161283
  -OEChem-07261917543D

 35 36  0     1  0  0  0  0  0999 V2000
   -3.3194    2.4342    0.2869 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562   -1.2163    1.1021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221    0.5057   -0.5837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0322    1.5745    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656    0.6574   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031    1.3950   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607   -0.9215   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759    0.2217   -1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7550    1.2260    0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8418   -1.7925   -1.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    0.3606   -0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170    1.3650    1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455   -3.0942   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0584    0.9323    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7144    2.3009   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592   -2.4907    1.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0552   -3.4581    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455    0.6308   -1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9788    1.5300    1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874    2.5733   -0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8603    0.4129   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941    1.4399   -1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -0.2235   -2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571    1.5602    1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9759    3.3521    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102   -1.4999   -2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709    0.0237   -1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    1.8067    2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524   -3.8237   -1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1189    1.0397    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8384    2.4062   -1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3060    3.0844    0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1259    1.3367    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5728   -2.7235    2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2872   -4.4669    0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  1 25  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  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 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  2  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  2  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  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 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02635

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNCCC(C1=CC=CC=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N2/c1-16-12-10-14(13-7-3-2-4-8-13)15-9-5-6-11-17-15/h2-9,11,14,16H,10,12H2,1H3

> <INCHI_KEY>
GDCVFNAQLOMGMS-UHFFFAOYSA-N

> <FORMULA>
C15H18N2

> <MOLECULAR_WEIGHT>
226.323

> <EXACT_MASS>
226.146998588

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.455740307992006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl[3-phenyl-3-(pyridin-2-yl)propyl]amine

> <JCHEM_LOGP>
2.597858301333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.177134558123326

> <JCHEM_POLAR_SURFACE_AREA>
24.92

> <JCHEM_REFRACTIVITY>
70.75080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl[3-phenyl-3-(pyridin-2-yl)propyl]amine

> <JCHEM_VEBER_RULE>
1

$$$$