OPReactantPairId: 3249, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 3684, Prediction : 21.762879
[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)O.C1=CC=C(C=C1)O.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3683, Prediction : 20.782764

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

OrbPairId : 3986541, Prediction : 22.318318

OPReactantPairId: 2667, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2764, Prediction : 28.539026

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

OrbPairId : 2648964, Prediction : 31.390481

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 : 19.913076

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 : 22.383395
CC[NH2:10].CCN.CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br

OrbPairId : 1988072, Prediction : 22.296088

OPReactantPairId: 1739, ReactionConditionsId: 2

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 : 3641, Prediction : 24.998886

Neg data
Cc1cccc2c1cccc2.CC1=C2C=C[CH:10]=[CH:11]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 599150, Prediction : 25.315165
Cc1cccc2c1cccc2.CC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 536071, Prediction : 25.167490
Cc1cccc2c1cccc2.CC1=C2[CH:10]=[CH:11]C=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 471599, Prediction : 25.507344

OPReactantPairId: 1484, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][Br:21].C[C:10](=[CH:11]OC)C.CC(=COC)C.Br

OrbPairId : 1480, Prediction : 20.708111

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

OrbPairId : 33775, Prediction : 23.531394
[H:20][Br:21].C[C:11](=[CH:10]OC)C.CC(=COC)C.Br

OrbPairId : 19553, Prediction : 20.766313

OPReactantPairId: 2321, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2381, Prediction : 15.676048

Neg data
CC[NH2:10].CCN.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 1519469, Prediction : 15.803749

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 : 25.131123
[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 : 23.434509

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

OrbPairId : 421850, Prediction : 23.630437

OPReactantPairId: 3427, ReactionConditionsId: 2

NumPos: 2, numNeg: 2, Link

Pos data
CC[CH+:20]OC1=CC=CC=C1.CC[CH+]OC1=CC=CC=C1.C=CCO[C:11]1=[CH:10]C=CC=C1.C=CCOC1=CC=CC=C1

OrbPairId : 4032, Prediction : 27.604755
CC[CH+:20]OC1=CC=CC=C1.CC[CH+]OC1=CC=CC=C1.C=CCO[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.C=CCOC1=CC=CC=C1

OrbPairId : 4030, Prediction : 27.925827

Neg data
CC[CH+]Oc1ccccc1.CC[CH+:20]OC1=CC=CC=C1.C=CCOc1ccccc1.[CH2:11]=[CH:10]COC1=CC=CC=C1

OrbPairId : 4674907, Prediction : 28.620585
CC[CH+]Oc1ccccc1.CC[CH+:20]OC1=CC=CC=C1.C=CCOc1ccccc1.[CH2:10]=[CH:11]COC1=CC=CC=C1

OrbPairId : 4661383, Prediction : 28.122022

OPReactantPairId: 1529, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 1525, Prediction : 20.523413

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

OrbPairId : 36292, Prediction : 21.043415
[H:20][Br:21].C[O:10]CC=C.COCC=C.Br

OrbPairId : 20645, Prediction : 23.794109

OPReactantPairId: 3116, ReactionConditionsId: 6

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3475, Prediction : 30.047429

Neg data
[H-].[H-:10].[H:20][O:21]C(=CC(=O)NC)CC1=CC=CC=C1.CNC(=O)C=C(Cc1ccccc1)O

OrbPairId : 3536880, Prediction : 36.535736
[H-].[H-:10].[H:20][CH:21](C1=CC=CC=C1)C(=CC(=O)NC)O.CNC(=O)C=C(Cc1ccccc1)O

OrbPairId : 3536587, Prediction : 30.783177

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 : 32.140096

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

OrbPairId : 3312858, Prediction : 33.625019

OPReactantPairId: 1941, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

Pos data
CO[C:11]1=[CH:10]C=C2C=CC=CC2=C1Br.COC1=CC=C2C=CC=CC2=C1Br.[Br:20][Br:21].BrBr

OrbPairId : 3658, Prediction : 24.220178

Neg data
COc1ccc2ccccc2c1Br.COC1=C(C2=C([CH:13]=[CH:12][CH:11]=[CH:10]2)C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 1349634, Prediction : 24.858084
COc1ccc2ccccc2c1Br.COC1=C(C2=C([CH:10]=[CH:11]C=C2)C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 1282859, Prediction : 25.551791

OPReactantPairId: 2810, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2920, Prediction : 29.402665

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

OrbPairId : 2980636, Prediction : 29.802379

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 : 33.944371

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

OrbPairId : 2983653, Prediction : 36.485067
C([CH:20]=[OH+:21])Br.C(C=[OH+])Br.[OH2:10].O

OrbPairId : 2983620, Prediction : 35.964861

OPReactantPairId: 1699, ReactionConditionsId: 1

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 : 1709, Prediction : 24.989079

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

OrbPairId : 439088, Prediction : 27.568764
C[CH+]CCCc1ccccc1.C[CH+:20]CCC[C:12]1=[CH:13]C=C[CH:10]=[CH:11]1

OrbPairId : 420003, Prediction : 25.271450

OPReactantPairId: 2022, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3889, Prediction : 27.052866

Neg data
[H:20][NH+:21]=C(CC)O.CCC(=[NH2+])O.[OH2:10].O

OrbPairId : 945698, Prediction : 28.164056

OPReactantPairId: 1987, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][O+:21]=CCC.CCC=[OH+].[OH2:10].O

OrbPairId : 2016, Prediction : 33.978851

Neg data
CC[CH:20]=[OH+:21].CCC=[OH+].[OH2:10].O

OrbPairId : 858987, Prediction : 34.580699

OPReactantPairId: 3023, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3157, Prediction : 17.327130

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

OrbPairId : 5491877, Prediction : 18.218368

OPReactantPairId: 1635, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C1[CH:20]([OH+:21]1)CCO.C1C([OH+]1)CCO.C1C(O1)CC[OH:10].C1C(O1)CCO

OrbPairId : 1636, Prediction : 33.667169

Neg data
[CH2:20]1C([OH+:21]1)CC[OH:10].C1C([OH+]1)CCO.C1C(O1)CCO.C1C(O1)CCO

OrbPairId : 228649, Prediction : 34.851908

OPReactantPairId: 2215, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC(C)[C:20](=[O:21])CC1=CC=CC=C1.CC(C)C(=O)CC1=CC=CC=C1.CC(C)[C:11](=[CH:10]C1=CC=CC=C1)[O-:12].CC(C)C(=CC1=CC=CC=C1)[O-]

OrbPairId : 3438, Prediction : 38.710525

Neg data
[H:20][CH:21](C1=CC=CC=C1)[C:22](=[O:23])C(C)C.CC(C)C(=O)Cc1ccccc1.CC(C)C(=Cc1ccccc1)[O-].CC(C)[C:11](=[CH:10]C1=CC=CC=C1)[O-:12]

OrbPairId : 3499349, Prediction : 39.237171

OPReactantPairId: 2931, ReactionConditionsId: 7

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3061, Prediction : 24.801123

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

OrbPairId : 3180337, Prediction : 25.126196

OPReactantPairId: 2914, ReactionConditionsId: 7

NumPos: 1, numNeg: 4, Link

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

OrbPairId : 3039, Prediction : 25.010264

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

OrbPairId : 3147011, Prediction : 27.456854
[H:20][CH:21](C[O-])[CH2:22][Br:23].CC(C)[N-]C(C)C.CC(C)[N-]C(C)C.C(C[O-:10])CBr

OrbPairId : 3105747, Prediction : 26.798429
CC(C)[N-]C(C)C.CC(C)[N-]C(C)C.C(C[O-:10])CBr.C(C[O-])[CH2:20][Br:21]

OrbPairId : 3105625, Prediction : 29.510040
CC(C)[N-]C(C)C.CC(C)[N-]C(C)C.C(C[O-:10])[CH2:20][Br:21].C(C[O-])CBr

OrbPairId : 3105570, Prediction : 28.207683

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 : 28.903485

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

OrbPairId : 1426426, Prediction : 29.538048

OPReactantPairId: 2900, ReactionConditionsId: 7

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3026, Prediction : 24.986871

Neg data
CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.[C-]#CCC[CH2:20][Br:21].[C-]#CCCCBr

OrbPairId : 3156492, Prediction : 27.393761

OPReactantPairId: 2961, ReactionConditionsId: 7

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3094, Prediction : 28.802200

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

OrbPairId : 3243024, Prediction : 29.097133
CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.C[C:20](=[O:21])CBr.CC(=O)CBr

OrbPairId : 3242921, Prediction : 29.288117

OPReactantPairId: 3283, ReactionConditionsId: 2

NumPos: 2, numNeg: 2, Link

Pos data
C[CH+:20]C.C[CH+]C.C#C[C:11]1=[CH:10]C=CC=C1.C#CC1=CC=CC=C1

OrbPairId : 3784, Prediction : 28.165680
C[CH+:20]C.C[CH+]C.C#C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.C#CC1=CC=CC=C1

OrbPairId : 3781, Prediction : 28.066286

Neg data
C[CH+:20]C.C[CH+]C.C#Cc1ccccc1.[CH:11]#[C:10]C1=CC=CC=C1

OrbPairId : 4001358, Prediction : 29.576647
C[CH+:20]C.C[CH+]C.C#Cc1ccccc1.[CH:10]#[C:11]C1=CC=CC=C1

OrbPairId : 3985123, Prediction : 31.417689

OPReactantPairId: 2269, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2326, Prediction : 27.180908

Neg data
[H:20][NH+:21]=C(C)O.CC(=[NH2+])O.[OH2:10].O

OrbPairId : 1381875, Prediction : 28.127538

OPReactantPairId: 2996, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC1(CCCC1)[CH:20]2C[Br+:21]2.CC1(CCCC1)C2C[Br+]2.[OH2:10].O

OrbPairId : 3130, Prediction : 36.490105

Neg data
CC1(CCCC1)C2[CH2:20][Br+:21]2.CC1(CCCC1)C2C[Br+]2.[OH2:10].O

OrbPairId : 3399455, Prediction : 36.525453