Mrv1652306031608152D          

 19 19  0  0  1  0            999 V2000
    1.7540    3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681    3.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806    2.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389    3.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    2.2771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8974    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286    1.9415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6001    1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3251    2.2771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847    0.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    0.5825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    2.2771    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    2.6896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255    1.7280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  1  1  6  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
  9 11  1  6  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  8  2  0  0  0  0
 14 10  2  0  0  0  0
 15 11  2  0  0  0  0
 16 11  1  0  0  0  0
 17  6  1  0  0  0  0
 17  8  1  0  0  0  0
  7 18  1  1  0  0  0
  9 19  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM044445

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@](C)(CSC(C)=O)C(=O)N1CCC[C@@]1([H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO4S/c1-7(6-17-8(2)13)10(14)12-5-3-4-9(12)11(15)16/h7,9H,3-6H2,1-2H3,(H,15,16)/t7-,9+/m1/s1

> <INCHI_KEY>
ZNQRGUYIKSRYCI-APPZFPTMSA-N

> <FORMULA>
C11H17NO4S

> <MOLECULAR_WEIGHT>
259.32

> <EXACT_MASS>
259.087829205

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
26.374256422473426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2S)-3-(acetylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.5675287876666669

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7653338693305876

> <JCHEM_PKA_STRONGEST_BASIC>
-1.270334304179272

> <JCHEM_POLAR_SURFACE_AREA>
74.68

> <JCHEM_REFRACTIVITY>
64.10270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2S)-3-(acetylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
(S)-1-[3-(acetylthio)-2-methyl-1-oxopropyl]-L-proline

> <CAS>
64838-55-7

$$$$