Mrv0541 05041405282D          

 18 17  0  0  1  0            999 V2000
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  1  0  0  0
  5 10  1  1  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  7  1  0  0  0  0
 15  2  1  0  0  0  0
 15  5  1  0  0  0  0
  3 16  1  1  0  0  0
  4 17  1  1  0  0  0
  5 18  1  6  0  0  0
M  END
> <DATABASE_ID>
DB03502

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O5S/c8-3(6(11)12)1-5(10)15-2-4(9)7(13)14/h3-5,10H,1-2,8-9H2,(H,11,12)(H,13,14)/t3-,4-,5+/m0/s1

> <INCHI_KEY>
ZGWOKDWPXPPFGS-VAYJURFESA-N

> <FORMULA>
C7H14N2O5S

> <MOLECULAR_WEIGHT>
238.261

> <EXACT_MASS>
238.062342258

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.030104088655372226

> <JCHEM_AVERAGE_POLARIZABILITY>
22.41262389551861

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R)-2-amino-4-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-4-hydroxybutanoic acid

> <ALOGPS_LOGP>
-4.09

> <JCHEM_LOGP>
-6.2564034649989555

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.328798802623147

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.619065943600714

> <JCHEM_PKA_STRONGEST_BASIC>
9.294469400301445

> <JCHEM_POLAR_SURFACE_AREA>
146.87

> <JCHEM_REFRACTIVITY>
52.377

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03502

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01789

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4s)-4-{[(2s)-2-Amino-3-Oxopropyl]Sulfanyl}-L-Homoserinate

$$$$