Mrv0541 05061311372D
8 8 0 0 0 0 999 V2000
1.2822 2.3518 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 1.9393 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
0.1553 -0.1553 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
0.9803 -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
3 1 1 0 0 0 0
5 2 1 0 0 0 0
6 3 1 0 0 0 0
6 4 2 0 0 0 0
7 4 1 0 0 0 0
7 5 2 0 0 0 0
8 5 1 0 0 0 0
8 6 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0033525
> <DATABASE_NAME>
MIME
> <SMILES>
CCC1=CN=C(C)S1
> <INCHI_IDENTIFIER>
InChI=1S/C6H9NS/c1-3-6-4-7-5(2)8-6/h4H,3H2,1-2H3
> <INCHI_KEY>
JIZHATVFRZONHT-UHFFFAOYSA-N
> <FORMULA>
C6H9NS
> <MOLECULAR_WEIGHT>
127.207
> <EXACT_MASS>
127.045569983
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
14.121056636522761
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-ethyl-2-methyl-1,3-thiazole
> <ALOGPS_LOGP>
2.32
> <JCHEM_LOGP>
1.8455328013333332
> <ALOGPS_LOGS>
-2.01
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
4.069971099156741
> <JCHEM_POLAR_SURFACE_AREA>
12.89
> <JCHEM_REFRACTIVITY>
35.2874
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.24e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-ethyl-2-methyl-1,3-thiazole
> <JCHEM_VEBER_RULE>
1
$$$$