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3DMET:
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2D and 3D structures/descriptors
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| 2D structure |
We are very sorry not to find the file.
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| 3D structure |
Very sorry not to find the structure.
Now sending message to the authors to notify the lack of the entry.
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2D descriptors
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3D descriptors
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| Formal charge |
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| Weight |
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| LogP(o/w) |
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| SlogP |
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| LogS |
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| SMR |
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| TPSA (A2) |
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| Number of rings |
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| Number of atoms |
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| Chiral atoms |
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| H-bond acceptor |
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| H-bond donor |
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| Acidic atoms |
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| Basic atoms |
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| Aromatic atoms |
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| Heavy atoms |
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| Number of bonds |
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| Single bonds |
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| Rotatable single bonds |
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| Double bonds |
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| Triple bonds |
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| Aromatic bonds |
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| Volume (A3) |
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| ASA (A2) |
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| VSA (A2) |
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| Density |
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| Diameter |
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| Dipole (debye) |
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| Globularity |
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| Potential energy (kcal/mol) |
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| angle bend energy |
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| electrostatic energy |
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| non-bond energy |
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| out-of-plane energy |
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| solvation energy |
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| bond stretch-bend energy |
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| torsion energy |
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| Van del Waals energy |
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Three-dimensionalizing operation
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| converted by |
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| confirmed by |
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| status |
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