Ketcher 06221615042D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   19.2172   -5.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0832   -5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9493   -5.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9494   -4.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2173   -4.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3513   -3.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3512   -5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8154   -3.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6814   -4.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5475   -3.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4135   -4.1003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2795   -3.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1454   -4.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5475   -2.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6814   -5.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6813   -6.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1454   -5.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0115   -5.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8775   -5.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8777   -4.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0115   -3.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  6  7  1  0     0  0
  1  8  1  0     0  0
  4  9  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 11 15  2  0     0  0
 17 16  3  0     0  0
 10 16  1  0     0  0
 14 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 14  2  0     0  0
M  END
> <ID>
CHEBI:131968

> <NAME>
tyrphostin B42

> <DEFINITION>
A monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoic acid with the amino group of benzylamine.

> <STAR>
3

> <SYNONYM>
tyrphostin AG-490; AG490; AG-490; AG 490

> <IUPAC_NAME>
(2E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide

> <FORMULA>
C17H14N2O3

> <MASS>
294.305

> <MONOISOTOPIC_MASS>
294.10044

> <CHARGE>
0

> <SMILES>
C=1(C=CC(=CC1O)/C=C(/C(NCC=2C=CC=CC2)=O)\C#N)O

> <INCHI>
InChI=1S/C17H14N2O3/c18-10-14(8-13-6-7-15(20)16(21)9-13)17(22)19-11-12-4-2-1-3-5-12/h1-9,20-21H,11H2,(H,19,22)/b14-8+

> <INCHIKEY>
TUCIOBMMDDOEMM-RIYZIHGNSA-N

> <CAS_REGISTRY_NUMBER>
133550-30-8

> <REAXYS_REGISTRY_NUMBER>
4323263

> <CHEMIDPLUS>
133550-30-8

> <LINCS_ACCESSION>
LSM-42880

> <PUBMED_CITATION>
10929036; 22363408; 26190257; 26438799; 26487394; 26750536; 26919242; 27011172; 27044832; 27101310; 27107220; 27274711

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