smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)c1[nH]cc(-c2ccccc2)[nH+]1 116875919 571797199 /nfs/dbraw/zinc/79/71/99/571797199.db2.gz ZVUVADUUPRZJRF-UHFFFAOYSA-N 1 2 186.258 3.200 40 0 AGABLO Cc1[nH]c2cccc3cccc([nH+]1)c32 198687 342931679 /nfs/dbraw/zinc/93/16/79/342931679.db2.gz HJXMORWPPSSVMF-UHFFFAOYSA-N 1 2 182.226 3.025 40 0 AGABLO Cc1cc(C)c2cc(C)c(C)cc2[nH+]1 2564339 342977280 /nfs/dbraw/zinc/97/72/80/342977280.db2.gz ATWTWGXHWNHOCR-UHFFFAOYSA-N 1 2 185.270 3.468 40 0 AGABLO Cc1cc(-c2ccccc2)cc(C)[nH+]1 4575699 342993046 /nfs/dbraw/zinc/99/30/46/342993046.db2.gz LFFPPVCTHJLZRT-UHFFFAOYSA-N 1 2 183.254 3.365 40 0 AGABLO CC1(C)C(=[NH2+])Sc2ccccc21 4613223 342993490 /nfs/dbraw/zinc/99/34/90/342993490.db2.gz KTMWHLZQIZQHKC-UHFFFAOYSA-N 1 2 177.272 3.047 40 0 AGABLO Cc1c2c([nH+]c3ccccc13)CCC2 5587375 343005516 /nfs/dbraw/zinc/00/55/16/343005516.db2.gz JQEKEYWBVOLSAX-UHFFFAOYSA-N 1 2 183.254 3.032 40 0 AGABLO Cc1cc[nH+]cc1NCc1ccccc1 70958194 343544360 /nfs/dbraw/zinc/54/43/60/343544360.db2.gz ZYXBSOFMPDYZLE-UHFFFAOYSA-N 1 2 198.269 3.002 40 0 AGABLO C=Cc1c[nH+]c(NC(C)(C)C)c(C)c1 72222938 166224897 /nfs/dbraw/zinc/22/48/97/166224897.db2.gz ZEWSPVVMJRIOJV-UHFFFAOYSA-N 1 2 190.290 3.243 40 0 AGABLO CCC[C@@H](C)CNc1c[nH+]ccc1C 70958210 167030210 /nfs/dbraw/zinc/03/02/10/167030210.db2.gz JHNSKSCUARNPRI-SNVBAGLBSA-N 1 2 192.306 3.238 40 0 AGABLO CCC[C@H](C)CNc1c[nH+]ccc1C 70958214 167067124 /nfs/dbraw/zinc/06/71/24/167067124.db2.gz JHNSKSCUARNPRI-JTQLQIEISA-N 1 2 192.306 3.238 40 0 AGABLO CCOC(=[NH2+])c1cc(Cl)ccc1C 228976900 167318780 /nfs/dbraw/zinc/31/87/80/167318780.db2.gz KBIUNSQNKAYCDD-UHFFFAOYSA-N 1 2 197.665 3.010 40 0 AGABLO CNc1ccc(SC(C)(C)C)c[nH+]1 72225117 168066657 /nfs/dbraw/zinc/06/66/57/168066657.db2.gz JXMQATDLUHTGCQ-UHFFFAOYSA-N 1 2 196.319 3.014 40 0 AGABLO CSC(=[NH2+])c1ccc(Cl)cc1 100014493 168297492 /nfs/dbraw/zinc/29/74/92/168297492.db2.gz YIKJXWADCVIYJG-UHFFFAOYSA-N 1 2 185.679 3.028 40 0 AGABLO Cc1cc[nH+]c(C)c1-c1ccccc1 5002467 171014359 /nfs/dbraw/zinc/01/43/59/171014359.db2.gz ICTJEIZCYPCLCQ-UHFFFAOYSA-N 1 2 183.254 3.365 40 0 AGABLO CCCc1[nH+]cc(CC)cc1CC 13232668 171026482 /nfs/dbraw/zinc/02/64/82/171026482.db2.gz SCJHPUGWYHCYAZ-UHFFFAOYSA-N 1 2 177.291 3.159 40 0 AGABLO CC(C)c1c[nH]c(-c2ccccc2)[nH+]1 21984351 171040966 /nfs/dbraw/zinc/04/09/66/171040966.db2.gz IDVYUMDIRRVYKS-UHFFFAOYSA-N 1 2 186.258 3.200 40 0 AGABLO CC(C)c1cccc(C(C)C)[nH+]1 13282452 171177093 /nfs/dbraw/zinc/17/70/93/171177093.db2.gz LFMMVPZBLJZNGE-UHFFFAOYSA-N 1 2 163.264 3.328 40 0 in-vitro AGABLO CCc1[nH]c2cccc3cccc([nH+]1)c32 88336 342926433 /nfs/dbraw/zinc/92/64/33/342926433.db2.gz HRDXQADAMQKCQZ-UHFFFAOYSA-N 1 2 196.253 3.279 40 0 AGABLO CC(C)c1cc([NH3+])cc(C(C)C)c1O 333509 342933908 /nfs/dbraw/zinc/93/39/08/342933908.db2.gz OIYNNJHEBQIVIJ-UHFFFAOYSA-N 1 2 193.290 3.221 40 0 in-vitro AGABLO Cc1[nH]c2cc3ccccc3cc2[nH+]1 368518 342935191 /nfs/dbraw/zinc/93/51/91/342935191.db2.gz BWKHKCMWUDYPOW-UHFFFAOYSA-N 1 2 182.226 3.025 40 0 AGABLO CCCCCc1cccc(C)[nH+]1 1587747 342949699 /nfs/dbraw/zinc/94/96/99/342949699.db2.gz RTIQJSTXWLILMG-UHFFFAOYSA-N 1 2 163.264 3.123 40 0 AGABLO C[NH+]1C=CC(=Cc2ccccc2)C=C1 1763542 342964241 /nfs/dbraw/zinc/96/42/41/342964241.db2.gz UWLUUBMXMBJOBK-UHFFFAOYSA-N 1 2 183.254 3.043 40 0 AGABLO Cc1ccc2c(C)cc(C)[nH+]c2c1 2564338 342977199 /nfs/dbraw/zinc/97/71/99/342977199.db2.gz BRKHLPFAYUUDQC-UHFFFAOYSA-N 1 2 171.243 3.160 40 0 AGABLO Cc1cc(C)c2c(C)ccc(C)c2[nH+]1 2564326 342977219 /nfs/dbraw/zinc/97/72/19/342977219.db2.gz NIBUUXBVSUJONT-UHFFFAOYSA-N 1 2 185.270 3.468 40 0 AGABLO Cc1cc(C)c2c(C)cc(C)[nH+]c2c1 2564379 342977380 /nfs/dbraw/zinc/97/73/80/342977380.db2.gz ZPACXIZJJYOIPN-UHFFFAOYSA-N 1 2 185.270 3.468 40 0 AGABLO Cc1cc(C)c2ccc(C)c(C)c2[nH+]1 2564308 342977398 /nfs/dbraw/zinc/97/73/98/342977398.db2.gz LHZGWAWYQCKEQZ-UHFFFAOYSA-N 1 2 185.270 3.468 40 0 AGABLO Cc1ccc2[nH]c(CC(C)C)[nH+]c2c1 5818385 343008635 /nfs/dbraw/zinc/00/86/35/343008635.db2.gz BVJZVXJSRWEZED-UHFFFAOYSA-N 1 2 188.274 3.070 40 0 AGABLO Cc1ccc2[nH+]c(CC(C)C)[nH]c2c1 5818385 343008636 /nfs/dbraw/zinc/00/86/36/343008636.db2.gz BVJZVXJSRWEZED-UHFFFAOYSA-N 1 2 188.274 3.070 40 0 AGABLO Cc1c2c([nH+]c3ccccc13)CCCC2 6714360 343016085 /nfs/dbraw/zinc/01/60/85/343016085.db2.gz FJZQWQWRMWKFBN-UHFFFAOYSA-N 1 2 197.281 3.422 40 0 AGABLO Cc1cc(C)c2[nH+]c(C)cc(C)c2c1 9880395 343022077 /nfs/dbraw/zinc/02/20/77/343022077.db2.gz KQVOXLMITIYKFB-UHFFFAOYSA-N 1 2 185.270 3.468 40 0 AGABLO CCCCc1[nH]c2ccc(C)cc2[nH+]1 13212647 343033650 /nfs/dbraw/zinc/03/36/50/343033650.db2.gz PKWBIPJGJPPPOB-UHFFFAOYSA-N 1 2 188.274 3.214 40 0 AGABLO CCCCc1[nH]c2cc(C)ccc2[nH+]1 13212647 343033652 /nfs/dbraw/zinc/03/36/52/343033652.db2.gz PKWBIPJGJPPPOB-UHFFFAOYSA-N 1 2 188.274 3.214 40 0 AGABLO Cc1c[nH]c(-c2ccc(Cl)cc2)[nH+]1 13285045 343033749 /nfs/dbraw/zinc/03/37/49/343033749.db2.gz PALVXRUKMAHOPW-UHFFFAOYSA-N 1 2 192.649 3.039 40 0 AGABLO CCc1[nH+]cc2ccccc2c1CC 26896220 343090916 /nfs/dbraw/zinc/09/09/16/343090916.db2.gz CVADSWZBULGWCN-UHFFFAOYSA-N 1 2 185.270 3.360 40 0 AGABLO Cc1cc(C)[nH+]c(-c2ccccc2)c1 32222279 343101637 /nfs/dbraw/zinc/10/16/37/343101637.db2.gz YRGAWNRLOJMKTR-UHFFFAOYSA-N 1 2 183.254 3.365 40 0 AGABLO c1ccc2c(-c3[nH]cc[nH+]3)cccc2c1 54439458 343324096 /nfs/dbraw/zinc/32/40/96/343324096.db2.gz XSBINRYSUHFKST-UHFFFAOYSA-N 1 2 194.237 3.230 40 0 in-vitro AGABLO Cc1c[nH+]cc(N(C(C)C)C(C)C)c1 98175577 343705384 /nfs/dbraw/zinc/70/53/84/343705384.db2.gz WVQJAWKXHMRPNS-UHFFFAOYSA-N 1 2 192.306 3.013 40 0 AGABLO Cc1ccc(N(C(C)C)C(C)C)c[nH+]1 98175574 343705388 /nfs/dbraw/zinc/70/53/88/343705388.db2.gz QZGWOHSGYRNIHI-UHFFFAOYSA-N 1 2 192.306 3.013 40 0 AGABLO Cc1cc[nH+]cc1N(C(C)C)C(C)C 98175571 343705436 /nfs/dbraw/zinc/70/54/36/343705436.db2.gz QMIPPELKJFSVPM-UHFFFAOYSA-N 1 2 192.306 3.013 40 0 AGABLO c1ccc(-c2cccn3cc[nH+]c23)cc1 28763466 351421703 /nfs/dbraw/zinc/42/17/03/351421703.db2.gz QXUAAPWZHYNMAM-UHFFFAOYSA-N 1 2 194.237 3.001 40 0 AGABLO c1ccc(-c2ccn3cc[nH+]c3c2)cc1 39377810 351502278 /nfs/dbraw/zinc/50/22/78/351502278.db2.gz NBQCHWTUIBLKCU-UHFFFAOYSA-N 1 2 194.237 3.001 40 0 in-vitro AGABLO CCOc1ccc([NH2+]C2CCC2)cc1 44479885 351538849 /nfs/dbraw/zinc/53/88/49/351538849.db2.gz MNFGMNTTXQDRKI-UHFFFAOYSA-N 1 2 191.274 3.050 40 0 AGABLO c1ccc(-c2ccc3[nH+]ccn3c2)cc1 89201355 351663267 /nfs/dbraw/zinc/66/32/67/351663267.db2.gz ALKXKQNDRZHUCR-UHFFFAOYSA-N 1 2 194.237 3.001 40 0 AGABLO Cc1cc(O)ccc1[NH2+]CC(C)(C)C 70651350 375337431 /nfs/dbraw/zinc/33/74/31/375337431.db2.gz CRLNKIGMTAFKLK-UHFFFAOYSA-N 1 2 193.290 3.159 40 0 AGABLO Cc1cccc2[nH+]c(CC(C)C)[nH]c12 70234929 375332725 /nfs/dbraw/zinc/33/27/25/375332725.db2.gz VSQXQIRKVMGZTK-UHFFFAOYSA-N 1 2 188.274 3.070 40 0 AGABLO Cc1cccc2[nH]c(CC(C)C)[nH+]c12 70234929 375332727 /nfs/dbraw/zinc/33/27/27/375332727.db2.gz VSQXQIRKVMGZTK-UHFFFAOYSA-N 1 2 188.274 3.070 40 0 AGABLO CCOC(=[NH2+])c1cc(C)ccc1Cl 228939549 520392077 /nfs/dbraw/zinc/39/20/77/520392077.db2.gz ULGLQENGUSQNFC-UHFFFAOYSA-N 1 2 197.665 3.010 40 0 AGABLO CCOC(=[NH2+])c1cccc(Cl)c1C 228942193 520392310 /nfs/dbraw/zinc/39/23/10/520392310.db2.gz SVOFQIDQSCSSSY-UHFFFAOYSA-N 1 2 197.665 3.010 40 0 AGABLO