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PDBeChem : Molecule Descriptors
Molecule : JPH
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C17H17N5O3/c1-11-8-17(23)19-16(18-11)4-5-22-10-13(20-21-22)12-2-3-14-15(9-12)25-7-6-24-14/h2-3,8-10H,4-7H2,1H3,(H,18,19,23) |
2 |
InChIKey
|
InChI |
1.03 |
HUPUXSMUAITIDA-UHFFFAOYSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
CC1=CC(=O)N=C(CCn2cc(nn2)c3ccc4OCCOc4c3)N1 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC1=CC(=O)N=C(N1)CCn2cc(nn2)c3ccc4c(c3)OCCO4 |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
CC1=CC(=O)N=C(CCn2cc(nn2)c3ccc4OCCOc4c3)N1 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC1=CC(=O)N=C(N1)CCn2cc(nn2)c3ccc4c(c3)OCCO4 |
|