Mrv1652310201622432D          

 29 32  0  0  0  0            999 V2000
    0.5230   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -2.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6033   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3177   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3177   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6033   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   -0.7145    0.0000 O   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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 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>
DB11737

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H21N3O4/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)

> <INCHI_KEY>
QQLKULDARVNMAL-UHFFFAOYSA-N

> <FORMULA>
C22H21N3O4

> <MOLECULAR_WEIGHT>
391.427

> <EXACT_MASS>
391.153206168

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
42.07837581579879

> <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

> <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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11737

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Icotinib

> <SYNONYMS>
BPI-2009

> <SALTS>
Icotinib hydrochloride

$$$$