OPReactantPairId: 2159, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

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

OrbPairId : 2495, Prediction : 26.211066

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

OrbPairId : 1681094, Prediction : 27.636514
[H:20][N:21](C)[C:22](=[O:23])C.CC[O-:10].CC[O-].CC(=O)NC

OrbPairId : 1680473, Prediction : 28.378762
CC[O-:10].CC[O-].C[C:20](=[O:21])NC.CC(=O)NC

OrbPairId : 1680404, Prediction : 26.862081

OPReactantPairId: 2424, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 1651, Prediction : 30.998637

Neg data
CC[NH+:21]=[CH:20]C.CC[NH+]=CC.[OH2:10].O

OrbPairId : 2576102, Prediction : 31.471874

OPReactantPairId: 3391, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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 : 25.466810

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 : 25.570724
[CH2:20]=[CH:21][C:22](=[O:23])N.C=CC(=O)N.C=CC(=O)NC[CH:10]=[C:11](N)[O-:12].C=CC(=O)NCC=C(N)[O-]

OrbPairId : 6516494, Prediction : 26.129559

OPReactantPairId: 2595, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

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

OrbPairId : 1841, Prediction : 31.342344

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

OrbPairId : 3168050, Prediction : 35.413557
[H:20][CH:21](CO)[CH:22]=[O:23].[C-:10]#N.[C-]#N.C(CO)C=O

OrbPairId : 3167776, Prediction : 33.822799

OPReactantPairId: 2525, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
[H:20][CH:21]1CCC[C:3]([CH:22]1[Br:23])([H:2])C.CC1CCCCC1Br.C[O-:10].C[O-]

OrbPairId : 1764, Prediction : 23.062917

Neg data
CC1CCCC[CH:20]1[Br:21].CC1CCCCC1Br.C[O-:10].C[O-]

OrbPairId : 2870288, Prediction : 25.670531

OPReactantPairId: 2313, ReactionConditionsId: 3

NumPos: 2, numNeg: 1

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 : 37.856306
[Li:11][c:10]1ccccc1.[Li]c1ccccc1.CC(=O)CC[C:20](=[O:21])c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 1527, Prediction : 40.136015

Neg data
[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 : 38.969114

OPReactantPairId: 2486, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

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

OrbPairId : 1719, Prediction : 10.595017

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

OrbPairId : 3257593, Prediction : 20.428596
Cc1c[cH:10][c:11](cc1)[OH:12].Cc1ccc(cc1)O.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 3272993, Prediction : 16.018748

OPReactantPairId: 1636, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
CC[OH:10].CCO.C[NH+:23]=[CH:22][CH:21]=[CH2:20].C[NH+]=CC=C

OrbPairId : 788, Prediction : 21.276717

Neg data
[H:20][C:21](=C)[CH:22]=[NH+:23]C.CC[OH:10].CCO.C[NH+]=CC=C

OrbPairId : 390168, Prediction : 21.901948
CC[OH:10].CCO.C[NH+:21]=[CH:20]C=C.C[NH+]=CC=C

OrbPairId : 390046, Prediction : 21.689406

OPReactantPairId: 3451, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 3212, Prediction : 23.223326

Neg data
CC[CH:20]=[O:21].CCC=O.CC[O-:10].CC[O-]

OrbPairId : 6416528, Prediction : 25.290576

OPReactantPairId: 1855, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 1021, Prediction : 23.325062

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

OrbPairId : 934388, Prediction : 25.899632
[H:20][OH2+:21].CC[C:11](=[NH:10])[OH:12].CCC(=N)O.[OH3+]

OrbPairId : 937547, Prediction : 24.729531

OPReactantPairId: 3506, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 3270, Prediction : 21.431958

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

OrbPairId : 6668284, Prediction : 26.146919

OPReactantPairId: 2690, ReactionConditionsId: 3

NumPos: 1, numNeg: 6

Pos data
CC[C:20]#[N:21].CCC#N.CC#[C-:10].CC#[C-]

OrbPairId : 1945, Prediction : 16.647688

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

OrbPairId : 3487005, Prediction : 24.021487
[H:20][CH:21](C)[C:22]#[N:23].CCC#N.CC#[C-:10].CC#[C-]

OrbPairId : 3486837, Prediction : 26.385667
[H:21][CH:20](C)C#N.CCC#N.CC#[C-:10].CC#[C-]

OrbPairId : 3486592, Prediction : 21.568741
C[CH2:20][C:21]#N.CCC#N.CC#[C-:10].CC#[C-]

OrbPairId : 3486460, Prediction : 24.100546
[CH3:21][CH2:20]C#N.CCC#N.CC#[C-:10].CC#[C-]

OrbPairId : 3486341, Prediction : 22.974993
[H:23][CH2:22][CH:21]([H:20])C#N.CCC#N.CC#[C-:10].CC#[C-]

OrbPairId : 3486290, Prediction : 20.837439

OPReactantPairId: 3379, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][CH:21]1CCC[C:22]1=[O:23].CC[O-:10].CC[O-].C1CCC(=O)C1

OrbPairId : 3134, Prediction : 24.890429

Neg data
CC[O-:10].CC[O-].C1CC[C:20](=[O:21])C1.C1CCC(=O)C1

OrbPairId : 6166377, Prediction : 25.788453

OPReactantPairId: 2375, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
[H:20][CH:21]([C:22](=[O:23])c1cccc(c1)Br)C(C)(c2cccc(c2)Br)O.CC[O-:10].CC[O-].CC(CC(=O)c1cccc(c1)Br)(c2cccc(c2)Br)O

OrbPairId : 1596, Prediction : 21.585552

Neg data
CC[O-:10].CC[O-].CC(C[C:20](=[O:21])c1cccc(c1)Br)(c2cccc(c2)Br)O.CC(CC(=O)c1cccc(c1)Br)(c2cccc(c2)Br)O

OrbPairId : 5791838, Prediction : 26.048832

OPReactantPairId: 2747, ReactionConditionsId: 8

NumPos: 1, numNeg: 1

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

OrbPairId : 2010, Prediction : 24.209498

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

OrbPairId : 3676464, Prediction : 27.909708

OPReactantPairId: 1713, ReactionConditionsId: 1

NumPos: 2, numNeg: 2

Pos data
CCC(=O)N[c:13]1cc[cH:10][cH:11][c:12]1Br.CCC(=O)Nc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 867, Prediction : 20.586734
CCC(=O)N[c:13]1[cH:12][cH:11][cH:10]cc1Br.CCC(=O)Nc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 869, Prediction : 22.398751

Neg data
CCC(=O)Nc1[cH:10][cH:11][cH:12][cH:13]c1Br.CCC(=O)Nc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 1184815, Prediction : 20.697825
CCC(=O)Nc1[cH:10][cH:11]ccc1Br.CCC(=O)Nc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 1322352, Prediction : 21.795029

OPReactantPairId: 2650, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 1899, Prediction : 28.925883

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

OrbPairId : 3363307, Prediction : 29.106308

OPReactantPairId: 2547, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
CCO[C:20](CCC(=O)C)([C:21]#N)[O-:10].CCOC(CCC(=O)C)(C#N)[O-]

OrbPairId : 1787, Prediction : 40.905871

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

OrbPairId : 3265995, Prediction : 44.127132

OPReactantPairId: 2227, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 1432, Prediction : 23.381530

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

OrbPairId : 1813335, Prediction : 25.225223

OPReactantPairId: 3225, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 2955, Prediction : 12.967786

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

OrbPairId : 5331228, Prediction : 13.801068
C[C:20](=[NH+:21]O)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 5327379, Prediction : 14.881446

OPReactantPairId: 2332, ReactionConditionsId: 3

NumPos: 1, numNeg: 3

Pos data
[H:20][CH2:21][CH:22]=[CH:23][C:24](=[O:25])C.CC[O-:10].CC[O-].CC=CC(=O)C

OrbPairId : 1545, Prediction : 22.347595

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

OrbPairId : 2109111, Prediction : 24.546810
CC[O-:10].CC[O-].CC=C[C:20](=[O:21])C.CC=CC(=O)C

OrbPairId : 2109018, Prediction : 24.463645
[H:20][CH2:21][CH:22]=[CH:23]C(=O)C.CC[O-:10].CC[O-].CC=CC(=O)C

OrbPairId : 2108229, Prediction : 23.107566

OPReactantPairId: 3198, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
C[C+:20]=O.C[C+]=O.[cH:11]1ccc2c([cH:10]1)cccc2C#N.c1ccc2c(c1)cccc2C#N

OrbPairId : 2875, Prediction : 38.802901

Neg data
C[C+:20]=O.C[C+]=O.c1ccc2[c:11](c1)[cH:10]ccc2C#N.c1ccc2c(c1)cccc2C#N

OrbPairId : 5405498, Prediction : 40.075272

OPReactantPairId: 3038, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

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

OrbPairId : 2547, Prediction : 32.605999

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

OrbPairId : 4535071, Prediction : 32.886363

OPReactantPairId: 2514, ReactionConditionsId: 3

NumPos: 1, numNeg: 4

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

OrbPairId : 1752, Prediction : 10.374811

Neg data
[H:21][CH2:20][O-:10].CN(C)C(=O)CCC(=O)OC.CN(C)C(=O)CCC(=O)OC.C[O-]

OrbPairId : 3150672, Prediction : 12.963500
CN(C)C(=O)CC[C:20](=[O:21])OC.CN(C)C(=O)CCC(=O)OC.C[O-:10].C[O-]

OrbPairId : 3149463, Prediction : 22.465510
[H:20][CH:21](CC(=O)OC)[C:22](=[O:23])N(C)C.CN(C)C(=O)CCC(=O)OC.C[O-:10].C[O-]

OrbPairId : 3148046, Prediction : 13.007011
CN(C)[C:20](=[O:21])CCC(=O)OC.CN(C)C(=O)CCC(=O)OC.C[O-:10].C[O-]

OrbPairId : 3147951, Prediction : 20.998072

OPReactantPairId: 2928, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
C1CCC(CC1)NC(=NC2CCCCC2)O[C:20](=[O:21])CCCC[NH2:10].C1CCC(CC1)NC(=NC2CCCCC2)OC(=O)CCCCN

OrbPairId : 2205, Prediction : 12.806255

Neg data
C1CCC(CC1)NC(=NC2CCCCC2)OC(=O)CCCC[NH2:10].C1CCC(CC1)NC(=NC2CCCCC2)O[C:20](=[O:21])CCCCN

OrbPairId : 7143312, Prediction : 13.768766

OPReactantPairId: 1591, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC[OH:10].CCO.[CH2:20]=[CH:21][C:22](=[OH+:23])N.C=CC(=[OH+])N

OrbPairId : 739, Prediction : 23.128858

Neg data
CC[OH:10].CCO.C=C[C:20](=[OH+:21])N.C=CC(=[OH+])N

OrbPairId : 288736, Prediction : 23.368931

OPReactantPairId: 3477, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
CCC1([CH:20]([O:21]1)C)C.CCC1(C(O1)C)C.[OH-:10].[OH-]

OrbPairId : 3241, Prediction : 30.508386

Neg data
[H:20][C:21]1(C(O1)(C)CC)C.CCC1(C(O1)C)C.[OH-:10].[OH-]

OrbPairId : 6537220, Prediction : 34.345663
CC[C:20]1(C([O:21]1)C)C.CCC1(C(O1)C)C.[OH-:10].[OH-]

OrbPairId : 6535921, Prediction : 30.646122

OPReactantPairId: 2370, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 2398, Prediction : 23.549488

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

OrbPairId : 2284060, Prediction : 25.024622

OPReactantPairId: 3723, ReactionConditionsId: 2

NumPos: 2, numNeg: 3

Pos data
CO[c:13]1[cH:12][cH:11][cH:10]c(c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3526, Prediction : 18.257033
CO[c:11]1[cH:10]ccc(c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3527, Prediction : 28.119114

Neg data
COc1[cH:10][cH:11]cc(c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7576987, Prediction : 26.625140
COc1cc[cH:10][c:11](c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7531122, Prediction : 19.043247
COc1[cH:10][cH:11][cH:12][c:13](c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7535951, Prediction : 27.937849

OPReactantPairId: 2665, ReactionConditionsId: 3

NumPos: 2, numNeg: 1

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

OrbPairId : 1917, Prediction : 25.966352
CC[CH:20](C(C)C)[Br:21].CCC(C(C)C)Br.CC[O-:10].CC[O-]

OrbPairId : 1916, Prediction : 27.263124

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

OrbPairId : 3562781, Prediction : 26.010473

OPReactantPairId: 2643, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
CCC1([CH:20]([O:21]1)C)C.CCC1(C(O1)C)C.CC[O-:10].CC[O-]

OrbPairId : 3128, Prediction : 23.205838

Neg data
CC[C:20]1(C([O:21]1)C)C.CCC1(C(O1)C)C.CC[O-:10].CC[O-]

OrbPairId : 3387209, Prediction : 23.661180
[H:20][C:21]1(C(O1)(C)CC)C.CCC1(C(O1)C)C.CC[O-:10].CC[O-]

OrbPairId : 3388051, Prediction : 24.835391

OPReactantPairId: 2317, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
[H:20][CH:21]([C:22](=[O:23])c1ccc(cc1)I)C(C)(c2ccc(cc2)I)O.CC[O-:10].CC[O-].CC(CC(=O)c1ccc(cc1)I)(c2ccc(cc2)I)O

OrbPairId : 1529, Prediction : 21.435981

Neg data
CC[O-:10].CC[O-].CC(C[C:20](=[O:21])c1ccc(cc1)I)(c2ccc(cc2)I)O.CC(CC(=O)c1ccc(cc1)I)(c2ccc(cc2)I)O

OrbPairId : 2181373, Prediction : 25.892763

OPReactantPairId: 3393, ReactionConditionsId: 1

NumPos: 1, numNeg: 17

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

OrbPairId : 3150, Prediction : 20.649821

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

OrbPairId : 6500941, Prediction : 20.859377
[CH2:20]=[CH:21][C:22](=[O:23])N.C=CC(=O)N.C=CC(=O)NCC[C:11](=[NH:10])[O-:12].C=CC(=O)NCCC(=N)[O-]

OrbPairId : 6500772, Prediction : 23.899175
[CH2:20]=[CH:21][C:22](=O)[NH2:23].C=CC(=O)N.C=CC(=O)NCCC(=N)[O-:10].C=CC(=O)NCCC(=N)[O-]

OrbPairId : 6491673, Prediction : 23.546021
[H:20][NH:21][C:22](=[O:23])C=C.C=CC(=O)N.C=CC(=O)NCCC(=N)[O-:10].C=CC(=O)NCCC(=N)[O-]

OrbPairId : 6491582, Prediction : 29.854382
[CH2:20]=[CH:21][C:22](=[O:23])N.C=CC(=O)N.C=CC(=O)NCCC(=N)[O-:10].C=CC(=O)NCCC(=N)[O-]

OrbPairId : 6491419, Prediction : 28.743047
[H:20][NH:21][C:22](=O)[CH:23]=C.C=CC(=O)N.C=CC(=O)NCCC(=N)[O-:10].C=CC(=O)NCCC(=N)[O-]

OrbPairId : 6491271, Prediction : 21.150130
[CH2:20]=[CH:21]C(=O)N.C=CC(=O)N.C=CC(=O)NCCC(=N)[O-:10].C=CC(=O)NCCC(=N)[O-]

OrbPairId : 6490785, Prediction : 23.182219
[H:20][CH:21]=CC(=O)NCCC(=N)[O-:10].C=CC(=O)N.C=CC(=O)N.C=CC(=O)NCCC(=N)[O-]

OrbPairId : 6489993, Prediction : 21.996275
C=CC(=O)N.C=CC(=O)N.C=CC(=O)NCC[C:20](=[NH:21])[O-:10].C=CC(=O)NCCC(=N)[O-]

OrbPairId : 6489285, Prediction : 27.908479
C=CC(=O)N.C=CC(=O)N.C=CC(=O)NC[CH2:21][C:20](=N)[O-:10].C=CC(=O)NCCC(=N)[O-]

OrbPairId : 6489061, Prediction : 20.746706
C=CC(=O)N.C=CC(=O)N.[CH2:20]=[CH:21][C:22](=O)[NH:23]CCC(=N)[O-:10].C=CC(=O)NCCC(=N)[O-]

OrbPairId : 6485432, Prediction : 21.090368
[H:20][N:21](CCC(=N)[O-:10])[C:22](=[O:23])C=C.C=CC(=O)N.C=CC(=O)N.C=CC(=O)NCCC(=N)[O-]

OrbPairId : 6485247, Prediction : 21.851263
C=CC(=O)N.C=CC(=O)N.[CH2:20]=[CH:21][C:22](=[O:23])NCCC(=N)[O-:10].C=CC(=O)NCCC(=N)[O-]

OrbPairId : 6484912, Prediction : 28.025296
C=CC(=O)N.C=CC(=O)N.[CH2:20]=[CH:21]C(=O)NCCC(=N)[O-:10].C=CC(=O)NCCC(=N)[O-]

OrbPairId : 6483461, Prediction : 22.737681
C=CC(=O)N.C=CC(=O)N.[CH2:20]=[CH:21][C:22](=[O:23])NCC[C:11](=[NH:10])[O-:12].C=CC(=O)NCCC(=N)[O-]

OrbPairId : 6494138, Prediction : 23.158256
[H:20][NH:21]C(=O)C=C.C=CC(=O)N.C=CC(=O)NCCC(=N)[O-:10].C=CC(=O)NCCC(=N)[O-]

OrbPairId : 6492245, Prediction : 29.418214
[H:20][CH:21]=CC(=O)N.C=CC(=O)N.C=CC(=O)NCCC(=N)[O-:10].C=CC(=O)NCCC(=N)[O-]

OrbPairId : 6492095, Prediction : 23.908385

OPReactantPairId: 2111, ReactionConditionsId: 6

NumPos: 1, numNeg: 6

Pos data
c1c[n:23][cH:22][cH:21][c:20]1Cl.c1cnccc1Cl.[NH2-:10].[NH2-]

OrbPairId : 1300, Prediction : 29.188258

Neg data
[H:20][c:21]1cnccc1Cl.c1cnccc1Cl.[NH2-:10].[NH2-]

OrbPairId : 1740602, Prediction : 29.757369
[H:20][c:21]1cncc[c:22]1[Cl:23].c1cnccc1Cl.[NH2-:10].[NH2-]

OrbPairId : 1740300, Prediction : 31.673711
[H:20][c:21]1cnc[cH:23][c:22]1Cl.c1cnccc1Cl.[NH2-:10].[NH2-]

OrbPairId : 1740136, Prediction : 30.800369
c1cnc[cH:20][c:21]1Cl.c1cnccc1Cl.[NH2-:10].[NH2-]

OrbPairId : 1739543, Prediction : 29.530496
[cH:20]1[cH:21][n:22][cH:23]cc1Cl.c1cnccc1Cl.[NH2-:10].[NH2-]

OrbPairId : 1739047, Prediction : 31.100253
[cH:22]1[cH:23]nc[cH:20][c:21]1Cl.c1cnccc1Cl.[NH2-:10].[NH2-]

OrbPairId : 1738153, Prediction : 31.790044

OPReactantPairId: 1544, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 691, Prediction : 29.080066

Neg data
[H:20][Br:21].C[O:10]CC=C.COCC=C.Br

OrbPairId : 162474, Prediction : 32.663804

OPReactantPairId: 2252, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 1459, Prediction : 20.446379

Neg data
CC[O-:10].CC[O-].C[CH:20]=[O:21].CC=O

OrbPairId : 1921881, Prediction : 24.327669

OPReactantPairId: 2730, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 2280, Prediction : 36.193650

Neg data
[H:20][CH:21]([C:22]#[N:23])[N+](=O)[O-].CC[O-:10].CC[O-].C(C#N)[N+](=O)[O-]

OrbPairId : 3670477, Prediction : 36.642068
CC[O-:10].CC[O-].[CH2:20](C#N)[N+:21](=O)[O-].C(C#N)[N+](=O)[O-]

OrbPairId : 3670025, Prediction : 36.980658

OPReactantPairId: 1608, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 757, Prediction : 30.122419

Neg data
CC[CH+:20]OC.CC[CH+]OC.C[O:10]CC=C.COCC=C

OrbPairId : 338172, Prediction : 34.207171

OPReactantPairId: 2664, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 1915, Prediction : 21.226984

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

OrbPairId : 3456750, Prediction : 23.748653

OPReactantPairId: 3479, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
[H:20][C:21](CCCCBr)(C(=O)OCC)[C:22](=[O:23])OCC.CCOC(=O)C(CCCCBr)C(=O)OCC.[OH-:10].[OH-]

OrbPairId : 3243, Prediction : 32.568731

Neg data
[H:20][CH:21](CCC(C(=O)OCC)C(=O)OCC)[CH2:22][Br:23].CCOC(=O)C(CCCCBr)C(=O)OCC.[OH-:10].[OH-]

OrbPairId : 6546783, Prediction : 36.302925
CCOC(=O)C(CCC[CH2:20][Br:21])C(=O)OCC.CCOC(=O)C(CCCCBr)C(=O)OCC.[OH-:10].[OH-]

OrbPairId : 6546685, Prediction : 37.115093

OPReactantPairId: 3108, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 2636, Prediction : 16.086550

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

OrbPairId : 4771061, Prediction : 19.521610

OPReactantPairId: 3036, ReactionConditionsId: 6

NumPos: 2, numNeg: 1

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

OrbPairId : 2541, Prediction : 36.200963
[H-].[H-:10].[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.COC(=O)CC(=O)Cc1ccccc1

OrbPairId : 2539, Prediction : 36.183819

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

OrbPairId : 5350862, Prediction : 36.205619

OPReactantPairId: 2242, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
[H:20][CH2:21][C:22](=[O:23])CCC(=O)OCC.CCOC(=O)CCC(=O)C.C[O-:10].C[O-]

OrbPairId : 2432, Prediction : 20.626878

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

OrbPairId : 1867233, Prediction : 23.455735
CCO[C:20](=[O:21])CCC(=O)C.CCOC(=O)CCC(=O)C.C[O-:10].C[O-]

OrbPairId : 1865308, Prediction : 23.927693

OPReactantPairId: 2991, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data
[H:20][CH2:21][CH+:22]c1ccccc1.CC[OH:10].CCO.C[CH+]c1ccccc1

OrbPairId : 2450, Prediction : 24.688491
CC[OH:10].CCO.C[CH+:20]c1ccccc1.C[CH+]c1ccccc1

OrbPairId : 2451, Prediction : 32.451845

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

OrbPairId : 4478396, Prediction : 25.537863

OPReactantPairId: 1713, ReactionConditionsId: 2

NumPos: 2, numNeg: 2

Pos data
CCC(=O)N[c:13]1cc[cH:10][cH:11][c:12]1Br.CCC(=O)Nc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 2711, Prediction : 21.642466
CCC(=O)N[c:13]1[cH:12][cH:11][cH:10]cc1Br.CCC(=O)Nc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 2712, Prediction : 23.526003

Neg data
CCC(=O)Nc1[cH:10][cH:11]ccc1Br.CCC(=O)Nc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 8958396, Prediction : 22.847889
CCC(=O)Nc1[cH:10][cH:11][cH:12][cH:13]c1Br.CCC(=O)Nc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 8943478, Prediction : 21.758327

OPReactantPairId: 2185, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 1390, Prediction : 23.011594

Neg data
CC[O-:10].CC[O-].C[C:20](=[O:21])Cc1ccccc1.CC(=O)Cc1ccccc1

OrbPairId : 2464899, Prediction : 26.316031

OPReactantPairId: 3010, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
CC1[CH:20]([O:21]1)CCC[O-:10].CC1C(O1)CCC[O-]

OrbPairId : 2501, Prediction : 19.668809

Neg data
C[CH:20]1C([O:21]1)CCC[O-:10].CC1C(O1)CCC[O-]

OrbPairId : 4557773, Prediction : 20.592647

OPReactantPairId: 3392, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
[H:20][NH:21]C(=O)CCNC(=O)C=C.CC[O-:10].CC[O-].C=CC(=O)NCCC(=O)N

OrbPairId : 3149, Prediction : 26.539944

Neg data
[H:20][NH:21][C:22](=[O:23])CCNC(=O)C=C.CC[O-:10].CC[O-].C=CC(=O)NCCC(=O)N

OrbPairId : 6542009, Prediction : 27.664319
CC[O-:10].CC[O-].[CH2:20]=[CH:21][C:22](=[O:23])NCCC(=O)N.C=CC(=O)NCCC(=O)N

OrbPairId : 6540064, Prediction : 27.654451

OPReactantPairId: 3399, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 3156, Prediction : 23.878079

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

OrbPairId : 6242776, Prediction : 25.510683

OPReactantPairId: 2580, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 1826, Prediction : 22.887173

Neg data
CC[O-:10].CC[O-].CC(C)[C:20](=[O:21])Cc1ccccc1.CC(C)C(=O)Cc1ccccc1

OrbPairId : 4247205, Prediction : 25.347725

OPReactantPairId: 3369, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
[H:20][CH2:21][N+](=O)[O-].CC[O-:10].CC[O-].C[N+](=O)[O-]

OrbPairId : 3123, Prediction : 25.928128

Neg data
CC[O-:10].CC[O-].[CH3:20][N+:21](=O)[O-].C[N+](=O)[O-]

OrbPairId : 6126783, Prediction : 30.064529
CC[O-].CC[O-].C[N+](=O)[O-:10].[CH3:20][N+:21](=O)[O-]

OrbPairId : 6119176, Prediction : 26.393123

OPReactantPairId: 2159, ReactionConditionsId: 3

NumPos: 1, numNeg: 3

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

OrbPairId : 1356, Prediction : 23.965889

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

OrbPairId : 1681934, Prediction : 25.413279
[H:20][N:21](C)[C:22](=[O:23])C.CC[O-:10].CC[O-].CC(=O)NC

OrbPairId : 1681394, Prediction : 26.222873
CC[O-:10].CC[O-].C[C:20](=[O:21])NC.CC(=O)NC

OrbPairId : 1681342, Prediction : 25.279782

OPReactantPairId: 2218, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
[H:20][CH:21]1C(CC[C:22]1=[O:23])O.C[O-:10].C[O-].C1CC(=O)CC1O

OrbPairId : 1423, Prediction : 24.237620

Neg data
[H:20][O:21]C1CCC(=O)C1.C[O-:10].C[O-].C1CC(=O)CC1O

OrbPairId : 1800994, Prediction : 25.372270

OPReactantPairId: 2174, ReactionConditionsId: 3

NumPos: 2, numNeg: 3

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

OrbPairId : 1376, Prediction : 21.958661
[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC[O-:10].CC[O-].COC(=O)CC(=O)Cc1ccccc1

OrbPairId : 1375, Prediction : 21.972037

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

OrbPairId : 2303120, Prediction : 22.813547
CC[O-:10].CC[O-].COC(=O)C[C:20](=[O:21])Cc1ccccc1.COC(=O)CC(=O)Cc1ccccc1

OrbPairId : 2303020, Prediction : 23.354656
CC[O-:10].CC[O-].CO[C:20](=[O:21])CC(=O)Cc1ccccc1.COC(=O)CC(=O)Cc1ccccc1

OrbPairId : 2302517, Prediction : 23.473098

OPReactantPairId: 1555, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC[CH+:20][CH:10]=[CH:11]C.CC[CH+]C=CC

OrbPairId : 701, Prediction : 18.240653

Neg data
[H:20][CH:21](C)[CH+:22][CH:10]=[CH:11]C.CC[CH+]C=CC

OrbPairId : 230994, Prediction : 18.502975

OPReactantPairId: 3353, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 3104, Prediction : 27.767749

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

OrbPairId : 6049786, Prediction : 28.754386

OPReactantPairId: 3459, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 3222, Prediction : 27.429406

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

OrbPairId : 6678062, Prediction : 28.707586

OPReactantPairId: 2147, ReactionConditionsId: 1

NumPos: 1, numNeg: 4

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

OrbPairId : 2437, Prediction : 26.270329

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

OrbPairId : 1713449, Prediction : 26.359190
CC[O-:10].CC[O-].CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br

OrbPairId : 1713347, Prediction : 29.357189
[H:20][CH2:21][CH:22](C(=O)C)[Br:23].CC[O-:10].CC[O-].CC(C(=O)C)Br

OrbPairId : 1712794, Prediction : 27.164131
CC[O-:10].CC[O-].C[CH:20](C(=O)C)[Br:21].CC(C(=O)C)Br

OrbPairId : 1712706, Prediction : 28.903090

OPReactantPairId: 3343, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 3091, Prediction : 26.718397

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

OrbPairId : 6008173, Prediction : 27.812727

OPReactantPairId: 2502, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

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 : 11.414734

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

OrbPairId : 3303535, Prediction : 22.944161
Cc1c[cH:10][c:11](cc1)[NH2:12].Cc1ccc(cc1)N.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 3318769, Prediction : 16.398160

OPReactantPairId: 3404, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data
[H:20][C:21](CCCCBr)(C(=O)OCC)[C:22](=[O:23])OCC.CC[O-:10].CC[O-].CCOC(=O)C(CCCCBr)C(=O)OCC

OrbPairId : 3163, Prediction : 22.263956

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

OrbPairId : 6290285, Prediction : 28.674094
CC[O-:10].CC[O-].CCOC(=O)C(CCC[CH2:20][Br:21])C(=O)OCC.CCOC(=O)C(CCCCBr)C(=O)OCC

OrbPairId : 6290205, Prediction : 31.304265
CC[O-:10].CC[O-].CCO[C:20](=[O:21])C(CCCCBr)C(=O)OCC.CCOC(=O)C(CCCCBr)C(=O)OCC

OrbPairId : 6287244, Prediction : 22.844079

OPReactantPairId: 2417, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 1641, Prediction : 21.748245

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

OrbPairId : 2482808, Prediction : 24.690949

OPReactantPairId: 3357, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][CH:21]1CCCC[C:22]1=[O:23].CC[O-:10].CC[O-].C1CCC(=O)CC1

OrbPairId : 3110, Prediction : 23.996487

Neg data
CC[O-:10].CC[O-].C1CC[C:20](=[O:21])CC1.C1CCC(=O)CC1

OrbPairId : 6068027, Prediction : 25.149189

OPReactantPairId: 2624, ReactionConditionsId: 3

NumPos: 1, numNeg: 4

Pos data
CC[O-:10].CC[O-].c1cc[n:21][c:20](c1)Cl.c1ccnc(c1)Cl

OrbPairId : 1872, Prediction : 20.224700

Neg data
CC[O-:10].CC[O-].[cH:21]1[cH:22][cH:23]nc([cH:20]1)Cl.c1ccnc(c1)Cl

OrbPairId : 3281165, Prediction : 22.855042
CC[O-:10].CC[O-].c1[cH:23][cH:22][n:21][c:20](c1)Cl.c1ccnc(c1)Cl

OrbPairId : 3280797, Prediction : 22.600841
[H:20][c:21]1cccn[c:22]1[Cl:23].CC[O-:10].CC[O-].c1ccnc(c1)Cl

OrbPairId : 3280293, Prediction : 23.313868
[H:20][c:21]1ccc[n:23][c:22]1Cl.CC[O-:10].CC[O-].c1ccnc(c1)Cl

OrbPairId : 3280106, Prediction : 23.278957

OPReactantPairId: 2458, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 2407, Prediction : 26.176795

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

OrbPairId : 8874394, Prediction : 26.767959

OPReactantPairId: 2332, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data
[H:20][CH2:21][CH:22]=[CH:23][C:24](=[O:25])C.CC[O-:10].CC[O-].CC=CC(=O)C

OrbPairId : 2556, Prediction : 24.497757

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

OrbPairId : 2105671, Prediction : 26.022880
CC[O-:10].CC[O-].CC=C[C:20](=[O:21])C.CC=CC(=O)C

OrbPairId : 2105593, Prediction : 26.016287
[H:20][CH2:21][CH:22]=[CH:23]C(=O)C.CC[O-:10].CC[O-].CC=CC(=O)C

OrbPairId : 2104840, Prediction : 25.274250

OPReactantPairId: 2189, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
CCOC(=O)C[C:20](=[O:21])C.CCOC(=O)CC(=O)C.C[NH2:10].CN

OrbPairId : 1392, Prediction : 8.002658

Neg data
CCO[C:20](=[O:21])CC(=O)C.CCOC(=O)CC(=O)C.C[NH2:10].CN

OrbPairId : 1729146, Prediction : 8.924520

OPReactantPairId: 2709, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 1964, Prediction : 25.729744

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

OrbPairId : 3536166, Prediction : 26.082339

OPReactantPairId: 2700, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
CC[O-:10].CC[O-].c1cc[c:20]([c:21](c1)[N+](=O)[O-])F.c1ccc(c(c1)[N+](=O)[O-])F

OrbPairId : 1955, Prediction : 21.982141

Neg data
CC[O-:10].CC[O-].[cH:23]1cc[c:20]([c:21]([cH:22]1)[N+](=O)[O-])F.c1ccc(c(c1)[N+](=O)[O-])F

OrbPairId : 3551105, Prediction : 22.926261

OPReactantPairId: 3649, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 3433, Prediction : 27.780319

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

OrbPairId : 7168812, Prediction : 28.324681

OPReactantPairId: 2987, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

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

OrbPairId : 2429, Prediction : 39.941132
[H:20][CH:21](C)[CH+:22]C.CC[CH+]C.CC(C)(C)[OH:10].CC(C)(C)O

OrbPairId : 2427, Prediction : 35.251388

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

OrbPairId : 4357228, Prediction : 37.551365

OPReactantPairId: 2350, ReactionConditionsId: 3

NumPos: 2, numNeg: 1

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

OrbPairId : 1565, Prediction : 22.140579
[H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].CC[O-].CCOC(=O)CC(=O)C

OrbPairId : 1564, Prediction : 22.136475

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

OrbPairId : 2188495, Prediction : 23.512800

OPReactantPairId: 2679, ReactionConditionsId: 3

NumPos: 1, numNeg: 17

Pos data
[H:20][CH2:21][C:22](=[O:23])c1ccccc1Cl.CC[O-:10].CC[O-].CC(=O)c1ccccc1Cl

OrbPairId : 1934, Prediction : 15.146248

Neg data
[H:20][c:21]1cccc(c1Cl)C(=O)C.CC[O-:10].CC[O-].CC(=O)c1ccccc1Cl

OrbPairId : 3472254, Prediction : 19.098639
CC[O-:10].CC[O-].CC(=O)c1cccc[c:21]1[Cl:20].CC(=O)c1ccccc1Cl

OrbPairId : 3472099, Prediction : 17.871679
[H:23][c:22]1ccc[c:20]([c:21]1C(=O)C)Cl.CC[O-:10].CC[O-].CC(=O)c1ccccc1Cl

OrbPairId : 3472024, Prediction : 15.969159
CC[O-:10].CC[O-].CC(=O)[c:21]1[cH:22][cH:23]cc[c:20]1Cl.CC(=O)c1ccccc1Cl

OrbPairId : 3471729, Prediction : 19.057345
[H:23][c:22]1[cH:21][cH:20]c(c(c1)C(=O)C)Cl.CC[O-:10].CC[O-].CC(=O)c1ccccc1Cl

OrbPairId : 3471394, Prediction : 18.535598
CC[O-:10].CC[O-].CC(=O)c1[cH:23][cH:22][cH:21][cH:20]c1Cl.CC(=O)c1ccccc1Cl

OrbPairId : 3471184, Prediction : 22.377931
[H:23][c:22]1ccc[c:20]([c:21]1Cl)C(=O)C.CC[O-:10].CC[O-].CC(=O)c1ccccc1Cl

OrbPairId : 3470155, Prediction : 17.700518
CC[O-:10].CC[O-].CC(=O)[c:20]1cc[cH:23][cH:22][c:21]1Cl.CC(=O)c1ccccc1Cl

OrbPairId : 3470056, Prediction : 21.324579
CC[O-:10].CC[O-].CC(=O)c1cc[cH:21][cH:20]c1Cl.CC(=O)c1ccccc1Cl

OrbPairId : 3469964, Prediction : 18.154497
[H:20][c:21]1cccc([c:22]1[Cl:23])C(=O)C.CC[O-:10].CC[O-].CC(=O)c1ccccc1Cl

OrbPairId : 3469794, Prediction : 23.303805
[H:20][c:21]1ccc[c:23]([c:22]1Cl)C(=O)C.CC[O-:10].CC[O-].CC(=O)c1ccccc1Cl

OrbPairId : 3469594, Prediction : 22.241184
CC[O-:10].CC[O-].CC(=O)[c:21]1cccc[c:20]1Cl.CC(=O)c1ccccc1Cl

OrbPairId : 3469409, Prediction : 15.790521
CC[O-:10].CC[O-].CC(=O)[c:20]1cccc[c:21]1Cl.CC(=O)c1ccccc1Cl

OrbPairId : 3469043, Prediction : 17.259135
CC[O-:10].CC[O-].C[C:22](=[O:23])[c:21]1cccc[c:20]1Cl.CC(=O)c1ccccc1Cl

OrbPairId : 3468507, Prediction : 20.654838
CC[O-:10].CC[O-].C[C:20](=[O:21])c1ccccc1Cl.CC(=O)c1ccccc1Cl

OrbPairId : 3468343, Prediction : 26.988789
[H:21][CH:20](C)[O-:10].CC[O-].CC(=O)c1ccccc1Cl.CC(=O)c1ccccc1Cl

OrbPairId : 3467352, Prediction : 17.183009
[CH3:21][CH2:20][O-:10].CC[O-].CC(=O)c1ccccc1Cl.CC(=O)c1ccccc1Cl

OrbPairId : 3467176, Prediction : 17.031305

OPReactantPairId: 2773, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
C[CH-:10]C#N.C[CH-]C#N.[Br:20][Br:21].BrBr

OrbPairId : 2038, Prediction : 37.123283

Neg data
C[CH-:10][C:11]#N.C[CH-]C#N.[Br:20][Br:21].BrBr

OrbPairId : 3708439, Prediction : 41.151200

OPReactantPairId: 2369, ReactionConditionsId: 3

NumPos: 1, numNeg: 3

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

OrbPairId : 1587, Prediction : 15.091912

Neg data
CC[O-:10].CC[O-].C[C:20](=[O:21])c1cccc(c1)Br.CC(=O)c1cccc(c1)Br

OrbPairId : 2297542, Prediction : 27.034433
[H:21][CH:20](C)[O-:10].CC[O-].CC(=O)c1cccc(c1)Br.CC(=O)c1cccc(c1)Br

OrbPairId : 2296431, Prediction : 17.183009
[CH3:21][CH2:20][O-:10].CC[O-].CC(=O)c1cccc(c1)Br.CC(=O)c1cccc(c1)Br

OrbPairId : 2296244, Prediction : 17.031305

OPReactantPairId: 2208, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 2362, Prediction : 20.704152

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

OrbPairId : 1767546, Prediction : 23.061320
C[C:20](=[O:21])CCC=O.CC(=O)CCC=O.C[O-:10].C[O-]

OrbPairId : 1765803, Prediction : 23.529665

OPReactantPairId: 2360, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 1578, Prediction : 22.266615

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

OrbPairId : 2228062, Prediction : 24.198938

OPReactantPairId: 2291, ReactionConditionsId: 3

NumPos: 2, numNeg: 3

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

OrbPairId : 1504, Prediction : 21.927722
[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10].CC[O-].CCOC(=O)CC(=O)Cc1ccccc1

OrbPairId : 1502, Prediction : 21.936487

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

OrbPairId : 9028202, Prediction : 22.790712
CC[O-:10].CC[O-].CCOC(=O)C[C:20](=[O:21])Cc1ccccc1.CCOC(=O)CC(=O)Cc1ccccc1

OrbPairId : 9028193, Prediction : 23.330468
CC[O-:10].CC[O-].CCO[C:20](=[O:21])CC(=O)Cc1ccccc1.CCOC(=O)CC(=O)Cc1ccccc1

OrbPairId : 9028152, Prediction : 23.378022

OPReactantPairId: 3462, ReactionConditionsId: 1

NumPos: 1, numNeg: 4

Pos data
[H:20][CH2:21][C:22](=[O:23])CCC1CCCCC1=O.CC[O-:10].CC[O-].CC(=O)CCC1CCCCC1=O

OrbPairId : 3225, Prediction : 23.785271

Neg data
[H:20][CH:21]1CCCC([C:22]1=[O:23])CCC(=O)C.CC[O-:10].CC[O-].CC(=O)CCC1CCCCC1=O

OrbPairId : 7103928, Prediction : 23.827753
CC[O-:10].CC[O-].CC(=O)CCC1CCCC[C:20]1=[O:21].CC(=O)CCC1CCCCC1=O

OrbPairId : 7103848, Prediction : 24.493328
[H:20][CH:21](CC1CCCCC1=O)[C:22](=[O:23])C.CC[O-:10].CC[O-].CC(=O)CCC1CCCCC1=O

OrbPairId : 7099402, Prediction : 24.772480
CC[O-:10].CC[O-].C[C:20](=[O:21])CCC1CCCCC1=O.CC(=O)CCC1CCCCC1=O

OrbPairId : 7099250, Prediction : 25.401680

OPReactantPairId: 3455, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 3216, Prediction : 27.471430

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

OrbPairId : 6456852, Prediction : 28.730765

OPReactantPairId: 2037, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data
C[NH+:23]=[CH:22][CH:21]=[CH2:20].C[NH+]=CC=C.[OH2:10].O

OrbPairId : 1219, Prediction : 31.274380

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

OrbPairId : 1458267, Prediction : 32.980332
[H:20][C:21](=C)[CH:22]=[NH+:23]C.C[NH+]=CC=C.[OH2:10].O

OrbPairId : 1457227, Prediction : 31.293937
C[NH+:21]=[CH:20]C=C.C[NH+]=CC=C.[OH2:10].O

OrbPairId : 1457112, Prediction : 33.343535

OPReactantPairId: 3684, ReactionConditionsId: 3

NumPos: 1, numNeg: 3

Pos data
[H:20][O+:21]=C1CCCCC1.c1cc[n:10]cc1.c1ccncc1.C1CCC(=[OH+])CC1

OrbPairId : 3473, Prediction : 11.875399

Neg data
[H:20][O+:21]=C1CCCCC1.c1cc[n:12][cH:11][cH:10]1.c1ccncc1.C1CCC(=[OH+])CC1

OrbPairId : 7403406, Prediction : 13.334952
c1cc[n:12][cH:11][cH:10]1.c1ccncc1.C1CC[C:20](=[OH+:21])CC1.C1CCC(=[OH+])CC1

OrbPairId : 7402000, Prediction : 15.859407
c1cc[n:10]cc1.c1ccncc1.C1CC[C:20](=[OH+:21])CC1.C1CCC(=[OH+])CC1

OrbPairId : 7395276, Prediction : 13.612840

OPReactantPairId: 3487, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 3251, Prediction : 30.987478

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

OrbPairId : 6583381, Prediction : 32.479862

OPReactantPairId: 1978, ReactionConditionsId: 2

NumPos: 2, numNeg: 2

Pos data
C=[C+:20]c1ccccc1.C=[C+]c1ccccc1.C#C[c:13]1[cH:12][cH:11][cH:10]cc1.C#Cc1ccccc1

OrbPairId : 3094, Prediction : 34.763771
C=[C+:20]c1ccccc1.C=[C+]c1ccccc1.C#C[c:11]1[cH:10]cccc1.C#Cc1ccccc1

OrbPairId : 3095, Prediction : 32.333414

Neg data
C=[C+:20]c1ccccc1.C=[C+]c1ccccc1.C#Cc1c[cH:11][cH:10]cc1.C#Cc1ccccc1

OrbPairId : 1647452, Prediction : 32.356306
C=[C+:20]c1ccccc1.C=[C+]c1ccccc1.[CH:10]#[C:11]c1ccccc1.C#Cc1ccccc1

OrbPairId : 1491102, Prediction : 32.525627

OPReactantPairId: 2664, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 2443, Prediction : 23.617442

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

OrbPairId : 3451570, Prediction : 25.210949

OPReactantPairId: 1773, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data
CC[NH2:10].CCN.C[NH+:23]=[CH:22][CH:21]=[CH2:20].C[NH+]=CC=C

OrbPairId : 932, Prediction : 22.929890

Neg data
[H:20][N+:21](=CC=C)C.CC[NH2:10].CCN.C[NH+]=CC=C

OrbPairId : 680466, Prediction : 23.065086
[H:20][C:21](=C)[CH:22]=[NH+:23]C.CC[NH2:10].CCN.C[NH+]=CC=C

OrbPairId : 679960, Prediction : 23.455710
CC[NH2:10].CCN.C[NH+:21]=[CH:20]C=C.C[NH+]=CC=C

OrbPairId : 679900, Prediction : 23.956035

OPReactantPairId: 3501, ReactionConditionsId: 1

NumPos: 1, numNeg: 5

Pos data
c1cc[n:21][c:20](c1)Cl.c1ccnc(c1)Cl.[OH-:10].[OH-]

OrbPairId : 3266, Prediction : 31.419314

Neg data
[H:20][c:21]1cccnc1Cl.c1ccnc(c1)Cl.[OH-:10].[OH-]

OrbPairId : 6629344, Prediction : 31.889065
[cH:21]1[cH:22][cH:23]nc([cH:20]1)Cl.c1ccnc(c1)Cl.[OH-:10].[OH-]

OrbPairId : 6628965, Prediction : 32.378580
c1[cH:23][cH:22][n:21][c:20](c1)Cl.c1ccnc(c1)Cl.[OH-:10].[OH-]

OrbPairId : 6628748, Prediction : 31.922103
[H:20][c:21]1cccn[c:22]1[Cl:23].c1ccnc(c1)Cl.[OH-:10].[OH-]

OrbPairId : 6628455, Prediction : 33.610276
[H:20][c:21]1ccc[n:23][c:22]1Cl.c1ccnc(c1)Cl.[OH-:10].[OH-]

OrbPairId : 6628345, Prediction : 33.919198

OPReactantPairId: 2580, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 2384, Prediction : 25.146935

Neg data
CC[O-:10].CC[O-].CC(C)[C:20](=[O:21])Cc1ccccc1.CC(C)C(=O)Cc1ccccc1

OrbPairId : 4168795, Prediction : 26.819234

OPReactantPairId: 2185, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 2345, Prediction : 25.273392

Neg data
CC[O-:10].CC[O-].C[C:20](=[O:21])Cc1ccccc1.CC(=O)Cc1ccccc1

OrbPairId : 2471109, Prediction : 27.848300

OPReactantPairId: 3127, ReactionConditionsId: 3

NumPos: 1, numNeg: 5

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

OrbPairId : 2655, Prediction : 15.600607

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

OrbPairId : 5059318, Prediction : 20.844365
CC(=O)OC(=O)C.CC(=O)OC(=O)C.C(C(C=NO)[OH:10])O.C(C([CH:20]=[N:21]O)O)O

OrbPairId : 5045849, Prediction : 16.692311
CC(=O)OC(=O)C.CC(=O)OC(=O)C.C([CH:20]([CH:21]=NO)[OH:10])O.C(C(C=NO)O)O

OrbPairId : 5044618, Prediction : 16.381041
C[C:20](=[O:21])OC(=O)C.CC(=O)OC(=O)C.C(C(C=NO)[OH:10])O.C(C(C=NO)O)O

OrbPairId : 5042577, Prediction : 24.320381
C[C:20](=[O:21])OC(=O)C.CC(=O)OC(=O)C.C(C(C=[N:10]O)O)O.C(C(C=NO)O)O

OrbPairId : 4996326, Prediction : 18.879524

OPReactantPairId: 2730, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

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

OrbPairId : 1989, Prediction : 34.412839

Neg data
[H:20][CH:21]([C:22]#[N:23])[N+](=O)[O-].CC[O-:10].CC[O-].C(C#N)[N+](=O)[O-]

OrbPairId : 3672268, Prediction : 34.944106
CC[O-:10].CC[O-].[CH2:20](C#N)[N+:21](=O)[O-].C(C#N)[N+](=O)[O-]

OrbPairId : 3671820, Prediction : 35.815364

OPReactantPairId: 2218, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][CH:21]1C(CC[C:22]1=[O:23])O.C[O-:10].C[O-].C1CC(=O)CC1O

OrbPairId : 2364, Prediction : 26.237447

Neg data
[H:20][O:21]C1CCC(=O)C1.C[O-:10].C[O-].C1CC(=O)CC1O

OrbPairId : 1802305, Prediction : 26.527702

OPReactantPairId: 1744, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC[CH+:20]C=CC.CC[CH+]C=CC.CC[OH:10].CCO

OrbPairId : 901, Prediction : 27.644281

Neg data
[H:20][CH:21](C)[CH+:22]C=CC.CC[CH+]C=CC.CC[OH:10].CCO

OrbPairId : 634691, Prediction : 28.531056

OPReactantPairId: 2521, ReactionConditionsId: 1

NumPos: 2, numNeg: 4

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

OrbPairId : 2358, Prediction : 16.454057
[H:20][C:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.CN(C)C(=O)CCC(=O)C(CC(=O)N(C)C)C(=O)OC.C[O-:10].C[O-]

OrbPairId : 2357, Prediction : 16.359794

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

OrbPairId : 2878097, Prediction : 22.235890
CN(C)C(=O)CCC(=O)C(C[C:20](=[O:21])N(C)C)C(=O)OC.CN(C)C(=O)CCC(=O)C(CC(=O)N(C)C)C(=O)OC.C[O-:10].C[O-]

OrbPairId : 2875717, Prediction : 22.086582
CN(C)C(=O)CC[C:20](=[O:21])C(CC(=O)N(C)C)C(=O)OC.CN(C)C(=O)CCC(=O)C(CC(=O)N(C)C)C(=O)OC.C[O-:10].C[O-]

OrbPairId : 2871992, Prediction : 19.886331
CN(C)[C:20](=[O:21])CCC(=O)C(CC(=O)N(C)C)C(=O)OC.CN(C)C(=O)CCC(=O)C(CC(=O)N(C)C)C(=O)OC.C[O-:10].C[O-]

OrbPairId : 2869420, Prediction : 22.159700

OPReactantPairId: 2624, ReactionConditionsId: 1

NumPos: 1, numNeg: 4

Pos data
CC[O-:10].CC[O-].c1cc[n:21][c:20](c1)Cl.c1ccnc(c1)Cl

OrbPairId : 3143, Prediction : 22.072199

Neg data
CC[O-:10].CC[O-].[cH:21]1[cH:22][cH:23]nc([cH:20]1)Cl.c1ccnc(c1)Cl

OrbPairId : 3280489, Prediction : 24.500167
CC[O-:10].CC[O-].c1[cH:23][cH:22][n:21][c:20](c1)Cl.c1ccnc(c1)Cl

OrbPairId : 3280130, Prediction : 24.430677
[H:20][c:21]1cccn[c:22]1[Cl:23].CC[O-:10].CC[O-].c1ccnc(c1)Cl

OrbPairId : 3279605, Prediction : 25.296457
[H:20][c:21]1ccc[n:23][c:22]1Cl.CC[O-:10].CC[O-].c1ccnc(c1)Cl

OrbPairId : 3279425, Prediction : 25.291798

OPReactantPairId: 2268, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
CCO[C:20](C=C(Cc1ccccc1)O)([O-:10])[O:21]C(=O)c2ccccc2.CCOC(C=C(Cc1ccccc1)O)([O-])OC(=O)c2ccccc2

OrbPairId : 1476, Prediction : 51.070558

Neg data
CC[O:21][C:20](C=C(Cc1ccccc1)O)([O-:10])OC(=O)c2ccccc2.CCOC(C=C(Cc1ccccc1)O)([O-])OC(=O)c2ccccc2

OrbPairId : 4955655, Prediction : 51.310271

OPReactantPairId: 1816, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC1[CH:20]([OH+:21]1)CCC[OH:10].CC1C([OH+]1)CCCO

OrbPairId : 977, Prediction : 25.113491

Neg data
C[CH:20]1C([OH+:21]1)CCC[OH:10].CC1C([OH+]1)CCCO

OrbPairId : 1010586, Prediction : 25.830299

OPReactantPairId: 3170, ReactionConditionsId: 2

NumPos: 2, numNeg: 2

Pos data
C[C+:20]=O.C[C+]=O.CO[c:11]1[cH:10]ccc(c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-]

OrbPairId : 2759, Prediction : 42.628103
C[C+:20]=O.C[C+]=O.CO[c:13]1[cH:12][cH:11][cH:10]c(c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-]

OrbPairId : 2756, Prediction : 33.735786

Neg data
C[C+:20]=O.C[C+]=O.COc1[cH:10][cH:11]cc(c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-]

OrbPairId : 5198504, Prediction : 35.875057
C[C+:20]=O.C[C+]=O.COc1[cH:10][cH:11][cH:12][c:13](c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-]

OrbPairId : 5138931, Prediction : 37.599308

OPReactantPairId: 3197, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

Pos data
C[C+:20]=O.C[C+]=O.C#C[c:13]1[cH:12][cH:11][cH:10]cc1.C#Cc1ccccc1

OrbPairId : 2874, Prediction : 42.140399
C[C+:20]=O.C[C+]=O.C#C[c:11]1[cH:10]cccc1.C#Cc1ccccc1

OrbPairId : 2876, Prediction : 40.065866

Neg data
C[C+:20]=O.C[C+]=O.C#Cc1c[cH:11][cH:10]cc1.C#Cc1ccccc1

OrbPairId : 5306601, Prediction : 40.094117

OPReactantPairId: 2822, ReactionConditionsId: 7

NumPos: 1, numNeg: 2

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

OrbPairId : 2094, Prediction : 42.447657

Neg data
[H:20][CH:21](CCC(C(=O)OCC)C(=O)OCC)[CH2:22][Br:23].CCOC(=O)C(CCCCBr)C(=O)OCC.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 4024937, Prediction : 46.514605
CCOC(=O)C(CCC[CH2:20][Br:21])C(=O)OCC.CCOC(=O)C(CCCCBr)C(=O)OCC.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 4024792, Prediction : 44.055571

OPReactantPairId: 3509, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][CH:21](CCCCC(=O)OCC)[C:22](=[O:23])OCC.CC[O-:10].CC[O-].CCOC(=O)CCCCCC(=O)OCC

OrbPairId : 3274, Prediction : 21.614003

Neg data
CC[O-:10].CC[O-].CCO[C:20](=[O:21])CCCCCC(=O)OCC.CCOC(=O)CCCCCC(=O)OCC

OrbPairId : 6710108, Prediction : 25.873913

OPReactantPairId: 2147, ReactionConditionsId: 3

NumPos: 1, numNeg: 4

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

OrbPairId : 1341, Prediction : 24.036395

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

OrbPairId : 1713946, Prediction : 24.165490
CC[O-:10].CC[O-].CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br

OrbPairId : 1713845, Prediction : 28.030279
[H:20][CH2:21][CH:22](C(=O)C)[Br:23].CC[O-:10].CC[O-].CC(C(=O)C)Br

OrbPairId : 1713281, Prediction : 25.383806
CC[O-:10].CC[O-].C[CH:20](C(=O)C)[Br:21].CC(C(=O)C)Br

OrbPairId : 1713188, Prediction : 27.788260

OPReactantPairId: 2393, ReactionConditionsId: 3

NumPos: 1, numNeg: 3

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

OrbPairId : 1614, Prediction : 25.635144

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

OrbPairId : 2383349, Prediction : 28.674784
CC#[C-:10].CC#[C-].C[C:21]#[C:20]C(=O)C.CC#CC(=O)C

OrbPairId : 2382935, Prediction : 26.422977
CC#[C-:10].CC#[C-].C[C:20]#[C:21]C(=O)C.CC#CC(=O)C

OrbPairId : 2382738, Prediction : 25.746063

OPReactantPairId: 3436, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 3197, Prediction : 28.202371

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

OrbPairId : 6369975, Prediction : 28.761353
CC[O-:10].CC[O-].CC(=O)C(CCC[CH2:20][Br:21])C(=O)C.CC(=O)C(CCCCBr)C(=O)C

OrbPairId : 6369896, Prediction : 31.417282

OPReactantPairId: 3167, ReactionConditionsId: 2

NumPos: 2, numNeg: 3

Pos data
C[CH+:20]C.C[CH+]C.C#C[c:13]1[cH:12][cH:11][cH:10]cc1.C#Cc1ccccc1

OrbPairId : 2752, Prediction : 29.756238
C[CH+:20]C.C[CH+]C.C#C[c:11]1[cH:10]cccc1.C#Cc1ccccc1

OrbPairId : 2753, Prediction : 27.057472

Neg data
C[CH+:20]C.C[CH+]C.C#Cc1c[cH:11][cH:10]cc1.C#Cc1ccccc1

OrbPairId : 5103962, Prediction : 27.091526
C[CH+:20]C.C[CH+]C.[CH:10]#[C:11][c:12]1[cH:13]cccc1.C#Cc1ccccc1

OrbPairId : 5032843, Prediction : 28.038450
C[CH+:20]C.C[CH+]C.[CH:10]#[C:11]c1ccccc1.C#Cc1ccccc1

OrbPairId : 4967171, Prediction : 28.269434

OPReactantPairId: 1454, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data
C[CH+:20]c1ccccc1.C[CH+]c1ccccc1.C=C[c:13]1[cH:12][cH:11][cH:10]cc1.C=Cc1ccccc1

OrbPairId : 585, Prediction : 28.429608
C[CH+:20]c1ccccc1.C[CH+]c1ccccc1.C=C[c:11]1[cH:10]cccc1.C=Cc1ccccc1

OrbPairId : 587, Prediction : 27.876512

Neg data
C[CH+:20]c1ccccc1.C[CH+]c1ccccc1.[CH2:10]=[CH:11]c1ccccc1.C=Cc1ccccc1

OrbPairId : 8968043, Prediction : 29.142240

OPReactantPairId: 2417, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 2313, Prediction : 24.030719

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

OrbPairId : 2482738, Prediction : 26.159624

OPReactantPairId: 2370, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 1589, Prediction : 21.161632

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

OrbPairId : 2269801, Prediction : 23.566937

OPReactantPairId: 1855, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

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

OrbPairId : 2905, Prediction : 24.002983

Neg data
[H:20][OH2+:21].CC[C:11](=[NH:10])[OH:12].CCC(=N)O.[OH3+]

OrbPairId : 905783, Prediction : 25.454581
[H:20][OH2+:21].CCC(=N)[OH:10].CCC(=N)O.[OH3+]

OrbPairId : 904235, Prediction : 26.289808

OPReactantPairId: 2515, ReactionConditionsId: 3

NumPos: 1, numNeg: 4

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

OrbPairId : 1753, Prediction : 11.489111

Neg data
Cc1c[cH:10][c:11](cc1)[N:12](C)C.Cc1ccc(cc1)N(C)C.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 3600225, Prediction : 16.070601
Cc1ccc(cc1)[N:10](C)C.Cc1ccc(cc1)N(C)C.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 3578779, Prediction : 24.436321
Cc1ccc(cc1)[N:10](C)C.Cc1ccc(cc1)N(C)C.c1ccc(cc1)[N+:20]#[N:21].c1ccc(cc1)[N+]#N

OrbPairId : 3578508, Prediction : 11.744697
Cc1ccc(cc1)[N:10](C)C.Cc1ccc(cc1)N(C)C.c1c[cH:23][c:22](cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 3576080, Prediction : 12.062138

OPReactantPairId: 2458, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 1688, Prediction : 23.932877

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

OrbPairId : 2756942, Prediction : 25.187574

OPReactantPairId: 1978, ReactionConditionsId: 1

NumPos: 2, numNeg: 3

Pos data
C=[C+:20]c1ccccc1.C=[C+]c1ccccc1.C#C[c:13]1[cH:12][cH:11][cH:10]cc1.C#Cc1ccccc1

OrbPairId : 1152, Prediction : 33.633736
C=[C+:20]c1ccccc1.C=[C+]c1ccccc1.C#C[c:11]1[cH:10]cccc1.C#Cc1ccccc1

OrbPairId : 1155, Prediction : 31.185367

Neg data
C=[C+:20]c1ccccc1.C=[C+]c1ccccc1.C#Cc1c[cH:11][cH:10]cc1.C#Cc1ccccc1

OrbPairId : 2432147, Prediction : 31.219634
C=[C+:20]c1ccccc1.C=[C+]c1ccccc1.[CH:10]#[C:11][c:12]1[cH:13]cccc1.C#Cc1ccccc1

OrbPairId : 2206666, Prediction : 31.303091
C=[C+:20]c1ccccc1.C=[C+]c1ccccc1.[CH:10]#[C:11]c1ccccc1.C#Cc1ccccc1

OrbPairId : 2011018, Prediction : 31.538387

OPReactantPairId: 3389, ReactionConditionsId: 1

NumPos: 1, numNeg: 16

Pos data
[CH2:20]=[CH:21][C:22](=[O:23])N.C=CC(=O)N.C=C[C:11](=[NH:10])[O-:12].C=CC(=N)[O-]

OrbPairId : 3146, Prediction : 24.285902

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

OrbPairId : 6239378, Prediction : 29.801260
[H:20][NH:21]C(=O)C=C.C=CC(=O)N.C=CC(=N)[O-:10].C=CC(=N)[O-]

OrbPairId : 6237246, Prediction : 32.161582
[H:20][CH:21]=CC(=O)N.C=CC(=O)N.C=CC(=N)[O-:10].C=CC(=N)[O-]

OrbPairId : 6237154, Prediction : 27.876192
[CH2:20]=[CH:21][C:22](=O)[NH2:23].C=CC(=O)N.C=CC(=N)[O-:10].C=CC(=N)[O-]

OrbPairId : 6236849, Prediction : 26.301923
[H:20][NH:21][C:22](=[O:23])C=C.C=CC(=O)N.C=CC(=N)[O-:10].C=CC(=N)[O-]

OrbPairId : 6236791, Prediction : 32.621231
[CH2:20]=[CH:21][C:22](=[O:23])N.C=CC(=O)N.C=CC(=N)[O-:10].C=CC(=N)[O-]

OrbPairId : 6236679, Prediction : 31.584001
[H:20][NH:21][C:22](=O)[CH:23]=C.C=CC(=O)N.C=CC(=N)[O-:10].C=CC(=N)[O-]

OrbPairId : 6236572, Prediction : 25.154148
[CH2:20]=[CH:21]C(=O)N.C=CC(=O)N.C=CC(=N)[O-:10].C=CC(=N)[O-]

OrbPairId : 6236177, Prediction : 26.633316
[H:20][N:21]=C(C=C)[O-:10].C=CC(=O)N.C=CC(=O)N.C=CC(=N)[O-]

OrbPairId : 6236084, Prediction : 25.708560
[H:20][CH:21]=CC(=N)[O-:10].C=CC(=O)N.C=CC(=O)N.C=CC(=N)[O-]

OrbPairId : 6235908, Prediction : 26.623043
C=CC(=O)N.C=CC(=O)N.C=CC(=N)[O-:10].[CH2:20]=[CH:21][C:22](=[NH:23])[O-]

OrbPairId : 6235541, Prediction : 27.355945
C=CC(=O)N.C=CC(=O)N.[CH2:20]=[CH:21][C:22](=[NH:23])[O-:10].C=CC(=N)[O-]

OrbPairId : 6235482, Prediction : 31.517497
C=CC(=O)N.C=CC(=O)N.C=C[C:20](=[NH:21])[O-:10].C=CC(=N)[O-]

OrbPairId : 6235385, Prediction : 31.750568
[H:20][N:21]=[C:22]([CH:23]=C)[O-].C=CC(=O)N.C=CC(=O)N.C=CC(=N)[O-:10]

OrbPairId : 6235343, Prediction : 24.810643
C=CC(=O)N.C=CC(=O)N.C=[CH:21][C:20](=N)[O-:10].C=CC(=N)[O-]

OrbPairId : 6235231, Prediction : 28.327017
C=CC(=O)N.C=CC(=O)N.[CH2:20]=[CH:21]C(=N)[O-:10].C=CC(=N)[O-]

OrbPairId : 6234541, Prediction : 28.175419

OPReactantPairId: 3533, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 3299, Prediction : 24.845892

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

OrbPairId : 6768790, Prediction : 25.447719

OPReactantPairId: 2682, ReactionConditionsId: 3

NumPos: 1, numNeg: 3

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

OrbPairId : 1937, Prediction : 15.167090

Neg data
CC[O-:10].CC[O-].C[C:20](=[O:21])c1ccccc1F.CC(=O)c1ccccc1F

OrbPairId : 3451428, Prediction : 27.082590
[H:21][CH:20](C)[O-:10].CC[O-].CC(=O)c1ccccc1F.CC(=O)c1ccccc1F

OrbPairId : 3451012, Prediction : 17.183009
[CH3:21][CH2:20][O-:10].CC[O-].CC(=O)c1ccccc1F.CC(=O)c1ccccc1F

OrbPairId : 3450936, Prediction : 17.031305

OPReactantPairId: 2350, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

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

OrbPairId : 2344, Prediction : 24.261188
[H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC[O-:10].CC[O-].CCOC(=O)CC(=O)C

OrbPairId : 2342, Prediction : 24.259232

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

OrbPairId : 2187049, Prediction : 25.212493

OPReactantPairId: 2184, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data
[H:20][CH:21](c1ccc(c(c1)F)[N+](=O)[O-])[CH:22](C)[Br:23].CC[O-:10].CC[O-].CC(Cc1ccc(c(c1)F)[N+](=O)[O-])Br

OrbPairId : 1388, Prediction : 24.551588

Neg data
[H:20][CH2:21][CH:22](Cc1ccc(c(c1)F)[N+](=O)[O-])[Br:23].CC[O-:10].CC[O-].CC(Cc1ccc(c(c1)F)[N+](=O)[O-])Br

OrbPairId : 2840571, Prediction : 25.234882
CC[O-:10].CC[O-].C[CH:20](Cc1ccc(c(c1)F)[N+](=O)[O-])[Br:21].CC(Cc1ccc(c(c1)F)[N+](=O)[O-])Br

OrbPairId : 2840454, Prediction : 29.894111

OPReactantPairId: 2291, ReactionConditionsId: 1

NumPos: 2, numNeg: 3

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

OrbPairId : 2390, Prediction : 24.041973
[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10].CC[O-].CCOC(=O)CC(=O)Cc1ccccc1

OrbPairId : 2389, Prediction : 24.053538

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

OrbPairId : 3750891, Prediction : 25.045396
CC[O-:10].CC[O-].CCOC(=O)C[C:20](=[O:21])Cc1ccccc1.CCOC(=O)CC(=O)Cc1ccccc1

OrbPairId : 3750670, Prediction : 24.969069
CC[O-:10].CC[O-].CCO[C:20](=[O:21])CC(=O)Cc1ccccc1.CCOC(=O)CC(=O)Cc1ccccc1

OrbPairId : 3749439, Prediction : 25.071697

OPReactantPairId: 2294, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC[O-:10].CC[O-].c1ccc(cc1)CC(=C[C:20](=[O:21])Cl)O.c1ccc(cc1)CC(=CC(=O)Cl)O

OrbPairId : 2287, Prediction : 32.140576

Neg data
[H:20][O:21]C(=CC(=O)Cl)Cc1ccccc1.CC[O-:10].CC[O-].c1ccc(cc1)CC(=CC(=O)Cl)O

OrbPairId : 3338296, Prediction : 32.640865

OPReactantPairId: 1919, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 1087, Prediction : 23.096308

Neg data
[H:20][OH2+:21].C[C:11](=[NH:10])[OH:12].CC(=N)O.[OH3+]

OrbPairId : 1113444, Prediction : 24.461867
[H:20][OH2+:21].CC(=N)[OH:10].CC(=N)O.[OH3+]

OrbPairId : 1111565, Prediction : 25.720657

OPReactantPairId: 2297, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
CC[O-:10].CC[O-].c1c[c:20]([cH:21][cH:22][c:23]1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 1507, Prediction : 20.210803

Neg data
CC[O-:10].CC[O-].c1c[c:21](ccc1[N+](=O)[O-])[I:20].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2046101, Prediction : 21.044210

OPReactantPairId: 2687, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data
[H:20][CH:21]([C:22](=[O:23])c1ccccc1F)C(C)(c2ccccc2F)O.CC[O-:10].CC[O-].CC(CC(=O)c1ccccc1F)(c2ccccc2F)O

OrbPairId : 1942, Prediction : 21.758806

Neg data
CC[O-:10].CC[O-].CC(C[C:20](=[O:21])c1ccccc1F)(c2ccccc2F)O.CC(CC(=O)c1ccccc1F)(c2ccccc2F)O

OrbPairId : 3587489, Prediction : 26.226036
[H:20][O:21]C(C)(CC(=O)c1ccccc1F)c2ccccc2F.CC[O-:10].CC[O-].CC(CC(=O)c1ccccc1F)(c2ccccc2F)O

OrbPairId : 3601191, Prediction : 23.673121

OPReactantPairId: 2351, ReactionConditionsId: 3

NumPos: 2, numNeg: 1

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

OrbPairId : 1567, Prediction : 24.821244
[H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.CC[O-:10].CC[O-].CC(=O)CC(=O)Cc1ccccc1

OrbPairId : 1566, Prediction : 24.834583

Neg data
CC[O-:10].CC[O-].CC(=O)C[C:20](=[O:21])Cc1ccccc1.CC(=O)CC(=O)Cc1ccccc1

OrbPairId : 2230439, Prediction : 24.859625

OPReactantPairId: 1611, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC[NH:10]CC.CCNCC.C[CH:20]=[N+:21](C)C.CC=[N+](C)C

OrbPairId : 760, Prediction : 24.337825

Neg data
[H:20][CH2:21][CH:22]=[N+:23](C)C.CC[NH:10]CC.CCNCC.CC=[N+](C)C

OrbPairId : 437047, Prediction : 25.698515

OPReactantPairId: 3360, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
[H:20][CH2:21]C#N.CC[O-:10].CC[O-].CC#N

OrbPairId : 3114, Prediction : 27.017296

Neg data
[H:20][CH2:21][C:22]#[N:23].CC[O-:10].CC[O-].CC#N

OrbPairId : 6075934, Prediction : 28.816411
CC[O-:10].CC[O-].[CH3:20][C:21]#N.CC#N

OrbPairId : 6075780, Prediction : 27.388651

OPReactantPairId: 3425, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
[H:20][CH:21](C)[C:22](=[O:23])CCC1(CCCCC1=O)C.CCC(=O)CCC1(CCCCC1=O)C.CC[O-:10].CC[O-]

OrbPairId : 3185, Prediction : 24.316814

Neg data
[H:20][CH:21](CC1(CCCCC1=O)C)[C:22](=[O:23])CC.CCC(=O)CCC1(CCCCC1=O)C.CC[O-:10].CC[O-]

OrbPairId : 7217434, Prediction : 24.934594
CC[C:20](=[O:21])CCC1(CCCCC1=O)C.CCC(=O)CCC1(CCCCC1=O)C.CC[O-:10].CC[O-]

OrbPairId : 7217281, Prediction : 24.878638

OPReactantPairId: 3443, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 3204, Prediction : 23.856858

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

OrbPairId : 6398546, Prediction : 24.872188
CC[O-:10].CC[O-].C[C:20](=[O:21])CCCC(=O)C.CC(=O)CCCC(=O)C

OrbPairId : 6398450, Prediction : 25.474351

OPReactantPairId: 3359, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 3113, Prediction : 21.487215

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

OrbPairId : 6088573, Prediction : 23.617748

OPReactantPairId: 2827, ReactionConditionsId: 7

NumPos: 2, numNeg: 1

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

OrbPairId : 2101, Prediction : 43.964105
[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.COC(=O)CC(=O)Cc1ccccc1

OrbPairId : 2099, Prediction : 43.958815

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

OrbPairId : 5356060, Prediction : 44.355795

OPReactantPairId: 2174, ReactionConditionsId: 1

NumPos: 2, numNeg: 3

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

OrbPairId : 2265, Prediction : 24.073840
[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC[O-:10].CC[O-].COC(=O)CC(=O)Cc1ccccc1

OrbPairId : 2264, Prediction : 24.090281

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

OrbPairId : 3273238, Prediction : 25.069580
CC[O-:10].CC[O-].COC(=O)C[C:20](=[O:21])Cc1ccccc1.COC(=O)CC(=O)Cc1ccccc1

OrbPairId : 3273014, Prediction : 24.994469
CC[O-:10].CC[O-].CO[C:20](=[O:21])CC(=O)Cc1ccccc1.COC(=O)CC(=O)Cc1ccccc1

OrbPairId : 3271799, Prediction : 25.168260

OPReactantPairId: 2269, ReactionConditionsId: 3

NumPos: 1, numNeg: 3

Pos data
CC[O-:10].CC[O-].c1c[n:23][cH:22][cH:21][c:20]1Cl.c1cnccc1Cl

OrbPairId : 1477, Prediction : 22.760142

Neg data
[H:20][c:21]1cncc[c:22]1[Cl:23].CC[O-:10].CC[O-].c1cnccc1Cl

OrbPairId : 2188148, Prediction : 23.420600
CC[O-:10].CC[O-].[cH:20]1[cH:21][n:22][cH:23]cc1Cl.c1cnccc1Cl

OrbPairId : 2186834, Prediction : 24.264307
CC[O-:10].CC[O-].[cH:22]1[cH:23]nc[cH:20][c:21]1Cl.c1cnccc1Cl

OrbPairId : 2185935, Prediction : 24.782574

OPReactantPairId: 3261, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
C[CH+:20]C.C[CH+]C.[cH:11]1ccc2c([cH:10]1)cccc2C#N.c1ccc2c(c1)cccc2C#N

OrbPairId : 2996, Prediction : 29.716035

Neg data
C[CH+:20]C.C[CH+]C.c1ccc2[c:11](c1)[cH:10]ccc2C#N.c1ccc2c(c1)cccc2C#N

OrbPairId : 5642408, Prediction : 31.263315

OPReactantPairId: 2148, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 1342, Prediction : 29.084585

Neg data
CC([C:11](=[CH2:10])[O-:12])Br.C[CH:20](C(=C)[O-])[Br:21]

OrbPairId : 1652014, Prediction : 31.671403

OPReactantPairId: 1454, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

Pos data
C[CH+:20]c1ccccc1.C[CH+]c1ccccc1.C=C[c:13]1[cH:12][cH:11][cH:10]cc1.C=Cc1ccccc1

OrbPairId : 3055, Prediction : 29.610037
C[CH+:20]c1ccccc1.C[CH+]c1ccccc1.C=C[c:11]1[cH:10]cccc1.C=Cc1ccccc1

OrbPairId : 3059, Prediction : 29.070259

Neg data
C[CH+:20]c1ccccc1.C[CH+]c1ccccc1.[CH2:10]=[CH:11]c1ccccc1.C=Cc1ccccc1

OrbPairId : 754259, Prediction : 30.142648

OPReactantPairId: 2663, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 2506, Prediction : 30.209841

Neg data
C[CH2:20][N+:21](=O)[O-].CC[N+](=O)[O-].CC[O-:10].CC[O-]

OrbPairId : 3414089, Prediction : 31.225371

OPReactantPairId: 2521, ReactionConditionsId: 3

NumPos: 2, numNeg: 4

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

OrbPairId : 1760, Prediction : 14.225819
[H:20][C:21](CC(=O)N(C)C)([C:22](=[O:23])CCC(=O)N(C)C)C(=O)OC.CN(C)C(=O)CCC(=O)C(CC(=O)N(C)C)C(=O)OC.C[O-:10].C[O-]

OrbPairId : 1759, Prediction : 14.139698

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

OrbPairId : 2847448, Prediction : 20.577052
CN(C)C(=O)CCC(=O)C(C[C:20](=[O:21])N(C)C)C(=O)OC.CN(C)C(=O)CCC(=O)C(CC(=O)N(C)C)C(=O)OC.C[O-:10].C[O-]

OrbPairId : 2846674, Prediction : 20.698189
CN(C)C(=O)CC[C:20](=[O:21])C(CC(=O)N(C)C)C(=O)OC.CN(C)C(=O)CCC(=O)C(CC(=O)N(C)C)C(=O)OC.C[O-:10].C[O-]

OrbPairId : 2845350, Prediction : 18.392151
CN(C)[C:20](=[O:21])CCC(=O)C(CC(=O)N(C)C)C(=O)OC.CN(C)C(=O)CCC(=O)C(CC(=O)N(C)C)C(=O)OC.C[O-:10].C[O-]

OrbPairId : 2844415, Prediction : 20.769341

OPReactantPairId: 2296, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

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

OrbPairId : 1508, Prediction : 9.608992

Neg data
Cc1ccc(cc1)OC.Cc1ccc(cc1)OC.[cH:10]1[cH:11]cc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 2821332, Prediction : 9.887673
Cc1c[cH:10][c:11](cc1)[O:12]C.Cc1ccc(cc1)OC.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 2650829, Prediction : 14.676698

OPReactantPairId: 2761, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 2025, Prediction : 27.903954

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

OrbPairId : 3947638, Prediction : 28.153343

OPReactantPairId: 2268, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CCO[C:20](C=C(Cc1ccccc1)O)([O-:10])[O:21]C(=O)c2ccccc2.CCOC(C=C(Cc1ccccc1)O)([O-])OC(=O)c2ccccc2

OrbPairId : 2423, Prediction : 53.129310

Neg data
CC[O:21][C:20](C=C(Cc1ccccc1)O)([O-:10])OC(=O)c2ccccc2.CCOC(C=C(Cc1ccccc1)O)([O-])OC(=O)c2ccccc2

OrbPairId : 9049427, Prediction : 53.356224

OPReactantPairId: 3367, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 3121, Prediction : 30.036988

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

OrbPairId : 6191321, Prediction : 31.782893

OPReactantPairId: 3409, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][CH:21](CCCC(=O)OCC)[C:22](=[O:23])OCC.CC[O-:10].CC[O-].CCOC(=O)CCCCC(=O)OCC

OrbPairId : 3169, Prediction : 21.637720

Neg data
CC[O-:10].CC[O-].CCO[C:20](=[O:21])CCCCC(=O)OCC.CCOC(=O)CCCCC(=O)OCC

OrbPairId : 6290691, Prediction : 25.899051

OPReactantPairId: 3626, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
[H:20][CH:21](CCc1cccc(c1)OC)[C:22](=[O:23])CCC2(C(=O)CCC2=O)C.CC[O-:10].CC[O-].CC1(C(=O)CCC1=O)CCC(=O)CCCc2cccc(c2)OC

OrbPairId : 3406, Prediction : 24.493068

Neg data
[H:20][CH:21](CC1(C(=O)CCC1=O)C)[C:22](=[O:23])CCCc2cccc(c2)OC.CC[O-:10].CC[O-].CC1(C(=O)CCC1=O)CCC(=O)CCCc2cccc(c2)OC

OrbPairId : 8303416, Prediction : 24.679340
CC[O-:10].CC[O-].CC1(C(=O)CCC1=O)CC[C:20](=[O:21])CCCc2cccc(c2)OC.CC1(C(=O)CCC1=O)CCC(=O)CCCc2cccc(c2)OC

OrbPairId : 8303402, Prediction : 24.599951

OPReactantPairId: 2095, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 1283, Prediction : 32.825856

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

OrbPairId : 1577952, Prediction : 34.201064
[CH2:20]=[CH:21][C:22](=[OH+:23])N.C=CC(=[OH+])N.[OH2:10].O

OrbPairId : 1577150, Prediction : 33.248793

OPReactantPairId: 2513, ReactionConditionsId: 3

NumPos: 1, numNeg: 5

Pos data
CN(C)[c:13]1[cH:12][cH:11][cH:10]cc1.CN(C)c1ccccc1.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 1751, Prediction : 14.182770

Neg data
CN(C)c1ccc[cH:11][cH:10]1.CN(C)c1ccccc1.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 3418672, Prediction : 15.361063
CN(C)c1c[cH:13][cH:12][cH:11][cH:10]1.CN(C)c1ccccc1.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 3262856, Prediction : 14.596710
CN(C)[c:11]1[cH:10]cccc1.CN(C)c1ccccc1.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 3071151, Prediction : 17.794903
C[N:12](C)[c:11]1[cH:10]cccc1.CN(C)c1ccccc1.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 2936880, Prediction : 19.607687
C[N:10](C)c1ccccc1.CN(C)c1ccccc1.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 2917815, Prediction : 24.436934

OPReactantPairId: 2745, ReactionConditionsId: 3

NumPos: 1, numNeg: 7

Pos data
CC[O-:10].CC[O-].c1cc[c:20]([c:21](c1)[N+](=O)[O-])Cl.c1ccc(c(c1)[N+](=O)[O-])Cl

OrbPairId : 2005, Prediction : 20.355063

Neg data
CC[O-:10].CC[O-].[cH:21]1[cH:22][cH:23]c(c([cH:20]1)[N+](=O)[O-])Cl.c1ccc(c(c1)[N+](=O)[O-])Cl

OrbPairId : 3684334, Prediction : 20.925220
CC[O-:10].CC[O-].c1[cH:23][cH:22][c:21]([c:20](c1)[N+](=O)[O-])Cl.c1ccc(c(c1)[N+](=O)[O-])Cl

OrbPairId : 3683943, Prediction : 21.784739
[H:20][c:21]1cccc([c:22]1[Cl:23])[N+](=O)[O-].CC[O-:10].CC[O-].c1ccc(c(c1)[N+](=O)[O-])Cl

OrbPairId : 3683643, Prediction : 23.124718
[H:20][c:21]1ccc[c:23]([c:22]1Cl)[N+](=O)[O-].CC[O-:10].CC[O-].c1ccc(c(c1)[N+](=O)[O-])Cl

OrbPairId : 3683426, Prediction : 21.487051
[H:20][c:21]1cccc([c:22]1[N+:23](=O)[O-])Cl.CC[O-:10].CC[O-].c1ccc(c(c1)[N+](=O)[O-])Cl

OrbPairId : 3683167, Prediction : 21.960308
CC[O-:10].CC[O-].[cH:23]1cc[c:20]([c:21]([cH:22]1)[N+](=O)[O-])Cl.c1ccc(c(c1)[N+](=O)[O-])Cl

OrbPairId : 3682175, Prediction : 21.653972
CC[O-:10].CC[O-].[cH:22]1[cH:21][cH:20]c(c([cH:23]1)[N+](=O)[O-])Cl.c1ccc(c(c1)[N+](=O)[O-])Cl

OrbPairId : 3681572, Prediction : 22.356798

OPReactantPairId: 3507, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 3271, Prediction : 32.328767

Neg data
CC[CH:20]=[O:21].CCC=O.[OH-:10].[OH-]

OrbPairId : 6662144, Prediction : 32.601495

OPReactantPairId: 2451, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

Pos data
[H:20][CH:21]1CC=CC([CH:22]1[Br:23])C.CC1C=CCCC1Br.[NH2-:10].[NH2-]

OrbPairId : 1680, Prediction : 32.337244

Neg data
[H:20][C:21]1(C=CCC[CH:22]1[Br:23])C.CC1C=CCCC1Br.[NH2-:10].[NH2-]

OrbPairId : 2969873, Prediction : 33.839288
CC1C=CCC[CH:20]1[Br:21].CC1C=CCCC1Br.[NH2-:10].[NH2-]

OrbPairId : 2969741, Prediction : 33.097192

OPReactantPairId: 3117, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 2645, Prediction : 15.914478

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

OrbPairId : 4846459, Prediction : 18.708658

OPReactantPairId: 2360, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 2359, Prediction : 24.579677

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

OrbPairId : 2227456, Prediction : 25.640511

OPReactantPairId: 2122, ReactionConditionsId: 6

NumPos: 1, numNeg: 5

Pos data
c1cc[n:21][c:20](c1)Cl.c1ccnc(c1)Cl.[NH2-:10].[NH2-]

OrbPairId : 1313, Prediction : 29.255729

Neg data
[H:20][c:21]1cccnc1Cl.c1ccnc(c1)Cl.[NH2-:10].[NH2-]

OrbPairId : 1563690, Prediction : 29.662667
[cH:21]1[cH:22][cH:23]nc([cH:20]1)Cl.c1ccnc(c1)Cl.[NH2-:10].[NH2-]

OrbPairId : 1563063, Prediction : 30.468040
c1[cH:23][cH:22][n:21][c:20](c1)Cl.c1ccnc(c1)Cl.[NH2-:10].[NH2-]

OrbPairId : 1562726, Prediction : 29.801342
[H:20][c:21]1cccn[c:22]1[Cl:23].c1ccnc(c1)Cl.[NH2-:10].[NH2-]

OrbPairId : 1562222, Prediction : 31.562707
[H:20][c:21]1ccc[n:23][c:22]1Cl.c1ccnc(c1)Cl.[NH2-:10].[NH2-]

OrbPairId : 1562034, Prediction : 31.809951

OPReactantPairId: 2208, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

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

OrbPairId : 1414, Prediction : 18.427216

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

OrbPairId : 1769423, Prediction : 21.610416
C[C:20](=[O:21])CCC=O.CC(=O)CCC=O.C[O-:10].C[O-]

OrbPairId : 1767671, Prediction : 22.112534

OPReactantPairId: 2227, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 2396, Prediction : 25.713049

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

OrbPairId : 1812557, Prediction : 27.468281

OPReactantPairId: 2683, ReactionConditionsId: 3

NumPos: 1, numNeg: 3

Pos data
[H:20][CH:21]([C:22](=[O:23])c1ccccc1Cl)C(C)(c2ccccc2Cl)O.CC[O-:10].CC[O-].CC(CC(=O)c1ccccc1Cl)(c2ccccc2Cl)O

OrbPairId : 1938, Prediction : 21.711763

Neg data
[H:20][O:21]C(C)(CC(=O)c1ccccc1Cl)c2ccccc2Cl.CC[O-:10].CC[O-].CC(CC(=O)c1ccccc1Cl)(c2ccccc2Cl)O

OrbPairId : 3575109, Prediction : 23.617481
[H:20][c:21]1cccc([c:22]1[Cl:23])C(C)(CC(=O)c2ccccc2Cl)O.CC[O-:10].CC[O-].CC(CC(=O)c1ccccc1Cl)(c2ccccc2Cl)O

OrbPairId : 3569809, Prediction : 21.739913
CC[O-:10].CC[O-].CC(C[C:20](=[O:21])c1ccccc1Cl)(c2ccccc2Cl)O.CC(CC(=O)c1ccccc1Cl)(c2ccccc2Cl)O

OrbPairId : 3561979, Prediction : 26.089428

OPReactantPairId: 2093, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
[H:20][CH2:21][C:22](C)(Br)[Br:23].CC(C)(Br)Br.[NH2-:10].[NH2-]

OrbPairId : 1282, Prediction : 32.424938

Neg data
C[C:20](C)([Br:21])Br.CC(C)(Br)Br.[NH2-:10].[NH2-]

OrbPairId : 1524940, Prediction : 35.610395

OPReactantPairId: 3705, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 3498, Prediction : 23.449876

Neg data
CC[NH:10]CC.CCNCC.CC[NH+:21](CC)[C:20](C)(C)O.CC[NH+](CC)C(C)(C)O

OrbPairId : 7582151, Prediction : 24.176275
CCNCC.CCNCC.CC[NH+:21](CC)[C:20](C)(C)[OH:10].CC[NH+](CC)C(C)(C)O

OrbPairId : 7495784, Prediction : 34.286040

OPReactantPairId: 3387, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 3142, Prediction : 23.971559

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

OrbPairId : 6269816, Prediction : 25.520781

OPReactantPairId: 3388, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 3145, Prediction : 28.112044

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

OrbPairId : 6201429, Prediction : 28.720472

OPReactantPairId: 2148, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 2438, Prediction : 30.414119

Neg data
CC([C:11](=[CH2:10])[O-:12])Br.C[CH:20](C(=C)[O-])[Br:21]

OrbPairId : 1647088, Prediction : 33.007737

OPReactantPairId: 2514, ReactionConditionsId: 1

NumPos: 1, numNeg: 4

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

OrbPairId : 2354, Prediction : 12.756161

Neg data
[H:21][CH2:20][O-:10].CN(C)C(=O)CCC(=O)OC.CN(C)C(=O)CCC(=O)OC.C[O-]

OrbPairId : 3164987, Prediction : 15.317431
CN(C)C(=O)CC[C:20](=[O:21])OC.CN(C)C(=O)CCC(=O)OC.C[O-:10].C[O-]

OrbPairId : 3163692, Prediction : 23.969893
[H:20][CH:21](CC(=O)OC)[C:22](=[O:23])N(C)C.CN(C)C(=O)CCC(=O)OC.C[O-:10].C[O-]

OrbPairId : 3162118, Prediction : 15.477864
CN(C)[C:20](=[O:21])CCC(=O)OC.CN(C)C(=O)CCC(=O)OC.C[O-:10].C[O-]

OrbPairId : 3161998, Prediction : 22.398680

OPReactantPairId: 3725, ReactionConditionsId: 2

NumPos: 2, numNeg: 6

Pos data
C#C[c:11]1[cH:10]cccc1.C#Cc1ccccc1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3531, Prediction : 25.472077
C#C[c:13]1[cH:12][cH:11][cH:10]cc1.C#Cc1ccccc1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3529, Prediction : 28.277456

Neg data
[H:10][C:11]#Cc1ccccc1.C#Cc1ccccc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7558538, Prediction : 26.657027
C#Cc1c[cH:11][cH:10]cc1.C#Cc1ccccc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7499572, Prediction : 25.816995
[CH:10]#[C:11][c:12]1[cH:13]cccc1.C#Cc1ccccc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7447093, Prediction : 30.295785
[CH:10]#[C:11][c:12]1cccc[cH:13]1.C#Cc1ccccc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7437255, Prediction : 26.986247
[CH:11]#[C:10]c1ccccc1.C#Cc1ccccc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7406392, Prediction : 29.374278
[CH:10]#[C:11]c1ccccc1.C#Cc1ccccc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7394093, Prediction : 32.435022

OPReactantPairId: 2331, ReactionConditionsId: 3

NumPos: 1, numNeg: 4

Pos data
[cH:10]1[cH:11][cH:12][c:13](cc1)N.c1ccc(cc1)N.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 1543, Prediction : 13.981554

Neg data
c1c[cH:10][c:11](cc1)[NH2:12].c1ccc(cc1)N.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 2608346, Prediction : 19.431345
c1ccc(cc1)[NH2:10].c1ccc(cc1)N.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 2595332, Prediction : 22.952476
c1ccc([cH:10][cH:11]1)N.c1ccc(cc1)N.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 2427789, Prediction : 14.684899
c1c[cH:10][c:11](cc1)N.c1ccc(cc1)N.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 2269957, Prediction : 16.930239

OPReactantPairId: 2643, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data
CCC1([CH:20]([O:21]1)C)C.CCC1(C(O1)C)C.CC[O-:10].CC[O-]

OrbPairId : 1891, Prediction : 21.266624

Neg data
[H:20][C:21]1(C(O1)(C)CC)C.CCC1(C(O1)C)C.CC[O-:10].CC[O-]

OrbPairId : 3392095, Prediction : 22.137630
CC[C:20]1(C([O:21]1)C)C.CCC1(C(O1)C)C.CC[O-:10].CC[O-]

OrbPairId : 3391130, Prediction : 21.570836

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 : 24.270779

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

OrbPairId : 1839563, Prediction : 29.131842

OPReactantPairId: 3530, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
c1ccc(cc1)CC(=CC(=O)[O:21][C:20](c2ccccc2)(O)[O-:10])O.c1ccc(cc1)CC(=CC(=O)OC(c2ccccc2)(O)[O-])O

OrbPairId : 3296, Prediction : 37.443288

Neg data
c1ccc(cc1)CC(=CC(=O)O[C:20](c2ccccc2)([OH:21])[O-:10])O.c1ccc(cc1)CC(=CC(=O)OC(c2ccccc2)(O)[O-])O

OrbPairId : 8157890, Prediction : 37.843630

OPReactantPairId: 2312, ReactionConditionsId: 3

NumPos: 1, numNeg: 4

Pos data
[H:20][CH2:21][C:22](=[O:23])c1ccc(cc1)I.CC[O-:10].CC[O-].CC(=O)c1ccc(cc1)I

OrbPairId : 1523, Prediction : 15.018539

Neg data
[H:21][CH:20](C)[O-:10].CC[O-].CC(=O)c1ccc(cc1)I.CC(=O)c1ccc(cc1)I

OrbPairId : 2609741, Prediction : 17.183009
[CH3:21][CH2:20][O-:10].CC[O-].CC(=O)c1ccc(cc1)I.CC(=O)c1ccc(cc1)I

OrbPairId : 2609593, Prediction : 17.031305
CC[O-:10].CC[O-].CC(=O)c1cc[c:21](cc1)[I:20].CC(=O)c1ccc(cc1)I

OrbPairId : 2608801, Prediction : 21.075142
CC[O-:10].CC[O-].C[C:20](=[O:21])c1ccc(cc1)I.CC(=O)c1ccc(cc1)I

OrbPairId : 2605481, Prediction : 26.956080

OPReactantPairId: 2252, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 2310, Prediction : 22.699013

Neg data
CC[O-:10].CC[O-].C[CH:20]=[O:21].CC=O

OrbPairId : 1919476, Prediction : 25.832146

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 : 28.591865

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

OrbPairId : 6266710, Prediction : 29.976576

OPReactantPairId: 1919, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

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

OrbPairId : 2819, Prediction : 23.774886

Neg data
[H:20][OH2+:21].C[C:11](=[NH:10])[OH:12].CC(=N)O.[OH3+]

OrbPairId : 1112817, Prediction : 25.187774
[H:20][OH2+:21].CC(=N)[OH:10].CC(=N)O.[OH3+]

OrbPairId : 1110943, Prediction : 26.109033

OPReactantPairId: 3417, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 3178, Prediction : 26.059410

Neg data
[H:20][O:21]C(CC(=O)OCC)c1ccccc1.CC[O-:10].CC[O-].CCOC(=O)CC(c1ccccc1)O

OrbPairId : 7414645, Prediction : 27.437737

OPReactantPairId: 2809, ReactionConditionsId: 7

NumPos: 1, numNeg: 1

Pos data
[H:20][CH:21]1CC=CC([CH:22]1[Br:23])C.CC1C=CCCC1Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 2078, Prediction : 45.686953

Neg data
[H:20][C:21]1(C=CCC[CH:22]1[Br:23])C.CC1C=CCCC1Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 4371541, Prediction : 47.371635

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 : 29.613722

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 : 31.672093

OPReactantPairId: 2663, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 1914, Prediction : 28.502445

Neg data
C[CH2:20][N+:21](=O)[O-].CC[N+](=O)[O-].CC[O-:10].CC[O-]

OrbPairId : 3418896, Prediction : 30.138499

OPReactantPairId: 3147, ReactionConditionsId: 2

NumPos: 2, numNeg: 4

Pos data
CO[c:11]1[cH:10]ccc(c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 2723, Prediction : 22.848194
CO[c:13]1[cH:12][cH:11][cH:10]c(c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 2722, Prediction : 11.113592

Neg data
COc1[cH:10][cH:11]cc(c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 5091851, Prediction : 20.255691
COc1[cH:10][cH:11][cH:12][c:13](c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 5037804, Prediction : 21.943963
COc1cc[cH:10][c:11](c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 5031503, Prediction : 11.683167
COc1cccc(c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[Br:10]Br.[Br:20][Br:21]

OrbPairId : 4874919, Prediction : 13.337126

OPReactantPairId: 3421, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
[H:20][C:21]1(CCCC[C:22]1=[O:23])C.CC[O-:10].CC[O-].CC1CCCCC1=O

OrbPairId : 3181, Prediction : 23.127132

Neg data
[H:20][CH:21]1CCCC([C:22]1=[O:23])C.CC[O-:10].CC[O-].CC1CCCCC1=O

OrbPairId : 6558555, Prediction : 23.934773
CC[O-:10].CC[O-].CC1CCCC[C:20]1=[O:21].CC1CCCCC1=O

OrbPairId : 6558489, Prediction : 24.657830

OPReactantPairId: 3187, ReactionConditionsId: 2

NumPos: 2, numNeg: 2

Pos data
C[CH+:20]C.C[CH+]C.CO[c:11]1[cH:10]ccc(c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-]

OrbPairId : 2846, Prediction : 29.749764
C[CH+:20]C.C[CH+]C.CO[c:13]1[cH:12][cH:11][cH:10]c(c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-]

OrbPairId : 2843, Prediction : 19.983849

Neg data
C[CH+:20]C.C[CH+]C.COc1[cH:10][cH:11]cc(c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-]

OrbPairId : 5387583, Prediction : 26.446807
C[CH+:20]C.C[CH+]C.COc1[cH:10][cH:11][cH:12][c:13](c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-]

OrbPairId : 5321487, Prediction : 28.568233

OPReactantPairId: 2974, ReactionConditionsId: 1

NumPos: 1, numNeg: 14

Pos data
[H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCC=C=[N-].CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.CC(=[N+]1CCCC1)CCC=C=[N-]

OrbPairId : 2293, Prediction : 28.281702

Neg data
[H:20][CH:21](CC=C=[N-])[C:22](=[N+:23]1CCCC1)C.CC(=C)N1CCCC1.CC(=C)N1CCCC1.CC(=[N+]1CCCC1)CC[CH:10]=[C:11]=[N-:12]

OrbPairId : 5391817, Prediction : 35.337274
[H:20][CH:21](C[CH:10]=[C:11]=[N-:12])[C:22](=[N+:23]1CCCC1)C.CC(=C)N1CCCC1.CC(=C)N1CCCC1.CC(=[N+]1CCCC1)CCC=C=[N-]

OrbPairId : 5391705, Prediction : 32.603900
[H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCC=C=[N-].CC(=C)N1CCCC1.CC(=C)N1CCCC1.CC(=[N+]1CCCC1)CC[CH:10]=[C:11]=[N-:12]

OrbPairId : 5391604, Prediction : 36.704508
[H:20][CH2:21][C:22](=[N+:23]1CCCC1)CC[CH:10]=[C:11]=[N-:12].CC(=C)N1CCCC1.CC(=C)N1CCCC1.CC(=[N+]1CCCC1)CCC=C=[N-]

OrbPairId : 5391495, Prediction : 34.463110
CC(=C)N1CCCC1.CC(=C)N1CCCC1.CC(=[N+]1CCCC1)CC[CH:10]=[C:11]=[N-:12].C[C:20](=[N+:21]1CCCC1)CCC=C=[N-]

OrbPairId : 5391397, Prediction : 29.115885
[H:20][CH2:21]C(=[N+]1CCCC1)CCC=C=[N-:10].CC(=C)N1CCCC1.CC(=C)N1CCCC1.CC(=[N+]1CCCC1)CCC=C=[N-]

OrbPairId : 5384817, Prediction : 29.551344
[H:23][CH:22]1CCC[N+:21]1=[C:20](C)CCC=C=[N-:10].CC(=C)N1CCCC1.CC(=C)N1CCCC1.CC(=[N+]1CCCC1)CCC=C=[N-]

OrbPairId : 5377472, Prediction : 28.404090
[H:20][CH:21](CC=C=[N-])[C:22](=[N+:23]1CCCC1)C.CC(=C)N1CCCC1.CC(=C)N1CCCC1.CC(=[N+]1CCCC1)CCC=C=[N-:10]

OrbPairId : 5375468, Prediction : 39.554434
[H:20][CH:21](CC=C=[N-:10])[C:22](=[N+:23]1CCCC1)C.CC(=C)N1CCCC1.CC(=C)N1CCCC1.CC(=[N+]1CCCC1)CCC=C=[N-]

OrbPairId : 5375371, Prediction : 36.610938
[H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCC=C=[N-].CC(=C)N1CCCC1.CC(=C)N1CCCC1.CC(=[N+]1CCCC1)CCC=C=[N-:10]

OrbPairId : 5375288, Prediction : 39.814274
[H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCC=C=[N-:10].CC(=C)N1CCCC1.CC(=C)N1CCCC1.CC(=[N+]1CCCC1)CCC=C=[N-]

OrbPairId : 5375188, Prediction : 37.378009
CC(=C)N1CCCC1.CC(=C)N1CCCC1.CC(=[N+]1CCCC1)CCC=C=[N-:10].C[C:20](=[N+:21]1CCCC1)CCC=C=[N-]

OrbPairId : 5375107, Prediction : 31.761844
CC(=C)N1CCCC1.CC(=C)N1CCCC1.C[C:20](=[N+:21]1CCCC1)CCC=C=[N-:10].CC(=[N+]1CCCC1)CCC=C=[N-]

OrbPairId : 5375027, Prediction : 30.659048
CC(=C)N1CCCC1.CC(=C)N1CCCC1.CC(=[N+]1CCCC1)CCC=C=[N-:10].[CH3:20][C:21](=[N+]1CCCC1)CCC=C=[N-]

OrbPairId : 5374398, Prediction : 30.225519

OPReactantPairId: 2155, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data
CO[c:13]1[cH:12][cH:11][cH:10]cc1.COc1ccccc1.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 1350, Prediction : 13.619776

Neg data
CO[c:11]1[cH:10]cccc1.COc1ccccc1.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 1871042, Prediction : 14.641880
C[O:12][c:11]1[cH:10]cccc1.COc1ccccc1.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 1764075, Prediction : 17.274142

OPReactantPairId: 2242, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data
[H:20][CH2:21][C:22](=[O:23])CCC(=O)OCC.CCOC(=O)CCC(=O)C.C[O-:10].C[O-]

OrbPairId : 1448, Prediction : 18.354243

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

OrbPairId : 1871727, Prediction : 22.042824
CCO[C:20](=[O:21])CCC(=O)C.CCOC(=O)CCC(=O)C.C[O-:10].C[O-]

OrbPairId : 1869758, Prediction : 22.422099

OPReactantPairId: 2585, ReactionConditionsId: 3

NumPos: 1, numNeg: 4

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 : 13.520727

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 : 19.340469
c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N.c1ccc(cc1)[OH:10].c1ccc(cc1)O

OrbPairId : 3281729, Prediction : 20.437030
c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N.c1ccc([cH:10][cH:11]1)O.c1ccc(cc1)O

OrbPairId : 3222387, Prediction : 13.930020
c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N.c1c[cH:10][c:11](cc1)O.c1ccc(cc1)O

OrbPairId : 3169484, Prediction : 15.988070

OPReactantPairId: 2489, ReactionConditionsId: 3

NumPos: 2, numNeg: 1

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

OrbPairId : 1724, Prediction : 27.321089
[H:20][CH2:21][CH:22](c1ccccc1)[Br:23].CC[O-:10].CC[O-].CC(c1ccccc1)Br

OrbPairId : 1725, Prediction : 25.437289

Neg data
CC[O-].CC[O-].C[CH:20](c1ccccc1)[Br:21].CC(c1ccccc1)Br

OrbPairId : 3196399, Prediction : 25.540008