24916881
  -OEChem-10051722403D

 38 38  0     1  0  0  0  0  0999 V2000
   -1.8553   -1.6357   -1.1882 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9476    0.2590   -2.0876 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642   -0.3841    0.4729 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503   -1.7225    0.0224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9106    0.0630    0.4085 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4681    0.2517    0.2207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9190    0.3471    0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104   -0.5461    1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8016    1.2048   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349   -0.6683    0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2251    1.3741    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806    0.1753    1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220   -0.4498   -1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3117    0.1301    0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372   -1.5212   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4741    1.3068   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067    1.8158   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0542    1.2642    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3411   -0.6605    0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9229    0.7850    1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0162   -1.5562    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457   -0.0593    2.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8383    0.7669   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3509    2.1992   -0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8162    1.9941   -0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2483    1.8127    1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444    1.0910    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5427    0.4309    1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9892   -0.6887    0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014   -2.1581   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8800   -0.4411   -0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9017    0.1834    0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4952   -0.5459    1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039    2.1260   -0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862    1.0035   -1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5979    1.0303   -0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    2.1579    0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0016    2.6570   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  2  0  0  0  0
  5 11  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <DATABASE_ID>
DB12099

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OTDGPKRCQXSTPV-JTQLQIEISA-N/SDF?record_type=3d

> <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

$$$$