Mrv1718009101812502D          

 12  9  0  0  0  0            999 V2000
    1.6031   -1.5907    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2442    0.9184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9018   -0.3214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156    0.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018   -1.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2003    1.7577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836    0.9184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9018    0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6157   -1.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1879   -1.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7765   -1.5907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001755

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl[H].[H]O[H].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-;;/m1../s1

> <INCHI_KEY>
QIJRTFXNRTXDIP-YBBRRFGFSA-N

> <FORMULA>
C3H10ClNO3S

> <MOLECULAR_WEIGHT>
175.63

> <EXACT_MASS>
175.0069921

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
11.401960115324572

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-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_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>
28.223600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-cysteine hydrate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001755

> <NAME>
D-Cysteine hydrochloride monohydrate

> <DRUG_DRUGBANK_ID>
DB03201

> <DRUG_NAME>
D-Cysteine

> <CAS_NUMBER>
32443-99-5

$$$$