Mrv0541 02231220542D
18 17 0 0 1 0 999 V2000
4.4688 -8.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1970 -8.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8970 -8.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6251 -8.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3251 -8.5265 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.0532 -8.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7532 -8.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4814 -8.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1813 -8.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9095 -8.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6095 -8.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3376 -8.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0376 -8.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8688 -9.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6533 -7.2653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5096 -7.3628 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13.7658 -8.3338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0095 -9.5461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
14 3 1 1 0 0 0
15 4 2 0 0 0 0
16 8 1 0 0 0 0
17 13 1 0 0 0 0
18 13 2 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0047959
> <DATABASE_NAME>
MIME
> <SMILES>
CCC(C)C(=O)SCCC(S)CCCCC(N)=O
> <INCHI_IDENTIFIER>
InChI=1S/C13H25NO2S2/c1-3-10(2)13(16)18-9-8-11(17)6-4-5-7-12(14)15/h10-11,17H,3-9H2,1-2H3,(H2,14,15)
> <INCHI_KEY>
UFNCWFSSEGPJNL-UHFFFAOYSA-N
> <FORMULA>
C13H25NO2S2
> <MOLECULAR_WEIGHT>
291.473
> <EXACT_MASS>
291.132670429
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
33.50074662210743
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
8-[(2-methylbutanoyl)sulfanyl]-6-sulfanyloctanamide
> <ALOGPS_LOGP>
3.67
> <JCHEM_LOGP>
2.9245588693333335
> <ALOGPS_LOGS>
-4.44
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.640352941214918
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.059200810272236
> <JCHEM_PKA_STRONGEST_BASIC>
-0.5791100140301085
> <JCHEM_POLAR_SURFACE_AREA>
60.160000000000004
> <JCHEM_REFRACTIVITY>
81.02899999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.05e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
8-[(2-methylbutanoyl)sulfanyl]-6-sulfanyloctanamide
> <JCHEM_VEBER_RULE>
0
$$$$