smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc([C@@H]2CC(c3ccc(O)cc3[O-])=NN2)ccc1O ZINC000095586498 185381444 /nfs/dbraw/zinc/38/14/44/185381444.db2.gz HEIULSZHDWHAMC-LBPRGKRZSA-N -1 3 300.314 2.251 1 10 DECFHM COc1c([O-])cc2c(c1O)C(=O)C[C@H](c1ccc(O)c(O)c1)O2 ZINC000014643903 560223654 /nfs/dbraw/zinc/22/36/54/560223654.db2.gz UZQWHZRLSLEWHW-GFCCVEGCSA-N -1 3 318.281 2.224 1 10 biogenic,in-vitro DECFHM O=C1c2ccc([O-])c(O)c2C(=O)N1Cc1cc(F)c(F)c(F)c1 ZINC000043066170 183333925 /nfs/dbraw/zinc/33/39/25/183333925.db2.gz MJAOWQUYFUDQEB-UHFFFAOYSA-N -1 3 323.226 2.311 1 10 DECFHM Cc1cc(CN2C(=O)c3ccc([O-])c(O)c3C2=O)ccc1F ZINC000043019729 183329001 /nfs/dbraw/zinc/32/90/01/183329001.db2.gz SNZJPXSPXXYSJH-UHFFFAOYSA-N -1 3 301.273 2.342 1 10 DECFHM O=c1[nH][n-]c(-c2ccccc2)c1C=Nc1cc(-c2ccco2)n[nH]1 ZINC000072179555 191072108 /nfs/dbraw/zinc/07/21/08/191072108.db2.gz PIVAAXLOKAZZMT-BENRWUELSA-N -1 3 319.324 2.500 1 10 DECFHM O=C1c2ccc([O-])c(O)c2C(=O)N1Cc1cccc(F)c1F ZINC000043068570 183333413 /nfs/dbraw/zinc/33/34/13/183333413.db2.gz XONHUDSWPIVNPO-UHFFFAOYSA-N -1 3 305.236 2.172 1 10 DECFHM C[N+](C)(C)Cc1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O ZINC000095587583 185381685 /nfs/dbraw/zinc/38/16/85/185381685.db2.gz FEXFJUAVGJIUNQ-UHFFFAOYSA-O -1 3 312.345 2.079 1 10 DECFHM NC(=S)N1N=C(c2ccccc2[O-])C[C@@H]1c1ccc(O)cc1 ZINC000040424254 183065469 /nfs/dbraw/zinc/06/54/69/183065469.db2.gz PCKXOBFTBPFENG-CQSZACIVSA-N -1 3 313.382 2.493 1 10 DECFHM Cc1c(C(=O)Nc2ccccc2[O-])nnn1Cc1ccccc1O ZINC000040861457 183143778 /nfs/dbraw/zinc/14/37/78/183143778.db2.gz MNYPWFFPPJTNAA-UHFFFAOYSA-N -1 3 324.340 2.298 1 10 DECFHM O=C1c2ccc([O-])c(O)c2C(=O)N1Cc1ccc(F)cc1F ZINC000042920070 183318355 /nfs/dbraw/zinc/31/83/55/183318355.db2.gz VTZMBPXNIGEOGE-UHFFFAOYSA-N -1 3 305.236 2.172 1 10 DECFHM O=C1c2cccc([O-])c2C2=N[C@H](CCCO)Oc3cccc1c32 ZINC000096937632 185392904 /nfs/dbraw/zinc/39/29/04/185392904.db2.gz JQHZTEBFCBBNCR-AWEZNQCLSA-N -1 3 309.321 2.265 1 10 DECFHM [O-]c1c(Cl)c(O)cc2c1C[C@H](O)[C@@H](c1ccc(O)c(O)c1)O2 ZINC000014642756 560101391 /nfs/dbraw/zinc/10/13/91/560101391.db2.gz BHTBHJNGFQRAJI-XHDPSFHLSA-N -1 3 324.716 2.200 1 10 endogenous,in-man DECFHM COc1c2c(cc3c1C(=O)c1c([O-])cccc1C3=O)C[C@@H](O)CC2 ZINC000005836445 181288522 /nfs/dbraw/zinc/28/85/22/181288522.db2.gz XVJWWBRQLNXKLY-JTQLQIEISA-N -1 3 324.332 2.026 1 10 DECFHM O=C1c2cccc([O-])c2C2=N[C@@H](CCCO)Oc3cccc1c32 ZINC000096937633 185393066 /nfs/dbraw/zinc/39/30/66/185393066.db2.gz JQHZTEBFCBBNCR-CQSZACIVSA-N -1 3 309.321 2.265 1 10 DECFHM O=C(NO)N1N=C(c2ccccc2[O-])C[C@H]1c1ccc(O)cc1 ZINC000073169610 191288437 /nfs/dbraw/zinc/28/84/37/191288437.db2.gz KFBWSDJVPXJVAM-AWEZNQCLSA-N -1 3 313.313 2.348 1 10 DECFHM O=C1c2ccc([O-])c(O)c2C(=O)N1Cc1c(F)ccc(F)c1F ZINC000043009606 183326772 /nfs/dbraw/zinc/32/67/72/183326772.db2.gz GIWRCSLENCJWTI-UHFFFAOYSA-N -1 3 323.226 2.311 1 10 DECFHM O=C(NO)N1N=C(c2ccccc2[O-])C[C@H]1c1ccccc1O ZINC000073169338 191288145 /nfs/dbraw/zinc/28/81/45/191288145.db2.gz CGYZEKBYZBJMED-ZDUSSCGKSA-N -1 3 313.313 2.348 1 10 DECFHM NC(=S)N1N=C(c2ccccc2[O-])C[C@H]1c1ccccc1O ZINC000073403394 191311855 /nfs/dbraw/zinc/31/18/55/191311855.db2.gz XJKGSILOBGDHAT-ZDUSSCGKSA-N -1 3 313.382 2.493 1 10 DECFHM O=C1c2cccc(O)c2C(=O)c2c([O-])cc(CN3CCCC3)cc21 ZINC000006093798 181311994 /nfs/dbraw/zinc/31/19/94/181311994.db2.gz FVAHTIRWHXVIPZ-UHFFFAOYSA-N -1 3 323.348 2.469 1 10 DECFHM O=C1c2ccc([O-])c(O)c2C(=O)N1Cc1cc(F)cc(F)c1 ZINC000042919952 183318256 /nfs/dbraw/zinc/31/82/56/183318256.db2.gz VPWNFWIHKHEIID-UHFFFAOYSA-N -1 3 305.236 2.172 1 10 DECFHM O=C1c2ccc([O-])c(O)c2C(=O)N1Cc1ccc(F)c(F)c1F ZINC000042924181 183319011 /nfs/dbraw/zinc/31/90/11/183319011.db2.gz VPADTMDTBUKMSD-UHFFFAOYSA-N -1 3 323.226 2.311 1 10 DECFHM Cc1sc2[nH]c(-c3cc(O)c([O-])cc3O)nc(=O)c2c1C ZINC000096907917 185390797 /nfs/dbraw/zinc/39/07/97/185390797.db2.gz ODJIIGRSMZYNLT-UHFFFAOYSA-N -1 3 304.327 2.385 1 10 DECFHM O=C1c2ccc([O-])c(O)c2C(=O)N1Cc1c(F)cccc1F ZINC000042919953 183318268 /nfs/dbraw/zinc/31/82/68/183318268.db2.gz LIEQFRXBJLZAPA-UHFFFAOYSA-N -1 3 305.236 2.172 1 10 DECFHM [O-]c1c(Cl)c(O)cc2c1C[C@@H](O)[C@@H](c1ccc(O)c(O)c1)O2 ZINC000014642753 560101394 /nfs/dbraw/zinc/10/13/94/560101394.db2.gz BHTBHJNGFQRAJI-IAQYHMDHSA-N -1 3 324.716 2.200 1 10 endogenous,in-man DECFHM COc1ccc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc1[O-] ZINC000006484595 181344726 /nfs/dbraw/zinc/34/47/26/181344726.db2.gz AIRNGFONAMWZBC-FOCLMDBBSA-N -1 3 307.331 2.464 1 10 DECFHM O=c1oc(Oc2ccc(F)cc2F)nn1-c1ccc([O-])c(O)c1 ZINC000043206282 183344351 /nfs/dbraw/zinc/34/43/51/183344351.db2.gz PTJXEVOEBPGYRR-UHFFFAOYSA-N -1 3 322.223 2.307 1 10 DECFHM Cc1cccc(COc2cccc(C=C3C(=O)[N-]NC3=O)c2)c1 ZINC000040938469 183149949 /nfs/dbraw/zinc/14/99/49/183149949.db2.gz PBZLIABQEVGPCQ-UHFFFAOYSA-N -1 3 308.337 2.118 1 10 DECFHM Cc1cccc(COc2cccc(/C=C3\C(=O)[N-]NC3=O)c2)c1 ZINC000040938469 183149953 /nfs/dbraw/zinc/14/99/53/183149953.db2.gz PBZLIABQEVGPCQ-UHFFFAOYSA-N -1 3 308.337 2.118 1 10 DECFHM Cc1cccc(COc2cccc(/C=C3/C(=O)[N-]NC3=O)c2)c1 ZINC000040938469 183149955 /nfs/dbraw/zinc/14/99/55/183149955.db2.gz PBZLIABQEVGPCQ-UHFFFAOYSA-N -1 3 308.337 2.118 1 10 DECFHM O=C1c2ccc([O-])c(O)c2C(=O)N1Cc1ccc(F)c(F)c1 ZINC000042923084 183319313 /nfs/dbraw/zinc/31/93/13/183319313.db2.gz UGTRSOVFRMFZKM-UHFFFAOYSA-N -1 3 305.236 2.172 1 10 DECFHM O=[N+]([O-])c1cc(CN2CCSCC2)c([O-])c2ncccc12 ZINC000096916541 185391585 /nfs/dbraw/zinc/39/15/85/185391585.db2.gz OROKSGKKMUUACX-UHFFFAOYSA-N -1 3 305.359 2.397 1 10 DECFHM COc1cc([C@H]2CC(c3ccc(O)cc3[O-])=NN2)ccc1O ZINC000095586499 185381794 /nfs/dbraw/zinc/38/17/94/185381794.db2.gz HEIULSZHDWHAMC-GFCCVEGCSA-N -1 3 300.314 2.251 1 10 DECFHM COc1c2c(cc3c1C(=O)c1c([O-])cccc1C3=O)C[C@H](O)CC2 ZINC000006483462 181344213 /nfs/dbraw/zinc/34/42/13/181344213.db2.gz XVJWWBRQLNXKLY-SNVBAGLBSA-N -1 3 324.332 2.026 1 10 DECFHM NC(=S)N1N=C(c2ccccc2[O-])C[C@H]1c1ccc(O)cc1 ZINC000029043774 182550012 /nfs/dbraw/zinc/55/00/12/182550012.db2.gz PCKXOBFTBPFENG-AWEZNQCLSA-N -1 3 313.382 2.493 1 10 DECFHM O=C1c2ccc([O-])c(O)c2C(=O)N1Cc1cc(F)c(F)cc1F ZINC000043009070 183326970 /nfs/dbraw/zinc/32/69/70/183326970.db2.gz KCGXGCQJUYUMSK-UHFFFAOYSA-N -1 3 323.226 2.311 1 10 DECFHM O=C1c2ccc([O-])c(O)c2C(=O)N1Cc1cc(F)ccc1F ZINC000043075372 183334241 /nfs/dbraw/zinc/33/42/41/183334241.db2.gz KUAURVQVGCLXAC-UHFFFAOYSA-N -1 3 305.236 2.172 1 10 DECFHM