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 : 9.254073

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

OrbPairId : 1681094, Prediction : 10.222318
[H:20][N:21](C)[C:22](=[O:23])C.CC[O-:10].CC[O-].CC(=O)NC

OrbPairId : 1680473, Prediction : 11.933691
CC[O-:10].CC[O-].C[C:20](=[O:21])NC.CC(=O)NC

OrbPairId : 1680404, Prediction : 9.938729

OPReactantPairId: 2343, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

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

OrbPairId : 2348, Prediction : 10.425497
[H:20][CH2:21][C:22](=[O:23])OCC.CC[O-:10].CC[O-].CCOC(=O)C

OrbPairId : 2332, Prediction : 6.228695

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

OrbPairId : 2157955, Prediction : 6.750043

OPReactantPairId: 3391, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

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 : 6.786818

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 : 8.484868
[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 : 8.247443
C=CC(=O)N.C=CC(=O)N.[CH2:20]=[CH:21][C:22](=[O:23])NC[CH:10]=[C:11](N)[O-:12].C=CC(=O)NCC=C(N)[O-]

OrbPairId : 6510173, Prediction : 7.220400

OPReactantPairId: 2588, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
[CH2:10]=[CH:11][N:12]1CCCCC1.C=CN1CCCCC1.c1ccc(cc1)[CH2:20][Br:21].c1ccc(cc1)CBr

OrbPairId : 1834, Prediction : 3.353165

Neg data
C=C[N:10]1CCCCC1.C=CN1CCCCC1.c1ccc(cc1)[CH2:20][Br:21].c1ccc(cc1)CBr

OrbPairId : 3923078, Prediction : 3.457160

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 : 13.750553

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

OrbPairId : 3168050, Prediction : 16.746542
[H:20][CH:21](CO)[CH:22]=[O:23].[C-:10]#N.[C-]#N.C(CO)C=O

OrbPairId : 3167776, Prediction : 15.633792

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 : 8.046720

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

OrbPairId : 2870288, Prediction : 9.801598

OPReactantPairId: 2313, ReactionConditionsId: 3

NumPos: 2, numNeg: 2

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 : 16.715672
[Li:11][c:10]1ccccc1.[Li]c1ccccc1.CC(=O)CC[C:20](=[O:21])c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 1527, Prediction : 18.599884

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 : 18.972539
[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 : 17.316291

OPReactantPairId: 2641, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 2380, Prediction : 12.942754

Neg data
[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])Cl.CC[O-:10].CC[O-].c1ccc(cc1)CC(=O)CC(=O)Cl

OrbPairId : 4359336, Prediction : 13.104704
[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl.CC[O-:10].CC[O-].c1ccc(cc1)CC(=O)CC(=O)Cl

OrbPairId : 4358440, Prediction : 13.093790

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 : -5.058562

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

OrbPairId : 3257593, Prediction : 3.034373
Cc1c[cH:10][c:11](cc1)[OH:12].Cc1ccc(cc1)O.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 3272993, Prediction : -0.717619

OPReactantPairId: 1636, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

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

OrbPairId : 788, Prediction : 4.090824

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

OrbPairId : 391202, Prediction : 5.640010
[H:20][C:21](=C)[CH:22]=[NH+:23]C.CC[OH:10].CCO.C[NH+]=CC=C

OrbPairId : 390168, Prediction : 5.043061
CC[OH:10].CCO.C[NH+:21]=[CH:20]C=C.C[NH+]=CC=C

OrbPairId : 390046, Prediction : 6.085378

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 : 7.761205

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

OrbPairId : 6416528, Prediction : 9.342178

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 : 8.665216

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

OrbPairId : 934388, Prediction : 10.636388
[H:20][OH2+:21].CC[C:11](=[NH:10])[OH:12].CCC(=N)O.[OH3+]

OrbPairId : 937547, Prediction : 9.379584

OPReactantPairId: 3506, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 3270, Prediction : 6.444560

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

OrbPairId : 6668699, Prediction : 6.730298
CC[C:20](=[O:21])OCC.CCC(=O)OCC.CC[O-:10].CC[O-]

OrbPairId : 6668284, Prediction : 10.099426

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 : 3.056275

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

OrbPairId : 3487005, Prediction : 7.185876
[H:20][CH:21](C)[C:22]#[N:23].CCC#N.CC#[C-:10].CC#[C-]

OrbPairId : 3486837, Prediction : 9.685743
[H:21][CH:20](C)C#N.CCC#N.CC#[C-:10].CC#[C-]

OrbPairId : 3486592, Prediction : 4.850478
C[CH2:20][C:21]#N.CCC#N.CC#[C-:10].CC#[C-]

OrbPairId : 3486460, Prediction : 8.232058
[CH3:21][CH2:20]C#N.CCC#N.CC#[C-:10].CC#[C-]

OrbPairId : 3486341, Prediction : 6.462974
[H:23][CH2:22][CH:21]([H:20])C#N.CCC#N.CC#[C-:10].CC#[C-]

OrbPairId : 3486290, Prediction : 4.842573

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 : 9.438522

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

OrbPairId : 6166377, Prediction : 9.797661

OPReactantPairId: 2759, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
[Li:11][CH:10](C)CC.[Li]C(C)CC.CC1[CH2:20][O:21]1.CC1CO1

OrbPairId : 2023, Prediction : 15.996375

Neg data
[Li:11][CH:10](C)CC.[Li]C(C)CC.C[CH:20]1C[O:21]1.CC1CO1

OrbPairId : 3705068, Prediction : 16.067560

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 : 6.621574

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 : 10.239702

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 : 9.055336

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

OrbPairId : 3676464, Prediction : 12.238679

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 : 6.517124
CCC(=O)N[c:13]1[cH:12][cH:11][cH:10]cc1Br.CCC(=O)Nc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 869, Prediction : 7.821192

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 : 6.764458
CCC(=O)Nc1[cH:10][cH:11]ccc1Br.CCC(=O)Nc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 1322352, Prediction : 7.773003

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 : 10.876491

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

OrbPairId : 3363307, Prediction : 10.876650

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 : 20.740022

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

OrbPairId : 3265995, Prediction : 23.868985

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 : 7.327477

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

OrbPairId : 1813335, Prediction : 9.538873

OPReactantPairId: 3225, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

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

OrbPairId : 2955, Prediction : -1.329337

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

OrbPairId : 5331899, Prediction : -1.306524
C[C:20](=[NH+:21]O)C.CC(=[NH+]O)C.N[OH:10].NO

OrbPairId : 5331228, Prediction : 0.373924
C[C:20](=[NH+:21]O)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 5327379, Prediction : 0.715596

OPReactantPairId: 2332, ReactionConditionsId: 3

NumPos: 1, numNeg: 4

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 : 6.538145

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

OrbPairId : 2109305, Prediction : 7.048563
CC[O-:10].CC[O-].C[CH:20]=[CH:21][C:22](=[O:23])C.CC=CC(=O)C

OrbPairId : 2109111, Prediction : 8.818335
CC[O-:10].CC[O-].CC=C[C:20](=[O:21])C.CC=CC(=O)C

OrbPairId : 2109018, Prediction : 8.250166
[H:20][CH2:21][CH:22]=[CH:23]C(=O)C.CC[O-:10].CC[O-].CC=CC(=O)C

OrbPairId : 2108229, Prediction : 7.159928

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 : 19.687672

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

OrbPairId : 5405498, Prediction : 20.848763

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 : 15.197745

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

OrbPairId : 4535071, Prediction : 15.643489

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 : -1.453531

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 : 0.689243
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 : 7.631890
[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 : 0.378262
CN(C)[C:20](=[O:21])CCC(=O)OC.CN(C)C(=O)CCC(=O)OC.C[O-:10].C[O-]

OrbPairId : 3147951, Prediction : 6.294170

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 : -1.626305

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

OrbPairId : 7143312, Prediction : -0.693402

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 : 6.221927

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

OrbPairId : 288736, Prediction : 6.380950

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 : 12.318129

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

OrbPairId : 6537220, Prediction : 15.333842
CC[C:20]1(C([O:21]1)C)C.CCC1(C(O1)C)C.[OH-:10].[OH-]

OrbPairId : 6535921, Prediction : 12.551634

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 : 7.820037

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

OrbPairId : 2284060, Prediction : 8.955112

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 : 4.203797
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 : 12.172231

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 : 11.124850
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 : 4.578438
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 : 11.792524

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 : 6.610890

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 : 6.927908
[H:20][C:21]1(C(O1)(C)CC)C.CCC1(C(O1)C)C.CC[O-:10].CC[O-]

OrbPairId : 3388051, Prediction : 8.476767

OPReactantPairId: 2317, ReactionConditionsId: 3

NumPos: 1, numNeg: 3

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 : 6.515459

Neg data
CC[O-:10].CC[O-].CC(CC(=O)c1ccc(cc1)I)(c2cc[c:21](cc2)[I:20])O.CC(CC(=O)c1ccc(cc1)I)(c2ccc(cc2)I)O

OrbPairId : 2193863, Prediction : 7.356589
CC[O-:10].CC[O-].CC(CC(=O)c1cc[c:21](cc1)[I:20])(c2ccc(cc2)I)O.CC(CC(=O)c1ccc(cc1)I)(c2ccc(cc2)I)O

OrbPairId : 2188101, Prediction : 7.356322
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 : 10.120002

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 : 5.351742

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 : 6.809531
[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 : 8.123899
[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 : 7.347348
[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 : 13.140523
[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 : 12.272988
[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 : 6.172114
[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 : 9.256915
[H:20][N:21](CCC(=N)[O-:10])C(=O)C=C.C=CC(=O)N.C=CC(=O)N.C=CC(=O)NCCC(=N)[O-]

OrbPairId : 6490237, Prediction : 5.452113
[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 : 8.100396
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 : 10.731470
[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 : 7.765791
C=CC(=O)N.C=CC(=O)N.C=CC(=O)NCCC(=N)[O-:10].[CH2:20]=[CH:21][C:22](=[O:23])NCCC(=N)[O-]

OrbPairId : 6485001, Prediction : 7.052407
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 : 11.511259
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 : 8.698042
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 : 7.386622
[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 : 11.800186
[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 : 9.704362

OPReactantPairId: 3618, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 3396, Prediction : 15.663636

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

OrbPairId : 7046587, Prediction : 16.516072
[CH2:20]=[CH:21][C:22](=[O:23])NCCC(=O)N.C=CC(=O)NCCC(=O)N.[OH-:10].[OH-]

OrbPairId : 7044793, Prediction : 16.550008

OPReactantPairId: 2111, ReactionConditionsId: 6

NumPos: 1, numNeg: 4

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

OrbPairId : 1300, Prediction : 11.934850

Neg data
[H:20][c:21]1cncc[c:22]1[Cl:23].c1cnccc1Cl.[NH2-:10].[NH2-]

OrbPairId : 1740300, Prediction : 12.830666
[H:20][c:21]1cnc[cH:23][c:22]1Cl.c1cnccc1Cl.[NH2-:10].[NH2-]

OrbPairId : 1740136, Prediction : 12.605231
[cH:20]1[cH:21][n:22][cH:23]cc1Cl.c1cnccc1Cl.[NH2-:10].[NH2-]

OrbPairId : 1739047, Prediction : 12.826721
[cH:22]1[cH:23]nc[cH:20][c:21]1Cl.c1cnccc1Cl.[NH2-:10].[NH2-]

OrbPairId : 1738153, Prediction : 13.378574

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 : 10.868123

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

OrbPairId : 162474, Prediction : 14.676625

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 : 6.044543

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

OrbPairId : 1921881, Prediction : 8.754451

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 : 17.229148

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 : 18.066708
CC[O-:10].CC[O-].[CH2:20](C#N)[N+:21](=O)[O-].C(C#N)[N+](=O)[O-]

OrbPairId : 3670025, Prediction : 18.179540

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 : 13.136169

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

OrbPairId : 338172, Prediction : 16.266282

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 : 8.693544

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 : 8.973037
CC[C:20](=[O:21])CCC1(CCCCC1=O)C.CCC(=O)CCC1(CCCCC1=O)C.CC[O-:10].CC[O-]

OrbPairId : 7217281, Prediction : 8.866001

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 : 6.411668

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

OrbPairId : 3456750, Prediction : 8.179466

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 : 14.485947

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 : 17.030335
CCOC(=O)C(CCC[CH2:20][Br:21])C(=O)OCC.CCOC(=O)C(CCCCBr)C(=O)OCC.[OH-:10].[OH-]

OrbPairId : 6546685, Prediction : 18.462165

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 : 1.218110

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 : 3.540200

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 : 6.398685

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

OrbPairId : 1867233, Prediction : 7.894622
CCO[C:20](=[O:21])CCC(=O)C.CCOC(=O)CCC(=O)C.C[O-:10].C[O-]

OrbPairId : 1865308, Prediction : 8.553021

OPReactantPairId: 1713, ReactionConditionsId: 2

NumPos: 2, numNeg: 3

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 : 7.259947
CCC(=O)N[c:13]1[cH:12][cH:11][cH:10]cc1Br.CCC(=O)Nc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 2712, Prediction : 8.609336

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

OrbPairId : 8951983, Prediction : 7.429275
CCC(=O)Nc1[cH:10][cH:11]ccc1Br.CCC(=O)Nc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 8958396, Prediction : 8.523567
CCC(=O)Nc1[cH:10][cH:11][cH:12][cH:13]c1Br.CCC(=O)Nc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 8943478, Prediction : 7.505366

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 : 7.970032

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

OrbPairId : 2464899, Prediction : 9.688887

OPReactantPairId: 3010, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

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

OrbPairId : 2501, Prediction : 4.116970

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

OrbPairId : 4562666, Prediction : 4.128855
C[CH:20]1C([O:21]1)CCC[O-:10].CC1C(O1)CCC[O-]

OrbPairId : 4557773, Prediction : 4.984161

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 : 9.356583

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 : 11.028381
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 : 11.327429

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 : 8.436378

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

OrbPairId : 6242776, Prediction : 9.295654

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 : 7.877434

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

OrbPairId : 4247205, Prediction : 8.980811

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 : 10.078900

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

OrbPairId : 6126783, Prediction : 13.137765
CC[O-].CC[O-].C[N+](=O)[O-:10].[CH3:20][N+:21](=O)[O-]

OrbPairId : 6119176, Prediction : 10.436832

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 : 7.869503

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

OrbPairId : 1681934, Prediction : 8.824928
[H:20][N:21](C)[C:22](=[O:23])C.CC[O-:10].CC[O-].CC(=O)NC

OrbPairId : 1681394, Prediction : 10.630927
CC[O-:10].CC[O-].C[C:20](=[O:21])NC.CC(=O)NC

OrbPairId : 1681342, Prediction : 8.990441

OPReactantPairId: 2801, ReactionConditionsId: 7

NumPos: 1, numNeg: 1

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

OrbPairId : 2067, Prediction : 21.470646

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

OrbPairId : 3893796, Prediction : 22.003520

OPReactantPairId: 3616, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 3394, Prediction : 17.166282

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

OrbPairId : 7040063, Prediction : 17.804192

OPReactantPairId: 2588, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[CH2:10]=[CH:11][N:12]1CCCCC1.C=CN1CCCCC1.c1ccc(cc1)[CH2:20][Br:21].c1ccc(cc1)CBr

OrbPairId : 2385, Prediction : 4.530229

Neg data
C=C[N:10]1CCCCC1.C=CN1CCCCC1.c1ccc(cc1)[CH2:20][Br:21].c1ccc(cc1)CBr

OrbPairId : 3420024, Prediction : 4.708197

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 : 11.459233

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

OrbPairId : 6049786, Prediction : 11.904476

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 : 11.301057

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 : 11.863980

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 : 9.868042

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 : 10.237834
CC[O-:10].CC[O-].CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br

OrbPairId : 1713347, Prediction : 12.256413
[H:20][CH2:21][CH:22](C(=O)C)[Br:23].CC[O-:10].CC[O-].CC(C(=O)C)Br

OrbPairId : 1712794, Prediction : 10.200072
CC[O-:10].CC[O-].C[CH:20](C(=O)C)[Br:21].CC(C(=O)C)Br

OrbPairId : 1712706, Prediction : 12.025634

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 : 9.490606

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

OrbPairId : 6008173, Prediction : 11.155710

OPReactantPairId: 2502, ReactionConditionsId: 3

NumPos: 1, numNeg: 3

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 : -5.007179

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

OrbPairId : 3303535, Prediction : 4.715961
Cc1ccc(cc1)[NH2:10].Cc1ccc(cc1)N.c1ccc(cc1)[N+:20]#[N:21].c1ccc(cc1)[N+]#N

OrbPairId : 3303303, Prediction : -4.421895
Cc1c[cH:10][c:11](cc1)[NH2:12].Cc1ccc(cc1)N.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 3318769, Prediction : -1.050222

OPReactantPairId: 3404, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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 : 7.688744

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 : 11.324884
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 : 13.852113

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 : 7.131430

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

OrbPairId : 2482808, Prediction : 8.860145

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 : 8.595537

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

OrbPairId : 6068027, Prediction : 9.172448

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 : 5.627219

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 : 6.478425
CC[O-:10].CC[O-].c1[cH:23][cH:22][n:21][c:20](c1)Cl.c1ccnc(c1)Cl

OrbPairId : 3280797, Prediction : 6.973050
[H:20][c:21]1cccn[c:22]1[Cl:23].CC[O-:10].CC[O-].c1ccnc(c1)Cl

OrbPairId : 3280293, Prediction : 6.724883
[H:20][c:21]1ccc[n:23][c:22]1Cl.CC[O-:10].CC[O-].c1ccnc(c1)Cl

OrbPairId : 3280106, Prediction : 7.352495

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 : 9.227476

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

OrbPairId : 8874394, Prediction : 9.861676

OPReactantPairId: 2332, ReactionConditionsId: 1

NumPos: 1, numNeg: 4

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 : 7.892920

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

OrbPairId : 2105837, Prediction : 8.465210
CC[O-:10].CC[O-].C[CH:20]=[CH:21][C:22](=[O:23])C.CC=CC(=O)C

OrbPairId : 2105671, Prediction : 9.761662
CC[O-:10].CC[O-].CC=C[C:20](=[O:21])C.CC=CC(=O)C

OrbPairId : 2105593, Prediction : 9.233467
[H:20][CH2:21][CH:22]=[CH:23]C(=O)C.CC[O-:10].CC[O-].CC=CC(=O)C

OrbPairId : 2104840, Prediction : 8.523479

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 : -5.095704

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

OrbPairId : 1729146, Prediction : -4.614373

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 : 7.260227

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

OrbPairId : 6088573, Prediction : 8.146769

OPReactantPairId: 2700, ReactionConditionsId: 3

NumPos: 1, numNeg: 3

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 : 5.959078

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

OrbPairId : 3553323, Prediction : 6.206966
[H:20][c:21]1cccc([c:22]1[N+:23](=O)[O-])F.CC[O-:10].CC[O-].c1ccc(c(c1)[N+](=O)[O-])F

OrbPairId : 3552116, Prediction : 6.975333
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 : 7.156828

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 : 10.559189

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

OrbPairId : 7168812, Prediction : 11.040329

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 : 20.301353
[H:20][CH:21](C)[CH+:22]C.CC[CH+]C.CC(C)(C)[OH:10].CC(C)(C)O

OrbPairId : 2427, Prediction : 16.896783

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

OrbPairId : 4357228, Prediction : 19.289475

OPReactantPairId: 2709, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 1964, Prediction : 8.108274

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

OrbPairId : 3598575, Prediction : 8.719295
C(CC[CH:20]=[O:21])CC[O-].C(CCC=O)CC[O-].[OH-:10].[OH-]

OrbPairId : 3536166, Prediction : 10.072183

OPReactantPairId: 2679, ReactionConditionsId: 3

NumPos: 1, numNeg: 15

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

OrbPairId : 1934, Prediction : 2.153009

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

OrbPairId : 3472254, Prediction : 4.693681
CC[O-:10].CC[O-].CC(=O)c1cccc[c:21]1[Cl:20].CC(=O)c1ccccc1Cl

OrbPairId : 3472099, Prediction : 5.188092
CC[O-:10].CC[O-].CC(=O)[c:21]1[cH:22][cH:23]cc[c:20]1Cl.CC(=O)c1ccccc1Cl

OrbPairId : 3471729, Prediction : 4.131015
[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 : 2.642149
CC[O-:10].CC[O-].CC(=O)c1[cH:23][cH:22][cH:21][cH:20]c1Cl.CC(=O)c1ccccc1Cl

OrbPairId : 3471184, Prediction : 6.094306
CC[O-:10].CC[O-].CC(=O)[c:20]1cc[cH:23][cH:22][c:21]1Cl.CC(=O)c1ccccc1Cl

OrbPairId : 3470056, Prediction : 5.257014
CC[O-:10].CC[O-].CC(=O)c1cc[cH:21][cH:20]c1Cl.CC(=O)c1ccccc1Cl

OrbPairId : 3469964, Prediction : 4.170842
[H:20][c:21]1cccc([c:22]1[Cl:23])C(=O)C.CC[O-:10].CC[O-].CC(=O)c1ccccc1Cl

OrbPairId : 3469794, Prediction : 6.711351
[H:20][c:21]1ccc[c:23]([c:22]1Cl)C(=O)C.CC[O-:10].CC[O-].CC(=O)c1ccccc1Cl

OrbPairId : 3469594, Prediction : 6.505415
CC[O-:10].CC[O-].CC(=O)[c:21]1cccc[c:20]1Cl.CC(=O)c1ccccc1Cl

OrbPairId : 3469409, Prediction : 2.257256
CC[O-:10].CC[O-].CC(=O)[c:20]1cccc[c:21]1Cl.CC(=O)c1ccccc1Cl

OrbPairId : 3469043, Prediction : 3.373027
CC[O-:10].CC[O-].C[C:22](=[O:23])[c:21]1cccc[c:20]1Cl.CC(=O)c1ccccc1Cl

OrbPairId : 3468507, Prediction : 5.336008
CC[O-:10].CC[O-].C[C:20](=[O:21])c1ccccc1Cl.CC(=O)c1ccccc1Cl

OrbPairId : 3468343, Prediction : 10.953582
[H:21][CH:20](C)[O-:10].CC[O-].CC(=O)c1ccccc1Cl.CC(=O)c1ccccc1Cl

OrbPairId : 3467352, Prediction : 2.662560
[CH3:21][CH2:20][O-:10].CC[O-].CC(=O)c1ccccc1Cl.CC(=O)c1ccccc1Cl

OrbPairId : 3467176, Prediction : 2.776492

OPReactantPairId: 2243, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 1449, Prediction : -1.543404

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

OrbPairId : 1875507, Prediction : -1.163374

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 : 18.146091

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

OrbPairId : 3708439, Prediction : 23.072911

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 : 2.112637

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

OrbPairId : 2297542, Prediction : 10.989859
[H:21][CH:20](C)[O-:10].CC[O-].CC(=O)c1cccc(c1)Br.CC(=O)c1cccc(c1)Br

OrbPairId : 2296431, Prediction : 2.662560
[CH3:21][CH2:20][O-:10].CC[O-].CC(=O)c1cccc(c1)Br.CC(=O)c1cccc(c1)Br

OrbPairId : 2296244, Prediction : 2.776492

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 : 6.454634

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

OrbPairId : 1767546, Prediction : 7.802319
C[C:20](=[O:21])CCC=O.CC(=O)CCC=O.C[O-:10].C[O-]

OrbPairId : 1765803, Prediction : 7.961323

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 : 7.446780

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

OrbPairId : 2228062, Prediction : 8.539963

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 : 8.369378

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 : 8.472972
CC[O-:10].CC[O-].CC(=O)CCC1CCCC[C:20]1=[O:21].CC(=O)CCC1CCCCC1=O

OrbPairId : 7103848, Prediction : 8.681745
[H:20][CH:21](CC1CCCCC1=O)[C:22](=[O:23])C.CC[O-:10].CC[O-].CC(=O)CCC1CCCCC1=O

OrbPairId : 7099402, Prediction : 9.035348
CC[O-:10].CC[O-].C[C:20](=[O:21])CCC1CCCCC1=O.CC(=O)CCC1CCCCC1=O

OrbPairId : 7099250, Prediction : 9.238371

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 : 11.332047

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 : 11.886008

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 : 12.884334

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

OrbPairId : 1458267, Prediction : 15.139611
[H:20][C:21](=C)[CH:22]=[NH+:23]C.C[NH+]=CC=C.[OH2:10].O

OrbPairId : 1457227, Prediction : 13.316752
C[NH+:21]=[CH:20]C=C.C[NH+]=CC=C.[OH2:10].O

OrbPairId : 1457112, Prediction : 15.530415

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 : -1.389222

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

OrbPairId : 7403406, Prediction : -0.562728
c1cc[n:12][cH:11][cH:10]1.c1ccncc1.C1CC[C:20](=[OH+:21])CC1.C1CCC(=[OH+])CC1

OrbPairId : 7402000, Prediction : 2.367251
c1cc[n:10]cc1.c1ccncc1.C1CC[C:20](=[OH+:21])CC1.C1CCC(=[OH+])CC1

OrbPairId : 7395276, Prediction : 0.469270

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 : 13.185777

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 : 14.772326

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 : 15.653673
C=[C+:20]c1ccccc1.C=[C+]c1ccccc1.C#C[c:11]1[cH:10]cccc1.C#Cc1ccccc1

OrbPairId : 3095, Prediction : 14.248256

Neg data
C=[C+:20]c1ccccc1.C=[C+]c1ccccc1.[CH:10]#[C:11][c:12]1[cH:13]cccc1.C#Cc1ccccc1

OrbPairId : 1566302, Prediction : 14.619046
C=[C+:20]c1ccccc1.C=[C+]c1ccccc1.[CH:10]#[C:11]c1ccccc1.C#Cc1ccccc1

OrbPairId : 1491102, Prediction : 15.025428

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 : 7.872936

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

OrbPairId : 3451570, Prediction : 9.103711

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 : 5.048362

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

OrbPairId : 680466, Prediction : 6.543450
[H:20][C:21](=C)[CH:22]=[NH+:23]C.CC[NH2:10].CCN.C[NH+]=CC=C

OrbPairId : 679960, Prediction : 6.091056
CC[NH2:10].CCN.C[NH+:21]=[CH:20]C=C.C[NH+]=CC=C

OrbPairId : 679900, Prediction : 7.332447

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 : 13.174985

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

OrbPairId : 6629344, Prediction : 13.183478
[cH:21]1[cH:22][cH:23]nc([cH:20]1)Cl.c1ccnc(c1)Cl.[OH-:10].[OH-]

OrbPairId : 6628965, Prediction : 13.245695
c1[cH:23][cH:22][n:21][c:20](c1)Cl.c1ccnc(c1)Cl.[OH-:10].[OH-]

OrbPairId : 6628748, Prediction : 13.667773
[H:20][c:21]1cccn[c:22]1[Cl:23].c1ccnc(c1)Cl.[OH-:10].[OH-]

OrbPairId : 6628455, Prediction : 14.101351
[H:20][c:21]1ccc[n:23][c:22]1Cl.c1ccnc(c1)Cl.[OH-:10].[OH-]

OrbPairId : 6628345, Prediction : 14.798332

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 : 9.284254

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

OrbPairId : 4168795, Prediction : 9.886069

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 : 9.377198

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

OrbPairId : 2471109, Prediction : 10.621462

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 : 0.870092

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 : 4.683654
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 : 2.013179
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 : 1.606001
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 : 7.150819
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 : 3.009566

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 : 16.144728

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 : 17.063482
CC[O-:10].CC[O-].[CH2:20](C#N)[N+:21](=O)[O-].C(C#N)[N+](=O)[O-]

OrbPairId : 3671820, Prediction : 17.414955

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 : 11.192993

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

OrbPairId : 634691, Prediction : 12.035732

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 : 3.620918
[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 : 3.547203

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 : 6.921309
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 : 6.979319
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 : 5.306412
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 : 7.034429

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 : 6.730361

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 : 7.510149
CC[O-:10].CC[O-].c1[cH:23][cH:22][n:21][c:20](c1)Cl.c1ccnc(c1)Cl

OrbPairId : 3280130, Prediction : 8.042938
[H:20][c:21]1cccn[c:22]1[Cl:23].CC[O-:10].CC[O-].c1ccnc(c1)Cl

OrbPairId : 3279605, Prediction : 8.019592
[H:20][c:21]1ccc[n:23][c:22]1Cl.CC[O-:10].CC[O-].c1ccnc(c1)Cl

OrbPairId : 3279425, Prediction : 8.633561

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 : 26.862305

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 : 27.148475

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 : 7.426170

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

OrbPairId : 1010586, Prediction : 8.103515

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 : 13.773590

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

OrbPairId : 2576102, Prediction : 14.262349

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 : 22.843711
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 : 15.483203

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 : 17.493758
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 : 18.427515

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 : 4.844926

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 : 7.169835
CCNCC.CCNCC.CC[NH+:21](CC)[C:20](C)(C)[OH:10].CC[NH+](CC)C(C)(C)O

OrbPairId : 7495784, Prediction : 15.608085

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 : 20.670797

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 : 22.874995
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 : 22.499725

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 : 6.586925

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

OrbPairId : 6710108, Prediction : 9.882702

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 : 8.481205

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 : 8.940765
CC[O-:10].CC[O-].CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br

OrbPairId : 1713845, Prediction : 11.467528
[H:20][CH2:21][CH:22](C(=O)C)[Br:23].CC[O-:10].CC[O-].CC(C(=O)C)Br

OrbPairId : 1713281, Prediction : 9.067051
CC[O-:10].CC[O-].C[CH:20](C(=O)C)[Br:21].CC(C(=O)C)Br

OrbPairId : 1713188, Prediction : 11.360074

OPReactantPairId: 2393, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

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

OrbPairId : 1614, Prediction : 9.297854

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

OrbPairId : 2383349, Prediction : 11.181436
CC#[C-:10].CC#[C-].C[C:21]#[C:20]C(=O)C.CC#CC(=O)C

OrbPairId : 2382935, Prediction : 11.051340

OPReactantPairId: 3436, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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 : 12.533413

Neg data
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 : 13.935882

OPReactantPairId: 3167, ReactionConditionsId: 2

NumPos: 2, numNeg: 2

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 : 12.385771
C[CH+:20]C.C[CH+]C.C#C[c:11]1[cH:10]cccc1.C#Cc1ccccc1

OrbPairId : 2753, Prediction : 10.895061

Neg data
C[CH+:20]C.C[CH+]C.[CH:10]#[C:11][c:12]1[cH:13]cccc1.C#Cc1ccccc1

OrbPairId : 5032843, Prediction : 11.809993
C[CH+:20]C.C[CH+]C.[CH:10]#[C:11]c1ccccc1.C#Cc1ccccc1

OrbPairId : 4967171, Prediction : 12.180119

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 : 10.991862
C[CH+:20]c1ccccc1.C[CH+]c1ccccc1.C=C[c:11]1[cH:10]cccc1.C=Cc1ccccc1

OrbPairId : 587, Prediction : 10.711813

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

OrbPairId : 8968043, Prediction : 12.194774

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 : 8.547624

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

OrbPairId : 2482738, Prediction : 9.765450

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 : 6.359620

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

OrbPairId : 2269801, Prediction : 8.031759

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 : 9.133142

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

OrbPairId : 905783, Prediction : 9.887581
[H:20][OH2+:21].CCC(=N)[OH:10].CCC(=N)O.[OH3+]

OrbPairId : 904235, Prediction : 10.867885

OPReactantPairId: 2515, ReactionConditionsId: 3

NumPos: 1, numNeg: 3

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 : -4.259756

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 : -0.682495
Cc1ccc(cc1)[N:10](C)C.Cc1ccc(cc1)N(C)C.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 3578779, Prediction : 5.974602
Cc1ccc(cc1)[N:10](C)C.Cc1ccc(cc1)N(C)C.c1ccc(cc1)[N+:20]#[N:21].c1ccc(cc1)[N+]#N

OrbPairId : 3578508, Prediction : -3.691402

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 : 7.843319

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

OrbPairId : 2756942, Prediction : 8.913769

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 : 6.603903

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

OrbPairId : 6290691, Prediction : 9.901415

OPReactantPairId: 1978, ReactionConditionsId: 1

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 : 1152, Prediction : 14.848535
C=[C+:20]c1ccccc1.C=[C+]c1ccccc1.C#C[c:11]1[cH:10]cccc1.C#Cc1ccccc1

OrbPairId : 1155, Prediction : 13.431627

Neg data
C=[C+:20]c1ccccc1.C=[C+]c1ccccc1.[CH:10]#[C:11][c:12]1[cH:13]cccc1.C#Cc1ccccc1

OrbPairId : 2206666, Prediction : 13.920858
C=[C+:20]c1ccccc1.C=[C+]c1ccccc1.[CH:10]#[C:11]c1ccccc1.C#Cc1ccccc1

OrbPairId : 2011018, Prediction : 14.313151

OPReactantPairId: 3389, ReactionConditionsId: 1

NumPos: 1, numNeg: 14

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 : 8.358805

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 : 11.664938
[H:20][NH:21]C(=O)C=C.C=CC(=O)N.C=CC(=N)[O-:10].C=CC(=N)[O-]

OrbPairId : 6237246, Prediction : 12.638466
[H:20][CH:21]=CC(=O)N.C=CC(=O)N.C=CC(=N)[O-:10].C=CC(=N)[O-]

OrbPairId : 6237154, Prediction : 11.838810
[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 : 8.844964
[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 : 13.907248
[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 : 13.747815
[CH2:20]=[CH:21]C(=O)N.C=CC(=O)N.C=CC(=N)[O-:10].C=CC(=N)[O-]

OrbPairId : 6236177, Prediction : 11.038395
[H:20][N:21]=C(C=C)[O-:10].C=CC(=O)N.C=CC(=O)N.C=CC(=N)[O-]

OrbPairId : 6236084, Prediction : 8.450952
[H:20][CH:21]=CC(=N)[O-:10].C=CC(=O)N.C=CC(=O)N.C=CC(=N)[O-]

OrbPairId : 6235908, Prediction : 8.897832
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 : 9.591325
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 : 12.117720
C=CC(=O)N.C=CC(=O)N.C=C[C:20](=[NH:21])[O-:10].C=CC(=N)[O-]

OrbPairId : 6235385, Prediction : 12.838925
C=CC(=O)N.C=CC(=O)N.C=[CH:21][C:20](=N)[O-:10].C=CC(=N)[O-]

OrbPairId : 6235231, Prediction : 10.218224
C=CC(=O)N.C=CC(=O)N.[CH2:20]=[CH:21]C(=N)[O-:10].C=CC(=N)[O-]

OrbPairId : 6234541, Prediction : 10.206519

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 : 9.088539

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

OrbPairId : 6768790, Prediction : 9.277416

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 : 2.168227

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

OrbPairId : 3451428, Prediction : 11.036419
[H:21][CH:20](C)[O-:10].CC[O-].CC(=O)c1ccccc1F.CC(=O)c1ccccc1F

OrbPairId : 3451012, Prediction : 2.662560
[CH3:21][CH2:20][O-:10].CC[O-].CC(=O)c1ccccc1F.CC(=O)c1ccccc1F

OrbPairId : 3450936, Prediction : 2.776492

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 : 8.656737

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 : 8.943557
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 : 13.059662

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 : 8.080837

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

OrbPairId : 6558555, Prediction : 8.550368
CC[O-:10].CC[O-].CC1CCCC[C:20]1=[O:21].CC1CCCCC1=O

OrbPairId : 6558489, Prediction : 8.814447

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 : 13.874397

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 : 13.976266

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 : 8.507919

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

OrbPairId : 1113444, Prediction : 9.190404
[H:20][OH2+:21].CC(=N)[OH:10].CC(=N)O.[OH3+]

OrbPairId : 1111565, Prediction : 10.509980

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 : 4.604824

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 : 7.655557

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 : 6.748425

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 : 10.376542
[H:20][O:21]C(C)(CC(=O)c1ccccc1F)c2ccccc2F.CC[O-:10].CC[O-].CC(CC(=O)c1ccccc1F)(c2ccccc2F)O

OrbPairId : 3601191, Prediction : 9.035341

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 : 7.606057

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

OrbPairId : 437047, Prediction : 9.443906

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 : 9.605311

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

OrbPairId : 6075934, Prediction : 11.645500
CC[O-:10].CC[O-].[CH3:20][C:21]#N.CC#N

OrbPairId : 6075780, Prediction : 10.137604

OPReactantPairId: 2831, ReactionConditionsId: 7

NumPos: 1, numNeg: 1

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

OrbPairId : 2103, Prediction : 19.291169

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

OrbPairId : 4031782, Prediction : 19.828489

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 : 8.420831

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 : 9.107023
CC[O-:10].CC[O-].C[C:20](=[O:21])CCCC(=O)C.CC(=O)CCCC(=O)C

OrbPairId : 6398450, Prediction : 9.294289

OPReactantPairId: 2140, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 1333, Prediction : -4.655380

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

OrbPairId : 1594624, Prediction : -4.566609

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 : 6.735303

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

OrbPairId : 2188148, Prediction : 6.794231
CC[O-:10].CC[O-].[cH:20]1[cH:21][n:22][cH:23]cc1Cl.c1cnccc1Cl

OrbPairId : 2186834, Prediction : 7.431417
CC[O-:10].CC[O-].[cH:22]1[cH:23]nc[cH:20][c:21]1Cl.c1cnccc1Cl

OrbPairId : 2185935, Prediction : 7.903724

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 : 12.401653

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

OrbPairId : 5642408, Prediction : 13.715152

OPReactantPairId: 1436, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC1CCCC[C+:20]1C.CC1CCCC[C+]1C.[Br-:10].[Br-]

OrbPairId : 566, Prediction : 22.927525

Neg data
[H:20][C:21]1(CCCC[C+:22]1C)C.CC1CCCC[C+]1C.[Br-:10].[Br-]

OrbPairId : 241976, Prediction : 23.977082

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 : 11.123990

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

OrbPairId : 1652014, Prediction : 13.876577

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 : 11.841301
C[CH+:20]c1ccccc1.C[CH+]c1ccccc1.C=C[c:11]1[cH:10]cccc1.C=Cc1ccccc1

OrbPairId : 3059, Prediction : 11.569422

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

OrbPairId : 754259, Prediction : 12.925648

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 : 13.307468

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

OrbPairId : 3414089, Prediction : 14.009698

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 : 2.166036
[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 : 2.095303

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 : 5.896544
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 : 6.073472
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 : 4.368861
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 : 6.128675

OPReactantPairId: 2296, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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 : -6.063058

Neg data
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 : -1.992289

OPReactantPairId: 2761, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

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 : 11.463237

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

OrbPairId : 3948354, Prediction : 11.504056
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 : 11.898816

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 : 28.176299

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 : 28.451031

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 : 12.636364

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 : 14.287178

OPReactantPairId: 2343, ReactionConditionsId: 3

NumPos: 2, numNeg: 1

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

OrbPairId : 1594, Prediction : 9.467067
[H:20][CH2:21][C:22](=[O:23])OCC.CC[O-:10].CC[O-].CCOC(=O)C

OrbPairId : 1554, Prediction : 4.803441

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

OrbPairId : 2217062, Prediction : 6.063639

OPReactantPairId: 1554, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 700, Prediction : 22.155499

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

OrbPairId : 182174, Prediction : 22.336880

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 : 14.749130

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

OrbPairId : 1577952, Prediction : 15.834581
[CH2:20]=[CH:21][C:22](=[OH+:23])N.C=CC(=[OH+])N.[OH2:10].O

OrbPairId : 1577150, Prediction : 14.840821

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 : -2.722267

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 : -2.060905
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 : -2.230802
CN(C)[c:11]1[cH:10]cccc1.CN(C)c1ccccc1.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 3071151, Prediction : -0.227138
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 : 2.525535
C[N:10](C)c1ccccc1.CN(C)c1ccccc1.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 2917815, Prediction : 5.975279

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 : 4.801116

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 : 6.161991
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 : 5.984470
[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 : 6.565141
[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 : 5.843948
[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 : 6.994836
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 : 6.153103
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 : 6.057303

OPReactantPairId: 3493, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 3257, Prediction : 12.867404

Neg data
c1cncc[c:21]1[Cl:20].c1cnccc1Cl.[OH-:10].[OH-]

OrbPairId : 6605675, Prediction : 12.946279

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 : 14.182649

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

OrbPairId : 6662144, Prediction : 14.844384

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 : 13.933701

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

OrbPairId : 2969873, Prediction : 15.898202
CC1C=CCC[CH:20]1[Br:21].CC1C=CCCC1Br.[NH2-:10].[NH2-]

OrbPairId : 2969741, Prediction : 16.078614

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 : 1.098942

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

OrbPairId : 4846459, Prediction : 3.017537

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 : 8.151065
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 : -0.772670

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 : 6.633783
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 : 7.550935
COc1cc[cH:10][c:11](c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 5031503, Prediction : -0.110188
COc1cccc(c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[Br:10]Br.[Br:20][Br:21]

OrbPairId : 4874919, Prediction : 0.717937

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 : 8.884556

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

OrbPairId : 2227456, Prediction : 9.432431

OPReactantPairId: 2122, ReactionConditionsId: 6

NumPos: 1, numNeg: 4

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

OrbPairId : 1313, Prediction : 11.859178

Neg data
[cH:21]1[cH:22][cH:23]nc([cH:20]1)Cl.c1ccnc(c1)Cl.[NH2-:10].[NH2-]

OrbPairId : 1563063, Prediction : 12.027856
c1[cH:23][cH:22][n:21][c:20](c1)Cl.c1ccnc(c1)Cl.[NH2-:10].[NH2-]

OrbPairId : 1562726, Prediction : 12.413502
[H:20][c:21]1cccn[c:22]1[Cl:23].c1ccnc(c1)Cl.[NH2-:10].[NH2-]

OrbPairId : 1562222, Prediction : 12.755971
[H:20][c:21]1ccc[n:23][c:22]1Cl.c1ccnc(c1)Cl.[NH2-:10].[NH2-]

OrbPairId : 1562034, Prediction : 13.468247

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 : 5.026811

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

OrbPairId : 1769423, Prediction : 6.889124
C[C:20](=[O:21])CCC=O.CC(=O)CCC=O.C[O-:10].C[O-]

OrbPairId : 1767671, Prediction : 7.069314

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 : 8.804731

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

OrbPairId : 1812557, Prediction : 10.905360

OPReactantPairId: 2683, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

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 : 6.714712

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 : 8.992178
CC[O-:10].CC[O-].CC(C[C:20](=[O:21])c1ccccc1Cl)(c2ccccc2Cl)O.CC(CC(=O)c1ccccc1Cl)(c2ccccc2Cl)O

OrbPairId : 3561979, Prediction : 10.265126

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 : 14.303870

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

OrbPairId : 1524940, Prediction : 17.569664

OPReactantPairId: 3381, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][CH:21]([CH:22]=[O:23])C(c1ccccc1)O.CC[O-:10].CC[O-].c1ccc(cc1)C(CC=O)O

OrbPairId : 3137, Prediction : 11.010410

Neg data
[H:20][O:21]C(CC=O)c1ccccc1.CC[O-:10].CC[O-].c1ccc(cc1)C(CC=O)O

OrbPairId : 6876676, Prediction : 11.441976

OPReactantPairId: 3453, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC[CH:20]=[O:21].CCC=O.C[CH:10]=[CH:11][O-:12].CC=C[O-]

OrbPairId : 3214, Prediction : 6.198813

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

OrbPairId : 6453218, Prediction : 6.759890

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 : 7.937935

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

OrbPairId : 6269816, Prediction : 10.060978

OPReactantPairId: 3388, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 3145, Prediction : 10.696569

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

OrbPairId : 6201429, Prediction : 12.148868
CC[O-:10].CC[O-].[CH2:20]=[CH:21][C:22](=[O:23])N.C=CC(=O)N

OrbPairId : 6201333, Prediction : 11.431826

OPReactantPairId: 2148, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 2438, Prediction : 11.895338

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

OrbPairId : 1649693, Prediction : 12.779721
CC([C:11](=[CH2:10])[O-:12])Br.C[CH:20](C(=C)[O-])[Br:21]

OrbPairId : 1647088, Prediction : 14.676141

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 : 0.093184

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 : 2.154803
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 : 8.579189
[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 : 1.959304
CN(C)[C:20](=[O:21])CCC(=O)OC.CN(C)C(=O)CCC(=O)OC.C[O-:10].C[O-]

OrbPairId : 3161998, Prediction : 7.203179

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 : 10.588250
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 : 12.514787

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

OrbPairId : 7558538, Prediction : 10.879147
C#Cc1c[cH:13][cH:12][cH:11][cH:10]1.C#Cc1ccccc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7503465, Prediction : 10.689127
[CH:10]#[C:11][c:12]1[cH:13]cccc1.C#Cc1ccccc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7447093, Prediction : 13.414614
[CH:10]#[C:11][c:12]1cccc[cH:13]1.C#Cc1ccccc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7437255, Prediction : 10.939335
[CH:11]#[C:10]c1ccccc1.C#Cc1ccccc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7406392, Prediction : 13.728507
[CH:10]#[C:11]c1ccccc1.C#Cc1ccccc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7394093, Prediction : 15.324972

OPReactantPairId: 2331, ReactionConditionsId: 3

NumPos: 1, numNeg: 3

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 : -2.912191

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 : 1.963739
c1ccc(cc1)[NH2:10].c1ccc(cc1)N.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 2595332, Prediction : 4.723553
c1c[cH:10][c:11](cc1)N.c1ccc(cc1)N.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 2269957, Prediction : -1.280446

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 : 5.390938

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 : 6.831439
CC[C:20]1(C([O:21]1)C)C.CCC1(C(O1)C)C.CC[O-:10].CC[O-]

OrbPairId : 3391130, Prediction : 5.648763

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 : 7.650810

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

OrbPairId : 1839563, Prediction : 12.625041

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 : 17.334659

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 : 17.707595

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 : 2.059756

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

OrbPairId : 2609741, Prediction : 2.662560
[CH3:21][CH2:20][O-:10].CC[O-].CC(=O)c1ccc(cc1)I.CC(=O)c1ccc(cc1)I

OrbPairId : 2609593, Prediction : 2.776492
CC[O-:10].CC[O-].CC(=O)c1cc[c:21](cc1)[I:20].CC(=O)c1ccc(cc1)I

OrbPairId : 2608801, Prediction : 7.682239
CC[O-:10].CC[O-].C[C:20](=[O:21])c1ccc(cc1)I.CC(=O)c1ccc(cc1)I

OrbPairId : 2605481, Prediction : 10.926394

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 : 7.443683

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

OrbPairId : 1919476, Prediction : 9.681756

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 : 12.214891

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

OrbPairId : 6266710, Prediction : 12.568934

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 : 8.977007

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

OrbPairId : 1112817, Prediction : 9.699647
[H:20][OH2+:21].CC(=N)[OH:10].CC(=N)O.[OH3+]

OrbPairId : 1110943, Prediction : 10.740725

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 : 9.866658

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

OrbPairId : 7414645, Prediction : 11.379904

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 : 21.934617

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 : 24.199543

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 : 12.513930

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 : 14.649153

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 : 12.253273

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

OrbPairId : 3418896, Prediction : 13.307611

OPReactantPairId: 2238, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 1443, Prediction : -1.627912

Neg data
[H:20][O:21][C:22](=[O:23])CCC=O.CN.CN.C(CC(=O)[OH:10])C=O

OrbPairId : 1938376, Prediction : -1.039336

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 : 12.520796
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 : 4.438269

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 : 9.975858
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 : 11.249257

OPReactantPairId: 2974, ReactionConditionsId: 1

NumPos: 1, numNeg: 18

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 : 10.117681

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 : 16.257164
[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 : 13.660720
[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 : 17.570874
[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 : 15.393972
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 : 12.351513
CC(=C)N1CCCC1.CC(=C)N1CCCC1.C[C:20](=[N+:21]1CCCC1)CC[CH:10]=[C:11]=[N-:12].CC(=[N+]1CCCC1)CCC=C=[N-]

OrbPairId : 5391299, Prediction : 11.119267
[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 : 11.789074
[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 : 11.495304
CC(=C)N1CCCC1.CC(=C)N1CCCC1.CC(=[N+]1CCCC1)CCC=[C:11]=[N-:10].C[C:20](=[N+:21]1CCCC1)CCC=C=[N-]

OrbPairId : 5359748, Prediction : 10.378084
[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 : 19.069946
[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 : 16.334116
[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 : 19.817295
[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 : 17.523772
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 : 14.489097
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 : 13.204692
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 : 12.620755
CC(=C)N1CCCC1.CC(=C)N1CCCC1.[CH3:20][C:21](=[N+]1CCCC1)CCC=C=[N-:10].CC(=[N+]1CCCC1)CCC=C=[N-]

OrbPairId : 5374317, Prediction : 10.341112
[H:20][CH:21]=C(C)N1CCCC1.CC(=C)N1CCCC1.CC(=[N+]1CCCC1)CCC=C=[N-:10].CC(=[N+]1CCCC1)CCC=C=[N-]

OrbPairId : 5374004, Prediction : 10.324887

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 : -3.205960

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

OrbPairId : 1871042, Prediction : -2.803819
C[O:12][c:11]1[cH:10]cccc1.COc1ccccc1.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 1764075, Prediction : 0.683503

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 : 4.972495

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

OrbPairId : 1871727, Prediction : 7.003768
CCO[C:20](=[O:21])CCC(=O)C.CCOC(=O)CCC(=O)C.C[O-:10].C[O-]

OrbPairId : 1869758, Prediction : 7.604980

OPReactantPairId: 2585, ReactionConditionsId: 3

NumPos: 1, numNeg: 5

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 : -3.299781

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 : 2.410528
c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N.c1ccc(cc1)[OH:10].c1ccc(cc1)O

OrbPairId : 3281729, Prediction : 3.042030
c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N.c1ccc([cH:10][cH:11]1)O.c1ccc(cc1)O

OrbPairId : 3222387, Prediction : -2.976495
c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N.c1c[cH:10][c:11](cc1)O.c1ccc(cc1)O

OrbPairId : 3169484, Prediction : -1.482256
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 : -3.164427

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 : 11.459495
[H:20][CH2:21][CH:22](c1ccccc1)[Br:23].CC[O-:10].CC[O-].CC(c1ccccc1)Br

OrbPairId : 1725, Prediction : 9.095805

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

OrbPairId : 3196399, Prediction : 10.484103