3501942
  -OEChem-10271711053D

 44 45  0     1  0  0  0  0  0999 V2000
   -1.5773    0.3361   -1.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4443    1.1558   -0.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696   -3.1386    0.5105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104    0.1769   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7522   -0.7854    0.4766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2227   -0.3923    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713    1.5560    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3131    0.5837   -0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7675    2.5266    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1590    1.9429    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074   -2.2212   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507   -0.2612    0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680    0.0512    1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594   -0.1156   -1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7526    0.5314    1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439    0.3645   -1.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0557   -4.4651   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    0.6881   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2575    1.4663    0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -0.8490    1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3753   -0.6446    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3817   -1.3022   -0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137    2.0257    0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096    1.4546    1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2982    0.1659   -0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2772    0.7098   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386    2.7713   -0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6709    3.4666    0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3425    1.8385    1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9154    2.6348   -0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985   -2.6125    0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8193   -2.2339   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9006   -0.4569   -1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684   -3.1941    1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364   -0.0665    2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4712   -0.4203   -1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3576    0.7633    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860    0.4694   -2.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883   -5.1317    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314   -4.4432   -1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455   -4.8956    0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8273    2.2797    1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2194    1.8238    0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4645    0.5760    1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  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 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 13 35  1  0  0  0  0
 14 16  2  0  0  0  0
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 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
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 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00055

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNCC(C1=CC=C(OC)C=C1)C1(O)CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3

> <INCHI_KEY>
MKAFOJAJJMUXLW-UHFFFAOYSA-N

> <FORMULA>
C16H25NO2

> <MOLECULAR_WEIGHT>
263.3752

> <EXACT_MASS>
263.188529049

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
30.530701535932327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.3554747669999987

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.420572718183436

> <JCHEM_PKA_STRONGEST_BASIC>
9.779041347889278

> <JCHEM_POLAR_SURFACE_AREA>
41.49

> <JCHEM_REFRACTIVITY>
77.7295

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$