11993725
  -OEChem-04181917063D

 45 46  0     1  0  0  0  0  0999 V2000
   -1.1222    0.3367    1.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2623    1.4462   -0.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4445    2.6975    0.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487   -2.8095   -0.0242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915   -0.0794    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086   -0.7496   -0.3110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5690    1.1725   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674   -1.0670    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9064    1.8241   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997   -0.4062    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0601    0.8278   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1948   -2.0823    0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    0.1771   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990    0.5504   -1.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5598    0.6246    1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049   -3.2057   -1.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -4.0034    0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9955    1.4030   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6562    1.4771    1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3741    1.8662    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337   -0.9704   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718    0.9137   -1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7951    1.9342   -0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665   -1.8751    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341   -1.5101   -0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686    2.2734    0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0982    2.6626   -1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6163   -1.1256    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8349   -0.1432    1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2098    0.5280   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685   -2.7416    0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2834   -1.8921    1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9379    0.7536    1.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1334    1.7266    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131    0.2000   -2.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763    0.2995    2.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2477   -2.3505   -2.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777   -3.7611   -1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426   -3.8473   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058   -4.5133    0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591   -4.7152    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423   -3.7214    1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459    1.6993   -2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9556    1.8235    2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213    2.8615   -0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 33  1  0  0  0  0
  2 11  1  0  0  0  0
  2 34  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
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
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 19 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02410

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCC(O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H25NO3/c1-17(2)11-15(12-3-5-13(18)6-4-12)16(20)9-7-14(19)8-10-16/h3-6,14-15,18-20H,7-11H2,1-2H3

> <INCHI_KEY>
ZCPNCESOXFGVLN-UHFFFAOYSA-N

> <FORMULA>
C16H25NO3

> <MOLECULAR_WEIGHT>
279.38

> <EXACT_MASS>
279.183443669

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.236584889209922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-(dimethylamino)-1-(4-hydroxyphenyl)ethyl]cyclohexane-1,4-diol

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
0.9067077102238472

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.384097746309026

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.111696596310205

> <JCHEM_PKA_STRONGEST_BASIC>
8.871143348802436

> <JCHEM_POLAR_SURFACE_AREA>
63.93000000000001

> <JCHEM_REFRACTIVITY>
80.21139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.43e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$