Mrv0541 02241205012D
13 12 0 0 0 0 999 V2000
2.2836 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1414 2.1434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1414 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 3.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5704 2.1434 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.2849 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9993 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7138 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
5 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0256192
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCN(CC)C(=O)SCCC
> <INCHI_IDENTIFIER>
InChI=1S/C10H21NOS/c1-4-7-8-11(6-3)10(12)13-9-5-2/h4-9H2,1-3H3
> <INCHI_KEY>
SGEJQUSYQTVSIU-UHFFFAOYSA-N
> <FORMULA>
C10H21NOS
> <MOLECULAR_WEIGHT>
203.345
> <EXACT_MASS>
203.134384989
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
24.40362376179931
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
N-butyl-N-ethyl(propylsulfanyl)formamide
> <ALOGPS_LOGP>
3.80
> <JCHEM_LOGP>
3.2472438009999998
> <ALOGPS_LOGS>
-2.94
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002
> <JCHEM_REFRACTIVITY>
60.1226
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.33e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
pebulate
> <JCHEM_VEBER_RULE>
1
$$$$