33014
  -OEChem-10051722053D

 47 49  0     1  0  0  0  0  0999 V2000
   -0.0880    0.1581   -2.0143 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4604   -1.7386   -0.0299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3355   -0.4507   -0.2711 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4435    1.8596   -1.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0792    0.7584    0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171    1.9382   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630   -1.5774   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394   -0.9538   -0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1004   -1.0896   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816    2.8574   -2.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8965    2.0456   -1.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075    0.7383    2.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776    3.0907    0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0921   -2.2119    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8050   -0.1174   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742   -2.2561    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0518    1.8934    2.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428    3.0657    2.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1139   -0.5864   -0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833   -2.7251    0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3531   -1.8901    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155   -2.8083    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712   -1.9552    1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156   -2.4259   -0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000   -0.7681   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3166   -0.2498    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1921    3.8912   -2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4419    2.7449   -3.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257    2.7469   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    1.4019   -1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164    1.8613   -3.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    3.0754   -1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084   -0.1681    2.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8884    4.0100    0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9424   -2.5668    1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003   -3.0530   -0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6576    0.9085   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029   -2.9650    0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489    1.8803    3.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6454    3.9620    2.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9472    0.0648   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4712   -3.7397    0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393   -0.9660    0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3723   -2.2548    0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3368   -3.1841    1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4324   -2.4294    0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2745   -3.6396   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  2 43  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 17  1  0  0  0  0
 12 33  1  0  0  0  0
 13 18  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  2  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09191

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N(C)CCCC1(SC(C)(C)C2=CC=CC=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NS/c1-19(2)17-12-7-8-13-18(17)20(22-19,14-9-15-21-3)16-10-5-4-6-11-16/h4-8,10-13,21H,9,14-15H2,1-3H3

> <INCHI_KEY>
FKHYYOUFMJBLAF-UHFFFAOYSA-N

> <FORMULA>
C20H25NS

> <MOLECULAR_WEIGHT>
311.49

> <EXACT_MASS>
311.170770983

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.031923980119316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(3,3-dimethyl-1-phenyl-1,3-dihydro-2-benzothiophen-1-yl)propyl](methyl)amine

> <ALOGPS_LOGP>
5.53

> <JCHEM_LOGP>
4.555972118

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.541553154315364

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
98.01890000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-(3,3-dimethyl-1-phenyl-2-benzothiophen-1-yl)propyl](methyl)amine

> <JCHEM_VEBER_RULE>
1

$$$$