Mrv1652309102122592D
17 19 0 0 0 0 999 V2000
-0.1067 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1067 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6078 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3222 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3222 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6078 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0367 1.1759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0367 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4656 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4656 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4186 -0.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1637 -1.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3387 -1.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0837 -0.5465 0.0000 S 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 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
7 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
13 17 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0243761
> <DATABASE_NAME>
hmdb
> <SMILES>
C1C=CSC1C1CCCCN1C1CCCCC1
> <INCHI_IDENTIFIER>
InChI=1S/C15H25NS/c1-2-7-13(8-3-1)16-11-5-4-9-14(16)15-10-6-12-17-15/h6,12-15H,1-5,7-11H2
> <INCHI_KEY>
PXXOGBVCEDTIHQ-UHFFFAOYSA-N
> <FORMULA>
C15H25NS
> <MOLECULAR_WEIGHT>
251.43
> <EXACT_MASS>
251.170770983
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
42
> <JCHEM_AVERAGE_POLARIZABILITY>
30.580346758687647
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-cyclohexyl-2-(2,3-dihydrothiophen-2-yl)piperidine
> <ALOGPS_LOGP>
4.64
> <JCHEM_LOGP>
3.755622824333333
> <ALOGPS_LOGS>
-4.75
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_BASIC>
11.076783669433379
> <JCHEM_POLAR_SURFACE_AREA>
3.24
> <JCHEM_REFRACTIVITY>
77.4579
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.48e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-cyclohexyl-2-(2,3-dihydrothiophen-2-yl)piperidine
> <JCHEM_VEBER_RULE>
1
$$$$