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 : -8.580343

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

OrbPairId : 5205930, Prediction : -8.139800

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 : -13.472458

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

OrbPairId : 1117404, Prediction : -12.599385

OPReactantPairId: 1934, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3631, Prediction : -17.148580

Neg data
c1ccc(c(c1)O)Br.[CH:11]1=[CH:10]C(=C(C=C1)Br)O.[Br:20][Br:21].BrBr

OrbPairId : 728125, Prediction : -15.552467

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 : -14.278827

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 : -12.701390

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 : -24.303263

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 : -18.643843

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 : -14.916412

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 : -14.080095

OPReactantPairId: 1934, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1961, Prediction : -16.953309

Neg data
c1ccc(c(c1)O)Br.[CH:11]1=[CH:10]C(=C(C=C1)Br)O.[Br:20][Br:21].BrBr

OrbPairId : 726999, Prediction : -15.372891

OPReactantPairId: 2731, ReactionConditionsId: 1

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 : 3297, Prediction : -34.592396

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

OrbPairId : 2644580, Prediction : -33.429558
CC(=C)N1CCCC1.CC(=C)N1CCCC1.[CH2:21]=[CH:20]C#N.C=CC#N

OrbPairId : 2548946, Prediction : -33.724905

OPReactantPairId: 3793, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][O:21]C.CC[NH+](CC)C(C)(C)[O-:10].CC[NH+](CC)C(C)(C)[O-].CO

OrbPairId : 4434, Prediction : -26.176219

Neg data
[H:20][N+:21](CC)(CC)C(C)(C)[O-].CC[NH+](CC)C(C)(C)[O-:10].CO.CO

OrbPairId : 5487092, Prediction : -22.462244
[H:20][N+:21](CC)(CC)C(C)(C)[O-].CC[NH+](CC)C(C)(C)[O-].C[OH:10].CO

OrbPairId : 5449673, Prediction : -25.702897

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 : -35.141245

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

OrbPairId : 2650031, Prediction : -33.899948
CC(=C)N1CCCC1.CC(=C)N1CCCC1.[CH2:21]=[CH:20]C#N.C=CC#N

OrbPairId : 2555116, Prediction : -34.220202

OPReactantPairId: 3245, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
C1=CC=C(C=C1)C(=O)O[C:13]2=[CH:12][CH:11]=[CH:10]C=C2.C1=CC=C(C=C1)C(=O)OC2=CC=CC=C2.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3677, Prediction : -24.267684
C1=CC=C(C=C1)C(=O)O[C:11]2=[CH:10]C=CC=C2.C1=CC=C(C=C1)C(=O)OC2=CC=CC=C2.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3678, Prediction : -24.197400

Neg data
c1ccc(cc1)C(=O)Oc2ccccc2.[CH:10]1=[CH:11]C=C(C=C1)C(=O)OC2=CC=CC=C2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3845202, Prediction : -23.844816

OPReactantPairId: 1675, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, 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 : -18.544021

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

OrbPairId : 144736, Prediction : -14.292436

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 : -12.786645

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

OrbPairId : 2713019, Prediction : -11.178869

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 : -14.634927

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 : -14.201684

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 : -17.841066

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

OrbPairId : 1142786, Prediction : -16.947830

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 : -15.213573

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 : -14.795838

OPReactantPairId: 3237, ReactionConditionsId: 2

NumPos: 1, numNeg: 4, 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 : -23.861436

Neg data
c1ccc2c(c1)cccc2Br.C1=CC2=C[CH:10]=[CH:11]C(=C2C=C1)Br.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 4161866, Prediction : -22.990631
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 : -23.275528
c1ccc2c(c1)cccc2Br.[CH:10]1=[CH:11]C2=CC=CC(=C2C=C1)Br.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3820190, Prediction : -23.197889
c1ccc2c(c1)cccc2Br.[CH:11]1=[CH:10]C2=CC=CC(=C2C=C1)Br.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3885564, Prediction : -23.447999

OPReactantPairId: 2197, ReactionConditionsId: 6

NumPos: 2, numNeg: 1, Link

Pos data
[H:20][C:21]1=[C:22](C=NC=C1)[Cl:23].C1=CN=CC(=C1)Cl.[NH2-:10].[NH2-]

OrbPairId : 2243, Prediction : -16.202629
[H:20][C:21]1=[C:22](C=CC=N1)[Cl:23].C1=CC(=CN=C1)Cl.[NH2-:10].[NH2-]

OrbPairId : 2245, Prediction : -16.241303

Neg data
c1cc(cnc1)Cl.C1=C[N:23]=[CH:22][C:21](=[CH:20]1)Cl.[NH2-:10].[NH2-]

OrbPairId : 1368514, Prediction : -15.627940

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 : -25.598022

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 : -21.158597

OPReactantPairId: 2751, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[Li:11][CH2:10]C=C.[Li]CC=C.CC1[CH2:20][O:21]1.CC1CO1

OrbPairId : 2857, Prediction : 18.846023

Neg data
[Li:11][CH2:10]C=C.[Li]CC=C.C[CH:20]1C[O:21]1.CC1CO1

OrbPairId : 2657603, Prediction : 19.080363

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 : -24.411190

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

OrbPairId : 1813698, Prediction : -21.805604

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 : -15.952734

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

OrbPairId : 4328814, Prediction : -15.338803
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 : -15.421944
C[CH+:20]C.C[CH+]C.c1ccc2c(c1)cccc2Br.[CH:10]1=[CH:11]C2=CC=CC(=C2C=C1)Br

OrbPairId : 4211563, Prediction : -15.483470
C[CH+:20]C.C[CH+]C.c1ccc2c(c1)cccc2Br.[CH:11]1=[CH:10]C2=CC=CC(=C2C=C1)Br

OrbPairId : 4235515, Prediction : -15.664643

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 : -13.149112

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

OrbPairId : 2610121, Prediction : -11.936407

OPReactantPairId: 2394, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
CCO[C:20]1([CH2:21]C1C)[O-:10].CCOC1(CC1C)[O-]

OrbPairId : 2466, Prediction : -24.435853

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

OrbPairId : 1812271, Prediction : -21.685471

OPReactantPairId: 1724, ReactionConditionsId: 1

NumPos: 1, numNeg: 4, 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 : 1736, Prediction : -16.766087

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

OrbPairId : 507925, Prediction : -15.692956
c1ccc2c(c1)cccc2Br.[CH:11]1=[CH:10]C2=CC=CC(=C2C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 298047, Prediction : -16.248973
c1ccc2c(c1)cccc2Br.[CH:10]1=[CH:11]C2=CC=CC(=C2C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 241537, Prediction : -16.006341
c1ccc2c(c1)cccc2Br.[CH:12]1=[CH:13]C2=CC=CC(=C2[CH:10]=[CH:11]1)Br.[Br:20][Br:21].BrBr

OrbPairId : 256827, Prediction : -16.108751

OPReactantPairId: 3318, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][NH+:21](C(C)(C)[O-])O.CC(C)([NH2+]O)[O-].[NH2:10]O.NO

OrbPairId : 3900, Prediction : -25.298359

Neg data
[H:20][NH+:21](C(C)(C)[O-])O.CC(C)([NH2+]O)[O-:10].NO.NO

OrbPairId : 4011979, Prediction : -23.405175

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 : -23.585391

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 : -21.735414

OPReactantPairId: 2983, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3114, Prediction : -12.204669

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

OrbPairId : 3166762, Prediction : -11.082043
C[C:20](=[OH+:21])CBr.CC(=[OH+])CBr.[OH2:10].O

OrbPairId : 3166731, Prediction : -8.810722

OPReactantPairId: 3228, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
C1=CC=C(C=C1)C(=O)O[C:13]2=[CH:12][CH:11]=[CH:10]C=C2.C1=CC=C(C=C1)C(=O)OC2=CC=CC=C2.[Br:20][Br:21].BrBr

OrbPairId : 3642, Prediction : -17.330079
C1=CC=C(C=C1)C(=O)O[C:11]2=[CH:10]C=CC=C2.C1=CC=C(C=C1)C(=O)OC2=CC=CC=C2.[Br:20][Br:21].BrBr

OrbPairId : 3643, Prediction : -17.022883

Neg data
c1ccc(cc1)C(=O)Oc2ccccc2.[CH:10]1=[CH:11]C=C(C=C1)C(=O)OC2=CC=CC=C2.[Br:20][Br:21].BrBr

OrbPairId : 3795388, Prediction : -16.776507

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 : -11.953532

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

OrbPairId : 2952277, Prediction : -10.869180
CC[C:20](=[OH+:21])CBr.CCC(=[OH+])CBr.[OH2:10].O

OrbPairId : 2952229, Prediction : -8.737565

OPReactantPairId: 1724, ReactionConditionsId: 2

NumPos: 1, numNeg: 4, 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 : -16.951415

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

OrbPairId : 510611, Prediction : -15.852362
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 : -16.291665
c1ccc2c(c1)cccc2Br.[CH:11]1=[CH:10]C2=CC=CC(=C2C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 298471, Prediction : -16.410229
c1ccc2c(c1)cccc2Br.[CH:10]1=[CH:11]C2=CC=CC(=C2C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 241758, Prediction : -16.170114