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PDBeChem : Molecule Descriptors
Molecule : 6ZT
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C32H34Cl2N4O3/c1-19(2)30-28-29(35-38(30)24-9-7-8-10-26(24)40-6)32(39)37(31(28)23-13-11-21(33)17-20(23)3)25-18-22(34)12-14-27(25)41-16-15-36(4)5/h7-14,17-19,31H,15-16H2,1-6H3/t31-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
YBMQYNARIZUNIO-HKBQPEDESA-N |
3 |
SMILES
|
CACTVS |
3.385 |
COc1ccccc1n2nc3C(=O)N([CH](c4ccc(Cl)cc4C)c3c2C(C)C)c5cc(Cl)ccc5OCCN(C)C |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.5 |
Cc1cc(ccc1C2c3c(nn(c3C(C)C)c4ccccc4OC)C(=O)N2c5cc(ccc5OCCN(C)C)Cl)Cl |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
COc1ccccc1n2nc3C(=O)N([C@@H](c4ccc(Cl)cc4C)c3c2C(C)C)c5cc(Cl)ccc5OCCN(C)C |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.5 |
Cc1cc(ccc1[C@H]2c3c(nn(c3C(C)C)c4ccccc4OC)C(=O)N2c5cc(ccc5OCCN(C)C)Cl)Cl |
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