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PDBeChem : Molecule Descriptors
Molecule : M1X
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C32H37ClFN7O2/c1-21(34)31(42)41-17-16-40(18-23(41)11-13-35)30-25-12-15-39(28-10-4-7-22-6-3-9-26(33)29(22)28)19-27(25)36-32(37-30)43-20-24-8-5-14-38(24)2/h3-4,6-7,9-10,21,23-24H,5,8,11-12,14-20H2,1-2H3/t21-,23-,24-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
BQFJNAAUAQEWHZ-XWGVYQGASA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
n2c(N1CCN(C(C(C)F)=O)C(C1)CC#N)c4CCN(Cc4nc2OCC3N(C)CCC3)c5cccc6c5c(ccc6)Cl |
4 |
SMILES
|
CACTVS |
3.385 |
C[CH](F)C(=O)N1CCN(C[CH]1CC#N)c2nc(OC[CH]3CCCN3C)nc4CN(CCc24)c5cccc6cccc(Cl)c56 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC(C(=O)N1CCN(CC1CC#N)c2c3c(nc(n2)OCC4CCCN4C)CN(CC3)c5cccc6c5c(ccc6)Cl)F |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
C[C@H](F)C(=O)N1CCN(C[C@@H]1CC#N)c2nc(OC[C@@H]3CCCN3C)nc4CN(CCc24)c5cccc6cccc(Cl)c56 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
C[C@@H](C(=O)N1CCN(C[C@@H]1CC#N)c2c3c(nc(n2)OC[C@@H]4CCCN4C)CN(CC3)c5cccc6c5c(ccc6)Cl)F |
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