Misranked Orb Pair Display

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 : -118.140568

Neg data

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

OrbPairId : 2049842, Prediction : -116.696803

OPReactantPairId: 2015, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

[H:20][OH2+:21].[CH2:10]=[CH:11]CBr.C=CCBr.[OH3+]

OrbPairId : 2047, Prediction : -118.849333

Neg data

[CH2:11]=[CH:10][CH2:20][Br:21].C=CCBr.[OH3+].[OH3+]

OrbPairId : 889452, Prediction : -116.248503

OPReactantPairId: 2313, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

C[C:20](=[O:21])CC1=CC=CC=C1.CC(=O)CC1=CC=CC=C1.C[C:11](=[CH:10]C1=CC=CC=C1)[O-:12].CC(=CC1=CC=CC=C1)[O-]

OrbPairId : 3213, Prediction : -98.204931

Neg data

[H:20][CH:21](C1=CC=CC=C1)[C:22](=[O:23])C.CC(=O)Cc1ccccc1.CC(=Cc1ccccc1)[O-].C[C:11](=[CH:10]C1=CC=CC=C1)[O-:12]

OrbPairId : 3742513, Prediction : -92.930365

OPReactantPairId: 2313, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data

OrbPairId : 2372, Prediction : -98.753652

Neg data

OrbPairId : 3746694, Prediction : -93.510449

OPReactantPairId: 1847, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

COC(=O)C1CC[C:20](=[OH+:21])CC1.COC(=O)C1CCC(=[OH+])CC1.C(C[OH:10])O.C(CO)O

OrbPairId : 1868, Prediction : -121.796709

Neg data

[H:20][O+:21]=C1CCC(CC1)C(=O)OC.COC(=O)C1CCC(=[OH+])CC1.C(C[OH:10])O.C(CO)O

OrbPairId : 851891, Prediction : -120.121574

OPReactantPairId: 1879, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data

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

OrbPairId : 1903, Prediction : -117.330456

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

OrbPairId : 1904, Prediction : -116.622545

Neg data

C[CH+]c1ccccc1.C[CH+:20]C1=CC=CC=C1.C=Cc1ccccc1.[CH2:10]=[CH:11]C1=CC=CC=C1

OrbPairId : 1164529, Prediction : -116.417438

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 : -111.893288

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 : -112.072597

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 : -111.800720

OPReactantPairId: 2741, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data

CC[CH2:20][Br:21].CCCBr.C1=CC2=C(C=C1)C(=O)[N-:10]C2=O.C1=CC2=C(C=C1)C(=O)[N-]C2=O

OrbPairId : 2847, Prediction : -109.010190

Neg data

[H:20][CH:21](C)[CH2:22][Br:23].CCCBr.c1ccc2c(c1)C(=O)[N-]C2=O.C1=CC2=C(C=C1)C(=O)[N-:10]C2=O

OrbPairId : 2770033, Prediction : -108.278754

OPReactantPairId: 2066, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

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

OrbPairId : 2102, Prediction : -108.089151

Neg data

CC(=[OH+])c1ccccc1.C[C:20](=[OH+:21])C1=CC=CC=C1.[OH2:10].O

OrbPairId : 981801, Prediction : -105.293532

OPReactantPairId: 2741, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

OrbPairId : 3453, Prediction : -108.331667

Neg data

OrbPairId : 2756015, Prediction : -107.651141

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 : -112.132557

Neg data

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

OrbPairId : 510611, Prediction : -110.834128

c1ccc2c(c1)cccc2Br.[CH:12]1=[CH:13]C2=CC=CC(=C2[CH:10]=[CH:11]1)Br.[Br:20][Br:21].BrBr

OrbPairId : 257125, Prediction : -110.750554

c1ccc2c(c1)cccc2Br.[CH:10]1=[CH:11]C2=CC=CC(=C2C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 241758, Prediction : -111.863298

OPReactantPairId: 1760, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data

OrbPairId : 1774, Prediction : -111.699064

OrbPairId : 1778, Prediction : -111.879239

Neg data

OrbPairId : 318198, Prediction : -111.606336

OPReactantPairId: 2917, ReactionConditionsId: 7

NumPos: 2, numNeg: 2, Link

Pos data

[H:20][CH:21]1CCC([C:22]1(C)[Br:23])Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.CC1(CCCC1Br)Br

OrbPairId : 3046, Prediction : -106.414348

[H:20][CH:21]1CCC([CH:22]1[Br:23])(C)Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.CC1(CCCC1Br)Br

OrbPairId : 3047, Prediction : -106.551764

Neg data

[H:20][C:21]1(CCC[C:22]1(C)[Br:23])Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.CC1(CCCC1Br)Br

OrbPairId : 3317818, Prediction : -104.575881

[H:20][CH2:21][C:22]1(CCCC1Br)[Br:23].CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.CC1(CCCC1Br)Br

OrbPairId : 3317690, Prediction : -105.444293

OPReactantPairId: 1475, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

[H:20][Br:21].[CH2:10]=[CH:11]CBr.C=CCBr.Br

OrbPairId : 1471, Prediction : -119.136477

Neg data

[CH2:11]=[CH:10][CH2:20][Br:21].C=CCBr.Br.Br

OrbPairId : 9183, Prediction : -116.248503

OPReactantPairId: 2330, ReactionConditionsId: 6

NumPos: 2, numNeg: 2, Link

Pos data

[H:20][CH:21]1CCC([C:22]1(C)[Br:23])Br.CC1(CCCC1Br)Br.[NH2-:10].[NH2-]

OrbPairId : 2390, Prediction : -101.840593

[H:20][CH:21]1CCC([CH:22]1[Br:23])(C)Br.CC1(CCCC1Br)Br.[NH2-:10].[NH2-]

OrbPairId : 2391, Prediction : -101.945903

Neg data

[H:20][C:21]1(CCC[C:22]1(C)[Br:23])Br.CC1(CCCC1Br)Br.[NH2-:10].[NH2-]

OrbPairId : 1724074, Prediction : -99.863302

[H:20][CH2:21][C:22]1(CCCC1Br)[Br:23].CC1(CCCC1Br)Br.[NH2-:10].[NH2-]

OrbPairId : 1723969, Prediction : -100.915944

OPReactantPairId: 2261, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data

OrbPairId : 3815, Prediction : -117.884160

Neg data

OrbPairId : 1355236, Prediction : -114.601506

OPReactantPairId: 2028, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data

OrbPairId : 3875, Prediction : -114.088364

Neg data

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

OrbPairId : 926138, Prediction : -113.757209

OPReactantPairId: 3237, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, 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.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3663, Prediction : -120.913966

Neg data

c1ccc2c(c1)cccc2Br.[CH:12]1=[CH:13]C2=CC=CC(=C2[CH:10]=[CH:11]1)Br.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3837241, Prediction : -120.563812

OPReactantPairId: 2215, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

CC(C)[C:20](=[O:21])CC1=CC=CC=C1.CC(C)C(=O)CC1=CC=CC=C1.CC(C)[C:11](=[CH:10]C1=CC=CC=C1)[O-:12].CC(C)C(=CC1=CC=CC=C1)[O-]

OrbPairId : 3438, Prediction : -99.132354

Neg data

[H:20][CH:21](C1=CC=CC=C1)[C:22](=[O:23])C(C)C.CC(C)C(=O)Cc1ccccc1.CC(C)C(=Cc1ccccc1)[O-].CC(C)[C:11](=[CH:10]C1=CC=CC=C1)[O-:12]

OrbPairId : 4722255, Prediction : -93.235925

OPReactantPairId: 1730, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

C[C:20](=[OH+:21])C.CC(=[OH+])C.C[C:11](=[CH2:10])[OH:12].CC(=C)O

OrbPairId : 1743, Prediction : -114.923279

Neg data

[H:20][O+:21]=C(C)C.CC(=[OH+])C.C[C:11](=[CH2:10])[OH:12].CC(=C)O

OrbPairId : 240858, Prediction : -113.280806

OPReactantPairId: 3386, ReactionConditionsId: 2

NumPos: 1, numNeg: 3, Link

Pos data

C[CH+:20]C.C[CH+]C.C1=CC2=C(C=C1)[C:13](=[CH:12][CH:11]=[CH:10]2)Br.C1=CC2=C(C=C1)C(=CC=C2)Br

OrbPairId : 3977, Prediction : -111.398776

Neg data

C[CH+:20]C.C[CH+]C.c1ccc2c(c1)cccc2Br.[CH:12]1=[CH:13]C2=CC=CC(=C2[CH:10]=[CH:11]1)Br

OrbPairId : 4217588, Prediction : -111.377241

C[CH+:20]C.C[CH+]C.c1ccc2c(c1)cccc2Br.[CH:10]1=[CH:11]C2=CC=CC(=C2C=C1)Br

OrbPairId : 4211563, Prediction : -111.091564

C[CH+:20]C.C[CH+]C.c1ccc2c(c1)cccc2Br.[CH:11]1=[CH:10]C2=CC=CC(=C2C=C1)Br

OrbPairId : 4235515, Prediction : -111.391044

OPReactantPairId: 1879, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data

OrbPairId : 3961, Prediction : -117.467753

OrbPairId : 3962, Prediction : -116.762885

Neg data

OrbPairId : 1131500, Prediction : -116.581891

OPReactantPairId: 1724, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

Pos data

OrbPairId : 1736, Prediction : -111.953509

Neg data

OrbPairId : 507925, Prediction : -110.652720

OrbPairId : 241537, Prediction : -111.682419

OrbPairId : 256827, Prediction : -110.568615

OPReactantPairId: 2047, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

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

OrbPairId : 2081, Prediction : -107.154535

Neg data

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

OrbPairId : 953150, Prediction : -106.899631

OPReactantPairId: 3800, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

[H:20][NH+:21]1CCCC2C1(CCCC2)O.C1CCC(=O)C(C1)CCC[NH2:10].C1CCC(=O)C(C1)CCCN.C1CCC2(C(C1)CCC[NH2+]2)O

OrbPairId : 4441, Prediction : -129.141751

Neg data

C1CC[C:20](=[O:21])C(C1)CCC[NH2:10].C1CCC(=O)C(C1)CCCN.C1CCC2(C(C1)CCC[NH2+]2)O.C1CCC2(C(C1)CCC[NH2+]2)O

OrbPairId : 5928934, Prediction : -128.724290

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 : -111.034237

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 : -111.275581

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 : -110.982945

OPReactantPairId: 2215, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data

OrbPairId : 2266, Prediction : -99.709734

Neg data

OrbPairId : 4661237, Prediction : -93.835017

OPReactantPairId: 2183, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data

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

OrbPairId : 2418, Prediction : -113.662031

Neg data

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

OrbPairId : 1214654, Prediction : -111.991998

OPReactantPairId: 2028, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

OrbPairId : 2061, Prediction : -113.895350

Neg data

OrbPairId : 923137, Prediction : -113.542054

OPReactantPairId: 2261, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

OrbPairId : 2318, Prediction : -117.720922

Neg data

OrbPairId : 1351621, Prediction : -114.396747