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PDBeChem : Molecule Descriptors
Molecule : 4IJ
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C14H11ClN2O2/c15-9-6-10(8-16-7-9)19-14(18)12-2-1-3-13-11(12)4-5-17-13/h1-3,6-8,17H,4-5H2 |
2 |
InChIKey
|
InChI |
1.03 |
JROSKNTUYSPHGX-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
Clc1cc(cnc1)OC(=O)c1cccc2NCCc12 |
4 |
SMILES
|
CACTVS |
3.385 |
Clc1cncc(OC(=O)c2cccc3NCCc23)c1 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(c2c(c1)NCC2)C(=O)Oc3cc(cnc3)Cl |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
Clc1cncc(OC(=O)c2cccc3NCCc23)c1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(c2c(c1)NCC2)C(=O)Oc3cc(cnc3)Cl |
|