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PDBeChem : Molecule Descriptors
Molecule : CQC
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C21H17N3O4/c1-12-17(21(28)23(2)22-12)18(25)14-8-9-15-16(10-14)20(27)24(19(15)26)11-13-6-4-3-5-7-13/h3-10,25H,11H2,1-2H3/b18-17- |
2 |
InChIKey
|
InChI |
1.03 |
ZWUMMDOCWXLHBD-ZCXUNETKSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
CN1N=C(C)C(=C(O)c2ccc3C(=O)N(Cc4ccccc4)C(=O)c3c2)C1=O |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC1=NN(C(=O)C1=C(c2ccc3c(c2)C(=O)N(C3=O)Cc4ccccc4)O)C |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
CN1N=C(C)C(=C(O)/c2ccc3C(=O)N(Cc4ccccc4)C(=O)c3c2)\C1=O |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC\1=NN(C(=O)/C1=C(/c2ccc3c(c2)C(=O)N(C3=O)Cc4ccccc4)\O)C |
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