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PDBeChem : Molecule Descriptors
Molecule : 896
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C21H29N3O2/c1-6-24(15(2)3)21(25)18-11-16(4)12-20(13-18)26-14-17(5)23-19-7-9-22-10-8-19/h7-13,15,17H,6,14H2,1-5H3,(H,22,23)/t17-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
JMPSZYHYDMQFEO-KRWDZBQOSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C(N(C(C)C)CC)c2cc(OCC(Nc1ccncc1)C)cc(c2)C |
4 |
SMILES
|
CACTVS |
3.341 |
CCN(C(C)C)C(=O)c1cc(C)cc(OC[CH](C)Nc2ccncc2)c1 |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CCN(C(C)C)C(=O)c1cc(cc(c1)OCC(C)Nc2ccncc2)C |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
CCN(C(C)C)C(=O)c1cc(C)cc(OC[C@H](C)Nc2ccncc2)c1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CCN(C(C)C)C(=O)c1cc(cc(c1)OC[C@H](C)Nc2ccncc2)C |
|