Unique Molecules

Unique Molecules Included:
• Molecules without stereocenters
• Molecules with preserved stereochemistry
• Molecules with stereocenters where absolute stereochemistry is not defined

716697

Total Collections

70

Unique Organisms

70896

Citations Mapped

124690

Detailed Analytics

Comprehensive breakdown of database relationships and coverage

Organisms with IRI
63,924
90.2% of total organisms
Molecules with Organisms
305,138
42.6% of total molecules
Molecules with Citations
271,049
37.8% of total molecules
Distinct Geo Locations
2,678
Molecules with Geo Locations
63,473
8.9% of total molecules
Revoked Molecules
38,771
5.1% of all molecules

NP-Likeness Score

COCONUT Annotation Score

Total atom count

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Heavy atom count

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Molecular weight

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Exact molecular weight

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Alogp

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Topological polar surface area

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Rotatable bond count

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Hydrogen bond acceptors

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Hydrogen bond donors

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Hydrogen bond acceptors Lipinski

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Hydrogen bond donors Lipinski

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Lipinski's rule of 5 violations

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Aromatic rings count

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QED drug likeness

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Formal charge

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Fraction Csp3

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Number of minimal rings

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Van der Waals volume (Vw )

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ClassyFire's Chemical Classes

NPClassifier's Chemical Classes

Collection Overlap Heatmap

NP Classifier Distribution by Collection

Chart Filters

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