Mrv0541 05061311362D
10 10 0 0 0 0 999 V2000
-1.6351 -1.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0198 0.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1501 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3297 -0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -0.1553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0997 0.6294 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 4 1 0 0 0 0
6 2 1 0 0 0 0
7 3 1 0 0 0 0
7 6 2 0 0 0 0
8 5 1 0 0 0 0
9 6 1 0 0 0 0
9 8 2 0 0 0 0
10 7 1 0 0 0 0
10 8 1 0 0 0 0
M END
> <DATABASE_ID>
FDB019760
> <DATABASE_NAME>
foodb
> <SMILES>
CCCC1=NC(C)=C(C)S1
> <INCHI_IDENTIFIER>
InChI=1S/C8H13NS/c1-4-5-8-9-6(2)7(3)10-8/h4-5H2,1-3H3
> <INCHI_KEY>
VCGGTZJUUXVOOJ-UHFFFAOYSA-N
> <FORMULA>
C8H13NS
> <MOLECULAR_WEIGHT>
155.261
> <EXACT_MASS>
155.076870111
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
18.40176019218371
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4,5-dimethyl-2-propyl-1,3-thiazole
> <ALOGPS_LOGP>
3.39
> <JCHEM_LOGP>
2.677438817333333
> <ALOGPS_LOGS>
-2.77
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
3.846119731599012
> <JCHEM_POLAR_SURFACE_AREA>
12.89
> <JCHEM_REFRACTIVITY>
44.5828
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.62e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4,5-dimethyl-2-propyl-1,3-thiazole
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB019760
> <GENERIC_NAME>
4,5-Dimethyl-2-propylthiazole
$$$$