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 : 0.947541

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

OrbPairId : 2937947, Prediction : 1.418384

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 : 6.503886

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 : 8.595807

OPReactantPairId: 3006, ReactionConditionsId: 6

NumPos: 1, numNeg: 6

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

OrbPairId : 2494, Prediction : 10.926053

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

OrbPairId : 5383860, Prediction : 14.086020
[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 : 11.317548
[H-].[H-:10].[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)NC.CNC(=O)CC(=O)Cc1ccccc1

OrbPairId : 5380521, Prediction : 11.765353
[H-].[H-:10].[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)NC.CNC(=O)CC(=O)Cc1ccccc1

OrbPairId : 5380443, Prediction : 17.636224
[H-].[H-:10].[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])NC.CNC(=O)CC(=O)Cc1ccccc1

OrbPairId : 5379661, Prediction : 17.643489
[H-].[H-:10].[H:20][N:21](C)[C:22](=[O:23])CC(=O)Cc1ccccc1.CNC(=O)CC(=O)Cc1ccccc1

OrbPairId : 5379592, Prediction : 10.943709

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 : 5.370588

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

OrbPairId : 595212, Prediction : 6.597965

OPReactantPairId: 2779, ReactionConditionsId: 3

NumPos: 1, numNeg: 4

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

OrbPairId : 2044, Prediction : 4.550501

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 : 5.366301
[H:20][CH:21](c1ccccn1)[C:22](=[O:23])C.CC(=O)Cc1ccccn1.[CH2-:10]c1ccccn1.[CH2-]c1ccccn1

OrbPairId : 4516046, Prediction : 6.115274
[H:20][CH2:21][C:22](=[O:23])Cc1ccccn1.CC(=O)Cc1ccccn1.[CH2-:10]c1ccccn1.[CH2-]c1ccccn1

OrbPairId : 4515952, Prediction : 4.677257
[H:20][CH:21](c1ccccn1)C(=O)C.CC(=O)Cc1ccccn1.[CH2-:10]c1ccccn1.[CH2-]c1ccccn1

OrbPairId : 4520125, Prediction : 4.924872

OPReactantPairId: 2844, ReactionConditionsId: 7

NumPos: 1, numNeg: 1

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

OrbPairId : 2119, Prediction : 7.175470

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

OrbPairId : 4078094, Prediction : 7.243574

OPReactantPairId: 3228, ReactionConditionsId: 1

NumPos: 1, numNeg: 6

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

OrbPairId : 2958, Prediction : -9.082380

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

OrbPairId : 5324400, Prediction : -8.165193
[H:20][O:21][NH2+]C(C)[O-].CC([NH2+]O)[O-:10].NO.NO

OrbPairId : 5324087, Prediction : -8.088693
[H:20][NH+:21](C(C)[O-])O.CC([NH2+]O)[O-:10].NO.NO

OrbPairId : 5324002, Prediction : -5.679486
[H:20][NH+:21](C(C)[O-:10])O.CC([NH2+]O)[O-].NO.NO

OrbPairId : 5323965, Prediction : -8.282785
[H:23][C:22](C)([NH+:21]([H:20])O)[O-].CC([NH2+]O)[O-:10].NO.NO

OrbPairId : 5322872, Prediction : -8.267176
[H:20][NH+:21](C(C)[O-])O.CC([NH2+]O)[O-].N[OH:10].NO

OrbPairId : 5339881, Prediction : -9.012814

OPReactantPairId: 2978, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 2333, Prediction : -6.868068

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

OrbPairId : 4318162, Prediction : -0.558595

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 : -8.841642

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 : -7.412785
[H:20][NH:21]C(=O)C=C.CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.C=CC(=O)N

OrbPairId : 2541262, Prediction : -5.562245
[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 : -3.171685
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.[CH2:20]=[CH:21][C:22](=[O:23])N.C=CC(=O)N

OrbPairId : 2540772, Prediction : -6.374614

OPReactantPairId: 2814, ReactionConditionsId: 7

NumPos: 1, numNeg: 1

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

OrbPairId : 2085, Prediction : 6.915376

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

OrbPairId : 3941337, Prediction : 7.201834

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 : 1.793459

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

OrbPairId : 1153438, Prediction : 2.127936

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 : 0.128081

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

OrbPairId : 3629077, Prediction : 1.812464

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 : 6.657356

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

OrbPairId : 541302, Prediction : 7.506522
[H:20][Br:21].C[C:11](=[CH:10]OC)C.CC(=COC)C.Br

OrbPairId : 523076, Prediction : 8.639781

OPReactantPairId: 3235, ReactionConditionsId: 1

NumPos: 1, numNeg: 9

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

OrbPairId : 2965, Prediction : -12.785692

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

OrbPairId : 5367738, Prediction : -12.705470
[H:20][N+:21](=CC)[OH:10].CC=[NH+]O.NO.NO

OrbPairId : 5352364, Prediction : -11.334543
CC=[NH+][OH:10].C[CH:20]=[NH+:21]O.NO.NO

OrbPairId : 5351323, Prediction : -11.098864
C[CH:20]=[NH+:21][OH:10].CC=[NH+]O.NO.NO

OrbPairId : 5351286, Prediction : -7.134007
[H:20][N+:21](=CC)O.CC=[NH+]O.N[OH:10].NO

OrbPairId : 5367406, Prediction : -6.173666
CC=[NH+:21][OH:20].CC=[NH+]O.N[OH:10].NO

OrbPairId : 5367200, Prediction : -8.594588
[H:20][CH2:21][CH:22]=[NH+:23]O.CC=[NH+]O.N[OH:10].NO

OrbPairId : 5366898, Prediction : -9.178087
C[CH:20]=[NH+:21]O.CC=[NH+]O.N[OH:10].NO

OrbPairId : 5366856, Prediction : -3.540142
C[CH:20]=[NH+:21]O.CC=[NH+]O.[NH2:10]O.NO

OrbPairId : 5363509, Prediction : -8.573596

OPReactantPairId: 1380, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 509, Prediction : 4.472209

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

OrbPairId : 5880, Prediction : 5.017376

OPReactantPairId: 2755, ReactionConditionsId: 7

NumPos: 1, numNeg: 5

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

OrbPairId : 2018, Prediction : 2.900572

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 : 3.269489
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 : 2.977819
[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 : 4.550911
[H:21][C:20](C)(C)[N-:10]C(C)C.Cc1ccncc1.Cc1ccncc1.CC(C)[N-]C(C)C

OrbPairId : 3698693, Prediction : 4.467742
Cc1ccncc1.Cc1ccncc1.[CH3:21][CH:20](C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 3698343, Prediction : 3.841695

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 : -7.270143

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 : -5.074725

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 : 7.435730

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 : 9.158738

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 : 7.408746

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 : 8.443889

OPReactantPairId: 2833, ReactionConditionsId: 7

NumPos: 1, numNeg: 1

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 : 5.827028

Neg data
[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 : 6.145847

OPReactantPairId: 2818, ReactionConditionsId: 7

NumPos: 1, numNeg: 1

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 : 5.850261

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 : 7.013568

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 : 3.526093

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

OrbPairId : 162474, Prediction : 6.163282

OPReactantPairId: 2735, ReactionConditionsId: 7

NumPos: 1, numNeg: 2

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 : 5.791517

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 : 6.705228
[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 : 7.302755

OPReactantPairId: 2442, ReactionConditionsId: 3

NumPos: 1, numNeg: 5

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 : -11.054004

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 : -9.592248
[H:20][C:21](=NC)[CH:22]=[CH2:23].CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.CN=CC=C

OrbPairId : 2766736, Prediction : -10.592134
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.C[N:23]=[CH:22][CH:21]=[CH2:20].CN=CC=C

OrbPairId : 2765942, Prediction : -7.743317
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 2765839, Prediction : -6.735843
C[C:11](=[CH2:10])N1CCCC1.CC(=C)N1CCCC1.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 2698241, Prediction : -11.017741

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 : -3.381210

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

OrbPairId : 1650849, Prediction : -0.279590
[CH:22]1=[CH:23]C([N-:10][CH:20]=[CH:21]1)N.C1=CC([N-]C=C1)N

OrbPairId : 1648432, Prediction : -3.234845

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 : -8.842316

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

OrbPairId : 5676155, Prediction : -7.488277

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 : -0.946733

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

OrbPairId : 871035, Prediction : 4.891812
CC[NH2:10].CCN.C=C[C:20]#[NH+:21].C=CC#[NH+]

OrbPairId : 870652, Prediction : 2.258828

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 : 2.718962

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

OrbPairId : 1094954, Prediction : 3.007109

OPReactantPairId: 1427, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 556, Prediction : 5.194994

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

OrbPairId : 136134, Prediction : 6.808144
[H:20][Br:21].C[O:12][CH:11]=[CH:10]c1ccccc1.COC=Cc1ccccc1.Br

OrbPairId : 111948, Prediction : 6.651940

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 : 7.179863

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

OrbPairId : 7358748, Prediction : 7.662568

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 : -8.644102

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

OrbPairId : 3743068, Prediction : -6.213928

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 : 3.125266

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 : 5.632541
CC[O-:10].CC[O-].CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br

OrbPairId : 1713347, Prediction : 6.505350
CC[O-:10].CC[O-].C[CH:20](C(=O)C)[Br:21].CC(C(=O)C)Br

OrbPairId : 1712706, Prediction : 5.718089

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 : -6.855894

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 : -3.512169
[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 : -1.298275
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.[CH2:20]=[CH:21][C:22](=[O:23])N.C=CC(=O)N

OrbPairId : 2535789, Prediction : -4.630116
[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 : -5.274409

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 : -6.874590

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 : -4.684999

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 : 2.784978

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

OrbPairId : 695254, Prediction : 3.468297

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 : -0.277517

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

OrbPairId : 7415196, Prediction : 1.263611
CCN.CCN.CC[NH2+:21][C:20](C)(C)[OH:10].CC[NH2+]C(C)(C)O

OrbPairId : 7366123, Prediction : 10.166965

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 : -7.102832

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 : -4.895041

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 : -3.567398
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 : 0.518966

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 : -0.705539
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 : 2.726818
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 : -0.739253

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 : 5.311101

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

OrbPairId : 94644, Prediction : 11.551704

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 : 12.302082

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

OrbPairId : 1322782, Prediction : 13.701510

OPReactantPairId: 3226, ReactionConditionsId: 1

NumPos: 1, numNeg: 5

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

OrbPairId : 2956, Prediction : -15.326299

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

OrbPairId : 5306106, Prediction : -13.477602
[H:20][NH:21]O.CC=O.CC=O.N[OH:10]

OrbPairId : 5306059, Prediction : -12.705470
[H:20][CH2:21][CH:22]=[O:23].CC=O.N[OH:10].NO

OrbPairId : 5305574, Prediction : -14.747093
C[CH:20]=[O:21].CC=O.N[OH:10].NO

OrbPairId : 5305521, Prediction : -8.495129
CC=[O:10].C[CH:20]=[O:21].NO.NO

OrbPairId : 5298912, Prediction : -14.044297

OPReactantPairId: 3256, ReactionConditionsId: 2

NumPos: 1, numNeg: 7

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

OrbPairId : 2990, Prediction : 0.571663

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

OrbPairId : 5651526, Prediction : 5.210064
C[CH+:20]COc1c[cH:13][cH:12][cH:11][cH:10]1.C[CH+]COc1ccccc1

OrbPairId : 5584011, Prediction : 5.196001
C[CH+:20]COc1c[cH:11][cH:10]cc1.C[CH+]COc1ccccc1

OrbPairId : 5576516, Prediction : 5.910337
C[CH+]CO[c:13]1[cH:12][cH:11][cH:10]cc1.C[CH+:20]COc1ccccc1

OrbPairId : 5509089, Prediction : 1.363849
C[CH+:20]CO[c:13]1[cH:12][cH:11][cH:10]cc1.C[CH+]COc1ccccc1

OrbPairId : 5509012, Prediction : 7.253783
C[CH+:20]CO[c:11]1[cH:10]cccc1.C[CH+]COc1ccccc1

OrbPairId : 5501307, Prediction : 9.502646
C[CH+:20]C[O:12][c:11]1[cH:10]cccc1.C[CH+]COc1ccccc1

OrbPairId : 5457002, Prediction : 5.242796

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 : 7.447482
[H:20][C:21]1(CCCC[CH:22]1[Br:23])Br.C1CCC(C(C1)Br)Br.[OH-:10].[OH-]

OrbPairId : 3238, Prediction : 9.159826

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

OrbPairId : 6507134, Prediction : 9.243688

OPReactantPairId: 2790, ReactionConditionsId: 7

NumPos: 1, numNeg: 1

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 : 5.319715

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 : 6.715618

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 : -1.068848

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 : -0.679010

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 : 6.975669

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

OrbPairId : 3440910, Prediction : 7.453173

OPReactantPairId: 1654, ReactionConditionsId: 1

NumPos: 1, numNeg: 4

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

OrbPairId : 807, Prediction : -3.094309

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 : -1.337525
CC1([CH2:11][CH2:10][CH+:20]C1(C)C)C.CC1(CC[CH+]C1(C)C)C

OrbPairId : 468970, Prediction : -3.091463
C[C:11]1([CH2:10]C[CH+:20]C1(C)C)C.CC1(CC[CH+]C1(C)C)C

OrbPairId : 444717, Prediction : -1.749826
C[C:10]1(CC[CH+:20][C:11]1(C)C)C.CC1(CC[CH+]C1(C)C)C

OrbPairId : 422860, Prediction : -1.227820

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 : 8.343523

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 : 9.276444
[H:20][CH:21]1CCCC([C:22]1=[O:23])CCC(=O)C.CC(=O)CCC1CCCCC1=O.[OH-:10].[OH-]

OrbPairId : 7110846, Prediction : 9.001598
[H:20][CH:21](CC1CCCCC1=O)[C:22](=[O:23])C.CC(=O)CCC1CCCCC1=O.[OH-:10].[OH-]

OrbPairId : 7106775, Prediction : 9.724327

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 : 2.399696

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 : 3.321623
[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 : 3.026476
[H:20][CH:21](CC1CCCCC1=O)[C:22](=[O:23])C.CC[O-:10].CC[O-].CC(=O)CCC1CCCCC1=O

OrbPairId : 7099402, Prediction : 3.836616

OPReactantPairId: 1605, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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 : -1.677737

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 : 3.197371

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 : 3.670112

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

OrbPairId : 370708, Prediction : 4.843829

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 : -5.363055

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

OrbPairId : 1167512, Prediction : -4.748938

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 : -2.882743

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 : -1.660229
C[C:10]1(CCC[CH+:20][C:11]1(C)C)C.CC1(CCC[CH+]C1(C)C)C

OrbPairId : 40245, Prediction : -1.563252

OPReactantPairId: 2846, ReactionConditionsId: 7

NumPos: 1, numNeg: 3

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

OrbPairId : 2121, Prediction : 2.723233

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 : 4.273309
[H:21][C:20](C)(C)[N-:10]C(C)C.Cc1ccccn1.Cc1ccccn1.CC(C)[N-]C(C)C

OrbPairId : 4358953, Prediction : 4.467742
Cc1ccccn1.Cc1ccccn1.[CH3:21][CH:20](C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 4358351, Prediction : 3.841695

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 : 5.017616

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 : 5.474351
[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 : 8.107703
CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 3038932, Prediction : 8.163903
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 : 8.054864

OPReactantPairId: 1566, ReactionConditionsId: 1

NumPos: 2, numNeg: 5

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 : 0.234214
CN(C)[c:13]1[cH:12][cH:11][cH:10]cc1Br.CN(C)c1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 714, Prediction : 1.978142

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 : 0.754888
CN(C)c1[cH:10][cH:11]ccc1Br.CN(C)c1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 558377, Prediction : 1.748517
CN(C)c1[cH:11][cH:10]ccc1Br.CN(C)c1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 520619, Prediction : 0.462276
CN(C)c1cc[cH:11][cH:10]c1Br.CN(C)c1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 424737, Prediction : 0.464840
C[N:10](C)c1ccccc1Br.CN(C)c1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 286018, Prediction : 0.961226

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 : 9.802560

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

OrbPairId : 2065697, Prediction : 10.118284

OPReactantPairId: 2835, ReactionConditionsId: 7

NumPos: 1, numNeg: 8

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 : 0.036525

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 : 1.787988
[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 : 2.419269
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 : 1.923814
[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 : 4.467742
[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 : 3.841695
[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 : 0.766822
[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 : 3.114947
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 : 3.318351

OPReactantPairId: 2784, ReactionConditionsId: 7

NumPos: 1, numNeg: 5

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 : 2.552668

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 : 9.300466
[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 : 4.467742
[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 : 3.841695
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 : 4.489627
CC(C)[N-]C(C)C.CC(C)[N-]C(C)C.C(C[O-:10])[CH2:20][Br:21].C(C[O-])CBr

OrbPairId : 3774280, Prediction : 3.412129

OPReactantPairId: 3220, ReactionConditionsId: 1

NumPos: 1, numNeg: 4

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

OrbPairId : 2949, Prediction : -15.061165

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

OrbPairId : 5298096, Prediction : -13.477602
[H:20][NH:21]O.CC(=O)C.CC(=O)C.N[OH:10]

OrbPairId : 5298057, Prediction : -12.705470
[H:20][CH2:21][C:22](=[O:23])C.CC(=O)C.N[OH:10].NO

OrbPairId : 5297488, Prediction : -14.533195
C[C:20](=[O:21])C.CC(=O)C.N[OH:10].NO

OrbPairId : 5297456, Prediction : -8.343201

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 : 2.206054

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

OrbPairId : 4589651, Prediction : 3.642223

OPReactantPairId: 3225, ReactionConditionsId: 1

NumPos: 1, numNeg: 12

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

OrbPairId : 2955, Prediction : -13.636033

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

OrbPairId : 5332306, Prediction : -13.477602
[H:20][NH:21]O.CC(=[NH+]O)C.CC(=[NH+]O)C.N[OH:10]

OrbPairId : 5332275, Prediction : -12.705470
[H:20][O:21][NH+]=C(C)C.CC(=[NH+]O)C.N[OH:10].NO

OrbPairId : 5331938, Prediction : -13.403743
[H:20][N+:21](=C(C)C)O.CC(=[NH+]O)C.N[OH:10].NO

OrbPairId : 5331899, Prediction : -6.924911
CC(=[NH+:21][OH:20])C.CC(=[NH+]O)C.N[OH:10].NO

OrbPairId : 5331568, Prediction : -8.584423
[H:20][CH2:21][C:22](=[NH+:23]O)C.CC(=[NH+]O)C.N[OH:10].NO

OrbPairId : 5331275, Prediction : -9.038142
C[C:20](=[NH+:21]O)C.CC(=[NH+]O)C.N[OH:10].NO

OrbPairId : 5331228, Prediction : -3.897873
C[C:20](=[NH+:21]O)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 5327379, Prediction : -9.384135
[H:20][N+:21](=C(C)C)[OH:10].CC(=[NH+]O)C.NO.NO

OrbPairId : 5311060, Prediction : -11.929669
[H:20][CH2:21][C:22](=[NH+:23][OH:10])C.CC(=[NH+]O)C.NO.NO

OrbPairId : 5310053, Prediction : -13.253735
CC(=[NH+][OH:10])C.C[C:20](=[NH+:21]O)C.NO.NO

OrbPairId : 5310005, Prediction : -11.932000
C[C:20](=[NH+:21][OH:10])C.CC(=[NH+]O)C.NO.NO

OrbPairId : 5309960, Prediction : -7.579507

OPReactantPairId: 3134, ReactionConditionsId: 3

NumPos: 1, numNeg: 33

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 : -4.253545

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 : 4.358818
[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 : 5.131305
[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 : 1.622038
[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 : 1.267591
[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 : 0.924849
[H:20][CH2:21]C(=O)ON=CC(CO)O.CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 4871471, Prediction : -2.907810
[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 : 1.140725
[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 : -1.947362
[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 : -1.343614
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 : 1.245709
[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 : -0.738325
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 : -0.745859
[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 : 0.271073
[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 : -0.198013
[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 : -2.484961
[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 : -0.977257
[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 : -3.513925
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 : 0.780878
[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 : -1.631894
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 : -1.874348
[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 : -1.431084
[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 : -2.130499
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 : -1.092090
[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 : -1.981334
[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 : 4.276921
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 : 2.656210
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 : -2.116680
[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 : 1.602717
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 : 3.840421
[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 : -1.751743
CC(=O)[O-:10].C[C:20](=[O:21])[O-].CC(=O)ON=CC(CO)O.CC(=O)ON=CC(CO)O

OrbPairId : 4868524, Prediction : -2.988252
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 : 4.364520
[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 : 1.654738

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 : -0.450536

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

OrbPairId : 2939267, Prediction : -0.171475

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 : 7.354829

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 : 7.762564

OPReactantPairId: 2147, ReactionConditionsId: 3

NumPos: 1, numNeg: 4

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 : 1.547006

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 : 4.240068
CC[O-:10].CC[O-].CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br

OrbPairId : 1713845, Prediction : 5.529465
[H:20][CH2:21][CH:22](C(=O)C)[Br:23].CC[O-:10].CC[O-].CC(C(=O)C)Br

OrbPairId : 1713281, Prediction : 1.646942
CC[O-:10].CC[O-].C[CH:20](C(=O)C)[Br:21].CC(C(=O)C)Br

OrbPairId : 1713188, Prediction : 4.992463

OPReactantPairId: 2630, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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 : -8.775908

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

OrbPairId : 3470960, Prediction : -5.640581

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 : -9.088907

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 : -6.640451

OPReactantPairId: 2802, ReactionConditionsId: 7

NumPos: 1, numNeg: 1

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 : 5.141530

Neg data
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 : 6.051156

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 : -8.860305

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 : -6.428461

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 : -9.256364

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 : -6.820652

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 : 7.677407

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 : 8.712157

OPReactantPairId: 3221, ReactionConditionsId: 1

NumPos: 1, numNeg: 29

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

OrbPairId : 2951, Prediction : -15.060259

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

OrbPairId : 5332408, Prediction : -13.477602
[H:20][NH:21]O.CC(C)([NH2+]O)[O-].CC(C)([NH2+]O)[O-].N[OH:10]

OrbPairId : 5332378, Prediction : -12.705470
[H:20][O:21][NH2+]C(C)(C)[O-].CC(C)([NH2+]O)[O-].N[OH:10].NO

OrbPairId : 5332038, Prediction : -13.393182
[H:20][NH+:21](C(C)(C)[O-])O.CC(C)([NH2+]O)[O-].N[OH:10].NO

OrbPairId : 5331999, Prediction : -9.016488
CC(C)([NH2+:21][OH:20])[O-].CC(C)([NH2+]O)[O-].N[OH:10].NO

OrbPairId : 5331740, Prediction : -14.279894
CC(C)([NH2+]O)[O-:10].CC(C)([NH2+:21][OH:20])[O-].NO.NO

OrbPairId : 5315035, Prediction : -8.798118
CC(C)([NH2+:21][OH:20])[O-:10].CC(C)([NH2+]O)[O-].NO.NO

OrbPairId : 5314997, Prediction : -11.029779
[H:21][NH+:20](C(C)(C)[O-:10])O.CC(C)([NH2+]O)[O-].NO.NO

OrbPairId : 5314826, Prediction : -15.023095
CC(C)([NH2+]O)[O-:10].CC(C)([NH2+:20][OH:21])[O-].NO.NO

OrbPairId : 5314779, Prediction : -14.870631
CC(C)([NH2+:20][OH:21])[O-:10].CC(C)([NH2+]O)[O-].NO.NO

OrbPairId : 5314743, Prediction : -11.137973
CC(C)([NH2+]O)[O-:10].C[C:21](C)([NH2+:20]O)[O-].NO.NO

OrbPairId : 5314607, Prediction : -13.078469
C[C:21](C)([NH2+:20]O)[O-:10].CC(C)([NH2+]O)[O-].NO.NO

OrbPairId : 5314570, Prediction : -11.848854
[H:20][NH+:21]([C:22]([CH3:23])(C)[O-])O.CC(C)([NH2+]O)[O-:10].NO.NO

OrbPairId : 5313886, Prediction : -9.193459
[H:20][NH+:21]([C:22]([CH3:23])(C)[O-:10])O.CC(C)([NH2+]O)[O-].NO.NO

OrbPairId : 5313833, Prediction : -12.141608
[H:20][NH+:21](C(C)(C)[O-])O.CC(C)([NH2+][OH:10])[O-].NO.NO

OrbPairId : 5310819, Prediction : -13.022322
[H:20][NH+:21](C(C)(C)[O-])[OH:10].CC(C)([NH2+]O)[O-].NO.NO

OrbPairId : 5310776, Prediction : -10.322055
CC(C)([NH2+][OH:10])[O-].CC(C)([NH2+:20][OH:21])[O-].NO.NO

OrbPairId : 5310204, Prediction : -12.418957
CC(C)([NH2+][OH:10])[O-].C[C:21](C)([NH2+:20]O)[O-].NO.NO

OrbPairId : 5310087, Prediction : -12.486141
C[C:21](C)([NH2+:20][OH:10])[O-].CC(C)([NH2+]O)[O-].NO.NO

OrbPairId : 5310045, Prediction : -13.281225
[H:20][O:21]N.CC(C)([NH2+]O)[O-:10].CC(C)([NH2+]O)[O-].NO

OrbPairId : 5315793, Prediction : -7.194868
[H:20][NH:21]O.CC(C)([NH2+]O)[O-:10].CC(C)([NH2+]O)[O-].NO

OrbPairId : 5315764, Prediction : -8.688560
CC(C)([NH2+]O)[O-:10].CC(C)([NH2+]O)[O-].[NH2:21][OH:20].NO

OrbPairId : 5315644, Prediction : -13.087047
[H:23][NH:22][O:21][H:20].CC(C)([NH2+]O)[O-:10].CC(C)([NH2+]O)[O-].NO

OrbPairId : 5315602, Prediction : -9.612368
[H:21][NH:20]O.CC(C)([NH2+]O)[O-:10].CC(C)([NH2+]O)[O-].NO

OrbPairId : 5315559, Prediction : -14.490217
CC(C)([NH2+]O)[O-:10].CC(C)([NH2+]O)[O-].[NH2:20][OH:21].NO

OrbPairId : 5315522, Prediction : -11.961110
[H:20][O:21][NH2+]C(C)(C)[O-].CC(C)([NH2+]O)[O-:10].NO.NO

OrbPairId : 5315483, Prediction : -6.995991
[H:20][O:21][NH2+]C(C)(C)[O-:10].CC(C)([NH2+]O)[O-].NO.NO

OrbPairId : 5315448, Prediction : -9.589824
[H:20][NH+:21](C(C)(C)[O-])O.CC(C)([NH2+]O)[O-:10].NO.NO

OrbPairId : 5315412, Prediction : -3.956156
[H:20][NH+:21](C(C)(C)[O-:10])O.CC(C)([NH2+]O)[O-].NO.NO

OrbPairId : 5315384, Prediction : -6.810734

OPReactantPairId: 2337, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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 : -1.324346

Neg data
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 : 0.552476

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 : 10.063257

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 : 11.098822

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 : 5.277146

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

OrbPairId : 211708, Prediction : 6.763809

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 : 7.877477

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

OrbPairId : 3280757, Prediction : 8.379583

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 : 6.479318

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 : 11.256140

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 : -2.457099

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

OrbPairId : 339428, Prediction : -0.750002

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 : -2.451604

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

OrbPairId : 850091, Prediction : 3.549897
CC[OH:10].CCO.C=C[C:20]#[NH+:21].C=CC#[NH+]

OrbPairId : 849705, Prediction : 0.583072

OPReactantPairId: 2972, ReactionConditionsId: 1

NumPos: 1, numNeg: 8

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

OrbPairId : 2282, Prediction : -2.471215

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

OrbPairId : 4620306, Prediction : -1.434255
C[CH+:20]C(C)c1ccc[cH:10][cH:11]1.C[CH+]C(C)c1ccccc1

OrbPairId : 4583044, Prediction : -2.240329
C[CH+:20]C(C)c1c[cH:13][cH:12][cH:11][cH:10]1.C[CH+]C(C)c1ccccc1

OrbPairId : 4537306, Prediction : -0.587779
C[CH+:20]C(C)[c:11]1[cH:10]cccc1.C[CH+]C(C)c1ccccc1

OrbPairId : 4436673, Prediction : 6.066984
C[CH+]C(C)[c:12]1[cH:13]cc[cH:10][cH:11]1.C[CH+:20]C(C)c1ccccc1

OrbPairId : 4426988, Prediction : -1.013621
C[CH+:20]C(C)c1c[cH:11][cH:10]cc1.C[CH+]C(C)c1ccccc1

OrbPairId : 4528405, Prediction : 1.016280
C[CH+]C(C)[c:13]1[cH:12][cH:11][cH:10]cc1.C[CH+:20]C(C)c1ccccc1

OrbPairId : 4446438, Prediction : -1.907816
C[CH+:20]C(C)[c:13]1[cH:12][cH:11][cH:10]cc1.C[CH+]C(C)c1ccccc1

OrbPairId : 4446363, Prediction : 3.634567

OPReactantPairId: 2531, ReactionConditionsId: 1

NumPos: 1, numNeg: 5

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 : 6.202180

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 : 3031936, Prediction : 7.145714
[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 : 9.594218
CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 3031761, Prediction : 9.188554
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 : 8.873082
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 : 6.725278

OPReactantPairId: 2836, ReactionConditionsId: 7

NumPos: 1, numNeg: 1

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 : 5.099536

Neg data
[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 : 6.636617

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 : -2.315077
[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 : -1.063603

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 : -0.954147
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 : -0.236525

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 : -6.786200

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 : -4.575465

OPReactantPairId: 1797, ReactionConditionsId: 1

NumPos: 1, numNeg: 15

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

OrbPairId : 958, Prediction : -5.703998

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

OrbPairId : 744769, Prediction : -4.988860
[H:20][C+:21](C)CO.C[CH+]C[OH:10]

OrbPairId : 744593, Prediction : -2.374046
[H:20][C+:21](C)C[OH:10].C[CH+]CO

OrbPairId : 744535, Prediction : -0.013571
C[CH+]C[OH:10].C[CH+][CH2:20][OH:21]

OrbPairId : 743810, Prediction : -4.986149
C[CH+]C[OH:10].C[CH+:21][CH2:20]O

OrbPairId : 743689, Prediction : -4.202327
C[CH+:21][CH2:20][OH:10].C[CH+]CO

OrbPairId : 743625, Prediction : 4.840926
[H:20][CH:21]([CH+:22]C)O.C[CH+]C[OH:10]

OrbPairId : 743575, Prediction : 1.372059
[H:20][CH:21]([CH+:22]C)[OH:10].C[CH+]CO

OrbPairId : 743500, Prediction : 2.268751
[H:20][CH2:21][CH+:22]CO.C[CH+]C[OH:10]

OrbPairId : 743442, Prediction : -2.154955
[H:20][CH2:21][CH+:22]C[OH:10].C[CH+]CO

OrbPairId : 743371, Prediction : 0.144336
C[CH+]C[OH:10].C[CH+:20]CO

OrbPairId : 743307, Prediction : 4.572363
C[CH+:20]C[OH:10].C[CH+]CO

OrbPairId : 743249, Prediction : 7.963829
[CH3:20][CH+:21]C[OH:10].C[CH+]CO

OrbPairId : 742313, Prediction : -5.368457
C[CH+][CH2:11][OH:10].C[CH+:20]CO

OrbPairId : 738839, Prediction : -3.131028
C[CH+:20][CH2:11][OH:10].C[CH+]CO

OrbPairId : 738763, Prediction : 0.550088

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 : 0.940339

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

OrbPairId : 1744249, Prediction : 1.488849

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 : 5.611395

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 : 6.361300
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 : 6.839139

OPReactantPairId: 2831, ReactionConditionsId: 7

NumPos: 1, numNeg: 1

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 : 5.241002

Neg data
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 : 6.286902

OPReactantPairId: 2442, ReactionConditionsId: 1

NumPos: 1, numNeg: 5

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 : -8.997908

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 : -7.474034
[H:20][C:21](=NC)[CH:22]=[CH2:23].CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.CN=CC=C

OrbPairId : 2766373, Prediction : -8.515698
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.C[N:23]=[CH:22][CH:21]=[CH2:20].CN=CC=C

OrbPairId : 2765608, Prediction : -5.891067
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 2765497, Prediction : -4.833405
C[C:11](=[CH2:10])N1CCCC1.CC(=C)N1CCCC1.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 2698245, Prediction : -8.880551

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 : 5.455116

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

OrbPairId : 309074, Prediction : 6.840043

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 : 2.163185

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 : 2.321210

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 : 10.236757

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

OrbPairId : 3441857, Prediction : 11.662305

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 : -5.899682

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 : -4.297255

OPReactantPairId: 2630, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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 : -10.833869

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

OrbPairId : 3478519, Prediction : -7.493783

OPReactantPairId: 1700, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 854, Prediction : 11.632706

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

OrbPairId : 625820, Prediction : 12.105473

OPReactantPairId: 2337, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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 : 0.269110

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 : 2425649, Prediction : 0.493871
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 : 1.961193

OPReactantPairId: 1733, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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 : 3.519122

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

OrbPairId : 1011329, Prediction : 3.730720
CC[NH2:10].CCN.C[C:20](=[O:21])OC(=O)CCC(=O)Cl.CC(=O)OC(=O)CCC(=O)Cl

OrbPairId : 1010424, Prediction : 4.183694

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 : -6.081055

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

OrbPairId : 1166992, Prediction : -5.447153

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 : 7.459628

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

OrbPairId : 1537429, Prediction : 13.949944
C=C[C:20]#[NH+:21].C=CC#[NH+].[OH2:10].O

OrbPairId : 1537084, Prediction : 10.444138

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 : -1.681827
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 : 2.242763

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 : 0.822148
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 : 4.093972
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 : 1.258880

OPReactantPairId: 2786, ReactionConditionsId: 7

NumPos: 1, numNeg: 1

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 : 5.209603

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

OrbPairId : 3818768, Prediction : 5.665385

OPReactantPairId: 2723, ReactionConditionsId: 7

NumPos: 1, numNeg: 4

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 : 6.516152

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 : 10.465343
[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 : 9.091909
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 : 9.788082
C[CH:11](C)[N-:10]C(C)C.CC(C)[N-]C(C)C.CC(=O)[CH2:20][Br:21].CC(=O)CBr

OrbPairId : 3720285, Prediction : 6.724382

OPReactantPairId: 1584, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 732, Prediction : 0.791423

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

OrbPairId : 245246, Prediction : 1.423670

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 : -6.659670

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

OrbPairId : 3747039, Prediction : -4.472927

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 : -8.765948

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 : -6.314551

OPReactantPairId: 2672, 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[NH2:10].CN

OrbPairId : 1927, Prediction : 1.411117

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

OrbPairId : 3733895, Prediction : 1.706472
C[C:20](=[O:21])OC(=O)CCC(=O)Cl.CC(=O)OC(=O)CCC(=O)Cl.C[NH2:10].CN

OrbPairId : 3733035, Prediction : 2.143004

OPReactantPairId: 2839, ReactionConditionsId: 1

NumPos: 1, numNeg: 4

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

OrbPairId : 2111, Prediction : -3.508833

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

OrbPairId : 3952515, Prediction : 6.032960
[H:20][O:21]C(=CBr)C.CC(=CBr)[OH:10].[OH3+].[OH3+]

OrbPairId : 3952417, Prediction : -3.427337
[H:20][O:21][C:22](=[CH:23]Br)C.CC(=CBr)[OH:10].[OH3+].[OH3+]

OrbPairId : 3951605, Prediction : -2.794412
C[C:20](=[CH:21]Br)[OH:10].CC(=CBr)O.[OH3+].[OH3+]

OrbPairId : 3951365, Prediction : -1.682026

OPReactantPairId: 2974, ReactionConditionsId: 1

NumPos: 1, numNeg: 20

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 : 0.973921

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 : 11.989002
[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 : 9.534771
[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 : 12.037965
[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 : 10.018267
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 : 7.559675
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 : 6.658105
[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 : 1.718467
[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 : 2.589746
[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 : 1.878482
CC(=C)N1CCCC1.CC(=C)N1CCCC1.CC(=[N+]1CCCC1)CCC=[C:11]=[N-:10].C[C:20](=[N+:21]1CCCC1)CCC=C=[N-]

OrbPairId : 5359748, Prediction : 1.688432
[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 : 12.434215
[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 : 9.861248
[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 : 11.759310
[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 : 9.633919
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 : 6.447856
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 : 5.558814
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 : 3.302946
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 : 1.091655
[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 : 2.877750
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 : 2.632963

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 : -9.306239

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

OrbPairId : 5482822, Prediction : -7.502047