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PDBeChem : Molecule Descriptors
Molecule : I2D
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C23H19ClN4O/c24-21-5-1-3-18(11-21)16-28(23(29)12-17-4-2-10-25-13-17)22-8-6-19(7-9-22)20-14-26-27-15-20/h1-11,13-15H,12,16H2,(H,26,27) |
2 |
InChIKey
|
InChI |
1.03 |
LLFIKGDQQRLTFJ-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
Clc1cccc(c1)CN(c1ccc(cc1)c1c[NH]nc1)C(=O)Cc1cccnc1 |
4 |
SMILES
|
CACTVS |
3.385 |
Clc1cccc(CN(C(=O)Cc2cccnc2)c3ccc(cc3)c4c[nH]nc4)c1 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(cc(c1)Cl)CN(c2ccc(cc2)c3c[nH]nc3)C(=O)Cc4cccnc4 |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
Clc1cccc(CN(C(=O)Cc2cccnc2)c3ccc(cc3)c4c[nH]nc4)c1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(cc(c1)Cl)CN(c2ccc(cc2)c3c[nH]nc3)C(=O)Cc4cccnc4 |
|