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AQ4 : Summary
Code 
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AQ4
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One-letter code 
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X
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Molecule name 
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[6,7-BIS(2-METHOXY-ETHOXY)QUINAZOLINE-4-YL]-(3-ETHYNYLPHENYL)AMINE
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Synonyms 
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ERLOTINIB
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Systematic names 
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Formula 
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C22 H23 N3 O4
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Formal charge 
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0
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Molecular weight 
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393.436 Da
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SMILES 
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
n2c1c(cc(OCCOC)c(OCCOC)c1)c(nc2)Nc3cc(C#C)ccc3 |
SMILES
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CACTVS |
3.370 |
COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
COCCOc1cc2c(cc1OCCOC)ncnc2Nc3cccc(c3)C#C |
Canonical SMILES
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CACTVS |
3.370 |
COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
COCCOc1cc2c(cc1OCCOC)ncnc2Nc3cccc(c3)C#C |
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IUPAC 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) |
IUPAC InChI key  | AAKJLRGGTJKAMG-UHFFFAOYSA-N |
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wwPDB Information |
Atom count 
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52 (29 without Hydrogen)
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Polymer type 
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Bound ligand
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Type description 
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NON-POLYMER
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Type code 
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HETAIN
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Is modified 
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No
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Standard parent 
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Not Assigned
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Defined at 
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2002-06-26
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Last modified at 
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2020-06-17
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Status 
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Released
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Obsoleted 
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Not Assigned
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