OPReactantPairId: 2161, ReactionConditionsId: 6

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 2204, Prediction : -118.531925

Neg data
C(C[O-:10])CBr.C(C[O-])[CH2:20][Br:21].[NH2-].[NH2-]

OrbPairId : 1151039, Prediction : -115.738709
C(C[O-:10])[CH2:20][Br:21].C(C[O-])CBr.[NH2-].[NH2-]

OrbPairId : 1151000, Prediction : -115.396722
C(C[O-])[CH2:20][Br:21].C(C[O-])CBr.[NH2-:10].[NH2-]

OrbPairId : 1138866, Prediction : -106.694724

OPReactantPairId: 1524, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1519, Prediction : -123.477051

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

OrbPairId : 64606, Prediction : -123.253112

OPReactantPairId: 3696, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4327, Prediction : -114.824134

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

OrbPairId : 5159125, Prediction : -114.103385

OPReactantPairId: 1901, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1927, Prediction : -122.589821

Neg data
c1ccc2ccccc2c1.[CH:10]1=[CH:11]C2=C(C=C1)C=CC=C2.[Br:20][Br:21].BrBr

OrbPairId : 636002, Prediction : -119.056284

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 : -102.790330

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 : -98.586612

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 : -104.595835

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 : -100.485023

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 : -125.512319

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 : -124.416568

OPReactantPairId: 1760, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
[CH:11]1=[CH:10]C2=CC=C(C=C2C=C1)[N+](=O)[O-].C1=CC2=CC=C(C=C2C=C1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 3652, Prediction : -119.533064
C1=CC2=CC=C(C=C2[CH:10]=[CH:11]1)[N+](=O)[O-].C1=CC2=CC=C(C=C2C=C1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 3653, Prediction : -119.712402

Neg data
c1ccc2cc(ccc2c1)[N+](=O)[O-].[CH:10]1=[CH:11]C2=C(C=C1)C=C(C=C2)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 315180, Prediction : -119.495892

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 : -114.249267

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

OrbPairId : 5118400, Prediction : -110.010665

OPReactantPairId: 2922, ReactionConditionsId: 7

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][O:21][C:1](=[CH:3]C(=O)Cl)CC1=CC=CC=C1.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.C1=CC=C(C=C1)CC(=CC(=O)Cl)O

OrbPairId : 3052, Prediction : -120.441758

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

OrbPairId : 4375124, Prediction : -119.341285

OPReactantPairId: 3697, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][NH:21]C(=O)CCNC(=O)C=C.C=CC(=O)NCCC(=O)N.[OH-:10].[OH-]

OrbPairId : 4328, Prediction : -114.205308

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

OrbPairId : 5169009, Prediction : -113.742168
C=CC(=O)NCC[C:20](=[O:21])N.C=CC(=O)NCCC(=O)N.[OH-:10].[OH-]

OrbPairId : 5168840, Prediction : -112.815441

OPReactantPairId: 3606, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][NH:21]C(=O)CCNC(=O)C=C.CC[O-:10].CC[O-].C=CC(=O)NCCC(=O)N

OrbPairId : 4225, Prediction : -124.800723

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

OrbPairId : 5098683, Prediction : -122.788487
CC[O-:10].CC[O-].C=CC(=O)NCC[C:20](=[O:21])N.C=CC(=O)NCCC(=O)N

OrbPairId : 5098523, Prediction : -121.697938

OPReactantPairId: 3568, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4182, Prediction : -124.617368

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

OrbPairId : 4947626, Prediction : -120.754317

OPReactantPairId: 3663, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4286, Prediction : -111.335598

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

OrbPairId : 5085645, Prediction : -110.397354

OPReactantPairId: 3603, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4222, Prediction : -125.555774

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

OrbPairId : 4927759, Prediction : -123.260306

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 : -128.833784

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

OrbPairId : 4540134, Prediction : -121.955721
C[CH+]COc1ccccc1.C[CH+:20]C[O:12][C:11]1=[CH:10]C=CC=C1

OrbPairId : 4471897, Prediction : -123.613150

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 : -116.260799

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

OrbPairId : 362640, Prediction : -115.699639

OPReactantPairId: 1760, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data
[CH:11]1=[CH:10]C2=CC=C(C=C2C=C1)[N+](=O)[O-].C1=CC2=CC=C(C=C2C=C1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 1774, Prediction : -119.132005
C1=CC2=CC=C(C=C2[CH:10]=[CH:11]1)[N+](=O)[O-].C1=CC2=CC=C(C=C2C=C1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 1778, Prediction : -119.311213

Neg data
c1ccc2cc(ccc2c1)[N+](=O)[O-].[CH:10]1=[CH:11]C2=C(C=C1)C=C(C=C2)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 318198, Prediction : -119.093548

OPReactantPairId: 3235, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C1=C[CH:10]=[C:11]2C=CC=CC2=C1.C1=CC=C2C=CC=CC2=C1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3654, Prediction : -132.677665

Neg data
c1ccc2ccccc2c1.[CH:10]1=[CH:11]C2=C(C=C1)C=CC=C2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3745433, Prediction : -128.759681

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 : -108.240538

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

OrbPairId : 1373948, Prediction : -107.291921

OPReactantPairId: 2889, ReactionConditionsId: 1

NumPos: 1, numNeg: 6, Link

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

OrbPairId : 3011, Prediction : -117.552994

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

OrbPairId : 3049351, Prediction : -116.682098
C(CC[O-:10])CC(C=O)Br.C(CC[O-])C[CH:20](C=O)[Br:21].[OH-].[OH-]

OrbPairId : 3049182, Prediction : -115.949713
C(CC[O-:10])C[CH:20](C=O)[Br:21].C(CC[O-])CC(C=O)Br.[OH-].[OH-]

OrbPairId : 3049104, Prediction : -114.059980
[H:20][C:21](=O)[CH:22](CCCC[O-])[Br:23].C(CC[O-])CC(C=O)Br.[OH-:10].[OH-]

OrbPairId : 2971140, Prediction : -109.969522
[H:20][CH:21](CCC[O-])[CH:22](C=O)[Br:23].C(CC[O-])CC(C=O)Br.[OH-:10].[OH-]

OrbPairId : 2970967, Prediction : -109.335739
C(CC[O-])C[CH:20](C=O)[Br:21].C(CC[O-])CC(C=O)Br.[OH-:10].[OH-]

OrbPairId : 2970883, Prediction : -107.562797

OPReactantPairId: 2981, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].C[C:11](=[CH:10]Br)[OH:12].CC(=CBr)O.[OH3+]

OrbPairId : 3113, Prediction : -127.974743

Neg data
[H:20][OH2+:21].CC(=CBr)[OH:10].CC(=CBr)O.[OH3+]

OrbPairId : 3178756, Prediction : -120.180321

OPReactantPairId: 1901, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3637, Prediction : -122.989566

Neg data
c1ccc2ccccc2c1.[CH:10]1=[CH:11]C2=C(C=C1)C=CC=C2.[Br:20][Br:21].BrBr

OrbPairId : 638148, Prediction : -119.458685

OPReactantPairId: 1594, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1594, Prediction : -115.215952

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

OrbPairId : 840028, Prediction : -115.096054

OPReactantPairId: 3767, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][N:21]1C(=O)C2=C(C1=O)C=CC=C2.C1=CC2=C(C=C1)C(=O)NC2=O.[OH-:10].[OH-]

OrbPairId : 4405, Prediction : -115.135339

Neg data
c1ccc2c(c1)C(=O)NC2=O.C1=CC2=C(C=C1)[C:20](=[O:21])NC2=O.[OH-:10].[OH-]

OrbPairId : 5362600, Prediction : -111.493401

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 : -116.268367

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 : -115.048929
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 : -114.323163
c1ccc(cc1)C2=C[Br+]2.C1=CC=C(C=C1)[C:21]2=[CH:20][Br+]2.[Br-:10].[Br-]

OrbPairId : 362706, Prediction : -112.783104

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 : -120.138175

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 : -119.096000

OPReactantPairId: 1536, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][Br:21].C([CH:10]=[CH:11][OH:12])Br.C(C=CO)Br.Br

OrbPairId : 1532, Prediction : -124.478552

Neg data
[CH2:20]([CH:10]=[CH:11]O)[Br:21].C(C=CO)Br.Br.Br

OrbPairId : 24005, Prediction : -121.678919

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 : -113.922290

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 : 3509030, Prediction : -112.793101

OPReactantPairId: 2914, ReactionConditionsId: 7

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 3039, Prediction : -125.455625

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

OrbPairId : 3089569, Prediction : -112.637996
CC(C)[N-]C(C)C.CC(C)[N-]C(C)C.C(C[O-:10])CBr.C(C[O-])[CH2:20][Br:21]

OrbPairId : 3034745, Prediction : -115.185098
CC(C)[N-]C(C)C.CC(C)[N-]C(C)C.C(C[O-:10])[CH2:20][Br:21].C(C[O-])CBr

OrbPairId : 3034662, Prediction : -114.888430

OPReactantPairId: 2463, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].CC1CCCCC1(N2CCCC2)[OH:10].CC1CCCCC1(N2CCCC2)O.[OH3+]

OrbPairId : 2540, Prediction : -120.415285

Neg data
[H:20][OH2+:21].CC1CCCCC1([N:10]2CCCC2)O.CC1CCCCC1(N2CCCC2)O.[OH3+]

OrbPairId : 2353076, Prediction : -118.734427

OPReactantPairId: 3474, ReactionConditionsId: 2

NumPos: 1, numNeg: 3, Link

Pos data
C[CH+:20]C.C[CH+]C.[CH:11]1=[CH:10]C2=CC=CC(=C2C=C1)C(F)(F)F.C1=CC2=CC=CC(=C2C=C1)C(F)(F)F

OrbPairId : 4078, Prediction : -117.951280

Neg data
C[CH+:20]C.C[CH+]C.c1ccc2c(c1)cccc2C(F)(F)F.C1=CC2=C[CH:10]=[CH:11]C(=C2C=C1)C(F)(F)F

OrbPairId : 5080913, Prediction : -117.947234
C[CH+:20]C.C[CH+]C.c1ccc2c(c1)cccc2C(F)(F)F.[CH:10]1=[CH:11]C2=CC=CC(=C2C=C1)C(F)(F)F

OrbPairId : 4609750, Prediction : -117.836660
C[CH+:20]C.C[CH+]C.c1ccc2c(c1)cccc2C(F)(F)F.[CH:12]1=[CH:13]C2=CC=CC(=C2[CH:10]=[CH:11]1)C(F)(F)F

OrbPairId : 4634365, Prediction : -117.408251

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 : -150.447092

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

OrbPairId : 5779671, Prediction : -145.106591
[H:20][O:21]C1=CCCCC1.c1cc[nH+]cc1.c1cc[nH+]cc1.C1CC[C:11](=[CH:10]C1)O

OrbPairId : 5737291, Prediction : -142.682964

OPReactantPairId: 3375, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
C[CH+:20]C.C[CH+]C.[CH:11]1=[CH:10]C2=CC=C(C=C2C=C1)[N+](=O)[O-].C1=CC2=CC=C(C=C2C=C1)[N+](=O)[O-]

OrbPairId : 3965, Prediction : -117.722664
C[CH+:20]C.C[CH+]C.C1=CC2=CC=C(C=C2[CH:10]=[CH:11]1)[N+](=O)[O-].C1=CC2=CC=C(C=C2C=C1)[N+](=O)[O-]

OrbPairId : 3966, Prediction : -117.864514

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

OrbPairId : 4202130, Prediction : -117.745972

OPReactantPairId: 3402, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3995, Prediction : -121.211131

Neg data
C[CH+:20]C.C[CH+]C.c1ccc2ccccc2c1.[CH:10]1=[CH:11]C2=C(C=C1)C=CC=C2

OrbPairId : 4280643, Prediction : -117.817440

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 : -118.684630
CC(=C)CC[OH:10].CC(=C)CCO.C[C+:20](C)CCO.C[C+](C)CCO

OrbPairId : 1690, Prediction : -118.091831

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

OrbPairId : 177959, Prediction : -118.366488

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 : -129.333926
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 : -130.452535

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 : -130.188257

OPReactantPairId: 2081, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[CH2:20]=[CH:21][C:22]#[NH+:23].C=CC#[NH+].[OH2:10].O

OrbPairId : 2118, Prediction : -119.016186

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

OrbPairId : 1010880, Prediction : -118.774865