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PDBeChem : Molecule Descriptors
Molecule : 12S
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C25H33N5/c1-17-10-22(29-24(27)12-17)7-5-20-14-19(4-3-9-26)15-21(16-20)6-8-23-11-18(2)13-25(28)30-23/h10-16H,3-9,26H2,1-2H3,(H2,27,29)(H2,28,30) |
2 |
InChIKey
|
InChI |
1.03 |
TUMIYXWSFLIVFR-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
n1c(N)cc(cc1CCc2cc(cc(c2)CCCN)CCc3nc(N)cc(c3)C)C |
4 |
SMILES
|
CACTVS |
3.370 |
Cc1cc(N)nc(CCc2cc(CCCN)cc(CCc3cc(C)cc(N)n3)c2)c1 |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
Cc1cc(nc(c1)N)CCc2cc(cc(c2)CCc3cc(cc(n3)N)C)CCCN |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
Cc1cc(N)nc(CCc2cc(CCCN)cc(CCc3cc(C)cc(N)n3)c2)c1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
Cc1cc(nc(c1)N)CCc2cc(cc(c2)CCc3cc(cc(n3)N)C)CCCN |
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