DTB
  Mrv0541 02231217102D          

 17 17  0  0  0  0            999 V2000
   -2.4716   -0.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921   -0.0222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9196    0.5047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659    0.1691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2521   -0.6514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0591   -0.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390   -1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514    0.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2631    0.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775    0.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6920    0.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065    0.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1209    0.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8354    0.5816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1209   -0.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1964    0.7522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070   -0.4421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  6  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  6  0  0  0
  5 17  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>
[H][C@@]1(C)NC(=O)N[C@]1([H])CCCCCC(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>
InChIKey=AUTOLBMXDDTRRT-JGVFFNPUSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.15226203645272

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
214.131742452

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H18N2O3

> <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_MASS>
214.2615

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.825802330845217

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.634655499494166

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7681297551220103

> <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>
(4R,5S)-dethiobiotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03775

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Dethiobiotin

$$$$