5288103
  -OEChem-10051720393D

 33 33  0     1  0  0  0  0  0999 V2000
    2.1213   -0.6634   -0.0754 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.7075   -0.6879    0.3110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1076    0.1812   -0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393   -2.1431    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5773    0.2534   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5994    0.7145   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223   -1.4239    0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4448   -0.6831   -0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0319    1.2549    0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0272    0.7748   -0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8027   -0.6164   -0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3898    1.3216    0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2752    0.3858    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0122    1.3317    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5812   -0.2799    1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108   -0.1817   -1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154    1.2263   -0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174   -2.7356    1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092   -2.6376   -0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274   -2.2190    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4583    1.2527    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0896    1.2783   -0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166   -2.4973    0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760   -1.0836    1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9949   -1.3714    0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0899   -1.4637   -1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507    1.9866    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2693    0.3472   -1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4924   -1.3439   -0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7576    2.1014    1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3325    0.4379    0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0266    1.3476   -0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8273    1.7765    1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  2  0  0  0  0
  9 27  1  0  0  0  0
 10 14  2  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04677

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C)(CC1=CC=CC=C1)N(C)CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h4-9,12H,1,10-11H2,2-3H3/t12-/m1/s1

> <INCHI_KEY>
BVYBGDRWIWQPOV-GFCCVEGCSA-N

> <FORMULA>
C13H19N

> <MOLECULAR_WEIGHT>
189.2967

> <EXACT_MASS>
189.151749613

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9934260349375799

> <JCHEM_AVERAGE_POLARIZABILITY>
22.73072457594005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl[(2R)-1-phenylpropan-2-yl](prop-2-en-1-yl)amine

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.3511286360000003

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.17930814578297

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
62.93720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$