72141
  -OEChem-10061700193D

 42 43  0     1  0  0  0  0  0999 V2000
   -2.4273    3.1048   -0.0847 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545    0.5214   -0.6868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3538    1.7937   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163    1.8850   -0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662   -0.7737   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308    0.4529   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943   -1.5400   -1.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4673   -1.1389    0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036   -0.1957   -1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413    1.0422    0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542   -2.7256   -1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271   -2.3247    1.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6706   -3.1180    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269    3.0997    1.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7923    3.2519   -0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0532   -0.2582   -0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5910    0.9797    1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4970    0.3294    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3752   -4.3862    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340    0.6349   -1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323    1.7665    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947    2.6889   -0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866    1.0060   -0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369    1.8999   -1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100   -1.2449   -2.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584   -0.5326    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3669   -0.6562   -2.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778    1.5424    1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717   -3.3361   -1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2112   -2.6199    2.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304    2.1702    1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379    3.9261    1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.2802    1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7948    3.2853   -1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312    4.1962   -0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4439    2.4314   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586   -0.7650   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9367    1.4333    2.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5476    0.2797    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6652   -5.2191    0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8529   -4.3179    1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656   -4.6091   -0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  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 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  2  0  0  0  0
  8 26  1  0  0  0  0
  9 16  1  0  0  0  0
  9 27  1  0  0  0  0
 10 17  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 19  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13305

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N/c1-15-9-11-17(12-10-15)18(13-14-19(2)3)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3

> <INCHI_KEY>
CINROOONPHQHPO-UHFFFAOYSA-N

> <FORMULA>
C18H23N

> <MOLECULAR_WEIGHT>
253.389

> <EXACT_MASS>
253.183049745

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
31.244185347825358

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl[3-(4-methylphenyl)-3-phenylpropyl]amine

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
4.582116911333333

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.646124322851849

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
83.64150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pragman

> <JCHEM_VEBER_RULE>
1

$$$$