Mrv1652306031606362D          

 15 16  0  0  0  0            999 V2000
    1.3222    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -0.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -0.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1836   -0.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -1.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043112

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)C1CC(CN1)SC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO2S/c13-11(14)10-6-9(7-12-10)15-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)

> <INCHI_KEY>
PCIUUPKYZVILEM-UHFFFAOYSA-N

> <FORMULA>
C11H13NO2S

> <MOLECULAR_WEIGHT>
223.29

> <EXACT_MASS>
223.066699837

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
23.131095157702013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(phenylsulfanyl)pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
-0.8817957531294179

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7514178549631398

> <JCHEM_PKA_STRONGEST_BASIC>
10.786770855625242

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
60.113200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(phenylsulfanyl)pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
L-Proline, 4-(phenylthio)-, (4S)-

> <CAS>
81653-77-2

$$$$