Mrv1652304272019202D
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
-0.4125 -2.1434 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
-1.6500 -1.4290 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 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 10 1 0 0 0 0
4 5 2 0 0 0 0
4 8 1 0 0 0 0
5 11 1 0 0 0 0
6 8 2 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
11 12 2 0 0 0 0
M END
> <DATABASE_ID>
CDB006011
> <DATABASE_NAME>
CDB
> <SMILES>
CC1CN=C(C)C2=C1C=CC(C)=C2
> <INCHI_IDENTIFIER>
InChI=1S/C12H15N/c1-8-4-5-11-9(2)7-13-10(3)12(11)6-8/h4-6,9H,7H2,1-3H3
> <INCHI_KEY>
CPYDJEMYTBSOHJ-UHFFFAOYSA-N
> <FORMULA>
C12H15N
> <MOLECULAR_WEIGHT>
173.259
> <EXACT_MASS>
173.120449487
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
28
> <JCHEM_AVERAGE_POLARIZABILITY>
20.812378254531282
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1,4,7-trimethyl-3,4-dihydroisoquinoline
> <ALOGPS_LOGP>
3.71
> <JCHEM_LOGP>
2.6855136356666667
> <ALOGPS_LOGS>
-3.91
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_BASIC>
8.581650276262447
> <JCHEM_POLAR_SURFACE_AREA>
12.36
> <JCHEM_REFRACTIVITY>
56.23700000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.14e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1,4,7-trimethyl-3,4-dihydroisoquinoline
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB006011
> <GENERIC_NAME>
1,4,7-trimethyl-3,4-dihydro-isoquinoline
$$$$