H]1CCCCN1c1ccc(N)cc1 ZINC000008701172 132319027 /nfs/dbraw/zinc/31/90/27/132319027.db2.gz XGWIXRNBRRJERQ-GFCCVEGCSA-N 0 0 204.317 3.038 50 10 BGCARN CC[C@H]1CCCCN1c1ccc(N)cc1 ZINC000008701173 132318815 /nfs/dbraw/zinc/31/88/15/132318815.db2.gz XGWIXRNBRRJERQ-LBPRGKRZSA-N 0 0 204.317 3.038 50 10 BGCARN CCCCCCC(=O)Nc1ccc(N)cc1 ZINC000008703426 372859311 /nfs/dbraw/zinc/85/93/11/372859311.db2.gz JZVPWSAMABVYSN-UHFFFAOYSA-N 0 0 220.316 3.178 50 10 BGCARN Cc1ccc(COc2ccc(N)cc2)cc1 ZINC000008703688 384209509 /nfs/dbraw/zinc/20/95/09/384209509.db2.gz DORZLRPJJUIPGY-UHFFFAOYSA-N 0 0 213.280 3.156 50 10 BGCARN Cc1ccc(C)n1Cc1ccc(F)cc1 ZINC000008729262 342803716 /nfs/dbraw/zinc/80/37/16/342803716.db2.gz ZHFXCBPDVPDYRF-UHFFFAOYSA-N 0 0 203.260 3.292 50 10 BGCARN COc1ccc(C(C)=O)cc1-n1c(C)ccc1C ZINC000008733453 175068290 /nfs/dbraw/zinc/06/82/90/175068290.db2.gz LNMFGQSKWMTTJS-UHFFFAOYSA-N 0 0 243.306 3.305 50 10 BGCARN Cc1ccccc1COc1ccc(N)cc1 ZINC000009239361 179285955 /nfs/dbraw/zinc/28/59/55/179285955.db2.gz FZOBQVOQXZSVBX-UHFFFAOYSA-N 0 0 213.280 3.156 50 10 BGCARN Cc1cc(C=O)c(C)n1-c1ccc(F)cc1F ZINC000009239670 177950143 /nfs/dbraw/zinc/95/01/43/177950143.db2.gz MVDLNJHLFFSBDE-UHFFFAOYSA-N 0 0 235.233 3.185 50 10 BGCARN Cc1cc(C=O)c(C)n1-c1cc(Cl)ccc1O ZINC000009264023 342811567 /nfs/dbraw/zinc/81/15/67/342811567.db2.gz HOKPIFYLZREXEQ-UHFFFAOYSA-N 0 0 249.697 3.266 50 10 BGCARN CCN(CC)c1ccc(/C=C/[N+](=O)[O-])c(C)c1 ZINC000009265628 384240628 /nfs/dbraw/zinc/24/06/28/384240628.db2.gz RATYQVVHOHJXHW-CMDGGOBGSA-N 0 0 234.299 3.089 50 10 BGCARN CCCC[C@@H](CC)CN1C(=O)CSC1=S ZINC000011692211 342842497 /nfs/dbraw/zinc/84/24/97/342842497.db2.gz OZBSCMAKAAMRRB-SECBINFHSA-N 0 0 245.413 3.063 50 10 BGCARN CCCC[C@H](CC)CN1C(=O)CSC1=S ZINC000011692212 521170050 /nfs/dbraw/zinc/17/00/50/521170050.db2.gz OZBSCMAKAAMRRB-VIFPVBQESA-N 0 0 245.413 3.063 50 10 BGCARN CN(C)c1cccc(Oc2ccc(N)cc2)c1 ZINC000011804888 172568490 /nfs/dbraw/zinc/56/84/90/172568490.db2.gz CIKCSTNDCHSSHE-UHFFFAOYSA-N 0 0 228.295 3.127 50 10 BGCARN CCOC(=O)c1ccc(/N=N/c2ncc[nH]2)cc1 ZINC000012346296 170294303 /nfs/dbraw/zinc/29/43/03/170294303.db2.gz QVTWOUSPRQFLHE-FOCLMDBBSA-N 0 0 244.254 3.002 50 10 BGCARN c1ccc([C@@H]2CNc3ccccc3N2)cc1 ZINC000012357120 384313271 /nfs/dbraw/zinc/31/32/71/384313271.db2.gz GMCNTPSVIZBYSH-AWEZNQCLSA-N 0 0 210.280 3.265 50 10 BGCARN c1ccc([C@H]2CNc3ccccc3N2)cc1 ZINC000012357121 183433558 /nfs/dbraw/zinc/43/35/58/183433558.db2.gz GMCNTPSVIZBYSH-CQSZACIVSA-N 0 0 210.280 3.265 50 10 BGCARN Nc1ccc(/N=N/c2ccc(N)cc2)cc1 ZINC000012359935 181698932 /nfs/dbraw/zinc/69/89/32/181698932.db2.gz KQIKKETXZQDHGE-FOCLMDBBSA-N 0 0 212.256 3.266 50 10 in-vitro BGCARN Nc1ccc(-n2ccc3ccccc32)cc1 ZINC000012394346 342851102 /nfs/dbraw/zinc/85/11/02/342851102.db2.gz NZQHJRPNILETRB-UHFFFAOYSA-N 0 0 208.264 3.213 50 10 BGCARN CC(C)(C)OC(=O)/N=N/C(=O)OC(C)(C)C ZINC000012405239 518775847 /nfs/dbraw/zinc/77/58/47/518775847.db2.gz QKSQWQOAUQFORH-VAWYXSNFSA-N 0 0 230.264 3.309 50 10 BGCARN Nc1n[nH]cc1N=Nc1ccc(Cl)cc1 ZINC000013468878 343014615 /nfs/dbraw/zinc/01/46/15/343014615.db2.gz ONWPQQGRHOJOSP-BUHFOSPRSA-N 0 0 221.651 3.061 50 10 BGCARN O=C1c2cccnc2SC1c1ccncc1 ZINC000014077849 323235615 /nfs/dbraw/zinc/23/56/15/323235615.db2.gz GXRDIHIDSIGEDQ-UHFFFAOYSA-N 0 0 228.276 3.064 50 10 BGCARN Nc1ccc(OCC2CCCCC2)cc1 ZINC000014630109 181721105 /nfs/dbraw/zinc/72/11/05/181721105.db2.gz DRHKVTPDSILGSR-UHFFFAOYSA-N 0 0 205.301 3.228 50 10 BGCARN CC(=O)Nc1cccc(Oc2ccc(N)cc2)c1 ZINC000014630135 384399447 /nfs/dbraw/zinc/39/94/47/384399447.db2.gz OLXMEIJWSTVOJG-UHFFFAOYSA-N 0 0 242.278 3.020 50 10 BGCARN COc1cc(C)ccc1Oc1ccc(N)cc1 ZINC000014630144 342883014 /nfs/dbraw/zinc/88/30/14/342883014.db2.gz KWNIKBUEESOKOX-UHFFFAOYSA-N 0 0 229.279 3.378 50 10 BGCARN Nc1ccc(Oc2ccc(F)c(F)c2)cc1 ZINC000014630152 342882976 /nfs/dbraw/zinc/88/29/76/342882976.db2.gz IUXWEGLCUFEKGP-UHFFFAOYSA-N 0 0 221.206 3.339 50 10 BGCARN CCOc1cccc(Oc2ccc(N)cc2)c1 ZINC000014630154 342883070 /nfs/dbraw/zinc/88/30/70/342883070.db2.gz BBAMFGKQKILOIP-UHFFFAOYSA-N 0 0 229.279 3.460 50 10 BGCARN Cc1ccc2[nH]c(Cc3ccc(N)cc3)nc2c1 ZINC000015974458 342903983 /nfs/dbraw/zinc/90/39/83/342903983.db2.gz OPLXYWVBFUSFRS-UHFFFAOYSA-N 0 0 237.306 3.044 50 10 BGCARN Cc1ccc(C)n1-c1ccc(-c2cc[nH]n2)cc1 ZINC000015987519 356664678 /nfs/dbraw/zinc/66/46/78/356664678.db2.gz HIZICVBMBKOZOF-UHFFFAOYSA-N 0 0 237.306 3.484 50 10 BGCARN Oc1ccccc1CNc1cccc(F)c1 ZINC000016663208 183304118 /nfs/dbraw/zinc/30/41/18/183304118.db2.gz TXZZVHZLMUTULX-UHFFFAOYSA-N 0 0 217.243 3.143 50 10 BGCARN COc1ccc(N=Nc2nccs2)c(O)c1 ZINC000017047362 175050246 /nfs/dbraw/zinc/05/02/46/175050246.db2.gz GPYNQMCWWYNDBW-OUKQBFOZSA-N 0 0 235.268 3.273 50 10 BGCARN COc1ccc(O)c(N=Nc2nccs2)c1 ZINC000017047363 342919897 /nfs/dbraw/zinc/91/98/97/342919897.db2.gz FQQNRFLPBZDYKQ-OUKQBFOZSA-N 0 0 235.268 3.273 50 10 BGCARN COc1ccc(CNc2ccc(O)cc2)cc1 ZINC000017083846 342920200 /nfs/dbraw/zinc/92/02/00/342920200.db2.gz MIZVFVARBVQZAV-UHFFFAOYSA-N 0 0 229.279 3.013 50 10 BGCARN Nc1ccc(/N=N/c2ccccc2)c(N)c1 ZINC000017778475 181699251 /nfs/dbraw/zinc/69/92/51/181699251.db2.gz IWRVPXDHSLTIOC-FOCLMDBBSA-N 0 0 212.256 3.266 50 10 in-vitro BGCARN CC(=O)Nc1cccc(/N=N/N2CCCCC2)c1 ZINC000018116129 187417533 /nfs/dbraw/zinc/41/75/33/187417533.db2.gz DBDQMYOTAIAXQX-FOCLMDBBSA-N 0 0 246.314 3.130 50 10 BGCARN CN(C)/N=N/c1ccc(Br)cc1 ZINC000018176343 172353132 /nfs/dbraw/zinc/35/31/32/172353132.db2.gz LFGYQNAHFGPILM-ZHACJKMWSA-N 0 0 228.093 3.009 50 10 BGCARN c1c[nH]c(/N=N/c2ccc3ncccc3c2)n1 ZINC000018192353 183486752 /nfs/dbraw/zinc/48/67/52/183486752.db2.gz VGXLLGCAWFYDQZ-WUKNDPDISA-N 0 0 223.239 3.373 50 10 BGCARN COc1ccccc1N=Nc1nc(C)c[nH]1 ZINC000018194697 175315621 /nfs/dbraw/zinc/31/56/21/175315621.db2.gz CALALVDNYJFQTO-CCEZHUSRSA-N 0 0 216.244 3.142 50 10 BGCARN COc1ccc(OC)c(N=Nc2nc(C)c[nH]2)c1 ZINC000018194698 175164863 /nfs/dbraw/zinc/16/48/63/175164863.db2.gz ZXAJNMNHAKGEPY-FOCLMDBBSA-N 0 0 246.270 3.151 50 10 BGCARN COc1ccccc1/N=N/c1c(C)n[nH]c1C ZINC000018275850 175315333 /nfs/dbraw/zinc/31/53/33/175315333.db2.gz QCGISKLKAPGJMY-FOCLMDBBSA-N 0 0 230.271 3.451 50 10 BGCARN Cc1cccc(NCc2cc(Cl)ccc2O)n1 ZINC000018322411 179148015 /nfs/dbraw/zinc/14/80/15/179148015.db2.gz IPDWHVNMRYFCAU-UHFFFAOYSA-N 0 0 248.713 3.361 50 10 BGCARN Cc1ccnc(NCc2cc(C)ccc2O)c1 ZINC000019015684 384510830 /nfs/dbraw/zinc/51/08/30/384510830.db2.gz NTEXIBSAXOYORQ-UHFFFAOYSA-N 0 0 228.295 3.016 50 10 BGCARN CN(c1ccc(N)cc1)C1CCCCC1 ZINC000019257457 342944483 /nfs/dbraw/zinc/94/44/83/342944483.db2.gz HRWISXKIRICFAN-UHFFFAOYSA-N 0 0 204.317 3.038 50 10 BGCARN CCc1cccc(Oc2ccc(N)cn2)c1 ZINC000019440660 384522479 /nfs/dbraw/zinc/52/24/79/384522479.db2.gz DSOIIYHXKSQABH-UHFFFAOYSA-N 0 0 214.268 3.019 50 10 BGCARN COc1cccc(CCc2ccc(N)cc2)c1 ZINC000019735535 175253487 /nfs/dbraw/zinc/25/34/87/175253487.db2.gz KVOIZIWCFFTRTE-UHFFFAOYSA-N 0 0 227.307 3.063 50 10 BGCARN COc1ccccc1CCc1ccc(N)cc1 ZINC000019735537 175324891 /nfs/dbraw/zinc/32/48/91/175324891.db2.gz HTNHNAJPVGURMA-UHFFFAOYSA-N 0 0 227.307 3.063 50 10 BGCARN COc1ccc(CCc2ccc(N)cc2)cc1 ZINC000019735539 175093779 /nfs/dbraw/zinc/09/37/79/175093779.db2.gz VDAMOOIQBFTFRL-UHFFFAOYSA-N 0 0 227.307 3.063 50 10 BGCARN Cc1ccc(CCc2ccc(N)cc2)cc1 ZINC000019735543 342955278 /nfs/dbraw/zinc/95/52/78/342955278.db2.gz CVGYKWKZQVBFKC-UHFFFAOYSA-N 0 0 211.308 3.362 50 10 BGCARN Nc1ccc(Cc2nc3c(s2)CCCC3)cc1 ZINC000019779321 342957058 /nfs/dbraw/zinc/95/70/58/342957058.db2.gz ALHYPVWPPRSFKM-UHFFFAOYSA-N 0 0 244.363 3.195 50 10 BGCARN Oc1ccccc1CNc1ccc(Cl)cn1 ZINC000019799778 183303518 /nfs/dbraw/zinc/30/35/18/183303518.db2.gz HARTYHAQHYUUPE-UHFFFAOYSA-N 0 0 234.686 3.053 50 10 BGCARN Cc1cc(C=O)c(C)n1-c1cc(F)cc(F)c1 ZINC000019806635 342958648 /nfs/dbraw/zinc/95/86/48/342958648.db2.gz CDRDRAQTTAOYDX-UHFFFAOYSA-N 0 0 235.233 3.185 50 10 BGCARN COc1cccc(CNc2cccc(C)c2)c1O ZINC000019877141 175269277 /nfs/dbraw/zinc/26/92/77/175269277.db2.gz BCNOKPZWMCJVKJ-UHFFFAOYSA-N 0 0 243.306 3.321 50 10 BGCARN Oc1ccccc1CNc1ccc2c(c1)CCC2 ZINC000019913774 183303940 /nfs/dbraw/zinc/30/39/40/183303940.db2.gz OVJZDJSILAOXDL-UHFFFAOYSA-N 0 0 239.318 3.493 50 10 BGCARN COc1cccc(CNc2cccc(F)c2)c1O ZINC000019920728 175269139 /nfs/dbraw/zinc/26/91/39/175269139.db2.gz KMIYAWLWRHAWTI-UHFFFAOYSA-N 0 0 247.269 3.152 50 10 BGCARN COc1cccc(CNc2ccccc2F)c1O ZINC000019944408 175268670 /nfs/dbraw/zinc/26/86/70/175268670.db2.gz XLBLNYHJGIYRIH-UHFFFAOYSA-N 0 0 247.269 3.152 50 10 BGCARN Oc1ccccc1CNc1cc(F)cc(F)c1 ZINC000019961765 183303465 /nfs/dbraw/zinc/30/34/65/183303465.db2.gz CPKVGPFKQFKCOU-UHFFFAOYSA-N 0 0 235.233 3.283 50 10 BGCARN COc1cccc(CNc2ccccc2C)c1O ZINC000019964997 175268856 /nfs/dbraw/zinc/26/88/56/175268856.db2.gz RAHIJSDGESRWDG-UHFFFAOYSA-N 0 0 243.306 3.321 50 10 BGCARN Cc1ccc(Oc2ccc(N)cn2)cc1C ZINC000020278482 384609998 /nfs/dbraw/zinc/60/99/98/384609998.db2.gz UTMLYKHXAYVJFU-UHFFFAOYSA-N 0 0 214.268 3.073 50 10 BGCARN CCc1cccc(-n2c(C)cc(C=O)c2C)c1 ZINC000020285317 384610935 /nfs/dbraw/zinc/61/09/35/384610935.db2.gz KZRQYZRFTFUNFT-UHFFFAOYSA-N 0 0 227.307 3.469 50 10 BGCARN Nc1ccc(N2CCCc3ccccc32)cc1 ZINC000020351828 132331252 /nfs/dbraw/zinc/33/12/52/132331252.db2.gz IMYBMPFGRJVRBT-UHFFFAOYSA-N 0 0 224.307 3.353 50 10 BGCARN Cc1cccc(COc2ccc(N)cc2)c1 ZINC000020351842 342982837 /nfs/dbraw/zinc/98/28/37/342982837.db2.gz VHNPDUZJBYRIDB-UHFFFAOYSA-N 0 0 213.280 3.156 50 10 BGCARN Nc1ccc(O[C@@H]2CCc3ccccc32)cc1 ZINC000020351853 342982798 /nfs/dbraw/zinc/98/27/98/342982798.db2.gz DHTGXJKWLSLHSA-OAHLLOKOSA-N 0 0 225.291 3.335 50 10 BGCARN Nc1ccc(O[C@H]2CCc3ccccc32)cc1 ZINC000020351855 342982765 /nfs/dbraw/zinc/98/27/65/342982765.db2.gz DHTGXJKWLSLHSA-HNNXBMFYSA-N 0 0 225.291 3.335 50 10 BGCARN Cc1ccc(NCc2ccccc2O)c(F)c1 ZINC000020372108 342984065 /nfs/dbraw/zinc/98/40/65/342984065.db2.gz BGIKAFWFTWOEEC-UHFFFAOYSA-N 0 0 231.270 3.452 50 10 BGCARN C[C@@H](Nc1ccc(N)cc1)c1ccccc1 ZINC000020381935 537833953 /nfs/dbraw/zinc/83/39/53/537833953.db2.gz HHXZEBYICWXELG-LLVKDONJSA-N 0 0 212.296 3.442 50 10 BGCARN C[C@H](Nc1ccc(N)cc1)c1ccccc1 ZINC000020381939 537834040 /nfs/dbraw/zinc/83/40/40/537834040.db2.gz HHXZEBYICWXELG-NSHDSACASA-N 0 0 212.296 3.442 50 10 BGCARN Cc1ccc(F)c(NCc2ccccc2O)c1 ZINC000020471793 342986265 /nfs/dbraw/zinc/98/62/65/342986265.db2.gz JDHLPFCAJBKWHF-UHFFFAOYSA-N 0 0 231.270 3.452 50 10 BGCARN C[C@@H]1CNc2c(C=S)c3ccccc3n2C1 ZINC000022014128 229557269 /nfs/dbraw/zinc/55/72/69/229557269.db2.gz MYEZPDMZNFKFMG-SECBINFHSA-N 0 0 230.336 3.051 50 10 BGCARN C[C@H]1CNc2c(C=S)c3ccccc3n2C1 ZINC000022014133 187419380 /nfs/dbraw/zinc/41/93/80/187419380.db2.gz MYEZPDMZNFKFMG-VIFPVBQESA-N 0 0 230.336 3.051 50 10 BGCARN COc1ccc(-n2c(C)ccc2C)cc1OC ZINC000032016081 175043726 /nfs/dbraw/zinc/04/37/26/175043726.db2.gz BJYCFPNFKPOLJK-UHFFFAOYSA-N 0 0 231.295 3.111 50 10 BGCARN O=C(C=C(S)c1ccccc1)c1cccnc1 ZINC000032106042 368405209 /nfs/dbraw/zinc/40/52/09/368405209.db2.gz KRXGQJVLWXWHKA-UHFFFAOYSA-N 0 0 241.315 3.073 50 10 BGCARN c1ccc(NN=NNc2ccccc2)cc1 ZINC000032151005 183387345 /nfs/dbraw/zinc/38/73/45/183387345.db2.gz IDWXQRMUCRXFAK-UHFFFAOYSA-N 0 0 212.256 3.302 50 10 BGCARN O=C([O-])/C=C\c1ccc(N2CCCCCC2)cc1 ZINC000033573539 384276363 /nfs/dbraw/zinc/27/63/63/384276363.db2.gz WTNCAFCPWANAPH-YFHOEESVSA-N 0 0 245.322 3.165 50 10 BGCARN O=S(=O)(/N=N/c1ccccc1)c1ccccc1 ZINC000034133204 491097249 /nfs/dbraw/zinc/09/72/49/491097249.db2.gz UXJZPCIHOLWTQX-BUHFOSPRSA-N 0 0 246.291 3.159 50 10 BGCARN Cc1ccc(C)n1-c1ccc(Cl)cn1 ZINC000034538418 343274283 /nfs/dbraw/zinc/27/42/83/343274283.db2.gz YJEOQBDZZJWRJF-UHFFFAOYSA-N 0 0 206.676 3.143 50 10 BGCARN CC1=CC[C@H]2C(=O)c3ccccc3C(=O)[C@H]2C1 ZINC000034597822 323235701 /nfs/dbraw/zinc/23/57/01/323235701.db2.gz HMPTXYUENQEIPC-OLZOCXBDSA-N 0 0 226.275 3.038 50 10 BGCARN Nc1ccc(Oc2ccc(Cl)cn2)cc1 ZINC000036667286 343322074 /nfs/dbraw/zinc/32/20/74/343322074.db2.gz QBVYTFQMWSDIJO-UHFFFAOYSA-N 0 0 220.659 3.110 50 10 BGCARN CC(C)CCn1ccc2cc(N)ccc21 ZINC000036949947 166921800 /nfs/dbraw/zinc/92/18/00/166921800.db2.gz CWIZKTHDDBOQEU-UHFFFAOYSA-N 0 0 202.301 3.270 50 10 BGCARN COc1ccc(NCc2ccccc2O)cc1F ZINC000037290445 175152539 /nfs/dbraw/zinc/15/25/39/175152539.db2.gz QRIXFCIYCFPAPW-UHFFFAOYSA-N 0 0 247.269 3.152 50 10 BGCARN COCCc1ccc(Oc2ccc(N)cc2)cc1 ZINC000037429172 174422499 /nfs/dbraw/zinc/42/24/99/174422499.db2.gz LAMBGFNJFVIJCF-UHFFFAOYSA-N 0 0 243.306 3.250 50 10 BGCARN Nc1ccc(CCCc2ccccc2)cc1 ZINC000039290761 343388433 /nfs/dbraw/zinc/38/84/33/343388433.db2.gz DKHXRITYSLFMSU-UHFFFAOYSA-N 0 0 211.308 3.444 50 10 BGCARN Cc1cc(NCc2ccccc2O)ccc1F ZINC000040477080 178172709 /nfs/dbraw/zinc/17/27/09/178172709.db2.gz GZWAWHYPLYGBRQ-UHFFFAOYSA-N 0 0 231.270 3.452 50 10 BGCARN Oc1ccc(-c2csc(C3CC3)n2)cc1O ZINC000040501810 183264870 /nfs/dbraw/zinc/26/48/70/183264870.db2.gz PBLWGHZPCLDMCE-UHFFFAOYSA-N 0 0 233.292 3.099 50 10 BGCARN Cc1c(F)cccc1NCc1ccccc1O ZINC000043319443 343467283 /nfs/dbraw/zinc/46/72/83/343467283.db2.gz MOSTXJNCXOMXHR-UHFFFAOYSA-N 0 0 231.270 3.452 50 10 BGCARN CSc1ncc(-c2ccc(C)cc2)n1C ZINC000044085232 175590293 /nfs/dbraw/zinc/59/02/93/175590293.db2.gz NIJLIEGXAPLXNM-UHFFFAOYSA-N 0 0 218.325 3.117 50 10 BGCARN CCSc1ncc(-c2ccccc2)n1C ZINC000044322482 170657918 /nfs/dbraw/zinc/65/79/18/170657918.db2.gz KFFMYWXPNZAUTC-UHFFFAOYSA-N 0 0 218.325 3.199 50 10 BGCARN Nc1ccc(CCCc2ccc(O)cc2)cc1 ZINC000047845246 181704303 /nfs/dbraw/zinc/70/43/03/181704303.db2.gz IPCUDGMAERGVTC-UHFFFAOYSA-N 0 0 227.307 3.150 50 10 BGCARN Nc1ccc(CCCc2cccc(O)c2)cc1 ZINC000047845252 343567207 /nfs/dbraw/zinc/56/72/07/343567207.db2.gz ZTODRVFMMQGKQM-UHFFFAOYSA-N 0 0 227.307 3.150 50 10 BGCARN Cc1cc(O)c(C[NH+]2CCC(C)CC2)cc1C ZINC000057395169 178195616 /nfs/dbraw/zinc/19/56/16/178195616.db2.gz XHXUVJBEUJCFAS-UHFFFAOYSA-N 0 0 233.355 3.241 50 10 BGCARN Cc1[nH]c(=O)sc1N=Nc1ccc(C)cc1 ZINC000067351125 178360617 /nfs/dbraw/zinc/36/06/17/178360617.db2.gz FPTYOGCZNXLWLA-YPKPFQOOSA-N 0 0 233.296 3.469 50 10 BGCARN Cc1cccc(C(=O)C(=O)c2ccccc2)c1 ZINC000071773173 384177183 /nfs/dbraw/zinc/17/71/83/384177183.db2.gz DMBSLUSJCGECLS-UHFFFAOYSA-N 0 0 224.259 3.061 50 10 BGCARN NC1=CC(=O)C=CC1=[NH+][N-]c1ccccc1 ZINC000071774305 385877768 /nfs/dbraw/zinc/87/77/68/385877768.db2.gz VYQJOQMBSCWUMM-CCEZHUSRSA-N 0 0 213.240 3.390 50 10 BGCARN Cc1ccc(C)n1-c1cc(Cl)ccc1O ZINC000095470853 384378156 /nfs/dbraw/zinc/37/81/56/384378156.db2.gz HAEVGEAKPPSCOE-UHFFFAOYSA-N 0 0 221.687 3.453 50 10 BGCARN O=C1C=CC(=NNc2cc(O)cc(O)c2)C=C1 ZINC000095557904 183267294 /nfs/dbraw/zinc/26/72/94/183267294.db2.gz AVZQUPWHMPXTCT-BUHFOSPRSA-N 0 0 230.223 3.219 50 10 BGCARN Cc1ccc(C=S)c(C(F)(F)F)c1 ZINC000097758802 187289612 /nfs/dbraw/zinc/28/96/12/187289612.db2.gz FUTBITRAQSQEFP-UHFFFAOYSA-N 0 0 204.216 3.362 50 10 BGCARN Nc1ccc(/N=N/c2ccc(Cl)cn2)c(N)c1 ZINC000100028900 384611185 /nfs/dbraw/zinc/61/11/85/384611185.db2.gz WLNTVTDTBKPTCA-WUKNDPDISA-N 0 0 247.689 3.315 50 10 BGCARN CC1=C(C)C[C@H]2C(=O)c3ccccc3C(=O)[C@@H]2C1 ZINC000100039459 168086293 /nfs/dbraw/zinc/08/62/93/168086293.db2.gz YFXCHAUHDMOLPI-ZIAGYGMSSA-N 0 0 240.302 3.428 50 10 BGCARN CC1=C(C)C[C@@H]2C(=O)c3ccccc3C(=O)[C@H]2C1 ZINC000100039462 168086583 /nfs/dbraw/zinc/08/65/83/168086583.db2.gz YFXCHAUHDMOLPI-KBPBESRZSA-N 0 0 240.302 3.428 50 10 BGCARN O=[N+]([N-]c1ccc(O)cc1)c1ccc(O)cc1 ZINC000100063723 187290425 /nfs/dbraw/zinc/29/04/25/187290425.db2.gz VCVDNSCCCADAHZ-BUHFOSPRSA-N 0 0 230.223 3.024 50 10 BGCARN Oc1ccc2c(O)c3ccccc3cc2c1O ZINC000100075940 183278666 /nfs/dbraw/zinc/27/86/66/183278666.db2.gz TZIQWQARHPGHIG-UHFFFAOYSA-N 0 0 226.231 3.110 50 10 in-vitro BGCARN COc1ccc(/N=N/c2ccc(N)cc2N)cc1 ZINC000100094870 175049955 /nfs/dbraw/zinc/04/99/55/175049955.db2.gz CICOCOPSWDGVSR-WUKNDPDISA-N 0 0 242.282 3.275 50 10 BGCARN CC1(C)CC(=O)C(=NNc2ccccc2)C(=O)C1 ZINC000100098455 384616822 /nfs/dbraw/zinc/61/68/22/384616822.db2.gz DPBLLGQBAJCGJW-FOCLMDBBSA-N 0 0 244.294 3.097 50 10 BGCARN CC1=C(NNc2ccc(C)cc2)C(=O)N=N1 ZINC000100238957 178360382 /nfs/dbraw/zinc/36/03/82/178360382.db2.gz JTUGZYQJTOWKKW-BUHFOSPRSA-N 0 0 216.244 3.148 50 10 BGCARN CN(C)c1ccc(N=Nc2ccccn2)c(O)c1 ZINC000100252302 384629130 /nfs/dbraw/zinc/62/91/30/384629130.db2.gz RBYWVGOQLYTZCK-FOCLMDBBSA-N 0 0 242.282 3.269 50 10 BGCARN O=[N+]([O-])c1ccc(/N=N/c2ccccn2)cc1 ZINC000100478255 384643528 /nfs/dbraw/zinc/64/35/28/384643528.db2.gz QHUTXHQNXZIYQG-BUHFOSPRSA-N 0 0 228.211 3.405 50 10 BGCARN CCN(CC)c1ccc(N=Nc2nc[nH]n2)cc1 ZINC000100540392 384646855 /nfs/dbraw/zinc/64/68/55/384646855.db2.gz KTKFBJWQVDOLMK-BMRADRMJSA-N 0 0 244.302 3.066 50 10 BGCARN O=C1c2cc(Cl)ccc2C(=O)[C@H]2C=CCC=C12 ZINC000100642886 384649642 /nfs/dbraw/zinc/64/96/42/384649642.db2.gz MPEVIGLDALDDOV-VHSXEESVSA-N 0 0 244.677 3.077 50 10 BGCARN O=C1c2cc(Cl)ccc2C(=O)[C@H]2C=CCC=C12 ZINC000100642887 384649582 /nfs/dbraw/zinc/64/95/82/384649582.db2.gz MPEVIGLDALDDOV-UWVGGRQHSA-N 0 0 244.677 3.077 50 10 BGCARN O=C1c2cc(Cl)ccc2C(=O)[C@@H]2C=CCC=C12 ZINC000100642890 384649337 /nfs/dbraw/zinc/64/93/37/384649337.db2.gz MPEVIGLDALDDOV-ZJUUUORDSA-N 0 0 244.677 3.077 50 10 BGCARN Cc1ccc(NN=C2C=CC(=O)C(=O)C=C2)cc1 ZINC000100745422 178360146 /nfs/dbraw/zinc/36/01/46/178360146.db2.gz XXYWHJBFCHGAQK-FOCLMDBBSA-N 0 0 240.262 3.476 50 10 BGCARN CC(C)CC[C@@H](C)NC(=O)C1=CC(=O)CS1 ZINC000101072553 410699292 /nfs/dbraw/zinc/69/92/92/410699292.db2.gz VCEHKEAVOIBVDG-SECBINFHSA-N 0 0 241.356 3.008 50 10 BGCARN CC(C)CC[C@H](C)NC(=O)C1=CC(=O)CS1 ZINC000101072555 410699182 /nfs/dbraw/zinc/69/91/82/410699182.db2.gz VCEHKEAVOIBVDG-VIFPVBQESA-N 0 0 241.356 3.008 50 10 BGCARN CC1=CC[C@H]2C(=O)c3ccccc3C(=O)[C@@H]2C1 ZINC000101094242 262790979 /nfs/dbraw/zinc/79/09/79/262790979.db2.gz HMPTXYUENQEIPC-CHWSQXEVSA-N 0 0 226.275 3.038 50 10 BGCARN CC1=CC[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]2C1 ZINC000101094244 398088285 /nfs/dbraw/zinc/08/82/85/398088285.db2.gz HMPTXYUENQEIPC-QWHCGFSZSA-N 0 0 226.275 3.038 50 10 BGCARN CC1=CC[C@@H]2C(=O)c3ccccc3C(=O)[C@H]2C1 ZINC000101094247 411179314 /nfs/dbraw/zinc/17/93/14/411179314.db2.gz HMPTXYUENQEIPC-STQMWFEESA-N 0 0 226.275 3.038 50 10 BGCARN CC(=S)/C=C1/Sc2ccccc2N1C ZINC000105875180 200684546 /nfs/dbraw/zinc/68/45/46/200684546.db2.gz RJGXJDGXQRPPDM-YRNVUSSQSA-N 0 0 221.350 3.460 50 10 BGCARN CC(C)Oc1cccc(Oc2ccc(N)cn2)c1 ZINC000117693207 370955143 /nfs/dbraw/zinc/95/51/43/370955143.db2.gz AGIUHIGAMWLFMG-UHFFFAOYSA-N 0 0 244.294 3.243 50 10 BGCARN CC(C)N(c1ccc2c(c1)OCO2)C(C)C ZINC000198707673 368406388 /nfs/dbraw/zinc/40/63/88/368406388.db2.gz YDOSWVRUPSHXHO-UHFFFAOYSA-N 0 0 221.300 3.039 50 10 BGCARN COc1cc(C=O)c2c(c1)C(C)=CC(C)(C)N2C ZINC000216961861 385876343 /nfs/dbraw/zinc/87/63/43/385876343.db2.gz MHLWFLRNUGAQLR-UHFFFAOYSA-N 0 0 245.322 3.139 50 10 BGCARN CC(C)CCOc1ccc(N(C)C)cc1 ZINC000225435936 386193936 /nfs/dbraw/zinc/19/39/36/386193936.db2.gz DXLHCVYKRUQUPZ-UHFFFAOYSA-N 0 0 207.317 3.178 50 10 BGCARN CCOCSc1ncc(-c2ccccc2)n1C ZINC000225583285 371558610 /nfs/dbraw/zinc/55/86/10/371558610.db2.gz IEOXXHMWTIUFJD-UHFFFAOYSA-N 0 0 248.351 3.173 50 10 BGCARN Nc1cccc([N+](=O)[N-]c2ccccc2)c1 ZINC000245238721 188019338 /nfs/dbraw/zinc/01/93/38/188019338.db2.gz ADXFUGOBWZSZNC-UHFFFAOYSA-N 0 0 213.240 3.195 50 10 BGCARN O=[N+]([N-]c1cccc(O)c1)c1cccc(O)c1 ZINC000245239158 188192123 /nfs/dbraw/zinc/19/21/23/188192123.db2.gz FZZROTIREDKBGJ-UHFFFAOYSA-N 0 0 230.223 3.024 50 10 BGCARN Nc1cccc(N=Nc2cccc(N)c2)c1 ZINC000245241041 181746480 /nfs/dbraw/zinc/74/64/80/181746480.db2.gz WNXAHYZTHTXSLW-UHFFFAOYSA-N 0 0 212.256 3.266 50 10 BGCARN Nc1ccc(N=Nc2ccccc2)c(N)c1 ZINC000252438233 385647827 /nfs/dbraw/zinc/64/78/27/385647827.db2.gz IWRVPXDHSLTIOC-UHFFFAOYSA-N 0 0 212.256 3.266 50 10 BGCARN Cc1n[nH]c(C)c1N=Nc1cccc([N+](=O)[O-])c1 ZINC000252448796 526496934 /nfs/dbraw/zinc/49/69/34/526496934.db2.gz RWFABUVMASIDQT-UHFFFAOYSA-N 0 0 245.242 3.350 50 10 BGCARN CC(C)(C)OC(=O)N=NC(=O)OC(C)(C)C ZINC000252462176 385652688 /nfs/dbraw/zinc/65/26/88/385652688.db2.gz QKSQWQOAUQFORH-UHFFFAOYSA-N 0 0 230.264 3.309 50 10 BGCARN CCN(CC)c1ccc(N=Nc2nc[nH]n2)cc1 ZINC000252617472 520913433 /nfs/dbraw/zinc/91/34/33/520913433.db2.gz KTKFBJWQVDOLMK-UHFFFAOYSA-N 0 0 244.302 3.066 50 10 BGCARN O=[N+]([O-])c1ccc(N=Nc2ccccn2)cc1 ZINC000252625352 364321792 /nfs/dbraw/zinc/32/17/92/364321792.db2.gz QHUTXHQNXZIYQG-UHFFFAOYSA-N 0 0 228.211 3.405 50 10 BGCARN Cc1ccc(NN=C2C=CC(=O)C(=O)C=C2)cc1 ZINC000252637984 364670835 /nfs/dbraw/zinc/67/08/35/364670835.db2.gz XXYWHJBFCHGAQK-UHFFFAOYSA-N 0 0 240.262 3.476 50 10 BGCARN COC(=O)N=Nc1cccc2c1OC(C)(C)C2 ZINC000252639173 364684435 /nfs/dbraw/zinc/68/44/35/364684435.db2.gz YILIDYNQWJHXOP-UHFFFAOYSA-N 0 0 234.255 3.250 50 10 BGCARN Nc1c2nonc2ccc1N=Nc1ccccc1 ZINC000252643433 345569854 /nfs/dbraw/zinc/56/98/54/345569854.db2.gz ZUKVGNCKGQXBGE-UHFFFAOYSA-N 0 0 239.238 3.220 50 10 BGCARN Cc1cccc(N=Nc2cnc(N)s2)c1 ZINC000254025834 388627384 /nfs/dbraw/zinc/62/73/84/388627384.db2.gz ULNIXBAKBYRJCA-UHFFFAOYSA-N 0 0 218.285 3.449 50 10 BGCARN Cc1cc(N=Nc2nccs2)c(O)cc1O ZINC000254408605 178123576 /nfs/dbraw/zinc/12/35/76/178123576.db2.gz WYTAVGNTSZKJHY-UHFFFAOYSA-N 0 0 235.268 3.278 50 10 BGCARN Oc1ccc2ccccc2c1N=Nc1nc[nH]n1 ZINC000254738855 388355508 /nfs/dbraw/zinc/35/55/08/388355508.db2.gz MYQNILGKPBBZFQ-UHFFFAOYSA-N 0 0 239.238 3.079 50 10 BGCARN CN(C)N=Nc1ccc(Br)cc1 ZINC000254825616 387293063 /nfs/dbraw/zinc/29/30/63/387293063.db2.gz LFGYQNAHFGPILM-UHFFFAOYSA-N 0 0 228.093 3.009 50 10 BGCARN