OPReactantPairId: 1524, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1519, Prediction : 2.734473

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

OrbPairId : 63676, Prediction : 2.991828

OPReactantPairId: 3249, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 3684, Prediction : -0.094055
[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)O.C1=CC=C(C=C1)O.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3683, Prediction : -1.037515

Neg data
c1ccc(cc1)O.C1=CC=C(C=C1)[OH:10].[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3986541, Prediction : 0.320769

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 : 8.582229

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

OrbPairId : 2951598, Prediction : 10.797534
CC[O-:10].CC[O-].C[C:20](=[O:21])CBr.CC(=O)CBr

OrbPairId : 2951520, Prediction : 9.790583

OPReactantPairId: 2804, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

Pos data
CC(=O)OC(=O)CC[C:20](=[O:21])Cl.CC(=O)OC(=O)CCC(=O)Cl.C[O-:10].C[O-]

OrbPairId : 2913, Prediction : 9.600135

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

OrbPairId : 3071148, Prediction : 9.746026
C[C:20](=[O:21])OC(=O)CCC(=O)Cl.CC(=O)OC(=O)CCC(=O)Cl.C[O-:10].C[O-]

OrbPairId : 3070855, Prediction : 10.038497

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 : 1.854919

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

OrbPairId : 2038217, Prediction : 4.923033

OPReactantPairId: 1902, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1928, Prediction : 12.780012

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

OrbPairId : 669181, Prediction : 13.447742

OPReactantPairId: 1835, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][O:21]C(=O)CCC=O.CC[NH2:10].CCN.C(CC(=O)O)C=O

OrbPairId : 1856, Prediction : -3.506298

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

OrbPairId : 605868, Prediction : -2.484829

OPReactantPairId: 1961, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
CCC(=O)N[C:13]1=[C:12]([CH:11]=[CH:10]C=C1)Br.CCC(=O)NC1=C(C=CC=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 3633, Prediction : 1.266510

Neg data
CCC(=O)Nc1ccccc1Br.CCC(=O)NC1=C([CH:13]=[CH:12][CH:11]=[CH:10]1)Br.[Br:20][Br:21].BrBr

OrbPairId : 1333176, Prediction : 1.902913

OPReactantPairId: 2586, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][O:21]C(=O)CCC=O.C[NH2:10].CN.C(CC(=O)O)C=O

OrbPairId : 2679, Prediction : -3.574790

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

OrbPairId : 2320290, Prediction : -2.622738

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 : 6.184812

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

OrbPairId : 944212, Prediction : 8.536903
[H:20][OH2+:21].COC[CH:10]=[CH2:11].COCC=C.[OH3+]

OrbPairId : 955530, Prediction : 6.933795

OPReactantPairId: 2021, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].CC[C:1](=[NH:10])[OH:2].CCC(=N)O.[OH3+]

OrbPairId : 2054, Prediction : 9.131566

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

OrbPairId : 936294, Prediction : 9.188395

OPReactantPairId: 3331, ReactionConditionsId: 1

NumPos: 1, numNeg: 5, Link

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

OrbPairId : 3915, Prediction : -1.296636

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

OrbPairId : 4139137, Prediction : 8.423702
[H:20][CH2:21][CH:22]=[NH+:23]O.CC=[NH+]O.[NH2:10]O.NO

OrbPairId : 4136125, Prediction : 11.746380
C[CH:20]=[NH+:21]O.CC=[NH+]O.[NH2:10]O.NO

OrbPairId : 4136090, Prediction : 0.966445
[H:20][O:21][NH+]=CC.CC=[NH+]O.[NH2:10]O.NO

OrbPairId : 4135881, Prediction : 0.324602
[H:20][CH2:21][CH:22]=[NH+:23][OH:10].CC=[NH+]O.NO.NO

OrbPairId : 4126301, Prediction : -0.703873

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 : 6.863848

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

OrbPairId : 5290483, Prediction : 6.932108

OPReactantPairId: 2638, ReactionConditionsId: 3

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 2735, Prediction : -8.639080

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

OrbPairId : 2518062, Prediction : -8.223656
[H:20][O:21]C(=O)C.C[C:11](=[CH2:10])N1CCCC1.CC(=C)N1CCCC1.CC(=O)O

OrbPairId : 2413942, Prediction : -8.587069
C[C:21](=[CH2:20])N1CCCC1.CC(=C)N1CCCC1.CC(=O)O.CC(=O)O

OrbPairId : 2405318, Prediction : -8.308637

OPReactantPairId: 2261, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3815, Prediction : 2.190274

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

OrbPairId : 1344734, Prediction : 8.409560

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 : 1.260291

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

OrbPairId : 3407695, Prediction : 1.411535

OPReactantPairId: 1631, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1632, Prediction : 5.787836

Neg data
C[CH+:20]C.C[CH+]C.CC(C)c1ccccc1.CC(C)[C:11]1=[CH:10]C=CC=C1

OrbPairId : 254977, Prediction : 6.066709

OPReactantPairId: 3117, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3476, Prediction : 12.502600

Neg data
[H-].[H-:10].[H:20][O:21]C(=CC(=O)O)CC1=CC=CC=C1.c1ccc(cc1)CC(=CC(=O)O)O

OrbPairId : 3536905, Prediction : 15.314175

OPReactantPairId: 3667, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][O:21]C(=O)C=C(CC1=CC=CC=C1)O.C1=CC=C(C=C1)CC(=CC(=O)O)O.[OH-:10].[OH-]

OrbPairId : 4290, Prediction : 9.356734

Neg data
[H:20][O:21]C(=CC(=O)O)CC1=CC=CC=C1.c1ccc(cc1)CC(=CC(=O)O)O.[OH-:10].[OH-]

OrbPairId : 5237744, Prediction : 12.304268

OPReactantPairId: 3225, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
CO[C:11]1=[CH:10]C=CC(=C1)[N+](=O)[O-].COC1=CC=CC(=C1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 3635, Prediction : 1.214939
CO[C:13]1=[CH:12][CH:11]=[CH:10]C(=C1)[N+](=O)[O-].COC1=CC=CC(=C1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 3634, Prediction : -3.422419

Neg data
COc1cccc(c1)[N+](=O)[O-].C[O:12][C:11]1=[CH:10]C(=CC=C1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 3846010, Prediction : -0.047455

OPReactantPairId: 2140, ReactionConditionsId: 6

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.[NH2-:10].[NH2-]

OrbPairId : 2180, Prediction : 13.377286

Neg data
[H:20][C:21]1(CCCC[CH:22]1[Br:23])C=CC.CC=CC1CCCCC1Br.[NH2-:10].[NH2-]

OrbPairId : 1501205, Prediction : 13.621915

OPReactantPairId: 3381, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20]CCCO[C:11]1=[CH:10]C=CC=C1.C[CH+]CCCOC1=CC=CC=C1

OrbPairId : 3972, Prediction : 3.724089

Neg data
C[CH+]CCCOc1ccccc1.C[CH+:20]CCCO[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 4491014, Prediction : 5.170076

OPReactantPairId: 2163, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH:21]1CC=CC([CH:22]1[Br:23])C.CC1C=CCCC1Br.[NH2-:10].[NH2-]

OrbPairId : 2206, Prediction : 13.539174

Neg data
[H:20][C:21]1(C=CCC[CH:22]1[Br:23])C.CC1C=CCCC1Br.[NH2-:10].[NH2-]

OrbPairId : 1362274, Prediction : 13.745414

OPReactantPairId: 2019, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2052, Prediction : 2.535523

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

OrbPairId : 903527, Prediction : 8.316466

OPReactantPairId: 1593, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1593, Prediction : 0.764652

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

OrbPairId : 74315, Prediction : 1.633841

OPReactantPairId: 1596, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 1596, Prediction : 0.669047

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

OrbPairId : 130434, Prediction : 1.267913
CC[CH+:20]C(C)[CH:11]=[O:10].CC[CH+]C(C)C=O

OrbPairId : 113102, Prediction : 1.566506

OPReactantPairId: 1684, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
C[CH+:20]CC[C:11]1=[CH:10]C=CC=C1.C[CH+]CCC1=CC=CC=C1

OrbPairId : 1694, Prediction : 2.888277

Neg data
C[CH+]CCc1ccccc1.C[CH+:20]CC[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 323714, Prediction : 3.460896
C[CH+]CCc1ccccc1.C[CH+:20]CC[C:12]1=[CH:13]C=C[CH:10]=[CH:11]1

OrbPairId : 307319, Prediction : 2.988520