Misranked Orb Pair Display

OPReactantPairId: 2465, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data

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

OrbPairId : 3879, Prediction : 14.301270

Neg data

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

OrbPairId : 1938122, Prediction : 15.891277

OPReactantPairId: 1909, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

CCN(CC)[C:20](=[OH+:21])C.CCN(CC)C(=[OH+])C.CC[OH:10].CCO

OrbPairId : 1935, Prediction : 4.896289

Neg data

CC[N:10](CC)[C:20](=[OH+:21])C.CCN(CC)C(=[OH+])C.CCO.CCO

OrbPairId : 685247, Prediction : 5.575941

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 : -0.180062

Neg data

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

OrbPairId : 4396204, Prediction : 2.424854

OPReactantPairId: 1760, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data

[CH:11]1=[CH:10]C2=CC=C(C=C2C=C1)[N+](=O)[O-].C1=CC2=CC=C(C=C2C=C1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 3652, Prediction : 6.322910

C1=CC2=CC=C(C=C2[CH:10]=[CH:11]1)[N+](=O)[O-].C1=CC2=CC=C(C=C2C=C1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 3653, Prediction : 6.419744

Neg data

c1ccc2cc(ccc2c1)[N+](=O)[O-].[CH:10]1=[CH:11]C2=C(C=C1)C=C(C=C2)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 315180, Prediction : 6.429794

OPReactantPairId: 3091, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

[H:20][CH:21](C)[CH+:22]OC.CC[CH+]OC.CC(C[O:10]C)Br.CC(COC)Br

OrbPairId : 3371, Prediction : 9.008188

Neg data

CC[CH+:20][O:10]C.CC[CH+]OC.CC(COC)Br.CC(COC)Br

OrbPairId : 3542416, Prediction : 9.404891

OPReactantPairId: 3375, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data

C[CH+:20]C.C[CH+]C.[CH:11]1=[CH:10]C2=CC=C(C=C2C=C1)[N+](=O)[O-].C1=CC2=CC=C(C=C2C=C1)[N+](=O)[O-]

OrbPairId : 3965, Prediction : 8.214902

C[CH+:20]C.C[CH+]C.C1=CC2=CC=C(C=C2[CH:10]=[CH:11]1)[N+](=O)[O-].C1=CC2=CC=C(C=C2C=C1)[N+](=O)[O-]

OrbPairId : 3966, Prediction : 8.299875

Neg data

C[CH+:20]C.C[CH+]C.c1ccc2cc(ccc2c1)[N+](=O)[O-].[CH:10]1=[CH:11]C2=C(C=C1)C=C(C=C2)[N+](=O)[O-]

OrbPairId : 4202130, Prediction : 8.267994

OPReactantPairId: 3663, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

C1=CC=C(C=C1)CC(=C[C:20](=[O:21])Cl)O.C1=CC=C(C=C1)CC(=CC(=O)Cl)O.[OH-:10].[OH-]

OrbPairId : 4286, Prediction : 15.130504

Neg data

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

OrbPairId : 5085645, Prediction : 16.983631

OPReactantPairId: 1620, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data

C=[C+:20]C1=CC=CC=C1.C=[C+]C1=CC=CC=C1.C#C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.C#CC1=CC=CC=C1

OrbPairId : 3999, Prediction : 5.959099

C=[C+:20]C1=CC=CC=C1.C=[C+]C1=CC=CC=C1.C#C[C:11]1=[CH:10]C=CC=C1.C#CC1=CC=CC=C1

OrbPairId : 4001, Prediction : 6.587944

Neg data

[H:20][CH:21]=[C+:22]C1=CC=CC=C1.C=[C+]c1ccccc1.C#Cc1ccccc1.C#C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 748082, Prediction : 7.880170

OPReactantPairId: 1760, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data

OrbPairId : 1774, Prediction : 6.883766

OrbPairId : 1778, Prediction : 6.981792

Neg data

OrbPairId : 318198, Prediction : 6.991382

OPReactantPairId: 1523, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data

C[CH+:20][C:11]1(CCC[CH2:10]1)C.C[CH+]C1(CCCC1)C

OrbPairId : 1518, Prediction : -5.661780

C[CH+:20][C:11]1(CCCC1)[CH3:10].C[CH+]C1(CCCC1)C

OrbPairId : 1520, Prediction : -4.347038

Neg data

[H:10][CH2:11][CH+:20]C1(CCCC1)C.C[CH+]C1(CCCC1)C

OrbPairId : 115510, Prediction : -2.154365

OPReactantPairId: 1684, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data

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

OrbPairId : 3983, Prediction : 2.627384

Neg data

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

OrbPairId : 322501, Prediction : 4.663464

OPReactantPairId: 2635, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

Pos data

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

OrbPairId : 2732, Prediction : -11.842497

Neg data

CC(=C)N1CCCC1.CC(=C)N1CCCC1.C=CC(=O)[OH:10].[CH2:20]=[CH:21]C(=O)O

OrbPairId : 2862031, Prediction : -10.954038

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

OrbPairId : 2861717, Prediction : -11.433504

OPReactantPairId: 3367, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data

[H:20][OH2+:21].CC([NH:10]C(CC1=CC=CC=C1)C(=O)O)(O)O.CC(NC(CC1=CC=CC=C1)C(=O)O)(O)O.[OH3+]

OrbPairId : 3955, Prediction : 7.470992

Neg data

[H:20][OH2+:21].CC(NC(Cc1ccccc1)C(=O)O)(O)O.CC(NC(CC1=CC=CC=C1)C(=O)O)([OH:10])O.[OH3+]

OrbPairId : 5557447, Prediction : 8.073522

OPReactantPairId: 3322, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

Pos data

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

OrbPairId : 3906, Prediction : -4.164765

Neg data

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

OrbPairId : 4053484, Prediction : 3.838746

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

OrbPairId : 4049354, Prediction : 7.581275

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

OrbPairId : 4049302, Prediction : -3.503255

OPReactantPairId: 3771, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

C1=C[C:20]([CH:10]=[CH:11][C-:12]1[N+](=O)[O-])(O)[I:21].C1=CC(C=C[C-]1[N+](=O)[O-])(O)I

OrbPairId : 4409, Prediction : 16.778367

Neg data

C1=C[C:20](C=C[C-]1[N+](=O)[O-])([OH:10])[I:21].C1=CC(C=C[C-]1[N+](=O)[O-])(O)I

OrbPairId : 5460187, Prediction : 20.311283

OPReactantPairId: 1550, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

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

OrbPairId : 1546, Prediction : 7.675360

Neg data

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

OrbPairId : 231023, Prediction : 7.787702

OPReactantPairId: 2394, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

CCO[C:20]1([CH2:21]C1C)[O-:10].CCOC1(CC1C)[O-]

OrbPairId : 3389, Prediction : -3.986489

Neg data

CCOC1(CC1C)[O-:10].CC[O:21][C:20]1(CC1C)[O-]

OrbPairId : 1813698, Prediction : 1.083007

OPReactantPairId: 1482, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

C=CC[CH2:20][OH2+:21].C=CCC[OH2+].[Br-:10].[Br-]

OrbPairId : 1470, Prediction : 22.683576

Neg data

[H:20][OH+:21]CCC=C.C=CCC[OH2+].[Br-:10].[Br-]

OrbPairId : 62155, Prediction : 26.293555

OPReactantPairId: 2870, ReactionConditionsId: 8

NumPos: 1, numNeg: 1, Link

Pos data

[H:20][O+:21]=C(CBr)O.C(C(=[OH+])O)Br.[OH2:10].O

OrbPairId : 2992, Prediction : 16.580955

Neg data

[H:20][CH:21]([C:22](=[OH+:23])O)Br.C(C(=[OH+])O)Br.[OH2:10].O

OrbPairId : 2959451, Prediction : 17.501598

OPReactantPairId: 2394, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data

OrbPairId : 2466, Prediction : -6.691147

Neg data

OrbPairId : 1812271, Prediction : -1.534510

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 : 5.605548

Neg data

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

OrbPairId : 1968999, Prediction : 7.088573

OPReactantPairId: 1645, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

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

OrbPairId : 1646, Prediction : 7.222082

Neg data

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

OrbPairId : 244628, Prediction : 9.141434

OPReactantPairId: 1523, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data

OrbPairId : 2274, Prediction : -6.053112

OrbPairId : 2276, Prediction : -4.754597

Neg data

OrbPairId : 116623, Prediction : -2.604785

OPReactantPairId: 1550, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data

OrbPairId : 3831, Prediction : 7.126989

Neg data

OrbPairId : 274102, Prediction : 7.235078

OPReactantPairId: 2517, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data

OrbPairId : 2604, Prediction : 2.954609

Neg data

OrbPairId : 1974203, Prediction : 4.484484

OPReactantPairId: 2465, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

OrbPairId : 2543, Prediction : 14.866510

Neg data

OrbPairId : 1940220, Prediction : 16.464220

OPReactantPairId: 3003, ReactionConditionsId: 3

NumPos: 1, numNeg: 5, Link

Pos data

C1CCC(CC1)NC(=NC2CCCCC2)O[C:20](=[O:21])CCC[NH2:10].C1CCC(CC1)NC(=NC2CCCCC2)OC(=O)CCCN

OrbPairId : 3137, Prediction : -14.429400

Neg data

C1CCC(CC1)NC(=NC2CCCCC2)OC(=O)CCC[NH2:10].C1CCC(CC1)N[C:20](=[N:21]C2CCCCC2)OC(=O)CCCN

OrbPairId : 5741880, Prediction : -11.517100

C1CCC(CC1)NC(=NC2CCCCC2)OC(=O)CCC[NH2:10].C1CCC(CC1)NC(=NC2CCCCC2)O[C:20](=[O:21])CCCN

OrbPairId : 5741567, Prediction : -11.149066

C1CCC(CC1)[NH:10][C:20](=NC2CCCCC2)[O:21]C(=O)CCCN.C1CCC(CC1)NC(=NC2CCCCC2)OC(=O)CCCN

OrbPairId : 4017170, Prediction : -10.605375

C1CCC(CC1)[NH:10]C(=NC2CCCCC2)OC(=O)CCCN.C1CCC(CC1)N[C:20](=[N:21]C2CCCCC2)OC(=O)CCCN

OrbPairId : 4016885, Prediction : -13.981330

C1CCC(CC1)[NH:10]C(=NC2CCCCC2)OC(=O)CCCN.C1CCC(CC1)NC(=NC2CCCCC2)O[C:20](=[O:21])CCCN

OrbPairId : 4016128, Prediction : -13.657239

OPReactantPairId: 1620, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data

OrbPairId : 1620, Prediction : 6.503245

OrbPairId : 1623, Prediction : 7.144604

Neg data

OrbPairId : 763118, Prediction : 8.417892

OPReactantPairId: 1684, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

OrbPairId : 1694, Prediction : 3.041793

Neg data

OrbPairId : 324749, Prediction : 5.109475