OPReactantPairId: 3338, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, 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 : -2.095174
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 : -1.497878

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

OrbPairId : 4043281, Prediction : 0.531296

OPReactantPairId: 2199, ReactionConditionsId: 6

NumPos: 2, numNeg: 1, Link

Pos data
C1=CN=C[C:21]#[C:20]1.C1=CN=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 2246, Prediction : 3.226716
C1=CN=C[C:20]#[C:21]1.C1=CN=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 2247, Prediction : 4.237440

Neg data
C1=C[N:21]=[CH:20]C#C1.C1=CN=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 1235366, Prediction : 7.761801

OPReactantPairId: 2667, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2764, Prediction : -0.153108

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

OrbPairId : 2447223, Prediction : 2.101225

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 : 12.901325

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 : 13.662345

OPReactantPairId: 2313, ReactionConditionsId: 3

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 : 2372, Prediction : 13.669994

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 : 3746694, Prediction : 14.698587

OPReactantPairId: 3018, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
C[NH:10]C1=CC=CC=C1.CNC1=CC=CC=C1.[CH3:20][I:21].CI

OrbPairId : 3152, Prediction : -5.332377

Neg data
CNc1ccccc1.C[NH:12][C:11]1=[CH:10]C=CC=C1.[CH3:20][I:21].CI

OrbPairId : 3252765, Prediction : -2.236076

OPReactantPairId: 2221, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

Pos data
[H:20][OH2+:21].C[O:12][CH:11]=[CH:10]C1=CC=CC=C1.COC=CC1=CC=CC=C1.[OH3+]

OrbPairId : 2271, Prediction : -4.646844

Neg data
[H:20][OH2+:21].COC=Cc1ccccc1.C[O:10]C=CC1=CC=CC=C1.[OH3+]

OrbPairId : 1325015, Prediction : -3.417550
[H:20][OH2+:21].COC=Cc1ccccc1.CO[CH:13]=[CH:12][C:11]1=[CH:10]C=CC=C1.[OH3+]

OrbPairId : 1377566, Prediction : -4.646600
[H:20][OH2+:21].COC=Cc1ccccc1.CO[CH:10]=[CH:11]C1=CC=CC=C1.[OH3+]

OrbPairId : 1353924, Prediction : -3.101492

OPReactantPairId: 1735, ReactionConditionsId: 1

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 : 1748, Prediction : -2.500261

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

OrbPairId : 453315, Prediction : -1.180322

OPReactantPairId: 2286, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].C[C:10]#[C:11]C1=CC=CC=C1.CC#CC1=CC=CC=C1.[OH3+]

OrbPairId : 2346, Prediction : -9.555962

Neg data
[H:20][OH2+:21].CC#Cc1ccccc1.CC#C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.[OH3+]

OrbPairId : 1529266, Prediction : -5.048237

OPReactantPairId: 1721, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C1[CH:20]([OH+:21]1)CO.C1C([OH+]1)CO.C1C(O1)C[OH:10].C1C(O1)CO

OrbPairId : 1733, Prediction : 0.396800

Neg data
C1[CH:20]([OH+:21]1)CO.C1C([OH+]1)CO.C1C([O:10]1)CO.C1C(O1)CO

OrbPairId : 362640, Prediction : 0.886266

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 : -3.445116

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 : -1.870997
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 : -2.238630
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 : -2.207555
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 : -2.083917

OPReactantPairId: 3370, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20]CCO[C:11]1=[CH:10]C=CC=C1.C[CH+]CCOC1=CC=CC=C1

OrbPairId : 3958, Prediction : -4.391506

Neg data
C[CH+]CCOc1ccccc1.C[CH+:20]CCO[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 4385058, Prediction : -2.848246

OPReactantPairId: 2852, ReactionConditionsId: 8

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2968, Prediction : 5.728862

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

OrbPairId : 2896920, Prediction : 9.913790
C([CH:20]=[OH+:21])Br.C(C=[OH+])Br.[OH2:10].O

OrbPairId : 2896867, Prediction : 7.241770

OPReactantPairId: 2600, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH:21]1CCC[C:3]([CH:22]1[Br:23])([H:2])C.CC1CCCCC1Br.C[O-:10].C[O-]

OrbPairId : 2694, Prediction : 0.429283

Neg data
[H:20][C:21]1(CCCC[CH:22]1[Br:23])C.CC1CCCCC1Br.C[O-:10].C[O-]

OrbPairId : 2150560, Prediction : 1.880532

OPReactantPairId: 3378, ReactionConditionsId: 2

NumPos: 1, numNeg: 3, 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 : -0.907961

Neg data
C[CH+:20]C.C[CH+]C.c1ccc2cc(ccc2c1)Br.[CH:11]1=[CH:10]C2=C(C=C1)C=C(C=C2)Br

OrbPairId : 4204487, Prediction : -0.855584
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 : -0.107467
C[CH+:20]C.C[CH+]C.c1ccc2cc(ccc2c1)Br.[CH:10]1=[CH:11]C2=C(C=C1)C=C(C=C2)Br

OrbPairId : 4182015, Prediction : -0.721836

OPReactantPairId: 2162, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH2:21]C1=CC=NC=C1.CC1=CC=NC=C1.[NH2-:10].[NH2-]

OrbPairId : 2205, Prediction : 3.954631

Neg data
Cc1ccncc1.C[C:20]1=[CH:21][CH:22]=[N:23]C=C1.[NH2-:10].[NH2-]

OrbPairId : 1142786, Prediction : 4.527392

OPReactantPairId: 1635, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C1[CH:20]([OH+:21]1)CCO.C1C([OH+]1)CCO.C1C(O1)CC[OH:10].C1C(O1)CCO

OrbPairId : 1636, Prediction : 0.982689

Neg data
C1[CH:20]([OH+:21]1)CCO.C1C([OH+]1)CCO.C1C([O:10]1)CCO.C1C(O1)CCO

OrbPairId : 361395, Prediction : 1.117739

OPReactantPairId: 1608, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20]CCCC[C:11]1=[CH:10]C=CC=C1.C[CH+]CCCCC1=CC=CC=C1

OrbPairId : 3993, Prediction : -6.962743

Neg data
C[CH+]CCCCc1ccccc1.C[CH+:20]CCCC[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 425099, Prediction : -2.891689

OPReactantPairId: 1491, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

Pos data
[H:20][Br:21].CO[CH:11]=[CH:10]C1=CC=CC=C1.COC=CC1=CC=CC=C1.Br

OrbPairId : 1489, Prediction : -4.962528

Neg data
[H:20][Br:21].COC=Cc1ccccc1.CO[CH:10]=[CH:11]C1=CC=CC=C1.Br

OrbPairId : 137197, Prediction : -3.778199
[H:20][Br:21].COC=Cc1ccccc1.C[O:10]C=CC1=CC=CC=C1.Br

OrbPairId : 97132, Prediction : -2.565271
[H:20][Br:21].COC=Cc1ccccc1.CO[CH:13]=[CH:12][C:11]1=[CH:10]C=CC=C1.Br

OrbPairId : 170221, Prediction : -4.640263

OPReactantPairId: 3117, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3476, Prediction : 14.932606

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

OrbPairId : 3473863, Prediction : 15.140543

OPReactantPairId: 3667, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4290, Prediction : 8.490201

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

OrbPairId : 5099972, Prediction : 9.074864

OPReactantPairId: 1798, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

Pos data
C1=CC=C(C=C1)[C:20]2=[CH:3][Br+:21]2.C1=CC=C(C=C1)C2=C[Br+]2.[Br-:10].[Br-]

OrbPairId : 1816, Prediction : 0.318382

Neg data
c1ccc(cc1)C2=C[Br+]2.C1=CC=C(C=C1)[C:20]2=[CH:21][Br+]2.[Br-:10].[Br-]

OrbPairId : 364077, Prediction : 0.843181
c1ccc(cc1)C2=C[Br+]2.C1=C[CH:23]=[C:22](C=C1)[C:21]2=[CH:20][Br+]2.[Br-:10].[Br-]

OrbPairId : 363082, Prediction : 4.487051
c1ccc(cc1)C2=C[Br+]2.C1=CC=C(C=C1)[C:21]2=[CH:20][Br+]2.[Br-:10].[Br-]

OrbPairId : 362706, Prediction : 2.694267

OPReactantPairId: 1547, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][Br:21].C[C:10]#[C:11]C1=CC=CC=C1.CC#CC1=CC=CC=C1.Br

OrbPairId : 1543, Prediction : -10.179832

Neg data
[H:20][Br:21].CC#Cc1ccccc1.CC#C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.Br

OrbPairId : 176872, Prediction : -5.019595

OPReactantPairId: 3576, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH:21]1CCC[C:3]([CH:22]1[Br:23])([H:2])C.CC1CCCCC1Br.[OH-:10].[OH-]

OrbPairId : 4190, Prediction : 9.508597

Neg data
[H:20][C:21]1(CCCC[CH:22]1[Br:23])C.CC1CCCCC1Br.[OH-:10].[OH-]

OrbPairId : 4864485, Prediction : 10.826308

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 : -2.785821

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

OrbPairId : 440659, Prediction : -1.464459

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 : -1.092045

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 : 5264199, Prediction : -0.395950

OPReactantPairId: 1608, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20]CCCC[C:11]1=[CH:10]C=CC=C1.C[CH+]CCCCC1=CC=CC=C1

OrbPairId : 1608, Prediction : -6.530063

Neg data
C[CH+]CCCCc1ccccc1.C[CH+:20]CCCC[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 389178, Prediction : -2.437373

OPReactantPairId: 3083, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

Pos data
[CH2:11]=[CH:10][CH+:20]C1=CC=CC=C1.C=C[CH+]C1=CC=CC=C1

OrbPairId : 3329, Prediction : -18.127192

Neg data
C=C[CH+]c1ccccc1.C=C[CH+:20][C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 3547044, Prediction : -9.067423
C=C[CH+]c1ccccc1.C=C[CH+:20][C:11]1=[CH:10]C=CC=C1

OrbPairId : 3535978, Prediction : -17.453482
C=C[CH+]c1ccccc1.C=C[CH+:20][C:12]1=[CH:13]C=C[CH:10]=[CH:11]1

OrbPairId : 3522847, Prediction : -15.960799

OPReactantPairId: 1743, ReactionConditionsId: 2

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 : 3588, Prediction : -3.715088

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 : 774715, Prediction : -2.129210
c1ccc2cc(ccc2c1)Br.[CH:11]1=[CH:10]C2=C(C=C1)C=C(C=C2)Br.[Br:20][Br:21].BrBr

OrbPairId : 378017, Prediction : -2.473922
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 : 339926, Prediction : -2.501399
c1ccc2cc(ccc2c1)Br.[CH:10]1=[CH:11]C2=C(C=C1)C=C(C=C2)Br.[Br:20][Br:21].BrBr

OrbPairId : 326263, Prediction : -2.350485

OPReactantPairId: 2919, ReactionConditionsId: 7

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH2:21]C1=CC=NC=C1.CC1=CC=NC=C1.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 3049, Prediction : -1.129043

Neg data
Cc1ccncc1.C[C:20]1=[CH:21][CH:22]=[N:23]C=C1.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 3074750, Prediction : 0.707907

OPReactantPairId: 2253, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C1C[CH2:10][C:11]2(C1)CCC[CH+:20]2.C1CCC2(C1)CCC[CH+]2

OrbPairId : 2306, Prediction : -17.909866

Neg data
C1CC[C:11]2(C1)[CH2:10]CC[CH+:20]2.C1CCC2(C1)CCC[CH+]2

OrbPairId : 1423795, Prediction : -17.399773

OPReactantPairId: 3389, ReactionConditionsId: 2

NumPos: 1, numNeg: 3, Link

Pos data
C[CH+:20]C.C[CH+]C.CC(=O)C1=C2C=C[CH:11]=[CH:10]C2=CC=C1.CC(=O)C1=C2C=CC=CC2=CC=C1

OrbPairId : 3980, Prediction : -0.877421

Neg data
C[CH+:20]C.C[CH+]C.CC(=O)c1cccc2c1cccc2.CC(=O)C1=C2C=C[CH:10]=[CH:11]C2=CC=C1

OrbPairId : 5054877, Prediction : -0.727068
C[CH+:20]C.C[CH+]C.CC(=O)c1cccc2c1cccc2.CC(=O)C1=C2[CH:10]=[CH:11]C=CC2=CC=C1

OrbPairId : 4840510, Prediction : -0.793505
C[CH+:20]C.C[CH+]C.CC(=O)c1cccc2c1cccc2.CC(=O)[C:13]1=[C:12]2C=CC=C[C:11]2=[CH:10]C=C1

OrbPairId : 4693629, Prediction : -0.300280

OPReactantPairId: 1680, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data
[H:20][CH:21](CO)[C+:22](C)C.CC(=C)CC[OH:10].CC(=C)CCO.C[C+](C)CCO

OrbPairId : 1689, Prediction : -0.141981
CC(=C)CC[OH:10].CC(=C)CCO.C[C+:20](C)CCO.C[C+](C)CCO

OrbPairId : 1690, Prediction : -1.630032

Neg data
C[C:11](=[CH2:10])CCO.CC(=C)CCO.C[C+:20](C)CCO.C[C+](C)CCO

OrbPairId : 177959, Prediction : -0.743836

OPReactantPairId: 2874, ReactionConditionsId: 8

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2997, Prediction : 5.639043

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

OrbPairId : 2952277, Prediction : 7.693607
CC[C:20](=[OH+:21])CBr.CCC(=[OH+])CBr.[OH2:10].O

OrbPairId : 2952229, Prediction : 7.890279