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PDBeChem : Molecule Descriptors
Molecule : 7CW
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C34H50Cl2N2O5/c1-20(4-7-30(41)37-12-13-38-32(42)43-19-21-14-23(35)18-24(36)15-21)26-5-6-27-31-28(9-11-34(26,27)3)33(2)10-8-25(39)16-22(33)17-29(31)40/h14-15,18,20,22,25-29,31,39-40H,4-13,16-17,19H2,1-3H3,(H,37,41)(H,38,42)/t20-,22+,25-,26-,27+,28+,29+,31+,33+,34-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
RGSSNYYHNQIMAB-ZSCMZCBDSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
C[CH](CCC(=O)NCCNC(=O)OCc1cc(Cl)cc(Cl)c1)[CH]2CC[CH]3[CH]4[CH](O)C[CH]5C[CH](O)CC[C]5(C)[CH]4CC[C]23C |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CC(CCC(=O)NCCNC(=O)OCc1cc(cc(c1)Cl)Cl)C2CCC3C2(CCC4C3C(CC5C4(CCC(C5)O)C)O)C |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
C[C@H](CCC(=O)NCCNC(=O)OCc1cc(Cl)cc(Cl)c1)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
C[C@H](CCC(=O)NCCNC(=O)OCc1cc(cc(c1)Cl)Cl)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)C |
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