15657209
  -OEChem-10051722053D

 37 39  0     1  0  0  0  0  0999 V2000
    1.3954    3.3166    0.2596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790   -0.0180    1.1298 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9824    1.9263    0.0690 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2126    1.4354    1.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188    1.0516   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795   -0.9354    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9283   -0.4281   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6177   -0.0620    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5972   -2.3283    0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8696   -1.3208   -0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8014   -0.0075    1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417   -0.1557   -0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353   -3.2025    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712   -2.6986   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    3.8117   -0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0250   -0.0476    0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8655   -0.1956   -1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0571   -0.1415   -0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582   -0.3949    2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200    1.8740   -0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282    2.1055    1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783    1.4772    2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9888    1.2647    0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478    1.2625   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968    3.4005    1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2839   -2.7399    1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698   -0.9434   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7894    0.0683    2.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7328   -0.1922   -1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799   -4.2754    0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061   -3.3774   -0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022    4.8982   -0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414    3.6206   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    3.4069   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9529   -0.0047    1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909   -0.2669   -2.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0099   -0.1720   -1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  1 25  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 11 16  1  0  0  0  0
 11 28  1  0  0  0  0
 12 17  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09193

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNC1CC(C2=CC=CC=C2)C2=CC=CC=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N/c1-18-15-11-14-9-5-6-10-16(14)17(12-15)13-7-3-2-4-8-13/h2-10,15,17-18H,11-12H2,1H3

> <INCHI_KEY>
HLOCJJORRHQDKS-UHFFFAOYSA-N

> <FORMULA>
C17H19N

> <MOLECULAR_WEIGHT>
237.346

> <EXACT_MASS>
237.151749616

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.181431110345375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-methyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-2-amine

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
3.785303161

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.280293545378438

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
76.28540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-2-amine

> <JCHEM_VEBER_RULE>
1

$$$$