smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccccc1Oc1ccc(-c2ccccc2)cc1 ZINC000000034680 567904606 /nfs/dbraw/zinc/90/46/06/567904606.db2.gz OGCJTPKAQHBJRP-UHFFFAOYSA-N 0 0 291.306 5.054 50 5 CKBARN O=[N+]([O-])c1ccc2c(c1)sc1sc3ccccc3c12 ZINC000000049657 169517705 /nfs/dbraw/zinc/51/77/05/169517705.db2.gz PFWDASDRBPLCJY-UHFFFAOYSA-N 0 0 285.349 5.177 50 5 CKBARN Cn1c(-c2ccco2)nc2c1c1ccccc1c1ccccc21 ZINC000000052689 567817093 /nfs/dbraw/zinc/81/70/93/567817093.db2.gz WKQLQLLFJBITQJ-UHFFFAOYSA-N 0 0 298.345 5.140 50 5 CKBARN O[C@H](c1cccs1)c1c2ccccc2cc2ccccc21 ZINC000000054630 567817223 /nfs/dbraw/zinc/81/72/23/567817223.db2.gz ZAJHMXABQLSODO-LJQANCHMSA-N 0 0 290.387 5.136 50 5 CKBARN O[C@@H](c1cccs1)c1c2ccccc2cc2ccccc21 ZINC000000054631 567817225 /nfs/dbraw/zinc/81/72/25/567817225.db2.gz ZAJHMXABQLSODO-IBGZPJMESA-N 0 0 290.387 5.136 50 5 CKBARN O=[N+]([O-])c1ccc(Oc2ccc(-c3ccccc3)cc2)cc1 ZINC000000060130 570250644 /nfs/dbraw/zinc/25/06/44/570250644.db2.gz XDVFITWKTSKXEB-UHFFFAOYSA-N 0 0 291.306 5.054 50 5 CKBARN c1coc(-c2nc3c([nH]2)c2ccccc2c2ccccc32)c1 ZINC000000268211 567926040 /nfs/dbraw/zinc/92/60/40/567926040.db2.gz XIDAXBQQHLCRHP-UHFFFAOYSA-N 0 0 284.318 5.129 50 5 CKBARN c1ccc(Nc2nc3ccccc3c3ccccc32)cc1 ZINC000000271577 567823567 /nfs/dbraw/zinc/82/35/67/567823567.db2.gz NLCRMICVJWDJPG-UHFFFAOYSA-N 0 0 270.335 5.132 50 5 CKBARN O=[N+]([O-])c1ccc2c3ccccc3c3ccccc3c2c1 ZINC000000297310 567887420 /nfs/dbraw/zinc/88/74/20/567887420.db2.gz WFWCWFPGYUDATP-UHFFFAOYSA-N 0 0 273.291 5.054 50 5 CKBARN O=c1cc(-c2ccccc2)sc2c3ccccc3ccc12 ZINC000000353168 570264973 /nfs/dbraw/zinc/26/49/73/570264973.db2.gz FIPDWTYFDMUSNT-UHFFFAOYSA-N 0 0 288.371 5.082 50 5 CKBARN COc1c2c(Cl)cccc2cc2cccc(Cl)c21 ZINC000000391703 567053091 /nfs/dbraw/zinc/05/30/91/567053091.db2.gz OQELMUBMCWLRCL-UHFFFAOYSA-N 0 0 277.150 5.308 50 5 CKBARN Cc1c2cccc(Cl)c2cc2c(Cl)cccc12 ZINC000000391715 567053852 /nfs/dbraw/zinc/05/38/52/567053852.db2.gz RBPCWJPIOIJAEX-UHFFFAOYSA-N 0 0 261.151 5.608 50 5 CKBARN Cc1c2cccc(Cl)c2cc2cccc(Cl)c12 ZINC000000393417 567875176 /nfs/dbraw/zinc/87/51/76/567875176.db2.gz JLANVPFRLYRXNA-UHFFFAOYSA-N 0 0 261.151 5.608 50 5 CKBARN Cc1ccc(Cl)c(Oc2ccc([N+](=O)[O-])cc2Cl)c1 ZINC000000463804 169647577 /nfs/dbraw/zinc/64/75/77/169647577.db2.gz ZJFKYWKNHYEOLB-UHFFFAOYSA-N 0 0 298.125 5.002 50 5 CKBARN O=[N+]([O-])c1ccc(Oc2ccc3ccccc3c2)c(Cl)c1 ZINC000000509890 169659085 /nfs/dbraw/zinc/65/90/85/169659085.db2.gz BMEOWIYZVCFBIZ-UHFFFAOYSA-N 0 0 299.713 5.194 50 5 CKBARN c1coc(-c2c3c(nc4ccc5ccccc5c42)CCC3)c1 ZINC000000969975 567835398 /nfs/dbraw/zinc/83/53/98/567835398.db2.gz OZIIKSUMXXIPDN-UHFFFAOYSA-N 0 0 285.346 5.137 50 5 CKBARN Cc1cc(Nc2ccccc2C)c2ccc3ccccc3c2n1 ZINC000000975248 566835422 /nfs/dbraw/zinc/83/54/22/566835422.db2.gz YYDHZGXKAHYQEF-UHFFFAOYSA-N 0 0 298.389 5.748 50 5 CKBARN Cc1cc(-c2cccc(O)c2)nc2ccc3ccccc3c12 ZINC000000975385 567835487 /nfs/dbraw/zinc/83/54/87/567835487.db2.gz NMUUPMCUYMRIQR-UHFFFAOYSA-N 0 0 285.346 5.069 50 5 CKBARN Cc1cccc(Nc2nc3ccccc3c3ccccc32)c1 ZINC000000983901 567835254 /nfs/dbraw/zinc/83/52/54/567835254.db2.gz GBGUGOPIEDPVPO-UHFFFAOYSA-N 0 0 284.362 5.440 50 5 CKBARN CCOc1ccc2nc3c(cc2c1)sc1ccccc13 ZINC000000998257 566835501 /nfs/dbraw/zinc/83/55/01/566835501.db2.gz FXBPDIAPDJZCEF-UHFFFAOYSA-N 0 0 279.364 5.001 50 5 CKBARN COc1ccc2ccc3c4ccccc4c(OC)cc3c2c1 ZINC000001000268 169684933 /nfs/dbraw/zinc/68/49/33/169684933.db2.gz SCFUYZPZPLCEQN-UHFFFAOYSA-N 0 0 288.346 5.163 50 5 CKBARN COc1cccc2c(C)c3ccc4ccccc4c3cc12 ZINC000001022034 169686339 /nfs/dbraw/zinc/68/63/39/169686339.db2.gz ITXYFDASERNLMA-UHFFFAOYSA-N 0 0 272.347 5.463 50 5 CKBARN c1c(-c2ccccc2)[nH]c2c1c1ccccc1c1ccccc21 ZINC000001024117 567835705 /nfs/dbraw/zinc/83/57/05/567835705.db2.gz QUORKLORRBLQDK-UHFFFAOYSA-N 0 0 293.369 6.141 50 5 CKBARN c1coc(-c2nc3ccc4ccccc4c3c3c2CCC3)c1 ZINC000001027231 567835816 /nfs/dbraw/zinc/83/58/16/567835816.db2.gz OGFOXGWSQBMRLJ-UHFFFAOYSA-N 0 0 285.346 5.137 50 5 CKBARN CC(=O)c1cc2c3ccccc3ccc2c2ccccc12 ZINC000001040100 326792928 /nfs/dbraw/zinc/79/29/28/326792928.db2.gz BBPSABLIKDZQNK-UHFFFAOYSA-N 0 0 270.331 5.349 50 5 CKBARN Cc1cc(-c2ccc(F)cc2)nc2ccc3ccccc3c12 ZINC000001086374 567836127 /nfs/dbraw/zinc/83/61/27/567836127.db2.gz IFYFVCHJSCYIPI-UHFFFAOYSA-N 0 0 287.337 5.503 50 5 CKBARN c1coc(-c2nc3ccc4ccccc4c3c3c2CCCC3)c1 ZINC000001114000 326793625 /nfs/dbraw/zinc/79/36/25/326793625.db2.gz IPMMHTUKFPCZHB-UHFFFAOYSA-N 0 0 299.373 5.527 50 5 CKBARN COc1ccc(-c2cc(C)c3c(ccc4ccccc43)n2)cc1 ZINC000001197044 567836520 /nfs/dbraw/zinc/83/65/20/567836520.db2.gz KQDWNLHORHYNDL-UHFFFAOYSA-N 0 0 299.373 5.372 50 5 CKBARN c1ccc(-c2nc3ccc4ccccc4c3c3c2CCC3)cc1 ZINC000001232565 570331162 /nfs/dbraw/zinc/33/11/62/570331162.db2.gz SCFHMZFBZIXYJM-UHFFFAOYSA-N 0 0 295.385 5.544 50 5 CKBARN c1ccc2c(c1)ccc1c3cccc4cccc(oc21)c43 ZINC000001445238 169706199 /nfs/dbraw/zinc/70/61/99/169706199.db2.gz DRYQYXMAHDNFSU-UHFFFAOYSA-N 0 0 268.315 5.892 50 5 CKBARN c1ccc(-c2nc3c([nH]2)c2ccccc2c2ccccc32)cc1 ZINC000001459399 567837560 /nfs/dbraw/zinc/83/75/60/567837560.db2.gz DULAFGGSBLJMNV-UHFFFAOYSA-N 0 0 294.357 5.536 50 5 CKBARN Cc1cc(-c2ccccc2)nc2ccc3ccccc3c12 ZINC000001507176 570372094 /nfs/dbraw/zinc/37/20/94/570372094.db2.gz KPSAFQPAOFSHHL-UHFFFAOYSA-N 0 0 269.347 5.363 50 5 CKBARN COc1c2ccccc2c(OC)c2cc(C(C)(C)C)ccc21 ZINC000001509507 566901340 /nfs/dbraw/zinc/90/13/40/566901340.db2.gz OILWEQNBDUGJQS-UHFFFAOYSA-N 0 0 294.394 5.308 50 5 CKBARN c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34 ZINC000001530818 567837488 /nfs/dbraw/zinc/83/74/88/567837488.db2.gz FMMWHPNWAFZXNH-UHFFFAOYSA-N 0 0 252.316 5.737 50 5 biogenic,in-vitro CKBARN c1ccc2c3c(ccc2c1)[nH]c1ccc2ccccc2c13 ZINC000001562130 169714184 /nfs/dbraw/zinc/71/41/84/169714184.db2.gz STJXCDGCXVZHDU-UHFFFAOYSA-N 0 0 267.331 5.628 50 5 in-vitro CKBARN c1ccc2c(c1)-c1cccc3c1c-2cc1ccccc13 ZINC000001570222 566956960 /nfs/dbraw/zinc/95/69/60/566956960.db2.gz FTOVXSOBNPWTSH-UHFFFAOYSA-N 0 0 252.316 5.640 50 5 in-vitro CKBARN c1ccc2c(c1)c1cccc3ccc4cccc2c4c31 ZINC000001570230 566956505 /nfs/dbraw/zinc/95/65/05/566956505.db2.gz TXVHTIQJNYSSKO-UHFFFAOYSA-N 0 0 252.316 5.737 50 5 in-vitro CKBARN c1ccc2cc3c(ccc4c5ccccc5ccc43)cc2c1 ZINC000001570231 566956832 /nfs/dbraw/zinc/95/68/32/566956832.db2.gz YYGRIGYJXSQDQB-UHFFFAOYSA-N 0 0 278.354 6.299 50 5 in-vitro CKBARN c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56 ZINC000001570232 566956933 /nfs/dbraw/zinc/95/69/33/566956933.db2.gz GYFAGKUZYNFMBN-UHFFFAOYSA-N 0 0 276.338 6.328 50 5 in-vitro CKBARN c1ccc2c(c1)ccc1cc3ccc4ccccc4c3cc12 ZINC000001580747 566956425 /nfs/dbraw/zinc/95/64/25/566956425.db2.gz KLIHYVJAYWCEDM-UHFFFAOYSA-N 0 0 278.354 6.299 50 5 in-vitro CKBARN c1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1 ZINC000001581013 567838751 /nfs/dbraw/zinc/83/87/51/567838751.db2.gz SLIUAWYAILUBJU-UHFFFAOYSA-N 0 0 278.354 6.299 50 5 in-vitro CKBARN c1ccc(-c2c3ccccc3cc3ccccc32)cc1 ZINC000001581017 567838721 /nfs/dbraw/zinc/83/87/21/567838721.db2.gz LUBXLGUQZVKOFP-UHFFFAOYSA-N 0 0 254.332 5.660 50 5 in-vitro CKBARN Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3 ZINC000001589655 567838746 /nfs/dbraw/zinc/83/87/46/567838746.db2.gz PPQNQXQZIWHJRB-UHFFFAOYSA-N 0 0 268.359 5.553 50 5 in-vitro CKBARN c1ccc2c(c1)ccc1cc3c(ccc4ccccc43)cc12 ZINC000001590020 566956539 /nfs/dbraw/zinc/95/65/39/566956539.db2.gz LHRCREOYAASXPZ-UHFFFAOYSA-N 0 0 278.354 6.299 50 5 in-vitro CKBARN c1ccc2c(c1)ccc1c2ccc2c3ccccc3ccc21 ZINC000001598876 566956770 /nfs/dbraw/zinc/95/67/70/566956770.db2.gz GBROPGWFBFCKAG-UHFFFAOYSA-N 0 0 278.354 6.299 50 5 in-vitro CKBARN O=[N+]([O-])c1cc2c3ccccc3ccc2c2ccccc21 ZINC000001599927 169722871 /nfs/dbraw/zinc/72/28/71/169722871.db2.gz UAWLTQJFZUYROA-UHFFFAOYSA-N 0 0 273.291 5.054 50 5 in-vitro CKBARN Cc1c2ccccc2c(C)c2c3ccccc3ccc12 ZINC000001600920 566902381 /nfs/dbraw/zinc/90/23/81/566902381.db2.gz ARSRBNBHOADGJU-UHFFFAOYSA-N 0 0 256.348 5.763 50 5 aggregator,in-vitro CKBARN Cc1cccc2ccc3ccc4cccc(C)c4c3c12 ZINC000001601996 169723300 /nfs/dbraw/zinc/72/33/00/169723300.db2.gz IXANOVMXMUKUEE-UHFFFAOYSA-N 0 0 256.348 5.763 50 5 CKBARN O=C(c1ccccc1)c1c2ccccc2cc2ccccc21 ZINC000001632795 566912087 /nfs/dbraw/zinc/91/20/87/566912087.db2.gz YBIBFEHHOULQKH-UHFFFAOYSA-N 0 0 282.342 5.224 50 5 CKBARN Cc1c2ccc3ccccc3c2cc2cccc(F)c12 ZINC000001632863 328752396 /nfs/dbraw/zinc/75/23/96/328752396.db2.gz BNQMAPHZYHJSMA-UHFFFAOYSA-N 0 0 260.311 5.594 50 5 CKBARN COc1ccc2ccc3ccc4ccccc4c3c2c1 ZINC000001632869 566911599 /nfs/dbraw/zinc/91/15/99/566911599.db2.gz QLGPQVIOCQBYIQ-UHFFFAOYSA-N 0 0 258.320 5.155 50 5 CKBARN CC(=O)Nc1cc2ccccc2c2c3ccccc3ccc12 ZINC000001632916 570253694 /nfs/dbraw/zinc/25/36/94/570253694.db2.gz GEXNHXUILHRBJR-UHFFFAOYSA-N 0 0 285.346 5.105 50 5 CKBARN Cc1cccc2cc3c4ccccc4cc(C)c3cc12 ZINC000001632918 570253826 /nfs/dbraw/zinc/25/38/26/570253826.db2.gz OVSHSQPYUKVYOB-UHFFFAOYSA-N 0 0 256.348 5.763 50 5 CKBARN O=c1oc2ccc3ccccc3c2c2c3ccccc3ccc12 ZINC000001635210 570274287 /nfs/dbraw/zinc/27/42/87/570274287.db2.gz LHDQKDQOVRSZPG-UHFFFAOYSA-N 0 0 296.325 5.253 50 5 CKBARN c1ccc(Cc2c3ccccc3cc3ccccc32)cc1 ZINC000001654283 567056969 /nfs/dbraw/zinc/05/69/69/567056969.db2.gz OMKKTUHEEREHJB-UHFFFAOYSA-N 0 0 268.359 5.584 50 5 CKBARN O=C1CCCc2c1cc1ccc3cccc4ccc2c1c34 ZINC000001661373 567840463 /nfs/dbraw/zinc/84/04/63/567840463.db2.gz AIGDHFJPKNZUOR-UHFFFAOYSA-N 0 0 270.331 5.103 50 5 CKBARN c1ccc(-c2nc3ccccc3c3ccccc32)cc1 ZINC000001672361 567841141 /nfs/dbraw/zinc/84/11/41/567841141.db2.gz XXWONCALJGBUFK-UHFFFAOYSA-N 0 0 255.320 5.055 50 5 CKBARN Cc1c2ccccc2cc2c1ccc1cccc(F)c12 ZINC000001673228 566912343 /nfs/dbraw/zinc/91/23/43/566912343.db2.gz WBCHNORVHGIXDF-UHFFFAOYSA-N 0 0 260.311 5.594 50 5 CKBARN c1ccc(-c2cccc3ccc4ccccc4c32)cc1 ZINC000001673913 567840906 /nfs/dbraw/zinc/84/09/06/567840906.db2.gz LNKYQOVOBUHJOK-UHFFFAOYSA-N 0 0 254.332 5.660 50 5 CKBARN c1cc2cccc3c4cccc5cccc(c(c1)c23)c54 ZINC000001693568 169744196 /nfs/dbraw/zinc/74/41/96/169744196.db2.gz CSHWQDPOILHKBI-UHFFFAOYSA-N 0 0 252.316 5.737 50 5 in-vitro CKBARN O=[N+]([O-])c1ccc(C=C2c3ccccc3-c3ccccc32)cc1 ZINC000001694605 566946057 /nfs/dbraw/zinc/94/60/57/566946057.db2.gz FBWMQKXKQKOJLO-UHFFFAOYSA-N 0 0 299.329 5.164 50 5 CKBARN O=[N+]([O-])c1cccc(C=C2c3ccccc3-c3ccccc32)c1 ZINC000001696186 169744368 /nfs/dbraw/zinc/74/43/68/169744368.db2.gz FJBNLISWGMVYAA-UHFFFAOYSA-N 0 0 299.329 5.164 50 5 CKBARN CN(C)c1cc2c3ccccc3ccc2c2ccccc21 ZINC000001703907 567842078 /nfs/dbraw/zinc/84/20/78/567842078.db2.gz KITBWZDVSYUSPF-UHFFFAOYSA-N 0 0 271.363 5.212 50 5 CKBARN CCCCC(=O)c1cc2ccccc2c2ccccc12 ZINC000001704079 566947414 /nfs/dbraw/zinc/94/74/14/566947414.db2.gz NNYBKFSZKHYHFZ-UHFFFAOYSA-N 0 0 262.352 5.366 50 5 CKBARN CC(=O)Oc1c2ccccc2cc2c3ccccc3ccc21 ZINC000001722236 570266731 /nfs/dbraw/zinc/26/67/31/570266731.db2.gz VLXMUWZXZLCYPK-UHFFFAOYSA-N 0 0 286.330 5.072 50 5 CKBARN CC(=O)Nc1cc2ccc3ccccc3c2c2ccccc12 ZINC000001722308 570267037 /nfs/dbraw/zinc/26/70/37/570267037.db2.gz LWSVQCZFTDZZFH-UHFFFAOYSA-N 0 0 285.346 5.105 50 5 CKBARN CC(=O)Nc1ccc2c(ccc3ccc4ccccc4c32)c1 ZINC000001722310 169750322 /nfs/dbraw/zinc/75/03/22/169750322.db2.gz GAKRIHUHNGDMFD-UHFFFAOYSA-N 0 0 285.346 5.105 50 5 CKBARN Cc1ccc(C)c(Nc2nc3ccccc3c3ccccc32)c1 ZINC000001812740 169758152 /nfs/dbraw/zinc/75/81/52/169758152.db2.gz YJBVGIVHYCUWGC-UHFFFAOYSA-N 0 0 298.389 5.748 50 5 CKBARN c1ccc2c3[nH]c4c(ccc5ccccc45)c3ccc2c1 ZINC000001868948 169761631 /nfs/dbraw/zinc/76/16/31/169761631.db2.gz IUILSTHMSGDSHQ-UHFFFAOYSA-N 0 0 267.331 5.628 50 5 CKBARN Cc1cc(C)c2c(c1)cc(CO)c1ccc3ccccc3c12 ZINC000002023290 567844023 /nfs/dbraw/zinc/84/40/23/567844023.db2.gz AWWMXLQIUKZZQC-UHFFFAOYSA-N 0 0 286.374 5.255 50 5 CKBARN c1ccc(-c2cccc3c4ccccc4ccc23)cc1 ZINC000002077491 567844288 /nfs/dbraw/zinc/84/42/88/567844288.db2.gz RKLROMDZXDQSDF-UHFFFAOYSA-N 0 0 254.332 5.660 50 5 CKBARN Cc1cc(C)cc(-c2cccc3ccc4ccccc4c32)c1 ZINC000002077495 567844509 /nfs/dbraw/zinc/84/45/09/567844509.db2.gz BXDJQMGONYNDBO-UHFFFAOYSA-N 0 0 282.386 6.277 50 5 CKBARN Cc1ccc2ccc3cc4c5c(cccc5c3c2c1)CC4 ZINC000002077510 567844502 /nfs/dbraw/zinc/84/45/02/567844502.db2.gz AQXUVGKLQYFGJC-UHFFFAOYSA-N 0 0 268.359 5.553 50 5 CKBARN Cc1ccc2ccc3c(ccc4ccc5ccccc5c43)c2c1 ZINC000002077558 567844543 /nfs/dbraw/zinc/84/45/43/567844543.db2.gz CEQGDANLDYIYOO-UHFFFAOYSA-N 0 0 292.381 6.608 50 5 CKBARN Cc1ccc2c(c1)c1ccc(C)cc1c1ccc(C)cc21 ZINC000002077568 567844492 /nfs/dbraw/zinc/84/44/92/567844492.db2.gz WWPSQKOIRNLWPD-UHFFFAOYSA-N 0 0 270.375 6.071 50 5 CKBARN C=C(c1ccccc1)c1cc2ccccc2c2ccccc12 ZINC000002077571 169773964 /nfs/dbraw/zinc/77/39/64/169773964.db2.gz YPOCYBUHLLSFGX-UHFFFAOYSA-N 0 0 280.370 6.055 50 5 CKBARN c1ccc2c(c1)ccc1c2ccc2ccc3ccccc3c21 ZINC000002077572 567844361 /nfs/dbraw/zinc/84/43/61/567844361.db2.gz YZWGEMSQAMDWEM-UHFFFAOYSA-N 0 0 278.354 6.299 50 5 CKBARN Cc1ccc2c(ccc3ccc4cc(C)ccc4c32)c1 ZINC000002077573 567844594 /nfs/dbraw/zinc/84/45/94/567844594.db2.gz GKHYMSUWGWYYGT-UHFFFAOYSA-N 0 0 256.348 5.763 50 5 CKBARN c1ccc(-c2cc3ccccc3c3ccccc32)cc1 ZINC000002077597 169773924 /nfs/dbraw/zinc/77/39/24/169773924.db2.gz JGGISUSKZFMBOJ-UHFFFAOYSA-N 0 0 254.332 5.660 50 5 CKBARN Cc1cc(C)c2c(ccc3ccc4ccccc4c32)c1 ZINC000002077628 567844698 /nfs/dbraw/zinc/84/46/98/567844698.db2.gz BCWUWQLGAUABEU-UHFFFAOYSA-N 0 0 256.348 5.763 50 5 CKBARN Cc1cccc2ccc3ccc4cccc(F)c4c3c12 ZINC000002143260 567929616 /nfs/dbraw/zinc/92/96/16/567929616.db2.gz GGQXMFBVUNAXRH-UHFFFAOYSA-N 0 0 260.311 5.594 50 5 CKBARN COc1ccc2c(ccc3ccc4ccccc4c32)c1 ZINC000002143261 567929467 /nfs/dbraw/zinc/92/94/67/567929467.db2.gz VLDCBFIYCGTNLT-UHFFFAOYSA-N 0 0 258.320 5.155 50 5 CKBARN Cc1ccc(C)c2c1cc1ccc3cccc4ccc2c1c34 ZINC000002143272 567929443 /nfs/dbraw/zinc/92/94/43/567929443.db2.gz XTPGPUORAJUZLH-UHFFFAOYSA-N 0 0 280.370 6.354 50 5 CKBARN Cc1c2ccccc2cc2c1ccc1c(Cl)cccc12 ZINC000002143275 567929607 /nfs/dbraw/zinc/92/96/07/567929607.db2.gz LUGMZOXWCOHFCI-UHFFFAOYSA-N 0 0 276.766 6.108 50 5 CKBARN Brc1cc2cccc3ccc4cccc1c4c32 ZINC000002143348 567844791 /nfs/dbraw/zinc/84/47/91/567844791.db2.gz QMHTZTOPYZKQLC-UHFFFAOYSA-N 0 0 281.152 5.347 50 5 CKBARN Cc1c2ccccc2c(Br)c2ccccc12 ZINC000002144275 566912018 /nfs/dbraw/zinc/91/20/18/566912018.db2.gz DSDGPRYUTYECJM-UHFFFAOYSA-N 0 0 271.157 5.064 50 5 CKBARN CCc1cc2c3ccccc3ccc2c2ccccc12 ZINC000002146628 567844799 /nfs/dbraw/zinc/84/47/99/567844799.db2.gz ZJSYTTGSPQNXKT-UHFFFAOYSA-N 0 0 256.348 5.709 50 5 CKBARN C(=C/c1c2ccccc2cc2ccccc21)\c1ccccc1 ZINC000002146805 169776659 /nfs/dbraw/zinc/77/66/59/169776659.db2.gz HCSGQHDONHRJCM-CCEZHUSRSA-N 0 0 280.370 6.163 50 5 CKBARN Brc1ccc2ccc3cccc4ccc1c2c34 ZINC000002146809 567844835 /nfs/dbraw/zinc/84/48/35/567844835.db2.gz HYGLETVERPVXOS-UHFFFAOYSA-N 0 0 281.152 5.347 50 5 CKBARN CC(C)(C)c1cc(C(C)(C)C)c([N+](=O)[O-])c(C(C)(C)C)c1 ZINC000002166880 567063181 /nfs/dbraw/zinc/06/31/81/567063181.db2.gz IMDZOFHRUMJNQR-UHFFFAOYSA-N 0 0 291.435 5.487 50 5 CKBARN Cc1cc(Cl)cc2c1ccc1cc(C(C)C)ccc12 ZINC000002167179 566914144 /nfs/dbraw/zinc/91/41/44/566914144.db2.gz FXMLLYVYLZIRFJ-UHFFFAOYSA-N 0 0 268.787 6.078 50 5 CKBARN O=c1c2ccccc2cc(-c2ccccc2)c2ccccc21 ZINC000002172374 169779584 /nfs/dbraw/zinc/77/95/84/169779584.db2.gz BVNBQDWDDAHDRC-UHFFFAOYSA-N 0 0 282.342 5.020 50 5 CKBARN O=[N+]([O-])c1cc(C2CCCCC2)ccc1-c1ccccc1 ZINC000002172739 570374961 /nfs/dbraw/zinc/37/49/61/570374961.db2.gz GHVSFDRWMQDVAX-UHFFFAOYSA-N 0 0 281.355 5.310 50 5 CKBARN Cc1c2ccccc2c(C(=O)C(F)(F)F)c2ccccc12 ZINC000002172963 567845086 /nfs/dbraw/zinc/84/50/86/567845086.db2.gz IWOHLONCULKNJO-UHFFFAOYSA-N 0 0 288.268 5.046 50 5 CKBARN c1ccc(-c2ccc3ccc4ccccc4c3n2)cc1 ZINC000002173176 566915173 /nfs/dbraw/zinc/91/51/73/566915173.db2.gz UICULVDHXKFDIT-UHFFFAOYSA-N 0 0 255.320 5.055 50 5 CKBARN CN(C)c1ccc(-c2ccc3c(ccc4ccccc43)n2)cc1 ZINC000002173270 566915614 /nfs/dbraw/zinc/91/56/14/566915614.db2.gz REETXQOLVFMTDO-UHFFFAOYSA-N 0 0 298.389 5.121 50 5 CKBARN Cc1ccc2[nH]c3c(ccc4c5ccccc5sc43)c2c1 ZINC000002191334 567845217 /nfs/dbraw/zinc/84/52/17/567845217.db2.gz ZTNSHECBNMFAEV-UHFFFAOYSA-N 0 0 287.387 5.997 50 5 CKBARN c1ccc2cc3c4ccccc4c4ccccc4c3cc2c1 ZINC000002242728 566959235 /nfs/dbraw/zinc/95/92/35/566959235.db2.gz RAASUWZPTOJQAY-UHFFFAOYSA-N 0 0 278.354 6.299 50 5 in-vitro CKBARN O=c1cc(/C=C/c2ccccc2)oc2c1ccc1ccccc12 ZINC000002484583 169794281 /nfs/dbraw/zinc/79/42/81/169794281.db2.gz QTUBLJQKQPSHAO-ZRDIBKRKSA-N 0 0 298.341 5.117 50 5 CKBARN Cc1cc2cc(C)c3ccccc3c2c2ccccc12 ZINC000002504748 567941193 /nfs/dbraw/zinc/94/11/93/567941193.db2.gz PKNNRYLZAYRCOT-UHFFFAOYSA-N 0 0 256.348 5.763 50 5 CKBARN c1ccc2c(c1)-c1ccc3ccc4cccc5cc-2c1c3c45 ZINC000002516903 567847259 /nfs/dbraw/zinc/84/72/59/567847259.db2.gz SXQBHARYMNFBPS-UHFFFAOYSA-N 0 0 276.338 6.231 50 5 in-vitro CKBARN Cc1ccc2c(c1)cc1ccc3cccc4ccc2c1c34 ZINC000002530744 169803605 /nfs/dbraw/zinc/80/36/05/169803605.db2.gz DYXXRXZXTKRLFX-UHFFFAOYSA-N 0 0 266.343 6.046 50 5 CKBARN Cc1cc(C)c2cc3c(ccc4ccccc43)cc2c1C ZINC000002530748 567946457 /nfs/dbraw/zinc/94/64/57/567946457.db2.gz VJKSAUFLZCAJLK-UHFFFAOYSA-N 0 0 270.375 6.071 50 5 CKBARN c1cc2ccc3cc4cccc5ccc6cc(c1)c2c3c6c54 ZINC000002558792 169808749 /nfs/dbraw/zinc/80/87/49/169808749.db2.gz YFIJJNAKSZUOLT-UHFFFAOYSA-N 0 0 276.338 6.328 50 5 in-vitro CKBARN c1ccc2c(c1)-c1cccc3cc4ccccc4c-2c13 ZINC000002558793 567848203 /nfs/dbraw/zinc/84/82/03/567848203.db2.gz OQDXASJSCOTNQS-UHFFFAOYSA-N 0 0 252.316 5.640 50 5 in-vitro CKBARN Cc1ccc2c(ccc3cc4c(ccc5ccccc54)cc32)c1 ZINC000002558816 566914984 /nfs/dbraw/zinc/91/49/84/566914984.db2.gz HWPZEPGEOVIYMU-UHFFFAOYSA-N 0 0 292.381 6.608 50 5 CKBARN c1cnc2c(c1)cc1ccc3cccc4ccc2c1c34 ZINC000002558824 567847951 /nfs/dbraw/zinc/84/79/51/567847951.db2.gz BYFIUFNRSNKODH-UHFFFAOYSA-N 0 0 253.304 5.132 50 5 CKBARN O=[N+]([O-])c1c2ccccc2c2ccc3cccc4ccc1c2c34 ZINC000002558831 567848065 /nfs/dbraw/zinc/84/80/65/567848065.db2.gz NMMAFYSZGOFZCM-UHFFFAOYSA-N 0 0 297.313 5.645 50 5 in-vitro CKBARN O=[N+]([O-])c1ccccc1Oc1ccc2ccccc2c1Cl ZINC000003014183 169849757 /nfs/dbraw/zinc/84/97/57/169849757.db2.gz AKJSUOMULKBWRU-UHFFFAOYSA-N 0 0 299.713 5.194 50 5 CKBARN O=[N+]([O-])c1cc(Cl)ccc1Oc1ccc2ccccc2c1 ZINC000003014184 567157358 /nfs/dbraw/zinc/15/73/58/567157358.db2.gz DMTYVIRCSVCHGV-UHFFFAOYSA-N 0 0 299.713 5.194 50 5 CKBARN O=[N+]([O-])c1ccccc1Oc1ccc(Cl)c2ccccc12 ZINC000003050961 567158441 /nfs/dbraw/zinc/15/84/41/567158441.db2.gz KDANAOZSQLHTBU-UHFFFAOYSA-N 0 0 299.713 5.194 50 5 CKBARN Cc1c([N+](=O)[O-])sc(-c2ccccc2)c1-c1ccccc1 ZINC000003064506 169851799 /nfs/dbraw/zinc/85/17/99/169851799.db2.gz BNVAUSXYLJXRGW-UHFFFAOYSA-N 0 0 295.363 5.299 50 5 CKBARN O=[N+]([O-])c1cc(Cl)ccc1Oc1cccc2ccccc21 ZINC000003065549 567158765 /nfs/dbraw/zinc/15/87/65/567158765.db2.gz BLDNKFHNEODQHU-UHFFFAOYSA-N 0 0 299.713 5.194 50 5 CKBARN Cc1cc(C)c2cc3c(ccc4ccccc43)c3c2c1CC3 ZINC000003075466 570320004 /nfs/dbraw/zinc/32/00/04/570320004.db2.gz DGSILXMMVCFDJZ-UHFFFAOYSA-N 0 0 282.386 5.862 50 5 CKBARN COc1cccc2cc(-c3ccccc3)c3ccccc3c21 ZINC000003075522 570320039 /nfs/dbraw/zinc/32/00/39/570320039.db2.gz GJHLDBCQAPZHKU-UHFFFAOYSA-N 0 0 284.358 5.669 50 5 CKBARN OC1(c2cc3ccccc3c3ccccc32)CCCCC1 ZINC000003075553 169853220 /nfs/dbraw/zinc/85/32/20/169853220.db2.gz LJOLNWJDSJIHKE-UHFFFAOYSA-N 0 0 276.379 5.145 50 5 CKBARN c1ccc(-c2ccc3cnc4ccccc4c3c2)cc1 ZINC000003091455 567883543 /nfs/dbraw/zinc/88/35/43/567883543.db2.gz BVEAYBFOXNWLPU-UHFFFAOYSA-N 0 0 255.320 5.055 50 5 CKBARN CCCc1c2ccccc2c(-c2ccccc2)c2ccccc21 ZINC000003106383 567851799 /nfs/dbraw/zinc/85/17/99/567851799.db2.gz WRAUWBLKNFUFTF-UHFFFAOYSA-N 0 0 296.413 6.613 50 5 CKBARN CCC(C)(C)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000003122989 567161170 /nfs/dbraw/zinc/16/11/70/567161170.db2.gz LAWSVVSZHKUFTP-UHFFFAOYSA-N 0 0 285.343 5.075 50 5 CKBARN CCc1c2ccccc2c(-c2ccccc2)c2ccccc21 ZINC000003123093 567056398 /nfs/dbraw/zinc/05/63/98/567056398.db2.gz ZUGDRAXUHNZCNN-UHFFFAOYSA-N 0 0 282.386 6.222 50 5 CKBARN Cc1ccc(C)c2c1cc1ccccc1c2Cc1ccccc1 ZINC000003123099 567058875 /nfs/dbraw/zinc/05/88/75/567058875.db2.gz DYZQWZGGOBFCDM-UHFFFAOYSA-N 0 0 296.413 6.201 50 5 CKBARN CCN(CC)c1ccc2ccc3cccc4ccc1c2c34 ZINC000003132693 570320285 /nfs/dbraw/zinc/32/02/85/570320285.db2.gz PUZJMHLRMPMPEK-UHFFFAOYSA-N 0 0 273.379 5.430 50 5 CKBARN CC(C)c1c2ccccc2c(-c2ccccc2)c2ccccc21 ZINC000003132845 570320279 /nfs/dbraw/zinc/32/02/79/570320279.db2.gz JBJZABACKJFZIG-UHFFFAOYSA-N 0 0 296.413 6.783 50 5 CKBARN Cc1c2ccccc2c(Cc2ccccc2)c2ccccc12 ZINC000003132855 570320266 /nfs/dbraw/zinc/32/02/66/570320266.db2.gz CJLKRNNODLUJLE-UHFFFAOYSA-N 0 0 282.386 5.892 50 5 CKBARN CSCc1c(C)cc2ccc3cc(C)cc4ccc1c2c34 ZINC000003136344 567851765 /nfs/dbraw/zinc/85/17/65/567851765.db2.gz WKVRXLCZONBVIS-UHFFFAOYSA-N 0 0 290.431 6.064 50 5 CKBARN CC(C)Cc1c2ccccc2c(CC(C)C)c2ccccc21 ZINC000003152611 169860960 /nfs/dbraw/zinc/86/09/60/169860960.db2.gz ZDMQZQUQOBSYKF-UHFFFAOYSA-N 0 0 290.450 6.390 50 5 CKBARN CCCc1c2ccccc2c(CCC)c2ccccc21 ZINC000003156533 567938802 /nfs/dbraw/zinc/93/88/02/567938802.db2.gz WVAKWHJKGCYTRA-UHFFFAOYSA-N 0 0 262.396 5.898 50 5 CKBARN c1ccc(-c2ccc3c(ccc4ccccc43)c2)cc1 ZINC000003156534 567938812 /nfs/dbraw/zinc/93/88/12/567938812.db2.gz OSOLELDZBFOFHO-UHFFFAOYSA-N 0 0 254.332 5.660 50 5 CKBARN CCCCCCc1cc2ccccc2c2ccccc12 ZINC000003156535 567938999 /nfs/dbraw/zinc/93/89/99/567938999.db2.gz YSFSQIAXZCVLMC-UHFFFAOYSA-N 0 0 262.396 6.116 50 5 CKBARN c1ccc2c(c1)cc(C1=CCCCC1)c1ccccc21 ZINC000003156580 169862042 /nfs/dbraw/zinc/86/20/42/169862042.db2.gz SIVLWUIWZGPXAK-UHFFFAOYSA-N 0 0 258.364 5.950 50 5 CKBARN CCc1c2ccccc2cc2c3ccccc3ccc21 ZINC000003157052 567939008 /nfs/dbraw/zinc/93/90/08/567939008.db2.gz HBFJJKFTOQAJHO-UHFFFAOYSA-N 0 0 256.348 5.709 50 5 CKBARN CCc1c2ccccc2c(Br)c2ccccc21 ZINC000003160236 567938850 /nfs/dbraw/zinc/93/88/50/567938850.db2.gz YGCMLCULQUEJGI-UHFFFAOYSA-N 0 0 285.184 5.318 50 5 CKBARN CCCc1c(Br)c2ccccc2c2ccccc21 ZINC000003161159 169862856 /nfs/dbraw/zinc/86/28/56/169862856.db2.gz RZQWFNPIOVAIPW-UHFFFAOYSA-N 0 0 299.211 5.708 50 5 CKBARN C(=C/c1cc2ccccc2c2ccccc12)\c1ccccc1 ZINC000003167922 570378932 /nfs/dbraw/zinc/37/89/32/570378932.db2.gz FYHMUDIBZQVMGU-CCEZHUSRSA-N 0 0 280.370 6.163 50 5 CKBARN Cc1ccc(/C=C/c2c3ccccc3cc3ccccc23)cc1 ZINC000003167932 567932119 /nfs/dbraw/zinc/93/21/19/567932119.db2.gz MOZNELUVCNFAPE-CCEZHUSRSA-N 0 0 294.397 6.472 50 5 CKBARN O=Cc1ccc2c3cccc4cccc(c5cccc1c52)c43 ZINC000003190119 567163537 /nfs/dbraw/zinc/16/35/37/567163537.db2.gz IQZOCQOQNWTNOW-UHFFFAOYSA-N 0 0 280.326 5.550 50 5 CKBARN O=[N+]([O-])c1cccc(Cl)c1Oc1ccc2ccccc2c1 ZINC000003205608 567932209 /nfs/dbraw/zinc/93/22/09/567932209.db2.gz VQBTYTLCSYZOQW-UHFFFAOYSA-N 0 0 299.713 5.194 50 5 CKBARN Cc1ccc2[nH]c3c(ccc4c5ccccc5[nH]c43)c2c1 ZINC000003628124 567180575 /nfs/dbraw/zinc/18/05/75/567180575.db2.gz HBASFNQBVZBLHW-UHFFFAOYSA-N 0 0 270.335 5.264 50 5 CKBARN c1ccc(-c2onc3ccc4c5ccccc5oc4c32)cc1 ZINC000003680848 567853551 /nfs/dbraw/zinc/85/35/51/567853551.db2.gz GBQPSGCAINXDBN-UHFFFAOYSA-N 0 0 285.302 5.394 50 5 CKBARN CCCc1cc2cc3ccccc3cc2cc(CCC)c1=O ZINC000003847110 567853918 /nfs/dbraw/zinc/85/39/18/567853918.db2.gz MJJZASBDEBTYDZ-UHFFFAOYSA-N 0 0 290.406 5.258 50 5 CKBARN CC(C)c1cc2cc3ccccc3cc2cc(C(C)C)c1=O ZINC000003847112 567853925 /nfs/dbraw/zinc/85/39/25/567853925.db2.gz KUACSGPRMORSSY-UHFFFAOYSA-N 0 0 290.406 5.600 50 5 CKBARN c1ccc2nc3c4ccccc4c4ccccc4c3cc2c1 ZINC000003874062 567854099 /nfs/dbraw/zinc/85/40/99/567854099.db2.gz GUZBPGZOTDAWBO-UHFFFAOYSA-N 0 0 279.342 5.694 50 5 CKBARN c1ccc2c(c1)ccc1nc3ccc4ccccc4c3cc12 ZINC000003876016 326808068 /nfs/dbraw/zinc/80/80/68/326808068.db2.gz ANUCHZVCBDOPOX-UHFFFAOYSA-N 0 0 279.342 5.694 50 5 in-vitro CKBARN c1ccc2c(c1)ccc1cc3ccc4ccccc4c3nc12 ZINC000003876017 326808025 /nfs/dbraw/zinc/80/80/25/326808025.db2.gz BTVBCAKHMZHLFR-UHFFFAOYSA-N 0 0 279.342 5.694 50 5 in-vitro CKBARN c1ccc2c(c1)ccc1nc3c(ccc4ccccc43)cc12 ZINC000003876020 326808034 /nfs/dbraw/zinc/80/80/34/326808034.db2.gz JNCSIWAONQTVCF-UHFFFAOYSA-N 0 0 279.342 5.694 50 5 in-vitro CKBARN O=[N+]([O-])c1ccc(N(c2ccccc2)c2ccccc2)cc1 ZINC000003880590 566842778 /nfs/dbraw/zinc/84/27/78/566842778.db2.gz UQOKZDUUBVGFAK-UHFFFAOYSA-N 0 0 290.322 5.065 50 5 aggregator,in-vitro CKBARN c1ccc(-c2c3ccccc3nc3ccccc32)cc1 ZINC000003894864 567854339 /nfs/dbraw/zinc/85/43/39/567854339.db2.gz MTRFEWTWIPAXLG-UHFFFAOYSA-N 0 0 255.320 5.055 50 5 CKBARN Cc1ccc2[nH]c3c(ccc4c(-c5ccccc5)n[nH]c43)c2c1 ZINC000003905310 169923128 /nfs/dbraw/zinc/92/31/28/169923128.db2.gz ODPZWNJBOAZTHF-UHFFFAOYSA-N 0 0 297.361 5.173 50 5 CKBARN Clc1ccc2nc(Cl)c3c4ccccc4[nH]c3c2c1 ZINC000004099968 169931079 /nfs/dbraw/zinc/93/10/79/169931079.db2.gz FEOWFGSSKVNJLY-UHFFFAOYSA-N 0 0 287.149 5.176 50 5 CKBARN Cc1cc(-c2ccccc2)c2ccc3ncnc4ccc1c2c43 ZINC000004109013 169933362 /nfs/dbraw/zinc/93/33/62/169933362.db2.gz JRFUXCZDBFZAJL-UHFFFAOYSA-N 0 0 294.357 5.349 50 5 CKBARN O=C1c2ccccc2-c2cccc3c4ccccc4cc1c32 ZINC000004114128 567855580 /nfs/dbraw/zinc/85/55/80/567855580.db2.gz ZPXGUKYFVUIRMG-UHFFFAOYSA-N 0 0 280.326 5.204 50 5 CKBARN c1coc(-c2c3c(nc4ccc5ccccc5c42)CCCC3)c1 ZINC000004126545 570332305 /nfs/dbraw/zinc/33/23/05/570332305.db2.gz NEQDYGCEHLDTDF-UHFFFAOYSA-N 0 0 299.373 5.527 50 5 CKBARN c1[nH]c2ccccc2c1-c1c2ccccc2nc2ccccc21 ZINC000004133877 567189529 /nfs/dbraw/zinc/18/95/29/567189529.db2.gz GDVZXLBQMLKZDB-UHFFFAOYSA-N 0 0 294.357 5.536 50 5 CKBARN O=[N+]([O-])c1ccc(Oc2cccc3ccccc32)c(Cl)c1 ZINC000004181877 566874808 /nfs/dbraw/zinc/87/48/08/566874808.db2.gz ICUAYKKPVLQPRD-UHFFFAOYSA-N 0 0 299.713 5.194 50 5 CKBARN COc1ccc2sc3c(c2c1)c1ccccc1nc3Cl ZINC000004656155 567858617 /nfs/dbraw/zinc/85/86/17/567858617.db2.gz JGSONTZMVIAAHG-UHFFFAOYSA-N 0 0 299.782 5.265 50 5 CKBARN Cc1ccc2nc3ccccc3c(-c3ccccc3)c2c1 ZINC000004661575 326812108 /nfs/dbraw/zinc/81/21/08/326812108.db2.gz UUCGWTURZPHFEE-UHFFFAOYSA-N 0 0 269.347 5.363 50 5 CKBARN CCc1c2ccccc2nc2c3cccc4c3c(cc12)CC4 ZINC000004661594 326812027 /nfs/dbraw/zinc/81/20/27/326812027.db2.gz ZYISUSMJKFKVPO-UHFFFAOYSA-N 0 0 283.374 5.202 50 5 CKBARN Clc1ccc2nc3ccccc3c(-c3ccccc3)c2c1 ZINC000004661609 326812009 /nfs/dbraw/zinc/81/20/09/326812009.db2.gz UTSSPZZFRJKFAA-UHFFFAOYSA-N 0 0 289.765 5.708 50 5 CKBARN CCCc1c2ccccc2nc2c3cccc4c3c(cc12)CC4 ZINC000004661610 326812023 /nfs/dbraw/zinc/81/20/23/326812023.db2.gz FCVPZOAZUCJVED-UHFFFAOYSA-N 0 0 297.401 5.592 50 5 CKBARN Cc1ccc2nc3ccccc3c(Cc3ccccc3)c2c1 ZINC000004661621 567858874 /nfs/dbraw/zinc/85/88/74/567858874.db2.gz HEQFMYDVXIAXPR-UHFFFAOYSA-N 0 0 283.374 5.287 50 5 CKBARN Clc1c2ccccc2nc2c3cccc4c3c(cc12)CC4 ZINC000004671099 169996216 /nfs/dbraw/zinc/99/62/16/169996216.db2.gz FIBLDMZOUXKFQN-UHFFFAOYSA-N 0 0 289.765 5.293 50 5 CKBARN O=C(Oc1ccccc1)c1c2ccccc2cc2ccccc21 ZINC000004673290 570247742 /nfs/dbraw/zinc/24/77/42/570247742.db2.gz HNZDCRZDJFNMPE-UHFFFAOYSA-N 0 0 298.341 5.212 50 5 CKBARN Cc1cccc(Oc2cc(C)nc3c4ccccc4ccc23)c1 ZINC000005009317 170054639 /nfs/dbraw/zinc/05/46/39/170054639.db2.gz IVNZGDORCYRRAO-UHFFFAOYSA-N 0 0 299.373 5.797 50 5 CKBARN Cc1cc(C)c2nc3ccc4ccccc4c3cc2c1 ZINC000005200116 170075858 /nfs/dbraw/zinc/07/58/58/170075858.db2.gz QJPFZQCEUDMYTG-UHFFFAOYSA-N 0 0 257.336 5.158 50 5 CKBARN Cc1cc(-c2ccccc2O)nc2ccc3ccccc3c12 ZINC000005337029 170087025 /nfs/dbraw/zinc/08/70/25/170087025.db2.gz JEEQQELNCQKWJS-UHFFFAOYSA-N 0 0 285.346 5.069 50 5 CKBARN c1ccc2c3c(ccc2c1)oc1ccc2ccccc2c13 ZINC000005542520 170111156 /nfs/dbraw/zinc/11/11/56/170111156.db2.gz QIMOZEUDRUTIBS-UHFFFAOYSA-N 0 0 268.315 5.892 50 5 CKBARN Cc1cccc(-c2c3ccccc3nc3ccccc32)c1 ZINC000005659642 567859675 /nfs/dbraw/zinc/85/96/75/567859675.db2.gz DOGGTYYFTFGYQM-UHFFFAOYSA-N 0 0 269.347 5.363 50 5 CKBARN Cc1ccc(Oc2c3ccccc3cc3ccccc32)cc1 ZINC000005746172 170136248 /nfs/dbraw/zinc/13/62/48/170136248.db2.gz IBWMMUIZSLJGQO-UHFFFAOYSA-N 0 0 284.358 6.094 50 5 CKBARN Nc1c2ccc3ccccc3c2cc2ccc3ccccc3c21 ZINC000005935212 170158067 /nfs/dbraw/zinc/15/80/67/170158067.db2.gz DQTIYWLVGKMTPL-UHFFFAOYSA-N 0 0 293.369 5.882 50 5 CKBARN COc1ccc2c(ccc3c4c(ccc32)[C@H](C)CC4)c1 ZINC000006031170 170169620 /nfs/dbraw/zinc/16/96/20/170169620.db2.gz OHUVARMUSXRWPS-GFCCVEGCSA-N 0 0 262.352 5.051 50 5 CKBARN COc1ccc2c(ccc3c4c(ccc32)[C@@H](C)CC4)c1 ZINC000006037786 170170527 /nfs/dbraw/zinc/17/05/27/170170527.db2.gz OHUVARMUSXRWPS-LBPRGKRZSA-N 0 0 262.352 5.051 50 5 CKBARN COc1ccc2c(ccc3c(C)c4ccccc4c(C)c23)c1 ZINC000006069428 328752754 /nfs/dbraw/zinc/75/27/54/328752754.db2.gz KBWBVQMLOPIGCK-UHFFFAOYSA-N 0 0 286.374 5.772 50 5 CKBARN c1ccc2cc3nc4ccc5ccccc5c4cc3cc2c1 ZINC000006118465 170177355 /nfs/dbraw/zinc/17/73/55/170177355.db2.gz MRXMZJQYYWLOCW-UHFFFAOYSA-N 0 0 279.342 5.694 50 5 CKBARN Cc1ccc(Nc2cc(C)nc3c4ccccc4ccc23)cc1 ZINC000006255928 570349880 /nfs/dbraw/zinc/34/98/80/570349880.db2.gz MYAIVJSLCDRCDP-UHFFFAOYSA-N 0 0 298.389 5.748 50 5 CKBARN CN(C)c1ccc(-c2c3ccccc3nc3ccccc32)cc1 ZINC000006375145 170195962 /nfs/dbraw/zinc/19/59/62/170195962.db2.gz WNLBSXDSYUMNDJ-UHFFFAOYSA-N 0 0 298.389 5.121 50 5 CKBARN Cc1cc(Nc2ccccc2)c2ccc3ccccc3c2n1 ZINC000006792543 170244304 /nfs/dbraw/zinc/24/43/04/170244304.db2.gz MRBADEVIVHRDIW-UHFFFAOYSA-N 0 0 284.362 5.440 50 5 CKBARN c1cc2cc3ccc4cc(-c5ccccc5)c(cc-2c1)n43 ZINC000007089615 570349119 /nfs/dbraw/zinc/34/91/19/570349119.db2.gz XUJJZENPTBAHAC-UHFFFAOYSA-N 0 0 267.331 5.302 50 5 CKBARN Cc1ccc2ccc3cccc(-c4ccccc4)c3c2c1 ZINC000008383882 170334162 /nfs/dbraw/zinc/33/41/62/170334162.db2.gz BIHWXPHRXRWGBV-UHFFFAOYSA-N 0 0 268.359 5.968 50 5 CKBARN Cc1cc2c(ccc3ccc4ccccc4c32)c2ccccc12 ZINC000008383990 170334063 /nfs/dbraw/zinc/33/40/63/170334063.db2.gz RHXRTYKWIQZIMV-UHFFFAOYSA-N 0 0 292.381 6.608 50 5 CKBARN C[C@@H](c1ccccc1)c1c2ccccc2cc2ccccc21 ZINC000008384648 170334125 /nfs/dbraw/zinc/33/41/25/170334125.db2.gz WYIIKFSEDDWAFW-INIZCTEOSA-N 0 0 282.386 6.145 50 5 CKBARN C[C@H](c1ccccc1)c1c2ccccc2cc2ccccc21 ZINC000008384652 170334116 /nfs/dbraw/zinc/33/41/16/170334116.db2.gz WYIIKFSEDDWAFW-MRXNPFEDSA-N 0 0 282.386 6.145 50 5 CKBARN Cc1coc2cc3oc(=S)c4ccccc4c3cc12 ZINC000009531130 170380809 /nfs/dbraw/zinc/38/08/09/170380809.db2.gz FBSBIYVVNXECAH-UHFFFAOYSA-N 0 0 266.321 5.370 50 5 CKBARN Cc1oc2cc3oc(=S)c4ccccc4c3cc2c1C ZINC000009577402 170381758 /nfs/dbraw/zinc/38/17/58/170381758.db2.gz XWEWHVMWULDETA-UHFFFAOYSA-N 0 0 280.348 5.679 50 5 CKBARN Cc1oc2c(cc3c4ccccc4c(=S)oc3c2C)c1C ZINC000011865523 567928647 /nfs/dbraw/zinc/92/86/47/567928647.db2.gz BVZYFKDGRLEENU-UHFFFAOYSA-N 0 0 294.375 5.987 50 5 CKBARN Cc1coc2c1cc1c3ccccc3c(=S)oc1c2C ZINC000013655235 170574212 /nfs/dbraw/zinc/57/42/12/170574212.db2.gz HXWKSPWEYUIQNK-UHFFFAOYSA-N 0 0 280.348 5.679 50 5 CKBARN OCc1ccc2c3cccc4cccc(c5cccc1c52)c43 ZINC000015771403 566895424 /nfs/dbraw/zinc/89/54/24/566895424.db2.gz VKZKFQHHFOHTOM-UHFFFAOYSA-N 0 0 282.342 5.230 50 5 CKBARN c1ccc(CNc2nc3ccccc3c3ccccc32)cc1 ZINC000019312549 567877463 /nfs/dbraw/zinc/87/74/63/567877463.db2.gz WLHGDNVFXAFDGB-UHFFFAOYSA-N 0 0 284.362 5.000 50 5 CKBARN c1ccc2c(c1)nc(NC1CCCCC1)c1ccccc21 ZINC000019312551 567877421 /nfs/dbraw/zinc/87/74/21/567877421.db2.gz ORJJRRKYWIDTNW-UHFFFAOYSA-N 0 0 276.383 5.133 50 5 CKBARN CCOCc1c2ccccc2c(COCC)c2ccccc21 ZINC000022636377 171395216 /nfs/dbraw/zinc/39/52/16/171395216.db2.gz AYYIPISXANCVFM-UHFFFAOYSA-N 0 0 294.394 5.066 50 5 CKBARN Cc1ccc(-c2c3ccccc3nc3ccccc32)cc1 ZINC000032106110 566891436 /nfs/dbraw/zinc/89/14/36/566891436.db2.gz KORJZGKNZUDLII-UHFFFAOYSA-N 0 0 269.347 5.363 50 5 CKBARN c1ccc(Nc2c3ccccc3cc3ccccc32)cc1 ZINC000034153438 567887010 /nfs/dbraw/zinc/88/70/10/567887010.db2.gz VNXLMMFDPYSZKF-UHFFFAOYSA-N 0 0 269.347 5.737 50 5 CKBARN Clc1c2sc3ccccc3c2nc2ccccc21 ZINC000034524170 566915406 /nfs/dbraw/zinc/91/54/06/566915406.db2.gz RIIDAMXKYIBZCE-UHFFFAOYSA-N 0 0 269.756 5.256 50 5 CKBARN CCCCc1ccc2ccc3ccc(CCCC)nc3c2n1 ZINC000039630908 174170926 /nfs/dbraw/zinc/17/09/26/174170926.db2.gz LSGGPELKXXFMGO-UHFFFAOYSA-N 0 0 292.426 5.468 50 5 CKBARN c1ccc(Nc2ccc3cc4ccccc4cc3c2)cc1 ZINC000044069195 175140606 /nfs/dbraw/zinc/14/06/06/175140606.db2.gz BIWQNAUHSWTLBO-UHFFFAOYSA-N 0 0 269.347 5.737 50 5 CKBARN c1ccc(Nc2cccc3cc4ccccc4cc32)cc1 ZINC000044069359 175140823 /nfs/dbraw/zinc/14/08/23/175140823.db2.gz QCOIZKZASBFCJG-UHFFFAOYSA-N 0 0 269.347 5.737 50 5 CKBARN Cc1c2[nH]c3ccccc3c2cc2[nH]c3ccccc3c21 ZINC000044138610 175146439 /nfs/dbraw/zinc/14/64/39/175146439.db2.gz PSBPHGGTLVCYEF-UHFFFAOYSA-N 0 0 270.335 5.264 50 5 CKBARN COc1ccc2c(ccc3c4c(ccc32)C(C)(C)CC4)c1 ZINC000045068474 175300061 /nfs/dbraw/zinc/30/00/61/175300061.db2.gz DQIXLESWGCILGQ-UHFFFAOYSA-N 0 0 276.379 5.225 50 5 CKBARN Cc1ccc2ccc3cc(C(C)(C)C)cc4ccc1c2c34 ZINC000049984548 566948239 /nfs/dbraw/zinc/94/82/39/566948239.db2.gz YMYRIGNUXGMIRL-UHFFFAOYSA-N 0 0 272.391 6.190 50 5 CKBARN Cc1cccc2c1cc1ccc3cccc4ccc2c1c34 ZINC000057988341 567895185 /nfs/dbraw/zinc/89/51/85/567895185.db2.gz PYVWGNPFWVQISD-UHFFFAOYSA-N 0 0 266.343 6.046 50 5 CKBARN C(=C\c1c2ccccc2cc2ccccc21)\c1ccccc1 ZINC000064033297 175690354 /nfs/dbraw/zinc/69/03/54/175690354.db2.gz HCSGQHDONHRJCM-PFONDFGASA-N 0 0 280.370 6.163 50 5 CKBARN c1ccc(-c2ccc3cc4ccccc4cc3c2)cc1 ZINC000068563076 175810807 /nfs/dbraw/zinc/81/08/07/175810807.db2.gz GPOMKCKAJSZACG-UHFFFAOYSA-N 0 0 254.332 5.660 50 5 CKBARN Fc1c(F)c2ccc3ccc(cc3)ccc1c(F)c2F ZINC000068568371 567900982 /nfs/dbraw/zinc/90/09/82/567900982.db2.gz DBDYHIPGIYMGSL-UHFFFAOYSA-N 0 0 276.232 5.112 50 5 CKBARN c1ccc2c(c1)ccc1cc3c4c(ccc3cc12)CCC4 ZINC000070666008 176000204 /nfs/dbraw/zinc/00/02/04/176000204.db2.gz UWKBDVGBSYVECO-UHFFFAOYSA-N 0 0 268.359 5.635 50 5 in-vitro CKBARN c1cc2cc3cc4cc5sccc5cc4cc3cc2s1 ZINC000071766886 184575437 /nfs/dbraw/zinc/57/54/37/184575437.db2.gz DAMUWSYTQPWFIY-UHFFFAOYSA-N 0 0 290.412 6.422 50 5 CKBARN Clc1c2ccccc2nc2cc3ccccc3cc12 ZINC000071772116 567902280 /nfs/dbraw/zinc/90/22/80/567902280.db2.gz CQQCABFHWSAODF-UHFFFAOYSA-N 0 0 263.727 5.195 50 5 CKBARN c1ccc2c(c1)ccc1cc3ccc4c(c3cc12)CCCC4 ZINC000071785260 566917508 /nfs/dbraw/zinc/91/75/08/566917508.db2.gz IQVHSWJRWVEDQP-UHFFFAOYSA-N 0 0 282.386 6.025 50 5 CKBARN Cc1ccc2ccc3c(Br)cccc3c2c1 ZINC000071786522 328754891 /nfs/dbraw/zinc/75/48/91/328754891.db2.gz ADBGMRUOKRDFHE-UHFFFAOYSA-N 0 0 271.157 5.064 50 5 CKBARN Cc1c2ccccc2c(C)c2c1ccc1ccc(F)cc12 ZINC000071786870 566917519 /nfs/dbraw/zinc/91/75/19/566917519.db2.gz RXIRTUHITWQPFC-UHFFFAOYSA-N 0 0 274.338 5.902 50 5 CKBARN Cc1ccc2cc3c(ccc4c(F)cccc43)c3c2c1CC3 ZINC000071786909 328754896 /nfs/dbraw/zinc/75/48/96/328754896.db2.gz QJTKRBPFLXFEOU-UHFFFAOYSA-N 0 0 286.349 5.692 50 5 CKBARN Cc1ccc2cc3cc(Br)ccc3cc2c1 ZINC000071787021 567948327 /nfs/dbraw/zinc/94/83/27/567948327.db2.gz GUOAGVXQDIRXAN-UHFFFAOYSA-N 0 0 271.157 5.064 50 5 CKBARN Cc1cc(C)c2ccc3c(C)cc(C)c4ccc1c2c43 ZINC000072424477 567902397 /nfs/dbraw/zinc/90/23/97/567902397.db2.gz HRHHFPGFYOBEPE-UHFFFAOYSA-N 0 0 258.364 5.818 50 5 CKBARN COc1ccc(-c2cc3ccccc3c3ccccc32)cc1 ZINC000075270982 566940406 /nfs/dbraw/zinc/94/04/06/566940406.db2.gz LVWDWZVRJAUBQL-UHFFFAOYSA-N 0 0 284.358 5.669 50 5 CKBARN FC(F)(F)c1ccc2ccc3cccc4ccc1c2c34 ZINC000077011762 177147134 /nfs/dbraw/zinc/14/71/34/177147134.db2.gz YRRQUIYPXGNJKG-UHFFFAOYSA-N 0 0 270.253 5.603 50 5 CKBARN FC(F)c1ccc2ccc3cccc4ccc1c2c34 ZINC000077011774 177147307 /nfs/dbraw/zinc/14/73/07/177147307.db2.gz IYMSRSKFOPLGAV-UHFFFAOYSA-N 0 0 252.263 5.522 50 5 CKBARN c1cc2cc3c(cc2s1)sc1cc2sccc2cc13 ZINC000082048343 567906914 /nfs/dbraw/zinc/90/69/14/567906914.db2.gz HNDGEYCCZGRMTN-UHFFFAOYSA-N 0 0 296.441 6.484 50 5 CKBARN c1ccc(Nc2cc3ccccc3c3ccccc23)cc1 ZINC000086029458 179220633 /nfs/dbraw/zinc/22/06/33/179220633.db2.gz BWMWHPFEZIXUNP-UHFFFAOYSA-N 0 0 269.347 5.737 50 5 CKBARN Brc1ccc2[nH]c3ccc4ccccc4c3c2c1 ZINC000095093249 184942124 /nfs/dbraw/zinc/94/21/24/184942124.db2.gz YHAHNQXQOZYZLP-UHFFFAOYSA-N 0 0 296.167 5.237 50 5 CKBARN C(=C\c1cc2ccccc2c2ccccc12)\c1ccccc1 ZINC000097994602 527470565 /nfs/dbraw/zinc/47/05/65/527470565.db2.gz FYHMUDIBZQVMGU-PFONDFGASA-N 0 0 280.370 6.163 50 5 CKBARN Cc1ccc(/C=C\c2c3ccccc3cc3ccccc23)cc1 ZINC000097994604 230389235 /nfs/dbraw/zinc/38/92/35/230389235.db2.gz MOZNELUVCNFAPE-PFONDFGASA-N 0 0 294.397 6.472 50 5 CKBARN Cc1cc(-c2ccc(O)cc2)nc2ccc3ccccc3c12 ZINC000100566639 567913536 /nfs/dbraw/zinc/91/35/36/567913536.db2.gz OAMDITNAPVMNKI-UHFFFAOYSA-N 0 0 285.346 5.069 50 5 CKBARN c1ccc(-c2c3ccccc3[s+]c3ccccc32)cc1 ZINC000100631942 534478478 /nfs/dbraw/zinc/47/84/78/534478478.db2.gz FVILORHITBSBLX-UHFFFAOYSA-N 0 0 273.380 6.003 50 5 CKBARN Brc1ccc2oc3cc4ccccc4cc3c2c1 ZINC000219588692 570380745 /nfs/dbraw/zinc/38/07/45/570380745.db2.gz SXNOGSKQBHIZHE-UHFFFAOYSA-N 0 0 297.151 5.502 50 5 CKBARN c1ccc2c3c(ccc2c1)sc1cnc2cnccc2c13 ZINC000252536708 567099392 /nfs/dbraw/zinc/09/93/92/567099392.db2.gz JFRFCDLFPIOZQH-UHFFFAOYSA-N 0 0 286.359 5.151 50 5 CKBARN CCCC[C@H]1CC[C@H](c2ccc([N+](=O)[O-])cc2)CC1 ZINC000261494479 190039660 /nfs/dbraw/zinc/03/96/60/190039660.db2.gz YODZUROVEJSVMR-HDJSIYSDSA-N 0 0 261.365 5.059 50 5 CKBARN CC1=C=C=C=C=C(C)C=CC=C2C=CC=CC(=CC=C1)C2 ZINC000367614499 570271673 /nfs/dbraw/zinc/27/16/73/570271673.db2.gz GUEZHIWHTOQNTO-UHFFFAOYSA-N 0 0 270.375 5.438 50 5 CKBARN