24937576
  -OEChem-04181916563D

 45 46  0     1  0  0  0  0  0999 V2000
   -1.6357    0.4731   -1.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    1.2020    1.8749 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3874    1.7956   -0.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979   -2.9428    0.1131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7703    0.2347   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6174   -0.6735    0.2962 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6848    1.5890    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1247   -0.4423    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8700    2.4982    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3045    0.4728   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2020    1.8077    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717   -2.0693   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264   -0.0105    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797    0.2985    1.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1037    0.2874   -1.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677   -4.0000   -0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0498   -3.5234    1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107    0.9052    0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345    0.8943   -1.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1880    1.2032   -0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -0.8106    1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807    2.1393    0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487    1.4359    1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943   -0.7566    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2542   -1.3299   -0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261    2.8192   -0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8044    3.4104    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2388   -0.0249    0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3654    0.6444   -1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3104    1.6415    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0268    2.4609    0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6341   -2.5626   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -1.9475   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2871    0.0670    2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047    0.0155   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966   -3.5717   -1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2128   -4.6259   -1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -4.6450   -0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851   -2.7530    2.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638   -4.1645    1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621   -4.1303    1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2102    0.9251    2.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    1.9260   -1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 34  1  0  0  0  0
  2 18  1  0  0  0  0
  2 44  1  0  0  0  0
  3 20  1  0  0  0  0
  3 45  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
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  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
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  6 13  1  0  0  0  0
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  7  9  1  0  0  0  0
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 19 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02409

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CC(C1=CC(O)=C(O)C=C1)C1(O)CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H25NO3/c1-17(2)11-13(16(20)8-4-3-5-9-16)12-6-7-14(18)15(19)10-12/h6-7,10,13,18-20H,3-5,8-9,11H2,1-2H3

> <INCHI_KEY>
YEFVKRBTEMHJDG-UHFFFAOYSA-N

> <FORMULA>
C16H25NO3

> <MOLECULAR_WEIGHT>
279.38

> <EXACT_MASS>
279.183443669

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.200200605012213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]benzene-1,2-diol

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
1.8758123953332329

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.769750199894496

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.524719069972125

> <JCHEM_PKA_STRONGEST_BASIC>
8.689393434657221

> <JCHEM_POLAR_SURFACE_AREA>
63.93000000000001

> <JCHEM_REFRACTIVITY>
80.52279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$