Mrv0541 06281311472D          

 19 20  0  0  0  0            999 V2000
    7.9050   -2.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6195   -2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6195   -3.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340   -3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340   -4.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6195   -5.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9050   -4.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9050   -3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6195   -5.9946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340   -2.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8643   -1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6767   -1.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9589   -2.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4284   -3.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6161   -3.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8037   -1.6504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1907   -2.6948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4762   -2.2823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1907   -3.5197    0.0000 C   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
M  END
> <DATABASE_ID>
DBMET00437

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3

> <INCHI_KEY>
MMSWXJSQCAEDLK-UHFFFAOYSA-N

> <FORMULA>
C15H23NO2

> <MOLECULAR_WEIGHT>
249.3486

> <EXACT_MASS>
249.172878985

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9962500360555054

> <JCHEM_AVERAGE_POLARIZABILITY>
28.62221693676841

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenol

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.739223776213453

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.45698467892566

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.28688461570044

> <JCHEM_PKA_STRONGEST_BASIC>
9.566673673388248

> <JCHEM_POLAR_SURFACE_AREA>
52.49

> <JCHEM_REFRACTIVITY>
73.24719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00437

> <NAME>
N,O-Didesmethylvenlafaxine

> <UNII>
DYW3W9739Y

$$$$