Marvin  10290915002D          

 31 31  0  0  0  0            999 V2000
   14.6820   -4.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6784   -3.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9615   -3.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2521   -3.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2556   -4.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9733   -4.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6932   -6.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6870   -6.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3992   -7.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1182   -6.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1197   -6.1510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4068   -5.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2683   -6.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9820   -7.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9779   -5.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2678   -6.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4013   -4.9131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9545   -2.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9545   -1.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5514   -5.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8305   -6.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5514   -7.3710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8305   -6.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1143   -7.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3935   -6.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6773   -7.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1143   -5.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3935   -6.1325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6773   -5.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4987   -3.8128    0.0000 H   0  3  0  0  0  0  0  0  0  0  0  0
   16.3643   -3.8128    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
> <ID>
CHEBI:53509

> <NAME>
erlotinib hydrochloride

> <DEFINITION>
The hydrochloride salt of erlotinib.

> <STAR>
3

> <SYNONYM>
OSI-774; NSC 718781; N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-4-quinazolinamine monohydrochloride; erlotinib hydrochloride; erlotinib HCl; CP-358,774; CP 358774; 4-(m-ethynylanilino)-6,7-bis(2-methoxyethoxy)quinazoline monohydrochloride

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

> <BRAND_NAME>
Tarceva

> <FORMULA>
C22H24ClN3O4

> <MASS>
429.89700

> <MONOISOTOPIC_MASS>
429.14553

> <CHARGE>
0

> <SMILES>
[H+].[Cl-].COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC

> <INCHI>
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

> <INCHIKEY>
GTTBEUCJPZQMDZ-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
8813963

> <CAS_REGISTRY_NUMBER>
183319-69-9

> <CHEMIDPLUS>
183319-69-9

> <DRUGBANK_ACCESSION>
DBSALT000064

> <KEGG_DRUG_ACCESSION>
D04023

> <PUBMED_CITATION>
26323931

$$$$