Mrv1572004221605562D          

 30 31  0  0  0  0            999 V2000
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   -0.9855   -3.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0158    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0158    0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9855   -3.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3013    1.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3013    1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8724    1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5869    2.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869    0.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  2  0  0  0  0
 12 11  2  0  0  0  0
 17  9  1  0  0  0  0
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 29  8  1  0  0  0  0
 29 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019606

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.CCOC1=C(OCC)C=C(CC2=NC=CC3=CC(OCC)=C(OCC)C=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H29NO4.ClH/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20;/h9-12,14-16H,5-8,13H2,1-4H3;1H

> <INCHI_KEY>
UPUDVKWQBVIKBG-UHFFFAOYSA-N

> <FORMULA>
C24H30ClNO4

> <MOLECULAR_WEIGHT>
431.96

> <EXACT_MASS>
431.1863362

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
45.19179269371641

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline hydrochloride

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
4.507306890333334

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.007386466148426

> <JCHEM_POLAR_SURFACE_AREA>
49.81

> <JCHEM_REFRACTIVITY>
114.51189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethaverine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ethaverine hydrochloride

> <CAS>
985-13-7

$$$$