2800
  -OEChem-10311715083D

 57 59  0     0  0  0  0  0  0999 V2000
   -1.3318    2.6835   -0.2773 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6704   -0.9467   -0.9041 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8201    0.4780    0.3745 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855   -0.1004   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0410   -0.4440    1.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0879    0.8066   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5506   -0.4039    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9623    0.1657    2.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8774    1.7644   -1.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3864   -0.2659   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310   -0.7220   -0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078   -0.0269   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1281   -0.4049   -1.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623   -0.3559    0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4914   -0.6338   -1.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257   -0.5848    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7691   -1.1646    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3072    1.2489   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7366    1.5442    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0210   -1.6374    1.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570   -1.6859   -1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9160   -2.6971    1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2520   -2.7455   -0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2262    1.7032    1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5653    1.6575   -1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5315   -3.2511    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5800    1.9825    1.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9192    1.9370   -0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4265    2.0994    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2871   -1.0112   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6635    0.5918   -1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1136   -0.6398    2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4423   -1.4086    1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7543    1.3270    0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124   -0.0900   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1585    0.5277    0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364   -1.1668    0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0079    0.1802    2.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6575    1.1836    2.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9284   -0.4348    3.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4606    1.2692   -2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2334    2.6061   -1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8428    2.1826   -1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192   -0.3361   -2.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0765   -0.2548    1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884   -0.7407   -2.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4458   -0.6759    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467   -1.2130    2.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1458   -1.2995   -2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337   -3.0905    2.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7316   -3.1769   -1.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5774    1.6159    2.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1828    1.5343   -2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2286   -4.0760    0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9751    2.1089    2.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5784    2.0280   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4805    2.3169    0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  8  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6  9  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
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 13 15  1  0  0  0  0
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 17 20  2  0  0  0  0
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 19 24  2  0  0  0  0
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 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 21 23  2  0  0  0  0
 21 49  1  0  0  0  0
 22 26  2  0  0  0  0
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 23 26  1  0  0  0  0
 23 51  1  0  0  0  0
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 25 28  2  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 29  2  0  0  0  0
 27 55  1  0  0  0  0
 28 29  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00882

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)CCOC1=CC=C(C=C1)C(=C(Cl)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3

> <INCHI_KEY>
GKIRPKYJQBWNGO-UHFFFAOYSA-N

> <FORMULA>
C26H28ClNO

> <MOLECULAR_WEIGHT>
405.96

> <EXACT_MASS>
405.18594223

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.72092213970027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]ethyl}diethylamine

> <ALOGPS_LOGP>
6.08

> <JCHEM_LOGP>
6.474937693999999

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.306697064734209

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
133.76119999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pioner

> <JCHEM_VEBER_RULE>
1

$$$$