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PDBeChem : Molecule Descriptors
Molecule : A1AL5
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.06 |
InChI=1S/C21H25N5O3S/c1-12(2)18(14-7-6-13-5-4-8-30(28,29)17(13)9-14)26-20-15-10-16(21(27)22-3)25-19(15)23-11-24-20/h6-7,9-12,18H,4-5,8H2,1-3H3,(H,22,27)(H2,23,24,25,26)/t18-/m0/s1 |
2 |
InChIKey
|
InChI |
1.06 |
HBSNGOMIXYUKLX-SFHVURJKSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
CNC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C |
4 |
SMILES
|
CACTVS |
3.385 |
CNC(=O)c1[nH]c2ncnc(N[CH](C(C)C)c3ccc4CCC[S](=O)(=O)c4c3)c2c1 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)C(=O)NC |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
CNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4CCC[S](=O)(=O)c4c3)c2c1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)C(=O)NC |
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