Mrv1652306221722292D          

 36 37  0  0  0  0            999 V2000
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    0.0510    1.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749    1.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619   -0.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980    0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641    0.7054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749   -0.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0527    1.9426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8119    1.1197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980   -0.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106    1.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4870    3.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510   -0.5298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711    3.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2373   -3.0118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641   -0.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682    2.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000    3.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5246    2.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2384    2.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6662   -3.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1972    2.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236    3.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893    4.2494    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4813    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728    3.5025    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6664    0.0826    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2914    0.0826    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5233   -2.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8106   -1.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
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  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 13  2  0  0  0  0
 12 14  1  0  0  0  0
  6 16  2  0  0  0  0
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  8 17  1  0  0  0  0
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 17 25  1  0  0  0  0
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 10 27  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 21 34  1  0  0  0  0
 32 34  1  0  0  0  0
 21 35  1  0  0  0  0
 33 35  1  0  0  0  0
 27 36  1  0  0  0  0
 31 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002500

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.FC1=C(Cl)C=C(NC2=C3C=C(NC(=O)C=C)C(OCCCN4CCOCC4)=CC3=NC=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H25ClFN5O3.2ClH/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16;;/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29);2*1H

> <INCHI_KEY>
JZZFDCXSFTVOJY-UHFFFAOYSA-N

> <FORMULA>
C24H27Cl3FN5O3

> <MOLECULAR_WEIGHT>
558.86

> <EXACT_MASS>
557.116351

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
50.56847992755338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[3-(morpholin-4-yl)propoxy]quinazolin-6-yl}prop-2-enamide dihydrochloride

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
3.9026283746666666

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.115008026555582

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.538746988183

> <JCHEM_PKA_STRONGEST_BASIC>
6.868998176828745

> <JCHEM_POLAR_SURFACE_AREA>
88.61000000000001

> <JCHEM_REFRACTIVITY>
130.55429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
canertinib dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002500

> <NAME>
Canertinib dihydrochloride

> <DRUG_DRUGBANK_ID>
DB05424

> <DRUG_NAME>
Canertinib

> <CAS_NUMBER>
289499-45-2

> <UNII>
ICJ93X8X90

$$$$