|
PDBeChem : Molecule Descriptors
Molecule : 9Z0
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C8H10Br2N2O2/c9-5-4-6(12-7(5)10)8(14)11-2-1-3-13/h4,12-13H,1-3H2,(H,11,14) |
2 |
InChIKey
|
InChI |
1.03 |
UAVIBMSTKCBELE-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C(c1cc(Br)c(Br)n1)NCCCO |
4 |
SMILES
|
CACTVS |
3.385 |
OCCCNC(=O)c1[nH]c(Br)c(Br)c1 |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1c(c([nH]c1C(=O)NCCCO)Br)Br |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
OCCCNC(=O)c1[nH]c(Br)c(Br)c1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1c(c([nH]c1C(=O)NCCCO)Br)Br |
|