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)c1ccccc1NCc1ccc([O-])c(Br)c1 ZINC000062700976 184247825 /nfs/dbraw/zinc/24/78/25/184247825.db2.gz JURNDBCFJSPBMI-UHFFFAOYSA-N -1 3 320.230 4.890 10 0 DJAEHM CCSc1ccc(-c2cc([O-])cc(Br)c2)cc1 ZINC000065343889 184325692 /nfs/dbraw/zinc/32/56/92/184325692.db2.gz GSGDZUNSQWJYRE-UHFFFAOYSA-N -1 3 309.228 4.934 10 0 DJAEHM [O-]c1cc(Br)cc(-c2cc(F)cc(Cl)c2)c1 ZINC000065343864 184325680 /nfs/dbraw/zinc/32/56/80/184325680.db2.gz QSELJQZBQWUBDG-UHFFFAOYSA-N -1 3 301.542 4.614 10 0 DJAEHM COc1ccc(-c2cc([O-])cc(Cl)c2)cc1C(F)(F)F ZINC000065343653 184325778 /nfs/dbraw/zinc/32/57/78/184325778.db2.gz ULXISYXLKFFOIN-UHFFFAOYSA-N -1 3 302.679 4.740 10 0 DJAEHM COc1ccc(Cl)c(-c2cc([O-])cc(C(F)(F)F)c2)c1 ZINC000065344305 184326251 /nfs/dbraw/zinc/32/62/51/184326251.db2.gz REWRUMZYHMSXPX-UHFFFAOYSA-N -1 3 302.679 4.740 10 0 DJAEHM CCC1=C(c2ccc(OC)cc2)C(C)(C)Oc2cc([O-])ccc21 ZINC000001639546 560183238 /nfs/dbraw/zinc/18/32/38/560183238.db2.gz YHXWLHMIDZAYPE-UHFFFAOYSA-N -1 3 310.393 4.893 10 0 in-vitro DJAEHM CCCCN(CCCC)c1cc(C)nc2c(C(=O)[O-])cccc12 ZINC000004226579 181085984 /nfs/dbraw/zinc/08/59/84/181085984.db2.gz JPKCJMIGKHZUCR-UHFFFAOYSA-N -1 3 314.429 4.648 10 0 DJAEHM COc1cc(Cl)ccc1-c1cc([O-])cc(C(F)(F)F)c1 ZINC000065344312 184325872 /nfs/dbraw/zinc/32/58/72/184325872.db2.gz VOLCVTFPDOMAGH-UHFFFAOYSA-N -1 3 302.679 4.740 10 0 DJAEHM COc1ccc(Cl)cc1-c1cc([O-])cc(C(F)(F)F)c1 ZINC000065344315 184326053 /nfs/dbraw/zinc/32/60/53/184326053.db2.gz KVEUKCVBNBDXBA-UHFFFAOYSA-N -1 3 302.679 4.740 10 0 DJAEHM COC(=O)N(Cc1ccc(C)cc1)c1c([O-])ccc2ccccc21 ZINC000584656721 337378098 /nfs/dbraw/zinc/37/80/98/337378098.db2.gz QYEIHDZFNZSCQB-UHFFFAOYSA-N -1 3 321.376 4.627 10 0 DJAEHM [O-]c1ccc(-c2ccc3c(O)cccc3c2)cc1C(F)(F)F ZINC000073141782 191282843 /nfs/dbraw/zinc/28/28/43/191282843.db2.gz RBRJVQYANZHRMU-UHFFFAOYSA-N -1 3 304.267 4.937 10 0 DJAEHM CC1(C)Cc2n[n-]c(-c3ccc(Cl)cc3Cl)c2C(=O)C1 ZINC000004169037 181081260 /nfs/dbraw/zinc/08/12/60/181081260.db2.gz NBIAWTBHSHTGQI-UHFFFAOYSA-N -1 3 309.196 4.539 10 0 DJAEHM CC1(C)Cc2[n-]nc(-c3ccc(Cl)cc3Cl)c2C(=O)C1 ZINC000004169037 181081262 /nfs/dbraw/zinc/08/12/62/181081262.db2.gz NBIAWTBHSHTGQI-UHFFFAOYSA-N -1 3 309.196 4.539 10 0 DJAEHM COc1ccc(-c2cc([O-])cc(C(F)(F)F)c2)cc1Cl ZINC000065344309 184326185 /nfs/dbraw/zinc/32/61/85/184326185.db2.gz AJHOWQIYDIYRFF-UHFFFAOYSA-N -1 3 302.679 4.740 10 0 DJAEHM COc1ccc(Nc2[n-]c(=S)nc3ccccc32)cc1Cl ZINC000000425534 563613216 /nfs/dbraw/zinc/61/32/16/563613216.db2.gz ZIDZMWIWJKQCCZ-UHFFFAOYSA-N -1 3 317.801 4.698 10 0 DJAEHM [O-]c1ccccc1C(CCc1ccccc1O)c1ccccc1O ZINC000006095289 181312034 /nfs/dbraw/zinc/31/20/34/181312034.db2.gz CQOZJDNCADWEKH-UHFFFAOYSA-N -1 3 320.388 4.568 10 0 DJAEHM Cc1ccc([O-])c(C(=O)Nc2c(Cl)ccc(C)c2Cl)c1 ZINC000019232883 182110020 /nfs/dbraw/zinc/11/00/20/182110020.db2.gz VTBBKYPSGBSOTI-UHFFFAOYSA-N -1 3 310.180 4.568 10 0 DJAEHM [O-]c1cc(Br)cc(-c2ccccc2C(F)(F)F)c1 ZINC000065343905 184326021 /nfs/dbraw/zinc/32/60/21/184326021.db2.gz PJPZFVQVZVQOAO-UHFFFAOYSA-N -1 3 317.104 4.841 10 0 DJAEHM [O-]c1ccc(-c2cccc(C(F)(F)F)c2)cc1Br ZINC000584612627 337372443 /nfs/dbraw/zinc/37/24/43/337372443.db2.gz NWGQPQNSRYABDO-UHFFFAOYSA-N -1 3 317.104 4.841 10 0 DJAEHM CC1(C)C=Cc2cc3c(cc2O1)oc1c3COc2cc([O-])ccc2-1 ZINC000013360786 563556236 /nfs/dbraw/zinc/55/62/36/563556236.db2.gz JKBQWLWECJXFBS-UHFFFAOYSA-N -1 3 320.344 4.882 10 0 biogenic DJAEHM CC(C)c1cccc(NCc2ccc([O-])c(Br)c2)c1 ZINC000057998094 184065944 /nfs/dbraw/zinc/06/59/44/184065944.db2.gz DKNKSMBLKOYGOK-UHFFFAOYSA-N -1 3 320.230 4.890 10 0 DJAEHM [O-]c1cc(O)ccc1-c1nc2cc(Cl)c(Cl)cc2s1 ZINC000090712680 185311219 /nfs/dbraw/zinc/31/12/19/185311219.db2.gz GFYGOUMJVNSGLA-UHFFFAOYSA-N -1 3 312.177 4.681 10 0 DJAEHM CCSc1ccc(Cl)cc1[N-]C(=O)c1c(C)noc1CC ZINC000105377441 337808176 /nfs/dbraw/zinc/80/81/76/337808176.db2.gz DTTLDERNEZVGPL-UHFFFAOYSA-N -1 3 324.833 4.563 10 0 DJAEHM [O-]c1cc(Br)cc(-c2ccc(F)c(Cl)c2)c1 ZINC000065343865 184325697 /nfs/dbraw/zinc/32/56/97/184325697.db2.gz WZTSIIGAGNZILR-UHFFFAOYSA-N -1 3 301.542 4.614 10 0 DJAEHM [O-]c1cc(-c2ccc(OC(F)(F)F)cc2)cc(C(F)(F)F)c1 ZINC000065344390 184326322 /nfs/dbraw/zinc/32/63/22/184326322.db2.gz XWLJBFLNQSWKBQ-UHFFFAOYSA-N -1 3 322.204 4.977 10 0 DJAEHM CCCCN(CCCC)c1cc(C)nc2cc(C(=O)[O-])ccc21 ZINC000004226523 181085955 /nfs/dbraw/zinc/08/59/55/181085955.db2.gz KTZIIBDKBVWIPM-UHFFFAOYSA-N -1 3 314.429 4.648 10 0 DJAEHM CC(C)c1ccc(NCc2ccc([O-])c(Br)c2)cc1 ZINC000057998020 184066190 /nfs/dbraw/zinc/06/61/90/184066190.db2.gz MQYAJTXFIYRWHN-UHFFFAOYSA-N -1 3 320.230 4.890 10 0 DJAEHM [O-]c1cc(Br)cc(-c2cccc(C(F)(F)F)c2)c1 ZINC000065343906 184325848 /nfs/dbraw/zinc/32/58/48/184325848.db2.gz GOXWEZLOLIOVRL-UHFFFAOYSA-N -1 3 317.104 4.841 10 0 DJAEHM [O-]c1cc(-c2cccc(OC(F)(F)F)c2)cc(C(F)(F)F)c1 ZINC000065344388 184325977 /nfs/dbraw/zinc/32/59/77/184325977.db2.gz BITBDKCELJNEJO-UHFFFAOYSA-N -1 3 322.204 4.977 10 0 DJAEHM [O-]c1cc(NCc2cccs2)ccc1-c1nc2ccccc2o1 ZINC000059720716 184140048 /nfs/dbraw/zinc/14/00/48/184140048.db2.gz REPNSUUYEYZGHN-UHFFFAOYSA-N -1 3 322.389 4.874 10 0 DJAEHM CCOc1ccc(-c2cc([O-])cc(Br)c2)c(C)c1 ZINC000065343876 184325615 /nfs/dbraw/zinc/32/56/15/184325615.db2.gz AAVWEDSTFUHROF-UHFFFAOYSA-N -1 3 307.187 4.529 10 0 DJAEHM Cc1ccc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)c([O-])c1 ZINC000003569963 181036607 /nfs/dbraw/zinc/03/66/07/181036607.db2.gz LFHDSFHIXKYHEK-QPJJXVBHSA-N -1 3 322.191 4.659 10 0 DJAEHM CCCCN(CCCC)c1cc(C)nc2ccc(C(=O)[O-])cc21 ZINC000004226427 181086322 /nfs/dbraw/zinc/08/63/22/181086322.db2.gz INFHULJXYYUVKJ-UHFFFAOYSA-N -1 3 314.429 4.648 10 0 DJAEHM O=c1[nH]cc(-c2ccc(-c3ccccc3)cc2)c2c([O-])cccc12 ZINC000003819957 181046879 /nfs/dbraw/zinc/04/68/79/181046879.db2.gz DIHNZTLSCIDPQW-UHFFFAOYSA-N -1 3 313.356 4.568 10 0 DJAEHM [O-]c1cc(Br)cc(-c2ccc(C(F)(F)F)cc2)c1 ZINC000065343907 184325974 /nfs/dbraw/zinc/32/59/74/184325974.db2.gz PMMARVZFHSLEEJ-UHFFFAOYSA-N -1 3 317.104 4.841 10 0 DJAEHM O=C(Oc1ccccc1)N([O-])c1ccc2c(c1)Cc1ccccc1-2 ZINC000027983203 182502046 /nfs/dbraw/zinc/50/20/46/182502046.db2.gz ZDJAASBEHIQNEY-UHFFFAOYSA-N -1 3 317.344 4.652 10 0 DJAEHM CCOC(=O)N(Cc1ccccc1)c1c([O-])ccc2ccccc21 ZINC000584656744 337378094 /nfs/dbraw/zinc/37/80/94/337378094.db2.gz YWZOTORSEYGXQR-UHFFFAOYSA-N -1 3 321.376 4.709 10 0 DJAEHM