smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCCCCCCCCn1cc[n+](CC(P(=O)([O-])O)[P@@](=O)([O-])O)c1 ZINC000095590546 563190072 /nfs/dbraw/zinc/19/00/72/563190072.db2.gz CUPZTHYYFPEPRZ-UHFFFAOYSA-O -1 2 439.450 3.768 1 30 IHEFLM CCCCCCCCCCCCCn1cc[n+](CC(P(=O)([O-])O)[P@](=O)([O-])O)c1 ZINC000095590546 563190073 /nfs/dbraw/zinc/19/00/73/563190073.db2.gz CUPZTHYYFPEPRZ-UHFFFAOYSA-O -1 2 439.450 3.768 1 30 IHEFLM CCN1C(=O)[C@](c2c(C)[n-]n(-c3ccccc3)c2=O)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000040379404 563099518 /nfs/dbraw/zinc/09/95/18/563099518.db2.gz WRMRRJYVWNKAIL-JOCHJYFZSA-N -1 2 447.457 3.779 1 30 IHEFLM CCN1C(=O)[C@@](c2c(C)[n-]n(-c3ccccc3)c2=O)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000040379405 563099551 /nfs/dbraw/zinc/09/95/51/563099551.db2.gz WRMRRJYVWNKAIL-QFIPXVFZSA-N -1 2 447.457 3.779 1 30 IHEFLM CCCCCCCCCCCC(=O)OCCCCN(O)C(=O)CO[P@@](=O)([O-])O ZINC000064446821 563153132 /nfs/dbraw/zinc/15/31/32/563153132.db2.gz SEIMCLOQPHTQIO-UHFFFAOYSA-N -1 2 425.459 3.558 1 30 IHEFLM CCCCCCCCCCCC(=O)OCCCCN(O)C(=O)CO[P@](=O)([O-])O ZINC000064446821 563153133 /nfs/dbraw/zinc/15/31/33/563153133.db2.gz SEIMCLOQPHTQIO-UHFFFAOYSA-N -1 2 425.459 3.558 1 30 IHEFLM