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PDBeChem : Molecule Descriptors
Molecule : 78R
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C35H46N4O7/c1-22(2)31-33(42)36-29(20-25-12-8-14-27(40)19-25)34(43)39-17-9-15-28(38-39)35(44)46-21-26-13-7-11-24(18-26)10-5-6-16-30(45-4)23(3)32(41)37-31/h5,7-8,10-14,18-19,22-23,28-31,38,40H,6,9,15-17,20-21H2,1-4H3,(H,36,42)(H,37,41)/b10-5+/t23-,28+,29+,30-,31+/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
FLZFOCXCNGEIHF-HEPDUKFXSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
N1N4CCCC1C(OCc2cccc(c2)C=CCCC(C(C(NC(C(=O)NC(Cc3cccc(c3)O)C4=O)C(C)C)=O)C)OC)=O |
4 |
SMILES
|
CACTVS |
3.385 |
CO[CH]1CCC=Cc2cccc(COC(=O)[CH]3CCC[N](N3)C(=O)[CH](Cc4cccc(O)c4)NC(=O)[CH](NC(=O)[CH]1C)C(C)C)c2 |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC1C(CCC=Cc2cccc(c2)COC(=O)C3CCCN(N3)C(=O)C(NC(=O)C(NC1=O)C(C)C)Cc4cccc(c4)O)OC |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
CO[C@@H]1CC/C=C/c2cccc(COC(=O)[C@@H]3CCC[N@](N3)C(=O)[C@H](Cc4cccc(O)c4)NC(=O)[C@@H](NC(=O)[C@@H]1C)C(C)C)c2 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
C[C@@H]1[C@@H](CC/C=C/c2cccc(c2)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)Cc4cccc(c4)O)OC |
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