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)c(O)c2c1C(=O)c1cccc([O-])c1C2=O ZINC000005535005 170109982 /nfs/dbraw/zinc/10/99/82/170109982.db2.gz ZUWBZCJYSGRWOD-UHFFFAOYSA-N -1 3 284.267 2.190 1 10 CECFHM CCC[C@]1(OC)OC(=O)c2c1cc([O-])c(O)c2C ZINC000072178996 176334482 /nfs/dbraw/zinc/33/44/82/176334482.db2.gz CHYNVNQRYJSKBG-ZDUSSCGKSA-N -1 3 252.266 2.176 1 10 in-vitro CECFHM O=c1[nH]c2cc(O)ccc2n1Cc1cc(Cl)ccc1[O-] ZINC000029397551 171596845 /nfs/dbraw/zinc/59/68/45/171596845.db2.gz JCZMTIXQFOLTQS-UHFFFAOYSA-N -1 3 290.706 2.443 1 10 CECFHM NS(=O)(=O)c1ccc(NN=C2C=CC(=O)C([O-])=C2)cc1 ZINC000006041672 170170955 /nfs/dbraw/zinc/17/09/55/170170955.db2.gz OVFNJGSXFVWDJP-CCEZHUSRSA-N -1 3 293.304 2.161 1 10 CECFHM COc1ccc([O-])c2c1C(=O)c1coc(C)c1C2=O ZINC000014490613 560221955 /nfs/dbraw/zinc/22/19/55/560221955.db2.gz QRJSQPCKVDNLNN-UHFFFAOYSA-N -1 3 258.229 2.078 1 10 biogenic,in-vitro CECFHM CO[C@]12C=C[C@H](CC1)[C@H]1C(=O)c3cccc([O-])c3C(=O)[C@@H]12 ZINC000004568280 169984858 /nfs/dbraw/zinc/98/48/58/169984858.db2.gz DTYOKLBFUMXVCM-GBACBWQJSA-N -1 3 284.311 2.369 1 10 CECFHM O=C1c2c(ccc(O)c2[O-])CN1C1Cc2ccccc2C1 ZINC000045334455 175360839 /nfs/dbraw/zinc/36/08/39/175360839.db2.gz IJHLSOWFWJZOJD-UHFFFAOYSA-N -1 3 281.311 2.221 1 10 CECFHM [O-]c1cccc2c1CN1CCc3cc(O)c(O)cc3[C@@H]1C2 ZINC000096930031 185132523 /nfs/dbraw/zinc/13/25/23/185132523.db2.gz SJCUJBCYBXGZOY-AWEZNQCLSA-N -1 3 283.327 2.459 1 10 CECFHM COc1c(C)cc(O)c2c1C(=O)c1cccc([O-])c1C2=O ZINC000014814381 560226536 /nfs/dbraw/zinc/22/65/36/560226536.db2.gz NNCFIAAUBKRACV-UHFFFAOYSA-N -1 3 284.267 2.190 1 10 biogenic,in-vitro CECFHM O=c1cc(CNCc2ccccc2)oc2ccc(O)c([O-])c12 ZINC000071341145 176130513 /nfs/dbraw/zinc/13/05/13/176130513.db2.gz XPKUNHMCCOXFDZ-UHFFFAOYSA-N -1 3 297.310 2.494 1 10 CECFHM O=c1c(O)ccc2oc(CNCc3ccccc3)cc([O-])c1-2 ZINC000071341145 176130515 /nfs/dbraw/zinc/13/05/15/176130515.db2.gz XPKUNHMCCOXFDZ-UHFFFAOYSA-N -1 3 297.310 2.494 1 10 CECFHM COc1cccc2c1C(=O)c1c([O-])c(OC)c(C)cc1C2=O ZINC000014814130 277459381 /nfs/dbraw/zinc/45/93/81/277459381.db2.gz QEDHFSLDPVSXCP-UHFFFAOYSA-N -1 3 298.294 2.493 1 10 CECFHM Cc1cc(N)c2oc(-c3ccc([O-])c(O)c3)c(O)c(=O)c2c1 ZINC000028822426 581091381 /nfs/dbraw/zinc/09/13/81/581091381.db2.gz UWMQPYVHFSVPRM-UHFFFAOYSA-N -1 3 299.282 2.467 1 10 CECFHM Cc1cc([O-])c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O ZINC000038778360 174155505 /nfs/dbraw/zinc/15/55/05/174155505.db2.gz PKUBGLYEOAJPEG-UHFFFAOYSA-N -1 3 268.268 2.490 1 10 CECFHM COc1cc2c(c(O)c1C)C(=O)c1c([O-])cc(C)cc1C2=O ZINC000014779932 560226301 /nfs/dbraw/zinc/22/63/01/560226301.db2.gz XNUGMXPCSPSWTH-UHFFFAOYSA-N -1 3 298.294 2.499 1 10 biogenic,in-vitro CECFHM O=C(Nc1ccc(O)c([O-])c1)c1coc2ccccc2c1=O ZINC000072113007 176317894 /nfs/dbraw/zinc/31/78/94/176317894.db2.gz JABMQYLMUUGRPZ-UHFFFAOYSA-N -1 3 297.266 2.457 1 10 CECFHM O=C1C[C@H](c2ccc(O)cc2)Oc2c(O)c([O-])cc(O)c21 ZINC000014728446 560225468 /nfs/dbraw/zinc/22/54/68/560225468.db2.gz NUNODKNZSZKXGY-GFCCVEGCSA-N -1 3 288.255 2.216 1 10 biogenic,in-vitro CECFHM COc1ccc2c(c1)C(=O)c1ccc(OC)c([O-])c1C2=O ZINC000014775112 560226133 /nfs/dbraw/zinc/22/61/33/560226133.db2.gz BPNMEZKFWZNCLT-UHFFFAOYSA-N -1 3 284.267 2.185 1 10 biogenic,in-vitro CECFHM [O-]c1cc(O)ccc1C1=NN[C@@H](c2cccc(O)c2)C1 ZINC000095590853 185014641 /nfs/dbraw/zinc/01/46/41/185014641.db2.gz SAZRINUAYIPJNY-CYBMUJFWSA-N -1 3 270.288 2.242 1 10 CECFHM O=C1c2ccc([O-])c(O)c2C(=O)N1[C@@H]1CCc2ccccc21 ZINC000045321673 175359783 /nfs/dbraw/zinc/35/97/83/175359783.db2.gz ANEUNEGOGJPVGI-GFCCVEGCSA-N -1 3 295.294 2.381 1 10 CECFHM [O-]c1cccc2c1CN1CCc3cc(O)c(O)cc3[C@H]1C2 ZINC000096930032 185132205 /nfs/dbraw/zinc/13/22/05/185132205.db2.gz SJCUJBCYBXGZOY-CQSZACIVSA-N -1 3 283.327 2.459 1 10 CECFHM O=C(NC1CCCC1)c1ncoc1-c1ccc([O-])c(O)c1 ZINC000040866066 174426148 /nfs/dbraw/zinc/42/61/48/174426148.db2.gz IRMGGOONQBEZFX-UHFFFAOYSA-N -1 3 288.303 2.425 1 10 CECFHM COc1ccc2c(c1)C(=O)c1c([O-])c(C)ccc1C2=O ZINC000013334402 560214495 /nfs/dbraw/zinc/21/44/95/560214495.db2.gz GKXGWTUBIPVNKR-UHFFFAOYSA-N -1 3 268.268 2.485 1 10 biogenic,in-vitro CECFHM COc1cc2c(c([O-])c1OC)C(=O)c1cc(C)ccc1C2=O ZINC000014814073 560226555 /nfs/dbraw/zinc/22/65/55/560226555.db2.gz JJRFFTIWGDNKLS-UHFFFAOYSA-N -1 3 298.294 2.493 1 10 biogenic,in-vitro CECFHM NC(=O)N1N=C(c2ccccc2[O-])C[C@H]1c1ccccc1O ZINC000073169336 176458536 /nfs/dbraw/zinc/45/85/36/176458536.db2.gz ABTKTFNKOBFIJS-ZDUSSCGKSA-N -1 3 297.314 2.328 1 10 CECFHM [O-]c1cc(O)ccc1C1=NN[C@H](c2ccc(O)cc2)C1 ZINC000095589706 185014051 /nfs/dbraw/zinc/01/40/51/185014051.db2.gz PMVTZXKZZOVTPW-ZDUSSCGKSA-N -1 3 270.288 2.242 1 10 CECFHM COc1ccc2c(c1)C(=O)c1ccc(C)c([O-])c1C2=O ZINC000095912161 560057318 /nfs/dbraw/zinc/05/73/18/560057318.db2.gz ZCTCGTFXFYPWNX-UHFFFAOYSA-N -1 3 268.268 2.485 1 10 biogenic,in-vitro CECFHM COc1ccc2c(c1)C(=O)c1c([O-])cc(C)cc1C2=O ZINC000013334404 560214525 /nfs/dbraw/zinc/21/45/25/560214525.db2.gz CBDWBGCZJGOSMX-UHFFFAOYSA-N -1 3 268.268 2.485 1 10 biogenic,in-vitro CECFHM O=C1c2ccc([O-])c(O)c2C(=O)N1[C@H]1CCc2ccccc21 ZINC000045245930 175336396 /nfs/dbraw/zinc/33/63/96/175336396.db2.gz ANEUNEGOGJPVGI-LBPRGKRZSA-N -1 3 295.294 2.381 1 10 CECFHM COc1cc2c(c([O-])c1C)C(=O)c1ccccc1C2=O ZINC000013334379 560214506 /nfs/dbraw/zinc/21/45/06/560214506.db2.gz ZWSWHELBROHJAN-UHFFFAOYSA-N -1 3 268.268 2.485 1 10 biogenic,in-vitro CECFHM O=C1c2cc3ncsc3cc2C(=O)c2c(O)ccc([O-])c21 ZINC000006002879 170167320 /nfs/dbraw/zinc/16/73/20/170167320.db2.gz HTGXOYBESBPOSI-UHFFFAOYSA-N -1 3 297.291 2.483 1 10 CECFHM O=C1c2cc3scnc3cc2C(=O)c2c(O)ccc([O-])c21 ZINC000006002879 170167322 /nfs/dbraw/zinc/16/73/22/170167322.db2.gz HTGXOYBESBPOSI-UHFFFAOYSA-N -1 3 297.291 2.483 1 10 CECFHM [O-]c1cc(O)ccc1C1=NN[C@@H](c2ccc(O)cc2)C1 ZINC000095589707 185014590 /nfs/dbraw/zinc/01/45/90/185014590.db2.gz PMVTZXKZZOVTPW-CYBMUJFWSA-N -1 3 270.288 2.242 1 10 CECFHM [O-]c1cc(O)ccc1C1=NN[C@H](c2cccc(O)c2)C1 ZINC000095590852 185014490 /nfs/dbraw/zinc/01/44/90/185014490.db2.gz SAZRINUAYIPJNY-ZDUSSCGKSA-N -1 3 270.288 2.242 1 10 CECFHM