384
Mrv1652305271900312D
19 21 0 0 0 0 999 V2000
4.5079 -0.4720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5079 1.1780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9599 1.2066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7073 -0.0766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 1.1780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9503 -1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4202 1.1980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7934 -0.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2223 -0.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 -0.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2223 0.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7934 0.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9599 -0.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 -1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3644 -0.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7073 0.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3644 -1.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -0.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
1 9 1 0 0 0 0
2 11 1 0 0 0 0
2 12 2 0 0 0 0
3 11 2 0 0 0 0
3 16 1 0 0 0 0
4 13 1 0 0 0 0
4 16 2 0 0 0 0
5 12 1 0 0 0 0
6 13 1 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
M END
> <DATABASE_ID>
FDB022755
> <DATABASE_NAME>
foodb
> <SMILES>
NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)
> <INCHI_KEY>
FNYLWPVRPXGIIP-UHFFFAOYSA-N
> <FORMULA>
C12H11N7
> <MOLECULAR_WEIGHT>
253.2626
> <EXACT_MASS>
253.107593387
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
30
> <JCHEM_AVERAGE_POLARIZABILITY>
25.90215754141123
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6-phenylpteridine-2,4,7-triamine
> <ALOGPS_LOGP>
1.21
> <JCHEM_LOGP>
1.1145714720000002
> <ALOGPS_LOGS>
-2.42
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
18.534157164590276
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.876224904751819
> <JCHEM_PKA_STRONGEST_BASIC>
1.8558374088746836
> <JCHEM_POLAR_SURFACE_AREA>
129.62
> <JCHEM_REFRACTIVITY>
75.12590000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.63e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
triamterene
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022755
> <GENERIC_NAME>
Triamterene
$$$$