smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CC[C@@H](C)c1cccc(F)c1[O-] 117832402 572794029 /nfs/dbraw/zinc/79/40/29/572794029.db2.gz WIIDJWHRECTNPT-MRVPVSSYSA-N -1 3 180.222 3.211 10 30 AGEEHM CC[C@@H]1CCCC[C@H]1C(Cl)=N[O-] 401904499 573776806 /nfs/dbraw/zinc/77/68/06/573776806.db2.gz NTXDVRIVGBIWKS-HTQZYQBOSA-N -1 3 189.686 3.229 10 30 AGEEHM CC[C@H]1CCCC[C@H]1C(Cl)=N[O-] 401904502 573776994 /nfs/dbraw/zinc/77/69/94/573776994.db2.gz NTXDVRIVGBIWKS-JGVFFNPUSA-N -1 3 189.686 3.229 10 30 AGEEHM CC[C@H]1CCCC[C@@H]1C(Cl)=N[O-] 401904507 573778799 /nfs/dbraw/zinc/77/87/99/573778799.db2.gz NTXDVRIVGBIWKS-YUMQZZPRSA-N -1 3 189.686 3.229 10 30 AGEEHM C=CCc1ccc(Cl)c([O-])c1C 238535053 573838711 /nfs/dbraw/zinc/83/87/11/573838711.db2.gz YFYNOONFWWSLFH-UHFFFAOYSA-N -1 3 182.650 3.083 10 30 AGEEHM [O-]c1cccc2c(CS)csc12 257913281 573959455 /nfs/dbraw/zinc/95/94/55/573959455.db2.gz PZSDSDJRFKDHME-UHFFFAOYSA-N -1 3 196.296 3.037 10 30 AGEEHM C=C(C)COc1cccc([O-])c1Cl 214133542 571721077 /nfs/dbraw/zinc/72/10/77/571721077.db2.gz UVRDQIKNPRBHKF-UHFFFAOYSA-N -1 3 198.649 3.001 10 30 AGEEHM CC1(C(Cl)=N[O-])CCCCCC1 394681719 571907479 /nfs/dbraw/zinc/90/74/79/571907479.db2.gz ZNOAERURBUPMNE-UHFFFAOYSA-N -1 3 189.686 3.373 10 30 AGEEHM C[C@H](C(Cl)=N[O-])C1CCCCC1 379331154 571947993 /nfs/dbraw/zinc/94/79/93/571947993.db2.gz CDJHGOFZQYIKON-ZETCQYMHSA-N -1 3 189.686 3.229 10 30 AGEEHM C[C@@H](C(Cl)=N[O-])C1CCCCC1 379331152 571949158 /nfs/dbraw/zinc/94/91/58/571949158.db2.gz CDJHGOFZQYIKON-SSDOTTSWSA-N -1 3 189.686 3.229 10 30 AGEEHM C#Cc1cc(-c2ccccc2)ccc1[O-] 114901740 572590331 /nfs/dbraw/zinc/59/03/31/572590331.db2.gz KNRVYVZHFDZUJT-UHFFFAOYSA-N -1 3 194.233 3.041 10 30 AGEEHM C=C[C@H](C)c1ccc2cccnc2c1[O-] 238376417 572638568 /nfs/dbraw/zinc/63/85/68/572638568.db2.gz JYLMWVKSKUUTTA-VIFPVBQESA-N -1 3 199.253 3.230 10 30 AGEEHM C=C[C@@H](C)c1ccc2cccnc2c1[O-] 238439723 572719761 /nfs/dbraw/zinc/71/97/61/572719761.db2.gz JYLMWVKSKUUTTA-SECBINFHSA-N -1 3 199.253 3.230 10 30 AGEEHM CC(C)(C)CC(=N[O-])c1ccccc1 254449783 572736234 /nfs/dbraw/zinc/73/62/34/572736234.db2.gz SAXOGJWJNOURPR-UHFFFAOYSA-N -1 3 191.274 3.301 10 30 AGEEHM Cc1c(C#N)c([O-])c2ccccc2c1C 238498658 572749720 /nfs/dbraw/zinc/74/97/20/572749720.db2.gz LXXYOXWTOHPRII-UHFFFAOYSA-N -1 3 197.237 3.034 10 30 AGEEHM C=CCc1c([O-])ccc2ccsc12 306705511 572752367 /nfs/dbraw/zinc/75/23/67/572752367.db2.gz OZIACILMQFPVRK-UHFFFAOYSA-N -1 3 190.267 3.335 10 30 AGEEHM C=CC[C@H](C)c1cccc(F)c1[O-] 117832399 572792925 /nfs/dbraw/zinc/79/29/25/572792925.db2.gz WIIDJWHRECTNPT-QMMMGPOBSA-N -1 3 180.222 3.211 10 30 AGEEHM N#CCCc1ccc2ccccc2c1[O-] 75599856 572881677 /nfs/dbraw/zinc/88/16/77/572881677.db2.gz XUWZNKQSBSVDJN-UHFFFAOYSA-N -1 3 197.237 3.002 10 30 AGEEHM C=C(C)Cc1ccc2cccnc2c1[O-] 75601282 572884997 /nfs/dbraw/zinc/88/49/97/572884997.db2.gz MIADBCOQPBELOT-UHFFFAOYSA-N -1 3 199.253 3.059 10 30 AGEEHM CC(C)(C)C(=N[O-])c1cccc(F)c1 308300051 573167226 /nfs/dbraw/zinc/16/72/26/573167226.db2.gz LQAUNJFHWPKYNO-UHFFFAOYSA-N -1 3 195.237 3.050 10 30 AGEEHM CC(C)C/C=N/c1ccccc1[O-] 90764037 573209561 /nfs/dbraw/zinc/20/95/61/573209561.db2.gz LEWGXXPQWQOKDR-XYOKQWHBSA-N -1 3 177.247 3.141 10 30 AGEEHM C=CC[C@H](C)c1ccc(F)c(F)c1[O-] 715813614 573463470 /nfs/dbraw/zinc/46/34/70/573463470.db2.gz OTECPXPZPYXTSK-ZETCQYMHSA-N -1 3 198.212 3.350 10 30 AGEEHM C=CCc1cc(C)c([O-])c(Cl)c1 238474513 573664954 /nfs/dbraw/zinc/66/49/54/573664954.db2.gz CAJFUWJCUPZQHW-UHFFFAOYSA-N -1 3 182.650 3.083 10 30 AGEEHM CC[C@@H]1CCCC[C@@H]1C(Cl)=N[O-] 401904505 573780273 /nfs/dbraw/zinc/78/02/73/573780273.db2.gz NTXDVRIVGBIWKS-SFYZADRCSA-N -1 3 189.686 3.229 10 30 AGEEHM C=CCc1c([O-])c(C)c(C)c(F)c1F 238542191 573856068 /nfs/dbraw/zinc/85/60/68/573856068.db2.gz KBLCSCDZNWQCPK-UHFFFAOYSA-N -1 3 198.212 3.016 10 30 AGEEHM CC(C)c1ccc(C(=O)C=C[O-])cc1 110898780 573985927 /nfs/dbraw/zinc/98/59/27/573985927.db2.gz FZIYUTILVIFFAZ-BQYQJAHWSA-N -1 3 190.242 3.064 10 30 AGEEHM C=C(C)c1cc2c(C)coc2cc1[O-] 2504784 166131200 /nfs/dbraw/zinc/13/12/00/166131200.db2.gz KDLIPWWHUVBHFS-UHFFFAOYSA-N -1 3 188.226 3.480 10 30 AGEEHM C=C(C)c1cc(Cl)ccc1[O-] 75557216 166132560 /nfs/dbraw/zinc/13/25/60/166132560.db2.gz KOZRSORBIMWTRJ-UHFFFAOYSA-N -1 3 168.623 3.079 10 30 AGEEHM C=CCc1ccc2ccccc2c1[O-] 27194618 166208295 /nfs/dbraw/zinc/20/82/95/166208295.db2.gz ZHOKFMVXIRHAMR-UHFFFAOYSA-N -1 3 184.238 3.274 10 30 AGEEHM CCC(C)(C)/C(=N/[O-])c1ccccc1 136519 342927724 /nfs/dbraw/zinc/92/77/24/342927724.db2.gz LLBHBSCZGABHDL-ACCUITESSA-N -1 3 191.274 3.301 10 30 AGEEHM C=CCc1cc(C)cc(Cl)c1[O-] 54350003 343321994 /nfs/dbraw/zinc/32/19/94/343321994.db2.gz WSPROWIXZQORLB-UHFFFAOYSA-N -1 3 182.650 3.083 10 30 AGEEHM C=CC(C)(C)/C(=N\[O-])c1ccccc1 205958481 344375108 /nfs/dbraw/zinc/37/51/08/344375108.db2.gz MICDPXOGQSFTTD-QBFSEMIESA-N -1 3 189.258 3.077 10 30 AGEEHM CCC/C(=N\[O-])c1ccc(Cl)cc1 217575781 344403447 /nfs/dbraw/zinc/40/34/47/344403447.db2.gz PIHRYNRUTPAUHI-ZRDIBKRKSA-N -1 3 197.665 3.318 10 30 AGEEHM [O-]c1ccccc1N=Cc1ccccc1 254289947 344935634 /nfs/dbraw/zinc/93/56/34/344935634.db2.gz GRWIZXASAOKOEZ-UHFFFAOYSA-N -1 3 197.237 3.143 10 30 AGEEHM C=C(C)c1ccc(Cl)cc1[O-] 584638401 346738568 /nfs/dbraw/zinc/73/85/68/346738568.db2.gz XYMNOCOMTYQYGS-UHFFFAOYSA-N -1 3 168.623 3.079 10 30 AGEEHM C=CCc1ccc2sccc2c1[O-] 34450142 351440879 /nfs/dbraw/zinc/44/08/79/351440879.db2.gz RVRFCEKIMJDBMQ-UHFFFAOYSA-N -1 3 190.267 3.335 10 30 AGEEHM C=C(C)Cc1c(Cl)ccc(C)c1[O-] 575456616 352231220 /nfs/dbraw/zinc/23/12/20/352231220.db2.gz LRBBQGBMJYUZTN-UHFFFAOYSA-N -1 3 196.677 3.473 10 30 AGEEHM C=C(C)Cc1cc(C)cc(Cl)c1[O-] 575563595 352691615 /nfs/dbraw/zinc/69/16/15/352691615.db2.gz PJKFVOJZPDEJGL-UHFFFAOYSA-N -1 3 196.677 3.473 10 30 AGEEHM [O-]c1cccc2cc(CS)sc12 257906422 573937802 /nfs/dbraw/zinc/93/78/02/573937802.db2.gz OZZFTQTWKOVFPM-UHFFFAOYSA-N -1 3 196.296 3.037 10 30 AGEEHM