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PDBeChem : Molecule Descriptors
Molecule : 9UA
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C26H30F2N6O2/c1-16(35)32-8-5-23-22(14-32)26(30-34(23)19-6-9-36-15-19)33-7-3-4-17-10-20(18-12-29-31(2)13-18)21(25(27)28)11-24(17)33/h10-13,19,25H,3-9,14-15H2,1-2H3/t19-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
FLTYKXCCCAPRLV-IBGZPJMESA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
C1CC(CO1)n6c2CCN(C(C)=O)Cc2c(N4CCCc3cc(c(cc34)C(F)F)c5cnn(c5)C)n6 |
4 |
SMILES
|
CACTVS |
3.385 |
Cn1cc(cn1)c2cc3CCCN(c3cc2C(F)F)c4nn([CH]5CCOC5)c6CCN(Cc46)C(C)=O |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CC(=O)N1CCc2c(c(nn2C3CCOC3)N4CCCc5c4cc(c(c5)c6cnn(c6)C)C(F)F)C1 |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
Cn1cc(cn1)c2cc3CCCN(c3cc2C(F)F)c4nn([C@H]5CCOC5)c6CCN(Cc46)C(C)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
CC(=O)N1CCc2c(c(nn2[C@H]3CCOC3)N4CCCc5c4cc(c(c5)c6cnn(c6)C)C(F)F)C1 |
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