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 : 4.530089
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 : 6.834257

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 : 7.165951

OPReactantPairId: 2918, ReactionConditionsId: 7

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH:21]1CCC[C:3]([CH:22]1[Br:23])([H:2])C=CC.CC=CC1CCCCC1Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 3048, Prediction : 10.144349

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

OrbPairId : 3977567, Prediction : 11.018484

OPReactantPairId: 3439, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 4042, Prediction : 5.268935

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

OrbPairId : 4427334, Prediction : 5.849311
[H:20][CH:21]([C:22]#[N:23])O.CC[O-:10].CC[O-].C(C#N)O

OrbPairId : 4427275, Prediction : 7.074279
[H:20][CH:21](C#N)O.CC[O-:10].CC[O-].C(C#N)O

OrbPairId : 4427212, Prediction : 5.858422

OPReactantPairId: 1961, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

Pos data
CCC(=O)N[C:13]1=[C:12]([CH:11]=[CH:10]C=C1)Br.CCC(=O)NC1=C(C=CC=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 3633, Prediction : 3.650106

Neg data
CCC(=O)Nc1ccccc1Br.CCC(=O)NC1=C([CH:13]=[CH:12][CH:11]=[CH:10]1)Br.[Br:20][Br:21].BrBr

OrbPairId : 1272919, Prediction : 4.722926
CCC(=O)Nc1ccccc1Br.CCC(=O)N[C:12]1=[C:13](C=C[CH:10]=[CH:11]1)Br.[Br:20][Br:21].BrBr

OrbPairId : 1147341, Prediction : 3.907005

OPReactantPairId: 1934, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, 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 : 3.579574

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 : 5.426042
c1ccc(c(c1)O)Br.[CH:10]1=[CH:11]C(=C(C=C1)Br)O.[Br:20][Br:21].BrBr

OrbPairId : 707042, Prediction : 4.263332

OPReactantPairId: 1921, ReactionConditionsId: 2

NumPos: 1, numNeg: 5, 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 : 4.427856

Neg data
COc1cccc2c1cccc2.COC1=C2C=CC=C[C:13]2=[CH:12][CH:11]=[CH:10]1.[Br:20][Br:21].BrBr

OrbPairId : 1375185, Prediction : 5.122673
COc1cccc2c1cccc2.COC1=C2C=C[CH:10]=[CH:11]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 1157025, Prediction : 5.078139
COc1cccc2c1cccc2.COC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 1081446, Prediction : 4.601427
COc1cccc2c1cccc2.COC1=C2[CH:10]=[CH:11]C=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 1003393, Prediction : 5.051584
COc1cccc2c1cccc2.C[O:12][C:11]1=[C:10]2C=CC=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 789707, Prediction : 5.513795

OPReactantPairId: 3251, ReactionConditionsId: 2

NumPos: 1, numNeg: 5, 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 : -4.250415

Neg data
COc1cccc2c1cccc2.COC1=C2C=CC=C[C:13]2=[CH:12][CH:11]=[CH:10]1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 4100757, Prediction : -3.849482
COc1cccc2c1cccc2.COC1=C2C=C[CH:10]=[CH:11]C2=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 4001985, Prediction : -3.469074
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 : -4.011433
COc1cccc2c1cccc2.COC1=C2[CH:10]=[CH:11]C=CC2=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3941807, Prediction : -3.579549
COc1cccc2c1cccc2.C[O:12][C:11]1=[C:10]2C=CC=CC2=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3856426, Prediction : -3.744782

OPReactantPairId: 3581, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 4196, Prediction : 15.446102

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

OrbPairId : 4870152, Prediction : 16.588935
[H:20][CH:21](C#N)O.C(C#N)O.[OH-:10].[OH-]

OrbPairId : 4870093, Prediction : 15.578200

OPReactantPairId: 1934, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, 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 : 4.008217

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 : 5.862339
c1ccc(c(c1)O)Br.[CH:10]1=[CH:11]C(=C(C=C1)Br)O.[Br:20][Br:21].BrBr

OrbPairId : 705798, Prediction : 4.697227

OPReactantPairId: 1743, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 1756, Prediction : 4.818156

Neg data
c1ccc2cc(ccc2c1)Br.[CH:12]1=[CH:13]C2=C([CH:10]=[CH:11]1)C=C(C=C2)Br.[Br:20][Br:21].BrBr

OrbPairId : 300478, Prediction : 5.278346
c1ccc2cc(ccc2c1)Br.[CH:11]1=[CH:10]C2=C(C=C1)C=C(C=C2)Br.[Br:20][Br:21].BrBr

OrbPairId : 339245, Prediction : 5.435950
c1ccc2cc(ccc2c1)Br.[CH:10]1=[CH:11]C2=C(C=C1)C=C(C=C2)Br.[Br:20][Br:21].BrBr

OrbPairId : 286655, Prediction : 5.529695

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 : -3.440630
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 : 7.931705

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 : -1.338366
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 : -1.260896

OPReactantPairId: 2917, ReactionConditionsId: 7

NumPos: 2, numNeg: 2, Link

Pos data
[H:20][CH:21]1CCC([C:22]1(C)[Br:23])Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.CC1(CCCC1Br)Br

OrbPairId : 3046, Prediction : 8.779941
[H:20][CH:21]1CCC([CH:22]1[Br:23])(C)Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.CC1(CCCC1Br)Br

OrbPairId : 3047, Prediction : 8.096780

Neg data
[H:20][C:21]1(CCC[C:22]1(C)[Br:23])Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.CC1(CCCC1Br)Br

OrbPairId : 3317818, Prediction : 9.169162
[H:20][CH2:21][C:22]1(CCCC1Br)[Br:23].CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.CC1(CCCC1Br)Br

OrbPairId : 3317690, Prediction : 9.166183

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 : 14.065150

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

OrbPairId : 1656259, Prediction : 15.223818

OPReactantPairId: 3378, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20]C.C[CH+]C.C1=CC2=C(C=C1)[CH:10]=[C:11](C=C2)Br.C1=CC2=C(C=C1)C=C(C=C2)Br

OrbPairId : 3969, Prediction : 6.216699

Neg data
C[CH+:20]C.C[CH+]C.c1ccc2cc(ccc2c1)Br.[CH:12]1=[CH:13]C2=C([CH:10]=[CH:11]1)C=C(C=C2)Br

OrbPairId : 4188212, Prediction : 6.848945

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 : 6.276017

Neg data
C[CH+:20]C.C[CH+]C.COc1cccc2c1cccc2.COC1=C2C=CC=C[C:13]2=[CH:12][CH:11]=[CH:10]1

OrbPairId : 5242172, Prediction : 6.724120
C[CH+:20]C.C[CH+]C.COc1cccc2c1cccc2.COC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1

OrbPairId : 4834915, Prediction : 6.463435

OPReactantPairId: 2330, ReactionConditionsId: 6

NumPos: 2, numNeg: 2, Link

Pos data
[H:20][CH:21]1CCC([C:22]1(C)[Br:23])Br.CC1(CCCC1Br)Br.[NH2-:10].[NH2-]

OrbPairId : 2390, Prediction : 14.148971
[H:20][CH:21]1CCC([CH:22]1[Br:23])(C)Br.CC1(CCCC1Br)Br.[NH2-:10].[NH2-]

OrbPairId : 2391, Prediction : 13.548296

Neg data
[H:20][C:21]1(CCC[C:22]1(C)[Br:23])Br.CC1(CCCC1Br)Br.[NH2-:10].[NH2-]

OrbPairId : 1724074, Prediction : 14.869149
[H:20][CH2:21][C:22]1(CCCC1Br)[Br:23].CC1(CCCC1Br)Br.[NH2-:10].[NH2-]

OrbPairId : 1723969, Prediction : 14.546279

OPReactantPairId: 2258, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2315, Prediction : 1.295560

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

OrbPairId : 1381724, Prediction : 1.692561

OPReactantPairId: 2610, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2704, Prediction : -1.535755

Neg data
CC[O-:10].CC[O-].CC(=O)C=C(Cc1ccccc1)O.C[C:22](=[O:23])[CH:21]=[C:20](CC1=CC=CC=C1)O

OrbPairId : 2708735, Prediction : -0.797628

OPReactantPairId: 1782, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 1800, Prediction : 4.088235

Neg data
CN(C)c1ccccc1Br.CN(C)C1=C([CH:13]=[CH:12][CH:11]=[CH:10]1)Br.[Br:20][Br:21].BrBr

OrbPairId : 496628, Prediction : 5.365942
CN(C)c1ccccc1Br.CN(C)[C:12]1=[C:13](C=C[CH:10]=[CH:11]1)Br.[Br:20][Br:21].BrBr

OrbPairId : 424327, Prediction : 4.339454

OPReactantPairId: 1921, ReactionConditionsId: 1

NumPos: 1, numNeg: 5, 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 : 4.884522

Neg data
COc1cccc2c1cccc2.COC1=C2C=CC=C[C:13]2=[CH:12][CH:11]=[CH:10]1.[Br:20][Br:21].BrBr

OrbPairId : 1367922, Prediction : 5.577049
COc1cccc2c1cccc2.COC1=C2C=C[CH:10]=[CH:11]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 1147867, Prediction : 5.537691
COc1cccc2c1cccc2.COC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 1071985, Prediction : 5.058560
COc1cccc2c1cccc2.COC1=C2[CH:10]=[CH:11]C=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 994169, Prediction : 5.508636
COc1cccc2c1cccc2.C[O:12][C:11]1=[C:10]2C=CC=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 784742, Prediction : 5.995739

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 : -2.846613
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 : 6.443958

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 : 2.075514

OPReactantPairId: 3021, ReactionConditionsId: 3

NumPos: 1, numNeg: 3, Link

Pos data
C1CCC(CC1)N=[C:20]=[N:21]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10].C(CCN)CC(=O)O

OrbPairId : 3155, Prediction : -19.245495

Neg data
[H:20][O:21]C(=O)CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 4388946, Prediction : -14.424652
[H:20][O:21]C(=O)CCCC[NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4388813, Prediction : -14.424652
C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4382884, Prediction : -16.703749

OPReactantPairId: 2140, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH:21]1CCC[C:3]([CH:22]1[Br:23])([H:2])C=CC.CC=CC1CCCCC1Br.[NH2-:10].[NH2-]

OrbPairId : 2180, Prediction : 15.517066

Neg data
[H:20][C:21]1(CCCC[CH:22]1[Br:23])C=CC.CC=CC1CCCCC1Br.[NH2-:10].[NH2-]

OrbPairId : 1518407, Prediction : 16.250068

OPReactantPairId: 1961, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
CCC(=O)N[C:13]1=[C:12]([CH:11]=[CH:10]C=C1)Br.CCC(=O)NC1=C(C=CC=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 1989, Prediction : 4.079373

Neg data
CCC(=O)Nc1ccccc1Br.CCC(=O)NC1=C([CH:13]=[CH:12][CH:11]=[CH:10]1)Br.[Br:20][Br:21].BrBr

OrbPairId : 1272764, Prediction : 5.155971
CCC(=O)Nc1ccccc1Br.CCC(=O)N[C:12]1=[C:13](C=C[CH:10]=[CH:11]1)Br.[Br:20][Br:21].BrBr

OrbPairId : 1145471, Prediction : 4.339791

OPReactantPairId: 3326, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3910, Prediction : -5.761262

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

OrbPairId : 4030790, Prediction : -4.422316

OPReactantPairId: 3337, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][F:21].[CH2:10]=[CH:11]OC1=CC=CC=C1.C=COC1=CC=CC=C1.F

OrbPairId : 3921, Prediction : 0.324812

Neg data
[H:20][F:21].C=COc1ccccc1.C=C[O:12][C:11]1=[CH:10]C=CC=C1.F

OrbPairId : 4150633, Prediction : 2.716701

OPReactantPairId: 3083, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

Pos data
[CH2:11]=[CH:10][CH+:20]C1=CC=CC=C1.C=C[CH+]C1=CC=CC=C1

OrbPairId : 3329, Prediction : -14.592678

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

OrbPairId : 3547044, Prediction : -3.048805
C=C[CH+]c1ccccc1.C=C[CH+:20][C:11]1=[CH:10]C=CC=C1

OrbPairId : 3535978, Prediction : -12.953227
C=C[CH+]c1ccccc1.C=C[CH+:20][C:12]1=[CH:13]C=C[CH:10]=[CH:11]1

OrbPairId : 3522847, Prediction : -10.695929

OPReactantPairId: 1743, ReactionConditionsId: 2

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 3588, Prediction : 4.407726

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

OrbPairId : 378017, Prediction : 5.024465
c1ccc2cc(ccc2c1)Br.[CH:12]1=[CH:13]C2=C([CH:10]=[CH:11]1)C=C(C=C2)Br.[Br:20][Br:21].BrBr

OrbPairId : 339926, Prediction : 4.869770
c1ccc2cc(ccc2c1)Br.[CH:10]1=[CH:11]C2=C(C=C1)C=C(C=C2)Br.[Br:20][Br:21].BrBr

OrbPairId : 326263, Prediction : 5.116937

OPReactantPairId: 3240, ReactionConditionsId: 2

NumPos: 2, numNeg: 2, 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 : -13.884717
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 : -2.120589

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 : -7.375248
COc1cccc(c1)[N+](=O)[O-].C[O:10]C1=CC(=CC=C1)[N+](=O)[O-].[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3855407, Prediction : -12.142774

OPReactantPairId: 3389, ReactionConditionsId: 2

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 3980, Prediction : 5.958473

Neg data
C[CH+:20]C.C[CH+]C.CC(=O)c1cccc2c1cccc2.CC(=O)C1=C2C=C[CH:10]=[CH:11]C2=CC=C1

OrbPairId : 5054877, Prediction : 6.036241
C[CH+:20]C.C[CH+]C.CC(=O)c1cccc2c1cccc2.CC(=O)C1=C2[CH:10]=[CH:11]C=CC2=CC=C1

OrbPairId : 4840510, Prediction : 6.300625
C[CH+:20]C.C[CH+]C.CC(=O)c1cccc2c1cccc2.CC(=O)[C:13]1=[C:12]2C=CC=C[C:11]2=[CH:10]C=C1

OrbPairId : 4693629, Prediction : 6.331505

OPReactantPairId: 2822, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2932, Prediction : 17.174028

Neg data
CC[CH:20]([N+](=O)[O-])[Br:21].CCC([N+](=O)[O-])Br.[OH-:10].[OH-]

OrbPairId : 2887662, Prediction : 24.682616

OPReactantPairId: 1521, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC1(CC[CH+:20][C:11]1(C)[CH3:10])C.CC1(CC[CH+]C1(C)C)C

OrbPairId : 1515, Prediction : -12.061725

Neg data
[H:10][CH:11]1CC(C([CH+:20]1)(C)C)(C)C.CC1(CC[CH+]C1(C)C)C

OrbPairId : 284487, Prediction : -8.053592