Mrv0541 05061311382D
11 11 0 0 0 0 999 V2000
1.2822 3.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0059 -1.5764 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
1.2822 2.3518 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
1.2352 0.6294 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
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
-0.0997 0.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -0.1553 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
7 2 1 0 0 0 0
7 3 1 0 0 0 0
8 5 1 0 0 0 0
8 6 2 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
10 9 2 0 0 0 0
11 6 1 0 0 0 0
11 9 1 0 0 0 0
M END
> <DATABASE_ID>
NP0335502
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCC1=CSC(=N1)C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C9H15NS/c1-4-5-8-6-11-9(10-8)7(2)3/h6-7H,4-5H2,1-3H3
> <INCHI_KEY>
RQVTUZSNNLPWLJ-UHFFFAOYSA-N
> <FORMULA>
C9H15NS
> <MOLECULAR_WEIGHT>
169.287
> <EXACT_MASS>
169.092520175
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
20.185812546927075
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(propan-2-yl)-4-propyl-1,3-thiazole
> <ALOGPS_LOGP>
3.84
> <JCHEM_LOGP>
3.275100133333333
> <ALOGPS_LOGS>
-3.12
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
3.1394417946837363
> <JCHEM_POLAR_SURFACE_AREA>
12.89
> <JCHEM_REFRACTIVITY>
48.7279
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.28e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-isopropyl-4-propyl-1,3-thiazole
> <JCHEM_VEBER_RULE>
1
$$$$