Mrv0541 05061306282D
8 7 0 0 0 0 999 V2000
-2.4750 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -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 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0 0 0 0
6 1 1 0 0 0 0
6 2 1 0 0 0 0
6 3 1 0 0 0 0
7 4 1 0 0 0 0
7 5 2 0 0 0 0
8 5 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0032341
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(C)CCN=C=S
> <INCHI_IDENTIFIER>
InChI=1S/C6H11NS/c1-6(2)3-4-7-5-8/h6H,3-4H2,1-2H3
> <INCHI_KEY>
JATNWMBUDXLMEO-UHFFFAOYSA-N
> <FORMULA>
C6H11NS
> <MOLECULAR_WEIGHT>
129.223
> <EXACT_MASS>
129.061220047
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
15.21920180678287
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-isothiocyanato-3-methylbutane
> <ALOGPS_LOGP>
3.32
> <JCHEM_LOGP>
2.6805681650000004
> <ALOGPS_LOGS>
-2.91
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7766528726205393
> <JCHEM_POLAR_SURFACE_AREA>
12.36
> <JCHEM_REFRACTIVITY>
39.7513
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.59e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-isothiocyanato-3-methylbutane
> <JCHEM_VEBER_RULE>
1
$$$$