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PDBeChem : Molecule Descriptors
Molecule : 2RN
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C20H15N3O/c24-17-8-4-7-16(13-17)19-18(14-9-11-21-12-10-14)22-20(23-19)15-5-2-1-3-6-15/h1-13,24H,(H,22,23) |
2 |
InChIKey
|
InChI |
1.03 |
KPDQHNUZQHJLSJ-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
n2c(c(c1cccc(O)c1)nc2c3ccccc3)c4ccncc4 |
4 |
SMILES
|
CACTVS |
3.385 |
Oc1cccc(c1)c2[nH]c(nc2c3ccncc3)c4ccccc4 |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)c2[nH]c(c(n2)c3ccncc3)c4cccc(c4)O |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
Oc1cccc(c1)c2[nH]c(nc2c3ccncc3)c4ccccc4 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)c2[nH]c(c(n2)c3ccncc3)c4cccc(c4)O |
|