OPReactantPairId: 1762, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 1776, Prediction : 9.403912
CC(=O)C1=CC2=C(C=C[CH:11]=[CH:10]2)C=C1.CC(=O)C1=CC2=C(C=CC=C2)C=C1.[Br:20][Br:21].BrBr

OrbPairId : 1779, Prediction : 9.539282

Neg data
CC(=O)c1ccc2ccccc2c1.CC(=O)[C:12]1=[CH:13]C2=C(C=CC=C2)[CH:10]=[CH:11]1.[Br:20][Br:21].BrBr

OrbPairId : 609533, Prediction : 9.668365

OPReactantPairId: 1795, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CCCC[OH:10].CCCCO.CO[C:22](=[OH+:23])[CH:21]=[CH2:20].COC(=[OH+])C=C

OrbPairId : 1813, Prediction : 9.932804

Neg data
CCCC[OH:10].CCCCO.CO[C:20](=[OH+:21])C=C.COC(=[OH+])C=C

OrbPairId : 512887, Prediction : 10.519455

OPReactantPairId: 1660, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC[OH:10].CCO.CO[C:22](=[OH+:23])[CH:21]=[CH2:20].COC(=[OH+])C=C

OrbPairId : 1665, Prediction : 10.012900

Neg data
CC[OH:10].CCO.CO[C:20](=[OH+:21])C=C.COC(=[OH+])C=C

OrbPairId : 124196, Prediction : 10.596792

OPReactantPairId: 2761, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[Li:11][C:10]1=CC=CC=C1.[Li]C1=CC=CC=C1.CCOC(=O)CC[C:20](=[O:21])C.CCOC(=O)CCC(=O)C

OrbPairId : 2869, Prediction : 26.013226

Neg data
[Li]c1ccccc1.[Li:11][C:10]1=CC=CC=C1.CCO[C:20](=[O:21])CCC(=O)C.CCOC(=O)CCC(=O)C

OrbPairId : 2642496, Prediction : 27.688815

OPReactantPairId: 3711, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CCC1([CH:20]([O:21]1)C)C.CCC1(C(O1)C)C.[OH-:10].[OH-]

OrbPairId : 4343, Prediction : 20.225115

Neg data
CC[C:20]1(C([O:21]1)C)C.CCC1(C(O1)C)C.[OH-:10].[OH-]

OrbPairId : 5205930, Prediction : 20.734732

OPReactantPairId: 2738, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].CCC(C)(N1CCCC1)[OH:10].CCC(C)(N1CCCC1)O.[OH3+]

OrbPairId : 2843, Prediction : 10.615895

Neg data
[H:20][OH2+:21].CCC(C)([N:10]1CCCC1)O.CCC(C)(N1CCCC1)O.[OH3+]

OrbPairId : 2610121, Prediction : 13.200592

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 : 17.377068

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

OrbPairId : 671145, Prediction : 17.552469

OPReactantPairId: 2186, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2231, Prediction : 9.150138

Neg data
CC(C)[CH:20](CC(C(C)C)Br)[Br:21].CC(C)C(CC(C(C)C)Br)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1405379, Prediction : 10.268380

OPReactantPairId: 2827, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2937, Prediction : 7.792114

Neg data
[H:20][C:21](C)(C)[CH:22](CC=C(C)C)[Br:23].CC(C)C(CC=C(C)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 2970859, Prediction : 9.731494
CC(C)[CH:20](CC=C(C)C)[Br:21].CC(C)C(CC=C(C)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 2970819, Prediction : 9.162936

OPReactantPairId: 3091, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, 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 : 12.613910

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

OrbPairId : 3542416, Prediction : 14.006364
CC[CH+:20]OC.CC[CH+]OC.CC(C[O:10]C)Br.CC(COC)Br

OrbPairId : 3451129, Prediction : 13.365871

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 : 10.791484

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 : 12.009926

OPReactantPairId: 1580, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 3717, Prediction : 10.290159
C[CH+:20]C.C[CH+]C.C1=C[CH:10]=[C:11](C=C1)Br.C1=CC=C(C=C1)Br

OrbPairId : 3718, Prediction : 10.706864

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

OrbPairId : 130987, Prediction : 10.367563

OPReactantPairId: 2741, ReactionConditionsId: 1

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 : 3453, Prediction : 12.052764

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 : 2756015, Prediction : 12.801283

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 : 7.439204

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 : 9.033982

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 : 8.041685
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 : 7.926464

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 : 10.247536

OPReactantPairId: 1748, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[C:11]1=[CH:10]C2=C(C=CC=C2)C=C1.CC1=CC2=C(C=CC=C2)C=C1.[Br:20][Br:21].BrBr

OrbPairId : 1761, Prediction : 9.772975

Neg data
Cc1ccc2ccccc2c1.CC1=CC2=C([CH:13]=[CH:12][CH:11]=[CH:10]2)C=C1.[Br:20][Br:21].BrBr

OrbPairId : 659387, Prediction : 9.972245

OPReactantPairId: 3020, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
C[N:10](C)C1=CC=CC=C1.CN(C)C1=CC=CC=C1.[CH3:20][I:21].CI

OrbPairId : 3154, Prediction : 0.756470

Neg data
CN(C)c1ccccc1.C[N:12](C)[C:11]1=[CH:10]C=CC=C1.[CH3:20][I:21].CI

OrbPairId : 3315810, Prediction : 5.236762

OPReactantPairId: 2778, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2886, Prediction : 9.004364

Neg data
CC[CH2:20][Br:21].CCCBr.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 2713019, Prediction : 12.752723

OPReactantPairId: 2334, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
CCC1([CH:20]([O:21]1)C)C.CCC1(C(O1)C)C.CC[O-:10].CC[O-]

OrbPairId : 2397, Prediction : 10.784451

Neg data
CC[C:20]1(C([O:21]1)C)C.CCC1(C(O1)C)C.CC[O-:10].CC[O-]

OrbPairId : 1717642, Prediction : 11.370073

OPReactantPairId: 2334, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CCC1([CH:20]([O:21]1)C)C.CCC1(C(O1)C)C.CC[O-:10].CC[O-]

OrbPairId : 4170, Prediction : 11.909431

Neg data
CC[C:20]1(C([O:21]1)C)C.CCC1(C(O1)C)C.CC[O-:10].CC[O-]

OrbPairId : 1713384, Prediction : 12.431954

OPReactantPairId: 1517, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1512, Prediction : 4.620808

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

OrbPairId : 49823, Prediction : 5.576120

OPReactantPairId: 3095, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3403, Prediction : -1.477134

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

OrbPairId : 3630006, Prediction : 7.698885
C[CH+]C(C)c1ccccc1.C[CH+:20]C(C)[C:11]1=[CH:10]C=CC=C1

OrbPairId : 3618520, Prediction : 2.470270

OPReactantPairId: 2350, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 3415, Prediction : 7.530713

Neg data
C[CH:20](C(=O)C)[Br:21].CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1687535, Prediction : 13.307047
[H:20][C:21](C)([C:22](=[O:23])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1686728, Prediction : 18.736158
CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1686600, Prediction : 15.313270

OPReactantPairId: 1762, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 3661, Prediction : 8.066841
CC(=O)C1=CC2=C(C=C[CH:11]=[CH:10]2)C=C1.CC(=O)C1=CC2=C(C=CC=C2)C=C1.[Br:20][Br:21].BrBr

OrbPairId : 3662, Prediction : 8.202992

Neg data
CC(=O)c1ccc2ccccc2c1.CC(=O)[C:12]1=[CH:13]C2=C(C=CC=C2)[CH:10]=[CH:11]1.[Br:20][Br:21].BrBr

OrbPairId : 603224, Prediction : 8.330710

OPReactantPairId: 2350, ReactionConditionsId: 3

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 2414, Prediction : 6.757811

Neg data
C[CH:20](C(=O)C)[Br:21].CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1683780, Prediction : 12.090072
[H:20][C:21](C)([C:22](=[O:23])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1683024, Prediction : 17.823158
CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1682907, Prediction : 14.602714

OPReactantPairId: 2760, ReactionConditionsId: 3

NumPos: 2, numNeg: 1, Link

Pos data
[H:20][C:21]1(CCCC([CH:22]1[Cl:23])C)CC.CCC1CCCC(C1Cl)C.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 2867, Prediction : 5.288399
[H:20][C:21]1(CCCC([CH:22]1[Cl:23])CC)C.CCC1CCCC(C1Cl)C.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 2868, Prediction : 4.470924

Neg data
CCC1CCCC([CH:20]1[Cl:21])C.CCC1CCCC(C1Cl)C.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 2868822, Prediction : 5.702976

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 : 11.891531

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

OrbPairId : 1870747, Prediction : 15.122538

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 : 4.512511

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 : 4.797947

OPReactantPairId: 3250, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)Br.C1=CC=C(C=C1)Br.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3685, Prediction : -0.174114
C1=C[CH:10]=[C:11](C=C1)Br.C1=CC=C(C=C1)Br.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3686, Prediction : -0.867244

Neg data
c1ccc(cc1)Br.[CH:11]1=[CH:10]C=C(C=C1)Br.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3809515, Prediction : -0.506135

OPReactantPairId: 1580, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 1579, Prediction : 11.419819
C[CH+:20]C.C[CH+]C.C1=C[CH:10]=[C:11](C=C1)Br.C1=CC=C(C=C1)Br

OrbPairId : 1582, Prediction : 11.849661

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

OrbPairId : 78485, Prediction : 11.511067

OPReactantPairId: 1786, ReactionConditionsId: 1

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 : 1803, Prediction : 8.632932

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 : 689746, Prediction : 10.227701

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 : -1.621022

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

OrbPairId : 4053484, Prediction : 1.749031
[H:20][CH2:21][C:22](=[NH+:23]O)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4049354, Prediction : 7.722963
C[C:20](=[NH+:21]O)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4049302, Prediction : 0.320233

OPReactantPairId: 3426, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

Pos data
[H:10][CH:11]([CH+:20]C)OC1=CC=CC=C1.C[CH+]COC1=CC=CC=C1

OrbPairId : 4028, Prediction : 0.486385

Neg data
C[CH+]COc1ccccc1.C[CH+:20]CO[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 4540134, Prediction : 5.948573
C[CH+]COc1ccccc1.C[CH+:20]C[O:12][C:11]1=[CH:10]C=CC=C1

OrbPairId : 4471897, Prediction : 6.386765

OPReactantPairId: 2379, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2451, Prediction : 9.988908

Neg data
CC[CH:20](C(C)C)[Br:21].CCC(C(C)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1836977, Prediction : 11.431246

OPReactantPairId: 1879, ReactionConditionsId: 2

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 : 3961, Prediction : 2.006481
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 : 3962, Prediction : 1.908902

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

OrbPairId : 1131500, Prediction : 3.310635

OPReactantPairId: 1748, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C[C:11]1=[CH:10]C2=C(C=CC=C2)C=C1.CC1=CC2=C(C=CC=C2)C=C1.[Br:20][Br:21].BrBr

OrbPairId : 3666, Prediction : 8.580986

Neg data
Cc1ccc2ccccc2c1.CC1=CC2=C([CH:13]=[CH:12][CH:11]=[CH:10]2)C=C1.[Br:20][Br:21].BrBr

OrbPairId : 664817, Prediction : 8.776847

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 : 2.977832
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 : 2.894088

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 : 4.296810

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 : 16.710168

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

OrbPairId : 2952277, Prediction : 17.717250
CC[C:20](=[OH+:21])CBr.CCC(=[OH+])CBr.[OH2:10].O

OrbPairId : 2952229, Prediction : 19.275280

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 : 5.434992

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

OrbPairId : 389178, Prediction : 9.364789

OPReactantPairId: 2412, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2484, Prediction : 9.311726

Neg data
CC[CH:20](C)[Br:21].CCC(C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1737201, Prediction : 12.043703

OPReactantPairId: 2663, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2760, Prediction : -9.396082

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

OrbPairId : 2320849, Prediction : -6.505820

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 : -4.604396

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

OrbPairId : 226713, Prediction : -2.499647

OPReactantPairId: 1720, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 1731, Prediction : 13.867760
CC[CH+:20]OC.CC[CH+]OC.CC[OH:10].CCO

OrbPairId : 1732, Prediction : 14.345407

Neg data
CC[CH+:20][O:10]C.CC[CH+]OC.CCO.CCO

OrbPairId : 250362, Prediction : 14.006364

OPReactantPairId: 1620, ReactionConditionsId: 1

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 : 1620, Prediction : 9.183756
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 : 1623, Prediction : 9.078943

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 : 763118, Prediction : 11.398142

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 : 4.508068

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

OrbPairId : 425099, Prediction : 8.420704

OPReactantPairId: 2971, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3104, Prediction : 13.865597

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

OrbPairId : 3132665, Prediction : 14.064780
CC[C:20](CC)(C(C)C)[N+:21](C)(C)C.CCC(CC)(C(C)C)[N+](C)(C)C.[OH-:10].[OH-]

OrbPairId : 3132612, Prediction : 14.487720