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PDBeChem : Molecule Descriptors
Molecule : XX5
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C19H23Cl2N3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)/t16-,17-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
NTCCRGGIJNDEAB-IRXDYDNUSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C(O)C(NC(C(=O)O)Cc1cncn1Cc2cc(Cl)cc(Cl)c2)CC(C)C |
4 |
SMILES
|
CACTVS |
3.341 |
CC(C)C[CH](N[CH](Cc1cncn1Cc2cc(Cl)cc(Cl)c2)C(O)=O)C(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(C)CC(C(=O)O)NC(Cc1cncn1Cc2cc(cc(c2)Cl)Cl)C(=O)O |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
CC(C)C[C@H](N[C@@H](Cc1cncn1Cc2cc(Cl)cc(Cl)c2)C(O)=O)C(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(C)C[C@@H](C(=O)O)N[C@@H](Cc1cncn1Cc2cc(cc(c2)Cl)Cl)C(=O)O |
|