Pharmacophore fingerprint [gxsb00].
Table 1. Pharmacophore fingerprint definition
| Bit position | Set when |
|---|---|
| 1 | Fraction of rotatable bonds > 0.0 |
| 2 | Fraction of rotatable bonds > 0.1 |
| 3 | Fraction of rotatable bonds > 0.2 |
| 4 | Fraction of rotatable bonds > 0.3 |
| 5 | Fraction of rotatable bonds > 0.4 |
| 6 | Aromatic bonds in molecule > 2 |
| 7 | Aromatic bonds in molecule > 8 |
| 8 | Aromatic bonds in molecule > 16 |
| 9 | Aromatic bonds in molecule > 20 |
| 10 | Aromatic bonds in molecule > 26 |
| 11 | Aromatic bonds in molecule > 32 |
| 12 | Aromatic bonds in molecule > 38 |
| 13 | Molecule contains a heterocycle |
| 14 | Molecule contains an aromatic hydroxy group |
| 15 | Molecule contains an aliphatic hydroxy group |
| 16 | Molecule contains an aliphatic secondary amine |
| 17 | Molecule contains an aliphatic tertiary amine |
| 18 | Molecule contains a phenyl ring |
| 19 | Molecule contains a ring containing nitrogen |
| 20 | Molecule contains a -SO2 group |
| 21 | Molecule contains a -SO |
| 22 | Molecule contains an ester |
| 23 | Molecule contains an amide |
| 24 | Molecule contains a 5-membered non-aromatic ring |
| 25 | Molecule contains a 5-membered aromatic ring |
| 26 | Molecule contains a 9-membered or larger (fused) ring |
| 27 | Molecule contains a fused ring system |
| 28 | Molecule contains a fused aromatic ring system |
| 29 | Molecule contains a -OSO group |
| 30 | Molecule contains a halogen atom |
| 31 | Molecule contains a nitrogen atom attached to alpha-carbon of aromatic system |
| 32 | Molecule contains a -NO2 group |
| 33 | Molecule contains rings separated by 2-3 non-ring atoms |
| 34 | Molecule contains rings separated by 4-5 non-ring atoms |
| 35 | Molecule contains a NN group |
| 36 | Molecule contains a carbon atom attached to 3 carbons and a hetero atom |
| 37 | Molecule contains an oxygen atom separated by 2 atoms |
| 38 | Molecule contains a methyl group attached to hetero atom |
| 39 | Molecule contains a double bond |
| 40 | Molecule contains a non-H atom linked to 3 heteroatoms |
| 41 | Molecule contains a quaternary atom |
| 42 | Molecule contains 2 methylenes separated by 2 atoms |
| 43 | Molecule contains a non-ring oxygen atom attached to aromatic system |
| 44 | Molecule contains 2 non-C,H atoms separated by 2 atoms |
| 45 | Number of hydrogen bond acceptors >= 1 |
| 46 | Number of hydrogen bond acceptors >= 2 |
| 47 | Number of hydrogen bond acceptors >= 3 |
| 48 | Number of hydrogen bond acceptors >= 4 |
| 49 | Number of hydrogen bond acceptors >= 5 |
| 50 | Number of hydrogen bond acceptors >= 6 |
| 51 | Number of hydrogen bond acceptors >= 7 |
| 52 | Number of hydrogen bond acceptors >= 8 |
| 53 | Number of hydrogen bond acceptors >= 9 |
| 54 | Number of hydrogen bond acceptors >= 10 |
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