Mrv2104 05272302092D
18 17 0 0 0 0 999 V2000
1.0461 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 1.8414 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0474 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7618 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4763 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8888 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1908 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9052 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6197 2.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9052 1.0164 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
7.0638 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4763 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2388 2.5559 0.0000 O 0 5 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
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
10 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
M CHG 2 15 -1 18 -1
M END
> <DATABASE_ID>
NP0339800
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CSCCCCCCCC(O)(CC([O-])=O)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1/C12H22O5S/c1-18-8-6-4-2-3-5-7-12(17,11(15)16)9-10(13)14/h17H,2-9H2,1H3,(H,13,14)(H,15,16)/p-2
> <INCHI_KEY>
PWAKELUEEHWVFQ-UHFFFAOYNA-L
> <FORMULA>
C12H20O5S
> <MOLECULAR_WEIGHT>
276.35
> <EXACT_MASS>
276.104242078
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
29.35624054422
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-hydroxy-2-[7-(methylsulfanyl)heptyl]butanedioate
> <JCHEM_LOGP>
2.266190167333333
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
5.6738939712939125
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.866570980020076
> <JCHEM_PKA_STRONGEST_BASIC>
-4.065838485200299
> <JCHEM_POLAR_SURFACE_AREA>
100.49000000000001
> <JCHEM_REFRACTIVITY>
91.4
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-2-[7-(methylsulfanyl)heptyl]butanedioate
> <JCHEM_VEBER_RULE>
0
$$$$