OPReactantPairId: 1898, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].C[N:12](C)[CH:11]=[CH2:10].CN(C)C=C.[OH3+]

OrbPairId : 1065, Prediction : 10.924108

Neg data
[H:20][OH2+:21].C[N:10](C)C=C.CN(C)C=C.[OH3+]

OrbPairId : 1031765, Prediction : 13.587581

OPReactantPairId: 3391, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][NH:21]C(=O)C=C.C=CC(=O)N.C=CC(=O)NC[CH:10]=[C:11](N)[O-:12].C=CC(=O)NCC=C(N)[O-]

OrbPairId : 3148, Prediction : 11.726809

Neg data
[H:20][NH:21][C:22](=[O:23])C=C.C=CC(=O)N.C=CC(=O)NC[CH:10]=[C:11](N)[O-:12].C=CC(=O)NCC=C(N)[O-]

OrbPairId : 6516673, Prediction : 11.879131

OPReactantPairId: 1375, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC[C:20]1(C([OH+:21]1)C)C.CCC1(C([OH+]1)C)C.[Br-:10].[Br-]

OrbPairId : 504, Prediction : 19.012340

Neg data
[H:20][O+:21]1C(C1(C)CC)C.CCC1(C([OH+]1)C)C.[Br-:10].[Br-]

OrbPairId : 7831, Prediction : 20.285111

OPReactantPairId: 1782, ReactionConditionsId: 2

NumPos: 1, numNeg: 3

Pos data
[H:20][OH2+:21].CCOC(=O)CC(O)(O)[O:10]CC.CCOC(=O)CC(O)(O)OCC.[OH3+]

OrbPairId : 2792, Prediction : 7.703145

Neg data
CCOC(=O)C[C:20]([OH:10])(O)[O:21]CC.CCOC(=O)CC(O)(O)OCC.[OH3+].[OH3+]

OrbPairId : 996404, Prediction : 15.027835
CCOC(=O)[CH2:21][C:20]([OH:10])(O)OCC.CCOC(=O)CC(O)(O)OCC.[OH3+].[OH3+]

OrbPairId : 994931, Prediction : 8.599093
[H:20][OH2+:21].CCOC(=O)CC([OH:10])(O)OCC.CCOC(=O)CC(O)(O)OCC.[OH3+]

OrbPairId : 990478, Prediction : 15.408557

OPReactantPairId: 1966, ReactionConditionsId: 1

NumPos: 1, numNeg: 4

Pos data
[H:20][OH2+:21].C=CC(=[O:10])O.C=CC(=O)O.[OH3+]

OrbPairId : 1139, Prediction : 3.238958

Neg data
C=CC(=O)[OH:10].[CH2:20]=[CH:21][C:22](=[O:23])O.[OH3+].[OH3+]

OrbPairId : 1229971, Prediction : 5.388444
[CH2:20]=[CH:21][C:22](=[O:23])[OH:10].C=CC(=O)O.[OH3+].[OH3+]

OrbPairId : 1229899, Prediction : 3.379430
[H:20][OH2+:21].C=CC(=O)[OH:10].C=CC(=O)O.[OH3+]

OrbPairId : 1228598, Prediction : 14.711031
[H:20][OH2+:21].[CH2:10]=[CH:11]C(=O)O.C=CC(=O)O.[OH3+]

OrbPairId : 1189910, Prediction : 5.731554

OPReactantPairId: 2313, ReactionConditionsId: 3

NumPos: 2, numNeg: 28

Pos data
[Li:11][c:10]1ccccc1.[Li]c1ccccc1.C[C:20](=[O:21])CCC(=O)c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 1524, Prediction : 3.563898
[Li:11][c:10]1ccccc1.[Li]c1ccccc1.CC(=O)CC[C:20](=[O:21])c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 1527, Prediction : 3.678895

Neg data
[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.CC(=O)CC[C:20](=[O:21])c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 4229962, Prediction : 8.150909
[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.C[C:20](=[O:21])CCC(=O)c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 4227214, Prediction : 7.959319
[H:20][CH:21](CC(=O)C)[C:22](=[O:23])c1ccccc1.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 4057022, Prediction : 4.429476
[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CC(=O)CC[C:20](=[O:21])c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 4056865, Prediction : 10.027126
[H:20][CH2:21][C:22](=[O:23])CCC(=O)c1ccccc1.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 4053912, Prediction : 5.799559
[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.C[C:20](=[O:21])CCC(=O)c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 4053747, Prediction : 9.847195
[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CC(=O)CC[C:20](=[O:21])c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 4128534, Prediction : 8.410882
[H:20][CH2:21]C(=O)CCC(=O)c1ccccc1.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 4063900, Prediction : 3.891111
[H:20][CH2:21][C:22](=[O:23])CCC(=O)c1ccccc1.[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 4125664, Prediction : 3.839232
[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.C[C:20](=[O:21])CCC(=O)c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 4125502, Prediction : 8.263461
[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.CC(=O)CC[C:20](=[O:21])c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 3946129, Prediction : 8.477687
[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.C[C:20](=[O:21])CCC(=O)c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 3943016, Prediction : 8.285227
[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.CC(=O)CC[C:20](=[O:21])c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 3927369, Prediction : 5.117978
[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.C[C:20](=[O:21])CCC(=O)c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 3924612, Prediction : 4.932386
[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.CC(=O)CC[C:20](=[O:21])c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 3908828, Prediction : 7.505561
[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.C[C:20](=[O:21])CCC(=O)c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 3905711, Prediction : 7.333862
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li:20][c:21]1ccccc1.CC(=O)CCC(=O)c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 3863382, Prediction : 4.479735
[H:20][CH:21](CC(=O)C)C(=O)c1ccccc1.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 3862616, Prediction : 6.284581
[H:20][CH:21](CC(=O)c1ccccc1)C(=O)C.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 3862473, Prediction : 4.432059
[H:20][CH2:21]C(=O)CCC(=O)c1ccccc1.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 3862324, Prediction : 7.980250
[H:20][CH:21](CC(=O)C)[C:22](=[O:23])c1ccccc1.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 3855736, Prediction : 8.642025
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CC(=O)CC[C:20](=[O:21])c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 3855580, Prediction : 12.843323
[H:20][CH:21](CC(=O)c1ccccc1)[C:22](=[O:23])C.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 3852916, Prediction : 6.888184
[H:20][CH2:21][C:22](=[O:23])CCC(=O)c1ccccc1.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 3852782, Prediction : 10.321937
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.C[C:20](=[O:21])CCC(=O)c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 3852606, Prediction : 12.623403
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.[CH3:20][C:21](=O)CCC(=O)c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 3851974, Prediction : 6.043253
[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.CC(=O)CC[C:20](=[O:21])c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 3890818, Prediction : 5.078424
[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.C[C:20](=[O:21])CCC(=O)c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 3888368, Prediction : 4.914499

OPReactantPairId: 2591, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data
[H:20][C:21](C)(c1ccccc1)[CH:22](C)[Br:23].CC(c1ccccc1)C(C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1837, Prediction : 13.225346

Neg data
[H:20][CH2:21][CH:22](C(C)c1ccccc1)[Br:23].CC(c1ccccc1)C(C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 3249582, Prediction : 13.920479
CC(c1ccccc1)[CH:20](C)[Br:21].CC(c1ccccc1)C(C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 3249454, Prediction : 15.805807

OPReactantPairId: 3302, ReactionConditionsId: 2

NumPos: 1, numNeg: 7

Pos data
[H:20][OH2+:21].CC[O:10]C(C(Cc1ccccc1)NC(=O)C)(O)O.CCOC(C(Cc1ccccc1)NC(=O)C)(O)O.[OH3+]

OrbPairId : 3041, Prediction : 7.935491

Neg data
CCO[C:20](C(Cc1ccccc1)NC(=O)C)([OH:10])[OH:21].CCOC(C(Cc1ccccc1)NC(=O)C)(O)O.[OH3+].[OH3+]

OrbPairId : 7082718, Prediction : 18.277874
CCO[C:20]([CH:21](Cc1ccccc1)NC(=O)C)([OH:10])O.CCOC(C(Cc1ccccc1)NC(=O)C)(O)O.[OH3+].[OH3+]

OrbPairId : 7081838, Prediction : 14.594432
CC[O:21][C:20](C(Cc1ccccc1)NC(=O)C)([OH:10])O.CCOC(C(Cc1ccccc1)NC(=O)C)(O)O.[OH3+].[OH3+]

OrbPairId : 7081116, Prediction : 18.390374
[H:20][OH2+:21].CCOC(C(Cc1ccccc1)NC(=O)C)([OH:10])O.CCOC(C(Cc1ccccc1)NC(=O)C)(O)O.[OH3+]

OrbPairId : 7078909, Prediction : 15.618022
[H:20][OH2+:21].CCOC(C(C[c:13]1[cH:12][cH:11][cH:10]cc1)NC(=O)C)(O)O.CCOC(C(Cc1ccccc1)NC(=O)C)(O)O.[OH3+]

OrbPairId : 6166608, Prediction : 9.466741
[H:20][OH2+:21].CCOC(C(C[c:11]1[cH:10]cccc1)NC(=O)C)(O)O.CCOC(C(Cc1ccccc1)NC(=O)C)(O)O.[OH3+]

OrbPairId : 6146237, Prediction : 8.161726
CC[O:10][C:20](C(Cc1ccccc1)NC(=O)C)([OH:21])O.CCOC(C(Cc1ccccc1)NC(=O)C)(O)O.[OH3+].[OH3+]

OrbPairId : 5791645, Prediction : 8.573243

OPReactantPairId: 3688, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data
CC([CH2:20][Br:21])O.CC(CBr)O.[OH-:10].[OH-]

OrbPairId : 3477, Prediction : 19.945849
[H:20][C:21](C)([CH2:22][Br:23])O.CC(CBr)O.[OH-:10].[OH-]

OrbPairId : 3478, Prediction : 18.223000

Neg data
[H:20][O:21]C(C)CBr.CC(CBr)O.[OH-:10].[OH-]

OrbPairId : 7304856, Prediction : 21.279864

OPReactantPairId: 2662, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data
[H:20][OH2+:21].[Li:11][O:10]C(CCC(=O)c1ccccc1)c2ccccc2.[Li]OC(CCC(=O)c1ccccc1)c2ccccc2.[OH3+]

OrbPairId : 1913, Prediction : 24.581439

Neg data
[H:20][OH2+:21].[Li]OC(CCC(=O)c1ccccc1)[c:13]2[cH:12][cH:11][cH:10]cc2.[Li]OC(CCC(=O)c1ccccc1)c2ccccc2.[OH3+]

OrbPairId : 5374101, Prediction : 27.430858
[H:20][OH2+:21].[Li][O:10]C(CCC(=O)c1ccccc1)c2ccccc2.[Li]OC(CCC(=O)c1ccccc1)c2ccccc2.[OH3+]

OrbPairId : 3508716, Prediction : 28.119122

OPReactantPairId: 1855, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].CC[C:1](=[NH:10])[OH:2].CCC(=N)O.[OH3+]

OrbPairId : 1021, Prediction : 12.059738

Neg data
[H:20][OH2+:21].CCC(=N)[OH:10].CCC(=N)O.[OH3+]

OrbPairId : 934388, Prediction : 16.134702

OPReactantPairId: 2120, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
[H:21][C:20]1(C(=CC=C[N-:10]1)C)N.CC1=CC=C[N-]C1N

OrbPairId : 1310, Prediction : 10.534532

Neg data
CC1=CC=C[N-:10][CH:20]1[NH2:21].CC1=CC=C[N-]C1N

OrbPairId : 1721010, Prediction : 10.710435

OPReactantPairId: 1715, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
[H:20][OH2+:21].C[C:10](=[CH:11][O:12]C)C.CC(=COC)C.[OH3+]

OrbPairId : 871, Prediction : 12.352677

Neg data
[H:20][OH2+:21].C[C:11](=[CH:10]OC)C.CC(=COC)C.[OH3+]

OrbPairId : 595212, Prediction : 12.385060
[H:20][OH2+:21].C[C:10](=[CH:11]OC)C.CC(=COC)C.[OH3+]

OrbPairId : 590583, Prediction : 12.713556

OPReactantPairId: 2009, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].CCC([N:10](C)C)O.CCC(N(C)C)O.[OH3+]

OrbPairId : 1184, Prediction : 13.078914

Neg data
[H:20][OH2+:21].CCC(N(C)C)[OH:10].CCC(N(C)C)O.[OH3+]

OrbPairId : 1409736, Prediction : 16.150539

OPReactantPairId: 2232, ReactionConditionsId: 2

NumPos: 1, numNeg: 4

Pos data
[H:20][OH2+:21].CC(C)(O)[O:10]CCO.CC(C)(O)OCCO.[OH3+]

OrbPairId : 2835, Prediction : 9.378330

Neg data
[H:20][OH2+:21].CC(C)(O)OCC[OH:10].CC(C)(O)OCCO.[OH3+]

OrbPairId : 1878145, Prediction : 14.721812
C[C:20](C)([OH:10])[O:21]CCO.CC(C)(O)OCCO.[OH3+].[OH3+]

OrbPairId : 1843014, Prediction : 15.303751
[CH3:21][C:20](C)([OH:10])OCCO.CC(C)(O)OCCO.[OH3+].[OH3+]

OrbPairId : 1842540, Prediction : 9.869355
[H:20][OH2+:21].CC(C)([OH:10])OCCO.CC(C)(O)OCCO.[OH3+]

OrbPairId : 1845640, Prediction : 17.470099

OPReactantPairId: 2326, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].C=C[CH:11]=[CH2:10].C=CC=C.[OH3+]

OrbPairId : 1538, Prediction : 8.218216

Neg data
[H:20][OH2+:21].[CH2:11]=[CH:10]C=C.C=CC=C.[OH3+]

OrbPairId : 2074289, Prediction : 11.264529

OPReactantPairId: 2528, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
C(C[CH2:20][Br:21])C[O-:10].C(CCBr)C[O-]

OrbPairId : 2580, Prediction : 13.495004

Neg data
C(CCBr)C[O-:10].C(C[CH2:20][Br:21])C[O-]

OrbPairId : 2927251, Prediction : 14.593606

OPReactantPairId: 3207, ReactionConditionsId: 2

NumPos: 1, numNeg: 3

Pos data
[H:20][OH2+:21].CCOC(=O)C(C)C(O)(O)[O:10]CC.CCOC(=O)C(C)C(O)(O)OCC.[OH3+]

OrbPairId : 2920, Prediction : 7.799284

Neg data
[H:20][OH2+:21].CCOC(=O)C(C)C([OH:10])(O)OCC.CCOC(=O)C(C)C(O)(O)OCC.[OH3+]

OrbPairId : 5468521, Prediction : 15.494563
CCOC(=O)C(C)[C:20]([OH:10])(O)[O:21]CC.CCOC(=O)C(C)C(O)(O)OCC.[OH3+].[OH3+]

OrbPairId : 5465737, Prediction : 15.707123
CCOC(=O)[CH:21](C)[C:20]([OH:10])(O)OCC.CCOC(=O)C(C)C(O)(O)OCC.[OH3+].[OH3+]

OrbPairId : 5464951, Prediction : 9.076878

OPReactantPairId: 3113, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
CC(=O)O[C:20](=[O:21])C.CC(=O)OC(=O)C.[C-:10]#CCO.[C-]#CCO

OrbPairId : 2641, Prediction : 12.672095

Neg data
C[C:20](=[O:21])OC(=O)C.CC(=O)OC(=O)C.[C-:11]#[C:10]CO.[C-]#CCO

OrbPairId : 4820219, Prediction : 13.747388

OPReactantPairId: 3270, ReactionConditionsId: 2

NumPos: 1, numNeg: 3

Pos data
[H:20][OH2+:21].CCOC(=O)C(C(O)(O)[O:10]CC)NC(=O)C.CCOC(=O)C(C(O)(O)OCC)NC(=O)C.[OH3+]

OrbPairId : 3006, Prediction : 7.198362

Neg data
[H:20][OH2+:21].CCOC(=O)C(C(O)(O)OCC)[NH:10]C(=O)C.CCOC(=O)C(C(O)(O)OCC)NC(=O)C.[OH3+]

OrbPairId : 5952025, Prediction : 9.142042
[H:20][OH2+:21].CCOC(=O)C(C([OH:10])(O)OCC)NC(=O)C.CCOC(=O)C(C(O)(O)OCC)NC(=O)C.[OH3+]

OrbPairId : 5769947, Prediction : 14.944067
CCOC(=O)C([C:20]([OH:10])(O)[O:21]CC)NC(=O)C.CCOC(=O)C(C(O)(O)OCC)NC(=O)C.[OH3+].[OH3+]

OrbPairId : 5763541, Prediction : 13.786123

OPReactantPairId: 1711, ReactionConditionsId: 1

NumPos: 2, numNeg: 6

Pos data
[H:20][CH:21]([C+:22](C)C)O.CC(=C)C[OH:10].CC(=C)CO.C[C+](C)CO

OrbPairId : 865, Prediction : 11.471835
CC(=C)C[OH:10].CC(=C)CO.C[C+:20](C)CO.C[C+](C)CO

OrbPairId : 868, Prediction : 23.094842

Neg data
[H:10][CH:11]([C+:20](C)C)O.CC(=C)CO.CC(=C)CO.C[C+](C)CO

OrbPairId : 730716, Prediction : 13.248659
CC(=C)CO.CC(=C)CO.C[C+](C)C[OH:10].C[C+:20](C)CO

OrbPairId : 714454, Prediction : 11.844340
CC(=C)CO.CC(=C)CO.C[C+:20](C)C[OH:10].C[C+](C)CO

OrbPairId : 714377, Prediction : 15.435632
C[C:11](=[CH2:10])CO.CC(=C)CO.C[C+:20](C)CO.C[C+](C)CO

OrbPairId : 599761, Prediction : 18.944513
C[C:10](=[CH2:11])CO.CC(=C)CO.C[C+:20](C)CO.C[C+](C)CO

OrbPairId : 590404, Prediction : 15.138985
CC(=C)[CH2:11][OH:10].CC(=C)CO.C[C+:20](C)CO.C[C+](C)CO

OrbPairId : 631257, Prediction : 13.629846

OPReactantPairId: 2732, ReactionConditionsId: 8

NumPos: 1, numNeg: 1

Pos data
[CH2:10]=[C:11](O)[OH:12].C=C(O)O.[Br:20][Br:21].BrBr

OrbPairId : 1988, Prediction : 15.389994

Neg data
[CH2:10]=[C:11](O)O.C=C(O)O.[Br:20][Br:21].BrBr

OrbPairId : 3621990, Prediction : 16.565290

OPReactantPairId: 2444, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].CC(=O)CC[CH:10]=[CH:11][N-:12]C.CC(=O)CCC=C[N-]C.[OH3+]

OrbPairId : 1673, Prediction : 14.773229

Neg data
[H:20][OH2+:21].CC(=O)CCC=C[N-:10]C.CC(=O)CCC=C[N-]C.[OH3+]

OrbPairId : 2827727, Prediction : 17.767842

OPReactantPairId: 2072, ReactionConditionsId: 2

NumPos: 1, numNeg: 9

Pos data
[H:20][OH2+:21].CC([NH:10]C)(O)O.CC(NC)(O)O.[OH3+]

OrbPairId : 2830, Prediction : -3.234557

Neg data
[H:20][OH2+:21].[H:10][O:11]C(C)(NC)O.CC(NC)(O)O.[OH3+]

OrbPairId : 1567893, Prediction : -2.526370
[H:20][OH2+:21].CC(NC)([OH:10])O.CC(NC)(O)O.[OH3+]

OrbPairId : 1537773, Prediction : 17.726243
C[C:20](NC)([OH:10])[OH:21].CC(NC)(O)O.[OH3+].[OH3+]

OrbPairId : 1534812, Prediction : 12.821718
CC(NC)([OH:10])O.C[C:20](NC)([OH:21])O.[OH3+].[OH3+]

OrbPairId : 1534351, Prediction : 2.117901
CC(NC)([OH:10])O.C[C:20]([NH:21]C)(O)O.[OH3+].[OH3+]

OrbPairId : 1533820, Prediction : 2.162233
C[C:20]([NH:21]C)([OH:10])O.CC(NC)(O)O.[OH3+].[OH3+]

OrbPairId : 1533743, Prediction : 11.329454
CC(NC)([OH:10])O.[CH3:21][C:20](NC)(O)O.[OH3+].[OH3+]

OrbPairId : 1533248, Prediction : -2.719695
[CH3:21][C:20](NC)([OH:10])O.CC(NC)(O)O.[OH3+].[OH3+]

OrbPairId : 1533165, Prediction : 7.040239
[H:20][OH2+:21].C[C:11](NC)([OH:10])O.CC(NC)(O)O.[OH3+]

OrbPairId : 1528273, Prediction : 2.948451

OPReactantPairId: 3134, ReactionConditionsId: 3

NumPos: 1, numNeg: 79

Pos data
[H:20][C:21](=[N:22][O:23]C(=O)C)C(CO)O.CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 2663, Prediction : -6.581745

Neg data
[H:20][O:21]C(CO)C=NOC(=O)C.CC(=O)[O-].CC(=O)[O-].CC(=O)ON=CC(CO)[OH:10]

OrbPairId : 5114617, Prediction : -0.596816
[H:20][O:21]CC(C=NOC(=O)C)O.CC(=O)[O-].CC(=O)[O-].CC(=O)ON=CC(CO)[OH:10]

OrbPairId : 5114561, Prediction : 0.656769
[H:20][O:21]CC(C=NOC(=O)C)[OH:10].CC(=O)[O-].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 5114498, Prediction : -2.515626
[H:20][CH:21](C(C=NOC(=O)C)O)O.CC(=O)[O-].CC(=O)[O-].CC(=O)ON=CC(CO)[OH:10]

OrbPairId : 5114443, Prediction : -6.301872
CC(=O)[O-].CC(=O)[O-].CC(=O)ON=CC(CO)[OH:10].CC(=O)ON=C[CH:21]([CH2:20]O)O

OrbPairId : 5112798, Prediction : -6.041146
[H:21][C:20](CO)(C=NOC(=O)C)[OH:10].CC(=O)[O-].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 5112191, Prediction : -6.431791
CC(=O)[O-].CC(=O)[O-].CC(=O)ON=CC(CO)[OH:10].CC(=O)ON=C[CH:20](CO)[OH:21]

OrbPairId : 5111885, Prediction : -2.478305
CC(=O)[O-].CC(=O)[O-].CC(=O)ON=C[CH:20]([CH2:21]O)[OH:10].CC(=O)ON=CC(CO)O

OrbPairId : 5111436, Prediction : -0.154259
CC(=O)[O-].CC(=O)[O-].CC(=O)ON=[CH:21][CH:20](CO)[OH:10].CC(=O)ON=CC(CO)O

OrbPairId : 5111132, Prediction : 1.350053
[H:20][C:21](CO)([CH:22]=[N:23]OC(=O)C)O.CC(=O)[O-].CC(=O)[O-].CC(=O)ON=CC(CO)[OH:10]

OrbPairId : 5110919, Prediction : -3.635729
CC(=O)[O-].CC(=O)[O-].CC(=O)ON=CC(CO)[OH:10].CC(=O)O[N:21]=[CH:20]C(CO)O

OrbPairId : 5110790, Prediction : 0.176988
CC(=O)[O-].CC(=O)[O-].CC(=O)O[N:21]=[CH:20]C(CO)[OH:10].CC(=O)ON=CC(CO)O

OrbPairId : 5110737, Prediction : -1.895477
[H:20][CH2:21][C:22](=[O:23])ON=CC(CO)O.CC(=O)[O-].CC(=O)[O-].CC(=O)ON=CC(CO)[OH:10]

OrbPairId : 5109704, Prediction : -4.040064
[H:20][CH2:21][C:22](=[O:23])ON=CC(CO)[OH:10].CC(=O)[O-].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 5109626, Prediction : -6.411772
CC(=O)[O-].CC(=O)[O-].CC(=O)ON=CC(CO)[OH:10].C[C:20](=[O:21])ON=CC(CO)O

OrbPairId : 5109557, Prediction : 3.107390
CC(=O)[O-].CC(=O)[O-].C[C:20](=[O:21])ON=CC(CO)[OH:10].CC(=O)ON=CC(CO)O

OrbPairId : 5109497, Prediction : 1.875158
CC(=O)[O-].CC(=O)[O-].CC(=O)O[N:10]=CC(CO)O.CC(=O)O[N:21]=[CH:20]C(CO)O

OrbPairId : 5000407, Prediction : -5.354135
CC(=O)[O-].CC(=O)[O-].CC(=O)O[N:10]=CC(CO)O.C[C:20](=[O:21])ON=CC(CO)O

OrbPairId : 4999393, Prediction : -2.724562
CC(=O)[O-].CC(=O)[O-].C[C:20](=[O:21])O[N:10]=CC(CO)O.CC(=O)ON=CC(CO)O

OrbPairId : 4999310, Prediction : -4.114051
[H:20][O:21]C(CO)C=NOC(=O)C.CC(=O)[O-].CC(=O)[O-].CC(=O)ON=CC(C[OH:10])O

OrbPairId : 5097338, Prediction : -2.832975
[H:20][O:21]C(C[OH:10])C=NOC(=O)C.CC(=O)[O-].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 5097281, Prediction : -5.835898
[H:20][O:21]CC(C=NOC(=O)C)O.CC(=O)[O-].CC(=O)[O-].CC(=O)ON=CC(C[OH:10])O

OrbPairId : 5097233, Prediction : -1.570924
CC(=O)[O-].CC(=O)[O-].CC(=O)ON=CC(C[OH:10])O.CC(=O)ON=CC([CH2:20][OH:21])O

OrbPairId : 5095783, Prediction : -2.711921
CC(=O)[O-].CC(=O)[O-].CC(=O)ON=C[CH:21]([CH2:20][OH:10])O.CC(=O)ON=CC(CO)O

OrbPairId : 5095520, Prediction : -3.058414
CC(=O)[O-].CC(=O)[O-].CC(=O)ON=CC(C[OH:10])O.CC(=O)ON=C[CH:20](CO)[OH:21]

OrbPairId : 5094346, Prediction : -4.580222
[H:20][C:21](CO)([CH:22]=[N:23]OC(=O)C)O.CC(=O)[O-].CC(=O)[O-].CC(=O)ON=CC(C[OH:10])O

OrbPairId : 5093166, Prediction : -5.976019
CC(=O)[O-].CC(=O)[O-].CC(=O)ON=CC(C[OH:10])O.CC(=O)O[N:21]=[CH:20]C(CO)O

OrbPairId : 5093034, Prediction : -2.074055
CC(=O)[O-].CC(=O)[O-].CC(=O)O[N:21]=[CH:20]C(C[OH:10])O.CC(=O)ON=CC(CO)O

OrbPairId : 5092987, Prediction : -2.726056
[H:20][CH2:21][C:22](=[O:23])ON=CC(CO)O.CC(=O)[O-].CC(=O)[O-].CC(=O)ON=CC(C[OH:10])O

OrbPairId : 5091943, Prediction : -6.375939
CC(=O)[O-].CC(=O)[O-].CC(=O)ON=CC(C[OH:10])O.C[C:20](=[O:21])ON=CC(CO)O

OrbPairId : 5091805, Prediction : 1.053054
CC(=O)[O-].CC(=O)[O-].C[C:20](=[O:21])ON=CC(C[OH:10])O.CC(=O)ON=CC(CO)O

OrbPairId : 5091744, Prediction : 0.220266
[H:20][O:21]CC(C=NOC(=O)C)O.CC(=O)[O-].CC(=O)[O-].CC(=O)O[N:10]=CC(CO)O

OrbPairId : 5004995, Prediction : -5.549467
[H:20][O:21]C(CO)C=NOC(=O)C.CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4871731, Prediction : 14.667326
[H:20][O:21]CC(C=NOC(=O)C)O.CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4871676, Prediction : 15.303506
[H:20][CH:21](C(C=NOC(=O)C)O)O.CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4871621, Prediction : 7.234144
[H:20][C:21](CO)(C=NOC(=O)C)O.CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4871577, Prediction : 5.805653
[H:20][C:21](=NOC(=O)C)C(CO)O.CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4871522, Prediction : 6.392863
[H:20][CH2:21]C(=O)ON=CC(CO)O.CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4871471, Prediction : 4.080767
[H:21][O:20]C(CO)C=NOC(=O)C.CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4871366, Prediction : -3.070685
CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=C[CH:21](CO)[OH:20].CC(=O)ON=CC(CO)O

OrbPairId : 4871309, Prediction : -0.976661
[H:21][O:20]CC(C=NOC(=O)C)O.CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4871211, Prediction : -1.106016
CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC([CH2:21][OH:20])O.CC(=O)ON=CC(CO)O

OrbPairId : 4871139, Prediction : -0.108505
[H:23][CH:22](C(C=NOC(=O)C)O)[O:21][H:20].CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4871085, Prediction : 4.836775
[H:21][CH:20](C(C=NOC(=O)C)O)O.CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4870969, Prediction : 4.723560
[H:20][C:21]([CH2:22][OH:23])(C=NOC(=O)C)O.CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4870921, Prediction : -2.255943
CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC([CH2:20][OH:21])O.CC(=O)ON=CC(CO)O

OrbPairId : 4870864, Prediction : 7.998356
[H:20][O:21][CH2:22][CH:23](C=NOC(=O)C)O.CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4870811, Prediction : -1.083600
CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=C[CH:21]([CH2:20]O)O.CC(=O)ON=CC(CO)O

OrbPairId : 4870760, Prediction : 5.344525
[H:23][C:22](CO)(C=NOC(=O)C)[O:21][H:20].CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4870728, Prediction : 3.882646
[H:20][CH:21]([C:22]([H:23])(C=NOC(=O)C)O)O.CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4870666, Prediction : 3.565542
[H:21][C:20](CO)(C=NOC(=O)C)O.CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4870492, Prediction : 2.406291
[H:20][CH:21]([CH:22](C=NOC(=O)C)[OH:23])O.CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4870446, Prediction : -0.688886
[H:20][C:21](=NOC(=O)C)[CH:22](CO)[OH:23].CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4870382, Prediction : -4.965252
CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=C[CH:20](CO)[OH:21].CC(=O)ON=CC(CO)O

OrbPairId : 4870265, Prediction : 6.031239
[H:20][O:21][CH:22]([CH2:23]O)C=NOC(=O)C.CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4870211, Prediction : -2.106360
CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=C[CH:20]([CH2:21]O)O.CC(=O)ON=CC(CO)O

OrbPairId : 4870024, Prediction : 2.450354
[H:20][O:21][CH:22](CO)[CH:23]=NOC(=O)C.CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4869971, Prediction : -1.736462
[H:20][CH:21]([CH:22]([CH:23]=NOC(=O)C)O)O.CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4869912, Prediction : -1.956658
CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=[CH:21][CH:20](CO)O.CC(=O)ON=CC(CO)O

OrbPairId : 4869850, Prediction : 3.426019
[H:23][C:22](=NOC(=O)C)[C:21]([H:20])(CO)O.CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4869793, Prediction : -0.241998
[H:20][C:21](CO)([CH:22]=[N:23]OC(=O)C)O.CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4869724, Prediction : 9.608272
CC(=O)[O-:10].CC(=O)[O-].CC(=O)O[N:21]=[CH:20]C(CO)O.CC(=O)ON=CC(CO)O

OrbPairId : 4869654, Prediction : 9.736250
CC(=O)[O-:10].CC(=O)[O-].C[C:23](=O)[O:22][N:21]=[CH:20]C(CO)O.CC(=O)ON=CC(CO)O

OrbPairId : 4869406, Prediction : 0.175344
[H:20][CH2:21][C:22](=O)[O:23]N=CC(CO)O.CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4869239, Prediction : -6.055735
[H:20][CH2:21][C:22](=[O:23])ON=CC(CO)O.CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4869175, Prediction : 9.430949
CC(=O)[O-:10].CC(=O)[O-].C[C:20](=[O:21])ON=CC(CO)O.CC(=O)ON=CC(CO)O

OrbPairId : 4869112, Prediction : 12.045043
[H:21][CH2:20]C(=O)ON=CC(CO)O.CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4868989, Prediction : 3.882844
CC(=O)[O-:10].CC(=O)[O-].[CH3:20][C:21](=O)ON=CC(CO)O.CC(=O)ON=CC(CO)O

OrbPairId : 4868938, Prediction : 1.809824
[H:20][CH2:21]C(=O)[O-].CC(=O)[O-:10].CC(=O)ON=CC(CO)O.CC(=O)ON=CC(CO)O

OrbPairId : 4868887, Prediction : -3.967480
[H:20][CH2:21]C(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O.CC(=O)ON=CC(CO)O

OrbPairId : 4868842, Prediction : -0.186311
[H:20][CH2:21][C:22](=[O:23])[O-].CC(=O)[O-:10].CC(=O)ON=CC(CO)O.CC(=O)ON=CC(CO)O

OrbPairId : 4868632, Prediction : 2.148145
[H:20][CH2:21][C:22](=[O:23])[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O.CC(=O)ON=CC(CO)O

OrbPairId : 4868575, Prediction : 5.250021
CC(=O)[O-:10].C[C:20](=[O:21])[O-].CC(=O)ON=CC(CO)O.CC(=O)ON=CC(CO)O

OrbPairId : 4868524, Prediction : 3.973509
C[C:20](=[O:21])[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O.CC(=O)ON=CC(CO)O

OrbPairId : 4868470, Prediction : 16.096953
[CH3:21][C:20](=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O.CC(=O)ON=CC(CO)O

OrbPairId : 4868388, Prediction : 8.691797
[H:21][CH2:20]C(=O)[O-].CC(=O)[O-:10].CC(=O)ON=CC(CO)O.CC(=O)ON=CC(CO)O

OrbPairId : 4868237, Prediction : 3.604810
[H:21][CH2:20]C(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O.CC(=O)ON=CC(CO)O

OrbPairId : 4868192, Prediction : 0.370803
CC(=O)[O-:10].[CH3:20][C:21](=O)[O-].CC(=O)ON=CC(CO)O.CC(=O)ON=CC(CO)O

OrbPairId : 4868145, Prediction : -2.824510
[CH3:20][C:21](=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O.CC(=O)ON=CC(CO)O

OrbPairId : 4868088, Prediction : -0.636379

OPReactantPairId: 2433, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data
[H:20][OH2+:21].[Li:11][O:10]C(C)(CCC(=O)OCC)c1ccccc1.[Li]OC(C)(CCC(=O)OCC)c1ccccc1.[OH3+]

OrbPairId : 1660, Prediction : 25.029230

Neg data
[H:20][OH2+:21].[Li]OC(C)(CCC(=O)OCC)[c:13]1[cH:12][cH:11][cH:10]cc1.[Li]OC(C)(CCC(=O)OCC)c1ccccc1.[OH3+]

OrbPairId : 3573461, Prediction : 26.306909
[H:20][OH2+:21].[Li][O:10]C(C)(CCC(=O)OCC)c1ccccc1.[Li]OC(C)(CCC(=O)OCC)c1ccccc1.[OH3+]

OrbPairId : 2606377, Prediction : 28.117505

OPReactantPairId: 1394, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
C[CH+:20]C.C[CH+]C.CC(C)[c:13]1[cH:12][cH:11][cH:10]cc1.CC(C)c1ccccc1

OrbPairId : 523, Prediction : 17.991040

Neg data
C[CH+:20]C.C[CH+]C.CC(C)[c:11]1[cH:10]cccc1.CC(C)c1ccccc1

OrbPairId : 8901970, Prediction : 18.434854

OPReactantPairId: 1898, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].C[N:12](C)[CH:11]=[CH2:10].CN(C)C=C.[OH3+]

OrbPairId : 2855, Prediction : 11.105394

Neg data
[H:20][OH2+:21].C[N:10](C)C=C.CN(C)C=C.[OH3+]

OrbPairId : 1034932, Prediction : 13.800158

OPReactantPairId: 1838, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
CC[C+:20](C)C.CC[C+](C)C.[cH:11]1[cH:10]cccc1.c1ccccc1

OrbPairId : 2825, Prediction : 11.038249

Neg data
CC[C+:20](C)C.CC[C+](C)C.[cH:10]1[cH:11][cH:12][cH:13]cc1.c1ccccc1

OrbPairId : 951272, Prediction : 11.973632

OPReactantPairId: 2473, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].[Li:11][O:10]C(CC#N)(c1ccccc1)c2ccccc2.[Li]OC(CC#N)(c1ccccc1)c2ccccc2.[OH3+]

OrbPairId : 1705, Prediction : 28.290273

Neg data
[H:20][OH2+:21].[Li][O:10]C(CC#N)(c1ccccc1)c2ccccc2.[Li]OC(CC#N)(c1ccccc1)c2ccccc2.[OH3+]

OrbPairId : 2782341, Prediction : 31.453112

OPReactantPairId: 3193, ReactionConditionsId: 2

NumPos: 1, numNeg: 4

Pos data
[H:20][OH2+:21].CC[O:10]C(C(C)C(=O)C)(O)O.CCOC(C(C)C(=O)C)(O)O.[OH3+]

OrbPairId : 2869, Prediction : 8.057958

Neg data
[H:20][OH2+:21].CCOC(C(C)C(=O)C)([OH:10])O.CCOC(C(C)C(=O)C)(O)O.[OH3+]

OrbPairId : 5324660, Prediction : 15.730676
CCO[C:20](C(C)C(=O)C)([OH:10])[OH:21].CCOC(C(C)C(=O)C)(O)O.[OH3+].[OH3+]

OrbPairId : 5320292, Prediction : 16.045701
CCO[C:20]([CH:21](C)C(=O)C)([OH:10])O.CCOC(C(C)C(=O)C)(O)O.[OH3+].[OH3+]

OrbPairId : 5319703, Prediction : 9.908043
CC[O:21][C:20](C(C)C(=O)C)([OH:10])O.CCOC(C(C)C(=O)C)(O)O.[OH3+].[OH3+]

OrbPairId : 5319252, Prediction : 16.133673

OPReactantPairId: 3667, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][OH:21].CCOC(=O)C(C1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C.CCOC(=O)C(C1CCCC(=C1)[O-])C(=O)C.O

OrbPairId : 3454, Prediction : 7.646459

Neg data
[H:20][OH:21].CCOC(=O)C(C1CCCC(=C1)[O-])C(=O)C.CCOC(=O)C(C1CCCC(=C1)[O-])C(=O)C.[OH2:10]

OrbPairId : 7822834, Prediction : 10.041214

OPReactantPairId: 3604, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][CH:21](CO)[C:22](=[O:23])C.CC(=O)CCO.[OH-:10].[OH-]

OrbPairId : 3382, Prediction : 20.796325

Neg data
[H:20][O:21]CCC(=O)C.CC(=O)CCO.[OH-:10].[OH-]

OrbPairId : 7002813, Prediction : 21.534296

OPReactantPairId: 2232, ReactionConditionsId: 1

NumPos: 1, numNeg: 4

Pos data
[H:20][OH2+:21].CC(C)(O)[O:10]CCO.CC(C)(O)OCCO.[OH3+]

OrbPairId : 1439, Prediction : 9.078315

Neg data
[H:20][OH2+:21].CC(C)(O)OCC[OH:10].CC(C)(O)OCCO.[OH3+]

OrbPairId : 1876191, Prediction : 14.645760
[H:20][OH2+:21].CC(C)([OH:10])OCCO.CC(C)(O)OCCO.[OH3+]

OrbPairId : 1841445, Prediction : 17.263373
C[C:20](C)([OH:10])[O:21]CCO.CC(C)(O)OCCO.[OH3+].[OH3+]

OrbPairId : 1838800, Prediction : 14.937044
[CH3:21][C:20](C)([OH:10])OCCO.CC(C)(O)OCCO.[OH3+].[OH3+]

OrbPairId : 1838247, Prediction : 9.467232

OPReactantPairId: 2917, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
[H:20][NH+:21](C)C1C(CCCC1C=CC)C.CC=CC1CCCC(C1[NH2+]C)C.[I-:10].[I-]

OrbPairId : 2194, Prediction : 10.871547

Neg data
[H:20][C:21]1(C(CCCC1C=CC)C)[NH2+]C.CC=CC1CCCC(C1[NH2+]C)C.[I-:10].[I-]

OrbPairId : 4859654, Prediction : 11.835177

OPReactantPairId: 1918, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
C[C:20](O)([OH:10])[O:21]C=O.CC(O)(O)OC=O

OrbPairId : 2931, Prediction : 17.834819

Neg data
C[C:20]([OH:10])([OH:21])OC=O.CC(O)(O)OC=O

OrbPairId : 1113043, Prediction : 18.220596

OPReactantPairId: 2158, ReactionConditionsId: 3

NumPos: 1, numNeg: 24

Pos data
[Li:11][c:10]1ccccc1.[Li]c1ccccc1.CC(=O)CC[CH:20]=[O:21].CC(=O)CCC=O

OrbPairId : 1354, Prediction : 4.599668

Neg data
[Li]c1ccc[cH:11][cH:10]1.[Li]c1ccccc1.CC(=O)CC[CH:20]=[O:21].CC(=O)CCC=O

OrbPairId : 2245611, Prediction : 4.986583
[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.CC(=O)CC[CH:20]=[O:21].CC(=O)CCC=O

OrbPairId : 2213702, Prediction : 9.413461
[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.C[C:20](=[O:21])CCC=O.CC(=O)CCC=O

OrbPairId : 2210985, Prediction : 7.973716
[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CC(=O)CC[CH:20]=[O:21].CC(=O)CCC=O

OrbPairId : 2149201, Prediction : 9.827731
[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.C[C:20](=[O:21])CCC=O.CC(=O)CCC=O

OrbPairId : 2146530, Prediction : 8.277629
[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CC(=O)CC[CH:20]=[O:21].CC(=O)CCC=O

OrbPairId : 2104088, Prediction : 11.277336
[H:20][CH2:21][C:22](=[O:23])CCC=O.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CC(=O)CCC=O

OrbPairId : 2101321, Prediction : 5.816076
[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.C[C:20](=[O:21])CCC=O.CC(=O)CCC=O

OrbPairId : 2101170, Prediction : 9.860284
[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.CC(=O)CC[CH:20]=[O:21].CC(=O)CCC=O

OrbPairId : 2036384, Prediction : 9.739718
[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.C[C:20](=[O:21])CCC=O.CC(=O)CCC=O

OrbPairId : 2033402, Prediction : 8.299419
[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.CC(=O)CC[CH:20]=[O:21].CC(=O)CCC=O

OrbPairId : 2023662, Prediction : 6.351773
[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.C[C:20](=[O:21])CCC=O.CC(=O)CCC=O

OrbPairId : 2021091, Prediction : 4.948645
[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.CC(=O)CC[CH:20]=[O:21].CC(=O)CCC=O

OrbPairId : 2012639, Prediction : 8.767830
[H:20][C:21](=O)CCC(=O)C.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CC(=O)CCC=O

OrbPairId : 1978731, Prediction : 4.855567
[H:20][CH2:21]C(=O)CCC=O.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CC(=O)CCC=O

OrbPairId : 1978364, Prediction : 8.012219
[H:20][CH:21](CC(=O)C)[CH:22]=[O:23].[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CC(=O)CCC=O

OrbPairId : 1978010, Prediction : 5.582788
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CC(=O)CC[CH:20]=[O:21].CC(=O)CCC=O

OrbPairId : 1977874, Prediction : 13.814115
[H:20][CH:21](CC=O)[C:22](=[O:23])C.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CC(=O)CCC=O

OrbPairId : 1975320, Prediction : 6.960881
[H:20][CH2:21][C:22](=[O:23])CCC=O.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CC(=O)CCC=O

OrbPairId : 1975175, Prediction : 10.346104
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.C[C:20](=[O:21])CCC=O.CC(=O)CCC=O

OrbPairId : 1975028, Prediction : 12.674774
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.[CH3:20][C:21](=O)CCC=O.CC(=O)CCC=O

OrbPairId : 1974496, Prediction : 6.083535
[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.C[C:20](=[O:21])CCC=O.CC(=O)CCC=O

OrbPairId : 2009977, Prediction : 7.348735
[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.CC(=O)CC[CH:20]=[O:21].CC(=O)CCC=O

OrbPairId : 2001186, Prediction : 6.327673
[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.C[C:20](=[O:21])CCC=O.CC(=O)CCC=O

OrbPairId : 1998640, Prediction : 4.930994

OPReactantPairId: 1726, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
[H:20][OH2+:21].CC(C)C(O)[O:10]C.CC(C)C(O)OC.[OH3+]

OrbPairId : 882, Prediction : 12.958793

Neg data
[H:20][OH2+:21].CC(C)C([OH:10])OC.CC(C)C(O)OC.[OH3+]

OrbPairId : 662860, Prediction : 16.314456
CC(C)[CH:20]([OH:10])[O:21]C.CC(C)C(O)OC.[OH3+].[OH3+]

OrbPairId : 659993, Prediction : 13.478096

OPReactantPairId: 2372, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
C[C:20](=[O:21])c1cccc(c1)Br.CC(=O)c1cccc(c1)Br.[CH2:10]=[C:11](c1cccc(c1)Br)[O-:12].C=C(c1cccc(c1)Br)[O-]

OrbPairId : 1590, Prediction : 10.598436

Neg data
[H:20][CH2:21][C:22](=[O:23])c1cccc(c1)Br.CC(=O)c1cccc(c1)Br.[CH2:10]=[C:11](c1cccc(c1)Br)[O-:12].C=C(c1cccc(c1)Br)[O-]

OrbPairId : 3137507, Prediction : 11.764625

OPReactantPairId: 2223, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].[Li:11][O:10]C(c1ccccc1)(c2ccccc2)C3CCC4(CC3)OCCO4.[Li]OC(c1ccccc1)(c2ccccc2)C3CCC4(CC3)OCCO4.[OH3+]

OrbPairId : 1428, Prediction : 28.550972

Neg data
[H:20][OH2+:21].[Li][O:10]C(c1ccccc1)(c2ccccc2)C3CCC4(CC3)OCCO4.[Li]OC(c1ccccc1)(c2ccccc2)C3CCC4(CC3)OCCO4.[OH3+]

OrbPairId : 2102028, Prediction : 31.715908

OPReactantPairId: 1897, ReactionConditionsId: 2

NumPos: 1, numNeg: 8

Pos data
[H:20][OH2+:21].CC[NH:10]C(C)(O)O.CCNC(C)(O)O.[OH3+]

OrbPairId : 2809, Prediction : -2.622110

Neg data
[H:20][OH2+:21].[H:10][O:11]C(C)(NCC)O.CCNC(C)(O)O.[OH3+]

OrbPairId : 1155689, Prediction : -2.473636
[H:20][OH2+:21].CCNC(C)([OH:10])O.CCNC(C)(O)O.[OH3+]

OrbPairId : 1110715, Prediction : 17.769197
CCN[C:20](C)([OH:10])[OH:21].CCNC(C)(O)O.[OH3+].[OH3+]

OrbPairId : 1108446, Prediction : 12.705475
CCNC(C)([OH:10])O.CCN[C:20](C)([OH:21])O.[OH3+].[OH3+]

OrbPairId : 1107953, Prediction : 1.699921
CCN[C:20]([CH3:21])([OH:10])O.CCNC(C)(O)O.[OH3+].[OH3+]

OrbPairId : 1107338, Prediction : 6.919660
CCNC(C)([OH:10])O.CC[NH:21][C:20](C)(O)O.[OH3+].[OH3+]

OrbPairId : 1106766, Prediction : 1.276207
CC[NH:21][C:20](C)([OH:10])O.CCNC(C)(O)O.[OH3+].[OH3+]

OrbPairId : 1106680, Prediction : 11.368448
[H:20][OH2+:21].CCN[C:11](C)([OH:10])O.CCNC(C)(O)O.[OH3+]

OrbPairId : 1098137, Prediction : 3.001317

OPReactantPairId: 2528, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
C(C[CH2:20][Br:21])C[O-:10].C(CCBr)C[O-]

OrbPairId : 2299, Prediction : 14.296788

Neg data
C(CCBr)C[O-:10].C(C[CH2:20][Br:21])C[O-]

OrbPairId : 2887308, Prediction : 15.413174

OPReactantPairId: 2013, ReactionConditionsId: 1

NumPos: 1, numNeg: 7

Pos data
[H:20][OH2+:21].CC[O:10]C(CCC#N)(O)O.CCOC(CCC#N)(O)O.[OH3+]

OrbPairId : 1189, Prediction : 7.926529

Neg data
[H:20][OH2+:21].CCOC(CCC#N)([OH:10])O.CCOC(CCC#N)(O)O.[OH3+]

OrbPairId : 1550244, Prediction : 15.796274
CCO[C:20](CCC#N)([OH:10])[OH:21].CCOC(CCC#N)(O)O.[OH3+].[OH3+]

OrbPairId : 1545261, Prediction : 19.066799
CCOC(CCC#N)([OH:10])O.CCO[C:20](CCC#N)([OH:21])O.[OH3+].[OH3+]

OrbPairId : 1544848, Prediction : 8.923943
CCO[C:20]([CH2:21]CC#N)([OH:10])O.CCOC(CCC#N)(O)O.[OH3+].[OH3+]

OrbPairId : 1544351, Prediction : 14.071776
CCOC(CCC#N)([OH:10])O.CC[O:21][C:20](CCC#N)(O)O.[OH3+].[OH3+]

OrbPairId : 1543714, Prediction : 9.556636
CC[O:21][C:20](CCC#N)([OH:10])O.CCOC(CCC#N)(O)O.[OH3+].[OH3+]

OrbPairId : 1543613, Prediction : 19.184707
CC[O:10][C:20](CCC#N)([OH:21])O.CCOC(CCC#N)(O)O.[OH3+].[OH3+]

OrbPairId : 1371741, Prediction : 9.425785

OPReactantPairId: 2432, ReactionConditionsId: 3

NumPos: 1, numNeg: 28

Pos data
[Li:11][c:10]1ccccc1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])C.CCOC(=O)CCC(=O)C

OrbPairId : 1659, Prediction : 3.595228

Neg data
[Li]c1ccc[cH:11][cH:10]1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)C.CCOC(=O)CCC(=O)C

OrbPairId : 2873925, Prediction : 4.037687
[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])C.CCOC(=O)CCC(=O)C

OrbPairId : 2835844, Prediction : 7.970473
[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)C.CCOC(=O)CCC(=O)C

OrbPairId : 2833204, Prediction : 8.466117
[H:20][CH2:21][C:22](=[O:23])CCC(=O)OCC.[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CCOC(=O)CCC(=O)C

OrbPairId : 2753062, Prediction : 3.847834
[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])C.CCOC(=O)CCC(=O)C

OrbPairId : 2752750, Prediction : 8.274607
[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)C.CCOC(=O)CCC(=O)C

OrbPairId : 2750099, Prediction : 8.795096
[H:20][CH2:21]C(=O)CCC(=O)OCC.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CCOC(=O)CCC(=O)C

OrbPairId : 2698020, Prediction : 3.899775
[H:20][CH2:21][C:22](=[O:23])CCC(=O)OCC.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CCOC(=O)CCC(=O)C

OrbPairId : 2696394, Prediction : 5.806701
[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])C.CCOC(=O)CCC(=O)C

OrbPairId : 2696053, Prediction : 9.857598
[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)C.CCOC(=O)CCC(=O)C

OrbPairId : 2693204, Prediction : 10.316252
[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])C.CCOC(=O)CCC(=O)C

OrbPairId : 2611998, Prediction : 8.296172
[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)C.CCOC(=O)CCC(=O)C

OrbPairId : 2609707, Prediction : 8.785184
[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])C.CCOC(=O)CCC(=O)C

OrbPairId : 2600500, Prediction : 4.945611
[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)C.CCOC(=O)CCC(=O)C

OrbPairId : 2598498, Prediction : 5.509598
[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])C.CCOC(=O)CCC(=O)C

OrbPairId : 2588478, Prediction : 7.345850
[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)C.CCOC(=O)CCC(=O)C

OrbPairId : 2586192, Prediction : 7.798656
[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])C.CCOC(=O)CCC(=O)C

OrbPairId : 2577088, Prediction : 4.927618
[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)C.CCOC(=O)CCC(=O)C

OrbPairId : 2575095, Prediction : 5.464069
[H:20][CH2:21]C(=O)CCC(=O)OCC.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CCOC(=O)CCC(=O)C

OrbPairId : 2555896, Prediction : 7.994271
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CCOC(=O)CC[C:21](=O)[CH3:20].CCOC(=O)CCC(=O)C

OrbPairId : 2555003, Prediction : 6.059874
[H:20][CH2:21][C:22](=[O:23])CCC(=O)OCC.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CCOC(=O)CCC(=O)C

OrbPairId : 2554597, Prediction : 10.332586
[H:20][CH:21](CC(=O)OCC)[C:22](=[O:23])C.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CCOC(=O)CCC(=O)C

OrbPairId : 2554454, Prediction : 5.520845
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])C.CCOC(=O)CCC(=O)C

OrbPairId : 2554305, Prediction : 12.651507
[H:20][CH:21](CC(=O)C)[C:22](=[O:23])OCC.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CCOC(=O)CCC(=O)C

OrbPairId : 2551919, Prediction : 5.936750
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)C.CCOC(=O)CCC(=O)C

OrbPairId : 2551771, Prediction : 13.955047
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.C[CH2:20][O:21]C(=O)CCC(=O)C.CCOC(=O)CCC(=O)C

OrbPairId : 2550548, Prediction : 7.057902
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li:20][c:21]1ccccc1.CCOC(=O)CCC(=O)C.CCOC(=O)CCC(=O)C

OrbPairId : 2542311, Prediction : 4.479735
[Li:11][c:10]1ccccc1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)C.CCOC(=O)CCC(=O)C

OrbPairId : 2538232, Prediction : 4.635722

OPReactantPairId: 1972, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].CC[NH:10]C(C)(C)O.CCNC(C)(C)O.[OH3+]

OrbPairId : 1146, Prediction : 6.770728

Neg data
[H:20][OH2+:21].CCNC(C)(C)[OH:10].CCNC(C)(C)O.[OH3+]

OrbPairId : 1303802, Prediction : 18.768458

OPReactantPairId: 3407, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][CH:21](CO)[C:22](=[O:23])C.CC[O-:10].CC[O-].CC(=O)CCO

OrbPairId : 3167, Prediction : 15.201281

Neg data
[H:20][O:21]CCC(=O)C.CC[O-:10].CC[O-].CC(=O)CCO

OrbPairId : 6266710, Prediction : 15.939942

OPReactantPairId: 3322, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
[H:20][F:21].[CH2:10]=[CH:11]Oc1ccccc1.C=COc1ccccc1.F

OrbPairId : 3067, Prediction : 3.399196

Neg data
[H:20][F:21].[CH2:10]=[CH:11][O:12]c1ccccc1.C=COc1ccccc1.F

OrbPairId : 5817040, Prediction : 8.671430

OPReactantPairId: 3325, ReactionConditionsId: 2

NumPos: 2, numNeg: 2

Pos data
C[CH+:20]Oc1ccccc1.C[CH+]Oc1ccccc1.C=CO[c:13]1[cH:12][cH:11][cH:10]cc1.C=COc1ccccc1

OrbPairId : 3071, Prediction : 17.195498
C[CH+:20]Oc1ccccc1.C[CH+]Oc1ccccc1.C=CO[c:11]1[cH:10]cccc1.C=COc1ccccc1

OrbPairId : 3072, Prediction : 16.316451

Neg data
C[CH+:20]Oc1ccccc1.C[CH+]Oc1ccccc1.[CH2:11]=[CH:10]Oc1ccccc1.C=COc1ccccc1

OrbPairId : 5803954, Prediction : 16.551965
C[CH+:20]Oc1ccccc1.C[CH+]Oc1ccccc1.[CH2:10]=[CH:11]Oc1ccccc1.C=COc1ccccc1

OrbPairId : 5778479, Prediction : 18.142017

OPReactantPairId: 2605, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data
[CH3:20][Br:21].CBr.[CH2:10]=[CH:11][N:12]1CCCCC1.C=CN1CCCCC1

OrbPairId : 1851, Prediction : 11.043468

Neg data
[CH3:20][Br:21].CBr.C=C[N:10]1CCCCC1.C=CN1CCCCC1

OrbPairId : 3306150, Prediction : 13.303148
[CH3:20][Br:21].CBr.[CH2:10]=[CH:11]N1CCCCC1.C=CN1CCCCC1

OrbPairId : 3227585, Prediction : 12.487588

OPReactantPairId: 3025, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
[H-].[H-:10].[H:20][CH:21](c1ccccc1)[C:22](=[O:23])C(C)C.CC(C)C(=O)Cc1ccccc1

OrbPairId : 2525, Prediction : 20.983640

Neg data
[H-].[H-:10].[H:20][CH:21]([c:22]1[cH:23]cccc1)C(=O)C(C)C.CC(C)C(=O)Cc1ccccc1

OrbPairId : 4496416, Prediction : 20.993997

OPReactantPairId: 2323, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].[Li:11][O:10]C(CCC(=O)C)(c1ccccc1)c2ccccc2.[Li]OC(CCC(=O)C)(c1ccccc1)c2ccccc2.[OH3+]

OrbPairId : 1536, Prediction : 28.349848

Neg data
[H:20][OH2+:21].[Li][O:10]C(CCC(=O)C)(c1ccccc1)c2ccccc2.[Li]OC(CCC(=O)C)(c1ccccc1)c2ccccc2.[OH3+]

OrbPairId : 2239113, Prediction : 31.511254

OPReactantPairId: 2976, ReactionConditionsId: 1

NumPos: 2, numNeg: 2

Pos data
CC(C)[C+:20](C)Cc1ccccc1.CC(C)[C+](C)Cc1ccccc1.CC(C)(C)[OH:10].CC(C)(C)O

OrbPairId : 2318, Prediction : 22.505721
[H:20][CH:21](c1ccccc1)[C+:22](C)C(C)C.CC(C)[C+](C)Cc1ccccc1.CC(C)(C)[OH:10].CC(C)(C)O

OrbPairId : 2317, Prediction : 14.375769

Neg data
[H:20][C:21](C)(C)[C+:22](C)Cc1ccccc1.CC(C)[C+](C)Cc1ccccc1.CC(C)(C)[OH:10].CC(C)(C)O

OrbPairId : 4400612, Prediction : 20.396788
CC(C)[C+:20](C)Cc1ccccc1.CC(C)[C+](C)Cc1ccccc1.C[C:11](C)(C)[OH:10].CC(C)(C)O

OrbPairId : 4381033, Prediction : 18.385906

OPReactantPairId: 2425, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data
C[C:11](=[O:10])[O-:12].CC(=O)[O-].C[C:20](=[O:21])Cl.CC(=O)Cl

OrbPairId : 2253, Prediction : 10.159550

Neg data
[H:20][CH2:21][C:22](=O)[Cl:23].CC(=O)[O-:10].CC(=O)[O-].CC(=O)Cl

OrbPairId : 2475532, Prediction : 12.413531
[H:20][CH2:21][C:22](=[O:23])Cl.CC(=O)[O-:10].CC(=O)[O-].CC(=O)Cl

OrbPairId : 2475491, Prediction : 14.614072
C[C:20](=[O:21])[O-:10].CC(=O)[O-].CC(=O)Cl.CC(=O)Cl

OrbPairId : 2475044, Prediction : 16.672932

OPReactantPairId: 1681, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
C[C+:20](C)C1CCCCC1(C)C.C[C+](C)C1CCCCC1(C)C.[Br-:10].[Br-]

OrbPairId : 834, Prediction : 23.771480

Neg data
[H:20][C:21]1(CCCCC1(C)C)[C+:22](C)C.C[C+](C)C1CCCCC1(C)C.[Br-:10].[Br-]

OrbPairId : 474162, Prediction : 27.726714

OPReactantPairId: 1834, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].C[C:10](=[CH:11]c1ccccc1)C.CC(=Cc1ccccc1)C.[OH3+]

OrbPairId : 997, Prediction : 10.248443

Neg data
[H:20][OH2+:21].C[C:11](=[CH:10]c1ccccc1)C.CC(=Cc1ccccc1)C.[OH3+]

OrbPairId : 916522, Prediction : 11.622125

OPReactantPairId: 2393, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
CC#[C-:10].CC#[C-].CC#C[C:20](=[O:21])C.CC#CC(=O)C

OrbPairId : 1614, Prediction : 8.360558

Neg data
CC#[C-:10].CC#[C-].C[C:21]#[C:20]C(=O)C.CC#CC(=O)C

OrbPairId : 2382935, Prediction : 9.907998

OPReactantPairId: 2622, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
[H:20][CH:21](C)[CH2:22][Br:23].CCCBr.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1870, Prediction : 14.325867

Neg data
CC[CH2:20][Br:21].CCCBr.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 3316501, Prediction : 18.022654

OPReactantPairId: 2659, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].[Li:11][O:10]C(C)(c1ccccc1)c2ccccc2.[Li]OC(C)(c1ccccc1)c2ccccc2.[OH3+]

OrbPairId : 1910, Prediction : 28.148736

Neg data
[H:20][OH2+:21].[Li][O:10]C(C)(c1ccccc1)c2ccccc2.[Li]OC(C)(c1ccccc1)c2ccccc2.[OH3+]

OrbPairId : 3398148, Prediction : 31.306020

OPReactantPairId: 1902, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].CC([N:10](C)C)O.CC(N(C)C)O.[OH3+]

OrbPairId : 1069, Prediction : 12.928213

Neg data
[H:20][OH2+:21].CC(N(C)C)[OH:10].CC(N(C)C)O.[OH3+]

OrbPairId : 1089709, Prediction : 16.030484

OPReactantPairId: 1752, ReactionConditionsId: 1

NumPos: 1, numNeg: 6

Pos data
[H:20][OH2+:21].C1CC[O:10]C(C1)(O)O.C1CCOC(C1)(O)O.[OH3+]

OrbPairId : 909, Prediction : 6.770477

Neg data
[H:20][OH2+:21].C1CCOC(C1)([OH:10])O.C1CCOC(C1)(O)O.[OH3+]

OrbPairId : 801193, Prediction : 15.830824
C1CCO[C:20](C1)([OH:10])[OH:21].C1CCOC(C1)(O)O.[OH3+].[OH3+]

OrbPairId : 798508, Prediction : 18.159697
C1CCOC(C1)([OH:10])O.C1CCO[C:20](C1)([OH:21])O.[OH3+].[OH3+]

OrbPairId : 798145, Prediction : 8.345987
C1CCO[C:20]([CH2:21]1)([OH:10])O.C1CCOC(C1)(O)O.[OH3+].[OH3+]

OrbPairId : 797711, Prediction : 12.404839
C1CCOC(C1)([OH:10])O.C1CC[O:21][C:20](C1)(O)O.[OH3+].[OH3+]

OrbPairId : 797170, Prediction : 9.108998
C1CC[O:21][C:20](C1)([OH:10])O.C1CCOC(C1)(O)O.[OH3+].[OH3+]

OrbPairId : 797090, Prediction : 17.576390

OPReactantPairId: 1997, ReactionConditionsId: 2

NumPos: 1, numNeg: 7

Pos data
[H:20][OH2+:21].CC[O:10]C(C)(O)O.CCOC(C)(O)O.[OH3+]

OrbPairId : 2801, Prediction : 8.018200

Neg data
[H:20][OH2+:21].CCOC(C)([OH:10])O.CCOC(C)(O)O.[OH3+]

OrbPairId : 1342718, Prediction : 16.005066
CCO[C:20](C)([OH:10])[OH:21].CCOC(C)(O)O.[OH3+].[OH3+]

OrbPairId : 1340617, Prediction : 18.929482
CCOC(C)([OH:10])O.CCO[C:20](C)([OH:21])O.[OH3+].[OH3+]

OrbPairId : 1340252, Prediction : 10.032577
CCO[C:20]([CH3:21])([OH:10])O.CCOC(C)(O)O.[OH3+].[OH3+]

OrbPairId : 1339792, Prediction : 13.999069
CCOC(C)([OH:10])O.CC[O:21][C:20](C)(O)O.[OH3+].[OH3+]

OrbPairId : 1339221, Prediction : 10.725899
CC[O:21][C:20](C)([OH:10])O.CCOC(C)(O)O.[OH3+].[OH3+]

OrbPairId : 1339138, Prediction : 19.051643
CC[O:10][C:20](C)([OH:21])O.CCOC(C)(O)O.[OH3+].[OH3+]

OrbPairId : 1296565, Prediction : 9.091366

OPReactantPairId: 1593, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC[NH2:10].CCN.CN[C:20](=[OH+:21])CC#N.CNC(=[OH+])CC#N

OrbPairId : 741, Prediction : 11.781899

Neg data
[H:20][CH:21](C#N)[C:22](=[OH+:23])NC.CC[NH2:10].CCN.CNC(=[OH+])CC#N

OrbPairId : 291632, Prediction : 12.488718

OPReactantPairId: 2561, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
C[CH2:20][Br:21].CCBr.[CH2:10]=[CH:11][N:12]1CCCCC1.C=CN1CCCCC1

OrbPairId : 2320, Prediction : 11.179303

Neg data
C[CH2:20][Br:21].CCBr.C=C[N:10]1CCCCC1.C=CN1CCCCC1

OrbPairId : 3167688, Prediction : 13.036749
C[CH2:20][Br:21].CCBr.[CH2:10]=[CH:11]N1CCCCC1.C=CN1CCCCC1

OrbPairId : 3074397, Prediction : 12.205271

OPReactantPairId: 2210, ReactionConditionsId: 3

NumPos: 1, numNeg: 14

Pos data
[Li:11][c:10]1ccccc1.[Li]c1ccccc1.CO[C:20](=[O:21])C1CCC2(CC1)OCCO2.COC(=O)C1CCC2(CC1)OCCO2

OrbPairId : 1415, Prediction : 3.776606

Neg data
[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.CO[C:20](=[O:21])C1CCC2(CC1)OCCO2.COC(=O)C1CCC2(CC1)OCCO2

OrbPairId : 3775636, Prediction : 7.563085
[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CO[C:20](=[O:21])C1CCC2(CC1)OCCO2.COC(=O)C1CCC2(CC1)OCCO2

OrbPairId : 3657659, Prediction : 7.862364
[H:20][C:21]1(CCC2(CC1)OCCO2)[C:22](=[O:23])OC.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.COC(=O)C1CCC2(CC1)OCCO2

OrbPairId : 3573112, Prediction : 5.446206
[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CO[C:20](=[O:21])C1CCC2(CC1)OCCO2.COC(=O)C1CCC2(CC1)OCCO2

OrbPairId : 3572911, Prediction : 9.427165
[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.CO[C:20](=[O:21])C1CCC2(CC1)OCCO2.COC(=O)C1CCC2(CC1)OCCO2

OrbPairId : 3452400, Prediction : 7.883643
[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.CO[C:20](=[O:21])C1CCC2(CC1)OCCO2.COC(=O)C1CCC2(CC1)OCCO2

OrbPairId : 3432586, Prediction : 4.600206
[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.CO[C:20](=[O:21])C1CCC2(CC1)OCCO2.COC(=O)C1CCC2(CC1)OCCO2

OrbPairId : 3412481, Prediction : 6.895036
[H:20][C:21]1(CCC2(CC1)OCCO2)[C:22](=[O:23])OC.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.COC(=O)C1CCC2(CC1)OCCO2

OrbPairId : 3348733, Prediction : 9.731026
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CO[C:20](=[O:21])C1CCC2(CC1)OCCO2.COC(=O)C1CCC2(CC1)OCCO2

OrbPairId : 3348542, Prediction : 13.075918
[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.CO[C:20](=[O:21])C1CCC2(CC1)OCCO2.COC(=O)C1CCC2(CC1)OCCO2

OrbPairId : 3391785, Prediction : 4.557289
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li:20][c:21]1ccccc1.COC(=O)C1CCC2(CC1)OCCO2.COC(=O)C1CCC2(CC1)OCCO2

OrbPairId : 3361325, Prediction : 4.479735
[H:20][C:21]1(CCC2(CC1)OCCO2)C(=O)OC.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.COC(=O)C1CCC2(CC1)OCCO2

OrbPairId : 3360328, Prediction : 7.872297
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.COC(=O)C1CC[C:20]2(CC1)OCC[O:21]2.COC(=O)C1CCC2(CC1)OCCO2

OrbPairId : 3353903, Prediction : 11.558521
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.COC(=O)C1C[CH2:21][C:20]2(CC1)OCCO2.COC(=O)C1CCC2(CC1)OCCO2

OrbPairId : 3353534, Prediction : 7.698687

OPReactantPairId: 2066, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].CC([NH:10]C)O.CC(NC)O.[OH3+]

OrbPairId : 1251, Prediction : 6.113166

Neg data
[H:20][OH2+:21].CC(NC)[OH:10].CC(NC)O.[OH3+]

OrbPairId : 1518272, Prediction : 17.104821

OPReactantPairId: 2224, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
C[C:20]1(OCCC(=O)[O:21]1)[O-:10].CC1(OCCC(=O)O1)[O-]

OrbPairId : 1429, Prediction : 25.980472

Neg data
C[C:20]1([O:21]CCC(=O)O1)[O-:10].CC1(OCCC(=O)O1)[O-]

OrbPairId : 1952267, Prediction : 26.336942

OPReactantPairId: 3721, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
[cH:11]1[cH:10]cccc1.c1ccccc1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3524, Prediction : 11.735023

Neg data
[cH:10]1[cH:11][cH:12][cH:13]cc1.c1ccccc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7397816, Prediction : 13.514258

OPReactantPairId: 1897, ReactionConditionsId: 1

NumPos: 1, numNeg: 10

Pos data
[H:20][OH2+:21].CC[NH:10]C(C)(O)O.CCNC(C)(O)O.[OH3+]

OrbPairId : 1063, Prediction : -2.990511

Neg data
[H:20][OH2+:21].CCN[C:11](C)([OH:10])O.CCNC(C)(O)O.[OH3+]

OrbPairId : 8861817, Prediction : 2.605102
[H:20][OH2+:21].[H:10][O:11]C(C)(NCC)O.CCNC(C)(O)O.[OH3+]

OrbPairId : 8876682, Prediction : -2.854931
[H:20][OH2+:21].CCNC(C)([OH:10])O.CCNC(C)(O)O.[OH3+]

OrbPairId : 8865203, Prediction : 17.571075
[H:20][O:21]C(C)(NCC)[OH:10].CCNC(C)(O)O.[OH3+].[OH3+]

OrbPairId : 8865148, Prediction : -0.514246
[H:20][O:21]C(C)(NCC)O.CCNC(C)([OH:10])O.[OH3+].[OH3+]

OrbPairId : 8865120, Prediction : 5.044191
CCN[C:20](C)([OH:10])[OH:21].CCNC(C)(O)O.[OH3+].[OH3+]

OrbPairId : 8864600, Prediction : 12.334593
CCNC(C)([OH:10])O.CCN[C:20](C)([OH:21])O.[OH3+].[OH3+]

OrbPairId : 8864476, Prediction : 1.361003
CCN[C:20]([CH3:21])([OH:10])O.CCNC(C)(O)O.[OH3+].[OH3+]

OrbPairId : 8864299, Prediction : 6.505427
CCNC(C)([OH:10])O.CC[NH:21][C:20](C)(O)O.[OH3+].[OH3+]

OrbPairId : 8864138, Prediction : 0.908166
CC[NH:21][C:20](C)([OH:10])O.CCNC(C)(O)O.[OH3+].[OH3+]

OrbPairId : 8864118, Prediction : 10.981335

OPReactantPairId: 2502, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
Cc1c[cH:10][c:11](cc1)N.Cc1ccc(cc1)N.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 1739, Prediction : 3.366377

Neg data
Cc1ccc(cc1)[NH2:10].Cc1ccc(cc1)N.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 3303535, Prediction : 7.382044

OPReactantPairId: 2771, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data
[H:20][N+:21]1(CCCC1)C(=C)C.CC(=C)[NH+]1CCCC1.CC(=O)[O-:10].CC(=O)[O-]

OrbPairId : 2036, Prediction : 13.184954

Neg data
[H:20][CH2:21][C:22](=C)[NH+:23]1CCCC1.CC(=C)[NH+]1CCCC1.CC(=O)[O-:10].CC(=O)[O-]

OrbPairId : 3719323, Prediction : 13.318253
CC(=C)[NH+]1CCCC1.CC(=C)[NH+]1CCCC1.C[C:20](=[O:21])[O-:10].CC(=O)[O-]

OrbPairId : 3718641, Prediction : 16.096953

OPReactantPairId: 2685, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
C[C:20](=[O:21])c1ccccc1F.CC(=O)c1ccccc1F.[CH2:10]=[C:11](c1ccccc1F)[O-:12].C=C(c1ccccc1F)[O-]

OrbPairId : 1940, Prediction : 10.406586

Neg data
[H:20][CH2:21][C:22](=[O:23])c1ccccc1F.CC(=O)c1ccccc1F.[CH2:10]=[C:11](c1ccccc1F)[O-:12].C=C(c1ccccc1F)[O-]

OrbPairId : 5005874, Prediction : 11.610387

OPReactantPairId: 2409, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
CC[CH2:20][Br:21].CCCBr.c1ccc2c(c1)C(=O)[N-:10]C2=O.c1ccc2c(c1)C(=O)[N-]C2=O

OrbPairId : 1631, Prediction : 18.762402

Neg data
CCCBr.CCCBr.c1ccc2c(c1)C(=O)[N-:10][C:20]2=[O:21].c1ccc2c(c1)C(=O)[N-]C2=O

OrbPairId : 2646303, Prediction : 19.006821

OPReactantPairId: 2058, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].CC=[N:10]C.CC=NC.[OH3+]

OrbPairId : 2877, Prediction : 2.969357

Neg data
[H:20][OH2+:21].C[CH:10]=[N:11]C.CC=NC.[OH3+]

OrbPairId : 1450773, Prediction : 4.581115

OPReactantPairId: 2255, ReactionConditionsId: 3

NumPos: 1, numNeg: 17

Pos data
[Li:11][c:10]1ccccc1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)N(C)C.CCOC(=O)CCC(=O)N(C)C

OrbPairId : 1462, Prediction : 4.636743

Neg data
[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)N(C)C.CCOC(=O)CCC(=O)N(C)C

OrbPairId : 3085207, Prediction : 8.470593
[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])N(C)C.CCOC(=O)CCC(=O)N(C)C

OrbPairId : 3003384, Prediction : 4.719469
[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)N(C)C.CCOC(=O)CCC(=O)N(C)C

OrbPairId : 3000776, Prediction : 8.799791
[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])N(C)C.CCOC(=O)CCC(=O)N(C)C

OrbPairId : 2856631, Prediction : 4.780214
[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)N(C)C.CCOC(=O)CCC(=O)N(C)C

OrbPairId : 2854047, Prediction : 8.789679
[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)N(C)C.CCOC(=O)CCC(=O)N(C)C

OrbPairId : 2839262, Prediction : 5.514351
[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])N(C)C.CCOC(=O)CCC(=O)N(C)C

OrbPairId : 2946120, Prediction : 6.340388
[H:20][CH:21](CC(=O)N(C)C)[C:22](=[O:23])OCC.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CCOC(=O)CCC(=O)N(C)C

OrbPairId : 2943805, Prediction : 5.125798
[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)N(C)C.CCOC(=O)CCC(=O)N(C)C

OrbPairId : 2943684, Prediction : 10.321347
[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)N(C)C.CCOC(=O)CCC(=O)N(C)C

OrbPairId : 2810144, Prediction : 5.468335
[H:20][CH:21](CC(=O)N(C)C)C(=O)OCC.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CCOC(=O)CCC(=O)N(C)C

OrbPairId : 2785504, Prediction : 7.057395
[H:20][CH:21](CC(=O)OCC)[C:22](=[O:23])N(C)C.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CCOC(=O)CCC(=O)N(C)C

OrbPairId : 2782902, Prediction : 6.623093
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])N(C)C.CCOC(=O)CCC(=O)N(C)C

OrbPairId : 2782740, Prediction : 10.004615
[H:20][CH:21](CC(=O)N(C)C)[C:22](=[O:23])OCC.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CCOC(=O)CCC(=O)N(C)C

OrbPairId : 2780288, Prediction : 9.575304
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.C[CH2:20][O:21]C(=O)CCC(=O)N(C)C.CCOC(=O)CCC(=O)N(C)C

OrbPairId : 2778720, Prediction : 7.042446
[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)N(C)C.CCOC(=O)CCC(=O)N(C)C

OrbPairId : 2825158, Prediction : 7.803695
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)N(C)C.CCOC(=O)CCC(=O)N(C)C

OrbPairId : 2780113, Prediction : 13.944811

OPReactantPairId: 1902, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].CC([N:10](C)C)O.CC(N(C)C)O.[OH3+]

OrbPairId : 2858, Prediction : 13.146967

Neg data
[H:20][OH2+:21].CC(N(C)C)[OH:10].CC(N(C)C)O.[OH3+]

OrbPairId : 1092096, Prediction : 16.104971

OPReactantPairId: 3077, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

Pos data
CC(CCC(C)[O-:10])[CH:20](C)[Br:21].CC(CCC(C)[O-])C(C)Br

OrbPairId : 2597, Prediction : 11.990751

Neg data
[H:20][C:21](C)(CCC(C)[O-])[CH:22](C)[Br:23].CC(CCC(C)[O-:10])C(C)Br

OrbPairId : 4821529, Prediction : 13.503754
CC(CCC(C)[O-:10])C(C)Br.CC(CCC(C)[O-])[CH:20](C)[Br:21]

OrbPairId : 4821391, Prediction : 12.484078

OPReactantPairId: 1782, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data
[H:20][OH2+:21].CCOC(=O)CC(O)(O)[O:10]CC.CCOC(=O)CC(O)(O)OCC.[OH3+]

OrbPairId : 942, Prediction : 7.392879

Neg data
CCOC(=O)C[C:20]([OH:10])(O)[O:21]CC.CCOC(=O)CC(O)(O)OCC.[OH3+].[OH3+]

OrbPairId : 8903956, Prediction : 14.674606
CCOC(=O)[CH2:21][C:20]([OH:10])(O)OCC.CCOC(=O)CC(O)(O)OCC.[OH3+].[OH3+]

OrbPairId : 8903710, Prediction : 8.196951
[H:20][OH2+:21].CCOC(=O)CC([OH:10])(O)OCC.CCOC(=O)CC(O)(O)OCC.[OH3+]

OrbPairId : 8902986, Prediction : 15.196550

OPReactantPairId: 1852, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].CC[C:1]#[N:10].CCC#N.[OH3+]

OrbPairId : 2900, Prediction : -2.424572

Neg data
[H:20][OH2+:21].CC[C:11]#[N:10].CCC#N.[OH3+]

OrbPairId : 881918, Prediction : -2.040026

OPReactantPairId: 2459, ReactionConditionsId: 3

NumPos: 1, numNeg: 85

Pos data
[Li:11][c:10]1ccccc1.[Li]c1ccccc1.CN(C)[C:20](=[O:21])CC#N.CN(C)C(=O)CC#N

OrbPairId : 1689, Prediction : 0.633463

Neg data
[H:20][CH:21](C#N)C(=O)N(C)C.[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3195656, Prediction : 10.598228
[H:20][CH:21]([C:22]#[N:23])C(=O)N(C)C.[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3195139, Prediction : 11.937374
[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.CN(C)C(=O)C[C:20]#[N:21].CN(C)C(=O)CC#N

OrbPairId : 3194999, Prediction : 1.778348
[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.CN(C)C(=O)[CH2:20][C:21]#N.CN(C)C(=O)CC#N

OrbPairId : 3194262, Prediction : 9.589064
[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.CN(C)[C:21](=O)[CH2:20]C#N.CN(C)C(=O)CC#N

OrbPairId : 3193979, Prediction : 9.013652
[H:20][CH:21](C#N)[C:22](=[O:23])N(C)C.[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3193705, Prediction : 12.404303
[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.CN(C)[C:20](=[O:21])CC#N.CN(C)C(=O)CC#N

OrbPairId : 3193566, Prediction : 4.707953
[H:20][CH:21](C#N)C(=O)N(C)C.[Li]c1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3184518, Prediction : 7.349604
[H:20][CH:21]([C:22]#[N:23])C(=O)N(C)C.[Li]c1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3184099, Prediction : 8.618847
[Li]c1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)C(=O)[CH2:20][C:21]#N.CN(C)C(=O)CC#N

OrbPairId : 3183367, Prediction : 5.793945
[Li]c1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)[C:21](=O)[CH2:20]C#N.CN(C)C(=O)CC#N

OrbPairId : 3183129, Prediction : 5.267012
[H:20][CH:21](C#N)[C:22](=[O:23])N(C)C.[Li]c1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3182899, Prediction : 9.078344
[H:20][CH:21](C#N)C(=O)N(C)C.[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3132593, Prediction : 11.324234
[H:20][CH:21]([C:22]#[N:23])C(=O)N(C)C.[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3132101, Prediction : 12.665911
[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CN(C)C(=O)C[C:20]#[N:21].CN(C)C(=O)CC#N

OrbPairId : 3131967, Prediction : 2.200970
[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CN(C)C(=O)[CH2:20][C:21]#N.CN(C)C(=O)CC#N

OrbPairId : 3131282, Prediction : 10.046306
[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CN(C)[C:21](=O)[CH2:20]C#N.CN(C)C(=O)CC#N

OrbPairId : 3131026, Prediction : 9.498892
[H:20][CH:21](C#N)[C:22](=[O:23])N(C)C.[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3130756, Prediction : 13.136659
[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CN(C)[C:20](=[O:21])CC#N.CN(C)C(=O)CC#N

OrbPairId : 3130608, Prediction : 4.974220
[H:20][CH:21](C#N)C(=O)N(C)C.[Li]c1c[cH:11][cH:10]cc1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3121571, Prediction : 6.891246
[H:20][CH:21]([C:22]#[N:23])C(=O)N(C)C.[Li]c1c[cH:11][cH:10]cc1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3121176, Prediction : 8.176550
[Li]c1c[cH:11][cH:10]cc1.[Li]c1ccccc1.CN(C)C(=O)[CH2:20][C:21]#N.CN(C)C(=O)CC#N

OrbPairId : 3120462, Prediction : 5.286534
[Li]c1c[cH:11][cH:10]cc1.[Li]c1ccccc1.CN(C)[C:21](=O)[CH2:20]C#N.CN(C)C(=O)CC#N

OrbPairId : 3120227, Prediction : 4.762660
[H:20][CH:21](C#N)[C:22](=[O:23])N(C)C.[Li]c1c[cH:11][cH:10]cc1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3120000, Prediction : 8.635514
[H:20][CH:21](C#N)C(=O)N(C)C.[Li]c1ccc[cH:11][cH:10]1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3226566, Prediction : 8.083380
[H:20][CH:21]([C:22]#[N:23])C(=O)N(C)C.[Li]c1ccc[cH:11][cH:10]1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3226188, Prediction : 9.353654
[Li]c1ccc[cH:11][cH:10]1.[Li]c1ccccc1.CN(C)C(=O)[CH2:20][C:21]#N.CN(C)C(=O)CC#N

OrbPairId : 3225467, Prediction : 6.178391
[Li]c1ccc[cH:11][cH:10]1.[Li]c1ccccc1.CN(C)[C:21](=O)[CH2:20]C#N.CN(C)C(=O)CC#N

OrbPairId : 3225269, Prediction : 5.690067
[H:20][CH:21](C#N)[C:22](=[O:23])N(C)C.[Li]c1ccc[cH:11][cH:10]1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3225053, Prediction : 9.816705
[H:20][CH:21](C#N)C(=O)N(C)C.[Li]c1c[cH:10][cH:11]cc1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3078644, Prediction : 6.891246
[H:20][CH:21]([C:22]#[N:23])C(=O)N(C)C.[Li]c1c[cH:10][cH:11]cc1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3078242, Prediction : 8.176550
[Li]c1c[cH:10][cH:11]cc1.[Li]c1ccccc1.CN(C)C(=O)[CH2:20][C:21]#N.CN(C)C(=O)CC#N

OrbPairId : 3077546, Prediction : 5.339797
[Li]c1c[cH:10][cH:11]cc1.[Li]c1ccccc1.CN(C)[C:21](=O)[CH2:20]C#N.CN(C)C(=O)CC#N

OrbPairId : 3077341, Prediction : 4.815601
[H:20][CH:21](C#N)[C:22](=[O:23])N(C)C.[Li]c1c[cH:10][cH:11]cc1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3077106, Prediction : 8.635514
[H:20][CH:21](C#N)C(=O)N(C)C.[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3025257, Prediction : 10.874512
[H:20][CH:21]([C:22]#[N:23])C(=O)N(C)C.[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3024791, Prediction : 12.205812
[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.CN(C)C(=O)C[C:20]#[N:21].CN(C)C(=O)CC#N

OrbPairId : 3024642, Prediction : 2.112365
[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.CN(C)C(=O)[CH2:20][C:21]#N.CN(C)C(=O)CC#N

OrbPairId : 3023957, Prediction : 9.914262
[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.CN(C)[C:21](=O)[CH2:20]C#N.CN(C)C(=O)CC#N

OrbPairId : 3023688, Prediction : 9.333590
[H:20][CH:21](C#N)[C:22](=[O:23])N(C)C.[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3023409, Prediction : 12.673308
[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.CN(C)[C:20](=[O:21])CC#N.CN(C)C(=O)CC#N

OrbPairId : 3023272, Prediction : 5.035350
[H:20][CH:21](C#N)C(=O)N(C)C.[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3013865, Prediction : 9.906107
[H:20][CH:21]([C:22]#[N:23])C(=O)N(C)C.[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3013475, Prediction : 11.059802
[H:20][CH:21](C#N)C(=O)N(C)C.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3090102, Prediction : 13.352207
[H:20][CH:21]([C:22]#[N:23])C(=O)N(C)C.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3089682, Prediction : 14.675208
[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CN(C)C(=O)C[C:20]#[N:21].CN(C)C(=O)CC#N

OrbPairId : 3089544, Prediction : 3.629131
[H:21][CH:20](C#N)C(=O)N(C)C.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3089107, Prediction : 2.227503
[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CN(C)C(=O)[CH2:20][C:21]#N.CN(C)C(=O)CC#N

OrbPairId : 3088836, Prediction : 12.773794
[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CN(C)[C:21](=O)[CH2:20]C#N.CN(C)C(=O)CC#N

OrbPairId : 3088574, Prediction : 12.146797
[H:20][CH:21](C#N)[C:22](=[O:23])N(C)C.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3088305, Prediction : 15.158067
[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CN(C)[C:20](=[O:21])CC#N.CN(C)C(=O)CC#N

OrbPairId : 3088160, Prediction : 6.590610
[H:20][CH:21](C#N)[C:22](=O)[N:23](C)C.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3088032, Prediction : 2.368798
[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.CN(C)C(=O)[CH2:20][C:21]#N.CN(C)C(=O)CC#N

OrbPairId : 3012717, Prediction : 8.665111
[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.CN(C)[C:21](=O)[CH2:20]C#N.CN(C)C(=O)CC#N

OrbPairId : 3012498, Prediction : 8.125517
[H:20][CH:21](C#N)[C:22](=[O:23])N(C)C.[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3012270, Prediction : 11.538749
[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.CN(C)[C:20](=[O:21])CC#N.CN(C)C(=O)CC#N

OrbPairId : 3012148, Prediction : 1.672308
[H:20][CH:21](C#N)C(=O)N(C)C.[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3003666, Prediction : 11.202820
[H:20][CH:21]([C:22]#[N:23])C(=O)N(C)C.[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3003181, Prediction : 12.379330
[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)C(=O)C[C:20]#[N:21].CN(C)C(=O)CC#N

OrbPairId : 3003041, Prediction : 0.964192
[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)C(=O)[CH2:20][C:21]#N.CN(C)C(=O)CC#N

OrbPairId : 3002326, Prediction : 10.051507
[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)[C:21](=O)[CH2:20]C#N.CN(C)C(=O)CC#N

OrbPairId : 3002054, Prediction : 9.493648
[H:20][CH:21](C#N)[C:22](=[O:23])N(C)C.[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3001774, Prediction : 12.857670
[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)[C:20](=[O:21])CC#N.CN(C)C(=O)CC#N

OrbPairId : 3001626, Prediction : 4.019751
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li:20][c:21]1ccccc1.CN(C)C(=O)CC#N.CN(C)C(=O)CC#N

OrbPairId : 2971200, Prediction : 4.479735
[H:20][CH:21](C#N)C(=O)N(C)C.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 2971081, Prediction : 18.653895
[H:20][CH:21]([C:22]#[N:23])C(=O)N(C)C.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 2970594, Prediction : 19.483276
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)C(=O)C[C:20]#[N:21].CN(C)C(=O)CC#N

OrbPairId : 2970449, Prediction : 7.733956
[H:21][CH:20](C#N)C(=O)N(C)C.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 2970014, Prediction : 5.911139
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)C(=O)[CH2:20][C:21]#N.CN(C)C(=O)CC#N

OrbPairId : 2969749, Prediction : 14.220545
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)[C:21](=O)[CH2:20]C#N.CN(C)C(=O)CC#N

OrbPairId : 2969489, Prediction : 14.410073
[H:20][CH:21](C#N)[C:22](=[O:23])N(C)C.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 2969221, Prediction : 19.821411
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)[C:20](=[O:21])CC#N.CN(C)C(=O)CC#N

OrbPairId : 2969074, Prediction : 10.272418
[H:20][CH:21](C#N)[C:22](=O)[N:23](C)C.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 2968955, Prediction : 4.899336
[H:20][CH:21](C#N)C(=O)N(C)C.[Li:11][c:10]1ccccc1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 2959331, Prediction : 8.283719
[H:20][CH:21]([C:22]#[N:23])C(=O)N(C)C.[Li:11][c:10]1ccccc1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 2958957, Prediction : 9.499336
[Li:11][c:10]1ccccc1.[Li]c1ccccc1.CN(C)C(=O)[CH2:20][C:21]#N.CN(C)C(=O)CC#N

OrbPairId : 2958227, Prediction : 4.897086
[Li:11][c:10]1ccccc1.[Li]c1ccccc1.CN(C)[C:21](=O)[CH2:20]C#N.CN(C)C(=O)CC#N

OrbPairId : 2957989, Prediction : 4.650999
[H:20][CH:21](C#N)[C:22](=[O:23])N(C)C.[Li:11][c:10]1ccccc1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 2957800, Prediction : 9.952746
[H:20][CH:21](C#N)C(=O)N(C)C.[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 2992470, Prediction : 10.026294
[H:20][CH:21]([C:22]#[N:23])C(=O)N(C)C.[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 2992071, Prediction : 11.278670
[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.CN(C)C(=O)[CH2:20][C:21]#N.CN(C)C(=O)CC#N

OrbPairId : 2991409, Prediction : 8.843510
[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.CN(C)[C:21](=O)[CH2:20]C#N.CN(C)C(=O)CC#N

OrbPairId : 2991189, Prediction : 8.281616
[H:20][CH:21](C#N)[C:22](=[O:23])N(C)C.[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 2990982, Prediction : 11.753314
[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.CN(C)[C:20](=[O:21])CC#N.CN(C)C(=O)CC#N

OrbPairId : 2990866, Prediction : 1.653546
[H:20][CH:21](C#N)[C:22](=[O:23])N(C)C.[Li][c:10]1cccc[cH:11]1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 2980501, Prediction : 1.350741

OPReactantPairId: 2100, ReactionConditionsId: 1

NumPos: 1, numNeg: 15

Pos data
[H:20][OH2+:21].C=CC([NH2:10])(O)O.C=CC(N)(O)O.[OH3+]

OrbPairId : 1287, Prediction : -0.923243

Neg data
[H:20][OH2+:21].C=CC(N)([OH:10])O.C=CC(N)(O)O.[OH3+]

OrbPairId : 1597904, Prediction : 19.619132
[H:20][CH:21]=CC(N)(O)O.C=CC(N)([OH:10])O.[OH3+].[OH3+]

OrbPairId : 1597268, Prediction : 2.507699
C=C[C:20](N)([OH:10])[OH:21].C=CC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 1595849, Prediction : 15.537927
C=CC(N)([OH:10])O.C=C[C:20](N)([OH:21])O.[OH3+].[OH3+]

OrbPairId : 1595321, Prediction : 5.229020
C=CC(N)([OH:10])O.C=C[C:20]([NH2:21])(O)O.[OH3+].[OH3+]

OrbPairId : 1594669, Prediction : 4.213545
C=C[C:20]([NH2:21])([OH:10])O.C=CC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 1594603, Prediction : 14.118858
C=CC(N)([OH:10])O.C=[CH:21][C:20](N)(O)O.[OH3+].[OH3+]

OrbPairId : 1594112, Prediction : 2.954753
C=[CH:21][C:20](N)([OH:10])O.C=CC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 1594069, Prediction : 11.539472
[H:20][OH2+:21].[H:10][O:11]C(C=C)(N)O.C=CC(N)(O)O.[OH3+]

OrbPairId : 1628132, Prediction : -0.513012
C=CC(N)([OH:10])O.[CH2:20]=[CH:21]C(N)(O)O.[OH3+].[OH3+]

OrbPairId : 1593360, Prediction : 3.866542
[CH2:20]=[CH:21]C(N)([OH:10])O.C=CC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 1593291, Prediction : 2.245865
[H:20][OH2+:21].C=C[C:11](N)([OH:10])O.C=CC(N)(O)O.[OH3+]

OrbPairId : 1589045, Prediction : 4.205436
[H:20][OH2+:21].[CH2:11]=[CH:10]C(N)(O)O.C=CC(N)(O)O.[OH3+]

OrbPairId : 1542375, Prediction : 6.723458
[CH2:11]=[CH:10][C:20](N)([OH:21])O.C=CC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 1539836, Prediction : 0.498737
[H:20][OH2+:21].[CH2:10]=[CH:11]C(N)(O)O.C=CC(N)(O)O.[OH3+]

OrbPairId : 1533053, Prediction : 6.351806

OPReactantPairId: 2178, ReactionConditionsId: 1

NumPos: 1, numNeg: 7

Pos data
[H:20][OH2+:21].CC[O:10]C(C=C)(O)O.CCOC(C=C)(O)O.[OH3+]

OrbPairId : 1380, Prediction : 10.442536

Neg data
CCO[C:20](C=C)([OH:10])[OH:21].CCOC(C=C)(O)O.[OH3+].[OH3+]

OrbPairId : 1828733, Prediction : 20.952036
CCOC(C=C)([OH:10])O.CCO[C:20](C=C)([OH:21])O.[OH3+].[OH3+]

OrbPairId : 1828265, Prediction : 11.233973
CCO[C:20]([CH:21]=C)([OH:10])O.CCOC(C=C)(O)O.[OH3+].[OH3+]

OrbPairId : 1827829, Prediction : 17.543560
CCOC(C=C)([OH:10])O.CC[O:21][C:20](C=C)(O)O.[OH3+].[OH3+]

OrbPairId : 1827105, Prediction : 11.975626
CC[O:21][C:20](C=C)([OH:10])O.CCOC(C=C)(O)O.[OH3+].[OH3+]

OrbPairId : 1827028, Prediction : 21.098758
[H:20][OH2+:21].CCOC(C=C)([OH:10])O.CCOC(C=C)(O)O.[OH3+]

OrbPairId : 1831557, Prediction : 18.045159
CC[O:10][C:20](C=C)([OH:21])O.CCOC(C=C)(O)O.[OH3+].[OH3+]

OrbPairId : 1738422, Prediction : 11.591707

OPReactantPairId: 2036, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].C1CCC2(C(C1)CCC[NH:10]2)O.C1CCC2(C(C1)CCCN2)O.[OH3+]

OrbPairId : 1218, Prediction : 6.187051

Neg data
[H:20][OH2+:21].C1CCC2(C(C1)CCCN2)[OH:10].C1CCC2(C(C1)CCCN2)O.[OH3+]

OrbPairId : 2063216, Prediction : 19.039426

OPReactantPairId: 2737, ReactionConditionsId: 8

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].CC(O)(O)[OH:10].CC(O)(O)O.[OH3+]

OrbPairId : 1998, Prediction : 15.167354

Neg data
C[C:20]([OH:10])([OH:21])O.CC(O)(O)O.[OH3+].[OH3+]

OrbPairId : 3652651, Prediction : 18.078654

OPReactantPairId: 3500, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data
[H:20][OH:21].CC(C)(C[N+](=O)[O-])[O-:10].CC(C)(C[N+](=O)[O-])[O-].O

OrbPairId : 3264, Prediction : 15.617744

Neg data
[H:20][CH:21](C(C)(C)[O-])[N+](=O)[O-].CC(C)(C[N+](=O)[O-])[O-].[OH2:10].O

OrbPairId : 6675076, Prediction : 17.301344
CC(C)([CH2:20][N+:21](=O)[O-])[O-].CC(C)(C[N+](=O)[O-])[O-].[OH2:10].O

OrbPairId : 6674611, Prediction : 18.729309
[H:20][CH:21](C(C)(C)[O-])[N+](=O)[O-].CC(C)(C[N+](=O)[O-])[O-:10].O.O

OrbPairId : 6664745, Prediction : 17.889832

OPReactantPairId: 3221, ReactionConditionsId: 1

NumPos: 1, numNeg: 7

Pos data
[H:20][NH+:21](C(C)(C)[O-])O.CC(C)([NH2+]O)[O-].[NH2:10]O.NO

OrbPairId : 2951, Prediction : -1.852848

Neg data
[H:20][NH+:21](C(C)(C)[O-])O.CC(C)([NH2+]O)[O-].N[OH:10].NO

OrbPairId : 5331999, Prediction : -1.072556
CC(C)([NH2+]O)[O-:10].CC(C)([NH2+:21][OH:20])[O-].NO.NO

OrbPairId : 5315035, Prediction : -1.719122
[H:20][O:21]N.CC(C)([NH2+]O)[O-:10].CC(C)([NH2+]O)[O-].NO

OrbPairId : 5315793, Prediction : 0.641608
[H:20][NH:21]O.CC(C)([NH2+]O)[O-:10].CC(C)([NH2+]O)[O-].NO

OrbPairId : 5315764, Prediction : 0.247478
[H:20][O:21][NH2+]C(C)(C)[O-].CC(C)([NH2+]O)[O-:10].NO.NO

OrbPairId : 5315483, Prediction : -0.270685
[H:20][NH+:21](C(C)(C)[O-])O.CC(C)([NH2+]O)[O-:10].NO.NO

OrbPairId : 5315412, Prediction : 2.227618
[H:20][NH+:21](C(C)(C)[O-:10])O.CC(C)([NH2+]O)[O-].NO.NO

OrbPairId : 5315384, Prediction : 0.055454

OPReactantPairId: 1637, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][Br:21].C=C[CH:11]=[CH2:10].C=CC=C.Br

OrbPairId : 789, Prediction : 13.603432

Neg data
[H:20][Br:21].[CH2:11]=[CH:10]C=C.C=CC=C.Br

OrbPairId : 370708, Prediction : 16.500586

OPReactantPairId: 2724, ReactionConditionsId: 8

NumPos: 1, numNeg: 2

Pos data
[H:20][OH2+:21].CC(=[O:10])O.CC(=O)O.[OH3+]

OrbPairId : 1980, Prediction : 0.380193

Neg data
[H:20][OH2+:21].CC(=O)[OH:10].CC(=O)O.[OH3+]

OrbPairId : 3611519, Prediction : 13.585178
[H:20][O:21][C:22](=[O:23])C.CC(=O)[OH:10].[OH3+].[OH3+]

OrbPairId : 3610908, Prediction : 1.124311

OPReactantPairId: 3214, ReactionConditionsId: 2

NumPos: 1, numNeg: 7

Pos data
[H:20][OH2+:21].CCC(O)(O)[O:10]CC.CCC(O)(O)OCC.[OH3+]

OrbPairId : 2938, Prediction : 8.187361

Neg data
CC[C:20]([OH:21])(O)[O:10]CC.CCC(O)(O)OCC.[OH3+].[OH3+]

OrbPairId : 5297403, Prediction : 9.909139
[H:20][OH2+:21].CCC([OH:10])(O)OCC.CCC(O)(O)OCC.[OH3+]

OrbPairId : 5282147, Prediction : 16.086586
CCC([OH:10])(O)OCC.CC[C:20](O)(O)[O:21]CC.[OH3+].[OH3+]

OrbPairId : 5280008, Prediction : 10.298387
CC[C:20]([OH:10])(O)[O:21]CC.CCC(O)(O)OCC.[OH3+].[OH3+]

OrbPairId : 5279959, Prediction : 19.722979
CC[C:20]([OH:10])([OH:21])OCC.CCC(O)(O)OCC.[OH3+].[OH3+]

OrbPairId : 5279749, Prediction : 19.599524
CCC([OH:10])(O)OCC.CC[C:20]([OH:21])(O)OCC.[OH3+].[OH3+]

OrbPairId : 5279567, Prediction : 9.635236
C[CH2:21][C:20]([OH:10])(O)OCC.CCC(O)(O)OCC.[OH3+].[OH3+]

OrbPairId : 5279333, Prediction : 14.661986

OPReactantPairId: 2061, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].CC[NH:10]C(C)O.CCNC(C)O.[OH3+]

OrbPairId : 1246, Prediction : 6.706462

Neg data
[H:20][OH2+:21].CCNC(C)[OH:10].CCNC(C)O.[OH3+]

OrbPairId : 1537941, Prediction : 17.131173

OPReactantPairId: 2531, ReactionConditionsId: 3

NumPos: 1, numNeg: 4

Pos data
[H:20][CH2:21][CH:22](C(=O)C)[Br:23].CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1770, Prediction : 13.487926

Neg data
[H:20][CH2:21][C:22](=[O:23])C(C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 3039110, Prediction : 17.173197
[H:20][C:21](C)([C:22](=[O:23])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 3039015, Prediction : 16.899226
CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 3038932, Prediction : 17.993729
C[CH:20](C(=O)C)[Br:21].CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 3038399, Prediction : 16.675910

OPReactantPairId: 1965, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

Pos data
[H:20][OH2+:21].CC[N:10](CC)C(C)(O)O.CCN(CC)C(C)(O)O.[OH3+]

OrbPairId : 2852, Prediction : 14.262096

Neg data
[H:20][OH2+:21].CCN(CC)C(C)([OH:10])O.CCN(CC)C(C)(O)O.[OH3+]

OrbPairId : 8879688, Prediction : 16.205376
CC[N:10](CC)[C:20](C)([OH:21])O.CCN(CC)C(C)(O)O.[OH3+].[OH3+]

OrbPairId : 8855263, Prediction : 14.891497

OPReactantPairId: 3124, ReactionConditionsId: 3

NumPos: 1, numNeg: 32

Pos data
[H:20][C:21](=[N:22][O:23]C(=O)C)C.CC=NOC(=O)C.CC(=O)[O-:10].CC(=O)[O-]

OrbPairId : 2651, Prediction : -10.142220

Neg data
CC=[N:10]OC(=O)C.CC=NO[C:20](=[O:21])C.CC(=O)[O-].CC(=O)[O-]

OrbPairId : 4850429, Prediction : -2.438172
CC=[N:10]O[C:20](=[O:21])C.CC=NOC(=O)C.CC(=O)[O-].CC(=O)[O-]

OrbPairId : 4850367, Prediction : -3.841416
CC=[N:10]OC(=O)C.C[CH:20]=[N:21]OC(=O)C.CC(=O)[O-].CC(=O)[O-]

OrbPairId : 4849430, Prediction : -9.593001
C[CH:11]=[N:10]OC(=O)C.CC=NO[C:20](=[O:21])C.CC(=O)[O-].CC(=O)[O-]

OrbPairId : 4844523, Prediction : -6.745812
C[CH:11]=[N:10]O[C:20](=[O:21])C.CC=NOC(=O)C.CC(=O)[O-].CC(=O)[O-]

OrbPairId : 4844453, Prediction : -8.513285
[H:20][CH2:21]C(=O)ON=CC.CC=NOC(=O)C.CC(=O)[O-:10].CC(=O)[O-]

OrbPairId : 4821269, Prediction : 4.105372
[H:20][C:21](=NOC(=O)C)C.CC=NOC(=O)C.CC(=O)[O-:10].CC(=O)[O-]

OrbPairId : 4821213, Prediction : 2.231432
[H:20][CH2:21]C=NOC(=O)C.CC=NOC(=O)C.CC(=O)[O-:10].CC(=O)[O-]

OrbPairId : 4821158, Prediction : 1.843419
[H:21][CH2:20]C(=O)ON=CC.CC=NOC(=O)C.CC(=O)[O-:10].CC(=O)[O-]

OrbPairId : 4821047, Prediction : 3.916815
CC=NO[C:21](=O)[CH3:20].CC=NOC(=O)C.CC(=O)[O-:10].CC(=O)[O-]

OrbPairId : 4820993, Prediction : 1.838793
[H:20][CH2:21][C:22](=[O:23])ON=CC.CC=NOC(=O)C.CC(=O)[O-:10].CC(=O)[O-]

OrbPairId : 4820876, Prediction : 9.450849
CC=NO[C:20](=[O:21])C.CC=NOC(=O)C.CC(=O)[O-:10].CC(=O)[O-]

OrbPairId : 4820811, Prediction : 12.075617
[H:20][CH2:21][C:22](=O)[O:23]N=CC.CC=NOC(=O)C.CC(=O)[O-:10].CC(=O)[O-]

OrbPairId : 4820753, Prediction : -6.045306
C[CH:20]=[N:21][O:22][C:23](=O)C.CC=NOC(=O)C.CC(=O)[O-:10].CC(=O)[O-]

OrbPairId : 4820685, Prediction : -3.641273
C[CH:21]=[N:20]OC(=O)C.CC=NOC(=O)C.CC(=O)[O-:10].CC(=O)[O-]

OrbPairId : 4820406, Prediction : 5.208561
[H:20][CH2:21][CH:22]=[N:23]OC(=O)C.CC=NOC(=O)C.CC(=O)[O-:10].CC(=O)[O-]

OrbPairId : 4820300, Prediction : 6.787052
C[CH:20]=[N:21]OC(=O)C.CC=NOC(=O)C.CC(=O)[O-:10].CC(=O)[O-]

OrbPairId : 4820241, Prediction : 6.839330
[H:23][CH2:22][C:21](=NOC(=O)C)[H:20].CC=NOC(=O)C.CC(=O)[O-:10].CC(=O)[O-]

OrbPairId : 4820177, Prediction : -5.004981
[H:23][CH2:22][CH:21]=[N:20]OC(=O)C.CC=NOC(=O)C.CC(=O)[O-:10].CC(=O)[O-]

OrbPairId : 4820113, Prediction : 2.568774
[H:21][CH2:20]C=NOC(=O)C.CC=NOC(=O)C.CC(=O)[O-:10].CC(=O)[O-]

OrbPairId : 4820043, Prediction : 1.608616
[CH3:20][CH:21]=NOC(=O)C.CC=NOC(=O)C.CC(=O)[O-:10].CC(=O)[O-]

OrbPairId : 4819990, Prediction : 2.011373
[H:20][CH2:21]C(=O)[O-].CC=NOC(=O)C.CC=NOC(=O)C.CC(=O)[O-:10]

OrbPairId : 4819934, Prediction : -3.967480
[H:20][CH2:21]C(=O)[O-:10].CC=NOC(=O)C.CC=NOC(=O)C.CC(=O)[O-]

OrbPairId : 4819881, Prediction : -0.186311
[H:20][CH2:21][C:22](=[O:23])[O-].CC=NOC(=O)C.CC=NOC(=O)C.CC(=O)[O-:10]

OrbPairId : 4819670, Prediction : 2.148145
[H:20][CH2:21][C:22](=[O:23])[O-:10].CC=NOC(=O)C.CC=NOC(=O)C.CC(=O)[O-]

OrbPairId : 4819602, Prediction : 5.250021
CC=NOC(=O)C.CC=NOC(=O)C.CC(=O)[O-:10].C[C:20](=[O:21])[O-]

OrbPairId : 4819554, Prediction : 3.973509
CC=NOC(=O)C.CC=NOC(=O)C.C[C:20](=[O:21])[O-:10].CC(=O)[O-]

OrbPairId : 4819508, Prediction : 16.096953
CC=NOC(=O)C.CC=NOC(=O)C.[CH3:21][C:20](=O)[O-:10].CC(=O)[O-]

OrbPairId : 4819462, Prediction : 8.691797
[H:21][CH2:20]C(=O)[O-].CC=NOC(=O)C.CC=NOC(=O)C.CC(=O)[O-:10]

OrbPairId : 4819291, Prediction : 3.604810
[H:21][CH2:20]C(=O)[O-:10].CC=NOC(=O)C.CC=NOC(=O)C.CC(=O)[O-]

OrbPairId : 4819239, Prediction : 0.370803
CC=NOC(=O)C.CC=NOC(=O)C.CC(=O)[O-:10].[CH3:20][C:21](=O)[O-]

OrbPairId : 4819185, Prediction : -2.824510
CC=NOC(=O)C.CC=NOC(=O)C.[CH3:20][C:21](=O)[O-:10].CC(=O)[O-]

OrbPairId : 4819138, Prediction : -0.636379

OPReactantPairId: 2259, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].[Li:11][O:10]C(CCC(=O)N(C)C)(c1ccccc1)c2ccccc2.[Li]OC(CCC(=O)N(C)C)(c1ccccc1)c2ccccc2.[OH3+]

OrbPairId : 1466, Prediction : 28.349847

Neg data
[H:20][OH2+:21].[Li][O:10]C(CCC(=O)N(C)C)(c1ccccc1)c2ccccc2.[Li]OC(CCC(=O)N(C)C)(c1ccccc1)c2ccccc2.[OH3+]

OrbPairId : 1982648, Prediction : 31.511254

OPReactantPairId: 1680, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].C1CC[O:10]C(C1)O.C1CCOC(C1)O.[OH3+]

OrbPairId : 833, Prediction : 12.978789

Neg data
[H:20][OH2+:21].C1CCOC(C1)[OH:10].C1CCOC(C1)O.[OH3+]

OrbPairId : 618077, Prediction : 16.200880

OPReactantPairId: 2309, ReactionConditionsId: 3

NumPos: 1, numNeg: 12

Pos data
[Li:11][c:10]1ccccc1.[Li]c1ccccc1.CC(=O)CC[C:20](=[O:21])Cl.CC(=O)CCC(=O)Cl

OrbPairId : 1520, Prediction : 12.847930

Neg data
[Li]c1ccc[cH:11][cH:10]1.[Li]c1ccccc1.CC(=O)CC[C:20](=[O:21])Cl.CC(=O)CCC(=O)Cl

OrbPairId : 2634070, Prediction : 14.168289
[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CC(=O)CC[C:20](=[O:21])Cl.CC(=O)CCC(=O)Cl

OrbPairId : 2515648, Prediction : 20.262124
[Li]c1c[cH:10][cH:11]cc1.[Li]c1ccccc1.CC(=O)CC[C:20](=[O:21])Cl.CC(=O)CCC(=O)Cl

OrbPairId : 2504400, Prediction : 13.516049
[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CC(=O)CC[C:20](=[O:21])Cl.CC(=O)CCC(=O)Cl

OrbPairId : 2557033, Prediction : 18.801777
[Li]c1c[cH:11][cH:10]cc1.[Li]c1ccccc1.CC(=O)CC[C:20](=[O:21])Cl.CC(=O)CCC(=O)Cl

OrbPairId : 2547333, Prediction : 13.466426
[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.CC(=O)CC[C:20](=[O:21])Cl.CC(=O)CCC(=O)Cl

OrbPairId : 2607925, Prediction : 18.478123
[Li]c1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CC(=O)CC[C:20](=[O:21])Cl.CC(=O)CCC(=O)Cl

OrbPairId : 2598921, Prediction : 12.974500
[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.CC(=O)CC[C:20](=[O:21])Cl.CC(=O)CCC(=O)Cl

OrbPairId : 2427914, Prediction : 17.902718
[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.CC(=O)CC[C:20](=[O:21])Cl.CC(=O)CCC(=O)Cl

OrbPairId : 2416054, Prediction : 15.558659
[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.CC(=O)CC[C:20](=[O:21])Cl.CC(=O)CCC(=O)Cl

OrbPairId : 2449694, Prediction : 18.784932
[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.CC(=O)CC[C:20](=[O:21])Cl.CC(=O)CCC(=O)Cl

OrbPairId : 2438319, Prediction : 15.652337
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CC(=O)CC[C:20](=[O:21])Cl.CC(=O)CCC(=O)Cl

OrbPairId : 2393538, Prediction : 20.760405

OPReactantPairId: 2528, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
C(C[CH2:20][Br:21])C[O-:10].C(CCBr)C[O-]

OrbPairId : 1767, Prediction : 13.814382

Neg data
C(CCBr)C[O-:10].C(C[CH2:20][Br:21])C[O-]

OrbPairId : 2917488, Prediction : 14.916518

OPReactantPairId: 1927, ReactionConditionsId: 2

NumPos: 1, numNeg: 11

Pos data
[H:20][OH2+:21].CC([NH2:10])(O)O.CC(N)(O)O.[OH3+]

OrbPairId : 2823, Prediction : -3.068491

Neg data
[H:20][OH2+:21].[H:10][O:11]C(C)(N)O.CC(N)(O)O.[OH3+]

OrbPairId : 1154781, Prediction : -2.712769
[H:20][OH2+:21].CC(N)([OH:10])O.CC(N)(O)O.[OH3+]

OrbPairId : 1137477, Prediction : 17.575766
[H:20][O:21]C(C)(N)[OH:10].CC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 1137304, Prediction : -0.267542
[H:20][O:21]C(C)(N)O.CC(N)([OH:10])O.[OH3+].[OH3+]

OrbPairId : 1137237, Prediction : 5.262356
C[C:20](N)([OH:10])[OH:21].CC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 1135886, Prediction : 13.188510
CC(N)([OH:10])O.C[C:20](N)([OH:21])O.[OH3+].[OH3+]

OrbPairId : 1135495, Prediction : 3.779294
CC(N)([OH:10])O.C[C:20]([NH2:21])(O)O.[OH3+].[OH3+]

OrbPairId : 1135054, Prediction : 2.735355
C[C:20]([NH2:21])([OH:10])O.CC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 1134979, Prediction : 11.741157
CC(N)([OH:10])O.[CH3:21][C:20](N)(O)O.[OH3+].[OH3+]

OrbPairId : 1134563, Prediction : -0.928524
[CH3:21][C:20](N)([OH:10])O.CC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 1134504, Prediction : 7.454070
[H:20][OH2+:21].C[C:11](N)([OH:10])O.CC(N)(O)O.[OH3+]

OrbPairId : 1131300, Prediction : 2.762170

OPReactantPairId: 1522, ReactionConditionsId: 1

NumPos: 1, numNeg: 5

Pos data
c1ccc(cc1)[C:20]2=[CH:3][Br+:21]2.c1ccc(cc1)C2=C[Br+]2.[Br-:10].[Br-]

OrbPairId : 664, Prediction : 10.175282

Neg data
c1ccc(cc1)[C:21]2=C[Br+:20]2.c1ccc(cc1)C2=C[Br+]2.[Br-:10].[Br-]

OrbPairId : 63998, Prediction : 12.356693
c1ccc(cc1)C2=[CH:21][Br+:20]2.c1ccc(cc1)C2=C[Br+]2.[Br-:10].[Br-]

OrbPairId : 63898, Prediction : 11.242573
c1ccc(cc1)[C:21]2=[CH:20][Br+]2.c1ccc(cc1)C2=C[Br+]2.[Br-:10].[Br-]

OrbPairId : 63772, Prediction : 15.072166
[H:20][C:21]1=[C:22]([Br+:23]1)c2ccccc2.c1ccc(cc1)C2=C[Br+]2.[Br-:10].[Br-]

OrbPairId : 63450, Prediction : 12.557397
c1c[cH:23][c:22](cc1)[C:21]2=[CH:20][Br+]2.c1ccc(cc1)C2=C[Br+]2.[Br-:10].[Br-]

OrbPairId : 61434, Prediction : 15.891200

OPReactantPairId: 1394, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
C[CH+:20]C.C[CH+]C.CC(C)[c:13]1[cH:12][cH:11][cH:10]cc1.CC(C)c1ccccc1

OrbPairId : 2776, Prediction : 18.369460

Neg data
C[CH+:20]C.C[CH+]C.CC(C)[c:11]1[cH:10]cccc1.CC(C)c1ccccc1

OrbPairId : 278094, Prediction : 18.818070

OPReactantPairId: 2246, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].CCC(O)[O:10]C.CCC(O)OC.[OH3+]

OrbPairId : 1453, Prediction : 12.838181

Neg data
[H:20][OH2+:21].CCC([OH:10])OC.CCC(O)OC.[OH3+]

OrbPairId : 1886583, Prediction : 16.194439

OPReactantPairId: 2409, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC[CH2:20][Br:21].CCCBr.c1ccc2c(c1)C(=O)[N-:10]C2=O.c1ccc2c(c1)C(=O)[N-]C2=O

OrbPairId : 2442, Prediction : 19.327594

Neg data
CCCBr.CCCBr.c1ccc2c(c1)C(=O)[N-:10][C:20]2=[O:21].c1ccc2c(c1)C(=O)[N-]C2=O

OrbPairId : 8956656, Prediction : 20.200850

OPReactantPairId: 3287, ReactionConditionsId: 2

NumPos: 1, numNeg: 4

Pos data
[H:20][OH2+:21].CCOC(=O)C(Cc1ccccc1)(C(O)(O)[O:10]CC)NC(=O)C.CCOC(=O)C(Cc1ccccc1)(C(O)(O)OCC)NC(=O)C.[OH3+]

OrbPairId : 3023, Prediction : 7.289364

Neg data
[H:20][OH2+:21].CCOC(=O)C(Cc1ccccc1)(C(O)(O)OCC)[NH:10]C(=O)C.CCOC(=O)C(Cc1ccccc1)(C(O)(O)OCC)NC(=O)C.[OH3+]

OrbPairId : 7737055, Prediction : 9.936227
[H:20][OH2+:21].CCOC(=O)C(Cc1ccccc1)(C([OH:10])(O)OCC)NC(=O)C.CCOC(=O)C(Cc1ccccc1)(C(O)(O)OCC)NC(=O)C.[OH3+]

OrbPairId : 7450723, Prediction : 15.022988
CCOC(=O)C(Cc1ccccc1)([C:20]([OH:10])(O)[O:21]CC)NC(=O)C.CCOC(=O)C(Cc1ccccc1)(C(O)(O)OCC)NC(=O)C.[OH3+].[OH3+]

OrbPairId : 7441971, Prediction : 14.281759
CCOC(=O)[C:21](Cc1ccccc1)([C:20]([OH:10])(O)OCC)NC(=O)C.CCOC(=O)C(Cc1ccccc1)(C(O)(O)OCC)NC(=O)C.[OH3+].[OH3+]

OrbPairId : 7440953, Prediction : 8.690723

OPReactantPairId: 2237, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].COC[CH:11]=[CH2:10].COCC=C.[OH3+]

OrbPairId : 1444, Prediction : 8.545945

Neg data
[H:20][OH2+:21].C[O:10]CC=C.COCC=C.[OH3+]

OrbPairId : 1839563, Prediction : 11.291700

OPReactantPairId: 3315, ReactionConditionsId: 2

NumPos: 1, numNeg: 21

Pos data
[H:20][OH2+:21].CC([NH:10]C(Cc1ccccc1)C(=O)O)(O)O.CC(NC(Cc1ccccc1)C(=O)O)(O)O.[OH3+]

OrbPairId : 3060, Prediction : -3.218830

Neg data
[H:20][OH2+:21].[H:10][O:11]C(C)(NC(Cc1ccccc1)C(=O)O)O.CC(NC(Cc1ccccc1)C(=O)O)(O)O.[OH3+]

OrbPairId : 7171096, Prediction : -2.421035
[H:20][O:21][C:22](=[O:23])C(Cc1ccccc1)NC(C)(O)O.CC(NC(Cc1ccccc1)C(=O)O)([OH:10])O.[OH3+].[OH3+]

OrbPairId : 6924017, Prediction : 7.309282
[H:20][O:21][C:22](=[O:23])C(Cc1ccccc1)NC(C)([OH:10])O.CC(NC(Cc1ccccc1)C(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 6923902, Prediction : 4.645931
C[C:20](NC(Cc1ccccc1)C(=O)O)([OH:10])[OH:21].CC(NC(Cc1ccccc1)C(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 6910201, Prediction : 12.560368
CC(NC(Cc1ccccc1)C(=O)O)([OH:10])O.C[C:20](NC(Cc1ccccc1)C(=O)O)([OH:21])O.[OH3+].[OH3+]

OrbPairId : 6909725, Prediction : 1.250048
CC(NC(Cc1ccccc1)C(=O)O)([OH:10])O.C[C:20]([NH:21]C(Cc1ccccc1)C(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 6909169, Prediction : 1.089802
C[C:20]([NH:21]C(Cc1ccccc1)C(=O)O)([OH:10])O.CC(NC(Cc1ccccc1)C(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 6909085, Prediction : 11.189859
[CH3:21][C:20](NC(Cc1ccccc1)C(=O)O)([OH:10])O.CC(NC(Cc1ccccc1)C(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 6908422, Prediction : 6.778457
[H:20][OH2+:21].CC(NC(Cc1ccccc1)C(=O)O)([OH:10])O.CC(NC(Cc1ccccc1)C(=O)O)(O)O.[OH3+]

OrbPairId : 6908003, Prediction : 17.811879
[H:20][OH2+:21].C[C:11](NC(Cc1ccccc1)C(=O)O)([OH:10])O.CC(NC(Cc1ccccc1)C(=O)O)(O)O.[OH3+]

OrbPairId : 6868002, Prediction : 3.055494
[H:20][O:21][C:22](=[O:23])C(Cc1ccccc1)NC(C)(O)O.CC(NC(Cc1ccccc1)C(=O)[OH:10])(O)O.[OH3+].[OH3+]

OrbPairId : 6844218, Prediction : 1.820598
[H:20][OH2+:21].CC(NC(Cc1ccccc1)C(=O)[OH:10])(O)O.CC(NC(Cc1ccccc1)C(=O)O)(O)O.[OH3+]

OrbPairId : 6826961, Prediction : 13.582153
[H:20][OH2+:21].CC(NC(Cc1ccccc1)C(=[O:10])O)(O)O.CC(NC(Cc1ccccc1)C(=O)O)(O)O.[OH3+]

OrbPairId : 6745413, Prediction : 0.846855
[H:20][OH2+:21].CC(NC(Cc1ccccc1)[C:11](=[O:10])O)(O)O.CC(NC(Cc1ccccc1)C(=O)O)(O)O.[OH3+]

OrbPairId : 6724553, Prediction : 0.204007
[H:20][OH2+:21].CC(NC(Cc1ccc[cH:11][cH:10]1)C(=O)O)(O)O.CC(NC(Cc1ccccc1)C(=O)O)(O)O.[OH3+]

OrbPairId : 6572737, Prediction : 5.891626
[H:20][OH2+:21].CC(NC(Cc1c[cH:13][cH:12][cH:11][cH:10]1)C(=O)O)(O)O.CC(NC(Cc1ccccc1)C(=O)O)(O)O.[OH3+]

OrbPairId : 6391075, Prediction : 6.170435
[H:20][OH2+:21].CC(NC(Cc1c[cH:11][cH:10]cc1)C(=O)O)(O)O.CC(NC(Cc1ccccc1)C(=O)O)(O)O.[OH3+]

OrbPairId : 6371865, Prediction : 6.349316
[H:20][O:21][C:22](=[O:23])C(Cc1ccccc1)NC(C)(O)O.CC(NC(C[c:13]1[cH:12][cH:11][cH:10]cc1)C(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 6219630, Prediction : -2.031950
[H:20][OH2+:21].CC(NC(C[c:13]1[cH:12][cH:11][cH:10]cc1)C(=O)O)(O)O.CC(NC(Cc1ccccc1)C(=O)O)(O)O.[OH3+]

OrbPairId : 6204231, Prediction : 9.466658
[H:20][OH2+:21].CC(NC(C[c:11]1[cH:10]cccc1)C(=O)O)(O)O.CC(NC(Cc1ccccc1)C(=O)O)(O)O.[OH3+]

OrbPairId : 6186068, Prediction : 8.161582
[H:20][OH2+:21].CC(N[CH:13]([CH2:12][c:11]1[cH:10]cccc1)C(=O)O)(O)O.CC(NC(Cc1ccccc1)C(=O)O)(O)O.[OH3+]

OrbPairId : 6025064, Prediction : 0.402806

OPReactantPairId: 1420, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

Pos data
C[CH+:20]C.C[CH+]C.[cH:10]1[cH:11][cH:12][c:13](cc1)O.c1ccc(cc1)O

OrbPairId : 2892, Prediction : 16.990994
C[CH+:20]C.C[CH+]C.c1c[cH:10][c:11](cc1)O.c1ccc(cc1)O

OrbPairId : 2895, Prediction : 17.440546

Neg data
C[CH+:20]C.C[CH+]C.c1ccc(cc1)[OH:10].c1ccc(cc1)O

OrbPairId : 313712, Prediction : 21.383568

OPReactantPairId: 3188, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
C[CH2+:20].C[CH2+].[cH:11]1[cH:10]cccc1.c1ccccc1

OrbPairId : 2860, Prediction : 16.752054

Neg data
C[CH2+:20].C[CH2+].[cH:10]1[cH:11][cH:12][cH:13]cc1.c1ccccc1

OrbPairId : 5125956, Prediction : 17.552121

OPReactantPairId: 2596, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data
C(CO)[CH:20]([C:21]#N)[O-:10].C(CO)C(C#N)[O-]

OrbPairId : 1842, Prediction : 12.993802

Neg data
[H:20][O:21]CCC(C#N)[O-:10].C(CO)C(C#N)[O-]

OrbPairId : 3247490, Prediction : 13.238025
[H:21][C:20](CCO)(C#N)[O-:10].C(CO)C(C#N)[O-]

OrbPairId : 3246395, Prediction : 14.996914

OPReactantPairId: 2199, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
CC(=O)O[C:20](=[O:21])CCCC[O-:10].CC(=O)OC(=O)CCCC[O-]

OrbPairId : 2606, Prediction : 14.010271

Neg data
C[C:20](=[O:21])OC(=O)CCCC[O-:10].CC(=O)OC(=O)CCCC[O-]

OrbPairId : 1869516, Prediction : 15.182598

OPReactantPairId: 2085, ReactionConditionsId: 2

NumPos: 1, numNeg: 3

Pos data
[H:20][OH2+:21].CC[O:10]C(C)(C)O.CCOC(C)(C)O.[OH3+]

OrbPairId : 2889, Prediction : 9.397304

Neg data
[H:20][OH2+:21].CCOC(C)(C)[OH:10].CCOC(C)(C)O.[OH3+]

OrbPairId : 1588938, Prediction : 17.478298
CCO[C:20]([CH3:21])(C)[OH:10].CCOC(C)(C)O.[OH3+].[OH3+]

OrbPairId : 1586393, Prediction : 9.881597
CC[O:21][C:20](C)(C)[OH:10].CCOC(C)(C)O.[OH3+].[OH3+]

OrbPairId : 1585763, Prediction : 15.339671

OPReactantPairId: 2040, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
[H:20][OH2+:21].C[NH:12][CH:11]=[CH:10]CO.CNC=CCO.[OH3+]

OrbPairId : 1222, Prediction : 10.519000

Neg data
[H:20][OH2+:21].CNC=CC[OH:10].CNC=CCO.[OH3+]

OrbPairId : 1444993, Prediction : 15.819523
[H:20][OH2+:21].C[NH:10]C=CCO.CNC=CCO.[OH3+]

OrbPairId : 1410175, Prediction : 14.125865

OPReactantPairId: 2658, ReactionConditionsId: 3

NumPos: 1, numNeg: 19

Pos data
[Li:11][c:10]1ccccc1.[Li]c1ccccc1.C[C:20](=[O:21])c1ccccc1.CC(=O)c1ccccc1

OrbPairId : 1909, Prediction : 4.604154

Neg data
[Li]c1ccc[cH:11][cH:10]1.[Li]c1ccccc1.C[C:20](=[O:21])c1ccccc1.CC(=O)c1ccccc1

OrbPairId : 4401431, Prediction : 4.617345
[H:20][CH2:21][C:22](=[O:23])c1ccccc1.[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.CC(=O)c1ccccc1

OrbPairId : 4370400, Prediction : 5.396496
[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.C[C:20](=[O:21])c1ccccc1.CC(=O)c1ccccc1

OrbPairId : 4370294, Prediction : 9.177313
[H:20][CH2:21][C:22](=[O:23])c1ccccc1.[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CC(=O)c1ccccc1

OrbPairId : 4304114, Prediction : 6.135714
[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.C[C:20](=[O:21])c1ccccc1.CC(=O)c1ccccc1

OrbPairId : 4303978, Prediction : 9.463486
[H:20][CH2:21]C(=O)c1ccccc1.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CC(=O)c1ccccc1

OrbPairId : 4263000, Prediction : 6.303137
[H:20][CH2:21][C:22](=[O:23])c1ccccc1.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CC(=O)c1ccccc1

OrbPairId : 4257629, Prediction : 8.131873
[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.C[C:20](=[O:21])c1ccccc1.CC(=O)c1ccccc1

OrbPairId : 4257509, Prediction : 11.031028
[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.[CH3:20][C:21](=O)c1ccccc1.CC(=O)c1ccccc1

OrbPairId : 4257021, Prediction : 5.204862
[H:20][CH2:21][C:22](=[O:23])c1ccccc1.[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.CC(=O)c1ccccc1

OrbPairId : 4185268, Prediction : 5.683159
[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.C[C:20](=[O:21])c1ccccc1.CC(=O)c1ccccc1

OrbPairId : 4185144, Prediction : 9.502704
[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.C[C:20](=[O:21])c1ccccc1.CC(=O)c1ccccc1

OrbPairId : 4172274, Prediction : 6.146745
[H:20][CH2:21]C(=O)c1ccccc1.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CC(=O)c1ccccc1

OrbPairId : 4127335, Prediction : 10.863157
[H:20][CH2:21][C:22](=[O:23])c1ccccc1.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CC(=O)c1ccccc1

OrbPairId : 4121695, Prediction : 13.043561
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.C[C:20](=[O:21])c1ccccc1.CC(=O)c1ccccc1

OrbPairId : 4121566, Prediction : 13.820626
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.[CH3:20][C:21](=O)c1ccccc1.CC(=O)c1ccccc1

OrbPairId : 4121087, Prediction : 8.678912
[H:20][CH2:21][C:22](=[O:23])c1ccccc1.[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.CC(=O)c1ccccc1

OrbPairId : 4160079, Prediction : 5.492418
[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.C[C:20](=[O:21])c1ccccc1.CC(=O)c1ccccc1

OrbPairId : 4159949, Prediction : 8.530544
[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.C[C:20](=[O:21])c1ccccc1.CC(=O)c1ccccc1

OrbPairId : 4147843, Prediction : 6.098670

OPReactantPairId: 1838, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC[C+:20](C)C.CC[C+](C)C.[cH:11]1[cH:10]cccc1.c1ccccc1

OrbPairId : 1001, Prediction : 10.625382

Neg data
CC[C+:20](C)C.CC[C+](C)C.[cH:10]1[cH:11][cH:12][cH:13]cc1.c1ccccc1

OrbPairId : 948690, Prediction : 11.570309

OPReactantPairId: 2847, ReactionConditionsId: 7

NumPos: 1, numNeg: 1

Pos data
[H:20][CH:21](c1ccccc1)[C:22](=[O:23])C(C)C.CC(C)C(=O)Cc1ccccc1.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 2122, Prediction : 25.419483

Neg data
[H:20][CH:21]([c:22]1[cH:23]cccc1)C(=O)C(C)C.CC(C)C(=O)Cc1ccccc1.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 5192127, Prediction : 25.484580

OPReactantPairId: 1880, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].CCC[N:10]1C(=O)c2ccccc2C1(O)O.CCCN1C(=O)c2ccccc2C1(O)O.[OH3+]

OrbPairId : 2919, Prediction : 9.305908

Neg data
[H:20][OH2+:21].CCCN1C(=O)c2ccccc2C1([OH:10])O.CCCN1C(=O)c2ccccc2C1(O)O.[OH3+]

OrbPairId : 2041010, Prediction : 16.607246

OPReactantPairId: 3277, ReactionConditionsId: 2

NumPos: 1, numNeg: 6

Pos data
[H:20][OH2+:21].CC[O:10]C(CNC(=O)C)(O)O.CCOC(CNC(=O)C)(O)O.[OH3+]

OrbPairId : 3013, Prediction : 7.850609

Neg data
[H:20][OH2+:21].CCOC(CNC(=O)C)([OH:10])O.CCOC(CNC(=O)C)(O)O.[OH3+]

OrbPairId : 5681703, Prediction : 15.542771
CCO[C:20](CNC(=O)C)([OH:10])[OH:21].CCOC(CNC(=O)C)(O)O.[OH3+].[OH3+]

OrbPairId : 5677965, Prediction : 17.768162
CCO[C:20]([CH2:21]NC(=O)C)([OH:10])O.CCOC(CNC(=O)C)(O)O.[OH3+].[OH3+]

OrbPairId : 5677432, Prediction : 11.972277
CCOC(CNC(=O)C)([OH:10])O.CC[O:21][C:20](CNC(=O)C)(O)O.[OH3+].[OH3+]

OrbPairId : 5677076, Prediction : 8.381432
CC[O:21][C:20](CNC(=O)C)([OH:10])O.CCOC(CNC(=O)C)(O)O.[OH3+].[OH3+]

OrbPairId : 5677024, Prediction : 17.880468
CC[O:10][C:20](CNC(=O)C)([OH:21])O.CCOC(CNC(=O)C)(O)O.[OH3+].[OH3+]

OrbPairId : 5525890, Prediction : 7.955478

OPReactantPairId: 1972, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].CC[NH:10]C(C)(C)O.CCNC(C)(C)O.[OH3+]

OrbPairId : 2796, Prediction : 7.073338

Neg data
[H:20][OH2+:21].CCNC(C)(C)[OH:10].CCNC(C)(C)O.[OH3+]

OrbPairId : 1305010, Prediction : 18.963727

OPReactantPairId: 3015, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
[H:20][CH:21](C)[CH:22]=[N+:23]1CCCCC1.CCC=[N+]1CCCCC1.C=C[N:10]1CCCCC1.C=CN1CCCCC1

OrbPairId : 2512, Prediction : 9.272470

Neg data
CC[CH:20]=[N+:21]1CCCCC1.CCC=[N+]1CCCCC1.[CH2:10]=[CH:11][N:12]1CCCCC1.C=CN1CCCCC1

OrbPairId : 5100041, Prediction : 9.720796
CC[CH:20]=[N+:21]1CCCCC1.CCC=[N+]1CCCCC1.C=C[N:10]1CCCCC1.C=CN1CCCCC1

OrbPairId : 5088361, Prediction : 9.386177

OPReactantPairId: 1888, ReactionConditionsId: 2

NumPos: 1, numNeg: 8

Pos data
[H:20][OH2+:21].CCC[NH:10]C(c1ccccc1C(=O)O)(O)O.CCCNC(c1ccccc1C(=O)O)(O)O.[OH3+]

OrbPairId : 2933, Prediction : 0.005966

Neg data
[H:20][OH2+:21].CCCNC(c1ccccc1C(=O)[OH:10])(O)O.CCCNC(c1ccccc1C(=O)O)(O)O.[OH3+]

OrbPairId : 2642669, Prediction : 14.977125
[H:20][O:21][C:22](=[O:23])c1ccccc1C(NCCC)(O)O.CCCNC(c1ccccc1C(=O)[OH:10])(O)O.[OH3+].[OH3+]

OrbPairId : 2638021, Prediction : 1.854166
[H:20][OH2+:21].CCCNC(c1ccccc1C(=O)O)([OH:10])O.CCCNC(c1ccccc1C(=O)O)(O)O.[OH3+]

OrbPairId : 2746964, Prediction : 18.477673
[H:20][O:21][C:22](=[O:23])c1ccccc1C(NCCC)(O)O.CCCNC(c1ccccc1C(=O)O)([OH:10])O.[OH3+].[OH3+]

OrbPairId : 2742242, Prediction : 7.330654
[H:20][O:21][C:22](=[O:23])c1ccccc1C(NCCC)([OH:10])O.CCCNC(c1ccccc1C(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 2742082, Prediction : 4.148341
CCCN[C:20](c1ccccc1C(=O)O)([OH:10])[OH:21].CCCNC(c1ccccc1C(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 2730170, Prediction : 11.715037
CCCN[C:20]([c:21]1ccccc1C(=O)O)([OH:10])O.CCCNC(c1ccccc1C(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 2728379, Prediction : 7.607601
[H:20][OH2+:21].CCCN[C:11](c1ccccc1C(=O)O)([OH:10])O.CCCNC(c1ccccc1C(=O)O)(O)O.[OH3+]

OrbPairId : 2696918, Prediction : 3.107476

OPReactantPairId: 2018, ReactionConditionsId: 1

NumPos: 1, numNeg: 4

Pos data
[H:20][OH2+:21].CC[O:10]C(CC(=O)C)(O)O.CCOC(CC(=O)C)(O)O.[OH3+]

OrbPairId : 1194, Prediction : 7.653376

Neg data
[H:20][OH2+:21].CCOC(CC(=O)C)([OH:10])O.CCOC(CC(=O)C)(O)O.[OH3+]

OrbPairId : 1552246, Prediction : 15.434180
CCO[C:20](CC(=O)C)([OH:10])[OH:21].CCOC(CC(=O)C)(O)O.[OH3+].[OH3+]

OrbPairId : 1547734, Prediction : 15.021526
CCO[C:20]([CH2:21]C(=O)C)([OH:10])O.CCOC(CC(=O)C)(O)O.[OH3+].[OH3+]

OrbPairId : 1546887, Prediction : 9.029264
CC[O:21][C:20](CC(=O)C)([OH:10])O.CCOC(CC(=O)C)(O)O.[OH3+].[OH3+]

OrbPairId : 1546166, Prediction : 15.104463

OPReactantPairId: 1999, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
[H:20][OH2+:21].C[CH:10]=[CH:11][N:12](C)C.CC=CN(C)C.[OH3+]

OrbPairId : 1175, Prediction : 10.247423

Neg data
[H:20][OH2+:21].CC=C[N:10](C)C.CC=CN(C)C.[OH3+]

OrbPairId : 1322438, Prediction : 13.678559
[H:20][OH2+:21].C[CH:10]=[CH:11]N(C)C.CC=CN(C)C.[OH3+]

OrbPairId : 1286683, Prediction : 10.826711

OPReactantPairId: 2661, ReactionConditionsId: 3

NumPos: 1, numNeg: 22

Pos data
[Li:11][c:10]1ccccc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC[CH:20]=[O:21].c1ccc(cc1)C(=O)CCC=O

OrbPairId : 1912, Prediction : 4.570898

Neg data
[Li]c1ccc[cH:11][cH:10]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC[CH:20]=[O:21].c1ccc(cc1)C(=O)CCC=O

OrbPairId : 3847746, Prediction : 4.980912
[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC[CH:20]=[O:21].c1ccc(cc1)C(=O)CCC=O

OrbPairId : 3694189, Prediction : 9.824768
[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.c1ccc(cc1)[C:20](=[O:21])CCC=O.c1ccc(cc1)C(=O)CCC=O

OrbPairId : 3690918, Prediction : 8.422290
[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC[CH:20]=[O:21].c1ccc(cc1)C(=O)CCC=O

OrbPairId : 3798894, Prediction : 9.410289
[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.c1ccc(cc1)[C:20](=[O:21])CCC=O.c1ccc(cc1)C(=O)CCC=O

OrbPairId : 3795690, Prediction : 8.162347
[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC[CH:20]=[O:21].c1ccc(cc1)C(=O)CCC=O

OrbPairId : 3620221, Prediction : 11.275162
[H:20][CH:21](CC=O)[C:22](=[O:23])c1ccccc1.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CCC=O

OrbPairId : 3617252, Prediction : 5.290579
[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.c1ccc(cc1)[C:20](=[O:21])CCC=O.c1ccc(cc1)C(=O)CCC=O

OrbPairId : 3616909, Prediction : 10.038314
[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC[CH:20]=[O:21].c1ccc(cc1)C(=O)CCC=O

OrbPairId : 3508579, Prediction : 9.736723
[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.c1ccc(cc1)[C:20](=[O:21])CCC=O.c1ccc(cc1)C(=O)CCC=O

OrbPairId : 3505178, Prediction : 8.489082
[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC[CH:20]=[O:21].c1ccc(cc1)C(=O)CCC=O

OrbPairId : 3471760, Prediction : 8.764180
[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)[C:20](=[O:21])CCC=O.c1ccc(cc1)C(=O)CCC=O

OrbPairId : 3468701, Prediction : 7.517105
[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC[CH:20]=[O:21].c1ccc(cc1)C(=O)CCC=O

OrbPairId : 3454625, Prediction : 6.322681
[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.c1ccc(cc1)[C:20](=[O:21])CCC=O.c1ccc(cc1)C(=O)CCC=O

OrbPairId : 3451836, Prediction : 5.090286
[H:20][C:21](=O)CCC(=O)c1ccccc1.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CCC=O

OrbPairId : 3421236, Prediction : 4.834963
[H:20][CH:21](CC=O)C(=O)c1ccccc1.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CCC=O

OrbPairId : 3420943, Prediction : 7.417721
[H:20][CH:21](CC(=O)c1ccccc1)[CH:22]=[O:23].[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CCC=O

OrbPairId : 3419819, Prediction : 6.621080
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC[CH:20]=[O:21].c1ccc(cc1)C(=O)CCC=O

OrbPairId : 3419656, Prediction : 13.776459
[H:20][CH:21](CC=O)[C:22](=[O:23])c1ccccc1.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CCC=O

OrbPairId : 3416623, Prediction : 9.723290
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)[C:20](=[O:21])CCC=O.c1ccc(cc1)C(=O)CCC=O

OrbPairId : 3416295, Prediction : 12.858286
[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC[CH:20]=[O:21].c1ccc(cc1)C(=O)CCC=O

OrbPairId : 3489781, Prediction : 6.346983
[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.c1ccc(cc1)[C:20](=[O:21])CCC=O.c1ccc(cc1)C(=O)CCC=O

OrbPairId : 3486943, Prediction : 5.129804

OPReactantPairId: 1855, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].CC[C:1](=[NH:10])[OH:2].CCC(=N)O.[OH3+]

OrbPairId : 2905, Prediction : 12.278196

Neg data
[H:20][OH2+:21].CCC(=N)[OH:10].CCC(=N)O.[OH3+]

OrbPairId : 904235, Prediction : 16.208460

OPReactantPairId: 2748, ReactionConditionsId: 8

NumPos: 1, numNeg: 1

Pos data
[H:20][O+:21]=C(C)C(C)Br.CC(C(=[OH+])C)Br.[OH2:10].O

OrbPairId : 2011, Prediction : 18.258322

Neg data
CC([C:20](=[OH+:21])C)Br.CC(C(=[OH+])C)Br.[OH2:10].O

OrbPairId : 3657856, Prediction : 22.469991

OPReactantPairId: 3335, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

Pos data
C[CH+:20]C.C[CH+]C.[cH:11]1ccc2c([cH:10]1)cccc2[N+](=O)[O-].c1ccc2c(c1)cccc2[N+](=O)[O-]

OrbPairId : 3083, Prediction : 16.127937

Neg data
C[CH+:20]C.C[CH+]C.c1cc[c:12]2[c:11](c1)[cH:10]cc[c:13]2[N+](=O)[O-].c1ccc2c(c1)cccc2[N+](=O)[O-]

OrbPairId : 6411745, Prediction : 16.624452
C[CH+:20]C.C[CH+]C.c1ccc2[c:11](c1)[cH:10]ccc2[N+](=O)[O-].c1ccc2c(c1)cccc2[N+](=O)[O-]

OrbPairId : 6114632, Prediction : 17.820507

OPReactantPairId: 1619, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
C[CH+:20]C.C[CH+]C.[cH:11]1[cH:10]cccc1.c1ccccc1

OrbPairId : 2739, Prediction : 14.353301

Neg data
C[CH+:20]C.C[CH+]C.[cH:10]1[cH:11][cH:12][cH:13]cc1.c1ccccc1

OrbPairId : 385615, Prediction : 15.196875

OPReactantPairId: 2160, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data
[H:20][OH2+:21].[Li:11][O:10]C(CCC(=O)C)c1ccccc1.[Li]OC(CCC(=O)C)c1ccccc1.[OH3+]

OrbPairId : 1355, Prediction : 24.581439

Neg data
[H:20][OH2+:21].[Li]OC(CCC(=O)C)[c:13]1[cH:12][cH:11][cH:10]cc1.[Li]OC(CCC(=O)C)c1ccccc1.[OH3+]

OrbPairId : 2393739, Prediction : 27.430858
[H:20][OH2+:21].[Li][O:10]C(CCC(=O)C)c1ccccc1.[Li]OC(CCC(=O)C)c1ccccc1.[OH3+]

OrbPairId : 1739282, Prediction : 28.119122

OPReactantPairId: 2258, ReactionConditionsId: 3

NumPos: 1, numNeg: 26

Pos data
[Li:11][c:10]1ccccc1.[Li]c1ccccc1.CN(C)C(=O)CC[C:20](=[O:21])c1ccccc1.CN(C)C(=O)CCC(=O)c1ccccc1

OrbPairId : 1465, Prediction : 3.665678

Neg data
[H:20][CH:21](CC(=O)N(C)C)[C:22](=[O:23])c1ccccc1.[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.CN(C)C(=O)CCC(=O)c1ccccc1

OrbPairId : 4591636, Prediction : 4.603684
[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.CN(C)C(=O)CC[C:20](=[O:21])c1ccccc1.CN(C)C(=O)CCC(=O)c1ccccc1

OrbPairId : 4591508, Prediction : 8.150025
[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.CN(C)[C:20](=[O:21])CCC(=O)c1ccccc1.CN(C)C(=O)CCC(=O)c1ccccc1

OrbPairId : 4589169, Prediction : 4.443834
[H:20][CH:21](CC(=O)N(C)C)[C:22](=[O:23])c1ccccc1.[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CN(C)C(=O)CCC(=O)c1ccccc1

OrbPairId : 4497710, Prediction : 5.329354
[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CN(C)C(=O)CC[C:20](=[O:21])c1ccccc1.CN(C)C(=O)CCC(=O)c1ccccc1

OrbPairId : 4497571, Prediction : 8.410070
[H:20][CH:21](CC(=O)c1ccccc1)[C:22](=[O:23])N(C)C.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CN(C)C(=O)CCC(=O)c1ccccc1

OrbPairId : 4429065, Prediction : 3.972894
[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CN(C)[C:20](=[O:21])CCC(=O)c1ccccc1.CN(C)C(=O)CCC(=O)c1ccccc1

OrbPairId : 4428926, Prediction : 6.333023
[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CN(C)[C:20](=[O:21])CCC(=O)c1ccccc1.CN(C)C(=O)CCC(=O)c1ccccc1

OrbPairId : 4495228, Prediction : 4.711459
[H:20][CH:21](CC(=O)N(C)C)C(=O)c1ccccc1.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CN(C)C(=O)CCC(=O)c1ccccc1

OrbPairId : 4438164, Prediction : 5.522805
[H:20][CH:21](CC(=O)N(C)C)[C:22](=[O:23])c1ccccc1.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CN(C)C(=O)CCC(=O)c1ccccc1

OrbPairId : 4431568, Prediction : 7.273907
[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CN(C)C(=O)CC[C:20](=[O:21])c1ccccc1.CN(C)C(=O)CCC(=O)c1ccccc1

OrbPairId : 4431424, Prediction : 10.026779
[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.CN(C)C(=O)CC[C:20](=[O:21])c1ccccc1.CN(C)C(=O)CCC(=O)c1ccccc1

OrbPairId : 4310103, Prediction : 5.116347
[H:20][CH:21](CC(=O)N(C)C)[C:22](=[O:23])c1ccccc1.[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)C(=O)CCC(=O)c1ccccc1

OrbPairId : 4293163, Prediction : 4.623318
[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)C(=O)CC[C:20](=[O:21])c1ccccc1.CN(C)C(=O)CCC(=O)c1ccccc1

OrbPairId : 4293016, Prediction : 7.504581
[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)[C:20](=[O:21])CCC(=O)c1ccccc1.CN(C)C(=O)CCC(=O)c1ccccc1

OrbPairId : 4290455, Prediction : 3.739063
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li:20][c:21]1ccccc1.CN(C)C(=O)CCC(=O)c1ccccc1.CN(C)C(=O)CCC(=O)c1ccccc1

OrbPairId : 4245373, Prediction : 4.479735
[H:20][CH:21](CC(=O)N(C)C)C(=O)c1ccccc1.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)C(=O)CCC(=O)c1ccccc1

OrbPairId : 4244657, Prediction : 10.105589
[H:20][CH:21](CC(=O)c1ccccc1)C(=O)N(C)C.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)C(=O)CCC(=O)c1ccccc1

OrbPairId : 4244537, Prediction : 5.487436
[H:20][CH:21](CC(=O)N(C)C)[C:22](=[O:23])c1ccccc1.[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.CN(C)C(=O)CCC(=O)c1ccccc1

OrbPairId : 4328276, Prediction : 4.887469
[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.CN(C)C(=O)CC[C:20](=[O:21])c1ccccc1.CN(C)C(=O)CCC(=O)c1ccccc1

OrbPairId : 4328123, Prediction : 8.476898
[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.CN(C)[C:20](=[O:21])CCC(=O)c1ccccc1.CN(C)C(=O)CCC(=O)c1ccccc1

OrbPairId : 4325477, Prediction : 4.772211
[H:20][CH:21](CC(=O)N(C)C)[C:22](=[O:23])c1ccccc1.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)C(=O)CCC(=O)c1ccccc1

OrbPairId : 4237491, Prediction : 12.200290
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)C(=O)CC[C:20](=[O:21])c1ccccc1.CN(C)C(=O)CCC(=O)c1ccccc1

OrbPairId : 4237318, Prediction : 12.826535
[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.CN(C)C(=O)CC[C:20](=[O:21])c1ccccc1.CN(C)C(=O)CCC(=O)c1ccccc1

OrbPairId : 4275385, Prediction : 5.076581
[H:20][CH:21](CC(=O)c1ccccc1)[C:22](=[O:23])N(C)C.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)C(=O)CCC(=O)c1ccccc1

OrbPairId : 4234668, Prediction : 7.981254
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)[C:20](=[O:21])CCC(=O)c1ccccc1.CN(C)C(=O)CCC(=O)c1ccccc1

OrbPairId : 4234507, Prediction : 9.983085

OPReactantPairId: 1927, ReactionConditionsId: 1

NumPos: 1, numNeg: 11

Pos data
[H:20][OH2+:21].CC([NH2:10])(O)O.CC(N)(O)O.[OH3+]

OrbPairId : 1095, Prediction : -3.425643

Neg data
[H:20][OH2+:21].[H:10][O:11]C(C)(N)O.CC(N)(O)O.[OH3+]

OrbPairId : 1120110, Prediction : -3.093274
[H:20][OH2+:21].CC(N)([OH:10])O.CC(N)(O)O.[OH3+]

OrbPairId : 1114141, Prediction : 17.376917
[H:20][O:21]C(C)(N)[OH:10].CC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 1114069, Prediction : -0.682550
[H:20][O:21]C(C)(N)O.CC(N)([OH:10])O.[OH3+].[OH3+]

OrbPairId : 1114046, Prediction : 4.859535
C[C:20](N)([OH:10])[OH:21].CC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 1113433, Prediction : 12.821050
CC(N)([OH:10])O.C[C:20](N)([OH:21])O.[OH3+].[OH3+]

OrbPairId : 1113247, Prediction : 3.447290
CC(N)([OH:10])O.C[C:20]([NH2:21])(O)O.[OH3+].[OH3+]

OrbPairId : 1112978, Prediction : 2.382269
C[C:20]([NH2:21])([OH:10])O.CC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 1112946, Prediction : 11.359968
CC(N)([OH:10])O.[CH3:21][C:20](N)(O)O.[OH3+].[OH3+]

OrbPairId : 1112686, Prediction : -1.317350
[CH3:21][C:20](N)([OH:10])O.CC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 1112634, Prediction : 7.042338
[H:20][OH2+:21].C[C:11](N)([OH:10])O.CC(N)(O)O.[OH3+]

OrbPairId : 1111220, Prediction : 2.365986

OPReactantPairId: 2693, ReactionConditionsId: 3

NumPos: 1, numNeg: 13

Pos data
[Li:11][c:10]1ccccc1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])Cl.CCOC(=O)CCC(=O)Cl

OrbPairId : 1949, Prediction : 12.839559

Neg data
[Li]c1ccc[cH:11][cH:10]1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])Cl.CCOC(=O)CCC(=O)Cl

OrbPairId : 3799364, Prediction : 14.174749
[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])Cl.CCOC(=O)CCC(=O)Cl

OrbPairId : 3767276, Prediction : 18.484528
[Li]c1c[cH:11][cH:10]cc1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])Cl.CCOC(=O)CCC(=O)Cl

OrbPairId : 3687991, Prediction : 13.472973
[Li]c1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])Cl.CCOC(=O)CCC(=O)Cl

OrbPairId : 3756694, Prediction : 12.981185
[Li]c1c[cH:10][cH:11]cc1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])Cl.CCOC(=O)CCC(=O)Cl

OrbPairId : 3640619, Prediction : 13.522580
[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])Cl.CCOC(=O)CCC(=O)Cl

OrbPairId : 3699144, Prediction : 18.808204
[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])Cl.CCOC(=O)CCC(=O)Cl

OrbPairId : 3579252, Prediction : 18.791307
[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])Cl.CCOC(=O)CCC(=O)Cl

OrbPairId : 3652278, Prediction : 20.268539
[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])Cl.CCOC(=O)CCC(=O)Cl

OrbPairId : 3567689, Prediction : 15.657834
[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])Cl.CCOC(=O)CCC(=O)Cl

OrbPairId : 3543736, Prediction : 15.564926
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])Cl.CCOC(=O)CCC(=O)Cl

OrbPairId : 3520559, Prediction : 20.740143
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)Cl.CCOC(=O)CCC(=O)Cl

OrbPairId : 3518272, Prediction : 13.945569
[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])Cl.CCOC(=O)CCC(=O)Cl

OrbPairId : 3555490, Prediction : 17.907750

OPReactantPairId: 2224, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
C[C:20]1(OCCC(=O)[O:21]1)[O-:10].CC1(OCCC(=O)O1)[O-]

OrbPairId : 2599, Prediction : 25.237968

Neg data
C[C:20]1([O:21]CCC(=O)O1)[O-:10].CC1(OCCC(=O)O1)[O-]

OrbPairId : 2030915, Prediction : 25.603489

OPReactantPairId: 1752, ReactionConditionsId: 2

NumPos: 1, numNeg: 6

Pos data
[H:20][OH2+:21].C1CC[O:10]C(C1)(O)O.C1CCOC(C1)(O)O.[OH3+]

OrbPairId : 2866, Prediction : 7.101365

Neg data
[H:20][OH2+:21].C1CCOC(C1)([OH:10])O.C1CCOC(C1)(O)O.[OH3+]

OrbPairId : 800680, Prediction : 16.040920
C1CCO[C:20](C1)([OH:10])[OH:21].C1CCOC(C1)(O)O.[OH3+].[OH3+]

OrbPairId : 797969, Prediction : 18.503277
C1CCOC(C1)([OH:10])O.C1CCO[C:20](C1)([OH:21])O.[OH3+].[OH3+]

OrbPairId : 797614, Prediction : 8.657715
C1CCO[C:20]([CH2:21]1)([OH:10])O.C1CCOC(C1)(O)O.[OH3+].[OH3+]

OrbPairId : 797158, Prediction : 12.794186
C1CCOC(C1)([OH:10])O.C1CC[O:21][C:20](C1)(O)O.[OH3+].[OH3+]

OrbPairId : 796593, Prediction : 9.415065
C1CC[O:21][C:20](C1)([OH:10])O.C1CCOC(C1)(O)O.[OH3+].[OH3+]

OrbPairId : 796511, Prediction : 17.920528

OPReactantPairId: 1619, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
C[CH+:20]C.C[CH+]C.[cH:11]1[cH:10]cccc1.c1ccccc1

OrbPairId : 771, Prediction : 13.955336

Neg data
C[CH+:20]C.C[CH+]C.[cH:10]1[cH:11][cH:12][cH:13]cc1.c1ccccc1

OrbPairId : 383941, Prediction : 14.808291

OPReactantPairId: 2654, ReactionConditionsId: 3

NumPos: 2, numNeg: 21

Pos data
[Li:11][c:10]1ccccc1.[Li]c1ccccc1.C[C:20](=[O:21])OC(=O)CCC=O.CC(=O)OC(=O)CCC=O

OrbPairId : 1903, Prediction : 11.611305
[Li:11][c:10]1ccccc1.[Li]c1ccccc1.CC(=O)O[C:20](=[O:21])CCC=O.CC(=O)OC(=O)CCC=O

OrbPairId : 1904, Prediction : 10.782663

Neg data
[Li]c1ccc[cH:11][cH:10]1.[Li]c1ccccc1.C[C:20](=[O:21])OC(=O)CCC=O.CC(=O)OC(=O)CCC=O

OrbPairId : 3671097, Prediction : 11.568121
[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CC(=O)O[C:20](=[O:21])CCC=O.CC(=O)OC(=O)CCC=O

OrbPairId : 3631698, Prediction : 15.077563
[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.C[C:20](=[O:21])OC(=O)CCC=O.CC(=O)OC(=O)CCC=O

OrbPairId : 3631204, Prediction : 16.043221
[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.CC(=O)O[C:20](=[O:21])CCC=O.CC(=O)OC(=O)CCC=O

OrbPairId : 3658884, Prediction : 14.761326
[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.C[C:20](=[O:21])OC(=O)CCC=O.CC(=O)OC(=O)CCC=O

OrbPairId : 3658422, Prediction : 15.700976
[Li]c1c[cH:11][cH:10]cc1.[Li]c1ccccc1.C[C:20](=[O:21])OC(=O)CCC=O.CC(=O)OC(=O)CCC=O

OrbPairId : 3626506, Prediction : 10.859001
[Li]c1c[cH:10][cH:11]cc1.[Li]c1ccccc1.C[C:20](=[O:21])OC(=O)CCC=O.CC(=O)OC(=O)CCC=O

OrbPairId : 3606795, Prediction : 10.906824
[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CC(=O)OC(=O)CC[CH:20]=[O:21].CC(=O)OC(=O)CCC=O

OrbPairId : 3613706, Prediction : 11.287579
[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CC(=O)O[C:20](=[O:21])CCC=O.CC(=O)OC(=O)CCC=O

OrbPairId : 3612420, Prediction : 16.527757
[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.C[C:20](=[O:21])OC(=O)CCC=O.CC(=O)OC(=O)CCC=O

OrbPairId : 3611891, Prediction : 17.453962
[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.CC(=O)O[C:20](=[O:21])CCC=O.CC(=O)OC(=O)CCC=O

OrbPairId : 3581986, Prediction : 15.063371
[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.C[C:20](=[O:21])OC(=O)CCC=O.CC(=O)OC(=O)CCC=O

OrbPairId : 3581512, Prediction : 16.002728
[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.CC(=O)O[C:20](=[O:21])CCC=O.CC(=O)OC(=O)CCC=O

OrbPairId : 3576740, Prediction : 12.103035
[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.CC(=O)O[C:20](=[O:21])CCC=O.CC(=O)OC(=O)CCC=O

OrbPairId : 3567313, Prediction : 11.949901
[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.C[C:20](=[O:21])OC(=O)CCC=O.CC(=O)OC(=O)CCC=O

OrbPairId : 3566858, Prediction : 12.881731
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CC(=O)OC(=O)CC[CH:20]=[O:21].CC(=O)OC(=O)CCC=O

OrbPairId : 3558314, Prediction : 13.797726
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CC(=O)O[C:20](=[O:21])CCC=O.CC(=O)OC(=O)CCC=O

OrbPairId : 3557143, Prediction : 18.630566
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.C[C:20](=[O:21])OC(=O)CCC=O.CC(=O)OC(=O)CCC=O

OrbPairId : 3556695, Prediction : 19.474102
[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.C[C:20](=[O:21])OC(=O)CCC=O.CC(=O)OC(=O)CCC=O

OrbPairId : 3576341, Prediction : 13.035183
[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.CC(=O)O[C:20](=[O:21])CCC=O.CC(=O)OC(=O)CCC=O

OrbPairId : 3572240, Prediction : 14.261914
[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.C[C:20](=[O:21])OC(=O)CCC=O.CC(=O)OC(=O)CCC=O

OrbPairId : 3571766, Prediction : 15.187930

OPReactantPairId: 1858, ReactionConditionsId: 1

NumPos: 1, numNeg: 11

Pos data
[H:20][OH2+:21].CCC([NH2:10])(O)O.CCC(N)(O)O.[OH3+]

OrbPairId : 1024, Prediction : -3.339531

Neg data
[H:20][OH2+:21].[H:10][O:11]C(CC)(N)O.CCC(N)(O)O.[OH3+]

OrbPairId : 8862037, Prediction : -2.984805
[H:20][OH2+:21].CCC(N)([OH:10])O.CCC(N)(O)O.[OH3+]

OrbPairId : 8853657, Prediction : 17.457997
[H:20][O:21]C(CC)(N)[OH:10].CCC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 8853599, Prediction : -0.623855
[H:20][O:21]C(CC)(N)O.CCC(N)([OH:10])O.[OH3+].[OH3+]

OrbPairId : 8853570, Prediction : 4.924798
CC[C:20](N)([OH:10])[OH:21].CCC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 8853039, Prediction : 13.593374
CCC(N)([OH:10])O.CC[C:20](N)([OH:21])O.[OH3+].[OH3+]

OrbPairId : 8852900, Prediction : 2.976536
CCC(N)([OH:10])O.CC[C:20]([NH2:21])(O)O.[OH3+].[OH3+]

OrbPairId : 8852743, Prediction : 1.887504
CC[C:20]([NH2:21])([OH:10])O.CCC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 8852721, Prediction : 12.138691
CCC(N)([OH:10])O.C[CH2:21][C:20](N)(O)O.[OH3+].[OH3+]

OrbPairId : 8852566, Prediction : -0.640331
C[CH2:21][C:20](N)([OH:10])O.CCC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 8852544, Prediction : 7.804427
[H:20][OH2+:21].CC[C:11](N)([OH:10])O.CCC(N)(O)O.[OH3+]

OrbPairId : 8850868, Prediction : 2.476239

OPReactantPairId: 1810, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data
C1[CH:20]([OH+:21]1)CCCCCO.C1C([OH+]1)CCCCCO.C1C(O1)CCCCC[OH:10].C1C(O1)CCCCCO

OrbPairId : 972, Prediction : 12.987795

Neg data
[H:20][O+:21]1CC1CCCCCO.C1C([OH+]1)CCCCCO.C1C(O1)CCCCC[OH:10].C1C(O1)CCCCCO

OrbPairId : 2298746, Prediction : 14.752880
C1[CH:20]([OH+:21]1)CCCCC[OH:10].C1C([OH+]1)CCCCCO.C1C(O1)CCCCCO.C1C(O1)CCCCCO

OrbPairId : 1390290, Prediction : 13.044009
[H:20][O+:21]1CC1CCCCC[OH:10].C1C([OH+]1)CCCCCO.C1C(O1)CCCCCO.C1C(O1)CCCCCO

OrbPairId : 1404403, Prediction : 13.476893

OPReactantPairId: 1919, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].C[C:1](=[NH:10])[OH:2].CC(=N)O.[OH3+]

OrbPairId : 1087, Prediction : 12.001334

Neg data
[H:20][OH2+:21].CC(=N)[OH:10].CC(=N)O.[OH3+]

OrbPairId : 1111565, Prediction : 16.074502

OPReactantPairId: 1644, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC[OH:10].CCO.CN[C:20](=[OH+:21])CC#N.CNC(=[OH+])CC#N

OrbPairId : 797, Prediction : 11.434225

Neg data
[H:20][CH:21](C#N)[C:22](=[OH+:23])NC.CC[OH:10].CCO.CNC(=[OH+])CC#N

OrbPairId : 413154, Prediction : 11.977869

OPReactantPairId: 2199, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
CC(=O)O[C:20](=[O:21])CCCC[O-:10].CC(=O)OC(=O)CCCC[O-]

OrbPairId : 1403, Prediction : 14.477392

Neg data
C[C:20](=[O:21])OC(=O)CCCC[O-:10].CC(=O)OC(=O)CCCC[O-]

OrbPairId : 2041233, Prediction : 15.646016

OPReactantPairId: 2628, ReactionConditionsId: 3

NumPos: 1, numNeg: 5

Pos data
[H:20][OH2+:21].[Li:11][CH:10]=CCC[O-].[Li]C=CCC[O-].[OH3+]

OrbPairId : 1876, Prediction : 14.922475

Neg data
[H:20][OH2+:21].[Li][CH:10]=[CH:11][CH2:12][CH2:13][O-].[Li]C=CCC[O-].[OH3+]

OrbPairId : 3298660, Prediction : 21.285837
[H:20][OH2+:21].[Li][CH:11]=[CH:10]CC[O-].[Li]C=CCC[O-].[OH3+]

OrbPairId : 3285562, Prediction : 20.690176
[H:20][OH2+:21].[Li][CH:10]=[CH:11]CC[O-].[Li]C=CCC[O-].[OH3+]

OrbPairId : 3279166, Prediction : 25.750387
[H:20][OH2+:21].[Li]C=CCC[O-:10].[Li]C=CCC[O-].[OH3+]

OrbPairId : 3318689, Prediction : 25.777502
[H:20][OH2+:21].[Li]C=CC[CH2:11][O-:10].[Li]C=CCC[O-].[OH3+]

OrbPairId : 3315313, Prediction : 17.671249

OPReactantPairId: 2531, ReactionConditionsId: 1

NumPos: 1, numNeg: 4

Pos data
[H:20][CH2:21][CH:22](C(=O)C)[Br:23].CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 2242, Prediction : 14.489353

Neg data
[H:20][CH2:21][C:22](=[O:23])C(C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 3031936, Prediction : 18.616540
[H:20][C:21](C)([C:22](=[O:23])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 3031847, Prediction : 18.281630
CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 3031761, Prediction : 18.774996
C[CH:20](C(=O)C)[Br:21].CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 3031222, Prediction : 17.195576

OPReactantPairId: 1483, ReactionConditionsId: 1

NumPos: 2, numNeg: 2

Pos data
[cH:10]1[cH:11][cH:12][c:13](cc1)O.c1ccc(cc1)O.[Br:20][Br:21].BrBr

OrbPairId : 618, Prediction : 9.657956
c1c[cH:10][c:11](cc1)O.c1ccc(cc1)O.[Br:20][Br:21].BrBr

OrbPairId : 620, Prediction : 10.833001

Neg data
c1ccc(cc1)[OH:10].c1ccc(cc1)O.[Br:20][Br:21].BrBr

OrbPairId : 249809, Prediction : 11.477809
[cH:12]1[cH:13]cc([cH:10][cH:11]1)O.c1ccc(cc1)O.[Br:20][Br:21].BrBr

OrbPairId : 36161, Prediction : 9.730404

OPReactantPairId: 1880, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].CCC[N:10]1C(=O)c2ccccc2C1(O)O.CCCN1C(=O)c2ccccc2C1(O)O.[OH3+]

OrbPairId : 1047, Prediction : 9.012397

Neg data
[H:20][OH2+:21].CCCN1C(=O)c2ccccc2C1([OH:10])O.CCCN1C(=O)c2ccccc2C1(O)O.[OH3+]

OrbPairId : 2062175, Prediction : 16.395257

OPReactantPairId: 2484, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].CCNC[CH:10]=[CH:11][N-:12]C.CCNCC=C[N-]C.[OH3+]

OrbPairId : 1717, Prediction : 15.243802

Neg data
[H:20][OH2+:21].CCNCC=C[N-:10]C.CCNCC=C[N-]C.[OH3+]

OrbPairId : 2830155, Prediction : 17.721362

OPReactantPairId: 3578, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
C(C[CH2:20][Br:21])CO.C(CCBr)CO.[OH-:10].[OH-]

OrbPairId : 3352, Prediction : 20.043814

Neg data
[H:20][O:21]CCCCBr.C(CCBr)CO.[OH-:10].[OH-]

OrbPairId : 6913511, Prediction : 21.497896

OPReactantPairId: 1800, ReactionConditionsId: 1

NumPos: 1, numNeg: 4

Pos data
[H:20][OH2+:21].CC[O:10]C(CC(=O)O)(O)O.CCOC(CC(=O)O)(O)O.[OH3+]

OrbPairId : 960, Prediction : 7.394553

Neg data
CCO[C:20](CC(=O)O)([OH:10])[OH:21].CCOC(CC(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 967478, Prediction : 16.432978
CCO[C:20]([CH2:21]C(=O)O)([OH:10])O.CCOC(CC(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 966603, Prediction : 10.283190
[H:20][OH2+:21].CCOC(CC(=O)[OH:10])(O)O.CCOC(CC(=O)O)(O)O.[OH3+]

OrbPairId : 939503, Prediction : 13.343898
[H:20][OH2+:21].CCOC(CC(=O)O)([OH:10])O.CCOC(CC(=O)O)(O)O.[OH3+]

OrbPairId : 971980, Prediction : 15.198078

OPReactantPairId: 2985, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
[H:20][CH:21](Cc1ccccc1)[CH:22]=[N+:23]2CCCCC2.C=C[N:10]1CCCCC1.C=CN1CCCCC1.c1ccc(cc1)CCC=[N+]2CCCCC2

OrbPairId : 2388, Prediction : 9.148932

Neg data
[CH2:10]=[CH:11][N:12]1CCCCC1.C=CN1CCCCC1.c1ccc(cc1)CC[CH:20]=[N+:21]2CCCCC2.c1ccc(cc1)CCC=[N+]2CCCCC2

OrbPairId : 6586533, Prediction : 9.630468
C=C[N:10]1CCCCC1.C=CN1CCCCC1.c1ccc(cc1)CC[CH:20]=[N+:21]2CCCCC2.c1ccc(cc1)CCC=[N+]2CCCCC2

OrbPairId : 6566492, Prediction : 9.285938

OPReactantPairId: 1888, ReactionConditionsId: 1

NumPos: 1, numNeg: 8

Pos data
[H:20][OH2+:21].CCC[NH:10]C(c1ccccc1C(=O)O)(O)O.CCCNC(c1ccccc1C(=O)O)(O)O.[OH3+]

OrbPairId : 1055, Prediction : -0.354405

Neg data
[H:20][O:21][C:22](=[O:23])c1ccccc1C(NCCC)(O)O.CCCNC(c1ccccc1C(=O)O)([OH:10])O.[OH3+].[OH3+]

OrbPairId : 1670823, Prediction : 6.933386
[H:20][O:21][C:22](=[O:23])c1ccccc1C(NCCC)([OH:10])O.CCCNC(c1ccccc1C(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 1670754, Prediction : 3.751658
CCCN[C:20](c1ccccc1C(=O)O)([OH:10])[OH:21].CCCNC(c1ccccc1C(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 1665570, Prediction : 11.338307
CCCN[C:20]([c:21]1ccccc1C(=O)O)([OH:10])O.CCCNC(c1ccccc1C(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 1664857, Prediction : 7.191510
[H:20][OH2+:21].CCCNC(c1ccccc1C(=O)O)([OH:10])O.CCCNC(c1ccccc1C(=O)O)(O)O.[OH3+]

OrbPairId : 1672940, Prediction : 18.280899
[H:20][OH2+:21].CCCNC(c1ccccc1C(=O)[OH:10])(O)O.CCCNC(c1ccccc1C(=O)O)(O)O.[OH3+]

OrbPairId : 1630156, Prediction : 14.785720
[H:20][O:21][C:22](=[O:23])c1ccccc1C(NCCC)(O)O.CCCNC(c1ccccc1C(=O)[OH:10])(O)O.[OH3+].[OH3+]

OrbPairId : 1628141, Prediction : 1.461097
[H:20][OH2+:21].CCCN[C:11](c1ccccc1C(=O)O)([OH:10])O.CCCNC(c1ccccc1C(=O)O)(O)O.[OH3+]

OrbPairId : 1652329, Prediction : 2.709985

OPReactantPairId: 3696, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

Pos data
c1c[cH:10][c:11](cc1)O.c1ccc(cc1)O.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3488, Prediction : 14.699689
[cH:10]1[cH:11][cH:12][c:13](cc1)O.c1ccc(cc1)O.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3486, Prediction : 14.725991

Neg data
[cH:12]1[cH:13]cc([cH:10][cH:11]1)O.c1ccc(cc1)O.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7315949, Prediction : 14.936850

OPReactantPairId: 2561, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data
C[CH2:20][Br:21].CCBr.[CH2:10]=[CH:11][N:12]1CCCCC1.C=CN1CCCCC1

OrbPairId : 1802, Prediction : 10.305076

Neg data
C[CH2:20][Br:21].CCBr.C=C[N:10]1CCCCC1.C=CN1CCCCC1

OrbPairId : 3160725, Prediction : 11.829926
C[CH2:20][Br:21].CCBr.[CH2:10]=[CH:11]N1CCCCC1.C=CN1CCCCC1

OrbPairId : 3073705, Prediction : 10.816709

OPReactantPairId: 1725, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].CC[N:10](CC)C(C=C)(O)O.CCN(CC)C(C=C)(O)O.[OH3+]

OrbPairId : 880, Prediction : 16.429316

Neg data
[H:20][OH2+:21].CCN(CC)C(C=C)([OH:10])O.CCN(CC)C(C=C)(O)O.[OH3+]

OrbPairId : 840317, Prediction : 18.259530

OPReactantPairId: 2034, ReactionConditionsId: 1

NumPos: 1, numNeg: 6

Pos data
[H:20][OH2+:21].C[N:10]=CC=C.CN=CC=C.[OH3+]

OrbPairId : 1216, Prediction : 2.706784

Neg data
[H:10][C:11](=NC)C=C.[H:20][OH2+:21].CN=CC=C.[OH3+]

OrbPairId : 1430526, Prediction : 4.095002
[H:20][OH2+:21].CN=C[CH:11]=[CH2:10].CN=CC=C.[OH3+]

OrbPairId : 1420587, Prediction : 7.987826
[H:20][OH2+:21].CN=[CH:10][CH:11]=C.CN=CC=C.[OH3+]

OrbPairId : 1398332, Prediction : 2.961027
[H:20][OH2+:21].C[N:11]=[CH:10]C=C.CN=CC=C.[OH3+]

OrbPairId : 1393080, Prediction : 11.881842
C[N:21]=[CH:20]C=C.CN=CC=C.[OH3+].[OH3+]

OrbPairId : 1385243, Prediction : 3.143879
[H:20][OH2+:21].CN=C[CH:10]=[CH2:11].CN=CC=C.[OH3+]

OrbPairId : 1409351, Prediction : 7.989848

OPReactantPairId: 3291, ReactionConditionsId: 2

NumPos: 1, numNeg: 15

Pos data
[H:20][OH2+:21].CC([NH:10]CC(=O)O)(O)O.CC(NCC(=O)O)(O)O.[OH3+]

OrbPairId : 3027, Prediction : -4.065121

Neg data
[H:20][OH2+:21].CC(NCC(=O)O)([OH:10])O.CC(NCC(=O)O)(O)O.[OH3+]

OrbPairId : 5674708, Prediction : 17.768895
[H:20][O:21][C:22](=[O:23])CNC(C)(O)O.CC(NCC(=O)O)([OH:10])O.[OH3+].[OH3+]

OrbPairId : 5673441, Prediction : 7.308503
[H:20][O:21][C:22](=[O:23])CNC(C)([OH:10])O.CC(NCC(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 5673385, Prediction : 4.645922
C[C:20](NCC(=O)O)([OH:10])[OH:21].CC(NCC(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 5671534, Prediction : 12.708711
CC(NCC(=O)O)([OH:10])O.C[C:20](NCC(=O)O)([OH:21])O.[OH3+].[OH3+]

OrbPairId : 5671257, Prediction : 1.717330
CC(NCC(=O)O)([OH:10])O.C[C:20]([NH:21]CC(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 5670898, Prediction : 1.181344
C[C:20]([NH:21]CC(=O)O)([OH:10])O.CC(NCC(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 5670843, Prediction : 11.266038
CC(NCC(=O)O)([OH:10])O.[CH3:21][C:20](NCC(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 5670510, Prediction : -3.145832
[CH3:21][C:20](NCC(=O)O)([OH:10])O.CC(NCC(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 5670454, Prediction : 6.930860
[H:20][OH2+:21].C[C:11](NCC(=O)O)([OH:10])O.CC(NCC(=O)O)(O)O.[OH3+]

OrbPairId : 5665610, Prediction : 3.002457
[H:20][OH2+:21].[H:10][O:11]C(C)(NCC(=O)O)O.CC(NCC(=O)O)(O)O.[OH3+]

OrbPairId : 5709250, Prediction : -2.473803
[H:20][OH2+:21].CC(NCC(=O)[OH:10])(O)O.CC(NCC(=O)O)(O)O.[OH3+]

OrbPairId : 5656554, Prediction : 13.535953
[H:20][OH2+:21].CC(NCC(=[O:10])O)(O)O.CC(NCC(=O)O)(O)O.[OH3+]

OrbPairId : 5637072, Prediction : 0.777837
[H:20][OH2+:21].CC(NC[C:11](=[O:10])O)(O)O.CC(NCC(=O)O)(O)O.[OH3+]

OrbPairId : 5632156, Prediction : 0.100708
[H:20][O:21][C:22](=[O:23])CNC(C)(O)O.CC(NCC(=O)[OH:10])(O)O.[OH3+].[OH3+]

OrbPairId : 5655345, Prediction : 1.769904

OPReactantPairId: 2072, ReactionConditionsId: 1

NumPos: 1, numNeg: 11

Pos data
[H:20][OH2+:21].CC([NH:10]C)(O)O.CC(NC)(O)O.[OH3+]

OrbPairId : 1256, Prediction : -3.604689

Neg data
[H:20][OH2+:21].[H:10][O:11]C(C)(NC)O.CC(NC)(O)O.[OH3+]

OrbPairId : 1558314, Prediction : -2.907493
[H:20][OH2+:21].CC(NC)([OH:10])O.CC(NC)(O)O.[OH3+]

OrbPairId : 1530314, Prediction : 17.527961
[H:20][O:21]C(C)(NC)[OH:10].CC(NC)(O)O.[OH3+].[OH3+]

OrbPairId : 1530122, Prediction : -0.550653
[H:20][O:21]C(C)(NC)O.CC(NC)([OH:10])O.[OH3+].[OH3+]

OrbPairId : 1530063, Prediction : 5.004362
C[C:20](NC)([OH:10])[OH:21].CC(NC)(O)O.[OH3+].[OH3+]

OrbPairId : 1527636, Prediction : 12.451249
CC(NC)([OH:10])O.C[C:20](NC)([OH:21])O.[OH3+].[OH3+]

OrbPairId : 1527237, Prediction : 1.780635
CC(NC)([OH:10])O.C[C:20]([NH:21]C)(O)O.[OH3+].[OH3+]

OrbPairId : 1526778, Prediction : 1.804533
C[C:20]([NH:21]C)([OH:10])O.CC(NC)(O)O.[OH3+].[OH3+]

OrbPairId : 1526704, Prediction : 10.942292
CC(NC)([OH:10])O.[CH3:21][C:20](NC)(O)O.[OH3+].[OH3+]

OrbPairId : 1526258, Prediction : -3.112406
[CH3:21][C:20](NC)([OH:10])O.CC(NC)(O)O.[OH3+].[OH3+]

OrbPairId : 1526189, Prediction : 6.626236
[H:20][OH2+:21].C[C:11](NC)([OH:10])O.CC(NC)(O)O.[OH3+]

OrbPairId : 1521999, Prediction : 2.552242

OPReactantPairId: 1858, ReactionConditionsId: 2

NumPos: 1, numNeg: 9

Pos data
[H:20][OH2+:21].CCC([NH2:10])(O)O.CCC(N)(O)O.[OH3+]

OrbPairId : 2913, Prediction : -2.982762

Neg data
[H:20][OH2+:21].[H:10][O:11]C(CC)(N)O.CCC(N)(O)O.[OH3+]

OrbPairId : 977870, Prediction : -2.603847
[H:20][OH2+:21].CCC(N)([OH:10])O.CCC(N)(O)O.[OH3+]

OrbPairId : 949898, Prediction : 17.656478
CC[C:20](N)([OH:10])[OH:21].CCC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 948169, Prediction : 13.961585
CCC(N)([OH:10])O.CC[C:20](N)([OH:21])O.[OH3+].[OH3+]

OrbPairId : 947755, Prediction : 3.312252
CCC(N)([OH:10])O.CC[C:20]([NH2:21])(O)O.[OH3+].[OH3+]

OrbPairId : 947297, Prediction : 2.244209
CC[C:20]([NH2:21])([OH:10])O.CCC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 947228, Prediction : 12.520619
CCC(N)([OH:10])O.C[CH2:21][C:20](N)(O)O.[OH3+].[OH3+]

OrbPairId : 946779, Prediction : -0.248428
C[CH2:21][C:20](N)([OH:10])O.CCC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 946716, Prediction : 8.219211
[H:20][OH2+:21].CC[C:11](N)([OH:10])O.CCC(N)(O)O.[OH3+]

OrbPairId : 941409, Prediction : 2.872446

OPReactantPairId: 2524, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].C[N-:12][CH:11]=[CH:10]CC#N.C[N-]C=CCC#N.[OH3+]

OrbPairId : 1763, Prediction : 15.645402

Neg data
[H:20][OH2+:21].C[N-:10]C=CCC#N.C[N-]C=CCC#N.[OH3+]

OrbPairId : 2868427, Prediction : 17.731000

OPReactantPairId: 1811, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
[H:20][OH2+:21].C[O:10]C(Cc1ccccc1)O.COC(Cc1ccccc1)O.[OH3+]

OrbPairId : 971, Prediction : 12.883886

Neg data
C[O:21][CH:20](Cc1ccccc1)[OH:10].COC(Cc1ccccc1)O.[OH3+].[OH3+]

OrbPairId : 1478981, Prediction : 14.164126
[H:20][OH2+:21].COC(Cc1ccccc1)[OH:10].COC(Cc1ccccc1)O.[OH3+]

OrbPairId : 1477431, Prediction : 16.240817

OPReactantPairId: 2464, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
[H:20][CH:21](C)[CH:22](C)[Br:23].CCC(C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1697, Prediction : 14.636288

Neg data
CC[CH:20](C)[Br:21].CCC(C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 2749657, Prediction : 15.880232

OPReactantPairId: 3211, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

Pos data
C[C+:20]=O.C[C+]=O.[cH:11]1ccc2c([cH:10]1)cccc2[N+](=O)[O-].c1ccc2c(c1)cccc2[N+](=O)[O-]

OrbPairId : 2934, Prediction : 21.082561

Neg data
C[C+:20]=O.C[C+]=O.c1cc[c:12]2[c:11](c1)[cH:10]cc[c:13]2[N+](=O)[O-].c1ccc2c(c1)cccc2[N+](=O)[O-]

OrbPairId : 5785546, Prediction : 21.108652
C[C+:20]=O.C[C+]=O.c1ccc2[c:11](c1)[cH:10]ccc2[N+](=O)[O-].c1ccc2c(c1)cccc2[N+](=O)[O-]

OrbPairId : 5505310, Prediction : 22.569359

OPReactantPairId: 2090, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
[H:20][OH2+:21].C=C[C:1]#[N:10].C=CC#N.[OH3+]

OrbPairId : 1278, Prediction : -0.498332

Neg data
[H:20][OH2+:21].[CH2:11]=[CH:10]C#N.C=CC#N.[OH3+]

OrbPairId : 1513635, Prediction : 6.244784
[H:20][OH2+:21].[CH2:10]=[CH:11]C#N.C=CC#N.[OH3+]

OrbPairId : 1512161, Prediction : 7.139641

OPReactantPairId: 2470, ReactionConditionsId: 3

NumPos: 1, numNeg: 76

Pos data
[Li:11][c:10]1ccccc1.[Li]c1ccccc1.c1ccc(cc1)[C:20](=[O:21])CC#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 1702, Prediction : 3.950001

Neg data
[H:20][CH:21](C#N)C(=O)c1ccccc1.[Li]c1ccc[cH:11][cH:10]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 3087459, Prediction : 9.885047
[H:20][CH:21]([C:22]#[N:23])C(=O)c1ccccc1.[Li]c1ccc[cH:11][cH:10]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 3086626, Prediction : 11.039777
[Li]c1ccc[cH:11][cH:10]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)[CH2:20][C:21]#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 3085811, Prediction : 7.583915
[Li]c1ccc[cH:11][cH:10]1.[Li]c1ccccc1.c1ccc(cc1)[C:21](=O)[CH2:20]C#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 3085536, Prediction : 8.250559
[H:20][CH:21](C#N)[C:22](=[O:23])c1ccccc1.[Li]c1ccc[cH:11][cH:10]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 3085152, Prediction : 11.395168
[H:20][CH:21](C#N)C(=O)c1ccccc1.[Li]c1c[cH:11][cH:10]cc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2927884, Prediction : 8.684633
[H:20][CH:21]([C:22]#[N:23])C(=O)c1ccccc1.[Li]c1c[cH:11][cH:10]cc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2927051, Prediction : 9.853047
[Li]c1c[cH:11][cH:10]cc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)[CH2:20][C:21]#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2926142, Prediction : 6.705536
[Li]c1c[cH:11][cH:10]cc1.[Li]c1ccccc1.c1ccc(cc1)[C:21](=O)[CH2:20]C#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2925864, Prediction : 7.325549
[H:20][CH:21](C#N)[C:22](=[O:23])c1ccccc1.[Li]c1c[cH:11][cH:10]cc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2925442, Prediction : 10.204316
[H:20][CH:21](C#N)C(=O)c1ccccc1.[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 3040657, Prediction : 12.385265
[H:20][CH:21]([C:22]#[N:23])C(=O)c1ccccc1.[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 3039811, Prediction : 13.608960
[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)[CH2:20][C:21]#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 3038879, Prediction : 10.994446
[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.c1ccc(cc1)[C:21](=O)[CH2:20]C#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 3038531, Prediction : 11.544995
[H:20][CH:21](C#N)[C:22](=[O:23])c1ccccc1.[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 3038095, Prediction : 13.971094
[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.c1ccc(cc1)[C:20](=[O:21])CC#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 3037823, Prediction : 8.397045
[H:20][CH:21](C#N)C(=O)c1ccccc1.[Li]c1ccc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 3024407, Prediction : 9.142773
[H:20][CH:21]([C:22]#[N:23])C(=O)c1ccccc1.[Li]c1ccc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 3023623, Prediction : 10.295781
[Li]c1ccc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)[CH2:20][C:21]#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 3022808, Prediction : 7.210502
[Li]c1ccc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)[C:21](=O)[CH2:20]C#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 3022549, Prediction : 7.826080
[H:20][CH:21](C#N)[C:22](=[O:23])c1ccccc1.[Li]c1ccc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 3022159, Prediction : 10.647948
[H:20][CH:21](C#N)C(=O)c1ccccc1.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2877419, Prediction : 15.184242
[H:20][CH:21]([C:22]#[N:23])C(=O)c1ccccc1.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2876463, Prediction : 16.395410
[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)[CH2:20][C:21]#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2875407, Prediction : 14.174069
[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.c1ccc(cc1)[C:21](=O)[CH2:20]C#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2875079, Prediction : 14.675297
[H:20][CH:21](C#N)[C:22](=[O:23])c1ccccc1.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2874586, Prediction : 16.771239
[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.c1ccc(cc1)[C:20](=[O:21])CC#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2874241, Prediction : 10.267358
[H:20][CH:21](C#N)C(=O)c1ccccc1.[Li]c1c[cH:10][cH:11]cc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2860530, Prediction : 8.684633
[H:20][CH:21]([C:22]#[N:23])C(=O)c1ccccc1.[Li]c1c[cH:10][cH:11]cc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2859853, Prediction : 9.853047
[Li]c1c[cH:10][cH:11]cc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)[CH2:20][C:21]#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2859016, Prediction : 6.758567
[Li]c1c[cH:10][cH:11]cc1.[Li]c1ccccc1.c1ccc(cc1)[C:21](=O)[CH2:20]C#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2858750, Prediction : 7.378136
[H:20][CH:21](C#N)[C:22](=[O:23])c1ccccc1.[Li]c1c[cH:10][cH:11]cc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2858296, Prediction : 10.204316
[H:20][CH:21](C#N)C(=O)c1ccccc1.[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2944728, Prediction : 13.119338
[H:20][CH:21]([C:22]#[N:23])C(=O)c1ccccc1.[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2943806, Prediction : 14.346666
[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)[CH2:20][C:21]#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2942936, Prediction : 11.441919
[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.c1ccc(cc1)[C:21](=O)[CH2:20]C#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2942626, Prediction : 12.030103
[H:20][CH:21](C#N)[C:22](=[O:23])c1ccccc1.[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2942159, Prediction : 14.712364
[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.c1ccc(cc1)[C:20](=[O:21])CC#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2941828, Prediction : 8.655601
[H:20][CH:21](C#N)C(=O)c1ccccc1.[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2777001, Prediction : 12.662109
[H:20][CH:21]([C:22]#[N:23])C(=O)c1ccccc1.[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2776011, Prediction : 13.878413
[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)[CH2:20][C:21]#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2775001, Prediction : 11.319394
[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.c1ccc(cc1)[C:21](=O)[CH2:20]C#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2774684, Prediction : 11.862942
[H:20][CH:21](C#N)[C:22](=[O:23])c1ccccc1.[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2774208, Prediction : 14.241349
[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.c1ccc(cc1)[C:20](=[O:21])CC#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2773854, Prediction : 8.723020
[H:20][CH:21](C#N)C(=O)c1ccccc1.[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2759418, Prediction : 11.794822
[H:20][CH:21]([C:22]#[N:23])C(=O)c1ccccc1.[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2758584, Prediction : 12.832433
[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)[CH2:20][C:21]#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2757512, Prediction : 10.058684
[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.c1ccc(cc1)[C:21](=O)[CH2:20]C#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2757250, Prediction : 10.711426
[H:20][CH:21](C#N)[C:22](=[O:23])c1ccccc1.[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2756833, Prediction : 13.197739
[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.c1ccc(cc1)[C:20](=[O:21])CC#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2756550, Prediction : 5.387034
[H:20][CH:21](C#N)C(=O)c1ccccc1.[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2742646, Prediction : 13.081745
[H:20][CH:21]([C:22]#[N:23])C(=O)c1ccccc1.[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2741678, Prediction : 14.140462
[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)[CH2:20][C:21]#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2740684, Prediction : 11.441661
[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)[C:21](=O)[CH2:20]C#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2740382, Prediction : 12.068745
[H:20][CH:21](C#N)[C:22](=[O:23])c1ccccc1.[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2739917, Prediction : 14.506350
[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)[C:20](=[O:21])CC#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2739599, Prediction : 7.768130
[H:20][CH:21](C#N)C(=O)c1ccccc1.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2692223, Prediction : 20.043347
[H:20][CH:21]([C:22]#[N:23])C(=O)c1ccccc1.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2691238, Prediction : 20.793952
[H:21][CH:20](C#N)C(=O)c1ccccc1.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2690539, Prediction : 6.916044
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)[CH2:20][C:21]#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2690203, Prediction : 14.803435
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)[C:21](=O)[CH2:20]C#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2689867, Prediction : 16.028585
[H:20][CH:21](C#N)[C:22](=[O:23])c1ccccc1.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2689392, Prediction : 20.998178
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)[C:20](=[O:21])CC#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2689024, Prediction : 13.080488
[H:20][CH:21](C#N)[C:22](=O)[c:23]1ccccc1.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2688878, Prediction : 6.480608
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li:20][c:21]1ccccc1.c1ccc(cc1)C(=O)CC#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2673435, Prediction : 4.479735
[H:20][CH:21](C#N)C(=O)c1ccccc1.[Li:11][c:10]1ccccc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2673277, Prediction : 9.987561
[H:20][CH:21]([C:22]#[N:23])C(=O)c1ccccc1.[Li:11][c:10]1ccccc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2672405, Prediction : 11.148514
[Li:11][c:10]1ccccc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)[CH2:20][C:21]#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2671540, Prediction : 5.780339
[Li:11][c:10]1ccccc1.[Li]c1ccccc1.c1ccc(cc1)[C:21](=O)[CH2:20]C#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2671258, Prediction : 6.647179
[H:20][CH:21](C#N)[C:22](=[O:23])c1ccccc1.[Li:11][c:10]1ccccc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2670845, Prediction : 11.451141
[H:20][CH:21](C#N)C(=O)c1ccccc1.[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2725647, Prediction : 11.866154
[H:20][CH:21]([C:22]#[N:23])C(=O)c1ccccc1.[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2724783, Prediction : 13.004428
[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)[CH2:20][C:21]#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2723891, Prediction : 10.252933
[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.c1ccc(cc1)[C:21](=O)[CH2:20]C#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2723603, Prediction : 10.842276
[H:20][CH:21](C#N)[C:22](=[O:23])c1ccccc1.[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2723165, Prediction : 13.369210
[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.c1ccc(cc1)[C:20](=[O:21])CC#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2722878, Prediction : 5.327030

OPReactantPairId: 1680, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].C1CC[O:10]C(C1)O.C1CCOC(C1)O.[OH3+]

OrbPairId : 2897, Prediction : 13.099601

Neg data
[H:20][OH2+:21].C1CCOC(C1)[OH:10].C1CCOC(C1)O.[OH3+]

OrbPairId : 618605, Prediction : 16.274487

OPReactantPairId: 2698, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].[Li:11][O:10]C(CCC(=O)OCC)(c1ccccc1)c2ccccc2.[Li]OC(CCC(=O)OCC)(c1ccccc1)c2ccccc2.[OH3+]

OrbPairId : 1953, Prediction : 28.349846

Neg data
[H:20][OH2+:21].[Li][O:10]C(CCC(=O)OCC)(c1ccccc1)c2ccccc2.[Li]OC(CCC(=O)OCC)(c1ccccc1)c2ccccc2.[OH3+]

OrbPairId : 3703044, Prediction : 31.511254

OPReactantPairId: 3371, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][O:21]CC.CCO.CC(C)(C[N+](=O)[O-])[O-:10].CC(C)(C[N+](=O)[O-])[O-]

OrbPairId : 3125, Prediction : 15.958973

Neg data
[H:20][CH:21](C(C)(C)[O-])[N+](=O)[O-].CCO.CCO.CC(C)(C[N+](=O)[O-])[O-:10]

OrbPairId : 6212199, Prediction : 17.889832

OPReactantPairId: 1975, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC[C:20]1(C([OH+:21]1)C)C.CCC1(C([OH+]1)C)C.[OH2:10].O

OrbPairId : 1149, Prediction : 21.921804

Neg data
[H:20][O+:21]1C(C1(C)CC)C.CCC1(C([OH+]1)C)C.[OH2:10].O

OrbPairId : 1402971, Prediction : 22.666476

OPReactantPairId: 1918, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
C[C:20](O)([OH:10])[O:21]C=O.CC(O)(O)OC=O

OrbPairId : 1086, Prediction : 17.510024

Neg data
C[C:20]([OH:10])([OH:21])OC=O.CC(O)(O)OC=O

OrbPairId : 8843187, Prediction : 17.903680

OPReactantPairId: 2057, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].c1ccc(cc1)C(c2ccccc2)(C3CCC4(CC3)OCC[O:10]4)O.c1ccc(cc1)C(c2ccccc2)(C3CCC4(CC3)OCCO4)O.[OH3+]

OrbPairId : 1242, Prediction : 9.360961

Neg data
[H:20][OH2+:21].c1ccc(cc1)C(c2ccccc2)(C3CCC4(CC3)OCCO4)[OH:10].c1ccc(cc1)C(c2ccccc2)(C3CCC4(CC3)OCCO4)O.[OH3+]

OrbPairId : 6584784, Prediction : 17.328759

OPReactantPairId: 2209, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data
[H:20][OH2+:21].[Li:11][O:10]C1(CCC(CC1)C(=O)OC)c2ccccc2.[Li]OC1(CCC(CC1)C(=O)OC)c2ccccc2.[OH3+]

OrbPairId : 1413, Prediction : 25.161533

Neg data
[H:20][OH2+:21].[Li]OC1(CCC(CC1)C(=O)OC)[c:13]2[cH:12][cH:11][cH:10]cc2.[Li]OC1(CCC(CC1)C(=O)OC)c2ccccc2.[OH3+]

OrbPairId : 3348894, Prediction : 26.327855
[H:20][OH2+:21].[Li][O:10]C1(CCC(CC1)C(=O)OC)c2ccccc2.[Li]OC1(CCC(CC1)C(=O)OC)c2ccccc2.[OH3+]

OrbPairId : 1915695, Prediction : 28.260529

OPReactantPairId: 3098, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

Pos data
[H:20][OH2+:21].[C-:10]#CCO.[C-]#CCO.[OH3+]

OrbPairId : 2625, Prediction : 13.931732

Neg data
[H:20][OH2+:21].[C-]#CC[OH:10].[C-]#CCO.[OH3+]

OrbPairId : 4735137, Prediction : 14.767193
[H:20][OH2+:21].[C-:11]#[C:10]CO.[C-]#CCO.[OH3+]

OrbPairId : 4727065, Prediction : 24.014787

OPReactantPairId: 1852, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].CC[C:1]#[N:10].CCC#N.[OH3+]

OrbPairId : 1018, Prediction : -2.749934

Neg data
[H:20][OH2+:21].CC[C:11]#[N:10].CCC#N.[OH3+]

OrbPairId : 879637, Prediction : -2.429992

OPReactantPairId: 2070, ReactionConditionsId: 1

NumPos: 1, numNeg: 4

Pos data
[H:20][OH2+:21].c1ccc(cc1)C(c2ccccc2)(C3CCC(CC3)(O)[O:10]CCO)O.c1ccc(cc1)C(c2ccccc2)(C3CCC(CC3)(O)OCCO)O.[OH3+]

OrbPairId : 1255, Prediction : 9.441392

Neg data
[H:20][OH2+:21].c1ccc(cc1)C(c2ccccc2)(C3CCC(CC3)(O)OCC[OH:10])O.c1ccc(cc1)C(c2ccccc2)(C3CCC(CC3)(O)OCCO)O.[OH3+]

OrbPairId : 7222983, Prediction : 14.645592
[H:20][OH2+:21].c1ccc(cc1)C(c2ccccc2)(C3CCC(CC3)([OH:10])OCCO)O.c1ccc(cc1)C(c2ccccc2)(C3CCC(CC3)(O)OCCO)O.[OH3+]

OrbPairId : 6639220, Prediction : 17.495159
c1ccc(cc1)C(c2ccccc2)(C3CC[C:20](CC3)([OH:10])[O:21]CCO)O.c1ccc(cc1)C(c2ccccc2)(C3CCC(CC3)(O)OCCO)O.[OH3+].[OH3+]

OrbPairId : 6597408, Prediction : 14.703766
[H:20][OH2+:21].c1ccc(cc1)C(c2ccccc2)(C3CCC(CC3)(O)OCCO)[OH:10].c1ccc(cc1)C(c2ccccc2)(C3CCC(CC3)(O)OCCO)O.[OH3+]

OrbPairId : 6494419, Prediction : 17.328760

OPReactantPairId: 2061, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].CC[NH:10]C(C)O.CCNC(C)O.[OH3+]

OrbPairId : 2810, Prediction : 6.986538

Neg data
[H:20][OH2+:21].CCNC(C)[OH:10].CCNC(C)O.[OH3+]

OrbPairId : 1539327, Prediction : 17.200338

OPReactantPairId: 1483, ReactionConditionsId: 2

NumPos: 2, numNeg: 2

Pos data
c1c[cH:10][c:11](cc1)O.c1ccc(cc1)O.[Br:20][Br:21].BrBr

OrbPairId : 2688, Prediction : 11.193222
[cH:10]1[cH:11][cH:12][c:13](cc1)O.c1ccc(cc1)O.[Br:20][Br:21].BrBr

OrbPairId : 2687, Prediction : 10.041636

Neg data
c1ccc(cc1)[OH:10].c1ccc(cc1)O.[Br:20][Br:21].BrBr

OrbPairId : 247021, Prediction : 11.665464
[cH:12]1[cH:13]cc([cH:10][cH:11]1)O.c1ccc(cc1)O.[Br:20][Br:21].BrBr

OrbPairId : 33766, Prediction : 10.116359

OPReactantPairId: 2043, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].[CH2:10]=[CH:11]CO.C=CCO.[OH3+]

OrbPairId : 1225, Prediction : 8.517241

Neg data
[H:20][OH2+:21].C=CC[OH:10].C=CCO.[OH3+]

OrbPairId : 1426238, Prediction : 15.868411

OPReactantPairId: 1960, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
CCN(CC)[C:20](=[OH+:21])C.CCN(CC)C(=[OH+])C.[OH2:10].O

OrbPairId : 2850, Prediction : 18.812456

Neg data
[H:20][O+:21]=C(C)N(CC)CC.CCN(CC)C(=[OH+])C.[OH2:10].O

OrbPairId : 1327363, Prediction : 18.854247

OPReactantPairId: 1997, ReactionConditionsId: 1

NumPos: 1, numNeg: 7

Pos data
[H:20][OH2+:21].CC[O:10]C(C)(O)O.CCOC(C)(O)O.[OH3+]

OrbPairId : 1173, Prediction : 7.708984

Neg data
[H:20][OH2+:21].CCOC(C)([OH:10])O.CCOC(C)(O)O.[OH3+]

OrbPairId : 1334883, Prediction : 15.794729
CCO[C:20](C)([OH:10])[OH:21].CCOC(C)(O)O.[OH3+].[OH3+]

OrbPairId : 1333096, Prediction : 18.609654
CCOC(C)([OH:10])O.CCO[C:20](C)([OH:21])O.[OH3+].[OH3+]

OrbPairId : 1332782, Prediction : 9.752303
CCO[C:20]([CH3:21])([OH:10])O.CCOC(C)(O)O.[OH3+].[OH3+]

OrbPairId : 1332360, Prediction : 13.628954
CCOC(C)([OH:10])O.CC[O:21][C:20](C)(O)O.[OH3+].[OH3+]

OrbPairId : 1331838, Prediction : 10.436515
CC[O:21][C:20](C)([OH:10])O.CCOC(C)(O)O.[OH3+].[OH3+]

OrbPairId : 1331746, Prediction : 18.728372
CC[O:10][C:20](C)([OH:21])O.CCOC(C)(O)O.[OH3+].[OH3+]

OrbPairId : 1291814, Prediction : 8.679732

OPReactantPairId: 2699, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data
[H:20][CH:21](C=C(C)C)[CH:22](C(C)C)[Br:23].CC(C)C(CC=C(C)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1954, Prediction : 14.256742

Neg data
[H:20][C:21](C)(C)[CH:22](CC=C(C)C)[Br:23].CC(C)C(CC=C(C)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 4042792, Prediction : 15.029456
CC(C)[CH:20](CC=C(C)C)[Br:21].CC(C)C(CC=C(C)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 4042703, Prediction : 14.524147

OPReactantPairId: 3104, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
CCC(C)O[C:20](C)([O-:10])[O:21]C(=O)C.CCC(C)OC(C)([O-])OC(=O)C

OrbPairId : 2631, Prediction : 27.009272

Neg data
CCC(C)[O:21][C:20](C)([O-:10])OC(=O)C.CCC(C)OC(C)([O-])OC(=O)C

OrbPairId : 4869034, Prediction : 27.467235

OPReactantPairId: 2201, ReactionConditionsId: 3

NumPos: 1, numNeg: 37

Pos data
[Li:11][c:10]1ccccc1.[Li]c1ccccc1.COC(=O)C1CC[C:20](=[O:21])CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 1407, Prediction : 2.139671

Neg data
[Li]c1ccc[cH:11][cH:10]1.[Li]c1ccccc1.CO[C:20](=[O:21])C1CCC(=O)CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 3079437, Prediction : 3.093528
[H:20][CH:21]1CC(CC[C:22]1=[O:23])C(=O)OC.[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.COC(=O)C1CCC(=O)CC1

OrbPairId : 3037759, Prediction : 2.797451
[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.COC(=O)C1CC[C:20](=[O:21])CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 3037603, Prediction : 5.583281
[H:20][C:21]1(CCC(=O)CC1)[C:22](=[O:23])OC.[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.COC(=O)C1CCC(=O)CC1

OrbPairId : 3033169, Prediction : 3.088558
[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.CO[C:20](=[O:21])C1CCC(=O)CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 3033013, Prediction : 7.567697
[H:20][CH:21]1CC(CC[C:22]1=[O:23])C(=O)OC.[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2944388, Prediction : 3.478646
[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.COC(=O)C1CC[C:20](=[O:21])CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2944223, Prediction : 5.852200
[H:20][C:21]1(CCC(=O)CC1)[C:22](=[O:23])OC.[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2939727, Prediction : 3.749208
[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CO[C:20](=[O:21])C1CCC(=O)CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2939557, Prediction : 7.866831
[Li]c1c[cH:11][cH:10]cc1.[Li]c1ccccc1.CO[C:20](=[O:21])C1CCC(=O)CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2923135, Prediction : 2.419309
[H:20][CH:21]1CC(CCC1=O)C(=O)OC.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2881357, Prediction : 3.518977
[H:20][C:21]1(CCC(=O)CC1)C(=O)OC.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2881049, Prediction : 3.758273
[H:20][CH:21]1CC(CC[C:22]1=[O:23])C(=O)OC.[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2781121, Prediction : 3.071417
[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.COC(=O)C1CC[C:20](=[O:21])CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2780937, Prediction : 5.907489
[H:20][C:21]1(CCC(=O)CC1)[C:22](=[O:23])OC.[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2776128, Prediction : 3.354316
[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.CO[C:20](=[O:21])C1CCC(=O)CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2775947, Prediction : 7.888080
[H:20][CH:21]1CC(CC[C:22]1=[O:23])C(=O)OC.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2878439, Prediction : 5.269371
[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.COC(=O)C1CC[C:20](=[O:21])CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2878281, Prediction : 7.462609
[H:20][C:21]1(CCC(=O)CC1)[C:22](=[O:23])OC.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2873648, Prediction : 5.471830
[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CO[C:20](=[O:21])C1CCC(=O)CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2873488, Prediction : 9.430798
[Li]c1c[cH:10][cH:11]cc1.[Li]c1ccccc1.CO[C:20](=[O:21])C1CCC(=O)CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2857838, Prediction : 2.470165
[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.COC(=O)C1CC[C:20](=[O:21])CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2763161, Prediction : 2.582120
[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.CO[C:20](=[O:21])C1CCC(=O)CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2759039, Prediction : 4.606050
[H:20][CH:21]1CC(CC[C:22]1=[O:23])C(=O)OC.[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2747425, Prediction : 2.589477
[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.COC(=O)C1CC[C:20](=[O:21])CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2747248, Prediction : 4.960788
[H:20][C:21]1(CCC(=O)CC1)[C:22](=[O:23])OC.[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2742588, Prediction : 2.820589
[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.CO[C:20](=[O:21])C1CCC(=O)CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2742418, Prediction : 6.899709
[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.COC(=O)C1CC[C:20](=[O:21])CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2730312, Prediction : 2.570682
[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.CO[C:20](=[O:21])C1CCC(=O)CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2726363, Prediction : 4.563556
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li:20][c:21]1ccccc1.COC(=O)C1CCC(=O)CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2701044, Prediction : 4.479735
[H:20][CH:21]1CC(CCC1=O)C(=O)OC.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2700660, Prediction : 7.790967
[H:20][C:21]1(CCC(=O)CC1)C(=O)OC.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2700377, Prediction : 7.905230
[H:20][CH:21]1CC(CC[C:22]1=[O:23])C(=O)OC.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2697790, Prediction : 9.752867
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.COC(=O)C1CC[C:20](=[O:21])CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2697626, Prediction : 11.570565
[H:20][C:21]1(CCC(=O)CC1)[C:22](=[O:23])OC.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2693274, Prediction : 9.759131
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CO[C:20](=[O:21])C1CCC(=O)CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2693098, Prediction : 13.101953
[Li:11][c:10]1ccccc1.[Li]c1ccccc1.CO[C:20](=[O:21])C1CCC(=O)CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2675188, Prediction : 3.798495

OPReactantPairId: 3709, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

Pos data
c1c[cH:10][c:11](cc1)CC=CCO.c1ccc(cc1)CC=CCO.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3505, Prediction : 13.881530
[cH:10]1[cH:11][cH:12][c:13](cc1)CC=CCO.c1ccc(cc1)CC=CCO.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3503, Prediction : 16.408988

Neg data
c1ccc(cc1)C[CH:11]=[CH:10]CO.c1ccc(cc1)CC=CCO.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7674166, Prediction : 14.378314

OPReactantPairId: 2696, ReactionConditionsId: 3

NumPos: 1, numNeg: 25

Pos data
[Li:11][c:10]1ccccc1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 1951, Prediction : 3.667969

Neg data
[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 5574874, Prediction : 8.151499
[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 5572843, Prediction : 8.462170
[Li]c1ccc[cH:11][cH:10]1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 5612984, Prediction : 4.030751
[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 5492404, Prediction : 8.411551
[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 5490380, Prediction : 8.791422
[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 5307948, Prediction : 5.078167
[H:20][CH:21](CC(=O)OCC)[C:22](=[O:23])c1ccccc1.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 5437342, Prediction : 4.179429
[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 5437220, Prediction : 10.028222
[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 5435231, Prediction : 10.313670
[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 5306116, Prediction : 5.458109
[H:20][CH:21](CC(=O)OCC)[C:22](=[O:23])c1ccccc1.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 5278725, Prediction : 8.324657
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 5278605, Prediction : 12.827835
[H:20][CH:21](CC(=O)c1ccccc1)[C:22](=[O:23])OCC.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 5276675, Prediction : 6.972915
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 5276547, Prediction : 13.920614
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.C[CH2:20][O:21]C(=O)CCC(=O)c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 5275604, Prediction : 7.024798
[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 5353354, Prediction : 8.478359
[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 5338185, Prediction : 5.117995
[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 5336242, Prediction : 5.504280
[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 5322871, Prediction : 7.506144
[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 5320699, Prediction : 7.794830
[Li:11][c:10]1ccccc1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 5261835, Prediction : 4.610116
[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 5351110, Prediction : 8.781445
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li:20][c:21]1ccccc1.CCOC(=O)CCC(=O)c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 5284163, Prediction : 4.479735
[H:20][CH:21](CC(=O)OCC)C(=O)c1ccccc1.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 5283558, Prediction : 5.960407
[H:20][CH:21](CC(=O)c1ccccc1)C(=O)OCC.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 5283446, Prediction : 4.250460

OPReactantPairId: 2219, ReactionConditionsId: 3

NumPos: 1, numNeg: 28

Pos data
[Li:11][c:10]1ccccc1.[Li]c1ccccc1.c1ccc(cc1)[C:20](=[O:21])C2CCC3(CC2)OCCO3.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 1425, Prediction : 2.756648

Neg data
[H:20][C:21]1(CCC2(CC1)OCCO2)[C:22](=[O:23])c3ccccc3.[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3580786, Prediction : 4.639283
[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.c1ccc(cc1)[C:20](=[O:21])C2CCC3(CC2)OCCO3.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3580699, Prediction : 7.120132
[H:20][C:21]1(CCC2(CC1)OCCO2)C(=O)c3ccccc3.[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3585464, Prediction : 3.505022
[H:20][C:21]1(CCC2(CC1)OCCO2)[C:22](=[O:23])c3ccccc3.[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3513435, Prediction : 5.306217
[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.c1ccc(cc1)[C:20](=[O:21])C2CCC3(CC2)OCCO3.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3513350, Prediction : 7.353545
[H:20][C:21]1(CCC2(CC1)OCCO2)C(=O)c3ccccc3.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3472282, Prediction : 5.906595
[H:20][C:21]1(CCC2(CC1)OCCO2)[C:22](=[O:23])c3ccccc3.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3468078, Prediction : 7.072082
[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.c1ccc(cc1)[C:20](=[O:21])C2CCC3(CC2)OCCO3.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3467999, Prediction : 9.017314
[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)C2CC[C:20]3(CC2)OCC[O:21]3.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3465906, Prediction : 3.243343
[H:20][C:21]1(CCC2(CC1)OCCO2)C(=O)c3ccccc3.[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3518036, Prediction : 4.157341
[H:20][C:21]1(CCC2(CC1)OCCO2)[C:22](=[O:23])c3ccccc3.[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3389274, Prediction : 3.168876
[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.c1ccc(cc1)[C:20](=[O:21])C2CCC3(CC2)OCCO3.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3389198, Prediction : 4.088523
[H:20][C:21]1(CCC2(CC1)OCCO2)C(=O)c3ccccc3.[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3382721, Prediction : 3.534924
[H:20][C:21]1(CCC2(CC1)OCCO2)[C:22](=[O:23])c3ccccc3.[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3377933, Prediction : 4.534232
[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)[C:20](=[O:21])C2CCC3(CC2)OCCO3.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3377849, Prediction : 6.478556
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li:20][c:21]1ccccc1.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3347163, Prediction : 4.479735
[H:20][C:21]1(CCC2(CC1)OCCO2)C(=O)c3ccccc3.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3346632, Prediction : 10.990263
[H:20][C:21]1(CCC2(CC1)OCCO2)[C:22](=[O:23])c3ccccc3.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3341901, Prediction : 12.082877
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)[C:20](=[O:21])C2CCC3(CC2)OCCO3.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3341816, Prediction : 11.866048
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)C2CC[C:20]3(CC2)OCC[O:21]3.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3339662, Prediction : 11.542624
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)C2C[CH2:21][C:20]3(CC2)OCCO3.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3339498, Prediction : 7.686619
[H:20][C:21]1(CCC2(CC1)OCCO2)C(=O)c3ccccc3.[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3405948, Prediction : 3.771654
[H:20][C:21]1(CCC2(CC1)OCCO2)[C:22](=[O:23])c3ccccc3.[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3400886, Prediction : 4.903849
[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.c1ccc(cc1)[C:20](=[O:21])C2CCC3(CC2)OCCO3.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3400802, Prediction : 7.447972
[Li:11][c:10]1ccccc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)C2CC[C:20]3(CC2)OCC[O:21]3.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3327486, Prediction : 3.473567
[H:20][C:21]1(CCC2(CC1)OCCO2)[C:22](=[O:23])c3ccccc3.[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3365975, Prediction : 3.607151
[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.c1ccc(cc1)[C:20](=[O:21])C2CCC3(CC2)OCCO3.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3365904, Prediction : 4.057169
[Li]c1ccccc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)C2CC[C:20]3(CC2)[O:10]CC[O:21]3.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 2967117, Prediction : 2.776890

OPReactantPairId: 2066, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].CC([NH:10]C)O.CC(NC)O.[OH3+]

OrbPairId : 2880, Prediction : 6.394899

Neg data
[H:20][OH2+:21].CC(NC)[OH:10].CC(NC)O.[OH3+]

OrbPairId : 1522776, Prediction : 17.174009

OPReactantPairId: 2318, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data
[H:20][OH2+:21].[Li:11][O:10]C(C)(CCC(=O)c1ccccc1)c2ccccc2.[Li]OC(C)(CCC(=O)c1ccccc1)c2ccccc2.[OH3+]

OrbPairId : 1532, Prediction : 25.029233

Neg data
[H:20][OH2+:21].[Li]OC(C)(CCC(=O)c1ccccc1)[c:13]2[cH:12][cH:11][cH:10]cc2.[Li]OC(C)(CCC(=O)c1ccccc1)c2ccccc2.[OH3+]

OrbPairId : 3160312, Prediction : 26.306909
[H:20][OH2+:21].[Li][O:10]C(C)(CCC(=O)c1ccccc1)c2ccccc2.[Li]OC(C)(CCC(=O)c1ccccc1)c2ccccc2.[OH3+]

OrbPairId : 2123248, Prediction : 28.117505

OPReactantPairId: 2691, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].CCC(=[N-:10])C#CC.CCC(=[N-])C#CC.[OH3+]

OrbPairId : 1946, Prediction : 16.361720

Neg data
[H:20][OH2+:21].CC[C:12](=[N-:13])[C:11]#[C:10]C.CCC(=[N-])C#CC.[OH3+]

OrbPairId : 3511795, Prediction : 16.388353

OPReactantPairId: 1965, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
[H:20][OH2+:21].CC[N:10](CC)C(C)(O)O.CCN(CC)C(C)(O)O.[OH3+]

OrbPairId : 1138, Prediction : 14.023649

Neg data
[H:20][OH2+:21].CCN(CC)C(C)([OH:10])O.CCN(CC)C(C)(O)O.[OH3+]

OrbPairId : 1350187, Prediction : 15.993189
CC[N:10](CC)[C:20](C)([OH:21])O.CCN(CC)C(C)(O)O.[OH3+].[OH3+]

OrbPairId : 1247080, Prediction : 14.514646

OPReactantPairId: 1661, ReactionConditionsId: 1

NumPos: 1, numNeg: 13

Pos data
[H:20][OH2+:21].CC[NH:10]C(C=C)(O)O.CCNC(C=C)(O)O.[OH3+]

OrbPairId : 813, Prediction : -0.627260

Neg data
[H:20][CH:21]=CC(NCC)(O)O.CCNC(C=C)([OH:10])O.[OH3+].[OH3+]

OrbPairId : 563358, Prediction : 2.741624
CCNC(C=C)([OH:10])O.CCNC([CH:21]=[CH2:20])(O)O.[OH3+].[OH3+]

OrbPairId : 562113, Prediction : 4.084792
CCNC([CH:21]=[CH2:20])([OH:10])O.CCNC(C=C)(O)O.[OH3+].[OH3+]

OrbPairId : 562043, Prediction : 2.451895
CCN[C:20](C=C)([OH:10])[OH:21].CCNC(C=C)(O)O.[OH3+].[OH3+]

OrbPairId : 560866, Prediction : 15.062035
CCNC(C=C)([OH:10])O.CCN[C:20](C=C)([OH:21])O.[OH3+].[OH3+]

OrbPairId : 560345, Prediction : 3.156261
CCNC(C=C)([OH:10])O.CCN[C:20]([CH:21]=C)(O)O.[OH3+].[OH3+]

OrbPairId : 559871, Prediction : 0.718619
CCN[C:20]([CH:21]=C)([OH:10])O.CCNC(C=C)(O)O.[OH3+].[OH3+]

OrbPairId : 559792, Prediction : 11.031999
CCNC(C=C)([OH:10])O.CC[NH:21][C:20](C=C)(O)O.[OH3+].[OH3+]

OrbPairId : 559130, Prediction : 2.814553
CC[NH:21][C:20](C=C)([OH:10])O.CCNC(C=C)(O)O.[OH3+].[OH3+]

OrbPairId : 559059, Prediction : 13.780685
[H:20][OH2+:21].CCNC(C=C)([OH:10])O.CCNC(C=C)(O)O.[OH3+]

OrbPairId : 556742, Prediction : 19.816380
[H:20][OH2+:21].[H:10][O:11]C(C=C)(NCC)O.CCNC(C=C)(O)O.[OH3+]

OrbPairId : 615490, Prediction : -0.269995
[H:20][OH2+:21].CCN[C:11](C=C)([OH:10])O.CCNC(C=C)(O)O.[OH3+]

OrbPairId : 544142, Prediction : 4.446457
[H:20][OH2+:21].CCNC([CH:11]=[CH2:10])(O)O.CCNC(C=C)(O)O.[OH3+]

OrbPairId : 530906, Prediction : 6.386224

OPReactantPairId: 3726, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

Pos data
c1ccc(cc1)C(=O)O[c:11]2[cH:10]cccc2.c1ccc(cc1)C(=O)Oc2ccccc2.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3533, Prediction : 12.498893
c1ccc(cc1)C(=O)O[c:13]2[cH:12][cH:11][cH:10]cc2.c1ccc(cc1)C(=O)Oc2ccccc2.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3532, Prediction : 14.998563

Neg data
c1ccc(cc1)C(=O)Oc2c[cH:13][cH:12][cH:11][cH:10]2.c1ccc(cc1)C(=O)Oc2ccccc2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7898236, Prediction : 12.566069

OPReactantPairId: 3155, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
C[C+:20]=O.C[C+]=O.CC(C)[c:13]1[cH:12][cH:11][cH:10]cc1.CC(C)c1ccccc1

OrbPairId : 2735, Prediction : 28.027775

Neg data
C[C+:20]=O.C[C+]=O.CC(C)[c:11]1[cH:10]cccc1.CC(C)c1ccccc1

OrbPairId : 5026651, Prediction : 28.710304

OPReactantPairId: 2018, ReactionConditionsId: 2

NumPos: 1, numNeg: 4

Pos data
[H:20][OH2+:21].CC[O:10]C(CC(=O)C)(O)O.CCOC(CC(=O)C)(O)O.[OH3+]

OrbPairId : 2844, Prediction : 7.962637

Neg data
[H:20][OH2+:21].CCOC(CC(=O)C)([OH:10])O.CCOC(CC(=O)C)(O)O.[OH3+]

OrbPairId : 1415871, Prediction : 15.645431
CCO[C:20](CC(=O)C)([OH:10])[OH:21].CCOC(CC(=O)C)(O)O.[OH3+].[OH3+]

OrbPairId : 1413589, Prediction : 15.370042
CCO[C:20]([CH2:21]C(=O)C)([OH:10])O.CCOC(CC(=O)C)(O)O.[OH3+].[OH3+]

OrbPairId : 1413218, Prediction : 9.429076
CC[O:21][C:20](CC(=O)C)([OH:10])O.CCOC(CC(=O)C)(O)O.[OH3+].[OH3+]

OrbPairId : 1412898, Prediction : 15.456301

OPReactantPairId: 2839, ReactionConditionsId: 1

NumPos: 1, numNeg: 4

Pos data
[H:20][OH2+:21].C[C:11](=[CH:10]Br)[OH:12].CC(=CBr)O.[OH3+]

OrbPairId : 2111, Prediction : 3.819678

Neg data
[H:20][OH2+:21].CC(=CBr)[OH:10].CC(=CBr)O.[OH3+]

OrbPairId : 3952515, Prediction : 16.467049
[H:20][O:21]C(=CBr)C.CC(=CBr)[OH:10].[OH3+].[OH3+]

OrbPairId : 3952417, Prediction : 3.871641
C[C:20](=[CH:21]Br)[OH:10].CC(=CBr)O.[OH3+].[OH3+]

OrbPairId : 3951365, Prediction : 8.760226
[CH3:21][C:20](=CBr)[OH:10].CC(=CBr)O.[OH3+].[OH3+]

OrbPairId : 3951116, Prediction : 4.000363

OPReactantPairId: 1919, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].C[C:1](=[NH:10])[OH:2].CC(=N)O.[OH3+]

OrbPairId : 2819, Prediction : 12.220110

Neg data
[H:20][OH2+:21].CC(=N)[OH:10].CC(=N)O.[OH3+]

OrbPairId : 1110943, Prediction : 16.148257

OPReactantPairId: 2036, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].C1CCC2(C(C1)CCC[NH:10]2)O.C1CCC2(C(C1)CCCN2)O.[OH3+]

OrbPairId : 2842, Prediction : 6.509567

Neg data
[H:20][OH2+:21].C1CCC2(C(C1)CCCN2)[OH:10].C1CCC2(C(C1)CCCN2)O.[OH3+]

OrbPairId : 2059531, Prediction : 19.233332

OPReactantPairId: 2085, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data
[H:20][OH2+:21].CC[O:10]C(C)(C)O.CCOC(C)(C)O.[OH3+]

OrbPairId : 1273, Prediction : 9.097075

Neg data
[H:20][OH2+:21].CCOC(C)(C)[OH:10].CCOC(C)(C)O.[OH3+]

OrbPairId : 1583514, Prediction : 17.271580
CCO[C:20]([CH3:21])(C)[OH:10].CCOC(C)(C)O.[OH3+].[OH3+]

OrbPairId : 1581178, Prediction : 9.479425
CC[O:21][C:20](C)(C)[OH:10].CCOC(C)(C)O.[OH3+].[OH3+]

OrbPairId : 1580628, Prediction : 14.973074

OPReactantPairId: 2605, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
[CH3:20][Br:21].CBr.[CH2:10]=[CH:11][N:12]1CCCCC1.C=CN1CCCCC1

OrbPairId : 2509, Prediction : 12.033626

Neg data
[CH3:20][Br:21].CBr.C=C[N:10]1CCCCC1.C=CN1CCCCC1

OrbPairId : 3289963, Prediction : 14.638754
[CH3:20][Br:21].CBr.[CH2:10]=[CH:11]N1CCCCC1.C=CN1CCCCC1

OrbPairId : 3215071, Prediction : 13.982701

OPReactantPairId: 3173, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
CC[C+:20]=O.CC[C+]=O.[cH:11]1[cH:10]cccc1.c1ccccc1

OrbPairId : 2760, Prediction : 24.788631

Neg data
CC[C+:20]=O.CC[C+]=O.[cH:10]1[cH:11][cH:12][cH:13]cc1.c1ccccc1

OrbPairId : 5017780, Prediction : 25.234844

OPReactantPairId: 1959, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
[H:20][OH2+:21].[CH2:10]=[CH:11]CBr.C=CCBr.[OH3+]

OrbPairId : 1131, Prediction : 8.938833

Neg data
[CH2:11]=[CH:10][CH2:20][Br:21].C=CCBr.[OH3+].[OH3+]

OrbPairId : 1159012, Prediction : 14.052646
[CH2:10]=[CH:11]CBr.C=C[CH2:20][Br:21].[OH3+].[OH3+]

OrbPairId : 1155200, Prediction : 11.760745

OPReactantPairId: 2585, ReactionConditionsId: 3

NumPos: 1, numNeg: 3

Pos data
c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N.[cH:10]1[cH:11][cH:12][c:13](cc1)O.c1ccc(cc1)O

OrbPairId : 1830, Prediction : 5.732650

Neg data
c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N.c1c[cH:10][c:11](cc1)[OH:12].c1ccc(cc1)O

OrbPairId : 3287648, Prediction : 7.542667
c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N.c1c[cH:10][c:11](cc1)O.c1ccc(cc1)O

OrbPairId : 3169484, Prediction : 7.135981
c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N.[cH:12]1[cH:13]cc([cH:10][cH:11]1)O.c1ccc(cc1)O

OrbPairId : 3119429, Prediction : 5.855163