Mrv1718005161822042D          

 31 31  0  0  0  0            999 V2000
    1.6612    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407    1.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313    0.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348   -0.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525   -0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6724   -1.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662   -2.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785   -2.8910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974   -2.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990   -1.6564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860   -1.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474   -2.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612   -2.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571   -1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806   -0.4185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337    2.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337    2.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693   -1.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1903   -1.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693   -2.8765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1903   -2.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065   -2.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274   -2.4603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3436   -2.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065   -1.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274   -1.6379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3436   -1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779    0.6818    0.0000 H   0  3  0  0  0  0  0  0  0  0  0  0
    3.3436    0.6818    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
 15 16  2  0  0  0  0
 16 13  1  0  0  0  0
 12 17  1  0  0  0  0
 17  1  1  0  0  0  0
  8  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
 18 19  3  0  0  0  0
  9 10  2  0  0  0  0
 16 20  1  0  0  0  0
  2  3  1  0  0  0  0
 20 21  1  0  0  0  0
 10 11  1  0  0  0  0
 13 22  1  0  0  0  0
  5  6  2  0  0  0  0
 22 23  1  0  0  0  0
 11 12  2  0  0  0  0
 23 24  1  0  0  0  0
 12  7  1  0  0  0  0
 24 25  1  0  0  0  0
  6  1  1  0  0  0  0
 25 26  1  0  0  0  0
  1  2  2  0  0  0  0
 21 27  1  0  0  0  0
 13 14  2  0  0  0  0
 27 28  1  0  0  0  0
 14  8  1  0  0  0  0
 28 29  1  0  0  0  0
M  CHG  2  30   1  31  -1
M  END
> <DATABASE_ID>
DBSALT000064

> <DATABASE_NAME>
drugbank

> <SMILES>
[H+].[Cl-].COCCOC1=CC2=C(C=C1OCCOC)C(NC1=CC(=CC=C1)C#C)=NC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C22H23N3O4.ClH/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22;/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25);1H

> <INCHI_KEY>
GTTBEUCJPZQMDZ-UHFFFAOYSA-N

> <FORMULA>
C22H24ClN3O4

> <MOLECULAR_WEIGHT>
429.897

> <EXACT_MASS>
429.145533978

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
43.44159411084303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hydrogen N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine chloride

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.2009875863333344

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.143808891275818

> <JCHEM_PKA_STRONGEST_BASIC>
4.624280230433013

> <JCHEM_POLAR_SURFACE_AREA>
74.73000000000002

> <JCHEM_REFRACTIVITY>
107.7859

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
erlotinib hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000064

> <NAME>
Erlotinib hydrochloride

> <DRUG_DRUGBANK_ID>
DB00530

> <DRUG_NAME>
Erlotinib

> <CAS_NUMBER>
183319-69-9

> <UNII>
DA87705X9K

$$$$