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PDBeChem : Molecule Descriptors
Molecule : A1AE2
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.06 |
InChI=1S/C33H51N5O4/c1-4-10-28-12-5-6-14-33(28)42-25-30(39)21-34-19-9-13-29-23-38(37-36-29)20-8-7-11-27-15-17-32(18-16-27)41-24-31(40)22-35-26(2)3/h5-6,12,14-18,23,26,30-31,34-35,39-40H,4,7-11,13,19-22,24-25H2,1-3H3 |
2 |
InChIKey
|
InChI |
1.06 |
YQSRDTSIHACZCZ-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
CC(C)NCC(O)COc1ccc(CCCCn2cc(nn2)CCCNCC(O)COc2ccccc2CCC)cc1 |
4 |
SMILES
|
CACTVS |
3.385 |
CCCc1ccccc1OC[CH](O)CNCCCc2cn(CCCCc3ccc(OC[CH](O)CNC(C)C)cc3)nn2 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCCc1ccccc1OCC(CNCCCc2cn(nn2)CCCCc3ccc(cc3)OCC(CNC(C)C)O)O |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
CCCc1ccccc1OC[C@@H](O)CNCCCc2cn(CCCCc3ccc(OC[C@@H](O)CNC(C)C)cc3)nn2 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCCc1ccccc1OC[C@H](CNCCCc2cn(nn2)CCCCc3ccc(cc3)OC[C@H](CNC(C)C)O)O |
|