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Table 2 PubChem3D Entrez indexes

From: PubChem3D: a new resource for scientists

Index name

Description and example query

ConformerCount3D

Conformer count (e.g., for compounds with only 1-5 conformers in their ensemble: "1:5[ConformerCount3D]")

ConformerModelRmsd3D

Conformer sampling RMSD in Ã… (e.g., for compounds with 0.4 Ã… sampling RMSD: "0.4[ConformerModelRmsd3D]")

EffectiveRotorCount3D

Effective rotor count (e.g., for compounds with 5.2-5.6 effective rotors: "5.2:5.6[EffectiveRotorCount3D]")

FeatureCount3D

Total count of individual features (e.g., for compounds with 0-4 total features: "0:4[FeatureCount3D]")

FeatureAcceptorCount3D

Hydrogen-bond acceptor count (e.g., for compounds with three acceptor features: "3[FeatureAcceptorCount3D]")

FeatureAnionCount3D

Anion count at pH 7 (e.g., for compounds with 0-1 anion features: "0:1[FeatureAnionCount3D]")

FeatureCationCount3D

Cation count at pH 7 (e.g., for compounds with one cation feature: "1[FeatureCationCount3D]")

FeatureDonorCount3D

Hydrogen-bond donor count (e.g., for compounds with 5-11 donor features: "5:11[FeatureDonorCount3D]")

FeatureHydrophobeCount3D

Hydrophobe count (e.g., for compounds with no hydrophobe features: "0[FeatureHydrophobeCount3D]")

FeatureRingCount3D

Ring count (e.g., for compounds with 1-2 ring features: "1:2[FeatureRingCount3D]")

Volume3D

Analytic volume of the first diverse conformer (default conformer) for each compound (e.g., for volume range 110-220.5 Ã…3: "110:220.5[Volume3D]")

XStericQuadrupole3D

Qx (describes length) of the first diverse conformer (default conformer) for each compound (e.g., for Qx range 20.2-30.4 Ã…5: "20.2:30.4[XStericQuadrupole3D]")

YStericQuadrupole3D

Qy (describes width) of the first diverse conformer (default conformer) for each compound (e.g., for Qy range 5.1-9.8 Ã…5: "5.1:9.8[YStericQuadrupole3D]")

ZStericQuadrupole3D

Qz (describes height) of the first diverse conformer (default conformer) for each compound (e.g., for Qz range 1.3-4.2 Ã…5: "1.3:4.2[ZStericQuadrupole3D]")

  1. Searchable compound- and conformer-specific fields available for PubChem Compound records.