Mrv1652304272019312D
14 15 0 0 0 0 999 V2000
3.3000 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 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
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
-0.8250 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 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 -0.7144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 5 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
5 11 1 0 0 0 0
6 11 1 0 0 0 0
7 12 2 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
11 13 2 0 0 0 0
12 13 1 0 0 0 0
M END
> <DATABASE_ID>
CDB006120
> <DATABASE_NAME>
CDB
> <SMILES>
CCCCC1=C2C=CN=CC2=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C13H15N/c1-2-3-5-11-6-4-7-12-10-14-9-8-13(11)12/h4,6-10H,2-3,5H2,1H3
> <INCHI_KEY>
JMUATOQMJUSBMD-UHFFFAOYSA-N
> <FORMULA>
C13H15N
> <MOLECULAR_WEIGHT>
185.27
> <EXACT_MASS>
185.120449487
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
29
> <JCHEM_AVERAGE_POLARIZABILITY>
21.91095224452278
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-butylisoquinoline
> <ALOGPS_LOGP>
3.99
> <JCHEM_LOGP>
3.59217753
> <ALOGPS_LOGS>
-3.86
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
5.341525895458226
> <JCHEM_POLAR_SURFACE_AREA>
12.89
> <JCHEM_REFRACTIVITY>
59.1955
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.58e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-butylisoquinoline
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB006120
> <GENERIC_NAME>
5-Butylisoquinoline
$$$$