Mrv0541 02231220542D
18 17 0 0 0 0 999 V2000
12.4343 -4.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1454 -4.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7231 -4.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4343 -3.3644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13.8565 -4.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0121 -4.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6094 -4.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0121 -3.3644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
15.3204 -4.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0315 -4.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0315 -5.4558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8263 -4.2010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3010 -2.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5899 -3.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8788 -2.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3010 -2.1095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1677 -3.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8788 -2.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
3 6 1 0 0 0 0
5 7 1 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
8 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
13 16 2 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0047957
> <DATABASE_NAME>
MIME
> <SMILES>
CC(C)CC(=O)SCCC(S)CCCCC(N)=O
> <INCHI_IDENTIFIER>
InChI=1S/C13H25NO2S2/c1-10(2)9-13(16)18-8-7-11(17)5-3-4-6-12(14)15/h10-11,17H,3-9H2,1-2H3,(H2,14,15)
> <INCHI_KEY>
KMUSXGCRMMQDBP-UHFFFAOYSA-N
> <FORMULA>
C13H25NO2S2
> <MOLECULAR_WEIGHT>
291.473
> <EXACT_MASS>
291.132670429
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
33.88628635156876
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
8-[(3-methylbutanoyl)sulfanyl]-6-sulfanyloctanamide
> <ALOGPS_LOGP>
3.35
> <JCHEM_LOGP>
2.6685916873333335
> <ALOGPS_LOGS>
-4.43
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.64136740256065
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.059200822546359
> <JCHEM_PKA_STRONGEST_BASIC>
-0.579109915468308
> <JCHEM_POLAR_SURFACE_AREA>
60.160000000000004
> <JCHEM_REFRACTIVITY>
81.0031
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.08e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
8-[(3-methylbutanoyl)sulfanyl]-6-sulfanyloctanamide
> <JCHEM_VEBER_RULE>
0
$$$$