Mrv1909 02292002212D          

 30 32  0  0  0  0            999 V2000
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   -3.1326    1.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9561    1.5535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267   -0.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249    0.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0129   -0.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171    0.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921    0.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4391    0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380   -0.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523    0.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686    0.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812    0.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2946    0.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7174    0.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0072    0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4091    0.4021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1208    0.8191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8380    0.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9953   -0.1766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 15 14  1  0  0  0  0
  6  4  1  0  0  0  0
  4 11  2  0  0  0  0
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 16 17  1  0  0  0  0
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  7  8  1  0  0  0  0
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 18  9  1  0  0  0  0
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  2  1  1  0  0  0  0
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 10  5  2  0  0  0  0
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  5  7  1  0  0  0  0
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  6  7  2  0  0  0  0
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  1  3  1  6  0  0  0
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 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05395

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](O)(CN[C@@]1([H])CCC2=C(C1)C=C(OCC(=O)OCC)C=C2)C1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26ClNO4/c1-2-27-22(26)14-28-20-9-7-15-6-8-19(11-17(15)12-20)24-13-21(25)16-4-3-5-18(23)10-16/h3-5,7,9-10,12,19,21,24-25H,2,6,8,11,13-14H2,1H3/t19-,21-/m0/s1

> <INCHI_KEY>
RDJQCOBTKKAQAH-FPOVZHCZSA-N

> <FORMULA>
C22H26ClNO4

> <MOLECULAR_WEIGHT>
403.9

> <EXACT_MASS>
403.155036

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9980269471172016

> <JCHEM_AVERAGE_POLARIZABILITY>
43.08797669639478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-{[(7S)-7-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}acetate

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
3.885676996999999

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.032856810234264

> <JCHEM_PKA_STRONGEST_BASIC>
9.704024009635285

> <JCHEM_POLAR_SURFACE_AREA>
67.78999999999999

> <JCHEM_REFRACTIVITY>
109.08719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-yl hexanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05395

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Amibegron

> <SYNONYMS>
Amibegron

> <SALTS>
Amibegron hydrochloride

$$$$