887
  Mrv0541 02241213192D          

 31 35  0  0  0  0            999 V2000
    0.2391    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2391    1.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4754    2.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899    1.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4754    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9044    2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044    2.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535    0.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535   -0.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680   -0.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680   -1.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535   -2.1047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2391   -1.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3825   -0.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3825   -2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114   -0.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114   -2.1047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114   -2.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5259   -0.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6188    0.7828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3333    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3333    2.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458   -0.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1583    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  6  5  2  0  0  0  0
  7  3  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 11  1  1  0  0  0  0
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 28 31  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07274

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(OC)C=C2C(OC3=CC4=CC=CC(C(=O)NC5CC5)=C4C=C3)=CC=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H22N2O4/c1-29-23-13-20-21(14-24(23)30-2)26-11-10-22(20)31-17-8-9-18-15(12-17)4-3-5-19(18)25(28)27-16-6-7-16/h3-5,8-14,16H,6-7H2,1-2H3,(H,27,28)

> <INCHI_KEY>
ZATGFXTWDKIEKC-UHFFFAOYSA-N

> <FORMULA>
C25H22N2O4

> <MOLECULAR_WEIGHT>
414.4532

> <EXACT_MASS>
414.157957202

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.07242502946386625

> <JCHEM_AVERAGE_POLARIZABILITY>
44.58288043407357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
3.845202776333334

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.503039609862617

> <JCHEM_PKA_STRONGEST_BASIC>
5.892539670373646

> <JCHEM_POLAR_SURFACE_AREA>
69.68

> <JCHEM_REFRACTIVITY>
116.783

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07274

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide

$$$$