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PDBeChem : Molecule Descriptors
Molecule : 0TM
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C19H18ClN5O3S/c1-25(2)15(26)9-29-19-23-17(16-10(7-21)8-22-18(16)24-19)11-5-13(27-3)14(28-4)6-12(11)20/h5-6,8H,9H2,1-4H3,(H,22,23,24) |
2 |
InChIKey
|
InChI |
1.03 |
JLZNENFSPWZCAG-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
Clc3cc(OC)c(OC)cc3c1nc(nc2c1c(C#N)cn2)SCC(=O)N(C)C |
4 |
SMILES
|
CACTVS |
3.370 |
COc1cc(Cl)c(cc1OC)c2nc(SCC(=O)N(C)C)nc3[nH]cc(C#N)c23 |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CN(C)C(=O)CSc1nc(c2c(c[nH]c2n1)C#N)c3cc(c(cc3Cl)OC)OC |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
COc1cc(Cl)c(cc1OC)c2nc(SCC(=O)N(C)C)nc3[nH]cc(C#N)c23 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CN(C)C(=O)CSc1nc(c2c(c[nH]c2n1)C#N)c3cc(c(cc3Cl)OC)OC |
|