OPReactantPairId: 3338, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
C[CH+:20]OC1=CC=CC=C1.C[CH+]OC1=CC=CC=C1.C=CO[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.C=COC1=CC=CC=C1

OrbPairId : 3923, Prediction : 6.449354
C[CH+:20]OC1=CC=CC=C1.C[CH+]OC1=CC=CC=C1.C=CO[C:11]1=[CH:10]C=CC=C1.C=COC1=CC=CC=C1

OrbPairId : 3924, Prediction : 6.601073

Neg data
C[CH+]Oc1ccccc1.C[CH+:20]OC1=CC=CC=C1.C=COc1ccccc1.[CH2:10]=[CH:11]OC1=CC=CC=C1

OrbPairId : 4141904, Prediction : 8.297371

OPReactantPairId: 2479, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2558, Prediction : -2.566172

Neg data
[H:20][C:21](C)([C:22](=[O:23])C)Br.CC[NH2:10].CCN.CC(C(=O)C)Br

OrbPairId : 1988105, Prediction : -0.474905
CC[NH2:10].CCN.CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br

OrbPairId : 1988072, Prediction : -0.866563

OPReactantPairId: 1568, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 1566, Prediction : -0.509398

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

OrbPairId : 349461, Prediction : -0.138231
CC[NH2:10].CCN.C[C:20](=[O:21])OC(=O)CCC(=O)Cl.CC(=O)OC(=O)CCC(=O)Cl

OrbPairId : 349158, Prediction : 0.457441

OPReactantPairId: 3244, ReactionConditionsId: 2

NumPos: 2, numNeg: 3, Link

Pos data
C1=C[CH:10]=[C:11](C=C1)CC=CCO.C1=CC=C(C=C1)CC=CCO.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3676, Prediction : -1.990170
[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)CC=CCO.C1=CC=C(C=C1)CC=CCO.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3675, Prediction : -3.571704

Neg data
c1ccc(cc1)CC=CCO.C1=CC=C(C=C1)CC=CC[OH:10].[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3997571, Prediction : -2.122349
c1ccc(cc1)CC=CCO.C1=CC=C(C=C1)C[CH:11]=[CH:10]CO.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3961867, Prediction : -1.806139
c1ccc(cc1)CC=CCO.[CH:11]1=[CH:10]C=C(C=C1)CC=CCO.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3851634, Prediction : -3.382121

OPReactantPairId: 3623, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4242, Prediction : 0.992322

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

OrbPairId : 5124548, Prediction : 10.585818

OPReactantPairId: 1934, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

Pos data
C1=C[C:13](=[C:12]([CH:11]=[CH:10]1)Br)O.C1=CC(=C(C=C1)Br)O.[Br:20][Br:21].BrBr

OrbPairId : 3631, Prediction : 0.935781

Neg data
c1ccc(c(c1)O)Br.[CH:11]1=[CH:10]C(=C(C=C1)Br)O.[Br:20][Br:21].BrBr

OrbPairId : 762195, Prediction : 2.384188
c1ccc(c(c1)O)Br.[CH:10]1=[CH:11]C(=C(C=C1)Br)O.[Br:20][Br:21].BrBr

OrbPairId : 742180, Prediction : 1.633453

OPReactantPairId: 3769, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C1=C[C:20](=[CH:21][CH:22]=[C:23]1[N+](=O)[O-])I.C1=CC(=CC=C1[N+](=O)[O-])I.[OH-:10].[OH-]

OrbPairId : 4407, Prediction : -5.005336

Neg data
c1cc(ccc1[N+](=O)[O-])I.C1=C[C:21](=CC=C1[N+](=O)[O-])[I:20].[OH-:10].[OH-]

OrbPairId : 5494901, Prediction : -4.308840

OPReactantPairId: 2066, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2102, Prediction : 10.787368

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

OrbPairId : 974476, Prediction : 12.121014

OPReactantPairId: 1678, ReactionConditionsId: 1

NumPos: 2, numNeg: 3, Link

Pos data
CC(=C)C[OH:10].CC(=C)CO.C[C+:20](C)CO.C[C+](C)CO

OrbPairId : 1687, Prediction : 8.431773
[H:20][CH:21]([C+:22](C)C)O.CC(=C)C[OH:10].CC(=C)CO.C[C+](C)CO

OrbPairId : 1686, Prediction : 7.266514

Neg data
C[C:11](=[CH2:10])CO.CC(=C)CO.C[C+:20](C)CO.C[C+](C)CO

OrbPairId : 156911, Prediction : 7.744655
[H:20][CH2:21][C+:22](C)CO.CC(=C)C[OH:10].CC(=C)CO.C[C+](C)CO

OrbPairId : 189605, Prediction : 8.228033
C[C:10](=[CH2:11])CO.CC(=C)CO.C[C+:20](C)CO.C[C+](C)CO

OrbPairId : 148397, Prediction : 8.041734

OPReactantPairId: 3568, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 4182, Prediction : -3.667204

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

OrbPairId : 5049992, Prediction : -3.654979
CC[O-:10].CC[O-].C[CH:20](CC#N)[OH:21].CC(CC#N)O

OrbPairId : 5049868, Prediction : -0.421820
[H:20][O:21]C(C)CC#N.CC[O-:10].CC[O-].CC(CC#N)O

OrbPairId : 5048876, Prediction : 6.163027

OPReactantPairId: 2731, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1.[CH2:20]=[CH:21][C:22]#[N:23].C=CC#N

OrbPairId : 3297, Prediction : -9.829735

Neg data
C[C:21](=[CH2:20])N1CCCC1.CC(=C)N1CCCC1.C=CC#N.C=CC#N

OrbPairId : 2751672, Prediction : -8.247390
CC(=C)N1CCCC1.CC(=C)N1CCCC1.[CH2:21]=[CH:20]C#N.C=CC#N

OrbPairId : 2696158, Prediction : -9.072833

OPReactantPairId: 2852, ReactionConditionsId: 8

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2968, Prediction : 11.497888

Neg data
[H:20][CH:21]([CH:22]=[OH+:23])Br.C(C=[OH+])Br.[OH2:10].O

OrbPairId : 2983653, Prediction : 13.427938
C([CH:20]=[OH+:21])Br.C(C=[OH+])Br.[OH2:10].O

OrbPairId : 2983620, Prediction : 13.388319

OPReactantPairId: 1884, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1909, Prediction : -2.676291

Neg data
CCN.CCN.[CH2:11]=[CH:10][C:20](=O)[Cl:21].C=CC(=O)Cl

OrbPairId : 587759, Prediction : 1.780908

OPReactantPairId: 2547, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

Pos data
C[CH2:20][Br:21].CCBr.[N-]=[N+]=[N-:10].[N-]=[N+]=[N-]

OrbPairId : 2635, Prediction : 8.892603

Neg data
CCBr.CCBr.[N-:20]=[N+:21]=[N-:10].[N-]=[N+]=[N-]

OrbPairId : 2117391, Prediction : 9.922883
CCBr.CCBr.[N-:20]=[N+:21]=[N-].[N-]=[N+]=[N-]

OrbPairId : 2116412, Prediction : 9.899065

OPReactantPairId: 2889, ReactionConditionsId: 1

NumPos: 1, numNeg: 5, Link

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

OrbPairId : 3011, Prediction : 4.243608

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

OrbPairId : 3111140, Prediction : 6.222812
C(CC[O-:10])CC(C=O)Br.C(CC[O-])C[CH:20](C=O)[Br:21].[OH-].[OH-]

OrbPairId : 3112181, Prediction : 5.918583
C(CC[O-:10])C[CH:20](C=O)[Br:21].C(CC[O-])CC(C=O)Br.[OH-].[OH-]

OrbPairId : 3112126, Prediction : 7.661981
[H:20][CH:21](CCC[O-])[CH:22](C=O)[Br:23].C(CC[O-])CC(C=O)Br.[OH-:10].[OH-]

OrbPairId : 3050765, Prediction : 8.606332
C(CC[O-])C[CH:20](C=O)[Br:21].C(CC[O-])CC(C=O)Br.[OH-:10].[OH-]

OrbPairId : 3050698, Prediction : 10.160703

OPReactantPairId: 2981, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3113, Prediction : 5.630900

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

OrbPairId : 3232956, Prediction : 7.473318

OPReactantPairId: 1963, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3728, Prediction : 7.785890

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

OrbPairId : 874950, Prediction : 8.806907

OPReactantPairId: 2394, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CCO[C:20]1([CH2:21]C1C)[O-:10].CCOC1(CC1C)[O-]

OrbPairId : 3389, Prediction : -3.935484

Neg data
CCOC1(CC1C)[O-:10].CC[O:21][C:20]1(CC1C)[O-]

OrbPairId : 1791217, Prediction : -3.017667

OPReactantPairId: 3715, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4347, Prediction : 9.052755

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

OrbPairId : 5325924, Prediction : 10.547087

OPReactantPairId: 2738, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].CCC(C)(N1CCCC1)[OH:10].CCC(C)(N1CCCC1)O.[OH3+]

OrbPairId : 2843, Prediction : 8.865998

Neg data
[H:20][OH2+:21].CCC(C)([N:10]1CCCC1)O.CCC(C)(N1CCCC1)O.[OH3+]

OrbPairId : 2782972, Prediction : 9.036984

OPReactantPairId: 3239, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
C=C[C:11]1=[CH:10]C=CC=C1.C=CC1=CC=CC=C1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3668, Prediction : -3.412078
C=C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.C=CC1=CC=CC=C1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3667, Prediction : -3.678713

Neg data
C=Cc1ccccc1.[CH2:10]=[CH:11]C1=CC=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3832903, Prediction : -1.429523

OPReactantPairId: 1486, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC(C)C[CH2:20][OH2+:21].CC(C)CC[OH2+].[Br-:10].[Br-]

OrbPairId : 1476, Prediction : 19.409040

Neg data
[H:20][OH+:21]CCC(C)C.CC(C)CC[OH2+].[Br-:10].[Br-]

OrbPairId : 89495, Prediction : 21.003766

OPReactantPairId: 3369, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][F:21].[CH2:10]=[CH:11]CCOC1=CC=CC=C1.C=CCCOC1=CC=CC=C1.F

OrbPairId : 3957, Prediction : -2.635628

Neg data
[H:20][F:21].C=CCCOc1ccccc1.C=CCC[O:12][C:11]1=[CH:10]C=CC=C1.F

OrbPairId : 4279155, Prediction : -2.136833

OPReactantPairId: 2379, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2451, Prediction : 4.663587

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

OrbPairId : 1769206, Prediction : 5.515107

OPReactantPairId: 2077, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2114, Prediction : 7.374431

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

OrbPairId : 1426426, Prediction : 9.335992

OPReactantPairId: 3095, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

Pos data
[H:10][C:11](C)([CH+:20]C)C1=CC=CC=C1.C[CH+]C(C)C1=CC=CC=C1

OrbPairId : 3403, Prediction : 0.096058

Neg data
C[CH+]C(C)c1ccccc1.C[CH+:20]C(C)[C:12]1=[CH:13]C=C[CH:10]=[CH:11]1

OrbPairId : 3608029, Prediction : 3.307805
C[CH+]C(C)c1ccccc1.C[CH+:20]C(C)[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 3625054, Prediction : 4.295497
C[CH+]C(C)c1ccccc1.C[CH+:20]C(C)[C:11]1=[CH:10]C=CC=C1

OrbPairId : 3616589, Prediction : 2.700673

OPReactantPairId: 3404, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][F:21].[CH:10]#[C:11]C1=CC=CC=C1.C#CC1=CC=CC=C1.F

OrbPairId : 3997, Prediction : -6.834468

Neg data
[H:20][F:21].C#Cc1ccccc1.C#Cc1ccccc1.[FH:10]

OrbPairId : 4402943, Prediction : -4.868528
[H:20][F:21].C#Cc1ccccc1.C#C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.F

OrbPairId : 4354858, Prediction : -4.399168

OPReactantPairId: 2019, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC[C:20]#[NH+:21].CCC#[NH+].[OH2:10].O

OrbPairId : 2052, Prediction : 3.125680

Neg data
[H:20][N+:21]#CCC.CCC#[NH+].[OH2:10].O

OrbPairId : 903527, Prediction : 7.655769

OPReactantPairId: 1965, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3730, Prediction : 11.598967

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

OrbPairId : 908008, Prediction : 12.494771

OPReactantPairId: 1739, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

Pos data
C[C:13]1=[C:12]2C=CC=C[C:11]2=[CH:10]C=C1.CC1=C2C=CC=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 1752, Prediction : 2.784355

Neg data
Cc1cccc2c1cccc2.CC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 574960, Prediction : 2.955888
Cc1cccc2c1cccc2.CC1=C2C=C[CH:10]=[CH:11]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 638403, Prediction : 3.041570
Cc1cccc2c1cccc2.CC1=C2[CH:10]=[CH:11]C=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 508454, Prediction : 3.205094

OPReactantPairId: 3675, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4300, Prediction : 1.027821

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

OrbPairId : 5252101, Prediction : 10.613541

OPReactantPairId: 1699, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

Pos data
C[CH+:20]CCC[C:11]1=[CH:10]C=CC=C1.C[CH+]CCCC1=CC=CC=C1

OrbPairId : 3917, Prediction : 4.288445

Neg data
C[CH+]CCCc1ccccc1.C[CH+:20]CCC[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 401629, Prediction : 6.579491
C[CH+]CCCc1ccccc1.C[CH+:20]CCC[C:12]1=[CH:13]C=C[CH:10]=[CH:11]1

OrbPairId : 381837, Prediction : 4.372682