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PDBeChem : Molecule Descriptors
Molecule : RW9
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.06 |
InChI=1S/C24H21ClN4O3/c1-26-21(30)13-28-14-24(19-10-16(25)6-7-18(19)22(28)31)8-9-29(23(24)32)20-12-27-11-15-4-2-3-5-17(15)20/h2-7,10-12H,8-9,13-14H2,1H3,(H,26,30)/t24-/m1/s1 |
2 |
InChIKey
|
InChI |
1.06 |
ZIZXURDLSUGNHT-XMMPIXPASA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
CNC(=O)CN1CC2(CCN(C2=O)c2cncc3ccccc32)c2cc(Cl)ccc2C1=O |
4 |
SMILES
|
CACTVS |
3.385 |
CNC(=O)CN1C[C]2(CCN(C2=O)c3cncc4ccccc34)c5cc(Cl)ccc5C1=O |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CNC(=O)CN1CC2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4ccccc34)c5cc(Cl)ccc5C1=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl |
|