Mrv1909 02252023122D          

 15 15  0  0  0  0            999 V2000
   -1.4533    0.3763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2380   -0.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2380    0.6313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859    0.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229   -0.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479   -0.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533   -0.4486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7389   -0.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900   -0.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   -0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189   -0.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334   -0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334    0.3763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -0.8611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  3  5  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03775

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1NC(=O)N[C@@H]1CCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1

> <INCHI_KEY>
AUTOLBMXDDTRRT-JGVFFNPUSA-N

> <FORMULA>
C10H18N2O3

> <MOLECULAR_WEIGHT>
214.2615

> <EXACT_MASS>
214.131742452

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9957068916193984

> <JCHEM_AVERAGE_POLARIZABILITY>
23.15226202416082

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
0.7256986656666673

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.825802330845216

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.634655499494166

> <JCHEM_PKA_STRONGEST_BASIC>
-1.76812975512201

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
54.398

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mesoxalic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03775

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01280

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dethiobiotin

> <SYNONYMS>
(+)-dethiobiotin; (4R-cis)-5-methyl-2-oxo-4-imidazolidinehexanoic acid; (4R,5S)-5-methyl-2-oxo-4-imidazolidinehexanoic acid; (4R,5S)-dethiobiotin; d-Dethiobiotin

$$$$