Mrv0541 02231218592D
10 11 0 0 0 0 999 V2000
4.9673 -12.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9742 -11.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6812 -13.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2603 -13.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6908 -11.5055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2603 -11.4986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3979 -12.7457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5464 -12.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4048 -11.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5464 -11.9121 0.0000 C 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 2 0 0 0 0
4 8 1 0 0 0 0
5 9 2 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
M END
> <DATABASE_ID>
FDB022495
> <DATABASE_NAME>
foodb
> <SMILES>
C1CNC2=C(N1)C=NC=N2
> <INCHI_IDENTIFIER>
InChI=1S/C6H8N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4,8H,1-2H2,(H,7,9,10)
> <INCHI_KEY>
IDAICLIJTRXNER-UHFFFAOYSA-N
> <FORMULA>
C6H8N4
> <MOLECULAR_WEIGHT>
136.1545
> <EXACT_MASS>
136.074896276
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
13.525091304224391
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5,6,7,8-tetrahydropteridine
> <ALOGPS_LOGP>
0.29
> <JCHEM_LOGP>
-0.5817757026666666
> <ALOGPS_LOGS>
-1.98
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.350342459637382
> <JCHEM_PKA_STRONGEST_BASIC>
5.4225876325351114
> <JCHEM_POLAR_SURFACE_AREA>
49.84
> <JCHEM_REFRACTIVITY>
41.4544
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.43e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5,6,7,8-tetrahydropteridine
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022495
> <GENERIC_NAME>
Tetrahydropteridine
$$$$