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PDBeChem : Molecule Descriptors
Molecule : I63
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C32H41NO9/c1-6-32(2,3)29(36)30(37)33-17-8-7-12-24(33)31(38)42-25(22-10-9-11-23(19-22)41-20-28(34)35)15-13-21-14-16-26(39-4)27(18-21)40-5/h9-11,14,16,18-19,24-25H,6-8,12-13,15,17,20H2,1-5H3,(H,34,35)/t24-,25+/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
CKUAMXWZIHXZJC-LOSJGSFVSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C(C(=O)C(C)(C)CC)N3C(C(=O)OC(c1cccc(OCC(=O)O)c1)CCc2ccc(OC)c(OC)c2)CCCC3 |
4 |
SMILES
|
CACTVS |
3.370 |
CCC(C)(C)C(=O)C(=O)N1CCCC[CH]1C(=O)O[CH](CCc2ccc(OC)c(OC)c2)c3cccc(OCC(O)=O)c3 |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc2ccc(c(c2)OC)OC)c3cccc(c3)OCC(=O)O |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc2ccc(OC)c(OC)c2)c3cccc(OCC(O)=O)c3 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc2ccc(c(c2)OC)OC)c3cccc(c3)OCC(=O)O |
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