2733526
  -OEChem-10051719203D

 57 59  0     0  0  0  0  0  0999 V2000
    3.4149    1.5128   -0.8051 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6414    0.4006    0.5872 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845    0.1903   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3785   -1.1237    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839    0.5343   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8113   -1.5727    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0280    1.2652   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4164   -2.2520   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0588    0.6500   -1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2350    0.7474    0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1376   -1.7114    1.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    1.1901   -0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849    0.9788   -1.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789    1.0766    0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6282    1.6837   -1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3337    1.7803    1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8394   -2.7135    1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283   -2.8047   -1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6728    0.8210   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3177    1.0919    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5980    2.6831   -1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3038    2.7795    1.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0647   -3.7736    1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2242   -3.8649   -1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9360    3.2309    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721   -4.3493   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9381    0.1247   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    1.4246    1.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9973   -2.5323   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5259   -0.8803   -0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6825    0.4864   -2.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596    0.6667    1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5704   -2.5270    2.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004   -1.9437    1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281   -0.7965    2.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902    1.0672   -2.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    1.2634    1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726    1.2617   -2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431    1.4399    2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0119    1.7146   -0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5519    0.0354   -1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647   -2.2700    2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881   -2.4357   -2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3590    1.9033    0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821    0.1678    0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0906    3.0344   -1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5659    3.2070    2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307   -4.1496    1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0153   -4.3129   -2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6911    4.0091    0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764   -5.1743   -0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8443   -0.6602   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3685    1.0139   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6495   -0.2467    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6159    1.1867    2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9567    2.4225    1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9020    1.4573    2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  2  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 21  1  0  0  0  0
 15 38  1  0  0  0  0
 16 22  2  0  0  0  0
 16 39  1  0  0  0  0
 17 23  1  0  0  0  0
 17 42  1  0  0  0  0
 18 24  2  0  0  0  0
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 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 44  1  0  0  0  0
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 21 25  2  0  0  0  0
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 22 47  1  0  0  0  0
 23 26  2  0  0  0  0
 23 48  1  0  0  0  0
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 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00675

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-

> <INCHI_KEY>
NKANXQFJJICGDU-QPLCGJKRSA-N

> <FORMULA>
C26H29NO

> <MOLECULAR_WEIGHT>
371.5146

> <EXACT_MASS>
371.224914555

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9830867644010085

> <JCHEM_AVERAGE_POLARIZABILITY>
44.19315486813352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine

> <ALOGPS_LOGP>
5.93

> <JCHEM_LOGP>
6.351221955666667

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.764365150529695

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
128.43080000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$