Mrv0541 05061308482D
14 13 0 0 0 0 999 V2000
-0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
11 8 1 0 0 0 0
11 10 2 0 0 0 0
13 10 2 0 0 0 0
14 1 1 0 0 0 0
14 9 1 0 0 0 0
14 12 2 0 0 0 0
M END
> <DATABASE_ID>
FDB014717
> <DATABASE_NAME>
foodb
> <SMILES>
CS(=O)CCCCCCCCN=C=S
> <INCHI_IDENTIFIER>
InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3
> <INCHI_KEY>
BCRXKWOQVFKZAG-UHFFFAOYSA-N
> <FORMULA>
C10H19NOS2
> <MOLECULAR_WEIGHT>
233.394
> <EXACT_MASS>
233.090805615
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
27.586427913795678
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-isothiocyanato-8-methanesulfinyloctane
> <ALOGPS_LOGP>
3.14
> <JCHEM_LOGP>
1.9980457510000005
> <ALOGPS_LOGS>
-3.07
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4516456639782214
> <JCHEM_POLAR_SURFACE_AREA>
29.43
> <JCHEM_REFRACTIVITY>
67.97170000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.98e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-isothiocyanato-8-methanesulfinyloctane
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB014717
> <GENERIC_NAME>
Hirsutin
$$$$