Mrv1572004221604552D          

 34 35  0  0  0  0            999 V2000
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   -6.2733    1.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2733    0.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8323   -0.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4198   -2.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569    0.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7009    0.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  7  2  0  0  0  0
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 33 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018518

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.COC1=C(OC)C=C(CCN(C)CCCN2CCC3=CC(OC)=C(OC)C=C3CC2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H36N2O5.ClH/c1-27(13-9-19-7-8-22(30-2)23(15-19)31-3)11-6-12-28-14-10-20-16-24(32-4)25(33-5)17-21(20)18-26(28)29;/h7-8,15-17H,6,9-14,18H2,1-5H3;1H

> <INCHI_KEY>
ZRNKXJHEQKMWCH-UHFFFAOYSA-N

> <FORMULA>
C26H37ClN2O5

> <MOLECULAR_WEIGHT>
493.04

> <EXACT_MASS>
492.2391

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
52.716156410871974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}propyl)-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-2-one hydrochloride

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
2.752345650333335

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.204806210057656

> <JCHEM_POLAR_SURFACE_AREA>
60.47000000000001

> <JCHEM_REFRACTIVITY>
130.39569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}propyl)-7,8-dimethoxy-4,5-dihydro-1H-3-benzazepin-2-one hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Zatebradine hydrochloride

> <CAS>
91940-87-3

$$$$