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PDBeChem : Molecule Descriptors
Molecule : A1AJW
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.06 |
InChI=1S/C11H16N4O/c1-7(2)9(5-16)15-11-8-3-4-12-10(8)13-6-14-11/h3-4,6-7,9,16H,5H2,1-2H3,(H2,12,13,14,15)/t9-/m0/s1 |
2 |
InChIKey
|
InChI |
1.06 |
UQNGWKIAUTZMKI-VIFPVBQESA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
CC(C)C(CO)Nc1ncnc2[NH]ccc21 |
4 |
SMILES
|
CACTVS |
3.385 |
CC(C)[CH](CO)Nc1ncnc2[nH]ccc12 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC(C)C(CO)Nc1c2cc[nH]c2ncn1 |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
CC(C)[C@H](CO)Nc1ncnc2[nH]ccc12 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC(C)[C@H](CO)Nc1c2cc[nH]c2ncn1 |
|