smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1c2ccccc2occ1-c1ccccc1[O-] ZINC000000901543 560179796 /nfs/dbraw/zinc/17/97/96/560179796.db2.gz SZYDLZMCCKYZBP-UHFFFAOYSA-N -1 3 238.242 3.166 10 0 in-vitro BGAEHM Cc1cccc2oc(-c3ccc(N)cc3[O-])nc21 ZINC000001505063 179233089 /nfs/dbraw/zinc/23/30/89/179233089.db2.gz CPCZAFQRASEZNT-UHFFFAOYSA-N -1 3 240.262 3.091 10 0 BGAEHM CC(=O)c1cnc2oc3ccc([O-])cc3c2c1C ZINC000001662930 388586751 /nfs/dbraw/zinc/58/67/51/388586751.db2.gz XHGOKHHMIQTVED-UHFFFAOYSA-N -1 3 241.246 3.198 10 0 BGAEHM [O-]c1cc(Cl)cc2cc(Cl)cnc12 ZINC000001856931 183258537 /nfs/dbraw/zinc/25/85/37/183258537.db2.gz DJNGQNQUJOVZPN-UHFFFAOYSA-N -1 3 214.051 3.247 10 0 BGAEHM O=C1C[C@H](c2ccccc2)Oc2cccc([O-])c21 ZINC000002566056 560187959 /nfs/dbraw/zinc/18/79/59/560187959.db2.gz CRWQDRUCLPDWEK-CQSZACIVSA-N -1 3 240.258 3.099 10 0 biogenic,in-vitro BGAEHM Cc1cc(-c2noc3cc([O-])ccc32)ccc1O ZINC000003819168 368882446 /nfs/dbraw/zinc/88/24/46/368882446.db2.gz OQEKDDUAVUDQDZ-UHFFFAOYSA-N -1 3 241.246 3.214 10 0 BGAEHM [O-]c1cccc(/C=C/c2nc3ccccc3[nH]2)c1 ZINC000004256577 368910829 /nfs/dbraw/zinc/91/08/29/368910829.db2.gz XKPGTGMMTRFTEJ-CMDGGOBGSA-N -1 3 236.274 3.439 10 0 BGAEHM [O-]c1ccc(-c2ccc(O)cc2)c(Cl)c1 ZINC000004655049 560199550 /nfs/dbraw/zinc/19/95/50/560199550.db2.gz SDDOUBZCBHJDLO-UHFFFAOYSA-N -1 3 220.655 3.418 10 0 in-vitro BGAEHM [O-]c1cccnc1SCc1ccccc1 ZINC000005331684 183305014 /nfs/dbraw/zinc/30/50/14/183305014.db2.gz AWJZKOWFWWMQML-UHFFFAOYSA-N -1 3 217.293 3.080 10 0 BGAEHM CCc1cc2ccc(OC)cc2[n-]c1=S ZINC000005678095 342768388 /nfs/dbraw/zinc/76/83/88/342768388.db2.gz IEZSIYMAXVYLLM-UHFFFAOYSA-N -1 3 219.309 3.468 10 0 BGAEHM CCCCc1cc(OC)c2occc2c1[O-] ZINC000005831886 169017576 /nfs/dbraw/zinc/01/75/76/169017576.db2.gz VRBQCLCFBYTNPF-UHFFFAOYSA-N -1 3 220.268 3.490 10 0 BGAEHM [O-]c1ccccc1Sc1ccc(O)cc1 ZINC000005847672 342770656 /nfs/dbraw/zinc/77/06/56/342770656.db2.gz HHGJAYGHIYSKEE-UHFFFAOYSA-N -1 3 218.277 3.249 10 0 BGAEHM O=c1ccc2ccc(-c3ccc([O-])cc3)oc-2c1 ZINC000006093398 183001138 /nfs/dbraw/zinc/00/11/38/183001138.db2.gz DQKOJTJVZKIZLI-UHFFFAOYSA-N -1 3 238.242 3.117 10 0 BGAEHM Cc1cc2nc([N-]N=O)sc2cc1C ZINC000006522188 178301143 /nfs/dbraw/zinc/30/11/43/178301143.db2.gz BVKBYHNSEMNNCC-UHFFFAOYSA-N -1 3 207.258 3.006 10 0 BGAEHM [O-]c1ccc(Cl)c2c(Cl)ccnc12 ZINC000006525337 183272401 /nfs/dbraw/zinc/27/24/01/183272401.db2.gz PBAMBOGVKVVQCN-UHFFFAOYSA-N -1 3 214.051 3.247 10 0 BGAEHM [O-]c1ccc(Cl)c2ccc(Cl)nc12 ZINC000006536576 183272206 /nfs/dbraw/zinc/27/22/06/183272206.db2.gz QZWOMXOWXIOAOI-UHFFFAOYSA-N -1 3 214.051 3.247 10 0 BGAEHM Cc1cc([O-])c(Br)c(C)c1C ZINC000007023284 178193649 /nfs/dbraw/zinc/19/36/49/178193649.db2.gz ZEQODERAFRLPPW-UHFFFAOYSA-N -1 3 215.090 3.080 10 0 BGAEHM Cc1nc2ccc(Cl)cc2c(=S)[n-]1 ZINC000008535818 180091880 /nfs/dbraw/zinc/09/18/80/180091880.db2.gz XIYXGZWWBRDNGE-UHFFFAOYSA-N -1 3 210.689 3.254 10 0 BGAEHM COc1cccc2cc(C)c(C(C)=O)c([O-])c21 ZINC000013306812 175306518 /nfs/dbraw/zinc/30/65/18/175306518.db2.gz VSFUBAXYDFGXOP-UHFFFAOYSA-N -1 3 230.263 3.065 10 0 BGAEHM [O-]c1c[nH]c2ccc(Br)c(Cl)c12 ZINC000013544494 183254074 /nfs/dbraw/zinc/25/40/74/183254074.db2.gz AXCKOXONHIRKQP-UHFFFAOYSA-N -1 3 246.491 3.289 10 0 in-vitro BGAEHM O=c1c2ccccc2occ1-c1ccc([O-])cc1 ZINC000013555056 362724924 /nfs/dbraw/zinc/72/49/24/362724924.db2.gz BJDQPQWMJZEAPE-UHFFFAOYSA-N -1 3 238.242 3.166 10 0 BGAEHM Cc1cccc(C)c1NC(=O)c1ccc([O-])cc1 ZINC000013555769 179042621 /nfs/dbraw/zinc/04/26/21/179042621.db2.gz AFSOCTSNUFCJTG-UHFFFAOYSA-N -1 3 241.290 3.261 10 0 BGAEHM Cc1ccc(Oc2ccccc2)c([O-])c1 ZINC000013559002 384624575 /nfs/dbraw/zinc/62/45/75/384624575.db2.gz HUPPMDCSGSHZHI-UHFFFAOYSA-N -1 3 200.237 3.493 10 0 in-vitro BGAEHM COc1c2oc3ccccc3c2ccc1[O-] ZINC000013583257 343095999 /nfs/dbraw/zinc/09/59/99/343095999.db2.gz WCGNMNYNGJPZID-UHFFFAOYSA-N -1 3 214.220 3.300 10 0 BGAEHM O=C(NC1CCCCCCC1)c1ccc([O-])cc1 ZINC000019838512 182115457 /nfs/dbraw/zinc/11/54/57/182115457.db2.gz ZGIIQYFCRUBTKU-UHFFFAOYSA-N -1 3 247.338 3.235 10 0 BGAEHM Cc1cccc(C(=O)NC2CCC(C)CC2)c1[O-] ZINC000019839258 179014664 /nfs/dbraw/zinc/01/46/64/179014664.db2.gz OJIMYLRWSSJRKL-UHFFFAOYSA-N -1 3 247.338 3.009 10 0 BGAEHM O=C(Nc1cccc(Cl)c1)c1ccc([O-])cc1 ZINC000019839495 182368692 /nfs/dbraw/zinc/36/86/92/182368692.db2.gz LVZBHOGCLODELQ-UHFFFAOYSA-N -1 3 247.681 3.298 10 0 BGAEHM Cc1cc(C)cc(NC(=O)c2ccc([O-])cc2)c1 ZINC000019839813 177908634 /nfs/dbraw/zinc/90/86/34/177908634.db2.gz CFDHYGIHVOQIDQ-UHFFFAOYSA-N -1 3 241.290 3.261 10 0 BGAEHM Cc1cc(F)ccc1NC(=O)c1ccc([O-])cc1 ZINC000019840185 178089517 /nfs/dbraw/zinc/08/95/17/178089517.db2.gz HSELVMNSDKWQMK-UHFFFAOYSA-N -1 3 245.253 3.092 10 0 BGAEHM COc1ccc2cc([O-])cc(Cl)c2c1 ZINC000020390909 175224830 /nfs/dbraw/zinc/22/48/30/175224830.db2.gz HCKQMHPGZIKQNF-UHFFFAOYSA-N -1 3 208.644 3.207 10 0 BGAEHM [O-]c1cc2c(cc1Oc1ccccc1)OCC2 ZINC000025975078 183262880 /nfs/dbraw/zinc/26/28/80/183262880.db2.gz CFKFNPCVGWZCRQ-UHFFFAOYSA-N -1 3 228.247 3.119 10 0 BGAEHM Cc1ccc([O-])c2nc(-c3ccccc3)[nH]c21 ZINC000026276503 384586677 /nfs/dbraw/zinc/58/66/77/384586677.db2.gz ZBJAINSUEBFZFS-UHFFFAOYSA-N -1 3 224.263 3.244 10 0 BGAEHM Cc1ccc([O-])c2nc(Cc3ccccc3)[nH]c21 ZINC000026276508 178805282 /nfs/dbraw/zinc/80/52/82/178805282.db2.gz WDWFOAXVIPOWEZ-UHFFFAOYSA-N -1 3 238.290 3.168 10 0 BGAEHM O=c1[n-]c(C(F)(F)F)nc2cc(Cl)ccc12 ZINC000026771076 368320940 /nfs/dbraw/zinc/32/09/40/368320940.db2.gz NVHCXWZZBDUORJ-UHFFFAOYSA-N -1 3 248.591 3.008 10 0 BGAEHM CCOC(=O)CCc1ccc2ccccc2c1[O-] ZINC000027201166 170212289 /nfs/dbraw/zinc/21/22/89/170212289.db2.gz AQZBITOADVVNBT-UHFFFAOYSA-N -1 3 244.290 3.041 10 0 BGAEHM CCOC(=O)/C=C/c1ccc2ccccc2c1[O-] ZINC000027201173 187255035 /nfs/dbraw/zinc/25/50/35/187255035.db2.gz GKOQVDAGVTZSIE-MDZDMXLPSA-N -1 3 242.274 3.122 10 0 BGAEHM Nc1ccc(-c2nc3c(cccc3[O-])s2)cc1 ZINC000027416605 344247531 /nfs/dbraw/zinc/24/75/31/344247531.db2.gz GNXBPJNFPMYQLZ-UHFFFAOYSA-N -1 3 242.303 3.251 10 0 BGAEHM CC(=O)c1ccc2oc3ccc([O-])cc3c2c1 ZINC000028873339 166470526 /nfs/dbraw/zinc/47/05/26/166470526.db2.gz PYFVVRGWNYMJHN-UHFFFAOYSA-N -1 3 226.231 3.494 10 0 BGAEHM [O-]c1ccc(-c2ccc(CO)cc2)c(Cl)c1 ZINC000029412019 183161231 /nfs/dbraw/zinc/16/12/31/183161231.db2.gz ZSIUFUULUHVHHX-UHFFFAOYSA-N -1 3 234.682 3.205 10 0 BGAEHM CC(=O)Nc1ccc(-c2ccccc2)cc1[O-] ZINC000029476362 344657080 /nfs/dbraw/zinc/65/70/80/344657080.db2.gz USYQPRSFXFKSHI-UHFFFAOYSA-N -1 3 227.263 3.018 10 0 BGAEHM Cc1cc(C(=O)c2cccs2)cc(C)c1[O-] ZINC000029551087 383995809 /nfs/dbraw/zinc/99/58/09/383995809.db2.gz NWBATPAOQPYQNU-UHFFFAOYSA-N -1 3 232.304 3.302 10 0 BGAEHM [O-]c1ccc(Cl)cc1-c1ccc2c(c1)OCO2 ZINC000032003320 183271455 /nfs/dbraw/zinc/27/14/55/183271455.db2.gz IEDQBSYNMNRSNU-UHFFFAOYSA-N -1 3 248.665 3.441 10 0 BGAEHM COc1ccccc1Oc1ccccc1[O-] ZINC000032134687 175342879 /nfs/dbraw/zinc/34/28/79/175342879.db2.gz OHMCFTVLHBWELH-UHFFFAOYSA-N -1 3 216.236 3.193 10 0 biogenic,in-vitro BGAEHM [O-]c1ccc(-c2ccc(O)c(F)c2)cc1F ZINC000032153068 183264839 /nfs/dbraw/zinc/26/48/39/183264839.db2.gz OXGQXNQNMPUWNP-UHFFFAOYSA-N -1 3 222.190 3.043 10 0 BGAEHM [O-]c1c(F)ccc(F)c1OCc1ccccc1 ZINC000032240911 345739764 /nfs/dbraw/zinc/73/97/64/345739764.db2.gz VMBPOJYPPHTJSY-UHFFFAOYSA-N -1 3 236.217 3.249 10 0 BGAEHM Cc1cc(OCc2ccccc2)cc([O-])c1C=O ZINC000032241364 350157750 /nfs/dbraw/zinc/15/77/50/350157750.db2.gz UOBCZDODQRBPGI-UHFFFAOYSA-N -1 3 242.274 3.092 10 0 BGAEHM [O-]c1cc(C(F)(F)F)c(O)cc1C(F)(F)F ZINC000032298181 183257177 /nfs/dbraw/zinc/25/71/77/183257177.db2.gz VJCAQPWYUVNXII-UHFFFAOYSA-N -1 3 246.106 3.135 10 0 BGAEHM CCCCc1c/c(=N\[O-])oc2cc(OC)ccc12 ZINC000032500161 521260250 /nfs/dbraw/zinc/26/02/50/521260250.db2.gz GIOAVCZAQAXAPY-CCEZHUSRSA-N -1 3 247.294 3.074 10 0 BGAEHM Cc1cccnc1-c1cc([O-])ccc1Cl ZINC000032914783 179357567 /nfs/dbraw/zinc/35/75/67/179357567.db2.gz HIVGVSYKIREHMG-UHFFFAOYSA-N -1 3 219.671 3.416 10 0 BGAEHM Cc1ccnc(-c2cc([O-])ccc2Cl)c1 ZINC000032914787 385190973 /nfs/dbraw/zinc/19/09/73/385190973.db2.gz YTQMRMOPIANYPY-UHFFFAOYSA-N -1 3 219.671 3.416 10 0 BGAEHM Cc1ccc(-c2cc([O-])ccc2Cl)nc1 ZINC000032914790 178321178 /nfs/dbraw/zinc/32/11/78/178321178.db2.gz NQDFFISMUGKPCF-UHFFFAOYSA-N -1 3 219.671 3.416 10 0 BGAEHM Cc1cccc(-c2cc([O-])ccc2Cl)n1 ZINC000032914793 343244294 /nfs/dbraw/zinc/24/42/94/343244294.db2.gz GJOVSHYNLQJKPV-UHFFFAOYSA-N -1 3 219.671 3.416 10 0 BGAEHM O=c1nc2ccc(Cl)cc2c(C(F)(F)F)[n-]1 ZINC000034050436 183307844 /nfs/dbraw/zinc/30/78/44/183307844.db2.gz OHXYXUBOCTXVAU-UHFFFAOYSA-N -1 3 248.591 3.008 10 0 BGAEHM CC[C@@]1(c2cc([O-])cc(F)c2)CCO[C@H](C)C1 ZINC000034082421 345816458 /nfs/dbraw/zinc/81/64/58/345816458.db2.gz HSQWZNIMQXKRHN-QMTHXVAHSA-N -1 3 238.302 3.378 10 0 BGAEHM COc1ccc(OC)c2c(Cl)ccc([O-])c12 ZINC000034121913 175169732 /nfs/dbraw/zinc/16/97/32/175169732.db2.gz PGWQJCCNEVSKPO-UHFFFAOYSA-N -1 3 238.670 3.216 10 0 BGAEHM O=C(Nc1ccccc1[O-])Oc1ccccc1 ZINC000034140076 182379804 /nfs/dbraw/zinc/37/98/04/182379804.db2.gz DLZIZDMTRIUMCI-UHFFFAOYSA-N -1 3 229.235 3.003 10 0 BGAEHM [O-]c1cccc(N2CCCCC2)c1Cl ZINC000034152959 132312304 /nfs/dbraw/zinc/31/23/04/132312304.db2.gz CRRRXXSCNSRHMQ-UHFFFAOYSA-N -1 3 211.692 3.036 10 0 BGAEHM FC(F)(F)c1nc(-c2ccc(Cl)cc2)n[n-]1 ZINC000034184348 385272725 /nfs/dbraw/zinc/27/27/25/385272725.db2.gz BAYABIISFGLOJI-UHFFFAOYSA-N -1 3 247.607 3.144 10 0 BGAEHM Cc1cc(C(=O)Cc2ccccc2)cc(C)c1[O-] ZINC000034211410 355807404 /nfs/dbraw/zinc/80/74/04/355807404.db2.gz CLCQTJOMOHLPJA-UHFFFAOYSA-N -1 3 240.302 3.434 10 0 BGAEHM [O-]c1ccc(Cl)cc1[C@@H]1CCCCO1 ZINC000034213903 183273783 /nfs/dbraw/zinc/27/37/83/183273783.db2.gz DPRMAFGNOWVHTG-NSHDSACASA-N -1 3 212.676 3.287 10 0 BGAEHM [O-]c1ccc(Cl)cc1[C@H]1CCCCO1 ZINC000034213904 183274169 /nfs/dbraw/zinc/27/41/69/183274169.db2.gz DPRMAFGNOWVHTG-LLVKDONJSA-N -1 3 212.676 3.287 10 0 BGAEHM CCN(CC)C(=O)c1cc(C(C)(C)C)ccc1[O-] ZINC000034395938 345824566 /nfs/dbraw/zinc/82/45/66/345824566.db2.gz KINDQSAHRLPQMG-UHFFFAOYSA-N -1 3 249.354 3.172 10 0 BGAEHM [O-]C(Cl)=C(c1ccccc1)C(F)(F)F ZINC000034413097 345827842 /nfs/dbraw/zinc/82/78/42/345827842.db2.gz HLPRFTBLOBPJLF-SSDOTTSWSA-N -1 3 222.593 3.098 10 0 BGAEHM O=C1Nc2ccccc2Sc2ccc([O-])cc21 ZINC000034507445 345829893 /nfs/dbraw/zinc/82/98/93/345829893.db2.gz UBDYCVFYPOCVEY-UHFFFAOYSA-N -1 3 243.287 3.109 10 0 BGAEHM CC(C)(C)c1nc2cccc([O-])c2s1 ZINC000034520484 385285058 /nfs/dbraw/zinc/28/50/58/385285058.db2.gz LZZZLDYALWYBMV-UHFFFAOYSA-N -1 3 207.298 3.299 10 0 BGAEHM Cc1ccc(-c2cccc(C=O)c2[O-])cc1C ZINC000034564203 343275132 /nfs/dbraw/zinc/27/51/32/343275132.db2.gz FYCMTWIYPPCFMC-UHFFFAOYSA-N -1 3 226.275 3.489 10 0 BGAEHM O=Cc1cc(Oc2ccc(F)cc2)ccc1[O-] ZINC000034591638 345834407 /nfs/dbraw/zinc/83/44/07/345834407.db2.gz XFTUULPQUPGAPA-UHFFFAOYSA-N -1 3 232.210 3.136 10 0 BGAEHM [O-]C(=Cc1nc2ccccc2o1)c1cccs1 ZINC000034940218 182061827 /nfs/dbraw/zinc/06/18/27/182061827.db2.gz AJTMHHRMDFETGB-UHFFFAOYSA-N -1 3 243.287 3.315 10 0 BGAEHM Cc1occc1C([O-])=Cc1nc2ccccc2o1 ZINC000034940256 187257330 /nfs/dbraw/zinc/25/73/30/187257330.db2.gz IYUWTGWVOYGCCR-UHFFFAOYSA-N -1 3 241.246 3.155 10 0 BGAEHM [O-]C(=Cc1nc2ccccc2o1)c1ccsc1 ZINC000034940257 182061908 /nfs/dbraw/zinc/06/19/08/182061908.db2.gz DAEYEPOMOHALBC-UHFFFAOYSA-N -1 3 243.287 3.315 10 0 BGAEHM [O-]C(=Cc1nc2ccccc2s1)c1ccco1 ZINC000034940282 182061174 /nfs/dbraw/zinc/06/11/74/182061174.db2.gz KUUICDNGAAZVIU-UHFFFAOYSA-N -1 3 243.287 3.315 10 0 BGAEHM [O-]C(=Cc1nc2ccccc2s1)c1ccoc1 ZINC000034940300 182061356 /nfs/dbraw/zinc/06/13/56/182061356.db2.gz MWONIDFMNDZXQZ-UHFFFAOYSA-N -1 3 243.287 3.315 10 0 BGAEHM Cc1cc(Br)c(Cl)cc1[O-] ZINC000035287619 187258199 /nfs/dbraw/zinc/25/81/99/187258199.db2.gz KZESEJZODZKOMW-UHFFFAOYSA-N -1 3 221.481 3.117 10 0 BGAEHM [O-]c1coc2ccc(Oc3ccccc3)cc12 ZINC000035652487 343143104 /nfs/dbraw/zinc/14/31/04/343143104.db2.gz DRWISNSNEFMXOJ-UHFFFAOYSA-N -1 3 226.231 3.054 10 0 BGAEHM CCOC(=O)c1cc2sc(Cl)cc2[n-]1 ZINC000035962838 170294290 /nfs/dbraw/zinc/29/42/90/170294290.db2.gz ADPKBRQZJGXOFG-UHFFFAOYSA-N -1 3 229.688 3.060 10 0 BGAEHM Cc1nc(-c2ccccc2[O-])sc1C ZINC000036155371 384060959 /nfs/dbraw/zinc/06/09/59/384060959.db2.gz ODRJEZAGBIEJJA-UHFFFAOYSA-N -1 3 205.282 3.133 10 0 BGAEHM COc1cc(C=O)cc([O-])c1CC1=CCCCC1 ZINC000036449816 343002449 /nfs/dbraw/zinc/00/24/49/343002449.db2.gz WQZSOYLIVVIIHV-UHFFFAOYSA-N -1 3 246.306 3.256 10 0 BGAEHM Cc1ccc(-c2nc(C(C)(C)C)cc(=O)[n-]2)cc1 ZINC000036755106 178333117 /nfs/dbraw/zinc/33/31/17/178333117.db2.gz VZCVUUBFFUMZFV-UHFFFAOYSA-N -1 3 242.322 3.043 10 0 BGAEHM S=c1[n-]c(-c2cccc(Cl)c2Cl)n[nH]1 ZINC000036948349 385591911 /nfs/dbraw/zinc/59/19/11/385591911.db2.gz ZTDBEAJPNDOSCU-UHFFFAOYSA-N -1 3 246.122 3.067 10 0 BGAEHM S=c1[n-]nc(-c2c(Cl)cccc2Cl)[nH]1 ZINC000036948350 385591624 /nfs/dbraw/zinc/59/16/24/385591624.db2.gz CQPWBODSCCFCLC-UHFFFAOYSA-N -1 3 246.122 3.067 10 0 BGAEHM [O-]c1coc2c1cc(Cl)c1ccccc21 ZINC000037364078 348357142 /nfs/dbraw/zinc/35/71/42/348357142.db2.gz GQDKPGKJJOWQPS-UHFFFAOYSA-N -1 3 218.639 3.068 10 0 BGAEHM Fc1ccccc1[N-]c1nsnc1Cl ZINC000037372145 181014624 /nfs/dbraw/zinc/01/46/24/181014624.db2.gz RCALSHLMFNROOS-UHFFFAOYSA-N -1 3 229.667 3.074 10 0 BGAEHM Fc1ccc([N-]c2nsnc2Cl)c(F)c1 ZINC000037372149 348356178 /nfs/dbraw/zinc/35/61/78/348356178.db2.gz GBYMAJJRSXXPRS-UHFFFAOYSA-N -1 3 247.657 3.213 10 0 BGAEHM O=Cc1cc(Cc2ccc(Cl)cc2)ccc1[O-] ZINC000037637331 383991185 /nfs/dbraw/zinc/99/11/85/383991185.db2.gz KJOROGVQSCADFH-UHFFFAOYSA-N -1 3 246.693 3.449 10 0 BGAEHM O=C(NCCC1CCCCC1)c1ccc([O-])cc1 ZINC000037742180 182157809 /nfs/dbraw/zinc/15/78/09/182157809.db2.gz TWLGJHOYGATEMC-UHFFFAOYSA-N -1 3 247.338 3.092 10 0 BGAEHM CSCc1cc(Cl)cc(C(C)=O)c1[O-] ZINC000038064016 343368286 /nfs/dbraw/zinc/36/82/86/343368286.db2.gz XWVBKIORHQEVDC-UHFFFAOYSA-N -1 3 230.716 3.111 10 0 BGAEHM [O-]c1ccccc1Oc1nc2ccccc2o1 ZINC000038074713 183304208 /nfs/dbraw/zinc/30/42/08/183304208.db2.gz BRTBEJXASJPQAO-UHFFFAOYSA-N -1 3 227.219 3.326 10 0 BGAEHM CC(C)(C)c1cc(Cl)cc(C=O)c1[O-] ZINC000038586586 358170223 /nfs/dbraw/zinc/17/02/23/358170223.db2.gz KELFIKAKKMRRNM-UHFFFAOYSA-N -1 3 212.676 3.156 10 0 BGAEHM COc1ccc2cc(Cl)c(OC)c([O-])c2c1 ZINC000039020407 175224572 /nfs/dbraw/zinc/22/45/72/175224572.db2.gz ZAFGJIWQEMHTEV-UHFFFAOYSA-N -1 3 238.670 3.216 10 0 BGAEHM [O-]c1coc2cc(Oc3ccccc3)ccc12 ZINC000039040522 347174114 /nfs/dbraw/zinc/17/41/14/347174114.db2.gz GXDJQMGTUDJFFO-UHFFFAOYSA-N -1 3 226.231 3.054 10 0 BGAEHM [O-]c1cc(O)c(-c2ccccc2)cc1Cl ZINC000039119122 188290521 /nfs/dbraw/zinc/29/05/21/188290521.db2.gz VWSWELJZGSVFKL-UHFFFAOYSA-N -1 3 220.655 3.418 10 0 BGAEHM [O-]c1cc(-c2ccccc2)c(O)cc1Cl ZINC000039119151 183254587 /nfs/dbraw/zinc/25/45/87/183254587.db2.gz SIPINJGBITULQM-UHFFFAOYSA-N -1 3 220.655 3.418 10 0 BGAEHM [O-]c1c(Cl)cc(O)cc1-c1ccccc1 ZINC000039119153 183256584 /nfs/dbraw/zinc/25/65/84/183256584.db2.gz QPFACSRZLHHTIX-UHFFFAOYSA-N -1 3 220.655 3.418 10 0 BGAEHM CC(C)(C)c1cccc(Br)c1[O-] ZINC000039208513 384109233 /nfs/dbraw/zinc/10/92/33/384109233.db2.gz AXYXIQJROSLHJZ-UHFFFAOYSA-N -1 3 229.117 3.452 10 0 BGAEHM O=Cc1cccc(C2CCCCC2)c1[O-] ZINC000039250186 358224559 /nfs/dbraw/zinc/22/45/59/358224559.db2.gz BHCSMURKCUUBKT-UHFFFAOYSA-N -1 3 204.269 3.252 10 0 BGAEHM S=c1nc[n-]c2c3ccccc3sc21 ZINC000039253970 187263379 /nfs/dbraw/zinc/26/33/79/187263379.db2.gz CKNIEOITYRQFSA-UHFFFAOYSA-N -1 3 218.306 3.133 10 0 BGAEHM COc1cc([O-])c(Cl)cc1C(C)(C)C ZINC000039259367 372920453 /nfs/dbraw/zinc/92/04/53/372920453.db2.gz MEPLZFDVWVPBCJ-UHFFFAOYSA-N -1 3 214.692 3.352 10 0 BGAEHM CC(=O)c1ccc([O-])c(OCc2ccccc2)c1 ZINC000039283373 188290872 /nfs/dbraw/zinc/29/08/72/188290872.db2.gz GSOIYBSAFWCWJT-UHFFFAOYSA-N -1 3 242.274 3.174 10 0 BGAEHM CCOc1c([O-])cc(Cl)cc1Cl ZINC000039335942 372947349 /nfs/dbraw/zinc/94/73/49/372947349.db2.gz VBKJZTGQDQHOCK-UHFFFAOYSA-N -1 3 207.056 3.098 10 0 BGAEHM CSc1cc(C(C)(C)C)cc(C=O)c1[O-] ZINC000039394559 343389666 /nfs/dbraw/zinc/38/96/66/343389666.db2.gz SBYDALDMLSBLMU-UHFFFAOYSA-N -1 3 224.325 3.224 10 0 BGAEHM Cc1ccc(Oc2ccccc2[O-])cc1 ZINC000039437758 372972194 /nfs/dbraw/zinc/97/21/94/372972194.db2.gz NSDLXXGJWFQASN-UHFFFAOYSA-N -1 3 200.237 3.493 10 0 BGAEHM CCCCCc1cc([O-])c2c(c1)O[C@H](C)CC2=O ZINC000039597103 347191857 /nfs/dbraw/zinc/19/18/57/347191857.db2.gz SFTRQPJQTMKBFB-SNVBAGLBSA-N -1 3 248.322 3.479 10 0 BGAEHM CCCCCc1cc([O-])c2c(c1)O[C@@H](C)CC2=O ZINC000039597105 347191223 /nfs/dbraw/zinc/19/12/23/347191223.db2.gz SFTRQPJQTMKBFB-JTQLQIEISA-N -1 3 248.322 3.479 10 0 BGAEHM [O-]c1ccccc1Oc1cnc2ccccc2n1 ZINC000039602815 183304235 /nfs/dbraw/zinc/30/42/35/183304235.db2.gz CGUXGNBXUPVTPJ-UHFFFAOYSA-N -1 3 238.246 3.128 10 0 BGAEHM [O-]c1ccc(-c2nc(-c3ccccc3)no2)cc1 ZINC000039762360 183263892 /nfs/dbraw/zinc/26/38/92/183263892.db2.gz CBRHFQAIXBFVIF-UHFFFAOYSA-N -1 3 238.246 3.109 10 0 BGAEHM S=C1CCc2cc(-c3cccnc3)ccc2[N-]1 ZINC000040380214 183312716 /nfs/dbraw/zinc/31/27/16/183312716.db2.gz BBIRVEDVKRWBOZ-UHFFFAOYSA-N -1 3 240.331 3.434 10 0 in-vivo BGAEHM C/C=C/CCC(=O)c1cc(C)c([O-])c(C)c1O ZINC000040866156 187393910 /nfs/dbraw/zinc/39/39/10/187393910.db2.gz QQBOFNUXGPKLIK-SNAWJCMRSA-N -1 3 234.295 3.254 10 0 BGAEHM Cc1ccc(NC(=O)OC(C)(C)C)c([O-])c1 ZINC000040887353 343410747 /nfs/dbraw/zinc/41/07/47/343410747.db2.gz KVIREUWUDYUECY-UHFFFAOYSA-N -1 3 223.272 3.048 10 0 BGAEHM O=c1oc2ccc([O-])cc2cc1-c1ccccc1 ZINC000040899821 187428743 /nfs/dbraw/zinc/42/87/43/187428743.db2.gz CYKDIFJDBMRWNV-UHFFFAOYSA-N -1 3 238.242 3.166 10 0 BGAEHM O=Cc1c(Cl)n[n-]c1-c1ccccc1Cl ZINC000041166499 388432279 /nfs/dbraw/zinc/43/22/79/388432279.db2.gz PMTOYVKZGKGHHH-UHFFFAOYSA-N -1 3 241.077 3.196 10 0 BGAEHM Cc1cc(C(=O)c2ccccc2C)ccc1[O-] ZINC000041247118 490175790 /nfs/dbraw/zinc/17/57/90/490175790.db2.gz KRZZANHKOVCHLF-UHFFFAOYSA-N -1 3 226.275 3.240 10 0 BGAEHM S=c1ccc(-c2ccc3c(c2)CCC3)n[n-]1 ZINC000041250012 183314509 /nfs/dbraw/zinc/31/45/09/183314509.db2.gz TZPYEWZJRNXAAB-UHFFFAOYSA-N -1 3 228.320 3.295 10 0 BGAEHM COc1ccc(C)cc1-c1ccc(=S)[n-]n1 ZINC000041258986 175071566 /nfs/dbraw/zinc/07/15/66/175071566.db2.gz CRUXZTJTCHWLAN-UHFFFAOYSA-N -1 3 232.308 3.123 10 0 BGAEHM Cc1cc(Cl)c2[n-]cc(Cl)c(=O)c2c1 ZINC000041702195 178061472 /nfs/dbraw/zinc/06/14/72/178061472.db2.gz ZGYMJNWXEPVNKD-UHFFFAOYSA-N -1 3 228.078 3.143 10 0 BGAEHM CC(C)CNc1c(C(=O)[O-])cnc2ccccc21 ZINC000041718980 167015742 /nfs/dbraw/zinc/01/57/42/167015742.db2.gz CCMNJYRXMDRNEV-UHFFFAOYSA-N -1 3 244.294 3.001 10 0 BGAEHM CCC1CCC(NC(=O)c2ccccc2[O-])CC1 ZINC000042239095 322837337 /nfs/dbraw/zinc/83/73/37/322837337.db2.gz IGBTZKDBUCAXJX-UHFFFAOYSA-N -1 3 247.338 3.091 10 0 BGAEHM CN(CC1CCCCC1)C(=O)c1ccc([O-])cc1 ZINC000042495494 172659865 /nfs/dbraw/zinc/65/98/65/172659865.db2.gz YOINQNYATJSANO-UHFFFAOYSA-N -1 3 247.338 3.045 10 0 BGAEHM C[C@@H]1CCC[C@H](N(C)C(=O)c2ccc([O-])cc2)C1 ZINC000042495505 176140167 /nfs/dbraw/zinc/14/01/67/176140167.db2.gz PEGWWUBINHNDRM-YPMHNXCESA-N -1 3 247.338 3.043 10 0 BGAEHM C[C@H]1CCC[C@H](N(C)C(=O)c2ccc([O-])cc2)C1 ZINC000042495506 177134163 /nfs/dbraw/zinc/13/41/63/177134163.db2.gz PEGWWUBINHNDRM-AAEUAGOBSA-N -1 3 247.338 3.043 10 0 BGAEHM C[C@@H]1CCC[C@@H](N(C)C(=O)c2ccc([O-])cc2)C1 ZINC000042495508 176120345 /nfs/dbraw/zinc/12/03/45/176120345.db2.gz PEGWWUBINHNDRM-DGCLKSJQSA-N -1 3 247.338 3.043 10 0 BGAEHM C[C@H]1CCC[C@@H](N(C)C(=O)c2ccc([O-])cc2)C1 ZINC000042495510 177120862 /nfs/dbraw/zinc/12/08/62/177120862.db2.gz PEGWWUBINHNDRM-WCQYABFASA-N -1 3 247.338 3.043 10 0 BGAEHM CC[C@H]1CCCC[C@@H]1NC(=O)c1ccc([O-])cc1 ZINC000042582574 171609703 /nfs/dbraw/zinc/60/97/03/171609703.db2.gz BNJGCHJDNZLXDO-FZMZJTMJSA-N -1 3 247.338 3.091 10 0 BGAEHM CCC1CCC(NC(=O)c2cccc([O-])c2)CC1 ZINC000042582604 358527724 /nfs/dbraw/zinc/52/77/24/358527724.db2.gz LSOWYVIHPYUBDD-UHFFFAOYSA-N -1 3 247.338 3.091 10 0 BGAEHM C[C@@H]1CCCC[C@@H]1N(C)C(=O)c1ccc([O-])cc1 ZINC000042610603 176077332 /nfs/dbraw/zinc/07/73/32/176077332.db2.gz ZAPHMZKVGQOTBP-RISCZKNCSA-N -1 3 247.338 3.043 10 0 BGAEHM C[C@H]1CCCC[C@@H]1N(C)C(=O)c1ccc([O-])cc1 ZINC000042610604 177080915 /nfs/dbraw/zinc/08/09/15/177080915.db2.gz ZAPHMZKVGQOTBP-FZMZJTMJSA-N -1 3 247.338 3.043 10 0 BGAEHM C[C@@H]1CCCC[C@H]1N(C)C(=O)c1ccc([O-])cc1 ZINC000042610605 176085783 /nfs/dbraw/zinc/08/57/83/176085783.db2.gz ZAPHMZKVGQOTBP-BXUZGUMPSA-N -1 3 247.338 3.043 10 0 BGAEHM C[C@H]1CCCC[C@H]1N(C)C(=O)c1ccc([O-])cc1 ZINC000042610606 177087497 /nfs/dbraw/zinc/08/74/97/177087497.db2.gz ZAPHMZKVGQOTBP-SMDDNHRTSA-N -1 3 247.338 3.043 10 0 BGAEHM Cc1c([O-])cc(Cl)cc1Br ZINC000043220636 342791207 /nfs/dbraw/zinc/79/12/07/342791207.db2.gz SZTOIROWIFCPRY-UHFFFAOYSA-N -1 3 221.481 3.117 10 0 BGAEHM CC[C@@H](C)c1cccc2c([O-])c(C)oc21 ZINC000043633196 343631950 /nfs/dbraw/zinc/63/19/50/343631950.db2.gz KGVCJOJCNMXYRG-BDAKNGLRSA-N -1 3 204.269 3.164 10 0 BGAEHM CC[C@H](C)c1cccc2c([O-])c(C)oc21 ZINC000043633198 343632218 /nfs/dbraw/zinc/63/22/18/343632218.db2.gz KGVCJOJCNMXYRG-IUCAKERBSA-N -1 3 204.269 3.164 10 0 BGAEHM Cc1oc2c(c1[O-])c(C)ccc2C(C)C ZINC000043633236 343631960 /nfs/dbraw/zinc/63/19/60/343631960.db2.gz YTZWQWGMFAFHHD-SECBINFHSA-N -1 3 204.269 3.082 10 0 BGAEHM CCCCc1nc2cccc([O-])c2s1 ZINC000045236738 169027169 /nfs/dbraw/zinc/02/71/69/169027169.db2.gz HVCPLUZHUIOHCB-UHFFFAOYSA-N -1 3 207.298 3.345 10 0 BGAEHM Cc1cc2cc([O-])cc3oc(C)cc(n1)c23 ZINC000045358090 178295466 /nfs/dbraw/zinc/29/54/66/178295466.db2.gz PEFIRMBVFBVVGZ-UHFFFAOYSA-N -1 3 213.236 3.303 10 0 in-vitro BGAEHM [O-]c1ccc(-c2nc(-c3cccs3)no2)cc1 ZINC000045894276 183263854 /nfs/dbraw/zinc/26/38/54/183263854.db2.gz GCYJDMBLQPNCBL-UHFFFAOYSA-N -1 3 244.275 3.171 10 0 BGAEHM [O-]c1cc(F)ccc1-c1cccc(F)c1 ZINC000047204473 342901536 /nfs/dbraw/zinc/90/15/36/342901536.db2.gz FGQFBRWNBBSFJT-UHFFFAOYSA-N -1 3 206.191 3.337 10 0 BGAEHM [O-]c1cc(F)cc(-c2ccccc2F)c1 ZINC000047204483 183258086 /nfs/dbraw/zinc/25/80/86/183258086.db2.gz JWLRXHGSMFOAOS-UHFFFAOYSA-N -1 3 206.191 3.337 10 0 BGAEHM [O-]c1cc(F)cc(-c2cccc(F)c2)c1 ZINC000047204484 183258312 /nfs/dbraw/zinc/25/83/12/183258312.db2.gz JDMSQIXRBQCCES-UHFFFAOYSA-N -1 3 206.191 3.337 10 0 BGAEHM [O-]c1cc(F)cc(-c2ccc(F)cc2)c1 ZINC000047204485 183258166 /nfs/dbraw/zinc/25/81/66/183258166.db2.gz HQYMWPRTZRNUCQ-UHFFFAOYSA-N -1 3 206.191 3.337 10 0 BGAEHM [O-]c1ccc(-c2ccc(F)cc2)cc1F ZINC000047204488 183264834 /nfs/dbraw/zinc/26/48/34/183264834.db2.gz FFWWGEFPDLIWEG-UHFFFAOYSA-N -1 3 206.191 3.337 10 0 BGAEHM [O-]c1ccc(-c2ccccc2F)c(F)c1 ZINC000047204489 183263998 /nfs/dbraw/zinc/26/39/98/183263998.db2.gz JRSUMHQJITXQEF-UHFFFAOYSA-N -1 3 206.191 3.337 10 0 BGAEHM [O-]c1cc(-c2ccccc2F)ccc1F ZINC000047204492 183256885 /nfs/dbraw/zinc/25/68/85/183256885.db2.gz YHGGIBYOGGRCCH-UHFFFAOYSA-N -1 3 206.191 3.337 10 0 BGAEHM [O-]c1cc(-c2cccc(F)c2)ccc1F ZINC000047204493 183254499 /nfs/dbraw/zinc/25/44/99/183254499.db2.gz XBKVAMKTKDEXSV-UHFFFAOYSA-N -1 3 206.191 3.337 10 0 BGAEHM [O-]c1cc(-c2ccc(F)cc2)ccc1F ZINC000047204494 183255121 /nfs/dbraw/zinc/25/51/21/183255121.db2.gz ITLWVBJAYFYVJE-UHFFFAOYSA-N -1 3 206.191 3.337 10 0 BGAEHM [O-]c1ccc(Cl)cc1-c1ccncc1 ZINC000047216513 183271979 /nfs/dbraw/zinc/27/19/79/183271979.db2.gz UNLPFKLFDKKHNN-UHFFFAOYSA-N -1 3 205.644 3.108 10 0 BGAEHM [O-]c1cc(Cl)ccc1-c1cccnc1 ZINC000047216515 183259197 /nfs/dbraw/zinc/25/91/97/183259197.db2.gz XAZUNHGVVGZSEQ-UHFFFAOYSA-N -1 3 205.644 3.108 10 0 BGAEHM [O-]c1cc(Cl)ccc1-c1ccncc1 ZINC000047216517 183258186 /nfs/dbraw/zinc/25/81/86/183258186.db2.gz YRCNVYKCEFJWJL-UHFFFAOYSA-N -1 3 205.644 3.108 10 0 BGAEHM [O-]c1ccc(Cl)c(-c2cccnc2)c1 ZINC000047216519 183271983 /nfs/dbraw/zinc/27/19/83/183271983.db2.gz KCMFCLDPKQTXQR-UHFFFAOYSA-N -1 3 205.644 3.108 10 0 BGAEHM [O-]c1ccc(Cl)c(-c2ccncc2)c1 ZINC000047216521 183272234 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BGAEHM Cc1nc(C2CC(CC(C)C)C2)cc(=O)[n-]1 ZINC000606303822 372093316 /nfs/dbraw/zinc/09/33/16/372093316.db2.gz WPFCOQWXQSFYHG-UHFFFAOYSA-N -1 3 220.316 3.030 10 0 BGAEHM CCc1nc(C2CC(CC(C)C)C2)cc(=O)[n-]1 ZINC000606303867 372093356 /nfs/dbraw/zinc/09/33/56/372093356.db2.gz XUPGWYPJQDJOGI-UHFFFAOYSA-N -1 3 234.343 3.284 10 0 BGAEHM [O-]c1cc(OC(F)(F)F)ccc1C(F)(F)F ZINC000616580796 349260533 /nfs/dbraw/zinc/26/05/33/349260533.db2.gz GFGJKFFTTGJVCY-UHFFFAOYSA-N -1 3 246.106 3.310 10 0 BGAEHM [O-]c1cc(OC(F)(F)F)cc(C(F)(F)F)c1 ZINC000616580889 349262609 /nfs/dbraw/zinc/26/26/09/349262609.db2.gz KMSYPZSXVRLBMD-UHFFFAOYSA-N -1 3 246.106 3.310 10 0 BGAEHM [O-]c1c(OC(F)(F)F)cccc1C(F)(F)F ZINC000616581053 349261068 /nfs/dbraw/zinc/26/10/68/349261068.db2.gz PRGQPUMVTKNNMV-UHFFFAOYSA-N -1 3 246.106 3.310 10 0 BGAEHM CC1CC(C(=O)Nc2ccc([O-])cc2Cl)C1 ZINC000616941127 347510924 /nfs/dbraw/zinc/51/09/24/347510924.db2.gz SBHCZSFKZICHLJ-UHFFFAOYSA-N -1 3 239.702 3.030 10 0 BGAEHM CCCc1cc(=O)c2c([n-]1)onc2C(C)C ZINC000669384040 538013556 /nfs/dbraw/zinc/01/35/56/538013556.db2.gz MPOPBGJMSYPUHV-UHFFFAOYSA-N -1 3 220.272 3.004 10 0 BGAEHM CCC(CC)c1noc2[n-]c(C)cc(=O)c21 ZINC000669384158 541437776 /nfs/dbraw/zinc/43/77/76/541437776.db2.gz PEPVYJCSDITOLN-UHFFFAOYSA-N -1 3 220.272 3.140 10 0 BGAEHM CC(C)c1noc2[n-]c(C(C)C)cc(=O)c21 ZINC000669384254 541437684 /nfs/dbraw/zinc/43/76/84/541437684.db2.gz RBBFUTFEBWFWAC-UHFFFAOYSA-N -1 3 220.272 3.175 10 0 BGAEHM CCCc1noc2[n-]c(C(C)C)cc(=O)c12 ZINC000669384510 538017298 /nfs/dbraw/zinc/01/72/98/538017298.db2.gz XJBGCDABTZCECF-UHFFFAOYSA-N -1 3 220.272 3.004 10 0 BGAEHM [O-]c1cc2cc(F)ccc2nc1C(F)F ZINC000685962974 538909613 /nfs/dbraw/zinc/90/96/13/538909613.db2.gz CLCXGURGZBDWTK-UHFFFAOYSA-N -1 3 213.158 3.017 10 0 BGAEHM Cc1cccc2cc([O-])c(C(F)(F)F)nc12 ZINC000685962982 538909598 /nfs/dbraw/zinc/90/95/98/538909598.db2.gz CPWRGWMXAWDQCJ-UHFFFAOYSA-N -1 3 227.185 3.268 10 0 BGAEHM CCc1ccc2nc(C(F)F)c([O-])cc2c1 ZINC000685963258 538908397 /nfs/dbraw/zinc/90/83/97/538908397.db2.gz KEBUEFHXAHWPCN-UHFFFAOYSA-N -1 3 223.222 3.440 10 0 BGAEHM CCc1cccc2cc([O-])c(C(F)F)nc21 ZINC000685963353 538912183 /nfs/dbraw/zinc/91/21/83/538912183.db2.gz MMGCMTLDYYAQNE-UHFFFAOYSA-N -1 3 223.222 3.440 10 0 BGAEHM [O-]c1cc2ccc(F)cc2nc1C(F)F ZINC000685963422 538912823 /nfs/dbraw/zinc/91/28/23/538912823.db2.gz NYXWDCYMLKVUSV-UHFFFAOYSA-N -1 3 213.158 3.017 10 0 BGAEHM Cc1ccc2nc(C(F)F)c([O-])cc2c1 ZINC000685963536 537945825 /nfs/dbraw/zinc/94/58/25/537945825.db2.gz ROYKYYHTHDBODH-UHFFFAOYSA-N -1 3 209.195 3.186 10 0 BGAEHM Cc1cccc2cc([O-])c(C(F)F)nc12 ZINC000685963638 538910590 /nfs/dbraw/zinc/91/05/90/538910590.db2.gz USFVOGCYVCXPTN-UHFFFAOYSA-N -1 3 209.195 3.186 10 0 BGAEHM Cc1ccc2nc(C(F)(F)F)c([O-])cc2c1 ZINC000685963837 538910781 /nfs/dbraw/zinc/91/07/81/538910781.db2.gz YEGPSCKMRVAGOD-UHFFFAOYSA-N -1 3 227.185 3.268 10 0 BGAEHM [O-]c1c(F)cc(F)cc1/C=C/Br ZINC000685963895 538910819 /nfs/dbraw/zinc/91/08/19/538910819.db2.gz HZSGEDVPMHYCFO-OWOJBTEDSA-N -1 3 235.027 3.036 10 0 BGAEHM Cc1cc2nc(CC(C)C)nn2c([O-])c1C(C)C ZINC000725242922 537989629 /nfs/dbraw/zinc/98/96/29/537989629.db2.gz AGLKSHQSZFZHEJ-UHFFFAOYSA-N -1 3 247.342 3.065 10 0 BGAEHM Cc1cc2nc(C(C)(C)C)nn2c([O-])c1C(C)C ZINC000725242985 537989922 /nfs/dbraw/zinc/98/99/22/537989922.db2.gz DNFMFOYSLZSSGZ-UHFFFAOYSA-N -1 3 247.342 3.164 10 0 BGAEHM Cc1cc2nc(C3CCC3)nn2c([O-])c1C(C)C ZINC000725242993 537988956 /nfs/dbraw/zinc/98/89/56/537988956.db2.gz FABZNKKJSZAHJT-UHFFFAOYSA-N -1 3 245.326 3.134 10 0 BGAEHM CC[C@@H](C)c1nc2cc(C)c(C(C)C)c([O-])n2n1 ZINC000725243249 537992175 /nfs/dbraw/zinc/99/21/75/537992175.db2.gz SJHFDFVHDBZEQL-SECBINFHSA-N -1 3 247.342 3.380 10 0 BGAEHM CC[C@H](C)c1nc2cc(C)c(C(C)C)c([O-])n2n1 ZINC000725243250 537992084 /nfs/dbraw/zinc/99/20/84/537992084.db2.gz SJHFDFVHDBZEQL-VIFPVBQESA-N -1 3 247.342 3.380 10 0 BGAEHM CCc1noc2[n-]c(C3CCCC3)cc(=O)c12 ZINC000725255691 538053628 /nfs/dbraw/zinc/05/36/28/538053628.db2.gz IVLFJPRCUDHFGU-UHFFFAOYSA-N -1 3 232.283 3.148 10 0 BGAEHM S=c1[n-]c(CCCc2ccccc2)co1 ZINC000725256047 541332820 /nfs/dbraw/zinc/33/28/20/541332820.db2.gz SHRPGGYSXXJKSJ-UHFFFAOYSA-N -1 3 219.309 3.139 10 0 BGAEHM CCOc1ccc2nc(C(F)F)c([O-])cc2c1 ZINC000725267389 538098441 /nfs/dbraw/zinc/09/84/41/538098441.db2.gz CMHLEHCYNUJMRW-UHFFFAOYSA-N -1 3 239.221 3.277 10 0 BGAEHM CCc1ccc2nc(C(C)(C)OC)c([O-])cc2c1 ZINC000725267473 538098490 /nfs/dbraw/zinc/09/84/90/538098490.db2.gz JSEJZOUAFHPMCK-UHFFFAOYSA-N -1 3 245.322 3.384 10 0 BGAEHM CCc1cccc2cc([O-])c(C(C)(C)OC)nc21 ZINC000725267655 538098062 /nfs/dbraw/zinc/09/80/62/538098062.db2.gz PVJOWLSMXVHKIA-UHFFFAOYSA-N -1 3 245.322 3.384 10 0 BGAEHM COC(C)(C)c1nc2ccc(C)cc2cc1[O-] ZINC000725267731 538098866 /nfs/dbraw/zinc/09/88/66/538098866.db2.gz UODACCOTKFUCDC-UHFFFAOYSA-N -1 3 231.295 3.130 10 0 BGAEHM COC(C)(C)c1nc2c(C)cccc2cc1[O-] ZINC000725267776 538098788 /nfs/dbraw/zinc/09/87/88/538098788.db2.gz XHOWIOYENHBZGE-UHFFFAOYSA-N -1 3 231.295 3.130 10 0 BGAEHM CC(C)(C)[C@@H](N)c1cc(Cl)c([O-])cc1F ZINC000757133790 586426963 /nfs/dbraw/zinc/42/69/63/586426963.db2.gz XSDTXKFRWOPEJU-JTQLQIEISA-N -1 3 231.698 3.231 10 0 BGAEHM CC(C)(C)[C@H](N)c1cc(Cl)c([O-])cc1F ZINC000757133797 582510338 /nfs/dbraw/zinc/51/03/38/582510338.db2.gz XSDTXKFRWOPEJU-SNVBAGLBSA-N -1 3 231.698 3.231 10 0 BGAEHM CCc1oc2ccc(C(F)(F)F)cc2c1[O-] ZINC000757175885 586432897 /nfs/dbraw/zinc/43/28/97/586432897.db2.gz NVTAPJQGOBICBH-MRVPVSSYSA-N -1 3 230.185 3.059 10 0 BGAEHM CCc1oc2ccc(C(F)(F)F)cc2c1[O-] ZINC000757175888 586433215 /nfs/dbraw/zinc/43/32/15/586433215.db2.gz NVTAPJQGOBICBH-QMMMGPOBSA-N -1 3 230.185 3.059 10 0 BGAEHM