173
  Mrv1652309032023502D          

 10 11  0  0  0  0            999 V2000
    3.8596    0.1235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -1.2043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  2  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4279

> <DATABASE_NAME>
t3db

> <SMILES>
NC1=C2NC=NC2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)

> <INCHI_KEY>
GFFGJBXGBJISGV-UHFFFAOYSA-N

> <FORMULA>
C5H5N5

> <MOLECULAR_WEIGHT>
135.1267

> <EXACT_MASS>
135.054495185

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.291219062634639

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7H-purin-6-amine

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-0.5734702306666666

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.29343639321823

> <JCHEM_PKA_STRONGEST_BASIC>
3.6393051728406145

> <JCHEM_POLAR_SURFACE_AREA>
80.48

> <JCHEM_REFRACTIVITY>
38.2195

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vitamin B4

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4279

> <NAME>
Adenine

> <CAS>
73-24-5

> <SYNONYMS>
1,6-Dihydro-6-iminopurine; 1H-Purin-6-amine; 1H-Purine-6-amine; 3,6-Dihydro-6-iminopurine; 6-Amino-1H-purine; 6-Amino-3H-purine; 6-Amino-7H-purine; 6-Amino-9H-purine; 6-Amino-Purine; 6-Aminopurine; 9H-Purin-6-amine; 9H-Purin-6-yl-amin; 9H-Purin-6-ylamine; 9H-Purine-6-amine; A; Ade; Adenin; Adeninimine; Leuco-4; Vitamin B4

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Animal Toxin; Natural Compound; Supplement

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