Misranked Orb Pair Display

OPReactantPairId: 3338, ReactionConditionsId: 2

NumPos: 2, numNeg: 2, Link

Pos data

C[CH+:20]OC1=CC=CC=C1.C[CH+]OC1=CC=CC=C1.C=CO[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.C=COC1=CC=CC=C1

OrbPairId : 3923, Prediction : 1.059486

C[CH+:20]OC1=CC=CC=C1.C[CH+]OC1=CC=CC=C1.C=CO[C:11]1=[CH:10]C=CC=C1.C=COC1=CC=CC=C1

OrbPairId : 3924, Prediction : 2.270125

Neg data

C[CH+]Oc1ccccc1.C[CH+:20]OC1=CC=CC=C1.C=COc1ccccc1.[CH2:11]=[CH:10]OC1=CC=CC=C1

OrbPairId : 4057084, Prediction : 1.578217

C[CH+]Oc1ccccc1.C[CH+:20]OC1=CC=CC=C1.C=COc1ccccc1.[CH2:10]=[CH:11]OC1=CC=CC=C1

OrbPairId : 4043281, Prediction : 7.748435

OPReactantPairId: 3574, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

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

OrbPairId : 4188, Prediction : -0.052511

Neg data

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

OrbPairId : 4855496, Prediction : 0.755332

OPReactantPairId: 1814, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data

CC[C:20]#[NH+:21].CCC#[NH+].CC[OH:10].CCO

OrbPairId : 1833, Prediction : -19.347995

Neg data

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

OrbPairId : 436118, Prediction : -5.551474

[H:20][O:21]CC.CCC#[NH+].CCC#[NH+].CC[OH:10]

OrbPairId : 435198, Prediction : -15.938064

OPReactantPairId: 1665, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data

C[CH+:20]CC1=CC=CC=C1.C[CH+]CC1=CC=CC=C1.C=CC[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.C=CCC1=CC=CC=C1

OrbPairId : 4009, Prediction : 0.936696

C[CH+:20]CC1=CC=CC=C1.C[CH+]CC1=CC=CC=C1.C=CC[C:11]1=[CH:10]C=CC=C1.C=CCC1=CC=CC=C1

OrbPairId : 4011, Prediction : 1.059160

Neg data

C[CH+]Cc1ccccc1.C[CH+:20]CC1=CC=CC=C1.C=CCc1ccccc1.[CH2:10]=[CH:11]CC1=CC=CC=C1

OrbPairId : 841633, Prediction : 1.387253

OPReactantPairId: 1624, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

CC[OH:10].CCO.[CH2:20]=[CH:21][C:22]#[NH+:23].C=CC#[NH+]

OrbPairId : 1625, Prediction : -11.514093

Neg data

[H:20][N+:21]#CC=C.CC[OH:10].CCO.C=CC#[NH+]

OrbPairId : 97514, Prediction : -6.184279

OPReactantPairId: 1895, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

CC[NH2:10].CCN.[CH2:20]=[CH:21][C:22]#[NH+:23].C=CC#[NH+]

OrbPairId : 1921, Prediction : -8.198312

Neg data

[H:20][N+:21]#CC=C.CC[NH2:10].CCN.C=CC#[NH+]

OrbPairId : 664373, Prediction : -5.082810

OPReactantPairId: 2032, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data

OrbPairId : 3870, Prediction : 7.804394

Neg data

OrbPairId : 942473, Prediction : 7.924560

OPReactantPairId: 1578, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

C[CH:20]=[OH+:21].CC=[OH+].[CH2:10]=[CH:11][OH:12].C=CO

OrbPairId : 1577, Prediction : -1.360809

Neg data

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

OrbPairId : 98755, Prediction : -1.113462

OPReactantPairId: 2114, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

[H:20][OH2+:21].C[NH:12][CH:11]=[CH:10]CO.CNC=CCO.[OH3+]

OrbPairId : 2152, Prediction : 8.382629

Neg data

[H:20][OH2+:21].C[NH:10]C=CCO.CNC=CCO.[OH3+]

OrbPairId : 1091272, Prediction : 8.980733

OPReactantPairId: 1657, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

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

OrbPairId : 1662, Prediction : -12.114321

Neg data

CC[NH2:10].CCN.[CH2:20]=[CH:21]C(=O)O.C=CC(=O)O

OrbPairId : 115253, Prediction : -10.339788

OPReactantPairId: 2261, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data

OrbPairId : 2318, Prediction : -10.167024

Neg data

OrbPairId : 1351621, Prediction : 5.281863

[H:20][OH:21].CC#[NH+].CC#[NH+].[OH2:10]

OrbPairId : 1351524, Prediction : -7.046803

OPReactantPairId: 1786, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data

CCC(=O)O[C:13]1=[C:12]([CH:11]=[CH:10]C=C1)Br.CCC(=O)OC1=C(C=CC=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 3619, Prediction : -0.901742

Neg data

CCC(=O)Oc1ccccc1Br.CCC(=O)OC1=C([CH:13]=[CH:12][CH:11]=[CH:10]1)Br.[Br:20][Br:21].BrBr

OrbPairId : 705266, Prediction : 0.098562

OPReactantPairId: 1743, ReactionConditionsId: 1

NumPos: 1, numNeg: 4, Link

Pos data

C1=CC2=C(C=C1)[CH:10]=[C:11](C=C2)Br.C1=CC2=C(C=C1)C=C(C=C2)Br.[Br:20][Br:21].BrBr

OrbPairId : 1756, Prediction : -0.206871

Neg data

c1ccc2cc(ccc2c1)Br.C1=CC2=C(C=C1)[CH:13]=[C:12]([CH:11]=[CH:10]2)Br.[Br:20][Br:21].BrBr

OrbPairId : 747846, Prediction : 0.398024

c1ccc2cc(ccc2c1)Br.[CH:12]1=[CH:13]C2=C([CH:10]=[CH:11]1)C=C(C=C2)Br.[Br:20][Br:21].BrBr

OrbPairId : 300478, Prediction : 0.932344

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

OrbPairId : 339245, Prediction : 0.354432

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

OrbPairId : 286655, Prediction : 0.462662

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 : 10.431101

[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 : 10.071620

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 : 11.951984

[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 : 11.485457

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 : -2.755380

Neg data

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

OrbPairId : 322501, Prediction : -1.233919

OPReactantPairId: 2170, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data

[H:21][C:20]1(C=CC(=C[N-:10]1)C)N.CC1=C[N-]C(C=C1)N

OrbPairId : 2215, Prediction : -17.099254

Neg data

CC1=C[N-:10][CH:20](C=C1)[NH2:21].CC1=C[N-]C(C=C1)N

OrbPairId : 1231550, Prediction : -5.734354

OPReactantPairId: 2019, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

Pos data

OrbPairId : 3881, Prediction : -9.608152

Neg data

[H:20][OH:21].CCC#[NH+].CCC#[NH+].[OH2:10]

OrbPairId : 910275, Prediction : -7.466801

OrbPairId : 909648, Prediction : 4.743989

OPReactantPairId: 2261, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

Pos data

OrbPairId : 3815, Prediction : -10.519963

Neg data

OrbPairId : 1355236, Prediction : 4.801104

OrbPairId : 1355151, Prediction : -7.466801

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 : -0.799592

Neg data

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

OrbPairId : 1381724, Prediction : -0.095094

OPReactantPairId: 2635, ReactionConditionsId: 3

NumPos: 1, numNeg: 4, 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 : -16.681062

Neg data

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

OrbPairId : 2862031, Prediction : -12.555290

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

OrbPairId : 2861892, Prediction : -16.227375

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

OrbPairId : 2861717, Prediction : -15.639151

CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.[CH2:20]=[CH:21]C(=O)O.C=CC(=O)O

OrbPairId : 2446174, Prediction : -15.354042

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 : 16.392982

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 : 21.815065

OPReactantPairId: 3378, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data

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

OrbPairId : 3969, Prediction : 2.413762

Neg data

C[CH+:20]C.C[CH+]C.c1ccc2cc(ccc2c1)Br.[CH:12]1=[CH:13]C2=C([CH:10]=[CH:11]1)C=C(C=C2)Br

OrbPairId : 4188212, Prediction : 2.564617

OPReactantPairId: 1665, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data

OrbPairId : 1670, Prediction : 1.354180

OrbPairId : 1671, Prediction : 1.474574

Neg data

OrbPairId : 889975, Prediction : 1.821471

OPReactantPairId: 2274, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

C1C[C:20]2(CCC1C(C3=CC=CC=C3)(C4=CC=CC=C4)O)[OH+:21]CC[O:10]2.C1CC2(CCC1C(C3=CC=CC=C3)(C4=CC=CC=C4)O)[OH+]CCO2

OrbPairId : 2333, Prediction : -5.982655

Neg data

[H:20][O+:21]1CCOC12CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)[OH:10].c1ccc(cc1)C(c2ccccc2)(C3CCC4(CC3)[OH+]CCO4)O

OrbPairId : 5042524, Prediction : -0.661952

OPReactantPairId: 2313, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data

OrbPairId : 2372, Prediction : 16.595887

Neg data

OrbPairId : 3746694, Prediction : 22.274821

OPReactantPairId: 2419, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data

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

OrbPairId : 2493, Prediction : 7.823672

Neg data

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

OrbPairId : 1870747, Prediction : 11.079587

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 : 15.411700

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 : 21.510843

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 : 16.016477

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

OrbPairId : 2391, Prediction : 15.675422

Neg data

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

OrbPairId : 1724074, Prediction : 17.660052

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

OrbPairId : 1723969, Prediction : 16.997161

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 : 0.138318

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 : 1.626591

OPReactantPairId: 2469, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

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

OrbPairId : 2547, Prediction : 2.787541

Neg data

[H:20][OH2+:21].C=CC[OH:10].C=CCO.[OH3+]

OrbPairId : 1843771, Prediction : 5.809404

OPReactantPairId: 1786, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

OrbPairId : 1803, Prediction : -0.507607

Neg data

OrbPairId : 689746, Prediction : 0.495923

OPReactantPairId: 2032, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

OrbPairId : 2065, Prediction : 8.283520

Neg data

OrbPairId : 940246, Prediction : 8.394144

OPReactantPairId: 3369, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data

[H:20][F:21].[CH2:10]=[CH:11]CCOC1=CC=CC=C1.C=CCCOC1=CC=CC=C1.F

OrbPairId : 3957, Prediction : -6.865118

Neg data

[H:20][F:21].C=CCCOc1ccccc1.C=CCC[O:12][C:11]1=[CH:10]C=CC=C1.F

OrbPairId : 4199097, Prediction : -5.042229

OPReactantPairId: 3774, ReactionConditionsId: 3

NumPos: 1, numNeg: 3, Link

Pos data

[H:20][N+:21]1=CC=CC=C1.C1CC[C:11](=[CH:10]C1)[OH:12].C1CCC(=CC1)O.C1=CC=[NH+]C=C1

OrbPairId : 4412, Prediction : -27.027452

Neg data

[H:20][O:21]C1=CCCCC1.c1cc[nH+]cc1.c1cc[nH+]cc1.C1CCC(=CC1)[OH:10]

OrbPairId : 5779671, Prediction : -18.778444

[H:20][O:21]C1=CCCCC1.c1cc[nH+]cc1.c1cc[nH+]cc1.C1CC[C:11](=[CH:10]C1)O

OrbPairId : 5737291, Prediction : -18.274870

c1cc[nH+]cc1.c1cc[nH+]cc1.C1CC[C:20](=[CH:10][CH2:11]1)[OH:21].C1CCC(=CC1)O

OrbPairId : 5742617, Prediction : -26.340267

OPReactantPairId: 2032, ReactionConditionsId: 8

NumPos: 2, numNeg: 1, Link

Pos data

[H:20][CH2:21][CH:22]=[OH+:23].CC=[OH+].[OH2:10].O

OrbPairId : 2965, Prediction : 5.417677

OrbPairId : 2966, Prediction : 8.473822

Neg data

OrbPairId : 942230, Prediction : 8.333834

OPReactantPairId: 2019, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data

OrbPairId : 2052, Prediction : -9.251365

Neg data

OrbPairId : 909613, Prediction : 5.224258

OrbPairId : 910242, Prediction : -7.046803

OPReactantPairId: 1657, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data

OrbPairId : 2959, Prediction : -12.553230

Neg data

OrbPairId : 115699, Prediction : -10.774489

OPReactantPairId: 1743, ReactionConditionsId: 2

NumPos: 1, numNeg: 4, Link

Pos data

OrbPairId : 3588, Prediction : -0.575181

Neg data

OrbPairId : 774715, Prediction : 0.034554

OrbPairId : 378017, Prediction : -0.015285

OrbPairId : 339926, Prediction : 0.565263

OrbPairId : 326263, Prediction : 0.092339

OPReactantPairId: 2215, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data

OrbPairId : 2266, Prediction : 15.578970

Neg data

OrbPairId : 4661237, Prediction : 21.952727

OPReactantPairId: 1684, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

OrbPairId : 1694, Prediction : -2.354638

Neg data

OrbPairId : 324749, Prediction : -0.816831

OPReactantPairId: 2081, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

[CH2:20]=[CH:21][C:22]#[NH+:23].C=CC#[NH+].[OH2:10].O

OrbPairId : 2118, Prediction : -1.044487

Neg data

OrbPairId : 1010880, Prediction : 4.681533

OPReactantPairId: 3422, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

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

OrbPairId : 4021, Prediction : -1.051564

Neg data

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

OrbPairId : 4362950, Prediction : -0.747071