Mrv1652304272018492D
12 13 0 0 0 0 999 V2000
-2.0625 -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
0.8250 0.0000 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 -1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 -0.7144 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
0.4125 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 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7144 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 4 2 0 0 0 0
3 8 1 0 0 0 0
4 9 1 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
6 7 2 0 0 0 0
6 11 1 0 0 0 0
8 12 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
M END
> <DATABASE_ID>
CDB005727
> <DATABASE_NAME>
CDB
> <SMILES>
CC1=CN=C2N=C(C)C=CC2=C1
> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2/c1-7-5-9-4-3-8(2)12-10(9)11-6-7/h3-6H,1-2H3
> <INCHI_KEY>
DMHYFUIQTGCNJS-UHFFFAOYSA-N
> <FORMULA>
C10H10N2
> <MOLECULAR_WEIGHT>
158.204
> <EXACT_MASS>
158.08439833
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
17.808359428020587
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2,6-dimethyl-1,8-naphthyridine
> <ALOGPS_LOGP>
2.10
> <JCHEM_LOGP>
1.883024157
> <ALOGPS_LOGS>
-2.31
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
1.5853764018589505
> <JCHEM_POLAR_SURFACE_AREA>
25.78
> <JCHEM_REFRACTIVITY>
49.0279
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.75e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethyl-1,8-naphthyridine
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005727
> <GENERIC_NAME>
2,6-Dimethyl-1,8-naphthyridine
$$$$