Mrv1902 04181921062D          

 20 21  0  0  0  0            999 V2000
    4.2046    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902    0.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902   -0.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2046   -0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2046   -1.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902   -2.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757   -1.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757   -0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902   -2.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632    0.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6811    1.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2114    2.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0238    2.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060    1.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935   -0.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2046    1.5398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902    1.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9191    1.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9292    3.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02410

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET02410

> <NAME>
Cyclohexane ring hydroxy desvenlafaxine

$$$$