Mrv0541 02231219312D          

 17 16  0  0  1  0            999 V2000
   24.0443  -14.6913    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.3299  -13.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6153  -17.9914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0443  -12.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9008  -16.7539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1878  -14.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4732  -13.0413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0443  -17.1664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3299  -15.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0443  -15.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3299  -16.7539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.7588  -13.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7588  -14.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0443  -13.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6153  -17.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1878  -13.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9023  -13.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
 11  8  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002381

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(=O)NC(CSCC[C@H](N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O5S/c1-5(12)11-7(9(15)16)4-17-3-2-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t6-,7?/m0/s1

> <INCHI_KEY>
QWACVTVBTRSCRL-PKPIPKONSA-N

> <FORMULA>
C9H16N2O5S

> <MOLECULAR_WEIGHT>
264.299

> <EXACT_MASS>
264.077992322

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
26.063235756694866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-[(2-carboxy-2-acetamidoethyl)sulfanyl]butanoic acid

> <ALOGPS_LOGP>
-2.96

> <JCHEM_LOGP>
-3.8146444857372135

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.8354645527222235

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7800148661733748

> <JCHEM_PKA_STRONGEST_BASIC>
9.50226988353556

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
61.01270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-[(2-carboxy-2-acetamidoethyl)sulfanyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002381

> <GENERIC_NAME>
N-Acetylcystathionine

> <SYNONYMS>
N-monoacetylcystathionine; Nac-cysta; S-(2-(acetylamino)-2-carboxyethyl)-L-Homocysteine; S-(L-2-(Acetylamino)-2-carboxyethyl)-L-homocysteine

$$$$