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PDBeChem : Molecule Descriptors
Molecule : 6K4
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C23H22ClN7O3/c1-23(2,12-32)31-11-18(17-10-28-22(25)30-21(17)31)20(34)13-5-16(9-26-7-13)29-19(33)6-15-4-3-14(24)8-27-15/h3-5,7-11,32H,6,12H2,1-2H3,(H,29,33)(H2,25,28,30) |
2 |
InChIKey
|
InChI |
1.03 |
BPIWZDNVMQQBQX-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
C(O)C(C)(C)n2cc(c1cnc(N)nc12)C(=O)c4cc(NC(Cc3ncc(cc3)Cl)=O)cnc4 |
4 |
SMILES
|
CACTVS |
3.385 |
CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cn3)c2)c4cnc(N)nc14 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.4 |
CC(C)(CO)n1cc(c2c1nc(nc2)N)C(=O)c3cc(cnc3)NC(=O)Cc4ccc(cn4)Cl |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cn3)c2)c4cnc(N)nc14 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.4 |
CC(C)(CO)n1cc(c2c1nc(nc2)N)C(=O)c3cc(cnc3)NC(=O)Cc4ccc(cn4)Cl |
|