11280714462D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    6.7598   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7567   -4.4310    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1393   -4.0822    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5285   -4.4387    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5314   -5.1525    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1494   -5.5018    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7694   -6.5666    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7641   -7.2773    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3774   -7.6334    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9965   -7.2840    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9978   -6.5702    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3839   -6.2137    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5424   -7.2705    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1570   -7.6290    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1535   -6.2131    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5419   -6.5660    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -5.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1333   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1333   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -6.2083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3042   -6.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -7.6208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3042   -7.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -7.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4500   -7.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -6.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4500   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
  3  4  2  0     0  0
  7 15  1  0     0  0
  7  8  2  0     0  0
 15 16  2  0     0  0
 16 13  1  0     0  0
 12 17  1  0     0  0
 17  1  1  0     0  0
  8  9  1  0     0  0
  3 18  1  0     0  0
  4  5  1  0     0  0
 18 19  3  0     0  0
  9 10  2  0     0  0
 16 20  1  0     0  0
  2  3  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 13 22  1  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
 11 12  2  0     0  0
 23 24  1  0     0  0
 12  7  1  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
  1  2  2  0     0  0
 21 27  1  0     0  0
 13 14  2  0     0  0
 27 28  1  0     0  0
 14  8  1  0     0  0
 28 29  1  0     0  0
M  END
> <ID>
CHEBI:114785

> <NAME>
erlotinib

> <DEFINITION>
A quinazoline compound having a (3-ethynylphenyl)amino group at the 4-position and two 2-methoxyethoxy groups at the 6- and 7-positions.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:40877

> <SYNONYM>
[6,7-bis-(2-methoxy-ethoxy)-quinazolin-4-yl]-(3-ethynyl-phenyl)-amine; [6,7-bis(2-methoxy-ethoxy)quinazoline-4-yl]-(3-ethynylphenyl)amine

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

> <INN>
erlotinibum; erlotinib; erlotinib

> <FORMULA>
C22H23N3O4

> <MASS>
393.43570

> <MONOISOTOPIC_MASS>
393.16886

> <CHARGE>
0

> <SMILES>
COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC

> <INCHI>
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)

> <INCHIKEY>
AAKJLRGGTJKAMG-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
183321-74-6

> <REAXYS_REGISTRY_NUMBER>
8798958

> <CHEMIDPLUS>
183321-74-6

> <DRUGBANK_ACCESSION>
DB00530

> <KEGG_DRUG_ACCESSION>
D07907

> <LINCS_ACCESSION>
LSM-1097

> <PDBECHEM_ACCESSION>
AQ4

> <WIKIPEDIA_ACCESSION>
Erlotinib

> <PUBMED_CITATION>
12270171; 14684309; 15711537; 16014882; 16014883; 16480284; 17889528; 17983745; 29448920; 29579331; 29687154; 30039303; 30071517; 30150014; 30158288

$$$$