Mrv1652304272018262D
12 13 0 0 0 0 999 V2000
-2.1975 -0.9021 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
-1.1025 -2.7347 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
-0.4894 -2.1826 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
-1.8170 -2.3222 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 1 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
-1.6455 -1.5152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 4 2 0 0 0 0
2 6 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
4 9 1 0 0 0 0
5 10 1 0 0 0 0
6 11 2 0 0 0 0
7 12 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
10 9 1 6 0 0 0
10 12 1 0 0 0 0
M END
> <DATABASE_ID>
CDB005499
> <DATABASE_NAME>
CDB
> <SMILES>
CN1CCC[C@H]1C1=CN=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
> <INCHI_KEY>
SNICXCGAKADSCV-JTQLQIEISA-N
> <FORMULA>
C10H14N2
> <MOLECULAR_WEIGHT>
162.2316
> <EXACT_MASS>
162.115698458
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
26
> <JCHEM_AVERAGE_POLARIZABILITY>
18.589098097139342
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
> <ALOGPS_LOGP>
0.87
> <JCHEM_LOGP>
1.1625346926666664
> <ALOGPS_LOGS>
-0.24
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_BASIC>
8.57718555213823
> <JCHEM_POLAR_SURFACE_AREA>
16.130000000000003
> <JCHEM_REFRACTIVITY>
49.655
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.33e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
nicoderm CQ
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005499
> <GENERIC_NAME>
Nicotine
$$$$