3575
Mrv0541 02231217022D
18 20 0 0 0 0 999 V2000
3.2006 0.0355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9758 -0.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6903 -0.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2614 -0.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6903 -1.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2614 -1.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5685 -0.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0573 0.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9758 -1.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3884 0.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7933 -0.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2820 1.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 0.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9758 1.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2134 0.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3884 1.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6259 1.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2134 1.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 10 1 0 0 0 0
3 5 1 0 0 0 0
4 6 1 0 0 0 0
5 9 1 0 0 0 0
6 9 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
12 13 1 0 0 0 0
14 16 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0256399
> <DATABASE_NAME>
hmdb
> <SMILES>
C1CCN(CC1)C1(CCCCC1)C1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2
> <INCHI_KEY>
JTJMJGYZQZDUJJ-UHFFFAOYSA-N
> <FORMULA>
C17H25N
> <MOLECULAR_WEIGHT>
243.3871
> <EXACT_MASS>
243.198699805
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
29.66010499711261
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-(1-phenylcyclohexyl)piperidine
> <ALOGPS_LOGP>
5.31
> <JCHEM_LOGP>
4.488047959999999
> <ALOGPS_LOGS>
-4.87
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_BASIC>
10.642481023087806
> <JCHEM_POLAR_SURFACE_AREA>
3.24
> <JCHEM_REFRACTIVITY>
77.64650000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.25e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
selma
> <JCHEM_VEBER_RULE>
1
$$$$