OPReactantPairId: 2199, ReactionConditionsId: 6

NumPos: 2, numNeg: 1, Link

Pos data
C1=CN=C[C:20]#[C:21]1.C1=CN=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 2247, Prediction : 7.610561
C1=CN=C[C:21]#[C:20]1.C1=CN=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 2246, Prediction : 7.469215

Neg data
C1=C[N:21]=[CH:20]C#C1.C1=CN=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 1220490, Prediction : 12.548837

OPReactantPairId: 2918, ReactionConditionsId: 7

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH:21]1CCC[C:3]([CH:22]1[Br:23])([H:2])C=CC.CC=CC1CCCCC1Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 3048, Prediction : 10.660072

Neg data
[H:20][C:21]1(CCCC[CH:22]1[Br:23])C=CC.CC=CC1CCCCC1Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 3297953, Prediction : 10.925306

OPReactantPairId: 3322, ReactionConditionsId: 1

NumPos: 1, numNeg: 4, Link

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

OrbPairId : 3906, Prediction : 1.040622

Neg data
[H:20][CH2:21][C:22](=[NH+:23]O)C.CC(=[NH+]O)C.N[OH:10].NO

OrbPairId : 4122252, Prediction : 11.100915
[H:20][CH2:21][C:22](=[NH+:23]O)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4119318, Prediction : 15.538394
C[C:20](=[NH+:21]O)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4119272, Prediction : 2.717497
[H:20][O:21][NH+]=C(C)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4119033, Prediction : 3.150273

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 : 6.589412

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 : 7.079541

OPReactantPairId: 2032, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3870, Prediction : 14.795890

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

OrbPairId : 938594, Prediction : 15.974037

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 : -1.352474

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 : -0.695776

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 : 10.412066

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

OrbPairId : 874950, Prediction : 11.568477

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 : -0.239141

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 : 4.441034
CC[NH2:10].CCN.CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br

OrbPairId : 1988584, Prediction : 2.553774

OPReactantPairId: 3251, 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.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3687, Prediction : 6.059863

Neg data
COc1cccc2c1cccc2.COC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 4245962, Prediction : 6.318614
COc1cccc2c1cccc2.COC1=C2[CH:10]=[CH:11]C=CC2=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 4179117, Prediction : 6.135540

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 : 6.888856

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

OrbPairId : 529406, Prediction : 7.157347
c1ccc2c(c1)cccc2Br.[CH:11]1=[CH:10]C2=CC=CC(=C2C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 305555, Prediction : 7.465878
c1ccc2c(c1)cccc2Br.[CH:12]1=[CH:13]C2=CC=CC(=C2[CH:10]=[CH:11]1)Br.[Br:20][Br:21].BrBr

OrbPairId : 261669, Prediction : 7.093159
c1ccc2c(c1)cccc2Br.[CH:10]1=[CH:11]C2=CC=CC(=C2C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 244878, Prediction : 7.222163

OPReactantPairId: 1461, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1453, Prediction : 0.593583

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

OrbPairId : 139365, Prediction : 2.063296

OPReactantPairId: 3145, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3515, Prediction : 11.718048

Neg data
[H-].[H-].c1ccc(cc1)CC(=O)CC(=O)[O-].C1=CC=C(C=C1)CC(=O)C[C:20](=[O:21])[O-:10]

OrbPairId : 3791388, Prediction : 14.060745

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 : 18.002765

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

OrbPairId : 883591, Prediction : 19.057336

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 : 1.539332

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 : 1.602531

OPReactantPairId: 1591, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC[CH:20]=[OH+:21].CCC=[OH+].C[CH:10]=[CH:11][OH:12].CC=CO

OrbPairId : 1591, Prediction : 10.767792

Neg data
[H:20][O+:21]=CCC.CCC=[OH+].C[CH:10]=[CH:11][OH:12].CC=CO

OrbPairId : 63215, Prediction : 12.080951

OPReactantPairId: 2300, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2359, Prediction : 14.030740

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

OrbPairId : 1911322, Prediction : 14.669332

OPReactantPairId: 1798, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

Pos data
C1=CC=C(C=C1)[C:20]2=[CH:3][Br+:21]2.C1=CC=C(C=C1)C2=C[Br+]2.[Br-:10].[Br-]

OrbPairId : 1816, Prediction : 11.116368

Neg data
c1ccc(cc1)C2=C[Br+]2.C1=CC=C(C=C1)[C:20]2=[CH:21][Br+]2.[Br-:10].[Br-]

OrbPairId : 362515, Prediction : 12.329605
c1ccc(cc1)C2=C[Br+]2.C1=C[CH:23]=[C:22](C=C1)[C:21]2=[CH:20][Br+]2.[Br-:10].[Br-]

OrbPairId : 361455, Prediction : 11.720006
c1ccc(cc1)C2=C[Br+]2.C1=CC=C(C=C1)[C:21]2=[CH:20][Br+]2.[Br-:10].[Br-]

OrbPairId : 360967, Prediction : 14.084962

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 : 10.794655

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 : 13.218227

OPReactantPairId: 2723, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3235, Prediction : -2.633507

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

OrbPairId : 2681514, Prediction : 6.574623

OPReactantPairId: 3426, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

Pos data
[H:10][CH:11]([CH+:20]C)OC1=CC=CC=C1.C[CH+]COC1=CC=CC=C1

OrbPairId : 4028, Prediction : 4.856879

Neg data
C[CH+]COc1ccccc1.C[CH+:20]CO[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 4541450, Prediction : 8.390351
C[CH+]COc1ccccc1.C[CH+:20]C[O:12][C:11]1=[CH:10]C=CC=C1

OrbPairId : 4490538, Prediction : 7.618521

OPReactantPairId: 3337, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][F:21].[CH2:10]=[CH:11]OC1=CC=CC=C1.C=COC1=CC=CC=C1.F

OrbPairId : 3921, Prediction : 3.044942

Neg data
[H:20][F:21].C=COc1ccccc1.C=C[O:12][C:11]1=[CH:10]C=CC=C1.F

OrbPairId : 4214575, Prediction : 5.391317

OPReactantPairId: 2019, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2052, Prediction : 2.681859

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

OrbPairId : 903527, Prediction : 10.205793

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 : 9.645353

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 : 10.835413

OPReactantPairId: 1941, ReactionConditionsId: 1

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 : 1968, Prediction : 6.494222

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 : 1365163, Prediction : 7.095895
COc1ccc2ccccc2c1Br.COC1=C(C2=C([CH:10]=[CH:11]C=C2)C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 1296760, Prediction : 7.497356

OPReactantPairId: 1521, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC1(CC[CH+:20][C:11]1(C)[CH3:10])C.CC1(CC[CH+]C1(C)C)C

OrbPairId : 1515, Prediction : -5.775098

Neg data
[H:10][CH:11]1CC(C([CH+:20]1)(C)C)(C)C.CC1(CC[CH+]C1(C)C)C

OrbPairId : 166711, Prediction : 3.438003

OPReactantPairId: 2971, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3104, Prediction : 14.634919

Neg data
[H:20][C:21](C)(C)[C:22](CC)(CC)[N+:23](C)(C)C.CCC(CC)(C(C)C)[N+](C)(C)C.[OH-:10].[OH-]

OrbPairId : 3200251, Prediction : 14.897490
CC[C:20](CC)(C(C)C)[N+:21](C)(C)C.CCC(CC)(C(C)C)[N+](C)(C)C.[OH-:10].[OH-]

OrbPairId : 3200136, Prediction : 15.275551