OPReactantPairId: 1672, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20]C.C[CH+]C.C1=CC=C(C=C1)[NH2:10].C1=CC=C(C=C1)N

OrbPairId : 1679, Prediction : 13.900404

Neg data
C[CH+:20]C.C[CH+]C.c1ccc(cc1)N.[CH:12]1=[CH:13]C=C([CH:10]=[CH:11]1)N

OrbPairId : 165311, Prediction : 15.347563

OPReactantPairId: 2490, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2570, Prediction : 6.730744

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

OrbPairId : 2049842, Prediction : 10.274403

OPReactantPairId: 3200, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3585, Prediction : -4.120324

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

OrbPairId : 3689376, Prediction : -3.425079
[H:20][CH2:21][C:22](=[N:23]O)C.CC(=[N:10]O)C.CC(=O)OC(=O)C.CC(=O)OC(=O)C

OrbPairId : 3687710, Prediction : -4.108379

OPReactantPairId: 3353, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3940, Prediction : 13.291806

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

OrbPairId : 4222590, Prediction : 13.394149

OPReactantPairId: 3424, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][F:21].[CH2:10]=[CH:11]COC1=CC=CC=C1.C=CCOC1=CC=CC=C1.F

OrbPairId : 4026, Prediction : 1.865290

Neg data
[H:20][F:21].C=CCOc1ccccc1.C=CC[O:12][C:11]1=[CH:10]C=CC=C1.F

OrbPairId : 4396204, Prediction : 5.707544

OPReactantPairId: 1596, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1596, Prediction : 2.937733

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

OrbPairId : 122475, Prediction : 3.051508

OPReactantPairId: 2517, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
C[C:20]([C:21]#N)([O-:10])OC.CC(C#N)([O-])OC

OrbPairId : 2604, Prediction : 11.999255

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

OrbPairId : 1974203, Prediction : 12.781490

OPReactantPairId: 1735, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CCO[C:13]1=[C:12]([CH:11]=[CH:10]C=C1)Br.CCOC1=C(C=CC=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 1748, Prediction : 8.781859

Neg data
CCOc1ccccc1Br.CCOC1=C([CH:13]=[CH:12][CH:11]=[CH:10]1)Br.[Br:20][Br:21].BrBr

OrbPairId : 453315, Prediction : 11.130460

OPReactantPairId: 1921, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, 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 : 9.296869

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

OrbPairId : 1081446, Prediction : 9.449398

OPReactantPairId: 1678, ReactionConditionsId: 1

NumPos: 2, numNeg: 2, 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 : 10.410796
CC(=C)C[OH:10].CC(=C)CO.C[C+:20](C)CO.C[C+](C)CO

OrbPairId : 1687, Prediction : 12.781508

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

OrbPairId : 157032, Prediction : 13.077248
C[C:10](=[CH2:11])CO.CC(=C)CO.C[C+:20](C)CO.C[C+](C)CO

OrbPairId : 148644, Prediction : 11.362649

OPReactantPairId: 3251, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, 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 : 4.686670

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 : 3970038, Prediction : 4.843424

OPReactantPairId: 2600, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2694, Prediction : 13.242686

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

OrbPairId : 2150560, Prediction : 14.185346

OPReactantPairId: 3408, ReactionConditionsId: 2

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 4003, Prediction : 13.471125

Neg data
C[CH+:20]C.C[CH+]C.COc1cccc2c1cccc2.COC1=C2C=C[CH:10]=[CH:11]C2=CC=C1

OrbPairId : 4938124, Prediction : 13.645368
C[CH+:20]C.C[CH+]C.COc1cccc2c1cccc2.COC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1

OrbPairId : 4834915, Prediction : 13.598473
C[CH+:20]C.C[CH+]C.COc1cccc2c1cccc2.COC1=C2[CH:10]=[CH:11]C=CC2=CC=C1

OrbPairId : 4740549, Prediction : 13.502084

OPReactantPairId: 2172, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2216, Prediction : -5.502842

Neg data
[CH:11]1=[CH:10][CH:20]([N-]C=C1)[NH2:21].C1=CC([N-]C=C1)N

OrbPairId : 1183803, Prediction : -2.957937

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 : 25.823436

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

OrbPairId : 873447, Prediction : 26.711592

OPReactantPairId: 1921, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, 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 : 1947, Prediction : 9.570056

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

OrbPairId : 1071985, Prediction : 9.723278

OPReactantPairId: 3576, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4190, Prediction : 22.761321

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

OrbPairId : 4864485, Prediction : 23.470367

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 : 13.470271

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

OrbPairId : 1144802, Prediction : 14.356425

OPReactantPairId: 1735, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
CCO[C:13]1=[C:12]([CH:11]=[CH:10]C=C1)Br.CCOC1=C(C=CC=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 3624, Prediction : 8.532790

Neg data
CCOc1ccccc1Br.CCOC1=C([CH:13]=[CH:12][CH:11]=[CH:10]1)Br.[Br:20][Br:21].BrBr

OrbPairId : 440659, Prediction : 10.873437

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 : 13.304554

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

OrbPairId : 2353076, Prediction : 14.444745

OPReactantPairId: 2517, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[C:20]([C:21]#N)([O-:10])OC.CC(C#N)([O-])OC

OrbPairId : 3349, Prediction : 12.657371

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

OrbPairId : 1968999, Prediction : 13.418808

OPReactantPairId: 2412, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2484, Prediction : 17.023664

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

OrbPairId : 1737201, Prediction : 17.388168