Mrv1652304272018162D
10 10 0 0 0 0 999 V2000
-0.4125 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 2.1435 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 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 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 0.0000 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 6 1 0 0 0 0
4 5 2 0 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
7 9 2 0 0 0 0
8 10 2 0 0 0 0
9 10 1 0 0 0 0
M END
> <DATABASE_ID>
CDB005399
> <DATABASE_NAME>
CDB
> <SMILES>
CCCCC1=CC=CC=N1
> <INCHI_IDENTIFIER>
InChI=1S/C9H13N/c1-2-3-6-9-7-4-5-8-10-9/h4-5,7-8H,2-3,6H2,1H3
> <INCHI_KEY>
ADSOSINJPNKUJK-UHFFFAOYSA-N
> <FORMULA>
C9H13N
> <MOLECULAR_WEIGHT>
135.21
> <EXACT_MASS>
135.104799423
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
16.43916448544629
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-butylpyridine
> <ALOGPS_LOGP>
3.01
> <JCHEM_LOGP>
2.476616735
> <ALOGPS_LOGS>
-1.30
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
5.596102237199665
> <JCHEM_POLAR_SURFACE_AREA>
12.89
> <JCHEM_REFRACTIVITY>
42.3215
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.72e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
pyridine, 2-butyl-
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005399
> <GENERIC_NAME>
2-Butyl-pyridine
$$$$