AP6
Mrv0541 02231216332D
19 21 0 0 0 0 999 V2000
-1.6599 1.3388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3743 0.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0888 1.3388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3743 0.1013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6599 -0.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6599 -1.1362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9454 0.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9454 0.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2309 -0.3112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4835 0.1013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4835 0.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2309 1.3388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1980 -0.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9125 0.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1980 -1.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6270 -0.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9125 -1.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6270 -1.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4835 -0.4826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 8 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 1 0 0 0
10 19 1 6 0 0 0
11 12 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
M END
> <DATABASE_ID>
DB02911
> <DATABASE_NAME>
drugbank
> <SMILES>
[H][C@]1(CNC2=C(N1)C(N)=NC(N)=N2)C1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C12H14N6/c13-10-9-11(18-12(14)17-10)15-6-8(16-9)7-4-2-1-3-5-7/h1-5,8,16H,6H2,(H5,13,14,15,17,18)/t8-/m0/s1
> <INCHI_KEY>
InChIKey=VEKRIXRQADJFAG-QMMMGPOBSA-N
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
25.394948101520832
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_EXACT_MASS>
242.127994478
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C12H14N6
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(6R)-6-phenyl-5,6,7,8-tetrahydropteridine-2,4-diamine
> <ALOGPS_LOGP>
0.56
> <JCHEM_LOGP>
0.8178561286666666
> <ALOGPS_LOGS>
-2.89
> <JCHEM_MASS>
242.2798
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
19.67014426022517
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.30265381361556
> <JCHEM_PKA_STRONGEST_BASIC>
6.9812900799464455
> <JCHEM_POLAR_SURFACE_AREA>
101.88
> <JCHEM_REFRACTIVITY>
75.39750000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.11e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(6R)-6-phenyl-5,6,7,8-tetrahydropteridine-2,4-diamine
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB02911
> <DRUG_GROUPS>
experimental
> <GENERIC_NAME>
2,4-Diamino-6-Phenyl-5,6,7,8,-Tetrahydropteridine
$$$$