OPReactantPairId: 1672, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, 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 : -1.078767

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 : 162667, Prediction : 0.645221
C[CH+:20]C.C[CH+]C.c1ccc(cc1)N.[CH:10]1=[CH:11]C=C(C=C1)N

OrbPairId : 154479, Prediction : -0.599880

OPReactantPairId: 1901, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1927, Prediction : -6.636663

Neg data
c1ccc2ccccc2c1.[CH:10]1=[CH:11]C2=C(C=C1)C=CC=C2.[Br:20][Br:21].BrBr

OrbPairId : 639475, Prediction : -4.434386

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 : -12.390166

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

OrbPairId : 428814, Prediction : -6.975699

OPReactantPairId: 2267, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2324, Prediction : 1.049488

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

OrbPairId : 1408060, Prediction : 1.334734

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 : 0.475607

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

OrbPairId : 1451412, Prediction : 1.154411

OPReactantPairId: 3244, ReactionConditionsId: 2

NumPos: 2, numNeg: 3, Link

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

OrbPairId : 3676, Prediction : -7.813468
[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)CC=CCO.C1=CC=C(C=C1)CC=CCO.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3675, Prediction : -9.143297

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

OrbPairId : 3997571, Prediction : -7.572207
c1ccc(cc1)CC=CCO.C1=CC=C(C=C1)C[CH:11]=[CH:10]CO.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3961867, Prediction : -8.089827
c1ccc(cc1)CC=CCO.[CH:11]1=[CH:10]C=C(C=C1)CC=CCO.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3851634, Prediction : -8.691581

OPReactantPairId: 3252, ReactionConditionsId: 2

NumPos: 1, numNeg: 3, Link

Pos data
C[C:13]1=[C:12]2C=CC=C[C:11]2=[CH:10]C=C1.CC1=C2C=CC=CC2=CC=C1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3688, Prediction : -8.236055

Neg data
Cc1cccc2c1cccc2.CC1=C2C=C[CH:10]=[CH:11]C2=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 4193399, Prediction : -7.655144
Cc1cccc2c1cccc2.CC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 4140284, Prediction : -8.063760
Cc1cccc2c1cccc2.CC1=C2[CH:10]=[CH:11]C=CC2=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 4083532, Prediction : -7.587807

OPReactantPairId: 3641, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4262, Prediction : 1.465765

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

OrbPairId : 5179551, Prediction : 2.232808

OPReactantPairId: 2312, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
CCCN1[C:20](=[OH+:21])C2=C(C1=O)C=CC=C2.CCCN1C(=[OH+])C2=C(C1=O)C=CC=C2.[OH2:10].O

OrbPairId : 3804, Prediction : 2.617347

Neg data
[H:20][O+:21]=C1C2=C(C=CC=C2)C(=O)N1CCC.CCCN1C(=[OH+])c2ccccc2C1=O.[OH2:10].O

OrbPairId : 2997615, Prediction : 3.104788

OPReactantPairId: 1724, ReactionConditionsId: 2

NumPos: 1, numNeg: 3, 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 : -5.048043

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

OrbPairId : 529406, Prediction : -4.891800
c1ccc2c(c1)cccc2Br.[CH:11]1=[CH:10]C2=CC=CC(=C2C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 305555, Prediction : -4.405578
c1ccc2c(c1)cccc2Br.[CH:10]1=[CH:11]C2=CC=CC(=C2C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 244878, Prediction : -4.526238

OPReactantPairId: 2731, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1.[CH2:20]=[CH:21][C:22]#[N:23].C=CC#N

OrbPairId : 2834, Prediction : -16.184486

Neg data
C[C:21](=[CH2:20])N1CCCC1.CC(=C)N1CCCC1.C=CC#N.C=CC#N

OrbPairId : 2751203, Prediction : -15.480117

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 : 4.270037

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

OrbPairId : 1362274, Prediction : 4.576905

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 : -0.021444

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 : 2.216479

OPReactantPairId: 2258, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2315, Prediction : -2.782756

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

OrbPairId : 1372778, Prediction : -1.751768

OPReactantPairId: 3553, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4166, Prediction : -3.577567

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

OrbPairId : 5782141, Prediction : -2.235736

OPReactantPairId: 2251, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2304, Prediction : -8.732527

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

OrbPairId : 1536063, Prediction : -5.349657

OPReactantPairId: 2212, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2313, Prediction : 1.149331

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

OrbPairId : 1262968, Prediction : 2.926970

OPReactantPairId: 2909, ReactionConditionsId: 7

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3034, Prediction : -0.535196

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

OrbPairId : 3426048, Prediction : -0.208562

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 : -6.577952

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

OrbPairId : 478297, Prediction : -6.503853

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 : 0.478169

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

OrbPairId : 2167597, Prediction : 1.155186

OPReactantPairId: 1645, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 1646, Prediction : -0.632067

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

OrbPairId : 237130, Prediction : 1.533466
CCN.CCN.CC[N:10](CC)[C:20](=[OH+:21])C.CCN(CC)C(=[OH+])C

OrbPairId : 127492, Prediction : 0.009681

OPReactantPairId: 1965, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3730, Prediction : 3.591741

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

OrbPairId : 908008, Prediction : 4.283332

OPReactantPairId: 1931, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

Pos data
C1=C(C=C([C:11](=[CH:10]1)O)Br)Br.C1=C(C=C(C(=C1)O)Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 3630, Prediction : -5.553506

Neg data
c1cc(c(cc1Br)Br)O.C1=C([CH:10]=[C:11](C(=C1)O)Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 755202, Prediction : -5.049329
c1cc(c(cc1Br)Br)O.[CH:10]1=[C:11](C=C(C(=C1)O)Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 701367, Prediction : -5.457621

OPReactantPairId: 2858, ReactionConditionsId: 7

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][C:21]1(CCCC[CH:22]1[Br:23])Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.C1CCC(C(C1)Br)Br

OrbPairId : 2975, Prediction : -0.943170

Neg data
[H:20][CH:21]1CCCC([CH:22]1[Br:23])Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.C1CCC(C(C1)Br)Br

OrbPairId : 3141619, Prediction : -0.646216