Misranked Orb Pair Display

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 : 11.167471

Neg data

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

OrbPairId : 4618478, Prediction : 16.411626

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 : 9.791586

Neg data

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

OrbPairId : 2937947, Prediction : 11.451316

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 : 17.026461

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 : 17.308389

OPReactantPairId: 1939, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 1110, Prediction : 18.134266

[H:20][C:21]1(CCCC[C+:22]1C)C.CC[OH:10].CCO.CC1CCCC[C+]1C

OrbPairId : 1107, Prediction : 17.033289

Neg data

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

OrbPairId : 1223148, Prediction : 19.317790

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 : 14.793961

Neg data

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

OrbPairId : 3168050, Prediction : 16.822347

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

OrbPairId : 3167776, Prediction : 19.362494

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 : 29.068624

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 : 29.741522

OPReactantPairId: 2440, ReactionConditionsId: 6

NumPos: 2, numNeg: 4

Pos data

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

OrbPairId : 1667, Prediction : 11.982613

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

OrbPairId : 1669, Prediction : 11.933705

Neg data

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

OrbPairId : 2821688, Prediction : 14.255502

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

OrbPairId : 2819901, Prediction : 12.457590

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

OrbPairId : 2819824, Prediction : 11.939045

C[C:20]1(CCCC1Br)[Br:21].CC1(CCCC1Br)Br.[NH2-:10].[NH2-]

OrbPairId : 2819730, Prediction : 14.455673

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 : 11.975638

Neg data

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

OrbPairId : 4689399, Prediction : 20.707383

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 : 15.935953

Neg data

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

OrbPairId : 1513061, Prediction : 21.034375

OPReactantPairId: 1636, ReactionConditionsId: 1

NumPos: 1, numNeg: 4

Pos data

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

OrbPairId : 788, Prediction : 5.084458

Neg data

CCO.CCO.C[NH+:21]=[CH:20][CH:11]=[CH2:10].C[NH+]=CC=C

OrbPairId : 468094, Prediction : 9.478840

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

OrbPairId : 391202, Prediction : 12.409433

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

OrbPairId : 390168, Prediction : 8.238844

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

OrbPairId : 390046, Prediction : 10.021774

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 : 23.075064

Neg data

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

OrbPairId : 2139945, Prediction : 24.796859

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 : -0.638218

Neg data

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

OrbPairId : 4735884, Prediction : 4.674033

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

OrbPairId : 4735840, Prediction : 0.901155

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

OrbPairId : 4735796, Prediction : 13.783656

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

OrbPairId : 4735748, Prediction : 16.203954

[H-].[H-:10].[H:21][CH2:20]C(=O)NC.CC(=O)NC

OrbPairId : 4735609, Prediction : 6.384246

[H-].[H-:10].[CH3:20][C:21](=O)NC.CC(=O)NC

OrbPairId : 4735575, Prediction : 9.321297

[H-].[H-:10].[H:20][CH2:21]C(=O)NC.CC(=O)NC

OrbPairId : 4736356, Prediction : 9.493152

OPReactantPairId: 2481, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 2301, Prediction : 0.748576

Neg data

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

OrbPairId : 2756423, Prediction : 1.591505

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

OrbPairId : 2741729, Prediction : 1.069943

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

OrbPairId : 2681274, Prediction : 6.173506

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 : 12.884649

Neg data

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

OrbPairId : 2627209, Prediction : 14.314807

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 : 16.243365

Neg data

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

OrbPairId : 2572992, Prediction : 17.346872

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 : 7.881134

Neg data

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

OrbPairId : 991632, Prediction : 8.060148

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 : 11.842497

Neg data

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

OrbPairId : 22395, Prediction : 12.066543

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 : 9.365870

Neg data

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

OrbPairId : 4698618, Prediction : 12.227409

OPReactantPairId: 3091, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 2616, Prediction : 13.731042

Neg data

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

OrbPairId : 4718885, Prediction : 21.153837

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

OrbPairId : 4715983, Prediction : 17.571230

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 : 11.258497

CC(=C)C[OH:10].CC(=C)CO.C[C+:20](C)CO.C[C+](C)CO

OrbPairId : 868, Prediction : 25.060235

Neg data

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

OrbPairId : 730795, Prediction : 18.989469

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

OrbPairId : 730716, Prediction : 22.742598

CC(=C)CO.CC(=C)CO.C[C+:21](C)[CH2:20][OH:10].C[C+](C)CO

OrbPairId : 715151, Prediction : 16.649437

CC(=C)CO.CC(=C)CO.C[C+](C)C[OH:10].C[C+:20](C)CO

OrbPairId : 714454, Prediction : 18.688124

CC(=C)CO.CC(=C)CO.C[C+:20](C)C[OH:10].C[C+](C)CO

OrbPairId : 714377, Prediction : 24.690309

CC(=C)CO.CC(=C)CO.C[C+:20](C)[CH2:11][OH:10].C[C+](C)CO

OrbPairId : 703783, Prediction : 13.597975

CC(=C)CO.CC(=C)CO.C[C+](C)[CH2:10][OH:11].C[C+:20](C)CO

OrbPairId : 693417, Prediction : 14.843584

CC(=C)CO.CC(=C)CO.C[C+:20](C)[CH2:10][OH:11].C[C+](C)CO

OrbPairId : 693339, Prediction : 15.630582

C[C:11](=[CH2:10])CO.CC(=C)CO.C[C+:20](C)CO.C[C+](C)CO

OrbPairId : 599761, Prediction : 28.445101

C[C:10](=[CH2:11])CO.CC(=C)CO.C[C+:20](C)CO.C[C+](C)CO

OrbPairId : 590404, Prediction : 18.072810

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

OrbPairId : 652540, Prediction : 13.236867

CC(=C)[CH2:11][OH:10].CC(=C)CO.C[C+:20](C)CO.C[C+](C)CO

OrbPairId : 631257, Prediction : 13.471537

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 : 9.726910

Neg data

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

OrbPairId : 14932, Prediction : 11.445365

OPReactantPairId: 3054, ReactionConditionsId: 6

NumPos: 1, numNeg: 7

Pos data

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

OrbPairId : 2566, Prediction : 12.517628

Neg data

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

OrbPairId : 4605856, Prediction : 16.940100

[H-].[H-:10].C1[CH:20](O1)[OH:21].C1C(O1)O

OrbPairId : 4605412, Prediction : 17.611274

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

OrbPairId : 4605273, Prediction : 18.324195

[H-].[H-:10].[CH2:21]1[CH:20](O1)O.C1C(O1)O

OrbPairId : 4605183, Prediction : 14.332848

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

OrbPairId : 4605087, Prediction : 15.697300

[H-].[H-:10].[CH2:20]1[CH:21](O1)O.C1C(O1)O

OrbPairId : 4605056, Prediction : 16.463897

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

OrbPairId : 4604939, Prediction : 20.039947

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 : 9.181571

Neg data

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

OrbPairId : 4475709, Prediction : 14.936227

OPReactantPairId: 3050, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 2563, Prediction : 9.175462

Neg data

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

OrbPairId : 4597176, Prediction : 10.741819

[H-].[H-:10].[CH3:20][c:21]1ccncc1.Cc1ccncc1

OrbPairId : 4596695, Prediction : 9.738338

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 : 12.537889

Neg data

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

OrbPairId : 4612438, Prediction : 23.693760

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

OrbPairId : 4611892, Prediction : 24.314032

OPReactantPairId: 1591, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 739, Prediction : 10.013950

Neg data

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

OrbPairId : 289621, Prediction : 13.393084

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

OrbPairId : 288736, Prediction : 16.395408

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

OrbPairId : 301989, Prediction : 11.364055

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 : -3.959278

Neg data

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

OrbPairId : 3026059, Prediction : 12.376566

Cc1cccc[c:21]1[I:20].Cc1ccccc1I.[NH2-:10].[NH2-]

OrbPairId : 3025987, Prediction : 13.393886

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

OrbPairId : 3025916, Prediction : 5.132075

C[c:21]1[cH:22][cH:23]cc[c:20]1I.Cc1ccccc1I.[NH2-:10].[NH2-]

OrbPairId : 3025677, Prediction : 12.337614

Cc1[cH:23][cH:22][cH:21][cH:20]c1I.Cc1ccccc1I.[NH2-:10].[NH2-]

OrbPairId : 3025202, Prediction : -0.379985

Cc1cc[cH:21][cH:20]c1I.Cc1ccccc1I.[NH2-:10].[NH2-]

OrbPairId : 3024154, Prediction : -3.660281

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

OrbPairId : 3023852, Prediction : -2.904083

C[c:21]1cccc[c:20]1I.Cc1ccccc1I.[NH2-:10].[NH2-]

OrbPairId : 3023682, Prediction : 12.223983

[H:20][CH2:21][c:22]1cccc[c:23]1I.Cc1ccccc1I.[NH2-:10].[NH2-]

OrbPairId : 3023447, Prediction : 13.137548

[H:20][CH2:21][c:22]1[cH:23]cccc1I.Cc1ccccc1I.[NH2-:10].[NH2-]

OrbPairId : 3023291, Prediction : 6.481026

[H:23][CH2:22][c:21]1cccc[c:20]1I.Cc1ccccc1I.[NH2-:10].[NH2-]

OrbPairId : 3023037, Prediction : 4.666074

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

OrbPairId : 3022960, Prediction : 4.381911

[CH3:20][c:21]1ccccc1I.Cc1ccccc1I.[NH2-:10].[NH2-]

OrbPairId : 3022885, Prediction : 10.133442

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 : 15.910596

Neg data

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

OrbPairId : 1787320, Prediction : 16.170012

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 : -1.008586

Neg data

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

OrbPairId : 5383918, Prediction : 7.095343

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

OrbPairId : 5383860, Prediction : 14.904796

[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 : 9.430747

[H-].[H-:10].CNC(=O)CC(=O)[CH2:20][c:21]1ccccc1.CNC(=O)CC(=O)Cc1ccccc1

OrbPairId : 5380835, Prediction : 6.331632

[H-].[H-:10].CNC(=O)C[C:21](=O)[CH2:20]c1ccccc1.CNC(=O)CC(=O)Cc1ccccc1

OrbPairId : 5380714, Prediction : 3.794977

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

OrbPairId : 5380594, Prediction : 10.998147

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

OrbPairId : 5380521, Prediction : 10.517041

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

OrbPairId : 5380443, Prediction : 20.572975

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

OrbPairId : 5380371, Prediction : 16.015270

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

OrbPairId : 5380317, Prediction : -0.719658

[H-].[H-:10].CNC(=O)[CH2:20][C:21](=O)Cc1ccccc1.CNC(=O)CC(=O)Cc1ccccc1

OrbPairId : 5379996, Prediction : 14.167946

[H-].[H-:10].CN[C:21](=O)[CH2:20]C(=O)Cc1ccccc1.CNC(=O)CC(=O)Cc1ccccc1

OrbPairId : 5379863, Prediction : 11.388431

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

OrbPairId : 5379661, Prediction : 20.523650

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

OrbPairId : 5379592, Prediction : 0.560599

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

OrbPairId : 5379458, Prediction : 11.517336

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 : 0.170108

Neg data

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

OrbPairId : 4450760, Prediction : 19.984493

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

OrbPairId : 4450382, Prediction : 14.307144

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

OrbPairId : 4450001, Prediction : 12.641296

[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 : 16.852866

[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 : 8.620130

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

OrbPairId : 4446517, Prediction : 11.123936

[H-].[H-:10].CNC(=O)C=[C:21]([CH2:20]c1ccccc1)O.CNC(=O)C=C(Cc1ccccc1)O

OrbPairId : 4446369, Prediction : 9.795619

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

OrbPairId : 4446305, Prediction : 12.249513

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

OrbPairId : 4446129, Prediction : 6.953764

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

OrbPairId : 4445968, Prediction : 15.087389

[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 : 15.520666

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

OrbPairId : 4445800, Prediction : 4.704097

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

OrbPairId : 4445254, Prediction : 9.311495

[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 : 1.396479

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

OrbPairId : 4444946, Prediction : 4.661660

OPReactantPairId: 2432, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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 : 24.050959

Neg data

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

OrbPairId : 2538232, Prediction : 24.481406

OPReactantPairId: 3059, ReactionConditionsId: 6

NumPos: 1, numNeg: 17

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 : 2.267265

Neg data

[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 : 3.794569

[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 : 8.026218

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

OrbPairId : 5197303, Prediction : 11.388483

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

OrbPairId : 5197221, Prediction : 8.837243

[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 : 3.296485

[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 : 8.337976

[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 : 5.671656

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

OrbPairId : 5195321, Prediction : 8.752262

[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 : 3.468002

[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 : 4.897535

[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 : 7.733417

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

OrbPairId : 4620316, Prediction : 8.461612

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

OrbPairId : 4619825, Prediction : 9.714186

[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 : 7.266548

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

OrbPairId : 4619480, Prediction : 10.432948

[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 : 5.359401

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

OrbPairId : 4618847, Prediction : 6.337216

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 : 20.401473

Neg data

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

OrbPairId : 1303802, Prediction : 21.619971

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 : 1.786502

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 : 6.946236

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

OrbPairId : 2765839, Prediction : 2.919135

C[C:11](=[CH2:10])N1CCCC1.CC(=C)N1CCCC1.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 2698241, Prediction : 3.080025

OPReactantPairId: 3036, ReactionConditionsId: 6

NumPos: 2, numNeg: 1

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 : 16.163605

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

OrbPairId : 2539, Prediction : 16.065813

Neg data

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

OrbPairId : 5349983, Prediction : 17.506703

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 : 8.180669

Neg data

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

OrbPairId : 1865308, Prediction : 9.077537

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 : 11.224214

Neg data

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

OrbPairId : 4600818, Prediction : 18.999511

OPReactantPairId: 3064, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 2583, Prediction : 12.700541

Neg data

[H-].[H-:10].C1[CH:20]([O:21]1)CCCO.C1C(O1)CCCO

OrbPairId : 4625397, Prediction : 12.988621

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

OrbPairId : 4625011, Prediction : 15.246111

OPReactantPairId: 2991, ReactionConditionsId: 1

NumPos: 2, numNeg: 4

Pos data

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

OrbPairId : 2450, Prediction : 13.447905

CC[OH:10].CCO.C[CH+:20]c1ccccc1.C[CH+]c1ccccc1

OrbPairId : 2451, Prediction : 21.593646

Neg data

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

OrbPairId : 4543606, Prediction : 15.248367

CCO.CCO.C[CH+:20][c:11]1[cH:10]cccc1.C[CH+]c1ccccc1

OrbPairId : 4470665, Prediction : 16.968286

CCO.CCO.C[CH+][c:13]1[cH:12][cH:11][cH:10]cc1.C[CH+:20]c1ccccc1

OrbPairId : 4478473, Prediction : 14.209179

CCO.CCO.C[CH+:20][c:13]1[cH:12][cH:11][cH:10]cc1.C[CH+]c1ccccc1

OrbPairId : 4478396, Prediction : 19.331341

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 : 7.528993

Neg data

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

OrbPairId : 871035, Prediction : 16.422398

CC[NH2:10].CCN.C=C[C:20]#[NH+:21].C=CC#[NH+]

OrbPairId : 870652, Prediction : 15.189355

C[CH2:11][NH2:10].CCN.C=C[C:20]#[NH+:21].C=CC#[NH+]

OrbPairId : 865865, Prediction : 8.003688

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

OrbPairId : 820451, Prediction : 11.634453

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 : 18.331623

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

OrbPairId : 2470, Prediction : 13.845105

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

OrbPairId : 2468, Prediction : 13.612286

Neg data

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

OrbPairId : 4607477, Prediction : 15.088775

OPReactantPairId: 2097, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1285, Prediction : 12.758456

Neg data

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

OrbPairId : 1780434, Prediction : 14.200262

OPReactantPairId: 3088, ReactionConditionsId: 6

NumPos: 1, numNeg: 7

Pos data

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

OrbPairId : 2613, Prediction : 12.472093

Neg data

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

OrbPairId : 4705406, Prediction : 15.779444

[H-].[H-:10].CC1[CH:20](O1)[OH:21].CC1C(O1)O

OrbPairId : 4704826, Prediction : 16.275963

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

OrbPairId : 4704671, Prediction : 17.303604

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

OrbPairId : 4704576, Prediction : 13.479998

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

OrbPairId : 4704352, Prediction : 14.984459

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

OrbPairId : 4704192, Prediction : 18.981654

[H-].[H-:10].[CH3:21][CH:20]1C(O1)O.CC1C(O1)O

OrbPairId : 4704091, Prediction : 15.163044

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 : 17.547553

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 : 18.611372

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 : 10.758566

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 : 14.935434

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 : 14.576698

Neg data

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

OrbPairId : 916522, Prediction : 18.710602

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 : 18.300420

[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 : 18.353755

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 : 21.810979

OPReactantPairId: 2304, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

CO[C:22](=[O:23])[CH:21]=[CH2:20].COC(=O)C=C.[C-:10]#N.[C-]#N

OrbPairId : 2305, Prediction : 19.934205

Neg data

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

OrbPairId : 2044231, Prediction : 19.947374

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 : 9.853331

Neg data

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

OrbPairId : 4975892, Prediction : 15.202915

OPReactantPairId: 2980, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2339, Prediction : 21.027212

Neg data

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

OrbPairId : 4547412, Prediction : 22.252020

OPReactantPairId: 2936, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 2214, Prediction : -1.319058

Neg data

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

OrbPairId : 4764553, Prediction : 2.401528

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

OrbPairId : 4764502, Prediction : 1.475658

OPReactantPairId: 2979, ReactionConditionsId: 1

NumPos: 1, numNeg: 5

Pos data

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

OrbPairId : 2336, Prediction : 7.913132

Neg data

C=C[CH+:20]c1c[cH:13][cH:12][cH:11][cH:10]1.C=C[CH+]c1ccccc1

OrbPairId : 4503661, Prediction : 8.069463

C=C[CH+:20]c1c[cH:11][cH:10]cc1.C=C[CH+]c1ccccc1

OrbPairId : 4496093, Prediction : 11.535371

C=C[CH+][c:13]1[cH:12][cH:11][cH:10]cc1.C=C[CH+:20]c1ccccc1

OrbPairId : 4428680, Prediction : 10.675521

C=C[CH+:20][c:13]1[cH:12][cH:11][cH:10]cc1.C=C[CH+]c1ccccc1

OrbPairId : 4428605, Prediction : 15.651677

C=C[CH+:20][c:11]1[cH:10]cccc1.C=C[CH+]c1ccccc1

OrbPairId : 4420334, Prediction : 12.897333

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 : 21.446610

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 : 22.716961

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 : 7.723310

Neg data

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

OrbPairId : 824843, Prediction : 11.831622

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 : 7.148097

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 : 8.629511

OPReactantPairId: 3073, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2592, Prediction : 12.458911

Neg data

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

OrbPairId : 4663806, Prediction : 18.846282

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 : 9.212482

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 : 10.060492

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

OrbPairId : 4488485, Prediction : 12.083774

OPReactantPairId: 3355, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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 : 20.091320

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 : 22.234040

OPReactantPairId: 1993, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1170, Prediction : 12.041302

Neg data

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

OrbPairId : 1272176, Prediction : 12.448086

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 : 22.763407

Neg data

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

OrbPairId : 8958183, Prediction : 24.502977

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 : -1.255446

Neg data

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

OrbPairId : 3127121, Prediction : -1.052251

OPReactantPairId: 3053, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 2567, Prediction : 12.647924

Neg data

[H-].[H-:10].C1[CH:20]([O:21]1)CCCCO.C1C(O1)CCCCO

OrbPairId : 4600500, Prediction : 12.938244

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

OrbPairId : 4600053, Prediction : 15.195456

OPReactantPairId: 2997, ReactionConditionsId: 1

NumPos: 4, numNeg: 1

Pos data

[H:20][CH:21](C)[C+:22]1CCCC(C1)C.CC[C+]1CCCC(C1)C.CC[OH:10].CCO

OrbPairId : 2474, Prediction : 13.650977

CC[C+:20]1CCCC(C1)C.CC[C+]1CCCC(C1)C.CC[OH:10].CCO

OrbPairId : 2478, Prediction : 18.086659

[H:20][CH:21]1CCC(C[C+:22]1CC)C.CC[C+]1CCCC(C1)C.CC[OH:10].CCO

OrbPairId : 2477, Prediction : 13.493126

[H:20][CH:21]1C(CCC[C+:22]1CC)C.CC[C+]1CCCC(C1)C.CC[OH:10].CCO

OrbPairId : 2475, Prediction : 13.721534

Neg data

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

OrbPairId : 4601759, Prediction : 14.521546

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 : 15.284027

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 : 15.816380

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 : 21.368058

[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 : 21.405453

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 : 22.176982

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 : 19.990348

Neg data

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

OrbPairId : 4720754, Prediction : 21.209186

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 : 12.589829

Neg data

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

OrbPairId : 4478304, Prediction : 15.310099

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 : 15.859564

Neg data

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

OrbPairId : 1775303, Prediction : 16.987055

OPReactantPairId: 3529, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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 : 26.131011

Neg data

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

OrbPairId : 6734923, Prediction : 27.418281

OPReactantPairId: 2117, ReactionConditionsId: 6

NumPos: 2, numNeg: 6

Pos data

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

OrbPairId : 1306, Prediction : 5.126502

Cc1ccc[n:21][cH:20]1.Cc1cccnc1.[NH2-:10].[NH2-]

OrbPairId : 1307, Prediction : 4.639163

Neg data

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

OrbPairId : 1807447, Prediction : 12.972070

C[c:23]1cc[cH:20][n:21][cH:22]1.Cc1cccnc1.[NH2-:10].[NH2-]

OrbPairId : 1805407, Prediction : 7.059595

[H:20][CH2:21][c:22]1cccn[cH:23]1.Cc1cccnc1.[NH2-:10].[NH2-]

OrbPairId : 1805064, Prediction : 13.390939

[H:20][CH2:21][c:22]1[cH:23]ccnc1.Cc1cccnc1.[NH2-:10].[NH2-]

OrbPairId : 1804813, Prediction : 6.696851

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

OrbPairId : 1804367, Prediction : 6.128344

[CH3:20][c:21]1cccnc1.Cc1cccnc1.[NH2-:10].[NH2-]

OrbPairId : 1804288, Prediction : 10.670694

OPReactantPairId: 2459, ReactionConditionsId: 3

NumPos: 1, numNeg: 6

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 : 20.474844

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 : 22.075581

[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 : 22.305649

[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 : 22.316924

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

OrbPairId : 2959331, Prediction : 22.336888

[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 : 23.188003

[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 : 23.210760

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 : 21.082052

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 : 21.562876

OPReactantPairId: 3550, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:20][O:21]CC.CCO.CCOC(=O)C(C1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C.CCOC(=O)C(C1CCCC(=C1)[O-])C(=O)C

OrbPairId : 3317, Prediction : 10.166644

Neg data

CCO.CCO.CCO[C:20](=[O:21])C(C1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C.CCOC(=O)C(C1CCCC(=C1)[O-])C(=O)C

OrbPairId : 7669122, Prediction : 10.625241

OPReactantPairId: 2567, ReactionConditionsId: 6

NumPos: 2, numNeg: 10

Pos data

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

OrbPairId : 1811, Prediction : 12.418880

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

OrbPairId : 1810, Prediction : 13.845553

Neg data

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

OrbPairId : 3224681, Prediction : 17.330880

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

OrbPairId : 3224496, Prediction : 13.141843

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

OrbPairId : 3224157, Prediction : 12.940644

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

OrbPairId : 3223928, Prediction : 20.757947

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

OrbPairId : 3223840, Prediction : 15.240405

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

OrbPairId : 3223510, Prediction : 21.420751

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

OrbPairId : 3223192, Prediction : 16.348737

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

OrbPairId : 3222642, Prediction : 16.252115

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

OrbPairId : 3222078, Prediction : 14.561082

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

OrbPairId : 3221836, Prediction : 13.216623

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 : 23.715843

Neg data

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

OrbPairId : 3690016, Prediction : 25.850737

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 : 17.442625

Neg data

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

OrbPairId : 2904962, Prediction : 21.342422

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 : 11.083472

Neg data

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

OrbPairId : 1642727, Prediction : 12.473144

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 : 10.487549

Neg data

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

OrbPairId : 4495142, Prediction : 14.142393

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 : 12.432444

Neg data

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

OrbPairId : 4382369, Prediction : 23.591417

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

OrbPairId : 4381745, Prediction : 24.202443

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 : 11.357955

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 : 12.535849

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 : 7.007288

Neg data

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

OrbPairId : 716802, Prediction : 9.478840

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

OrbPairId : 680466, Prediction : 13.056310

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

OrbPairId : 679960, Prediction : 9.203916

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

OrbPairId : 679900, Prediction : 12.107941

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 : 12.484442

Neg data

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

OrbPairId : 4694111, Prediction : 23.646541

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

OrbPairId : 4693463, Prediction : 24.258202

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 : 10.238011

Neg data

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

OrbPairId : 4640058, Prediction : 13.540547

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 : 10.633281

Neg data

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

OrbPairId : 4470438, Prediction : 15.623743

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 : 9.832569

Neg data

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

OrbPairId : 39462, Prediction : 12.873552

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 : 17.101895

Neg data

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

OrbPairId : 2065697, Prediction : 19.391741

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 : -5.696361

Neg data

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

OrbPairId : 1700832, Prediction : -4.759439

[H:20][CH2:21]c1ccccc1Br.Cc1ccccc1Br.[NH2-:10].[NH2-]

OrbPairId : 1700793, Prediction : 12.597184

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

OrbPairId : 1700718, Prediction : 5.941787

C[c:21]1[cH:22][cH:23]cc[c:20]1Br.Cc1ccccc1Br.[NH2-:10].[NH2-]

OrbPairId : 1700594, Prediction : 12.943349

Cc1[cH:23][cH:22][cH:21][cH:20]c1Br.Cc1ccccc1Br.[NH2-:10].[NH2-]

OrbPairId : 1700367, Prediction : 0.038160

Cc1cc[cH:21][cH:20]c1Br.Cc1ccccc1Br.[NH2-:10].[NH2-]

OrbPairId : 1699849, Prediction : -3.178281

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

OrbPairId : 1699684, Prediction : -2.704053

C[c:21]1cccc[c:20]1Br.Cc1ccccc1Br.[NH2-:10].[NH2-]

OrbPairId : 1699596, Prediction : 12.908084

[H:20][CH2:21][c:22]1cccc[c:23]1Br.Cc1ccccc1Br.[NH2-:10].[NH2-]

OrbPairId : 1699481, Prediction : 13.277006

[H:20][CH2:21][c:22]1[cH:23]cccc1Br.Cc1ccccc1Br.[NH2-:10].[NH2-]

OrbPairId : 1699405, Prediction : 6.617373

[H:23][CH2:22][c:21]1cccc[c:20]1Br.Cc1ccccc1Br.[NH2-:10].[NH2-]

OrbPairId : 1699281, Prediction : 5.244210

[H:21][CH2:20]c1ccccc1Br.Cc1ccccc1Br.[NH2-:10].[NH2-]

OrbPairId : 1699236, Prediction : 4.832408

[CH3:20][c:21]1ccccc1Br.Cc1ccccc1Br.[NH2-:10].[NH2-]

OrbPairId : 1699196, Prediction : 10.351851

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 : 23.332422

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

OrbPairId : 2007, Prediction : 14.843859

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

OrbPairId : 2006, Prediction : 15.782349

Neg data

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

OrbPairId : 1187680, Prediction : 24.074331

OPReactantPairId: 1687, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 840, Prediction : 9.855170

Neg data

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

OrbPairId : 512994, Prediction : 13.350706

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

OrbPairId : 511905, Prediction : 13.215301

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 : 18.085319

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

OrbPairId : 752, Prediction : 17.427785

Neg data

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

OrbPairId : 546913, Prediction : 20.304141

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 : 9.956235

Neg data

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

OrbPairId : 4559518, Prediction : 16.278444

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 : -4.251086

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

OrbPairId : 1805, Prediction : -5.239027

Neg data

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

OrbPairId : 3113595, Prediction : -0.900766

[H:20][c:21]1c(cccn1)Cl.c1cc(cnc1)Cl.[NH2-:10].[NH2-]

OrbPairId : 3113570, Prediction : -2.259471

[H:20][c:21]1ccc(cn1)Cl.c1cc(cnc1)Cl.[NH2-:10].[NH2-]

OrbPairId : 3113529, Prediction : -1.475981

c1c[c:21](cnc1)[Cl:20].c1cc(cnc1)Cl.[NH2-:10].[NH2-]

OrbPairId : 3113477, Prediction : 10.008972

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

OrbPairId : 3113422, Prediction : -4.455569

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

OrbPairId : 3113334, Prediction : 5.254025

c1[cH:20][c:21](cnc1)Cl.c1cc(cnc1)Cl.[NH2-:10].[NH2-]

OrbPairId : 3113301, Prediction : 0.179041

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

OrbPairId : 3113189, Prediction : -5.140170

c1[cH:21][c:20](cnc1)Cl.c1cc(cnc1)Cl.[NH2-:10].[NH2-]

OrbPairId : 3113121, Prediction : 14.667789

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

OrbPairId : 3112963, Prediction : 3.782791

c1cc([cH:20][n:21]c1)Cl.c1cc(cnc1)Cl.[NH2-:10].[NH2-]

OrbPairId : 3112913, Prediction : 4.433207

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

OrbPairId : 3112894, Prediction : 0.249439

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

OrbPairId : 3112693, Prediction : -0.206723

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

OrbPairId : 3112605, Prediction : 6.295833

[cH:21]1cc(cn[cH:20]1)Cl.c1cc(cnc1)Cl.[NH2-:10].[NH2-]

OrbPairId : 3112534, Prediction : 2.788814

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

OrbPairId : 3112433, Prediction : 4.577873

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

OrbPairId : 3112381, Prediction : -4.023998

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

OrbPairId : 3112341, Prediction : 14.569192

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 : 6.741411

Neg data

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

OrbPairId : 2939267, Prediction : 7.886411

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 : 11.327286

Neg data

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

OrbPairId : 4697702, Prediction : 15.689068

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

OrbPairId : 4697661, Prediction : 16.782083

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

OrbPairId : 4697146, Prediction : 12.395551

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

OrbPairId : 4697091, Prediction : 11.979807

[H-].[H-:10].[CH3:20][CH:21]=CC(=O)C.CC=CC(=O)C

OrbPairId : 4696820, Prediction : 12.106632

OPReactantPairId: 3090, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

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 : 19.782718

Neg data

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

OrbPairId : 4712790, Prediction : 20.035697

OPReactantPairId: 2564, ReactionConditionsId: 6

NumPos: 2, numNeg: 9

Pos data

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

OrbPairId : 1807, Prediction : 13.208365

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

OrbPairId : 1806, Prediction : 12.860289

Neg data

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

OrbPairId : 3034505, Prediction : 16.274888

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

OrbPairId : 3034386, Prediction : 16.365151

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

OrbPairId : 3034345, Prediction : 16.139521

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

OrbPairId : 3034236, Prediction : 16.072563

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

OrbPairId : 3034208, Prediction : 21.176505

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

OrbPairId : 3034041, Prediction : 14.695819

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

OrbPairId : 3033965, Prediction : 21.820189

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

OrbPairId : 3033931, Prediction : 13.178125

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

OrbPairId : 3033827, Prediction : 15.797086

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 : 14.182708

Neg data

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

OrbPairId : 3708787, Prediction : 17.181696

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

OrbPairId : 3708756, Prediction : 14.724067

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

OrbPairId : 3708607, Prediction : 19.374202

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

OrbPairId : 3708577, Prediction : 23.518931

OPReactantPairId: 3060, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2575, Prediction : 12.407011

Neg data

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

OrbPairId : 4619663, Prediction : 18.784017

OPReactantPairId: 2538, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

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 : 13.727718

Neg data

[H:20][C:21](=NC)C=C.C[C:11](=[CH2:10])[O-:12].CC(=C)[O-].CN=CC=C

OrbPairId : 2949086, Prediction : 13.749662

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

OrbPairId : 2948517, Prediction : 13.772130

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

OrbPairId : 2947835, Prediction : 17.857122

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 : 12.830727

Neg data

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

OrbPairId : 4675828, Prediction : 15.036282

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 : 12.947574

Neg data

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

OrbPairId : 1588831, Prediction : 17.983031

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 : 15.303140

Neg data

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

OrbPairId : 4624578, Prediction : 24.591986

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

OrbPairId : 4624095, Prediction : 24.446080

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 : 21.309126

Neg data

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

OrbPairId : 6919771, Prediction : 22.525157

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 : 20.131605

Neg data

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

OrbPairId : 1305010, Prediction : 21.180900

OPReactantPairId: 3049, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2562, Prediction : 7.384247

Neg data

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

OrbPairId : 4747675, Prediction : 8.618997

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 : 10.235140

Neg data

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

OrbPairId : 4477245, Prediction : 17.406244

OPReactantPairId: 3011, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 2503, Prediction : 12.757215

Neg data

[H-].[H-:10].C1[CH:20]([O:21]1)CCO.C1C(O1)CCO

OrbPairId : 4448850, Prediction : 13.229200

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

OrbPairId : 4448523, Prediction : 15.301008

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 : 9.802018

Neg data

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

OrbPairId : 4881387, Prediction : 15.140656

OPReactantPairId: 3003, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 2489, Prediction : 12.595703

Neg data

[H-].[H-:10].C1[CH:20]([O:21]1)CCCCCO.C1C(O1)CCCCCO

OrbPairId : 4390945, Prediction : 12.889911

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

OrbPairId : 4390506, Prediction : 15.144948

OPReactantPairId: 3002, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 2488, Prediction : 3.547644

Neg data

[H:20][O:21]CC(C)Br.CC(C[OH:10])Br

OrbPairId : 4426754, Prediction : 4.478486

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

OrbPairId : 4424345, Prediction : 11.292551

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

OrbPairId : 4424258, Prediction : 9.731502

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 : 6.998410

Neg data

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

OrbPairId : 4619498, Prediction : 11.082050

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

OrbPairId : 4619318, Prediction : 13.640036

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

OrbPairId : 4619121, Prediction : 9.368775

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

OrbPairId : 4618915, Prediction : 8.123065

[H-].[H-:10].[H:20][CH2:21][C:22]([CH3:23])(C#N)O.CC(C)(C#N)O

OrbPairId : 4618557, Prediction : 7.600256

[H-].[H-:10].[CH3:20][C:21](C)(C#N)O.CC(C)(C#N)O

OrbPairId : 4618394, Prediction : 8.723772

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 : 3.477715

Neg data

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

OrbPairId : 1069537, Prediction : 4.171632

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

OrbPairId : 995999, Prediction : 4.444509

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 : 10.005651

Neg data

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

OrbPairId : 4600942, Prediction : 12.098664

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

OrbPairId : 4600287, Prediction : 15.408452

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

OrbPairId : 4600215, Prediction : 16.171356

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

OrbPairId : 4599391, Prediction : 10.486421

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 : 16.097234

Neg data

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

OrbPairId : 4377884, Prediction : 24.115338

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

OrbPairId : 4377450, Prediction : 21.452726

OPReactantPairId: 2121, ReactionConditionsId: 6

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 1312, Prediction : 8.525732

Neg data

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

OrbPairId : 1577240, Prediction : 14.535100

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

OrbPairId : 1577183, Prediction : 14.528958

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

OrbPairId : 1559514, Prediction : 20.912711

OPReactantPairId: 3004, ReactionConditionsId: 1

NumPos: 2, numNeg: 2

Pos data

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

OrbPairId : 2491, Prediction : 28.962232

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

OrbPairId : 2490, Prediction : 21.108023

Neg data

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

OrbPairId : 4448299, Prediction : 21.169681

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

OrbPairId : 4485636, Prediction : 22.332918

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 : 27.518720

Neg data

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

OrbPairId : 7137397, Prediction : 28.008629

OPReactantPairId: 1730, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 886, Prediction : 11.310820

Neg data

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

OrbPairId : 610814, Prediction : 14.457848

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 : 20.534966

Neg data

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

OrbPairId : 2903873, Prediction : 20.690042

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

OrbPairId : 2902889, Prediction : 24.469468

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 : 7.750640

Neg data

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

OrbPairId : 339428, Prediction : 10.150713

OPReactantPairId: 3094, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 2621, Prediction : 9.718858

Neg data

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

OrbPairId : 4720673, Prediction : 13.683478

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

OrbPairId : 4720599, Prediction : 12.185665

OPReactantPairId: 1823, ReactionConditionsId: 1

NumPos: 1, numNeg: 5

Pos data

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

OrbPairId : 987, Prediction : 5.475028

Neg data

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

OrbPairId : 850091, Prediction : 15.790314

CC[OH:10].CCO.C=C[C:20]#[NH+:21].C=CC#[NH+]

OrbPairId : 849705, Prediction : 13.196260

[H:20][N+:21]#C[CH:11]=[CH2:10].CCO.CCO.C=CC#[NH+]

OrbPairId : 796098, Prediction : 6.802675

CCO.CCO.[CH2:10]=[CH:11]C#[NH+].C=C[C:20]#[NH+:21]

OrbPairId : 795491, Prediction : 6.262401

CCO.CCO.[CH2:10]=[CH:11][C:20]#[NH+:21].C=CC#[NH+]

OrbPairId : 795425, Prediction : 11.634453

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 : 8.921912

Neg data

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

OrbPairId : 4535413, Prediction : 9.725337

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

OrbPairId : 4535071, Prediction : 16.342643

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 : 0.589314

Neg data

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

OrbPairId : 427422, Prediction : 1.228854

OPReactantPairId: 3360, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3114, Prediction : 10.949631

Neg data

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

OrbPairId : 6075934, Prediction : 13.329638

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 : 19.957928

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 : 25.286663

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 : 19.408227

Neg data

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

OrbPairId : 3510086, Prediction : 19.953056

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 : 26.722581

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

OrbPairId : 2906, Prediction : 21.405862

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 : 24.540323

OPReactantPairId: 3371, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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 : 16.709932

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 : 20.151742

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

OrbPairId : 6212146, Prediction : 16.825749

OPReactantPairId: 3069, ReactionConditionsId: 6

NumPos: 1, numNeg: 5

Pos data

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

OrbPairId : 2588, Prediction : 12.914571

Neg data

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

OrbPairId : 4643043, Prediction : 15.533275

[H-].[H-:10].C1[CH:20](O1)[CH2:21]O.C1C(O1)CO

OrbPairId : 4642251, Prediction : 15.367257

[H-].[H-:10].C1[CH:20]([O:21]1)CO.C1C(O1)CO

OrbPairId : 4642125, Prediction : 18.555577

[H-].[H-:10].[CH2:21]1[CH:20](O1)CO.C1C(O1)CO

OrbPairId : 4642048, Prediction : 15.112510

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

OrbPairId : 4641833, Prediction : 15.567897

OPReactantPairId: 1463, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 595, Prediction : 10.052677

Neg data

[H:20][O+:21]=CC=C.CC[OH:10].CCO.C=CC=[OH+]

OrbPairId : 38713, Prediction : 13.664592

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

OrbPairId : 37963, Prediction : 13.418436

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 : 7.503733

Neg data

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

OrbPairId : 1420587, Prediction : 12.895066

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

OrbPairId : 1409351, Prediction : 11.260057

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 : 8.861134

Neg data

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

OrbPairId : 2309041, Prediction : 9.780535

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

OrbPairId : 2308871, Prediction : 9.866245

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 : 12.959679

Neg data

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

OrbPairId : 7366123, Prediction : 23.829352

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 : 15.874935

Neg data

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

OrbPairId : 2649438, Prediction : 20.671093

[C-:11]#[C:10]CCCBr.[C-]#CCC[CH2:20][Br:21].[NH2-].[NH2-]

OrbPairId : 2626625, Prediction : 19.717844

[C-:11]#[C:10]CC[CH2:20][Br:21].[C-]#CCCCBr.[NH2-].[NH2-]

OrbPairId : 2626586, Prediction : 18.063024

OPReactantPairId: 3062, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2578, Prediction : 12.510997

Neg data

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

OrbPairId : 4625301, Prediction : 18.897410

OPReactantPairId: 2481, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 1714, Prediction : -3.177431

Neg data

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

OrbPairId : 2699342, Prediction : -2.653618

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

OrbPairId : 2664987, Prediction : 2.254320

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 : 14.813575

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 : 17.140160

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 : 14.510037

Neg data

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

OrbPairId : 618078, Prediction : 15.090137

OPReactantPairId: 3093, ReactionConditionsId: 6

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 2620, Prediction : 13.493199

Neg data

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

OrbPairId : 5285948, Prediction : 15.091231

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

OrbPairId : 5283819, Prediction : 13.660264

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

OrbPairId : 5283751, Prediction : 13.843282

OPReactantPairId: 3704, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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 : 3.838007

Neg data

[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 : 5.287578

OPReactantPairId: 3019, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2519, Prediction : 12.858573

Neg data

[H-].[H-:10].c1ccc2c(c1)C(=O)N[C:20]2=[O:21].c1ccc2c(c1)C(=O)NC2=O

OrbPairId : 4477018, Prediction : 17.460438

OPReactantPairId: 2105, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 1294, Prediction : 6.541049

Neg data

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

OrbPairId : 1719807, Prediction : 7.641103

[cH:22]1[cH:23]cn[cH:20][cH:21]1.c1ccncc1.[NH2-:10].[NH2-]

OrbPairId : 1718770, Prediction : 8.284191

OPReactantPairId: 3048, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data

[H-].[H-:10].[H:20][O:21]CCCCC1C(O1)C.CC1C(O1)CCCCO

OrbPairId : 2560, Prediction : 12.595711

Neg data

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

OrbPairId : 4586009, Prediction : 13.309504

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 : 5.337337

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 : 10.446281

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

OrbPairId : 2765497, Prediction : 7.269309

C[C:11](=[CH2:10])N1CCCC1.CC(=C)N1CCCC1.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 2698245, Prediction : 7.552592

OPReactantPairId: 2125, ReactionConditionsId: 6

NumPos: 2, numNeg: 7

Pos data

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

OrbPairId : 1317, Prediction : 12.945819

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

OrbPairId : 1316, Prediction : 12.534973

Neg data

[H:20][C:21]1=CC#CC(=C1)C.CC1=CC=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 1755323, Prediction : 13.875913

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

OrbPairId : 1754853, Prediction : 16.324341

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

OrbPairId : 1754241, Prediction : 15.316148

CC1=C[CH:20]=[CH:21]C#C1.CC1=CC=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 1753690, Prediction : 13.054639

[H:20][C:21]1=CC#C[C:23](=[CH:22]1)C.CC1=CC=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 1753341, Prediction : 12.800766

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

OrbPairId : 1753087, Prediction : 15.893883

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

OrbPairId : 1753010, Prediction : 12.797004

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 : 9.841324

Neg data

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

OrbPairId : 1623780, Prediction : 10.422653

OPReactantPairId: 1570, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 719, Prediction : 17.272941

Neg data

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

OrbPairId : 309074, Prediction : 22.005669

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 : 17.313831

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

OrbPairId : 983, Prediction : 18.496483

Neg data

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

OrbPairId : 905031, Prediction : 21.145351

OPReactantPairId: 3416, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 3176, Prediction : 12.819875

Neg data

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

OrbPairId : 6336175, Prediction : 16.373216

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

OrbPairId : 6336123, Prediction : 13.255949

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 : -7.616094

Neg data

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

OrbPairId : 2859433, Prediction : -4.607226

[H:20][CH2:21]c1ccccc1Cl.Cc1ccccc1Cl.[NH2-:10].[NH2-]

OrbPairId : 2859401, Prediction : 12.845528

Cc1cccc[c:21]1[Cl:20].Cc1ccccc1Cl.[NH2-:10].[NH2-]

OrbPairId : 2859360, Prediction : 9.970603

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

OrbPairId : 2859314, Prediction : 6.742567

C[c:21]1[cH:22][cH:23]cc[c:20]1Cl.Cc1ccccc1Cl.[NH2-:10].[NH2-]

OrbPairId : 2859204, Prediction : 13.560481

Cc1[cH:23][cH:22][cH:21][cH:20]c1Cl.Cc1ccccc1Cl.[NH2-:10].[NH2-]

OrbPairId : 2859012, Prediction : 0.431225

Cc1cc[cH:21][cH:20]c1Cl.Cc1ccccc1Cl.[NH2-:10].[NH2-]

OrbPairId : 2858468, Prediction : -2.726480

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

OrbPairId : 2858318, Prediction : -2.592104

C[c:21]1cccc[c:20]1Cl.Cc1ccccc1Cl.[NH2-:10].[NH2-]

OrbPairId : 2858228, Prediction : 13.618230

[H:20][CH2:21][c:22]1cccc[c:23]1Cl.Cc1ccccc1Cl.[NH2-:10].[NH2-]

OrbPairId : 2858109, Prediction : 13.425518

[H:20][CH2:21][c:22]1[cH:23]cccc1Cl.Cc1ccccc1Cl.[NH2-:10].[NH2-]

OrbPairId : 2858019, Prediction : 6.792483

[H:23][CH2:22][c:21]1cccc[c:20]1Cl.Cc1ccccc1Cl.[NH2-:10].[NH2-]

OrbPairId : 2857882, Prediction : 5.849404

[H:21][CH2:20]c1ccccc1Cl.Cc1ccccc1Cl.[NH2-:10].[NH2-]

OrbPairId : 2857816, Prediction : 5.259996

[CH3:20][c:21]1ccccc1Cl.Cc1ccccc1Cl.[NH2-:10].[NH2-]

OrbPairId : 2857775, Prediction : 10.574476

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 : 14.627467

Neg data

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

OrbPairId : 2969873, Prediction : 15.667595

CC1C=CCC[CH:20]1[Br:21].CC1C=CCCC1Br.[NH2-:10].[NH2-]

OrbPairId : 2969741, Prediction : 17.449124

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 : 23.450298

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 : 25.372131

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 : 8.348464

Neg data

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

OrbPairId : 4714391, Prediction : 9.897637

OPReactantPairId: 1733, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 889, Prediction : 10.652943

Neg data

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

OrbPairId : 1011329, Prediction : 11.018942

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

OrbPairId : 1010424, Prediction : 11.640162

OPReactantPairId: 2696, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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 : 24.212362

Neg data

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

OrbPairId : 5261835, Prediction : 24.222525

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 : 12.519992

Neg data

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

OrbPairId : 1524940, Prediction : 18.964443

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 : 8.124246

Neg data

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

OrbPairId : 3646531, Prediction : 8.485181

OPReactantPairId: 3072, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 2591, Prediction : 12.563592

Neg data

[H-].[H-:10].[H:20][CH:21](CO)[CH2:22][Br:23].C(CO)CBr

OrbPairId : 4662514, Prediction : 15.198313

[H-].[H-:10].C(CO)[CH2:20][Br:21].C(CO)CBr

OrbPairId : 4662466, Prediction : 19.121076

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 : 9.342496

Neg data

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

OrbPairId : 4544385, Prediction : 14.236477

OPReactantPairId: 3092, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2618, Prediction : 13.716323

Neg data

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

OrbPairId : 4713043, Prediction : 20.131510

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 : 12.609553

Neg data

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

OrbPairId : 4804648, Prediction : 23.768288

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

OrbPairId : 4804173, Prediction : 24.371491

OPReactantPairId: 3071, ReactionConditionsId: 6

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 2590, Prediction : 6.925881

Neg data

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

OrbPairId : 4713448, Prediction : 7.999189

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

OrbPairId : 4713407, Prediction : 10.528630

[H-].[H-:10].[CH3:20][CH2:21]C(C)C#N.CCC(C)C#N

OrbPairId : 4712353, Prediction : 7.070856

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 : 9.103894

Neg data

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

OrbPairId : 4550611, Prediction : 10.194884

[H-].[H-:10].CC[C:20]#[N:21].CCC#N

OrbPairId : 4550572, Prediction : 11.194124

[H-].[H-:10].C[CH2:20][C:21]#N.CCC#N

OrbPairId : 4550406, Prediction : 9.889798

[H-].[H-:10].[CH3:21][CH2:20]C#N.CCC#N

OrbPairId : 4550348, Prediction : 9.872091

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 : 31.550221

Neg data

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

OrbPairId : 4909193, Prediction : 34.390475

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 : 12.991461

Neg data

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

OrbPairId : 4475833, Prediction : 14.217963

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

OrbPairId : 4475585, Prediction : 13.804250

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 : 17.711849

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

OrbPairId : 597, Prediction : 13.349913

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

OrbPairId : 596, Prediction : 13.092767

Neg data

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

OrbPairId : 195598, Prediction : 15.298024

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 : 9.680678

Neg data

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

OrbPairId : 224324, Prediction : 11.492116

[H:20][O+:21]=C(C=C)NCC.CCNC(=[OH+])C=C.CC[OH:10].CCO

OrbPairId : 35005, Prediction : 13.264610

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

OrbPairId : 33382, Prediction : 16.265402

OPReactantPairId: 2126, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1318, Prediction : -1.625434

Neg data

[H:20][NH:21][c:22]1[c-:10]ccc[c:23]1C.Cc1ccc[c-]c1N.N.N

OrbPairId : 1679559, Prediction : -0.470199

OPReactantPairId: 3083, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2608, Prediction : 9.088616

Neg data

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

OrbPairId : 4863259, Prediction : 10.089196

OPReactantPairId: 3557, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3325, Prediction : 17.854144

Neg data

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

OrbPairId : 6844453, Prediction : 19.065269

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 : 14.996214

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 : 17.369410

OPReactantPairId: 1445, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 575, Prediction : 10.245659

Neg data

CC[OH:10].CCO.CO[C:20](=[OH+:21])C=C.COC(=[OH+])C=C

OrbPairId : 16996, Prediction : 16.554894

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 : 15.956552

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

OrbPairId : 2513, Prediction : 15.977913

Neg data

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

OrbPairId : 4465677, Prediction : 17.160476

OPReactantPairId: 3023, ReactionConditionsId: 6

NumPos: 1, numNeg: 6

Pos data

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

OrbPairId : 2523, Prediction : -7.796504

Neg data

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

OrbPairId : 4496438, Prediction : -7.257431

[H-].[H-:10].[H:20][CH:21](C)NCC.CCNCC

OrbPairId : 4480247, Prediction : 3.816600

[H-].[H-:10].[H:20][CH:21](C)[NH:22][CH2:23]C.CCNCC

OrbPairId : 4479715, Prediction : -1.165725

[H-].[H-:10].C[CH2:20][NH:21]CC.CCNCC

OrbPairId : 4479474, Prediction : 7.057341

[H-].[H-:10].[CH3:21][CH2:20]NCC.CCNCC

OrbPairId : 4479396, Prediction : 3.735697

[H-].[H-:10].[H:23][CH2:22][CH:21]([H:20])NCC.CCNCC

OrbPairId : 4479353, Prediction : -6.244077

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 : 9.394204

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 : 13.136408

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

OrbPairId : 1142403, Prediction : 13.760829

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 : 1.096721

Neg data

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

OrbPairId : 1598789, Prediction : 3.249440

OPReactantPairId: 2115, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1304, Prediction : 12.827298

Neg data

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

OrbPairId : 1554065, Prediction : 14.816634

OPReactantPairId: 1577, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 724, Prediction : 11.255416

Neg data

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

OrbPairId : 259521, Prediction : 11.451316

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 : 10.327619

CC[OH:10].CCO.CC(C)C(CC[C+:20](C)C)Cl.CC(C)C(CC[C+](C)C)Cl

OrbPairId : 2533, Prediction : 18.402428

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 : 14.390956

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 : 15.896113

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 : 15.269450

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 : 4.869962

Neg data

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

OrbPairId : 1869758, Prediction : 6.868738

OPReactantPairId: 3007, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data

[H-].[H-:10].[H:20][O:21]CCCC1C(O1)C.CC1C(O1)CCCO

OrbPairId : 2498, Prediction : 12.648246

Neg data

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

OrbPairId : 4607503, Prediction : 13.357602