1712095
  Mrv1909 03152118512D          

 27 29  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
    6.6311   -2.9057    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
    6.6215   -3.7307    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
  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
  3 24  1  0  0  0  0
  4 21  1  0  0  0  0
  4 25  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  2  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 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03306

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=C(OCC)C=C(\C=C2/NCCC3=CC(O)=C(OCC)C=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H27NO4/c1-4-25-20-8-7-15(12-22(20)27-6-3)11-18-17-14-21(26-5-2)19(24)13-16(17)9-10-23-18/h7-8,11-14,23-24H,4-6,9-10H2,1-3H3/b18-11-

> <INCHI_KEY>
BDMYFQIOWXDESP-WQRHYEAKSA-N

> <FORMULA>
C22H27NO4

> <MOLECULAR_WEIGHT>
369.461

> <EXACT_MASS>
369.194008353

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5700966811200137

> <JCHEM_AVERAGE_POLARIZABILITY>
42.65291295241773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1Z)-1-[(3,4-diethoxyphenyl)methylidene]-7-ethoxy-1,2,3,4-tetrahydroisoquinolin-6-ol

> <JCHEM_LOGP>
3.688672686666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.582938591677037

> <JCHEM_PKA_STRONGEST_BASIC>
7.127245024635366

> <JCHEM_POLAR_SURFACE_AREA>
59.95

> <JCHEM_REFRACTIVITY>
108.76310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <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>
DBMET03306

> <NAME>
6-desethyl-drotaverine

$$$$