530
  Mrv0541 02231214452D          

 29 31  0  0  0  0            999 V2000
    4.5080    0.2782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.9908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795   -0.5754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    1.9568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    0.6735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    0.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0891   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    1.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0796   -1.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8083   -0.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7892   -2.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5180   -1.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5084   -1.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    4.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7797   -3.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7701   -3.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4 20  1  0  0  0  0
  4 27  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  2  0  0  0  0
  7 13  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 20  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 28 29  3  0  0  0  0
M  END
> <DATABASE_ID>
DB00530

> <DATABASE_NAME>
drugbank

> <SMILES>
COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23N3O4/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)

> <INCHI_KEY>
InChIKey=AAKJLRGGTJKAMG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
43.481984980674554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
393.168856239

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H23N3O4

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.2009875863333344

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MASS>
393.4357

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.143808891275707

> <JCHEM_PKA_STRONGEST_BASIC>
4.5874862488003805

> <JCHEM_POLAR_SURFACE_AREA>
74.73

> <JCHEM_REFRACTIVITY>
107.78590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
erlotinib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00530

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Erlotinib

> <SYNONYMS>
OSI-774

> <BRANDS>
Tarceva

> <SALTS>
Erlotinib Hydrochloride

$$$$