OPReactantPairId: 2818, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

Pos data
CC[O-:10].CC[O-].CC(=O)[CH2:20][Br:21].CC(=O)CBr

OrbPairId : 2928, Prediction : 4.475542

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

OrbPairId : 2951598, Prediction : 6.818285
CC[O-:10].CC[O-].C[C:20](=[O:21])CBr.CC(=O)CBr

OrbPairId : 2951520, Prediction : 6.118950

OPReactantPairId: 2313, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2372, Prediction : 14.577485

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

OrbPairId : 2874060, Prediction : 15.657229

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 : 3.305487
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 : 3.090811

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 : 3.722800
CC[CH+]Oc1ccccc1.CC[CH+:20]OC1=CC=CC=C1.C=CCOc1ccccc1.[CH2:10]=[CH:11]COC1=CC=CC=C1

OrbPairId : 4661383, Prediction : 3.092717

OPReactantPairId: 3317, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3897, Prediction : -6.620779

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

OrbPairId : 4082321, Prediction : -5.278309

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 : 2.695028

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

OrbPairId : 944212, Prediction : 4.457945
[H:20][OH2+:21].COC[CH:10]=[CH2:11].COCC=C.[OH3+]

OrbPairId : 955530, Prediction : 3.253484

OPReactantPairId: 2479, ReactionConditionsId: 1

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 : 3298, Prediction : -4.283471

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

OrbPairId : 1988638, Prediction : -1.099926
CC[NH2:10].CCN.CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br

OrbPairId : 1988584, Prediction : -2.921424

OPReactantPairId: 3603, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4222, Prediction : -2.493798

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

OrbPairId : 5082285, Prediction : -2.172980

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 : 6.136503

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

OrbPairId : 3312858, Prediction : 7.263805

OPReactantPairId: 2060, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].[CH:10]#[C:11]C1=CC=CC=C1.C#CC1=CC=CC=C1.[OH3+]

OrbPairId : 2095, Prediction : 0.677626

Neg data
[H:20][OH2+:21].C#Cc1ccccc1.C#C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.[OH3+]

OrbPairId : 1062180, Prediction : 2.031688

OPReactantPairId: 3696, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4327, Prediction : 2.665121

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

OrbPairId : 5290483, Prediction : 2.906843

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 : 8.892981

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

OrbPairId : 2983653, Prediction : 9.769256
C([CH:20]=[OH+:21])Br.C(C=[OH+])Br.[OH2:10].O

OrbPairId : 2983620, Prediction : 10.695994

OPReactantPairId: 1675, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[C:11](=[O:10])[OH:12].CC(=O)O.C[C:20](=[OH+:21])Cl.CC(=[OH+])Cl

OrbPairId : 1682, Prediction : 0.875232

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

OrbPairId : 139242, Prediction : 2.855098

OPReactantPairId: 2638, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][O:21]C(=O)C.CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.CC(=O)O

OrbPairId : 2735, Prediction : -9.946177

Neg data
[H:20][O:21]C(=O)C.C[C:11](=[CH2:10])N1CCCC1.CC(=C)N1CCCC1.CC(=O)O

OrbPairId : 2413942, Prediction : -9.519931

OPReactantPairId: 2350, ReactionConditionsId: 3

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 2414, Prediction : 0.917609

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

OrbPairId : 1655017, Prediction : 3.993715
[H:20][C:21](C)([C:22](=[O:23])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1654617, Prediction : 7.677758
CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1654545, Prediction : 6.569023

OPReactantPairId: 3002, ReactionConditionsId: 3

NumPos: 1, numNeg: 9, Link

Pos data
C1CCC(CC1)N=[C:20]=[N:21]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN.C(CC(=O)O)CN

OrbPairId : 3136, Prediction : -17.324392

Neg data
[H:20][CH:21](CCN)[C:22](=O)[OH:23].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 4161443, Prediction : -15.401709
[H:20][O:21]C(=O)CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 4157241, Prediction : -4.850680
[H:20][O:21]C(=O)CCC[NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4157156, Prediction : -9.515635
[H:20][NH:21]CCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 4157084, Prediction : -12.382176
[H:20][CH:21](CCN)C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 4156834, Prediction : -13.044126
C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].C(CC(=O)O)CN

OrbPairId : 4153262, Prediction : -12.371857
[H:20][O:21]C(=O)CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN

OrbPairId : 4095162, Prediction : -12.273624
[H:20][NH:21]CCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN

OrbPairId : 4095092, Prediction : -16.394221
[H:20][O:21]C(=O)CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:11](=[O:10])O)CN

OrbPairId : 4050041, Prediction : -14.433023

OPReactantPairId: 2889, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, 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 : 3.807951

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

OrbPairId : 3112126, Prediction : 4.801338
[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 : 5.954157
C(CC[O-])C[CH:20](C=O)[Br:21].C(CC[O-])CC(C=O)Br.[OH-:10].[OH-]

OrbPairId : 3050698, Prediction : 7.658490

OPReactantPairId: 1635, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, 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 : 9.103685

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

OrbPairId : 416762, Prediction : 9.336090
[CH2:20]1C([OH+:21]1)CC[OH:10].C1C([OH+]1)CCO.C1C(O1)CCO.C1C(O1)CCO

OrbPairId : 228649, Prediction : 12.541265

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 : 0.017061

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

OrbPairId : 3232956, Prediction : 3.379351

OPReactantPairId: 1963, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1991, Prediction : 3.714575

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

OrbPairId : 924650, Prediction : 4.578435

OPReactantPairId: 2419, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2493, Prediction : 4.357961

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

OrbPairId : 1850216, Prediction : 7.219537

OPReactantPairId: 3021, ReactionConditionsId: 3

NumPos: 1, numNeg: 8, Link

Pos data
C1CCC(CC1)N=[C:20]=[N:21]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10].C(CCN)CC(=O)O

OrbPairId : 3155, Prediction : -17.318979

Neg data
[H:20][O:21]C(=O)CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10]

OrbPairId : 4259263, Prediction : -12.289839
[H:20][NH:21]CCCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10]

OrbPairId : 4259166, Prediction : -16.409105
[H:20][NH:21]CCCCC(=O)[OH:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4259076, Prediction : -16.409105
[H:20][O:21]C(=O)CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:11](=[O:10])O

OrbPairId : 4209744, Prediction : -14.449079
[H:20][O:21]C(=O)CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 4112102, Prediction : -4.853665
[H:20][O:21]C(=O)CCCC[NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4112011, Prediction : -4.853665
[H:20][NH:21]CCCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 4111927, Prediction : -12.384636
C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4107692, Prediction : -12.351737

OPReactantPairId: 2391, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2463, Prediction : 6.398533

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

OrbPairId : 1760659, Prediction : 7.061190

OPReactantPairId: 1580, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 1579, Prediction : 3.190842
C[CH+:20]C.C[CH+]C.C1=C[CH:10]=[C:11](C=C1)Br.C1=CC=C(C=C1)Br

OrbPairId : 1582, Prediction : 3.907425

Neg data
C[CH+:20]C.C[CH+]C.c1ccc(cc1)Br.[CH:11]1=[CH:10]C=C(C=C1)Br

OrbPairId : 86265, Prediction : 3.290995

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 : -3.711249

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

OrbPairId : 4279155, Prediction : -3.162586

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 : 7.483749

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 : 8.036981

OPReactantPairId: 2776, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[OH:10].CO.C1=CC=C(C=C1)[C:20](=[O:21])Cl.C1=CC=C(C=C1)C(=O)Cl

OrbPairId : 3228, Prediction : -7.138080

Neg data
CO.CO.[CH:10]1=[CH:11]C=C(C=C1)C(=O)Cl.C1=CC=C(C=C1)[C:20](=[O:21])Cl

OrbPairId : 2832192, Prediction : -6.839142

OPReactantPairId: 3083, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[CH2:11]=[CH:10][CH+:20]C1=CC=CC=C1.C=C[CH+]C1=CC=CC=C1

OrbPairId : 3329, Prediction : -6.192176

Neg data
C=C[CH+]c1ccccc1.C=C[CH+:20][C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 3550711, Prediction : -0.470174

OPReactantPairId: 3324, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[CH:20]=[O:21].CC=O.[NH2:10]O.NO

OrbPairId : 3908, Prediction : -5.835141

Neg data
[H:20][O:21]N.CC=O.CC=O.[NH2:10]O

OrbPairId : 4099506, Prediction : -5.278309

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 : 2.041099

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 : 3.638948

OPReactantPairId: 2961, ReactionConditionsId: 7

NumPos: 1, numNeg: 1, 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 : 6.008605

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 : 6.399235

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 : 0.559799

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

OrbPairId : 574960, Prediction : 0.714181
Cc1cccc2c1cccc2.CC1=C2C=C[CH:10]=[CH:11]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 638403, Prediction : 1.188390
Cc1cccc2c1cccc2.CC1=C2[CH:10]=[CH:11]C=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 508454, Prediction : 1.354893

OPReactantPairId: 2858, ReactionConditionsId: 7

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][C:21]1(CCCC[CH:22]1[Br:23])Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.C1CCC(C(C1)Br)Br

OrbPairId : 2975, Prediction : 3.478779

Neg data
[H:20][CH:21]1CCCC([CH:22]1[Br:23])Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.C1CCC(C(C1)Br)Br

OrbPairId : 3141619, Prediction : 3.528397

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 : 9.852070

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

OrbPairId : 3671640, Prediction : 10.769834