1712095
  Mrv1909 03152118482D          

 28 30  0  0  0  0            999 V2000
    3.0788    2.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788    0.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3502   -2.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7885   -1.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7071    1.2385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9596    2.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221    1.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7071    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9596    0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077    2.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077    0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933    1.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9500   -0.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6597   -0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6502   -1.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3788   -0.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3597   -1.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0790   -1.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0885   -0.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5077   -1.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2174   -1.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2307   -0.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6310   -2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9213   -2.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 19  1  0  0  0  0
  4 21  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 15 26  2  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03304

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=C(OCC)C=C(C=C1)C(=O)C1NCCC2=CC(O)=C(OCC)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H27NO5/c1-4-26-18-8-7-15(12-20(18)28-6-3)22(25)21-16-13-19(27-5-2)17(24)11-14(16)9-10-23-21/h7-8,11-13,21,23-24H,4-6,9-10H2,1-3H3

> <INCHI_KEY>
KZQMIYGCTXUMES-UHFFFAOYSA-N

> <FORMULA>
C22H27NO5

> <MOLECULAR_WEIGHT>
385.46

> <EXACT_MASS>
385.188922973

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0000347332894652

> <JCHEM_AVERAGE_POLARIZABILITY>
43.12227427711253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3,4-diethoxybenzoyl)-7-ethoxy-1,2,3,4-tetrahydroisoquinolin-6-ol

> <JCHEM_LOGP>
3.3095065423333336

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.55846537736862

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.95718843108015

> <JCHEM_PKA_STRONGEST_BASIC>
6.825994383351544

> <JCHEM_POLAR_SURFACE_AREA>
77.02000000000001

> <JCHEM_REFRACTIVITY>
107.87889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-(3,4-diethoxybenzoyl)-7-ethoxy-1,2,3,4-tetrahydroisoquinolin-6-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03304

> <NAME>
4'-desethyl-drotaveraldine

$$$$