Misranked Orb Pair Display

OPReactantPairId: 3367, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3121, Prediction : 11.029539

Neg data

[H:20][O:21]C(C)CC#N.CC[O-:10].CC[O-].CC(CC#N)O

OrbPairId : 13876766, Prediction : 12.081837

OPReactantPairId: 2745, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

CC[O-:10].CC[O-].c1cc[c:20]([c:21](c1)[N+](=O)[O-])Cl.c1ccc(c(c1)[N+](=O)[O-])Cl

OrbPairId : 2005, Prediction : 1.795917

Neg data

CC[O-:10].CC[O-].c1ccc(c(c1)[N+:20](=[O:21])[O-])Cl.c1ccc(c(c1)[N+](=O)[O-])Cl

OrbPairId : 12175430, Prediction : 5.045831

OPReactantPairId: 2380, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1600, Prediction : 8.360650

Neg data

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

OrbPairId : 11269062, Prediction : 13.418313

OPReactantPairId: 2648, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2378, Prediction : 12.157542

Neg data

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

OrbPairId : 11951679, Prediction : 14.943426

OPReactantPairId: 3581, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:20][CH:21](C#N)C(C)O.CC(CC#N)O.[OH-:10].[OH-]

OrbPairId : 3355, Prediction : 21.489511

Neg data

[H:20][O:21]C(C)CC#N.CC(CC#N)O.[OH-:10].[OH-]

OrbPairId : 14519176, Prediction : 22.321047

OPReactantPairId: 1574, ReactionConditionsId: 1

NumPos: 1, numNeg: 5

Pos data

C[CH+:20]C.C[CH+]C.c1ccc(cc1)[NH2:10].c1ccc(cc1)N

OrbPairId : 723, Prediction : 7.405649

Neg data

C[CH+:20]C.C[CH+]C.c1ccc([cH:10][cH:11]1)N.c1ccc(cc1)N

OrbPairId : 9536238, Prediction : 10.024773

C[CH+:20]C.C[CH+]C.[cH:10]1[cH:11][cH:12][c:13](cc1)N.c1ccc(cc1)N

OrbPairId : 9444919, Prediction : 10.298213

C[CH+:20]C.C[CH+]C.c1c[cH:10][c:11](cc1)N.c1ccc(cc1)N

OrbPairId : 9432880, Prediction : 12.691378

C[CH+:20]C.C[CH+]C.[cH:12]1[cH:13]cc([cH:10][cH:11]1)N.c1ccc(cc1)N

OrbPairId : 9321948, Prediction : 10.809798

C[CH+:20]C.C[CH+]C.[cH:10]1[cH:11]cc(cc1)N.c1ccc(cc1)N

OrbPairId : 9313884, Prediction : 9.275588

OPReactantPairId: 3709, ReactionConditionsId: 2

NumPos: 2, numNeg: 5

Pos data

c1c[cH:10][c:11](cc1)CC=CCO.c1ccc(cc1)CC=CCO.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3505, Prediction : -2.475718

[cH:10]1[cH:11][cH:12][c:13](cc1)CC=CCO.c1ccc(cc1)CC=CCO.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3503, Prediction : -0.835645

Neg data

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

OrbPairId : 15088020, Prediction : 3.029929

c1ccc(cc1)C[CH:11]=[CH:10]CO.c1ccc(cc1)CC=CCO.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 15059847, Prediction : 1.203745

c1ccc(cc1)C[CH:10]=[CH:11]CO.c1ccc(cc1)CC=CCO.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 15054564, Prediction : 0.626569

[cH:12]1[cH:13]cc([cH:10][cH:11]1)CC=CCO.c1ccc(cc1)CC=CCO.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 14932846, Prediction : -1.582246

[cH:10]1[cH:11]cc(cc1)CC=CCO.c1ccc(cc1)CC=CCO.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 14928786, Prediction : -2.302948

OPReactantPairId: 1513, ReactionConditionsId: 1

NumPos: 2, numNeg: 3

Pos data

c1c[cH:10][c:11](cc1)N.c1ccc(cc1)N.[Br:20][Br:21].BrBr

OrbPairId : 656, Prediction : 9.779805

[cH:10]1[cH:11][cH:12][c:13](cc1)N.c1ccc(cc1)N.[Br:20][Br:21].BrBr

OrbPairId : 654, Prediction : 7.649432

Neg data

c1ccc([cH:10][cH:11]1)N.c1ccc(cc1)N.[Br:20][Br:21].BrBr

OrbPairId : 9387552, Prediction : 8.456460

[cH:12]1[cH:13]cc([cH:10][cH:11]1)N.c1ccc(cc1)N.[Br:20][Br:21].BrBr

OrbPairId : 9172071, Prediction : 8.128717

[cH:10]1[cH:11]cc(cc1)N.c1ccc(cc1)N.[Br:20][Br:21].BrBr

OrbPairId : 9164045, Prediction : 7.963870

OPReactantPairId: 2920, ReactionConditionsId: 3

NumPos: 1, numNeg: 3

Pos data

C1CCC(CC1)N=[C:20]=[N:21]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10].C(CCN)CC(=O)O

OrbPairId : 2199, Prediction : -6.805270

Neg data

[H:20][O:21]C(=O)CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 12762025, Prediction : -2.944897

[H:20][O:21]C(=O)CCCC[NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 12761993, Prediction : -2.944897

C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 12760323, Prediction : -3.165002

OPReactantPairId: 3692, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3482, Prediction : -4.098691

Neg data

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

OrbPairId : 14890045, Prediction : -0.639601

OPReactantPairId: 1627, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

C[CH+:20]C.C[CH+]C.CC(C)(C)[c:13]1[cH:12][cH:11][cH:10]cc1.CC(C)(C)c1ccccc1

OrbPairId : 2853, Prediction : 9.779921

Neg data

C[CH+:20]C.C[CH+]C.CC(C)(C)[c:11]1[cH:10]cccc1.CC(C)(C)c1ccccc1

OrbPairId : 9599765, Prediction : 10.144462

OPReactantPairId: 3348, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:20][O:21]CC#N.CC[O-:10].CC[O-].C(C#N)O

OrbPairId : 3098, Prediction : 13.205290

Neg data

CC[O-:10].CC[O-].[CH2:20](C#N)[OH:21].C(C#N)O

OrbPairId : 13767958, Prediction : 14.105574

OPReactantPairId: 1627, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C[CH+:20]C.C[CH+]C.CC(C)(C)[c:13]1[cH:12][cH:11][cH:10]cc1.CC(C)(C)c1ccccc1

OrbPairId : 780, Prediction : 9.881604

Neg data

C[CH+:20]C.C[CH+]C.CC(C)(C)[c:11]1[cH:10]cccc1.CC(C)(C)c1ccccc1

OrbPairId : 9586271, Prediction : 10.250056

OPReactantPairId: 1919, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2819, Prediction : 13.717176

Neg data

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

OrbPairId : 10029363, Prediction : 14.651281

OPReactantPairId: 2648, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1895, Prediction : 12.455192

Neg data

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

OrbPairId : 11951881, Prediction : 15.230469

OPReactantPairId: 3636, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

c1cc[c:20]([c:21](c1)[N+](=O)[O-])Cl.c1ccc(c(c1)[N+](=O)[O-])Cl.[OH-:10].[OH-]

OrbPairId : 3417, Prediction : 11.409711

Neg data

[H:20][c:21]1cccc([c:22]1[Cl:23])[N+](=O)[O-].c1ccc(c(c1)[N+](=O)[O-])Cl.[OH-:10].[OH-]

OrbPairId : 14694071, Prediction : 12.418482

OPReactantPairId: 1919, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1087, Prediction : 13.833564

Neg data

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

OrbPairId : 10027360, Prediction : 14.768150