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 : 16.793547

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

OrbPairId : 2896920, Prediction : 18.793314
C([CH:20]=[OH+:21])Br.C(C=[OH+])Br.[OH2:10].O

OrbPairId : 2896867, Prediction : 17.493991

OPReactantPairId: 1814, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC[C:20]#[NH+:21].CCC#[NH+].CC[OH:10].CCO

OrbPairId : 1833, Prediction : -5.268663

Neg data
[H:20][N+:21]#CCC.CCC#[NH+].CC[OH:10].CCO

OrbPairId : 436118, Prediction : -1.586122

OPReactantPairId: 2313, ReactionConditionsId: 1

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 : 3213, Prediction : 21.242038

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 : 3742513, Prediction : 22.626217

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 : 22.498985

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 : 3746694, Prediction : 23.764656

OPReactantPairId: 2003, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2035, Prediction : 21.639248

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

OrbPairId : 873447, Prediction : 22.444675

OPReactantPairId: 1879, ReactionConditionsId: 1

NumPos: 2, numNeg: 2, Link

Pos data
C[CH+:20]C1=CC=CC=C1.C[CH+]C1=CC=CC=C1.C=C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.C=CC1=CC=CC=C1

OrbPairId : 1903, Prediction : 3.543537
C[CH+:20]C1=CC=CC=C1.C[CH+]C1=CC=CC=C1.C=C[C:11]1=[CH:10]C=CC=C1.C=CC1=CC=CC=C1

OrbPairId : 1904, Prediction : 4.038951

Neg data
[H:20][CH2:21][CH+:22]C1=CC=CC=C1.C[CH+]c1ccccc1.C=Cc1ccccc1.[CH2:10]=[CH:11]C1=CC=CC=C1

OrbPairId : 1164620, Prediction : 3.840405
C[CH+]c1ccccc1.C[CH+:20]C1=CC=CC=C1.C=Cc1ccccc1.[CH2:10]=[CH:11]C1=CC=CC=C1

OrbPairId : 1164529, Prediction : 6.032113

OPReactantPairId: 2139, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH2:21][C:22](C)(Br)[Br:23].CC(C)(Br)Br.[NH2-:10].[NH2-]

OrbPairId : 2179, Prediction : 24.920967

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

OrbPairId : 1108698, Prediction : 25.388025

OPReactantPairId: 3237, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C1=CC2=C(C=C1)[C:13](=[CH:12][CH:11]=[CH:10]2)Br.C1=CC2=C(C=C1)C(=CC=C2)Br.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3663, Prediction : 0.839869

Neg data
c1ccc2c(c1)cccc2Br.[CH:12]1=[CH:13]C2=CC=CC(=C2[CH:10]=[CH:11]1)Br.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3837241, Prediction : 1.027156

OPReactantPairId: 2077, ReactionConditionsId: 2

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 : 3753, Prediction : 12.550280

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

OrbPairId : 1453978, Prediction : 12.644016

OPReactantPairId: 2286, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2346, Prediction : 3.667871

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

OrbPairId : 1529266, Prediction : 6.841089

OPReactantPairId: 1678, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data
[H:20][CH:21]([C+:22](C)C)O.CC(=C)C[OH:10].CC(=C)CO.C[C+](C)CO

OrbPairId : 1686, Prediction : 10.247693
CC(=C)C[OH:10].CC(=C)CO.C[C+:20](C)CO.C[C+](C)CO

OrbPairId : 1687, Prediction : 10.909484

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

OrbPairId : 157032, Prediction : 12.157445

OPReactantPairId: 1492, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1484, Prediction : 30.683827

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

OrbPairId : 25950, Prediction : 31.858921

OPReactantPairId: 1724, ReactionConditionsId: 2

NumPos: 1, numNeg: 4, Link

Pos data
C1=CC2=C(C=C1)[C:13](=[CH:12][CH:11]=[CH:10]2)Br.C1=CC2=C(C=C1)C(=CC=C2)Br.[Br:20][Br:21].BrBr

OrbPairId : 3647, Prediction : 9.296212

Neg data
c1ccc2c(c1)cccc2Br.C1=CC2=C[CH:10]=[CH:11]C(=C2C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 510611, Prediction : 10.554189
c1ccc2c(c1)cccc2Br.[CH:12]1=[CH:13]C2=CC=CC(=C2[CH:10]=[CH:11]1)Br.[Br:20][Br:21].BrBr

OrbPairId : 257125, Prediction : 10.468791
c1ccc2c(c1)cccc2Br.[CH:11]1=[CH:10]C2=CC=CC(=C2C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 298471, Prediction : 9.472977
c1ccc2c(c1)cccc2Br.[CH:10]1=[CH:11]C2=CC=CC(=C2C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 241758, Prediction : 9.715006

OPReactantPairId: 3245, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
C1=CC=C(C=C1)C(=O)O[C:13]2=[CH:12][CH:11]=[CH:10]C=C2.C1=CC=C(C=C1)C(=O)OC2=CC=CC=C2.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3677, Prediction : 0.450883
C1=CC=C(C=C1)C(=O)O[C:11]2=[CH:10]C=CC=C2.C1=CC=C(C=C1)C(=O)OC2=CC=CC=C2.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3678, Prediction : -0.537855

Neg data
c1ccc(cc1)C(=O)Oc2ccccc2.[CH:10]1=[CH:11]C=C(C=C1)C(=O)OC2=CC=CC=C2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3845202, Prediction : 0.099408

OPReactantPairId: 1879, ReactionConditionsId: 2

NumPos: 2, numNeg: 2, Link

Pos data
C[CH+:20]C1=CC=CC=C1.C[CH+]C1=CC=CC=C1.C=C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.C=CC1=CC=CC=C1

OrbPairId : 3961, Prediction : 3.085214
C[CH+:20]C1=CC=CC=C1.C[CH+]C1=CC=CC=C1.C=C[C:11]1=[CH:10]C=CC=C1.C=CC1=CC=CC=C1

OrbPairId : 3962, Prediction : 3.584432

Neg data
[H:20][CH2:21][CH+:22]C1=CC=CC=C1.C[CH+]c1ccccc1.C=Cc1ccccc1.[CH2:10]=[CH:11]C1=CC=CC=C1

OrbPairId : 1131602, Prediction : 3.388602
C[CH+]c1ccccc1.C[CH+:20]C1=CC=CC=C1.C=Cc1ccccc1.[CH2:10]=[CH:11]C1=CC=CC=C1

OrbPairId : 1131500, Prediction : 5.575271

OPReactantPairId: 2019, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3881, Prediction : 4.200064

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

OrbPairId : 909648, Prediction : 9.409568

OPReactantPairId: 2653, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH:21](C1=CC(=C(C=C1)[N+](=O)[O-])F)[CH:22](C)[Br:23].CC[O-:10].CC[O-].CC(CC1=CC(=C(C=C1)[N+](=O)[O-])F)Br

OrbPairId : 2750, Prediction : 11.055825

Neg data
CC[O-:10].CC[O-].CC(Cc1ccc(c(c1)F)[N+](=O)[O-])Br.C[CH:20](CC1=CC(=C(C=C1)[N+](=O)[O-])F)[Br:21]

OrbPairId : 3391041, Prediction : 13.554505

OPReactantPairId: 1491, ReactionConditionsId: 1

NumPos: 1, numNeg: 4, Link

Pos data
[H:20][Br:21].CO[CH:11]=[CH:10]C1=CC=CC=C1.COC=CC1=CC=CC=C1.Br

OrbPairId : 1489, Prediction : 5.220790

Neg data
[H:20][Br:21].COC=Cc1ccccc1.COC=C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.Br

OrbPairId : 286648, Prediction : 6.389098
[H:20][Br:21].COC=Cc1ccccc1.CO[CH:10]=[CH:11]C1=CC=CC=C1.Br

OrbPairId : 137197, Prediction : 8.302982
[H:20][Br:21].COC=Cc1ccccc1.C[O:10]C=CC1=CC=CC=C1.Br

OrbPairId : 97132, Prediction : 8.751942
[H:20][Br:21].COC=Cc1ccccc1.CO[CH:13]=[CH:12][C:11]1=[CH:10]C=CC=C1.Br

OrbPairId : 170221, Prediction : 5.968952

OPReactantPairId: 2411, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][C:21](C)(C1=CC=CC=C1)[CH:22](C)[Br:23].CC(C1=CC=CC=C1)C(C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 2485, Prediction : 14.096078

Neg data
CC(c1ccccc1)C(C)Br.CC(C1=CC=CC=C1)[CH:20](C)[Br:21].CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1834347, Prediction : 14.790990

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 : 13.403564

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

OrbPairId : 1870747, Prediction : 16.231965

OPReactantPairId: 1547, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1543, Prediction : 2.021626

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

OrbPairId : 176872, Prediction : 6.356829

OPReactantPairId: 3759, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH:21](C1=CC(=C(C=C1)[N+](=O)[O-])F)[CH:22](C)[Br:23].CC(CC1=CC(=C(C=C1)[N+](=O)[O-])F)Br.[OH-:10].[OH-]

OrbPairId : 4394, Prediction : 17.096440

Neg data
CC(Cc1ccc(c(c1)F)[N+](=O)[O-])Br.C[CH:20](CC1=CC(=C(C=C1)[N+](=O)[O-])F)[Br:21].[OH-:10].[OH-]

OrbPairId : 5329025, Prediction : 19.744288

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 : -3.164461

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

OrbPairId : 1813698, Prediction : 1.948029

OPReactantPairId: 3386, ReactionConditionsId: 2

NumPos: 1, numNeg: 4, Link

Pos data
C[CH+:20]C.C[CH+]C.C1=CC2=C(C=C1)[C:13](=[CH:12][CH:11]=[CH:10]2)Br.C1=CC2=C(C=C1)C(=CC=C2)Br

OrbPairId : 3977, Prediction : 11.943841

Neg data
C[CH+:20]C.C[CH+]C.c1ccc2c(c1)cccc2Br.C1=CC2=C[CH:10]=[CH:11]C(=C2C=C1)Br

OrbPairId : 4328814, Prediction : 12.111630
C[CH+:20]C.C[CH+]C.c1ccc2c(c1)cccc2Br.[CH:12]1=[CH:13]C2=CC=CC(=C2[CH:10]=[CH:11]1)Br

OrbPairId : 4217588, Prediction : 11.952536
C[CH+:20]C.C[CH+]C.c1ccc2c(c1)cccc2Br.[CH:10]1=[CH:11]C2=CC=CC(=C2C=C1)Br

OrbPairId : 4211563, Prediction : 12.438009
C[CH+:20]C.C[CH+]C.c1ccc2c(c1)cccc2Br.[CH:11]1=[CH:10]C2=CC=CC(=C2C=C1)Br

OrbPairId : 4235515, Prediction : 12.240815

OPReactantPairId: 2394, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2466, Prediction : -2.479887

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

OrbPairId : 1812271, Prediction : 2.776509

OPReactantPairId: 2115, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2153, Prediction : 9.320975

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

OrbPairId : 1144802, Prediction : 9.903074

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 : 13.106623

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

OrbPairId : 1477321, Prediction : 13.218581

OPReactantPairId: 2463, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].CC1CCCCC1(N2CCCC2)[OH:10].CC1CCCCC1(N2CCCC2)O.[OH3+]

OrbPairId : 2540, Prediction : 12.914158

Neg data
[H:20][OH2+:21].CC1CCCCC1([N:10]2CCCC2)O.CC1CCCCC1(N2CCCC2)O.[OH3+]

OrbPairId : 2353076, Prediction : 14.539083

OPReactantPairId: 2956, ReactionConditionsId: 7

NumPos: 1, numNeg: 1, Link

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 : 3089, Prediction : 19.994109

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 : 3116815, Prediction : 20.356337

OPReactantPairId: 3095, ReactionConditionsId: 1

NumPos: 1, numNeg: 4, 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 : -0.584392

Neg data
[H:10][CH2:11][CH+:20]C(C)C1=CC=CC=C1.C[CH+]C(C)c1ccccc1

OrbPairId : 3883995, Prediction : 0.518267
C[CH+]C(C)c1ccccc1.C[CH+:20]C(C)[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 3630006, Prediction : 8.917489
C[CH+]C(C)c1ccccc1.C[CH+:20]C(C)[C:11]1=[CH:10]C=CC=C1

OrbPairId : 3618520, Prediction : 3.710101
C[CH+]C(C)c1ccccc1.C[CH+:20]C(C)[C:12]1=[CH:13]C=C[CH:10]=[CH:11]1

OrbPairId : 3606914, Prediction : -0.057723

OPReactantPairId: 2221, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][OH2+:21].C[O:12][CH:11]=[CH:10]C1=CC=CC=C1.COC=CC1=CC=CC=C1.[OH3+]

OrbPairId : 2271, Prediction : 8.164076

Neg data
[H:20][OH2+:21].COC=Cc1ccccc1.C[O:10]C=CC1=CC=CC=C1.[OH3+]

OrbPairId : 1325015, Prediction : 8.827045
[H:20][OH2+:21].COC=Cc1ccccc1.CO[CH:10]=[CH:11]C1=CC=CC=C1.[OH3+]

OrbPairId : 1353924, Prediction : 9.282711

OPReactantPairId: 1724, ReactionConditionsId: 1

NumPos: 1, numNeg: 4, Link

Pos data
C1=CC2=C(C=C1)[C:13](=[CH:12][CH:11]=[CH:10]2)Br.C1=CC2=C(C=C1)C(=CC=C2)Br.[Br:20][Br:21].BrBr

OrbPairId : 1736, Prediction : 9.641462

Neg data
c1ccc2c(c1)cccc2Br.C1=CC2=C[CH:10]=[CH:11]C(=C2C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 507925, Prediction : 10.897394
c1ccc2c(c1)cccc2Br.[CH:11]1=[CH:10]C2=CC=CC(=C2C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 298047, Prediction : 9.821205
c1ccc2c(c1)cccc2Br.[CH:10]1=[CH:11]C2=CC=CC(=C2C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 241537, Prediction : 10.064366
c1ccc2c(c1)cccc2Br.[CH:12]1=[CH:13]C2=CC=CC(=C2[CH:10]=[CH:11]1)Br.[Br:20][Br:21].BrBr

OrbPairId : 256827, Prediction : 10.809939

OPReactantPairId: 2019, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2052, Prediction : 4.677374

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

OrbPairId : 909613, Prediction : 9.917247

OPReactantPairId: 2186, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2231, Prediction : 13.964361

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

OrbPairId : 1405379, Prediction : 14.200855

OPReactantPairId: 3239, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
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 : 0.391475
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 : -0.367256

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

OrbPairId : 3794523, Prediction : 2.775227

OPReactantPairId: 3087, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
CC(C)[CH:20](CC=C(C)C)[Cl:21].CC(C)C(CC=C(C)C)Cl

OrbPairId : 3342, Prediction : -12.871387

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

OrbPairId : 3503463, Prediction : -11.461340
CC(C)[CH:20](C[CH:10]=[C:11](C)C)[Cl:21].CC(C)C(CC=C(C)C)Cl

OrbPairId : 3503362, Prediction : -10.884347

OPReactantPairId: 3367, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].CC([NH:10]C(CC1=CC=CC=C1)C(=O)O)(O)O.CC(NC(CC1=CC=CC=C1)C(=O)O)(O)O.[OH3+]

OrbPairId : 3955, Prediction : 9.427838

Neg data
[H:20][OH2+:21].CC(NC(Cc1ccccc1)C(=O)O)(O)O.CC(NC(CC1=CC=CC=C1)C(=O)O)([OH:10])O.[OH3+]

OrbPairId : 5557447, Prediction : 10.593439

OPReactantPairId: 3228, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
C1=CC=C(C=C1)C(=O)O[C:13]2=[CH:12][CH:11]=[CH:10]C=C2.C1=CC=C(C=C1)C(=O)OC2=CC=CC=C2.[Br:20][Br:21].BrBr

OrbPairId : 3642, Prediction : 8.931910
C1=CC=C(C=C1)C(=O)O[C:11]2=[CH:10]C=CC=C2.C1=CC=C(C=C1)C(=O)OC2=CC=CC=C2.[Br:20][Br:21].BrBr

OrbPairId : 3643, Prediction : 8.708680

Neg data
c1ccc(cc1)C(=O)Oc2ccccc2.[CH:10]1=[CH:11]C=C(C=C1)C(=O)OC2=CC=CC=C2.[Br:20][Br:21].BrBr

OrbPairId : 3795388, Prediction : 9.117461

OPReactantPairId: 3255, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
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 : 3693, Prediction : 11.319207
C[CH+:20]C.C[CH+]C.C=C[C:11]1=[CH:10]C=CC=C1.C=CC1=CC=CC=C1

OrbPairId : 3694, Prediction : 11.633985

Neg data
C[CH+:20]C.C[CH+]C.C=Cc1ccccc1.[CH2:10]=[CH:11]C1=CC=CC=C1

OrbPairId : 3814271, Prediction : 12.905987