Mrv1652305261923512D          

 12 13  0  0  0  0            999 V2000
   28.7018  -13.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2728  -16.0401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.9873  -14.8025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1969  -14.5512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7018  -16.0401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1969  -15.8789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.2728  -14.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9873  -15.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7018  -14.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4163  -15.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4163  -14.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6784  -15.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0003282

> <DATABASE_NAME>
bmdb

> <SMILES>
CN1C(N)=NC2=C(NC=N2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9)

> <INCHI_KEY>
RFLVMTUMFYRZCB-UHFFFAOYSA-N

> <FORMULA>
C6H7N5O

> <MOLECULAR_WEIGHT>
165.1527

> <EXACT_MASS>
165.065059871

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.360458747348375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-1-methyl-6,7-dihydro-1H-purin-6-one

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
-0.8832736693333332

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.260245839599168

> <JCHEM_PKA_STRONGEST_BASIC>
0.2844112059186009

> <JCHEM_POLAR_SURFACE_AREA>
87.37

> <JCHEM_REFRACTIVITY>
44.231199999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-1-methyl-7H-purin-6-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0003282

> <GENERIC_NAME>
1-Methylguanine

> <SYNONYMS>
1-methyl-(8CI)-guanine; 1-methyl-guanine; N1-Methylguanine; rRNA containing N1-methylguanine

$$$$