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PDBeChem : Molecule Descriptors
Molecule : A1AN4
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.06 |
InChI=1S/C21H25N5O3/c1-4-22-21(27)15-10-14-19(25-15)23-11-24-20(14)26-18(12(2)3)13-5-6-16-17(9-13)29-8-7-28-16/h5-6,9-12,18H,4,7-8H2,1-3H3,(H,22,27)(H2,23,24,25,26)/t18-/m0/s1 |
2 |
InChIKey
|
InChI |
1.06 |
VWSLKHOHFKBICN-SFHVURJKSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
CCNC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2OCCOc2c1)C(C)C |
4 |
SMILES
|
CACTVS |
3.385 |
CCNC(=O)c1[nH]c2ncnc(N[CH](C(C)C)c3ccc4OCCOc4c3)c2c1 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCNC(=O)c1cc2c([nH]1)ncnc2NC(c3ccc4c(c3)OCCO4)C(C)C |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
CCNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4OCCOc4c3)c2c1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCNC(=O)c1cc2c([nH]1)ncnc2N[C@H](c3ccc4c(c3)OCCO4)C(C)C |
|