Mrv1652305201900462D          

  8  7  0  0  0  0            999 V2000
   23.7337  -12.6807    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.8772  -10.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1627   -9.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7337  -10.2056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4482  -10.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4482  -11.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7337  -11.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1627  -10.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00371

> <DATABASE_NAME>
YMDB

> <SMILES>
NC(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)

> <INCHI_KEY>
FFFHZYDWPBMWHY-UHFFFAOYSA-N

> <FORMULA>
C4H9NO2S

> <MOLECULAR_WEIGHT>
135.185

> <EXACT_MASS>
135.035399227

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.436789867145489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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>
63.31999999999999

> <JCHEM_REFRACTIVITY>
32.935

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
homocysteine

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00371

> <GENERIC_NAME>
Homocysteine

> <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; homocysteine; L-2-amino-4-mercapto-Butyric acid; L-Homocysteine; Usaf B-12

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