Mrv1652301121721412D          

 30 32  0  0  0  0            999 V2000
   -4.6775    0.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9630    0.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2485    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2485    2.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341    2.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    2.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341    0.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051    0.9815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051    0.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907   -0.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238    0.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383   -0.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383   -1.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238   -1.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907   -1.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051   -1.4935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196   -1.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196   -0.2560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528   -1.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653   -2.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9903   -2.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4028   -1.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1172   -1.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1172   -0.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4028    0.1565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9903    0.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653    0.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528    0.1565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1208    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 10 19  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002060

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.C#CC1=CC=CC(NC2=NC=NC3=CC4=C(OCCOCCOCCO4)C=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21N3O4.ClH/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20;/h1,3-5,12-15H,6-11H2,(H,23,24,25);1H

> <INCHI_KEY>
PNNGXMJMUUJHAV-UHFFFAOYSA-N

> <FORMULA>
C22H22ClN3O4

> <MOLECULAR_WEIGHT>
427.89

> <EXACT_MASS>
427.1298839

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.02665978980146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-ethynylphenyl)-7H,8H,10H,11H,13H,14H-1,4,7,10-tetraoxacyclododeca[2,3-g]quinazolin-4-amine hydrochloride

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
3.0294626429999996

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.143808147010805

> <JCHEM_PKA_STRONGEST_BASIC>
4.624278414231561

> <JCHEM_POLAR_SURFACE_AREA>
74.73000000000002

> <JCHEM_REFRACTIVITY>
105.81689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-ethynylphenyl)-7H,8H,10H,11H,13H,14H-1,4,7,10-tetraoxacyclododeca[2,3-g]quinazolin-4-amine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002060

> <NAME>
Icotinib hydrochloride

> <DRUG_DRUGBANK_ID>
DB11737

> <DRUG_NAME>
Icotinib

> <CAS_NUMBER>
1204313-51-8

> <UNII>
JTD32I0J83

$$$$