Mrv1652304272018302D
12 13 0 0 0 0 999 V2000
-2.0625 2.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 -0.7145 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 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 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
-1.6500 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7145 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
-2.0625 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
2 9 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
4 6 1 0 0 0 0
5 10 2 0 0 0 0
6 11 2 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
10 11 1 0 0 0 0
M END
> <DATABASE_ID>
CDB005541
> <DATABASE_NAME>
CDB
> <SMILES>
CC1=CC2=CC=CC=C2C(C)=N1
> <INCHI_IDENTIFIER>
InChI=1S/C11H11N/c1-8-7-10-5-3-4-6-11(10)9(2)12-8/h3-7H,1-2H3
> <INCHI_KEY>
SNQSGKQEGKHJCZ-UHFFFAOYSA-N
> <FORMULA>
C11H11N
> <MOLECULAR_WEIGHT>
157.216
> <EXACT_MASS>
157.089149358
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
18.257799434039
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1,3-dimethylisoquinoline
> <ALOGPS_LOGP>
2.97
> <JCHEM_LOGP>
2.0077904836666667
> <ALOGPS_LOGS>
-2.41
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_BASIC>
6.7170417965347475
> <JCHEM_POLAR_SURFACE_AREA>
12.89
> <JCHEM_REFRACTIVITY>
49.5343
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.13e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1,3-dimethylisoquinoline
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005541
> <GENERIC_NAME>
1,3-Dimethylisoquinoline
$$$$