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AdrianM0
/
RedDB

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csv
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1
AdrianM0 commited on
Commit
026013c
·
1 Parent(s): 1a602f2

Upload RedDBv2.csv

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Files changed (1) hide show
  1. RedDBv2.csv +1 -1
RedDBv2.csv CHANGED
@@ -1,4 +1,4 @@
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- ,id,SMILES,InChIKey,solubilityAqSolPred,molecularSurface,reactionFieldEnergy,solventAccessSurface,cavityEnergy,gasEnergy,gasHomo,gasLumo,solutionEnergy,solutionHomo,solutionLumo,nuclearRepulsionEnergy,optGasEnergy,optGasHomo,optGasLumo
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  0,1,O=C1CC(=O)C=C1,MCFZBCCYOPSZLG-UHFFFAOYSA-N,-0.487,115.6601,-15.48447,255.66026,3.94214,-342.98348,-0.22094,-0.14505,-342.99789,-0.22923,-0.14468,265.212553151,-342.98347,-0.22092,-0.14506
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  1,2,O=C1CC(=O)C(O)=C1O,FGTVOMHLQDTQAT-UHFFFAOYSA-N,-0.241,125.11465,-21.36507,269.30579,4.05413,-493.31815,-0.23172,-0.13152,-493.3384,-0.23053,-0.1324,432.901603,-493.31817,-0.23173,-0.1315
4
  2,3,O=C1CC(=O)C(F)=C1F,FXAKRDFRFAQBST-UHFFFAOYSA-N,-0.587,129.33674,-14.25354,276.86728,4.11618,-541.28457,-0.24345,-0.15429,-541.29696,-0.24752,-0.15148,426.523853183,-541.28462,-0.24344,-0.15428
 
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+ ,id,SMILES,InChI,solubilityAqSolPred,molecularSurface,reactionFieldEnergy,solventAccessSurface,cavityEnergy,gasEnergy,gasHomo,gasLumo,solutionEnergy,solutionHomo,solutionLumo,nuclearRepulsionEnergy,optGasEnergy,optGasHomo,optGasLumo
2
  0,1,O=C1CC(=O)C=C1,MCFZBCCYOPSZLG-UHFFFAOYSA-N,-0.487,115.6601,-15.48447,255.66026,3.94214,-342.98348,-0.22094,-0.14505,-342.99789,-0.22923,-0.14468,265.212553151,-342.98347,-0.22092,-0.14506
3
  1,2,O=C1CC(=O)C(O)=C1O,FGTVOMHLQDTQAT-UHFFFAOYSA-N,-0.241,125.11465,-21.36507,269.30579,4.05413,-493.31815,-0.23172,-0.13152,-493.3384,-0.23053,-0.1324,432.901603,-493.31817,-0.23173,-0.1315
4
  2,3,O=C1CC(=O)C(F)=C1F,FXAKRDFRFAQBST-UHFFFAOYSA-N,-0.587,129.33674,-14.25354,276.86728,4.11618,-541.28457,-0.24345,-0.15429,-541.29696,-0.24752,-0.15148,426.523853183,-541.28462,-0.24344,-0.15428