Mrv1652304272018492D
13 14 0 0 0 0 999 V2000
0.8250 -1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 2.1434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
2 8 1 0 0 0 0
3 9 1 0 0 0 0
4 7 2 0 0 0 0
4 10 1 0 0 0 0
5 8 1 0 0 0 0
5 11 2 0 0 0 0
6 7 1 0 0 0 0
6 12 2 0 0 0 0
8 13 2 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
M END
> <DATABASE_ID>
CDB005729
> <DATABASE_NAME>
CDB
> <SMILES>
CC1=CC2=C(C)N=C(C)C=C2N=C1
> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2/c1-7-4-10-9(3)13-8(2)5-11(10)12-6-7/h4-6H,1-3H3
> <INCHI_KEY>
PMWLKVFAHRPRED-UHFFFAOYSA-N
> <FORMULA>
C11H12N2
> <MOLECULAR_WEIGHT>
172.231
> <EXACT_MASS>
172.100048394
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
25
> <JCHEM_AVERAGE_POLARIZABILITY>
19.853001655685237
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3,5,7-trimethyl-1,6-naphthyridine
> <ALOGPS_LOGP>
2.36
> <JCHEM_LOGP>
1.6893897716666668
> <ALOGPS_LOGS>
-2.76
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
4.489888982519205
> <JCHEM_POLAR_SURFACE_AREA>
25.78
> <JCHEM_REFRACTIVITY>
52.0466
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.02e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,5,7-trimethyl-1,6-naphthyridine
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005729
> <GENERIC_NAME>
3,5,7-Trimethyl-1,6-naphthyridine
$$$$