Mrv1652305271900092D
17 18 0 0 0 0 999 V2000
0.6257 0.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6257 -0.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0942 1.0629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3419 1.0743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0942 -0.5918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3494 -0.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8029 0.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0693 0.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8029 -0.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0732 -0.1772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3494 -1.4098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7742 1.0743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5152 -0.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2239 -0.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5191 -1.4022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2164 0.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9363 -0.5692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
4 8 2 0 0 0 0
5 9 2 0 0 0 0
6 10 1 0 0 0 0
6 11 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
M END
> <DATABASE_ID>
FDB021884
> <DATABASE_NAME>
foodb
> <SMILES>
CC(O)C(O)C1=NC2=C(NC1)N=C(N)NC2=O
> <INCHI_IDENTIFIER>
InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)
> <INCHI_KEY>
FEMXZDUTFRTWPE-UHFFFAOYSA-N
> <FORMULA>
C9H13N5O3
> <MOLECULAR_WEIGHT>
239.2312
> <EXACT_MASS>
239.101839307
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
30
> <JCHEM_AVERAGE_POLARIZABILITY>
23.041007497131407
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-amino-6-(1,2-dihydroxypropyl)-3,4,7,8-tetrahydropteridin-4-one
> <ALOGPS_LOGP>
-1.65
> <JCHEM_LOGP>
-1.947500499333333
> <ALOGPS_LOGS>
-2.17
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.133901876526668
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.624833827208914
> <JCHEM_PKA_STRONGEST_BASIC>
0.5910522300598404
> <JCHEM_POLAR_SURFACE_AREA>
132.32999999999998
> <JCHEM_REFRACTIVITY>
68.31329999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.63e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7,8-dihydrobiopterin
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021884
> <GENERIC_NAME>
Dihydrobiopterin
$$$$