OPReactantPairId: 1524, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[C:10](=[CH:11]CCC[C+:20](C)C)C.CC(=CCCC[C+](C)C)C

OrbPairId : 1519, Prediction : 0.449370

Neg data
C[C:11](=[CH:10]CCC[C+:20](C)C)C.CC(=CCCC[C+](C)C)C

OrbPairId : 63676, Prediction : 0.929985

OPReactantPairId: 2804, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

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 : 2913, Prediction : 4.638179

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 : 3071148, Prediction : 6.190415
C[C:20](=[O:21])OC(=O)CCC(=O)Cl.CC(=O)OC(=O)CCC(=O)Cl.C[O-:10].C[O-]

OrbPairId : 3070855, Prediction : 6.650385

OPReactantPairId: 3018, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
C[NH:10]C1=CC=CC=C1.CNC1=CC=CC=C1.[CH3:20][I:21].CI

OrbPairId : 3152, Prediction : -4.548946

Neg data
CNc1ccccc1.C[NH:12][C:11]1=[CH:10]C=CC=C1.[CH3:20][I:21].CI

OrbPairId : 3350379, Prediction : -0.672464

OPReactantPairId: 1752, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data
C1=C[CH:10]=[C:11](C=C1)N.C1=CC=C(C=C1)N.[Br:20][Br:21].BrBr

OrbPairId : 1766, Prediction : 0.487699
[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)N.C1=CC=C(C=C1)N.[Br:20][Br:21].BrBr

OrbPairId : 1765, Prediction : -0.352165

Neg data
c1ccc(cc1)N.C1=CC=C(C=C1)[NH2:10].[Br:20][Br:21].BrBr

OrbPairId : 421850, Prediction : -0.199971

OPReactantPairId: 2822, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2932, Prediction : 6.497216

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

OrbPairId : 2939207, Prediction : 16.389787
[H:20][CH:21](C)[CH:22]([N+](=O)[O-])[Br:23].CCC([N+](=O)[O-])Br.[OH-:10].[OH-]

OrbPairId : 2939091, Prediction : 8.158566

OPReactantPairId: 3183, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
[H-].[H-:10].[H:20][O:21]CBr.C(O)Br

OrbPairId : 3564, Prediction : 14.283745

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

OrbPairId : 3671640, Prediction : 16.644019

OPReactantPairId: 3054, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3194, Prediction : 7.460957

Neg data
[H:20][CH:21](C)[C:22](C)(C)[N+:23](C)(C)C.CCC(C)(C)[N+](C)(C)C.[OH-:10].[OH-]

OrbPairId : 3355888, Prediction : 7.624769
CC[C:20](C)(C)[N+:21](C)(C)C.CCC(C)(C)[N+](C)(C)C.[OH-:10].[OH-]

OrbPairId : 3355829, Prediction : 9.142277

OPReactantPairId: 3399, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][F:21].[CH2:10]=[CH:11]CCCCC1=CC=CC=C1.C=CCCCCC1=CC=CC=C1.F

OrbPairId : 3991, Prediction : -5.104877

Neg data
[H:20][F:21].C=CCCCCc1ccccc1.C=CCCCCc1ccccc1.[FH:10]

OrbPairId : 4986360, Prediction : -2.762516

OPReactantPairId: 3035, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3171, Prediction : 7.383269

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

OrbPairId : 3312858, Prediction : 8.783941

OPReactantPairId: 3088, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3343, Prediction : -2.342850

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

OrbPairId : 3468354, Prediction : -2.259911

OPReactantPairId: 1530, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1526, Prediction : -5.697993

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

OrbPairId : 10902, Prediction : -5.075357

OPReactantPairId: 3158, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
[H-].[H-:10].[H:20][O:21]C(=CC(=O)[O-])CC1=CC=CC=C1.C1=CC=C(C=C1)CC(=CC(=O)[O-])O

OrbPairId : 3530, Prediction : 6.847936

Neg data
[H-].[H-:10].[H:20][CH:21](C1=CC=CC=C1)[C:22](=CC(=O)[O-])[OH:23].c1ccc(cc1)CC(=CC(=O)[O-])O

OrbPairId : 3624083, Prediction : 8.185819

OPReactantPairId: 2260, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2317, Prediction : -4.511286

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

OrbPairId : 1552796, Prediction : -2.930373
C[C:20](=[O:21])OC(=O)CCC(=O)Cl.CC(=O)OC(=O)CCC(=O)Cl.C[NH2:10].CN

OrbPairId : 1552538, Prediction : -2.452255

OPReactantPairId: 2300, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][O+:21]=C(CC)C1=CC=CC=C1.CCC(=[OH+])C1=CC=CC=C1.[OH2:10].O

OrbPairId : 2359, Prediction : 9.304196

Neg data
CCC(=[OH+])c1ccccc1.CC[C:20](=[OH+:21])C1=CC=CC=C1.[OH2:10].O

OrbPairId : 1911322, Prediction : 9.945078

OPReactantPairId: 1603, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1603, Prediction : -0.062136

Neg data
C[CH+:20]C[OH:10].C[CH+]CO

OrbPairId : 31385, Prediction : 0.838043

OPReactantPairId: 1965, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1993, Prediction : 9.829883

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

OrbPairId : 906894, Prediction : 10.223145

OPReactantPairId: 3391, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][F:21].[CH2:10]=[CH:11]CCC1=CC=CC=C1.C=CCCC1=CC=CC=C1.F

OrbPairId : 3982, Prediction : -5.118461

Neg data
[H:20][F:21].C=CCCc1ccccc1.C=CCCc1ccccc1.[FH:10]

OrbPairId : 4677285, Prediction : -2.762516

OPReactantPairId: 3429, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 4031, Prediction : 10.846451

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

OrbPairId : 4454109, Prediction : 13.705069
CCOC(=O)C.CCOC(=O)C.[CH2-:10][N+:20](=[O:21])[O-].[CH2-][N+](=O)[O-]

OrbPairId : 4454068, Prediction : 18.337202

OPReactantPairId: 3008, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3142, Prediction : 7.363997

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

OrbPairId : 3264812, Prediction : 8.879766

OPReactantPairId: 1608, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
C[CH+:20]CCCC[C:11]1=[CH:10]C=CC=C1.C[CH+]CCCCC1=CC=CC=C1

OrbPairId : 1608, Prediction : 1.385060

Neg data
C[CH+]CCCCc1ccccc1.C[CH+:20]CCCC[C:12]1=[CH:13]C=C[CH:10]=[CH:11]1

OrbPairId : 360093, Prediction : 2.708279
C[CH+]CCCCc1ccccc1.C[CH+:20]CCCC[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 384102, Prediction : 2.827112

OPReactantPairId: 2831, ReactionConditionsId: 1

NumPos: 1, numNeg: 4, Link

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

OrbPairId : 2941, Prediction : -2.155076

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

OrbPairId : 2945705, Prediction : 7.375536
C[CH:20](C#N)[Br:21].CC(C#N)Br.[OH-:10].[OH-]

OrbPairId : 2945664, Prediction : 8.490526
[H:20][C:21](C)([C:22]#[N:23])Br.CC(C#N)Br.[OH-:10].[OH-]

OrbPairId : 2945488, Prediction : -1.003557
[H:20][CH2:21]C(C#N)Br.CC(C#N)Br.[OH-:10].[OH-]

OrbPairId : 2945275, Prediction : -0.986734

OPReactantPairId: 2919, ReactionConditionsId: 7

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH2:21]C1=CC=NC=C1.CC1=CC=NC=C1.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 3049, Prediction : -4.427094

Neg data
Cc1ccncc1.CC1=CC=N[CH:20]=[CH:21]1.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 3135665, Prediction : -3.378936

OPReactantPairId: 3332, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][F:21].[CH2:10]=[CH:11]CCCC1=CC=CC=C1.C=CCCCC1=CC=CC=C1.F

OrbPairId : 3916, Prediction : -5.105828

Neg data
[H:20][F:21].C=CCCCc1ccccc1.C=CCCCc1ccccc1.[FH:10]

OrbPairId : 4620683, Prediction : -2.762516

OPReactantPairId: 2033, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2066, Prediction : 2.549813

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

OrbPairId : 944212, Prediction : 4.998184
[H:20][OH2+:21].COC[CH:10]=[CH2:11].COCC=C.[OH3+]

OrbPairId : 955530, Prediction : 3.470424