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 : -44.487410
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 : -42.566904

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 : -40.681251

OPReactantPairId: 2783, ReactionConditionsId: 3

NumPos: 1, numNeg: 4, Link

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

OrbPairId : 2891, Prediction : -74.840547

Neg data
[H:20][C:21]1=CC=CC=[C:22]1[N+:23]#N.c1ccc(cc1)N.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[NH2:10]

OrbPairId : 2831897, Prediction : -72.326684
[H:20][C:21]1=[C:22](C=CC=C1)[N+:23]#N.c1ccc(cc1)N.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[NH2:10]

OrbPairId : 2831800, Prediction : -70.607912
[H:20][NH:21]C1=CC=CC=C1.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[NH2:10]

OrbPairId : 2827172, Prediction : -68.148381
[H:20][NH:21]C1=CC=CC=C1.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N.[CH:12]1=[CH:13]C=C([CH:10]=[CH:11]1)N

OrbPairId : 2688216, Prediction : -73.948651

OPReactantPairId: 1484, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][Br:21].C[C:10](=[CH:11]OC)C.CC(=COC)C.Br

OrbPairId : 1480, Prediction : -47.726272

Neg data
[H:20][Br:21].C[C:11](=[CH:10]OC)C.CC(=COC)C.Br

OrbPairId : 22530, Prediction : -47.047550

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 : -42.631257

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

OrbPairId : 3252765, Prediction : -40.177040

OPReactantPairId: 3316, ReactionConditionsId: 2

NumPos: 2, numNeg: 2, Link

Pos data
C[CH+:20]C.C[CH+]C.CO[C:13]1=[CH:12][CH:11]=[CH:10]C(=C1)[N+](=O)[O-].COC1=CC=CC(=C1)[N+](=O)[O-]

OrbPairId : 3871, Prediction : -51.354768
C[CH+:20]C.C[CH+]C.CO[C:11]1=[CH:10]C=CC(=C1)[N+](=O)[O-].COC1=CC=CC(=C1)[N+](=O)[O-]

OrbPairId : 3872, Prediction : -41.610579

Neg data
C[CH+:20]C.C[CH+]C.COc1cccc(c1)[N+](=O)[O-].C[O:12][C:11]1=[CH:10]C(=CC=C1)[N+](=O)[O-]

OrbPairId : 4106771, Prediction : -48.156511
C[CH+:20]C.C[CH+]C.COc1cccc(c1)[N+](=O)[O-].C[O:10]C1=CC(=CC=C1)[N+](=O)[O-]

OrbPairId : 4094556, Prediction : -49.407236

OPReactantPairId: 2032, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3870, Prediction : -33.606182

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

OrbPairId : 942473, Prediction : -32.827755

OPReactantPairId: 1921, ReactionConditionsId: 2

NumPos: 1, numNeg: 4, 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 : -42.003710

Neg data
COc1cccc2c1cccc2.COC1=C2C=C[CH:10]=[CH:11]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 1157025, Prediction : -41.201796
COc1cccc2c1cccc2.COC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 1081446, Prediction : -41.834144
COc1cccc2c1cccc2.COC1=C2[CH:10]=[CH:11]C=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 1003393, Prediction : -41.537786
COc1cccc2c1cccc2.C[O:12][C:11]1=[C:10]2C=CC=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 789707, Prediction : -40.902899

OPReactantPairId: 3251, 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.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3687, Prediction : -57.233153

Neg data
COc1cccc2c1cccc2.COC1=C2C=C[CH:10]=[CH:11]C2=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 4001985, Prediction : -56.717968
COc1cccc2c1cccc2.COC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3970038, Prediction : -57.026151

OPReactantPairId: 1492, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20]CBr.C[CH+]CBr.[Br-:10].[Br-]

OrbPairId : 1484, Prediction : -21.554310

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

OrbPairId : 25950, Prediction : -20.837024

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 : -41.901533

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

OrbPairId : 510611, Prediction : -40.306584
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 : -40.809844
c1ccc2c(c1)cccc2Br.[CH:11]1=[CH:10]C2=CC=CC(=C2C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 298471, Prediction : -41.341893
c1ccc2c(c1)cccc2Br.[CH:10]1=[CH:11]C2=CC=CC(=C2C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 241758, Prediction : -41.179607

OPReactantPairId: 2305, ReactionConditionsId: 3

NumPos: 1, numNeg: 4, Link

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

OrbPairId : 2365, Prediction : -74.850575

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

OrbPairId : 2387024, Prediction : -70.544025
[H:20][O:21]C1=CC=CC=C1.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N.[CH:11]1=[CH:10]C=C(C=C1)O

OrbPairId : 1574108, Prediction : -73.184616
[H:20][O:21]C1=CC=CC=C1.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N.[CH:12]1=[CH:13]C=C([CH:10]=[CH:11]1)O

OrbPairId : 1508666, Prediction : -73.035877
[H:20][O:21]C1=CC=CC=C1.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N.[CH:10]1=[CH:11]C=C(C=C1)O

OrbPairId : 1490024, Prediction : -73.133054

OPReactantPairId: 2743, ReactionConditionsId: 3

NumPos: 1, numNeg: 8, Link

Pos data
CC1=C[CH:10]=[C:11](C=C1)N.CC1=CC=C(C=C1)N.C1=CC=C(C=C1)[N+:21]#[N:20].C1=CC=C(C=C1)[N+]#N

OrbPairId : 2849, Prediction : -80.392590

Neg data
Cc1ccc(cc1)N.CC1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[N+:20]#[N:21]

OrbPairId : 3108073, Prediction : -75.504100
[H:20][C:21]1=CC=CC=[C:22]1[N+:23]#N.Cc1ccc(cc1)N.CC1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+]#N

OrbPairId : 3107878, Prediction : -72.368510
Cc1ccc(cc1)N.CC1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+]#N.C1=CC=[C:22]([CH:21]=[CH:20]1)[N+:23]#N

OrbPairId : 3107766, Prediction : -78.390879
[H:20][C:21]1=[C:22](C=CC=C1)[N+:23]#N.Cc1ccc(cc1)N.CC1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+]#N

OrbPairId : 3107641, Prediction : -70.653699
CC1=CC=C(C=C1)[NH2:10].CC1=C[CH:20]=[C:21](C=C1)N.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 3098934, Prediction : -77.411110
CC1=CC=C(C=C1)[NH2:10].CC1=CC=C([CH:20]=[CH:21]1)N.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 3097056, Prediction : -77.569889
[H:20][NH:21]C1=CC=C(C=C1)C.CC1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 3094915, Prediction : -68.245219
[H:20][CH2:21]C1=CC=C(C=C1)N.CC1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 3094208, Prediction : -73.818746

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 : -43.027258

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 : -40.278967

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 : -40.656979

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

OrbPairId : 2150560, Prediction : -39.409793

OPReactantPairId: 3408, ReactionConditionsId: 2

NumPos: 1, numNeg: 3, 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 : -43.001222

Neg data
C[CH+:20]C.C[CH+]C.COc1cccc2c1cccc2.COC1=C2C=C[CH:10]=[CH:11]C2=CC=C1

OrbPairId : 4938124, Prediction : -42.356394
C[CH+:20]C.C[CH+]C.COc1cccc2c1cccc2.COC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1

OrbPairId : 4834915, Prediction : -42.794050
C[CH+:20]C.C[CH+]C.COc1cccc2c1cccc2.COC1=C2[CH:10]=[CH:11]C=CC2=CC=C1

OrbPairId : 4740549, Prediction : -42.745134

OPReactantPairId: 2418, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[Li:11][C:10]1=CC=CC=C1.[Li]C1=CC=CC=C1.CN(C)[C:20](=[O:21])CC#N.CN(C)C(=O)CC#N

OrbPairId : 2491, Prediction : -23.972246

Neg data
[H:20][CH:21](C#N)C(=O)N(C)C.[Li]c1ccccc1.[Li:11][C:10]1=CC=CC=C1.CN(C)C(=O)CC#N

OrbPairId : 1827670, Prediction : -22.973124

OPReactantPairId: 2028, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3875, Prediction : -42.072535

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

OrbPairId : 926138, Prediction : -41.582053

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 : -31.496727

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

OrbPairId : 4864485, Prediction : -30.387447

OPReactantPairId: 1921, ReactionConditionsId: 1

NumPos: 1, numNeg: 4, 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 : 1947, Prediction : -41.810848

Neg data
COc1cccc2c1cccc2.COC1=C2C=C[CH:10]=[CH:11]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 1147867, Prediction : -41.012079
COc1cccc2c1cccc2.COC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 1071985, Prediction : -41.640052
COc1cccc2c1cccc2.COC1=C2[CH:10]=[CH:11]C=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 994169, Prediction : -41.350400
COc1cccc2c1cccc2.C[O:12][C:11]1=[C:10]2C=CC=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 784742, Prediction : -40.663635

OPReactantPairId: 3225, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
CO[C:13]1=[CH:12][CH:11]=[CH:10]C(=C1)[N+](=O)[O-].COC1=CC=CC(=C1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 3634, Prediction : -48.786174
CO[C:11]1=[CH:10]C=CC(=C1)[N+](=O)[O-].COC1=CC=CC(=C1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 3635, Prediction : -40.856049

Neg data
COc1cccc(c1)[N+](=O)[O-].C[O:12][C:11]1=[CH:10]C(=CC=C1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 3757045, Prediction : -44.151917

OPReactantPairId: 1798, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, 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 : -37.619137

Neg data
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 : -36.319979
c1ccc(cc1)C2=C[Br+]2.C1=CC=C(C=C1)[C:21]2=[CH:20][Br+]2.[Br-:10].[Br-]

OrbPairId : 362706, Prediction : -37.145848

OPReactantPairId: 3231, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3646, Prediction : -41.376790

Neg data
c1ccc(cc1)C(=O)Oc2ccccc2Br.C1=CC=C(C=C1)C(=O)OC2=C([CH:13]=[CH:12][CH:11]=[CH:10]2)Br.[Br:20][Br:21].BrBr

OrbPairId : 5446698, Prediction : -40.882102

OPReactantPairId: 2665, ReactionConditionsId: 3

NumPos: 1, numNeg: 10, Link

Pos data
CC1=C[CH:10]=[C:11](C=C1)N(C)C.CC1=CC=C(C=C1)N(C)C.C1=CC=C(C=C1)[N+:21]#[N:20].C1=CC=C(C=C1)[N+]#N

OrbPairId : 2763, Prediction : -81.402592

Neg data
Cc1ccc(cc1)N(C)C.Cc1ccc(cc1)N(C)C.c1ccc(cc1)[N+]#N.[CH:10]1=[CH:11]C=[C:22]([CH:21]=[CH:20]1)[N+:23]#N

OrbPairId : 3216894, Prediction : -81.239397
Cc1ccc(cc1)N(C)C.CC1=CC=C(C=C1)[N:10](C)C.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[N+:20]#[N:21]

OrbPairId : 2997021, Prediction : -78.990506
[H:20][C:21]1=CC=CC=[C:22]1[N+:23]#N.Cc1ccc(cc1)N(C)C.CC1=CC=C(C=C1)[N:10](C)C.c1ccc(cc1)[N+]#N

OrbPairId : 2996798, Prediction : -75.384564
[H:20][C:21]1=[C:22](C=CC=C1)[N+:23]#N.Cc1ccc(cc1)N(C)C.CC1=CC=C(C=C1)[N:10](C)C.c1ccc(cc1)[N+]#N

OrbPairId : 2996520, Prediction : -73.835221
CC1=CC=C(C=C1)[N:10](C)C.CC1=C[CH:20]=[C:21](C=C1)N(C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2986257, Prediction : -80.455336
CC1=CC=C(C=C1)[N:10](C)C.CC1=CC=C([CH:20]=[CH:21]1)N(C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2984196, Prediction : -80.872478
[H:21][CH2:20][N:10](C)C1=CC=C(C=C1)C.Cc1ccc(cc1)N(C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2982394, Prediction : -77.927965
CC1=CC=C(C=C1)[N:10](C)C.CC1=CC=C(C=C1)[N:21]([CH3:20])C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2982023, Prediction : -78.408938
[H:20][CH2:21]N(C)C1=CC=C(C=C1)C.CC1=CC=C(C=C1)[N:10](C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2980478, Prediction : -78.366959
[H:20][CH2:21]C1=CC=C(C=C1)N(C)C.CC1=CC=C(C=C1)[N:10](C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2980256, Prediction : -76.976934

OPReactantPairId: 1603, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

Pos data
[H:10][CH:11]([CH+:20]C)O.C[CH+]CO

OrbPairId : 1603, Prediction : -53.613878

Neg data
[H:20][CH:21]([CH+:22]C)[OH:10].C[CH+]CO

OrbPairId : 35498, Prediction : -46.480243
C[CH+:20]C[OH:10].C[CH+]CO

OrbPairId : 35309, Prediction : -42.602048
C[CH+:20][CH2:11][OH:10].C[CH+]CO

OrbPairId : 31163, Prediction : -46.774209

OPReactantPairId: 3386, ReactionConditionsId: 2

NumPos: 1, numNeg: 3, 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 : -42.910824

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 : -42.696214
C[CH+:20]C.C[CH+]C.c1ccc2c(c1)cccc2Br.[CH:10]1=[CH:11]C2=CC=CC(=C2C=C1)Br

OrbPairId : 4211563, Prediction : -42.343605
C[CH+:20]C.C[CH+]C.c1ccc2c(c1)cccc2Br.[CH:11]1=[CH:10]C2=CC=CC(=C2C=C1)Br

OrbPairId : 4235515, Prediction : -42.487495

OPReactantPairId: 2032, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2065, Prediction : -32.834112

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

OrbPairId : 940246, Prediction : -32.080484

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 : -53.529910

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

OrbPairId : 4540134, Prediction : -45.612289
C[CH+]COc1ccccc1.C[CH+:20]C[O:12][C:11]1=[CH:10]C=CC=C1

OrbPairId : 4471897, Prediction : -43.480322

OPReactantPairId: 3774, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, 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 : -72.124160

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

OrbPairId : 5779671, Prediction : -70.806476
[H:20][O:21]C1=CCCCC1.c1cc[nH+]cc1.c1cc[nH+]cc1.C1CC[C:11](=[CH:10]C1)O

OrbPairId : 5737291, Prediction : -71.758236

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 : -34.469157
C[CH:20]=[OH+:21].CC=[OH+].[OH2:10].O

OrbPairId : 2966, Prediction : -31.943003

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

OrbPairId : 942230, Prediction : -32.739850

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 : -41.729985

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

OrbPairId : 507925, Prediction : -40.130493
c1ccc2c(c1)cccc2Br.[CH:11]1=[CH:10]C2=CC=CC(=C2C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 298047, Prediction : -41.175627
c1ccc2c(c1)cccc2Br.[CH:10]1=[CH:11]C2=CC=CC(=C2C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 241537, Prediction : -41.012269
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 : -40.627522

OPReactantPairId: 3240, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
CO[C:13]1=[CH:12][CH:11]=[CH:10]C(=C1)[N+](=O)[O-].COC1=CC=CC(=C1)[N+](=O)[O-].[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3669, Prediction : -63.969070
CO[C:11]1=[CH:10]C=CC(=C1)[N+](=O)[O-].COC1=CC=CC(=C1)[N+](=O)[O-].[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3670, Prediction : -57.170782

Neg data
COc1cccc(c1)[N+](=O)[O-].C[O:12][C:11]1=[CH:10]C(=CC=C1)[N+](=O)[O-].[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3866621, Prediction : -58.674604

OPReactantPairId: 2403, ReactionConditionsId: 3

NumPos: 1, numNeg: 9, Link

Pos data
CC1=C[CH:10]=[C:11](C=C1)O.CC1=CC=C(C=C1)O.C1=CC=C(C=C1)[N+:21]#[N:20].C1=CC=C(C=C1)[N+]#N

OrbPairId : 2475, Prediction : -81.344361

Neg data
Cc1ccc(cc1)O.Cc1ccc(cc1)O.c1ccc(cc1)[N+]#N.[CH:10]1=[CH:11]C=[C:22]([CH:21]=[CH:20]1)[N+:23]#N

OrbPairId : 1977246, Prediction : -81.258019
Cc1ccc(cc1)O.CC1=CC=C(C=C1)[OH:10].c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[N+:20]#[N:21]

OrbPairId : 1915618, Prediction : -81.219722
[H:20][C:21]1=CC=CC=[C:22]1[N+:23]#N.Cc1ccc(cc1)O.CC1=CC=C(C=C1)[OH:10].c1ccc(cc1)[N+]#N

OrbPairId : 1915429, Prediction : -77.303696
Cc1ccc(cc1)O.CC1=CC=C(C=C1)[OH:10].c1ccc(cc1)[N+]#N.C1=CC=[C:22]([CH:21]=[CH:20]1)[N+:23]#N

OrbPairId : 1915380, Prediction : -81.193925
[H:20][C:21]1=[C:22](C=CC=C1)[N+:23]#N.Cc1ccc(cc1)O.CC1=CC=C(C=C1)[OH:10].c1ccc(cc1)[N+]#N

OrbPairId : 1915327, Prediction : -75.840525
[H:20][O:21]C1=CC=C(C=C1)C.CC1=CC=C(C=C1)[OH:10].c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 1908127, Prediction : -70.668911
[H:20][CH2:21]C1=CC=C(C=C1)O.CC1=CC=C(C=C1)[OH:10].c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 1907718, Prediction : -79.031783
[H:20][O:21]C1=CC=C(C=C1)C.C[C:11]1=[CH:10]C=C(C=C1)O.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 1731855, Prediction : -73.358042
[H:20][O:21]C1=CC=C(C=C1)C.C[C:12]1=[CH:13]C=C([CH:10]=[CH:11]1)O.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 1725631, Prediction : -79.881506

OPReactantPairId: 2651, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2748, Prediction : -74.822232

Neg data
C[N:12](C)[C:11]1=[CH:10]C=CC=C1.[CH3:20][N:21](C)C1=CC=CC=C1.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2333173, Prediction : -73.866160
[H:20][C:21]1=[C:22](C=CC=C1)[N+:23]#N.CN(C)c1ccccc1.C[N:10](C)C1=CC=CC=C1.c1ccc(cc1)[N+]#N

OrbPairId : 2332146, Prediction : -73.804022

OPReactantPairId: 3087, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC(C)[CH:20](CC=C(C)C)[Cl:21].CC(C)C(CC=C(C)C)Cl

OrbPairId : 3342, Prediction : -71.335970

Neg data
CC(C)C(C[CH:10]=[C:11](C)C)Cl.CC(C)[CH:20](CC=C(C)C)[Cl:21]

OrbPairId : 3503463, Prediction : -71.221714

OPReactantPairId: 3237, ReactionConditionsId: 2

NumPos: 1, numNeg: 3, 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 : -57.197784

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 : -57.107043
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 : -57.181455
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 : -56.691858

OPReactantPairId: 2028, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2061, Prediction : -41.438301

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

OrbPairId : 923137, Prediction : -40.879841