OPReactantPairId: 1672, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

Pos data
C[CH+:20]C.C[CH+]C.C1=CC=C(C=C1)[NH2:10].C1=CC=C(C=C1)N

OrbPairId : 1679, Prediction : 125.013813

Neg data
C[CH+:20]C.C[CH+]C.c1ccc(cc1)N.[CH:12]1=[CH:13]C=C([CH:10]=[CH:11]1)N

OrbPairId : 165311, Prediction : 127.154314
C[CH+:20]C.C[CH+]C.c1ccc(cc1)N.[CH:10]1=[CH:11]C=C(C=C1)N

OrbPairId : 157715, Prediction : 125.645181
C[CH+:20]C.C[CH+]C.c1ccc(cc1)N.[CH:11]1=[CH:10]C=C(C=C1)N

OrbPairId : 186728, Prediction : 125.217635

OPReactantPairId: 2595, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[Li:11][C:10]1=CC=CC=C1.[Li]C1=CC=CC=C1.C1=CC=C(C=C1)C(=O)CC[CH:20]=[O:21].C1=CC=C(C=C1)C(=O)CCC=O

OrbPairId : 2689, Prediction : 168.003477

Neg data
[Li]c1ccccc1.[Li:11][C:10]1=CC=CC=C1.c1ccc(cc1)C(=O)CCC=O.C1=CC=C(C=C1)[C:20](=[O:21])CCC=O

OrbPairId : 2131731, Prediction : 169.704296

OPReactantPairId: 2783, ReactionConditionsId: 3

NumPos: 1, numNeg: 6, 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 : 93.826956

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

OrbPairId : 2831974, Prediction : 99.919775
[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 : 104.943290
c1ccc(cc1)N.c1ccc(cc1)[N+]#N.[CH:12]1=[CH:13]C=C([CH:10]=[CH:11]1)N.C1=CC=C(C=C1)[N+:20]#[N:21]

OrbPairId : 2692529, Prediction : 94.923209
[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 : 99.660084
[H:20][NH:21]C1=CC=CC=C1.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N.[CH:10]1=[CH:11]C=C(C=C1)N

OrbPairId : 2683597, Prediction : 96.804687
[H:20][NH:21]C1=CC=CC=C1.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N.[CH:11]1=[CH:10]C=C(C=C1)N

OrbPairId : 2703105, Prediction : 96.247060

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 : 138.607716

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 : 138.821631

OPReactantPairId: 2123, ReactionConditionsId: 6

NumPos: 1, numNeg: 5, Link

Pos data
[H:20][C:21]1=[C:22](C(=CC=C1)C)[I:23].CC1=CC=CC=C1I.[NH2-:10].[NH2-]

OrbPairId : 2161, Prediction : 112.604321

Neg data
[H:20][CH2:21][C:22]1=[C:23](C=CC=C1)I.Cc1ccccc1I.[NH2-:10].[NH2-]

OrbPairId : 1282533, Prediction : 126.305783
Cc1ccccc1I.C[C:20]1=[C:21](C=CC=C1)I.[NH2-:10].[NH2-]

OrbPairId : 1282479, Prediction : 114.964574
Cc1ccccc1I.C[C:21]1=[C:20](C=C[CH:23]=[CH:22]1)I.[NH2-:10].[NH2-]

OrbPairId : 1281863, Prediction : 121.595520
Cc1ccccc1I.CC1=C(C=C[CH:20]=[CH:21]1)I.[NH2-:10].[NH2-]

OrbPairId : 1281093, Prediction : 115.336140
[H:20][CH2:21]C1=C(C=CC=C1)I.Cc1ccccc1I.[NH2-:10].[NH2-]

OrbPairId : 1280592, Prediction : 126.204154

OPReactantPairId: 2032, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3870, Prediction : 130.056062

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

OrbPairId : 942473, Prediction : 131.094325

OPReactantPairId: 1578, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[CH:20]=[OH+:21].CC=[OH+].[CH2:10]=[CH:11][OH:12].C=CO

OrbPairId : 1577, Prediction : 122.637302

Neg data
[H:20][O+:21]=CC.CC=[OH+].[CH2:10]=[CH:11][OH:12].C=CO

OrbPairId : 98755, Prediction : 122.720644

OPReactantPairId: 3176, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
CC(CCC(C)[O-:10])[CH:20](C)[Br:21].CC(CCC(C)[O-])C(C)Br

OrbPairId : 3555, Prediction : 126.050024

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

OrbPairId : 3790173, Prediction : 126.855201

OPReactantPairId: 1699, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20]CCC[C:11]1=[CH:10]C=CC=C1.C[CH+]CCCC1=CC=CC=C1

OrbPairId : 1709, Prediction : 122.081120

Neg data
C[CH+]CCCc1ccccc1.C[CH+:20]CCC[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 403156, Prediction : 124.732683

OPReactantPairId: 2765, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2873, Prediction : 84.367486

Neg data
Cc1ccc(cc1)OC.Cc1ccc(cc1)OC.c1ccc(cc1)[N+]#N.[CH:10]1=[CH:11]C=C(C=C1)[N+:20]#[N:21]

OrbPairId : 2886061, Prediction : 86.211390
Cc1ccc(cc1)OC.C[C:10]1=[CH:11]C=C(C=C1)OC.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[N+:20]#[N:21]

OrbPairId : 2667329, Prediction : 86.315456

OPReactantPairId: 2305, ReactionConditionsId: 3

NumPos: 1, numNeg: 5, 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 : 93.815309

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

OrbPairId : 2418440, Prediction : 95.454673
[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 : 103.657497
[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 : 99.612491
[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 : 100.977344
[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 : 99.689539

OPReactantPairId: 2743, ReactionConditionsId: 3

NumPos: 1, numNeg: 13, 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 : 85.004173

Neg data
Cc1ccc(cc1)N.Cc1ccc(cc1)N.c1ccc(cc1)[N+]#N.[CH:10]1=[CH:11]C=C(C=C1)[N+:20]#[N:21]

OrbPairId : 3239623, Prediction : 86.213656
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 : 99.888808
[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 : 92.108760
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 : 86.243672
[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 : 92.679882
CC1=CC=C(C=C1)[NH2:10].C[C:23]1=[CH:22][CH:21]=[C:20](C=C1)N.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 3098002, Prediction : 88.425467
[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 : 104.815271
[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 : 92.980952
Cc1ccc(cc1)N.C[C:11]1=[CH:10]C=C(C=C1)N.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[N+:20]#[N:21]

OrbPairId : 2721061, Prediction : 91.191548
[H:20][NH:21]C1=CC=C(C=C1)C.C[C:11]1=[CH:10]C=C(C=C1)N.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2707908, Prediction : 95.856798
[H:20][NH:21]C1=CC=C(C=C1)C.C[C:12]1=[CH:13]C=C([CH:10]=[CH:11]1)N.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2693316, Prediction : 87.560155
Cc1ccc(cc1)N.C[C:10]1=[CH:11]C=C(C=C1)N.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[N+:20]#[N:21]

OrbPairId : 2691954, Prediction : 86.329173
[H:20][NH:21]C1=CC=C(C=C1)C.C[C:10]1=[CH:11]C=C(C=C1)N.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2679001, Prediction : 91.413548

OPReactantPairId: 1884, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC[NH2:10].CCN.C=C[C:20](=[O:21])Cl.C=CC(=O)Cl

OrbPairId : 1909, Prediction : 115.494979

Neg data
CCN.CCN.[CH2:11]=[CH:10][C:20](=O)[Cl:21].C=CC(=O)Cl

OrbPairId : 590640, Prediction : 117.455658

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 : 129.504279

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

OrbPairId : 1656259, Prediction : 130.649784

OPReactantPairId: 1684, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20]CC[C:11]1=[CH:10]C=CC=C1.C[CH+]CCC1=CC=CC=C1

OrbPairId : 3983, Prediction : 121.448389

Neg data
C[CH+]CCc1ccccc1.C[CH+:20]CC[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 322501, Prediction : 122.648749

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 : 95.873448

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

OrbPairId : 5779671, Prediction : 102.795078
[H:20][O:21]C1=CCCCC1.c1cc[nH+]cc1.c1cc[nH+]cc1.C1CC[C:11](=[CH:10]C1)O

OrbPairId : 5737291, Prediction : 101.820277

OPReactantPairId: 2711, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2813, Prediction : 93.807276

Neg data
COc1ccccc1.C[O:12][C:11]1=[CH:10]C=CC=C1.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[N+:20]#[N:21]

OrbPairId : 2536554, Prediction : 97.495954

OPReactantPairId: 1884, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
CC[NH2:10].CCN.C=C[C:20](=[O:21])Cl.C=CC(=O)Cl

OrbPairId : 2562, Prediction : 112.881248

Neg data
CCN.CCN.[CH2:11]=[CH:10][C:20](=O)[Cl:21].C=CC(=O)Cl

OrbPairId : 595465, Prediction : 114.237123

OPReactantPairId: 3782, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data
[H:20][O:21]C.CO.[C-:10]#CC[O-].[C-]#CC[O-]

OrbPairId : 4420, Prediction : 146.766918
[H:20][O:21]C.CO.[C-]#CC[O-:10].[C-]#CC[O-]

OrbPairId : 4421, Prediction : 135.459856

Neg data
[H:20][O:21]C.CO.[C-:11]#[C:10]C[O-].[C-]#CC[O-]

OrbPairId : 5417320, Prediction : 140.920788

OPReactantPairId: 3379, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][F:21].[CH2:10]=[CH:11]CCCOC1=CC=CC=C1.C=CCCCOC1=CC=CC=C1.F

OrbPairId : 3971, Prediction : 118.223196

Neg data
[H:20][F:21].C=CCCCOc1ccccc1.C=CCCC[O:12][C:11]1=[CH:10]C=CC=C1.F

OrbPairId : 4452405, Prediction : 120.164636

OPReactantPairId: 2723, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2826, Prediction : 110.042636

Neg data
CCO.CCO.[CH2:11]=[CH:10][C:20](=O)[Cl:21].C=CC(=O)Cl

OrbPairId : 2531520, Prediction : 114.237123

OPReactantPairId: 2723, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3235, Prediction : 112.542309

Neg data
CCO.CCO.[CH2:11]=[CH:10][C:20](=O)[Cl:21].C=CC(=O)Cl

OrbPairId : 2525954, Prediction : 117.455658

OPReactantPairId: 2665, ReactionConditionsId: 3

NumPos: 1, numNeg: 11, 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 : 84.013703

Neg data
Cc1ccc(cc1)N(C)C.Cc1ccc(cc1)N(C)C.c1ccc(cc1)[N+]#N.[CH:10]1=[CH:11]C=C(C=C1)[N+:20]#[N:21]

OrbPairId : 3217712, Prediction : 86.218127
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 : 96.374095
[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 : 88.820277
[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 : 89.247018
CC1=CC=C(C=C1)[N:10](C)C.C[C:23]1=[CH:22][CH:21]=[C:20](C=C1)N(C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2985264, Prediction : 84.763143
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 : 94.355932
[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 : 86.589493
[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 : 89.288207
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 : 91.724288
C[C:11]1=[CH:10]C=C(C=C1)N(C)C.CC1=CC=C(C=C1)[N:21]([CH3:20])C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2493604, Prediction : 88.248195
Cc1ccc(cc1)N(C)C.C[C:10]1=[CH:11]C=C(C=C1)N(C)C.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[N+:20]#[N:21]

OrbPairId : 2472645, Prediction : 86.333030

OPReactantPairId: 2198, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2244, Prediction : 110.682826

Neg data
C[C:11]1([CH2:10]CC[CH+:20]1)C.CC1(CCC[CH+]1)C

OrbPairId : 1251393, Prediction : 110.783780

OPReactantPairId: 2212, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2313, Prediction : 123.270908

Neg data
[H:20][OH2+:21].CC[NH:10]C(C)O.CCNC(C)O.[OH3+]

OrbPairId : 1273810, Prediction : 126.204281

OPReactantPairId: 2032, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2065, Prediction : 130.344690

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

OrbPairId : 940246, Prediction : 131.374605

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 : 123.142563

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

OrbPairId : 2353076, Prediction : 123.961394

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 : 114.389193

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

OrbPairId : 4030790, Prediction : 115.849986

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 : 129.627300
C[CH:20]=[OH+:21].CC=[OH+].[OH2:10].O

OrbPairId : 2966, Prediction : 130.914286

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

OrbPairId : 942230, Prediction : 129.887785

OPReactantPairId: 2403, ReactionConditionsId: 3

NumPos: 1, numNeg: 12, 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 : 84.050595

Neg data
Cc1ccc(cc1)O.Cc1ccc(cc1)O.c1ccc(cc1)[N+]#N.[CH:10]1=[CH:11]C=C(C=C1)[N+:20]#[N:21]

OrbPairId : 1977622, Prediction : 86.207818
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 : 95.395328
[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 : 88.334168
[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 : 88.688461
CC1=CC=C(C=C1)[OH:10].C[C:23]1=[CH:22][CH:21]=[C:20](C=C1)O.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 1909756, Prediction : 84.181819
[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 : 103.509627
[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 : 88.544854
Cc1ccc(cc1)O.C[C:11]1=[CH:10]C=C(C=C1)O.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[N+:20]#[N:21]

OrbPairId : 1738446, Prediction : 91.669420
[H:20][O:21]C1=CC=C(C=C1)C.C[C:10]1=[CH:11]C=C(C=C1)O.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 1718439, Prediction : 94.471057
[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 : 99.240532
[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 : 88.894892
Cc1ccc(cc1)O.C[C:10]1=[CH:11]C=C(C=C1)O.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[N+:20]#[N:21]

OrbPairId : 1725015, Prediction : 86.312193

OPReactantPairId: 2651, ReactionConditionsId: 3

NumPos: 1, numNeg: 4, 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 : 93.834748

Neg data
CN(C)c1ccccc1.C[N:12](C)[C:11]1=[CH:10]C=CC=C1.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[N+:20]#[N:21]

OrbPairId : 2339700, Prediction : 98.724744
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 : 97.870718
CN(C)c1ccccc1.C[N:10](C)C1=CC=CC=C1.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[N+:20]#[N:21]

OrbPairId : 2332399, Prediction : 96.398460
C[N:10](C)C1=CC=CC=C1.[CH3:20][N:21](C)C1=CC=CC=C1.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2326086, Prediction : 94.494805

OPReactantPairId: 1496, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20][C:11](C)(C)[CH3:10].C[CH+]C(C)(C)C

OrbPairId : 1490, Prediction : 112.252395

Neg data
[H:10][CH2:11][CH+:20]C(C)(C)C.C[CH+]C(C)(C)C

OrbPairId : 36584, Prediction : 115.853964

OPReactantPairId: 2182, ReactionConditionsId: 6

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][C:21]1=[C:22](C(=CC=C1)C)[Cl:23].CC1=CC=CC=C1Cl.[NH2-:10].[NH2-]

OrbPairId : 2227, Prediction : 124.857280

Neg data
[H:20][CH2:21]C1=C(C=CC=C1)Cl.Cc1ccccc1Cl.[NH2-:10].[NH2-]

OrbPairId : 1375219, Prediction : 126.767191
[H:20][CH2:21][C:22]1=[C:23](C=CC=C1)Cl.Cc1ccccc1Cl.[NH2-:10].[NH2-]

OrbPairId : 1377300, Prediction : 126.695550

OPReactantPairId: 2920, ReactionConditionsId: 7

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH:21](C1=CC=CC=C1)[C:22](=[O:23])CC(=O)[O-].CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.C1=CC=C(C=C1)CC(=O)CC(=O)[O-]

OrbPairId : 3050, Prediction : 120.977603

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

OrbPairId : 3990772, Prediction : 125.179115

OPReactantPairId: 1684, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20]CC[C:11]1=[CH:10]C=CC=C1.C[CH+]CCC1=CC=CC=C1

OrbPairId : 1694, Prediction : 121.431472

Neg data
C[CH+]CCc1ccccc1.C[CH+:20]CC[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 324749, Prediction : 122.619658

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 : 123.144817
CC1=CC=C[N:21]=[CH:20]1.CC1=CC=CN=C1.[NH2-:10].[NH2-]

OrbPairId : 2213, Prediction : 122.280475

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

OrbPairId : 1309143, Prediction : 126.997040

OPReactantPairId: 1699, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20]CCC[C:11]1=[CH:10]C=CC=C1.C[CH+]CCCC1=CC=CC=C1

OrbPairId : 3917, Prediction : 122.063523

Neg data
C[CH+]CCCc1ccccc1.C[CH+:20]CCC[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 403865, Prediction : 124.713426