OPReactantPairId: 2729, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[CH2-:10]C1=CC=NC=C1.[CH2-]C1=CC=NC=C1.[CH2:20]=[O:21].C=O

OrbPairId : 2832, Prediction : 33.359338

Neg data
[CH2-]c1ccncc1.[CH2-:10][C:20]1=[CH:21][CH:22]=[N:23]C=C1.C=O.C=O

OrbPairId : 2587239, Prediction : 33.668035

OPReactantPairId: 3574, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4188, Prediction : 23.176568

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

OrbPairId : 4855496, Prediction : 23.993794

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 : 23.733982
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 : 25.142808

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 : 26.816740

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 : 17.175394

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

OrbPairId : 3252765, Prediction : 19.242476

OPReactantPairId: 1835, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1856, Prediction : 7.889055

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

OrbPairId : 614385, Prediction : 10.215491

OPReactantPairId: 1596, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1596, Prediction : 15.134914

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

OrbPairId : 122475, Prediction : 15.815955

OPReactantPairId: 1657, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 1662, Prediction : 7.152139

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

OrbPairId : 176090, Prediction : 7.973199
CC[NH2:10].CCN.[CH2:20]=[CH:21]C(=O)O.C=CC(=O)O

OrbPairId : 115253, Prediction : 10.591302

OPReactantPairId: 2741, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
CC[CH2:20][Br:21].CCCBr.C1=CC2=C(C=C1)C(=O)[N-:10]C2=O.C1=CC2=C(C=C1)C(=O)[N-]C2=O

OrbPairId : 2847, Prediction : 29.716193

Neg data
[H:20][CH:21](C)[CH2:22][Br:23].CCCBr.c1ccc2c(c1)C(=O)[N-]C2=O.C1=CC2=C(C=C1)C(=O)[N-:10]C2=O

OrbPairId : 2770033, Prediction : 30.820916

OPReactantPairId: 3227, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3638, Prediction : 16.427825

Neg data
COc1cc(ccc1Br)[N+](=O)[O-].COC1=C([CH:13]=[CH:12][C:11](=[CH:10]1)[N+](=O)[O-])Br.[Br:20][Br:21].BrBr

OrbPairId : 3968804, Prediction : 17.191248

OPReactantPairId: 2741, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC[CH2:20][Br:21].CCCBr.C1=CC2=C(C=C1)C(=O)[N-:10]C2=O.C1=CC2=C(C=C1)C(=O)[N-]C2=O

OrbPairId : 3453, Prediction : 30.615882

Neg data
[H:20][CH:21](C)[CH2:22][Br:23].CCCBr.c1ccc2c(c1)C(=O)[N-]C2=O.C1=CC2=C(C=C1)C(=O)[N-:10]C2=O

OrbPairId : 2756015, Prediction : 31.522023

OPReactantPairId: 3283, ReactionConditionsId: 2

NumPos: 2, numNeg: 2, Link

Pos data
C[CH+:20]C.C[CH+]C.C#C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.C#CC1=CC=CC=C1

OrbPairId : 3781, Prediction : 24.207490
C[CH+:20]C.C[CH+]C.C#C[C:11]1=[CH:10]C=CC=C1.C#CC1=CC=CC=C1

OrbPairId : 3784, Prediction : 25.058147

Neg data
C[CH+:20]C.C[CH+]C.C#Cc1ccccc1.[CH:11]#[C:10]C1=CC=CC=C1

OrbPairId : 3934191, Prediction : 24.481779
C[CH+:20]C.C[CH+]C.C#Cc1ccccc1.[CH:10]#[C:11]C1=CC=CC=C1

OrbPairId : 3914675, Prediction : 25.792090

OPReactantPairId: 1620, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
C=[C+:20]C1=CC=CC=C1.C=[C+]C1=CC=CC=C1.C#C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.C#CC1=CC=CC=C1

OrbPairId : 3999, Prediction : 26.255427
C=[C+:20]C1=CC=CC=C1.C=[C+]C1=CC=CC=C1.C#C[C:11]1=[CH:10]C=CC=C1.C#CC1=CC=CC=C1

OrbPairId : 4001, Prediction : 27.088066

Neg data
[H:20][CH:21]=[C+:22]C1=CC=CC=C1.C=[C+]c1ccccc1.C#Cc1ccccc1.C#C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 748082, Prediction : 27.395879

OPReactantPairId: 3088, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3343, Prediction : 15.536080

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

OrbPairId : 3494185, Prediction : 15.888094
CC(C)[CH+:20][CH2:11][CH:10]=C(C)C.CC(C)[CH+]CC=C(C)C

OrbPairId : 3476590, Prediction : 18.794295

OPReactantPairId: 1461, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][Br:21].[CH:10]#[C:11]C1=CC=CC=C1.C#CC1=CC=CC=C1.Br

OrbPairId : 1453, Prediction : 17.131263

Neg data
[H:20][Br:21].C#Cc1ccccc1.C#C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.Br

OrbPairId : 129231, Prediction : 18.713820
[H:20][Br:21].C#Cc1ccccc1.[CH:13]#[C:12][C:11]1=[CH:10]C=CC=C1.Br

OrbPairId : 51464, Prediction : 17.163661

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 : 13.670922

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

OrbPairId : 4030790, Prediction : 14.504710

OPReactantPairId: 2778, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2886, Prediction : 28.489368

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

OrbPairId : 2713019, Prediction : 29.919163

OPReactantPairId: 2635, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][O:21]C(=O)C=C.CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.C=CC(=O)O

OrbPairId : 2732, Prediction : 4.150939

Neg data
CC(=C)N1CCCC1.CC(=C)N1CCCC1.C=CC(=O)[OH:10].[CH2:20]=[CH:21]C(=O)O

OrbPairId : 2862031, Prediction : 7.002618
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.[CH2:20]=[CH:21]C(=O)O.C=CC(=O)O

OrbPairId : 2446174, Prediction : 6.581120

OPReactantPairId: 2172, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
[H:21][C:20]1(C=CC=C[N-:10]1)N.C1=CC([N-]C=C1)N

OrbPairId : 2216, Prediction : 8.870932

Neg data
[CH:11]1=[CH:10][CH:20]([N-]C=C1)[NH2:21].C1=CC([N-]C=C1)N

OrbPairId : 1183803, Prediction : 8.954148

OPReactantPairId: 1491, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][Br:21].CO[CH:11]=[CH:10]C1=CC=CC=C1.COC=CC1=CC=CC=C1.Br

OrbPairId : 1489, Prediction : 19.647169

Neg data
[H:20][Br:21].COC=Cc1ccccc1.CO[CH:10]=[CH:11]C1=CC=CC=C1.Br

OrbPairId : 137197, Prediction : 19.655567
[H:20][Br:21].COC=Cc1ccccc1.C[O:10]C=CC1=CC=CC=C1.Br

OrbPairId : 97132, Prediction : 21.413942

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 : 19.623260

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 : 20.567439

OPReactantPairId: 3381, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20]CCCO[C:11]1=[CH:10]C=CC=C1.C[CH+]CCCOC1=CC=CC=C1

OrbPairId : 3972, Prediction : 21.813882

Neg data
C[CH+]CCCOc1ccccc1.C[CH+:20]CCCO[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 4283434, Prediction : 22.819088

OPReactantPairId: 3799, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][O:21]C.CO.C1CCC2(C(C1)CCC[NH2+]2)[O-:10].C1CCC2(C(C1)CCC[NH2+]2)[O-]

OrbPairId : 4440, Prediction : 10.597942

Neg data
[H:20][NH+:21]1CCCC2C1(CCCC2)[O-].CO.CO.C1CCC2(C(C1)CCC[NH2+]2)[O-:10]

OrbPairId : 5617020, Prediction : 13.720459

OPReactantPairId: 2060, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].[CH:10]#[C:11]C1=CC=CC=C1.C#CC1=CC=CC=C1.[OH3+]

OrbPairId : 2095, Prediction : 20.603771

Neg data
[H:20][OH2+:21].C#Cc1ccccc1.C#C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.[OH3+]

OrbPairId : 1060319, Prediction : 20.800988

OPReactantPairId: 3404, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][F:21].[CH:10]#[C:11]C1=CC=CC=C1.C#CC1=CC=CC=C1.F

OrbPairId : 3997, Prediction : 11.466159

Neg data
[H:20][F:21].C#Cc1ccccc1.C#C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.F

OrbPairId : 4302930, Prediction : 11.714981

OPReactantPairId: 1657, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2959, Prediction : 6.210113

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

OrbPairId : 177164, Prediction : 7.002618
CC[NH2:10].CCN.[CH2:20]=[CH:21]C(=O)O.C=CC(=O)O

OrbPairId : 115699, Prediction : 9.581557

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 : 10.551230

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

OrbPairId : 1423795, Prediction : 10.708614

OPReactantPairId: 1620, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data
C=[C+:20]C1=CC=CC=C1.C=[C+]C1=CC=CC=C1.C#C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.C#CC1=CC=CC=C1

OrbPairId : 1620, Prediction : 26.510871
C=[C+:20]C1=CC=CC=C1.C=[C+]C1=CC=CC=C1.C#C[C:11]1=[CH:10]C=CC=C1.C#CC1=CC=CC=C1

OrbPairId : 1623, Prediction : 27.343134

Neg data
[H:20][CH:21]=[C+:22]C1=CC=CC=C1.C=[C+]c1ccccc1.C#Cc1ccccc1.C#C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 763118, Prediction : 27.637775

OPReactantPairId: 2586, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][O:21]C(=O)CCC=O.C[NH2:10].CN.C(CC(=O)O)C=O

OrbPairId : 2679, Prediction : 6.821591

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

OrbPairId : 2257523, Prediction : 8.913106