smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(-c2c[nH]c(-c3ccncc3)n2)cc1 ZINC000216624830 178329090 /nfs/dbraw/zinc/32/90/90/178329090.db2.gz YSXWKEZCKKWFCR-UHFFFAOYSA-N 0 0 235.290 3.447 40 70 BGIBRN COc1cccc(-c2c[nH]c(-c3ccco3)n2)c1 ZINC000216626748 175235217 /nfs/dbraw/zinc/23/52/17/175235217.db2.gz GERPHWOPMGABEV-UHFFFAOYSA-N 0 0 240.262 3.345 40 70 BGIBRN COc1ccc(-c2c[nH]c(-c3ccco3)n2)cc1 ZINC000216626816 175035875 /nfs/dbraw/zinc/03/58/75/175035875.db2.gz QJADMCSMFPULKG-UHFFFAOYSA-N 0 0 240.262 3.345 40 70 BGIBRN COc1ccccc1-c1c[nH]c(-c2ccco2)n1 ZINC000216626882 175309685 /nfs/dbraw/zinc/30/96/85/175309685.db2.gz FYLBPXOCCKTIKT-UHFFFAOYSA-N 0 0 240.262 3.345 40 70 BGIBRN Cc1nc(-c2nc(-c3ccc(C)cc3)c[nH]2)co1 ZINC000216627220 178329235 /nfs/dbraw/zinc/32/92/35/178329235.db2.gz ZPZZWKAVKCTDSI-UHFFFAOYSA-N 0 0 239.278 3.349 40 70 BGIBRN Cc1nc(-c2nc(-c3ccccc3F)c[nH]2)co1 ZINC000216627417 385870110 /nfs/dbraw/zinc/87/01/10/385870110.db2.gz PBYYXZMCHKRFGG-UHFFFAOYSA-N 0 0 243.241 3.179 40 70 BGIBRN Cc1nc(-c2nc(-c3ccc(F)cc3)c[nH]2)co1 ZINC000216627480 385870135 /nfs/dbraw/zinc/87/01/35/385870135.db2.gz AMWHVZMPSULFOE-UHFFFAOYSA-N 0 0 243.241 3.179 40 70 BGIBRN Cc1cccc(-c2nc(-c3cccnc3)c[nH]2)c1 ZINC000216627949 385870139 /nfs/dbraw/zinc/87/01/39/385870139.db2.gz NIBIQDUSYIIEIL-UHFFFAOYSA-N 0 0 235.290 3.447 40 70 BGIBRN Cc1ccc(-c2nc(-c3cccnc3)c[nH]2)cc1 ZINC000216628026 178338696 /nfs/dbraw/zinc/33/86/96/178338696.db2.gz BSKFNXLQUQGWQA-UHFFFAOYSA-N 0 0 235.290 3.447 40 70 BGIBRN Cc1ccccc1Cn1ccc(-c2ccco2)n1 ZINC000216690342 179294288 /nfs/dbraw/zinc/29/42/88/179294288.db2.gz OGBRVAUDVRWWHI-UHFFFAOYSA-N 0 0 238.290 3.500 40 70 BGIBRN Cc1cccc(Cn2ccc(-c3ccco3)n2)c1 ZINC000216690409 179109581 /nfs/dbraw/zinc/10/95/81/179109581.db2.gz BWPQKUFEZXVKPE-UHFFFAOYSA-N 0 0 238.290 3.500 40 70 BGIBRN Cc1ccc(Cn2ccc(-c3ccco3)n2)cc1 ZINC000216690473 398093464 /nfs/dbraw/zinc/09/34/64/398093464.db2.gz QOEWONXIYBQPJG-UHFFFAOYSA-N 0 0 238.290 3.500 40 70 BGIBRN Fc1ccc(Cn2ccc(-c3ccco3)n2)cc1 ZINC000216690750 180974356 /nfs/dbraw/zinc/97/43/56/180974356.db2.gz FIBCYBXMYMCBBD-UHFFFAOYSA-N 0 0 242.253 3.331 40 70 BGIBRN Cc1ccccc1Cn1ccc(-c2ccccn2)n1 ZINC000216692393 179294210 /nfs/dbraw/zinc/29/42/10/179294210.db2.gz CGIHQNFBXRALNP-UHFFFAOYSA-N 0 0 249.317 3.302 40 70 BGIBRN Cc1cccc(Cn2ccc(-c3ccccn3)n2)c1 ZINC000216692456 179109454 /nfs/dbraw/zinc/10/94/54/179109454.db2.gz WRDMMNPFEHTEHY-UHFFFAOYSA-N 0 0 249.317 3.302 40 70 BGIBRN Cc1ccc(Cn2ccc(-c3ccccn3)n2)cc1 ZINC000216692527 398093259 /nfs/dbraw/zinc/09/32/59/398093259.db2.gz WRBORJIJQVKDMX-UHFFFAOYSA-N 0 0 249.317 3.302 40 70 BGIBRN Cc1ccccc1Cn1ccc(-c2cccnc2)n1 ZINC000216693336 179294662 /nfs/dbraw/zinc/29/46/62/179294662.db2.gz LOIRAXLQHAYEOD-UHFFFAOYSA-N 0 0 249.317 3.302 40 70 BGIBRN Cc1cccc(Cn2ccc(-c3cccnc3)n2)c1 ZINC000216693400 179109226 /nfs/dbraw/zinc/10/92/26/179109226.db2.gz LYIPELBGLJRPBT-UHFFFAOYSA-N 0 0 249.317 3.302 40 70 BGIBRN Cc1ccc(Cn2ccc(-c3cccnc3)n2)cc1 ZINC000216693457 398093499 /nfs/dbraw/zinc/09/34/99/398093499.db2.gz ARXMMOMRNFFSOB-UHFFFAOYSA-N 0 0 249.317 3.302 40 70 BGIBRN Cc1ccccc1Cn1ccc(-c2ccncc2)n1 ZINC000216694427 179294206 /nfs/dbraw/zinc/29/42/06/179294206.db2.gz PBPDMJZMVANRCJ-UHFFFAOYSA-N 0 0 249.317 3.302 40 70 BGIBRN Cc1cccc(Cn2ccc(-c3ccncc3)n2)c1 ZINC000216694496 179109644 /nfs/dbraw/zinc/10/96/44/179109644.db2.gz YVEACGOARPNOTR-UHFFFAOYSA-N 0 0 249.317 3.302 40 70 BGIBRN Cc1ccc(Cn2ccc(-c3ccncc3)n2)cc1 ZINC000216694556 398093273 /nfs/dbraw/zinc/09/32/73/398093273.db2.gz LSXAWIFHKRPOPI-UHFFFAOYSA-N 0 0 249.317 3.302 40 70 BGIBRN Clc1ccccc1-n1ccc(C2OCCO2)c1 ZINC000216700157 398093172 /nfs/dbraw/zinc/09/31/72/398093172.db2.gz ZFXCMEOHISGYLY-UHFFFAOYSA-N 0 0 249.697 3.176 40 70 BGIBRN Clc1cccc(-n2ccc(C3OCCO3)c2)c1 ZINC000216700218 398093310 /nfs/dbraw/zinc/09/33/10/398093310.db2.gz HZUWZVVMEDFUQW-UHFFFAOYSA-N 0 0 249.697 3.176 40 70 BGIBRN Clc1ccc(-n2ccc(C3OCCO3)c2)cc1 ZINC000216700288 398093246 /nfs/dbraw/zinc/09/32/46/398093246.db2.gz ZSTHTTPTMHDGDW-UHFFFAOYSA-N 0 0 249.697 3.176 40 70 BGIBRN CCc1ccc(-n2ccc(C3OCCO3)c2)cc1 ZINC000216700927 398093238 /nfs/dbraw/zinc/09/32/38/398093238.db2.gz DBXCZLMZSIHRST-UHFFFAOYSA-N 0 0 243.306 3.085 40 70 BGIBRN CCc1ccccc1-n1ccc(C2OCCO2)c1 ZINC000216701119 398093292 /nfs/dbraw/zinc/09/32/92/398093292.db2.gz XGTAOOHKHIKWKN-UHFFFAOYSA-N 0 0 243.306 3.085 40 70 BGIBRN c1cn(-c2ccccc2)cc1[C@@H]1OCCS1 ZINC000216701469 183385848 /nfs/dbraw/zinc/38/58/48/183385848.db2.gz GEZOGDDWLSEJQC-CYBMUJFWSA-N 0 0 231.320 3.239 40 70 BGIBRN c1cn(-c2ccccc2)cc1[C@H]1OCCS1 ZINC000216701515 183386453 /nfs/dbraw/zinc/38/64/53/183386453.db2.gz GEZOGDDWLSEJQC-ZDUSSCGKSA-N 0 0 231.320 3.239 40 70 BGIBRN Fc1ccccc1-n1ccc([C@@H]2OCCS2)c1 ZINC000216702212 181010267 /nfs/dbraw/zinc/01/02/67/181010267.db2.gz VFQJNGIXLCKOIV-CYBMUJFWSA-N 0 0 249.310 3.378 40 70 BGIBRN Fc1ccccc1-n1ccc([C@H]2OCCS2)c1 ZINC000216702264 181010289 /nfs/dbraw/zinc/01/02/89/181010289.db2.gz VFQJNGIXLCKOIV-ZDUSSCGKSA-N 0 0 249.310 3.378 40 70 BGIBRN Fc1ccc(-n2ccc([C@@H]3OCCS3)c2)cc1 ZINC000216702333 398093486 /nfs/dbraw/zinc/09/34/86/398093486.db2.gz PPOJCROCMIWKCY-CYBMUJFWSA-N 0 0 249.310 3.378 40 70 BGIBRN Fc1ccc(-n2ccc([C@H]3OCCS3)c2)cc1 ZINC000216702379 398093401 /nfs/dbraw/zinc/09/34/01/398093401.db2.gz PPOJCROCMIWKCY-ZDUSSCGKSA-N 0 0 249.310 3.378 40 70 BGIBRN Fc1cccc(-n2ccc([C@@H]3OCCS3)c2)c1 ZINC000216703772 385871607 /nfs/dbraw/zinc/87/16/07/385871607.db2.gz OYLARSWWIJKCKJ-CYBMUJFWSA-N 0 0 249.310 3.378 40 70 BGIBRN Fc1cccc(-n2ccc([C@H]3OCCS3)c2)c1 ZINC000216703823 385871583 /nfs/dbraw/zinc/87/15/83/385871583.db2.gz OYLARSWWIJKCKJ-ZDUSSCGKSA-N 0 0 249.310 3.378 40 70 BGIBRN Cc1ccccc1-c1noc(-c2ccco2)n1 ZINC000216781354 179240265 /nfs/dbraw/zinc/24/02/65/179240265.db2.gz YTJNMODJYNQOCL-UHFFFAOYSA-N 0 0 226.235 3.305 40 70 BGIBRN FC(F)c1nc(SCc2ccccc2)n[nH]1 ZINC000216901917 387636396 /nfs/dbraw/zinc/63/63/96/387636396.db2.gz BKXWEKKDACDGRI-UHFFFAOYSA-N 0 0 241.266 3.035 40 70 BGIBRN C[C@@H]1CCc2ccc(C(F)(F)F)cc2N1 ZINC000217606027 176238934 /nfs/dbraw/zinc/23/89/34/176238934.db2.gz MNTYVFMTCAXZPD-SSDOTTSWSA-N 0 0 215.218 3.452 40 70 BGIBRN C[C@H]1CCc2ccc(C(F)(F)F)cc2N1 ZINC000217606111 177209486 /nfs/dbraw/zinc/20/94/86/177209486.db2.gz MNTYVFMTCAXZPD-ZETCQYMHSA-N 0 0 215.218 3.452 40 70 BGIBRN Clc1ncnc(NC2CC2)c1-c1ccccc1 ZINC000217688288 385890749 /nfs/dbraw/zinc/89/07/49/385890749.db2.gz XEMMFHNBNDJEJH-UHFFFAOYSA-N 0 0 245.713 3.371 40 70 BGIBRN CNC(=S)[C@@]12C[C@H]3C[C@@H](C1)C[C@](Cl)(C3)C2 ZINC000217755971 173317196 /nfs/dbraw/zinc/31/71/96/173317196.db2.gz FCZMLOGQUVAEKU-CDJYRKNRSA-N 0 0 243.803 3.111 40 70 BGIBRN c1nn(CC2CCCCC2)cc1NC1=NCCC1 ZINC000217804832 388573979 /nfs/dbraw/zinc/57/39/79/388573979.db2.gz VRDMHAGVEXPWKI-UHFFFAOYSA-N 0 0 246.358 3.068 40 70 BGIBRN CCCCn1cc(NC2=NCCCCC2)cn1 ZINC000217813162 169036796 /nfs/dbraw/zinc/03/67/96/169036796.db2.gz VWIUJVAVSKIRKQ-UHFFFAOYSA-N 0 0 234.347 3.068 40 70 BGIBRN CC(C)c1ccc(C2=NNC(=O)[C@H]3C[C@@H]23)cc1 ZINC000217829243 388381572 /nfs/dbraw/zinc/38/15/72/388381572.db2.gz QKQULPWYGATHHM-NEPJUHHUSA-N 0 0 228.295 3.120 40 70 BGIBRN CC(C)c1ccc(C2=NNC(=O)[C@@H]3C[C@H]23)cc1 ZINC000217829318 388003829 /nfs/dbraw/zinc/00/38/29/388003829.db2.gz QKQULPWYGATHHM-NWDGAFQWSA-N 0 0 228.295 3.120 40 70 BGIBRN CC(C)Cc1ccc(C2=NNC(=O)[C@H]3C[C@@H]23)cc1 ZINC000217830274 188179113 /nfs/dbraw/zinc/17/91/13/188179113.db2.gz SIBNVZHYHKSHDB-OLZOCXBDSA-N 0 0 242.322 3.195 40 70 BGIBRN CC(C)Cc1ccc(C2=NNC(=O)[C@@H]3C[C@H]23)cc1 ZINC000217830351 188008908 /nfs/dbraw/zinc/00/89/08/188008908.db2.gz SIBNVZHYHKSHDB-QWHCGFSZSA-N 0 0 242.322 3.195 40 70 BGIBRN CCCCCOc1ccc(C(C)=O)c(O)c1 ZINC000217907370 538102088 /nfs/dbraw/zinc/10/20/88/538102088.db2.gz YCYASFBGKKLZFX-UHFFFAOYSA-N 0 0 222.284 3.164 40 70 BGIBRN CSc1nc(C(C)=O)cc2c1CCCCC2 ZINC000218260072 175586719 /nfs/dbraw/zinc/58/67/19/175586719.db2.gz CMOJXTYVKOMUBK-UHFFFAOYSA-N 0 0 235.352 3.275 40 70 BGIBRN CCc1sc(N)nc1-c1ccc(F)cc1F ZINC000218282595 172129586 /nfs/dbraw/zinc/12/95/86/172129586.db2.gz BLNXOOFWWBKHPH-UHFFFAOYSA-N 0 0 240.278 3.233 40 70 BGIBRN COC(=O)c1scc(-c2ccccc2C)c1N ZINC000218442169 352305520 /nfs/dbraw/zinc/30/55/20/352305520.db2.gz IOJUKCRRKDNUBL-UHFFFAOYSA-N 0 0 247.319 3.092 40 70 BGIBRN COC(=O)c1scc(-c2cccc(C)c2)c1N ZINC000218442272 343793220 /nfs/dbraw/zinc/79/32/20/343793220.db2.gz GLDUZOWLEKFSRZ-UHFFFAOYSA-N 0 0 247.319 3.092 40 70 BGIBRN CC(C)(C)Sc1ncncc1C(F)(F)F ZINC000218729182 166691551 /nfs/dbraw/zinc/69/15/51/166691551.db2.gz NFXRCCZAHYPESL-UHFFFAOYSA-N 0 0 236.262 3.386 40 70 BGIBRN