Mrv0541 05061311402D
14 16 0 0 0 0 999 V2000
0.2046 -1.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7054 1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9604 0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1624 1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0925 0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8985 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9694 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4084 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4595 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3464 0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5214 0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6014 -0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2665 -0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9339 -0.6855 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
5 4 2 0 0 0 0
6 2 1 0 0 0 0
7 4 1 0 0 0 0
8 3 1 0 0 0 0
9 1 1 0 0 0 0
9 5 1 0 0 0 0
10 6 2 0 0 0 0
11 7 2 0 0 0 0
11 10 1 0 0 0 0
12 8 2 0 0 0 0
12 10 1 0 0 0 0
13 9 2 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
14 13 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0040164
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1=C2SC3=CC=CC=C3C2=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C13H10S/c1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11/h2-8H,1H3
> <INCHI_KEY>
NICUQYHIOMMFGV-UHFFFAOYSA-N
> <FORMULA>
C13H10S
> <MOLECULAR_WEIGHT>
198.283
> <EXACT_MASS>
198.05032101
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_AVERAGE_POLARIZABILITY>
22.26438755010281
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6-methyl-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
> <ALOGPS_LOGP>
4.70
> <JCHEM_LOGP>
4.458274845
> <ALOGPS_LOGS>
-4.42
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-8.73208827847609
> <JCHEM_POLAR_SURFACE_AREA>
0
> <JCHEM_REFRACTIVITY>
60.6736
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.46e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-methyl-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
> <JCHEM_VEBER_RULE>
1
$$$$