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PDBeChem : Molecule Descriptors
Molecule : UMR
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.06 |
InChI=1S/C23H26Cl2N4O2S/c1-3-16-14-28(15-19-7-4-5-10-27-19)23(30)22-9-6-8-21(16)29(22)32(31,26-2)20-12-17(24)11-18(25)13-20/h3-5,7,10-13,16,21-22H,1,6,8-9,14-15H2,2H3/t16-,21+,22-,32-/m0/s1 |
2 |
InChIKey
|
InChI |
1.06 |
DQVUTGFTLVPMDO-WVGZOYKRSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
CN=[S](=O)(N1[CH]2CCC[CH]1C(=O)N(C[CH]2C=C)Cc3ccccn3)c4cc(Cl)cc(Cl)c4 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CN=S(=O)(c1cc(cc(c1)Cl)Cl)N2C3CCCC2C(=O)N(CC3C=C)Cc4ccccn4 |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
CN=[S@](=O)(N1[C@@H]2CCC[C@H]1C(=O)N(C[C@@H]2C=C)Cc3ccccn3)c4cc(Cl)cc(Cl)c4 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CN=[S@@](=O)(c1cc(cc(c1)Cl)Cl)N2[C@@H]3CCC[C@H]2C(=O)N(C[C@@H]3C=C)Cc4ccccn4 |
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