smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=Cc1c2ccccc2c2cc3ccccc3oc1-2 ZINC000000162407 182860309 /nfs/dbraw/zinc/86/03/09/182860309.db2.gz IZRZXVDMBPQFJV-UHFFFAOYSA-N 0 0 246.265 4.503 50 5 BJBARN c1ccc2c(c1)sc1cc3ccccc3nc12 ZINC000000349581 388812642 /nfs/dbraw/zinc/81/26/42/388812642.db2.gz XCXCAIVVLIUTPJ-UHFFFAOYSA-N 0 0 235.311 4.603 50 5 BJBARN c1cc2c(ccc3sc4ccccc4c32)[nH]1 ZINC000000500861 183455939 /nfs/dbraw/zinc/45/59/39/183455939.db2.gz LTKDHUGAZSOPSN-UHFFFAOYSA-N 0 0 223.300 4.536 50 5 BJBARN c1cc2ccc3c4ncsc4ccc3c2s1 ZINC000000730779 342692230 /nfs/dbraw/zinc/69/22/30/342692230.db2.gz FPUOPIVAUGRVMX-UHFFFAOYSA-N 0 0 241.340 4.664 50 5 BJBARN c1nc2c(ccc3ccc4ccccc4c23)s1 ZINC000000991445 383887023 /nfs/dbraw/zinc/88/70/23/383887023.db2.gz YASDDKMNKPXQKA-UHFFFAOYSA-N 0 0 235.311 4.603 50 5 BJBARN Cc1ccc2ccc3ccc(C)cc3c2c1 ZINC000001000254 342695655 /nfs/dbraw/zinc/69/56/55/342695655.db2.gz OMIBPZBOAJFEJS-UHFFFAOYSA-N 0 0 206.288 4.610 50 5 BJBARN Cc1ccc2ccc3cc(C)c(C)cc3c2c1 ZINC000001000255 350975281 /nfs/dbraw/zinc/97/52/81/350975281.db2.gz HQJKDDZRJKELCJ-UHFFFAOYSA-N 0 0 220.315 4.918 50 5 BJBARN C=Cc1cccc2c1ccc1ccccc12 ZINC000001000295 187244786 /nfs/dbraw/zinc/24/47/86/187244786.db2.gz UGMRKNAZEKUAQS-UHFFFAOYSA-N 0 0 204.272 4.636 50 5 BJBARN c1ccc2c(c1)cc(N1CCCC1)c1ccccc21 ZINC000001019531 383885037 /nfs/dbraw/zinc/88/50/37/383885037.db2.gz BJKJQECURDMJAG-UHFFFAOYSA-N 0 0 247.341 4.593 50 5 BJBARN c1c2ccccc2c2cc3ccccc3oc1-2 ZINC000001041127 383886667 /nfs/dbraw/zinc/88/66/67/383886667.db2.gz HYVCFGOTQRVWPN-UHFFFAOYSA-N 0 0 218.255 4.691 50 5 BJBARN Nc1cc2c3ccccc3ccc2c2ccccc12 ZINC000001482006 181692881 /nfs/dbraw/zinc/69/28/81/181692881.db2.gz KIVUHCNVDWYUNP-UHFFFAOYSA-N 0 0 243.309 4.728 50 5 BJBARN Cc1cc2cc3ccccc3cc2cc1C ZINC000001510108 178295338 /nfs/dbraw/zinc/29/53/38/178295338.db2.gz OGVRJXPGSVLDRD-UHFFFAOYSA-N 0 0 206.288 4.610 50 5 BJBARN CCCc1cc2ccccc2c2ccccc12 ZINC000001578126 356974390 /nfs/dbraw/zinc/97/43/90/356974390.db2.gz PIWHTUVAMGYSIC-UHFFFAOYSA-N 0 0 220.315 4.946 50 5 BJBARN Cc1ccc2ccc3cccc4ccc1c2c34 ZINC000001581009 178970613 /nfs/dbraw/zinc/97/06/13/178970613.db2.gz KBSPJIWZDWBDGM-UHFFFAOYSA-N 0 0 216.283 4.892 50 5 BJBARN C=Cc1c2ccccc2cc2ccccc12 ZINC000001592595 342704811 /nfs/dbraw/zinc/70/48/11/342704811.db2.gz OGOYZCQQQFAGRI-UHFFFAOYSA-N 0 0 204.272 4.636 50 5 BJBARN Clc1ccc2cc3ccccc3cc2c1 ZINC000001600622 342705469 /nfs/dbraw/zinc/70/54/69/342705469.db2.gz OWFINXQLBMJDJQ-UHFFFAOYSA-N 0 0 212.679 4.646 50 5 BJBARN Oc1cccc2ccc3ccc4ccccc4c3c12 ZINC000001632846 183298508 /nfs/dbraw/zinc/29/85/08/183298508.db2.gz XTPJJWPXQDJTPH-UHFFFAOYSA-N 0 0 244.293 4.852 50 5 in-vitro BJBARN Clc1cc2ccccc2c2ccccc12 ZINC000001644077 180576246 /nfs/dbraw/zinc/57/62/46/180576246.db2.gz CJWHZQNUDAJJSB-UHFFFAOYSA-N 0 0 212.679 4.646 50 5 BJBARN Clc1cccc2cc3ccccc3cc12 ZINC000001673062 342708067 /nfs/dbraw/zinc/70/80/67/342708067.db2.gz SRIHSAFSOOUEGL-UHFFFAOYSA-N 0 0 212.679 4.646 50 5 BJBARN Cc1c2ccccc2c(C)c2ccccc12 ZINC000001673064 342708105 /nfs/dbraw/zinc/70/81/05/342708105.db2.gz JTGMTYWYUZDRBK-UHFFFAOYSA-N 0 0 206.288 4.610 50 5 BJBARN CC(=O)c1ccc2ccc3cccc4ccc1c2c34 ZINC000001691146 383922580 /nfs/dbraw/zinc/92/25/80/383922580.db2.gz KCIJNJVCFPSUBQ-UHFFFAOYSA-N 0 0 244.293 4.787 50 5 BJBARN Clc1c2ccccc2cc2ccccc21 ZINC000001730086 180574259 /nfs/dbraw/zinc/57/42/59/180574259.db2.gz KULLJOPUZUWTMF-UHFFFAOYSA-N 0 0 212.679 4.646 50 5 BJBARN CCc1cc2ccccc2c2ccccc12 ZINC000001757222 342712338 /nfs/dbraw/zinc/71/23/38/342712338.db2.gz ZWANHXINCHPSIK-UHFFFAOYSA-N 0 0 206.288 4.555 50 5 BJBARN c1cc2ccc3cccc4ccc(c1)c2c34 ZINC000001758808 183375690 /nfs/dbraw/zinc/37/56/90/183375690.db2.gz BBEAQIROQSPTKN-UHFFFAOYSA-N 0 0 202.256 4.584 50 5 biogenic,in-man BJBARN Cc1ccc2cc3ccc(C)cc3cc2c1 ZINC000001845687 178970725 /nfs/dbraw/zinc/97/07/25/178970725.db2.gz CFDDCSMNZFPVTH-UHFFFAOYSA-N 0 0 206.288 4.610 50 5 BJBARN CCc1ccc2cc3ccccc3cc2c1 ZINC000002005063 383944506 /nfs/dbraw/zinc/94/45/06/383944506.db2.gz ZXAGXLDEMUNQSH-UHFFFAOYSA-N 0 0 206.288 4.555 50 5 BJBARN Clc1ccc2c(ccc3ccccc32)c1 ZINC000002014696 180587599 /nfs/dbraw/zinc/58/75/99/180587599.db2.gz HJNAELFLZXCHQK-UHFFFAOYSA-N 0 0 212.679 4.646 50 5 BJBARN Cc1cc2ccc3cccc4ccc(c1)c2c34 ZINC000002026712 178298060 /nfs/dbraw/zinc/29/80/60/178298060.db2.gz VIRFPLJXRDHVEI-UHFFFAOYSA-N 0 0 216.283 4.892 50 5 BJBARN Cc1ccc2cc3cc(C)ccc3cc2c1 ZINC000002034428 356365281 /nfs/dbraw/zinc/36/52/81/356365281.db2.gz AYRABHFHMLXKBT-UHFFFAOYSA-N 0 0 206.288 4.610 50 5 BJBARN CSCc1c2ccccc2cc2ccccc21 ZINC000002143267 356365168 /nfs/dbraw/zinc/36/51/68/356365168.db2.gz RDAUVXVQAOJOSH-UHFFFAOYSA-N 0 0 238.355 4.856 50 5 BJBARN c1ccc2c(c1)c1ccccc1c1ncccc21 ZINC000002509922 383968950 /nfs/dbraw/zinc/96/89/50/383968950.db2.gz RIYPENPUNLHEBK-UHFFFAOYSA-N 0 0 229.282 4.541 50 5 BJBARN C1=Cc2ccc3c(ccc4ccccc43)c2C1 ZINC000002518353 342722216 /nfs/dbraw/zinc/72/22/16/342722216.db2.gz LFVNLPNQKQNMJU-UHFFFAOYSA-N 0 0 216.283 4.562 50 5 BJBARN CC1=Cc2ccc3c(ccc4ccccc43)c2C1 ZINC000002518366 168132568 /nfs/dbraw/zinc/13/25/68/168132568.db2.gz CTQXAKHIPNYJTH-UHFFFAOYSA-N 0 0 230.310 4.952 50 5 BJBARN CCc1c(C)c2ccccc2c2ccccc21 ZINC000003124402 363351311 /nfs/dbraw/zinc/35/13/11/363351311.db2.gz KEJXNUMQLIPTIV-UHFFFAOYSA-N 0 0 220.315 4.864 50 5 BJBARN CCCC(=O)c1cc2ccccc2c2ccccc12 ZINC000003132313 371883654 /nfs/dbraw/zinc/88/36/54/371883654.db2.gz NWYYYJSVKAUHMO-UHFFFAOYSA-N 0 0 248.325 4.976 50 5 BJBARN c1cc2ccc1ccc1ccc(cc1)cc2 ZINC000003136908 183375633 /nfs/dbraw/zinc/37/56/33/183375633.db2.gz YLCDUOJDMCMBJY-UHFFFAOYSA-N 0 0 204.272 4.555 50 5 BJBARN c1ccc2nc3ccc4ccccc4c3cc2c1 ZINC000003876018 387490990 /nfs/dbraw/zinc/49/09/90/387490990.db2.gz JEGZRTMZYUDVBF-UHFFFAOYSA-N 0 0 229.282 4.541 50 5 in-vitro BJBARN c1ccc2nc3c(ccc4ccccc43)cc2c1 ZINC000003876019 387492273 /nfs/dbraw/zinc/49/22/73/387492273.db2.gz OAPPEBNXKAKQGS-UHFFFAOYSA-N 0 0 229.282 4.541 50 5 in-vitro BJBARN Cc1c2ccccc2nc2ccc3ccccc3c12 ZINC000004117021 368896618 /nfs/dbraw/zinc/89/66/18/368896618.db2.gz IIPYOAZDUATCMJ-UHFFFAOYSA-N 0 0 243.309 4.850 50 5 BJBARN Cc1nc2c3ccccc3ccc2c2ccccc12 ZINC000004122646 180073698 /nfs/dbraw/zinc/07/36/98/180073698.db2.gz DQUYYMNEBDITSE-UHFFFAOYSA-N 0 0 243.309 4.850 50 5 BJBARN c1ccc2c(c1)oc1cc3ccccc3cc12 ZINC000004262222 384052043 /nfs/dbraw/zinc/05/20/43/384052043.db2.gz FTMRMQALUDDFQO-UHFFFAOYSA-N 0 0 218.255 4.739 50 5 BJBARN O=C1CCCc2ccc3cc4ccccc4cc3c21 ZINC000004528605 356362900 /nfs/dbraw/zinc/36/29/00/356362900.db2.gz LVBDYVLCOBUBNZ-UHFFFAOYSA-N 0 0 246.309 4.512 50 5 BJBARN c1nc2ccc3ccc4ccccc4c3c2s1 ZINC000004656123 384072186 /nfs/dbraw/zinc/07/21/86/384072186.db2.gz DNOWRMPZHVXODS-UHFFFAOYSA-N 0 0 235.311 4.603 50 5 BJBARN CCc1c2ccccc2nc2ccc(Cl)cc21 ZINC000004661578 342749970 /nfs/dbraw/zinc/74/99/70/342749970.db2.gz ONYBEJCDWHAYIG-UHFFFAOYSA-N 0 0 241.721 4.604 50 5 BJBARN c1ccc2c(c1)oc1ccc3ccccc3c12 ZINC000004991219 183454933 /nfs/dbraw/zinc/45/49/33/183454933.db2.gz XVWNNQQHTXDOLJ-UHFFFAOYSA-N 0 0 218.255 4.739 50 5 BJBARN Nc1ccc2c3ccccc3c3ccccc3c2c1 ZINC000005604904 346280274 /nfs/dbraw/zinc/28/02/74/346280274.db2.gz BUGSVQIIKLXYBM-UHFFFAOYSA-N 0 0 243.309 4.728 50 5 BJBARN c1ccc2c(c1)oc1c2ccc2ccccc12 ZINC000005935249 384138433 /nfs/dbraw/zinc/13/84/33/384138433.db2.gz BCBSVZISIWCHFM-UHFFFAOYSA-N 0 0 218.255 4.739 50 5 BJBARN COc1ccc2ccc3cccc4ccc1c2c34 ZINC000006019019 175226131 /nfs/dbraw/zinc/22/61/31/175226131.db2.gz CPPFVJLHDNOVTN-UHFFFAOYSA-N 0 0 232.282 4.593 50 5 in-man BJBARN CCCc1nc2c(ccc3ccccc32)cc1CC ZINC000037866204 169594533 /nfs/dbraw/zinc/59/45/33/169594533.db2.gz TZADNQRCIVSRSJ-UHFFFAOYSA-N 0 0 249.357 4.903 50 5 BJBARN CCc1ccc2c(ccc3ccccc32)c1 ZINC000049588605 171851182 /nfs/dbraw/zinc/85/11/82/171851182.db2.gz UMAHMIHRNVICDZ-UHFFFAOYSA-N 0 0 206.288 4.555 50 5 BJBARN Clc1ccc2ccc3ccccc3c2c1 ZINC000066349382 383861172 /nfs/dbraw/zinc/86/11/72/383861172.db2.gz BVFJTESUEYBUOL-UHFFFAOYSA-N 0 0 212.679 4.646 50 5 BJBARN C1=CC2=CC=C3C=CC=CC4=C3CC2=C(C=C1)C=C4 ZINC000068568443 188305080 /nfs/dbraw/zinc/30/50/80/188305080.db2.gz WGZMIYGUZYJANA-UHFFFAOYSA-N 0 0 242.321 4.658 50 5 BJBARN FC(F)c1cc2ccccc2c2ccccc21 ZINC000077012044 384393542 /nfs/dbraw/zinc/39/35/42/384393542.db2.gz MHDIZQVBSLSBJO-UHFFFAOYSA-N 0 0 228.241 4.931 50 5 BJBARN Cc1cc2ccc3ccccc3c2cc1C ZINC000090377097 178296864 /nfs/dbraw/zinc/29/68/64/178296864.db2.gz QVRDLHPBZKOROD-UHFFFAOYSA-N 0 0 206.288 4.610 50 5 BJBARN c1nc2c(s1)c1ccccc1c1ccccc21 ZINC000101841895 368384262 /nfs/dbraw/zinc/38/42/62/368384262.db2.gz WTOHUVMCHOJPDV-UHFFFAOYSA-N 0 0 235.311 4.603 50 5 BJBARN