Mrv1652309032023522D 18 20 0 0 1 0 999 V2000 0.9372 -0.2267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9372 -1.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2227 -1.4642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2226 -2.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9371 -2.7017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6516 -2.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6516 -1.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4362 -1.2093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9211 -1.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4362 -2.5442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6911 -3.3290 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2062 -3.9963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6911 -4.6639 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4361 -5.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9882 -6.0616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4757 -4.4089 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1432 -4.8939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4758 -3.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 10 1 1 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 1 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 M END > <DATABASE_ID> CDB004801 > <DATABASE_NAME> CDB > <SMILES> NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](CO)O3)C2=NC=N1 > <INCHI_IDENTIFIER> InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1 > <INCHI_KEY> OLXZPDWKRNYJJZ-RRKCRQDMSA-N > <FORMULA> C10H13N5O3 > <MOLECULAR_WEIGHT> 251.2419 > <EXACT_MASS> 251.101839307 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 31 > <JCHEM_AVERAGE_POLARIZABILITY> 24.236037685868787 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol > <ALOGPS_LOGP> -0.95 > <JCHEM_LOGP> -1.1903258086666668 > <ALOGPS_LOGS> -1.37 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.785037392135134 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.886733808608756 > <JCHEM_PKA_STRONGEST_BASIC> 3.9409008296129784 > <JCHEM_POLAR_SURFACE_AREA> 119.30999999999999 > <JCHEM_REFRACTIVITY> 61.68489999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.07e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-deoxyadenosine > <JCHEM_VEBER_RULE> 0 > <Cannabis Database ID> CDB004801 > <GENERIC_NAME> Deoxyadenosine $$$$