smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1c2ccccc2c2ccc3cccc4ccc1c2c34 ZINC000005732332 170135126 /nfs/dbraw/zinc/13/51/26/170135126.db2.gz OSXVWSFKNYMAPX-UHFFFAOYSA-N 0 0 282.342 5.746 1 5 CKBFRN c1ccc2c(c1)c1cccc3c1c1c2cccc1[C@@H]1O[C@H]31 ZINC000006117936 170176993 /nfs/dbraw/zinc/17/69/93/170176993.db2.gz UOOBFMOYDHLMRB-BGYRXZFFSA-N 0 0 268.315 5.272 1 5 CKBFRN CCCCc1c2c3ccccc3[nH]c2nc2ccccc21 ZINC000007991702 170312235 /nfs/dbraw/zinc/31/22/35/170312235.db2.gz PBIBSRCFBWWPHP-UHFFFAOYSA-N 0 0 274.367 5.212 1 5 CKBFRN c1ccc2c(c1)nc1c3ccccc3[nH]c3cccc2c31 ZINC000013002360 170527117 /nfs/dbraw/zinc/52/71/17/170527117.db2.gz RMRACQZLZKPDJI-UHFFFAOYSA-N 0 0 268.319 5.023 1 5 CKBFRN C=Cc1c(C)c(OC)cc2ccc3c(C)c(OC)ccc3c21 ZINC000013485157 290881554 /nfs/dbraw/zinc/88/15/54/290881554.db2.gz RPQQDJRIZQZQDN-UHFFFAOYSA-N 0 0 292.378 5.270 1 5 biogenic,in-vitro CKBFRN Cc1ccc2nc3c4ccccc4[nH]c4cccc(c2c1)c43 ZINC000029335221 171594588 /nfs/dbraw/zinc/59/45/88/171594588.db2.gz AQMBXQWMIYUHBT-UHFFFAOYSA-N 0 0 282.346 5.331 1 5 CKBFRN c1ccc2c(c1)nc1sc3[nH]c4ccccc4c3cc2-1 ZINC000040394949 174252770 /nfs/dbraw/zinc/25/27/70/174252770.db2.gz QIVQYEJQPXVKLA-UHFFFAOYSA-N 0 0 274.348 5.036 1 5 CKBFRN Clc1ccc2nc3[nH]c4ccccc4c3c(Cl)c2c1 ZINC000040402608 174253683 /nfs/dbraw/zinc/25/36/83/174253683.db2.gz ZAQQCSUQYQFVKW-UHFFFAOYSA-N 0 0 287.149 5.176 1 5 CKBFRN Cc1c2c3ccccc3nc-2sc2[nH]c3ccccc3c21 ZINC000040405498 174254336 /nfs/dbraw/zinc/25/43/36/174254336.db2.gz RTFGFHRDVJIGPA-UHFFFAOYSA-N 0 0 288.375 5.344 1 5 CKBFRN Clc1cccc2nc3[nH]c4ccccc4c3c(Cl)c12 ZINC000040411106 174254615 /nfs/dbraw/zinc/25/46/15/174254615.db2.gz BJJZJHWODHZNBO-UHFFFAOYSA-N 0 0 287.149 5.176 1 5 CKBFRN Clc1ccc2c(c1)nc1[nH]c3ccccc3c1c2Cl ZINC000040900175 174429553 /nfs/dbraw/zinc/42/95/53/174429553.db2.gz OCNLFILIKUBRMX-UHFFFAOYSA-N 0 0 287.149 5.176 1 5 CKBFRN O=[N+]([O-])c1cc(Cl)ccc1-c1cc2ccccc2s1 ZINC000045351069 175361454 /nfs/dbraw/zinc/36/14/54/175361454.db2.gz JDONEMLNQJESDU-UHFFFAOYSA-N 0 0 289.743 5.130 1 5 CKBFRN Cc1coc2c1c(=S)oc1c2ccc2ccccc21 ZINC000045355956 175361932 /nfs/dbraw/zinc/36/19/32/175361932.db2.gz PLPVNSAGRZWATA-UHFFFAOYSA-N 0 0 266.321 5.370 1 5 CKBFRN CCc1cccc2c1ccc1c3occ(C)c3c(=S)oc12 ZINC000045355959 175361922 /nfs/dbraw/zinc/36/19/22/175361922.db2.gz UZHIZJCNYZGJHV-UHFFFAOYSA-N 0 0 294.375 5.933 1 5 CKBFRN c1cc2c3nc(-c4ccccc4)[nH]c3c3ccccc3c2o1 ZINC000045356687 175362073 /nfs/dbraw/zinc/36/20/73/175362073.db2.gz IPOVDUXLOLXBMH-UHFFFAOYSA-N 0 0 284.318 5.129 1 5 CKBFRN Cc1coc2c1c(=O)oc1c2ccc2c1cccc2C(C)C ZINC000045356949 175362222 /nfs/dbraw/zinc/36/22/22/175362222.db2.gz FZPDQWHAGMIYBF-UHFFFAOYSA-N 0 0 292.334 5.124 1 5 CKBFRN CCCCn1c2ccc(C(C)C)cc2c2ccccc2c1=O ZINC000049055414 521373018 /nfs/dbraw/zinc/37/30/18/521373018.db2.gz NHAQARSWGHBJSH-UHFFFAOYSA-N 0 0 293.410 5.078 1 5 CKBFRN CCc1cccc2c1[nH]c1c2c(C)c2cnccc2c1C ZINC000072116876 176318917 /nfs/dbraw/zinc/31/89/17/176318917.db2.gz UIJOZNUTSDIDFJ-UHFFFAOYSA-N 0 0 274.367 5.049 1 5 CKBFRN c1cc2c3c(c1)c1c4c(cccc4c3CC=C2)CC=C1 ZINC000072170637 176332891 /nfs/dbraw/zinc/33/28/91/176332891.db2.gz ZCLRWHBMOSHKNV-UHFFFAOYSA-N 0 0 254.332 5.132 1 5 CKBFRN c1ccc2c(c1)ccc1cc3c(ccc4c3CC=CC4)cc12 ZINC000072170789 176333216 /nfs/dbraw/zinc/33/32/16/176333216.db2.gz GZVLNGTZYZKZIV-UHFFFAOYSA-N 0 0 280.370 5.801 1 5 CKBFRN CC1=CCc2c3ccccc3c3c4c(ccc1c24)C=CC3 ZINC000072170945 176332836 /nfs/dbraw/zinc/33/28/36/176332836.db2.gz IMGMYQBAWIRGKU-UHFFFAOYSA-N 0 0 268.359 5.522 1 5 CKBFRN CCc1c2ccccc2cc2c1ccc1c2CC=CC1 ZINC000072170946 176332857 /nfs/dbraw/zinc/33/28/57/176332857.db2.gz QINJSIWLPCZEKL-UHFFFAOYSA-N 0 0 258.364 5.210 1 5 CKBFRN c1ccc2c(c1)c1c3c(ccc4c3c2C=CC4)CC=C1 ZINC000072171013 176333354 /nfs/dbraw/zinc/33/33/54/176333354.db2.gz NXMDBBIZGGWERO-UHFFFAOYSA-N 0 0 254.332 5.132 1 5 CKBFRN c1ccc2c(c1)ccc1cc3ccc4c(c3cc12)CC=CC4 ZINC000072171930 176332856 /nfs/dbraw/zinc/33/28/56/176332856.db2.gz VOIUXZAROVQHGN-UHFFFAOYSA-N 0 0 280.370 5.801 1 5 CKBFRN c1ccc2c(c1)cc1ccc3c4c1c2CC=C4C=CC3 ZINC000072172198 176333163 /nfs/dbraw/zinc/33/31/63/176333163.db2.gz QYUQJRSDOZNFFO-UHFFFAOYSA-N 0 0 254.332 5.045 1 5 CKBFRN c1ccn(-c2cc3cccc4ccc5cccc2c5c43)c1 ZINC000082150939 177924322 /nfs/dbraw/zinc/92/43/22/177924322.db2.gz RKQXDBFSQKJXCX-UHFFFAOYSA-N 0 0 267.331 5.375 1 5 CKBFRN O=[N+]([O-])c1ccc(Nc2ccccc2-c2ccccc2)cc1 ZINC000095597427 185015762 /nfs/dbraw/zinc/01/57/62/185015762.db2.gz UAERRXVQMKIJGO-UHFFFAOYSA-N 0 0 290.322 5.005 1 5 CKBFRN c1c2c(ccc3oc4ccccc4c23)oc1-c1ccccc1 ZINC000096931832 185132282 /nfs/dbraw/zinc/13/22/82/185132282.db2.gz GVKSXDDZIFLXPE-UHFFFAOYSA-N 0 0 284.314 5.999 1 5 CKBFRN Cc1cccc(-c2cc3c(ccc4oc5ccccc5c34)o2)c1 ZINC000096931834 185132252 /nfs/dbraw/zinc/13/22/52/185132252.db2.gz LGWGZXIDNPDAQX-UHFFFAOYSA-N 0 0 298.341 6.308 1 5 CKBFRN Cc1ccc(-c2cc3c(ccc4oc5ccccc5c34)o2)cc1 ZINC000096931838 185132471 /nfs/dbraw/zinc/13/24/71/185132471.db2.gz QECFBYGVWJYDLT-UHFFFAOYSA-N 0 0 298.341 6.308 1 5 CKBFRN CCCCCCc1cc2c(ccc3oc4ccccc4c23)o1 ZINC000096931844 185132239 /nfs/dbraw/zinc/13/22/39/185132239.db2.gz BGZDFIHVOUHPRN-UHFFFAOYSA-N 0 0 292.378 6.455 1 5 CKBFRN c1cc(-c2cc3c(ccc4oc5ccccc5c43)o2)cs1 ZINC000096931850 185132226 /nfs/dbraw/zinc/13/22/26/185132226.db2.gz VEHQAOYLMIXRLL-UHFFFAOYSA-N 0 0 290.343 6.061 1 5 CKBFRN O=[N+]([O-])c1cc2cc3ccccc3c3ccc4cccc1c4c23 ZINC000006118150 170177373 /nfs/dbraw/zinc/17/73/73/170177373.db2.gz PMACLRKUWODJAN-UHFFFAOYSA-N 0 0 297.313 5.645 2 5 CKBFRN CCC[C@H](O)c1ccc2ccc3cccc4ccc1c2c34 ZINC000081149881 177777548 /nfs/dbraw/zinc/77/75/48/177777548.db2.gz HQAOHWHHJQFYHU-SFHVURJKSA-N 0 0 274.363 5.418 2 5 CKBFRN c1ccc(-c2c3c4ccccc4[nH]c3nc3ccccc32)cc1 ZINC000008692092 170345817 /nfs/dbraw/zinc/34/58/17/170345817.db2.gz KPPCVMBPGWESIM-UHFFFAOYSA-N 0 0 294.357 5.536 3 5 aggregator CKBFRN