204105
  -OEChem-10061700073D

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    1.8150   -0.1694    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1472   -0.5641    0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    1.0566   -1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1314    0.0489   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9115   -2.8147   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4577   -2.8888    0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2298    0.3632    0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06582

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RUJBDQSFYCKFAA-HNNXBMFYSA-N/SDF?record_type=3d

> <SMILES>
CC[C@@H]1C2=CC(OC)=C(OC)C=C2C(=NN=C1C)C1=CC=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3/t15-/m0/s1

> <INCHI_KEY>
RUJBDQSFYCKFAA-HNNXBMFYSA-N

> <FORMULA>
C22H26N2O4

> <MOLECULAR_WEIGHT>
382.46

> <EXACT_MASS>
382.189257325

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.275201333913714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
3.8256045320000003

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2382082211651433

> <JCHEM_POLAR_SURFACE_AREA>
61.640000000000015

> <JCHEM_REFRACTIVITY>
109.03469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dextofisopam

> <JCHEM_VEBER_RULE>
0

$$$$