smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1C(c2nc3ccccc3[nH]2)=C([O-])CN1Cc1ccccc1 ZINC000217426200 201517732 /nfs/dbraw/zinc/51/77/32/201517732.db2.gz LEZUMMOUHPBZJR-UHFFFAOYSA-N -1 3 305.337 2.874 50 70 DFIAHM COc1cccc(C(=O)N[C@@H](C)C[C@H](O)c2ccccc2)c1[O-] ZINC000160692335 425992267 /nfs/dbraw/zinc/99/22/67/425992267.db2.gz WWAOMGBZWUAQJH-WFASDCNBSA-N -1 3 315.369 2.643 50 70 DFIAHM O=S(=O)(Cc1cc(F)ccc1F)[N-]c1ccn2nccc2c1 ZINC000217962122 426565372 /nfs/dbraw/zinc/56/53/72/426565372.db2.gz USEFEKIFGMLTIB-UHFFFAOYSA-N -1 3 323.324 2.554 50 70 DFIAHM COc1cccc(C(=O)N[C@H](C)C[C@H](O)c2ccccc2)c1[O-] ZINC000160692480 425992531 /nfs/dbraw/zinc/99/25/31/425992531.db2.gz WWAOMGBZWUAQJH-DOMZBBRYSA-N -1 3 315.369 2.643 50 70 DFIAHM Cn1ccc(NC(=O)c2c[n-]c3cc(Cl)ccc3c2=O)n1 ZINC000218253369 426568315 /nfs/dbraw/zinc/56/83/15/426568315.db2.gz QTSNYJINVVXAPZ-UHFFFAOYSA-N -1 3 302.721 2.580 50 70 DFIAHM Cn1ccc(NC(=O)c2cnc3cc(Cl)ccc3c2[O-])n1 ZINC000218253369 426568318 /nfs/dbraw/zinc/56/83/18/426568318.db2.gz QTSNYJINVVXAPZ-UHFFFAOYSA-N -1 3 302.721 2.580 50 70 DFIAHM C[C@H](Cc1cccnc1)NC(=O)Cc1ccc([O-])c(Cl)c1 ZINC000217144271 201511558 /nfs/dbraw/zinc/51/15/58/201511558.db2.gz JMXMDNPKFGCLSJ-LLVKDONJSA-N -1 3 304.777 2.731 50 70 DFIAHM O=C(Nc1ccc(OCc2ccccc2)cc1)c1cc(=O)[n-]cn1 ZINC000217794117 542878002 /nfs/dbraw/zinc/87/80/02/542878002.db2.gz ALGWWTBTRUHRNU-UHFFFAOYSA-N -1 3 321.336 2.601 50 70 DFIAHM COc1cccc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c1[O-] ZINC000160692739 425992719 /nfs/dbraw/zinc/99/27/19/425992719.db2.gz WWAOMGBZWUAQJH-IUODEOHRSA-N -1 3 315.369 2.643 50 70 DFIAHM CCCc1cc(CN(C)C(=O)Cc2ccc([O-])c(Cl)c2)[nH]n1 ZINC000217496287 426563798 /nfs/dbraw/zinc/56/37/98/426563798.db2.gz DQDOFZJMZIQMAQ-UHFFFAOYSA-N -1 3 321.808 2.922 50 70 DFIAHM CCCc1cc(CN(C)C(=O)Cc2ccc([O-])c(Cl)c2)n[nH]1 ZINC000217496287 426563802 /nfs/dbraw/zinc/56/38/02/426563802.db2.gz DQDOFZJMZIQMAQ-UHFFFAOYSA-N -1 3 321.808 2.922 50 70 DFIAHM COc1cccc(C(=O)N(Cc2nccs2)C2CC2)c1[O-] ZINC000218014694 426565261 /nfs/dbraw/zinc/56/52/61/426565261.db2.gz MWKKOECZBSKWFT-UHFFFAOYSA-N -1 3 304.371 2.662 50 70 DFIAHM O=C(NCc1nc2ccc(Cl)cc2[nH]1)c1ccc([O-])c(F)c1 ZINC000217597290 542877287 /nfs/dbraw/zinc/87/72/87/542877287.db2.gz UMBUMRQLHPEYEO-UHFFFAOYSA-N -1 3 319.723 2.991 50 70 DFIAHM O=C([O-])[C@H]1[C@@H]2CN(Cc3ccc(OC4CCCC4)cc3)C[C@@H]21 ZINC000217178120 542876192 /nfs/dbraw/zinc/87/61/92/542876192.db2.gz MSBHCJIGYARPGY-FVQHAEBGSA-N -1 3 301.386 2.770 50 70 DFIAHM COc1cccc(C(=O)N[C@@H](C)C[C@@H](O)c2ccccc2)c1[O-] ZINC000160692603 425992452 /nfs/dbraw/zinc/99/24/52/425992452.db2.gz WWAOMGBZWUAQJH-SWLSCSKDSA-N -1 3 315.369 2.643 50 70 DFIAHM O=S(=O)([N-]c1ccccc1-c1cn2ccsc2n1)C1CC1 ZINC000218653814 398345666 /nfs/dbraw/zinc/34/56/66/398345666.db2.gz LTSPAKWCAYRWIW-UHFFFAOYSA-N -1 3 319.411 2.967 50 70 DFIAHM CCOc1ccc(CN2C[C@H]3[C@H](C(=O)[O-])[C@H]3C2)c(OCC)c1C ZINC000217676103 542878046 /nfs/dbraw/zinc/87/80/46/542878046.db2.gz BFLRSQQTRSCYCP-FOLVSLTJSA-N -1 3 319.401 2.555 50 70 DFIAHM