CS4
  Mrv0541 02241213312D          

 20 20  0  0  0  0            999 V2000
   -3.0953    1.6775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664    1.6775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6664    0.8525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2374    1.6775    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    2.9150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0494    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0494    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7639    0.4400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3349    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349   -0.3850    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809    2.9150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664    2.2614    0.0000 H   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
  2 19  2  0  0  0  0
  3  5  1  0  0  0  0
  3  4  1  1  0  0  0
  3 20  1  1  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 11  1  0  0  0  0
  9 10  2  0  0  0  0
 11 13  2  0  0  0  0
 11 12  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07590

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CSCCC(=O)C1=CC=C(Cl)C(Cl)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H13Cl2NO3S/c13-8-2-1-7(5-9(8)14)11(16)3-4-19-6-10(15)12(17)18/h1-2,5,10H,3-4,6,15H2,(H,17,18)/t10-/m0/s1

> <INCHI_KEY>
WBRMJWLALJKZJY-JTQLQIEISA-N

> <FORMULA>
C12H13Cl2NO3S

> <MOLECULAR_WEIGHT>
322.208

> <EXACT_MASS>
320.999319391

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.007727126692897324

> <JCHEM_AVERAGE_POLARIZABILITY>
31.272835843055105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-amino-3-{[3-(3,4-dichlorophenyl)-3-oxopropyl]sulfanyl}propanoic acid

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
0.16785568592004402

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.19903406899626

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6206809166159042

> <JCHEM_PKA_STRONGEST_BASIC>
9.108377904245616

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
77.1345

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07590

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-[3-(3,4-DICHLOROPHENYL)-3-OXOPROPYL]-L-CYSTEINE

$$$$