OPReactantPairId: 2321, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC[NH2:10].CCN.C[N:23]=[CH:22][CH:21]=[CH2:20].CN=CC=C

OrbPairId : 3375, Prediction : -0.991344

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

OrbPairId : 1519855, Prediction : -0.920354

OPReactantPairId: 2621, ReactionConditionsId: 3

NumPos: 1, numNeg: 5, Link

Pos data
C[C:20](CCC=C[N-]C)([NH+:21]1CCCC1)[OH:10].CC(CCC=C[N-]C)([NH+]1CCCC1)O

OrbPairId : 2715, Prediction : 6.298932

Neg data
[H:20][N+:21]1(CCCC1)C(C)(CCC=C[N-]C)O.CC(CCC=C[N-:10]C)([NH+]1CCCC1)O

OrbPairId : 2560956, Prediction : 8.835663
[H:20][N+:21]1(CCCC1)C(C)(CCC=C[N-:10]C)O.CC(CCC=C[N-]C)([NH+]1CCCC1)O

OrbPairId : 2560890, Prediction : 8.835663
[H:20][CH2:21][C:22](CCC=C[N-]C)([NH+:23]1CCCC1)O.CC(CCC=C[N-:10]C)([NH+]1CCCC1)O

OrbPairId : 2567732, Prediction : 7.210538
[H:20][CH2:21][C:22](CCC=C[N-:10]C)([NH+:23]1CCCC1)O.CC(CCC=C[N-]C)([NH+]1CCCC1)O

OrbPairId : 2567663, Prediction : 7.210538
C[C:20](CCC=C[N-:10]C)([NH+:21]1CCCC1)O.CC(CCC=C[N-]C)([NH+]1CCCC1)O

OrbPairId : 2567533, Prediction : 8.154088

OPReactantPairId: 1909, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 1935, Prediction : 10.206617

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

OrbPairId : 766557, Prediction : 10.331396
CC[N:10](CC)[C:20](=[OH+:21])C.CCN(CC)C(=[OH+])C.CCO.CCO

OrbPairId : 683942, Prediction : 13.838871

OPReactantPairId: 1902, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1928, Prediction : 17.485654

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

OrbPairId : 669181, Prediction : 17.558662

OPReactantPairId: 1529, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][Br:21].COC[CH:11]=[CH2:10].COCC=C.Br

OrbPairId : 1525, Prediction : 5.051716

Neg data
[H:20][Br:21].COC[CH:10]=[CH2:11].COCC=C.Br

OrbPairId : 36292, Prediction : 5.648166
[H:20][Br:21].C[O:10]CC=C.COCC=C.Br

OrbPairId : 20645, Prediction : 8.182666

OPReactantPairId: 2048, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2082, Prediction : 14.819624

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

OrbPairId : 1107550, Prediction : 16.887390

OPReactantPairId: 3379, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][F:21].[CH2:10]=[CH:11]CCCOC1=CC=CC=C1.C=CCCCOC1=CC=CC=C1.F

OrbPairId : 3971, Prediction : 4.934853

Neg data
[H:20][F:21].C=CCCCOc1ccccc1.C=CCCC[O:12][C:11]1=[CH:10]C=CC=C1.F

OrbPairId : 4461528, Prediction : 6.717719

OPReactantPairId: 1865, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC[C:20]1(C([Br+:21]1)C)C.CCC1(C([Br+]1)C)C.C[OH:10].CO

OrbPairId : 1888, Prediction : 9.057699

Neg data
CCC1([CH:20]([Br+:21]1)C)C.CCC1(C([Br+]1)C)C.C[OH:10].CO

OrbPairId : 551150, Prediction : 9.331542

OPReactantPairId: 1855, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data
C[CH+:20]C.C[CH+]C.C1=C[CH:10]=[C:11](C=C1)CBr.C1=CC=C(C=C1)CBr

OrbPairId : 1879, Prediction : 13.116826
C[CH+:20]C.C[CH+]C.[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)CBr.C1=CC=C(C=C1)CBr

OrbPairId : 1876, Prediction : 12.315373

Neg data
C[CH+:20]C.C[CH+]C.c1ccc(cc1)CBr.[CH:11]1=[CH:10]C=C(C=C1)CBr

OrbPairId : 567922, Prediction : 12.929074

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 : -1.257153

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

OrbPairId : 1232224, Prediction : 13.500670

OPReactantPairId: 1921, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

Pos data
CO[C:13]1=[C:12]2C=CC=C[C:11]2=[CH:10]C=C1.COC1=C2C=CC=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 3655, Prediction : 7.776334

Neg data
COc1cccc2c1cccc2.COC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 1120483, Prediction : 8.064562
COc1cccc2c1cccc2.COC1=C2[CH:10]=[CH:11]C=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 1038871, Prediction : 8.160400

OPReactantPairId: 1576, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC1[CH:20]([OH+:21]1)CCC[OH:10].CC1C([OH+]1)CCCO

OrbPairId : 1575, Prediction : 16.437358

Neg data
C[CH:20]1C([OH+:21]1)CCC[OH:10].CC1C([OH+]1)CCCO

OrbPairId : 224464, Prediction : 18.254591

OPReactantPairId: 1969, ReactionConditionsId: 8

NumPos: 3, numNeg: 1, Link

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

OrbPairId : 2986, Prediction : 16.661761
[H:20][CH2:21][C:22](=[OH+:23])CC.CCC(=[OH+])C.[OH2:10].O

OrbPairId : 2984, Prediction : 17.732865
[H:20][CH:21](C)[C:22](=[OH+:23])C.CCC(=[OH+])C.[OH2:10].O

OrbPairId : 2981, Prediction : 18.148532

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

OrbPairId : 828153, Prediction : 17.510428

OPReactantPairId: 2731, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

Pos data
C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1.[CH2:20]=[CH:21][C:22]#[N:23].C=CC#N

OrbPairId : 2834, Prediction : -5.523766

Neg data
C[C:21](=[CH2:20])N1CCCC1.CC(=C)N1CCCC1.C=CC#N.C=CC#N

OrbPairId : 2751203, Prediction : -3.232139
CC(=C)N1CCCC1.CC(=C)N1CCCC1.[CH2:21]=[CH:20]C#N.C=CC#N

OrbPairId : 2697116, Prediction : -4.217955

OPReactantPairId: 1461, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1453, Prediction : 4.308223

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

OrbPairId : 139365, Prediction : 4.543152

OPReactantPairId: 2227, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][O+:21]=CCC1=CC=CC=C1.C1=CC=C(C=C1)CC=[OH+].[OH2:10].O

OrbPairId : 2279, Prediction : 17.094369

Neg data
c1ccc(cc1)CC=[OH+].C1=CC=C(C=C1)C[CH:20]=[OH+:21].[OH2:10].O

OrbPairId : 1601546, Prediction : 17.981037

OPReactantPairId: 1675, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 1682, Prediction : 8.178101

Neg data
CC(=O)[OH:10].CC(=O)O.C[C:20](=[OH+:21])Cl.CC(=[OH+])Cl

OrbPairId : 139242, Prediction : 13.084623
[H:20][O+:21]=C(C)Cl.CC(=O)[OH:10].CC(=O)O.CC(=[OH+])Cl

OrbPairId : 138907, Prediction : 10.887483

OPReactantPairId: 2555, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
CCO[C:20](CCC(=O)N(C)C)([C:21]#N)[O-:10].CCOC(CCC(=O)N(C)C)(C#N)[O-]

OrbPairId : 2645, Prediction : 4.651084

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

OrbPairId : 2420182, Prediction : 4.667400

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 : 7.016293

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 : 759155, Prediction : 7.118988

OPReactantPairId: 3408, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

Pos data
C[CH+:20]C.C[CH+]C.CO[C:13]1=[C:12]2C=CC=C[C:11]2=[CH:10]C=C1.COC1=C2C=CC=CC2=CC=C1

OrbPairId : 4003, Prediction : 13.118426

Neg data
C[CH+:20]C.C[CH+]C.COc1cccc2c1cccc2.COC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1

OrbPairId : 4793920, Prediction : 13.341717
C[CH+:20]C.C[CH+]C.COc1cccc2c1cccc2.COC1=C2[CH:10]=[CH:11]C=CC2=CC=C1

OrbPairId : 4715808, Prediction : 13.665874

OPReactantPairId: 2982, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC1[C:20]([Br+:21]1)(C)C.CC1C([Br+]1)(C)C.[OH2:10].O

OrbPairId : 3115, Prediction : 16.499939

Neg data
C[CH:20]1C([Br+:21]1)(C)C.CC1C([Br+]1)(C)C.[OH2:10].O

OrbPairId : 3252055, Prediction : 16.643778

OPReactantPairId: 3394, ReactionConditionsId: 2

NumPos: 1, numNeg: 3, Link

Pos data
C[CH+:20]C.C[CH+]C.C[C:13]1=[C:12]2C=CC=C[C:11]2=[CH:10]C=C1.CC1=C2C=CC=CC2=CC=C1

OrbPairId : 3986, Prediction : 13.168625

Neg data
C[CH+:20]C.C[CH+]C.Cc1cccc2c1cccc2.CC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1

OrbPairId : 4594596, Prediction : 13.335347
C[CH+:20]C.C[CH+]C.Cc1cccc2c1cccc2.CC1=C2C=C[CH:10]=[CH:11]C2=CC=C1

OrbPairId : 4652958, Prediction : 13.979744
C[CH+:20]C.C[CH+]C.Cc1cccc2c1cccc2.CC1=C2[CH:10]=[CH:11]C=CC2=CC=C1

OrbPairId : 4531277, Prediction : 14.014732

OPReactantPairId: 3111, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
CC1[CH:20]([O:21]1)CCC[O-:10].CC1C(O1)CCC[O-]

OrbPairId : 3469, Prediction : 10.150962

Neg data
C[CH:20]1C([O:21]1)CCC[O-:10].CC1C(O1)CCC[O-]

OrbPairId : 3635078, Prediction : 12.127436

OPReactantPairId: 1631, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1632, Prediction : 12.263090

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

OrbPairId : 254977, Prediction : 12.993774

OPReactantPairId: 1665, ReactionConditionsId: 1

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 : 1670, Prediction : 12.383102
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 : 1671, Prediction : 14.019715

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

OrbPairId : 822788, Prediction : 12.548909

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 : 12.384571

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

OrbPairId : 1850216, Prediction : 15.956544

OPReactantPairId: 1730, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, 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 : 11.735749

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

OrbPairId : 236752, Prediction : 14.259402
[H:20][O+:21]=C(C)C.CC(=[OH+])C.C[C:11](=[CH2:10])O.CC(=C)O

OrbPairId : 225394, Prediction : 11.774091

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 : 0.167538

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

OrbPairId : 1791217, Prediction : 0.203178

OPReactantPairId: 3386, ReactionConditionsId: 2

NumPos: 1, numNeg: 4, 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 : 13.241476

Neg data
C[CH+:20]C.C[CH+]C.c1ccc2c(c1)cccc2Br.C1=CC2=C[CH:10]=[CH:11]C(=C2C=C1)Br

OrbPairId : 4370673, Prediction : 14.073845
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 : 4282711, Prediction : 13.565056
C[CH+:20]C.C[CH+]C.c1ccc2c(c1)cccc2Br.[CH:10]1=[CH:11]C2=CC=CC(=C2C=C1)Br

OrbPairId : 4277741, Prediction : 13.979067
C[CH+:20]C.C[CH+]C.c1ccc2c(c1)cccc2Br.[CH:11]1=[CH:10]C2=CC=CC(=C2C=C1)Br

OrbPairId : 4296953, Prediction : 14.066027

OPReactantPairId: 2469, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2547, Prediction : 11.204015

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

OrbPairId : 1902859, Prediction : 12.286777
[H:20][OH2+:21].[CH2:11]=[CH:10]CO.C=CCO.[OH3+]

OrbPairId : 1891166, Prediction : 12.019902

OPReactantPairId: 2133, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH:21](CC#[C-])[CH2:22][Br:23].[C-]#CCCCBr.[NH2-:10].[NH2-]

OrbPairId : 2172, Prediction : 15.926123

Neg data
[C-]#CCC[CH2:20][Br:21].[C-]#CCCCBr.[NH2-:10].[NH2-]

OrbPairId : 1128862, Prediction : 16.731733

OPReactantPairId: 2909, ReactionConditionsId: 7

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH:21]1CC=CC([CH:22]1[Br:23])C.CC1C=CCCC1Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 3034, Prediction : 12.937032

Neg data
[H:20][C:21]1(C=CCC[CH:22]1[Br:23])C.CC1C=CCCC1Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 3426048, Prediction : 13.154521

OPReactantPairId: 2003, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2035, Prediction : 19.078946

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

OrbPairId : 883591, Prediction : 20.758469

OPReactantPairId: 2163, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH:21]1CC=CC([CH:22]1[Br:23])C.CC1C=CCCC1Br.[NH2-:10].[NH2-]

OrbPairId : 2206, Prediction : 17.683006

Neg data
[H:20][C:21]1(C=CCC[CH:22]1[Br:23])C.CC1C=CCCC1Br.[NH2-:10].[NH2-]

OrbPairId : 1362274, Prediction : 17.874356

OPReactantPairId: 2932, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC(C)(C)[CH:20]1C[Br+:21]1.CC(C)(C)C1C[Br+]1.[OH2:10].O

OrbPairId : 3065, Prediction : 17.234304

Neg data
CC(C)(C)C1[CH2:20][Br+:21]1.CC(C)(C)C1C[Br+]1.[OH2:10].O

OrbPairId : 3177088, Prediction : 17.859147

OPReactantPairId: 3144, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
[H-].[H-:10].[H:20][O:21]CCCBr.C(CO)CBr

OrbPairId : 3514, Prediction : 17.816349

Neg data
[H-].[H-:10].[H:20][CH:21](CO)[CH2:22][Br:23].C(CO)CBr

OrbPairId : 3597974, Prediction : 18.181838

OPReactantPairId: 2019, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC[C:20]#[NH+:21].CCC#[NH+].[OH2:10].O

OrbPairId : 2052, Prediction : 7.712762

Neg data
[H:20][N+:21]#CCC.CCC#[NH+].[OH2:10].O

OrbPairId : 903527, Prediction : 12.342097

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 : 3.337756

Neg data
Cc1ccncc1.CC1=CC=N[CH:20]=[CH:21]1.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 3135665, Prediction : 4.955144

OPReactantPairId: 3591, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data
[H:20][C:21](C)([CH2:22][Br:23])O.CC(CBr)O.[OH-:10].[OH-]

OrbPairId : 4209, Prediction : 14.177271
CC([CH2:20][Br:21])O.CC(CBr)O.[OH-:10].[OH-]

OrbPairId : 4207, Prediction : 15.570018

Neg data
[H:20][O:21]C(C)CBr.CC(CBr)O.[OH-:10].[OH-]

OrbPairId : 5077691, Prediction : 15.744212

OPReactantPairId: 1717, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC[NH2:10].CCN.CCOC(=O)CC[C:20](=[O:21])C.CCOC(=O)CCC(=O)C

OrbPairId : 1728, Prediction : -0.347412

Neg data
CC[NH2:10].CCN.CCO[C:20](=[O:21])CCC(=O)C.CCOC(=O)CCC(=O)C

OrbPairId : 226009, Prediction : 0.832929

OPReactantPairId: 1739, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

Pos data
C[C:13]1=[C:12]2C=CC=C[C:11]2=[CH:10]C=C1.CC1=C2C=CC=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 1752, Prediction : 7.825974

Neg data
Cc1cccc2c1cccc2.CC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 574960, Prediction : 8.006314
Cc1cccc2c1cccc2.CC1=C2C=C[CH:10]=[CH:11]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 638403, Prediction : 8.518595
Cc1cccc2c1cccc2.CC1=C2[CH:10]=[CH:11]C=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 508454, Prediction : 8.489860

OPReactantPairId: 3675, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4300, Prediction : 8.766870

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

OrbPairId : 5252101, Prediction : 15.775232

OPReactantPairId: 2952, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][CH2:21][CH:22](CC)[N+:23](C)(C)C.CCC(C)[N+](C)(C)C.[OH-:10].[OH-]

OrbPairId : 3084, Prediction : 14.025098

Neg data
[H:20][CH:21](C)[CH:22](C)[N+:23](C)(C)C.CCC(C)[N+](C)(C)C.[OH-:10].[OH-]

OrbPairId : 3179602, Prediction : 14.214040
CC[CH:20](C)[N+:21](C)(C)C.CCC(C)[N+](C)(C)C.[OH-:10].[OH-]

OrbPairId : 3179543, Prediction : 15.260155

OPReactantPairId: 2996, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC1(CCCC1)[CH:20]2C[Br+:21]2.CC1(CCCC1)C2C[Br+]2.[OH2:10].O

OrbPairId : 3130, Prediction : 17.069888

Neg data
CC1(CCCC1)C2[CH2:20][Br+:21]2.CC1(CCCC1)C2C[Br+]2.[OH2:10].O

OrbPairId : 3399455, Prediction : 17.825552