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PDBeChem : Molecule Descriptors
Molecule : I27
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C24H25Cl2NO4/c1-31-23(30)21(28)14-22(29)24(15-17-5-7-19(25)8-6-17)9-11-27(12-10-24)16-18-3-2-4-20(26)13-18/h2-8,13-14,28H,9-12,15-16H2,1H3/b21-14- |
2 |
InChIKey
|
InChI |
1.03 |
GMZJWPXYPZTVQT-STZFKDTASA-N |
3 |
SMILES
|
CACTVS |
3.385 |
COC(=O)C(O)=CC(=O)C1(CCN(CC1)Cc2cccc(Cl)c2)Cc3ccc(Cl)cc3 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
COC(=O)C(=CC(=O)C1(CCN(CC1)Cc2cccc(c2)Cl)Cc3ccc(cc3)Cl)O |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
COC(=O)/C(O)=C/C(=O)C1(CCN(CC1)Cc2cccc(Cl)c2)Cc3ccc(Cl)cc3 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
COC(=O)/C(=C/C(=O)C1(CCN(CC1)Cc2cccc(c2)Cl)Cc3ccc(cc3)Cl)/O |
|