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PDBeChem : Molecule Descriptors
Molecule : 0RK
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C24H20Cl2N2O6S/c1-13-9-14(23(29)27-16-4-5-18(24(30)31)19(26)12-16)10-20-17(13)7-8-28(20)35(32,33)22-11-15(25)3-6-21(22)34-2/h3-6,9-12H,7-8H2,1-2H3,(H,27,29)(H,30,31) |
2 |
InChIKey
|
InChI |
1.03 |
ORSDIQTZRNGVQZ-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C(O)c1ccc(cc1Cl)NC(=O)c2cc(c3c(c2)N(CC3)S(=O)(=O)c4cc(Cl)ccc4OC)C |
4 |
SMILES
|
CACTVS |
3.370 |
COc1ccc(Cl)cc1[S](=O)(=O)N2CCc3c(C)cc(cc23)C(=O)Nc4ccc(C(O)=O)c(Cl)c4 |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
Cc1cc(cc2c1CCN2S(=O)(=O)c3cc(ccc3OC)Cl)C(=O)Nc4ccc(c(c4)Cl)C(=O)O |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
COc1ccc(Cl)cc1[S](=O)(=O)N2CCc3c(C)cc(cc23)C(=O)Nc4ccc(C(O)=O)c(Cl)c4 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
Cc1cc(cc2c1CCN2S(=O)(=O)c3cc(ccc3OC)Cl)C(=O)Nc4ccc(c(c4)Cl)C(=O)O |
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