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PDBeChem : Molecule Descriptors
Molecule : 7VV
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C18H24FN3O/c1-11(2)17-16-7-4-12(10-22(16)18(20)21-17)8-13-9-14(23-3)5-6-15(13)19/h5-6,9,11-12H,4,7-8,10H2,1-3H3,(H2,20,21)/t12-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
XJHGXEWMRNPZQE-LBPRGKRZSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
c3c(cc(CC2CCc1c(C(C)C)nc(n1C2)N)c(c3)F)OC |
4 |
SMILES
|
CACTVS |
3.385 |
COc1ccc(F)c(C[CH]2CCc3n(C2)c(N)nc3C(C)C)c1 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CC(C)c1c2n(c(n1)N)CC(CC2)Cc3cc(ccc3F)OC |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
COc1ccc(F)c(C[C@@H]2CCc3n(C2)c(N)nc3C(C)C)c1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
CC(C)c1c2n(c(n1)N)C[C@@H](CC2)Cc3cc(ccc3F)OC |
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