smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])[C@H](O)CCCCCC/C=C\CCCCCC[C@@H](O)C(=O)[O-] ZINC000022057730 202078770 /nfs/dbraw/zinc/07/87/70/202078770.db2.gz VUMVUTUEGSVYTI-AYYPDYFKSA-N -2 0 344.448 3.115 10 0 in-vitro EGAERL CC[C@H](Cc1cccc(-c2ccc(C(=O)[O-])cc2CO)c1)C(=O)[O-] ZINC000574099062 317561218 /nfs/dbraw/zinc/56/12/18/317561218.db2.gz GHWKTCGQHUTBGZ-CYBMUJFWSA-N -2 0 328.364 3.197 10 0 EGAERL CCc1cc2c(ncnc2Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)s1 ZINC000020326472 202037512 /nfs/dbraw/zinc/03/75/12/202037512.db2.gz BOWOOWQCWBNGNJ-UHFFFAOYSA-N -2 0 343.364 3.394 10 0 EGAERL Cc1cc(S(=O)(=O)[N-]c2ccccc2CCCC(=O)[O-])c(C)o1 ZINC000281840498 275581330 /nfs/dbraw/zinc/58/13/30/275581330.db2.gz LLTBRDCEEVIEJV-UHFFFAOYSA-N -2 0 337.397 3.105 10 0 EGAERL Cc1cc(S(=O)(=O)[N-]c2cccc(Cl)c2C(=O)[O-])c(C)o1 ZINC000345095909 456924206 /nfs/dbraw/zinc/92/42/06/456924206.db2.gz 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Cc1sc(/C=C\c2cccc(O[C@@H](C)C(=O)[O-])c2)nc1C(=O)[O-] ZINC000352025030 165197195 /nfs/dbraw/zinc/19/71/95/165197195.db2.gz BWDSAWWGGANZDJ-NMTCXDENSA-N -2 0 333.365 3.172 10 0 EGAERL Cc1cc(C)c([N-]S(=O)(=O)c2c(C)cccc2F)c(C(=O)[O-])c1 ZINC000548198407 314985773 /nfs/dbraw/zinc/98/57/73/314985773.db2.gz OMYAJNKAOKPSFW-UHFFFAOYSA-N -2 0 337.372 3.250 10 0 EGAERL Cc1noc(C2CC2)c1[N-]S(=O)(=O)c1cccc(Cl)c1[O-] ZINC000571732509 317237772 /nfs/dbraw/zinc/23/77/72/317237772.db2.gz ADWUINJXGHOFSI-UHFFFAOYSA-N -2 0 328.777 3.020 10 0 EGAERL Cc1ccc2cccnc2c1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1 ZINC000349741229 457034923 /nfs/dbraw/zinc/03/49/23/457034923.db2.gz DFVXDNAUKFCODE-UHFFFAOYSA-N -2 0 342.376 3.042 10 0 EGAERL Cc1cccc(F)c1S(=O)(=O)Nc1c(Cl)cccc1C(=O)[O-] ZINC000548197707 458853806 /nfs/dbraw/zinc/85/38/06/458853806.db2.gz MZEBDIFOFOEOET-UHFFFAOYSA-N -2 0 343.763 3.287 10 0 EGAERL Cc1cc(S(=O)(=O)[N-]c2c(C)c(Cl)ccc2C(=O)[O-])c(C)o1 ZINC000681562098 550014708 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Cc1c(NS(=O)(=O)c2cccc3cnccc32)cccc1C(=O)[O-] ZINC000324914098 456675795 /nfs/dbraw/zinc/67/57/95/456675795.db2.gz QMIJKNNSXXDNSU-UHFFFAOYSA-N -2 0 342.376 3.042 10 0 EGAERL O=C([O-])c1ccc(F)cc1[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000013313225 546514268 /nfs/dbraw/zinc/51/42/68/546514268.db2.gz OISWEKQIVSVEPC-UHFFFAOYSA-N -2 0 335.765 3.040 10 0 EGAERL O=C([O-])c1ccc2c(c1)[n-]c(=S)n(CCCc1ccccc1)c2=O ZINC000070460409 203078214 /nfs/dbraw/zinc/07/82/14/203078214.db2.gz PYSCFJFIDKSDMN-UHFFFAOYSA-N -2 0 340.404 3.016 10 0 EGAERL Cc1c([N-]S(=O)(=O)c2cccc(Cl)c2[O-])cnn1CC(C)C ZINC000451022560 310155966 /nfs/dbraw/zinc/15/59/66/310155966.db2.gz BUIRYBWGVKDWNE-UHFFFAOYSA-N -2 0 343.836 3.007 10 0 EGAERL COc1ccc(Sc2ccc(OC)c(C(=O)[O-])c2)cc1C(=O)[O-] ZINC000039137009 453942642 /nfs/dbraw/zinc/94/26/42/453942642.db2.gz UBPGVZHDIVRNCN-UHFFFAOYSA-N -2 0 334.349 3.251 10 0 EGAERL O=C([O-])c1cc([N-]S(=O)(=O)c2ccco2)cc(Cl)c1Cl ZINC000358839443 456998020 /nfs/dbraw/zinc/99/80/20/456998020.db2.gz 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