TLX
  Mrv0541 02241214132D          

 18 19  0  0  0  0            999 V2000
   -0.5890   -0.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5890   -0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180   -0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180   -0.0125    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6311    0.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955    1.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4750    1.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035    0.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1254    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8399   -0.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5544    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688   -0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9833    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688   -0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8399   -0.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8311    0.7432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8399    0.5714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 17  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  1  0  0  0
 11 18  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08629

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CC(C)C)CN1CCC[N@@]2CCC[C@@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C13H27N3/c1-11(2)9-12(14)10-16-8-4-7-15-6-3-5-13(15)16/h11-13H,3-10,14H2,1-2H3/t12-,13+/m0/s1

> <INCHI_KEY>
SOQLOPQBSFMPNJ-QWHCGFSZSA-N

> <FORMULA>
C13H27N3

> <MOLECULAR_WEIGHT>
225.3736

> <EXACT_MASS>
225.220497879

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9592404488333963

> <JCHEM_AVERAGE_POLARIZABILITY>
27.68838999716172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(8aR)-octahydropyrrolo[1,2-a]pyrimidin-1-yl]-4-methylpentan-2-amine

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.473924226999999

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.649134032903243

> <JCHEM_POLAR_SURFACE_AREA>
32.5

> <JCHEM_REFRACTIVITY>
69.3348

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08629

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N1-(2-AMINO-4-METHYLPENTYL)OCTAHYDRO-PYRROLO[1,2-A] PYRIMIDINE

$$$$