72710839
  -OEChem-07142317463D

 57 60  0     0  0  0  0  0  0999 V2000
    3.3705   -2.4016   -0.8758 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8145    2.7652    0.8406 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7146    2.1550    0.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3293   -2.3289   -0.7111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8939   -3.1667    1.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8365    1.2188   -1.2288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8639    0.6690   -0.0837 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8017    1.4212   -2.3722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1365   -1.3557   -0.1062 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882    0.3013   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2436    0.8631   -1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282    0.1694   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5245    0.5529   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436    0.7379   -1.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8121    0.9766   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5385   -0.0086    1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465    0.1184    1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6392    2.0154    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9530   -0.2981    0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4298    1.0966   -1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3244   -1.0371   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208    1.2484    0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4620    1.2939   -2.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9097    1.1208    0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7134   -1.1646   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6076    1.7795    1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9213   -0.5340    1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5059   -0.0855    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5122    3.3914   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7487    0.5048    1.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1534   -2.6812    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0386    2.2501    2.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5637   -3.2769    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1195   -3.5072   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9783   -4.8035   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2197    0.9836   -2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183   -0.3522    2.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176   -0.1311    1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1832    1.7081   -2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0456    1.5565   -3.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2609    2.5768    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0987   -1.4865    1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5886   -0.1843    0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4899    3.7656   -0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1753    4.1032    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7772    3.3915   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5032    0.3224    2.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647   -1.1262   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5993    3.1755    2.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    1.4058    2.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1360    2.2791    2.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5949   -5.3071    0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB17985

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(OC)=C(Cl)C(=C1Cl)C1=CC2=CN=C(NC3=C(C)C=CC=C3NC(=O)C=C)N=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H22Cl2N4O3/c1-5-21(33)30-18-8-6-7-14(2)25(18)32-26-29-13-16-11-15(9-10-17(16)31-26)22-23(27)19(34-3)12-20(35-4)24(22)28/h5-13H,1H2,2-4H3,(H,30,33)(H,29,31,32)

> <INCHI_KEY>
TXEBNKKOLVBTFK-UHFFFAOYSA-N

> <FORMULA>
C26H22Cl2N4O3

> <MOLECULAR_WEIGHT>
509.39

> <EXACT_MASS>
508.106896

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9990955570953801

> <JCHEM_AVERAGE_POLARIZABILITY>
52.24243763950881

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}-3-methylphenyl)prop-2-enamide

> <JCHEM_LOGP>
6.591171282666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.297217816349054

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.092828524384515

> <JCHEM_PKA_STRONGEST_BASIC>
2.858461207657811

> <JCHEM_POLAR_SURFACE_AREA>
85.37

> <JCHEM_REFRACTIVITY>
139.45679999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}-3-methylphenyl)prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$