40791
  -OEChem-03132017533D

 37 38  0     0  0  0  0  0  0999 V2000
    0.7947   -1.1351    0.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465   -1.3509    0.4106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221   -0.2685    0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223    1.1482    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -0.7767    0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0746   -0.7631    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1089   -1.7075   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3892    2.1873    1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605   -0.5185    1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628    1.4342   -0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760   -1.4764   -0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1606    3.5123    0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9325   -0.9828    0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8915    2.7593   -1.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0481   -1.9406   -1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798    3.7984   -0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1264   -1.6937   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4476   -2.2260   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355   -0.3536    1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672    0.2594    0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904   -0.8541    1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622   -2.7387    0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443   -1.6587   -1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8840    1.9819    1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5204    0.0291    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9689    0.6488   -1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9527   -1.6694   -1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4801    4.3214    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7720   -0.7917    1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840    2.9825   -2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -2.4919   -2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4977   -1.4196    1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6566    4.8301   -0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1170   -2.0548   -0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2869   -3.2713    0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4423   -1.9315    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4451   -2.1457   -1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  2  0  0  0  0
 10 26  1  0  0  0  0
 11 15  2  0  0  0  0
 11 27  1  0  0  0  0
 12 16  2  0  0  0  0
 12 28  1  0  0  0  0
 13 17  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00086

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNCCOC(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3

> <INCHI_KEY>
AGSLYHYWLYGAOU-UHFFFAOYSA-N

> <FORMULA>
C16H19NO

> <MOLECULAR_WEIGHT>
241.3282

> <EXACT_MASS>
241.146664235

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9979290008962234

> <JCHEM_AVERAGE_POLARIZABILITY>
28.087133064979003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(diphenylmethoxy)ethyl](methyl)amine

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.268859324666666

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.682919732912858

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
74.63230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene}propan-1-amine

> <JCHEM_VEBER_RULE>
1

$$$$