Mrv1652304272018292D
11 12 0 0 0 0 999 V2000
1.6500 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
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
0.8250 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
-0.8250 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 0.7145 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 N 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 8 1 0 0 0 0
4 9 2 0 0 0 0
5 6 2 0 0 0 0
5 10 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 10 2 0 0 0 0
9 10 1 0 0 0 0
M END
> <DATABASE_ID>
CDB005526
> <DATABASE_NAME>
CDB
> <SMILES>
CC1=C2C=CN=CC2=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C10H9N/c1-8-3-2-4-9-7-11-6-5-10(8)9/h2-7H,1H3
> <INCHI_KEY>
QHRZMGDJNNDMGZ-UHFFFAOYSA-N
> <FORMULA>
C10H9N
> <MOLECULAR_WEIGHT>
143.189
> <EXACT_MASS>
143.073499294
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
20
> <JCHEM_AVERAGE_POLARIZABILITY>
15.885296472342961
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-methylisoquinoline
> <ALOGPS_LOGP>
2.61
> <JCHEM_LOGP>
2.258471535
> <ALOGPS_LOGS>
-1.91
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
5.390491867501519
> <JCHEM_POLAR_SURFACE_AREA>
12.89
> <JCHEM_REFRACTIVITY>
45.3925
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.76e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-methylisoquinoline
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005526
> <GENERIC_NAME>
5-Methylisoquinoline
$$$$