Mrv0541 05061310502D
16 15 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
4.2868 0.0000 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
5.0013 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
5.7158 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
6.4302 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
7.1447 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
8.5737 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 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
9.2881 -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
10 8 1 0 0 0 0
11 9 1 0 0 0 0
13 10 1 0 0 0 0
13 12 2 0 0 0 0
15 12 2 0 0 0 0
16 1 1 0 0 0 0
16 11 1 0 0 0 0
16 14 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0039082
> <DATABASE_NAME>
hmdb
> <SMILES>
CS(=O)CCCCCCCCCCN=C=S
> <INCHI_IDENTIFIER>
InChI=1S/C12H23NOS2/c1-16(14)11-9-7-5-3-2-4-6-8-10-13-12-15/h2-11H2,1H3
> <INCHI_KEY>
BULCNSNGNSSTBP-UHFFFAOYSA-N
> <FORMULA>
C12H23NOS2
> <MOLECULAR_WEIGHT>
261.447
> <EXACT_MASS>
261.122105743
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
31.845017761986455
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-isothiocyanato-10-methanesulfinyldecane
> <ALOGPS_LOGP>
4.01
> <JCHEM_LOGP>
2.8871830810000003
> <ALOGPS_LOGS>
-3.49
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-2.766915416593993
> <JCHEM_POLAR_SURFACE_AREA>
29.43
> <JCHEM_REFRACTIVITY>
77.17370000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.38e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-isothiocyanato-10-methanesulfinyldecane
> <JCHEM_VEBER_RULE>
0
$$$$