OPReactantPairId: 2540, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 2403, Prediction : 15.439764

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

OrbPairId : 2937947, Prediction : 15.923364

OPReactantPairId: 2801, ReactionConditionsId: 7

NumPos: 1, numNeg: 1

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

OrbPairId : 2067, Prediction : 20.720657

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

OrbPairId : 3893796, Prediction : 23.537286

OPReactantPairId: 3006, ReactionConditionsId: 6

NumPos: 1, numNeg: 5

Pos data
[H-].[H-:10].[H:20][N:21](C)C(=O)CC(=O)Cc1ccccc1.CNC(=O)CC(=O)Cc1ccccc1

OrbPairId : 2494, Prediction : 26.653796

Neg data
[H-].[H-:10].[H:20][CH:21](C(=O)Cc1ccccc1)C(=O)NC.CNC(=O)CC(=O)Cc1ccccc1

OrbPairId : 5383860, Prediction : 30.121018
[H-].[H-:10].[H:20][CH:21]([c:22]1[cH:23]cccc1)C(=O)CC(=O)NC.CNC(=O)CC(=O)Cc1ccccc1

OrbPairId : 5381577, Prediction : 26.776714
[H-].[H-:10].[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)NC.CNC(=O)CC(=O)Cc1ccccc1

OrbPairId : 5380521, Prediction : 27.477635
[H-].[H-:10].[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)NC.CNC(=O)CC(=O)Cc1ccccc1

OrbPairId : 5380443, Prediction : 34.069887
[H-].[H-:10].[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])NC.CNC(=O)CC(=O)Cc1ccccc1

OrbPairId : 5379661, Prediction : 34.065882

OPReactantPairId: 1715, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 871, Prediction : 21.854475

Neg data
[H:20][OH2+:21].C[C:11](=[CH:10]OC)C.CC(=COC)C.[OH3+]

OrbPairId : 595212, Prediction : 23.170725

OPReactantPairId: 2779, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data
C[C:20](=[O:21])Cc1ccccn1.CC(=O)Cc1ccccn1.[CH2-:10]c1ccccn1.[CH2-]c1ccccn1

OrbPairId : 2044, Prediction : 19.739021

Neg data
[H:20][CH:21]([c:22]1cccc[n:23]1)C(=O)C.CC(=O)Cc1ccccn1.[CH2-:10]c1ccccn1.[CH2-]c1ccccn1

OrbPairId : 4517271, Prediction : 20.371757
[H:20][CH:21](c1ccccn1)[C:22](=[O:23])C.CC(=O)Cc1ccccn1.[CH2-:10]c1ccccn1.[CH2-]c1ccccn1

OrbPairId : 4516046, Prediction : 21.151927

OPReactantPairId: 3228, ReactionConditionsId: 1

NumPos: 1, numNeg: 11

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

OrbPairId : 2958, Prediction : 2.843805

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

OrbPairId : 5324400, Prediction : 4.188319
[H:23][NH:22][O:21][H:20].CC([NH2+]O)[O-:10].CC([NH2+]O)[O-].NO

OrbPairId : 5324208, Prediction : 2.869168
[H:20][O:21][NH2+]C(C)[O-].CC([NH2+]O)[O-:10].NO.NO

OrbPairId : 5324087, Prediction : 4.689120
[H:20][NH+:21](C(C)[O-])O.CC([NH2+]O)[O-:10].NO.NO

OrbPairId : 5324002, Prediction : 7.850673
[H:20][NH+:21](C(C)[O-:10])O.CC([NH2+]O)[O-].NO.NO

OrbPairId : 5323965, Prediction : 5.947279
CC([NH2+]O)[O-:10].CC([NH2+:21][OH:20])[O-].NO.NO

OrbPairId : 5323570, Prediction : 3.049385
[H:23][C:22](C)([NH+:21]([H:20])O)[O-].CC([NH2+]O)[O-:10].NO.NO

OrbPairId : 5322872, Prediction : 6.560456
[H:23][C:22](C)([NH+:21]([H:20])O)[O-:10].CC([NH2+]O)[O-].NO.NO

OrbPairId : 5322825, Prediction : 4.094535
[H:20][NH+:21]([CH:22]([CH3:23])[O-])O.CC([NH2+]O)[O-:10].NO.NO

OrbPairId : 5322401, Prediction : 4.652409
[H:20][NH+:21](C(C)[O-])[OH:10].CC([NH2+]O)[O-].NO.NO

OrbPairId : 5319606, Prediction : 3.115593
[H:20][NH+:21](C(C)[O-])O.CC([NH2+]O)[O-].N[OH:10].NO

OrbPairId : 5339881, Prediction : 5.135005

OPReactantPairId: 2978, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
C=C[CH:20](c1ccccc1)[Br:21].C=CC(c1ccccc1)Br

OrbPairId : 2333, Prediction : 7.897836

Neg data
[CH2:11]=[CH:10][CH:20](c1ccccc1)[Br:21].C=CC(c1ccccc1)Br

OrbPairId : 4318162, Prediction : 13.463081

OPReactantPairId: 2427, ReactionConditionsId: 3

NumPos: 1, numNeg: 4

Pos data
C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1.[CH2:20]=[CH:21][C:22](=[O:23])N.C=CC(=O)N

OrbPairId : 1654, Prediction : 2.895300

Neg data
[H:20][NH:21][C:22](=[O:23])C=C.C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1.C=CC(=O)N

OrbPairId : 2544680, Prediction : 3.015440
[H:20][NH:21]C(=O)C=C.CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.C=CC(=O)N

OrbPairId : 2541262, Prediction : 6.535882
[H:20][NH:21][C:22](=[O:23])C=C.CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.C=CC(=O)N

OrbPairId : 2540864, Prediction : 8.394016
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.[CH2:20]=[CH:21][C:22](=[O:23])N.C=CC(=O)N

OrbPairId : 2540772, Prediction : 5.645187

OPReactantPairId: 1906, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
c1c[cH:10][c:11]2ccccc2c1.c1ccc2ccccc2c1.[Br:20][Br:21].BrBr

OrbPairId : 1074, Prediction : 15.425732

Neg data
[cH:11]1ccc2ccccc2[cH:10]1.c1ccc2ccccc2c1.[Br:20][Br:21].BrBr

OrbPairId : 1153438, Prediction : 15.921990

OPReactantPairId: 2736, ReactionConditionsId: 8

NumPos: 1, numNeg: 1

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

OrbPairId : 1995, Prediction : 13.881150

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

OrbPairId : 3629077, Prediction : 15.402401

OPReactantPairId: 1694, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
[H:20][Br:21].C[C:10](=[CH:11]OC)C.CC(=COC)C.Br

OrbPairId : 849, Prediction : 23.092618

Neg data
[H:20][Br:21].C[C:10](=[CH:11][O:12]C)C.CC(=COC)C.Br

OrbPairId : 541302, Prediction : 24.819108
[H:20][Br:21].C[C:11](=[CH:10]OC)C.CC(=COC)C.Br

OrbPairId : 523076, Prediction : 25.969914

OPReactantPairId: 3235, ReactionConditionsId: 1

NumPos: 1, numNeg: 10

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

OrbPairId : 2965, Prediction : -0.691573

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

OrbPairId : 5367774, Prediction : -0.633936
[H:20][NH:21]O.CC=[NH+]O.CC=[NH+]O.N[OH:10]

OrbPairId : 5367738, Prediction : -0.244016
[H:20][N+:21](=CC)[OH:10].CC=[NH+]O.NO.NO

OrbPairId : 5352364, Prediction : 0.542951
CC=[NH+][OH:10].C[CH:20]=[NH+:21]O.NO.NO

OrbPairId : 5351323, Prediction : 1.507136
C[CH:20]=[NH+:21][OH:10].CC=[NH+]O.NO.NO

OrbPairId : 5351286, Prediction : 6.319235
[H:20][N+:21](=CC)O.CC=[NH+]O.N[OH:10].NO

OrbPairId : 5367406, Prediction : 7.359817
CC=[NH+:21][OH:20].CC=[NH+]O.N[OH:10].NO

OrbPairId : 5367200, Prediction : 5.114640
[H:20][CH2:21][CH:22]=[NH+:23]O.CC=[NH+]O.N[OH:10].NO

OrbPairId : 5366898, Prediction : 2.100012
C[CH:20]=[NH+:21]O.CC=[NH+]O.N[OH:10].NO

OrbPairId : 5366856, Prediction : 10.931709
C[CH:20]=[NH+:21]O.CC=[NH+]O.[NH2:10]O.NO

OrbPairId : 5363509, Prediction : 4.445762

OPReactantPairId: 2755, ReactionConditionsId: 7

NumPos: 1, numNeg: 6

Pos data
[H:20][CH2:21]c1ccncc1.Cc1ccncc1.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 2018, Prediction : 15.789433

Neg data
Cc1c[cH:20][n:21][cH:22][cH:23]1.Cc1ccncc1.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 3701003, Prediction : 16.497860
C[c:22]1[cH:23]cn[cH:20][cH:21]1.Cc1ccncc1.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 3700348, Prediction : 16.276553
[H:20][CH2:21][c:22]1[cH:23]cncc1.Cc1ccncc1.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 3700309, Prediction : 17.828308
[H:21][C:20](C)(C)[N-:10]C(C)C.Cc1ccncc1.Cc1ccncc1.CC(C)[N-]C(C)C

OrbPairId : 3698693, Prediction : 19.077299
Cc1ccncc1.Cc1ccncc1.[CH3:21][CH:20](C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 3698343, Prediction : 18.504195
[H:23][CH2:22][C:21]([H:20])(C)[N-]C(C)C.Cc1ccncc1.Cc1ccncc1.CC(C)[N-:10]C(C)C

OrbPairId : 3698311, Prediction : 16.543412

OPReactantPairId: 2609, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20].CCN(CC)C(=O)C=C.C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1

OrbPairId : 2382, Prediction : 6.721096

Neg data
CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20].CCN(CC)C(=O)C=C.CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1

OrbPairId : 3406329, Prediction : 8.993013

OPReactantPairId: 2757, ReactionConditionsId: 7

NumPos: 1, numNeg: 1

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

OrbPairId : 2021, Prediction : 21.913647

Neg data
CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.[C-]#CCC[CH2:20][Br:21].[C-]#CCCCBr

OrbPairId : 3851923, Prediction : 24.558520

OPReactantPairId: 2809, ReactionConditionsId: 7

NumPos: 1, numNeg: 1

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 : 2078, Prediction : 22.061489

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 : 4371541, Prediction : 22.417583

OPReactantPairId: 2833, ReactionConditionsId: 7

NumPos: 1, numNeg: 2

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

OrbPairId : 2105, Prediction : 19.396468

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

OrbPairId : 4129402, Prediction : 19.505988
[H:20][CH2:21][CH:22]=[CH:23]C(=O)C.CC=CC(=O)C.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 4128481, Prediction : 20.606145

OPReactantPairId: 2818, ReactionConditionsId: 7

NumPos: 1, numNeg: 2

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

OrbPairId : 2089, Prediction : 19.436857

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

OrbPairId : 3861534, Prediction : 20.604163
CC[C:20](=[O:21])C.CCC(=O)C.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 3861498, Prediction : 19.558569

OPReactantPairId: 1544, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][Br:21].COC[CH:11]=[CH2:10].COCC=C.Br

OrbPairId : 691, Prediction : 19.708945

Neg data
[H:20][Br:21].C[O:10]CC=C.COCC=C.Br

OrbPairId : 162474, Prediction : 22.074716

OPReactantPairId: 2735, ReactionConditionsId: 7

NumPos: 1, numNeg: 3

Pos data
[H:20][CH2:21][C:22](=[O:23])Cc1ccccc1.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.CC(=O)Cc1ccccc1

OrbPairId : 1996, Prediction : 19.294549

Neg data
[H:20][CH:21]([c:22]1[cH:23]cccc1)C(=O)C.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.CC(=O)Cc1ccccc1

OrbPairId : 4477688, Prediction : 20.130575
[H:20][CH:21](c1ccccc1)[C:22](=[O:23])C.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.CC(=O)Cc1ccccc1

OrbPairId : 4476138, Prediction : 21.016382
CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.C[C:20](=[O:21])Cc1ccccc1.CC(=O)Cc1ccccc1

OrbPairId : 4475990, Prediction : 20.529313

OPReactantPairId: 2442, ReactionConditionsId: 3

NumPos: 1, numNeg: 6

Pos data
C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1.C[N:23]=[CH:22][CH:21]=[CH2:20].CN=CC=C

OrbPairId : 1671, Prediction : 0.603186

Neg data
C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 2776696, Prediction : 2.248391
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.CN=C[CH:21]=[CH2:20].CN=CC=C

OrbPairId : 2767173, Prediction : 1.643989
[H:20][C:21](=NC)[CH:22]=[CH2:23].CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.CN=CC=C

OrbPairId : 2766736, Prediction : 1.053826
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.C[N:23]=[CH:22][CH:21]=[CH2:20].CN=CC=C

OrbPairId : 2765942, Prediction : 4.916447
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 2765839, Prediction : 5.512306
C[C:11](=[CH2:10])N1CCCC1.CC(=C)N1CCCC1.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 2698241, Prediction : 0.835578

OPReactantPairId: 2107, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

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

OrbPairId : 1296, Prediction : 10.534659

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

OrbPairId : 1650849, Prediction : 13.570302
[CH:22]1=[CH:23]C([N-:10][CH:20]=[CH:21]1)N.C1=CC([N-]C=C1)N

OrbPairId : 1648432, Prediction : 11.590906

OPReactantPairId: 3280, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
[H:20][F:21].[CH2:10]=[CH:11]CCOc1ccccc1.C=CCCOc1ccccc1.F

OrbPairId : 3016, Prediction : 5.254153

Neg data
[H:20][F:21].C=CCC[O:12][c:11]1[cH:10]cccc1.C=CCCOc1ccccc1.F

OrbPairId : 5676155, Prediction : 7.817665

OPReactantPairId: 3655, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][C:21]1(CCCC[C:22]1=[O:23])C.CC1CCCCC1=O.[OH-:10].[OH-]

OrbPairId : 3439, Prediction : 25.467857

Neg data
[H:20][CH:21]1CCCC([C:22]1=[O:23])C.CC1CCCCC1=O.[OH-:10].[OH-]

OrbPairId : 7152319, Prediction : 25.553418

OPReactantPairId: 1836, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
CC[NH2:10].CCN.[CH2:20]=[CH:21][C:22]#[NH+:23].C=CC#[NH+]

OrbPairId : 999, Prediction : 15.052536

Neg data
[H:20][N+:21]#CC=C.CC[NH2:10].CCN.C=CC#[NH+]

OrbPairId : 871035, Prediction : 21.032618
CC[NH2:10].CCN.C=C[C:20]#[NH+:21].C=CC#[NH+]

OrbPairId : 870652, Prediction : 19.087204

OPReactantPairId: 2805, ReactionConditionsId: 7

NumPos: 2, numNeg: 1

Pos data
[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])Cl.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.c1ccc(cc1)CC(=O)CC(=O)Cl

OrbPairId : 2074, Prediction : 26.434708
[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.c1ccc(cc1)CC(=O)CC(=O)Cl

OrbPairId : 2071, Prediction : 26.417770

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

OrbPairId : 5079386, Prediction : 26.749330

OPReactantPairId: 1906, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
c1c[cH:10][c:11]2ccccc2c1.c1ccc2ccccc2c1.[Br:20][Br:21].BrBr

OrbPairId : 2669, Prediction : 16.636281

Neg data
[cH:11]1ccc2ccccc2[cH:10]1.c1ccc2ccccc2c1.[Br:20][Br:21].BrBr

OrbPairId : 1094954, Prediction : 17.037323

OPReactantPairId: 2845, ReactionConditionsId: 7

NumPos: 1, numNeg: 1

Pos data
[H:20][O:21][C:1](=[CH:3]C(=O)Cl)Cc1ccccc1.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.c1ccc(cc1)CC(=CC(=O)Cl)O

OrbPairId : 2120, Prediction : 26.730530

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

OrbPairId : 5225754, Prediction : 26.920095

OPReactantPairId: 1427, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data
[H:20][Br:21].CO[CH:11]=[CH:10]c1ccccc1.COC=Cc1ccccc1.Br

OrbPairId : 556, Prediction : 20.727000

Neg data
[H:20][Br:21].CO[CH:10]=[CH:11]c1ccccc1.COC=Cc1ccccc1.Br

OrbPairId : 136134, Prediction : 23.522886
[H:20][Br:21].C[O:10]C=Cc1ccccc1.COC=Cc1ccccc1.Br

OrbPairId : 99222, Prediction : 20.821529
[H:20][Br:21].C[O:12][CH:11]=[CH:10]c1ccccc1.COC=Cc1ccccc1.Br

OrbPairId : 111948, Prediction : 23.226640

OPReactantPairId: 3679, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 3466, Prediction : 23.342128

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

OrbPairId : 7358748, Prediction : 24.728215

OPReactantPairId: 2704, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1.[CH2:20]=[CH:21][CH:22]=[O:23].C=CC=O

OrbPairId : 1959, Prediction : 3.190794

Neg data
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.[CH2:20]=[CH:21][CH:22]=[O:23].C=CC=O

OrbPairId : 3743068, Prediction : 5.872728

OPReactantPairId: 2147, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

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

OrbPairId : 2437, Prediction : 18.950519

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

OrbPairId : 1713449, Prediction : 21.791462
CC[O-:10].CC[O-].CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br

OrbPairId : 1713347, Prediction : 21.817573
CC[O-:10].CC[O-].C[CH:20](C(=O)C)[Br:21].CC(C(=O)C)Br

OrbPairId : 1712706, Prediction : 20.670750

OPReactantPairId: 2427, ReactionConditionsId: 1

NumPos: 1, numNeg: 4

Pos data
C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1.[CH2:20]=[CH:21][C:22](=[O:23])N.C=CC(=O)N

OrbPairId : 2259, Prediction : 7.286846

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

OrbPairId : 2536250, Prediction : 10.919259
[H:20][NH:21][C:22](=[O:23])C=C.CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.C=CC(=O)N

OrbPairId : 2535873, Prediction : 12.552826
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.[CH2:20]=[CH:21][C:22](=[O:23])N.C=CC(=O)N

OrbPairId : 2535789, Prediction : 9.613674
[H:20][NH:21][C:22](=[O:23])C=C.C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1.C=CC(=O)N

OrbPairId : 2539460, Prediction : 7.499254

OPReactantPairId: 2308, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1.C[C:22](=[O:23])[CH:21]=[CH2:20].CC(=O)C=C

OrbPairId : 2262, Prediction : 7.291368

Neg data
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.C[C:22](=[O:23])[CH:21]=[CH2:20].CC(=O)C=C

OrbPairId : 2182090, Prediction : 9.551842

OPReactantPairId: 1716, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC1[CH:20]([OH+:21]1)CCCC[OH:10].CC1C([OH+]1)CCCCO

OrbPairId : 872, Prediction : 18.264355

Neg data
C[CH:20]1C([OH+:21]1)CCCC[OH:10].CC1C([OH+]1)CCCCO

OrbPairId : 695254, Prediction : 19.204721

OPReactantPairId: 3693, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 3483, Prediction : 16.742730

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

OrbPairId : 7415196, Prediction : 16.760742
CCN.CCN.CC[NH2+:21][C:20](C)(C)[OH:10].CC[NH2+]C(C)(C)O

OrbPairId : 7366123, Prediction : 27.729074

OPReactantPairId: 2546, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CCN[C:22](=[O:23])[CH:21]=[CH2:20].CCNC(=O)C=C.C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1

OrbPairId : 2476, Prediction : 6.955308

Neg data
CCN[C:22](=[O:23])[CH:21]=[CH2:20].CCNC(=O)C=C.CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1

OrbPairId : 3438716, Prediction : 9.250251

OPReactantPairId: 2763, ReactionConditionsId: 3

NumPos: 2, numNeg: 3

Pos data
C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1.CC(=O)O[C:20](=[O:21])C=C.CC(=O)OC(=O)C=C

OrbPairId : 2028, Prediction : 7.303203
C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1.C[C:20](=[O:21])OC(=O)C=C.CC(=O)OC(=O)C=C

OrbPairId : 2027, Prediction : 12.272820

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

OrbPairId : 4114157, Prediction : 11.332950
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.C[C:20](=[O:21])OC(=O)C=C.CC(=O)OC(=O)C=C

OrbPairId : 4113216, Prediction : 15.433475
C[C:11](=[CH2:10])N1CCCC1.CC(=C)N1CCCC1.C[C:20](=[O:21])OC(=O)C=C.CC(=O)OC(=O)C=C

OrbPairId : 4044425, Prediction : 10.742358

OPReactantPairId: 1381, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC(C)C[CH2:20][OH2+:21].CC(C)CC[OH2+].[Br-:10].[Br-]

OrbPairId : 510, Prediction : 20.908670

Neg data
[H:20][OH+:21]CCC(C)C.CC(C)CC[OH2+].[Br-:10].[Br-]

OrbPairId : 94644, Prediction : 28.263782

OPReactantPairId: 1983, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC1[C:20]([OH+:21]1)(C)C.CC1C([OH+]1)(C)C.[OH2:10].O

OrbPairId : 1157, Prediction : 31.518617

Neg data
[H:20][O+:21]1C(C1(C)C)C.CC1C([OH+]1)(C)C.[OH2:10].O

OrbPairId : 1322782, Prediction : 32.472164

OPReactantPairId: 3226, ReactionConditionsId: 1

NumPos: 1, numNeg: 6

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

OrbPairId : 2956, Prediction : -4.147030

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

OrbPairId : 5306106, Prediction : -0.633936
[H:20][NH:21]O.CC=O.CC=O.N[OH:10]

OrbPairId : 5306059, Prediction : -0.244016
[H:20][NH:21][OH:10].CC=O.CC=O.NO

OrbPairId : 5306033, Prediction : -3.740315
[H:20][CH2:21][CH:22]=[O:23].CC=O.N[OH:10].NO

OrbPairId : 5305574, Prediction : -2.322194
C[CH:20]=[O:21].CC=O.N[OH:10].NO

OrbPairId : 5305521, Prediction : 4.446360
CC=[O:10].C[CH:20]=[O:21].NO.NO

OrbPairId : 5298912, Prediction : -1.620530

OPReactantPairId: 3256, ReactionConditionsId: 2

NumPos: 1, numNeg: 7

Pos data
[H:10][CH:11]([CH+:20]C)Oc1ccccc1.C[CH+]COc1ccccc1

OrbPairId : 2990, Prediction : 18.365975

Neg data
C[CH+:20]COc1ccc[cH:11][cH:10]1.C[CH+]COc1ccccc1

OrbPairId : 5651526, Prediction : 23.104629
C[CH+:20]COc1c[cH:13][cH:12][cH:11][cH:10]1.C[CH+]COc1ccccc1

OrbPairId : 5584011, Prediction : 22.809878
C[CH+:20]COc1c[cH:11][cH:10]cc1.C[CH+]COc1ccccc1

OrbPairId : 5576516, Prediction : 23.260251
C[CH+:20]CO[c:13]1[cH:12][cH:11][cH:10]cc1.C[CH+]COc1ccccc1

OrbPairId : 5509012, Prediction : 24.696999
C[CH+:20]CO[c:11]1[cH:10]cccc1.C[CH+]COc1ccccc1

OrbPairId : 5501307, Prediction : 27.717708
[H:20][C+:21](C)C[O:12][c:11]1[cH:10]cccc1.C[CH+]COc1ccccc1

OrbPairId : 5462746, Prediction : 18.686732
C[CH+:20]C[O:12][c:11]1[cH:10]cccc1.C[CH+]COc1ccccc1

OrbPairId : 5457002, Prediction : 22.618312

OPReactantPairId: 1654, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

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

OrbPairId : 807, Prediction : 11.668848

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

OrbPairId : 512614, Prediction : 12.860494
C[C:11]1([CH2:10]C[CH+:20]C1(C)C)C.CC1(CC[CH+]C1(C)C)C

OrbPairId : 444717, Prediction : 13.361149
C[C:10]1(CC[CH+:20][C:11]1(C)C)C.CC1(CC[CH+]C1(C)C)C

OrbPairId : 422860, Prediction : 14.709403

OPReactantPairId: 2790, ReactionConditionsId: 7

NumPos: 1, numNeg: 2

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

OrbPairId : 2055, Prediction : 18.987226

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

OrbPairId : 3806258, Prediction : 20.156454
[H:21][C:20](C)(C)[N-:10]C(C)C.CCC#N.CCC#N.CC(C)[N-]C(C)C

OrbPairId : 3802260, Prediction : 19.077299

OPReactantPairId: 2613, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 1861, Prediction : 12.591455

Neg data
[H:20][CH2:21][C:22](=[O:23])N(CC)CC.CCN(CC)C(=O)C.CC#[C-:10].CC#[C-]

OrbPairId : 3240493, Prediction : 13.565074

OPReactantPairId: 2602, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
C[C:11](=[CH:10]CCCC[CH2:20][Br:21])[O-:12].CC(=CCCCCCBr)[O-]

OrbPairId : 1848, Prediction : 21.282520

Neg data
C[C:11](=[CH:10]CCCCCBr)[O-:12].CC(=CCCCC[CH2:20][Br:21])[O-]

OrbPairId : 3440910, Prediction : 21.408569

OPReactantPairId: 2785, ReactionConditionsId: 7

NumPos: 1, numNeg: 1

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

OrbPairId : 2050, Prediction : 19.517248

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

OrbPairId : 3773802, Prediction : 20.144472

OPReactantPairId: 3643, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data
[H:20][CH2:21][C:22](=[O:23])CCC1CCCCC1=O.CC(=O)CCC1CCCCC1=O.[OH-:10].[OH-]

OrbPairId : 3426, Prediction : 24.782121

Neg data
[H:20][C:21]1(CCCC[C:22]1=[O:23])CCC(=O)C.CC(=O)CCC1CCCCC1=O.[OH-:10].[OH-]

OrbPairId : 7110912, Prediction : 25.646058
[H:20][CH:21]1CCCC([C:22]1=[O:23])CCC(=O)C.CC(=O)CCC1CCCCC1=O.[OH-:10].[OH-]

OrbPairId : 7110846, Prediction : 25.447637
[H:20][CH:21](CC1CCCCC1=O)[C:22](=[O:23])C.CC(=O)CCC1CCCCC1=O.[OH-:10].[OH-]

OrbPairId : 7106775, Prediction : 26.357211

OPReactantPairId: 3462, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data
[H:20][CH2:21][C:22](=[O:23])CCC1CCCCC1=O.CC[O-:10].CC[O-].CC(=O)CCC1CCCCC1=O

OrbPairId : 3225, Prediction : 17.450863

Neg data
[H:20][C:21]1(CCCC[C:22]1=[O:23])CCC(=O)C.CC[O-:10].CC[O-].CC(=O)CCC1CCCCC1=O

OrbPairId : 7104010, Prediction : 18.250061
[H:20][CH:21]1CCCC([C:22]1=[O:23])CCC(=O)C.CC[O-:10].CC[O-].CC(=O)CCC1CCCCC1=O

OrbPairId : 7103928, Prediction : 18.066084
[H:20][CH:21](CC1CCCCC1=O)[C:22](=[O:23])C.CC[O-:10].CC[O-].CC(=O)CCC1CCCCC1=O

OrbPairId : 7099402, Prediction : 19.154373

OPReactantPairId: 1605, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
[H:20][CH:21](C)[CH:22]=[N+:23](C)C.CCC=[N+](C)C.CC=C[N:10](C)C.CC=CN(C)C

OrbPairId : 753, Prediction : 12.145490

Neg data
[H:20][CH:21](C)[CH:22]=[N+:23](C)C.CCC=[N+](C)C.C[CH:10]=[CH:11][N:12](C)C.CC=CN(C)C

OrbPairId : 412112, Prediction : 18.484759
CC[CH:20]=[N+:21](C)C.CCC=[N+](C)C.C[CH:10]=[CH:11][N:12](C)C.CC=CN(C)C

OrbPairId : 411994, Prediction : 12.271713

OPReactantPairId: 1637, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][Br:21].C=C[CH:11]=[CH2:10].C=CC=C.Br

OrbPairId : 789, Prediction : 20.182100

Neg data
[H:20][Br:21].[CH2:11]=[CH:10]C=C.C=CC=C.Br

OrbPairId : 370708, Prediction : 21.569490

OPReactantPairId: 1922, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
CC(=O)[O:21][CH:20](O)[OH:10].CC(=O)OC(O)O

OrbPairId : 2939, Prediction : 7.306754

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

OrbPairId : 1167512, Prediction : 7.860646

OPReactantPairId: 1390, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 519, Prediction : 11.967084

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

OrbPairId : 199766, Prediction : 12.472773
C[C:10]1(CCC[CH+:20][C:11]1(C)C)C.CC1(CCC[CH+]C1(C)C)C

OrbPairId : 40245, Prediction : 14.233563

OPReactantPairId: 2846, ReactionConditionsId: 7

NumPos: 1, numNeg: 4

Pos data
[H:20][CH2:21]c1ccccn1.Cc1ccccn1.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 2121, Prediction : 15.561408

Neg data
[H:20][CH2:21][c:22]1cccc[n:23]1.Cc1ccccn1.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 4355100, Prediction : 17.509231
[H:21][C:20](C)(C)[N-:10]C(C)C.Cc1ccccn1.Cc1ccccn1.CC(C)[N-]C(C)C

OrbPairId : 4358953, Prediction : 19.077299
Cc1ccccn1.Cc1ccccn1.[CH3:21][CH:20](C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 4358351, Prediction : 18.504195
[H:23][CH2:22][C:21]([H:20])(C)[N-]C(C)C.Cc1ccccn1.Cc1ccccn1.CC(C)[N-:10]C(C)C

OrbPairId : 4358283, Prediction : 16.543412

OPReactantPairId: 2531, ReactionConditionsId: 3

NumPos: 1, numNeg: 4

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

OrbPairId : 1770, Prediction : 19.137686

Neg data
[H:20][CH2:21][C:22](=[O:23])C(C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 3039110, Prediction : 19.862392
[H:20][C:21](C)([C:22](=[O:23])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 3039015, Prediction : 22.937292
CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 3038932, Prediction : 22.683792
C[CH:20](C(=O)C)[Br:21].CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 3038399, Prediction : 22.733146

OPReactantPairId: 1566, ReactionConditionsId: 1

NumPos: 2, numNeg: 3

Pos data
CN(C)[c:13]1cc[cH:10][cH:11][c:12]1Br.CN(C)c1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 713, Prediction : 14.090329
CN(C)[c:13]1[cH:12][cH:11][cH:10]cc1Br.CN(C)c1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 714, Prediction : 15.976197

Neg data
CN(C)c1[cH:10][cH:11][cH:12][cH:13]c1Br.CN(C)c1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 473331, Prediction : 14.502177
CN(C)c1[cH:10][cH:11]ccc1Br.CN(C)c1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 558377, Prediction : 15.596388
C[N:10](C)c1ccccc1Br.CN(C)c1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 286018, Prediction : 15.170080

OPReactantPairId: 2287, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 1497, Prediction : 25.658765

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

OrbPairId : 2065697, Prediction : 25.882047

OPReactantPairId: 2835, ReactionConditionsId: 7

NumPos: 1, numNeg: 14

Pos data
[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)[O-].CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.c1ccc(cc1)CC(=O)CC(=O)[O-]

OrbPairId : 2108, Prediction : 12.843481

Neg data
CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.c1ccc(cc1)C[C:21](=O)[CH2:20]C(=O)[O-].c1ccc(cc1)CC(=O)CC(=O)[O-]

OrbPairId : 5140560, Prediction : 14.714946
[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)[O-].CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.c1ccc(cc1)CC(=O)CC(=O)[O-]

OrbPairId : 5140301, Prediction : 14.809398
CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.c1ccc(cc1)C[C:20](=[O:21])CC(=O)[O-].c1ccc(cc1)CC(=O)CC(=O)[O-]

OrbPairId : 5140131, Prediction : 13.737491
[H:20][CH:21]([C:22](=O)[CH2:23]c1ccccc1)C(=O)[O-].CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.c1ccc(cc1)CC(=O)CC(=O)[O-]

OrbPairId : 5140054, Prediction : 12.964335
CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.c1cc[c:21](cc1)[CH2:20]C(=O)CC(=O)[O-].c1ccc(cc1)CC(=O)CC(=O)[O-]

OrbPairId : 5139445, Prediction : 12.850338
CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.c1c[cH:23][c:22]([cH:21][cH:20]1)CC(=O)CC(=O)[O-].c1ccc(cc1)CC(=O)CC(=O)[O-]

OrbPairId : 5137694, Prediction : 14.883158
[H:20][C:21](C)(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.c1ccc(cc1)CC(=O)CC(=O)[O-].c1ccc(cc1)CC(=O)CC(=O)[O-]

OrbPairId : 5145944, Prediction : 14.124589
[H:21][C:20](C)(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.c1ccc(cc1)CC(=O)CC(=O)[O-].c1ccc(cc1)CC(=O)CC(=O)[O-]

OrbPairId : 5143042, Prediction : 19.077299
[CH3:21][CH:20](C)[N-:10]C(C)C.CC(C)[N-]C(C)C.c1ccc(cc1)CC(=O)CC(=O)[O-].c1ccc(cc1)CC(=O)CC(=O)[O-]

OrbPairId : 5142439, Prediction : 18.504195
[H:23][CH2:22][C:21]([H:20])(C)[N-]C(C)C.CC(C)[N-:10]C(C)C.c1ccc(cc1)CC(=O)CC(=O)[O-].c1ccc(cc1)CC(=O)CC(=O)[O-]

OrbPairId : 5142378, Prediction : 16.543412
[H:23][CH2:22][C:21]([H:20])(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.c1ccc(cc1)CC(=O)CC(=O)[O-].c1ccc(cc1)CC(=O)CC(=O)[O-]

OrbPairId : 5142292, Prediction : 13.173395
[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])[O-].CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.c1ccc(cc1)CC(=O)CC(=O)[O-]

OrbPairId : 5141250, Prediction : 15.574959
CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.c1ccc(cc1)CC(=O)C[C:20](=[O:21])[O-].c1ccc(cc1)CC(=O)CC(=O)[O-]

OrbPairId : 5141164, Prediction : 13.384710
CC(C)[N-]C(C)C.CC(C)[N-]C(C)C.c1ccc(cc1)CC(=O)C[C:20](=[O:21])[O-:10].c1ccc(cc1)CC(=O)CC(=O)[O-]

OrbPairId : 4916433, Prediction : 16.367924

OPReactantPairId: 2784, ReactionConditionsId: 7

NumPos: 1, numNeg: 4

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 : 2049, Prediction : 17.532341

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 : 3868437, Prediction : 24.746048
[H:21][C:20](C)(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.C(C[O-])CBr.C(C[O-])CBr

OrbPairId : 3870021, Prediction : 19.077299
[CH3:21][CH:20](C)[N-:10]C(C)C.CC(C)[N-]C(C)C.C(C[O-])CBr.C(C[O-])CBr

OrbPairId : 3869419, Prediction : 18.504195
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 : 3774354, Prediction : 17.659865

OPReactantPairId: 3220, ReactionConditionsId: 1

NumPos: 1, numNeg: 5

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

OrbPairId : 2949, Prediction : -3.750718

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

OrbPairId : 5298096, Prediction : -0.633936
[H:20][NH:21]O.CC(=O)C.CC(=O)C.N[OH:10]

OrbPairId : 5298057, Prediction : -0.244016
[H:20][NH:21][OH:10].CC(=O)C.CC(=O)C.NO

OrbPairId : 5298020, Prediction : -3.740315
[H:20][CH2:21][C:22](=[O:23])C.CC(=O)C.N[OH:10].NO

OrbPairId : 5297488, Prediction : -1.561455
C[C:20](=[O:21])C.CC(=O)C.N[OH:10].NO

OrbPairId : 5297456, Prediction : 4.819707

OPReactantPairId: 3043, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

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

OrbPairId : 2552, Prediction : 15.674444

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

OrbPairId : 4589651, Prediction : 16.471627

OPReactantPairId: 3225, ReactionConditionsId: 1

NumPos: 1, numNeg: 11

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

OrbPairId : 2955, Prediction : -1.675363

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

OrbPairId : 5332306, Prediction : -0.633936
[H:20][NH:21]O.CC(=[NH+]O)C.CC(=[NH+]O)C.N[OH:10]

OrbPairId : 5332275, Prediction : -0.244016
[H:20][O:21][NH+]=C(C)C.CC(=[NH+]O)C.N[OH:10].NO

OrbPairId : 5331938, Prediction : -0.778952
[H:20][N+:21](=C(C)C)O.CC(=[NH+]O)C.N[OH:10].NO

OrbPairId : 5331899, Prediction : 6.495800
CC(=[NH+:21][OH:20])C.CC(=[NH+]O)C.N[OH:10].NO

OrbPairId : 5331568, Prediction : 5.127618
[H:20][CH2:21][C:22](=[NH+:23]O)C.CC(=[NH+]O)C.N[OH:10].NO

OrbPairId : 5331275, Prediction : 2.499105
C[C:20](=[NH+:21]O)C.CC(=[NH+]O)C.N[OH:10].NO

OrbPairId : 5331228, Prediction : 10.105654
C[C:20](=[NH+:21]O)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 5327379, Prediction : 2.923455
[H:20][N+:21](=C(C)C)[OH:10].CC(=[NH+]O)C.NO.NO

OrbPairId : 5311060, Prediction : -0.125682
CC(=[NH+][OH:10])C.C[C:20](=[NH+:21]O)C.NO.NO

OrbPairId : 5310005, Prediction : 0.052435
C[C:20](=[NH+:21][OH:10])C.CC(=[NH+]O)C.NO.NO

OrbPairId : 5309960, Prediction : 5.246068

OPReactantPairId: 3134, ReactionConditionsId: 3

NumPos: 1, numNeg: 31

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

OrbPairId : 2663, Prediction : 9.576475

Neg data
[H:20][O:21]C(CO)C=NOC(=O)C.CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4871731, Prediction : 17.799874
[H:20][O:21]CC(C=NOC(=O)C)O.CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4871676, Prediction : 18.842750
[H:20][CH:21](C(C=NOC(=O)C)O)O.CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4871621, Prediction : 14.857787
[H:20][C:21](CO)(C=NOC(=O)C)O.CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4871577, Prediction : 14.265232
[H:20][C:21](=NOC(=O)C)C(CO)O.CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4871522, Prediction : 14.098909
[H:23][CH:22](C(C=NOC(=O)C)O)[O:21][H:20].CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4871085, Prediction : 14.726899
[H:21][CH:20](C(C=NOC(=O)C)O)O.CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4870969, Prediction : 10.591551
[H:20][C:21]([CH2:22][OH:23])(C=NOC(=O)C)O.CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4870921, Prediction : 12.469886
CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC([CH2:20][OH:21])O.CC(=O)ON=CC(CO)O

OrbPairId : 4870864, Prediction : 13.714091
[H:20][O:21][CH2:22][CH:23](C=NOC(=O)C)O.CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4870811, Prediction : 12.421933
CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=C[CH:21]([CH2:20]O)O.CC(=O)ON=CC(CO)O

OrbPairId : 4870760, Prediction : 12.096664
[H:23][C:22](CO)(C=NOC(=O)C)[O:21][H:20].CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4870728, Prediction : 13.523414
[H:20][CH:21]([C:22]([H:23])(C=NOC(=O)C)O)O.CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4870666, Prediction : 13.781241
[H:21][C:20](CO)(C=NOC(=O)C)O.CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4870492, Prediction : 9.732283
[H:20][CH:21]([CH:22](C=NOC(=O)C)[OH:23])O.CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4870446, Prediction : 13.070126
[H:20][C:21](=NOC(=O)C)[CH:22](CO)[OH:23].CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4870382, Prediction : 10.280447
CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=C[CH:20](CO)[OH:21].CC(=O)ON=CC(CO)O

OrbPairId : 4870265, Prediction : 12.966540
[H:20][O:21][CH:22]([CH2:23]O)C=NOC(=O)C.CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4870211, Prediction : 11.179411
CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=C[CH:20]([CH2:21]O)O.CC(=O)ON=CC(CO)O

OrbPairId : 4870024, Prediction : 10.632468
[H:20][O:21][CH:22](CO)[CH:23]=NOC(=O)C.CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4869971, Prediction : 11.502465
[H:20][CH:21]([CH:22]([CH:23]=NOC(=O)C)O)O.CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4869912, Prediction : 11.755606
CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=[CH:21][CH:20](CO)O.CC(=O)ON=CC(CO)O

OrbPairId : 4869850, Prediction : 11.492740
[H:23][C:22](=NOC(=O)C)[C:21]([H:20])(CO)O.CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4869793, Prediction : 11.677750
[H:20][C:21](CO)([CH:22]=[N:23]OC(=O)C)O.CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4869724, Prediction : 17.640199
CC(=O)[O-:10].CC(=O)[O-].CC(=O)O[N:21]=[CH:20]C(CO)O.CC(=O)ON=CC(CO)O

OrbPairId : 4869654, Prediction : 16.239809
CC(=O)[O-:10].CC(=O)[O-].C[C:23](=O)[O:22][N:21]=[CH:20]C(CO)O.CC(=O)ON=CC(CO)O

OrbPairId : 4869406, Prediction : 11.250758
[H:20][CH2:21][C:22](=[O:23])ON=CC(CO)O.CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4869175, Prediction : 14.496211
CC(=O)[O-:10].CC(=O)[O-].C[C:20](=[O:21])ON=CC(CO)O.CC(=O)ON=CC(CO)O

OrbPairId : 4869112, Prediction : 17.271360
[H:20][CH2:21][C:22](=[O:23])[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O.CC(=O)ON=CC(CO)O

OrbPairId : 4868575, Prediction : 11.066398
C[C:20](=[O:21])[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O.CC(=O)ON=CC(CO)O

OrbPairId : 4868470, Prediction : 17.993815
[CH3:21][C:20](=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O.CC(=O)ON=CC(CO)O

OrbPairId : 4868388, Prediction : 14.686433

OPReactantPairId: 2540, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 1779, Prediction : 11.953362

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

OrbPairId : 2939267, Prediction : 12.122325

OPReactantPairId: 2739, ReactionConditionsId: 7

NumPos: 1, numNeg: 1

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

OrbPairId : 1999, Prediction : 21.486580

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

OrbPairId : 3803533, Prediction : 22.627083

OPReactantPairId: 2916, ReactionConditionsId: 7

NumPos: 1, numNeg: 1

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

OrbPairId : 2195, Prediction : 18.925514

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

OrbPairId : 4264617, Prediction : 19.077299

OPReactantPairId: 2822, ReactionConditionsId: 7

NumPos: 1, numNeg: 1

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

OrbPairId : 2094, Prediction : 23.816676

Neg data
CCOC(=O)C(CCC[CH2:20][Br:21])C(=O)OCC.CCOC(=O)C(CCCCBr)C(=O)OCC.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 4024792, Prediction : 24.239840

OPReactantPairId: 2147, ReactionConditionsId: 3

NumPos: 1, numNeg: 3

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

OrbPairId : 1341, Prediction : 15.334509

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

OrbPairId : 1713946, Prediction : 18.454701
CC[O-:10].CC[O-].CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br

OrbPairId : 1713845, Prediction : 19.117683
CC[O-:10].CC[O-].C[CH:20](C(=O)C)[Br:21].CC(C(=O)C)Br

OrbPairId : 1713188, Prediction : 18.540760

OPReactantPairId: 2630, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1.[CH2:20]=[CH:21][C:22]#[N:23].C=CC#N

OrbPairId : 2292, Prediction : 5.578830

Neg data
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.[CH2:20]=[CH:21][C:22]#[N:23].C=CC#N

OrbPairId : 3470960, Prediction : 9.624412
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.[CH2:20]=[CH:21]C#N.C=CC#N

OrbPairId : 3470203, Prediction : 5.733503

OPReactantPairId: 2546, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
CCN[C:22](=[O:23])[CH:21]=[CH2:20].CCNC(=O)C=C.C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1

OrbPairId : 1786, Prediction : 2.563650

Neg data
CCN[C:22](=[O:23])[CH:21]=[CH2:20].CCNC(=O)C=C.CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1

OrbPairId : 3147661, Prediction : 5.281398

OPReactantPairId: 2802, ReactionConditionsId: 7

NumPos: 1, numNeg: 2

Pos data
[H:20][CH2:21][C:22](=[N:23]C)C.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.CC(=NC)C

OrbPairId : 2068, Prediction : 18.903271

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

OrbPairId : 3927709, Prediction : 19.077299
CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.C[C:20](=[N:21]C)C.CC(=NC)C

OrbPairId : 3925523, Prediction : 20.981657

OPReactantPairId: 2308, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1.C[C:22](=[O:23])[CH:21]=[CH2:20].CC(=O)C=C

OrbPairId : 1519, Prediction : 2.901216

Neg data
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.C[C:22](=[O:23])[CH:21]=[CH2:20].CC(=O)C=C

OrbPairId : 2091740, Prediction : 5.585060

OPReactantPairId: 2609, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20].CCN(CC)C(=O)C=C.C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1

OrbPairId : 1855, Prediction : 2.329522

Neg data
CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20].CCN(CC)C(=O)C=C.CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1

OrbPairId : 3399992, Prediction : 5.024392

OPReactantPairId: 2788, ReactionConditionsId: 7

NumPos: 1, numNeg: 1

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 : 2053, Prediction : 21.975167

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 : 4079451, Prediction : 22.721552

OPReactantPairId: 3221, ReactionConditionsId: 1

NumPos: 1, numNeg: 28

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

OrbPairId : 2951, Prediction : -2.193228

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

OrbPairId : 5332408, Prediction : -0.633936
[H:20][NH:21]O.CC(C)([NH2+]O)[O-].CC(C)([NH2+]O)[O-].N[OH:10]

OrbPairId : 5332378, Prediction : -0.244016
[H:20][O:21][NH2+]C(C)(C)[O-].CC(C)([NH2+]O)[O-].N[OH:10].NO

OrbPairId : 5332038, Prediction : -1.485767
[H:20][NH+:21](C(C)(C)[O-])O.CC(C)([NH2+]O)[O-].N[OH:10].NO

OrbPairId : 5331999, Prediction : 5.484539
CC(C)([NH2+:21][OH:20])[O-].CC(C)([NH2+]O)[O-].N[OH:10].NO

OrbPairId : 5331740, Prediction : -0.915899
CC(C)([NH2+]O)[O-:10].CC(C)([NH2+:21][OH:20])[O-].NO.NO

OrbPairId : 5315035, Prediction : 4.883731
CC(C)([NH2+:21][OH:20])[O-:10].CC(C)([NH2+]O)[O-].NO.NO

OrbPairId : 5314997, Prediction : 3.166231
[H:21][NH+:20](C(C)(C)[O-:10])O.CC(C)([NH2+]O)[O-].NO.NO

OrbPairId : 5314826, Prediction : -1.057508
CC(C)([NH2+]O)[O-:10].CC(C)([NH2+:20][OH:21])[O-].NO.NO

OrbPairId : 5314779, Prediction : -2.049857
CC(C)([NH2+:20][OH:21])[O-:10].CC(C)([NH2+]O)[O-].NO.NO

OrbPairId : 5314743, Prediction : 2.471176
CC(C)([NH2+]O)[O-:10].C[C:21](C)([NH2+:20]O)[O-].NO.NO

OrbPairId : 5314607, Prediction : 0.537336
C[C:21](C)([NH2+:20]O)[O-:10].CC(C)([NH2+]O)[O-].NO.NO

OrbPairId : 5314570, Prediction : 2.311941
[H:20][NH+:21]([C:22]([CH3:23])(C)[O-])O.CC(C)([NH2+]O)[O-:10].NO.NO

OrbPairId : 5313886, Prediction : 6.287829
[H:20][NH+:21]([C:22]([CH3:23])(C)[O-:10])O.CC(C)([NH2+]O)[O-].NO.NO

OrbPairId : 5313833, Prediction : 3.492447
[H:20][NH+:21](C(C)(C)[O-])O.CC(C)([NH2+][OH:10])[O-].NO.NO

OrbPairId : 5310819, Prediction : 1.163271
[H:20][NH+:21](C(C)(C)[O-])[OH:10].CC(C)([NH2+]O)[O-].NO.NO

OrbPairId : 5310776, Prediction : 3.653812
CC(C)([NH2+][OH:10])[O-].CC(C)([NH2+:20][OH:21])[O-].NO.NO

OrbPairId : 5310204, Prediction : -0.607592
CC(C)([NH2+][OH:10])[O-].C[C:21](C)([NH2+:20]O)[O-].NO.NO

OrbPairId : 5310087, Prediction : -0.488263
C[C:21](C)([NH2+:20][OH:10])[O-].CC(C)([NH2+]O)[O-].NO.NO

OrbPairId : 5310045, Prediction : -1.749117
[H:20][O:21]N.CC(C)([NH2+]O)[O-:10].CC(C)([NH2+]O)[O-].NO

OrbPairId : 5315793, Prediction : 7.053329
[H:20][NH:21]O.CC(C)([NH2+]O)[O-:10].CC(C)([NH2+]O)[O-].NO

OrbPairId : 5315764, Prediction : 2.681199
CC(C)([NH2+]O)[O-:10].CC(C)([NH2+]O)[O-].[NH2:21][OH:20].NO

OrbPairId : 5315644, Prediction : -0.210986
[H:23][NH:22][O:21][H:20].CC(C)([NH2+]O)[O-:10].CC(C)([NH2+]O)[O-].NO

OrbPairId : 5315602, Prediction : 4.262160
CC(C)([NH2+]O)[O-:10].CC(C)([NH2+]O)[O-].[NH2:20][OH:21].NO

OrbPairId : 5315522, Prediction : -1.974071
[H:20][O:21][NH2+]C(C)(C)[O-].CC(C)([NH2+]O)[O-:10].NO.NO

OrbPairId : 5315483, Prediction : 7.276941
[H:20][O:21][NH2+]C(C)(C)[O-:10].CC(C)([NH2+]O)[O-].NO.NO

OrbPairId : 5315448, Prediction : 4.757988
[H:20][NH+:21](C(C)(C)[O-])O.CC(C)([NH2+]O)[O-:10].NO.NO

OrbPairId : 5315412, Prediction : 10.106062
[H:20][NH+:21](C(C)(C)[O-:10])O.CC(C)([NH2+]O)[O-].NO.NO

OrbPairId : 5315384, Prediction : 8.147095

OPReactantPairId: 2337, ReactionConditionsId: 3

NumPos: 1, numNeg: 3

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

OrbPairId : 1549, Prediction : 12.447719

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

OrbPairId : 2425911, Prediction : 13.487918
C[CH:20]=[CH:21][C:22](=[O:23])C.CC=CC(=O)C.C[C:11](=[CH:10]C=C)[O-:12].CC(=CC=C)[O-]

OrbPairId : 2424806, Prediction : 15.156331
[H:20][CH2:21][CH:22]=[CH:23]C(=O)C.CC=CC(=O)C.C[C:11](=[CH:10]C=C)[O-:12].CC(=CC=C)[O-]

OrbPairId : 2423637, Prediction : 12.724597

OPReactantPairId: 2460, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].C(C=C=[N-:10])C#N.C(C=C=[N-])C#N.[OH3+]

OrbPairId : 1691, Prediction : 25.483776

Neg data
[H:20][OH2+:21].C([CH:10]=[C:11]=[N-:12])C#N.C(C=C=[N-])C#N.[OH3+]

OrbPairId : 2670476, Prediction : 26.547984

OPReactantPairId: 1553, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 699, Prediction : 22.011700

Neg data
[H:20][Br:21].C[CH:11]=[CH:10]C=CC.CC=CC=CC.Br

OrbPairId : 211708, Prediction : 23.064349

OPReactantPairId: 2602, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
C[C:11](=[CH:10]CCCC[CH2:20][Br:21])[O-:12].CC(=CCCCCCBr)[O-]

OrbPairId : 2300, Prediction : 23.835961

Neg data
C[C:11](=[CH:10]CCCCCBr)[O-:12].CC(=CCCCC[CH2:20][Br:21])[O-]

OrbPairId : 3280757, Prediction : 23.980617

OPReactantPairId: 2808, ReactionConditionsId: 7

NumPos: 1, numNeg: 1

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

OrbPairId : 2077, Prediction : 20.900456

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

OrbPairId : 3904726, Prediction : 26.509833

OPReactantPairId: 3421, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][C:21]1(CCCC[C:22]1=[O:23])C.CC[O-:10].CC[O-].CC1CCCCC1=O

OrbPairId : 3181, Prediction : 18.069791

Neg data
[H:20][CH:21]1CCCC([C:22]1=[O:23])C.CC[O-:10].CC[O-].CC1CCCCC1=O

OrbPairId : 6558555, Prediction : 18.181155

OPReactantPairId: 1606, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC[CH:20]=[N+:21](C)C.CCC=[N+](C)C.CC[OH:10].CCO

OrbPairId : 755, Prediction : 11.335132

Neg data
[H:20][CH:21](C)[CH:22]=[N+:23](C)C.CCC=[N+](C)C.CC[OH:10].CCO

OrbPairId : 339428, Prediction : 12.695506

OPReactantPairId: 1823, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 987, Prediction : 12.841589

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

OrbPairId : 850091, Prediction : 19.019356
CC[OH:10].CCO.C=C[C:20]#[NH+:21].C=CC#[NH+]

OrbPairId : 849705, Prediction : 16.543894

OPReactantPairId: 2972, ReactionConditionsId: 1

NumPos: 1, numNeg: 6

Pos data
[H:10][C:11](C)([CH+:20]C)c1ccccc1.C[CH+]C(C)c1ccccc1

OrbPairId : 2282, Prediction : 11.936216

Neg data
C[CH+:20]C(C)c1ccc[cH:11][cH:10]1.C[CH+]C(C)c1ccccc1

OrbPairId : 4620306, Prediction : 13.321108
C[CH+:20]C(C)c1c[cH:13][cH:12][cH:11][cH:10]1.C[CH+]C(C)c1ccccc1

OrbPairId : 4537306, Prediction : 14.117000
C[CH+:20]C(C)[c:11]1[cH:10]cccc1.C[CH+]C(C)c1ccccc1

OrbPairId : 4436673, Prediction : 21.832438
C[CH+:20]C(C)c1c[cH:11][cH:10]cc1.C[CH+]C(C)c1ccccc1

OrbPairId : 4528405, Prediction : 16.407023
C[CH+]C(C)[c:13]1[cH:12][cH:11][cH:10]cc1.C[CH+:20]C(C)c1ccccc1

OrbPairId : 4446438, Prediction : 12.706984
C[CH+:20]C(C)[c:13]1[cH:12][cH:11][cH:10]cc1.C[CH+]C(C)c1ccccc1

OrbPairId : 4446363, Prediction : 19.372208

OPReactantPairId: 2531, ReactionConditionsId: 1

NumPos: 1, numNeg: 6

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

OrbPairId : 2242, Prediction : 21.859634

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

OrbPairId : 3032560, Prediction : 22.102276
[H:20][CH2:21][C:22](=[O:23])C(C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 3031936, Prediction : 23.652036
[H:20][C:21](C)([C:22](=[O:23])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 3031847, Prediction : 26.445433
CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 3031761, Prediction : 25.459387
C[CH:20](C(=O)C)[Br:21].CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 3031222, Prediction : 25.059619
C[CH:20](C(=O)C)[Br:21].CC(C(=O)C)Br.C[C:11](C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 3027338, Prediction : 22.390784

OPReactantPairId: 2836, ReactionConditionsId: 7

NumPos: 1, numNeg: 3

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

OrbPairId : 2107, Prediction : 18.193554

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

OrbPairId : 4134126, Prediction : 19.077299
CCC(C)C#N.CCC(C)C#N.[CH3:21][CH:20](C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 4133498, Prediction : 18.504195
[H:20][C:21](C)(CC)[C:22]#[N:23].CCC(C)C#N.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 4132631, Prediction : 19.350571

OPReactantPairId: 2577, ReactionConditionsId: 3

NumPos: 2, numNeg: 2

Pos data
[H:20][C:21]1(CCC[C:22]1=[O:23])C(=O)C.CC(=O)C1CCCC1=O.C1C[CH:10]=[C:11](C1)[O-:12].C1CC=C(C1)[O-]

OrbPairId : 1822, Prediction : 11.165676
[H:20][C:21]1(CCCC1=O)[C:22](=[O:23])C.CC(=O)C1CCCC1=O.C1C[CH:10]=[C:11](C1)[O-:12].C1CC=C(C1)[O-]

OrbPairId : 1821, Prediction : 12.532024

Neg data
CC(=O)C1CCC[C:20]1=[O:21].CC(=O)C1CCCC1=O.C1C[CH:10]=[C:11](C1)[O-:12].C1CC=C(C1)[O-]

OrbPairId : 3833532, Prediction : 12.341641
C[C:20](=[O:21])C1CCCC1=O.CC(=O)C1CCCC1=O.C1C[CH:10]=[C:11](C1)[O-:12].C1CC=C(C1)[O-]

OrbPairId : 3829094, Prediction : 13.294088

OPReactantPairId: 2281, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1.CO[C:22](=[O:23])[CH:21]=[CH2:20].COC(=O)C=C

OrbPairId : 2485, Prediction : 6.951198

Neg data
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.CO[C:22](=[O:23])[CH:21]=[CH2:20].COC(=O)C=C

OrbPairId : 2112814, Prediction : 9.318249

OPReactantPairId: 3472, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data
C1CC[CH:20](C(C1)Br)[Br:21].C1CCC(C(C1)Br)Br.[OH-:10].[OH-]

OrbPairId : 3235, Prediction : 23.110860
[H:20][C:21]1(CCCC[CH:22]1[Br:23])Br.C1CCC(C(C1)Br)Br.[OH-:10].[OH-]

OrbPairId : 3238, Prediction : 25.902011

Neg data
[H:20][CH:21]1CCCC([CH:22]1[Br:23])Br.C1CCC(C(C1)Br)Br.[OH-:10].[OH-]

OrbPairId : 6507134, Prediction : 25.726390

OPReactantPairId: 1797, ReactionConditionsId: 1

NumPos: 1, numNeg: 13

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

OrbPairId : 958, Prediction : 8.529637

Neg data
[H:20][O:21]C[CH+]C.C[CH+]C[OH:10]

OrbPairId : 744769, Prediction : 9.547782
[H:20][C+:21](C)CO.C[CH+]C[OH:10]

OrbPairId : 744593, Prediction : 11.915413
[H:20][C+:21](C)C[OH:10].C[CH+]CO

OrbPairId : 744535, Prediction : 14.657161
C[CH+]C[OH:10].C[CH+:21][CH2:20]O

OrbPairId : 743689, Prediction : 9.858624
C[CH+:21][CH2:20][OH:10].C[CH+]CO

OrbPairId : 743625, Prediction : 20.455182
[H:20][CH:21]([CH+:22]C)O.C[CH+]C[OH:10]

OrbPairId : 743575, Prediction : 16.216772
[H:20][CH:21]([CH+:22]C)[OH:10].C[CH+]CO

OrbPairId : 743500, Prediction : 17.522843
[H:20][CH2:21][CH+:22]CO.C[CH+]C[OH:10]

OrbPairId : 743442, Prediction : 11.750997
[H:20][CH2:21][CH+:22]C[OH:10].C[CH+]CO

OrbPairId : 743371, Prediction : 14.457427
C[CH+]C[OH:10].C[CH+:20]CO

OrbPairId : 743307, Prediction : 19.368193
C[CH+:20]C[OH:10].C[CH+]CO

OrbPairId : 743249, Prediction : 23.972147
C[CH+][CH2:11][OH:10].C[CH+:20]CO

OrbPairId : 738839, Prediction : 9.373160
C[CH+:20][CH2:11][OH:10].C[CH+]CO

OrbPairId : 738763, Prediction : 13.874416

OPReactantPairId: 2133, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 1325, Prediction : 14.090787

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

OrbPairId : 1744249, Prediction : 14.715861

OPReactantPairId: 2761, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

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

OrbPairId : 2025, Prediction : 19.128213

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

OrbPairId : 3948354, Prediction : 19.747598
C[C:20](=[O:21])OC(=O)CCC(=O)Cl.CC(=O)OC(=O)CCC(=O)Cl.C[O-:10].C[O-]

OrbPairId : 3947638, Prediction : 20.288291

OPReactantPairId: 2831, ReactionConditionsId: 7

NumPos: 1, numNeg: 2

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

OrbPairId : 2103, Prediction : 18.513071

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

OrbPairId : 4033926, Prediction : 19.077299
CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.C[C:20](=[O:21])OC.CC(=O)OC

OrbPairId : 4031782, Prediction : 20.804310

OPReactantPairId: 2442, ReactionConditionsId: 1

NumPos: 1, numNeg: 7

Pos data
C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1.C[N:23]=[CH:22][CH:21]=[CH2:20].CN=CC=C

OrbPairId : 2469, Prediction : 5.090201

Neg data
C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 2776342, Prediction : 6.813698
[H:20][CH:21]=CC=NC.CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.CN=CC=C

OrbPairId : 2767268, Prediction : 5.192663
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.CN=C[CH:21]=[CH2:20].CN=CC=C

OrbPairId : 2766797, Prediction : 6.059202
[H:20][C:21](=NC)[CH:22]=[CH2:23].CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.CN=CC=C

OrbPairId : 2766373, Prediction : 5.493158
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.C[N:23]=[CH:22][CH:21]=[CH2:20].CN=CC=C

OrbPairId : 2765608, Prediction : 9.121908
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 2765497, Prediction : 9.759379
C[C:11](=[CH2:10])N1CCCC1.CC(=C)N1CCCC1.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 2698245, Prediction : 5.373958

OPReactantPairId: 1570, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][Br:21].C[C:10](=[CH:11]c1ccccc1)C.CC(=Cc1ccccc1)C.Br

OrbPairId : 719, Prediction : 21.530307

Neg data
[H:20][Br:21].C[C:11](=[CH:10]c1ccccc1)C.CC(=Cc1ccccc1)C.Br

OrbPairId : 309074, Prediction : 22.748539

OPReactantPairId: 2314, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
C[C:20](=[O:21])c1ccc(cc1)I.CC(=O)c1ccc(cc1)I.[CH2:10]=[C:11](c1ccc(cc1)I)[O-:12].C=C(c1ccc(cc1)I)[O-]

OrbPairId : 1525, Prediction : 15.248852

Neg data
[H:20][CH2:21][C:22](=[O:23])c1ccc(cc1)I.CC(=O)c1ccc(cc1)I.[CH2:10]=[C:11](c1ccc(cc1)I)[O-:12].C=C(c1ccc(cc1)I)[O-]

OrbPairId : 2902395, Prediction : 15.432696

OPReactantPairId: 2636, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].CC(=O)CCC=C=[N-:10].CC(=O)CCC=C=[N-].[OH3+]

OrbPairId : 1884, Prediction : 25.697094

Neg data
[H:20][OH2+:21].CC(=O)CC[CH:10]=[C:11]=[N-:12].CC(=O)CCC=C=[N-].[OH3+]

OrbPairId : 3441857, Prediction : 27.266844

OPReactantPairId: 3631, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC12CC[C:11](=[C:10]([C:20]1(CCC2=O)[OH:21])CCc3cccc(c3)OC)[O-:12].CC12CCC(=C(C1(CCC2=O)O)CCc3cccc(c3)OC)[O-]

OrbPairId : 3411, Prediction : 5.718250

Neg data
CC12CC[C:11](=[C:10](C1(CC[C:20]2=[O:21])O)CCc3cccc(c3)OC)[O-:12].CC12CCC(=C(C1(CCC2=O)O)CCc3cccc(c3)OC)[O-]

OrbPairId : 8207593, Prediction : 8.997346

OPReactantPairId: 2630, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data
C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1.[CH2:20]=[CH:21][C:22]#[N:23].C=CC#N

OrbPairId : 1879, Prediction : 1.094520

Neg data
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.[CH2:20]=[CH:21][C:22]#[N:23].C=CC#N

OrbPairId : 3478519, Prediction : 5.433199
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.[CH2:20]=[CH:21]C#N.C=CC#N

OrbPairId : 3477513, Prediction : 1.316514

OPReactantPairId: 2337, ReactionConditionsId: 1

NumPos: 1, numNeg: 6

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

OrbPairId : 2558, Prediction : 16.111679

Neg data
CC=CC(=O)C.CC=CC(=O)C.C[C:11](=[CH:10][CH:21]=[CH2:20])[O-:12].CC(=CC=C)[O-]

OrbPairId : 2428380, Prediction : 16.255754
[H:20][C:21](=CC(=O)C)C.CC=CC(=O)C.C[C:11](=[CH:10]C=C)[O-:12].CC(=CC=C)[O-]

OrbPairId : 2425649, Prediction : 17.435966
[H:20][CH2:21]C=CC(=O)C.CC=CC(=O)C.C[C:11](=[CH:10]C=C)[O-:12].CC(=CC=C)[O-]

OrbPairId : 2425555, Prediction : 16.515818
[H:20][CH2:21][C:22](=[O:23])C=CC.CC=CC(=O)C.C[C:11](=[CH:10]C=C)[O-:12].CC(=CC=C)[O-]

OrbPairId : 2424771, Prediction : 16.330769
C[CH:20]=[CH:21][C:22](=[O:23])C.CC=CC(=O)C.C[C:11](=[CH:10]C=C)[O-:12].CC(=CC=C)[O-]

OrbPairId : 2424538, Prediction : 18.444895
[H:20][CH2:21][CH:22]=[CH:23]C(=O)C.CC=CC(=O)C.C[C:11](=[CH:10]C=C)[O-:12].CC(=CC=C)[O-]

OrbPairId : 2423356, Prediction : 16.919813

OPReactantPairId: 1733, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 889, Prediction : 18.593287

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

OrbPairId : 1010424, Prediction : 18.635430

OPReactantPairId: 1922, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC(=O)[O:21][CH:20](O)[OH:10].CC(=O)OC(O)O

OrbPairId : 1091, Prediction : 6.267023

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

OrbPairId : 1166992, Prediction : 6.840905

OPReactantPairId: 2092, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 1280, Prediction : 24.780114

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

OrbPairId : 1537429, Prediction : 31.348905
C=C[C:20]#[NH+:21].C=CC#[NH+].[OH2:10].O

OrbPairId : 1537084, Prediction : 28.646615

OPReactantPairId: 2763, ReactionConditionsId: 1

NumPos: 2, numNeg: 3

Pos data
C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1.CC(=O)O[C:20](=[O:21])C=C.CC(=O)OC(=O)C=C

OrbPairId : 2367, Prediction : 11.585810
C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1.C[C:20](=[O:21])OC(=O)C=C.CC(=O)OC(=O)C=C

OrbPairId : 2366, Prediction : 16.329078

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

OrbPairId : 4107505, Prediction : 15.013589
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.C[C:20](=[O:21])OC(=O)C=C.CC(=O)OC(=O)C=C

OrbPairId : 4106528, Prediction : 18.845161
C[C:11](=[CH2:10])N1CCCC1.CC(=C)N1CCCC1.C[C:20](=[O:21])OC(=O)C=C.CC(=O)OC(=O)C=C

OrbPairId : 4038508, Prediction : 15.141366

OPReactantPairId: 2786, ReactionConditionsId: 7

NumPos: 1, numNeg: 2

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

OrbPairId : 2051, Prediction : 18.557111

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

OrbPairId : 3820233, Prediction : 19.077299
C[CH:20]=[O:21].CC=O.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 3818768, Prediction : 20.212627

OPReactantPairId: 2723, ReactionConditionsId: 7

NumPos: 1, numNeg: 3

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

OrbPairId : 1979, Prediction : 20.876843

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

OrbPairId : 3728169, Prediction : 25.915258
[H:20][CH:21]([C:22](=[O:23])C)Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.CC(=O)CBr

OrbPairId : 3727786, Prediction : 24.082026
CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.C[C:20](=[O:21])CBr.CC(=O)CBr

OrbPairId : 3727604, Prediction : 24.757444

OPReactantPairId: 2704, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1.[CH2:20]=[CH:21][CH:22]=[O:23].C=CC=O

OrbPairId : 2457, Prediction : 7.578832

Neg data
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.[CH2:20]=[CH:21][CH:22]=[O:23].C=CC=O

OrbPairId : 3747039, Prediction : 9.835799

OPReactantPairId: 2281, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1.CO[C:22](=[O:23])[CH:21]=[CH2:20].COC(=O)C=C

OrbPairId : 1491, Prediction : 2.549247

Neg data
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.CO[C:22](=[O:23])[CH:21]=[CH2:20].COC(=O)C=C

OrbPairId : 8880457, Prediction : 5.325367

OPReactantPairId: 2834, ReactionConditionsId: 7

NumPos: 1, numNeg: 1

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

OrbPairId : 2106, Prediction : 21.359382

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

OrbPairId : 3974395, Prediction : 21.588049

OPReactantPairId: 2672, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 1927, Prediction : 14.023278

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

OrbPairId : 3733035, Prediction : 14.100164

OPReactantPairId: 2839, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

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

OrbPairId : 2111, Prediction : 10.538244

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

OrbPairId : 3952515, Prediction : 22.156614
[H:20][O:21]C(=CBr)C.CC(=CBr)[OH:10].[OH3+].[OH3+]

OrbPairId : 3952417, Prediction : 11.472369
C[C:20](=[CH:21]Br)[OH:10].CC(=CBr)O.[OH3+].[OH3+]

OrbPairId : 3951365, Prediction : 13.560796

OPReactantPairId: 2974, ReactionConditionsId: 1

NumPos: 1, numNeg: 21

Pos data
[H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCC=C=[N-].CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.CC(=[N+]1CCCC1)CCC=C=[N-]

OrbPairId : 2293, Prediction : 15.894983

Neg data
[H:20][CH:21](CC=C=[N-])[C:22](=[N+:23]1CCCC1)C.CC(=C)N1CCCC1.CC(=C)N1CCCC1.CC(=[N+]1CCCC1)CC[CH:10]=[C:11]=[N-:12]

OrbPairId : 5391817, Prediction : 29.174760
[H:20][CH:21](C[CH:10]=[C:11]=[N-:12])[C:22](=[N+:23]1CCCC1)C.CC(=C)N1CCCC1.CC(=C)N1CCCC1.CC(=[N+]1CCCC1)CCC=C=[N-]

OrbPairId : 5391705, Prediction : 26.775855
[H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCC=C=[N-].CC(=C)N1CCCC1.CC(=C)N1CCCC1.CC(=[N+]1CCCC1)CC[CH:10]=[C:11]=[N-:12]

OrbPairId : 5391604, Prediction : 28.812018
[H:20][CH2:21][C:22](=[N+:23]1CCCC1)CC[CH:10]=[C:11]=[N-:12].CC(=C)N1CCCC1.CC(=C)N1CCCC1.CC(=[N+]1CCCC1)CCC=C=[N-]

OrbPairId : 5391495, Prediction : 26.982193
CC(=C)N1CCCC1.CC(=C)N1CCCC1.CC(=[N+]1CCCC1)CC[CH:10]=[C:11]=[N-:12].C[C:20](=[N+:21]1CCCC1)CCC=C=[N-]

OrbPairId : 5391397, Prediction : 23.459764
CC(=C)N1CCCC1.CC(=C)N1CCCC1.C[C:20](=[N+:21]1CCCC1)CC[CH:10]=[C:11]=[N-:12].CC(=[N+]1CCCC1)CCC=C=[N-]

OrbPairId : 5391299, Prediction : 23.009487
[H:20][CH:21](CC=C=[N-:10])C(=[N+]1CCCC1)C.CC(=C)N1CCCC1.CC(=C)N1CCCC1.CC(=[N+]1CCCC1)CCC=C=[N-]

OrbPairId : 5385536, Prediction : 18.629076
[H:20][CH2:21]C(=[N+]1CCCC1)CCC=C=[N-:10].CC(=C)N1CCCC1.CC(=C)N1CCCC1.CC(=[N+]1CCCC1)CCC=C=[N-]

OrbPairId : 5384817, Prediction : 19.160041
CC(=C)N1CCCC1.CC(=C)N1CCCC1.CC(=[N+]1CCCC1)CCC=C=[N-:10].C[C:21](=[N+]1CCCC1)[CH2:20]CC=C=[N-]

OrbPairId : 5381035, Prediction : 16.731579
[H:23][CH:22]1CCC[N+:21]1=[C:20](C)CCC=C=[N-:10].CC(=C)N1CCCC1.CC(=C)N1CCCC1.CC(=[N+]1CCCC1)CCC=C=[N-]

OrbPairId : 5377472, Prediction : 16.751113
[H:20][CH:21](CC=C=[N-])[C:22](=[N+:23]1CCCC1)C.CC(=C)N1CCCC1.CC(=C)N1CCCC1.CC(=[N+]1CCCC1)CCC=C=[N-:10]

OrbPairId : 5375468, Prediction : 30.531326
[H:20][CH:21](CC=C=[N-:10])[C:22](=[N+:23]1CCCC1)C.CC(=C)N1CCCC1.CC(=C)N1CCCC1.CC(=[N+]1CCCC1)CCC=C=[N-]

OrbPairId : 5375371, Prediction : 28.242514
[H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCC=C=[N-].CC(=C)N1CCCC1.CC(=C)N1CCCC1.CC(=[N+]1CCCC1)CCC=C=[N-:10]

OrbPairId : 5375288, Prediction : 29.034374
[H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCC=C=[N-:10].CC(=C)N1CCCC1.CC(=C)N1CCCC1.CC(=[N+]1CCCC1)CCC=C=[N-]

OrbPairId : 5375188, Prediction : 27.254029
CC(=C)N1CCCC1.CC(=C)N1CCCC1.CC(=[N+]1CCCC1)CCC=C=[N-:10].C[C:20](=[N+:21]1CCCC1)CCC=C=[N-]

OrbPairId : 5375107, Prediction : 22.943318
CC(=C)N1CCCC1.CC(=C)N1CCCC1.C[C:20](=[N+:21]1CCCC1)CCC=C=[N-:10].CC(=[N+]1CCCC1)CCC=C=[N-]

OrbPairId : 5375027, Prediction : 22.585918
[H:20][CH:21](CC=C=[N-])[C:22](=[N+]1CCCC1)[CH3:23].CC(=C)N1CCCC1.CC(=C)N1CCCC1.CC(=[N+]1CCCC1)CCC=C=[N-:10]

OrbPairId : 5374952, Prediction : 16.159506
CC(=C)N1CCCC1.CC(=C)N1CCCC1.CC(=[N+]1CCCC1)CCC=C=[N-:10].[CH3:20][C:21](=[N+]1CCCC1)CCC=C=[N-]

OrbPairId : 5374398, Prediction : 19.658425
CC(=C)N1CCCC1.CC(=C)N1CCCC1.[CH3:20][C:21](=[N+]1CCCC1)CCC=C=[N-:10].CC(=[N+]1CCCC1)CCC=C=[N-]

OrbPairId : 5374317, Prediction : 17.227168
[H:20][CH:21]=C(C)N1CCCC1.CC(=C)N1CCCC1.CC(=[N+]1CCCC1)CCC=C=[N-:10].CC(=[N+]1CCCC1)CCC=C=[N-]

OrbPairId : 5374004, Prediction : 20.125681
C[C:21](=[CH2:20])N1CCCC1.CC(=C)N1CCCC1.CC(=[N+]1CCCC1)CCC=C=[N-:10].CC(=[N+]1CCCC1)CCC=C=[N-]

OrbPairId : 5371527, Prediction : 20.035359

OPReactantPairId: 3255, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
[H:20][F:21].[CH2:10]=[CH:11]COc1ccccc1.C=CCOc1ccccc1.F

OrbPairId : 2989, Prediction : 4.732460

Neg data
[H:20][F:21].C=CC[O:12][c:11]1[cH:10]cccc1.C=CCOc1ccccc1.F

OrbPairId : 5482822, Prediction : 7.805701