14289
Mrv0541 12191221462D
20 20 0 0 0 0 999 V2000
3.7935 1.6500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8075 0.2558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5827 -0.5014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2540 0.0681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4751 0.0681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1463 -0.5014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2540 -1.7182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5827 -1.1487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1463 -1.1487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4751 -1.7182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0357 -2.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6934 -2.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 3 1 0 0 0 0
2 9 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0059892
> <DATABASE_NAME>
hmdb
> <SMILES>
[H]C1([H])C([H])([H])C([H])([H])C([H])(N=C=S)C([H])([H])C1([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C7H11NS/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2
> <INCHI_KEY>
MZSJGCPBOVTKHR-UHFFFAOYSA-N
> <FORMULA>
C7H11NS
> <MOLECULAR_WEIGHT>
141.234
> <EXACT_MASS>
141.061220047
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
16.061006149650517
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
isothiocyanatocyclohexane
> <ALOGPS_LOGP>
3.58
> <JCHEM_LOGP>
2.868920585666667
> <ALOGPS_LOGS>
-3.44
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-3.407961836712935
> <JCHEM_POLAR_SURFACE_AREA>
12.36
> <JCHEM_REFRACTIVITY>
42.3433
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.11e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
cyclohexane, isothiocyanato-
> <JCHEM_VEBER_RULE>
1
$$$$