642324
  -OEChem-10051719493D

 22 21  0     1  0  0  0  0  0999 V2000
   -1.0664   -1.2995    0.4568 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.2718   -0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891    0.6583   -0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203    0.1551    0.3156 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5024   -1.2522   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260    0.9121    0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327    0.5543   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806    0.6219   -1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1559    1.7525   -0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614    0.2837   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120    0.6074    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9396   -1.7682   -1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544   -1.5217   -0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668   -1.6534    0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    2.0019    0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023    0.5596    1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886    0.6759    0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006    0.1178   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2754    0.2263    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6145    1.6431   -0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336   -1.7418   -0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575   -1.6026    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02107

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)C[C@@H](C)N

> <INCHI_IDENTIFIER>
InChI=1S/C6H15N/c1-5(2)4-6(3)7/h5-6H,4,7H2,1-3H3/t6-/m1/s1

> <INCHI_KEY>
UNBMPKNTYKDYCG-ZCFIWIBFSA-N

> <FORMULA>
C6H15N

> <MOLECULAR_WEIGHT>
101.19

> <EXACT_MASS>
101.120449485

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9996228218866656

> <JCHEM_AVERAGE_POLARIZABILITY>
13.336904252120501

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-methylpentan-2-amine

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.4020342703333337

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.423289678910429

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
32.7598

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$