447700
  -OEChem-02092011273D

 45 48  0     0  0  0  0  0  0999 V2000
   -4.1191    0.3810   -2.7131 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9764   -0.5355    2.6874 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3099   -2.2406   -0.4219 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6801   -3.3803   -0.3505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146   -0.9168   -0.2047 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5023    0.5277    0.0073 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3627    1.9426    0.2110 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    2.8880    0.3841 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553    0.3763   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802    0.0590   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007    1.4516    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7937   -1.1375   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414    1.2720    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1473   -0.0863   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5117   -2.0296   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1078    2.6898    0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604    1.7793    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8810    0.0470   -1.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8182   -0.3576    1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4282    1.0365    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2827   -0.2927    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390   -1.1905    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2692   -0.0892   -1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2063   -0.4938    1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6348    1.4637   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9318   -0.3597    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5430   -0.7612   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6910    0.5658   -0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817   -2.6091    0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610    2.1503    0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385   -2.1331    0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1363   -1.8368   -1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230   -2.9704   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003    3.5874    0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    2.9196    0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745   -0.6476    0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8504    0.0119   -2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7392   -0.7046    2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7630    2.4949   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0126   -0.4660    0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3727   -1.4514   -0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6282    0.8999   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1376   -3.0380    1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4903   -2.6987    1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926   -2.9318   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  2  0  0  0  0
  4 29  1  0  0  0  0
  4 45  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  6 17  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  7 35  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  2  0  0  0  0
  9 11  1  0  0  0  0
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 11 13  1  0  0  0  0
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 18 23  1  0  0  0  0
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 21 36  1  0  0  0  0
 22 27  1  0  0  0  0
 22 29  1  0  0  0  0
 23 26  2  0  0  0  0
 23 37  1  0  0  0  0
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 24 38  1  0  0  0  0
 25 28  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 27 28  2  0  0  0  0
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 28 42  1  0  0  0  0
 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08339

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(=O)C(=CC2=CN=C(NC3=CC=CC(CO)=C3)N=C12)C1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C21H16Cl2N4O2/c1-27-19-13(9-15(20(27)29)18-16(22)6-3-7-17(18)23)10-24-21(26-19)25-14-5-2-4-12(8-14)11-28/h2-10,28H,11H2,1H3,(H,24,25,26)

> <INCHI_KEY>
ZIQFYVPVJZEOFS-UHFFFAOYSA-N

> <FORMULA>
C21H16Cl2N4O2

> <MOLECULAR_WEIGHT>
427.283

> <EXACT_MASS>
426.06503119

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.98795456945926

> <JCHEM_AVERAGE_POLARIZABILITY>
43.17923000444964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
4.359694758333333

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.207550717795266

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.117382575792046

> <JCHEM_PKA_STRONGEST_BASIC>
0.8713190450924491

> <JCHEM_POLAR_SURFACE_AREA>
78.35000000000001

> <JCHEM_REFRACTIVITY>
114.68269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-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

$$$$