49779393
  -OEChem-12152013133D

 54 58  0     0  0  0  0  0  0999 V2000
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    4.7533   -0.4732   -0.2381 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5070   -2.6712    0.2380 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950    0.1885   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -0.3474   -1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1848    0.6111    0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2032   -1.0878   -2.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250    1.1379    1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956   -0.7699   -2.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6149    0.4012    0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4557    1.1843    0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -1.2969   -2.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859    0.4876   -0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6590    0.8471   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7477   -0.7957    1.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3553    2.3616   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8103    0.0685   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0626   -0.2688    0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9427   -1.1215    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9104   -1.5544    1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4289    2.7162   -0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9195   -1.3445    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4909    1.0329    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2046   -1.1185    0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7761    1.2590    1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    0.1833    1.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1529   -3.0606    0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166   -0.5587   -0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842    1.3491    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901   -1.5088   -2.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729    1.7109    2.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449   -0.9390   -2.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894   -1.8702   -3.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9512   -1.1518    1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4894   -1.4418   -0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4782    2.9975   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6304    0.3914   -1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9429   -2.4656    1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4086    3.6272   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8922    1.9199    0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8830   -1.9474    1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1106    2.2720    1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6335    0.3593    1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16124

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C2C(OC3=CC4=CC=CC(C(=O)NC5=CC=CC=C5N)=C4C=C3)=CC=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H21N3O3/c1-32-18-9-12-22-25(16-18)29-14-13-26(22)33-19-10-11-20-17(15-19)5-4-6-21(20)27(31)30-24-8-3-2-7-23(24)28/h2-16H,28H2,1H3,(H,30,31)

> <INCHI_KEY>
BRKWREZNORONDU-UHFFFAOYSA-N

> <FORMULA>
C27H21N3O3

> <MOLECULAR_WEIGHT>
435.483

> <EXACT_MASS>
435.158291548

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.046749805128822944

> <JCHEM_AVERAGE_POLARIZABILITY>
46.52143338981996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-aminophenyl)-6-[(7-methoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide

> <ALOGPS_LOGP>
4.82

> <JCHEM_LOGP>
4.725951997

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.470962753912005

> <JCHEM_PKA_STRONGEST_BASIC>
5.690416045862229

> <JCHEM_POLAR_SURFACE_AREA>
86.47

> <JCHEM_REFRACTIVITY>
129.3674

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.63e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$