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 : 18.567787
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 : 18.485606

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 : 18.617281

OPReactantPairId: 3322, ReactionConditionsId: 1

NumPos: 1, numNeg: 10, Link

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

OrbPairId : 3906, Prediction : 0.325473

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

OrbPairId : 4053484, Prediction : 21.681061
C[C:20](=[NH+:21]O)C.CC(=[NH+]O)C.N[OH:10].NO

OrbPairId : 4053422, Prediction : 10.095327
[H:20][O:21][NH+]=C(C)C.CC(=[NH+]O)C.N[OH:10].NO

OrbPairId : 4053128, Prediction : 4.175207
[H:20][N+:21](=C(C)C)O.CC(=[NH+]O)C.N[OH:10].NO

OrbPairId : 4053076, Prediction : 6.564009
[H:20][O:21]N.CC(=[NH+]O)C.CC(=[NH+]O)C.[NH2:10]O

OrbPairId : 4049979, Prediction : 3.864457
[H:20][CH2:21][C:22](=[NH+:23]O)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4049354, Prediction : 21.236901
C[C:20](=[NH+:21]O)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4049302, Prediction : 7.532251
[H:20][O:21][NH+]=C(C)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4049011, Prediction : 6.343646
[H:20][CH2:21][C:22](=[NH+:23][OH:10])C.CC(=[NH+]O)C.NO.NO

OrbPairId : 4031692, Prediction : 9.235838
[H:20][O:21]N.CC(=[NH+]O)C.CC(=[NH+]O)C.N[OH:10]

OrbPairId : 4054079, Prediction : 1.668151

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 : 24.459036

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 : 26.022574
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 : 24.770412

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 : 27.408714

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

OrbPairId : 1117404, Prediction : 28.414485

OPReactantPairId: 3324, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[CH:20]=[O:21].CC=O.[NH2:10]O.NO

OrbPairId : 3908, Prediction : 3.390973

Neg data
[H:20][O:21]N.CC=O.CC=O.[NH2:10]O

OrbPairId : 4025460, Prediction : 3.864457

OPReactantPairId: 3072, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 3265, Prediction : 11.407590
CC[OH:10].CCO.CC(C)C(CC[C+:20](C)C)Cl.CC(C)C(CC[C+](C)C)Cl

OrbPairId : 3266, Prediction : 20.473799

Neg data
[H:10][CH:11](CC(C(C)C)Cl)[C+:20](C)C.CCO.CCO.CC(C)C(CC[C+](C)C)Cl

OrbPairId : 3606112, Prediction : 14.506577

OPReactantPairId: 2312, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
CCCN1[C:20](=[OH+:21])C2=C(C1=O)C=CC=C2.CCCN1C(=[OH+])C2=C(C1=O)C=CC=C2.[OH2:10].O

OrbPairId : 3804, Prediction : 27.112974

Neg data
[H:20][O+:21]=C1C2=C(C=CC=C2)C(=O)N1CCC.CCCN1C(=[OH+])c2ccccc2C1=O.[OH2:10].O

OrbPairId : 3513971, Prediction : 27.838191

OPReactantPairId: 1735, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CCO[C:13]1=[C:12]([CH:11]=[CH:10]C=C1)Br.CCOC1=C(C=CC=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 1748, Prediction : 18.055682

Neg data
CCOc1ccccc1Br.CCOC1=C([CH:13]=[CH:12][CH:11]=[CH:10]1)Br.[Br:20][Br:21].BrBr

OrbPairId : 453315, Prediction : 19.109360

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 : 18.087811

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

OrbPairId : 4947626, Prediction : 20.900073

OPReactantPairId: 3331, ReactionConditionsId: 1

NumPos: 1, numNeg: 11, Link

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

OrbPairId : 3915, Prediction : 0.117763

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

OrbPairId : 4068633, Prediction : 1.668151
[H:20][CH2:21][CH:22]=[NH+:23]O.CC=[NH+]O.N[OH:10].NO

OrbPairId : 4067958, Prediction : 21.214100
C[CH:20]=[NH+:21]O.CC=[NH+]O.N[OH:10].NO

OrbPairId : 4067902, Prediction : 10.875165
[H:20][O:21][NH+]=CC.CC=[NH+]O.N[OH:10].NO

OrbPairId : 4067586, Prediction : 4.233833
[H:20][N+:21](=CC)O.CC=[NH+]O.N[OH:10].NO

OrbPairId : 4067535, Prediction : 6.358683
[H:20][CH2:21][CH:22]=[NH+:23][OH:10].CC=[NH+]O.NO.NO

OrbPairId : 4049613, Prediction : 8.792214
C[CH:20]=[NH+:21][OH:10].CC=[NH+]O.NO.NO

OrbPairId : 4049513, Prediction : 0.380624
[H:20][O:21]N.CC=[NH+]O.CC=[NH+]O.[NH2:10]O

OrbPairId : 4064375, Prediction : 3.864457
[H:20][CH2:21][CH:22]=[NH+:23]O.CC=[NH+]O.[NH2:10]O.NO

OrbPairId : 4063738, Prediction : 20.764278
C[CH:20]=[NH+:21]O.CC=[NH+]O.[NH2:10]O.NO

OrbPairId : 4063686, Prediction : 8.334066
[H:20][O:21][NH+]=CC.CC=[NH+]O.[NH2:10]O.NO

OrbPairId : 4063396, Prediction : 6.402509

OPReactantPairId: 2253, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C1C[CH2:10][C:11]2(C1)CCC[CH+:20]2.C1CCC2(C1)CCC[CH+]2

OrbPairId : 2306, Prediction : 5.124738

Neg data
C1CC[C:11]2(C1)[CH2:10]CC[CH+:20]2.C1CCC2(C1)CCC[CH+]2

OrbPairId : 1423795, Prediction : 5.799334

OPReactantPairId: 2305, ReactionConditionsId: 3

NumPos: 1, numNeg: 3, 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 : -1.141259

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 : 2.703360
[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 : 0.683554
[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 : -1.131266

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 : -11.166558

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 : -9.926125
[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 : -7.379105
[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 : -4.556843
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 : -10.445149
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 : -10.657522
[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 : -4.454464
[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 : -2.622969
[H:20][CH2:21]C1=CC=C(C=C1)[NH2:10].Cc1ccc(cc1)N.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 3094139, Prediction : -8.975921

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 : 27.806053
[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 : 27.243296

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 : 28.710117
[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 : 28.259074

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 : 21.478087

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

OrbPairId : 2150560, Prediction : 22.262951

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 : 31.771342
[H:20][CH:21]1CCC([CH:22]1[Br:23])(C)Br.CC1(CCCC1Br)Br.[NH2-:10].[NH2-]

OrbPairId : 2391, Prediction : 31.253542

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

OrbPairId : 1724074, Prediction : 32.784038
[H:20][CH2:21][C:22]1(CCCC1Br)[Br:23].CC1(CCCC1Br)Br.[NH2-:10].[NH2-]

OrbPairId : 1723969, Prediction : 32.218976

OPReactantPairId: 2312, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CCCN1[C:20](=[OH+:21])C2=C(C1=O)C=CC=C2.CCCN1C(=[OH+])C2=C(C1=O)C=CC=C2.[OH2:10].O

OrbPairId : 2373, Prediction : 27.507722

Neg data
[H:20][O+:21]=C1C2=C(C=CC=C2)C(=O)N1CCC.CCCN1C(=[OH+])c2ccccc2C1=O.[OH2:10].O

OrbPairId : 3507404, Prediction : 28.293272

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 : 18.310785
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 : 18.228226

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 : 18.360355

OPReactantPairId: 2215, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC(C)[C:20](=[O:21])CC1=CC=CC=C1.CC(C)C(=O)CC1=CC=CC=C1.CC(C)[C:11](=[CH:10]C1=CC=CC=C1)[O-:12].CC(C)C(=CC1=CC=CC=C1)[O-]

OrbPairId : 3438, Prediction : 34.444715

Neg data
[H:20][CH:21](C1=CC=CC=C1)[C:22](=[O:23])C(C)C.CC(C)C(=O)Cc1ccccc1.CC(C)C(=Cc1ccccc1)[O-].CC(C)[C:11](=[CH:10]C1=CC=CC=C1)[O-:12]

OrbPairId : 4722255, Prediction : 35.515890

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 : -11.460053

Neg data
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 : -10.727040
[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 : -7.604782
[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 : -4.818622
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 : -11.151842
[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 : -10.508371
[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 : -5.243747
[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 : -3.000310
[H:20][CH2:21]C1=CC=C(C=C1)[N:10](C)C.Cc1ccc(cc1)N(C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2980143, Prediction : -9.294475
Cc1ccc(cc1)N(C)C.C[C:11]1=[CH:10]C=C(C=C1)N(C)C.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[N+:20]#[N:21]

OrbPairId : 2510381, Prediction : -10.774714
[H:20][CH2:21]C1=CC=C(C=C1)N(C)C.C[C:11]1=[CH:10]C=C(C=C1)N(C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2491440, Prediction : -10.926637

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 : 29.942190

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

OrbPairId : 4864485, Prediction : 30.557633

OPReactantPairId: 1735, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
CCO[C:13]1=[C:12]([CH:11]=[CH:10]C=C1)Br.CCOC1=C(C=CC=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 3624, Prediction : 17.797768

Neg data
CCOc1ccccc1Br.CCOC1=C([CH:13]=[CH:12][CH:11]=[CH:10]1)Br.[Br:20][Br:21].BrBr

OrbPairId : 440659, Prediction : 18.847563

OPReactantPairId: 3774, ReactionConditionsId: 3

NumPos: 1, numNeg: 4, 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 : -8.609911

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

OrbPairId : 5779671, Prediction : 0.178412
[H:20][O:21]C1=CCCCC1.c1cc[nH+]cc1.c1cc[nH+]cc1.C1CC[C:11](=[CH:10]C1)O

OrbPairId : 5737291, Prediction : 1.897738
c1cc[nH+]cc1.c1cc[nH+]cc1.C1CC[C:21](=[CH:20]C1)O.C1CCC(=CC1)O

OrbPairId : 5730904, Prediction : -7.899253
c1cc[nH+]cc1.c1cc[nH+]cc1.C1CC[C:20](=[CH:10][CH2:11]1)[OH:21].C1CCC(=CC1)O

OrbPairId : 5742617, Prediction : -6.501751

OPReactantPairId: 3326, ReactionConditionsId: 1

NumPos: 1, numNeg: 8, Link

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

OrbPairId : 3910, Prediction : 2.388742

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

OrbPairId : 4031856, Prediction : 7.833413
[H:20][NH:21]O.CC([NH2+]O)[O-:10].CC([NH2+]O)[O-].NO

OrbPairId : 4031832, Prediction : 3.247886
[H:20][O:21][NH2+]C(C)[O-].CC([NH2+]O)[O-:10].NO.NO

OrbPairId : 4030837, Prediction : 11.239359
[H:20][NH+:21](C(C)[O-])O.CC([NH2+]O)[O-:10].NO.NO

OrbPairId : 4030790, Prediction : 13.130030
[H:20][O:21][NH2+]C(C)[O-].CC([NH2+]O)[O-].N[OH:10].NO

OrbPairId : 4039831, Prediction : 5.151736
[H:20][NH+:21](C(C)[O-])O.CC([NH2+]O)[O-].N[OH:10].NO

OrbPairId : 4039804, Prediction : 8.629910
[H:20][O:21]N.CC([NH2+]O)[O-].CC([NH2+]O)[O-].[NH2:10]O

OrbPairId : 4038180, Prediction : 3.864457
[H:20][O:21][NH2+]C(C)[O-].CC([NH2+]O)[O-].[NH2:10]O.NO

OrbPairId : 4037606, Prediction : 7.326660

OPReactantPairId: 3334, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3919, Prediction : 19.187038

Neg data
C[CH+:20]C.C[CH+]C.c1ccc2c(c1)cccc2[N+](=O)[O-].[CH:10]1=[CH:11]C2=CC=CC(=C2C=C1)[N+](=O)[O-]

OrbPairId : 4063991, Prediction : 19.220168

OPReactantPairId: 3318, ReactionConditionsId: 1

NumPos: 1, numNeg: 11, Link

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

OrbPairId : 3900, Prediction : 1.854835

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

OrbPairId : 4019324, Prediction : 4.728031
[H:20][NH+:21](C(C)(C)[O-])O.CC(C)([NH2+]O)[O-].N[OH:10].NO

OrbPairId : 4019301, Prediction : 8.114072
[H:20][O:21]N.CC(C)([NH2+]O)[O-].CC(C)([NH2+]O)[O-].[NH2:10]O

OrbPairId : 4017949, Prediction : 3.864457
[H:20][O:21][NH2+]C(C)(C)[O-].CC(C)([NH2+]O)[O-].[NH2:10]O.NO

OrbPairId : 4017490, Prediction : 6.905777
[H:20][O:21]N.CC(C)([NH2+]O)[O-:10].CC(C)([NH2+]O)[O-].NO

OrbPairId : 4012908, Prediction : 8.244059
[H:20][NH:21]O.CC(C)([NH2+]O)[O-:10].CC(C)([NH2+]O)[O-].NO

OrbPairId : 4012887, Prediction : 3.659614
CC(C)([NH2+:20][OH:21])[O-:10].CC(C)([NH2+]O)[O-].NO.NO

OrbPairId : 4012588, Prediction : 1.887542
CC(C)([NH2+]O)[O-:10].C[C:20](C)([NH2+:21]O)[O-].NO.NO

OrbPairId : 4012365, Prediction : 6.708928
[H:20][O:21][NH2+]C(C)(C)[O-].CC(C)([NH2+]O)[O-:10].NO.NO

OrbPairId : 4012030, Prediction : 11.567592
[H:20][O:21][NH2+]C(C)(C)[O-:10].CC(C)([NH2+]O)[O-].NO.NO

OrbPairId : 4012007, Prediction : 2.708249
[H:20][NH+:21](C(C)(C)[O-])O.CC(C)([NH2+]O)[O-:10].NO.NO

OrbPairId : 4011979, Prediction : 13.364580

OPReactantPairId: 2423, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2497, Prediction : 17.805745

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

OrbPairId : 1767461, Prediction : 19.549185

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 : 19.309839
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 : 19.251715

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 : 19.311361

OPReactantPairId: 2403, ReactionConditionsId: 3

NumPos: 1, numNeg: 7, 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 : -11.482331

Neg data
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 : -10.199510
[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 : -8.657398
[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 : -5.875016
[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 : 2.590870
[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 : -3.938770
[H:20][CH2:21]C1=CC=C(C=C1)[OH:10].Cc1ccc(cc1)O.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 1907660, Prediction : -10.246113
[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 : -9.587139

OPReactantPairId: 3317, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[C:20](=[O:21])C.CC(=O)C.[NH2:10]O.NO

OrbPairId : 3897, Prediction : 3.274130

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

OrbPairId : 4014153, Prediction : 3.864457

OPReactantPairId: 2215, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
CC(C)[C:20](=[O:21])CC1=CC=CC=C1.CC(C)C(=O)CC1=CC=CC=C1.CC(C)[C:11](=[CH:10]C1=CC=CC=C1)[O-:12].CC(C)C(=CC1=CC=CC=C1)[O-]

OrbPairId : 2266, Prediction : 33.679911

Neg data
[H:20][CH:21](C1=CC=CC=C1)[C:22](=[O:23])C(C)C.CC(C)C(=O)Cc1ccccc1.CC(C)C(=Cc1ccccc1)[O-].CC(C)[C:11](=[CH:10]C1=CC=CC=C1)[O-:12]

OrbPairId : 4661237, Prediction : 34.806212

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 : 26.019249

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

OrbPairId : 5118400, Prediction : 28.863878

OPReactantPairId: 2168, ReactionConditionsId: 6

NumPos: 2, numNeg: 1, Link

Pos data
CC1=C[N:21]=[CH:20]C=C1.CC1=CN=CC=C1.[NH2-:10].[NH2-]

OrbPairId : 2212, Prediction : 17.471504
CC1=CC=C[N:21]=[CH:20]1.CC1=CC=CN=C1.[NH2-:10].[NH2-]

OrbPairId : 2213, Prediction : 17.105194

Neg data
[H:20][CH2:21]C1=CN=CC=C1.Cc1cccnc1.[NH2-:10].[NH2-]

OrbPairId : 1309143, Prediction : 23.304995

OPReactantPairId: 2971, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, 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 : 26.234636

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 : 26.361684