Mrv1652306222023482D 18 19 0 0 0 0 999 V2000 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 6 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 2 0 0 0 0 8 5 1 0 0 0 0 10 9 2 0 0 0 0 11 1 1 0 0 0 0 11 7 1 0 0 0 0 12 3 2 0 0 0 0 12 5 1 0 0 0 0 13 7 1 0 0 0 0 13 9 1 0 0 0 0 14 8 2 0 0 0 0 14 9 1 0 0 0 0 15 2 1 0 0 0 0 16 4 1 0 0 0 0 17 6 1 0 0 0 0 18 8 1 0 0 0 0 M END > <DATABASE_ID> CDB005167 > <DATABASE_NAME> CDB > <SMILES> OCC(O)C(O)C1=NC2=C(NC1)NC(=N)N=C2O > <INCHI_IDENTIFIER> InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18) > <INCHI_KEY> YQIFAMYNGGOTFB-UHFFFAOYSA-N > <FORMULA> C9H13N5O4 > <MOLECULAR_WEIGHT> 255.2306 > <EXACT_MASS> 255.096753929 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 31 > <JCHEM_AVERAGE_POLARIZABILITY> 23.98996156762375 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-amino-6-(1,2,3-trihydroxypropyl)-1,4,7,8-tetrahydropteridin-4-one > <ALOGPS_LOGP> -1.59 > <JCHEM_LOGP> -3.3354137886666666 > <ALOGPS_LOGS> -2.35 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.244737730644115 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.371218174035606 > <JCHEM_PKA_STRONGEST_BASIC> 0.2826065573151877 > <JCHEM_POLAR_SURFACE_AREA> 152.55999999999997 > <JCHEM_REFRACTIVITY> 69.657 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.15e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-amino-6-(1,2,3-trihydroxypropyl)-7,8-dihydro-1H-pteridin-4-one > <JCHEM_VEBER_RULE> 0 > <Cannabis Database ID> CDB005167 > <GENERIC_NAME> 7,8-Dihydroneopterin $$$$