Mrv1652309042000062D          

  8  7  0  0  0  0            999 V2000
 9993.2233 9993.3504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9993.9374 9993.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6531 9993.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3686 9993.7625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9992.5086 9993.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.7936 9993.3504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.5086 9994.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.2233 9992.5250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4161

> <DATABASE_NAME>
t3db

> <SMILES>
N[C@@H](CCS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1

> <INCHI_KEY>
FFFHZYDWPBMWHY-VKHMYHEASA-N

> <FORMULA>
C4H9NO2S

> <MOLECULAR_WEIGHT>
135.185

> <EXACT_MASS>
135.035399227

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.536000221060835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-sulfanylbutanoic acid

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-2.5764673824810185

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.279400411474743

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.458553724459435

> <JCHEM_PKA_STRONGEST_BASIC>
9.413365429707895

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
32.934999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-homocysteine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4161

> <NAME>
Homocysteine

> <CAS>
454-29-5

> <SYNONYMS>
(+-)-homocysteine; (S)-2-amino-4-mercapto-Butanoate; (S)-2-amino-4-mercapto-Butanoic acid; 2-Amino-4-mercapto-Butanoate; 2-Amino-4-mercapto-Butanoic acid; 2-Amino-4-mercapto-Butyric acid; 2-Amino-4-mercapto-DL-Butyrate; 2-Amino-4-mercapto-DL-Butyric acid; 2-Amino-4-mercaptobutyric acid; 2-Amino-4-sulfanylbutanoate; 2-Amino-4-sulfanylbutanoic acid; D,L-Homocysteine; DL-2-amino-4-mercapto-Butyric acid; DL-2-Amino-4-mercaptobutyric acid; DL-Homocysteine; DL-homocysteine (free base); HCY; Homo-CYS; L-2-Amino-4-mercapto-Butyric acid; L-Homocysteine; Usaf B-12

> <TYPES>
Organic Compound; Amine; Metabolite; Uremic Toxin; Natural Compound

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