Mrv1652306031606532D          

 22 22  0  0  0  0            999 V2000
    9.9578    3.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974    1.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9578    1.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2278    2.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1476    1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    3.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370    4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877    3.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075    2.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776    2.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375    3.5468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375    5.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569    3.5468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4177    4.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767    4.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569    5.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    3.8586    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
 10  1  1  0  0  0  0
 10  4  1  0  0  0  0
 11  2  1  0  0  0  0
 11  5  2  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  6  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17  8  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 20 15  2  0  0  0  0
 21 15  1  0  0  0  0
 22  7  1  0  0  0  0
 22  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043409

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC=CC(C)=C1N(CCSCC(O)C(O)=O)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO5S/c1-10-4-3-5-11(2)14(10)16(13(19)8-17)6-7-22-9-12(18)15(20)21/h3-5,12,17-18H,6-9H2,1-2H3,(H,20,21)

> <INCHI_KEY>
ITBMGKAFDVZYSP-UHFFFAOYSA-N

> <FORMULA>
C15H21NO5S

> <MOLECULAR_WEIGHT>
327.4

> <EXACT_MASS>
327.114043954

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.665463245220764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-({2-[N-(2,6-dimethylphenyl)-2-hydroxyacetamido]ethyl}sulfanyl)-2-hydroxypropanoic acid

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
0.8171382783333347

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.393333483666623

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.381866114080533

> <JCHEM_PKA_STRONGEST_BASIC>
-3.441109491524454

> <JCHEM_POLAR_SURFACE_AREA>
98.07000000000001

> <JCHEM_REFRACTIVITY>
85.27279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({2-[N-(2,6-dimethylphenyl)-2-hydroxyacetamido]ethyl}sulfanyl)-2-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
metabolite SYN 528702 of Dimethachlor

$$$$