OPReactantPairId: 2161, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2204, Prediction : 12.219721

Neg data
C(C[O-])[CH2:20][Br:21].C(C[O-])CBr.[NH2-:10].[NH2-]

OrbPairId : 1134172, Prediction : 12.228895

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 : 5.783371

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

OrbPairId : 2951598, Prediction : 11.073908
CC[O-:10].CC[O-].C[C:20](=[O:21])CBr.CC(=O)CBr

OrbPairId : 2951520, Prediction : 8.135132

OPReactantPairId: 2621, ReactionConditionsId: 3

NumPos: 1, numNeg: 8, Link

Pos data
C[C:20](CCC=C[N-]C)([NH+:21]1CCCC1)[OH:10].CC(CCC=C[N-]C)([NH+]1CCCC1)O

OrbPairId : 2715, Prediction : -0.196537

Neg data
[H:20][CH:21]1CC[NH+:23]([CH2:22]1)C(C)(CCC=C[N-]C)O.CC(CCC=C[N-:10]C)([NH+]1CCCC1)O

OrbPairId : 2562838, Prediction : 1.286969
[H:20][CH:21]1CC[NH+:23]([CH2:22]1)C(C)(CCC=C[N-:10]C)O.CC(CCC=C[N-]C)([NH+]1CCCC1)O

OrbPairId : 2562759, Prediction : 1.286969
[H:20][N+:21]1(CCCC1)C(C)(CCC=C[N-]C)O.CC(CCC=C[N-:10]C)([NH+]1CCCC1)O

OrbPairId : 2560956, Prediction : 4.910599
[H:20][N+:21]1(CCCC1)C(C)(CCC=C[N-:10]C)O.CC(CCC=C[N-]C)([NH+]1CCCC1)O

OrbPairId : 2560890, Prediction : 4.910599
[H:20][CH2:21][C:22](CCC=C[N-]C)([NH+:23]1CCCC1)O.CC(CCC=C[N-:10]C)([NH+]1CCCC1)O

OrbPairId : 2567732, Prediction : 4.066274
[H:20][CH2:21][C:22](CCC=C[N-:10]C)([NH+:23]1CCCC1)O.CC(CCC=C[N-]C)([NH+]1CCCC1)O

OrbPairId : 2567663, Prediction : 4.066274
CC(CCC=C[N-:10]C)([NH+]1CCCC1)O.C[C:20](CCC=C[N-]C)([NH+:21]1CCCC1)O

OrbPairId : 2567599, Prediction : -0.049590
C[C:20](CCC=C[N-:10]C)([NH+:21]1CCCC1)O.CC(CCC=C[N-]C)([NH+]1CCCC1)O

OrbPairId : 2567533, Prediction : 2.393148

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 : 16.676215

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 : 17.880600

OPReactantPairId: 1847, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
COC(=O)C1CC[C:20](=[OH+:21])CC1.COC(=O)C1CCC(=[OH+])CC1.C(C[OH:10])O.C(CO)O

OrbPairId : 1868, Prediction : 2.887943

Neg data
[H:20][O+:21]=C1CCC(CC1)C(=O)OC.COC(=O)C1CCC(=[OH+])CC1.C(C[OH:10])O.C(CO)O

OrbPairId : 835608, Prediction : 3.134459

OPReactantPairId: 1816, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC[C:20](=[NH2+:21])OCC.CCC(=[NH2+])OCC.CC[OH:10].CCO

OrbPairId : 1835, Prediction : -2.901181

Neg data
[H:20][NH+:21]=C(CC)OCC.CCC(=[NH2+])OCC.CC[OH:10].CCO

OrbPairId : 439253, Prediction : -1.852295

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 : -5.452017

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

OrbPairId : 4082321, Prediction : -4.307244

OPReactantPairId: 2813, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2923, Prediction : 2.762206

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

OrbPairId : 2949256, Prediction : 3.427063

OPReactantPairId: 1921, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

Pos data
CO[C:13]1=[C:12]2C=CC=C[C:11]2=[CH:10]C=C1.COC1=C2C=CC=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 3655, Prediction : 1.051949

Neg data
COc1cccc2c1cccc2.COC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 1120483, Prediction : 1.362386
COc1cccc2c1cccc2.COC1=C2[CH:10]=[CH:11]C=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 1038871, Prediction : 1.320168

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 : -0.595199

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 : -0.488115

OPReactantPairId: 3796, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

Pos data
[H:20][O:21]C.CC[NH2+]C(C)(C)[O-:10].CC[NH2+]C(C)(C)[O-].CO

OrbPairId : 4437, Prediction : -3.735146

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

OrbPairId : 5625290, Prediction : -0.580905
[H:20][CH2:21][CH2:22][NH2+:23]C(C)(C)[O-].CC[NH2+]C(C)(C)[O-:10].CO.CO

OrbPairId : 5607971, Prediction : -3.426045
[H:20][NH+:21](CC)C(C)(C)[O-].CC[NH2+]C(C)(C)[O-:10].CO.CO

OrbPairId : 5607151, Prediction : 2.925331

OPReactantPairId: 2534, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
CC(=CCC[C:20](C)([NH+:21]1CCCC1)[OH:10])[O-].CC(=CCCC(C)([NH+]1CCCC1)O)[O-]

OrbPairId : 2621, Prediction : -0.197350

Neg data
[H:20][N+:21]1(CCCC1)C(C)(CCC=C(C)[O-])O.C[C:11](=[CH:10]CCC(C)([NH+]1CCCC1)O)[O-]

OrbPairId : 2127792, Prediction : 0.073402

OPReactantPairId: 2719, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
C[C:20]1(OCC(=O)[O:21]1)[O-:10].CC1(OCC(=O)O1)[O-]

OrbPairId : 2820, Prediction : 0.494201

Neg data
[H:20][CH:21]1[C:22](=[O:23])OC(O1)(C)[O-:10].CC1(OCC(=O)O1)[O-]

OrbPairId : 2726336, Prediction : 1.034933

OPReactantPairId: 3214, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3600, Prediction : -5.339120

Neg data
[H:20][CH2:21][CH:22]=[N:23]O.CC=[N:10]O.CC(=O)OC(=O)C.CC(=O)OC(=O)C

OrbPairId : 3769293, Prediction : -4.008051
CC=[N:10]O.CC=NO.C[C:20](=[O:21])OC(=O)C.CC(=O)OC(=O)C

OrbPairId : 3768825, Prediction : -4.026272

OPReactantPairId: 2269, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3818, Prediction : 4.872446

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

OrbPairId : 1383319, Prediction : 5.984922

OPReactantPairId: 2638, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2735, Prediction : -9.447050

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

OrbPairId : 2518062, Prediction : -8.609337
[H:20][O:21]C(=O)C.C[C:11](=[CH2:10])N1CCCC1.CC(=C)N1CCCC1.CC(=O)O

OrbPairId : 2413942, Prediction : -8.789283

OPReactantPairId: 3064, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3221, Prediction : 0.000638

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

OrbPairId : 3407695, Prediction : 0.183733

OPReactantPairId: 3410, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][F:21].[CH2:10]=[CH:11]CC1=CC=CC=C1.C=CCC1=CC=CC=C1.F

OrbPairId : 4005, Prediction : -2.945367

Neg data
[H:20][F:21].C=CCc1ccccc1.C=CC[C:12]1=[CH:13]C=C[CH:10]=[CH:11]1.F

OrbPairId : 4486795, Prediction : -2.931563

OPReactantPairId: 1909, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CCN(CC)[C:20](=[OH+:21])C.CCN(CC)C(=[OH+])C.CC[OH:10].CCO

OrbPairId : 1935, Prediction : 4.057654

Neg data
CC[N:10](CC)[C:20](=[OH+:21])C.CCN(CC)C(=[OH+])C.CCO.CCO

OrbPairId : 683942, Prediction : 6.613323

OPReactantPairId: 2913, ReactionConditionsId: 7

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][O:21][C:1](=[CH:3]C(=O)C)CC1=CC=CC=C1.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.CC(=O)C=C(CC1=CC=CC=C1)O

OrbPairId : 3038, Prediction : 6.940799

Neg data
CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.CC(=O)C=C(Cc1ccccc1)O.C[C:22](=[O:23])[CH:21]=[C:20](CC1=CC=CC=C1)O

OrbPairId : 3447025, Prediction : 9.418641

OPReactantPairId: 2391, ReactionConditionsId: 1

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 : 3384, Prediction : 10.360497

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

OrbPairId : 1762195, Prediction : 11.417551

OPReactantPairId: 3661, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 4284, Prediction : 10.524208
CC([CH:20](C)[Br:21])Br.CC(C(C)Br)Br.[OH-:10].[OH-]

OrbPairId : 4283, Prediction : 7.617931

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

OrbPairId : 5223508, Prediction : 9.806361

OPReactantPairId: 1828, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 1848, Prediction : 3.745910

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

OrbPairId : 474266, Prediction : 5.764726
[H:20][CH:21]([CH:22]=[OH+:23])O.C(C=[OH+])O.C(C=O)[OH:10].C(C=O)O

OrbPairId : 480622, Prediction : 5.210353

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 : 9.810891

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 : 10.300442

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 : 1.140353

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

OrbPairId : 565969, Prediction : 2.183376
c1ccc2c(c1)cccc2Br.[CH:11]1=[CH:10]C2=CC=CC(=C2C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 342908, Prediction : 1.863449
c1ccc2c(c1)cccc2Br.[CH:12]1=[CH:13]C2=CC=CC(=C2[CH:10]=[CH:11]1)Br.[Br:20][Br:21].BrBr

OrbPairId : 301129, Prediction : 1.879648
c1ccc2c(c1)cccc2Br.[CH:10]1=[CH:11]C2=CC=CC(=C2C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 285578, Prediction : 1.765639

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 : 2.470826

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

OrbPairId : 360093, Prediction : 4.767111
C[CH+]CCCCc1ccccc1.C[CH+:20]CCCC[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 384102, Prediction : 4.884424

OPReactantPairId: 3591, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 4209, Prediction : 10.048286
CC([CH2:20][Br:21])O.CC(CBr)O.[OH-:10].[OH-]

OrbPairId : 4207, Prediction : 10.559970

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

OrbPairId : 5077691, Prediction : 10.304658

OPReactantPairId: 3151, ReactionConditionsId: 6

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3521, Prediction : 3.386545

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

OrbPairId : 3636729, Prediction : 3.535719
CC(C(C)Br)[O-:10].CC([CH:20](C)[Br:21])[O-]

OrbPairId : 3636629, Prediction : 3.668870

OPReactantPairId: 1938, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CO[C:11]1=[CH:10]C2=C(C=CC=C2)C=C1.COC1=CC2=C(C=CC=C2)C=C1.[Br:20][Br:21].BrBr

OrbPairId : 1966, Prediction : 1.826825

Neg data
COc1ccc2ccccc2c1.COC1=CC2=C([CH:10]=[CH:11]C=C2)C=C1.[Br:20][Br:21].BrBr

OrbPairId : 1231331, Prediction : 1.933558

OPReactantPairId: 3237, 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.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3663, Prediction : -2.142191

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

OrbPairId : 4106912, Prediction : -1.107561
c1ccc2c(c1)cccc2Br.[CH:11]1=[CH:10]C2=CC=CC(=C2C=C1)Br.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3906264, Prediction : -1.422142
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 : 3870759, Prediction : -1.426257
c1ccc2c(c1)cccc2Br.[CH:10]1=[CH:11]C2=CC=CC(=C2C=C1)Br.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3857439, Prediction : -1.505767