Mrv1533004161501552D
13 12 0 0 0 0 999 V2000
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 S 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
6.5704 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2849 2.5559 0.0000 N 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 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9993 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5704 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2849 0.9059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 0.9059 0.0000 O 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
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
6 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341511
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCSCC(NC(C)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO3S/c1-3-4-13-5-7(8(11)12)9-6(2)10/h7H,3-5H2,1-2H3,(H,9,10)(H,11,12)
> <INCHI_KEY>
PSOKBYBSKZWNMI-UHFFFAOYSA-N
> <FORMULA>
C8H15NO3S
> <MOLECULAR_WEIGHT>
205.27
> <EXACT_MASS>
205.077264521
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
28
> <JCHEM_AVERAGE_POLARIZABILITY>
21.816345414502088
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-acetamido-3-(propylsulfanyl)propanoic acid
> <ALOGPS_LOGP>
0.68
> <JCHEM_LOGP>
0.45124885299999934
> <ALOGPS_LOGS>
-1.75
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.065025628394604
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.087597718041783
> <JCHEM_PKA_STRONGEST_BASIC>
-1.9963912389026377
> <JCHEM_POLAR_SURFACE_AREA>
66.4
> <JCHEM_REFRACTIVITY>
51.64020000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.64e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-acetamido-3-(propylsulfanyl)propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$