5502
  -OEChem-10051721283D

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   -2.3344    2.0306    0.5822 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.5684    0.6568   -0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359   -0.5670    0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8161    0.1584   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7834   -1.0654    1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235   -0.7026    0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2818   -0.3060   -2.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8801   -0.4332    1.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08811

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1C2=CC(OC)=C(OC)C=C2C(=NN=C1C)C1=CC(OC)=C(OC)C=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

> <INCHI_KEY>
RUJBDQSFYCKFAA-UHFFFAOYSA-N

> <FORMULA>
C22H26N2O4

> <MOLECULAR_WEIGHT>
382.4528

> <EXACT_MASS>
382.18925733

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.182357822690549e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
42.14404569049999

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
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_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2382082211651433

> <JCHEM_POLAR_SURFACE_AREA>
61.64

> <JCHEM_REFRACTIVITY>
109.03469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$