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PDBeChem : Molecule Descriptors
Molecule : HXW
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C19H24N6S/c1-23-11-6-14(7-12-23)24(2)19-21-16-8-13-26-17(16)18(22-19)25-10-3-4-15(25)5-9-20/h3,8,10,13-15H,4-7,11-12H2,1-2H3/t15-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
ZMXVLDNFPUUWQK-HNNXBMFYSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
CN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N4C=CC[CH]4CC#N |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N4C=CCC4CC#N |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
CN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N4C=CC[C@H]4CC#N |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
CN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N4C=CC[C@H]4CC#N |
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