OPReactantPairId: 3042, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

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

OrbPairId : 2551, Prediction : 6.570717

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

OrbPairId : 4618478, Prediction : 11.496635

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 : 5.686543

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

OrbPairId : 2937947, Prediction : 6.246838

OPReactantPairId: 2619, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 1866, Prediction : 11.932568

Neg data
[H:20][OH2+:21].CC[N:10](CC)C(C)(C#CC)O.CCN(CC)C(C)(C#CC)O.[OH3+]

OrbPairId : 3314639, Prediction : 12.689214

OPReactantPairId: 1939, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data
CC[OH:10].CCO.CC1CCCC[C+:20]1C.CC1CCCC[C+]1C

OrbPairId : 1110, Prediction : 10.861205
[H:20][C:21]1(CCCC[C+:22]1C)C.CC[OH:10].CCO.CC1CCCC[C+]1C

OrbPairId : 1107, Prediction : 11.448565

Neg data
[H:10][C:11]1(CCCC[C+:20]1C)C.CCO.CCO.CC1CCCC[C+]1C

OrbPairId : 1223148, Prediction : 11.397630

OPReactantPairId: 2595, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

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

OrbPairId : 1841, Prediction : 9.713727

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

OrbPairId : 3168050, Prediction : 10.559086
[H:20][CH:21](CO)[CH:22]=[O:23].[C-:10]#N.[C-]#N.C(CO)C=O

OrbPairId : 3167776, Prediction : 13.426123

OPReactantPairId: 3133, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
c1ccc2c(c1)-c3ccccc3C2CO[C:20](C#CCO)([O-:10])[O:21]N4C(=O)CCC4=O.c1ccc2c(c1)-c3ccccc3C2COC(C#CCO)([O-])ON4C(=O)CCC4=O

OrbPairId : 2665, Prediction : 23.566943

Neg data
c1ccc2c(c1)-c3ccccc3C2C[O:21][C:20](C#CCO)([O-:10])ON4C(=O)CCC4=O.c1ccc2c(c1)-c3ccccc3C2COC(C#CCO)([O-])ON4C(=O)CCC4=O

OrbPairId : 7384034, Prediction : 24.262665

OPReactantPairId: 2440, ReactionConditionsId: 6

NumPos: 2, numNeg: 3

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

OrbPairId : 1667, Prediction : 9.702405
[H:20][CH:21]1CCC([CH:22]1[Br:23])(C)Br.CC1(CCCC1Br)Br.[NH2-:10].[NH2-]

OrbPairId : 1669, Prediction : 9.488354

Neg data
CC1(CCC[CH:20]1[Br:21])Br.CC1(CCCC1Br)Br.[NH2-:10].[NH2-]

OrbPairId : 2821688, Prediction : 10.374278
[H:20][CH2:21][C:22]1(CCCC1Br)[Br:23].CC1(CCCC1Br)Br.[NH2-:10].[NH2-]

OrbPairId : 2819824, Prediction : 9.678789
C[C:20]1(CCCC1Br)[Br:21].CC1(CCCC1Br)Br.[NH2-:10].[NH2-]

OrbPairId : 2819730, Prediction : 10.596294

OPReactantPairId: 3080, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

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

OrbPairId : 2602, Prediction : 7.208713

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

OrbPairId : 4689399, Prediction : 15.150677

OPReactantPairId: 2089, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
[H:20][CH2:21][C:22](=[O:23])Cl.CC(=O)Cl.[NH2-:10].[NH2-]

OrbPairId : 1277, Prediction : 11.220378

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

OrbPairId : 1513061, Prediction : 15.885889

OPReactantPairId: 1794, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC[OH:10].CCO.C1[CH2:20][OH+:21]1.C1C[OH+]1

OrbPairId : 955, Prediction : 7.458373

Neg data
[H:20][O+:21]1CC1.CC[OH:10].CCO.C1C[OH+]1

OrbPairId : 739603, Prediction : 9.151243

OPReactantPairId: 1636, ReactionConditionsId: 1

NumPos: 1, numNeg: 5

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

OrbPairId : 788, Prediction : 0.883956

Neg data
[H:20][N+:21](=C[CH:11]=[CH2:10])C.CCO.CCO.C[NH+]=CC=C

OrbPairId : 469895, Prediction : 0.970092
CCO.CCO.C[NH+:21]=[CH:20][CH:11]=[CH2:10].C[NH+]=CC=C

OrbPairId : 468094, Prediction : 4.633745
[H:20][N+:21](=CC=C)C.CC[OH:10].CCO.C[NH+]=CC=C

OrbPairId : 391202, Prediction : 6.931994
[H:20][C:21](=C)[CH:22]=[NH+:23]C.CC[OH:10].CCO.C[NH+]=CC=C

OrbPairId : 390168, Prediction : 4.106184
CC[OH:10].CCO.C[NH+:21]=[CH:20]C=C.C[NH+]=CC=C

OrbPairId : 390046, Prediction : 4.974034

OPReactantPairId: 2033, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
C1CC[C:20]2=[NH+:21]CCCC2C1.C1CCC2=[NH+]CCCC2C1.[OH2:10].O

OrbPairId : 1215, Prediction : 14.734342

Neg data
[H:20][N+:21]1=C2CCCCC2CCC1.C1CCC2=[NH+]CCCC2C1.[OH2:10].O

OrbPairId : 2139945, Prediction : 15.792575

OPReactantPairId: 3087, ReactionConditionsId: 6

NumPos: 1, numNeg: 7

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

OrbPairId : 2612, Prediction : -3.453308

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

OrbPairId : 4735884, Prediction : -0.523330
[H-].[H-:10].[H:20][N:21](C)[C:22](=[O:23])C.CC(=O)NC

OrbPairId : 4735840, Prediction : -0.852725
[H-].[H-:10].[H:20][CH2:21][C:22](=[O:23])NC.CC(=O)NC

OrbPairId : 4735796, Prediction : 7.544895
[H-].[H-:10].C[C:20](=[O:21])NC.CC(=O)NC

OrbPairId : 4735748, Prediction : 10.009429
[H-].[H-:10].[H:21][CH2:20]C(=O)NC.CC(=O)NC

OrbPairId : 4735609, Prediction : 2.422003
[H-].[H-:10].[CH3:20][C:21](=O)NC.CC(=O)NC

OrbPairId : 4735575, Prediction : 4.111963
[H-].[H-:10].[H:20][CH2:21]C(=O)NC.CC(=O)NC

OrbPairId : 4736356, Prediction : 3.469985

OPReactantPairId: 1761, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
C1[CH:20]([OH+:21]1)CCO.C1C([OH+]1)CCO.C1C(O1)CC[OH:10].C1C(O1)CCO

OrbPairId : 920, Prediction : 8.183686

Neg data
[H:20][O+:21]1CC1CCO.C1C([OH+]1)CCO.C1C(O1)CC[OH:10].C1C(O1)CCO

OrbPairId : 1158319, Prediction : 9.236411
[H:20][O+:21]1CC1CCO.C1C([OH+]1)CCO.C1C([O:10]1)CCO.C1C(O1)CCO

OrbPairId : 1048758, Prediction : 10.021120

OPReactantPairId: 2450, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
[H:20][CH:21](C)C#N.CCC#N.[NH2-:10].[NH2-]

OrbPairId : 1679, Prediction : 8.287147

Neg data
[H:20][CH:21](C)[C:22]#[N:23].CCC#N.[NH2-:10].[NH2-]

OrbPairId : 2627209, Prediction : 10.320871

OPReactantPairId: 2437, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
[H:20][C:21](C)([CH:22](C)[Br:23])Br.CC(C(C)Br)Br.[NH2-:10].[NH2-]

OrbPairId : 1664, Prediction : 11.563044

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

OrbPairId : 2572992, Prediction : 12.566508

OPReactantPairId: 3013, ReactionConditionsId: 6

NumPos: 2, numNeg: 1

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

OrbPairId : 2510, Prediction : 9.590958
[H-].[H-:10].[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CN(C)C(=O)CC(=O)Cc1ccccc1

OrbPairId : 2508, Prediction : 9.584471

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

OrbPairId : 5459765, Prediction : 9.917809

OPReactantPairId: 1884, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 1051, Prediction : 1.289671

Neg data
CC[NH2:10].CCN.[CH2:20]=[CH:21][C:22](=[O:23])O.C=CC(=O)O

OrbPairId : 991632, Prediction : 2.084373

OPReactantPairId: 1442, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 572, Prediction : 6.278963

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

OrbPairId : 22395, Prediction : 6.785944

OPReactantPairId: 3075, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

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

OrbPairId : 2594, Prediction : 4.581010

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

OrbPairId : 4698618, Prediction : 7.114591

OPReactantPairId: 3091, ReactionConditionsId: 6

NumPos: 1, numNeg: 3

Pos data
[H-].[H-:10].[H:20][O:21]CBr.C(O)Br

OrbPairId : 2616, Prediction : 8.283000

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

OrbPairId : 4719135, Prediction : 8.675579
[H-].[H-:10].[CH2:20](O)[Br:21].C(O)Br

OrbPairId : 4718885, Prediction : 14.304951
[H-].[H-].[CH2:20]([OH:10])[Br:21].C(O)Br

OrbPairId : 4715983, Prediction : 11.235072

OPReactantPairId: 1711, ReactionConditionsId: 1

NumPos: 2, numNeg: 12

Pos data
[H:20][CH:21]([C+:22](C)C)O.CC(=C)C[OH:10].CC(=C)CO.C[C+](C)CO

OrbPairId : 865, Prediction : 6.356031
CC(=C)C[OH:10].CC(=C)CO.C[C+:20](C)CO.C[C+](C)CO

OrbPairId : 868, Prediction : 15.955348

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

OrbPairId : 730795, Prediction : 9.045649
[H:10][CH:11]([C+:20](C)C)O.CC(=C)CO.CC(=C)CO.C[C+](C)CO

OrbPairId : 730716, Prediction : 12.700632
CC(=C)CO.CC(=C)CO.C[C+:21](C)[CH2:20][OH:10].C[C+](C)CO

OrbPairId : 715151, Prediction : 9.377577
CC(=C)CO.CC(=C)CO.C[C+](C)C[OH:10].C[C+:20](C)CO

OrbPairId : 714454, Prediction : 10.868712
CC(=C)CO.CC(=C)CO.C[C+:20](C)C[OH:10].C[C+](C)CO

OrbPairId : 714377, Prediction : 15.558454
CC(=C)CO.CC(=C)CO.C[C+:20](C)[CH2:11][OH:10].C[C+](C)CO

OrbPairId : 703783, Prediction : 8.829612
CC(=C)CO.CC(=C)CO.C[C+](C)[CH2:10][OH:11].C[C+:20](C)CO

OrbPairId : 693417, Prediction : 7.635153
CC(=C)CO.CC(=C)CO.C[C+:20](C)[CH2:10][OH:11].C[C+](C)CO

OrbPairId : 693339, Prediction : 7.749671
C[C:11](=[CH2:10])CO.CC(=C)CO.C[C+:20](C)CO.C[C+](C)CO

OrbPairId : 599761, Prediction : 18.775467
C[C:10](=[CH2:11])CO.CC(=C)CO.C[C+:20](C)CO.C[C+](C)CO

OrbPairId : 590404, Prediction : 11.117373
[H:10][CH:11]=C(C)CO.CC(=C)CO.C[C+:20](C)CO.C[C+](C)CO

OrbPairId : 652540, Prediction : 6.854689
CC(=C)[CH2:11][OH:10].CC(=C)CO.C[C+:20](C)CO.C[C+](C)CO

OrbPairId : 631257, Prediction : 9.133485

OPReactantPairId: 2708, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 1963, Prediction : 3.235290

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

OrbPairId : 3647173, Prediction : 3.955829

OPReactantPairId: 3695, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][NH2+:21]CC.CC[NH3+].CCNC(C)(C)[OH:10].CCNC(C)(C)O

OrbPairId : 3485, Prediction : 7.692594

Neg data
[H:20][NH2+:21]CC.CC[NH3+].CC[NH:10]C(C)(C)O.CCNC(C)(C)O

OrbPairId : 7339640, Prediction : 7.875598

OPReactantPairId: 1396, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 525, Prediction : 4.701667

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

OrbPairId : 14932, Prediction : 6.376475

OPReactantPairId: 3054, ReactionConditionsId: 6

NumPos: 1, numNeg: 5

Pos data
[H-].[H-:10].[H:20][O:21]C1CO1.C1C(O1)O

OrbPairId : 2566, Prediction : 7.397923

Neg data
[H-].[H-:10].[H:20][CH:21]1C(O1)O.C1C(O1)O

OrbPairId : 4605856, Prediction : 8.652949
[H-].[H-:10].C1[CH:20](O1)[OH:21].C1C(O1)O

OrbPairId : 4605412, Prediction : 8.984227
[H-].[H-:10].C1[CH:20]([O:21]1)O.C1C(O1)O

OrbPairId : 4605273, Prediction : 9.482175
[H-].[H-:10].[CH2:20]1[CH:21](O1)O.C1C(O1)O

OrbPairId : 4605056, Prediction : 8.105453
[H-].[H-:10].[CH2:20]1C([O:21]1)O.C1C(O1)O

OrbPairId : 4604939, Prediction : 11.427883

OPReactantPairId: 3017, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

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

OrbPairId : 2517, Prediction : 5.337920

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

OrbPairId : 4475709, Prediction : 9.947049

OPReactantPairId: 3050, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

Pos data
[H-].[H-:10].[H:20][CH2:21]c1ccncc1.Cc1ccncc1

OrbPairId : 2563, Prediction : 3.863073

Neg data
[H-].[H-:10].[H:20][CH2:21][c:22]1[cH:23]cncc1.Cc1ccncc1

OrbPairId : 4597176, Prediction : 5.982396
[H-].[H-:10].[CH3:20][c:21]1ccncc1.Cc1ccncc1

OrbPairId : 4596695, Prediction : 5.441521

OPReactantPairId: 1809, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 970, Prediction : 5.723588

Neg data
CC[CH:20]=[O+:21]C[CH:11]=[CH2:10].CCC=[O+]CC=C.CCO.CCO

OrbPairId : 897233, Prediction : 5.882368

OPReactantPairId: 1591, ReactionConditionsId: 1

NumPos: 1, numNeg: 4

Pos data
CC[OH:10].CCO.[CH2:20]=[CH:21][C:22](=[OH+:23])N.C=CC(=[OH+])N

OrbPairId : 739, Prediction : 4.286065

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

OrbPairId : 289621, Prediction : 7.271674
[H:20][NH:21][C:22](=[OH+:23])C=C.CC[OH:10].CCO.C=CC(=[OH+])N

OrbPairId : 288938, Prediction : 4.923452
CC[OH:10].CCO.C=C[C:20](=[OH+:21])N.C=CC(=[OH+])N

OrbPairId : 288736, Prediction : 8.049435
CCO.CCO.[CH2:10]=[CH:11][C:20](=[OH+:21])N.C=CC(=[OH+])N

OrbPairId : 301989, Prediction : 4.963741

OPReactantPairId: 2501, ReactionConditionsId: 6

NumPos: 1, numNeg: 13

Pos data
[H:20][c:21]1cccc([c:22]1[I:23])C.Cc1ccccc1I.[NH2-:10].[NH2-]

OrbPairId : 1738, Prediction : -2.701680

Neg data
[H:20][CH2:21]c1ccccc1I.Cc1ccccc1I.[NH2-:10].[NH2-]

OrbPairId : 3026059, Prediction : 7.957725
Cc1cccc[c:21]1[I:20].Cc1ccccc1I.[NH2-:10].[NH2-]

OrbPairId : 3025987, Prediction : 10.109505
[H:23][c:22]1ccc[c:20]([c:21]1C)I.Cc1ccccc1I.[NH2-:10].[NH2-]

OrbPairId : 3025916, Prediction : 2.285762
C[c:21]1[cH:22][cH:23]cc[c:20]1I.Cc1ccccc1I.[NH2-:10].[NH2-]

OrbPairId : 3025677, Prediction : 8.982348
Cc1[cH:23][cH:22][cH:21][cH:20]c1I.Cc1ccccc1I.[NH2-:10].[NH2-]

OrbPairId : 3025202, Prediction : 0.130503
Cc1cc[cH:21][cH:20]c1I.Cc1ccccc1I.[NH2-:10].[NH2-]

OrbPairId : 3024154, Prediction : -2.417752
[H:20][c:21]1ccc[c:23]([c:22]1I)C.Cc1ccccc1I.[NH2-:10].[NH2-]

OrbPairId : 3023852, Prediction : -1.562559
C[c:21]1cccc[c:20]1I.Cc1ccccc1I.[NH2-:10].[NH2-]

OrbPairId : 3023682, Prediction : 7.795001
[H:20][CH2:21][c:22]1cccc[c:23]1I.Cc1ccccc1I.[NH2-:10].[NH2-]

OrbPairId : 3023447, Prediction : 8.838318
[H:20][CH2:21][c:22]1[cH:23]cccc1I.Cc1ccccc1I.[NH2-:10].[NH2-]

OrbPairId : 3023291, Prediction : 2.521909
[H:23][CH2:22][c:21]1cccc[c:20]1I.Cc1ccccc1I.[NH2-:10].[NH2-]

OrbPairId : 3023037, Prediction : 2.670271
[H:21][CH2:20]c1ccccc1I.Cc1ccccc1I.[NH2-:10].[NH2-]

OrbPairId : 3022960, Prediction : 1.810633
[CH3:20][c:21]1ccccc1I.Cc1ccccc1I.[NH2-:10].[NH2-]

OrbPairId : 3022885, Prediction : 6.598305

OPReactantPairId: 3095, ReactionConditionsId: 6

NumPos: 1, numNeg: 3

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

OrbPairId : 2622, Prediction : 14.728459

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

OrbPairId : 4719238, Prediction : 15.445637
[H-].[H-:10].[CH2:20](C#N)[N+:21](=O)[O-].C(C#N)[N+](=O)[O-]

OrbPairId : 4718942, Prediction : 16.174729
[H-].[H-:10].[CH2:20]([C:21]#N)[N+](=O)[O-].C(C#N)[N+](=O)[O-]

OrbPairId : 4718800, Prediction : 15.714266

OPReactantPairId: 2116, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
[H:20][C:21]1(CCCC[CH:22]1[Br:23])Br.C1CCC(C(C1)Br)Br.[NH2-:10].[NH2-]

OrbPairId : 1305, Prediction : 11.245287

Neg data
C1CC[CH:20](C(C1)Br)[Br:21].C1CCC(C(C1)Br)Br.[NH2-:10].[NH2-]

OrbPairId : 1787320, Prediction : 11.637950

OPReactantPairId: 1943, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 1112, Prediction : 15.473263

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

OrbPairId : 1183331, Prediction : 15.788409

OPReactantPairId: 3321, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
[H:20][F:21].[CH2:10]=[CH:11]CCc1ccccc1.C=CCCc1ccccc1.F

OrbPairId : 3066, Prediction : -0.769813

Neg data
[H:20][F:21].C=CCC[c:13]1[cH:12][cH:11][cH:10]cc1.C=CCCc1ccccc1.F

OrbPairId : 5922738, Prediction : -0.683106

OPReactantPairId: 3006, ReactionConditionsId: 6

NumPos: 1, numNeg: 15

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

OrbPairId : 2494, Prediction : -3.536230

Neg data
[H-].[H-:10].[H:20][CH:21](c1ccccc1)C(=O)CC(=O)NC.CNC(=O)CC(=O)Cc1ccccc1

OrbPairId : 5383918, Prediction : 2.669321
[H-].[H-:10].[H:20][CH:21](C(=O)Cc1ccccc1)C(=O)NC.CNC(=O)CC(=O)Cc1ccccc1

OrbPairId : 5383860, Prediction : 7.589783
[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 : 5.293923
[H-].[H-:10].CNC(=O)CC(=O)[CH2:20][c:21]1ccccc1.CNC(=O)CC(=O)Cc1ccccc1

OrbPairId : 5380835, Prediction : 3.327805
[H-].[H-:10].CNC(=O)C[C:21](=O)[CH2:20]c1ccccc1.CNC(=O)CC(=O)Cc1ccccc1

OrbPairId : 5380714, Prediction : 1.044199
[H-].[H-:10].[H:20][CH:21]([C:22](=O)[CH2:23]c1ccccc1)C(=O)NC.CNC(=O)CC(=O)Cc1ccccc1

OrbPairId : 5380594, Prediction : 3.964872
[H-].[H-:10].[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)NC.CNC(=O)CC(=O)Cc1ccccc1

OrbPairId : 5380521, Prediction : 6.030251
[H-].[H-:10].[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)NC.CNC(=O)CC(=O)Cc1ccccc1

OrbPairId : 5380443, Prediction : 12.413084
[H-].[H-:10].CNC(=O)C[C:20](=[O:21])Cc1ccccc1.CNC(=O)CC(=O)Cc1ccccc1

OrbPairId : 5380371, Prediction : 9.933335
[H-].[H-:10].[H:20][CH:21](c1ccccc1)[C:22](=O)[CH2:23]C(=O)NC.CNC(=O)CC(=O)Cc1ccccc1

OrbPairId : 5380317, Prediction : -3.529624
[H-].[H-:10].CNC(=O)[CH2:20][C:21](=O)Cc1ccccc1.CNC(=O)CC(=O)Cc1ccccc1

OrbPairId : 5379996, Prediction : 8.141616
[H-].[H-:10].CN[C:21](=O)[CH2:20]C(=O)Cc1ccccc1.CNC(=O)CC(=O)Cc1ccccc1

OrbPairId : 5379863, Prediction : 5.837331
[H-].[H-:10].[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])NC.CNC(=O)CC(=O)Cc1ccccc1

OrbPairId : 5379661, Prediction : 12.413338
[H-].[H-:10].[H:20][N:21](C)[C:22](=[O:23])CC(=O)Cc1ccccc1.CNC(=O)CC(=O)Cc1ccccc1

OrbPairId : 5379592, Prediction : -0.939701
[H-].[H-:10].[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=O)[NH:23]C.CNC(=O)CC(=O)Cc1ccccc1

OrbPairId : 5379458, Prediction : 4.215915

OPReactantPairId: 3009, ReactionConditionsId: 6

NumPos: 1, numNeg: 15

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

OrbPairId : 2500, Prediction : -2.505858

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

OrbPairId : 4450760, Prediction : 13.371780
[H-].[H-:10].[H:20][CH:21](c1ccccc1)C(=CC(=O)NC)O.CNC(=O)C=C(Cc1ccccc1)O

OrbPairId : 4450382, Prediction : 9.148377
[H-].[H-:10].CNC(=O)C=[C:21](Cc1ccccc1)[OH:20].CNC(=O)C=C(Cc1ccccc1)O

OrbPairId : 4450001, Prediction : 8.260907
[H-].[H-:10].[H:20][CH:21]([c:22]1[cH:23]cccc1)C(=CC(=O)NC)O.CNC(=O)C=C(Cc1ccccc1)O

OrbPairId : 4447389, Prediction : 11.291356
[H-].[H-:10].[H:20][CH:21]([c:22]1cccc[cH:23]1)C(=CC(=O)NC)O.CNC(=O)C=C(Cc1ccccc1)O

OrbPairId : 4447154, Prediction : 3.299918
[H-].[H-:10].CNC(=O)C=C([CH2:20][c:21]1ccccc1)O.CNC(=O)C=C(Cc1ccccc1)O

OrbPairId : 4446517, Prediction : 7.829599
[H-].[H-:10].CNC(=O)C=[C:21]([CH2:20]c1ccccc1)O.CNC(=O)C=C(Cc1ccccc1)O

OrbPairId : 4446369, Prediction : 6.626030
[H-].[H-:10].[H:20][CH:21](c1ccccc1)[C:22](=CC(=O)NC)[OH:23].CNC(=O)C=C(Cc1ccccc1)O

OrbPairId : 4446305, Prediction : 6.538218
[H-].[H-:10].[H:20][O:21][C:22](=CC(=O)NC)[CH2:23]c1ccccc1.CNC(=O)C=C(Cc1ccccc1)O

OrbPairId : 4446129, Prediction : 4.964455
[H-].[H-:10].[H:20][O:21][C:22](=[CH:23]C(=O)NC)Cc1ccccc1.CNC(=O)C=C(Cc1ccccc1)O

OrbPairId : 4445968, Prediction : 11.628224
[H-].[H-:10].[H:20][CH:21](c1ccccc1)[C:22](=[CH:23]C(=O)NC)O.CNC(=O)C=C(Cc1ccccc1)O

OrbPairId : 4445885, Prediction : 10.241086
[H-].[H-:10].CNC(=O)[CH:21]=[C:20](Cc1ccccc1)O.CNC(=O)C=C(Cc1ccccc1)O

OrbPairId : 4445800, Prediction : 3.762670
[H-].[H-:10].CN[C:22](=[O:23])[CH:21]=[C:20](Cc1ccccc1)O.CNC(=O)C=C(Cc1ccccc1)O

OrbPairId : 4445254, Prediction : 6.808296
[H-].[H-:10].[H:20][N:21](C)[C:22](=[O:23])C=C(Cc1ccccc1)O.CNC(=O)C=C(Cc1ccccc1)O

OrbPairId : 4445176, Prediction : -0.097511
[H-].[H-:10].C[NH:23][C:22](=O)[CH:21]=[C:20](Cc1ccccc1)O.CNC(=O)C=C(Cc1ccccc1)O

OrbPairId : 4444946, Prediction : 2.184359

OPReactantPairId: 2432, ReactionConditionsId: 3

NumPos: 1, numNeg: 3

Pos data
[Li:11][c:10]1ccccc1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])C.CCOC(=O)CCC(=O)C

OrbPairId : 1659, Prediction : 12.713233

Neg data
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])C.CCOC(=O)CCC(=O)C

OrbPairId : 2554305, Prediction : 14.096328
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)C.CCOC(=O)CCC(=O)C

OrbPairId : 2551771, Prediction : 14.991720
[Li:11][c:10]1ccccc1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)C.CCOC(=O)CCC(=O)C

OrbPairId : 2538232, Prediction : 13.435551

OPReactantPairId: 3059, ReactionConditionsId: 6

NumPos: 1, numNeg: 24

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

OrbPairId : 2574, Prediction : -1.249874

Neg data
[H-].[H-].[H:20][CH:21](C(=O)Cc1ccccc1)C(=O)[O-:10].c1ccc(cc1)CC(=O)CC(=O)[O-]

OrbPairId : 5198640, Prediction : -0.887198
[H-].[H-].[H:20][CH:21](c1ccccc1)C(=O)CC(=O)[O-:10].c1ccc(cc1)CC(=O)CC(=O)[O-]

OrbPairId : 5198511, Prediction : -0.801297
[H-].[H-].[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])[O-].c1ccc(cc1)CC(=O)CC(=O)[O-:10]

OrbPairId : 5197552, Prediction : 2.121195
[H-].[H-].[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])[O-:10].c1ccc(cc1)CC(=O)CC(=O)[O-]

OrbPairId : 5197459, Prediction : 4.839225
[H-].[H-].c1ccc(cc1)CC(=O)C[C:20](=[O:21])[O-:10].c1ccc(cc1)CC(=O)CC(=O)[O-]

OrbPairId : 5197303, Prediction : 7.915917
[H-].[H-].c1ccc(cc1)CC(=O)[CH2:21][C:20](=O)[O-:10].c1ccc(cc1)CC(=O)CC(=O)[O-]

OrbPairId : 5197221, Prediction : 4.694754
[H-].[H-].c1ccc(cc1)CC(=O)CC(=O)[O-:10].c1ccc(cc1)C[C:21](=O)[CH2:20]C(=O)[O-]

OrbPairId : 5196170, Prediction : 1.433419
[H-].[H-].c1ccc(cc1)C[C:21](=O)[CH2:20]C(=O)[O-:10].c1ccc(cc1)CC(=O)CC(=O)[O-]

OrbPairId : 5196092, Prediction : -1.241589
[H-].[H-].[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)[O-].c1ccc(cc1)CC(=O)CC(=O)[O-:10]

OrbPairId : 5195722, Prediction : 1.701119
[H-].[H-].[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)[O-:10].c1ccc(cc1)CC(=O)CC(=O)[O-]

OrbPairId : 5195639, Prediction : 5.108936
[H-].[H-].[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)[O-:10].c1ccc(cc1)CC(=O)CC(=O)[O-]

OrbPairId : 5195471, Prediction : 3.211622
[H-].[H-].c1ccc(cc1)CC(=O)CC(=O)[O-:10].c1ccc(cc1)C[C:20](=[O:21])CC(=O)[O-]

OrbPairId : 5195390, Prediction : 0.068962
[H-].[H-].c1ccc(cc1)C[C:20](=[O:21])CC(=O)[O-:10].c1ccc(cc1)CC(=O)CC(=O)[O-]

OrbPairId : 5195321, Prediction : 4.391156
[H-].[H-].[H:20][CH:21]([C:22](=O)[CH2:23]c1ccccc1)C(=O)[O-].c1ccc(cc1)CC(=O)CC(=O)[O-:10]

OrbPairId : 5195260, Prediction : 0.651666
[H-].[H-].c1ccc(cc1)CC(=O)CC(=O)[O-:10].c1cc[c:21](cc1)[CH2:20]C(=O)CC(=O)[O-]

OrbPairId : 5194104, Prediction : -0.713426
[H-].[H-].[H:20][CH:21]([c:22]1[cH:23]cccc1)C(=O)CC(=O)[O-:10].c1ccc(cc1)CC(=O)CC(=O)[O-]

OrbPairId : 5191339, Prediction : 2.812860
[H-].[H-:10].[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])[O-].c1ccc(cc1)CC(=O)CC(=O)[O-]

OrbPairId : 4620391, Prediction : 3.104766
[H-].[H-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])[O-].c1ccc(cc1)CC(=O)CC(=O)[O-]

OrbPairId : 4620316, Prediction : 3.661720
[H-].[H-:10].c1ccc(cc1)CC(=O)[CH2:20][C:21](=O)[O-].c1ccc(cc1)CC(=O)CC(=O)[O-]

OrbPairId : 4619986, Prediction : -0.976057
[H-].[H-:10].c1ccc(cc1)C[C:21](=O)[CH2:20]C(=O)[O-].c1ccc(cc1)CC(=O)CC(=O)[O-]

OrbPairId : 4619825, Prediction : 6.117241
[H-].[H-:10].[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)[O-].c1ccc(cc1)CC(=O)CC(=O)[O-]

OrbPairId : 4619616, Prediction : 2.690095
[H-].[H-:10].c1ccc(cc1)C[C:20](=[O:21])CC(=O)[O-].c1ccc(cc1)CC(=O)CC(=O)[O-]

OrbPairId : 4619480, Prediction : 4.991697
[H-].[H-:10].[H:20][CH:21]([C:22](=O)[CH2:23]c1ccccc1)C(=O)[O-].c1ccc(cc1)CC(=O)CC(=O)[O-]

OrbPairId : 4619398, Prediction : 0.953371
[H-].[H-:10].c1cc[c:21](cc1)[CH2:20]C(=O)CC(=O)[O-].c1ccc(cc1)CC(=O)CC(=O)[O-]

OrbPairId : 4618847, Prediction : 3.303979

OPReactantPairId: 1972, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 1146, Prediction : 13.938341

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

OrbPairId : 1303802, Prediction : 14.228348

OPReactantPairId: 2442, ReactionConditionsId: 3

NumPos: 1, numNeg: 3

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 : -1.373623

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 : 2.471881
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 2765839, Prediction : 0.542263
C[C:11](=[CH2:10])N1CCCC1.CC(=C)N1CCCC1.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 2698241, Prediction : -0.713432

OPReactantPairId: 3036, ReactionConditionsId: 6

NumPos: 2, numNeg: 2

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

OrbPairId : 2541, Prediction : 9.818032
[H-].[H-:10].[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.COC(=O)CC(=O)Cc1ccccc1

OrbPairId : 2539, Prediction : 9.810538

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

OrbPairId : 5350731, Prediction : 9.850701
[H-].[H-:10].CO[C:20](=[O:21])CC(=O)Cc1ccccc1.COC(=O)CC(=O)Cc1ccccc1

OrbPairId : 5349983, Prediction : 11.044694

OPReactantPairId: 2447, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
[H:20][C:21]#CC.CC#C.[NH2-:10].[NH2-]

OrbPairId : 1676, Prediction : 8.901758

Neg data
C[C:21]#[CH:20].CC#C.[NH2-:10].[NH2-]

OrbPairId : 2632422, Prediction : 8.947547

OPReactantPairId: 3045, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

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

OrbPairId : 2554, Prediction : 6.588984

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

OrbPairId : 4600818, Prediction : 13.236437

OPReactantPairId: 3064, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
[H-].[H-:10].[H:20][O:21]CCCC1CO1.C1C(O1)CCCO

OrbPairId : 2583, Prediction : 7.485054

Neg data
[H-].[H-:10].[CH2:20]1C([O:21]1)CCCO.C1C(O1)CCCO

OrbPairId : 4625011, Prediction : 7.683500

OPReactantPairId: 2991, ReactionConditionsId: 1

NumPos: 2, numNeg: 3

Pos data
[H:20][CH2:21][CH+:22]c1ccccc1.CC[OH:10].CCO.C[CH+]c1ccccc1

OrbPairId : 2450, Prediction : 8.292593
CC[OH:10].CCO.C[CH+:20]c1ccccc1.C[CH+]c1ccccc1

OrbPairId : 2451, Prediction : 13.443650

Neg data
CCO.CCO.C[CH+:20]c1c[cH:11][cH:10]cc1.C[CH+]c1ccccc1

OrbPairId : 4543606, Prediction : 8.711761
CCO.CCO.C[CH+:20][c:11]1[cH:10]cccc1.C[CH+]c1ccccc1

OrbPairId : 4470665, Prediction : 10.860009
CCO.CCO.C[CH+:20][c:13]1[cH:12][cH:11][cH:10]cc1.C[CH+]c1ccccc1

OrbPairId : 4478396, Prediction : 11.523621

OPReactantPairId: 3088, ReactionConditionsId: 6

NumPos: 1, numNeg: 5

Pos data
[H-].[H-:10].[H:20][O:21]C1C(O1)C.CC1C(O1)O

OrbPairId : 2613, Prediction : 7.388162

Neg data
[H-].[H-:10].[H:20][C:21]1(C(O1)O)C.CC1C(O1)O

OrbPairId : 4705406, Prediction : 8.625836
[H-].[H-:10].CC1[CH:20](O1)[OH:21].CC1C(O1)O

OrbPairId : 4704826, Prediction : 7.996280
[H-].[H-:10].CC1[CH:20]([O:21]1)O.CC1C(O1)O

OrbPairId : 4704671, Prediction : 8.778347
[H-].[H-:10].C[CH:20]1C([O:21]1)O.CC1C(O1)O

OrbPairId : 4704192, Prediction : 10.767698
[H-].[H-:10].[CH3:21][CH:20]1C(O1)O.CC1C(O1)O

OrbPairId : 4704091, Prediction : 7.755911

OPReactantPairId: 1836, ReactionConditionsId: 1

NumPos: 1, numNeg: 4

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

OrbPairId : 999, Prediction : 2.509396

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

OrbPairId : 871035, Prediction : 10.004423
CC[NH2:10].CCN.C=C[C:20]#[NH+:21].C=CC#[NH+]

OrbPairId : 870652, Prediction : 8.209092
[H:20][N+:21]#C[CH:11]=[CH2:10].CCN.CCN.C=CC#[NH+]

OrbPairId : 821027, Prediction : 2.973495
CCN.CCN.[CH2:10]=[CH:11][C:20]#[NH+:21].C=CC#[NH+]

OrbPairId : 820451, Prediction : 5.287691

OPReactantPairId: 2995, ReactionConditionsId: 1

NumPos: 3, numNeg: 1

Pos data
CCC1CCC[C+:20](C1)C.CCC1CCC[C+](C1)C.CC[OH:10].CCO

OrbPairId : 2471, Prediction : 11.111503
[H:20][CH:21]1C(CCC[C+:22]1C)CC.CCC1CCC[C+](C1)C.CC[OH:10].CCO

OrbPairId : 2470, Prediction : 9.097852
[H:20][CH:21]1CCC(C[C+:22]1C)CC.CCC1CCC[C+](C1)C.CC[OH:10].CCO

OrbPairId : 2468, Prediction : 8.756672

Neg data
CC[CH:11]1CCC[C+:20]([CH2:10]1)C.CCC1CCC[C+](C1)C.CCO.CCO

OrbPairId : 4607477, Prediction : 9.063791

OPReactantPairId: 2487, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
[H:20][C:21]1([CH:5]=[C:6](C=C[C+:22]1O)C)N=Nc2ccccc2.CC1=CC([C+](C=C1)O)N=Nc2ccccc2.[Cl-:10].[Cl-]

OrbPairId : 1721, Prediction : 17.025140

Neg data
[H:20][O:21][C+:22]1C=CC(=CC1N=Nc2ccccc2)C.CC1=CC([C+](C=C1)O)N=Nc2ccccc2.[Cl-:10].[Cl-]

OrbPairId : 2684585, Prediction : 17.250031

OPReactantPairId: 2097, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
[H:20][CH2:21]c1ccccn1.Cc1ccccn1.[NH2-:10].[NH2-]

OrbPairId : 1285, Prediction : 8.070097

Neg data
[H:20][CH2:21][c:22]1cccc[n:23]1.Cc1ccccn1.[NH2-:10].[NH2-]

OrbPairId : 1780434, Prediction : 9.415335

OPReactantPairId: 2774, ReactionConditionsId: 1

NumPos: 1, numNeg: 4

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

OrbPairId : 2039, Prediction : 9.205042

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

OrbPairId : 3708787, Prediction : 11.490272
CC([C:20]#[N:21])Br.CC(C#N)Br.[OH-:10].[OH-]

OrbPairId : 3708756, Prediction : 9.361054
[H:20][CH2:21][CH:22](C#N)[Br:23].CC(C#N)Br.[OH-:10].[OH-]

OrbPairId : 3708607, Prediction : 12.631298
C[CH:20](C#N)[Br:21].CC(C#N)Br.[OH-:10].[OH-]

OrbPairId : 3708577, Prediction : 15.800832

OPReactantPairId: 3494, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 3258, Prediction : 10.865199

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

OrbPairId : 6605564, Prediction : 11.794581

OPReactantPairId: 2538, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 1777, Prediction : 5.548404

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

OrbPairId : 2948257, Prediction : 8.795403

OPReactantPairId: 1834, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].C[C:10](=[CH:11]c1ccccc1)C.CC(=Cc1ccccc1)C.[OH3+]

OrbPairId : 997, Prediction : 9.150586

Neg data
[H:20][OH2+:21].C[C:11](=[CH:10]c1ccccc1)C.CC(=Cc1ccccc1)C.[OH3+]

OrbPairId : 916522, Prediction : 12.461722

OPReactantPairId: 3081, ReactionConditionsId: 6

NumPos: 2, numNeg: 1

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

OrbPairId : 2604, Prediction : 11.784455
[H-].[H-:10].[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl.c1ccc(cc1)CC(=O)CC(=O)Cl

OrbPairId : 2603, Prediction : 11.781619

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

OrbPairId : 4695817, Prediction : 15.130021

OPReactantPairId: 3074, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

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

OrbPairId : 2595, Prediction : 5.668600

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

OrbPairId : 4975892, Prediction : 10.510835

OPReactantPairId: 2980, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC[OH:10].CCO.[CH2+:20]C=Cc1ccccc1.[CH2+]C=Cc1ccccc1

OrbPairId : 2339, Prediction : 13.727441

Neg data
CCO.CCO.[CH2+:20]C=C[c:11]1[cH:10]cccc1.[CH2+]C=Cc1ccccc1

OrbPairId : 4547412, Prediction : 14.572899

OPReactantPairId: 2936, ReactionConditionsId: 3

NumPos: 1, numNeg: 3

Pos data
CC[NH2:10].CCN.C[C:20](=[O:21])OC(=NC1CCCCC1)NC2CCCCC2.CC(=O)OC(=NC1CCCCC1)NC2CCCCC2

OrbPairId : 2214, Prediction : -2.177233

Neg data
CCN.CCN.CC(=O)OC(=NC1CCCCC1)[NH:10]C2CCCCC2.CC(=O)O[C:20](=[N:21]C1CCCCC1)NC2CCCCC2

OrbPairId : 4765377, Prediction : -0.902494
CCN.CCN.CC(=O)OC(=NC1CCCCC1)[NH:10]C2CCCCC2.C[C:20](=[O:21])OC(=NC1CCCCC1)NC2CCCCC2

OrbPairId : 4764553, Prediction : 1.098921
CCN.CCN.C[C:20](=[O:21])OC(=NC1CCCCC1)[NH:10]C2CCCCC2.CC(=O)OC(=NC1CCCCC1)NC2CCCCC2

OrbPairId : 4764502, Prediction : 0.129973

OPReactantPairId: 1518, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
c1[cH:10][c:11](c(cc1Br)Br)N.c1cc(c(cc1Br)Br)N.[Br:20][Br:21].BrBr

OrbPairId : 660, Prediction : 6.420756

Neg data
c1cc(c(cc1Br)Br)[NH2:10].c1cc(c(cc1Br)Br)N.[Br:20][Br:21].BrBr

OrbPairId : 286125, Prediction : 6.616380

OPReactantPairId: 2481, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
CC[NH2:10].CCN.C[N:23]=[CH:22][CH:21]=[CH2:20].CN=CC=C

OrbPairId : 2301, Prediction : -2.696706

Neg data
CCN.CCN.C[N:21]=[CH:20][CH:10]=[CH2:11].CN=CC=C

OrbPairId : 2741729, Prediction : -2.642049
CC[NH2:10].CCN.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 2681274, Prediction : 1.224983

OPReactantPairId: 3559, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 3328, Prediction : 14.016054

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

OrbPairId : 6851258, Prediction : 15.698667

OPReactantPairId: 3672, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][O:21]c1ccc(cc1)[N+](=O)[O-].c1cc(ccc1[N+](=O)[O-])O.[OH-:10].[OH-]

OrbPairId : 3459, Prediction : 11.591561

Neg data
[H:20][O:21][c:22]1[cH:23]cc(cc1)[N+](=O)[O-].c1cc(ccc1[N+](=O)[O-])O.[OH-:10].[OH-]

OrbPairId : 7472977, Prediction : 12.322981

OPReactantPairId: 1830, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 992, Prediction : 3.318554

Neg data
[H:20][CH2:21][CH:22]=[N+:23](C)C.CC[OH:10].CCO.CC=[N+](C)C

OrbPairId : 824843, Prediction : 7.622798

OPReactantPairId: 3529, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data
[H:20][O:21]C(=O)C=C(Cc1ccccc1)O.c1ccc(cc1)CC(=CC(=O)O)O.[OH-:10].[OH-]

OrbPairId : 3295, Prediction : 15.606273

Neg data
[H:20][O:21]C(=CC(=O)O)Cc1ccccc1.c1ccc(cc1)CC(=CC(=O)O)O.[OH-:10].[OH-]

OrbPairId : 6734923, Prediction : 17.705563
[H:20][O:21][C:22](=[CH:23]C(=O)O)Cc1ccccc1.c1ccc(cc1)CC(=CC(=O)O)O.[OH-:10].[OH-]

OrbPairId : 6732950, Prediction : 16.606945
[H:20][CH:21]([c:22]1[cH:23]cccc1)C(=CC(=O)O)O.c1ccc(cc1)CC(=CC(=O)O)O.[OH-:10].[OH-]

OrbPairId : 6730881, Prediction : 15.850930

OPReactantPairId: 3108, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 2636, Prediction : 2.927705

Neg data
CC(=[N:10]O)C.CC(=NO)C.C[C:20](=[O:21])OC(=O)C.CC(=O)OC(=O)C

OrbPairId : 4771061, Prediction : 4.148840

OPReactantPairId: 3073, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
[H-].[H-:10].[H:20][O:21]CCCCCBr.C(CCO)CCBr

OrbPairId : 2592, Prediction : 7.411469

Neg data
[H-].[H-:10].C(CCO)C[CH2:20][Br:21].C(CCO)CCBr

OrbPairId : 4663806, Prediction : 13.058957

OPReactantPairId: 3005, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

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

OrbPairId : 2492, Prediction : 5.354639

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

OrbPairId : 4488538, Prediction : 5.748433
[H-].[H-:10].CC[C:20](=[O:21])C(C)C.CCC(=O)C(C)C

OrbPairId : 4488485, Prediction : 8.010053

OPReactantPairId: 3355, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

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

OrbPairId : 3106, Prediction : 11.773293

Neg data
[H:20][O:21]C(=CC(=O)O)Cc1ccccc1.CC[O-:10].CC[O-].c1ccc(cc1)CC(=CC(=O)O)O

OrbPairId : 7066055, Prediction : 14.820231
[H:20][O:21][C:22](=[CH:23]C(=O)O)Cc1ccccc1.CC[O-:10].CC[O-].c1ccc(cc1)CC(=CC(=O)O)O

OrbPairId : 7064031, Prediction : 14.034364
[H:20][CH:21]([c:22]1[cH:23]cccc1)C(=CC(=O)O)O.CC[O-:10].CC[O-].c1ccc(cc1)CC(=CC(=O)O)O

OrbPairId : 7061825, Prediction : 12.039173

OPReactantPairId: 1993, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
CC=C[CH2:20][OH2+:21].CC=CC[OH2+]

OrbPairId : 1170, Prediction : 7.305384

Neg data
C[CH:11]=[CH:10][CH2:20][OH2+:21].CC=CC[OH2+]

OrbPairId : 1272176, Prediction : 7.566688

OPReactantPairId: 2033, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
C1CC[C:20]2=[NH+:21]CCCC2C1.C1CCC2=[NH+]CCCC2C1.[OH2:10].O

OrbPairId : 2836, Prediction : 14.575965

Neg data
[H:20][N+:21]1=C2CCCCC2CCC1.C1CCC2=[NH+]CCCC2C1.[OH2:10].O

OrbPairId : 8958183, Prediction : 15.666050

OPReactantPairId: 2566, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
[H:20][NH2:21].c1cncc([c-:10]1)N.c1cncc([c-]1)N.N

OrbPairId : 1809, Prediction : -1.394367

Neg data
[H:20][NH2:21].c1cn[cH:10][c:11]([c-:12]1)N.c1cncc([c-]1)N.N

OrbPairId : 3127121, Prediction : 0.030615

OPReactantPairId: 3053, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
[H-].[H-:10].[H:20][O:21]CCCCC1CO1.C1C(O1)CCCCO

OrbPairId : 2567, Prediction : 7.469559

Neg data
[H-].[H-:10].[CH2:20]1C([O:21]1)CCCCO.C1C(O1)CCCCO

OrbPairId : 4600053, Prediction : 7.668185

OPReactantPairId: 3693, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 3483, Prediction : 5.309573

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

OrbPairId : 7366123, Prediction : 14.764590

OPReactantPairId: 3480, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][C:21](c1ccccc1)([C:22](=[O:23])C(C)C)C(Cc2ccccc2)(C(C)C)O.CC[O-:10].CC[O-].CC(C)C(=O)C(c1ccccc1)C(Cc2ccccc2)(C(C)C)O

OrbPairId : 3244, Prediction : 11.183174

Neg data
[H:20][C:21]([c:22]1[cH:23]cccc1)(C(=O)C(C)C)C(Cc2ccccc2)(C(C)C)O.CC[O-:10].CC[O-].CC(C)C(=O)C(c1ccccc1)C(Cc2ccccc2)(C(C)C)O

OrbPairId : 6686285, Prediction : 11.660319

OPReactantPairId: 2102, ReactionConditionsId: 6

NumPos: 2, numNeg: 1

Pos data
[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])Cl.c1ccc(cc1)CC(=O)CC(=O)Cl.[NH2-:10].[NH2-]

OrbPairId : 1291, Prediction : 15.545655
[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl.c1ccc(cc1)CC(=O)CC(=O)Cl.[NH2-:10].[NH2-]

OrbPairId : 1290, Prediction : 15.539832

Neg data
c1ccc(cc1)CC(=O)C[C:20](=[O:21])Cl.c1ccc(cc1)CC(=O)CC(=O)Cl.[NH2-:10].[NH2-]

OrbPairId : 2613105, Prediction : 15.846422

OPReactantPairId: 2242, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 2432, Prediction : 4.796462

Neg data
CCO[C:20](=[O:21])CCC(=O)C.CCOC(=O)CCC(=O)C.C[O-:10].C[O-]

OrbPairId : 1865308, Prediction : 5.827482

OPReactantPairId: 3096, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
[H-].[H-:10].[H:20][O:21][C:1](=[CH:3]C(=O)OC)Cc1ccccc1.COC(=O)C=C(Cc1ccccc1)O

OrbPairId : 2623, Prediction : 13.377365

Neg data
[H-].[H-:10].CO[C:20](=[O:21])C=C(Cc1ccccc1)O.COC(=O)C=C(Cc1ccccc1)O

OrbPairId : 4720754, Prediction : 13.599331

OPReactantPairId: 3022, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
[H-].[H-:10].[H:20][O:21]CCCC(=O)OCC.CCOC(=O)CCCO

OrbPairId : 2524, Prediction : 7.449542

Neg data
[H-].[H-:10].CCO[C:20](=[O:21])CCCO.CCOC(=O)CCCO

OrbPairId : 4478304, Prediction : 10.411829

OPReactantPairId: 2087, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
[H:20][CH:21]1CCC[C:3]([CH:22]1[Br:23])([H:2])C=CC.CC=CC1CCCCC1Br.[NH2-:10].[NH2-]

OrbPairId : 1275, Prediction : 11.630490

Neg data
CC=CC1CCCC[CH:20]1[Br:21].CC=CC1CCCCC1Br.[NH2-:10].[NH2-]

OrbPairId : 1775303, Prediction : 12.478932

OPReactantPairId: 2537, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
[C-:10]#N.[C-]#N.c1c[c:20]([cH:21][cH:22][c:23]1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 1776, Prediction : 8.428989

Neg data
[C-:10]#N.[C-]#N.c1c[c:21](ccc1[N+](=O)[O-])[I:20].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2923491, Prediction : 9.072935

OPReactantPairId: 2117, ReactionConditionsId: 6

NumPos: 2, numNeg: 6

Pos data
Cc1cc[cH:20][n:21]c1.Cc1cccnc1.[NH2-:10].[NH2-]

OrbPairId : 1306, Prediction : 3.348266
Cc1ccc[n:21][cH:20]1.Cc1cccnc1.[NH2-:10].[NH2-]

OrbPairId : 1307, Prediction : 2.771277

Neg data
[H:20][CH2:21]c1cccnc1.Cc1cccnc1.[NH2-:10].[NH2-]

OrbPairId : 1807447, Prediction : 8.134360
C[c:21]1[cH:22][cH:23]cn[cH:20]1.Cc1cccnc1.[NH2-:10].[NH2-]

OrbPairId : 1807109, Prediction : 3.059714
C[c:23]1cc[cH:20][n:21][cH:22]1.Cc1cccnc1.[NH2-:10].[NH2-]

OrbPairId : 1805407, Prediction : 5.186131
[H:20][CH2:21][c:22]1cccn[cH:23]1.Cc1cccnc1.[NH2-:10].[NH2-]

OrbPairId : 1805064, Prediction : 8.782813
[H:21][CH2:20]c1cccnc1.Cc1cccnc1.[NH2-:10].[NH2-]

OrbPairId : 1804367, Prediction : 2.906150
[CH3:20][c:21]1cccnc1.Cc1cccnc1.[NH2-:10].[NH2-]

OrbPairId : 1804288, Prediction : 6.712477

OPReactantPairId: 2459, ReactionConditionsId: 3

NumPos: 1, numNeg: 7

Pos data
[Li:11][c:10]1ccccc1.[Li]c1ccccc1.CN(C)[C:20](=[O:21])CC#N.CN(C)C(=O)CC#N

OrbPairId : 1689, Prediction : 8.992398

Neg data
[H:20][CH:21](C#N)C(=O)N(C)C.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 2971081, Prediction : 9.996727
[H:20][CH:21]([C:22]#[N:23])C(=O)N(C)C.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 2970594, Prediction : 11.633352
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)C(=O)C[C:20]#[N:21].CN(C)C(=O)CC#N

OrbPairId : 2970449, Prediction : 9.060661
[H:20][CH:21](C#N)[C:22](=[O:23])N(C)C.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 2969221, Prediction : 11.775321
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)[C:20](=[O:21])CC#N.CN(C)C(=O)CC#N

OrbPairId : 2969074, Prediction : 10.692469
[H:20][CH:21]([C:22]#[N:23])C(=O)N(C)C.[Li:11][c:10]1ccccc1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 2958957, Prediction : 10.005480
[H:20][CH:21](C#N)[C:22](=[O:23])N(C)C.[Li:11][c:10]1ccccc1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 2957800, Prediction : 10.158632

OPReactantPairId: 3601, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][C:21](c1ccccc1)([C:22](=[O:23])C(C)C)C(Cc2ccccc2)(C(C)C)O.CC(C)C(=O)C(c1ccccc1)C(Cc2ccccc2)(C(C)C)O.[OH-:10].[OH-]

OrbPairId : 3378, Prediction : 15.034557

Neg data
[H:20][C:21]([c:22]1[cH:23]cccc1)(C(=O)C(C)C)C(Cc2ccccc2)(C(C)C)O.CC(C)C(=O)C(c1ccccc1)C(Cc2ccccc2)(C(C)C)O.[OH-:10].[OH-]

OrbPairId : 7017321, Prediction : 15.463209

OPReactantPairId: 3311, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
[H:20][F:21].[CH2:10]=[CH:11]CCCc1ccccc1.C=CCCCc1ccccc1.F

OrbPairId : 3053, Prediction : -0.764841

Neg data
[H:20][F:21].C=CCCC[c:13]1[cH:12][cH:11][cH:10]cc1.C=CCCCc1ccccc1.F

OrbPairId : 5947215, Prediction : -0.683878

OPReactantPairId: 2567, ReactionConditionsId: 6

NumPos: 2, numNeg: 8

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

OrbPairId : 1811, Prediction : 8.642832
C1=C[C:21]#[C:20]N=C1.C1=CC#CN=C1.[NH2-:10].[NH2-]

OrbPairId : 1810, Prediction : 9.656732

Neg data
[H:20][C:21]1=NC#CC=C1.C1=CC#CN=C1.[NH2-:10].[NH2-]

OrbPairId : 3224681, Prediction : 11.033171
C1=CC#C[N:21]=[CH:20]1.C1=CC#CN=C1.[NH2-:10].[NH2-]

OrbPairId : 3223928, Prediction : 13.918570
C1=C[C:20]#[C:21][N:22]=[CH:23]1.C1=CC#CN=C1.[NH2-:10].[NH2-]

OrbPairId : 3223840, Prediction : 10.626272
C1=C[C:23]#[C:22][N:21]=[CH:20]1.C1=CC#CN=C1.[NH2-:10].[NH2-]

OrbPairId : 3223510, Prediction : 15.057296
[CH:20]1=[CH:21][C:22]#[C:23]N=C1.C1=CC#CN=C1.[NH2-:10].[NH2-]

OrbPairId : 3223192, Prediction : 11.097020
[CH:23]1=[CH:22][C:21]#[C:20]N=C1.C1=CC#CN=C1.[NH2-:10].[NH2-]

OrbPairId : 3222642, Prediction : 11.525233
[H:20][C:21]1=NC#C[CH:23]=[CH:22]1.C1=CC#CN=C1.[NH2-:10].[NH2-]

OrbPairId : 3222078, Prediction : 9.842540
[CH:20]1=[CH:21]C#CN=C1.C1=CC#CN=C1.[NH2-:10].[NH2-]

OrbPairId : 3221836, Prediction : 8.802428

OPReactantPairId: 2750, ReactionConditionsId: 8

NumPos: 1, numNeg: 1

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

OrbPairId : 2013, Prediction : 15.075832

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

OrbPairId : 3690016, Prediction : 18.659831

OPReactantPairId: 2523, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
C[N:23]=[CH:22][CH:21]=[CH2:20].CN=CC=C.[C-:10]#N.[C-]#N

OrbPairId : 1762, Prediction : 10.847939

Neg data
C[N:21]=[CH:20]C=C.CN=CC=C.[C-:10]#N.[C-]#N

OrbPairId : 2904962, Prediction : 13.643039

OPReactantPairId: 2114, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
[H:20][C:21](C)(CC)C#N.CCC(C)C#N.[NH2-:10].[NH2-]

OrbPairId : 1303, Prediction : 7.687206

Neg data
[H:20][C:21](C)(CC)[C:22]#[N:23].CCC(C)C#N.[NH2-:10].[NH2-]

OrbPairId : 1642727, Prediction : 9.736438

OPReactantPairId: 3025, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
[H-].[H-:10].[H:20][CH:21](c1ccccc1)[C:22](=[O:23])C(C)C.CC(C)C(=O)Cc1ccccc1

OrbPairId : 2525, Prediction : 5.955419

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

OrbPairId : 4495142, Prediction : 9.170623

OPReactantPairId: 1867, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 1033, Prediction : 5.963430

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

OrbPairId : 1165644, Prediction : 6.019932

OPReactantPairId: 2361, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 1577, Prediction : 3.796664

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

OrbPairId : 2312416, Prediction : 3.919290

OPReactantPairId: 3443, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 3204, Prediction : 6.894087

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

OrbPairId : 6398546, Prediction : 7.903387

OPReactantPairId: 1773, ReactionConditionsId: 1

NumPos: 1, numNeg: 4

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

OrbPairId : 932, Prediction : 2.224515

Neg data
CCN.CCN.C[NH+:21]=[CH:20][CH:11]=[CH2:10].C[NH+]=CC=C

OrbPairId : 716802, Prediction : 4.633745
[H:20][N+:21](=CC=C)C.CC[NH2:10].CCN.C[NH+]=CC=C

OrbPairId : 680466, Prediction : 7.352017
[H:20][C:21](=C)[CH:22]=[NH+:23]C.CC[NH2:10].CCN.C[NH+]=CC=C

OrbPairId : 679960, Prediction : 4.839233
CC[NH2:10].CCN.C[NH+:21]=[CH:20]C=C.C[NH+]=CC=C

OrbPairId : 679900, Prediction : 6.544925

OPReactantPairId: 3082, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

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

OrbPairId : 2605, Prediction : 7.419226

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

OrbPairId : 4694111, Prediction : 16.711675
[H-].[H-:10].C[C:20](=[O:21])OC(=O)CCCCO.CC(=O)OC(=O)CCCCO

OrbPairId : 4693463, Prediction : 17.139380

OPReactantPairId: 3068, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

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

OrbPairId : 2585, Prediction : 5.829437

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

OrbPairId : 4640058, Prediction : 8.945002

OPReactantPairId: 3018, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
[H-].[H-:10].[H:20][CH:21](c1ccccc1)[C:22](=[O:23])C.CC(=O)Cc1ccccc1

OrbPairId : 2518, Prediction : 6.012477

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

OrbPairId : 4470438, Prediction : 10.116356

OPReactantPairId: 1410, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC[NH2:10].CCN.C[CH:20]=[N+:21](C)C.CC=[N+](C)C

OrbPairId : 540, Prediction : 4.879019

Neg data
[H:20][CH2:21][CH:22]=[N+:23](C)C.CC[NH2:10].CCN.CC=[N+](C)C

OrbPairId : 39462, Prediction : 8.420907

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 : 12.030877

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

OrbPairId : 2065697, Prediction : 14.143806

OPReactantPairId: 2124, ReactionConditionsId: 6

NumPos: 1, numNeg: 13

Pos data
[H:20][c:21]1cccc([c:22]1[Br:23])C.Cc1ccccc1Br.[NH2-:10].[NH2-]

OrbPairId : 1315, Prediction : -4.300879

Neg data
[H:20][c:21]1cccc(c1Br)C.Cc1ccccc1Br.[NH2-:10].[NH2-]

OrbPairId : 1700832, Prediction : -3.469660
[H:20][CH2:21]c1ccccc1Br.Cc1ccccc1Br.[NH2-:10].[NH2-]

OrbPairId : 1700793, Prediction : 8.022634
[H:23][c:22]1ccc[c:20]([c:21]1C)Br.Cc1ccccc1Br.[NH2-:10].[NH2-]

OrbPairId : 1700718, Prediction : 2.878907
C[c:21]1[cH:22][cH:23]cc[c:20]1Br.Cc1ccccc1Br.[NH2-:10].[NH2-]

OrbPairId : 1700594, Prediction : 9.318847
Cc1[cH:23][cH:22][cH:21][cH:20]c1Br.Cc1ccccc1Br.[NH2-:10].[NH2-]

OrbPairId : 1700367, Prediction : 0.346705
Cc1cc[cH:21][cH:20]c1Br.Cc1ccccc1Br.[NH2-:10].[NH2-]

OrbPairId : 1699849, Prediction : -2.180732
[H:20][c:21]1ccc[c:23]([c:22]1Br)C.Cc1ccccc1Br.[NH2-:10].[NH2-]

OrbPairId : 1699684, Prediction : -1.490658
C[c:21]1cccc[c:20]1Br.Cc1ccccc1Br.[NH2-:10].[NH2-]

OrbPairId : 1699596, Prediction : 8.161732
[H:20][CH2:21][c:22]1cccc[c:23]1Br.Cc1ccccc1Br.[NH2-:10].[NH2-]

OrbPairId : 1699481, Prediction : 8.856202
[H:20][CH2:21][c:22]1[cH:23]cccc1Br.Cc1ccccc1Br.[NH2-:10].[NH2-]

OrbPairId : 1699405, Prediction : 2.542975
[H:23][CH2:22][c:21]1cccc[c:20]1Br.Cc1ccccc1Br.[NH2-:10].[NH2-]

OrbPairId : 1699281, Prediction : 3.009091
[H:21][CH2:20]c1ccccc1Br.Cc1ccccc1Br.[NH2-:10].[NH2-]

OrbPairId : 1699236, Prediction : 2.059895
[CH3:20][c:21]1ccccc1Br.Cc1ccccc1Br.[NH2-:10].[NH2-]

OrbPairId : 1699196, Prediction : 6.655965

OPReactantPairId: 1943, ReactionConditionsId: 8

NumPos: 3, numNeg: 1

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

OrbPairId : 2009, Prediction : 15.452314
[H:20][CH2:21][C:22](=[OH+:23])CC.CCC(=[OH+])C.[OH2:10].O

OrbPairId : 2007, Prediction : 7.820178
[H:20][CH:21](C)[C:22](=[OH+:23])C.CCC(=[OH+])C.[OH2:10].O

OrbPairId : 2006, Prediction : 8.450876

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

OrbPairId : 1187680, Prediction : 15.032832

OPReactantPairId: 1687, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

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

OrbPairId : 840, Prediction : 4.171375

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

OrbPairId : 575380, Prediction : 4.351752
[H:20][O+:21]=C(C)C=C.CC[OH:10].CCO.CC(=[OH+])C=C

OrbPairId : 512994, Prediction : 7.095866
CC[OH:10].CCO.C[C:20](=[OH+:21])C=C.CC(=[OH+])C=C

OrbPairId : 511905, Prediction : 6.598799

OPReactantPairId: 1604, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

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

OrbPairId : 754, Prediction : 10.965022
[H:20][C:21](C)(CC)[C+:22](C)CC.CCC(C)[C+](C)CC.CC[OH:10].CCO

OrbPairId : 752, Prediction : 11.837918

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

OrbPairId : 546913, Prediction : 12.553423

OPReactantPairId: 3044, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

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

OrbPairId : 2553, Prediction : 5.700617

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

OrbPairId : 4559518, Prediction : 11.325666

OPReactantPairId: 2563, ReactionConditionsId: 6

NumPos: 2, numNeg: 18

Pos data
[H:20][c:21]1ccnc[c:22]1[Cl:23].c1cc(cnc1)Cl.[NH2-:10].[NH2-]

OrbPairId : 1804, Prediction : -4.112540
[H:20][c:21]1[c:22](cccn1)[Cl:23].c1cc(cnc1)Cl.[NH2-:10].[NH2-]

OrbPairId : 1805, Prediction : -5.079832

Neg data
[H:20][c:21]1ccncc1Cl.c1cc(cnc1)Cl.[NH2-:10].[NH2-]

OrbPairId : 3113595, Prediction : -1.353306
[H:20][c:21]1c(cccn1)Cl.c1cc(cnc1)Cl.[NH2-:10].[NH2-]

OrbPairId : 3113570, Prediction : -2.596155
[H:20][c:21]1ccc(cn1)Cl.c1cc(cnc1)Cl.[NH2-:10].[NH2-]

OrbPairId : 3113529, Prediction : -2.006010
c1c[c:21](cnc1)[Cl:20].c1cc(cnc1)Cl.[NH2-:10].[NH2-]

OrbPairId : 3113477, Prediction : 7.320123
[H:23][c:22]1[cH:21][cH:20]ncc1Cl.c1cc(cnc1)Cl.[NH2-:10].[NH2-]

OrbPairId : 3113422, Prediction : -4.731179
[cH:21]1[cH:22][c:23](cn[cH:20]1)Cl.c1cc(cnc1)Cl.[NH2-:10].[NH2-]

OrbPairId : 3113334, Prediction : 3.478238
c1[cH:20][c:21](cnc1)Cl.c1cc(cnc1)Cl.[NH2-:10].[NH2-]

OrbPairId : 3113301, Prediction : -0.646117
[H:20][c:21]1[c:22]([cH:23]ccn1)Cl.c1cc(cnc1)Cl.[NH2-:10].[NH2-]

OrbPairId : 3113189, Prediction : -4.038786
c1[cH:21][c:20](cnc1)Cl.c1cc(cnc1)Cl.[NH2-:10].[NH2-]

OrbPairId : 3113121, Prediction : 9.178246
c1[cH:20][c:21]([cH:22][n:23]c1)Cl.c1cc(cnc1)Cl.[NH2-:10].[NH2-]

OrbPairId : 3112963, Prediction : 2.261220
c1cc([cH:20][n:21]c1)Cl.c1cc(cnc1)Cl.[NH2-:10].[NH2-]

OrbPairId : 3112913, Prediction : 2.929808
[H:20][c:21]1ccc([cH:23][n:22]1)Cl.c1cc(cnc1)Cl.[NH2-:10].[NH2-]

OrbPairId : 3112894, Prediction : -0.267774
[H:23][c:22]1ccc([cH:20][n:21]1)Cl.c1cc(cnc1)Cl.[NH2-:10].[NH2-]

OrbPairId : 3112693, Prediction : -1.898546
[cH:23]1cc([cH:20][n:21][cH:22]1)Cl.c1cc(cnc1)Cl.[NH2-:10].[NH2-]

OrbPairId : 3112605, Prediction : 4.679698
[cH:21]1cc(cn[cH:20]1)Cl.c1cc(cnc1)Cl.[NH2-:10].[NH2-]

OrbPairId : 3112534, Prediction : 1.279901
[H:23][c:22]1[cH:21][c:20](cnc1)Cl.c1cc(cnc1)Cl.[NH2-:10].[NH2-]

OrbPairId : 3112433, Prediction : 2.642275
[H:20][c:21]1[cH:22][cH:23]ncc1Cl.c1cc(cnc1)Cl.[NH2-:10].[NH2-]

OrbPairId : 3112381, Prediction : -3.014823
[cH:22]1[cH:21][c:20](cn[cH:23]1)Cl.c1cc(cnc1)Cl.[NH2-:10].[NH2-]

OrbPairId : 3112341, Prediction : 10.302037

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 : 4.435054

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

OrbPairId : 2939267, Prediction : 4.665610

OPReactantPairId: 3085, ReactionConditionsId: 6

NumPos: 1, numNeg: 5

Pos data
[H-].[H-:10].[H:20][CH2:21][CH:22]=[CH:23][C:24](=[O:25])C.CC=CC(=O)C

OrbPairId : 2610, Prediction : 6.128533

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

OrbPairId : 4697702, Prediction : 10.511263
[H-].[H-:10].CC=C[C:20](=[O:21])C.CC=CC(=O)C

OrbPairId : 4697661, Prediction : 10.764231
[H-].[H-:10].[H:20][CH2:21][CH:22]=[CH:23]C(=O)C.CC=CC(=O)C

OrbPairId : 4697146, Prediction : 6.831940
[H-].[H-:10].C[CH:20]=[CH:21]C(=O)C.CC=CC(=O)C

OrbPairId : 4697091, Prediction : 7.769014
[H-].[H-:10].[CH3:20][CH:21]=CC(=O)C.CC=CC(=O)C

OrbPairId : 4696820, Prediction : 7.114669

OPReactantPairId: 3090, ReactionConditionsId: 6

NumPos: 1, numNeg: 3

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

OrbPairId : 2615, Prediction : 11.465511

Neg data
[H-].[H-:10].[H:20][O:21]C(=CC(=O)O)Cc1ccccc1.c1ccc(cc1)CC(=CC(=O)O)O

OrbPairId : 4712790, Prediction : 13.388540
[H-].[H-:10].c1ccc(cc1)C[C:20](=[CH:21][C:22](=[O:23])O)O.c1ccc(cc1)CC(=CC(=O)O)O

OrbPairId : 4711485, Prediction : 11.886597
[H-].[H-:10].[H:20][O:21][C:22](=[CH:23]C(=O)O)Cc1ccccc1.c1ccc(cc1)CC(=CC(=O)O)O

OrbPairId : 4710850, Prediction : 11.624487

OPReactantPairId: 2564, ReactionConditionsId: 6

NumPos: 2, numNeg: 8

Pos data
C1=CN=C[C:20]#[C:21]1.C1=CN=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 1807, Prediction : 9.477884
C1=CN=C[C:21]#[C:20]1.C1=CN=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 1806, Prediction : 9.113665

Neg data
[H:20][C:21]1=NC=CC#C1.C1=CN=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 3034505, Prediction : 10.375723
[CH:21]1=[CH:20]N=C[C:23]#[C:22]1.C1=CN=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 3034386, Prediction : 11.003808
[H:20][C:21]1=NC=C[C:23]#[C:22]1.C1=CN=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 3034345, Prediction : 10.750417
C1=C[N:23]=[CH:22][C:21]#[C:20]1.C1=CN=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 3034236, Prediction : 11.476906
C1=C[N:21]=[CH:20]C#C1.C1=CN=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 3034208, Prediction : 14.426047
[H:23][C:22]1=CC#C[CH:20]=[N:21]1.C1=CN=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 3034041, Prediction : 9.374687
[CH:23]1=[CH:22][N:21]=[CH:20]C#C1.C1=CN=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 3033965, Prediction : 15.394690
[CH:22]1=[CH:23]N=C[C:20]#[C:21]1.C1=CN=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 3033827, Prediction : 11.371790

OPReactantPairId: 2085, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

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

OrbPairId : 2889, Prediction : 12.137719

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

OrbPairId : 1588938, Prediction : 12.433925

OPReactantPairId: 3060, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
[H-].[H-:10].[H:20][O:21]CCCCCCBr.C(CCCBr)CCO

OrbPairId : 2575, Prediction : 7.395443

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

OrbPairId : 4619663, Prediction : 13.042656

OPReactantPairId: 1735, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC[C:20](=[NH2+:21])OCC.CCC(=[NH2+])OCC.CC[OH:10].CCO

OrbPairId : 890, Prediction : 9.423088

Neg data
CC[C:20](=[NH2+:21])[O:10]CC.CCC(=[NH2+])OCC.CCO.CCO

OrbPairId : 747234, Prediction : 10.280163

OPReactantPairId: 2538, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 2484, Prediction : 6.828407

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

OrbPairId : 2947835, Prediction : 9.997430

OPReactantPairId: 3078, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

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

OrbPairId : 2600, Prediction : 8.049985

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

OrbPairId : 4675828, Prediction : 9.787097

OPReactantPairId: 2108, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
[H:20][CH:21](C)[C:22](C)(Br)[Br:23].CCC(C)(Br)Br.[NH2-:10].[NH2-]

OrbPairId : 1297, Prediction : 9.885809

Neg data
CC[C:20](C)([Br:21])Br.CCC(C)(Br)Br.[NH2-:10].[NH2-]

OrbPairId : 1588831, Prediction : 13.087002

OPReactantPairId: 3063, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

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

OrbPairId : 2579, Prediction : 9.305838

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

OrbPairId : 4624578, Prediction : 17.456512
[H-].[H-:10].C[C:20](=[O:21])OC(=O)CO.CC(=O)OC(=O)CO

OrbPairId : 4624095, Prediction : 17.201549

OPReactantPairId: 3581, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 3355, Prediction : 13.934555

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

OrbPairId : 6919771, Prediction : 15.568728

OPReactantPairId: 1972, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

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

OrbPairId : 2796, Prediction : 13.792488

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

OrbPairId : 1305010, Prediction : 14.011629

OPReactantPairId: 3049, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

Pos data
CC1[CH:20]([O:21]1)CCCC[O-:10].CC1C(O1)CCCC[O-]

OrbPairId : 2562, Prediction : 1.991168

Neg data
[H:20][C:21]1(C(O1)C)CCCC[O-:10].CC1C(O1)CCCC[O-]

OrbPairId : 4753934, Prediction : 2.097817
C[CH:20]1C([O:21]1)CCCC[O-:10].CC1C(O1)CCCC[O-]

OrbPairId : 4747675, Prediction : 2.856168

OPReactantPairId: 3094, ReactionConditionsId: 6

NumPos: 1, numNeg: 3

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

OrbPairId : 2621, Prediction : 4.969656

Neg data
[H-].[H-:10].C[C:21]#[CH:20].CC#C

OrbPairId : 4720673, Prediction : 8.456061
[H-].[H-:10].C[C:20]#[CH:21].CC#C

OrbPairId : 4720599, Prediction : 7.464195
[H-].[H-:10].[CH3:20][C:21]#C.CC#C

OrbPairId : 4720465, Prediction : 5.407773

OPReactantPairId: 3021, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

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

OrbPairId : 2521, Prediction : 6.164177

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

OrbPairId : 4477245, Prediction : 11.003214

OPReactantPairId: 3011, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
[H-].[H-:10].[H:20][O:21]CCC1CO1.C1C(O1)CCO

OrbPairId : 2503, Prediction : 7.496304

Neg data
[H-].[H-:10].[CH2:20]1C([O:21]1)CCO.C1C(O1)CCO

OrbPairId : 4448523, Prediction : 7.701950

OPReactantPairId: 3008, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

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

OrbPairId : 2499, Prediction : 5.652589

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

OrbPairId : 4881387, Prediction : 10.493423

OPReactantPairId: 3003, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
[H-].[H-:10].[H:20][O:21]CCCCCC1CO1.C1C(O1)CCCCCO

OrbPairId : 2489, Prediction : 7.453571

Neg data
[H-].[H-:10].[CH2:20]1C([O:21]1)CCCCCO.C1C(O1)CCCCCO

OrbPairId : 4390506, Prediction : 7.652945

OPReactantPairId: 3000, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

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

OrbPairId : 2481, Prediction : 7.403301

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

OrbPairId : 4382369, Prediction : 16.697721
[H-].[H-:10].C[C:20](=[O:21])OC(=O)CCCCCO.CC(=O)OC(=O)CCCCCO

OrbPairId : 4381745, Prediction : 17.124288

OPReactantPairId: 3002, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 2488, Prediction : 2.304883

Neg data
CC(C[OH:10])Br.C[CH:20](CO)[Br:21]

OrbPairId : 4424345, Prediction : 6.103042
C[CH:20](C[OH:10])[Br:21].CC(CO)Br

OrbPairId : 4424258, Prediction : 3.821680

OPReactantPairId: 3061, ReactionConditionsId: 6

NumPos: 1, numNeg: 6

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

OrbPairId : 2576, Prediction : 3.393304

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

OrbPairId : 4619498, Prediction : 6.753634
[H-].[H-:10].CC(C)([C:20]#[N:21])O.CC(C)(C#N)O

OrbPairId : 4619318, Prediction : 8.829583
[H-].[H-:10].[H:20][CH2:21][C:22](C)(C#N)[OH:23].CC(C)(C#N)O

OrbPairId : 4619121, Prediction : 4.673458
[H-].[H-:10].C[C:20](C)(C#N)[OH:21].CC(C)(C#N)O

OrbPairId : 4619065, Prediction : 4.409562
[H-].[H-:10].[H:20][CH2:21][C:22](C)([C:23]#N)O.CC(C)(C#N)O

OrbPairId : 4618915, Prediction : 3.687534
[H-].[H-:10].[CH3:20][C:21](C)(C#N)O.CC(C)(C#N)O

OrbPairId : 4618394, Prediction : 5.578613

OPReactantPairId: 1884, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

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

OrbPairId : 1365, Prediction : -0.622569

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

OrbPairId : 1069537, Prediction : -0.344631
CC[NH2:10].CCN.[CH2:20]=[CH:21][C:22](=[O:23])O.C=CC(=O)O

OrbPairId : 995999, Prediction : 0.526535

OPReactantPairId: 2342, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
[H:20][CH:21](C#N)[N+](=O)[O-].C(C#N)[N+](=O)[O-].[NH2-:10].[NH2-]

OrbPairId : 1555, Prediction : 17.911531

Neg data
[H:20][CH:21]([C:22]#[N:23])[N+](=O)[O-].C(C#N)[N+](=O)[O-].[NH2-:10].[NH2-]

OrbPairId : 2151146, Prediction : 18.490775

OPReactantPairId: 2999, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

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

OrbPairId : 2480, Prediction : 9.085117

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

OrbPairId : 4377884, Prediction : 16.626332
[H-].[H-:10].C[C:20](=[O:21])OC(=O)O.CC(=O)OC(=O)O

OrbPairId : 4377450, Prediction : 14.849242

OPReactantPairId: 2121, ReactionConditionsId: 6

NumPos: 1, numNeg: 4

Pos data
[H:20][CH:21](C[O-])[CH2:22][Br:23].C(C[O-])CBr.[NH2-:10].[NH2-]

OrbPairId : 1312, Prediction : 4.345642

Neg data
C(C[O-:10])CBr.C(C[O-])[CH2:20][Br:21].[NH2-].[NH2-]

OrbPairId : 1577240, Prediction : 10.900728
C(C[O-:10])[CH2:20][Br:21].C(C[O-])CBr.[NH2-].[NH2-]

OrbPairId : 1577183, Prediction : 9.666997
C(C[O-])[CH2:20][Br:21].C(C[O-])CBr.[NH2-:10].[NH2-]

OrbPairId : 1559514, Prediction : 14.993480
[H:23][CH:22](C[O-])[CH:21]([H:20])Br.C(C[O-])CBr.[NH2-:10].[NH2-]

OrbPairId : 1559126, Prediction : 4.807329

OPReactantPairId: 3004, ReactionConditionsId: 1

NumPos: 2, numNeg: 3

Pos data
CC[CH+:20]O.CC[CH+]O.CC(C[OH:10])Br.CC(CO)Br

OrbPairId : 2491, Prediction : 18.151722
[H:20][CH:21](C)[CH+:22]O.CC[CH+]O.CC(C[OH:10])Br.CC(CO)Br

OrbPairId : 2490, Prediction : 13.493393

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

OrbPairId : 4448299, Prediction : 13.666740
CC[CH+:20][OH:10].CC[CH+]O.CC(CO)Br.CC(CO)Br

OrbPairId : 4485636, Prediction : 15.437987
CC[CH+:20]O.CC[CH+]O.CC([CH2:11][OH:10])Br.CC(CO)Br

OrbPairId : 4426249, Prediction : 13.658802

OPReactantPairId: 3648, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 3432, Prediction : 16.138521

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

OrbPairId : 7137397, Prediction : 16.600984

OPReactantPairId: 1730, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC[C:20]#[NH+:21].CCC#[NH+].CC[OH:10].CCO

OrbPairId : 886, Prediction : 5.269264

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

OrbPairId : 610814, Prediction : 8.308738

OPReactantPairId: 2523, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
C[N:23]=[CH:22][CH:21]=[CH2:20].CN=CC=C.[C-:10]#N.[C-]#N

OrbPairId : 2514, Prediction : 11.953327

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

OrbPairId : 2903458, Prediction : 12.078817
C[N:21]=[CH:20]C=C.CN=CC=C.[C-:10]#N.[C-]#N

OrbPairId : 2902889, Prediction : 14.713058

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 : 3.530370

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

OrbPairId : 339428, Prediction : 6.487386

OPReactantPairId: 2979, ReactionConditionsId: 1

NumPos: 1, numNeg: 6

Pos data
[CH2:11]=[CH:10][CH+:20]c1ccccc1.C=C[CH+]c1ccccc1

OrbPairId : 2336, Prediction : 3.564162

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

OrbPairId : 4568627, Prediction : 3.814164
C=C[CH+:20]c1c[cH:13][cH:12][cH:11][cH:10]1.C=C[CH+]c1ccccc1

OrbPairId : 4503661, Prediction : 3.944121
C=C[CH+:20]c1c[cH:11][cH:10]cc1.C=C[CH+]c1ccccc1

OrbPairId : 4496093, Prediction : 5.736003
C=C[CH+][c:13]1[cH:12][cH:11][cH:10]cc1.C=C[CH+:20]c1ccccc1

OrbPairId : 4428680, Prediction : 3.633128
C=C[CH+:20][c:13]1[cH:12][cH:11][cH:10]cc1.C=C[CH+]c1ccccc1

OrbPairId : 4428605, Prediction : 8.665698
C=C[CH+:20][c:11]1[cH:10]cccc1.C=C[CH+]c1ccccc1

OrbPairId : 4420334, Prediction : 7.654672

OPReactantPairId: 1823, ReactionConditionsId: 1

NumPos: 1, numNeg: 4

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

OrbPairId : 987, Prediction : 1.084029

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

OrbPairId : 850091, Prediction : 9.504094
CC[OH:10].CCO.C=C[C:20]#[NH+:21].C=CC#[NH+]

OrbPairId : 849705, Prediction : 6.693425
[H:20][N+:21]#C[CH:11]=[CH2:10].CCO.CCO.C=CC#[NH+]

OrbPairId : 796098, Prediction : 2.973495
CCO.CCO.[CH2:10]=[CH:11][C:20]#[NH+:21].C=CC#[NH+]

OrbPairId : 795425, Prediction : 5.287691

OPReactantPairId: 3023, ReactionConditionsId: 6

NumPos: 1, numNeg: 6

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

OrbPairId : 2523, Prediction : -9.296056

Neg data
[H-].[H-].[CH3:21][CH2:20][NH:10]CC.CCNCC

OrbPairId : 4496438, Prediction : -6.289191
[H-].[H-:10].[H:20][CH:21](C)NCC.CCNCC

OrbPairId : 4480247, Prediction : 0.443407
[H-].[H-:10].[H:20][CH:21](C)[NH:22][CH2:23]C.CCNCC

OrbPairId : 4479715, Prediction : -4.105417
[H-].[H-:10].C[CH2:20][NH:21]CC.CCNCC

OrbPairId : 4479474, Prediction : 4.199713
[H-].[H-:10].[CH3:21][CH2:20]NCC.CCNCC

OrbPairId : 4479396, Prediction : 1.274107
[H-].[H-:10].[H:23][CH2:22][CH:21]([H:20])NCC.CCNCC

OrbPairId : 4479353, Prediction : -8.822011

OPReactantPairId: 3066, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
[H-].[H-:10].[H:20][O:21]c1ccccc1.c1ccc(cc1)O

OrbPairId : 2587, Prediction : 7.255688

Neg data
[H-].[H-:10].[H:20][O:21][c:22]1[cH:23]cccc1.c1ccc(cc1)O

OrbPairId : 4823091, Prediction : 7.256788

OPReactantPairId: 3038, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

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

OrbPairId : 2547, Prediction : 4.840287

Neg data
[H-].[H-:10].CC(=O)[O:21][CH3:20].CC(=O)OC

OrbPairId : 4535413, Prediction : 6.368788
[H-].[H-:10].C[C:20](=[O:21])OC.CC(=O)OC

OrbPairId : 4535071, Prediction : 11.008187

OPReactantPairId: 1645, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 798, Prediction : -2.380536

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

OrbPairId : 427422, Prediction : -1.550940

OPReactantPairId: 3360, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
[H:20][CH2:21]C#N.CC[O-:10].CC[O-].CC#N

OrbPairId : 3114, Prediction : 5.738572

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

OrbPairId : 6075934, Prediction : 8.341038
CC[O-:10].CC[O-].[CH3:20][C:21]#N.CC#N

OrbPairId : 6075780, Prediction : 5.770305

OPReactantPairId: 3040, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

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

OrbPairId : 2549, Prediction : 13.361530

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

OrbPairId : 4544776, Prediction : 17.686427

OPReactantPairId: 2692, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 1947, Prediction : 13.557165

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

OrbPairId : 3510086, Prediction : 14.516767

OPReactantPairId: 1731, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 887, Prediction : 15.723617

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

OrbPairId : 661669, Prediction : 15.936964

OPReactantPairId: 3051, ReactionConditionsId: 6

NumPos: 1, numNeg: 4

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

OrbPairId : 2564, Prediction : 5.715628

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

OrbPairId : 4600942, Prediction : 8.254416
[H-].[H-:10].[H:20][CH:21](C(C)O)[CH:22](C)[Br:23].CC(CC(C)Br)O

OrbPairId : 4600287, Prediction : 10.305319
[H-].[H-:10].CC(C[CH:20](C)[Br:21])O.CC(CC(C)Br)O

OrbPairId : 4600215, Prediction : 11.200660
[H-].[H-:10].[H:20][CH:21]([CH:22](C)[OH:23])C(C)Br.CC(CC(C)Br)O

OrbPairId : 4599391, Prediction : 6.195351

OPReactantPairId: 3205, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

Pos data
CCO[C:20](=[OH+:21])C(C)C(=O)OCC.CCOC(=[OH+])C(C)C(=O)OCC.[OH2:10].O

OrbPairId : 2912, Prediction : 16.955561
[H:20][O+:21]=C(C(C)C(=O)OCC)OCC.CCOC(=[OH+])C(C)C(=O)OCC.[OH2:10].O

OrbPairId : 2906, Prediction : 13.434223

Neg data
[H:20][C:21](C)([C:22](=[OH+:23])OCC)C(=O)OCC.CCOC(=[OH+])C(C)C(=O)OCC.[OH2:10].O

OrbPairId : 5535512, Prediction : 14.316563

OPReactantPairId: 1459, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC[OH:10].CCO.C[CH:20]1C[OH+:21]1.CC1C[OH+]1

OrbPairId : 591, Prediction : 8.783339

Neg data
[H:20][O+:21]1CC1C.CC[OH:10].CCO.CC1C[OH+]1

OrbPairId : 45052, Prediction : 9.107084

OPReactantPairId: 3069, ReactionConditionsId: 6

NumPos: 1, numNeg: 4

Pos data
[H-].[H-:10].[H:20][O:21]CC1CO1.C1C(O1)CO

OrbPairId : 2588, Prediction : 7.572546

Neg data
[H-].[H-:10].[H:20][C:21]1(CO1)CO.C1C(O1)CO

OrbPairId : 4643043, Prediction : 8.435812
[H-].[H-:10].C1[CH:20](O1)[CH2:21]O.C1C(O1)CO

OrbPairId : 4642251, Prediction : 7.823782
[H-].[H-:10].C1[CH:20]([O:21]1)CO.C1C(O1)CO

OrbPairId : 4642125, Prediction : 10.463025
[H-].[H-:10].[CH2:20]1C([O:21]1)CO.C1C(O1)CO

OrbPairId : 4641833, Prediction : 7.896219

OPReactantPairId: 1463, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

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

OrbPairId : 595, Prediction : 4.284240

Neg data
CCO.CCO.[CH2:10]=[CH:11][CH:20]=[OH+:21].C=CC=[OH+]

OrbPairId : 51185, Prediction : 5.128798
[H:20][O+:21]=CC=C.CC[OH:10].CCO.C=CC=[OH+]

OrbPairId : 38713, Prediction : 7.436643
CC[OH:10].CCO.C=C[CH:20]=[OH+:21].C=CC=[OH+]

OrbPairId : 37963, Prediction : 7.094822

OPReactantPairId: 2034, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
[H:20][OH2+:21].C[N:10]=CC=C.CN=CC=C.[OH3+]

OrbPairId : 1216, Prediction : 3.744431

Neg data
[H:20][OH2+:21].CN=C[CH:11]=[CH2:10].CN=CC=C.[OH3+]

OrbPairId : 1420587, Prediction : 8.297017
[H:20][OH2+:21].CN=C[CH:10]=[CH2:11].CN=CC=C.[OH3+]

OrbPairId : 1409351, Prediction : 7.431175

OPReactantPairId: 2361, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 2325, Prediction : 4.550446

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

OrbPairId : 2309041, Prediction : 5.004494
[H:20][C:21](C)(CC[O-:10])[C:22](=[O:23])C.CC(CC[O-])C(=O)C

OrbPairId : 2308871, Prediction : 5.321493

OPReactantPairId: 2448, ReactionConditionsId: 6

NumPos: 1, numNeg: 3

Pos data
[H:20][CH:21](CC#[C-])[CH2:22][Br:23].[C-]#CCCCBr.[NH2-:10].[NH2-]

OrbPairId : 1677, Prediction : 11.577708

Neg data
[C-]#CCC[CH2:20][Br:21].[C-]#CCCCBr.[NH2-:10].[NH2-]

OrbPairId : 2649438, Prediction : 14.800478
[C-:11]#[C:10]CCCBr.[C-]#CCC[CH2:20][Br:21].[NH2-].[NH2-]

OrbPairId : 2626625, Prediction : 13.821232
[C-:11]#[C:10]CC[CH2:20][Br:21].[C-]#CCCCBr.[NH2-].[NH2-]

OrbPairId : 2626586, Prediction : 12.377298

OPReactantPairId: 3062, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
[H-].[H-:10].[H:20][O:21]CCCCBr.C(CCBr)CO

OrbPairId : 2578, Prediction : 7.427336

Neg data
[H-].[H-:10].C(C[CH2:20][Br:21])CO.C(CCBr)CO

OrbPairId : 4625301, Prediction : 13.063618

OPReactantPairId: 2481, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
CC[NH2:10].CCN.C[N:23]=[CH:22][CH:21]=[CH2:20].CN=CC=C

OrbPairId : 1714, Prediction : -4.402580

Neg data
CC[NH2:10].CCN.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 2664987, Prediction : -0.411425

OPReactantPairId: 2464, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 1697, Prediction : 12.036983

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

OrbPairId : 2749657, Prediction : 12.925169

OPReactantPairId: 3367, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 3121, Prediction : 9.619624

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

OrbPairId : 6191321, Prediction : 11.860094

OPReactantPairId: 1582, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC(=O)CC[CH:20]([OH2+:21])[O:10]CCO.CC(=O)CCC([OH2+])OCCO

OrbPairId : 730, Prediction : 8.112544

Neg data
[H:20][OH+:21]C(CCC(=O)C)OCC[OH:10].CC(=O)CCC([OH2+])OCCO

OrbPairId : 618078, Prediction : 8.662801

OPReactantPairId: 3093, ReactionConditionsId: 6

NumPos: 1, numNeg: 7

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

OrbPairId : 2620, Prediction : 7.746401

Neg data
[H-].[H-].[H:20][CH:21]([c:22]1[cH:23]cccc1)C(=CC(=O)[O-:10])O.c1ccc(cc1)CC(=CC(=O)[O-])O

OrbPairId : 5278507, Prediction : 8.157413
[H-].[H-].[H:20][O:21]C(=CC(=O)[O-])Cc1ccccc1.c1ccc(cc1)CC(=CC(=O)[O-:10])O

OrbPairId : 5286022, Prediction : 8.058336
[H-].[H-].[H:20][O:21]C(=CC(=O)[O-:10])Cc1ccccc1.c1ccc(cc1)CC(=CC(=O)[O-])O

OrbPairId : 5285948, Prediction : 11.023043
[H-].[H-].c1ccc(cc1)CC(=C[C:20](=[O:21])[O-:10])O.c1ccc(cc1)CC(=CC(=O)[O-])O

OrbPairId : 5283819, Prediction : 9.520666
[H-].[H-].c1ccc(cc1)CC(=[CH:21][C:20](=O)[O-:10])O.c1ccc(cc1)CC(=CC(=O)[O-])O

OrbPairId : 5283751, Prediction : 8.796683
[H-].[H-].[H:20][O:21][C:22](=[CH:23]C(=O)[O-:10])Cc1ccccc1.c1ccc(cc1)CC(=CC(=O)[O-])O

OrbPairId : 5282664, Prediction : 10.574379
[H-].[H-:10].c1cc[c:21](cc1)[CH2:20]C(=CC(=O)[O-])O.c1ccc(cc1)CC(=CC(=O)[O-])O

OrbPairId : 4718731, Prediction : 7.794456

OPReactantPairId: 3704, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 3497, Prediction : -0.843421

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

OrbPairId : 7448187, Prediction : -0.349939
[H:20][CH2:21][CH2:22][NH+:23](CC)C(C)(C)[O-].CC[NH+](CC)C(C)(C)[O-:10].CO.CO

OrbPairId : 7444752, Prediction : 0.626563

OPReactantPairId: 3019, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

Pos data
[H-].[H-:10].[H:20][N:21]1C(=O)c2ccccc2C1=O.c1ccc2c(c1)C(=O)NC2=O

OrbPairId : 2519, Prediction : 7.239596

Neg data
[H-].[H-:10].[H:20][N:21]1C(=O)c2ccccc2[C:22]1=[O:23].c1ccc2c(c1)C(=O)NC2=O

OrbPairId : 4477204, Prediction : 8.000427
[H-].[H-:10].c1ccc2c(c1)C(=O)N[C:20]2=[O:21].c1ccc2c(c1)C(=O)NC2=O

OrbPairId : 4477018, Prediction : 11.495742

OPReactantPairId: 2105, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

Pos data
c1c[cH:20][n:21]cc1.c1ccncc1.[NH2-:10].[NH2-]

OrbPairId : 1294, Prediction : 4.039128

Neg data
[cH:20]1[cH:21][cH:22][n:23]cc1.c1ccncc1.[NH2-:10].[NH2-]

OrbPairId : 1719807, Prediction : 4.675437
[cH:22]1[cH:23]cn[cH:20][cH:21]1.c1ccncc1.[NH2-:10].[NH2-]

OrbPairId : 1718770, Prediction : 5.191302

OPReactantPairId: 3371, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 3125, Prediction : 9.654467

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

OrbPairId : 6212199, Prediction : 10.704867

OPReactantPairId: 2442, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

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 : 0.211243

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 : 3.969473
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 2765497, Prediction : 2.372730
C[C:11](=[CH2:10])N1CCCC1.CC(=C)N1CCCC1.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 2698245, Prediction : 1.339099

OPReactantPairId: 2125, ReactionConditionsId: 6

NumPos: 2, numNeg: 4

Pos data
CC1=CC=C[C:20]#[C:21]1.CC1=CC=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 1317, Prediction : 9.165674
CC1=CC=C[C:21]#[C:20]1.CC1=CC=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 1316, Prediction : 9.000553

Neg data
CC1=C[CH:20]=[CH:21][C:22]#[C:23]1.CC1=CC=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 1754853, Prediction : 10.889831
CC1=C[CH:23]=[CH:22][C:21]#[C:20]1.CC1=CC=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 1754241, Prediction : 11.012237
C[C:22]1=[CH:23]C=C[C:20]#[C:21]1.CC1=CC=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 1753087, Prediction : 11.317714
[H:20][CH2:21][C:22]1=[CH:23]C=CC#C1.CC1=CC=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 1753010, Prediction : 9.039751

OPReactantPairId: 2149, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC[O-:10].CC[O-].CC1C[C:20]1=[O:21].CC1CC1=O

OrbPairId : 2439, Prediction : 6.274939

Neg data
[H:20][CH:21]1C([C:22]1=[O:23])C.CC[O-:10].CC[O-].CC1CC1=O

OrbPairId : 1623780, Prediction : 6.304718

OPReactantPairId: 1570, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 719, Prediction : 9.842759

Neg data
[H:20][Br:21].C[C:13](=[CH:12][c:11]1[cH:10]cccc1)C.CC(=Cc1ccccc1)C.Br

OrbPairId : 320429, Prediction : 9.927325
[H:20][Br:21].C[C:11](=[CH:10]c1ccccc1)C.CC(=Cc1ccccc1)C.Br

OrbPairId : 309074, Prediction : 13.373855

OPReactantPairId: 1819, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

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

OrbPairId : 980, Prediction : 11.521828
CC[OH:10].CCO.CC(C)[C+:20](C)C.CC(C)[C+](C)C

OrbPairId : 983, Prediction : 11.277838

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

OrbPairId : 905031, Prediction : 12.713652

OPReactantPairId: 3416, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 3176, Prediction : 8.521474

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

OrbPairId : 6336175, Prediction : 8.605618

OPReactantPairId: 1451, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 581, Prediction : 7.295701

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

OrbPairId : 241424, Prediction : 7.790968

OPReactantPairId: 2806, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 2072, Prediction : 14.438573

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

OrbPairId : 3819679, Prediction : 14.575792

OPReactantPairId: 2085, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 1273, Prediction : 12.263104

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

OrbPairId : 1583514, Prediction : 12.634747

OPReactantPairId: 2451, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

Pos data
[H:20][CH:21]1CC=CC([CH:22]1[Br:23])C.CC1C=CCCC1Br.[NH2-:10].[NH2-]

OrbPairId : 1680, Prediction : 9.735746

Neg data
[H:20][C:21]1(C=CCC[CH:22]1[Br:23])C.CC1C=CCCC1Br.[NH2-:10].[NH2-]

OrbPairId : 2969873, Prediction : 11.160938
CC1C=CCC[CH:20]1[Br:21].CC1C=CCCC1Br.[NH2-:10].[NH2-]

OrbPairId : 2969741, Prediction : 12.767439

OPReactantPairId: 3057, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

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

OrbPairId : 2570, Prediction : 7.433575

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

OrbPairId : 4612438, Prediction : 16.713752
[H-].[H-:10].C[C:20](=[O:21])OC(=O)CCCO.CC(=O)OC(=O)CCCO

OrbPairId : 4611892, Prediction : 17.154503

OPReactantPairId: 2122, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
c1cc[n:21][c:20](c1)Cl.c1ccnc(c1)Cl.[NH2-:10].[NH2-]

OrbPairId : 1313, Prediction : 11.229018

Neg data
c1[cH:23][cH:22][n:21][c:20](c1)Cl.c1ccnc(c1)Cl.[NH2-:10].[NH2-]

OrbPairId : 1562726, Prediction : 11.961823

OPReactantPairId: 2446, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
[H:20][O:21][C:1](=[CH:3]C(=O)Cl)Cc1ccccc1.c1ccc(cc1)CC(=CC(=O)Cl)O.[NH2-:10].[NH2-]

OrbPairId : 1675, Prediction : 16.805392

Neg data
c1ccc(cc1)CC(=C[C:20](=[O:21])Cl)O.c1ccc(cc1)CC(=CC(=O)Cl)O.[NH2-:10].[NH2-]

OrbPairId : 3741149, Prediction : 18.318046

OPReactantPairId: 3056, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
C1[CH:20]([O:21]1)CCCC[O-:10].C1C(O1)CCCC[O-]

OrbPairId : 2569, Prediction : 2.653068

Neg data
[CH2:20]1C([O:21]1)CCCC[O-:10].C1C(O1)CCCC[O-]

OrbPairId : 4714391, Prediction : 3.599869

OPReactantPairId: 3032, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

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

OrbPairId : 2534, Prediction : 12.899948

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

OrbPairId : 4519920, Prediction : 13.975289
[H-].[H-:10].[CH3:21][CH2:20][N+](=O)[O-].CC[N+](=O)[O-]

OrbPairId : 4519836, Prediction : 13.447912

OPReactantPairId: 2696, ReactionConditionsId: 3

NumPos: 1, numNeg: 3

Pos data
[Li:11][c:10]1ccccc1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 1951, Prediction : 13.250596

Neg data
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 5278605, Prediction : 14.620589
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 5276547, Prediction : 14.922482
[Li:11][c:10]1ccccc1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 5261835, Prediction : 13.368774

OPReactantPairId: 2219, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
[Li:11][c:10]1ccccc1.[Li]c1ccccc1.c1ccc(cc1)[C:20](=[O:21])C2CCC3(CC2)OCCO3.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 1425, Prediction : 12.547653

Neg data
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)[C:20](=[O:21])C2CCC3(CC2)OCCO3.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3341816, Prediction : 13.925824

OPReactantPairId: 2093, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
[H:20][CH2:21][C:22](C)(Br)[Br:23].CC(C)(Br)Br.[NH2-:10].[NH2-]

OrbPairId : 1282, Prediction : 9.738423

Neg data
C[C:20](C)([Br:21])Br.CC(C)(Br)Br.[NH2-:10].[NH2-]

OrbPairId : 1524940, Prediction : 13.854763

OPReactantPairId: 2708, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 2327, Prediction : 4.154138

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

OrbPairId : 3646531, Prediction : 5.216241

OPReactantPairId: 3072, ReactionConditionsId: 6

NumPos: 1, numNeg: 3

Pos data
[H-].[H-:10].[H:20][O:21]CCCBr.C(CO)CBr

OrbPairId : 2591, Prediction : 7.441181

Neg data
[H-].[H-:10].[H:20][CH:21](CO)CBr.C(CO)CBr

OrbPairId : 4662666, Prediction : 7.442356
[H-].[H-:10].[H:20][CH:21](CO)[CH2:22][Br:23].C(CO)CBr

OrbPairId : 4662514, Prediction : 9.765365
[H-].[H-:10].C(CO)[CH2:20][Br:21].C(CO)CBr

OrbPairId : 4662466, Prediction : 13.194526

OPReactantPairId: 3039, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

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

OrbPairId : 2548, Prediction : 5.198381

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

OrbPairId : 4544385, Prediction : 9.374956

OPReactantPairId: 3092, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
[H-].[H-:10].[H:20][O:21]CCBr.C(CBr)O

OrbPairId : 2618, Prediction : 8.271678

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

OrbPairId : 4713043, Prediction : 14.149948

OPReactantPairId: 3076, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

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

OrbPairId : 2596, Prediction : 7.439794

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

OrbPairId : 4804648, Prediction : 16.727877
[H-].[H-:10].C[C:20](=[O:21])OC(=O)CCO.CC(=O)OC(=O)CCO

OrbPairId : 4804173, Prediction : 17.170938

OPReactantPairId: 3071, ReactionConditionsId: 6

NumPos: 1, numNeg: 4

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

OrbPairId : 2590, Prediction : 3.395576

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

OrbPairId : 4713448, Prediction : 5.619999
[H-].[H-:10].CCC(C)[C:20]#[N:21].CCC(C)C#N

OrbPairId : 4713407, Prediction : 6.066287
[H-].[H-:10].C[CH2:21][CH:20](C)C#N.CCC(C)C#N

OrbPairId : 4712766, Prediction : 4.008271
[H-].[H-:10].[CH3:20][CH2:21]C(C)C#N.CCC(C)C#N

OrbPairId : 4712353, Prediction : 3.883366

OPReactantPairId: 3041, ReactionConditionsId: 6

NumPos: 1, numNeg: 4

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

OrbPairId : 2550, Prediction : 4.171696

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

OrbPairId : 4550611, Prediction : 6.382602
[H-].[H-:10].CC[C:20]#[N:21].CCC#N

OrbPairId : 4550572, Prediction : 6.336076
[H-].[H-:10].C[CH2:20][C:21]#N.CCC#N

OrbPairId : 4550406, Prediction : 5.576073
[H-].[H-:10].[CH3:21][CH2:20]C#N.CCC#N

OrbPairId : 4550348, Prediction : 5.765350

OPReactantPairId: 3116, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 2644, Prediction : 22.470113

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

OrbPairId : 4909193, Prediction : 24.394986

OPReactantPairId: 3020, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

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

OrbPairId : 2520, Prediction : 7.586330

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

OrbPairId : 4475833, Prediction : 8.991839
[H-].[H-:10].[CH2:20](C#N)[OH:21].C(C#N)O

OrbPairId : 4475585, Prediction : 9.206890

OPReactantPairId: 1464, ReactionConditionsId: 1

NumPos: 3, numNeg: 1

Pos data
CCC1CC[C+:20](C1)C.CCC1CC[C+](C1)C.CC[OH:10].CCO

OrbPairId : 598, Prediction : 11.050183
[H:20][CH:21]1C(CC[C+:22]1C)CC.CCC1CC[C+](C1)C.CC[OH:10].CCO

OrbPairId : 597, Prediction : 8.989870
[H:20][CH:21]1CC(C[C+:22]1C)CC.CCC1CC[C+](C1)C.CC[OH:10].CCO

OrbPairId : 596, Prediction : 8.609979

Neg data
CC[CH:11]1CC[C+:20]([CH2:10]1)C.CCC1CC[C+](C1)C.CCO.CCO

OrbPairId : 195598, Prediction : 9.298780

OPReactantPairId: 1395, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data
CCN[C:22](=[OH+:23])[CH:21]=[CH2:20].CCNC(=[OH+])C=C.CC[OH:10].CCO

OrbPairId : 524, Prediction : 4.111280

Neg data
CCN[C:20](=[OH+:21])[CH:11]=[CH2:10].CCNC(=[OH+])C=C.CCO.CCO

OrbPairId : 224324, Prediction : 4.815125
[H:20][O+:21]=C(C=C)NCC.CCNC(=[OH+])C=C.CC[OH:10].CCO

OrbPairId : 35005, Prediction : 7.234820
CCN[C:20](=[OH+:21])C=C.CCNC(=[OH+])C=C.CC[OH:10].CCO

OrbPairId : 33382, Prediction : 7.815319

OPReactantPairId: 2126, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

Pos data
[H:20][NH2:21].Cc1ccc[c-:10]c1N.Cc1ccc[c-]c1N.N

OrbPairId : 1318, Prediction : -4.103468

Neg data
[H:20][NH2:21].Cc1ccc[c-]c1[NH2:10].Cc1ccc[c-]c1N.N

OrbPairId : 1821515, Prediction : -3.076734
[H:20][NH2:21].Cc1ccc[c-]c1N.Cc1ccc[c-]c1N.[NH3:10]

OrbPairId : 1875540, Prediction : -1.633979

OPReactantPairId: 3083, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

Pos data
[H-].[H-:10].[H:20][CH2:21]c1ccccn1.Cc1ccccn1

OrbPairId : 2608, Prediction : 3.882548

Neg data
[H-].[H-:10].[H:20][CH2:21][c:22]1cccc[n:23]1.Cc1ccccn1

OrbPairId : 4863259, Prediction : 5.250949
[H-].[H-:10].[CH3:20][c:21]1ccccn1.Cc1ccccn1

OrbPairId : 4862874, Prediction : 4.891682

OPReactantPairId: 3557, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][CH2:21]C#N.CC#N.[OH-:10].[OH-]

OrbPairId : 3325, Prediction : 10.116529

Neg data
[H:20][CH2:21][C:22]#[N:23].CC#N.[OH-:10].[OH-]

OrbPairId : 6844453, Prediction : 12.084314

OPReactantPairId: 3487, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 3251, Prediction : 9.757856

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

OrbPairId : 6583381, Prediction : 12.037817

OPReactantPairId: 1445, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
CC[OH:10].CCO.CO[C:22](=[OH+:23])[CH:21]=[CH2:20].COC(=[OH+])C=C

OrbPairId : 575, Prediction : 4.547894

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

OrbPairId : 18199, Prediction : 5.076126
CC[OH:10].CCO.CO[C:20](=[OH+:21])C=C.COC(=[OH+])C=C

OrbPairId : 16996, Prediction : 8.777058

OPReactantPairId: 3016, ReactionConditionsId: 6

NumPos: 2, numNeg: 1

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

OrbPairId : 2516, Prediction : 9.823044
[H-].[H-:10].[H:20][CH:21]([C:22](=[O:23])C)C(=O)Cc1ccccc1.CC(=O)CC(=O)Cc1ccccc1

OrbPairId : 2513, Prediction : 9.836251

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

OrbPairId : 4465677, Prediction : 10.282609

OPReactantPairId: 1534, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC[OH:10].CCO.CC(C)[CH+:20]c1ccccc1.CC(C)[CH+]c1ccccc1

OrbPairId : 679, Prediction : 12.829419

Neg data
[H:20][C:21](C)(C)[CH+:22]c1ccccc1.CC[OH:10].CCO.CC(C)[CH+]c1ccccc1

OrbPairId : 183353, Prediction : 14.062770

OPReactantPairId: 1923, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
CCN(CC)[C:22](=[OH+:23])[CH:21]=[CH2:20].CCN(CC)C(=[OH+])C=C.CC[OH:10].CCO

OrbPairId : 1092, Prediction : 3.971512

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

OrbPairId : 1143958, Prediction : 7.197999
CCN(CC)[C:20](=[OH+:21])C=C.CCN(CC)C(=[OH+])C=C.CC[OH:10].CCO

OrbPairId : 1142403, Prediction : 5.656570

OPReactantPairId: 2119, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
[H:21][C:20]1(C=CC(=C[N-:10]1)C)N.CC1=C[N-]C(C=C1)N

OrbPairId : 1308, Prediction : 2.335038

Neg data
CC1=C[N-:10][CH:20](C=C1)[NH2:21].CC1=C[N-]C(C=C1)N

OrbPairId : 1598789, Prediction : 4.937421

OPReactantPairId: 2115, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
[H:20][CH2:21]c1ccncc1.Cc1ccncc1.[NH2-:10].[NH2-]

OrbPairId : 1304, Prediction : 8.020996

Neg data
[H:20][CH2:21][c:22]1[cH:23]cncc1.Cc1ccncc1.[NH2-:10].[NH2-]

OrbPairId : 1554065, Prediction : 9.997108

OPReactantPairId: 2499, ReactionConditionsId: 6

NumPos: 1, numNeg: 14

Pos data
[H:20][c:21]1cccc([c:22]1[Cl:23])C.Cc1ccccc1Cl.[NH2-:10].[NH2-]

OrbPairId : 1736, Prediction : -6.073048

Neg data
[H:20][c:21]1cccc(c1Cl)C.Cc1ccccc1Cl.[NH2-:10].[NH2-]

OrbPairId : 2859433, Prediction : -3.443905
[H:20][CH2:21]c1ccccc1Cl.Cc1ccccc1Cl.[NH2-:10].[NH2-]

OrbPairId : 2859401, Prediction : 8.112535
Cc1cccc[c:21]1[Cl:20].Cc1ccccc1Cl.[NH2-:10].[NH2-]

OrbPairId : 2859360, Prediction : 7.356261
[H:23][c:22]1ccc[c:20]([c:21]1C)Cl.Cc1ccccc1Cl.[NH2-:10].[NH2-]

OrbPairId : 2859314, Prediction : 3.449517
C[c:21]1[cH:22][cH:23]cc[c:20]1Cl.Cc1ccccc1Cl.[NH2-:10].[NH2-]

OrbPairId : 2859204, Prediction : 9.671302
Cc1[cH:23][cH:22][cH:21][cH:20]c1Cl.Cc1ccccc1Cl.[NH2-:10].[NH2-]

OrbPairId : 2859012, Prediction : 0.554273
Cc1cc[cH:21][cH:20]c1Cl.Cc1ccccc1Cl.[NH2-:10].[NH2-]

OrbPairId : 2858468, Prediction : -1.952264
[H:20][c:21]1ccc[c:23]([c:22]1Cl)C.Cc1ccccc1Cl.[NH2-:10].[NH2-]

OrbPairId : 2858318, Prediction : -1.468336
C[c:21]1cccc[c:20]1Cl.Cc1ccccc1Cl.[NH2-:10].[NH2-]

OrbPairId : 2858228, Prediction : 8.555363
[H:20][CH2:21][c:22]1cccc[c:23]1Cl.Cc1ccccc1Cl.[NH2-:10].[NH2-]

OrbPairId : 2858109, Prediction : 8.889361
[H:20][CH2:21][c:22]1[cH:23]cccc1Cl.Cc1ccccc1Cl.[NH2-:10].[NH2-]

OrbPairId : 2858019, Prediction : 2.600892
[H:23][CH2:22][c:21]1cccc[c:20]1Cl.Cc1ccccc1Cl.[NH2-:10].[NH2-]

OrbPairId : 2857882, Prediction : 3.378725
[H:21][CH2:20]c1ccccc1Cl.Cc1ccccc1Cl.[NH2-:10].[NH2-]

OrbPairId : 2857816, Prediction : 2.291969
[CH3:20][c:21]1ccccc1Cl.Cc1ccccc1Cl.[NH2-:10].[NH2-]

OrbPairId : 2857775, Prediction : 6.714684

OPReactantPairId: 3030, ReactionConditionsId: 1

NumPos: 2, numNeg: 3

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

OrbPairId : 2531, Prediction : 6.567722
CC[OH:10].CCO.CC(C)C(CC[C+:20](C)C)Cl.CC(C)C(CC[C+](C)C)Cl

OrbPairId : 2533, Prediction : 11.448244

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

OrbPairId : 4725473, Prediction : 7.656105
CCO.CCO.C[CH:11](C)[CH:10](CC[C+](C)C)Cl.CC(C)C(CC[C+:20](C)C)Cl

OrbPairId : 4565482, Prediction : 8.530791
CCO.CCO.C[CH:11](C)[CH:10](CC[C+:20](C)C)Cl.CC(C)C(CC[C+](C)C)Cl

OrbPairId : 4565415, Prediction : 8.241351

OPReactantPairId: 2242, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 1448, Prediction : 3.353865

Neg data
CCO[C:20](=[O:21])CCC(=O)C.CCOC(=O)CCC(=O)C.C[O-:10].C[O-]

OrbPairId : 1869758, Prediction : 4.994462