16045418
  -OEChem-02092011583D

 42 45  0     0  0  0  0  0  0999 V2000
    4.7002    1.8302   -1.1906 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599    3.7075    2.8263 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9149   -3.0085    0.6408 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4735    1.7151    0.8267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783   -2.6315    1.7785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8132   -1.9773    2.1037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758   -0.9395    0.6751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8632   -0.0539   -1.0504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419    2.1214   -3.1348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365   -2.7181    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4905   -2.0734   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7564   -3.3972   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244   -1.6271    0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856   -1.9021   -1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590   -1.8788    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8709   -1.1951   -1.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6856   -0.7601   -0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931   -0.6399    0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499    0.5127    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762   -1.9750   -0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700    0.4216   -0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2331   -0.8223   -1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619    2.1136    0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868    1.9717   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4574    2.6437    1.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353    2.3731   -0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648    3.0451    1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4611    2.9098    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3452    2.2345   -2.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6439   -4.4808    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9023   -3.2078   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088   -2.9957    2.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0392   -2.2488   -2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1594   -0.9817   -2.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4136   -0.5769    1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8631   -2.9414   -1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -0.9100   -1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    1.5716   -1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9334    2.7431    2.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2852   -0.2750   -1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4660    0.2621   -0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932    3.2221    0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 27  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 19  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 32  1  0  0  0  0
  6 13  2  0  0  0  0
  7 13  1  0  0  0  0
  7 17  2  0  0  0  0
  8 17  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 29  3  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 16  2  0  0  0  0
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 15 18  2  0  0  0  0
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 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 22 37  1  0  0  0  0
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 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 38  1  0  0  0  0
 25 27  1  0  0  0  0
 25 39  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  2  0  0  0  0
 28 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08460

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=CC=C2C(COC3=CC=C(Cl)C(OC4=CC(=CC(Cl)=C4)C#N)=C3)=NNC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H13Cl2N5O2/c21-12-5-11(9-23)6-14(7-12)29-18-8-13(1-3-16(18)22)28-10-17-15-2-4-19(24)25-20(15)27-26-17/h1-8H,10H2,(H3,24,25,26,27)

> <INCHI_KEY>
KXDIHAQCVNNLIB-UHFFFAOYSA-N

> <FORMULA>
C20H13Cl2N5O2

> <MOLECULAR_WEIGHT>
426.256

> <EXACT_MASS>
425.044630099

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00029923196095992135

> <JCHEM_AVERAGE_POLARIZABILITY>
41.357111666297385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[5-({6-amino-1H-pyrazolo[3,4-b]pyridin-3-yl}methoxy)-2-chlorophenoxy]-5-chlorobenzonitrile

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
4.424375358333332

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.521503975566242

> <JCHEM_PKA_STRONGEST_BASIC>
1.2759697207188854

> <JCHEM_POLAR_SURFACE_AREA>
109.83999999999999

> <JCHEM_REFRACTIVITY>
111.0083

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.91e-03 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

$$$$