A3M
  Mrv0541 02231215482D          

 13 13  0  0  0  0            999 V2000
    0.9744    1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7195    0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055    0.8217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605    1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5904    0.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549   -0.5994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7398   -1.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042   -2.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109    0.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656   -0.6857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5603   -1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356   -0.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  7 13  1  6  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01884

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(C(C)C)C(=O)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N2O/c1-7(2)8(10)9(12)11-5-3-4-6-11/h7-8H,3-6,10H2,1-2H3/t8-/m0/s1

> <INCHI_KEY>
IHBAVXVTGLANPI-QMMMGPOBSA-N

> <FORMULA>
C9H18N2O

> <MOLECULAR_WEIGHT>
170.252

> <EXACT_MASS>
170.141913208

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9698301978193709

> <JCHEM_AVERAGE_POLARIZABILITY>
19.771404805090327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-methyl-1-(pyrrolidin-1-yl)butan-1-one

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
0.3549908909999999

> <ALOGPS_LOGS>
0.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.507123239286798

> <JCHEM_POLAR_SURFACE_AREA>
46.33

> <JCHEM_REFRACTIVITY>
48.649499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01884

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00369

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-3-Methyl-1-Pyrrolidin-1-Yl-Butan-1-One

$$$$