Mrv1909 12161922502D          

  9  6  0  0  1  0            999 V2000
    2.7669   -1.6295    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6037   -0.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107   -0.5039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8252   -0.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183   -0.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037    0.7336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107   -1.3290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5397   -0.5039    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381   -1.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  2  2  0  0  0  0
  5  2  1  0  0  0  0
  4  3  1  0  0  0  0
  3  7  1  1  0  0  0
  8  4  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001754

> <DATABASE_NAME>
drugbank

> <SMILES>
O.Cl.N[C@@H](CS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO2S.ClH.H2O/c4-2(1-7)3(5)6;;/h2,7H,1,4H2,(H,5,6);1H;1H2/t2-;;/m0../s1

> <INCHI_KEY>
QIJRTFXNRTXDIP-JIZZDEOASA-N

> <FORMULA>
C3H10ClNO3S

> <MOLECULAR_WEIGHT>
175.63

> <EXACT_MASS>
175.0069921

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00961289343552374

> <JCHEM_AVERAGE_POLARIZABILITY>
11.40532279226667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-sulfanylpropanoic acid hydrate hydrochloride

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-2.7921332976482773

> <ALOGPS_LOGS>
-0.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.171891903949282

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.345995198078135

> <JCHEM_PKA_STRONGEST_BASIC>
9.053809511128133

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
28.2236

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cysteine hcl

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001754

> <NAME>
Cysteine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00151

> <DRUG_NAME>
Cysteine

> <CAS_NUMBER>
7048-04-6

> <UNII>
ZT934N0X4W

$$$$