Mrv0541 05061311352D
11 12 0 0 0 0 999 V2000
-0.5837 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1712 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 2.1904 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
4 3 2 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 5 2 0 0 0 0
8 6 2 0 0 0 0
8 7 1 0 0 0 0
9 2 1 0 0 0 0
10 7 1 0 0 0 0
10 9 2 0 0 0 0
11 8 1 0 0 0 0
11 9 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0040034
> <DATABASE_NAME>
hmdb
> <SMILES>
CCC1=NC2=CC=CC=C2S1
> <INCHI_IDENTIFIER>
InChI=1S/C9H9NS/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3
> <INCHI_KEY>
CVULGJIRGZVJHQ-UHFFFAOYSA-N
> <FORMULA>
C9H9NS
> <MOLECULAR_WEIGHT>
163.239
> <EXACT_MASS>
163.045569983
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
17.904372410860535
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-ethyl-1,3-benzothiazole
> <ALOGPS_LOGP>
3.50
> <JCHEM_LOGP>
2.9370723429999996
> <ALOGPS_LOGS>
-2.92
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
2.858825868272198
> <JCHEM_POLAR_SURFACE_AREA>
12.89
> <JCHEM_REFRACTIVITY>
46.1963
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.96e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-1,3-benzothiazole
> <JCHEM_VEBER_RULE>
1
$$$$