22262
  -OEChem-10061700233D

 51 52  0     0  0  0  0  0  0999 V2000
   -2.8574    0.4721   -0.5667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051   -0.0767    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405    0.7135   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0661    1.8737   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0589   -0.3128   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238    0.1640    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847   -1.3101    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0727    1.0035    0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3151    1.9970    1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2372    2.4380   -0.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3562   -0.2962    1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662   -1.7395   -0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265   -2.2611    1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    1.0449    1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8704   -1.6404   -0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937    1.6959   -0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655   -3.6087    0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862    1.8140    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092   -2.9878   -1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3371    2.4649   -1.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568   -3.9719   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333    2.5238   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641   -0.1595    1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349   -1.0888   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5149    1.7629    0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242    0.6770   -1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150    2.4918   -0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9283    0.0566   -0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156    0.2519    1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9495    3.0108    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3583    2.1097    1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7105    1.4142    1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1518    2.2000   -2.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2389    3.5321   -0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182    2.1093   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9227   -1.2219    1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479   -0.4055    1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120    0.4361    1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4720   -1.7568   -1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8335   -2.2564   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144   -2.3428   -0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0861   -1.9903    1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    0.4944    2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2965   -0.9097   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550    1.6661   -1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360   -4.3749    1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9623    1.8593    1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203   -3.2716   -2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542    3.0146   -2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418   -5.0211   -0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2241    3.1216   -0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 27  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  7 13  2  0  0  0  0
  7 15  1  0  0  0  0
  8 14  2  0  0  0  0
  8 16  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  1  0  0  0  0
 14 43  1  0  0  0  0
 15 19  2  0  0  0  0
 15 44  1  0  0  0  0
 16 20  2  0  0  0  0
 16 45  1  0  0  0  0
 17 21  2  0  0  0  0
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 18 22  2  0  0  0  0
 18 47  1  0  0  0  0
 19 21  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13476

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)N(CCC(C1=CC=CC=C1)C1=CC=CC=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H29N/c1-17(2)22(18(3)4)16-15-21(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,17-18,21H,15-16H2,1-4H3

> <INCHI_KEY>
YBJKOPHEJOMRMN-UHFFFAOYSA-N

> <FORMULA>
C21H29N

> <MOLECULAR_WEIGHT>
295.47

> <EXACT_MASS>
295.229999938

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.45806670816337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,3-diphenylpropyl)bis(propan-2-yl)amine

> <ALOGPS_LOGP>
5.16

> <JCHEM_LOGP>
5.615461480666666

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.742833348310596

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
96.93510000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diisopromine

> <JCHEM_VEBER_RULE>
1

$$$$