Mrv0541 05031422542D          

 18 18  0  0  1  0            999 V2000
   -1.7845   -3.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1171   -2.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0486   -0.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361   -1.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736   -0.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634   -2.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986   -2.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886   -2.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3040   -1.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8111   -1.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5736   -2.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986   -0.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2861    0.1165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886   -1.3595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3040   -2.4394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5736   -0.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8111    0.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236   -2.0269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  2  0  0  0  0
 10 12  1  6  0  0  0
 13  5  1  0  0  0  0
 14  9  2  0  0  0  0
 14 11  1  0  0  0  0
 15  6  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 12  2  0  0  0  0
 17 12  1  0  0  0  0
 10 18  1  6  0  0  0
M  END
> <DATABASE_ID>
DB12099

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CCCN)(CC1=CN(CCC)C=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N3O2/c1-2-6-15-8-11(14-9-15)7-10(12(16)17)4-3-5-13/h8-10H,2-7,13H2,1H3,(H,16,17)/t10-/m0/s1

> <INCHI_KEY>
OTDGPKRCQXSTPV-JTQLQIEISA-N

> <FORMULA>
C12H21N3O2

> <MOLECULAR_WEIGHT>
239.314

> <EXACT_MASS>
239.163376931

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.12349699625502367

> <JCHEM_AVERAGE_POLARIZABILITY>
27.00537190343359

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5-amino-2-[(1-propyl-1H-imidazol-4-yl)methyl]pentanoic acid

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-1.4676727237873062

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.208887830483716

> <JCHEM_PKA_STRONGEST_BASIC>
10.205702773829483

> <JCHEM_POLAR_SURFACE_AREA>
81.14

> <JCHEM_REFRACTIVITY>
66.0296

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12099

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
UK-396,082

$$$$