Mrv0541 05031422312D          

 21 21  0  0  1  0            999 V2000
    1.6484    2.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342    3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486    2.6153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2005    3.3054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8948    3.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0210    3.2191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9631    3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565    2.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486    1.7903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5059    3.8866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9810    3.8483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6776    2.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631    3.8528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    2.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716    1.7980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    4.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803    2.6153    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486    3.4403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417    2.6827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9379    2.2040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785    2.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  1  0  0  0
  7  3  1  0  0  0  0
  8  6  1  0  0  0  0
  3  9  1  1  0  0  0
  6 10  1  1  0  0  0
 11  5  1  0  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  8  1  0  0  0  0
 16  4  1  0  0  0  0
 16 11  1  0  0  0  0
 17  2  1  0  0  0  0
  5 17  1  1  0  0  0
  3 18  1  1  0  0  0
  4 19  1  6  0  0  0
  5 20  1  6  0  0  0
  6 21  1  1  0  0  0
M  END
> <DATABASE_ID>
DB04323

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CS[C@]1([H])C[C@@]([H])(ON1)[C@]([H])(N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15N3O5S/c9-3(7(12)13)2-17-5-1-4(16-11-5)6(10)8(14)15/h3-6,11H,1-2,9-10H2,(H,12,13)(H,14,15)/t3-,4+,5+,6-/m0/s1

> <INCHI_KEY>
YLODKYYPRFTBNK-KCDKBNATSA-N

> <FORMULA>
C8H15N3O5S

> <MOLECULAR_WEIGHT>
265.287

> <EXACT_MASS>
265.073241295

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0440032718783771

> <JCHEM_AVERAGE_POLARIZABILITY>
24.88235829642815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-{[(3R,5R)-5-[(S)-amino(carboxy)methyl]-1,2-oxazolidin-3-yl]sulfanyl}propanoic acid

> <ALOGPS_LOGP>
-4.10

> <JCHEM_LOGP>
-5.98858426711849

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.829657844767799

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0955754883716458

> <JCHEM_PKA_STRONGEST_BASIC>
9.214690815559637

> <JCHEM_POLAR_SURFACE_AREA>
147.89999999999998

> <JCHEM_REFRACTIVITY>
68.47540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04323

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00242

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-3-(Cystein-S-Yl)-Isoxazolidin-5-Yl-Acetic Acid

$$$$