Mrv1652309042000272D
13 14 0 0 0 0 999 V2000
-0.3984 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 -1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 4 2 0 0 0 0
6 4 1 0 0 0 0
8 3 2 0 0 0 0
8 5 1 0 0 0 0
9 6 2 0 0 0 0
9 7 1 0 0 0 0
10 1 1 0 0 0 0
10 3 1 0 0 0 0
10 4 1 0 0 0 0
11 2 1 0 0 0 0
11 5 1 0 0 0 0
11 7 1 0 0 0 0
12 6 1 0 0 0 0
13 7 2 0 0 0 0
M END
> <DATABASE_ID>
FDB000455
> <DATABASE_NAME>
foodb
> <SMILES>
CN1C=NC2=C1C(O)=NC(=O)N2C
> <INCHI_IDENTIFIER>
InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
> <INCHI_KEY>
YAPQBXQYLJRXSA-UHFFFAOYSA-N
> <FORMULA>
C7H8N4O2
> <MOLECULAR_WEIGHT>
180.164
> <EXACT_MASS>
180.06472552
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
16.84759944556188
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
> <ALOGPS_LOGP>
-0.78
> <JCHEM_LOGP>
-0.7693216573333334
> <ALOGPS_LOGS>
-1.37
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.28030481882757
> <JCHEM_PKA_STRONGEST_BASIC>
-0.9071824149877291
> <JCHEM_POLAR_SURFACE_AREA>
67.23
> <JCHEM_REFRACTIVITY>
44.9345
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.76e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
theobromine
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB000455
> <GENERIC_NAME>
Theobromine
$$$$