11955614
  -OEChem-02092011283D

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    4.3492    1.0895   -1.4885 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847   -2.3404   -0.9286 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3861   -3.2085   -1.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348   -2.1479    0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0414   -2.6816   -1.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7180   -0.5684    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5677   -0.4110   -1.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0205   -2.4963    1.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5517    1.7417   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7308    2.0207    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    0.4272   -1.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0379    0.0375    0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481    0.9007   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4798   -0.1338    1.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8740    1.5605    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6078    0.5312    2.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078    3.4597   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3079    1.3820    1.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1622    3.6096   -0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142   -2.8488   -0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267   -4.2569   -1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3801   -1.1940    0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5528   -3.2681    2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596    0.6002   -2.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397   -0.7985    2.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4328    2.2311   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9351    0.3834    3.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08391

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC2=NC=NC(N3CC[C@H](C3)OC3=NC4=CC=CC=C4N=C3)=C2C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C22H21N5O3/c1-28-19-9-15-18(10-20(19)29-2)24-13-25-22(15)27-8-7-14(12-27)30-21-11-23-16-5-3-4-6-17(16)26-21/h3-6,9-11,13-14H,7-8,12H2,1-2H3/t14-/m1/s1

> <INCHI_KEY>
UBIIFKJMNRPNMT-CQSZACIVSA-N

> <FORMULA>
C22H21N5O3

> <MOLECULAR_WEIGHT>
403.4338

> <EXACT_MASS>
403.164439563

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.052929528398941085

> <JCHEM_AVERAGE_POLARIZABILITY>
42.38634085986328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dimethoxy-4-[(3R)-3-(quinoxalin-2-yloxy)pyrrolidin-1-yl]quinazoline

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.3247629523333333

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.365395005420146

> <JCHEM_POLAR_SURFACE_AREA>
82.49000000000001

> <JCHEM_REFRACTIVITY>
111.2937

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

$$$$